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 3lhp_1_L 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 0.000 176.597 176.600 -0.004 0.000 1.382 1 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 1 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 2 I N 3.943 124.506 120.570 -0.012 0.000 2.307 2 I HA 0.276 4.446 4.170 0.000 0.000 0.289 2 I C -0.202 175.912 176.117 -0.005 0.000 1.021 2 I CA -0.965 60.330 61.300 -0.010 0.000 1.224 2 I CB 1.378 39.363 38.000 -0.024 0.000 1.376 2 I HN 0.223 nan 8.210 nan 0.000 0.470 3 V N 7.775 127.695 119.914 0.009 0.000 2.432 3 V HA 0.278 4.398 4.120 0.000 0.000 0.271 3 V C 0.293 176.402 176.094 0.024 0.000 1.046 3 V CA -0.320 61.991 62.300 0.019 0.000 0.945 3 V CB 1.082 32.920 31.823 0.025 0.000 0.992 3 V HN 0.501 nan 8.190 nan 0.000 0.471 4 L N 5.218 126.454 121.223 0.023 0.000 2.322 4 L HA 0.692 5.032 4.340 0.000 0.000 0.279 4 L C 0.177 177.079 176.870 0.053 0.000 1.036 4 L CA -0.155 54.700 54.840 0.025 0.000 0.807 4 L CB 2.050 44.100 42.059 -0.015 0.000 1.226 4 L HN 0.762 nan 8.230 nan 0.000 0.433 5 T N -0.078 114.515 114.554 0.065 0.000 2.937 5 T HA 0.468 4.818 4.350 0.000 0.000 0.297 5 T C -0.673 174.086 174.700 0.097 0.000 0.991 5 T CA -0.933 61.213 62.100 0.078 0.000 0.990 5 T CB 1.649 70.559 68.868 0.070 0.000 0.991 5 T HN 0.447 nan 8.240 nan 0.000 0.440 6 Q N 1.467 121.331 119.800 0.106 0.000 2.274 6 Q HA 0.706 5.046 4.340 0.000 0.000 0.260 6 Q C -0.519 175.551 176.000 0.117 0.000 0.974 6 Q CA -0.812 55.073 55.803 0.137 0.000 0.876 6 Q CB 1.991 30.822 28.738 0.154 0.000 1.297 6 Q HN 0.818 nan 8.270 nan 0.000 0.446 7 S N 2.312 118.090 115.700 0.129 0.000 2.540 7 S HA 0.662 5.132 4.470 0.000 0.000 0.275 7 S C -2.682 171.970 174.600 0.087 0.000 1.123 7 S CA -1.459 56.797 58.200 0.093 0.000 0.907 7 S CB 1.554 64.802 63.200 0.080 0.000 1.081 7 S HN 0.354 nan 8.310 nan 0.000 0.476 8 P HA 0.285 nan 4.420 nan 0.000 0.286 8 P C 0.974 178.305 177.300 0.052 0.000 1.293 8 P CA -0.094 63.035 63.100 0.047 0.000 0.770 8 P CB 0.101 31.820 31.700 0.031 0.000 1.206 9 G N -0.906 107.920 108.800 0.042 0.000 2.411 9 G HA2 0.034 3.994 3.960 0.000 0.000 0.213 9 G HA3 0.034 3.994 3.960 0.000 0.000 0.213 9 G C 0.109 175.030 174.900 0.035 0.000 1.166 9 G CA 0.728 45.852 45.100 0.040 0.000 0.802 9 G HN 0.558 nan 8.290 nan 0.000 0.533 10 T N -0.999 113.573 114.554 0.031 0.000 2.906 10 T HA 0.625 4.975 4.350 0.000 0.000 0.295 10 T C -1.460 173.255 174.700 0.025 0.000 1.075 10 T CA -0.412 61.706 62.100 0.030 0.000 1.005 10 T CB 2.521 71.404 68.868 0.025 0.000 1.136 10 T HN 0.072 nan 8.240 nan 0.000 0.498 11 Q N 0.970 120.785 119.800 0.026 0.000 2.269 11 Q HA 0.628 4.968 4.340 0.000 0.000 0.263 11 Q C -1.245 174.764 176.000 0.017 0.000 0.983 11 Q CA -0.194 55.618 55.803 0.015 0.000 0.777 11 Q CB 1.290 30.031 28.738 0.006 0.000 1.273 11 Q HN 0.947 nan 8.270 nan 0.000 0.440 12 S N 4.375 120.081 115.700 0.010 0.000 2.594 12 S HA 0.790 5.260 4.470 0.000 0.000 0.322 12 S C -0.812 173.790 174.600 0.004 0.000 1.085 12 S CA -0.347 57.859 58.200 0.011 0.000 1.116 12 S CB 0.313 63.519 63.200 0.011 0.000 0.979 12 S HN 0.507 nan 8.310 nan 0.000 0.465 13 L N 1.282 122.508 121.223 0.004 0.000 2.469 13 L HA 0.594 4.934 4.340 0.000 0.000 0.256 13 L C -0.104 176.766 176.870 -0.001 0.000 1.006 13 L CA -1.006 53.831 54.840 -0.004 0.000 0.832 13 L CB 2.369 44.420 42.059 -0.014 0.000 1.421 13 L HN 0.503 nan 8.230 nan 0.000 0.410 14 S N 0.516 116.212 115.700 -0.006 0.000 2.672 14 S HA 0.500 4.970 4.470 0.000 0.000 0.276 14 S C -2.535 172.060 174.600 -0.009 0.000 1.207 14 S CA -1.124 57.073 58.200 -0.005 0.000 1.002 14 S CB 1.125 64.321 63.200 -0.007 0.000 0.998 14 S HN 0.324 nan 8.310 nan 0.000 0.542 15 P HA 0.247 nan 4.420 nan 0.000 0.268 15 P C 0.859 178.146 177.300 -0.020 0.000 1.204 15 P CA 0.796 63.889 63.100 -0.011 0.000 0.768 15 P CB 0.209 31.906 31.700 -0.006 0.000 0.842 16 G N 1.379 110.161 108.800 -0.032 0.000 2.213 16 G HA2 -0.205 3.755 3.960 0.000 0.000 0.236 16 G HA3 -0.205 3.755 3.960 0.000 0.000 0.236 16 G C 0.190 175.064 174.900 -0.043 0.000 0.991 16 G CA -0.324 44.753 45.100 -0.038 0.000 0.629 16 G HN 0.541 nan 8.290 nan 0.000 0.517 17 E N 0.312 120.488 120.200 -0.040 0.000 2.371 17 E HA 0.391 4.741 4.350 0.000 0.000 0.257 17 E C 0.476 177.040 176.600 -0.060 0.000 1.134 17 E CA -0.584 55.790 56.400 -0.043 0.000 0.919 17 E CB 0.740 30.419 29.700 -0.035 0.000 1.025 17 E HN 0.337 nan 8.360 nan 0.000 0.438 18 R N 0.800 121.263 120.500 -0.062 0.000 2.255 18 R HA 0.436 4.776 4.340 0.000 0.000 0.326 18 R C -1.360 174.890 176.300 -0.082 0.000 0.986 18 R CA -0.327 55.725 56.100 -0.080 0.000 0.847 18 R CB 0.956 31.213 30.300 -0.073 0.000 1.111 18 R HN 0.461 nan 8.270 nan 0.000 0.452 19 A N 3.081 125.837 122.820 -0.107 0.000 2.292 19 A HA 0.406 4.726 4.320 0.000 0.000 0.319 19 A C -0.321 177.177 177.584 -0.144 0.000 1.206 19 A CA -0.531 51.435 52.037 -0.118 0.000 0.835 19 A CB 1.316 20.233 19.000 -0.138 0.000 1.164 19 A HN 0.768 nan 8.150 nan 0.000 0.505 20 T N 1.477 115.957 114.554 -0.123 0.000 2.847 20 T HA 0.621 4.971 4.350 0.000 0.000 0.291 20 T C -0.910 173.719 174.700 -0.118 0.000 0.998 20 T CA -0.437 61.586 62.100 -0.128 0.000 0.967 20 T CB 0.032 68.851 68.868 -0.081 0.000 0.954 20 T HN 0.329 nan 8.240 nan 0.000 0.441 21 L N 3.251 124.365 121.223 -0.182 0.000 2.329 21 L HA 0.727 5.067 4.340 0.000 0.000 0.279 21 L C 0.419 177.314 176.870 0.041 0.000 1.014 21 L CA -0.436 54.339 54.840 -0.108 0.000 0.814 21 L CB 2.126 44.044 42.059 -0.236 0.000 1.257 21 L HN 0.751 nan 8.230 nan 0.000 0.424 22 S N 1.324 117.142 115.700 0.198 0.000 2.537 22 S HA 0.710 5.181 4.470 0.000 0.000 0.301 22 S C -1.203 173.646 174.600 0.416 0.000 1.092 22 S CA -0.497 57.875 58.200 0.286 0.000 1.048 22 S CB 1.158 64.456 63.200 0.164 0.000 1.053 22 S HN 0.745 nan 8.310 nan 0.000 0.501 23 c N 5.666 124.532 118.600 0.444 0.000 2.446 23 c HA 0.780 5.350 4.570 0.000 0.000 0.329 23 c C -0.741 173.528 174.090 0.299 0.000 1.166 23 c CA -0.635 55.866 56.329 0.287 0.000 1.341 23 c CB 0.401 42.943 42.510 0.053 0.000 1.970 23 c HN 1.066 nan 8.230 nan 0.000 0.452 24 R N 4.673 125.294 120.500 0.202 0.000 2.621 24 R HA 0.814 5.154 4.340 0.000 0.000 0.292 24 R C -0.912 175.476 176.300 0.147 0.000 0.969 24 R CA -0.169 56.044 56.100 0.188 0.000 0.887 24 R CB 1.699 32.071 30.300 0.120 0.000 1.180 24 R HN 0.903 nan 8.270 nan 0.000 0.450 25 A N 2.243 125.163 122.820 0.167 0.000 2.317 25 A HA 0.345 4.665 4.320 0.000 0.000 0.327 25 A C 0.811 178.441 177.584 0.078 0.000 1.178 25 A CA -0.505 51.601 52.037 0.115 0.000 0.817 25 A CB 1.479 20.570 19.000 0.151 0.000 1.189 25 A HN 0.990 nan 8.150 nan 0.000 0.489 26 S N 1.426 117.157 115.700 0.051 0.000 2.382 26 S HA -0.131 4.339 4.470 0.000 0.000 0.228 26 S C 0.825 175.444 174.600 0.032 0.000 1.027 26 S CA 1.436 59.658 58.200 0.037 0.000 0.991 26 S CB -0.543 62.674 63.200 0.027 0.000 0.823 26 S HN 0.930 nan 8.310 nan 0.000 0.469 27 Q N 0.265 120.084 119.800 0.033 0.000 2.496 27 Q HA 0.666 5.006 4.340 0.000 0.000 0.286 27 Q C -0.775 175.252 176.000 0.044 0.000 1.103 27 Q CA -0.936 54.884 55.803 0.028 0.000 0.813 27 Q CB 1.409 30.157 28.738 0.016 0.000 1.444 27 Q HN 0.014 nan 8.270 nan 0.000 0.443 28 S N 0.404 116.126 115.700 0.038 0.000 2.537 28 S HA 0.135 4.606 4.470 0.000 0.000 0.286 28 S C -0.100 174.535 174.600 0.058 0.000 1.299 28 S CA -0.566 57.667 58.200 0.055 0.000 1.067 28 S CB 0.152 63.370 63.200 0.029 0.000 0.864 28 S HN 0.402 nan 8.310 nan 0.000 0.494 29 V N 5.850 125.832 119.914 0.113 0.000 2.446 29 V HA 0.262 4.382 4.120 0.000 0.000 0.276 29 V C 1.447 177.544 176.094 0.005 0.000 1.030 29 V CA -0.186 62.138 62.300 0.040 0.000 1.033 29 V CB 0.072 31.911 31.823 0.027 0.000 0.993 29 V HN 1.009 nan 8.190 nan 0.000 0.477 30 G N 4.517 113.291 108.800 -0.044 0.000 2.192 30 G HA2 0.031 3.991 3.960 0.000 0.000 0.258 30 G HA3 0.031 3.991 3.960 0.000 0.000 0.258 30 G C 0.670 175.530 174.900 -0.065 0.000 1.185 30 G CA -0.000 45.072 45.100 -0.045 0.000 0.976 30 G HN 0.912 nan 8.290 nan 0.000 0.446 31 N N 1.361 120.045 118.700 -0.026 0.000 2.714 31 N HA -0.194 4.546 4.740 0.000 0.000 0.250 31 N C 0.407 175.904 175.510 -0.022 0.000 1.117 31 N CA 1.171 54.209 53.050 -0.020 0.000 0.719 31 N CB -0.732 37.738 38.487 -0.027 0.000 1.081 31 N HN 0.809 nan 8.380 nan 0.000 0.557 32 N N -0.952 117.756 118.700 0.015 0.000 2.714 32 N HA -0.192 4.548 4.740 0.000 0.000 0.252 32 N C -0.663 174.781 175.510 -0.110 0.000 1.014 32 N CA 0.883 53.976 53.050 0.072 0.000 0.735 32 N CB -0.492 38.093 38.487 0.164 0.000 0.924 32 N HN 0.377 nan 8.380 nan 0.000 0.540 33 K N 0.559 120.764 120.400 -0.325 0.000 2.307 33 K HA 0.214 4.535 4.320 0.000 0.000 0.240 33 K C 0.267 176.344 176.600 -0.872 0.000 1.214 33 K CA -0.285 55.532 56.287 -0.784 0.000 1.149 33 K CB -0.017 31.794 32.500 -1.148 0.000 1.668 33 K HN 0.251 nan 8.250 nan 0.000 0.314 34 L N 0.805 121.757 121.223 -0.451 0.000 2.329 34 L HA 0.535 4.875 4.340 0.000 0.000 0.279 34 L C -0.694 176.127 176.870 -0.082 0.000 1.014 34 L CA -0.388 54.204 54.840 -0.413 0.000 0.814 34 L CB 1.738 43.275 42.059 -0.870 0.000 1.257 34 L HN 0.424 nan 8.230 nan 0.000 0.424 35 A N 3.503 126.305 122.820 -0.030 0.000 2.356 35 A HA 0.767 5.087 4.320 0.000 0.000 0.323 35 A C -1.963 175.473 177.584 -0.247 0.000 1.119 35 A CA -0.466 51.548 52.037 -0.038 0.000 0.790 35 A CB 0.765 19.744 19.000 -0.035 0.000 1.273 35 A HN 0.720 nan 8.150 nan 0.000 0.452 36 W N 0.453 121.661 121.300 -0.153 0.000 2.600 36 W HA 0.636 5.298 4.660 0.002 0.000 0.325 36 W C -1.262 175.146 176.519 -0.184 0.000 1.034 36 W CA 0.099 57.430 57.345 -0.023 0.000 1.226 36 W CB 1.547 31.029 29.460 0.037 0.000 1.379 36 W HN 0.610 nan 8.180 nan 0.000 0.466 37 Y N 1.425 121.975 120.300 0.416 0.000 2.468 37 Y HA 0.382 4.931 4.550 -0.001 0.000 0.342 37 Y C 0.052 176.065 175.900 0.189 0.000 1.021 37 Y CA -1.286 56.965 58.100 0.252 0.000 1.079 37 Y CB 2.006 40.595 38.460 0.215 0.000 1.226 37 Y HN 0.286 nan 8.280 nan 0.000 0.460 38 Q N 2.654 122.532 119.800 0.129 0.000 2.293 38 Q HA 0.355 4.695 4.340 0.000 0.000 0.261 38 Q C -1.399 174.539 176.000 -0.104 0.000 0.960 38 Q CA -0.828 54.842 55.803 -0.222 0.000 0.882 38 Q CB 1.560 30.115 28.738 -0.306 0.000 1.275 38 Q HN 0.774 nan 8.270 nan 0.000 0.445 39 Q N 4.423 124.131 119.800 -0.155 0.000 2.347 39 Q HA 0.324 4.664 4.340 0.000 0.000 0.265 39 Q C -1.055 174.891 176.000 -0.090 0.000 1.024 39 Q CA -0.562 55.210 55.803 -0.051 0.000 0.731 39 Q CB 1.086 29.866 28.738 0.070 0.000 1.245 39 Q HN 0.632 nan 8.270 nan 0.000 0.472 40 R N 3.130 123.588 120.500 -0.070 0.000 2.679 40 R HA 0.277 4.617 4.340 0.000 0.000 0.269 40 R C -2.262 174.025 176.300 -0.023 0.000 1.076 40 R CA -1.604 54.469 56.100 -0.044 0.000 1.160 40 R CB -0.271 30.016 30.300 -0.022 0.000 1.054 40 R HN 0.451 nan 8.270 nan 0.000 0.507 41 P HA -0.097 nan 4.420 nan 0.000 0.264 41 P C 0.418 177.713 177.300 -0.008 0.000 1.179 41 P CA 1.006 64.103 63.100 -0.005 0.000 0.763 41 P CB 0.310 32.010 31.700 0.000 0.000 0.806 42 G N 1.271 110.065 108.800 -0.010 0.000 2.296 42 G HA2 -0.282 3.678 3.960 0.000 0.000 0.282 42 G HA3 -0.282 3.678 3.960 0.000 0.000 0.282 42 G C -0.045 174.845 174.900 -0.018 0.000 1.014 42 G CA 0.117 45.208 45.100 -0.014 0.000 0.812 42 G HN 0.619 nan 8.290 nan 0.000 0.508 43 Q N -1.209 118.578 119.800 -0.022 0.000 2.423 43 Q HA 0.682 5.022 4.340 0.000 0.000 0.278 43 Q C 0.082 176.060 176.000 -0.036 0.000 1.097 43 Q CA -0.424 55.364 55.803 -0.024 0.000 0.809 43 Q CB 2.152 30.880 28.738 -0.018 0.000 1.391 43 Q HN 0.643 nan 8.270 nan 0.000 0.428 44 A N 2.183 124.980 122.820 -0.038 0.000 2.407 44 A HA 0.500 4.820 4.320 0.000 0.000 0.248 44 A C -2.234 175.325 177.584 -0.042 0.000 1.082 44 A CA -0.917 51.087 52.037 -0.055 0.000 0.785 44 A CB -0.407 18.564 19.000 -0.049 0.000 1.020 44 A HN 0.352 nan 8.150 nan 0.000 0.489 45 P HA 0.159 nan 4.420 nan 0.000 0.267 45 P C -0.376 176.968 177.300 0.074 0.000 1.200 45 P CA 0.080 63.176 63.100 -0.007 0.000 0.772 45 P CB 0.394 32.026 31.700 -0.113 0.000 0.855 46 R N 2.149 122.724 120.500 0.126 0.000 2.534 46 R HA 0.393 4.733 4.340 0.000 0.000 0.301 46 R C -0.900 175.496 176.300 0.161 0.000 0.961 46 R CA -1.167 55.000 56.100 0.110 0.000 0.871 46 R CB 0.948 31.261 30.300 0.022 0.000 1.170 46 R HN 0.357 nan 8.270 nan 0.000 0.446 47 L N 5.248 126.543 121.223 0.121 0.000 2.410 47 L HA 0.126 4.466 4.340 0.000 0.000 0.273 47 L C -0.032 176.788 176.870 -0.084 0.000 1.152 47 L CA 0.732 55.528 54.840 -0.073 0.000 0.855 47 L CB 0.720 42.742 42.059 -0.061 0.000 1.129 47 L HN 0.793 nan 8.230 nan 0.000 0.463 48 L N 5.317 126.467 121.223 -0.123 0.000 2.433 48 L HA 0.350 4.690 4.340 0.000 0.000 0.200 48 L C 0.025 176.906 176.870 0.019 0.000 1.059 48 L CA 0.079 54.856 54.840 -0.105 0.000 0.835 48 L CB 0.056 41.999 42.059 -0.192 0.000 1.076 48 L HN 0.428 nan 8.230 nan 0.000 0.481 49 I N -0.895 119.723 120.570 0.080 0.000 2.865 49 I HA 0.341 4.512 4.170 0.000 0.000 0.302 49 I C -1.282 174.962 176.117 0.211 0.000 1.140 49 I CA -0.721 60.669 61.300 0.149 0.000 1.021 49 I CB 2.188 40.317 38.000 0.215 0.000 1.233 49 I HN 0.041 nan 8.210 nan 0.000 0.427 50 Y N -0.115 120.228 120.300 0.072 0.000 2.625 50 Y HA 0.687 5.236 4.550 -0.001 0.000 0.338 50 Y C 0.605 176.582 175.900 0.129 0.000 1.123 50 Y CA -1.016 57.143 58.100 0.097 0.000 1.046 50 Y CB 1.370 39.867 38.460 0.060 0.000 1.299 50 Y HN 0.787 nan 8.280 nan 0.000 0.464 51 G N 0.921 109.905 108.800 0.307 0.000 2.341 51 G HA2 0.061 4.022 3.960 0.000 0.000 0.292 51 G HA3 0.061 4.022 3.960 0.000 0.000 0.292 51 G C 0.914 175.850 174.900 0.059 0.000 1.021 51 G CA 1.658 46.840 45.100 0.136 0.000 0.905 51 G HN 2.428 nan 8.290 nan 0.000 0.508 52 A N -2.572 120.303 122.820 0.092 0.000 1.699 52 A HA -0.133 4.187 4.320 0.000 0.000 0.227 52 A C 2.218 179.904 177.584 0.169 0.000 0.493 52 A CA 2.838 54.988 52.037 0.187 0.000 1.113 52 A CB -1.780 17.373 19.000 0.256 0.000 1.450 52 A HN 2.360 nan 8.150 nan 0.000 0.714 53 S N -1.331 114.395 115.700 0.043 0.000 2.733 53 S HA 0.537 5.007 4.470 0.000 0.000 0.247 53 S C 0.311 174.843 174.600 -0.114 0.000 1.043 53 S CA 0.879 59.080 58.200 0.000 0.000 1.066 53 S CB 0.285 63.491 63.200 0.010 0.000 1.045 53 S HN 1.096 nan 8.310 nan 0.000 0.586 54 S N 2.589 118.103 115.700 -0.311 0.000 2.499 54 S HA 0.419 4.889 4.470 0.000 0.000 0.275 54 S C -0.181 174.158 174.600 -0.435 0.000 1.257 54 S CA -0.564 57.315 58.200 -0.535 0.000 1.050 54 S CB 0.922 63.438 63.200 -1.141 0.000 0.937 54 S HN 0.426 nan 8.310 nan 0.000 0.490 55 R N 3.742 124.150 120.500 -0.155 0.000 2.255 55 R HA 0.349 4.689 4.340 0.000 0.000 0.326 55 R C -2.494 173.885 176.300 0.131 0.000 0.986 55 R CA -1.839 54.274 56.100 0.022 0.000 0.847 55 R CB 0.601 30.932 30.300 0.051 0.000 1.111 55 R HN 0.393 nan 8.270 nan 0.000 0.452 56 P HA 0.074 nan 4.420 nan 0.000 0.274 56 P C -0.728 176.649 177.300 0.129 0.000 1.231 56 P CA -0.297 62.943 63.100 0.234 0.000 0.790 56 P CB 1.043 32.857 31.700 0.189 0.000 0.951 57 S N 0.385 116.146 115.700 0.102 0.000 2.552 57 S HA 0.348 4.818 4.470 0.000 0.000 0.289 57 S C 1.475 176.115 174.600 0.066 0.000 1.304 57 S CA 1.160 59.405 58.200 0.074 0.000 1.063 57 S CB -0.308 62.927 63.200 0.059 0.000 0.848 57 S HN 0.934 nan 8.310 nan 0.000 0.499 58 G N 1.632 110.472 108.800 0.067 0.000 2.194 58 G HA2 -0.218 3.742 3.960 0.000 0.000 0.236 58 G HA3 -0.218 3.742 3.960 0.000 0.000 0.236 58 G C -0.001 174.949 174.900 0.085 0.000 0.987 58 G CA -0.103 45.036 45.100 0.065 0.000 0.635 58 G HN 0.709 nan 8.290 nan 0.000 0.520 59 V N 1.864 121.840 119.914 0.102 0.000 2.407 59 V HA 0.726 4.846 4.120 0.000 0.000 0.278 59 V C 1.049 177.268 176.094 0.209 0.000 1.037 59 V CA -0.224 62.164 62.300 0.146 0.000 0.900 59 V CB 1.244 33.133 31.823 0.109 0.000 0.983 59 V HN 1.080 nan 8.190 nan 0.000 0.459 60 A N 3.471 126.468 122.820 0.295 0.000 2.483 60 A HA 0.203 4.524 4.320 0.000 0.000 0.238 60 A C 1.057 178.737 177.584 0.160 0.000 1.070 60 A CA 0.166 52.316 52.037 0.188 0.000 0.770 60 A CB 0.030 19.106 19.000 0.126 0.000 1.008 60 A HN 1.045 nan 8.150 nan 0.000 0.497 61 D N 0.564 120.998 120.400 0.057 0.000 2.378 61 D HA -0.162 4.478 4.640 0.000 0.000 0.227 61 D C 1.368 177.642 176.300 -0.044 0.000 1.012 61 D CA 0.892 54.908 54.000 0.028 0.000 0.905 61 D CB -0.203 40.604 40.800 0.012 0.000 0.895 61 D HN 0.732 nan 8.370 nan 0.000 0.532 62 R N -0.129 120.280 120.500 -0.152 0.000 2.235 62 R HA 0.038 4.378 4.340 0.000 0.000 0.213 62 R C -0.135 175.933 176.300 -0.388 0.000 1.059 62 R CA 0.150 56.075 56.100 -0.292 0.000 0.997 62 R CB -0.575 29.488 30.300 -0.395 0.000 0.884 62 R HN 0.101 nan 8.270 nan 0.000 0.462 63 F N 1.995 121.925 119.950 -0.034 0.000 2.410 63 F HA 0.298 4.825 4.527 0.000 0.000 0.348 63 F C 0.563 176.322 175.800 -0.067 0.000 1.106 63 F CA -0.366 57.599 58.000 -0.058 0.000 1.163 63 F CB 1.577 40.566 39.000 -0.018 0.000 1.129 63 F HN 0.082 nan 8.300 nan 0.000 0.516 64 S N 1.864 117.605 115.700 0.070 0.000 2.550 64 S HA 0.878 5.348 4.470 0.000 0.000 0.270 64 S C -0.875 173.689 174.600 -0.060 0.000 1.145 64 S CA -0.704 57.500 58.200 0.007 0.000 0.852 64 S CB 1.704 64.895 63.200 -0.015 0.000 1.119 64 S HN 0.961 nan 8.310 nan 0.000 0.465 65 G N 0.516 109.304 108.800 -0.020 0.000 2.524 65 G HA2 0.782 4.742 3.960 0.000 0.000 0.310 65 G HA3 0.782 4.742 3.960 0.000 0.000 0.310 65 G C -0.653 174.294 174.900 0.078 0.000 1.279 65 G CA -0.323 44.787 45.100 0.016 0.000 0.974 65 G HN 1.758 nan 8.290 nan 0.000 0.484 66 S N -0.770 115.013 115.700 0.139 0.000 2.643 66 S HA 0.931 5.401 4.470 0.000 0.000 0.270 66 S C -0.052 174.648 174.600 0.166 0.000 1.166 66 S CA 0.129 58.399 58.200 0.118 0.000 0.815 66 S CB 1.450 64.675 63.200 0.042 0.000 1.139 66 S HN 2.704 nan 8.310 nan 0.000 0.472 67 G N 0.113 108.944 108.800 0.052 0.000 2.619 67 G HA2 0.424 4.385 3.960 0.000 0.000 0.686 67 G HA3 0.424 4.385 3.960 0.000 0.000 0.686 67 G C -0.421 174.357 174.900 -0.203 0.000 1.256 67 G CA -0.029 45.006 45.100 -0.108 0.000 0.826 67 G HN 2.238 nan 8.290 nan 0.000 0.619 68 S N -0.644 114.798 115.700 -0.430 0.000 2.794 68 S HA 1.024 5.494 4.470 0.000 0.000 0.299 68 S C 1.319 175.586 174.600 -0.555 0.000 1.179 68 S CA 0.565 58.549 58.200 -0.361 0.000 0.838 68 S CB 1.371 64.503 63.200 -0.114 0.000 1.206 68 S HN 2.989 nan 8.310 nan 0.000 0.523 69 G N 1.275 109.944 108.800 -0.218 0.000 2.601 69 G HA2 -0.343 3.617 3.960 0.000 0.000 0.306 69 G HA3 -0.343 3.617 3.960 0.000 0.000 0.306 69 G C 0.723 175.575 174.900 -0.080 0.000 1.172 69 G CA 1.718 46.748 45.100 -0.117 0.000 0.966 69 G HN 2.169 nan 8.290 nan 0.000 0.542 70 T N -2.309 112.159 114.554 -0.143 0.000 3.132 70 T HA 0.508 4.858 4.350 0.000 0.000 0.274 70 T C -0.165 174.504 174.700 -0.053 0.000 1.011 70 T CA 1.055 63.166 62.100 0.019 0.000 0.899 70 T CB 0.782 69.665 68.868 0.025 0.000 1.089 70 T HN 0.663 nan 8.240 nan 0.000 0.543 71 D N 0.375 120.526 120.400 -0.416 0.000 2.575 71 D HA 0.548 5.188 4.640 0.000 0.000 0.250 71 D C -1.533 174.462 176.300 -0.508 0.000 1.279 71 D CA -0.598 53.244 54.000 -0.264 0.000 0.925 71 D CB 0.900 41.606 40.800 -0.156 0.000 1.261 71 D HN 0.154 nan 8.370 nan 0.000 0.567 72 F N 0.951 120.976 119.950 0.125 0.000 2.576 72 F HA 0.631 5.156 4.527 -0.004 0.000 0.313 72 F C 0.257 176.239 175.800 0.304 0.000 1.078 72 F CA -0.635 57.491 58.000 0.210 0.000 0.921 72 F CB 2.704 41.849 39.000 0.241 0.000 1.232 72 F HN -0.031 nan 8.300 nan 0.000 0.459 73 T N 2.968 117.790 114.554 0.447 0.000 2.921 73 T HA 0.524 4.874 4.350 0.000 0.000 0.297 73 T C -1.595 173.060 174.700 -0.075 0.000 1.013 73 T CA -0.474 61.744 62.100 0.196 0.000 0.990 73 T CB 1.816 70.719 68.868 0.057 0.000 1.023 73 T HN 0.475 nan 8.240 nan 0.000 0.447 74 L N 2.815 123.678 121.223 -0.601 0.000 2.307 74 L HA 0.764 5.104 4.340 0.000 0.000 0.284 74 L C -0.471 176.115 176.870 -0.474 0.000 1.023 74 L CA 0.237 54.551 54.840 -0.878 0.000 0.810 74 L CB 1.607 42.582 42.059 -1.808 0.000 1.231 74 L HN 0.646 nan 8.230 nan 0.000 0.423 75 T N 6.406 120.783 114.554 -0.296 0.000 2.824 75 T HA 0.590 4.941 4.350 0.000 0.000 0.282 75 T C -0.369 174.230 174.700 -0.169 0.000 0.993 75 T CA -0.166 61.813 62.100 -0.201 0.000 0.967 75 T CB 0.812 69.599 68.868 -0.136 0.000 0.960 75 T HN 0.449 nan 8.240 nan 0.000 0.441 76 I N 2.865 123.321 120.570 -0.190 0.000 2.359 76 I HA 0.240 4.410 4.170 0.000 0.000 0.284 76 I C 1.531 177.521 176.117 -0.212 0.000 1.018 76 I CA -0.708 60.448 61.300 -0.241 0.000 1.173 76 I CB 1.455 39.317 38.000 -0.229 0.000 1.326 76 I HN 0.687 nan 8.210 nan 0.000 0.462 77 S N 5.331 120.903 115.700 -0.213 0.000 2.355 77 S HA 0.053 4.523 4.470 0.000 0.000 0.222 77 S C 1.012 175.531 174.600 -0.135 0.000 1.031 77 S CA 0.632 58.742 58.200 -0.150 0.000 0.993 77 S CB 0.020 63.141 63.200 -0.131 0.000 0.859 77 S HN 0.587 nan 8.310 nan 0.000 0.453 78 R N 1.263 121.668 120.500 -0.160 0.000 2.472 78 R HA 0.445 4.785 4.340 0.000 0.000 0.294 78 R C -1.312 174.911 176.300 -0.128 0.000 1.243 78 R CA -0.298 55.730 56.100 -0.120 0.000 1.023 78 R CB 0.692 30.933 30.300 -0.099 0.000 1.157 78 R HN 0.358 nan 8.270 nan 0.000 0.530 79 L N 3.386 124.549 121.223 -0.100 0.000 2.559 79 L HA -0.005 4.335 4.340 0.000 0.000 0.274 79 L C 0.821 177.664 176.870 -0.045 0.000 1.205 79 L CA 0.734 55.532 54.840 -0.071 0.000 0.907 79 L CB 0.275 42.311 42.059 -0.038 0.000 1.153 79 L HN 0.205 nan 8.230 nan 0.000 0.490 80 E N 5.119 125.300 120.200 -0.032 0.000 2.242 80 E HA 0.224 4.574 4.350 0.000 0.000 0.275 80 E C -1.703 174.914 176.600 0.028 0.000 1.002 80 E CA -2.091 54.307 56.400 -0.004 0.000 0.841 80 E CB 0.912 30.612 29.700 0.000 0.000 1.109 80 E HN 0.282 nan 8.360 nan 0.000 0.394 81 P HA -0.237 nan 4.420 nan 0.000 0.217 81 P C 1.085 178.419 177.300 0.057 0.000 1.151 81 P CA 1.523 64.645 63.100 0.037 0.000 0.849 81 P CB 0.222 31.939 31.700 0.027 0.000 0.787 82 E N -0.761 119.477 120.200 0.064 0.000 2.472 82 E HA -0.167 4.184 4.350 0.000 0.000 0.200 82 E C 0.651 177.326 176.600 0.125 0.000 1.046 82 E CA 0.946 57.394 56.400 0.080 0.000 0.871 82 E CB -0.907 28.839 29.700 0.077 0.000 0.806 82 E HN 0.307 nan 8.360 nan 0.000 0.533 83 D N 0.664 121.159 120.400 0.157 0.000 2.347 83 D HA -0.047 4.593 4.640 0.000 0.000 0.215 83 D C 0.530 176.985 176.300 0.260 0.000 0.976 83 D CA 0.304 54.463 54.000 0.266 0.000 0.884 83 D CB -0.327 40.625 40.800 0.255 0.000 0.915 83 D HN 0.305 nan 8.370 nan 0.000 0.526 84 F N 1.364 121.407 119.950 0.155 0.000 2.518 84 F HA 0.484 5.011 4.527 0.000 0.000 0.375 84 F C 0.904 176.763 175.800 0.099 0.000 1.097 84 F CA -0.415 57.663 58.000 0.130 0.000 1.108 84 F CB -0.543 38.503 39.000 0.077 0.000 1.078 84 F HN 0.095 nan 8.300 nan 0.000 0.564 85 A N 2.697 125.587 122.820 0.117 0.000 2.515 85 A HA 0.683 5.003 4.320 0.000 0.000 0.292 85 A C -1.023 176.517 177.584 -0.073 0.000 1.065 85 A CA -0.333 51.676 52.037 -0.047 0.000 0.641 85 A CB 0.291 19.162 19.000 -0.215 0.000 1.306 85 A HN 1.590 nan 8.150 nan 0.000 0.441 86 V N 0.542 120.349 119.914 -0.178 0.000 2.567 86 V HA 0.546 4.666 4.120 0.000 0.000 0.289 86 V C -1.146 174.732 176.094 -0.360 0.000 1.049 86 V CA -0.043 62.152 62.300 -0.176 0.000 0.969 86 V CB 1.040 32.740 31.823 -0.206 0.000 0.995 86 V HN 0.680 nan 8.190 nan 0.000 0.471 87 Y N 3.334 123.527 120.300 -0.179 0.000 2.350 87 Y HA 0.642 5.192 4.550 -0.000 0.000 0.338 87 Y C -0.584 175.277 175.900 -0.064 0.000 0.961 87 Y CA -0.739 57.376 58.100 0.025 0.000 1.100 87 Y CB 1.561 40.127 38.460 0.176 0.000 1.179 87 Y HN 0.519 nan 8.280 nan 0.000 0.454 88 Y N 1.561 122.095 120.300 0.391 0.000 2.468 88 Y HA 0.582 5.131 4.550 -0.001 0.000 0.342 88 Y C 0.250 176.286 175.900 0.227 0.000 1.021 88 Y CA -1.469 56.797 58.100 0.278 0.000 1.079 88 Y CB 1.284 39.845 38.460 0.167 0.000 1.226 88 Y HN 0.718 nan 8.280 nan 0.000 0.460 89 c N 1.250 119.866 118.600 0.027 0.000 2.364 89 c HA 0.777 5.347 4.570 0.000 0.000 0.356 89 c C -0.452 173.625 174.090 -0.022 0.000 1.201 89 c CA -0.691 55.393 56.329 -0.409 0.000 2.227 89 c CB 1.055 42.942 42.510 -1.038 0.000 2.387 89 c HN 0.910 nan 8.230 nan 0.000 0.546 90 Q N 1.279 121.013 119.800 -0.111 0.000 2.397 90 Q HA 0.580 4.920 4.340 0.000 0.000 0.275 90 Q C -1.454 174.423 176.000 -0.206 0.000 1.090 90 Q CA -0.181 55.486 55.803 -0.226 0.000 0.809 90 Q CB 2.176 30.766 28.738 -0.247 0.000 1.362 90 Q HN 0.934 nan 8.270 nan 0.000 0.431 91 Q N 1.606 121.265 119.800 -0.235 0.000 2.337 91 Q HA 0.377 4.717 4.340 0.000 0.000 0.266 91 Q C -1.460 174.481 176.000 -0.098 0.000 1.023 91 Q CA -0.531 55.141 55.803 -0.219 0.000 0.829 91 Q CB 0.998 29.586 28.738 -0.250 0.000 1.306 91 Q HN 0.690 nan 8.270 nan 0.000 0.449 92 Y N -0.204 119.997 120.300 -0.166 0.000 2.666 92 Y HA 0.653 5.205 4.550 0.003 0.000 0.264 92 Y C 0.729 176.582 175.900 -0.077 0.000 1.054 92 Y CA -0.845 57.181 58.100 -0.124 0.000 1.121 92 Y CB 0.473 38.868 38.460 -0.108 0.000 1.190 92 Y HN 0.723 nan 8.280 nan 0.000 0.587 93 G N 0.581 109.239 108.800 -0.236 0.000 3.042 93 G HA2 0.220 4.180 3.960 0.000 0.000 0.212 93 G HA3 0.220 4.180 3.960 0.000 0.000 0.212 93 G C 0.151 175.001 174.900 -0.083 0.000 1.166 93 G CA 0.225 45.209 45.100 -0.192 0.000 0.767 93 G HN 0.536 nan 8.290 nan 0.000 0.546 94 Q N -2.202 117.565 119.800 -0.055 0.000 2.626 94 Q HA 0.510 4.850 4.340 0.000 0.000 0.300 94 Q C 0.276 176.268 176.000 -0.013 0.000 0.988 94 Q CA -0.618 55.169 55.803 -0.027 0.000 0.761 94 Q CB 0.977 29.698 28.738 -0.029 0.000 1.494 94 Q HN -0.105 nan 8.270 nan 0.000 0.439 95 S N -0.215 115.480 115.700 -0.008 0.000 2.419 95 S HA -0.064 4.406 4.470 0.000 0.000 0.233 95 S C 0.700 175.293 174.600 -0.011 0.000 1.016 95 S CA 0.630 58.827 58.200 -0.004 0.000 0.974 95 S CB -0.166 63.032 63.200 -0.004 0.000 0.786 95 S HN 0.468 nan 8.310 nan 0.000 0.492 96 L N 2.765 123.978 121.223 -0.018 0.000 2.356 96 L HA 0.377 4.717 4.340 0.000 0.000 0.282 96 L C 0.176 177.021 176.870 -0.042 0.000 1.132 96 L CA -0.163 54.663 54.840 -0.024 0.000 0.923 96 L CB 0.034 42.082 42.059 -0.019 0.000 1.278 96 L HN -0.054 nan 8.230 nan 0.000 0.436 97 S N 3.456 119.123 115.700 -0.055 0.000 2.565 97 S HA 0.666 5.136 4.470 0.000 0.000 0.276 97 S C 0.080 174.589 174.600 -0.151 0.000 1.326 97 S CA 0.152 58.286 58.200 -0.109 0.000 1.045 97 S CB 0.171 63.294 63.200 -0.129 0.000 0.918 97 S HN 0.828 nan 8.310 nan 0.000 0.505 98 T N 2.187 116.614 114.554 -0.211 0.000 2.933 98 T HA 0.651 5.002 4.350 0.000 0.000 0.305 98 T C -0.902 173.653 174.700 -0.241 0.000 1.092 98 T CA -0.685 61.326 62.100 -0.148 0.000 1.008 98 T CB 0.649 69.482 68.868 -0.057 0.000 1.102 98 T HN 0.406 nan 8.240 nan 0.000 0.469 99 F N 0.768 120.691 119.950 -0.045 0.000 2.440 99 F HA 0.693 5.222 4.527 0.003 0.000 0.328 99 F C 1.466 177.270 175.800 0.005 0.000 1.070 99 F CA -0.355 57.622 58.000 -0.038 0.000 1.011 99 F CB 1.402 40.346 39.000 -0.092 0.000 1.226 99 F HN 1.010 nan 8.300 nan 0.000 0.491 100 G N 0.423 109.380 108.800 0.261 0.000 2.651 100 G HA2 0.195 4.155 3.960 0.000 0.000 0.260 100 G HA3 0.195 4.155 3.960 0.000 0.000 0.260 100 G C 0.394 175.468 174.900 0.291 0.000 1.216 100 G CA -0.394 44.827 45.100 0.202 0.000 0.913 100 G HN 0.653 nan 8.290 nan 0.000 0.535 101 Q N -0.454 119.470 119.800 0.207 0.000 2.376 101 Q HA 0.290 4.630 4.340 0.000 0.000 0.206 101 Q C 0.715 176.824 176.000 0.182 0.000 0.921 101 Q CA 1.055 56.976 55.803 0.197 0.000 0.911 101 Q CB 0.297 29.106 28.738 0.119 0.000 1.032 101 Q HN 1.794 nan 8.270 nan 0.000 0.510 102 G N 0.447 109.293 108.800 0.077 0.000 2.841 102 G HA2 -0.066 3.895 3.960 0.000 0.000 0.684 102 G HA3 -0.066 3.895 3.960 0.000 0.000 0.684 102 G C -1.109 173.745 174.900 -0.077 0.000 1.273 102 G CA -0.344 44.627 45.100 -0.215 0.000 0.811 102 G HN 0.094 nan 8.290 nan 0.000 0.631 103 T N 2.041 116.571 114.554 -0.040 0.000 2.779 103 T HA 0.555 4.905 4.350 0.000 0.000 0.280 103 T C 0.299 175.039 174.700 0.066 0.000 0.987 103 T CA -0.478 61.652 62.100 0.050 0.000 0.966 103 T CB 1.435 70.374 68.868 0.119 0.000 0.933 103 T HN 0.707 nan 8.240 nan 0.000 0.442 104 K N 3.499 123.929 120.400 0.051 0.000 2.234 104 K HA 0.518 4.839 4.320 0.000 0.000 0.277 104 K C -0.981 175.681 176.600 0.102 0.000 1.038 104 K CA -0.563 55.769 56.287 0.074 0.000 0.888 104 K CB 0.662 33.183 32.500 0.034 0.000 1.091 104 K HN 0.312 nan 8.250 nan 0.000 0.467 105 V N 5.652 125.668 119.914 0.171 0.000 2.333 105 V HA 0.144 4.264 4.120 0.000 0.000 0.274 105 V C -0.454 175.704 176.094 0.107 0.000 1.028 105 V CA -0.681 61.696 62.300 0.128 0.000 0.851 105 V CB 0.923 32.840 31.823 0.156 0.000 1.000 105 V HN 0.829 nan 8.190 nan 0.000 0.456 106 E N 4.745 124.983 120.200 0.063 0.000 2.174 106 E HA 0.571 4.921 4.350 0.000 0.000 0.282 106 E C -0.545 176.079 176.600 0.041 0.000 0.992 106 E CA -0.655 55.775 56.400 0.050 0.000 0.803 106 E CB 1.875 31.596 29.700 0.035 0.000 1.090 106 E HN 0.385 nan 8.360 nan 0.000 0.396 107 V N 1.674 121.614 119.914 0.043 0.000 3.665 107 V HA 0.722 4.842 4.120 0.000 0.000 0.279 107 V C 0.455 176.563 176.094 0.023 0.000 1.000 107 V CA -0.349 61.970 62.300 0.032 0.000 0.935 107 V CB 0.720 32.566 31.823 0.039 0.000 1.240 107 V HN 0.889 nan 8.190 nan 0.000 0.418 108 K N -1.287 119.123 120.400 0.017 0.000 2.533 108 K HA 0.961 5.281 4.320 0.000 0.000 0.272 108 K C -1.097 175.509 176.600 0.011 0.000 0.985 108 K CA 0.030 56.325 56.287 0.013 0.000 0.876 108 K CB 1.376 33.881 32.500 0.009 0.000 1.452 108 K HN 1.887 nan 8.250 nan 0.000 0.439 109 L N 0.302 121.531 121.223 0.010 0.000 2.386 109 L HA 0.948 5.288 4.340 0.000 0.000 0.271 109 L C 0.842 177.715 176.870 0.006 0.000 0.993 109 L CA -0.762 54.083 54.840 0.008 0.000 0.819 109 L CB 0.392 42.457 42.059 0.009 0.000 1.294 109 L HN 1.908 nan 8.230 nan 0.000 0.414 110 V N 2.406 122.323 119.914 0.005 0.000 2.584 110 V HA 0.420 4.540 4.120 0.000 0.000 0.303 110 V C -0.356 175.740 176.094 0.004 0.000 1.035 110 V CA -0.547 61.755 62.300 0.003 0.000 1.172 110 V CB -0.929 30.896 31.823 0.003 0.000 0.896 110 V HN 1.016 nan 8.190 nan 0.000 0.486 111 P HA 0.000 nan 4.420 nan 0.000 0.216 111 P CA 0.000 63.102 63.100 0.003 0.000 0.800 111 P CB 0.000 31.702 31.700 0.003 0.000 0.726