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 3h3p_1_M DATA FIRST_RESID 1 DATA SEQUENCE EIVLTQSPGT QSLSPGERAT LScRASQSVG NNKLAWYQQR PGQAPRLLIY DATA SEQUENCE GASSRPSGVA DRFSGSGSGT DFTLTISRLE PEDFAVYYcQ QYGQSLSTFG DATA SEQUENCE QGTKVEVKLV P 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.602 176.600 0.003 0.000 1.382 1 E CA 0.000 56.401 56.400 0.001 0.000 0.976 1 E CB 0.000 29.703 29.700 0.005 0.000 0.812 2 I N 4.461 125.029 120.570 -0.003 0.000 2.301 2 I HA 0.194 4.365 4.170 0.001 0.000 0.292 2 I C -0.102 176.018 176.117 0.005 0.000 1.046 2 I CA -0.708 60.591 61.300 -0.001 0.000 1.282 2 I CB 1.228 39.219 38.000 -0.014 0.000 1.409 2 I HN 0.308 nan 8.210 nan 0.000 0.484 3 V N 7.999 127.923 119.914 0.017 0.000 2.455 3 V HA 0.180 4.301 4.120 0.001 0.000 0.273 3 V C 0.353 176.466 176.094 0.032 0.000 1.045 3 V CA -0.286 62.031 62.300 0.028 0.000 0.976 3 V CB 0.712 32.555 31.823 0.032 0.000 0.993 3 V HN 0.464 nan 8.190 nan 0.000 0.475 4 L N 5.018 126.262 121.223 0.036 0.000 2.282 4 L HA 0.487 4.827 4.340 0.001 0.000 0.288 4 L C 0.184 177.094 176.870 0.068 0.000 1.033 4 L CA -0.060 54.803 54.840 0.040 0.000 0.807 4 L CB 1.588 43.652 42.059 0.008 0.000 1.209 4 L HN 0.581 nan 8.230 nan 0.000 0.423 5 T N 3.065 117.664 114.554 0.075 0.000 2.809 5 T HA 0.317 4.668 4.350 0.001 0.000 0.296 5 T C -0.272 174.492 174.700 0.106 0.000 1.015 5 T CA -0.537 61.614 62.100 0.086 0.000 0.954 5 T CB 1.275 70.186 68.868 0.072 0.000 0.950 5 T HN 0.479 nan 8.240 nan 0.000 0.450 6 Q N 1.929 121.802 119.800 0.122 0.000 2.235 6 Q HA 0.658 4.999 4.340 0.001 0.000 0.250 6 Q C -0.091 175.986 176.000 0.128 0.000 0.909 6 Q CA -0.688 55.207 55.803 0.154 0.000 0.910 6 Q CB 1.414 30.261 28.738 0.182 0.000 1.223 6 Q HN 0.774 nan 8.270 nan 0.000 0.432 7 S N 1.034 116.815 115.700 0.135 0.000 2.564 7 S HA 0.707 5.178 4.470 0.001 0.000 0.274 7 S C -2.754 171.898 174.600 0.087 0.000 1.124 7 S CA -1.424 56.834 58.200 0.097 0.000 0.869 7 S CB 2.052 65.299 63.200 0.079 0.000 1.105 7 S HN 0.329 nan 8.310 nan 0.000 0.472 8 P HA 0.301 nan 4.420 nan 0.000 0.286 8 P C 1.070 178.406 177.300 0.059 0.000 1.293 8 P CA -0.167 62.965 63.100 0.053 0.000 0.770 8 P CB 0.034 31.756 31.700 0.037 0.000 1.206 9 G N -0.593 108.238 108.800 0.052 0.000 2.424 9 G HA2 -0.030 3.931 3.960 0.001 0.000 0.214 9 G HA3 -0.030 3.931 3.960 0.001 0.000 0.214 9 G C 0.320 175.250 174.900 0.050 0.000 1.202 9 G CA 0.921 46.052 45.100 0.052 0.000 0.793 9 G HN 0.536 nan 8.290 nan 0.000 0.534 10 T N -0.751 113.831 114.554 0.047 0.000 2.949 10 T HA 0.666 5.017 4.350 0.001 0.000 0.287 10 T C -0.875 173.855 174.700 0.049 0.000 1.034 10 T CA -0.337 61.793 62.100 0.051 0.000 1.018 10 T CB 2.218 71.114 68.868 0.046 0.000 1.135 10 T HN 0.190 nan 8.240 nan 0.000 0.532 11 Q N 0.361 120.197 119.800 0.061 0.000 2.313 11 Q HA 0.436 4.777 4.340 0.001 0.000 0.260 11 Q C -1.861 174.192 176.000 0.088 0.000 0.972 11 Q CA -0.362 55.474 55.803 0.055 0.000 0.886 11 Q CB 1.645 30.401 28.738 0.030 0.000 1.373 11 Q HN 0.633 nan 8.270 nan 0.000 0.416 12 S N 4.024 119.770 115.700 0.075 0.000 2.530 12 S HA 0.710 5.180 4.470 0.001 0.000 0.322 12 S C -0.919 173.741 174.600 0.100 0.000 1.085 12 S CA -0.413 57.843 58.200 0.093 0.000 1.096 12 S CB 0.468 63.699 63.200 0.051 0.000 0.988 12 S HN 0.465 nan 8.310 nan 0.000 0.466 13 L N 1.256 122.587 121.223 0.180 0.000 2.403 13 L HA 0.635 4.975 4.340 0.001 0.000 0.253 13 L C -0.274 176.744 176.870 0.246 0.000 1.045 13 L CA -0.900 54.040 54.840 0.167 0.000 0.845 13 L CB 2.200 44.331 42.059 0.121 0.000 1.447 13 L HN 0.427 nan 8.230 nan 0.000 0.411 14 S N -0.132 115.674 115.700 0.176 0.000 2.638 14 S HA 0.570 5.041 4.470 0.001 0.000 0.298 14 S C -2.577 172.166 174.600 0.238 0.000 1.111 14 S CA -1.188 57.126 58.200 0.190 0.000 1.027 14 S CB 1.624 64.872 63.200 0.080 0.000 1.064 14 S HN 0.316 nan 8.310 nan 0.000 0.525 15 P HA 0.203 nan 4.420 nan 0.000 0.265 15 P C 0.944 178.281 177.300 0.062 0.000 1.187 15 P CA 1.061 64.261 63.100 0.167 0.000 0.766 15 P CB 0.180 31.979 31.700 0.165 0.000 0.820 16 G N 1.145 109.948 108.800 0.006 0.000 2.284 16 G HA2 -0.224 3.736 3.960 0.001 0.000 0.230 16 G HA3 -0.224 3.736 3.960 0.001 0.000 0.230 16 G C 0.207 175.086 174.900 -0.036 0.000 1.021 16 G CA -0.217 44.872 45.100 -0.018 0.000 0.619 16 G HN 0.552 nan 8.290 nan 0.000 0.510 17 E N 0.475 120.660 120.200 -0.026 0.000 2.345 17 E HA 0.499 4.849 4.350 0.001 0.000 0.259 17 E C 0.513 177.062 176.600 -0.085 0.000 1.117 17 E CA -0.705 55.672 56.400 -0.039 0.000 0.913 17 E CB 0.659 30.354 29.700 -0.009 0.000 1.057 17 E HN 0.350 nan 8.360 nan 0.000 0.432 18 R N 1.019 121.466 120.500 -0.088 0.000 2.338 18 R HA 0.533 4.873 4.340 0.001 0.000 0.317 18 R C -1.519 174.705 176.300 -0.127 0.000 0.968 18 R CA -0.403 55.623 56.100 -0.123 0.000 0.849 18 R CB 1.236 31.473 30.300 -0.106 0.000 1.128 18 R HN 0.459 nan 8.270 nan 0.000 0.448 19 A N 3.022 125.735 122.820 -0.178 0.000 2.317 19 A HA 0.526 4.846 4.320 0.001 0.000 0.327 19 A C -0.799 176.665 177.584 -0.200 0.000 1.178 19 A CA -0.525 51.401 52.037 -0.185 0.000 0.817 19 A CB 1.660 20.514 19.000 -0.243 0.000 1.189 19 A HN 0.711 nan 8.150 nan 0.000 0.489 20 T N 3.380 117.839 114.554 -0.158 0.000 2.892 20 T HA 0.483 4.834 4.350 0.001 0.000 0.311 20 T C -0.841 173.782 174.700 -0.129 0.000 1.033 20 T CA -0.179 61.834 62.100 -0.145 0.000 0.991 20 T CB 0.115 68.929 68.868 -0.090 0.000 0.981 20 T HN 0.357 nan 8.240 nan 0.000 0.457 21 L N 2.784 123.892 121.223 -0.192 0.000 2.322 21 L HA 0.658 4.999 4.340 0.001 0.000 0.279 21 L C 0.463 177.352 176.870 0.031 0.000 1.036 21 L CA -0.336 54.434 54.840 -0.117 0.000 0.807 21 L CB 1.559 43.464 42.059 -0.258 0.000 1.226 21 L HN 0.518 nan 8.230 nan 0.000 0.433 22 S N 0.548 116.358 115.700 0.183 0.000 2.482 22 S HA 0.572 5.042 4.470 0.001 0.000 0.303 22 S C -0.908 173.937 174.600 0.408 0.000 1.091 22 S CA -0.612 57.758 58.200 0.284 0.000 1.057 22 S CB 1.736 65.033 63.200 0.162 0.000 1.031 22 S HN 0.690 nan 8.310 nan 0.000 0.485 23 c N 3.601 122.474 118.600 0.456 0.000 2.340 23 c HA 0.755 5.325 4.570 0.001 0.000 0.323 23 c C -0.269 173.968 174.090 0.245 0.000 1.260 23 c CA -0.622 55.864 56.329 0.262 0.000 1.464 23 c CB 0.155 42.653 42.510 -0.020 0.000 2.156 23 c HN 1.021 nan 8.230 nan 0.000 0.476 24 R N 4.491 125.092 120.500 0.167 0.000 2.343 24 R HA 0.719 5.060 4.340 0.001 0.000 0.320 24 R C -0.371 175.998 176.300 0.115 0.000 0.956 24 R CA 0.032 56.218 56.100 0.144 0.000 0.836 24 R CB 1.157 31.518 30.300 0.101 0.000 1.151 24 R HN 0.900 nan 8.270 nan 0.000 0.450 25 A N 2.833 125.734 122.820 0.135 0.000 2.309 25 A HA 0.303 4.623 4.320 0.001 0.000 0.298 25 A C 0.906 178.528 177.584 0.064 0.000 1.165 25 A CA -0.129 51.964 52.037 0.092 0.000 0.821 25 A CB 0.889 19.960 19.000 0.119 0.000 1.102 25 A HN 1.024 nan 8.150 nan 0.000 0.500 26 S N 1.368 117.095 115.700 0.044 0.000 2.428 26 S HA -0.042 4.428 4.470 0.001 0.000 0.230 26 S C 0.669 175.285 174.600 0.028 0.000 1.014 26 S CA 1.074 59.294 58.200 0.034 0.000 0.957 26 S CB -0.418 62.799 63.200 0.027 0.000 0.784 26 S HN 0.901 nan 8.310 nan 0.000 0.499 27 Q N 0.003 119.820 119.800 0.028 0.000 2.544 27 Q HA 0.666 5.006 4.340 0.001 0.000 0.291 27 Q C -0.806 175.216 176.000 0.036 0.000 1.068 27 Q CA -0.974 54.844 55.803 0.024 0.000 0.785 27 Q CB 1.288 30.035 28.738 0.014 0.000 1.481 27 Q HN 0.031 nan 8.270 nan 0.000 0.430 28 S N 0.119 115.838 115.700 0.032 0.000 2.572 28 S HA 0.246 4.716 4.470 0.001 0.000 0.279 28 S C -0.201 174.426 174.600 0.046 0.000 1.341 28 S CA -0.495 57.734 58.200 0.048 0.000 1.043 28 S CB 0.417 63.634 63.200 0.027 0.000 0.887 28 S HN 0.396 nan 8.310 nan 0.000 0.516 29 V N 4.152 124.116 119.914 0.083 0.000 2.407 29 V HA 0.472 4.593 4.120 0.001 0.000 0.278 29 V C 1.209 177.300 176.094 -0.005 0.000 1.037 29 V CA -0.552 61.761 62.300 0.022 0.000 0.900 29 V CB 0.838 32.660 31.823 -0.003 0.000 0.983 29 V HN 1.030 nan 8.190 nan 0.000 0.459 30 G N 3.637 112.405 108.800 -0.053 0.000 2.299 30 G HA2 0.200 4.161 3.960 0.001 0.000 0.256 30 G HA3 0.200 4.161 3.960 0.001 0.000 0.256 30 G C 0.530 175.378 174.900 -0.087 0.000 1.259 30 G CA -0.021 45.044 45.100 -0.058 0.000 0.943 30 G HN 0.913 nan 8.290 nan 0.000 0.479 31 N N 1.246 119.919 118.700 -0.045 0.000 2.741 31 N HA -0.198 4.542 4.740 0.001 0.000 0.250 31 N C 0.550 176.030 175.510 -0.050 0.000 1.115 31 N CA 1.116 54.140 53.050 -0.044 0.000 0.724 31 N CB -1.063 37.389 38.487 -0.059 0.000 1.090 31 N HN 0.768 nan 8.380 nan 0.000 0.558 32 N N -0.785 117.910 118.700 -0.009 0.000 2.721 32 N HA -0.182 4.559 4.740 0.001 0.000 0.249 32 N C -0.746 174.674 175.510 -0.149 0.000 1.072 32 N CA 0.979 54.056 53.050 0.045 0.000 0.710 32 N CB -0.493 38.075 38.487 0.134 0.000 0.993 32 N HN 0.402 nan 8.380 nan 0.000 0.547 33 K N 0.564 120.751 120.400 -0.355 0.000 2.111 33 K HA 0.215 4.535 4.320 0.001 0.000 0.249 33 K C 0.094 176.181 176.600 -0.856 0.000 1.157 33 K CA -0.123 55.662 56.287 -0.835 0.000 1.048 33 K CB 0.118 31.924 32.500 -1.157 0.000 1.498 33 K HN 0.340 nan 8.250 nan 0.000 0.344 34 L N 0.934 121.890 121.223 -0.445 0.000 2.441 34 L HA 0.509 4.850 4.340 0.001 0.000 0.270 34 L C -1.191 175.586 176.870 -0.155 0.000 0.973 34 L CA -0.368 54.224 54.840 -0.413 0.000 0.842 34 L CB 1.637 43.085 42.059 -1.018 0.000 1.239 34 L HN 0.434 nan 8.230 nan 0.000 0.406 35 A N 3.905 126.692 122.820 -0.055 0.000 2.337 35 A HA 0.812 5.132 4.320 0.001 0.000 0.331 35 A C -1.893 175.503 177.584 -0.314 0.000 1.137 35 A CA -0.462 51.512 52.037 -0.105 0.000 0.807 35 A CB 0.763 19.681 19.000 -0.137 0.000 1.250 35 A HN 0.768 nan 8.150 nan 0.000 0.468 36 W N -0.116 121.048 121.300 -0.226 0.000 2.702 36 W HA 0.656 5.316 4.660 0.000 0.000 0.331 36 W C -1.191 175.152 176.519 -0.293 0.000 1.049 36 W CA 0.052 57.341 57.345 -0.094 0.000 1.230 36 W CB 1.582 31.057 29.460 0.025 0.000 1.408 36 W HN 0.616 nan 8.180 nan 0.000 0.492 37 Y N 0.964 121.536 120.300 0.453 0.000 2.536 37 Y HA 0.406 4.956 4.550 0.000 0.000 0.347 37 Y C -0.112 175.895 175.900 0.178 0.000 1.000 37 Y CA -1.352 56.909 58.100 0.269 0.000 1.051 37 Y CB 2.199 40.816 38.460 0.262 0.000 1.259 37 Y HN 0.295 nan 8.280 nan 0.000 0.468 38 Q N 2.173 122.048 119.800 0.124 0.000 2.342 38 Q HA 0.454 4.795 4.340 0.001 0.000 0.267 38 Q C -1.589 174.354 176.000 -0.095 0.000 1.038 38 Q CA -0.896 54.756 55.803 -0.252 0.000 0.832 38 Q CB 2.062 30.569 28.738 -0.385 0.000 1.323 38 Q HN 0.790 nan 8.270 nan 0.000 0.448 39 Q N 3.587 123.301 119.800 -0.144 0.000 2.295 39 Q HA 0.357 4.697 4.340 0.001 0.000 0.259 39 Q C -1.358 174.612 176.000 -0.050 0.000 0.966 39 Q CA -0.499 55.288 55.803 -0.025 0.000 0.763 39 Q CB 1.390 30.192 28.738 0.107 0.000 1.283 39 Q HN 0.640 nan 8.270 nan 0.000 0.445 40 R N 3.051 123.532 120.500 -0.032 0.000 2.560 40 R HA 0.434 4.774 4.340 0.001 0.000 0.270 40 R C -2.314 173.993 176.300 0.012 0.000 1.074 40 R CA -1.796 54.303 56.100 -0.002 0.000 1.140 40 R CB 0.069 30.376 30.300 0.011 0.000 1.073 40 R HN 0.435 nan 8.270 nan 0.000 0.527 41 P HA -0.054 nan 4.420 nan 0.000 0.264 41 P C 0.476 177.783 177.300 0.011 0.000 1.183 41 P CA 0.955 64.067 63.100 0.020 0.000 0.763 41 P CB 0.421 32.135 31.700 0.024 0.000 0.807 42 G N 1.358 110.161 108.800 0.005 0.000 2.175 42 G HA2 -0.283 3.677 3.960 0.001 0.000 0.265 42 G HA3 -0.283 3.677 3.960 0.001 0.000 0.265 42 G C 0.080 174.975 174.900 -0.009 0.000 0.979 42 G CA 0.072 45.170 45.100 -0.003 0.000 0.663 42 G HN 0.599 nan 8.290 nan 0.000 0.533 43 Q N -0.665 119.129 119.800 -0.009 0.000 2.359 43 Q HA 0.729 5.070 4.340 0.001 0.000 0.275 43 Q C 0.258 176.243 176.000 -0.025 0.000 1.082 43 Q CA -0.394 55.401 55.803 -0.013 0.000 0.849 43 Q CB 1.910 30.645 28.738 -0.006 0.000 1.377 43 Q HN 0.637 nan 8.270 nan 0.000 0.452 44 A N 1.858 124.661 122.820 -0.030 0.000 2.371 44 A HA 0.495 4.815 4.320 0.001 0.000 0.257 44 A C -2.233 175.331 177.584 -0.035 0.000 1.089 44 A CA -1.043 50.966 52.037 -0.047 0.000 0.794 44 A CB -0.380 18.594 19.000 -0.044 0.000 1.029 44 A HN 0.380 nan 8.150 nan 0.000 0.488 45 P HA 0.282 nan 4.420 nan 0.000 0.269 45 P C -0.400 176.938 177.300 0.063 0.000 1.217 45 P CA -0.053 63.045 63.100 -0.004 0.000 0.783 45 P CB 0.406 32.043 31.700 -0.105 0.000 0.898 46 R N 1.672 122.251 120.500 0.132 0.000 2.628 46 R HA 0.508 4.848 4.340 0.001 0.000 0.288 46 R C -1.376 175.028 176.300 0.173 0.000 0.980 46 R CA -1.037 55.133 56.100 0.117 0.000 0.891 46 R CB 0.874 31.186 30.300 0.019 0.000 1.188 46 R HN 0.329 nan 8.270 nan 0.000 0.450 47 L N 5.733 127.036 121.223 0.133 0.000 2.319 47 L HA 0.242 4.583 4.340 0.001 0.000 0.280 47 L C -0.195 176.625 176.870 -0.082 0.000 1.099 47 L CA 0.326 55.151 54.840 -0.026 0.000 0.828 47 L CB 0.967 43.023 42.059 -0.005 0.000 1.150 47 L HN 0.849 nan 8.230 nan 0.000 0.442 48 L N 5.066 126.208 121.223 -0.136 0.000 2.347 48 L HA 0.303 4.643 4.340 0.001 0.000 0.196 48 L C 0.057 176.904 176.870 -0.038 0.000 1.072 48 L CA 0.080 54.823 54.840 -0.162 0.000 0.817 48 L CB 0.073 41.965 42.059 -0.280 0.000 1.029 48 L HN 0.438 nan 8.230 nan 0.000 0.478 49 I N -0.793 119.794 120.570 0.029 0.000 2.730 49 I HA 0.340 4.511 4.170 0.001 0.000 0.298 49 I C -1.063 175.121 176.117 0.112 0.000 1.089 49 I CA -0.704 60.640 61.300 0.073 0.000 1.041 49 I CB 2.066 40.176 38.000 0.184 0.000 1.235 49 I HN 0.031 nan 8.210 nan 0.000 0.423 50 Y N 0.311 120.643 120.300 0.054 0.000 2.615 50 Y HA 0.693 5.244 4.550 0.001 0.000 0.341 50 Y C 0.626 176.594 175.900 0.114 0.000 1.089 50 Y CA -1.185 56.958 58.100 0.071 0.000 1.049 50 Y CB 1.173 39.656 38.460 0.039 0.000 1.296 50 Y HN 0.768 nan 8.280 nan 0.000 0.470 51 G N 0.836 109.845 108.800 0.348 0.000 2.341 51 G HA2 0.061 4.022 3.960 0.001 0.000 0.292 51 G HA3 0.061 4.022 3.960 0.001 0.000 0.292 51 G C 0.954 175.885 174.900 0.051 0.000 1.021 51 G CA 1.822 47.016 45.100 0.157 0.000 0.905 51 G HN 2.414 nan 8.290 nan 0.000 0.508 52 A N -2.683 120.178 122.820 0.068 0.000 2.079 52 A HA -0.148 4.173 4.320 0.001 0.000 0.230 52 A C 2.354 180.039 177.584 0.168 0.000 0.537 52 A CA 3.059 55.198 52.037 0.171 0.000 1.134 52 A CB -1.788 17.376 19.000 0.273 0.000 1.423 52 A HN 2.382 nan 8.150 nan 0.000 0.706 53 S N -1.932 113.793 115.700 0.041 0.000 2.628 53 S HA 0.528 4.998 4.470 0.001 0.000 0.246 53 S C 0.623 175.158 174.600 -0.110 0.000 1.062 53 S CA 1.095 59.297 58.200 0.004 0.000 1.028 53 S CB 0.010 63.221 63.200 0.017 0.000 0.985 53 S HN 1.161 nan 8.310 nan 0.000 0.551 54 S N 2.067 117.598 115.700 -0.282 0.000 2.568 54 S HA 0.371 4.842 4.470 0.001 0.000 0.282 54 S C -0.052 174.280 174.600 -0.447 0.000 1.338 54 S CA -0.225 57.681 58.200 -0.491 0.000 1.045 54 S CB 0.463 63.029 63.200 -1.057 0.000 0.873 54 S HN 0.520 nan 8.310 nan 0.000 0.516 55 R N 2.562 122.918 120.500 -0.241 0.000 2.476 55 R HA 0.405 4.745 4.340 0.001 0.000 0.305 55 R C -2.848 173.484 176.300 0.054 0.000 0.965 55 R CA -1.924 54.137 56.100 -0.065 0.000 0.867 55 R CB 0.945 31.244 30.300 -0.001 0.000 1.176 55 R HN 0.350 nan 8.270 nan 0.000 0.447 56 P HA -0.019 nan 4.420 nan 0.000 0.269 56 P C -0.588 176.775 177.300 0.106 0.000 1.209 56 P CA -0.192 63.028 63.100 0.200 0.000 0.776 56 P CB 1.076 32.880 31.700 0.173 0.000 0.876 57 S N 1.644 117.399 115.700 0.093 0.000 2.560 57 S HA 0.340 4.810 4.470 0.001 0.000 0.284 57 S C 1.358 175.990 174.600 0.053 0.000 1.327 57 S CA 0.750 58.988 58.200 0.064 0.000 1.055 57 S CB -0.971 62.262 63.200 0.054 0.000 0.868 57 S HN 0.955 nan 8.310 nan 0.000 0.506 58 G N 2.170 110.999 108.800 0.049 0.000 2.143 58 G HA2 -0.195 3.766 3.960 0.001 0.000 0.249 58 G HA3 -0.195 3.766 3.960 0.001 0.000 0.249 58 G C -0.068 174.861 174.900 0.049 0.000 0.981 58 G CA 0.117 45.244 45.100 0.044 0.000 0.665 58 G HN 1.143 nan 8.290 nan 0.000 0.528 59 V N 1.128 121.077 119.914 0.058 0.000 2.384 59 V HA 0.768 4.889 4.120 0.001 0.000 0.287 59 V C 0.973 177.145 176.094 0.131 0.000 1.020 59 V CA -0.453 61.887 62.300 0.067 0.000 0.850 59 V CB 1.228 33.064 31.823 0.023 0.000 0.987 59 V HN 1.101 nan 8.190 nan 0.000 0.436 60 A N 3.163 126.101 122.820 0.198 0.000 2.475 60 A HA 0.072 4.393 4.320 0.001 0.000 0.239 60 A C 1.302 178.995 177.584 0.182 0.000 1.087 60 A CA 0.164 52.310 52.037 0.181 0.000 0.779 60 A CB 0.020 19.128 19.000 0.181 0.000 1.036 60 A HN 0.874 nan 8.150 nan 0.000 0.506 61 D N -0.118 120.328 120.400 0.077 0.000 2.269 61 D HA -0.122 4.518 4.640 0.001 0.000 0.208 61 D C 2.116 178.409 176.300 -0.013 0.000 0.963 61 D CA 1.274 55.295 54.000 0.036 0.000 0.864 61 D CB -0.005 40.799 40.800 0.006 0.000 0.936 61 D HN 0.712 nan 8.370 nan 0.000 0.505 62 R N -0.479 119.961 120.500 -0.100 0.000 2.189 62 R HA -0.052 4.289 4.340 0.001 0.000 0.223 62 R C 0.430 176.521 176.300 -0.349 0.000 1.092 62 R CA 0.326 56.269 56.100 -0.261 0.000 0.989 62 R CB -0.670 29.398 30.300 -0.385 0.000 0.876 62 R HN 0.027 nan 8.270 nan 0.000 0.457 63 F N 2.674 122.585 119.950 -0.066 0.000 2.444 63 F HA 0.185 4.713 4.527 0.001 0.000 0.360 63 F C 0.565 176.313 175.800 -0.085 0.000 1.106 63 F CA -0.302 57.645 58.000 -0.089 0.000 1.170 63 F CB 1.157 40.127 39.000 -0.050 0.000 1.113 63 F HN 0.074 nan 8.300 nan 0.000 0.521 64 S N 2.298 118.013 115.700 0.025 0.000 2.548 64 S HA 0.931 5.401 4.470 0.001 0.000 0.286 64 S C -0.533 174.045 174.600 -0.037 0.000 1.098 64 S CA -0.693 57.507 58.200 0.000 0.000 0.930 64 S CB 1.912 65.097 63.200 -0.024 0.000 1.070 64 S HN 0.816 nan 8.310 nan 0.000 0.480 65 G N 0.500 109.303 108.800 0.005 0.000 2.498 65 G HA2 0.756 4.716 3.960 0.001 0.000 0.312 65 G HA3 0.756 4.716 3.960 0.001 0.000 0.312 65 G C -0.660 174.304 174.900 0.106 0.000 1.230 65 G CA -0.421 44.711 45.100 0.054 0.000 0.968 65 G HN 1.635 nan 8.290 nan 0.000 0.481 66 S N -0.958 114.845 115.700 0.171 0.000 2.656 66 S HA 0.952 5.422 4.470 0.001 0.000 0.273 66 S C 0.062 174.768 174.600 0.178 0.000 1.168 66 S CA 0.353 58.636 58.200 0.138 0.000 0.817 66 S CB 1.542 64.773 63.200 0.051 0.000 1.146 66 S HN 2.693 nan 8.310 nan 0.000 0.475 67 G N 0.020 108.843 108.800 0.038 0.000 2.422 67 G HA2 0.421 4.382 3.960 0.001 0.000 0.607 67 G HA3 0.421 4.382 3.960 0.001 0.000 0.607 67 G C -0.448 174.254 174.900 -0.330 0.000 1.270 67 G CA 0.088 45.082 45.100 -0.178 0.000 0.992 67 G HN 2.100 nan 8.290 nan 0.000 0.499 68 S N -1.689 113.568 115.700 -0.739 0.000 2.597 68 S HA 0.740 5.210 4.470 0.001 0.000 0.274 68 S C 0.964 175.240 174.600 -0.540 0.000 1.132 68 S CA 1.293 59.187 58.200 -0.511 0.000 0.835 68 S CB 0.846 63.935 63.200 -0.184 0.000 1.092 68 S HN 3.075 nan 8.310 nan 0.000 0.457 69 G N 2.420 111.106 108.800 -0.189 0.000 2.595 69 G HA2 -0.346 3.615 3.960 0.001 0.000 0.297 69 G HA3 -0.346 3.615 3.960 0.001 0.000 0.297 69 G C 1.001 175.912 174.900 0.018 0.000 1.181 69 G CA 1.456 46.519 45.100 -0.062 0.000 0.963 69 G HN 2.065 nan 8.290 nan 0.000 0.541 70 T N -2.076 112.452 114.554 -0.043 0.000 3.040 70 T HA 0.478 4.829 4.350 0.001 0.000 0.250 70 T C 0.332 175.056 174.700 0.040 0.000 1.058 70 T CA 1.324 63.456 62.100 0.055 0.000 0.988 70 T CB 0.375 69.260 68.868 0.029 0.000 0.993 70 T HN 0.806 nan 8.240 nan 0.000 0.519 71 D N -0.421 119.847 120.400 -0.220 0.000 2.649 71 D HA 0.652 5.292 4.640 0.001 0.000 0.249 71 D C -1.787 174.217 176.300 -0.493 0.000 1.112 71 D CA -0.690 53.210 54.000 -0.166 0.000 0.850 71 D CB 1.451 42.190 40.800 -0.102 0.000 1.399 71 D HN 0.273 nan 8.370 nan 0.000 0.503 72 F N 0.386 120.406 119.950 0.117 0.000 2.599 72 F HA 0.656 5.183 4.527 0.001 0.000 0.311 72 F C 0.519 176.517 175.800 0.329 0.000 1.076 72 F CA -0.694 57.429 58.000 0.206 0.000 0.937 72 F CB 2.929 42.047 39.000 0.197 0.000 1.282 72 F HN 0.223 nan 8.300 nan 0.000 0.460 73 T N 2.795 117.645 114.554 0.494 0.000 2.886 73 T HA 0.612 4.963 4.350 0.001 0.000 0.292 73 T C -1.708 173.011 174.700 0.032 0.000 1.012 73 T CA -0.502 61.748 62.100 0.251 0.000 0.982 73 T CB 1.950 70.871 68.868 0.089 0.000 1.018 73 T HN 0.462 nan 8.240 nan 0.000 0.451 74 L N 2.444 123.408 121.223 -0.431 0.000 2.341 74 L HA 0.749 5.089 4.340 0.001 0.000 0.278 74 L C -0.630 175.976 176.870 -0.440 0.000 1.005 74 L CA 0.084 54.467 54.840 -0.762 0.000 0.818 74 L CB 1.956 43.021 42.059 -1.657 0.000 1.259 74 L HN 0.650 nan 8.230 nan 0.000 0.418 75 T N 6.482 120.854 114.554 -0.304 0.000 2.815 75 T HA 0.549 4.899 4.350 0.001 0.000 0.289 75 T C -0.274 174.271 174.700 -0.259 0.000 1.000 75 T CA -0.125 61.831 62.100 -0.241 0.000 0.958 75 T CB 0.484 69.254 68.868 -0.162 0.000 0.944 75 T HN 0.411 nan 8.240 nan 0.000 0.442 76 I N 3.359 123.735 120.570 -0.324 0.000 2.291 76 I HA 0.177 4.348 4.170 0.001 0.000 0.290 76 I C 1.545 177.468 176.117 -0.324 0.000 1.050 76 I CA -0.499 60.541 61.300 -0.433 0.000 1.245 76 I CB 1.233 38.922 38.000 -0.519 0.000 1.405 76 I HN 0.667 nan 8.210 nan 0.000 0.478 77 S N 3.564 119.094 115.700 -0.284 0.000 2.453 77 S HA -0.014 4.456 4.470 0.001 0.000 0.231 77 S C 1.163 175.657 174.600 -0.176 0.000 1.005 77 S CA 0.411 58.494 58.200 -0.195 0.000 0.949 77 S CB -0.210 62.897 63.200 -0.156 0.000 0.774 77 S HN 0.762 nan 8.310 nan 0.000 0.510 78 R N 0.639 121.009 120.500 -0.216 0.000 3.039 78 R HA 0.595 4.936 4.340 0.001 0.000 0.264 78 R C -0.726 175.456 176.300 -0.197 0.000 1.708 78 R CA -0.522 55.478 56.100 -0.167 0.000 1.134 78 R CB -0.840 29.386 30.300 -0.125 0.000 1.386 78 R HN 0.363 nan 8.270 nan 0.000 0.477 79 L N 2.221 123.323 121.223 -0.202 0.000 2.525 79 L HA 0.179 4.520 4.340 0.001 0.000 0.278 79 L C 0.452 177.237 176.870 -0.143 0.000 1.218 79 L CA 0.293 54.984 54.840 -0.249 0.000 0.878 79 L CB 0.788 42.652 42.059 -0.324 0.000 1.127 79 L HN 0.607 nan 8.230 nan 0.000 0.492 80 E N 4.106 124.227 120.200 -0.132 0.000 2.235 80 E HA 0.267 4.617 4.350 0.001 0.000 0.265 80 E C -1.723 174.915 176.600 0.063 0.000 0.940 80 E CA -1.881 54.511 56.400 -0.014 0.000 0.819 80 E CB 1.433 31.130 29.700 -0.005 0.000 1.206 80 E HN 0.245 nan 8.360 nan 0.000 0.409 81 P HA -0.218 nan 4.420 nan 0.000 0.218 81 P C 0.254 177.713 177.300 0.265 0.000 1.154 81 P CA 1.639 64.899 63.100 0.268 0.000 0.872 81 P CB 0.262 32.058 31.700 0.159 0.000 0.790 82 E N -1.431 118.861 120.200 0.152 0.000 2.511 82 E HA -0.060 4.290 4.350 0.001 0.000 0.196 82 E C 0.907 177.590 176.600 0.139 0.000 1.066 82 E CA 0.538 57.022 56.400 0.140 0.000 0.871 82 E CB -0.609 29.159 29.700 0.113 0.000 0.863 82 E HN 0.334 nan 8.360 nan 0.000 0.520 83 D N -0.245 120.197 120.400 0.070 0.000 2.367 83 D HA 0.017 4.657 4.640 0.001 0.000 0.207 83 D C -0.383 175.912 176.300 -0.009 0.000 1.034 83 D CA 0.064 54.103 54.000 0.066 0.000 0.861 83 D CB 0.045 40.799 40.800 -0.078 0.000 0.943 83 D HN 0.160 nan 8.370 nan 0.000 0.515 84 F N 1.479 121.528 119.950 0.164 0.000 2.490 84 F HA 0.399 4.926 4.527 0.001 0.000 0.357 84 F C 0.948 176.815 175.800 0.111 0.000 1.166 84 F CA -0.214 57.870 58.000 0.141 0.000 1.116 84 F CB 0.239 39.288 39.000 0.082 0.000 1.171 84 F HN -0.161 nan 8.300 nan 0.000 0.576 85 A N 1.930 124.898 122.820 0.246 0.000 2.506 85 A HA 0.764 5.084 4.320 0.001 0.000 0.305 85 A C -1.512 176.099 177.584 0.046 0.000 1.166 85 A CA -0.780 51.295 52.037 0.063 0.000 0.638 85 A CB 0.630 19.555 19.000 -0.125 0.000 1.336 85 A HN 0.150 nan 8.150 nan 0.000 0.493 86 V N 0.566 120.425 119.914 -0.090 0.000 2.481 86 V HA 0.512 4.633 4.120 0.001 0.000 0.286 86 V C -1.252 174.670 176.094 -0.288 0.000 1.042 86 V CA -0.060 62.174 62.300 -0.109 0.000 0.928 86 V CB 0.864 32.592 31.823 -0.158 0.000 0.986 86 V HN 0.631 nan 8.190 nan 0.000 0.462 87 Y N 3.532 123.742 120.300 -0.150 0.000 2.364 87 Y HA 0.642 5.192 4.550 0.001 0.000 0.340 87 Y C -0.503 175.367 175.900 -0.049 0.000 0.975 87 Y CA -0.874 57.236 58.100 0.017 0.000 1.089 87 Y CB 1.470 40.005 38.460 0.124 0.000 1.192 87 Y HN 0.511 nan 8.280 nan 0.000 0.454 88 Y N 1.523 122.115 120.300 0.487 0.000 2.429 88 Y HA 0.544 5.095 4.550 0.001 0.000 0.342 88 Y C 0.103 176.257 175.900 0.423 0.000 1.004 88 Y CA -1.285 57.066 58.100 0.418 0.000 1.075 88 Y CB 1.457 40.105 38.460 0.314 0.000 1.214 88 Y HN 0.753 nan 8.280 nan 0.000 0.455 89 c N 1.782 120.527 118.600 0.242 0.000 2.370 89 c HA 0.749 5.320 4.570 0.001 0.000 0.354 89 c C -0.520 173.554 174.090 -0.027 0.000 1.218 89 c CA -0.636 55.515 56.329 -0.297 0.000 2.154 89 c CB 1.013 42.960 42.510 -0.939 0.000 2.391 89 c HN 0.901 nan 8.230 nan 0.000 0.540 90 Q N 1.668 121.362 119.800 -0.177 0.000 2.347 90 Q HA 0.528 4.868 4.340 0.001 0.000 0.271 90 Q C -1.303 174.552 176.000 -0.242 0.000 1.064 90 Q CA -0.144 55.467 55.803 -0.321 0.000 0.800 90 Q CB 2.092 30.574 28.738 -0.428 0.000 1.304 90 Q HN 0.938 nan 8.270 nan 0.000 0.438 91 Q N 2.119 121.776 119.800 -0.238 0.000 2.282 91 Q HA 0.350 4.690 4.340 0.001 0.000 0.260 91 Q C -1.234 174.740 176.000 -0.043 0.000 0.964 91 Q CA -0.342 55.356 55.803 -0.176 0.000 0.880 91 Q CB 0.879 29.495 28.738 -0.204 0.000 1.286 91 Q HN 0.708 nan 8.270 nan 0.000 0.445 92 Y N -0.454 119.735 120.300 -0.184 0.000 2.742 92 Y HA 0.610 5.161 4.550 0.001 0.000 0.248 92 Y C 0.746 176.595 175.900 -0.087 0.000 1.132 92 Y CA -0.801 57.218 58.100 -0.135 0.000 1.142 92 Y CB 0.392 38.777 38.460 -0.124 0.000 1.222 92 Y HN 0.703 nan 8.280 nan 0.000 0.575 93 G N 0.898 109.565 108.800 -0.221 0.000 2.985 93 G HA2 0.205 4.166 3.960 0.001 0.000 0.209 93 G HA3 0.205 4.166 3.960 0.001 0.000 0.209 93 G C 0.122 174.969 174.900 -0.087 0.000 1.165 93 G CA 0.286 45.269 45.100 -0.193 0.000 0.776 93 G HN 0.535 nan 8.290 nan 0.000 0.541 94 Q N -2.328 117.441 119.800 -0.052 0.000 2.565 94 Q HA 0.460 4.800 4.340 0.001 0.000 0.294 94 Q C 0.207 176.201 176.000 -0.010 0.000 1.005 94 Q CA -0.576 55.211 55.803 -0.026 0.000 0.771 94 Q CB 0.768 29.491 28.738 -0.025 0.000 1.486 94 Q HN -0.108 nan 8.270 nan 0.000 0.422 95 S N -0.143 115.554 115.700 -0.005 0.000 2.383 95 S HA -0.089 4.382 4.470 0.001 0.000 0.229 95 S C 0.856 175.454 174.600 -0.003 0.000 1.030 95 S CA 0.867 59.068 58.200 0.000 0.000 1.002 95 S CB -0.215 62.985 63.200 -0.001 0.000 0.829 95 S HN 0.483 nan 8.310 nan 0.000 0.467 96 L N 2.830 124.048 121.223 -0.008 0.000 2.404 96 L HA 0.373 4.714 4.340 0.001 0.000 0.277 96 L C 0.161 177.018 176.870 -0.022 0.000 1.184 96 L CA -0.144 54.690 54.840 -0.011 0.000 1.013 96 L CB -0.602 41.452 42.059 -0.008 0.000 1.318 96 L HN -0.069 nan 8.230 nan 0.000 0.435 97 S N 3.166 118.849 115.700 -0.029 0.000 2.580 97 S HA 0.742 5.212 4.470 0.001 0.000 0.274 97 S C 0.134 174.677 174.600 -0.096 0.000 1.329 97 S CA 0.142 58.303 58.200 -0.066 0.000 1.036 97 S CB 0.301 63.453 63.200 -0.080 0.000 0.919 97 S HN 0.846 nan 8.310 nan 0.000 0.515 98 T N 1.433 115.893 114.554 -0.157 0.000 2.883 98 T HA 0.674 5.024 4.350 0.001 0.000 0.301 98 T C -1.031 173.527 174.700 -0.237 0.000 1.158 98 T CA -0.685 61.345 62.100 -0.117 0.000 1.007 98 T CB 0.726 69.577 68.868 -0.029 0.000 1.186 98 T HN 0.386 nan 8.240 nan 0.000 0.499 99 F N 0.385 120.317 119.950 -0.029 0.000 2.458 99 F HA 0.681 5.209 4.527 0.000 0.000 0.330 99 F C 1.378 177.194 175.800 0.026 0.000 1.082 99 F CA -0.365 57.624 58.000 -0.017 0.000 0.995 99 F CB 1.706 40.658 39.000 -0.080 0.000 1.170 99 F HN 1.037 nan 8.300 nan 0.000 0.478 100 G N 0.729 109.694 108.800 0.276 0.000 2.683 100 G HA2 0.142 4.103 3.960 0.001 0.000 0.260 100 G HA3 0.142 4.103 3.960 0.001 0.000 0.260 100 G C 0.465 175.547 174.900 0.302 0.000 1.238 100 G CA -0.419 44.816 45.100 0.226 0.000 0.934 100 G HN 0.668 nan 8.290 nan 0.000 0.534 101 Q N -0.236 119.703 119.800 0.231 0.000 2.451 101 Q HA 0.247 4.587 4.340 0.001 0.000 0.206 101 Q C 0.791 176.952 176.000 0.268 0.000 0.947 101 Q CA 0.934 56.875 55.803 0.229 0.000 0.937 101 Q CB -0.225 28.598 28.738 0.143 0.000 1.025 101 Q HN 1.818 nan 8.270 nan 0.000 0.511 102 G N 0.466 109.389 108.800 0.205 0.000 2.785 102 G HA2 -0.144 3.817 3.960 0.001 0.000 0.686 102 G HA3 -0.144 3.817 3.960 0.001 0.000 0.686 102 G C -0.913 173.954 174.900 -0.056 0.000 1.155 102 G CA -0.218 44.778 45.100 -0.172 0.000 0.760 102 G HN 0.199 nan 8.290 nan 0.000 0.624 103 T N 2.900 117.425 114.554 -0.048 0.000 2.807 103 T HA 0.571 4.921 4.350 0.001 0.000 0.279 103 T C 0.294 175.029 174.700 0.058 0.000 0.993 103 T CA -0.725 61.401 62.100 0.044 0.000 0.970 103 T CB 1.262 70.191 68.868 0.102 0.000 0.950 103 T HN 0.665 nan 8.240 nan 0.000 0.441 104 K N 2.040 122.477 120.400 0.062 0.000 2.234 104 K HA 0.574 4.894 4.320 0.001 0.000 0.282 104 K C -0.810 175.872 176.600 0.137 0.000 1.039 104 K CA -0.765 55.580 56.287 0.096 0.000 0.928 104 K CB 1.237 33.781 32.500 0.074 0.000 1.039 104 K HN 0.235 nan 8.250 nan 0.000 0.470 105 V N 2.658 122.699 119.914 0.211 0.000 2.334 105 V HA 0.158 4.279 4.120 0.001 0.000 0.281 105 V C -0.328 175.987 176.094 0.369 0.000 1.016 105 V CA -0.658 61.778 62.300 0.226 0.000 0.832 105 V CB 1.246 33.165 31.823 0.159 0.000 0.999 105 V HN 0.687 nan 8.190 nan 0.000 0.439 106 E N 2.358 122.759 120.200 0.335 0.000 2.299 106 E HA 0.529 4.879 4.350 0.001 0.000 0.265 106 E C -0.473 176.218 176.600 0.152 0.000 0.911 106 E CA -0.679 55.873 56.400 0.253 0.000 0.789 106 E CB 3.016 32.776 29.700 0.101 0.000 1.246 106 E HN 0.521 nan 8.360 nan 0.000 0.427 107 V N 1.788 121.516 119.914 -0.310 0.000 2.715 107 V HA 0.188 4.309 4.120 0.001 0.000 0.299 107 V C 0.384 176.376 176.094 -0.171 0.000 1.054 107 V CA 0.274 62.252 62.300 -0.538 0.000 1.077 107 V CB 1.056 32.450 31.823 -0.715 0.000 0.972 107 V HN 0.598 nan 8.190 nan 0.000 0.484 108 K N 5.421 125.764 120.400 -0.095 0.000 2.276 108 K HA 0.431 4.751 4.320 0.001 0.000 0.285 108 K C -1.291 175.279 176.600 -0.049 0.000 1.062 108 K CA -0.571 55.697 56.287 -0.033 0.000 0.918 108 K CB 0.850 33.355 32.500 0.009 0.000 1.055 108 K HN 0.522 nan 8.250 nan 0.000 0.477 109 L N 5.549 126.749 121.223 -0.039 0.000 2.404 109 L HA 0.406 4.747 4.340 0.001 0.000 0.272 109 L C -1.644 175.215 176.870 -0.019 0.000 0.980 109 L CA -0.571 54.249 54.840 -0.033 0.000 0.836 109 L CB 1.856 43.890 42.059 -0.041 0.000 1.238 109 L HN 0.348 nan 8.230 nan 0.000 0.408 110 V N 4.561 124.467 119.914 -0.014 0.000 2.876 110 V HA 0.711 4.831 4.120 0.001 0.000 0.312 110 V C -1.732 174.357 176.094 -0.008 0.000 1.085 110 V CA -0.873 61.422 62.300 -0.008 0.000 0.945 110 V CB 1.790 33.611 31.823 -0.004 0.000 1.017 110 V HN 0.875 nan 8.190 nan 0.000 0.428 111 P HA 0.000 nan 4.420 nan 0.000 0.216 111 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 111 P CB 0.000 31.697 31.700 -0.004 0.000 0.726