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 1ibl_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 0.000 176.284 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.633 32.600 0.055 0.000 1.302 2 R N 0.594 121.060 120.500 -0.056 0.000 2.651 2 R HA 0.681 5.021 4.340 0.000 0.000 0.278 2 R C -1.140 174.886 176.300 -0.456 0.000 1.010 2 R CA -0.807 55.141 56.100 -0.253 0.000 0.896 2 R CB 2.731 32.831 30.300 -0.333 0.000 1.211 2 R HN 0.181 nan 8.270 nan 0.000 0.456 3 R N 1.591 121.828 120.500 -0.437 0.000 2.594 3 R HA 0.291 4.631 4.340 0.000 0.000 0.272 3 R C -0.848 175.077 176.300 -0.626 0.000 1.074 3 R CA 0.386 56.272 56.100 -0.357 0.000 1.105 3 R CB 0.493 30.685 30.300 -0.179 0.000 1.008 3 R HN 0.449 nan 8.270 nan 0.000 0.472 4 Y N -0.483 119.777 120.300 -0.067 0.000 2.609 4 Y HA 0.219 4.769 4.550 0.000 0.000 0.336 4 Y C -0.588 175.208 175.900 -0.173 0.000 1.129 4 Y CA -0.977 57.067 58.100 -0.094 0.000 1.040 4 Y CB 2.056 40.459 38.460 -0.094 0.000 1.310 4 Y HN 0.461 nan 8.280 nan 0.000 0.460 5 E N 1.445 121.637 120.200 -0.013 0.000 2.183 5 E HA 0.432 4.782 4.350 0.000 0.000 0.250 5 E C -1.427 175.029 176.600 -0.240 0.000 0.901 5 E CA -0.542 55.694 56.400 -0.274 0.000 0.741 5 E CB 1.530 31.125 29.700 -0.175 0.000 1.182 5 E HN 0.279 nan 8.360 nan 0.000 0.425 6 V N 4.231 123.967 119.914 -0.296 0.000 2.370 6 V HA 0.070 4.190 4.120 0.000 0.000 0.257 6 V C 0.282 176.226 176.094 -0.249 0.000 1.064 6 V CA -0.481 61.661 62.300 -0.264 0.000 0.975 6 V CB -0.112 31.515 31.823 -0.327 0.000 1.067 6 V HN 0.576 nan 8.190 nan 0.000 0.485 7 N N 5.502 124.119 118.700 -0.139 0.000 2.455 7 N HA 0.587 5.327 4.740 0.000 0.000 0.280 7 N C -0.690 174.751 175.510 -0.114 0.000 1.055 7 N CA -0.196 52.832 53.050 -0.037 0.000 0.961 7 N CB 2.167 40.681 38.487 0.045 0.000 1.121 7 N HN 0.520 nan 8.380 nan 0.000 0.476 8 I N 1.695 122.201 120.570 -0.107 0.000 2.569 8 I HA 0.271 4.441 4.170 0.000 0.000 0.290 8 I C -0.760 175.233 176.117 -0.206 0.000 1.088 8 I CA -0.964 60.244 61.300 -0.154 0.000 1.047 8 I CB 2.292 40.204 38.000 -0.146 0.000 1.237 8 I HN -0.011 nan 8.210 nan 0.000 0.421 9 V N 6.340 126.087 119.914 -0.277 0.000 2.378 9 V HA 0.506 4.626 4.120 0.000 0.000 0.288 9 V C -0.401 175.618 176.094 -0.124 0.000 1.016 9 V CA -0.633 61.450 62.300 -0.361 0.000 0.840 9 V CB 1.284 32.756 31.823 -0.586 0.000 0.994 9 V HN 0.470 nan 8.190 nan 0.000 0.431 10 L N 1.399 122.629 121.223 0.011 0.000 2.323 10 L HA 0.663 5.003 4.340 0.000 0.000 0.265 10 L C 0.233 177.146 176.870 0.072 0.000 1.012 10 L CA -1.206 53.658 54.840 0.041 0.000 0.820 10 L CB 0.711 42.804 42.059 0.056 0.000 1.334 10 L HN 0.425 nan 8.230 nan 0.000 0.427 11 N N 3.079 121.796 118.700 0.029 0.000 2.047 11 N HA -0.074 4.666 4.740 0.000 0.000 0.292 11 N C -1.606 173.924 175.510 0.034 0.000 1.356 11 N CA -0.368 52.696 53.050 0.024 0.000 0.836 11 N CB 0.623 39.110 38.487 0.001 0.000 1.113 11 N HN 0.590 nan 8.380 nan 0.000 0.495 12 P HA -0.006 nan 4.420 nan 0.000 0.251 12 P C -0.669 176.652 177.300 0.034 0.000 1.251 12 P CA 0.527 63.683 63.100 0.093 0.000 0.763 12 P CB 0.114 31.887 31.700 0.123 0.000 1.067 13 N N 0.232 118.932 118.700 -0.000 0.000 2.553 13 N HA 0.222 4.962 4.740 0.000 0.000 0.298 13 N C -0.169 175.320 175.510 -0.035 0.000 1.596 13 N CA -0.147 52.897 53.050 -0.011 0.000 0.910 13 N CB 0.738 39.225 38.487 -0.000 0.000 1.336 13 N HN 0.219 nan 8.380 nan 0.000 0.497 14 L N 0.823 122.002 121.223 -0.073 0.000 2.322 14 L HA 0.353 4.693 4.340 0.000 0.000 0.279 14 L C 0.186 177.005 176.870 -0.084 0.000 1.036 14 L CA -1.068 53.721 54.840 -0.084 0.000 0.807 14 L CB 1.094 43.079 42.059 -0.123 0.000 1.226 14 L HN 0.140 nan 8.230 nan 0.000 0.433 15 D N 0.384 120.749 120.400 -0.058 0.000 2.339 15 D HA 0.026 4.666 4.640 0.000 0.000 0.245 15 D C 0.686 176.952 176.300 -0.058 0.000 1.115 15 D CA -0.594 53.379 54.000 -0.046 0.000 0.917 15 D CB 0.785 41.568 40.800 -0.029 0.000 1.192 15 D HN 0.391 nan 8.370 nan 0.000 0.428 16 Q N 1.125 120.897 119.800 -0.047 0.000 2.290 16 Q HA -0.230 4.110 4.340 0.000 0.000 0.211 16 Q C 1.461 177.439 176.000 -0.037 0.000 0.991 16 Q CA 1.902 57.678 55.803 -0.044 0.000 0.893 16 Q CB -0.358 28.367 28.738 -0.021 0.000 0.913 16 Q HN 0.569 nan 8.270 nan 0.000 0.428 17 S N -0.366 115.316 115.700 -0.029 0.000 2.345 17 S HA -0.129 4.341 4.470 0.000 0.000 0.219 17 S C 1.772 176.355 174.600 -0.027 0.000 1.031 17 S CA 1.101 59.288 58.200 -0.021 0.000 0.984 17 S CB -0.253 62.938 63.200 -0.015 0.000 0.874 17 S HN 0.487 nan 8.310 nan 0.000 0.451 18 Q N 0.777 120.555 119.800 -0.035 0.000 2.181 18 Q HA -0.095 4.245 4.340 0.000 0.000 0.205 18 Q C 2.183 178.151 176.000 -0.054 0.000 0.980 18 Q CA 1.046 56.826 55.803 -0.039 0.000 0.862 18 Q CB -0.351 28.362 28.738 -0.042 0.000 0.905 18 Q HN 0.490 nan 8.270 nan 0.000 0.429 19 L N 0.100 121.273 121.223 -0.084 0.000 1.961 19 L HA -0.153 4.187 4.340 0.000 0.000 0.209 19 L C 2.223 179.065 176.870 -0.047 0.000 1.075 19 L CA 1.526 56.294 54.840 -0.120 0.000 0.749 19 L CB -0.472 41.464 42.059 -0.204 0.000 0.890 19 L HN 0.197 nan 8.230 nan 0.000 0.433 20 A N -0.336 122.468 122.820 -0.026 0.000 2.076 20 A HA -0.231 4.089 4.320 0.000 0.000 0.220 20 A C 2.095 179.687 177.584 0.013 0.000 1.160 20 A CA 1.783 53.825 52.037 0.008 0.000 0.653 20 A CB -0.857 18.148 19.000 0.008 0.000 0.801 20 A HN 0.576 nan 8.150 nan 0.000 0.455 21 L N -0.222 121.001 121.223 -0.001 0.000 1.994 21 L HA -0.112 4.228 4.340 0.000 0.000 0.208 21 L C 2.024 178.901 176.870 0.012 0.000 1.071 21 L CA 2.421 57.263 54.840 0.003 0.000 0.745 21 L CB -0.636 41.419 42.059 -0.007 0.000 0.892 21 L HN 0.327 nan 8.230 nan 0.000 0.431 22 E N 0.098 120.304 120.200 0.010 0.000 2.208 22 E HA -0.159 4.191 4.350 0.000 0.000 0.193 22 E C 2.123 178.753 176.600 0.052 0.000 0.988 22 E CA 0.895 57.308 56.400 0.022 0.000 0.828 22 E CB -0.124 29.584 29.700 0.013 0.000 0.763 22 E HN 0.614 nan 8.360 nan 0.000 0.478 23 K N 0.787 121.228 120.400 0.069 0.000 2.031 23 K HA -0.160 4.160 4.320 0.000 0.000 0.205 23 K C 2.135 178.795 176.600 0.099 0.000 1.049 23 K CA 1.349 57.706 56.287 0.117 0.000 0.939 23 K CB -0.113 32.460 32.500 0.121 0.000 0.717 23 K HN 0.044 nan 8.250 nan 0.000 0.438 24 E N 1.814 122.052 120.200 0.064 0.000 2.171 24 E HA -0.203 4.147 4.350 0.000 0.000 0.197 24 E C 1.657 178.289 176.600 0.053 0.000 0.997 24 E CA 1.447 57.878 56.400 0.053 0.000 0.810 24 E CB -0.444 29.276 29.700 0.033 0.000 0.738 24 E HN 0.330 nan 8.360 nan 0.000 0.467 25 I N 0.431 121.030 120.570 0.048 0.000 2.141 25 I HA -0.177 3.994 4.170 0.000 0.000 0.236 25 I C 2.523 178.671 176.117 0.051 0.000 1.071 25 I CA 1.094 62.418 61.300 0.040 0.000 1.345 25 I CB -0.386 37.630 38.000 0.027 0.000 1.066 25 I HN 0.106 nan 8.210 nan 0.000 0.406 26 I N 0.595 121.199 120.570 0.057 0.000 2.182 26 I HA -0.396 3.774 4.170 0.000 0.000 0.248 26 I C 2.759 178.927 176.117 0.084 0.000 1.073 26 I CA 1.426 62.751 61.300 0.041 0.000 1.335 26 I CB -0.580 37.454 38.000 0.057 0.000 1.031 26 I HN 0.420 nan 8.210 nan 0.000 0.420 27 Q N 0.323 120.204 119.800 0.135 0.000 1.975 27 Q HA -0.252 4.088 4.340 0.000 0.000 0.205 27 Q C 2.285 178.338 176.000 0.088 0.000 0.990 27 Q CA 1.816 57.702 55.803 0.139 0.000 0.845 27 Q CB -0.576 28.231 28.738 0.115 0.000 0.913 27 Q HN 0.482 nan 8.270 nan 0.000 0.420 28 R N 0.431 120.967 120.500 0.060 0.000 2.113 28 R HA -0.215 4.125 4.340 0.000 0.000 0.244 28 R C 2.212 178.534 176.300 0.037 0.000 1.142 28 R CA 1.807 57.927 56.100 0.034 0.000 0.953 28 R CB -0.430 29.882 30.300 0.020 0.000 0.860 28 R HN 0.271 nan 8.270 nan 0.000 0.438 29 A N 1.055 123.911 122.820 0.060 0.000 1.884 29 A HA -0.232 4.088 4.320 0.000 0.000 0.219 29 A C 2.251 179.944 177.584 0.181 0.000 1.197 29 A CA 1.971 54.079 52.037 0.118 0.000 0.637 29 A CB -0.877 18.180 19.000 0.095 0.000 0.827 29 A HN 0.405 nan 8.150 nan 0.000 0.450 30 L N -1.175 120.122 121.223 0.123 0.000 1.990 30 L HA -0.250 4.090 4.340 0.000 0.000 0.213 30 L C 2.724 179.663 176.870 0.115 0.000 1.072 30 L CA 2.015 56.932 54.840 0.129 0.000 0.755 30 L CB -0.750 41.371 42.059 0.104 0.000 0.889 30 L HN 0.505 nan 8.230 nan 0.000 0.432 31 E N 0.281 120.520 120.200 0.065 0.000 2.160 31 E HA -0.229 4.121 4.350 0.000 0.000 0.195 31 E C 1.798 178.377 176.600 -0.035 0.000 0.991 31 E CA 1.216 57.631 56.400 0.025 0.000 0.810 31 E CB -0.148 29.560 29.700 0.014 0.000 0.742 31 E HN 0.578 nan 8.360 nan 0.000 0.466 32 N N -0.799 117.843 118.700 -0.097 0.000 2.453 32 N HA -0.141 4.599 4.740 0.000 0.000 0.183 32 N C 0.104 175.294 175.510 -0.533 0.000 1.041 32 N CA 0.508 53.365 53.050 -0.323 0.000 0.900 32 N CB 0.123 38.345 38.487 -0.441 0.000 0.961 32 N HN 0.171 nan 8.380 nan 0.000 0.443 33 Y N -0.397 119.895 120.300 -0.013 0.000 2.722 33 Y HA 0.308 4.858 4.550 0.000 0.000 0.314 33 Y C 1.188 177.085 175.900 -0.004 0.000 1.008 33 Y CA -0.742 57.348 58.100 -0.016 0.000 1.294 33 Y CB 0.619 39.058 38.460 -0.036 0.000 1.231 33 Y HN -0.072 nan 8.280 nan 0.000 0.558 34 G N 0.948 109.786 108.800 0.064 0.000 2.380 34 G HA2 -0.303 3.657 3.960 0.000 0.000 0.298 34 G HA3 -0.303 3.657 3.960 0.000 0.000 0.298 34 G C 0.401 175.350 174.900 0.080 0.000 0.989 34 G CA 0.419 45.555 45.100 0.059 0.000 0.836 34 G HN 0.682 nan 8.290 nan 0.000 0.511 35 A N 0.070 122.950 122.820 0.099 0.000 2.376 35 A HA 0.651 4.971 4.320 0.000 0.000 0.298 35 A C 0.919 178.551 177.584 0.079 0.000 1.271 35 A CA -0.098 51.996 52.037 0.095 0.000 0.926 35 A CB 0.220 19.278 19.000 0.096 0.000 1.141 35 A HN 0.594 nan 8.150 nan 0.000 0.539 36 R N 1.596 122.137 120.500 0.069 0.000 2.726 36 R HA 0.448 4.788 4.340 0.000 0.000 0.272 36 R C -0.991 175.346 176.300 0.063 0.000 1.097 36 R CA -0.040 56.094 56.100 0.056 0.000 1.198 36 R CB 0.561 30.888 30.300 0.044 0.000 1.114 36 R HN 0.421 nan 8.270 nan 0.000 0.550 37 V N 2.746 122.694 119.914 0.057 0.000 2.419 37 V HA 0.219 4.339 4.120 0.000 0.000 0.287 37 V C -0.389 175.731 176.094 0.043 0.000 1.017 37 V CA -0.612 61.725 62.300 0.060 0.000 0.844 37 V CB 1.336 33.203 31.823 0.072 0.000 1.011 37 V HN 0.830 nan 8.190 nan 0.000 0.429 38 E N 2.713 122.937 120.200 0.041 0.000 2.849 38 E HA 0.353 4.703 4.350 0.000 0.000 0.257 38 E C -0.025 176.620 176.600 0.075 0.000 1.306 38 E CA -1.022 55.409 56.400 0.051 0.000 1.058 38 E CB 0.820 30.552 29.700 0.053 0.000 1.249 38 E HN 0.741 nan 8.360 nan 0.000 0.638 39 K N 0.015 120.484 120.400 0.114 0.000 2.611 39 K HA 0.008 4.328 4.320 0.000 0.000 0.280 39 K C -0.418 176.353 176.600 0.284 0.000 0.964 39 K CA -0.088 56.299 56.287 0.166 0.000 1.029 39 K CB 0.250 32.859 32.500 0.182 0.000 0.862 39 K HN 0.202 nan 8.250 nan 0.000 0.501 40 V N 0.925 120.974 119.914 0.224 0.000 3.102 40 V HA 0.448 4.568 4.120 0.000 0.000 0.312 40 V C -1.494 174.738 176.094 0.229 0.000 1.135 40 V CA -0.676 61.790 62.300 0.276 0.000 1.022 40 V CB 2.154 33.933 31.823 -0.074 0.000 1.056 40 V HN 1.014 nan 8.190 nan 0.000 0.436 41 E N 2.501 122.877 120.200 0.293 0.000 2.290 41 E HA 0.428 4.778 4.350 0.000 0.000 0.274 41 E C -1.589 175.078 176.600 0.112 0.000 0.889 41 E CA -0.443 56.007 56.400 0.083 0.000 0.760 41 E CB 2.424 32.040 29.700 -0.140 0.000 1.206 41 E HN 0.739 nan 8.360 nan 0.000 0.419 42 E N 4.346 124.563 120.200 0.030 0.000 2.437 42 E HA 0.138 4.488 4.350 0.000 0.000 0.238 42 E C 0.142 176.698 176.600 -0.075 0.000 0.969 42 E CA -0.217 56.191 56.400 0.012 0.000 0.759 42 E CB 0.475 30.192 29.700 0.028 0.000 1.283 42 E HN 0.376 nan 8.360 nan 0.000 0.416 43 L N 2.784 123.952 121.223 -0.092 0.000 2.492 43 L HA 0.198 4.538 4.340 0.000 0.000 0.223 43 L C 1.470 178.181 176.870 -0.264 0.000 1.132 43 L CA 1.439 56.189 54.840 -0.150 0.000 0.850 43 L CB -1.771 40.197 42.059 -0.152 0.000 0.966 43 L HN 0.815 nan 8.230 nan 0.000 0.454 44 G N 1.004 109.492 108.800 -0.520 0.000 2.614 44 G HA2 -0.354 3.606 3.960 0.000 0.000 0.303 44 G HA3 -0.354 3.606 3.960 0.000 0.000 0.303 44 G C 0.339 175.014 174.900 -0.376 0.000 1.270 44 G CA 0.032 44.423 45.100 -1.182 0.000 0.988 44 G HN 0.243 nan 8.290 nan 0.000 0.551 45 L N 1.290 122.484 121.223 -0.048 0.000 2.628 45 L HA 0.287 4.627 4.340 0.000 0.000 0.274 45 L C 1.210 178.071 176.870 -0.014 0.000 1.209 45 L CA 0.639 55.546 54.840 0.113 0.000 0.930 45 L CB -0.107 42.047 42.059 0.160 0.000 1.183 45 L HN 0.511 nan 8.230 nan 0.000 0.492 46 R N 3.022 123.514 120.500 -0.013 0.000 2.707 46 R HA 0.419 4.759 4.340 0.000 0.000 0.272 46 R C -1.082 175.179 176.300 -0.065 0.000 1.011 46 R CA -1.236 54.780 56.100 -0.139 0.000 0.893 46 R CB 2.019 32.050 30.300 -0.448 0.000 1.233 46 R HN 0.418 nan 8.270 nan 0.000 0.464 47 R N 2.821 123.272 120.500 -0.082 0.000 2.272 47 R HA 0.249 4.589 4.340 0.000 0.000 0.334 47 R C 0.251 176.520 176.300 -0.051 0.000 1.117 47 R CA -0.266 55.808 56.100 -0.044 0.000 0.966 47 R CB -0.591 29.687 30.300 -0.037 0.000 1.049 47 R HN 0.437 nan 8.270 nan 0.000 0.477 48 L N 1.156 122.358 121.223 -0.034 0.000 2.482 48 L HA 0.063 4.403 4.340 0.000 0.000 0.273 48 L C 1.552 178.385 176.870 -0.062 0.000 1.228 48 L CA -0.010 54.784 54.840 -0.076 0.000 0.827 48 L CB 0.334 42.299 42.059 -0.157 0.000 1.099 48 L HN 0.591 nan 8.230 nan 0.000 0.494 49 A N 1.872 124.663 122.820 -0.049 0.000 2.218 49 A HA 0.108 4.428 4.320 0.000 0.000 0.209 49 A C 0.009 177.714 177.584 0.202 0.000 1.168 49 A CA 0.529 52.621 52.037 0.091 0.000 0.804 49 A CB -0.289 18.816 19.000 0.176 0.000 0.834 49 A HN 0.693 nan 8.150 nan 0.000 0.482 50 Y N -3.543 116.782 120.300 0.043 0.000 2.521 50 Y HA 0.580 5.130 4.550 0.000 0.000 0.332 50 Y C -3.221 172.704 175.900 0.041 0.000 1.121 50 Y CA -3.319 54.803 58.100 0.036 0.000 1.037 50 Y CB 0.324 38.803 38.460 0.031 0.000 1.330 50 Y HN -0.090 nan 8.280 nan 0.000 0.452 51 P HA 0.099 nan 4.420 nan 0.000 0.260 51 P C -0.471 176.876 177.300 0.079 0.000 1.185 51 P CA 0.745 63.886 63.100 0.070 0.000 0.763 51 P CB 0.940 32.692 31.700 0.086 0.000 0.776 52 I N 2.726 123.283 120.570 -0.021 0.000 2.330 52 I HA 0.299 4.469 4.170 0.000 0.000 0.289 52 I C 0.727 176.856 176.117 0.021 0.000 1.001 52 I CA -0.630 60.670 61.300 -0.000 0.000 1.193 52 I CB 1.140 39.087 38.000 -0.088 0.000 1.345 52 I HN 0.519 nan 8.210 nan 0.000 0.461 53 A N 6.112 128.958 122.820 0.043 0.000 2.846 53 A HA -0.223 4.097 4.320 0.000 0.000 0.287 53 A C 1.225 178.825 177.584 0.028 0.000 1.469 53 A CA 1.001 53.056 52.037 0.030 0.000 0.757 53 A CB -1.380 17.630 19.000 0.017 0.000 1.033 53 A HN 0.855 nan 8.150 nan 0.000 0.516 54 K N -1.822 118.600 120.400 0.037 0.000 3.595 54 K HA -0.227 4.093 4.320 0.000 0.000 0.284 54 K C -0.068 176.549 176.600 0.028 0.000 1.150 54 K CA 1.813 58.120 56.287 0.033 0.000 1.056 54 K CB -1.883 30.632 32.500 0.025 0.000 1.354 54 K HN 1.002 nan 8.250 nan 0.000 0.448 55 D N 1.684 122.098 120.400 0.023 0.000 2.225 55 D HA 0.152 4.792 4.640 0.000 0.000 0.248 55 D C -1.659 174.651 176.300 0.016 0.000 1.096 55 D CA -1.647 52.365 54.000 0.021 0.000 0.863 55 D CB 1.364 42.177 40.800 0.021 0.000 1.156 55 D HN -0.044 nan 8.370 nan 0.000 0.450 56 P HA 0.073 nan 4.420 nan 0.000 0.255 56 P C -0.491 176.818 177.300 0.014 0.000 1.357 56 P CA 0.287 63.395 63.100 0.014 0.000 0.839 56 P CB 0.636 32.347 31.700 0.019 0.000 1.356 57 Q N -1.258 118.559 119.800 0.029 0.000 2.534 57 Q HA 0.681 5.021 4.340 0.000 0.000 0.290 57 Q C -0.817 175.241 176.000 0.098 0.000 0.991 57 Q CA -0.945 54.893 55.803 0.058 0.000 0.783 57 Q CB 2.358 31.134 28.738 0.062 0.000 1.470 57 Q HN 0.023 nan 8.270 nan 0.000 0.406 58 G N 0.201 109.108 108.800 0.179 0.000 2.733 58 G HA2 0.452 4.412 3.960 0.000 0.000 0.297 58 G HA3 0.452 4.412 3.960 0.000 0.000 0.297 58 G C -2.418 172.712 174.900 0.384 0.000 1.422 58 G CA -0.395 44.850 45.100 0.241 0.000 0.942 58 G HN 0.426 nan 8.290 nan 0.000 0.510 59 Y N 1.839 122.247 120.300 0.179 0.000 2.404 59 Y HA 0.641 5.191 4.550 0.000 0.000 0.344 59 Y C -0.688 175.349 175.900 0.228 0.000 0.970 59 Y CA -0.979 57.244 58.100 0.205 0.000 1.180 59 Y CB 0.441 38.965 38.460 0.107 0.000 1.138 59 Y HN 0.327 nan 8.280 nan 0.000 0.510 60 F N 5.877 125.710 119.950 -0.195 0.000 2.375 60 F HA 0.527 5.054 4.527 0.000 0.000 0.333 60 F C -0.399 175.376 175.800 -0.042 0.000 1.104 60 F CA -0.544 57.409 58.000 -0.078 0.000 1.149 60 F CB 0.791 39.753 39.000 -0.064 0.000 1.190 60 F HN 0.295 nan 8.300 nan 0.000 0.533 61 L N 1.459 122.817 121.223 0.226 0.000 2.393 61 L HA 0.473 4.813 4.340 0.000 0.000 0.260 61 L C -1.734 175.417 176.870 0.469 0.000 1.002 61 L CA -0.838 54.215 54.840 0.355 0.000 0.818 61 L CB 2.849 45.152 42.059 0.407 0.000 1.369 61 L HN 0.766 nan 8.230 nan 0.000 0.412 62 W N 2.871 124.391 121.300 0.367 0.000 2.957 62 W HA 0.439 5.099 4.660 0.000 0.000 0.327 62 W C -1.982 174.806 176.519 0.447 0.000 1.039 62 W CA -0.380 57.157 57.345 0.321 0.000 1.257 62 W CB 0.857 30.424 29.460 0.178 0.000 1.238 62 W HN 0.260 nan 8.180 nan 0.000 0.406 63 Y N 5.003 125.097 120.300 -0.344 0.000 2.328 63 Y HA 0.255 4.805 4.550 0.000 0.000 0.333 63 Y C 0.437 175.905 175.900 -0.721 0.000 0.958 63 Y CA -1.339 56.554 58.100 -0.345 0.000 1.167 63 Y CB 1.761 40.132 38.460 -0.148 0.000 1.151 63 Y HN 0.298 nan 8.280 nan 0.000 0.470 64 Q N 4.504 123.907 119.800 -0.662 0.000 2.295 64 Q HA 0.475 4.815 4.340 0.000 0.000 0.259 64 Q C -0.994 174.923 176.000 -0.139 0.000 0.976 64 Q CA -0.518 54.977 55.803 -0.512 0.000 0.923 64 Q CB 1.057 29.656 28.738 -0.232 0.000 1.185 64 Q HN 0.659 nan 8.270 nan 0.000 0.410 65 V N 0.740 120.608 119.914 -0.077 0.000 3.130 65 V HA 0.632 4.752 4.120 0.000 0.000 0.310 65 V C -1.462 174.655 176.094 0.038 0.000 1.158 65 V CA -0.971 61.338 62.300 0.015 0.000 1.029 65 V CB 2.139 33.993 31.823 0.053 0.000 1.057 65 V HN 0.901 nan 8.190 nan 0.000 0.436 66 E N 3.003 123.233 120.200 0.051 0.000 2.145 66 E HA 0.716 5.066 4.350 0.000 0.000 0.262 66 E C -0.689 175.970 176.600 0.098 0.000 0.883 66 E CA -0.695 55.730 56.400 0.043 0.000 0.748 66 E CB 1.434 31.142 29.700 0.013 0.000 1.140 66 E HN 0.904 nan 8.360 nan 0.000 0.417 67 M N 1.718 121.429 119.600 0.185 0.000 2.667 67 M HA 0.682 5.162 4.480 0.000 0.000 0.286 67 M C -2.755 173.679 176.300 0.224 0.000 1.270 67 M CA -2.597 52.817 55.300 0.189 0.000 0.826 67 M CB 2.138 34.839 32.600 0.169 0.000 1.743 67 M HN 0.026 nan 8.290 nan 0.000 0.460 68 P HA 0.143 nan 4.420 nan 0.000 0.271 68 P C -0.689 176.694 177.300 0.139 0.000 1.233 68 P CA 0.124 63.299 63.100 0.124 0.000 0.764 68 P CB 0.604 32.357 31.700 0.088 0.000 0.825 69 E N 2.845 123.146 120.200 0.168 0.000 2.097 69 E HA -0.267 4.083 4.350 0.000 0.000 0.196 69 E C 1.401 178.032 176.600 0.052 0.000 1.000 69 E CA 1.651 58.152 56.400 0.168 0.000 0.804 69 E CB -0.940 28.850 29.700 0.151 0.000 0.740 69 E HN 0.552 nan 8.360 nan 0.000 0.454 70 D N 0.873 121.300 120.400 0.045 0.000 2.354 70 D HA -0.227 4.413 4.640 0.000 0.000 0.216 70 D C 0.805 177.107 176.300 0.003 0.000 0.970 70 D CA 0.835 54.849 54.000 0.022 0.000 0.905 70 D CB -0.049 40.769 40.800 0.030 0.000 0.903 70 D HN 0.212 nan 8.370 nan 0.000 0.508 71 R N -0.053 120.440 120.500 -0.011 0.000 2.615 71 R HA 0.216 4.556 4.340 0.000 0.000 0.448 71 R C 1.041 177.223 176.300 -0.195 0.000 1.009 71 R CA -0.089 55.982 56.100 -0.048 0.000 1.111 71 R CB 1.167 31.520 30.300 0.088 0.000 1.461 71 R HN 0.020 nan 8.270 nan 0.000 0.587 72 V N 0.316 120.083 119.914 -0.244 0.000 2.719 72 V HA -0.130 3.990 4.120 0.000 0.000 0.252 72 V C 1.786 177.657 176.094 -0.371 0.000 1.065 72 V CA 1.472 63.519 62.300 -0.421 0.000 1.086 72 V CB -0.373 31.038 31.823 -0.685 0.000 0.700 72 V HN 0.432 nan 8.190 nan 0.000 0.467 73 N N 0.163 118.701 118.700 -0.269 0.000 2.135 73 N HA -0.163 4.577 4.740 0.000 0.000 0.186 73 N C 1.528 176.879 175.510 -0.265 0.000 1.027 73 N CA 1.328 54.243 53.050 -0.224 0.000 0.849 73 N CB -0.065 38.335 38.487 -0.145 0.000 1.002 73 N HN 0.460 nan 8.380 nan 0.000 0.425 74 D N 1.461 121.680 120.400 -0.301 0.000 2.123 74 D HA -0.142 4.498 4.640 0.000 0.000 0.196 74 D C 2.083 177.968 176.300 -0.692 0.000 0.992 74 D CA 0.447 54.222 54.000 -0.374 0.000 0.833 74 D CB -0.193 40.447 40.800 -0.267 0.000 0.954 74 D HN 0.138 nan 8.370 nan 0.000 0.455 75 L N 1.423 122.076 121.223 -0.951 0.000 2.021 75 L HA -0.230 4.110 4.340 0.000 0.000 0.215 75 L C 2.281 178.877 176.870 -0.457 0.000 1.074 75 L CA 1.975 56.267 54.840 -0.912 0.000 0.760 75 L CB -1.180 40.535 42.059 -0.572 0.000 0.889 75 L HN -0.079 nan 8.230 nan 0.000 0.433 76 A N -0.214 122.392 122.820 -0.355 0.000 1.855 76 A HA -0.219 4.101 4.320 0.000 0.000 0.215 76 A C 2.266 179.739 177.584 -0.184 0.000 1.191 76 A CA 1.462 53.357 52.037 -0.237 0.000 0.613 76 A CB -0.521 18.355 19.000 -0.207 0.000 0.829 76 A HN 0.466 nan 8.150 nan 0.000 0.442 77 R N -0.647 119.745 120.500 -0.181 0.000 2.179 77 R HA -0.288 4.053 4.340 0.000 0.000 0.238 77 R C 2.263 178.511 176.300 -0.086 0.000 1.119 77 R CA 2.113 58.144 56.100 -0.115 0.000 0.915 77 R CB -0.649 29.591 30.300 -0.100 0.000 0.870 77 R HN 0.663 nan 8.270 nan 0.000 0.432 78 E N 1.002 121.153 120.200 -0.082 0.000 2.035 78 E HA -0.214 4.136 4.350 0.000 0.000 0.204 78 E C 2.005 178.589 176.600 -0.027 0.000 1.025 78 E CA 1.702 58.098 56.400 -0.006 0.000 0.835 78 E CB -0.499 29.265 29.700 0.106 0.000 0.764 78 E HN 0.289 nan 8.360 nan 0.000 0.457 79 L N -0.063 121.119 121.223 -0.068 0.000 2.034 79 L HA -0.316 4.024 4.340 0.000 0.000 0.217 79 L C 2.756 179.587 176.870 -0.064 0.000 1.077 79 L CA 2.213 57.008 54.840 -0.075 0.000 0.769 79 L CB -0.504 41.479 42.059 -0.127 0.000 0.890 79 L HN 0.222 nan 8.230 nan 0.000 0.435 80 R N -0.308 120.149 120.500 -0.071 0.000 2.159 80 R HA -0.175 4.165 4.340 0.000 0.000 0.237 80 R C 2.186 178.463 176.300 -0.038 0.000 1.131 80 R CA 1.195 57.260 56.100 -0.057 0.000 0.982 80 R CB -0.461 29.803 30.300 -0.060 0.000 0.868 80 R HN 0.398 nan 8.270 nan 0.000 0.453 81 I N 1.102 121.654 120.570 -0.029 0.000 2.113 81 I HA -0.309 3.861 4.170 0.000 0.000 0.242 81 I C 0.880 176.988 176.117 -0.015 0.000 1.057 81 I CA 1.216 62.505 61.300 -0.017 0.000 1.314 81 I CB -0.332 37.664 38.000 -0.008 0.000 1.022 81 I HN 0.147 nan 8.210 nan 0.000 0.408 82 R N 1.941 122.432 120.500 -0.015 0.000 2.566 82 R HA -0.120 4.220 4.340 0.000 0.000 0.273 82 R C 0.621 176.912 176.300 -0.014 0.000 0.981 82 R CA 0.406 56.499 56.100 -0.013 0.000 1.091 82 R CB -0.068 30.224 30.300 -0.013 0.000 0.924 82 R HN 0.285 nan 8.270 nan 0.000 0.411 83 D N 1.293 121.687 120.400 -0.011 0.000 2.194 83 D HA -0.069 4.571 4.640 0.000 0.000 0.204 83 D C 1.078 177.372 176.300 -0.010 0.000 0.964 83 D CA 0.984 54.978 54.000 -0.010 0.000 0.846 83 D CB 0.148 40.944 40.800 -0.007 0.000 0.962 83 D HN 0.432 nan 8.370 nan 0.000 0.490 84 N N 0.145 118.839 118.700 -0.011 0.000 2.457 84 N HA -0.033 4.707 4.740 0.000 0.000 0.180 84 N C 0.064 175.567 175.510 -0.011 0.000 1.050 84 N CA 0.153 53.197 53.050 -0.010 0.000 0.906 84 N CB 0.811 39.291 38.487 -0.012 0.000 0.968 84 N HN 0.034 nan 8.380 nan 0.000 0.445 85 V N 2.458 122.362 119.914 -0.017 0.000 2.389 85 V HA 0.153 4.273 4.120 0.000 0.000 0.264 85 V C 1.312 177.384 176.094 -0.037 0.000 1.049 85 V CA -0.058 62.225 62.300 -0.030 0.000 0.932 85 V CB 0.984 32.784 31.823 -0.038 0.000 1.011 85 V HN 0.102 nan 8.190 nan 0.000 0.475 86 R N 3.416 123.889 120.500 -0.045 0.000 2.128 86 R HA 0.306 4.646 4.340 0.000 0.000 0.211 86 R C 0.583 176.847 176.300 -0.059 0.000 1.067 86 R CA 0.383 56.456 56.100 -0.045 0.000 1.010 86 R CB 0.414 30.689 30.300 -0.041 0.000 0.922 86 R HN 0.470 nan 8.270 nan 0.000 0.457 87 R N 0.528 120.972 120.500 -0.093 0.000 2.584 87 R HA 0.417 4.757 4.340 0.000 0.000 0.276 87 R C -1.663 174.566 176.300 -0.119 0.000 1.046 87 R CA -0.530 55.511 56.100 -0.098 0.000 0.906 87 R CB 2.955 33.189 30.300 -0.111 0.000 1.215 87 R HN -0.143 nan 8.270 nan 0.000 0.449 88 V N 3.878 123.732 119.914 -0.101 0.000 2.531 88 V HA 0.516 4.636 4.120 0.000 0.000 0.301 88 V C -0.517 175.517 176.094 -0.099 0.000 1.034 88 V CA -0.660 61.569 62.300 -0.118 0.000 0.865 88 V CB 1.911 33.658 31.823 -0.126 0.000 0.995 88 V HN 0.748 nan 8.190 nan 0.000 0.424 89 M N 6.141 125.683 119.600 -0.097 0.000 2.090 89 M HA 0.607 5.087 4.480 0.000 0.000 0.277 89 M C -1.782 174.473 176.300 -0.076 0.000 0.935 89 M CA -0.277 54.983 55.300 -0.066 0.000 0.966 89 M CB 1.535 34.123 32.600 -0.020 0.000 1.635 89 M HN 0.430 nan 8.290 nan 0.000 0.446 90 V N 4.759 124.614 119.914 -0.098 0.000 2.644 90 V HA 0.721 4.841 4.120 0.000 0.000 0.295 90 V C -0.399 175.678 176.094 -0.028 0.000 1.053 90 V CA -0.595 61.640 62.300 -0.108 0.000 0.987 90 V CB 1.711 33.410 31.823 -0.207 0.000 1.006 90 V HN 0.667 nan 8.190 nan 0.000 0.472 91 V N 3.082 123.024 119.914 0.046 0.000 2.851 91 V HA 0.355 4.475 4.120 0.000 0.000 0.307 91 V C -0.155 176.056 176.094 0.196 0.000 1.129 91 V CA -1.165 61.197 62.300 0.105 0.000 0.932 91 V CB 2.043 33.914 31.823 0.080 0.000 1.024 91 V HN 0.876 nan 8.190 nan 0.000 0.426 92 K N 1.943 122.460 120.400 0.195 0.000 2.448 92 K HA 0.240 4.560 4.320 0.000 0.000 0.278 92 K C 0.083 176.697 176.600 0.023 0.000 1.009 92 K CA 0.044 56.385 56.287 0.091 0.000 0.995 92 K CB 0.501 33.033 32.500 0.054 0.000 0.917 92 K HN 0.767 nan 8.250 nan 0.000 0.481 93 S N 3.846 119.516 115.700 -0.049 0.000 2.448 93 S HA 0.110 4.580 4.470 0.000 0.000 0.279 93 S C -0.784 173.821 174.600 0.009 0.000 1.195 93 S CA -0.775 57.425 58.200 0.000 0.000 1.051 93 S CB 1.064 64.254 63.200 -0.017 0.000 0.948 93 S HN 0.444 nan 8.310 nan 0.000 0.493 94 Q N 1.891 121.716 119.800 0.043 0.000 2.226 94 Q HA 0.495 4.835 4.340 0.000 0.000 0.256 94 Q C -0.317 175.721 176.000 0.064 0.000 0.962 94 Q CA -0.834 54.995 55.803 0.043 0.000 0.887 94 Q CB 0.702 29.466 28.738 0.043 0.000 1.282 94 Q HN 0.464 nan 8.270 nan 0.000 0.449 95 E N 2.016 122.254 120.200 0.063 0.000 2.410 95 E HA 0.179 4.529 4.350 0.000 0.000 0.255 95 E C -2.021 174.640 176.600 0.102 0.000 1.194 95 E CA -1.012 55.433 56.400 0.074 0.000 0.955 95 E CB -0.326 29.415 29.700 0.069 0.000 0.988 95 E HN 0.396 nan 8.360 nan 0.000 0.461 96 P HA 0.141 nan 4.420 nan 0.000 0.276 96 P C -0.910 176.496 177.300 0.176 0.000 1.244 96 P CA -0.216 62.953 63.100 0.115 0.000 0.801 96 P CB 0.460 32.200 31.700 0.066 0.000 1.006 97 F N 1.553 121.512 119.950 0.016 0.000 2.679 97 F HA 0.318 4.845 4.527 0.000 0.000 0.354 97 F C 0.247 176.053 175.800 0.009 0.000 1.423 97 F CA -0.853 57.154 58.000 0.012 0.000 1.141 97 F CB -0.190 38.819 39.000 0.014 0.000 1.168 97 F HN 0.101 nan 8.300 nan 0.000 0.530 98 L N 2.396 123.535 121.223 -0.141 0.000 2.640 98 L HA 0.098 4.438 4.340 0.000 0.000 0.300 98 L C 0.476 177.194 176.870 -0.252 0.000 1.259 98 L CA 0.571 55.324 54.840 -0.144 0.000 0.879 98 L CB 0.123 42.110 42.059 -0.120 0.000 1.125 98 L HN 0.504 nan 8.230 nan 0.000 0.507 99 A N 3.154 125.901 122.820 -0.123 0.000 2.454 99 A HA 0.443 4.763 4.320 0.000 0.000 0.302 99 A C 0.193 177.739 177.584 -0.063 0.000 1.079 99 A CA -0.498 51.477 52.037 -0.104 0.000 0.731 99 A CB 1.338 20.334 19.000 -0.005 0.000 1.299 99 A HN 0.849 nan 8.150 nan 0.000 0.413 100 N N -0.835 117.832 118.700 -0.055 0.000 2.708 100 N HA -0.106 4.634 4.740 0.000 0.000 0.255 100 N C -0.293 175.191 175.510 -0.044 0.000 1.046 100 N CA 1.137 54.165 53.050 -0.037 0.000 0.715 100 N CB -1.013 37.462 38.487 -0.019 0.000 0.895 100 N HN 1.884 nan 8.380 nan 0.000 0.545 101 A N 0.000 122.784 122.820 -0.060 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 -0.056 0.000 0.836 101 A CB 0.000 18.961 19.000 -0.065 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486