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_L DATA FIRST_RESID 1 DATA SEQUENCE EIVLTQSPGT QSLSPGERAT LScRASQSVG NNKLAWYQQR PGQAPRLLIY DATA SEQUENCE GASSRPSGVA DRFSGSGSGT DFTLTISRLE PEDFAVYYcQ QYGQSLSTFG DATA SEQUENCE QGTKVEVKL 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 0.000 176.601 176.600 0.001 0.000 1.382 1 E CA 0.000 56.400 56.400 0.000 0.000 0.976 1 E CB 0.000 29.703 29.700 0.004 0.000 0.812 2 I N 4.057 124.624 120.570 -0.004 0.000 2.342 2 I HA 0.297 4.483 4.170 0.026 0.000 0.291 2 I C -0.127 175.991 176.117 0.002 0.000 1.010 2 I CA -0.916 60.382 61.300 -0.003 0.000 1.308 2 I CB 1.461 39.453 38.000 -0.013 0.000 1.400 2 I HN 0.288 nan 8.210 nan 0.000 0.488 3 V N 7.818 127.740 119.914 0.013 0.000 2.465 3 V HA 0.294 4.429 4.120 0.026 0.000 0.279 3 V C 0.120 176.230 176.094 0.027 0.000 1.045 3 V CA -0.492 61.822 62.300 0.023 0.000 0.938 3 V CB 1.452 33.292 31.823 0.028 0.000 0.986 3 V HN 0.453 nan 8.190 nan 0.000 0.467 4 L N 5.050 126.291 121.223 0.029 0.000 2.283 4 L HA 0.409 4.764 4.340 0.026 0.000 0.281 4 L C 0.179 177.082 176.870 0.055 0.000 1.033 4 L CA -0.181 54.677 54.840 0.030 0.000 0.848 4 L CB 1.245 43.298 42.059 -0.011 0.000 1.226 4 L HN 0.595 nan 8.230 nan 0.000 0.429 5 T N 2.449 117.041 114.554 0.063 0.000 2.743 5 T HA 0.287 4.652 4.350 0.026 0.000 0.293 5 T C -0.042 174.711 174.700 0.090 0.000 0.945 5 T CA -0.482 61.661 62.100 0.072 0.000 1.030 5 T CB 0.939 69.845 68.868 0.062 0.000 0.912 5 T HN 0.450 nan 8.240 nan 0.000 0.483 6 Q N 1.758 121.618 119.800 0.100 0.000 2.230 6 Q HA 0.618 4.974 4.340 0.026 0.000 0.253 6 Q C -0.467 175.600 176.000 0.112 0.000 0.919 6 Q CA -0.571 55.309 55.803 0.128 0.000 0.908 6 Q CB 1.818 30.642 28.738 0.144 0.000 1.245 6 Q HN 0.561 nan 8.270 nan 0.000 0.437 7 S N 2.187 117.961 115.700 0.123 0.000 2.548 7 S HA 0.603 5.089 4.470 0.026 0.000 0.276 7 S C -2.610 172.041 174.600 0.084 0.000 1.129 7 S CA -1.371 56.882 58.200 0.089 0.000 0.931 7 S CB 1.474 64.719 63.200 0.075 0.000 1.068 7 S HN 0.370 nan 8.310 nan 0.000 0.480 8 P HA 0.319 nan 4.420 nan 0.000 0.278 8 P C 0.891 178.222 177.300 0.053 0.000 1.258 8 P CA -0.365 62.764 63.100 0.047 0.000 0.811 8 P CB 0.552 32.270 31.700 0.031 0.000 1.063 9 G N 0.608 109.437 108.800 0.048 0.000 2.418 9 G HA2 -0.084 3.892 3.960 0.026 0.000 0.217 9 G HA3 -0.084 3.892 3.960 0.026 0.000 0.217 9 G C 0.092 175.019 174.900 0.045 0.000 1.158 9 G CA 0.906 46.035 45.100 0.048 0.000 0.771 9 G HN 0.569 nan 8.290 nan 0.000 0.545 10 T N 1.023 115.601 114.554 0.041 0.000 3.078 10 T HA 0.322 4.687 4.350 0.026 0.000 0.328 10 T C -0.976 173.747 174.700 0.038 0.000 0.987 10 T CA -0.525 61.602 62.100 0.044 0.000 1.049 10 T CB 1.830 70.725 68.868 0.046 0.000 1.011 10 T HN -0.014 nan 8.240 nan 0.000 0.463 11 Q N 1.846 121.665 119.800 0.032 0.000 2.288 11 Q HA 0.405 4.761 4.340 0.026 0.000 0.258 11 Q C -0.409 175.619 176.000 0.046 0.000 0.957 11 Q CA 0.051 55.864 55.803 0.016 0.000 0.919 11 Q CB 1.357 30.077 28.738 -0.029 0.000 1.185 11 Q HN 0.532 nan 8.270 nan 0.000 0.408 12 S N 4.143 119.875 115.700 0.054 0.000 2.667 12 S HA 0.585 5.070 4.470 0.026 0.000 0.304 12 S C -0.343 174.316 174.600 0.098 0.000 1.135 12 S CA -0.482 57.775 58.200 0.095 0.000 1.125 12 S CB 0.489 63.734 63.200 0.074 0.000 0.996 12 S HN 0.400 nan 8.310 nan 0.000 0.474 13 L N 1.133 122.458 121.223 0.169 0.000 2.277 13 L HA 0.644 5.000 4.340 0.026 0.000 0.254 13 L C -0.071 176.965 176.870 0.277 0.000 1.044 13 L CA -0.798 54.134 54.840 0.152 0.000 0.842 13 L CB 2.180 44.272 42.059 0.055 0.000 1.422 13 L HN 0.392 nan 8.230 nan 0.000 0.422 14 S N 0.105 115.920 115.700 0.192 0.000 2.608 14 S HA 0.498 4.983 4.470 0.026 0.000 0.291 14 S C -2.561 172.180 174.600 0.234 0.000 1.146 14 S CA -1.151 57.156 58.200 0.179 0.000 1.043 14 S CB 1.552 64.798 63.200 0.077 0.000 1.037 14 S HN 0.283 nan 8.310 nan 0.000 0.520 15 P HA 0.178 nan 4.420 nan 0.000 0.261 15 P C 0.858 178.216 177.300 0.096 0.000 1.183 15 P CA 1.048 64.262 63.100 0.189 0.000 0.761 15 P CB 0.079 31.833 31.700 0.090 0.000 0.785 16 G N 1.746 110.588 108.800 0.071 0.000 2.194 16 G HA2 -0.211 3.765 3.960 0.026 0.000 0.236 16 G HA3 -0.211 3.765 3.960 0.026 0.000 0.236 16 G C 0.228 175.126 174.900 -0.003 0.000 0.987 16 G CA -0.255 44.856 45.100 0.019 0.000 0.635 16 G HN 0.529 nan 8.290 nan 0.000 0.520 17 E N -0.270 119.935 120.200 0.008 0.000 2.602 17 E HA 0.576 4.941 4.350 0.026 0.000 0.255 17 E C 0.404 176.966 176.600 -0.063 0.000 1.268 17 E CA -0.837 55.552 56.400 -0.018 0.000 1.007 17 E CB 0.816 30.518 29.700 0.004 0.000 1.208 17 E HN 0.248 nan 8.360 nan 0.000 0.584 18 R N 0.025 120.480 120.500 -0.075 0.000 2.393 18 R HA 0.529 4.884 4.340 0.026 0.000 0.310 18 R C -1.608 174.614 176.300 -0.131 0.000 0.968 18 R CA -0.359 55.675 56.100 -0.110 0.000 0.867 18 R CB 1.313 31.558 30.300 -0.091 0.000 1.124 18 R HN 0.465 nan 8.270 nan 0.000 0.450 19 A N 3.173 125.883 122.820 -0.183 0.000 2.287 19 A HA 0.434 4.769 4.320 0.026 0.000 0.317 19 A C -0.870 176.586 177.584 -0.212 0.000 1.220 19 A CA -0.509 51.404 52.037 -0.207 0.000 0.835 19 A CB 1.548 20.376 19.000 -0.287 0.000 1.180 19 A HN 0.673 nan 8.150 nan 0.000 0.500 20 T N 3.813 118.268 114.554 -0.164 0.000 2.788 20 T HA 0.524 4.889 4.350 0.026 0.000 0.296 20 T C -0.746 173.874 174.700 -0.134 0.000 1.009 20 T CA -0.136 61.873 62.100 -0.151 0.000 0.949 20 T CB 0.217 69.027 68.868 -0.097 0.000 0.946 20 T HN 0.355 nan 8.240 nan 0.000 0.453 21 L N 2.973 124.084 121.223 -0.185 0.000 2.322 21 L HA 0.595 4.951 4.340 0.026 0.000 0.281 21 L C 0.411 177.310 176.870 0.049 0.000 1.014 21 L CA -0.421 54.357 54.840 -0.103 0.000 0.815 21 L CB 1.737 43.668 42.059 -0.214 0.000 1.247 21 L HN 0.524 nan 8.230 nan 0.000 0.421 22 S N 0.774 116.579 115.700 0.175 0.000 2.565 22 S HA 0.639 5.124 4.470 0.026 0.000 0.290 22 S C -0.743 174.082 174.600 0.374 0.000 1.150 22 S CA -0.609 57.741 58.200 0.250 0.000 1.058 22 S CB 1.672 64.957 63.200 0.141 0.000 1.032 22 S HN 0.718 nan 8.310 nan 0.000 0.510 23 c N 3.382 122.216 118.600 0.389 0.000 2.432 23 c HA 0.732 5.317 4.570 0.026 0.000 0.334 23 c C -0.674 173.562 174.090 0.243 0.000 1.155 23 c CA -0.611 55.877 56.329 0.264 0.000 1.335 23 c CB 0.339 42.904 42.510 0.093 0.000 1.964 23 c HN 0.969 nan 8.230 nan 0.000 0.444 24 R N 4.324 124.918 120.500 0.157 0.000 2.343 24 R HA 0.756 5.112 4.340 0.026 0.000 0.320 24 R C -0.456 175.908 176.300 0.107 0.000 0.956 24 R CA 0.060 56.235 56.100 0.124 0.000 0.836 24 R CB 1.205 31.554 30.300 0.083 0.000 1.151 24 R HN 0.921 nan 8.270 nan 0.000 0.450 25 A N 2.800 125.695 122.820 0.125 0.000 2.292 25 A HA 0.360 4.695 4.320 0.026 0.000 0.319 25 A C 0.720 178.340 177.584 0.060 0.000 1.206 25 A CA -0.278 51.817 52.037 0.097 0.000 0.835 25 A CB 0.997 20.088 19.000 0.151 0.000 1.164 25 A HN 0.974 nan 8.150 nan 0.000 0.505 26 S N 1.687 117.412 115.700 0.040 0.000 2.474 26 S HA -0.023 4.462 4.470 0.026 0.000 0.235 26 S C 0.640 175.252 174.600 0.022 0.000 0.997 26 S CA 0.981 59.198 58.200 0.028 0.000 0.949 26 S CB -0.239 62.974 63.200 0.022 0.000 0.766 26 S HN 0.776 nan 8.310 nan 0.000 0.517 27 Q N 0.188 120.003 119.800 0.024 0.000 2.605 27 Q HA 0.544 4.900 4.340 0.026 0.000 0.296 27 Q C -0.985 175.033 176.000 0.030 0.000 1.056 27 Q CA -0.697 55.117 55.803 0.019 0.000 0.778 27 Q CB 1.661 30.405 28.738 0.010 0.000 1.497 27 Q HN 0.160 nan 8.270 nan 0.000 0.443 28 S N 0.210 115.923 115.700 0.022 0.000 2.533 28 S HA 0.158 4.644 4.470 0.026 0.000 0.282 28 S C -0.231 174.393 174.600 0.041 0.000 1.304 28 S CA -0.537 57.683 58.200 0.033 0.000 1.063 28 S CB 0.156 63.364 63.200 0.013 0.000 0.881 28 S HN 0.362 nan 8.310 nan 0.000 0.493 29 V N 5.901 125.869 119.914 0.089 0.000 2.446 29 V HA 0.274 4.410 4.120 0.026 0.000 0.276 29 V C 1.475 177.567 176.094 -0.003 0.000 1.030 29 V CA -0.076 62.247 62.300 0.039 0.000 1.033 29 V CB 0.048 31.913 31.823 0.071 0.000 0.993 29 V HN 1.022 nan 8.190 nan 0.000 0.477 30 G N 4.423 113.194 108.800 -0.048 0.000 2.254 30 G HA2 0.070 4.046 3.960 0.026 0.000 0.253 30 G HA3 0.070 4.046 3.960 0.026 0.000 0.253 30 G C 0.673 175.529 174.900 -0.074 0.000 1.246 30 G CA -0.022 45.048 45.100 -0.050 0.000 0.946 30 G HN 0.898 nan 8.290 nan 0.000 0.474 31 N N 1.174 119.852 118.700 -0.038 0.000 2.714 31 N HA -0.194 4.561 4.740 0.026 0.000 0.250 31 N C 0.685 176.167 175.510 -0.046 0.000 1.117 31 N CA 1.163 54.192 53.050 -0.035 0.000 0.719 31 N CB -0.817 37.644 38.487 -0.042 0.000 1.081 31 N HN 0.780 nan 8.380 nan 0.000 0.557 32 N N -1.213 117.478 118.700 -0.015 0.000 2.708 32 N HA -0.197 4.559 4.740 0.026 0.000 0.249 32 N C -0.751 174.659 175.510 -0.167 0.000 1.097 32 N CA 0.906 53.968 53.050 0.019 0.000 0.710 32 N CB -0.499 38.045 38.487 0.095 0.000 1.032 32 N HN 0.372 nan 8.380 nan 0.000 0.551 33 K N 0.589 120.776 120.400 -0.356 0.000 2.278 33 K HA 0.203 4.538 4.320 0.026 0.000 0.237 33 K C 0.253 176.247 176.600 -1.010 0.000 1.229 33 K CA -0.131 55.646 56.287 -0.849 0.000 1.155 33 K CB -0.217 31.636 32.500 -1.079 0.000 1.590 33 K HN 0.330 nan 8.250 nan 0.000 0.290 34 L N 0.470 121.355 121.223 -0.564 0.000 2.385 34 L HA 0.602 4.958 4.340 0.026 0.000 0.273 34 L C -0.991 175.789 176.870 -0.150 0.000 0.990 34 L CA -0.373 54.182 54.840 -0.475 0.000 0.821 34 L CB 1.820 43.293 42.059 -0.978 0.000 1.279 34 L HN 0.397 nan 8.230 nan 0.000 0.412 35 A N 3.511 126.304 122.820 -0.046 0.000 2.350 35 A HA 0.832 5.168 4.320 0.026 0.000 0.318 35 A C -1.991 175.432 177.584 -0.268 0.000 1.132 35 A CA -0.509 51.494 52.037 -0.056 0.000 0.811 35 A CB 0.856 19.831 19.000 -0.042 0.000 1.313 35 A HN 0.750 nan 8.150 nan 0.000 0.454 36 W N -0.570 120.615 121.300 -0.192 0.000 2.736 36 W HA 0.673 5.349 4.660 0.026 0.000 0.335 36 W C -1.333 175.043 176.519 -0.238 0.000 1.059 36 W CA 0.124 57.433 57.345 -0.059 0.000 1.226 36 W CB 1.708 31.175 29.460 0.011 0.000 1.416 36 W HN 0.602 nan 8.180 nan 0.000 0.505 37 Y N 1.090 121.661 120.300 0.451 0.000 2.512 37 Y HA 0.339 4.906 4.550 0.027 0.000 0.348 37 Y C -0.117 175.920 175.900 0.228 0.000 0.990 37 Y CA -1.311 56.963 58.100 0.291 0.000 1.033 37 Y CB 2.236 40.854 38.460 0.264 0.000 1.259 37 Y HN 0.266 nan 8.280 nan 0.000 0.461 38 Q N 2.700 122.609 119.800 0.182 0.000 2.282 38 Q HA 0.395 4.750 4.340 0.026 0.000 0.260 38 Q C -1.429 174.521 176.000 -0.083 0.000 0.964 38 Q CA -0.765 54.925 55.803 -0.189 0.000 0.880 38 Q CB 1.700 30.310 28.738 -0.214 0.000 1.286 38 Q HN 0.778 nan 8.270 nan 0.000 0.445 39 Q N 3.772 123.476 119.800 -0.160 0.000 2.275 39 Q HA 0.359 4.714 4.340 0.026 0.000 0.266 39 Q C -1.299 174.663 176.000 -0.064 0.000 1.002 39 Q CA -0.542 55.238 55.803 -0.037 0.000 0.761 39 Q CB 1.440 30.233 28.738 0.092 0.000 1.255 39 Q HN 0.622 nan 8.270 nan 0.000 0.446 40 R N 3.285 123.765 120.500 -0.033 0.000 2.500 40 R HA 0.439 4.794 4.340 0.026 0.000 0.277 40 R C -2.369 173.935 176.300 0.007 0.000 1.026 40 R CA -1.923 54.173 56.100 -0.007 0.000 1.058 40 R CB 0.380 30.686 30.300 0.010 0.000 1.078 40 R HN 0.422 nan 8.270 nan 0.000 0.509 41 P HA -0.084 nan 4.420 nan 0.000 0.261 41 P C 0.661 177.966 177.300 0.008 0.000 1.173 41 P CA 1.134 64.243 63.100 0.016 0.000 0.760 41 P CB 0.398 32.110 31.700 0.020 0.000 0.783 42 G N 1.710 110.511 108.800 0.002 0.000 2.212 42 G HA2 -0.270 3.705 3.960 0.026 0.000 0.266 42 G HA3 -0.270 3.705 3.960 0.026 0.000 0.266 42 G C 0.151 175.045 174.900 -0.010 0.000 0.978 42 G CA -0.086 45.011 45.100 -0.005 0.000 0.632 42 G HN 0.589 nan 8.290 nan 0.000 0.537 43 Q N 0.120 119.915 119.800 -0.008 0.000 2.205 43 Q HA 0.695 5.051 4.340 0.026 0.000 0.249 43 Q C 0.465 176.451 176.000 -0.023 0.000 0.948 43 Q CA -0.181 55.615 55.803 -0.011 0.000 0.895 43 Q CB 1.669 30.405 28.738 -0.003 0.000 1.249 43 Q HN 0.634 nan 8.270 nan 0.000 0.458 44 A N 2.141 124.944 122.820 -0.028 0.000 2.351 44 A HA 0.471 4.807 4.320 0.026 0.000 0.257 44 A C -2.194 175.371 177.584 -0.030 0.000 1.087 44 A CA -1.090 50.919 52.037 -0.046 0.000 0.798 44 A CB -0.356 18.617 19.000 -0.046 0.000 1.033 44 A HN 0.400 nan 8.150 nan 0.000 0.488 45 P HA 0.370 nan 4.420 nan 0.000 0.272 45 P C -0.527 176.823 177.300 0.083 0.000 1.230 45 P CA -0.259 62.848 63.100 0.011 0.000 0.788 45 P CB 0.475 32.131 31.700 -0.073 0.000 0.949 46 R N 1.405 122.002 120.500 0.161 0.000 2.621 46 R HA 0.496 4.852 4.340 0.026 0.000 0.292 46 R C -1.156 175.268 176.300 0.207 0.000 0.969 46 R CA -1.038 55.151 56.100 0.148 0.000 0.887 46 R CB 0.761 31.089 30.300 0.047 0.000 1.180 46 R HN 0.313 nan 8.270 nan 0.000 0.450 47 L N 5.578 126.892 121.223 0.152 0.000 2.361 47 L HA 0.190 4.546 4.340 0.026 0.000 0.278 47 L C -0.233 176.590 176.870 -0.079 0.000 1.113 47 L CA 0.539 55.355 54.840 -0.041 0.000 0.849 47 L CB 0.817 42.859 42.059 -0.028 0.000 1.155 47 L HN 0.866 nan 8.230 nan 0.000 0.452 48 L N 5.083 126.228 121.223 -0.131 0.000 2.435 48 L HA 0.308 4.663 4.340 0.026 0.000 0.195 48 L C 0.025 176.872 176.870 -0.039 0.000 1.072 48 L CA 0.061 54.812 54.840 -0.148 0.000 0.833 48 L CB 0.179 42.117 42.059 -0.201 0.000 1.081 48 L HN 0.422 nan 8.230 nan 0.000 0.485 49 I N -0.119 120.466 120.570 0.025 0.000 2.533 49 I HA 0.270 4.455 4.170 0.026 0.000 0.290 49 I C -1.173 175.020 176.117 0.126 0.000 1.056 49 I CA -0.555 60.796 61.300 0.086 0.000 1.057 49 I CB 1.847 39.950 38.000 0.172 0.000 1.240 49 I HN 0.039 nan 8.210 nan 0.000 0.423 50 Y N 1.956 122.275 120.300 0.033 0.000 2.570 50 Y HA 0.735 5.297 4.550 0.021 0.000 0.345 50 Y C 0.768 176.730 175.900 0.104 0.000 1.014 50 Y CA -1.137 56.999 58.100 0.060 0.000 1.063 50 Y CB 1.569 40.042 38.460 0.021 0.000 1.272 50 Y HN 0.781 nan 8.280 nan 0.000 0.477 51 G N 1.041 110.003 108.800 0.270 0.000 2.283 51 G HA2 0.048 4.024 3.960 0.026 0.000 0.280 51 G HA3 0.048 4.024 3.960 0.026 0.000 0.280 51 G C 0.884 175.781 174.900 -0.005 0.000 1.029 51 G CA 1.485 46.642 45.100 0.095 0.000 0.840 51 G HN 2.377 nan 8.290 nan 0.000 0.505 52 A N -2.727 120.100 122.820 0.012 0.000 2.097 52 A HA -0.070 4.265 4.320 0.026 0.000 0.229 52 A C 2.201 179.857 177.584 0.119 0.000 0.571 52 A CA 2.785 54.870 52.037 0.081 0.000 1.156 52 A CB -1.754 17.341 19.000 0.160 0.000 1.413 52 A HN 2.424 nan 8.150 nan 0.000 0.705 53 S N -1.473 114.234 115.700 0.012 0.000 2.817 53 S HA 0.551 5.037 4.470 0.026 0.000 0.262 53 S C 0.388 174.916 174.600 -0.120 0.000 1.051 53 S CA 1.020 59.211 58.200 -0.015 0.000 1.185 53 S CB 0.107 63.311 63.200 0.006 0.000 1.152 53 S HN 1.137 nan 8.310 nan 0.000 0.653 54 S N 2.061 117.581 115.700 -0.300 0.000 2.617 54 S HA 0.534 5.019 4.470 0.026 0.000 0.269 54 S C -0.139 174.216 174.600 -0.409 0.000 1.292 54 S CA -0.511 57.388 58.200 -0.502 0.000 1.010 54 S CB 0.654 63.210 63.200 -1.073 0.000 0.944 54 S HN 0.374 nan 8.310 nan 0.000 0.536 55 R N 1.613 121.994 120.500 -0.199 0.000 2.451 55 R HA 0.364 4.720 4.340 0.026 0.000 0.307 55 R C -2.832 173.557 176.300 0.148 0.000 0.965 55 R CA -1.788 54.316 56.100 0.007 0.000 0.865 55 R CB 1.441 31.756 30.300 0.025 0.000 1.174 55 R HN 0.407 nan 8.270 nan 0.000 0.455 56 P HA -0.027 nan 4.420 nan 0.000 0.269 56 P C -0.138 177.229 177.300 0.112 0.000 1.215 56 P CA -0.179 63.045 63.100 0.207 0.000 0.780 56 P CB 0.729 32.507 31.700 0.130 0.000 0.898 57 S N 0.898 116.651 115.700 0.088 0.000 2.563 57 S HA 0.317 4.803 4.470 0.026 0.000 0.284 57 S C 1.554 176.185 174.600 0.051 0.000 1.331 57 S CA 1.026 59.263 58.200 0.062 0.000 1.047 57 S CB -0.913 62.316 63.200 0.048 0.000 0.859 57 S HN 0.902 nan 8.310 nan 0.000 0.514 58 G N 2.479 111.309 108.800 0.050 0.000 2.284 58 G HA2 -0.245 3.731 3.960 0.026 0.000 0.247 58 G HA3 -0.245 3.731 3.960 0.026 0.000 0.247 58 G C 0.204 175.138 174.900 0.057 0.000 1.012 58 G CA 0.152 45.281 45.100 0.048 0.000 0.618 58 G HN 1.056 nan 8.290 nan 0.000 0.521 59 V N 2.084 122.032 119.914 0.058 0.000 2.686 59 V HA 0.581 4.716 4.120 0.026 0.000 0.295 59 V C 1.240 177.419 176.094 0.141 0.000 1.055 59 V CA -0.021 62.315 62.300 0.061 0.000 1.050 59 V CB 1.257 33.089 31.823 0.015 0.000 0.984 59 V HN 1.174 nan 8.190 nan 0.000 0.482 60 A N 2.879 125.858 122.820 0.266 0.000 2.445 60 A HA 0.126 4.461 4.320 0.026 0.000 0.242 60 A C 1.297 179.044 177.584 0.271 0.000 1.075 60 A CA -0.132 52.089 52.037 0.306 0.000 0.777 60 A CB 0.016 19.263 19.000 0.411 0.000 1.013 60 A HN 0.933 nan 8.150 nan 0.000 0.493 61 D N 0.882 121.353 120.400 0.118 0.000 2.144 61 D HA -0.182 4.473 4.640 0.026 0.000 0.199 61 D C 2.068 178.370 176.300 0.003 0.000 0.984 61 D CA 1.675 55.710 54.000 0.057 0.000 0.834 61 D CB 0.026 40.839 40.800 0.022 0.000 0.955 61 D HN 0.771 nan 8.370 nan 0.000 0.465 62 R N -0.770 119.675 120.500 -0.092 0.000 2.241 62 R HA -0.056 4.300 4.340 0.026 0.000 0.224 62 R C 0.494 176.598 176.300 -0.327 0.000 1.101 62 R CA 0.363 56.317 56.100 -0.243 0.000 0.995 62 R CB -0.664 29.421 30.300 -0.359 0.000 0.870 62 R HN 0.042 nan 8.270 nan 0.000 0.463 63 F N 0.939 120.854 119.950 -0.058 0.000 2.412 63 F HA 0.327 4.862 4.527 0.013 0.000 0.348 63 F C 0.402 176.146 175.800 -0.094 0.000 1.102 63 F CA -0.292 57.654 58.000 -0.089 0.000 1.196 63 F CB 1.673 40.639 39.000 -0.056 0.000 1.144 63 F HN -0.103 nan 8.300 nan 0.000 0.541 64 S N 1.375 117.097 115.700 0.036 0.000 2.575 64 S HA 0.728 5.213 4.470 0.026 0.000 0.278 64 S C -0.348 174.207 174.600 -0.075 0.000 1.139 64 S CA -0.681 57.507 58.200 -0.021 0.000 0.954 64 S CB 1.352 64.522 63.200 -0.049 0.000 1.054 64 S HN 0.900 nan 8.310 nan 0.000 0.483 65 G N 1.737 110.516 108.800 -0.035 0.000 2.417 65 G HA2 0.734 4.709 3.960 0.026 0.000 0.334 65 G HA3 0.734 4.709 3.960 0.026 0.000 0.334 65 G C -0.814 174.121 174.900 0.058 0.000 1.150 65 G CA -0.516 44.584 45.100 -0.000 0.000 0.923 65 G HN 1.102 nan 8.290 nan 0.000 0.485 66 S N -0.950 114.832 115.700 0.137 0.000 2.587 66 S HA 0.925 5.410 4.470 0.026 0.000 0.269 66 S C -0.212 174.525 174.600 0.228 0.000 1.154 66 S CA -0.116 58.165 58.200 0.135 0.000 0.824 66 S CB 1.579 64.809 63.200 0.049 0.000 1.118 66 S HN 2.569 nan 8.310 nan 0.000 0.462 67 G N 0.065 108.939 108.800 0.123 0.000 2.381 67 G HA2 0.475 4.450 3.960 0.026 0.000 0.672 67 G HA3 0.475 4.450 3.960 0.026 0.000 0.672 67 G C -0.779 174.045 174.900 -0.127 0.000 1.324 67 G CA 0.002 45.065 45.100 -0.061 0.000 0.975 67 G HN 2.359 nan 8.290 nan 0.000 0.593 68 S N -0.976 114.446 115.700 -0.465 0.000 2.548 68 S HA 0.878 5.364 4.470 0.026 0.000 0.278 68 S C 0.918 175.290 174.600 -0.380 0.000 1.150 68 S CA 0.768 58.808 58.200 -0.267 0.000 0.907 68 S CB 1.396 64.539 63.200 -0.095 0.000 1.108 68 S HN 3.079 nan 8.310 nan 0.000 0.459 69 G N 2.768 111.473 108.800 -0.158 0.000 3.377 69 G HA2 -0.374 3.601 3.960 0.026 0.000 0.304 69 G HA3 -0.374 3.601 3.960 0.026 0.000 0.304 69 G C 0.970 175.812 174.900 -0.095 0.000 1.366 69 G CA 1.414 46.461 45.100 -0.088 0.000 1.020 69 G HN 2.187 nan 8.290 nan 0.000 0.621 70 T N -2.423 112.007 114.554 -0.206 0.000 2.978 70 T HA 0.425 4.790 4.350 0.026 0.000 0.248 70 T C 0.393 175.006 174.700 -0.145 0.000 1.018 70 T CA 1.283 63.335 62.100 -0.080 0.000 1.026 70 T CB 0.699 69.547 68.868 -0.033 0.000 1.032 70 T HN 0.612 nan 8.240 nan 0.000 0.485 71 D N 0.370 120.550 120.400 -0.366 0.000 2.217 71 D HA 0.579 5.235 4.640 0.026 0.000 0.243 71 D C -1.450 174.510 176.300 -0.568 0.000 1.054 71 D CA -0.791 53.049 54.000 -0.268 0.000 0.838 71 D CB 0.800 41.513 40.800 -0.146 0.000 1.162 71 D HN 0.200 nan 8.370 nan 0.000 0.472 72 F N 0.828 120.848 119.950 0.117 0.000 2.588 72 F HA 0.490 5.033 4.527 0.025 0.000 0.310 72 F C 0.291 176.265 175.800 0.290 0.000 1.082 72 F CA -0.765 57.354 58.000 0.199 0.000 0.929 72 F CB 2.584 41.731 39.000 0.244 0.000 1.254 72 F HN -0.001 nan 8.300 nan 0.000 0.455 73 T N 3.143 117.947 114.554 0.416 0.000 2.848 73 T HA 0.540 4.906 4.350 0.026 0.000 0.285 73 T C -1.589 173.061 174.700 -0.083 0.000 0.995 73 T CA -0.455 61.754 62.100 0.181 0.000 0.970 73 T CB 1.587 70.483 68.868 0.046 0.000 0.976 73 T HN 0.439 nan 8.240 nan 0.000 0.441 74 L N 4.091 124.969 121.223 -0.575 0.000 2.287 74 L HA 0.671 5.027 4.340 0.026 0.000 0.287 74 L C -0.289 176.261 176.870 -0.534 0.000 1.022 74 L CA 0.108 54.374 54.840 -0.956 0.000 0.814 74 L CB 1.103 41.935 42.059 -2.045 0.000 1.217 74 L HN 0.657 nan 8.230 nan 0.000 0.420 75 T N 5.709 120.053 114.554 -0.350 0.000 2.855 75 T HA 0.658 5.024 4.350 0.026 0.000 0.281 75 T C -0.125 174.422 174.700 -0.255 0.000 1.007 75 T CA -0.370 61.575 62.100 -0.259 0.000 1.009 75 T CB 1.289 70.052 68.868 -0.175 0.000 0.983 75 T HN 0.456 nan 8.240 nan 0.000 0.455 76 I N 2.172 122.569 120.570 -0.288 0.000 2.406 76 I HA 0.269 4.455 4.170 0.026 0.000 0.290 76 I C 1.365 177.317 176.117 -0.275 0.000 0.999 76 I CA -0.861 60.226 61.300 -0.355 0.000 1.124 76 I CB 2.073 39.819 38.000 -0.423 0.000 1.289 76 I HN 0.815 nan 8.210 nan 0.000 0.441 77 S N 4.267 119.811 115.700 -0.260 0.000 2.348 77 S HA 0.013 4.499 4.470 0.026 0.000 0.219 77 S C 1.265 175.771 174.600 -0.156 0.000 1.033 77 S CA 0.519 58.612 58.200 -0.177 0.000 0.974 77 S CB -0.077 63.035 63.200 -0.147 0.000 0.868 77 S HN 0.739 nan 8.310 nan 0.000 0.459 78 R N 0.845 121.240 120.500 -0.175 0.000 2.494 78 R HA 0.672 5.027 4.340 0.026 0.000 0.284 78 R C -0.436 175.787 176.300 -0.128 0.000 1.525 78 R CA -0.496 55.530 56.100 -0.123 0.000 1.460 78 R CB -0.910 29.337 30.300 -0.089 0.000 1.134 78 R HN 0.508 nan 8.270 nan 0.000 0.592 79 L N 2.287 123.436 121.223 -0.123 0.000 2.771 79 L HA -0.034 4.321 4.340 0.026 0.000 0.278 79 L C 0.603 177.489 176.870 0.026 0.000 1.175 79 L CA 0.428 55.210 54.840 -0.096 0.000 0.973 79 L CB 0.442 42.438 42.059 -0.106 0.000 1.286 79 L HN 0.660 nan 8.230 nan 0.000 0.481 80 E N 6.066 126.286 120.200 0.034 0.000 2.280 80 E HA 0.232 4.597 4.350 0.026 0.000 0.264 80 E C -1.635 175.102 176.600 0.228 0.000 1.064 80 E CA -1.598 54.862 56.400 0.099 0.000 0.900 80 E CB 1.116 30.853 29.700 0.062 0.000 1.123 80 E HN 0.195 nan 8.360 nan 0.000 0.418 81 P HA -0.093 nan 4.420 nan 0.000 0.218 81 P C 0.336 177.811 177.300 0.292 0.000 1.149 81 P CA 1.570 64.807 63.100 0.229 0.000 0.817 81 P CB 0.119 31.865 31.700 0.078 0.000 0.785 82 E N 0.024 120.349 120.200 0.208 0.000 2.505 82 E HA -0.112 4.253 4.350 0.026 0.000 0.197 82 E C 0.956 177.698 176.600 0.236 0.000 1.111 82 E CA 0.877 57.392 56.400 0.190 0.000 0.887 82 E CB -1.372 28.413 29.700 0.141 0.000 0.913 82 E HN 0.317 nan 8.360 nan 0.000 0.517 83 D N -1.329 119.247 120.400 0.293 0.000 2.407 83 D HA 0.125 4.781 4.640 0.026 0.000 0.208 83 D C -0.301 176.127 176.300 0.212 0.000 1.083 83 D CA -0.355 53.803 54.000 0.264 0.000 0.844 83 D CB -0.000 40.885 40.800 0.143 0.000 0.967 83 D HN 0.484 nan 8.370 nan 0.000 0.506 84 F N 1.844 121.886 119.950 0.153 0.000 2.651 84 F HA 0.363 4.904 4.527 0.024 0.000 0.347 84 F C 0.985 176.845 175.800 0.099 0.000 1.284 84 F CA -0.364 57.716 58.000 0.134 0.000 1.175 84 F CB 0.145 39.193 39.000 0.080 0.000 1.542 84 F HN -0.157 nan 8.300 nan 0.000 0.661 85 A N 1.555 124.482 122.820 0.177 0.000 2.686 85 A HA 0.890 5.225 4.320 0.026 0.000 0.263 85 A C -1.046 176.509 177.584 -0.047 0.000 1.264 85 A CA -0.665 51.371 52.037 -0.003 0.000 0.799 85 A CB 0.929 19.815 19.000 -0.190 0.000 1.363 85 A HN 0.085 nan 8.150 nan 0.000 0.507 86 V N -0.041 119.762 119.914 -0.185 0.000 2.547 86 V HA 0.506 4.642 4.120 0.026 0.000 0.299 86 V C -1.485 174.366 176.094 -0.404 0.000 1.040 86 V CA -0.180 62.006 62.300 -0.190 0.000 0.913 86 V CB 1.081 32.793 31.823 -0.186 0.000 0.992 86 V HN 0.638 nan 8.190 nan 0.000 0.449 87 Y N 3.165 123.355 120.300 -0.182 0.000 2.350 87 Y HA 0.632 5.195 4.550 0.022 0.000 0.338 87 Y C -0.583 175.265 175.900 -0.087 0.000 0.961 87 Y CA -0.722 57.379 58.100 0.001 0.000 1.100 87 Y CB 1.598 40.154 38.460 0.160 0.000 1.179 87 Y HN 0.517 nan 8.280 nan 0.000 0.454 88 Y N 1.830 122.388 120.300 0.430 0.000 2.409 88 Y HA 0.540 5.105 4.550 0.024 0.000 0.339 88 Y C 0.284 176.347 175.900 0.270 0.000 1.033 88 Y CA -1.233 57.068 58.100 0.333 0.000 1.094 88 Y CB 1.323 39.937 38.460 0.257 0.000 1.210 88 Y HN 0.740 nan 8.280 nan 0.000 0.456 89 c N 1.958 120.586 118.600 0.047 0.000 2.364 89 c HA 0.782 5.367 4.570 0.026 0.000 0.356 89 c C -0.544 173.469 174.090 -0.128 0.000 1.201 89 c CA -0.578 55.468 56.329 -0.472 0.000 2.227 89 c CB 1.075 42.903 42.510 -1.138 0.000 2.387 89 c HN 0.916 nan 8.230 nan 0.000 0.546 90 Q N 1.484 121.134 119.800 -0.249 0.000 2.345 90 Q HA 0.533 4.889 4.340 0.026 0.000 0.275 90 Q C -1.519 174.327 176.000 -0.255 0.000 1.063 90 Q CA -0.154 55.449 55.803 -0.334 0.000 0.819 90 Q CB 2.214 30.715 28.738 -0.394 0.000 1.356 90 Q HN 0.948 nan 8.270 nan 0.000 0.418 91 Q N 1.749 121.396 119.800 -0.255 0.000 2.312 91 Q HA 0.402 4.758 4.340 0.026 0.000 0.263 91 Q C -1.243 174.719 176.000 -0.063 0.000 0.995 91 Q CA -0.459 55.220 55.803 -0.207 0.000 0.853 91 Q CB 0.928 29.538 28.738 -0.214 0.000 1.300 91 Q HN 0.699 nan 8.270 nan 0.000 0.448 92 Y N -0.148 120.055 120.300 -0.161 0.000 2.696 92 Y HA 0.599 5.164 4.550 0.025 0.000 0.255 92 Y C 0.951 176.809 175.900 -0.071 0.000 1.103 92 Y CA -0.819 57.212 58.100 -0.114 0.000 1.126 92 Y CB 0.355 38.758 38.460 -0.095 0.000 1.197 92 Y HN 0.721 nan 8.280 nan 0.000 0.574 93 G N 0.743 109.410 108.800 -0.220 0.000 2.572 93 G HA2 0.079 4.054 3.960 0.026 0.000 0.216 93 G HA3 0.079 4.054 3.960 0.026 0.000 0.216 93 G C 0.314 175.172 174.900 -0.071 0.000 1.133 93 G CA 0.398 45.393 45.100 -0.174 0.000 0.791 93 G HN 0.547 nan 8.290 nan 0.000 0.538 94 Q N -1.613 118.162 119.800 -0.043 0.000 2.544 94 Q HA 0.575 4.930 4.340 0.026 0.000 0.291 94 Q C 0.570 176.569 176.000 -0.001 0.000 1.068 94 Q CA -0.632 55.161 55.803 -0.017 0.000 0.785 94 Q CB 1.388 30.114 28.738 -0.019 0.000 1.481 94 Q HN -0.087 nan 8.270 nan 0.000 0.430 95 S N -0.062 115.640 115.700 0.003 0.000 2.380 95 S HA -0.161 4.324 4.470 0.026 0.000 0.229 95 S C 0.799 175.401 174.600 0.003 0.000 1.043 95 S CA 1.267 59.471 58.200 0.007 0.000 1.038 95 S CB -0.243 62.959 63.200 0.004 0.000 0.872 95 S HN 0.515 nan 8.310 nan 0.000 0.456 96 L N 2.608 123.828 121.223 -0.004 0.000 2.334 96 L HA 0.397 4.753 4.340 0.026 0.000 0.286 96 L C 0.115 176.974 176.870 -0.019 0.000 1.108 96 L CA -0.118 54.718 54.840 -0.007 0.000 0.875 96 L CB -0.034 42.021 42.059 -0.006 0.000 1.246 96 L HN -0.033 nan 8.230 nan 0.000 0.439 97 S N 3.435 119.121 115.700 -0.025 0.000 2.562 97 S HA 0.782 5.268 4.470 0.026 0.000 0.275 97 S C -0.005 174.540 174.600 -0.091 0.000 1.281 97 S CA -0.049 58.111 58.200 -0.067 0.000 1.045 97 S CB 0.358 63.512 63.200 -0.076 0.000 0.962 97 S HN 0.818 nan 8.310 nan 0.000 0.503 98 T N 1.793 116.253 114.554 -0.156 0.000 2.906 98 T HA 0.700 5.066 4.350 0.026 0.000 0.295 98 T C -0.946 173.601 174.700 -0.256 0.000 1.061 98 T CA -0.631 61.404 62.100 -0.108 0.000 1.000 98 T CB 0.837 69.683 68.868 -0.038 0.000 1.103 98 T HN 0.401 nan 8.240 nan 0.000 0.486 99 F N 0.171 120.103 119.950 -0.029 0.000 2.523 99 F HA 0.697 5.238 4.527 0.024 0.000 0.329 99 F C 1.222 177.031 175.800 0.015 0.000 1.061 99 F CA -0.504 57.482 58.000 -0.022 0.000 0.967 99 F CB 1.769 40.722 39.000 -0.079 0.000 1.218 99 F HN 0.995 nan 8.300 nan 0.000 0.480 100 G N 0.523 109.478 108.800 0.257 0.000 2.562 100 G HA2 0.228 4.203 3.960 0.026 0.000 0.275 100 G HA3 0.228 4.203 3.960 0.026 0.000 0.275 100 G C 0.410 175.489 174.900 0.298 0.000 1.196 100 G CA -0.461 44.762 45.100 0.204 0.000 0.908 100 G HN 0.664 nan 8.290 nan 0.000 0.524 101 Q N 0.142 120.070 119.800 0.214 0.000 2.436 101 Q HA 0.202 4.558 4.340 0.026 0.000 0.209 101 Q C 0.853 176.992 176.000 0.232 0.000 0.965 101 Q CA 1.085 57.017 55.803 0.216 0.000 0.910 101 Q CB -0.352 28.465 28.738 0.132 0.000 0.980 101 Q HN 1.793 nan 8.270 nan 0.000 0.491 102 G N 0.164 109.056 108.800 0.153 0.000 2.690 102 G HA2 -0.143 3.832 3.960 0.026 0.000 0.686 102 G HA3 -0.143 3.832 3.960 0.026 0.000 0.686 102 G C -0.920 173.950 174.900 -0.049 0.000 1.277 102 G CA -0.269 44.752 45.100 -0.132 0.000 0.799 102 G HN 0.220 nan 8.290 nan 0.000 0.613 103 T N 1.405 115.937 114.554 -0.037 0.000 2.809 103 T HA 0.749 5.114 4.350 0.026 0.000 0.284 103 T C 0.510 175.242 174.700 0.053 0.000 0.992 103 T CA 0.233 62.361 62.100 0.048 0.000 0.957 103 T CB 1.513 70.447 68.868 0.110 0.000 0.942 103 T HN 1.340 nan 8.240 nan 0.000 0.439 104 K N 2.365 122.790 120.400 0.042 0.000 2.338 104 K HA 0.510 4.845 4.320 0.026 0.000 0.290 104 K C -0.058 176.596 176.600 0.091 0.000 1.069 104 K CA -0.505 55.819 56.287 0.063 0.000 0.941 104 K CB -0.034 32.498 32.500 0.054 0.000 1.023 104 K HN 0.604 nan 8.250 nan 0.000 0.477 105 V N 4.912 124.904 119.914 0.129 0.000 2.320 105 V HA 0.229 4.364 4.120 0.026 0.000 0.265 105 V C 0.237 176.438 176.094 0.178 0.000 1.048 105 V CA -0.613 61.731 62.300 0.074 0.000 0.865 105 V CB 0.111 31.920 31.823 -0.022 0.000 1.043 105 V HN 0.971 nan 8.190 nan 0.000 0.474 106 E N 3.701 124.051 120.200 0.250 0.000 2.221 106 E HA 0.614 4.980 4.350 0.026 0.000 0.268 106 E C -0.807 176.092 176.600 0.498 0.000 0.933 106 E CA -0.948 55.681 56.400 0.381 0.000 0.809 106 E CB 2.490 32.301 29.700 0.185 0.000 1.190 106 E HN 0.266 nan 8.360 nan 0.000 0.406 107 V N 1.745 121.825 119.914 0.276 0.000 2.479 107 V HA 0.350 4.486 4.120 0.026 0.000 0.281 107 V C 0.009 176.122 176.094 0.031 0.000 1.031 107 V CA 0.645 62.908 62.300 -0.060 0.000 1.038 107 V CB -0.314 31.189 31.823 -0.534 0.000 0.981 107 V HN 0.812 nan 8.190 nan 0.000 0.478 108 K N 5.656 126.105 120.400 0.081 0.000 2.185 108 K HA 0.747 5.083 4.320 0.026 0.000 0.271 108 K C -0.499 176.107 176.600 0.010 0.000 1.013 108 K CA 0.193 56.511 56.287 0.051 0.000 0.943 108 K CB 0.976 33.516 32.500 0.067 0.000 0.998 108 K HN 1.404 nan 8.250 nan 0.000 0.468 109 L N 0.000 121.227 121.223 0.006 0.000 2.949 109 L HA 0.000 4.356 4.340 0.026 0.000 0.249 109 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 109 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 109 L HN 0.000 nan 8.230 nan 0.000 0.502