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 1ibm_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 0.000 176.220 176.300 -0.133 0.000 1.140 1 M CA 0.000 55.258 55.300 -0.070 0.000 0.988 1 M CB 0.000 32.568 32.600 -0.053 0.000 1.302 2 R N 0.945 121.290 120.500 -0.258 0.000 2.740 2 R HA 0.766 5.106 4.340 0.000 0.000 0.282 2 R C -0.354 175.526 176.300 -0.699 0.000 0.969 2 R CA -0.999 54.858 56.100 -0.406 0.000 0.918 2 R CB 2.758 32.833 30.300 -0.376 0.000 1.175 2 R HN 0.509 nan 8.270 nan 0.000 0.464 3 R N 1.901 122.110 120.500 -0.486 0.000 2.265 3 R HA 0.287 4.627 4.340 0.000 0.000 0.314 3 R C -0.667 175.408 176.300 -0.375 0.000 1.053 3 R CA -0.086 55.785 56.100 -0.381 0.000 0.931 3 R CB 0.510 30.717 30.300 -0.155 0.000 1.024 3 R HN 0.466 nan 8.270 nan 0.000 0.457 4 Y N 0.475 120.741 120.300 -0.056 0.000 3.072 4 Y HA 0.447 4.997 4.550 0.000 0.000 0.314 4 Y C -0.098 175.710 175.900 -0.153 0.000 1.446 4 Y CA -1.310 56.743 58.100 -0.078 0.000 1.055 4 Y CB 1.229 39.642 38.460 -0.078 0.000 1.365 4 Y HN 0.389 nan 8.280 nan 0.000 0.657 5 E N 0.006 120.213 120.200 0.011 0.000 2.307 5 E HA 0.449 4.799 4.350 0.000 0.000 0.280 5 E C -1.950 174.497 176.600 -0.255 0.000 0.900 5 E CA -0.443 55.780 56.400 -0.294 0.000 0.790 5 E CB 2.487 32.063 29.700 -0.207 0.000 1.261 5 E HN 0.200 nan 8.360 nan 0.000 0.405 6 V N 3.668 123.370 119.914 -0.353 0.000 2.277 6 V HA 0.203 4.323 4.120 0.000 0.000 0.269 6 V C -0.062 175.858 176.094 -0.290 0.000 1.036 6 V CA -0.954 61.187 62.300 -0.264 0.000 0.821 6 V CB 0.302 31.985 31.823 -0.234 0.000 1.052 6 V HN 0.558 nan 8.190 nan 0.000 0.462 7 N N 5.418 124.032 118.700 -0.144 0.000 2.497 7 N HA 0.507 5.247 4.740 0.000 0.000 0.271 7 N C -0.612 174.871 175.510 -0.046 0.000 1.142 7 N CA 0.085 53.124 53.050 -0.019 0.000 0.965 7 N CB 2.047 40.578 38.487 0.073 0.000 1.077 7 N HN 0.517 nan 8.380 nan 0.000 0.462 8 I N 1.388 121.942 120.570 -0.027 0.000 2.686 8 I HA 0.343 4.513 4.170 0.000 0.000 0.295 8 I C -0.853 175.261 176.117 -0.005 0.000 1.114 8 I CA -0.980 60.287 61.300 -0.055 0.000 1.038 8 I CB 2.390 40.288 38.000 -0.170 0.000 1.238 8 I HN 0.025 nan 8.210 nan 0.000 0.420 9 V N 6.086 125.961 119.914 -0.063 0.000 2.524 9 V HA 0.476 4.596 4.120 0.000 0.000 0.297 9 V C -0.547 175.453 176.094 -0.157 0.000 1.035 9 V CA -0.606 61.558 62.300 -0.226 0.000 0.867 9 V CB 1.436 33.036 31.823 -0.370 0.000 1.004 9 V HN 0.485 nan 8.190 nan 0.000 0.426 10 L N 1.116 122.273 121.223 -0.109 0.000 2.235 10 L HA 0.700 5.040 4.340 0.000 0.000 0.260 10 L C 0.299 177.146 176.870 -0.039 0.000 1.025 10 L CA -1.102 53.715 54.840 -0.037 0.000 0.836 10 L CB 0.622 42.701 42.059 0.033 0.000 1.395 10 L HN 0.444 nan 8.230 nan 0.000 0.443 11 N N 2.327 121.009 118.700 -0.030 0.000 2.359 11 N HA 0.024 4.764 4.740 0.000 0.000 0.261 11 N C -1.723 173.763 175.510 -0.039 0.000 1.267 11 N CA -0.719 52.307 53.050 -0.040 0.000 0.864 11 N CB 0.910 39.376 38.487 -0.036 0.000 1.063 11 N HN 0.535 nan 8.380 nan 0.000 0.474 12 P HA -0.009 nan 4.420 nan 0.000 0.237 12 P C 0.106 177.359 177.300 -0.078 0.000 1.178 12 P CA 0.627 63.704 63.100 -0.039 0.000 0.766 12 P CB 0.462 32.155 31.700 -0.011 0.000 0.876 13 N N -0.023 118.636 118.700 -0.068 0.000 2.424 13 N HA 0.054 4.794 4.740 0.000 0.000 0.178 13 N C 1.047 176.509 175.510 -0.080 0.000 1.060 13 N CA 0.058 53.070 53.050 -0.064 0.000 0.901 13 N CB -0.238 38.224 38.487 -0.043 0.000 0.979 13 N HN 0.245 nan 8.380 nan 0.000 0.451 14 L N 2.237 123.401 121.223 -0.098 0.000 2.581 14 L HA -0.149 4.191 4.340 0.000 0.000 0.299 14 L C 0.351 177.154 176.870 -0.112 0.000 1.261 14 L CA 0.350 55.130 54.840 -0.100 0.000 0.866 14 L CB 0.006 41.994 42.059 -0.119 0.000 1.113 14 L HN 0.253 nan 8.230 nan 0.000 0.514 15 D N 0.481 120.833 120.400 -0.080 0.000 2.217 15 D HA 0.162 4.802 4.640 0.000 0.000 0.248 15 D C 0.503 176.761 176.300 -0.070 0.000 1.008 15 D CA -0.786 53.172 54.000 -0.070 0.000 0.914 15 D CB 1.024 41.797 40.800 -0.046 0.000 1.182 15 D HN 0.382 nan 8.370 nan 0.000 0.451 16 Q N 1.198 120.960 119.800 -0.064 0.000 2.268 16 Q HA -0.250 4.090 4.340 0.000 0.000 0.213 16 Q C 1.358 177.340 176.000 -0.031 0.000 0.995 16 Q CA 2.150 57.924 55.803 -0.049 0.000 0.901 16 Q CB -0.415 28.304 28.738 -0.032 0.000 0.921 16 Q HN 0.560 nan 8.270 nan 0.000 0.421 17 S N -0.550 115.134 115.700 -0.027 0.000 2.348 17 S HA -0.087 4.383 4.470 0.000 0.000 0.219 17 S C 1.781 176.372 174.600 -0.015 0.000 1.033 17 S CA 1.026 59.216 58.200 -0.016 0.000 0.974 17 S CB -0.187 63.005 63.200 -0.014 0.000 0.868 17 S HN 0.495 nan 8.310 nan 0.000 0.459 18 Q N 0.864 120.650 119.800 -0.023 0.000 2.084 18 Q HA -0.012 4.328 4.340 0.000 0.000 0.202 18 Q C 2.292 178.280 176.000 -0.019 0.000 0.978 18 Q CA 1.005 56.796 55.803 -0.020 0.000 0.844 18 Q CB -0.372 28.349 28.738 -0.028 0.000 0.898 18 Q HN 0.454 nan 8.270 nan 0.000 0.426 19 L N 0.405 121.605 121.223 -0.038 0.000 2.017 19 L HA -0.192 4.148 4.340 0.000 0.000 0.208 19 L C 2.291 179.168 176.870 0.010 0.000 1.073 19 L CA 1.466 56.283 54.840 -0.038 0.000 0.745 19 L CB -0.370 41.624 42.059 -0.109 0.000 0.894 19 L HN 0.204 nan 8.230 nan 0.000 0.432 20 A N -0.116 122.709 122.820 0.008 0.000 1.933 20 A HA -0.238 4.082 4.320 0.000 0.000 0.218 20 A C 2.159 179.762 177.584 0.031 0.000 1.175 20 A CA 1.720 53.773 52.037 0.028 0.000 0.628 20 A CB -0.878 18.133 19.000 0.017 0.000 0.814 20 A HN 0.533 nan 8.150 nan 0.000 0.444 21 L N 0.130 121.364 121.223 0.019 0.000 1.997 21 L HA -0.233 4.107 4.340 0.000 0.000 0.216 21 L C 2.229 179.118 176.870 0.031 0.000 1.074 21 L CA 2.723 57.575 54.840 0.019 0.000 0.763 21 L CB -0.695 41.370 42.059 0.010 0.000 0.890 21 L HN 0.403 nan 8.230 nan 0.000 0.434 22 E N 0.279 120.500 120.200 0.035 0.000 2.031 22 E HA -0.234 4.116 4.350 0.000 0.000 0.193 22 E C 2.170 178.815 176.600 0.074 0.000 0.994 22 E CA 1.611 58.041 56.400 0.049 0.000 0.800 22 E CB -0.403 29.326 29.700 0.049 0.000 0.752 22 E HN 0.603 nan 8.360 nan 0.000 0.447 23 K N 0.682 121.138 120.400 0.093 0.000 2.044 23 K HA -0.238 4.082 4.320 0.000 0.000 0.210 23 K C 2.187 178.844 176.600 0.096 0.000 1.049 23 K CA 1.590 57.953 56.287 0.126 0.000 0.927 23 K CB -0.225 32.354 32.500 0.131 0.000 0.713 23 K HN 0.005 nan 8.250 nan 0.000 0.443 24 E N 1.454 121.693 120.200 0.064 0.000 2.068 24 E HA -0.224 4.126 4.350 0.000 0.000 0.207 24 E C 1.777 178.407 176.600 0.049 0.000 1.032 24 E CA 1.759 58.187 56.400 0.045 0.000 0.839 24 E CB -0.322 29.397 29.700 0.031 0.000 0.758 24 E HN 0.310 nan 8.360 nan 0.000 0.457 25 I N 0.144 120.744 120.570 0.050 0.000 2.163 25 I HA -0.280 3.890 4.170 0.000 0.000 0.243 25 I C 2.500 178.659 176.117 0.071 0.000 1.085 25 I CA 1.254 62.584 61.300 0.049 0.000 1.347 25 I CB -0.443 37.583 38.000 0.043 0.000 1.044 25 I HN 0.180 nan 8.210 nan 0.000 0.408 26 I N 0.332 120.962 120.570 0.099 0.000 2.118 26 I HA -0.348 3.822 4.170 0.000 0.000 0.241 26 I C 2.830 179.044 176.117 0.161 0.000 1.070 26 I CA 1.440 62.826 61.300 0.143 0.000 1.327 26 I CB -0.554 37.567 38.000 0.202 0.000 1.034 26 I HN 0.351 nan 8.210 nan 0.000 0.405 27 Q N 0.325 120.208 119.800 0.139 0.000 2.045 27 Q HA -0.276 4.064 4.340 0.000 0.000 0.206 27 Q C 2.206 178.243 176.000 0.061 0.000 0.991 27 Q CA 1.814 57.668 55.803 0.085 0.000 0.851 27 Q CB -0.675 28.084 28.738 0.034 0.000 0.911 27 Q HN 0.492 nan 8.270 nan 0.000 0.418 28 R N 0.302 120.828 120.500 0.043 0.000 2.103 28 R HA -0.217 4.123 4.340 0.000 0.000 0.234 28 R C 2.221 178.530 176.300 0.014 0.000 1.132 28 R CA 1.882 57.991 56.100 0.015 0.000 0.925 28 R CB -0.490 29.814 30.300 0.007 0.000 0.842 28 R HN 0.231 nan 8.270 nan 0.000 0.430 29 A N 1.305 124.149 122.820 0.041 0.000 1.894 29 A HA -0.268 4.052 4.320 0.000 0.000 0.220 29 A C 2.331 179.984 177.584 0.115 0.000 1.237 29 A CA 2.228 54.307 52.037 0.070 0.000 0.660 29 A CB -1.078 17.998 19.000 0.126 0.000 0.835 29 A HN 0.453 nan 8.150 nan 0.000 0.461 30 L N -0.938 120.370 121.223 0.142 0.000 1.990 30 L HA -0.245 4.095 4.340 0.000 0.000 0.213 30 L C 2.685 179.620 176.870 0.108 0.000 1.072 30 L CA 1.797 56.733 54.840 0.160 0.000 0.755 30 L CB -0.788 41.365 42.059 0.157 0.000 0.889 30 L HN 0.394 nan 8.230 nan 0.000 0.432 31 E N 0.145 120.374 120.200 0.049 0.000 2.265 31 E HA -0.173 4.177 4.350 0.000 0.000 0.196 31 E C 1.724 178.301 176.600 -0.040 0.000 0.996 31 E CA 1.004 57.411 56.400 0.011 0.000 0.832 31 E CB -0.599 29.099 29.700 -0.003 0.000 0.756 31 E HN 0.657 nan 8.360 nan 0.000 0.491 32 N N -0.561 118.072 118.700 -0.112 0.000 2.396 32 N HA -0.109 4.631 4.740 0.000 0.000 0.180 32 N C 0.465 175.709 175.510 -0.443 0.000 1.028 32 N CA 0.458 53.325 53.050 -0.306 0.000 0.893 32 N CB 0.031 38.245 38.487 -0.454 0.000 0.967 32 N HN 0.214 nan 8.380 nan 0.000 0.440 33 Y N -0.334 119.980 120.300 0.024 0.000 2.734 33 Y HA 0.289 4.839 4.550 0.000 0.000 0.278 33 Y C 1.103 177.021 175.900 0.030 0.000 1.108 33 Y CA -0.696 57.420 58.100 0.027 0.000 1.211 33 Y CB 0.925 39.403 38.460 0.030 0.000 1.182 33 Y HN -0.028 nan 8.280 nan 0.000 0.547 34 G N 1.098 109.968 108.800 0.117 0.000 2.283 34 G HA2 -0.294 3.666 3.960 0.000 0.000 0.280 34 G HA3 -0.294 3.666 3.960 0.000 0.000 0.280 34 G C 0.319 175.272 174.900 0.088 0.000 1.029 34 G CA 0.298 45.448 45.100 0.084 0.000 0.840 34 G HN 0.599 nan 8.290 nan 0.000 0.505 35 A N 0.454 123.337 122.820 0.105 0.000 3.004 35 A HA 0.584 4.904 4.320 0.000 0.000 0.286 35 A C 1.053 178.670 177.584 0.056 0.000 1.632 35 A CA 0.099 52.194 52.037 0.098 0.000 1.339 35 A CB -0.079 19.002 19.000 0.136 0.000 1.136 35 A HN 0.653 nan 8.150 nan 0.000 0.577 36 R N 2.162 122.680 120.500 0.029 0.000 2.446 36 R HA 0.158 4.498 4.340 0.000 0.000 0.325 36 R C -0.769 175.531 176.300 -0.000 0.000 0.997 36 R CA -0.047 56.058 56.100 0.008 0.000 1.010 36 R CB 0.020 30.317 30.300 -0.003 0.000 0.946 36 R HN 0.326 nan 8.270 nan 0.000 0.422 37 V N 6.721 126.631 119.914 -0.007 0.000 2.377 37 V HA -0.022 4.098 4.120 0.000 0.000 0.254 37 V C 1.212 177.292 176.094 -0.022 0.000 1.060 37 V CA 0.360 62.646 62.300 -0.024 0.000 1.068 37 V CB 0.526 32.306 31.823 -0.072 0.000 1.113 37 V HN 0.892 nan 8.190 nan 0.000 0.484 38 E N 3.895 124.087 120.200 -0.013 0.000 2.106 38 E HA -0.087 4.263 4.350 0.000 0.000 0.192 38 E C 0.646 177.267 176.600 0.036 0.000 0.984 38 E CA 0.912 57.316 56.400 0.006 0.000 0.806 38 E CB 0.206 29.910 29.700 0.007 0.000 0.750 38 E HN 0.865 nan 8.360 nan 0.000 0.458 39 K N -1.793 118.639 120.400 0.052 0.000 2.736 39 K HA 0.426 4.746 4.320 0.000 0.000 0.290 39 K C -1.446 175.271 176.600 0.195 0.000 1.033 39 K CA -0.657 55.704 56.287 0.124 0.000 0.852 39 K CB 1.404 34.028 32.500 0.206 0.000 1.494 39 K HN -0.160 nan 8.250 nan 0.000 0.378 40 V N 0.554 120.599 119.914 0.218 0.000 3.001 40 V HA 0.507 4.627 4.120 0.000 0.000 0.314 40 V C -1.034 175.276 176.094 0.361 0.000 1.099 40 V CA -0.631 61.850 62.300 0.301 0.000 0.989 40 V CB 1.926 33.778 31.823 0.049 0.000 1.040 40 V HN 0.857 nan 8.190 nan 0.000 0.434 41 E N 1.823 122.287 120.200 0.440 0.000 2.759 41 E HA 0.169 4.519 4.350 0.000 0.000 0.318 41 E C -1.012 175.703 176.600 0.192 0.000 1.093 41 E CA -0.198 56.315 56.400 0.189 0.000 0.762 41 E CB 1.571 31.213 29.700 -0.097 0.000 1.543 41 E HN 0.723 nan 8.360 nan 0.000 0.381 42 E N 4.686 124.974 120.200 0.148 0.000 1.941 42 E HA 0.069 4.419 4.350 0.000 0.000 0.275 42 E C 0.880 177.494 176.600 0.024 0.000 1.113 42 E CA -0.239 56.224 56.400 0.104 0.000 0.878 42 E CB 0.375 30.154 29.700 0.132 0.000 1.070 42 E HN 0.416 nan 8.360 nan 0.000 0.399 43 L N 3.391 124.604 121.223 -0.017 0.000 2.056 43 L HA 0.039 4.380 4.340 0.000 0.000 0.207 43 L C 1.380 178.239 176.870 -0.019 0.000 1.078 43 L CA 2.224 57.048 54.840 -0.027 0.000 0.749 43 L CB -1.556 40.479 42.059 -0.040 0.000 0.901 43 L HN 0.871 nan 8.230 nan 0.000 0.433 44 G N -0.996 107.697 108.800 -0.178 0.000 2.418 44 G HA2 -0.182 3.778 3.960 0.000 0.000 0.206 44 G HA3 -0.182 3.778 3.960 0.000 0.000 0.206 44 G C -0.528 174.416 174.900 0.073 0.000 1.202 44 G CA -0.406 44.652 45.100 -0.071 0.000 1.061 44 G HN 0.079 nan 8.290 nan 0.000 0.563 45 L N 1.114 122.548 121.223 0.351 0.000 2.371 45 L HA 0.704 5.044 4.340 0.000 0.000 0.272 45 L C 0.909 177.899 176.870 0.201 0.000 1.124 45 L CA -0.338 54.673 54.840 0.285 0.000 0.816 45 L CB 1.020 43.210 42.059 0.218 0.000 1.129 45 L HN 0.582 nan 8.230 nan 0.000 0.448 46 R N 2.280 122.910 120.500 0.216 0.000 2.668 46 R HA 0.405 4.745 4.340 0.000 0.000 0.272 46 R C -1.084 175.312 176.300 0.160 0.000 1.019 46 R CA -1.195 55.028 56.100 0.206 0.000 0.894 46 R CB 2.051 32.519 30.300 0.280 0.000 1.228 46 R HN 0.446 nan 8.270 nan 0.000 0.460 47 R N 2.489 123.048 120.500 0.098 0.000 2.345 47 R HA 0.163 4.503 4.340 0.000 0.000 0.331 47 R C 0.048 176.384 176.300 0.060 0.000 1.067 47 R CA 0.010 56.147 56.100 0.061 0.000 0.962 47 R CB -0.254 30.070 30.300 0.040 0.000 0.987 47 R HN 0.432 nan 8.270 nan 0.000 0.451 48 L N 1.879 123.121 121.223 0.033 0.000 2.426 48 L HA 0.067 4.407 4.340 0.000 0.000 0.271 48 L C 1.721 178.567 176.870 -0.039 0.000 1.169 48 L CA -0.133 54.693 54.840 -0.024 0.000 0.836 48 L CB 0.912 42.886 42.059 -0.142 0.000 1.112 48 L HN 0.626 nan 8.230 nan 0.000 0.465 49 A N 3.718 126.529 122.820 -0.016 0.000 1.978 49 A HA -0.127 4.193 4.320 0.000 0.000 0.220 49 A C 0.346 178.051 177.584 0.201 0.000 1.170 49 A CA 1.464 53.573 52.037 0.119 0.000 0.636 49 A CB -0.397 18.746 19.000 0.239 0.000 0.810 49 A HN 0.710 nan 8.150 nan 0.000 0.448 50 Y N -3.653 116.673 120.300 0.043 0.000 2.571 50 Y HA 0.689 5.239 4.550 0.000 0.000 0.341 50 Y C -3.155 172.765 175.900 0.034 0.000 1.076 50 Y CA -3.940 54.179 58.100 0.032 0.000 1.029 50 Y CB 0.279 38.756 38.460 0.027 0.000 1.308 50 Y HN -0.109 nan 8.280 nan 0.000 0.461 51 P HA 0.315 nan 4.420 nan 0.000 0.270 51 P C -0.734 176.546 177.300 -0.033 0.000 1.223 51 P CA 0.222 63.310 63.100 -0.020 0.000 0.785 51 P CB 1.658 33.380 31.700 0.036 0.000 0.923 52 I N 0.192 120.721 120.570 -0.070 0.000 2.569 52 I HA 0.327 4.497 4.170 0.000 0.000 0.290 52 I C 0.444 176.549 176.117 -0.021 0.000 1.088 52 I CA -1.002 60.274 61.300 -0.040 0.000 1.047 52 I CB 1.896 39.826 38.000 -0.117 0.000 1.237 52 I HN 0.536 nan 8.210 nan 0.000 0.421 53 A N 5.267 128.092 122.820 0.008 0.000 2.798 53 A HA -0.267 4.053 4.320 0.000 0.000 0.282 53 A C 1.297 178.880 177.584 -0.002 0.000 1.464 53 A CA 1.623 53.661 52.037 0.001 0.000 0.844 53 A CB -1.227 17.765 19.000 -0.014 0.000 1.006 53 A HN 0.889 nan 8.150 nan 0.000 0.577 54 K N -2.166 118.238 120.400 0.006 0.000 3.471 54 K HA -0.188 4.132 4.320 0.000 0.000 0.289 54 K C -0.079 176.518 176.600 -0.005 0.000 0.879 54 K CA 1.577 57.867 56.287 0.006 0.000 1.257 54 K CB -1.918 30.584 32.500 0.004 0.000 1.334 54 K HN 0.969 nan 8.250 nan 0.000 0.491 55 D N 2.728 123.116 120.400 -0.019 0.000 2.348 55 D HA 0.094 4.734 4.640 0.000 0.000 0.253 55 D C -1.442 174.837 176.300 -0.036 0.000 1.161 55 D CA -1.358 52.625 54.000 -0.028 0.000 0.876 55 D CB 1.117 41.894 40.800 -0.039 0.000 1.160 55 D HN 0.024 nan 8.370 nan 0.000 0.459 56 P HA 0.004 nan 4.420 nan 0.000 0.249 56 P C -0.330 176.955 177.300 -0.025 0.000 1.241 56 P CA 0.476 63.563 63.100 -0.021 0.000 0.781 56 P CB 0.581 32.279 31.700 -0.003 0.000 1.088 57 Q N -1.079 118.700 119.800 -0.034 0.000 2.605 57 Q HA 0.737 5.077 4.340 0.000 0.000 0.296 57 Q C -0.510 175.445 176.000 -0.074 0.000 1.056 57 Q CA -0.993 54.796 55.803 -0.023 0.000 0.778 57 Q CB 2.370 31.109 28.738 0.002 0.000 1.497 57 Q HN -0.034 nan 8.270 nan 0.000 0.443 58 G N 0.192 108.940 108.800 -0.087 0.000 2.766 58 G HA2 0.403 4.363 3.960 0.000 0.000 0.297 58 G HA3 0.403 4.363 3.960 0.000 0.000 0.297 58 G C -2.408 172.301 174.900 -0.318 0.000 1.431 58 G CA -0.364 44.553 45.100 -0.304 0.000 1.042 58 G HN 0.400 nan 8.290 nan 0.000 0.542 59 Y N 2.681 122.731 120.300 -0.416 0.000 2.434 59 Y HA 0.680 5.230 4.550 0.000 0.000 0.341 59 Y C -0.642 175.068 175.900 -0.316 0.000 0.965 59 Y CA -1.462 56.498 58.100 -0.233 0.000 1.205 59 Y CB 0.222 38.615 38.460 -0.110 0.000 1.121 59 Y HN 0.363 nan 8.280 nan 0.000 0.507 60 F N 5.253 124.967 119.950 -0.393 0.000 2.380 60 F HA 0.672 5.199 4.527 0.000 0.000 0.319 60 F C -0.320 175.282 175.800 -0.330 0.000 1.113 60 F CA -0.510 57.324 58.000 -0.278 0.000 1.056 60 F CB 0.877 39.788 39.000 -0.148 0.000 1.289 60 F HN 0.229 nan 8.300 nan 0.000 0.515 61 L N -0.601 120.689 121.223 0.112 0.000 2.502 61 L HA 0.508 4.848 4.340 0.000 0.000 0.253 61 L C -1.952 175.049 176.870 0.218 0.000 1.070 61 L CA -0.882 54.022 54.840 0.107 0.000 0.871 61 L CB 2.832 44.882 42.059 -0.014 0.000 1.487 61 L HN 0.758 nan 8.230 nan 0.000 0.408 62 W N 1.336 122.660 121.300 0.039 0.000 3.450 62 W HA 0.432 5.092 4.660 0.000 0.000 0.316 62 W C -2.203 174.537 176.519 0.368 0.000 1.099 62 W CA -0.314 57.073 57.345 0.071 0.000 1.277 62 W CB 0.651 30.150 29.460 0.065 0.000 1.130 62 W HN 0.250 nan 8.180 nan 0.000 0.392 63 Y N 4.570 124.654 120.300 -0.360 0.000 2.350 63 Y HA 0.263 4.813 4.550 0.000 0.000 0.338 63 Y C 0.532 176.012 175.900 -0.699 0.000 0.961 63 Y CA -1.341 56.547 58.100 -0.354 0.000 1.100 63 Y CB 2.354 40.730 38.460 -0.140 0.000 1.179 63 Y HN 0.333 nan 8.280 nan 0.000 0.454 64 Q N 4.484 123.976 119.800 -0.514 0.000 3.091 64 Q HA 0.266 4.606 4.340 0.000 0.000 0.301 64 Q C -0.513 175.399 176.000 -0.148 0.000 1.337 64 Q CA -0.489 55.044 55.803 -0.449 0.000 1.083 64 Q CB 0.291 28.826 28.738 -0.338 0.000 1.477 64 Q HN 0.706 nan 8.270 nan 0.000 0.537 65 V N -0.486 119.381 119.914 -0.079 0.000 3.546 65 V HA 0.405 4.525 4.120 0.000 0.000 0.296 65 V C -0.383 175.672 176.094 -0.066 0.000 1.082 65 V CA -0.406 61.880 62.300 -0.023 0.000 1.086 65 V CB 1.557 33.408 31.823 0.046 0.000 1.174 65 V HN 0.667 nan 8.190 nan 0.000 0.464 66 E N 1.920 122.081 120.200 -0.065 0.000 2.263 66 E HA 0.691 5.041 4.350 0.000 0.000 0.268 66 E C -0.832 175.723 176.600 -0.076 0.000 0.884 66 E CA -0.836 55.484 56.400 -0.134 0.000 0.766 66 E CB 1.678 31.318 29.700 -0.099 0.000 1.196 66 E HN 0.970 nan 8.360 nan 0.000 0.416 67 M N 1.166 120.702 119.600 -0.107 0.000 3.008 67 M HA 0.582 5.062 4.480 0.000 0.000 0.271 67 M C -2.870 173.442 176.300 0.020 0.000 1.265 67 M CA -2.284 53.023 55.300 0.011 0.000 0.817 67 M CB 1.907 34.575 32.600 0.112 0.000 1.638 67 M HN 0.045 nan 8.290 nan 0.000 0.479 68 P HA 0.212 nan 4.420 nan 0.000 0.276 68 P C -0.659 176.710 177.300 0.115 0.000 1.264 68 P CA 0.150 63.291 63.100 0.068 0.000 0.769 68 P CB 0.676 32.415 31.700 0.066 0.000 0.840 69 E N 2.599 122.873 120.200 0.123 0.000 2.086 69 E HA -0.278 4.072 4.350 0.000 0.000 0.200 69 E C 1.385 178.036 176.600 0.085 0.000 1.012 69 E CA 1.784 58.288 56.400 0.173 0.000 0.812 69 E CB -0.764 29.016 29.700 0.133 0.000 0.743 69 E HN 0.584 nan 8.360 nan 0.000 0.453 70 D N 0.411 120.844 120.400 0.054 0.000 2.393 70 D HA -0.223 4.417 4.640 0.000 0.000 0.220 70 D C 0.936 177.241 176.300 0.007 0.000 0.974 70 D CA 0.830 54.846 54.000 0.026 0.000 0.931 70 D CB -0.064 40.752 40.800 0.027 0.000 0.889 70 D HN 0.239 nan 8.370 nan 0.000 0.512 71 R N -0.234 120.271 120.500 0.008 0.000 2.549 71 R HA 0.179 4.519 4.340 0.000 0.000 0.399 71 R C 1.674 177.901 176.300 -0.122 0.000 0.964 71 R CA -0.075 55.991 56.100 -0.056 0.000 1.173 71 R CB 0.913 31.211 30.300 -0.004 0.000 1.535 71 R HN -0.005 nan 8.270 nan 0.000 0.551 72 V N 1.343 121.213 119.914 -0.073 0.000 2.255 72 V HA -0.341 3.779 4.120 0.000 0.000 0.247 72 V C 2.012 177.981 176.094 -0.209 0.000 1.051 72 V CA 1.907 64.121 62.300 -0.144 0.000 1.018 72 V CB -0.436 31.219 31.823 -0.280 0.000 0.641 72 V HN 0.387 nan 8.190 nan 0.000 0.445 73 N N 0.411 118.998 118.700 -0.188 0.000 2.007 73 N HA -0.212 4.528 4.740 0.000 0.000 0.197 73 N C 1.592 176.961 175.510 -0.235 0.000 1.050 73 N CA 2.028 54.971 53.050 -0.178 0.000 0.856 73 N CB -0.656 37.752 38.487 -0.130 0.000 1.050 73 N HN 0.538 nan 8.380 nan 0.000 0.423 74 D N 1.721 121.950 120.400 -0.285 0.000 2.248 74 D HA -0.228 4.412 4.640 0.000 0.000 0.189 74 D C 2.007 177.902 176.300 -0.674 0.000 1.011 74 D CA 0.807 54.544 54.000 -0.438 0.000 0.868 74 D CB -0.556 39.923 40.800 -0.535 0.000 0.931 74 D HN 0.172 nan 8.370 nan 0.000 0.449 75 L N 1.260 121.990 121.223 -0.822 0.000 1.963 75 L HA -0.248 4.092 4.340 0.000 0.000 0.220 75 L C 2.341 179.100 176.870 -0.185 0.000 1.076 75 L CA 2.614 57.127 54.840 -0.545 0.000 0.772 75 L CB -1.216 40.709 42.059 -0.224 0.000 0.892 75 L HN 0.022 nan 8.230 nan 0.000 0.435 76 A N -0.113 122.610 122.820 -0.162 0.000 1.968 76 A HA -0.202 4.118 4.320 0.000 0.000 0.217 76 A C 2.401 179.940 177.584 -0.075 0.000 1.169 76 A CA 1.212 53.192 52.037 -0.095 0.000 0.638 76 A CB -0.658 18.279 19.000 -0.106 0.000 0.812 76 A HN 0.595 nan 8.150 nan 0.000 0.446 77 R N -0.114 120.323 120.500 -0.105 0.000 2.159 77 R HA -0.216 4.124 4.340 0.000 0.000 0.237 77 R C 1.845 178.131 176.300 -0.023 0.000 1.131 77 R CA 1.985 58.045 56.100 -0.067 0.000 0.982 77 R CB -0.121 30.128 30.300 -0.085 0.000 0.868 77 R HN 0.530 nan 8.270 nan 0.000 0.453 78 E N 0.413 120.608 120.200 -0.008 0.000 2.140 78 E HA -0.030 4.320 4.350 0.000 0.000 0.191 78 E C 2.016 178.657 176.600 0.069 0.000 0.973 78 E CA 0.753 57.204 56.400 0.086 0.000 0.829 78 E CB -0.119 29.746 29.700 0.274 0.000 0.781 78 E HN 0.382 nan 8.360 nan 0.000 0.466 79 L N 0.308 121.555 121.223 0.041 0.000 2.027 79 L HA -0.073 4.267 4.340 0.000 0.000 0.206 79 L C 2.593 179.470 176.870 0.012 0.000 1.074 79 L CA 1.487 56.344 54.840 0.028 0.000 0.745 79 L CB -0.530 41.531 42.059 0.002 0.000 0.898 79 L HN 0.094 nan 8.230 nan 0.000 0.433 80 R N 0.310 120.808 120.500 -0.002 0.000 2.170 80 R HA -0.165 4.175 4.340 0.000 0.000 0.242 80 R C 2.191 178.494 176.300 0.004 0.000 1.145 80 R CA 1.206 57.303 56.100 -0.004 0.000 0.984 80 R CB -0.604 29.690 30.300 -0.011 0.000 0.869 80 R HN 0.382 nan 8.270 nan 0.000 0.455 81 I N 0.942 121.520 120.570 0.013 0.000 2.113 81 I HA -0.293 3.877 4.170 0.000 0.000 0.242 81 I C 1.023 177.149 176.117 0.014 0.000 1.064 81 I CA 1.165 62.475 61.300 0.017 0.000 1.320 81 I CB -0.412 37.605 38.000 0.028 0.000 1.028 81 I HN 0.091 nan 8.210 nan 0.000 0.406 82 R N 1.978 122.488 120.500 0.017 0.000 2.638 82 R HA -0.081 4.259 4.340 0.000 0.000 0.268 82 R C 0.575 176.880 176.300 0.007 0.000 1.006 82 R CA 0.378 56.487 56.100 0.015 0.000 1.088 82 R CB 0.093 30.405 30.300 0.019 0.000 0.950 82 R HN 0.258 nan 8.270 nan 0.000 0.419 83 D N 0.964 121.367 120.400 0.005 0.000 2.183 83 D HA -0.059 4.581 4.640 0.000 0.000 0.205 83 D C 1.112 177.410 176.300 -0.004 0.000 0.962 83 D CA 0.899 54.900 54.000 0.001 0.000 0.849 83 D CB 0.044 40.844 40.800 0.000 0.000 0.978 83 D HN 0.416 nan 8.370 nan 0.000 0.488 84 N N 0.401 119.100 118.700 -0.002 0.000 2.573 84 N HA -0.045 4.695 4.740 0.000 0.000 0.187 84 N C -0.181 175.323 175.510 -0.009 0.000 1.107 84 N CA 0.161 53.207 53.050 -0.007 0.000 0.918 84 N CB 0.631 39.115 38.487 -0.004 0.000 0.966 84 N HN 0.034 nan 8.380 nan 0.000 0.448 85 V N 2.558 122.468 119.914 -0.006 0.000 2.408 85 V HA 0.148 4.268 4.120 0.000 0.000 0.267 85 V C 1.333 177.415 176.094 -0.019 0.000 1.047 85 V CA -0.210 62.082 62.300 -0.012 0.000 0.937 85 V CB 1.247 33.067 31.823 -0.005 0.000 0.999 85 V HN 0.255 nan 8.190 nan 0.000 0.472 86 R N 3.688 124.168 120.500 -0.034 0.000 2.307 86 R HA 0.405 4.745 4.340 0.000 0.000 0.200 86 R C 0.367 176.656 176.300 -0.019 0.000 0.893 86 R CA -0.351 55.731 56.100 -0.029 0.000 1.042 86 R CB 0.720 30.994 30.300 -0.044 0.000 1.059 86 R HN 0.379 nan 8.270 nan 0.000 0.530 87 R N 1.211 121.696 120.500 -0.025 0.000 2.604 87 R HA 0.484 4.824 4.340 0.000 0.000 0.281 87 R C -1.614 174.685 176.300 -0.002 0.000 1.020 87 R CA -0.715 55.386 56.100 0.003 0.000 0.899 87 R CB 2.878 33.196 30.300 0.030 0.000 1.205 87 R HN -0.090 nan 8.270 nan 0.000 0.450 88 V N 2.822 122.734 119.914 -0.002 0.000 2.733 88 V HA 0.549 4.669 4.120 0.000 0.000 0.306 88 V C -0.448 175.633 176.094 -0.023 0.000 1.084 88 V CA -0.743 61.542 62.300 -0.025 0.000 0.905 88 V CB 2.334 34.131 31.823 -0.042 0.000 1.010 88 V HN 0.767 nan 8.190 nan 0.000 0.424 89 M N 4.836 124.417 119.600 -0.031 0.000 2.106 89 M HA 0.437 4.917 4.480 0.000 0.000 0.241 89 M C -1.341 174.919 176.300 -0.066 0.000 0.946 89 M CA -0.364 54.916 55.300 -0.033 0.000 1.024 89 M CB 1.433 34.037 32.600 0.007 0.000 2.191 89 M HN 0.469 nan 8.290 nan 0.000 0.429 90 V N 5.318 125.168 119.914 -0.107 0.000 2.242 90 V HA 0.106 4.226 4.120 0.000 0.000 0.242 90 V C 0.645 176.645 176.094 -0.158 0.000 1.240 90 V CA -0.232 61.975 62.300 -0.154 0.000 1.211 90 V CB -0.611 31.076 31.823 -0.227 0.000 1.338 90 V HN 0.627 nan 8.190 nan 0.000 0.499 91 V N 3.338 123.205 119.914 -0.078 0.000 3.766 91 V HA 0.189 4.309 4.120 0.000 0.000 0.286 91 V C 0.423 176.523 176.094 0.011 0.000 1.055 91 V CA -0.425 61.858 62.300 -0.029 0.000 1.060 91 V CB 0.728 32.569 31.823 0.029 0.000 1.210 91 V HN 0.786 nan 8.190 nan 0.000 0.457 92 K N -0.077 120.376 120.400 0.088 0.000 2.316 92 K HA 0.406 4.726 4.320 0.000 0.000 0.251 92 K C -0.442 176.257 176.600 0.165 0.000 0.934 92 K CA -0.421 56.010 56.287 0.241 0.000 0.802 92 K CB 1.622 34.250 32.500 0.213 0.000 1.171 92 K HN 0.724 nan 8.250 nan 0.000 0.426 93 S N 3.079 118.868 115.700 0.150 0.000 2.575 93 S HA 0.013 4.483 4.470 0.000 0.000 0.295 93 S C -0.551 174.103 174.600 0.089 0.000 1.267 93 S CA -0.110 58.147 58.200 0.095 0.000 1.074 93 S CB 0.398 63.623 63.200 0.043 0.000 0.829 93 S HN 0.411 nan 8.310 nan 0.000 0.497 94 Q N 2.013 121.871 119.800 0.097 0.000 2.347 94 Q HA 0.321 4.661 4.340 0.000 0.000 0.271 94 Q C -0.852 175.204 176.000 0.092 0.000 1.064 94 Q CA -0.832 55.024 55.803 0.088 0.000 0.800 94 Q CB 1.762 30.553 28.738 0.088 0.000 1.304 94 Q HN 0.544 nan 8.270 nan 0.000 0.438 95 E N 3.402 123.653 120.200 0.086 0.000 2.415 95 E HA 0.093 4.443 4.350 0.000 0.000 0.263 95 E C -2.021 174.642 176.600 0.106 0.000 0.995 95 E CA -1.073 55.377 56.400 0.084 0.000 0.915 95 E CB 0.027 29.774 29.700 0.078 0.000 0.951 95 E HN 0.162 nan 8.360 nan 0.000 0.449 96 P HA -0.073 nan 4.420 nan 0.000 0.257 96 P C -0.775 176.577 177.300 0.086 0.000 1.227 96 P CA 0.018 63.168 63.100 0.084 0.000 0.981 96 P CB -0.284 31.442 31.700 0.043 0.000 1.044 97 F N 5.095 125.055 119.950 0.016 0.000 2.490 97 F HA 0.122 4.649 4.527 0.000 0.000 0.357 97 F C 0.411 176.215 175.800 0.007 0.000 1.166 97 F CA -0.288 57.719 58.000 0.011 0.000 1.116 97 F CB 0.089 39.096 39.000 0.012 0.000 1.171 97 F HN 0.172 nan 8.300 nan 0.000 0.576 98 L N 5.344 126.314 121.223 -0.420 0.000 2.505 98 L HA 0.727 5.067 4.340 0.000 0.000 0.226 98 L C 0.196 176.865 176.870 -0.334 0.000 1.211 98 L CA -0.700 53.977 54.840 -0.273 0.000 0.828 98 L CB 0.429 42.358 42.059 -0.216 0.000 1.331 98 L HN 0.694 nan 8.230 nan 0.000 0.513 99 A N 0.141 122.876 122.820 -0.142 0.000 2.599 99 A HA 0.306 4.626 4.320 0.000 0.000 0.294 99 A C -0.336 177.224 177.584 -0.039 0.000 1.055 99 A CA -0.454 51.545 52.037 -0.064 0.000 0.683 99 A CB 1.051 20.082 19.000 0.053 0.000 1.278 99 A HN 0.774 nan 8.150 nan 0.000 0.412 100 N N -0.920 117.765 118.700 -0.024 0.000 2.705 100 N HA -0.108 4.632 4.740 0.000 0.000 0.255 100 N C -0.103 175.389 175.510 -0.031 0.000 1.008 100 N CA 1.318 54.357 53.050 -0.018 0.000 0.742 100 N CB -0.850 37.634 38.487 -0.005 0.000 0.906 100 N HN 2.047 nan 8.380 nan 0.000 0.541 101 A N 0.000 122.792 122.820 -0.047 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 52.007 52.037 -0.050 0.000 0.836 101 A CB 0.000 18.960 19.000 -0.067 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486