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 1lyq_1_B DATA FIRST_RESID 1 DATA SEQUENCE AHPELKSSVP QADSAVAAPE KIQLNFSENL TVKFSGAKLT MTGMKGMSSH DATA SEQUENCE SPMPVAAKVA PGADPKSMVI IPREPLPAGT YRVDWRAVSS DTHPITGNYT DATA SEQUENCE FTVK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.533 177.584 -0.085 0.000 1.274 1 A CA 0.000 51.952 52.037 -0.142 0.000 0.836 1 A CB 0.000 18.960 19.000 -0.066 0.000 0.831 2 H N 0.688 119.782 119.070 0.039 0.000 3.145 2 H HA 0.211 4.767 4.556 0.000 0.000 0.288 2 H C -2.358 173.019 175.328 0.081 0.000 0.969 2 H CA -0.435 55.652 56.048 0.064 0.000 1.444 2 H CB -0.322 29.492 29.762 0.086 0.000 1.500 2 H HN 0.211 nan 8.280 nan 0.000 0.552 3 P HA 0.143 nan 4.420 nan 0.000 0.274 3 P C -0.039 177.432 177.300 0.284 0.000 1.470 3 P CA -0.245 62.942 63.100 0.146 0.000 1.001 3 P CB 0.544 32.197 31.700 -0.077 0.000 1.332 4 E N 1.577 121.950 120.200 0.288 0.000 2.318 4 E HA 0.263 4.613 4.350 0.000 0.000 0.265 4 E C -0.214 176.479 176.600 0.156 0.000 1.069 4 E CA -1.104 55.474 56.400 0.297 0.000 0.893 4 E CB 0.895 30.724 29.700 0.213 0.000 1.076 4 E HN 0.244 nan 8.360 nan 0.000 0.414 5 L N 3.112 124.290 121.223 -0.076 0.000 2.433 5 L HA -0.011 4.329 4.340 0.000 0.000 0.275 5 L C 1.160 177.863 176.870 -0.278 0.000 1.128 5 L CA 0.785 55.328 54.840 -0.495 0.000 0.875 5 L CB 0.256 41.965 42.059 -0.583 0.000 1.171 5 L HN 0.484 nan 8.230 nan 0.000 0.463 6 K N 2.248 122.451 120.400 -0.327 0.000 2.128 6 K HA 0.107 4.427 4.320 0.000 0.000 0.202 6 K C 0.100 176.563 176.600 -0.228 0.000 1.050 6 K CA 0.996 57.164 56.287 -0.199 0.000 0.966 6 K CB 0.353 32.762 32.500 -0.152 0.000 0.759 6 K HN 0.832 nan 8.250 nan 0.000 0.454 7 S N -1.010 114.494 115.700 -0.326 0.000 2.636 7 S HA 0.404 4.875 4.470 0.000 0.000 0.266 7 S C -1.116 173.250 174.600 -0.391 0.000 1.147 7 S CA -0.648 57.369 58.200 -0.305 0.000 0.815 7 S CB 1.513 64.584 63.200 -0.215 0.000 1.119 7 S HN 0.238 nan 8.310 nan 0.000 0.470 8 S N -0.612 114.873 115.700 -0.359 0.000 2.570 8 S HA 0.810 5.280 4.470 0.000 0.000 0.270 8 S C -1.614 172.829 174.600 -0.260 0.000 1.149 8 S CA -0.594 57.400 58.200 -0.343 0.000 0.837 8 S CB 1.313 64.226 63.200 -0.477 0.000 1.124 8 S HN 2.016 nan 8.310 nan 0.000 0.465 9 V N 2.179 121.964 119.914 -0.214 0.000 2.525 9 V HA 0.645 4.765 4.120 0.000 0.000 0.299 9 V C -2.882 173.055 176.094 -0.262 0.000 1.034 9 V CA -2.119 60.056 62.300 -0.207 0.000 0.863 9 V CB 1.739 33.468 31.823 -0.156 0.000 0.999 9 V HN 0.868 nan 8.190 nan 0.000 0.423 10 P HA 0.185 nan 4.420 nan 0.000 0.269 10 P C -0.653 176.482 177.300 -0.276 0.000 1.215 10 P CA 0.029 62.904 63.100 -0.374 0.000 0.780 10 P CB 0.396 31.723 31.700 -0.623 0.000 0.898 11 Q N 0.770 120.463 119.800 -0.179 0.000 2.454 11 Q HA 0.355 4.695 4.340 0.000 0.000 0.247 11 Q C 0.261 176.213 176.000 -0.080 0.000 1.028 11 Q CA -0.409 55.292 55.803 -0.170 0.000 0.910 11 Q CB 0.380 29.049 28.738 -0.115 0.000 1.276 11 Q HN 0.497 nan 8.270 nan 0.000 0.489 12 A N 2.130 124.855 122.820 -0.159 0.000 2.531 12 A HA 0.003 4.323 4.320 0.000 0.000 0.236 12 A C 0.215 177.866 177.584 0.112 0.000 1.062 12 A CA 0.093 52.164 52.037 0.058 0.000 0.760 12 A CB 0.071 19.050 19.000 -0.035 0.000 0.995 12 A HN 0.925 nan 8.150 nan 0.000 0.501 13 D N -0.291 120.231 120.400 0.204 0.000 3.079 13 D HA -0.167 4.473 4.640 0.000 0.000 0.214 13 D C 0.444 176.820 176.300 0.127 0.000 1.145 13 D CA 1.625 55.715 54.000 0.149 0.000 0.958 13 D CB -2.015 38.843 40.800 0.096 0.000 1.117 13 D HN 0.952 nan 8.370 nan 0.000 0.416 14 S N -0.943 114.845 115.700 0.147 0.000 2.672 14 S HA 0.717 5.187 4.470 0.000 0.000 0.276 14 S C 0.058 174.755 174.600 0.162 0.000 1.207 14 S CA -0.153 58.113 58.200 0.110 0.000 1.002 14 S CB 2.727 65.958 63.200 0.052 0.000 0.998 14 S HN 0.465 nan 8.310 nan 0.000 0.542 15 A N 1.422 124.313 122.820 0.118 0.000 2.310 15 A HA 0.725 5.046 4.320 0.000 0.000 0.304 15 A C -0.627 177.019 177.584 0.103 0.000 1.231 15 A CA -0.772 51.344 52.037 0.132 0.000 0.799 15 A CB 0.817 19.873 19.000 0.094 0.000 1.162 15 A HN 1.087 nan 8.150 nan 0.000 0.486 16 V N 2.030 122.021 119.914 0.128 0.000 3.001 16 V HA 0.840 4.961 4.120 0.000 0.000 0.314 16 V C 0.143 176.282 176.094 0.075 0.000 1.099 16 V CA -0.279 62.066 62.300 0.074 0.000 0.989 16 V CB 2.099 33.939 31.823 0.028 0.000 1.040 16 V HN 1.397 nan 8.190 nan 0.000 0.434 17 A N 4.608 127.453 122.820 0.041 0.000 2.269 17 A HA 0.732 5.052 4.320 0.000 0.000 0.302 17 A C 0.760 178.359 177.584 0.024 0.000 1.266 17 A CA 0.171 52.230 52.037 0.036 0.000 0.894 17 A CB 0.067 19.082 19.000 0.024 0.000 1.147 17 A HN 2.532 nan 8.150 nan 0.000 0.537 18 A N 4.453 127.292 122.820 0.033 0.000 2.046 18 A HA -0.090 4.230 4.320 0.000 0.000 0.265 18 A C -0.964 176.620 177.584 -0.001 0.000 1.343 18 A CA 0.622 52.670 52.037 0.018 0.000 0.749 18 A CB -1.564 17.444 19.000 0.014 0.000 1.171 18 A HN 0.691 nan 8.150 nan 0.000 0.316 19 P HA -0.082 nan 4.420 nan 0.000 0.208 19 P C 1.137 178.411 177.300 -0.044 0.000 1.180 19 P CA 1.846 64.918 63.100 -0.046 0.000 0.935 19 P CB 0.078 31.741 31.700 -0.062 0.000 0.785 20 E N -3.237 116.942 120.200 -0.034 0.000 4.280 20 E HA -0.197 4.153 4.350 0.000 0.000 0.363 20 E C -0.368 176.215 176.600 -0.028 0.000 0.588 20 E CA 1.749 58.134 56.400 -0.025 0.000 1.520 20 E CB -1.531 28.156 29.700 -0.021 0.000 1.861 20 E HN 0.384 nan 8.360 nan 0.000 0.402 21 K N 0.362 120.735 120.400 -0.046 0.000 2.569 21 K HA 0.517 4.837 4.320 0.000 0.000 0.259 21 K C -1.183 175.372 176.600 -0.075 0.000 0.932 21 K CA -0.541 55.719 56.287 -0.044 0.000 0.833 21 K CB 0.540 33.017 32.500 -0.039 0.000 1.340 21 K HN 0.032 nan 8.250 nan 0.000 0.429 22 I N 1.692 122.232 120.570 -0.050 0.000 2.404 22 I HA 0.377 4.548 4.170 0.000 0.000 0.293 22 I C -0.211 175.885 176.117 -0.034 0.000 0.992 22 I CA -0.274 60.986 61.300 -0.066 0.000 1.149 22 I CB 1.899 39.903 38.000 0.008 0.000 1.315 22 I HN 0.676 nan 8.210 nan 0.000 0.446 23 Q N 5.344 125.105 119.800 -0.065 0.000 2.340 23 Q HA 0.715 5.056 4.340 0.000 0.000 0.268 23 Q C -1.894 174.041 176.000 -0.108 0.000 1.031 23 Q CA -0.769 54.997 55.803 -0.062 0.000 0.804 23 Q CB 1.703 30.396 28.738 -0.074 0.000 1.286 23 Q HN 0.513 nan 8.270 nan 0.000 0.448 24 L N 3.604 124.755 121.223 -0.120 0.000 2.313 24 L HA 0.491 4.831 4.340 0.000 0.000 0.283 24 L C -0.764 175.836 176.870 -0.449 0.000 1.013 24 L CA -0.423 54.213 54.840 -0.339 0.000 0.816 24 L CB 1.638 43.502 42.059 -0.325 0.000 1.236 24 L HN 0.574 nan 8.230 nan 0.000 0.419 25 N N 3.334 121.680 118.700 -0.590 0.000 2.392 25 N HA 0.508 5.248 4.740 0.000 0.000 0.283 25 N C -0.986 174.152 175.510 -0.621 0.000 1.003 25 N CA -0.271 52.526 53.050 -0.421 0.000 0.892 25 N CB 1.582 39.915 38.487 -0.257 0.000 1.193 25 N HN 0.235 nan 8.380 nan 0.000 0.487 26 F N -0.057 119.805 119.950 -0.147 0.000 2.497 26 F HA 0.235 4.762 4.527 0.000 0.000 0.331 26 F C 2.013 177.764 175.800 -0.082 0.000 1.060 26 F CA -0.746 57.167 58.000 -0.145 0.000 0.989 26 F CB 1.193 40.111 39.000 -0.136 0.000 1.245 26 F HN 0.424 nan 8.300 nan 0.000 0.486 27 S N -1.198 114.586 115.700 0.141 0.000 2.436 27 S HA 0.084 4.554 4.470 0.000 0.000 0.228 27 S C 0.244 174.893 174.600 0.081 0.000 1.014 27 S CA 0.545 58.792 58.200 0.079 0.000 0.950 27 S CB -0.175 63.070 63.200 0.076 0.000 0.784 27 S HN 0.566 nan 8.310 nan 0.000 0.504 28 E N 1.145 121.409 120.200 0.107 0.000 2.410 28 E HA 0.433 4.783 4.350 0.000 0.000 0.269 28 E C -1.039 175.594 176.600 0.054 0.000 0.937 28 E CA -0.894 55.546 56.400 0.066 0.000 0.793 28 E CB 0.663 30.398 29.700 0.058 0.000 1.314 28 E HN 0.186 nan 8.360 nan 0.000 0.447 29 N N 1.208 119.924 118.700 0.025 0.000 2.479 29 N HA 0.217 4.957 4.740 0.000 0.000 0.257 29 N C -0.042 175.457 175.510 -0.017 0.000 1.232 29 N CA 0.205 53.262 53.050 0.011 0.000 0.920 29 N CB 0.545 39.035 38.487 0.006 0.000 1.105 29 N HN 0.344 nan 8.380 nan 0.000 0.444 30 L N -1.771 119.430 121.223 -0.037 0.000 2.376 30 L HA 0.660 5.000 4.340 0.000 0.000 0.258 30 L C -0.197 176.656 176.870 -0.029 0.000 1.013 30 L CA -0.990 53.806 54.840 -0.074 0.000 0.822 30 L CB 2.034 43.957 42.059 -0.225 0.000 1.388 30 L HN 0.373 nan 8.230 nan 0.000 0.413 31 T N -0.661 113.898 114.554 0.008 0.000 2.910 31 T HA 0.195 4.545 4.350 0.000 0.000 0.323 31 T C 0.976 175.690 174.700 0.023 0.000 1.091 31 T CA -0.229 61.900 62.100 0.048 0.000 0.960 31 T CB 1.123 70.092 68.868 0.169 0.000 1.024 31 T HN 0.595 nan 8.240 nan 0.000 0.509 32 V N 3.812 123.713 119.914 -0.021 0.000 2.317 32 V HA -0.295 3.825 4.120 0.000 0.000 0.251 32 V C 2.632 178.695 176.094 -0.052 0.000 1.065 32 V CA 2.596 64.880 62.300 -0.027 0.000 1.049 32 V CB -0.633 31.178 31.823 -0.019 0.000 0.651 32 V HN 1.008 nan 8.190 nan 0.000 0.450 33 K N -1.045 119.266 120.400 -0.147 0.000 2.211 33 K HA -0.182 4.138 4.320 0.000 0.000 0.204 33 K C 1.756 178.156 176.600 -0.333 0.000 1.047 33 K CA 2.375 58.488 56.287 -0.290 0.000 0.935 33 K CB -0.572 31.649 32.500 -0.465 0.000 0.728 33 K HN 0.537 nan 8.250 nan 0.000 0.452 34 F N 1.438 121.388 119.950 0.001 0.000 2.727 34 F HA 0.222 4.750 4.527 0.001 0.000 0.302 34 F C 0.684 176.491 175.800 0.012 0.000 1.097 34 F CA -0.831 57.172 58.000 0.006 0.000 1.330 34 F CB 0.692 39.691 39.000 -0.002 0.000 1.084 34 F HN -0.078 nan 8.300 nan 0.000 0.578 35 S N -0.776 115.007 115.700 0.138 0.000 2.718 35 S HA 0.878 5.348 4.470 0.000 0.000 0.292 35 S C 0.200 174.862 174.600 0.103 0.000 1.125 35 S CA -0.403 57.860 58.200 0.105 0.000 1.013 35 S CB 1.565 64.785 63.200 0.033 0.000 1.192 35 S HN 0.234 nan 8.310 nan 0.000 0.535 36 G N -1.070 107.810 108.800 0.133 0.000 2.523 36 G HA2 0.664 4.624 3.960 0.000 0.000 0.291 36 G HA3 0.664 4.624 3.960 0.000 0.000 0.291 36 G C -1.955 173.062 174.900 0.195 0.000 1.450 36 G CA -0.001 45.180 45.100 0.134 0.000 0.790 36 G HN 0.993 nan 8.290 nan 0.000 0.496 37 A N -0.007 122.913 122.820 0.167 0.000 2.612 37 A HA 0.939 5.260 4.320 0.000 0.000 0.293 37 A C -0.895 176.769 177.584 0.133 0.000 1.075 37 A CA -0.333 51.824 52.037 0.199 0.000 0.680 37 A CB 1.965 21.115 19.000 0.251 0.000 1.279 37 A HN 1.528 nan 8.150 nan 0.000 0.411 38 K N 0.187 120.659 120.400 0.120 0.000 2.508 38 K HA 0.824 5.144 4.320 0.000 0.000 0.260 38 K C -1.965 174.686 176.600 0.086 0.000 0.949 38 K CA -0.793 55.546 56.287 0.087 0.000 0.834 38 K CB 2.023 34.560 32.500 0.061 0.000 1.365 38 K HN 0.745 nan 8.250 nan 0.000 0.437 39 L N 0.949 122.225 121.223 0.090 0.000 2.356 39 L HA 0.546 4.886 4.340 0.000 0.000 0.277 39 L C -1.482 175.456 176.870 0.114 0.000 0.996 39 L CA 0.293 55.201 54.840 0.113 0.000 0.822 39 L CB 2.291 44.432 42.059 0.137 0.000 1.256 39 L HN 0.855 nan 8.230 nan 0.000 0.413 40 T N 5.500 120.114 114.554 0.099 0.000 2.861 40 T HA 0.436 4.787 4.350 0.000 0.000 0.287 40 T C -0.510 174.183 174.700 -0.011 0.000 1.003 40 T CA -0.386 61.744 62.100 0.051 0.000 0.977 40 T CB 1.527 70.395 68.868 0.000 0.000 0.996 40 T HN 0.699 nan 8.240 nan 0.000 0.448 41 M N 3.588 123.128 119.600 -0.100 0.000 2.077 41 M HA 0.253 4.734 4.480 0.000 0.000 0.348 41 M C 0.976 177.158 176.300 -0.197 0.000 1.252 41 M CA -0.170 54.858 55.300 -0.453 0.000 1.096 41 M CB 0.457 32.824 32.600 -0.388 0.000 1.568 41 M HN 0.862 nan 8.290 nan 0.000 0.456 42 T N 0.331 114.721 114.554 -0.272 0.000 3.014 42 T HA 0.352 4.702 4.350 0.000 0.000 0.250 42 T C 0.710 175.206 174.700 -0.340 0.000 1.060 42 T CA 0.287 62.261 62.100 -0.210 0.000 1.040 42 T CB 0.204 68.952 68.868 -0.200 0.000 0.971 42 T HN 0.744 nan 8.240 nan 0.000 0.497 43 G N 1.523 110.184 108.800 -0.231 0.000 3.317 43 G HA2 0.511 4.471 3.960 0.000 0.000 0.308 43 G HA3 0.511 4.471 3.960 0.000 0.000 0.308 43 G C -0.639 174.264 174.900 0.005 0.000 1.535 43 G CA -0.773 44.234 45.100 -0.156 0.000 0.788 43 G HN 0.403 nan 8.290 nan 0.000 0.478 44 M N 1.853 121.615 119.600 0.271 0.000 2.245 44 M HA 0.288 4.768 4.480 0.000 0.000 0.344 44 M C 0.658 176.980 176.300 0.036 0.000 1.170 44 M CA -0.106 55.221 55.300 0.045 0.000 1.135 44 M CB 0.690 33.262 32.600 -0.048 0.000 1.574 44 M HN 0.295 nan 8.290 nan 0.000 0.452 45 K N 3.071 123.480 120.400 0.013 0.000 2.322 45 K HA 0.295 4.616 4.320 0.000 0.000 0.283 45 K C 0.606 177.216 176.600 0.016 0.000 1.042 45 K CA 0.992 57.290 56.287 0.019 0.000 0.958 45 K CB 0.295 32.811 32.500 0.028 0.000 0.984 45 K HN 0.940 nan 8.250 nan 0.000 0.473 46 G N 3.102 111.912 108.800 0.017 0.000 2.259 46 G HA2 -0.179 3.781 3.960 0.000 0.000 0.217 46 G HA3 -0.179 3.781 3.960 0.000 0.000 0.217 46 G C -0.019 174.890 174.900 0.014 0.000 1.001 46 G CA -0.212 44.894 45.100 0.011 0.000 0.627 46 G HN 0.457 nan 8.290 nan 0.000 0.501 47 M N 1.423 121.042 119.600 0.030 0.000 2.613 47 M HA 0.724 5.204 4.480 0.000 0.000 0.301 47 M C 1.105 177.443 176.300 0.063 0.000 1.205 47 M CA -0.301 55.032 55.300 0.055 0.000 0.950 47 M CB 0.957 33.621 32.600 0.107 0.000 1.585 47 M HN 0.594 nan 8.290 nan 0.000 0.490 48 S N -0.479 115.259 115.700 0.064 0.000 2.677 48 S HA 0.512 4.982 4.470 0.000 0.000 0.290 48 S C 0.002 174.624 174.600 0.038 0.000 1.124 48 S CA -0.809 57.411 58.200 0.032 0.000 1.017 48 S CB 0.378 63.589 63.200 0.018 0.000 1.215 48 S HN 0.559 nan 8.310 nan 0.000 0.524 49 S N 1.731 117.422 115.700 -0.015 0.000 2.563 49 S HA 0.318 4.788 4.470 0.000 0.000 0.294 49 S C -0.186 174.406 174.600 -0.013 0.000 1.279 49 S CA 0.141 58.296 58.200 -0.076 0.000 1.069 49 S CB -0.810 62.350 63.200 -0.067 0.000 0.828 49 S HN 0.940 nan 8.310 nan 0.000 0.497 50 H N -0.767 118.276 119.070 -0.046 0.000 2.990 50 H HA 0.655 5.211 4.556 0.001 0.000 0.343 50 H C -0.704 174.595 175.328 -0.048 0.000 1.270 50 H CA -1.011 55.010 56.048 -0.045 0.000 1.118 50 H CB 0.132 29.865 29.762 -0.049 0.000 1.861 50 H HN 0.340 nan 8.280 nan 0.000 0.544 51 S N 2.117 117.926 115.700 0.181 0.000 2.564 51 S HA 0.221 4.692 4.470 0.000 0.000 0.278 51 S C -2.300 172.421 174.600 0.202 0.000 1.333 51 S CA -0.738 57.524 58.200 0.104 0.000 1.048 51 S CB 0.116 63.352 63.200 0.059 0.000 0.900 51 S HN 0.552 nan 8.310 nan 0.000 0.505 52 P HA 0.094 nan 4.420 nan 0.000 0.267 52 P C -0.768 176.569 177.300 0.061 0.000 1.200 52 P CA 0.225 63.360 63.100 0.057 0.000 0.772 52 P CB 0.321 32.017 31.700 -0.006 0.000 0.855 53 M N 3.731 123.357 119.600 0.043 0.000 2.125 53 M HA 0.361 4.841 4.480 0.000 0.000 0.321 53 M C -2.569 173.740 176.300 0.016 0.000 0.983 53 M CA -2.828 52.476 55.300 0.007 0.000 0.934 53 M CB 1.456 34.032 32.600 -0.039 0.000 1.542 53 M HN 0.040 nan 8.290 nan 0.000 0.424 54 P HA 0.202 nan 4.420 nan 0.000 0.271 54 P C -0.543 176.787 177.300 0.050 0.000 1.216 54 P CA -0.332 62.789 63.100 0.035 0.000 0.771 54 P CB 0.634 32.349 31.700 0.026 0.000 0.864 55 V N 2.921 122.880 119.914 0.075 0.000 2.427 55 V HA 0.482 4.603 4.120 0.000 0.000 0.286 55 V C 0.556 176.689 176.094 0.065 0.000 1.034 55 V CA -0.907 61.446 62.300 0.089 0.000 0.893 55 V CB 1.112 33.019 31.823 0.140 0.000 0.982 55 V HN 0.633 nan 8.190 nan 0.000 0.452 56 A N 4.224 127.075 122.820 0.052 0.000 2.491 56 A HA 0.710 5.030 4.320 0.000 0.000 0.261 56 A C 0.374 177.984 177.584 0.042 0.000 1.101 56 A CA 0.532 52.594 52.037 0.041 0.000 0.772 56 A CB -0.190 18.829 19.000 0.032 0.000 1.043 56 A HN 1.570 nan 8.150 nan 0.000 0.501 57 A N 3.387 126.232 122.820 0.042 0.000 2.604 57 A HA 0.684 5.004 4.320 0.000 0.000 0.295 57 A C -0.550 177.056 177.584 0.038 0.000 1.067 57 A CA -0.879 51.182 52.037 0.041 0.000 0.683 57 A CB 1.086 20.118 19.000 0.053 0.000 1.281 57 A HN 0.949 nan 8.150 nan 0.000 0.407 58 K N 0.529 120.949 120.400 0.033 0.000 2.118 58 K HA 0.809 5.129 4.320 0.000 0.000 0.254 58 K C -1.057 175.565 176.600 0.037 0.000 0.961 58 K CA -0.746 55.559 56.287 0.030 0.000 0.876 58 K CB 2.000 34.512 32.500 0.020 0.000 1.077 58 K HN 0.280 nan 8.250 nan 0.000 0.440 59 V N 0.827 120.764 119.914 0.037 0.000 2.540 59 V HA 0.746 4.866 4.120 0.000 0.000 0.302 59 V C -0.705 175.409 176.094 0.033 0.000 1.035 59 V CA -0.564 61.764 62.300 0.048 0.000 0.873 59 V CB 1.153 33.014 31.823 0.064 0.000 0.992 59 V HN 1.063 nan 8.190 nan 0.000 0.428 60 A N 6.221 129.062 122.820 0.034 0.000 2.602 60 A HA 0.981 5.301 4.320 0.000 0.000 0.290 60 A C -3.240 174.360 177.584 0.026 0.000 1.114 60 A CA -1.652 50.397 52.037 0.020 0.000 0.683 60 A CB 2.044 21.051 19.000 0.011 0.000 1.281 60 A HN 0.576 nan 8.150 nan 0.000 0.416 61 P HA 0.362 nan 4.420 nan 0.000 0.271 61 P C 0.353 177.666 177.300 0.020 0.000 1.216 61 P CA 0.429 63.541 63.100 0.021 0.000 0.776 61 P CB 0.894 32.598 31.700 0.006 0.000 0.881 62 G N 1.380 110.197 108.800 0.028 0.000 2.580 62 G HA2 0.360 4.320 3.960 0.000 0.000 0.278 62 G HA3 0.360 4.320 3.960 0.000 0.000 0.278 62 G C 1.098 176.002 174.900 0.007 0.000 1.212 62 G CA -0.047 45.061 45.100 0.014 0.000 0.939 62 G HN 0.454 nan 8.290 nan 0.000 0.513 63 A N -0.402 122.417 122.820 -0.001 0.000 1.933 63 A HA 0.013 4.333 4.320 0.000 0.000 0.218 63 A C 1.064 178.646 177.584 -0.002 0.000 1.175 63 A CA 1.124 53.159 52.037 -0.003 0.000 0.628 63 A CB -0.395 18.600 19.000 -0.008 0.000 0.814 63 A HN 0.609 nan 8.150 nan 0.000 0.444 64 D N 0.515 120.914 120.400 -0.003 0.000 2.345 64 D HA 0.351 4.991 4.640 0.000 0.000 0.247 64 D C -2.550 173.755 176.300 0.009 0.000 1.108 64 D CA -1.188 52.810 54.000 -0.003 0.000 0.894 64 D CB 0.233 41.025 40.800 -0.012 0.000 1.203 64 D HN 0.056 nan 8.370 nan 0.000 0.430 65 P HA -0.021 nan 4.420 nan 0.000 0.267 65 P C -0.081 177.240 177.300 0.035 0.000 1.200 65 P CA 0.209 63.319 63.100 0.018 0.000 0.772 65 P CB 0.406 32.113 31.700 0.011 0.000 0.855 66 K N -1.448 118.985 120.400 0.056 0.000 3.281 66 K HA -0.120 4.200 4.320 0.000 0.000 0.295 66 K C -0.066 176.648 176.600 0.191 0.000 1.233 66 K CA 0.866 57.221 56.287 0.113 0.000 0.866 66 K CB -2.168 30.391 32.500 0.097 0.000 1.265 66 K HN 0.683 nan 8.250 nan 0.000 0.482 67 S N 0.036 115.815 115.700 0.131 0.000 2.566 67 S HA 0.795 5.265 4.470 0.000 0.000 0.298 67 S C -0.489 174.196 174.600 0.141 0.000 1.083 67 S CA -0.987 57.289 58.200 0.127 0.000 0.978 67 S CB 2.681 65.899 63.200 0.030 0.000 1.073 67 S HN 0.293 nan 8.310 nan 0.000 0.491 68 M N 3.205 122.907 119.600 0.170 0.000 2.393 68 M HA 0.647 5.128 4.480 0.000 0.000 0.299 68 M C -1.559 174.798 176.300 0.094 0.000 1.103 68 M CA -0.759 54.630 55.300 0.148 0.000 0.910 68 M CB 1.986 34.734 32.600 0.248 0.000 1.659 68 M HN 0.829 nan 8.290 nan 0.000 0.445 69 V N 2.251 122.205 119.914 0.065 0.000 2.815 69 V HA 0.721 4.841 4.120 0.000 0.000 0.314 69 V C -0.775 175.353 176.094 0.056 0.000 1.064 69 V CA -0.678 61.648 62.300 0.044 0.000 0.952 69 V CB 1.848 33.682 31.823 0.019 0.000 1.020 69 V HN 0.879 nan 8.190 nan 0.000 0.439 70 I N 3.596 124.197 120.570 0.051 0.000 2.410 70 I HA 0.500 4.670 4.170 0.000 0.000 0.286 70 I C -0.813 175.326 176.117 0.036 0.000 1.009 70 I CA -0.323 61.013 61.300 0.059 0.000 1.111 70 I CB 1.772 39.823 38.000 0.085 0.000 1.262 70 I HN 0.521 nan 8.210 nan 0.000 0.443 71 I N 8.142 128.731 120.570 0.031 0.000 2.371 71 I HA 0.341 4.512 4.170 0.000 0.000 0.282 71 I C -2.402 173.728 176.117 0.022 0.000 1.031 71 I CA -1.954 59.358 61.300 0.019 0.000 1.180 71 I CB 1.169 39.177 38.000 0.014 0.000 1.336 71 I HN 0.190 nan 8.210 nan 0.000 0.467 72 P HA 0.116 nan 4.420 nan 0.000 0.269 72 P C 0.552 177.863 177.300 0.019 0.000 1.209 72 P CA -0.301 62.812 63.100 0.022 0.000 0.776 72 P CB 0.836 32.544 31.700 0.013 0.000 0.876 73 R N 1.181 121.695 120.500 0.023 0.000 2.115 73 R HA -0.082 4.258 4.340 0.000 0.000 0.230 73 R C 0.042 176.352 176.300 0.017 0.000 1.111 73 R CA 1.559 57.670 56.100 0.019 0.000 0.976 73 R CB 0.290 30.602 30.300 0.021 0.000 0.870 73 R HN 0.562 nan 8.270 nan 0.000 0.445 74 E N -1.233 118.979 120.200 0.020 0.000 2.456 74 E HA 0.360 4.710 4.350 0.000 0.000 0.276 74 E C -2.666 173.946 176.600 0.020 0.000 0.981 74 E CA -2.091 54.321 56.400 0.019 0.000 0.814 74 E CB 1.395 31.108 29.700 0.022 0.000 1.382 74 E HN -0.056 nan 8.360 nan 0.000 0.459 75 P HA 0.067 nan 4.420 nan 0.000 0.267 75 P C -0.866 176.454 177.300 0.034 0.000 1.200 75 P CA 0.091 63.203 63.100 0.020 0.000 0.772 75 P CB 0.370 32.083 31.700 0.022 0.000 0.855 76 L N 4.470 125.706 121.223 0.023 0.000 2.290 76 L HA 0.353 4.693 4.340 0.000 0.000 0.284 76 L C -1.873 175.072 176.870 0.125 0.000 1.078 76 L CA -1.937 52.933 54.840 0.050 0.000 0.815 76 L CB 0.399 42.370 42.059 -0.145 0.000 1.162 76 L HN 0.250 nan 8.230 nan 0.000 0.435 77 P HA 0.172 nan 4.420 nan 0.000 0.274 77 P C -0.575 176.852 177.300 0.212 0.000 1.237 77 P CA -0.481 62.711 63.100 0.153 0.000 0.793 77 P CB 0.674 32.440 31.700 0.111 0.000 0.977 78 A N 1.213 124.116 122.820 0.139 0.000 2.498 78 A HA 0.554 4.875 4.320 0.000 0.000 0.239 78 A C 0.721 178.378 177.584 0.121 0.000 1.068 78 A CA 1.052 53.175 52.037 0.144 0.000 0.766 78 A CB -0.911 18.143 19.000 0.089 0.000 1.003 78 A HN 0.784 nan 8.150 nan 0.000 0.497 79 G N 0.044 108.923 108.800 0.132 0.000 2.369 79 G HA2 0.420 4.380 3.960 0.000 0.000 0.293 79 G HA3 0.420 4.380 3.960 0.000 0.000 0.293 79 G C -0.654 174.223 174.900 -0.039 0.000 1.301 79 G CA -0.227 44.874 45.100 0.002 0.000 0.913 79 G HN 0.942 nan 8.290 nan 0.000 0.540 80 T N 0.601 115.042 114.554 -0.188 0.000 2.837 80 T HA 0.666 5.016 4.350 0.000 0.000 0.285 80 T C -1.104 173.307 174.700 -0.481 0.000 0.984 80 T CA 0.279 62.257 62.100 -0.203 0.000 1.049 80 T CB 0.849 69.635 68.868 -0.137 0.000 0.947 80 T HN 0.390 nan 8.240 nan 0.000 0.472 81 Y N 1.014 121.062 120.300 -0.421 0.000 2.536 81 Y HA 0.615 5.165 4.550 -0.000 0.000 0.347 81 Y C 0.364 176.015 175.900 -0.414 0.000 1.000 81 Y CA -1.241 56.572 58.100 -0.477 0.000 1.051 81 Y CB 1.787 39.744 38.460 -0.838 0.000 1.259 81 Y HN 0.435 nan 8.280 nan 0.000 0.468 82 R N 1.491 121.918 120.500 -0.121 0.000 2.534 82 R HA 0.781 5.122 4.340 0.000 0.000 0.301 82 R C -2.167 174.073 176.300 -0.100 0.000 0.961 82 R CA -0.641 55.391 56.100 -0.114 0.000 0.871 82 R CB 1.402 31.648 30.300 -0.090 0.000 1.170 82 R HN 0.574 nan 8.270 nan 0.000 0.446 83 V N 4.157 123.930 119.914 -0.235 0.000 2.435 83 V HA 0.313 4.433 4.120 0.000 0.000 0.290 83 V C -0.452 175.570 176.094 -0.120 0.000 1.030 83 V CA -0.486 61.690 62.300 -0.207 0.000 0.881 83 V CB 1.676 33.194 31.823 -0.509 0.000 0.983 83 V HN 0.793 nan 8.190 nan 0.000 0.445 84 D N 5.201 125.605 120.400 0.006 0.000 2.391 84 D HA 0.428 5.069 4.640 0.000 0.000 0.245 84 D C -0.951 175.424 176.300 0.126 0.000 1.069 84 D CA -0.151 53.840 54.000 -0.015 0.000 0.831 84 D CB 2.104 42.881 40.800 -0.039 0.000 1.204 84 D HN 0.655 nan 8.370 nan 0.000 0.503 85 W N 1.352 122.708 121.300 0.095 0.000 2.962 85 W HA 0.632 5.292 4.660 0.000 0.000 0.341 85 W C -1.073 175.526 176.519 0.133 0.000 1.155 85 W CA -0.988 56.448 57.345 0.152 0.000 1.165 85 W CB 1.255 30.884 29.460 0.282 0.000 1.435 85 W HN 0.133 nan 8.180 nan 0.000 0.546 86 R N 1.494 122.230 120.500 0.393 0.000 2.532 86 R HA 0.683 5.023 4.340 0.000 0.000 0.297 86 R C -0.918 175.579 176.300 0.329 0.000 0.984 86 R CA -0.629 55.614 56.100 0.237 0.000 0.884 86 R CB 2.254 32.619 30.300 0.109 0.000 1.182 86 R HN 0.614 nan 8.270 nan 0.000 0.442 87 A N 2.228 125.242 122.820 0.323 0.000 2.386 87 A HA 0.776 5.096 4.320 0.000 0.000 0.311 87 A C -1.280 176.338 177.584 0.056 0.000 1.068 87 A CA -0.763 51.297 52.037 0.038 0.000 0.743 87 A CB 2.079 20.885 19.000 -0.324 0.000 1.258 87 A HN 0.427 nan 8.150 nan 0.000 0.429 88 V N 1.612 121.528 119.914 0.003 0.000 3.049 88 V HA 0.813 4.934 4.120 0.000 0.000 0.309 88 V C -0.097 175.997 176.094 0.001 0.000 1.148 88 V CA 0.239 62.560 62.300 0.036 0.000 0.990 88 V CB 2.579 34.435 31.823 0.055 0.000 1.039 88 V HN 1.630 nan 8.190 nan 0.000 0.430 89 S N 2.265 117.956 115.700 -0.013 0.000 2.689 89 S HA 0.435 4.906 4.470 0.000 0.000 0.306 89 S C 1.193 175.762 174.600 -0.051 0.000 1.104 89 S CA 0.147 58.330 58.200 -0.028 0.000 0.973 89 S CB 1.576 64.751 63.200 -0.041 0.000 1.121 89 S HN 1.630 nan 8.310 nan 0.000 0.523 90 S N -0.236 115.442 115.700 -0.036 0.000 2.469 90 S HA -0.081 4.389 4.470 0.000 0.000 0.238 90 S C 0.430 174.967 174.600 -0.104 0.000 0.998 90 S CA 1.115 59.282 58.200 -0.054 0.000 0.957 90 S CB -0.552 62.638 63.200 -0.018 0.000 0.764 90 S HN 0.758 nan 8.310 nan 0.000 0.514 91 D N 1.510 121.844 120.400 -0.110 0.000 2.440 91 D HA 0.206 4.846 4.640 0.000 0.000 0.216 91 D C 0.468 176.663 176.300 -0.175 0.000 1.150 91 D CA 0.420 54.341 54.000 -0.131 0.000 0.832 91 D CB 1.055 41.797 40.800 -0.097 0.000 0.992 91 D HN 0.660 nan 8.370 nan 0.000 0.502 92 T N -3.069 111.365 114.554 -0.200 0.000 2.831 92 T HA 0.387 4.737 4.350 0.000 0.000 0.287 92 T C -0.267 174.275 174.700 -0.262 0.000 1.070 92 T CA -0.770 61.218 62.100 -0.186 0.000 1.010 92 T CB 2.700 71.485 68.868 -0.139 0.000 1.264 92 T HN -0.121 nan 8.240 nan 0.000 0.532 93 H N 0.371 119.478 119.070 0.062 0.000 2.567 93 H HA 0.482 5.038 4.556 0.000 0.000 0.345 93 H C -2.546 172.837 175.328 0.092 0.000 1.169 93 H CA -1.713 54.362 56.048 0.046 0.000 1.227 93 H CB 1.579 31.362 29.762 0.035 0.000 1.607 93 H HN 0.397 nan 8.280 nan 0.000 0.534 94 P HA -0.041 nan 4.420 nan 0.000 0.265 94 P C -0.493 176.868 177.300 0.101 0.000 1.193 94 P CA 0.086 63.264 63.100 0.130 0.000 0.765 94 P CB 0.262 32.022 31.700 0.100 0.000 0.823 95 I N -0.223 120.410 120.570 0.106 0.000 2.797 95 I HA 0.830 5.000 4.170 0.000 0.000 0.307 95 I C 0.175 176.267 176.117 -0.041 0.000 1.033 95 I CA -1.014 60.304 61.300 0.029 0.000 1.071 95 I CB 1.441 39.465 38.000 0.039 0.000 1.255 95 I HN 0.318 nan 8.210 nan 0.000 0.445 96 T N -0.019 114.379 114.554 -0.261 0.000 2.901 96 T HA 0.992 5.343 4.350 0.000 0.000 0.293 96 T C -0.264 173.798 174.700 -1.063 0.000 1.084 96 T CA -0.369 61.344 62.100 -0.646 0.000 1.008 96 T CB 1.556 70.197 68.868 -0.379 0.000 1.170 96 T HN 1.407 nan 8.240 nan 0.000 0.509 97 G N 0.603 108.379 108.800 -1.706 0.000 2.608 97 G HA2 0.671 4.631 3.960 0.000 0.000 0.291 97 G HA3 0.671 4.631 3.960 0.000 0.000 0.291 97 G C -2.030 172.383 174.900 -0.812 0.000 1.425 97 G CA -0.981 43.447 45.100 -1.120 0.000 0.787 97 G HN 1.219 nan 8.290 nan 0.000 0.484 98 N N -1.794 116.848 118.700 -0.098 0.000 2.710 98 N HA 0.623 5.363 4.740 0.000 0.000 0.257 98 N C -1.550 174.137 175.510 0.296 0.000 1.327 98 N CA -0.755 52.325 53.050 0.049 0.000 0.861 98 N CB 2.531 40.979 38.487 -0.065 0.000 1.532 98 N HN 1.054 nan 8.380 nan 0.000 0.499 99 Y N -2.309 118.115 120.300 0.207 0.000 2.689 99 Y HA 0.734 5.284 4.550 0.001 0.000 0.333 99 Y C -1.150 174.859 175.900 0.182 0.000 1.208 99 Y CA -0.932 57.281 58.100 0.187 0.000 1.055 99 Y CB 0.922 39.511 38.460 0.216 0.000 1.304 99 Y HN 0.775 nan 8.280 nan 0.000 0.455 100 T N -0.173 114.583 114.554 0.336 0.000 2.930 100 T HA 0.865 5.216 4.350 0.000 0.000 0.290 100 T C -1.109 173.848 174.700 0.428 0.000 1.052 100 T CA -0.642 61.583 62.100 0.209 0.000 1.017 100 T CB 2.231 71.146 68.868 0.078 0.000 1.137 100 T HN 1.213 nan 8.240 nan 0.000 0.511 101 F N -2.034 118.042 119.950 0.210 0.000 2.686 101 F HA 0.798 5.325 4.527 0.000 0.000 0.311 101 F C -1.168 174.747 175.800 0.192 0.000 1.128 101 F CA -1.072 57.043 58.000 0.193 0.000 0.946 101 F CB 1.213 40.330 39.000 0.195 0.000 1.336 101 F HN 0.632 nan 8.300 nan 0.000 0.457 102 T N 1.777 116.531 114.554 0.333 0.000 2.829 102 T HA 0.631 4.981 4.350 0.000 0.000 0.280 102 T C -1.114 173.778 174.700 0.320 0.000 0.999 102 T CA -0.630 61.601 62.100 0.219 0.000 0.983 102 T CB 1.915 70.869 68.868 0.144 0.000 0.968 102 T HN 0.590 nan 8.240 nan 0.000 0.446 103 V N 4.273 124.358 119.914 0.287 0.000 2.394 103 V HA 0.341 4.461 4.120 0.000 0.000 0.282 103 V C 0.543 176.738 176.094 0.168 0.000 1.031 103 V CA -0.791 61.657 62.300 0.247 0.000 0.881 103 V CB 1.332 33.306 31.823 0.251 0.000 0.982 103 V HN 0.755 nan 8.190 nan 0.000 0.451 104 K N 0.000 120.475 120.400 0.125 0.000 2.780 104 K HA 0.000 4.320 4.320 0.000 0.000 0.191 104 K CA 0.000 56.340 56.287 0.088 0.000 0.838 104 K CB 0.000 32.541 32.500 0.068 0.000 1.064 104 K HN 0.000 nan 8.250 nan 0.000 0.543