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 2wjh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKSYEIALIG NPNVGKSTIF NALTGENVYI GNWPGVTVEK KEGEFEYNGE DATA SEQUENCE KFKVVDLPGV YSLTANSIDE IIARDYIINE KPDLVVNIVD ATALERNLYL DATA SEQUENCE TLQLMEMGAN LLLALNKMDL AKSLGIEIDV DKLEKILGVK VVPLSAAKKM DATA SEQUENCE GIEELKKAIS IAVKDL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.228 176.300 -0.121 0.000 1.140 1 M CA 0.000 55.257 55.300 -0.073 0.000 0.988 1 M CB 0.000 32.565 32.600 -0.059 0.000 1.302 2 K N 2.604 122.919 120.400 -0.142 0.000 2.412 2 K HA 0.407 4.728 4.320 0.002 0.000 0.281 2 K C -1.285 175.106 176.600 -0.349 0.000 1.027 2 K CA 0.395 56.533 56.287 -0.249 0.000 0.989 2 K CB 0.642 33.002 32.500 -0.234 0.000 0.935 2 K HN 0.705 nan 8.250 nan 0.000 0.475 3 S N 2.823 118.251 115.700 -0.454 0.000 2.538 3 S HA 0.467 4.938 4.470 0.002 0.000 0.288 3 S C -1.439 172.817 174.600 -0.574 0.000 1.108 3 S CA -0.729 57.211 58.200 -0.433 0.000 0.971 3 S CB 0.817 63.871 63.200 -0.244 0.000 1.041 3 S HN 0.457 nan 8.310 nan 0.000 0.483 4 Y N 0.799 120.882 120.300 -0.362 0.000 2.630 4 Y HA 0.619 5.170 4.550 0.002 0.000 0.337 4 Y C 0.220 176.055 175.900 -0.109 0.000 1.051 4 Y CA -0.974 56.992 58.100 -0.223 0.000 1.121 4 Y CB 1.295 39.604 38.460 -0.251 0.000 1.299 4 Y HN 0.617 nan 8.280 nan 0.000 0.498 5 E N 2.637 122.946 120.200 0.182 0.000 2.218 5 E HA 0.543 4.894 4.350 0.002 0.000 0.263 5 E C -1.552 175.182 176.600 0.223 0.000 0.879 5 E CA -0.548 55.956 56.400 0.172 0.000 0.762 5 E CB 1.370 31.158 29.700 0.147 0.000 1.166 5 E HN 0.641 nan 8.360 nan 0.000 0.415 6 I N 0.352 121.063 120.570 0.234 0.000 2.957 6 I HA 0.937 5.108 4.170 0.002 0.000 0.310 6 I C -1.077 175.180 176.117 0.233 0.000 1.063 6 I CA -0.936 60.503 61.300 0.232 0.000 1.033 6 I CB 2.179 40.316 38.000 0.228 0.000 1.230 6 I HN 0.486 nan 8.210 nan 0.000 0.447 7 A N 5.097 128.041 122.820 0.205 0.000 2.435 7 A HA 0.821 5.142 4.320 0.002 0.000 0.304 7 A C -1.054 176.603 177.584 0.120 0.000 1.064 7 A CA -0.744 51.383 52.037 0.150 0.000 0.727 7 A CB 1.562 20.652 19.000 0.150 0.000 1.284 7 A HN 0.741 nan 8.150 nan 0.000 0.415 8 L N 2.207 123.490 121.223 0.101 0.000 2.317 8 L HA 0.743 5.084 4.340 0.002 0.000 0.281 8 L C -0.439 176.452 176.870 0.035 0.000 1.024 8 L CA -0.475 54.416 54.840 0.085 0.000 0.810 8 L CB 1.542 43.679 42.059 0.130 0.000 1.240 8 L HN 0.740 nan 8.230 nan 0.000 0.427 9 I N 0.727 121.310 120.570 0.021 0.000 2.913 9 I HA 0.849 5.020 4.170 0.002 0.000 0.302 9 I C -0.602 175.503 176.117 -0.019 0.000 1.246 9 I CA -0.141 61.154 61.300 -0.009 0.000 1.010 9 I CB 2.519 40.516 38.000 -0.005 0.000 1.259 9 I HN 0.713 nan 8.210 nan 0.000 0.434 10 G N 3.604 112.373 108.800 -0.052 0.000 2.349 10 G HA2 0.180 4.141 3.960 0.002 0.000 0.294 10 G HA3 0.180 4.141 3.960 0.002 0.000 0.294 10 G C -1.839 172.978 174.900 -0.139 0.000 1.380 10 G CA -0.889 44.171 45.100 -0.067 0.000 0.811 10 G HN 0.529 nan 8.290 nan 0.000 0.519 11 N N 0.813 119.407 118.700 -0.177 0.000 2.344 11 N HA 0.291 5.032 4.740 0.002 0.000 0.236 11 N C -2.421 172.905 175.510 -0.306 0.000 1.279 11 N CA -0.554 52.274 53.050 -0.371 0.000 0.882 11 N CB 0.126 38.442 38.487 -0.285 0.000 1.110 11 N HN 0.159 nan 8.380 nan 0.000 0.436 12 P HA 0.055 nan 4.420 nan 0.000 0.266 12 P C -0.384 176.861 177.300 -0.092 0.000 1.195 12 P CA 0.332 63.315 63.100 -0.195 0.000 0.768 12 P CB 0.105 31.712 31.700 -0.154 0.000 0.838 13 N N -0.787 117.883 118.700 -0.050 0.000 2.776 13 N HA -0.156 4.585 4.740 0.002 0.000 0.249 13 N C 0.320 175.820 175.510 -0.016 0.000 1.111 13 N CA 0.486 53.525 53.050 -0.019 0.000 0.711 13 N CB -1.976 36.514 38.487 0.004 0.000 1.065 13 N HN 0.296 nan 8.380 nan 0.000 0.556 14 V N -3.745 116.152 119.914 -0.028 0.000 3.621 14 V HA 0.602 4.723 4.120 0.002 0.000 0.285 14 V C 1.556 177.644 176.094 -0.010 0.000 1.346 14 V CA 0.831 63.120 62.300 -0.018 0.000 1.104 14 V CB 0.484 32.291 31.823 -0.027 0.000 0.913 14 V HN 0.653 nan 8.190 nan 0.000 0.432 15 G N 1.123 109.919 108.800 -0.007 0.000 2.130 15 G HA2 -0.303 3.658 3.960 0.002 0.000 0.216 15 G HA3 -0.303 3.658 3.960 0.002 0.000 0.216 15 G C 0.706 175.613 174.900 0.012 0.000 0.999 15 G CA 0.549 45.650 45.100 0.002 0.000 0.686 15 G HN 0.596 nan 8.290 nan 0.000 0.515 16 K N 0.374 120.779 120.400 0.008 0.000 2.057 16 K HA -0.035 4.286 4.320 0.002 0.000 0.207 16 K C 2.671 179.312 176.600 0.068 0.000 1.049 16 K CA 2.030 58.333 56.287 0.027 0.000 0.931 16 K CB -0.307 32.192 32.500 -0.002 0.000 0.714 16 K HN 0.344 nan 8.250 nan 0.000 0.440 17 S N -0.415 115.311 115.700 0.043 0.000 2.368 17 S HA -0.124 4.347 4.470 0.002 0.000 0.225 17 S C 1.700 176.378 174.600 0.130 0.000 1.030 17 S CA 1.944 60.189 58.200 0.075 0.000 0.999 17 S CB -0.405 62.810 63.200 0.024 0.000 0.844 17 S HN 0.486 nan 8.310 nan 0.000 0.459 18 T N 2.060 116.657 114.554 0.072 0.000 2.746 18 T HA 0.001 4.352 4.350 0.002 0.000 0.267 18 T C 1.713 176.442 174.700 0.048 0.000 1.039 18 T CA 1.523 63.654 62.100 0.051 0.000 1.142 18 T CB -0.341 68.540 68.868 0.022 0.000 0.866 18 T HN 0.373 nan 8.240 nan 0.000 0.444 19 I N 0.196 120.797 120.570 0.052 0.000 2.315 19 I HA -0.072 4.099 4.170 0.002 0.000 0.248 19 I C 2.062 178.210 176.117 0.051 0.000 1.117 19 I CA 1.021 62.336 61.300 0.025 0.000 1.404 19 I CB -0.289 37.722 38.000 0.018 0.000 1.071 19 I HN 0.149 nan 8.210 nan 0.000 0.419 20 F N 1.991 121.933 119.950 -0.013 0.000 2.126 20 F HA -0.267 4.261 4.527 0.002 0.000 0.299 20 F C 2.315 178.120 175.800 0.008 0.000 1.096 20 F CA 1.756 59.761 58.000 0.007 0.000 1.255 20 F CB -0.340 38.667 39.000 0.013 0.000 0.997 20 F HN 0.084 nan 8.300 nan 0.000 0.479 21 N N 0.705 119.459 118.700 0.091 0.000 2.244 21 N HA -0.108 4.633 4.740 0.002 0.000 0.183 21 N C 1.979 177.427 175.510 -0.103 0.000 1.016 21 N CA 1.305 54.346 53.050 -0.014 0.000 0.866 21 N CB -0.675 37.860 38.487 0.081 0.000 0.980 21 N HN 0.447 nan 8.380 nan 0.000 0.430 22 A N 1.174 123.941 122.820 -0.088 0.000 1.897 22 A HA 0.009 4.330 4.320 0.002 0.000 0.215 22 A C 2.379 179.851 177.584 -0.186 0.000 1.181 22 A CA 0.712 52.681 52.037 -0.113 0.000 0.620 22 A CB -0.665 18.278 19.000 -0.095 0.000 0.821 22 A HN 0.175 nan 8.150 nan 0.000 0.443 23 L N 0.269 121.348 121.223 -0.240 0.000 2.083 23 L HA -0.068 4.273 4.340 0.002 0.000 0.209 23 L C 1.601 178.327 176.870 -0.239 0.000 1.083 23 L CA 1.214 55.838 54.840 -0.360 0.000 0.752 23 L CB -0.730 41.156 42.059 -0.289 0.000 0.899 23 L HN 0.584 nan 8.230 nan 0.000 0.433 24 T N -2.370 112.046 114.554 -0.229 0.000 2.899 24 T HA 0.495 4.846 4.350 0.002 0.000 0.284 24 T C 0.503 175.164 174.700 -0.065 0.000 1.004 24 T CA -0.387 61.627 62.100 -0.143 0.000 1.043 24 T CB 1.770 70.374 68.868 -0.440 0.000 1.013 24 T HN 0.156 nan 8.240 nan 0.000 0.518 25 G N 0.500 109.309 108.800 0.014 0.000 2.570 25 G HA2 0.287 4.248 3.960 0.002 0.000 0.276 25 G HA3 0.287 4.248 3.960 0.002 0.000 0.276 25 G C 0.673 175.573 174.900 0.000 0.000 1.346 25 G CA -0.523 44.591 45.100 0.022 0.000 1.034 25 G HN 0.713 nan 8.290 nan 0.000 0.512 26 E N 0.179 120.388 120.200 0.016 0.000 2.152 26 E HA -0.064 4.287 4.350 0.002 0.000 0.192 26 E C 0.719 177.339 176.600 0.034 0.000 0.983 26 E CA 0.359 56.770 56.400 0.019 0.000 0.818 26 E CB -0.211 29.501 29.700 0.021 0.000 0.758 26 E HN 0.322 nan 8.360 nan 0.000 0.467 27 N N 1.561 120.286 118.700 0.041 0.000 2.498 27 N HA 0.042 4.783 4.740 0.002 0.000 0.277 27 N C -0.764 174.798 175.510 0.086 0.000 1.208 27 N CA 0.155 53.241 53.050 0.060 0.000 1.029 27 N CB 0.764 39.283 38.487 0.054 0.000 1.403 27 N HN -0.140 nan 8.380 nan 0.000 0.500 28 V N 3.047 123.025 119.914 0.107 0.000 2.435 28 V HA 0.176 4.297 4.120 0.002 0.000 0.290 28 V C -0.398 175.809 176.094 0.187 0.000 1.030 28 V CA -0.870 61.531 62.300 0.169 0.000 0.881 28 V CB 1.281 33.226 31.823 0.204 0.000 0.983 28 V HN 0.400 nan 8.190 nan 0.000 0.445 29 Y N 5.984 126.334 120.300 0.084 0.000 2.341 29 Y HA 0.587 5.138 4.550 0.002 0.000 0.340 29 Y C -0.110 175.792 175.900 0.003 0.000 0.997 29 Y CA -0.913 57.205 58.100 0.030 0.000 1.149 29 Y CB 0.963 39.427 38.460 0.006 0.000 1.171 29 Y HN 0.528 nan 8.280 nan 0.000 0.494 30 I N 7.624 127.778 120.570 -0.693 0.000 2.337 30 I HA 0.432 4.603 4.170 0.002 0.000 0.285 30 I C 0.571 176.170 176.117 -0.864 0.000 1.041 30 I CA -0.183 60.763 61.300 -0.590 0.000 1.199 30 I CB 0.515 38.335 38.000 -0.300 0.000 1.370 30 I HN 0.823 nan 8.210 nan 0.000 0.470 31 G N 5.541 113.868 108.800 -0.787 0.000 3.122 31 G HA2 0.486 4.447 3.960 0.002 0.000 0.180 31 G HA3 0.486 4.447 3.960 0.002 0.000 0.180 31 G C -1.025 173.701 174.900 -0.290 0.000 1.279 31 G CA -0.526 44.273 45.100 -0.502 0.000 0.987 31 G HN 0.571 nan 8.290 nan 0.000 0.589 32 N N -1.365 117.220 118.700 -0.193 0.000 2.284 32 N HA 0.198 4.939 4.740 0.002 0.000 0.289 32 N C -1.534 173.888 175.510 -0.147 0.000 1.179 32 N CA -0.780 52.184 53.050 -0.143 0.000 0.774 32 N CB 1.599 40.069 38.487 -0.028 0.000 1.548 32 N HN 0.504 nan 8.380 nan 0.000 0.473 33 W N 0.574 121.879 121.300 0.008 0.000 2.181 33 W HA 0.280 4.942 4.660 0.003 0.000 0.335 33 W C -1.894 174.643 176.519 0.031 0.000 1.310 33 W CA -0.937 56.424 57.345 0.026 0.000 1.226 33 W CB 0.044 29.512 29.460 0.014 0.000 1.155 33 W HN 0.306 nan 8.180 nan 0.000 0.565 34 P HA 0.014 nan 4.420 nan 0.000 0.262 34 P C 0.821 178.206 177.300 0.143 0.000 1.182 34 P CA 1.858 65.058 63.100 0.167 0.000 0.761 34 P CB 0.396 32.192 31.700 0.161 0.000 0.795 35 G N 1.226 110.085 108.800 0.098 0.000 2.225 35 G HA2 -0.186 3.775 3.960 0.002 0.000 0.254 35 G HA3 -0.186 3.775 3.960 0.002 0.000 0.254 35 G C 0.110 175.052 174.900 0.070 0.000 0.988 35 G CA 0.244 45.389 45.100 0.074 0.000 0.625 35 G HN 0.741 nan 8.290 nan 0.000 0.527 36 V N -3.286 116.684 119.914 0.093 0.000 3.156 36 V HA 0.924 5.045 4.120 0.002 0.000 0.311 36 V C 1.016 177.159 176.094 0.081 0.000 1.208 36 V CA 0.699 63.048 62.300 0.081 0.000 1.063 36 V CB 1.392 33.269 31.823 0.088 0.000 1.098 36 V HN 0.963 nan 8.190 nan 0.000 0.452 37 T N -2.091 112.501 114.554 0.064 0.000 3.105 37 T HA 0.260 4.611 4.350 0.002 0.000 0.253 37 T C 0.381 175.119 174.700 0.062 0.000 1.047 37 T CA 0.157 62.286 62.100 0.049 0.000 0.944 37 T CB -0.327 68.557 68.868 0.027 0.000 1.016 37 T HN 0.792 nan 8.240 nan 0.000 0.544 38 V N 2.681 122.661 119.914 0.110 0.000 2.509 38 V HA 0.079 4.200 4.120 0.002 0.000 0.297 38 V C 0.768 176.976 176.094 0.190 0.000 1.014 38 V CA -0.387 62.009 62.300 0.160 0.000 1.127 38 V CB -0.215 31.732 31.823 0.206 0.000 0.925 38 V HN 0.596 nan 8.190 nan 0.000 0.480 39 E N 4.832 125.083 120.200 0.085 0.000 2.376 39 E HA 0.127 4.478 4.350 0.002 0.000 0.266 39 E C -0.035 176.527 176.600 -0.064 0.000 1.009 39 E CA -0.255 56.129 56.400 -0.027 0.000 0.902 39 E CB 0.495 30.156 29.700 -0.065 0.000 0.972 39 E HN 0.650 nan 8.360 nan 0.000 0.439 40 K N 4.617 124.819 120.400 -0.330 0.000 2.483 40 K HA 0.253 4.574 4.320 0.002 0.000 0.256 40 K C -1.046 175.309 176.600 -0.408 0.000 0.961 40 K CA -0.647 55.291 56.287 -0.583 0.000 0.873 40 K CB 0.830 32.542 32.500 -1.313 0.000 1.107 40 K HN 0.336 nan 8.250 nan 0.000 0.432 41 K N 3.225 123.415 120.400 -0.349 0.000 2.138 41 K HA 0.309 4.630 4.320 0.002 0.000 0.263 41 K C -0.856 175.684 176.600 -0.100 0.000 0.965 41 K CA -0.655 55.454 56.287 -0.297 0.000 0.868 41 K CB 1.809 33.953 32.500 -0.594 0.000 1.083 41 K HN 0.608 nan 8.250 nan 0.000 0.443 42 E N 0.318 120.636 120.200 0.197 0.000 2.314 42 E HA 0.529 4.880 4.350 0.002 0.000 0.272 42 E C -0.673 176.164 176.600 0.395 0.000 0.884 42 E CA -0.875 55.716 56.400 0.318 0.000 0.753 42 E CB 2.327 32.154 29.700 0.210 0.000 1.213 42 E HN 0.750 nan 8.360 nan 0.000 0.432 43 G N 1.258 110.239 108.800 0.303 0.000 2.749 43 G HA2 0.638 4.599 3.960 0.002 0.000 0.300 43 G HA3 0.638 4.599 3.960 0.002 0.000 0.300 43 G C -1.504 173.445 174.900 0.081 0.000 1.352 43 G CA -0.634 44.536 45.100 0.118 0.000 0.789 43 G HN 0.564 nan 8.290 nan 0.000 0.509 44 E N -1.703 118.531 120.200 0.057 0.000 2.407 44 E HA 0.665 5.016 4.350 0.002 0.000 0.279 44 E C -1.796 174.899 176.600 0.158 0.000 1.012 44 E CA -1.043 55.397 56.400 0.066 0.000 0.800 44 E CB 2.266 31.982 29.700 0.027 0.000 1.276 44 E HN 0.874 nan 8.360 nan 0.000 0.452 45 F N -1.035 118.977 119.950 0.103 0.000 2.613 45 F HA 0.654 5.182 4.527 0.001 0.000 0.310 45 F C -0.981 174.957 175.800 0.231 0.000 1.085 45 F CA -1.041 57.026 58.000 0.111 0.000 0.945 45 F CB 1.684 40.715 39.000 0.052 0.000 1.298 45 F HN 0.354 nan 8.300 nan 0.000 0.455 46 E N 1.399 121.810 120.200 0.352 0.000 2.191 46 E HA 0.356 4.707 4.350 0.002 0.000 0.278 46 E C -2.087 174.822 176.600 0.514 0.000 0.972 46 E CA -0.920 55.678 56.400 0.330 0.000 0.804 46 E CB 2.468 32.279 29.700 0.185 0.000 1.110 46 E HN 0.699 nan 8.360 nan 0.000 0.394 47 Y N 2.983 123.532 120.300 0.414 0.000 2.396 47 Y HA 0.185 4.736 4.550 0.002 0.000 0.332 47 Y C -0.201 175.864 175.900 0.276 0.000 1.034 47 Y CA -0.862 57.431 58.100 0.323 0.000 1.057 47 Y CB 1.088 39.714 38.460 0.276 0.000 1.220 47 Y HN 0.571 nan 8.280 nan 0.000 0.440 48 N N 4.101 122.560 118.700 -0.402 0.000 2.727 48 N HA -0.197 4.544 4.740 0.002 0.000 0.249 48 N C 0.737 176.254 175.510 0.012 0.000 1.048 48 N CA 1.966 54.867 53.050 -0.247 0.000 0.714 48 N CB -1.149 37.209 38.487 -0.216 0.000 0.959 48 N HN 1.607 nan 8.380 nan 0.000 0.544 49 G N -1.524 107.300 108.800 0.039 0.000 2.179 49 G HA2 -0.298 3.663 3.960 0.002 0.000 0.260 49 G HA3 -0.298 3.663 3.960 0.002 0.000 0.260 49 G C -0.165 174.786 174.900 0.085 0.000 0.977 49 G CA 0.711 45.844 45.100 0.056 0.000 0.641 49 G HN 0.624 nan 8.290 nan 0.000 0.533 50 E N -0.390 119.915 120.200 0.174 0.000 2.277 50 E HA 0.584 4.935 4.350 0.002 0.000 0.266 50 E C -0.317 176.313 176.600 0.048 0.000 0.901 50 E CA -0.958 55.495 56.400 0.088 0.000 0.782 50 E CB 1.852 31.620 29.700 0.113 0.000 1.228 50 E HN 0.171 nan 8.360 nan 0.000 0.424 51 K N 2.172 122.458 120.400 -0.189 0.000 2.185 51 K HA 0.361 4.682 4.320 0.002 0.000 0.269 51 K C -1.482 174.836 176.600 -0.470 0.000 0.987 51 K CA -0.424 55.754 56.287 -0.183 0.000 0.865 51 K CB 0.552 32.974 32.500 -0.129 0.000 1.090 51 K HN 0.363 nan 8.250 nan 0.000 0.450 52 F N 3.952 123.677 119.950 -0.375 0.000 2.403 52 F HA 0.343 4.871 4.527 0.002 0.000 0.355 52 F C -0.169 175.416 175.800 -0.359 0.000 1.119 52 F CA -1.010 56.720 58.000 -0.449 0.000 1.007 52 F CB 1.556 39.991 39.000 -0.941 0.000 1.194 52 F HN 0.261 nan 8.300 nan 0.000 0.443 53 K N 2.998 123.391 120.400 -0.012 0.000 2.276 53 K HA 0.565 4.886 4.320 0.002 0.000 0.283 53 K C -0.807 175.870 176.600 0.128 0.000 1.044 53 K CA -0.585 55.730 56.287 0.047 0.000 0.944 53 K CB 1.396 33.927 32.500 0.052 0.000 1.012 53 K HN 0.320 nan 8.250 nan 0.000 0.472 54 V N 3.315 123.327 119.914 0.164 0.000 2.448 54 V HA 0.276 4.397 4.120 0.002 0.000 0.295 54 V C -0.381 175.888 176.094 0.292 0.000 1.025 54 V CA -1.036 61.409 62.300 0.241 0.000 0.859 54 V CB 1.631 33.605 31.823 0.252 0.000 0.988 54 V HN 0.472 nan 8.190 nan 0.000 0.431 55 V N 3.212 123.268 119.914 0.236 0.000 2.417 55 V HA 0.359 4.481 4.120 0.002 0.000 0.291 55 V C -0.299 175.854 176.094 0.099 0.000 1.024 55 V CA -0.537 61.842 62.300 0.131 0.000 0.861 55 V CB 1.834 33.643 31.823 -0.024 0.000 0.985 55 V HN 0.958 nan 8.190 nan 0.000 0.436 56 D N 4.278 124.683 120.400 0.009 0.000 2.312 56 D HA 0.431 5.072 4.640 0.002 0.000 0.252 56 D C -0.449 175.851 176.300 -0.001 0.000 1.150 56 D CA 0.107 54.048 54.000 -0.099 0.000 0.870 56 D CB 0.799 41.295 40.800 -0.505 0.000 1.153 56 D HN 0.395 nan 8.370 nan 0.000 0.457 57 L N 4.580 125.801 121.223 -0.003 0.000 2.344 57 L HA 0.490 4.831 4.340 0.002 0.000 0.272 57 L C -1.971 174.888 176.870 -0.019 0.000 1.035 57 L CA -2.291 52.554 54.840 0.008 0.000 0.807 57 L CB 1.561 43.568 42.059 -0.086 0.000 1.237 57 L HN 0.334 nan 8.230 nan 0.000 0.442 58 P HA -0.005 nan 4.420 nan 0.000 0.265 58 P C -0.102 177.143 177.300 -0.092 0.000 1.193 58 P CA -0.094 62.966 63.100 -0.066 0.000 0.765 58 P CB 0.405 32.033 31.700 -0.121 0.000 0.823 59 G N 2.359 111.101 108.800 -0.096 0.000 2.340 59 G HA2 0.439 4.400 3.960 0.002 0.000 0.245 59 G HA3 0.439 4.400 3.960 0.002 0.000 0.245 59 G C -0.306 174.482 174.900 -0.185 0.000 1.294 59 G CA -0.090 44.924 45.100 -0.143 0.000 0.896 59 G HN 0.490 nan 8.290 nan 0.000 0.522 60 V N 0.083 119.855 119.914 -0.237 0.000 3.188 60 V HA 0.540 4.661 4.120 0.002 0.000 0.305 60 V C -0.247 175.664 176.094 -0.305 0.000 1.232 60 V CA -1.148 61.023 62.300 -0.216 0.000 1.043 60 V CB 1.328 33.097 31.823 -0.090 0.000 1.068 60 V HN 0.611 nan 8.190 nan 0.000 0.439 61 Y N 0.615 120.915 120.300 0.001 0.000 2.481 61 Y HA 0.588 5.141 4.550 0.004 0.000 0.258 61 Y C 1.229 177.150 175.900 0.035 0.000 1.103 61 Y CA 0.542 58.648 58.100 0.010 0.000 1.287 61 Y CB 0.853 39.314 38.460 0.000 0.000 1.108 61 Y HN 0.779 nan 8.280 nan 0.000 0.529 62 S N -1.055 114.734 115.700 0.150 0.000 2.643 62 S HA 0.519 4.990 4.470 0.002 0.000 0.270 62 S C -0.931 173.704 174.600 0.058 0.000 1.166 62 S CA -0.763 57.508 58.200 0.119 0.000 0.815 62 S CB 1.283 64.564 63.200 0.136 0.000 1.139 62 S HN -0.034 nan 8.310 nan 0.000 0.472 63 L N 1.977 123.226 121.223 0.044 0.000 2.960 63 L HA 0.313 4.654 4.340 0.002 0.000 0.274 63 L C 0.413 177.290 176.870 0.013 0.000 1.327 63 L CA -0.184 54.666 54.840 0.017 0.000 0.860 63 L CB 0.319 42.384 42.059 0.011 0.000 1.239 63 L HN 0.861 nan 8.230 nan 0.000 0.551 64 T N -3.199 111.368 114.554 0.021 0.000 3.269 64 T HA 0.449 4.800 4.350 0.002 0.000 0.269 64 T C 0.998 175.703 174.700 0.009 0.000 0.993 64 T CA 0.159 62.267 62.100 0.014 0.000 0.909 64 T CB 0.731 69.612 68.868 0.022 0.000 1.115 64 T HN 0.309 nan 8.240 nan 0.000 0.543 65 A N 1.514 124.334 122.820 0.001 0.000 2.869 65 A HA -0.203 4.118 4.320 0.002 0.000 0.280 65 A C 1.369 178.953 177.584 0.001 0.000 1.458 65 A CA 0.787 52.821 52.037 -0.005 0.000 0.776 65 A CB -2.534 16.462 19.000 -0.007 0.000 1.028 65 A HN 0.577 nan 8.150 nan 0.000 0.547 66 N N -0.166 118.540 118.700 0.010 0.000 2.398 66 N HA 0.107 4.848 4.740 0.002 0.000 0.188 66 N C 0.481 175.998 175.510 0.013 0.000 1.122 66 N CA 1.169 54.229 53.050 0.016 0.000 0.866 66 N CB 0.178 38.684 38.487 0.032 0.000 0.970 66 N HN 1.389 nan 8.380 nan 0.000 0.462 67 S N -1.467 114.235 115.700 0.002 0.000 2.627 67 S HA 0.207 4.678 4.470 0.002 0.000 0.268 67 S C 0.568 175.155 174.600 -0.022 0.000 1.130 67 S CA -0.775 57.423 58.200 -0.003 0.000 0.819 67 S CB 0.437 63.641 63.200 0.007 0.000 1.100 67 S HN -0.144 nan 8.310 nan 0.000 0.465 68 I N 1.482 122.037 120.570 -0.025 0.000 2.264 68 I HA -0.093 4.078 4.170 0.002 0.000 0.248 68 I C 1.596 177.660 176.117 -0.088 0.000 1.111 68 I CA 2.002 63.275 61.300 -0.045 0.000 1.382 68 I CB -0.658 37.325 38.000 -0.028 0.000 1.060 68 I HN 0.751 nan 8.210 nan 0.000 0.418 69 D N 0.616 120.967 120.400 -0.082 0.000 2.097 69 D HA -0.194 4.447 4.640 0.002 0.000 0.195 69 D C 2.126 178.347 176.300 -0.132 0.000 0.989 69 D CA 1.548 55.476 54.000 -0.121 0.000 0.827 69 D CB -0.257 40.495 40.800 -0.080 0.000 0.966 69 D HN 0.546 nan 8.370 nan 0.000 0.456 70 E N 0.126 120.279 120.200 -0.079 0.000 2.106 70 E HA -0.098 4.253 4.350 0.002 0.000 0.192 70 E C 2.410 178.963 176.600 -0.079 0.000 0.984 70 E CA 0.374 56.736 56.400 -0.063 0.000 0.806 70 E CB -0.002 29.686 29.700 -0.020 0.000 0.750 70 E HN 0.317 nan 8.360 nan 0.000 0.458 71 I N 1.098 121.619 120.570 -0.081 0.000 2.142 71 I HA -0.289 3.882 4.170 0.002 0.000 0.240 71 I C 2.416 178.450 176.117 -0.139 0.000 1.078 71 I CA 1.086 62.336 61.300 -0.084 0.000 1.343 71 I CB -0.226 37.736 38.000 -0.062 0.000 1.046 71 I HN 0.067 nan 8.210 nan 0.000 0.405 72 I N 0.774 121.206 120.570 -0.230 0.000 2.118 72 I HA -0.365 3.806 4.170 0.002 0.000 0.241 72 I C 2.778 178.646 176.117 -0.415 0.000 1.070 72 I CA 1.714 62.755 61.300 -0.431 0.000 1.327 72 I CB -0.534 37.011 38.000 -0.759 0.000 1.034 72 I HN 0.220 nan 8.210 nan 0.000 0.405 73 A N 0.377 123.001 122.820 -0.326 0.000 1.940 73 A HA -0.260 4.061 4.320 0.002 0.000 0.219 73 A C 2.437 179.985 177.584 -0.060 0.000 1.176 73 A CA 2.018 53.933 52.037 -0.203 0.000 0.631 73 A CB -0.650 18.264 19.000 -0.144 0.000 0.814 73 A HN 0.411 nan 8.150 nan 0.000 0.446 74 R N -0.404 120.060 120.500 -0.059 0.000 2.075 74 R HA -0.138 4.203 4.340 0.002 0.000 0.226 74 R C 1.947 178.246 176.300 -0.001 0.000 1.114 74 R CA 1.707 57.798 56.100 -0.014 0.000 0.972 74 R CB -0.411 29.876 30.300 -0.022 0.000 0.869 74 R HN 0.545 nan 8.270 nan 0.000 0.437 75 D N -0.595 119.789 120.400 -0.026 0.000 2.123 75 D HA -0.264 4.377 4.640 0.002 0.000 0.196 75 D C 1.803 178.117 176.300 0.024 0.000 0.992 75 D CA 1.471 55.464 54.000 -0.011 0.000 0.833 75 D CB -0.222 40.563 40.800 -0.025 0.000 0.954 75 D HN 0.378 nan 8.370 nan 0.000 0.455 76 Y N 0.702 120.956 120.300 -0.077 0.000 2.070 76 Y HA -0.187 4.363 4.550 0.001 0.000 0.280 76 Y C 2.125 178.042 175.900 0.029 0.000 1.148 76 Y CA 1.888 59.990 58.100 0.004 0.000 1.125 76 Y CB -0.349 38.111 38.460 0.001 0.000 0.975 76 Y HN 0.038 nan 8.280 nan 0.000 0.492 77 I N 0.178 120.875 120.570 0.211 0.000 2.118 77 I HA -0.329 3.842 4.170 0.002 0.000 0.241 77 I C 2.470 178.576 176.117 -0.018 0.000 1.070 77 I CA 2.070 63.443 61.300 0.121 0.000 1.327 77 I CB -0.647 37.435 38.000 0.138 0.000 1.034 77 I HN 0.477 nan 8.210 nan 0.000 0.405 78 I N -0.453 120.109 120.570 -0.013 0.000 2.315 78 I HA -0.186 3.986 4.170 0.002 0.000 0.248 78 I C 1.959 178.042 176.117 -0.056 0.000 1.117 78 I CA 1.831 63.116 61.300 -0.026 0.000 1.404 78 I CB -0.556 37.436 38.000 -0.014 0.000 1.071 78 I HN 0.156 nan 8.210 nan 0.000 0.419 79 N N 0.354 119.005 118.700 -0.082 0.000 2.402 79 N HA -0.027 4.714 4.740 0.002 0.000 0.174 79 N C 1.566 176.987 175.510 -0.149 0.000 1.027 79 N CA 0.722 53.718 53.050 -0.089 0.000 0.891 79 N CB -0.049 38.407 38.487 -0.053 0.000 1.016 79 N HN 0.462 nan 8.380 nan 0.000 0.439 80 E N 1.221 121.238 120.200 -0.305 0.000 2.318 80 E HA 0.045 4.396 4.350 0.002 0.000 0.193 80 E C -0.171 176.267 176.600 -0.269 0.000 0.998 80 E CA 0.171 56.330 56.400 -0.402 0.000 0.859 80 E CB 0.118 29.226 29.700 -0.987 0.000 0.812 80 E HN 0.264 nan 8.360 nan 0.000 0.492 81 K N 1.279 121.553 120.400 -0.209 0.000 4.007 81 K HA -0.148 4.173 4.320 0.002 0.000 0.279 81 K C -2.443 174.139 176.600 -0.030 0.000 0.919 81 K CA 0.068 56.307 56.287 -0.081 0.000 0.800 81 K CB -1.388 31.084 32.500 -0.046 0.000 1.572 81 K HN 0.164 nan 8.250 nan 0.000 0.443 82 P HA -0.051 nan 4.420 nan 0.000 0.269 82 P C 0.321 177.692 177.300 0.117 0.000 1.217 82 P CA -0.077 63.100 63.100 0.129 0.000 0.783 82 P CB 0.528 32.391 31.700 0.271 0.000 0.898 83 D N -0.284 120.203 120.400 0.145 0.000 2.269 83 D HA 0.009 4.650 4.640 0.002 0.000 0.208 83 D C 0.529 176.897 176.300 0.113 0.000 0.963 83 D CA 1.272 55.358 54.000 0.144 0.000 0.864 83 D CB 0.178 41.119 40.800 0.234 0.000 0.936 83 D HN 0.126 nan 8.370 nan 0.000 0.505 84 L N 0.092 121.391 121.223 0.127 0.000 2.505 84 L HA 0.310 4.651 4.340 0.002 0.000 0.259 84 L C -1.540 175.403 176.870 0.123 0.000 0.952 84 L CA -1.053 53.848 54.840 0.101 0.000 0.840 84 L CB 2.417 44.524 42.059 0.081 0.000 1.358 84 L HN -0.214 nan 8.230 nan 0.000 0.409 85 V N 4.243 124.217 119.914 0.099 0.000 2.417 85 V HA 0.738 4.859 4.120 0.002 0.000 0.291 85 V C -1.190 174.946 176.094 0.070 0.000 1.024 85 V CA -0.417 61.944 62.300 0.102 0.000 0.861 85 V CB 1.874 33.760 31.823 0.106 0.000 0.985 85 V HN 0.551 nan 8.190 nan 0.000 0.436 86 V N 6.106 126.061 119.914 0.070 0.000 2.385 86 V HA 0.368 4.489 4.120 0.002 0.000 0.269 86 V C 0.280 176.396 176.094 0.037 0.000 1.043 86 V CA -0.323 62.004 62.300 0.045 0.000 0.906 86 V CB 0.961 32.810 31.823 0.044 0.000 0.995 86 V HN 0.980 nan 8.190 nan 0.000 0.467 87 N N 5.776 124.491 118.700 0.025 0.000 2.500 87 N HA 0.342 5.083 4.740 0.002 0.000 0.236 87 N C -0.639 174.876 175.510 0.009 0.000 1.022 87 N CA -0.277 52.784 53.050 0.018 0.000 0.935 87 N CB 0.473 38.972 38.487 0.021 0.000 1.147 87 N HN 0.610 nan 8.380 nan 0.000 0.512 88 I N 2.963 123.536 120.570 0.004 0.000 2.371 88 I HA 0.213 4.384 4.170 0.002 0.000 0.290 88 I C -0.172 175.941 176.117 -0.007 0.000 1.028 88 I CA -0.616 60.683 61.300 -0.002 0.000 1.345 88 I CB 1.033 39.033 38.000 -0.000 0.000 1.407 88 I HN 0.120 nan 8.210 nan 0.000 0.501 89 V N 4.871 124.782 119.914 -0.005 0.000 2.680 89 V HA 0.262 4.383 4.120 0.002 0.000 0.309 89 V C -0.330 175.762 176.094 -0.002 0.000 1.052 89 V CA -0.793 61.506 62.300 -0.002 0.000 0.908 89 V CB 2.148 33.974 31.823 0.005 0.000 1.001 89 V HN 0.601 nan 8.190 nan 0.000 0.431 90 D N 2.691 123.091 120.400 0.001 0.000 2.336 90 D HA 0.360 5.001 4.640 0.002 0.000 0.249 90 D C 1.028 177.330 176.300 0.004 0.000 1.213 90 D CA 0.278 54.280 54.000 0.003 0.000 0.870 90 D CB 1.924 42.730 40.800 0.008 0.000 1.076 90 D HN 0.655 nan 8.370 nan 0.000 0.483 91 A N 3.084 125.904 122.820 0.000 0.000 2.032 91 A HA -0.201 4.120 4.320 0.002 0.000 0.221 91 A C 1.928 179.513 177.584 0.001 0.000 1.165 91 A CA 2.235 54.272 52.037 -0.000 0.000 0.645 91 A CB -0.598 18.401 19.000 -0.003 0.000 0.807 91 A HN 0.666 nan 8.150 nan 0.000 0.453 92 T N -4.369 110.187 114.554 0.002 0.000 3.081 92 T HA 0.494 4.845 4.350 0.002 0.000 0.255 92 T C 0.675 175.378 174.700 0.005 0.000 1.113 92 T CA 0.805 62.907 62.100 0.003 0.000 1.082 92 T CB 0.122 68.992 68.868 0.003 0.000 0.939 92 T HN 0.889 nan 8.240 nan 0.000 0.506 93 A N 0.580 123.405 122.820 0.009 0.000 3.308 93 A HA 0.676 4.997 4.320 0.002 0.000 0.275 93 A C 0.898 178.491 177.584 0.014 0.000 0.950 93 A CA -0.555 51.490 52.037 0.013 0.000 0.987 93 A CB -0.127 18.890 19.000 0.028 0.000 1.146 93 A HN 0.303 nan 8.150 nan 0.000 0.488 94 L N 0.001 121.228 121.223 0.007 0.000 2.095 94 L HA 0.053 4.394 4.340 0.002 0.000 0.204 94 L C 2.063 178.936 176.870 0.006 0.000 1.080 94 L CA 2.455 57.300 54.840 0.008 0.000 0.759 94 L CB -0.185 41.878 42.059 0.006 0.000 0.914 94 L HN 0.699 nan 8.230 nan 0.000 0.439 95 E N -0.014 120.183 120.200 -0.005 0.000 2.085 95 E HA -0.308 4.043 4.350 0.002 0.000 0.194 95 E C 2.207 178.781 176.600 -0.043 0.000 0.994 95 E CA 1.508 57.895 56.400 -0.022 0.000 0.801 95 E CB -0.050 29.630 29.700 -0.033 0.000 0.743 95 E HN 0.603 nan 8.360 nan 0.000 0.453 96 R N 0.624 121.105 120.500 -0.031 0.000 2.237 96 R HA -0.063 4.278 4.340 0.002 0.000 0.219 96 R C 1.896 178.208 176.300 0.021 0.000 1.080 96 R CA 1.577 57.657 56.100 -0.034 0.000 0.995 96 R CB -0.537 29.770 30.300 0.010 0.000 0.875 96 R HN 0.099 nan 8.270 nan 0.000 0.462 97 N N 0.748 119.469 118.700 0.035 0.000 2.412 97 N HA -0.076 4.666 4.740 0.002 0.000 0.184 97 N C 1.348 176.901 175.510 0.072 0.000 1.101 97 N CA 0.126 53.210 53.050 0.057 0.000 0.881 97 N CB 0.177 38.687 38.487 0.039 0.000 0.969 97 N HN 0.281 nan 8.380 nan 0.000 0.459 98 L N 1.061 122.320 121.223 0.060 0.000 2.013 98 L HA -0.184 4.157 4.340 0.002 0.000 0.212 98 L C 1.643 178.672 176.870 0.265 0.000 1.073 98 L CA 1.786 56.703 54.840 0.129 0.000 0.753 98 L CB -1.179 40.952 42.059 0.120 0.000 0.890 98 L HN 0.107 nan 8.230 nan 0.000 0.432 99 Y N -0.955 119.365 120.300 0.033 0.000 2.242 99 Y HA -0.152 4.396 4.550 -0.003 0.000 0.291 99 Y C 2.412 178.330 175.900 0.030 0.000 1.137 99 Y CA 0.991 59.109 58.100 0.030 0.000 1.181 99 Y CB -0.996 37.484 38.460 0.034 0.000 0.989 99 Y HN 0.265 nan 8.280 nan 0.000 0.527 100 L N -0.174 121.168 121.223 0.199 0.000 1.989 100 L HA -0.199 4.142 4.340 0.002 0.000 0.211 100 L C 2.176 179.093 176.870 0.079 0.000 1.071 100 L CA 2.390 57.295 54.840 0.109 0.000 0.749 100 L CB -1.288 40.815 42.059 0.074 0.000 0.890 100 L HN 0.140 nan 8.230 nan 0.000 0.431 101 T N -0.038 114.563 114.554 0.080 0.000 2.684 101 T HA -0.181 4.170 4.350 0.002 0.000 0.267 101 T C 1.873 176.603 174.700 0.051 0.000 1.036 101 T CA 1.664 63.799 62.100 0.058 0.000 1.148 101 T CB -0.374 68.527 68.868 0.056 0.000 0.863 101 T HN 0.156 nan 8.240 nan 0.000 0.436 102 L N 1.135 122.396 121.223 0.062 0.000 2.042 102 L HA -0.075 4.266 4.340 0.002 0.000 0.210 102 L C 2.572 179.445 176.870 0.004 0.000 1.076 102 L CA 1.659 56.515 54.840 0.027 0.000 0.749 102 L CB -1.028 41.037 42.059 0.010 0.000 0.893 102 L HN 0.339 nan 8.230 nan 0.000 0.432 103 Q N -1.329 118.478 119.800 0.012 0.000 2.172 103 Q HA -0.111 4.230 4.340 0.002 0.000 0.200 103 Q C 2.332 178.339 176.000 0.013 0.000 0.964 103 Q CA 0.855 56.659 55.803 0.002 0.000 0.855 103 Q CB -0.099 28.645 28.738 0.011 0.000 0.918 103 Q HN 0.441 nan 8.270 nan 0.000 0.444 104 L N -0.103 121.135 121.223 0.025 0.000 2.012 104 L HA -0.228 4.113 4.340 0.002 0.000 0.210 104 L C 2.398 179.281 176.870 0.023 0.000 1.073 104 L CA 1.252 56.108 54.840 0.028 0.000 0.748 104 L CB -0.312 41.768 42.059 0.035 0.000 0.891 104 L HN 0.339 nan 8.230 nan 0.000 0.431 105 M N -0.923 118.688 119.600 0.019 0.000 2.132 105 M HA -0.224 4.257 4.480 0.002 0.000 0.263 105 M C 2.253 178.558 176.300 0.007 0.000 1.065 105 M CA 1.624 56.933 55.300 0.014 0.000 1.122 105 M CB -0.359 32.249 32.600 0.013 0.000 1.365 105 M HN 0.216 nan 8.290 nan 0.000 0.411 106 E N 1.282 121.482 120.200 0.000 0.000 2.077 106 E HA -0.222 4.129 4.350 0.002 0.000 0.193 106 E C 1.898 178.497 176.600 -0.002 0.000 0.989 106 E CA 1.557 57.953 56.400 -0.007 0.000 0.800 106 E CB -0.106 29.583 29.700 -0.019 0.000 0.746 106 E HN 0.614 nan 8.360 nan 0.000 0.452 107 M N -2.040 117.561 119.600 0.002 0.000 2.659 107 M HA 0.238 4.719 4.480 0.002 0.000 0.243 107 M C 1.093 177.398 176.300 0.009 0.000 1.111 107 M CA 1.209 56.511 55.300 0.005 0.000 1.070 107 M CB 0.349 32.954 32.600 0.008 0.000 1.525 107 M HN 0.130 nan 8.290 nan 0.000 0.517 108 G N 1.161 109.967 108.800 0.011 0.000 2.165 108 G HA2 -0.106 3.855 3.960 0.002 0.000 0.226 108 G HA3 -0.106 3.855 3.960 0.002 0.000 0.226 108 G C 0.021 174.934 174.900 0.021 0.000 1.035 108 G CA -0.023 45.085 45.100 0.014 0.000 0.744 108 G HN 0.985 nan 8.290 nan 0.000 0.501 109 A N -0.141 122.696 122.820 0.027 0.000 2.409 109 A HA 0.627 4.948 4.320 0.002 0.000 0.262 109 A C 0.547 178.153 177.584 0.038 0.000 1.113 109 A CA 0.185 52.246 52.037 0.039 0.000 0.790 109 A CB 0.384 19.413 19.000 0.049 0.000 1.046 109 A HN 0.895 nan 8.150 nan 0.000 0.496 110 N N 1.455 120.181 118.700 0.043 0.000 2.452 110 N HA 0.313 5.054 4.740 0.002 0.000 0.266 110 N C -1.030 174.505 175.510 0.042 0.000 1.175 110 N CA 0.174 53.248 53.050 0.040 0.000 0.945 110 N CB 0.167 38.680 38.487 0.044 0.000 1.063 110 N HN 0.458 nan 8.380 nan 0.000 0.472 111 L N 3.350 124.592 121.223 0.032 0.000 2.354 111 L HA 0.721 5.062 4.340 0.002 0.000 0.269 111 L C -1.343 175.539 176.870 0.020 0.000 1.005 111 L CA -1.048 53.810 54.840 0.030 0.000 0.819 111 L CB 1.710 43.785 42.059 0.028 0.000 1.311 111 L HN 0.576 nan 8.230 nan 0.000 0.423 112 L N 3.386 124.620 121.223 0.018 0.000 2.482 112 L HA 0.659 5.000 4.340 0.002 0.000 0.263 112 L C -1.971 174.902 176.870 0.005 0.000 0.957 112 L CA -0.335 54.508 54.840 0.005 0.000 0.836 112 L CB 1.956 44.012 42.059 -0.006 0.000 1.324 112 L HN 0.392 nan 8.230 nan 0.000 0.406 113 L N 4.371 125.594 121.223 -0.001 0.000 2.296 113 L HA 0.855 5.196 4.340 0.002 0.000 0.286 113 L C -0.040 176.823 176.870 -0.011 0.000 1.023 113 L CA -0.241 54.599 54.840 -0.000 0.000 0.812 113 L CB 1.558 43.619 42.059 0.003 0.000 1.223 113 L HN 0.793 nan 8.230 nan 0.000 0.421 114 A N 4.055 126.868 122.820 -0.011 0.000 2.258 114 A HA 0.637 4.958 4.320 0.002 0.000 0.316 114 A C -0.901 176.675 177.584 -0.014 0.000 1.279 114 A CA -0.463 51.562 52.037 -0.020 0.000 0.876 114 A CB 0.508 19.493 19.000 -0.025 0.000 1.170 114 A HN 0.558 nan 8.150 nan 0.000 0.520 115 L N 3.248 124.461 121.223 -0.016 0.000 2.270 115 L HA 0.387 4.728 4.340 0.002 0.000 0.286 115 L C -0.083 176.779 176.870 -0.014 0.000 1.059 115 L CA -0.024 54.809 54.840 -0.011 0.000 0.839 115 L CB 0.185 42.238 42.059 -0.009 0.000 1.221 115 L HN 0.781 nan 8.230 nan 0.000 0.431 116 N N 2.900 121.593 118.700 -0.012 0.000 2.476 116 N HA 0.359 5.100 4.740 0.002 0.000 0.276 116 N C -0.347 175.157 175.510 -0.009 0.000 1.204 116 N CA -0.308 52.735 53.050 -0.012 0.000 0.974 116 N CB 0.894 39.374 38.487 -0.011 0.000 1.204 116 N HN 0.429 nan 8.380 nan 0.000 0.543 117 K N 0.377 120.772 120.400 -0.009 0.000 3.069 117 K HA -0.190 4.131 4.320 0.002 0.000 0.267 117 K C 0.686 177.282 176.600 -0.007 0.000 1.082 117 K CA 0.284 56.567 56.287 -0.007 0.000 0.782 117 K CB -0.972 31.526 32.500 -0.004 0.000 1.230 117 K HN 0.522 nan 8.250 nan 0.000 0.488 118 M N 0.589 120.184 119.600 -0.009 0.000 2.108 118 M HA -0.172 4.309 4.480 0.002 0.000 0.261 118 M C 2.054 178.349 176.300 -0.007 0.000 1.066 118 M CA 2.244 57.539 55.300 -0.008 0.000 1.107 118 M CB -0.811 31.782 32.600 -0.011 0.000 1.356 118 M HN 0.389 nan 8.290 nan 0.000 0.406 119 D N 0.323 120.718 120.400 -0.008 0.000 2.133 119 D HA -0.220 4.421 4.640 0.002 0.000 0.195 119 D C 2.111 178.408 176.300 -0.005 0.000 0.997 119 D CA 1.262 55.257 54.000 -0.007 0.000 0.840 119 D CB -0.968 39.827 40.800 -0.008 0.000 0.947 119 D HN 0.355 nan 8.370 nan 0.000 0.452 120 L N 0.315 121.536 121.223 -0.005 0.000 2.056 120 L HA -0.102 4.239 4.340 0.002 0.000 0.207 120 L C 2.667 179.535 176.870 -0.003 0.000 1.078 120 L CA 1.429 56.267 54.840 -0.003 0.000 0.749 120 L CB -0.440 41.618 42.059 -0.002 0.000 0.901 120 L HN 0.102 nan 8.230 nan 0.000 0.433 121 A N 0.115 122.933 122.820 -0.003 0.000 1.908 121 A HA -0.301 4.020 4.320 0.002 0.000 0.218 121 A C 2.287 179.869 177.584 -0.003 0.000 1.181 121 A CA 2.102 54.138 52.037 -0.003 0.000 0.627 121 A CB -0.479 18.519 19.000 -0.003 0.000 0.818 121 A HN 0.442 nan 8.150 nan 0.000 0.445 122 K N 0.504 120.901 120.400 -0.004 0.000 2.009 122 K HA -0.194 4.127 4.320 0.002 0.000 0.210 122 K C 2.257 178.855 176.600 -0.003 0.000 1.049 122 K CA 2.198 58.483 56.287 -0.004 0.000 0.929 122 K CB -0.312 32.185 32.500 -0.005 0.000 0.714 122 K HN 0.563 nan 8.250 nan 0.000 0.440 123 S N -0.089 115.609 115.700 -0.003 0.000 2.423 123 S HA -0.089 4.382 4.470 0.002 0.000 0.231 123 S C 1.506 176.105 174.600 -0.003 0.000 1.014 123 S CA 0.781 58.979 58.200 -0.003 0.000 0.965 123 S CB -0.103 63.095 63.200 -0.003 0.000 0.785 123 S HN 0.247 nan 8.310 nan 0.000 0.495 124 L N 1.690 122.912 121.223 -0.003 0.000 2.611 124 L HA 0.437 4.778 4.340 0.002 0.000 0.229 124 L C 1.707 178.576 176.870 -0.003 0.000 1.137 124 L CA 0.406 55.245 54.840 -0.002 0.000 0.901 124 L CB -0.904 41.154 42.059 -0.002 0.000 1.098 124 L HN 0.547 nan 8.230 nan 0.000 0.456 125 G N 0.648 109.446 108.800 -0.003 0.000 2.283 125 G HA2 -0.317 3.644 3.960 0.002 0.000 0.280 125 G HA3 -0.317 3.644 3.960 0.002 0.000 0.280 125 G C 0.400 175.298 174.900 -0.003 0.000 1.029 125 G CA 0.288 45.386 45.100 -0.003 0.000 0.840 125 G HN 0.359 nan 8.290 nan 0.000 0.505 126 I N 0.841 121.410 120.570 -0.003 0.000 2.297 126 I HA 0.246 4.417 4.170 0.002 0.000 0.291 126 I C 0.259 176.374 176.117 -0.002 0.000 1.033 126 I CA -0.586 60.712 61.300 -0.003 0.000 1.253 126 I CB 0.879 38.878 38.000 -0.002 0.000 1.396 126 I HN 0.005 nan 8.210 nan 0.000 0.476 127 E N 5.817 126.016 120.200 -0.002 0.000 2.301 127 E HA 0.402 4.753 4.350 0.002 0.000 0.275 127 E C -0.836 175.763 176.600 -0.002 0.000 1.030 127 E CA -0.625 55.774 56.400 -0.002 0.000 0.852 127 E CB 2.721 32.419 29.700 -0.002 0.000 1.060 127 E HN 0.374 nan 8.360 nan 0.000 0.401 128 I N 1.722 122.291 120.570 -0.002 0.000 2.498 128 I HA 0.205 4.376 4.170 0.002 0.000 0.290 128 I C -1.029 175.088 176.117 -0.001 0.000 1.032 128 I CA -0.626 60.673 61.300 -0.001 0.000 1.073 128 I CB 1.785 39.784 38.000 -0.001 0.000 1.251 128 I HN 0.126 nan 8.210 nan 0.000 0.426 129 D N 6.058 126.458 120.400 0.000 0.000 2.456 129 D HA 0.234 4.875 4.640 0.002 0.000 0.219 129 D C 0.745 177.046 176.300 0.001 0.000 1.126 129 D CA -0.051 53.949 54.000 0.001 0.000 0.890 129 D CB 1.149 41.950 40.800 0.002 0.000 1.025 129 D HN 0.395 nan 8.370 nan 0.000 0.511 130 V N 3.488 123.402 119.914 -0.001 0.000 2.379 130 V HA -0.155 3.966 4.120 0.002 0.000 0.245 130 V C 1.705 177.799 176.094 -0.000 0.000 1.044 130 V CA 1.363 63.663 62.300 -0.001 0.000 1.036 130 V CB -0.208 31.613 31.823 -0.004 0.000 0.664 130 V HN 0.544 nan 8.190 nan 0.000 0.453 131 D N 0.254 120.654 120.400 -0.000 0.000 2.149 131 D HA -0.234 4.407 4.640 0.002 0.000 0.198 131 D C 2.084 178.386 176.300 0.003 0.000 0.990 131 D CA 1.568 55.569 54.000 0.001 0.000 0.839 131 D CB -0.103 40.697 40.800 0.001 0.000 0.948 131 D HN 0.470 nan 8.370 nan 0.000 0.460 132 K N 0.812 121.214 120.400 0.003 0.000 2.103 132 K HA -0.048 4.274 4.320 0.002 0.000 0.204 132 K C 2.332 178.936 176.600 0.007 0.000 1.052 132 K CA 0.380 56.670 56.287 0.005 0.000 0.945 132 K CB -0.080 32.423 32.500 0.005 0.000 0.722 132 K HN 0.051 nan 8.250 nan 0.000 0.443 133 L N 1.057 122.284 121.223 0.006 0.000 2.017 133 L HA -0.181 4.160 4.340 0.002 0.000 0.208 133 L C 2.344 179.218 176.870 0.008 0.000 1.073 133 L CA 1.580 56.425 54.840 0.009 0.000 0.745 133 L CB -0.310 41.754 42.059 0.008 0.000 0.894 133 L HN 0.350 nan 8.230 nan 0.000 0.432 134 E N -0.352 119.851 120.200 0.005 0.000 2.085 134 E HA -0.282 4.069 4.350 0.002 0.000 0.194 134 E C 2.166 178.770 176.600 0.006 0.000 0.994 134 E CA 1.157 57.560 56.400 0.005 0.000 0.801 134 E CB -0.006 29.695 29.700 0.002 0.000 0.743 134 E HN 0.283 nan 8.360 nan 0.000 0.453 135 K N 1.028 121.431 120.400 0.006 0.000 2.025 135 K HA -0.146 4.175 4.320 0.002 0.000 0.207 135 K C 2.157 178.762 176.600 0.008 0.000 1.049 135 K CA 0.995 57.286 56.287 0.007 0.000 0.933 135 K CB -0.150 32.354 32.500 0.006 0.000 0.714 135 K HN 0.098 nan 8.250 nan 0.000 0.438 136 I N 1.260 121.835 120.570 0.010 0.000 2.163 136 I HA -0.312 3.859 4.170 0.002 0.000 0.243 136 I C 2.157 178.282 176.117 0.013 0.000 1.085 136 I CA 1.312 62.619 61.300 0.012 0.000 1.347 136 I CB -0.139 37.870 38.000 0.014 0.000 1.044 136 I HN 0.180 nan 8.210 nan 0.000 0.408 137 L N 0.011 121.242 121.223 0.014 0.000 2.446 137 L HA 0.176 4.517 4.340 0.002 0.000 0.219 137 L C 1.588 178.466 176.870 0.012 0.000 1.116 137 L CA 0.538 55.387 54.840 0.015 0.000 0.844 137 L CB -0.476 41.593 42.059 0.017 0.000 0.970 137 L HN 0.489 nan 8.230 nan 0.000 0.457 138 G N 1.462 110.268 108.800 0.010 0.000 2.225 138 G HA2 -0.254 3.707 3.960 0.002 0.000 0.267 138 G HA3 -0.254 3.707 3.960 0.002 0.000 0.267 138 G C 0.174 175.079 174.900 0.009 0.000 1.024 138 G CA 0.517 45.623 45.100 0.009 0.000 0.784 138 G HN 0.341 nan 8.290 nan 0.000 0.507 139 V N -4.227 115.692 119.914 0.008 0.000 2.914 139 V HA 0.927 5.048 4.120 0.002 0.000 0.314 139 V C 0.118 176.213 176.094 0.003 0.000 1.084 139 V CA -2.126 60.178 62.300 0.007 0.000 0.963 139 V CB 1.955 33.784 31.823 0.010 0.000 1.025 139 V HN 0.086 nan 8.190 nan 0.000 0.432 140 K N 2.046 122.445 120.400 -0.001 0.000 2.326 140 K HA 0.608 4.930 4.320 0.002 0.000 0.275 140 K C -0.633 175.962 176.600 -0.009 0.000 1.018 140 K CA -0.113 56.170 56.287 -0.007 0.000 0.962 140 K CB 1.168 33.660 32.500 -0.014 0.000 0.953 140 K HN 0.702 nan 8.250 nan 0.000 0.475 141 V N 3.390 123.298 119.914 -0.011 0.000 2.444 141 V HA 0.324 4.445 4.120 0.002 0.000 0.294 141 V C -0.799 175.284 176.094 -0.019 0.000 1.022 141 V CA -0.997 61.296 62.300 -0.012 0.000 0.850 141 V CB 1.918 33.737 31.823 -0.006 0.000 0.992 141 V HN 0.383 nan 8.190 nan 0.000 0.426 142 V N 7.457 127.355 119.914 -0.026 0.000 2.313 142 V HA 0.385 4.506 4.120 0.002 0.000 0.278 142 V C -2.377 173.699 176.094 -0.031 0.000 1.017 142 V CA -1.965 60.314 62.300 -0.035 0.000 0.823 142 V CB 1.542 33.334 31.823 -0.053 0.000 1.010 142 V HN 0.715 nan 8.190 nan 0.000 0.443 143 P HA 0.531 nan 4.420 nan 0.000 0.280 143 P C -1.151 176.132 177.300 -0.029 0.000 1.244 143 P CA -0.201 62.885 63.100 -0.023 0.000 0.784 143 P CB 1.137 32.826 31.700 -0.018 0.000 0.913 144 L N -0.642 120.565 121.223 -0.027 0.000 2.765 144 L HA 0.716 5.057 4.340 0.002 0.000 0.263 144 L C -0.686 176.170 176.870 -0.024 0.000 1.068 144 L CA -0.966 53.856 54.840 -0.031 0.000 0.903 144 L CB 0.132 42.166 42.059 -0.042 0.000 1.512 144 L HN 0.118 nan 8.230 nan 0.000 0.404 145 S N -0.287 115.398 115.700 -0.025 0.000 2.279 145 S HA 0.626 5.097 4.470 0.002 0.000 0.176 145 S C 0.860 175.446 174.600 -0.023 0.000 1.554 145 S CA 0.030 58.218 58.200 -0.020 0.000 1.242 145 S CB 1.115 64.305 63.200 -0.016 0.000 1.163 145 S HN 1.049 nan 8.310 nan 0.000 0.449 146 A N 2.199 125.005 122.820 -0.024 0.000 1.940 146 A HA -0.017 4.304 4.320 0.002 0.000 0.219 146 A C 2.195 179.766 177.584 -0.020 0.000 1.176 146 A CA 1.901 53.922 52.037 -0.027 0.000 0.631 146 A CB -0.643 18.343 19.000 -0.023 0.000 0.814 146 A HN 0.846 nan 8.150 nan 0.000 0.446 147 A N -1.323 121.489 122.820 -0.014 0.000 2.119 147 A HA 0.019 4.340 4.320 0.002 0.000 0.217 147 A C 1.669 179.246 177.584 -0.011 0.000 1.153 147 A CA 1.646 53.677 52.037 -0.010 0.000 0.692 147 A CB -0.139 18.858 19.000 -0.006 0.000 0.799 147 A HN 0.286 nan 8.150 nan 0.000 0.458 148 K N -0.392 119.999 120.400 -0.014 0.000 2.437 148 K HA 0.236 4.557 4.320 0.002 0.000 0.205 148 K C 0.060 176.649 176.600 -0.018 0.000 1.026 148 K CA -0.068 56.210 56.287 -0.014 0.000 1.153 148 K CB -0.044 32.449 32.500 -0.013 0.000 0.863 148 K HN 0.428 nan 8.250 nan 0.000 0.502 149 K N -0.243 120.144 120.400 -0.022 0.000 3.035 149 K HA -0.226 4.095 4.320 0.002 0.000 0.262 149 K C -0.483 176.099 176.600 -0.031 0.000 1.024 149 K CA 0.436 56.706 56.287 -0.028 0.000 0.748 149 K CB -1.028 31.457 32.500 -0.024 0.000 1.247 149 K HN 0.127 nan 8.250 nan 0.000 0.482 150 M N 0.027 119.609 119.600 -0.031 0.000 2.114 150 M HA 0.351 4.832 4.480 0.002 0.000 0.332 150 M C 0.816 177.092 176.300 -0.041 0.000 1.014 150 M CA 0.784 56.065 55.300 -0.031 0.000 0.956 150 M CB 1.687 34.272 32.600 -0.024 0.000 1.551 150 M HN 0.324 nan 8.290 nan 0.000 0.427 151 G N 3.858 112.631 108.800 -0.046 0.000 2.141 151 G HA2 -0.203 3.759 3.960 0.002 0.000 0.242 151 G HA3 -0.203 3.759 3.960 0.002 0.000 0.242 151 G C 0.637 175.487 174.900 -0.083 0.000 0.982 151 G CA 0.198 45.264 45.100 -0.056 0.000 0.662 151 G HN 0.636 nan 8.290 nan 0.000 0.527 152 I N 1.485 121.999 120.570 -0.093 0.000 2.315 152 I HA -0.067 4.104 4.170 0.002 0.000 0.248 152 I C 2.606 178.619 176.117 -0.174 0.000 1.117 152 I CA 1.962 63.179 61.300 -0.139 0.000 1.404 152 I CB -0.861 37.058 38.000 -0.136 0.000 1.071 152 I HN 0.454 nan 8.210 nan 0.000 0.419 153 E N 1.089 121.218 120.200 -0.118 0.000 2.077 153 E HA -0.215 4.136 4.350 0.002 0.000 0.193 153 E C 1.740 178.266 176.600 -0.123 0.000 0.989 153 E CA 0.955 57.299 56.400 -0.093 0.000 0.800 153 E CB -0.455 29.231 29.700 -0.023 0.000 0.746 153 E HN 0.561 nan 8.360 nan 0.000 0.452 154 E N 1.130 121.268 120.200 -0.104 0.000 2.058 154 E HA -0.174 4.177 4.350 0.002 0.000 0.194 154 E C 2.308 178.811 176.600 -0.161 0.000 0.997 154 E CA 0.624 56.961 56.400 -0.105 0.000 0.801 154 E CB -0.491 29.163 29.700 -0.076 0.000 0.746 154 E HN 0.146 nan 8.360 nan 0.000 0.450 155 L N 1.895 123.012 121.223 -0.177 0.000 1.989 155 L HA -0.197 4.145 4.340 0.002 0.000 0.211 155 L C 2.107 178.787 176.870 -0.317 0.000 1.071 155 L CA 1.946 56.663 54.840 -0.205 0.000 0.749 155 L CB -0.509 41.437 42.059 -0.188 0.000 0.890 155 L HN -0.034 nan 8.230 nan 0.000 0.431 156 K N -0.640 119.494 120.400 -0.444 0.000 2.063 156 K HA -0.247 4.074 4.320 0.002 0.000 0.208 156 K C 2.208 178.273 176.600 -0.893 0.000 1.048 156 K CA 1.830 57.695 56.287 -0.704 0.000 0.928 156 K CB -0.229 31.801 32.500 -0.783 0.000 0.713 156 K HN 0.312 nan 8.250 nan 0.000 0.442 157 K N 0.858 120.839 120.400 -0.697 0.000 2.025 157 K HA -0.114 4.208 4.320 0.002 0.000 0.207 157 K C 2.159 178.580 176.600 -0.298 0.000 1.049 157 K CA 1.195 57.171 56.287 -0.518 0.000 0.933 157 K CB -0.106 32.314 32.500 -0.133 0.000 0.714 157 K HN 0.120 nan 8.250 nan 0.000 0.438 158 A N 1.386 124.069 122.820 -0.228 0.000 1.908 158 A HA -0.159 4.162 4.320 0.002 0.000 0.218 158 A C 2.092 179.583 177.584 -0.156 0.000 1.181 158 A CA 1.547 53.497 52.037 -0.145 0.000 0.627 158 A CB -0.607 18.325 19.000 -0.114 0.000 0.818 158 A HN 0.368 nan 8.150 nan 0.000 0.445 159 I N 0.559 120.994 120.570 -0.226 0.000 2.179 159 I HA -0.278 3.893 4.170 0.002 0.000 0.242 159 I C 2.942 178.929 176.117 -0.216 0.000 1.088 159 I CA 1.705 62.882 61.300 -0.205 0.000 1.357 159 I CB -0.244 37.617 38.000 -0.231 0.000 1.051 159 I HN 0.542 nan 8.210 nan 0.000 0.409 160 S N 0.851 116.355 115.700 -0.327 0.000 2.399 160 S HA -0.143 4.328 4.470 0.002 0.000 0.231 160 S C 1.969 176.571 174.600 0.003 0.000 1.022 160 S CA 0.956 59.104 58.200 -0.086 0.000 0.983 160 S CB -0.713 62.514 63.200 0.045 0.000 0.803 160 S HN 0.410 nan 8.310 nan 0.000 0.480 161 I N 2.001 122.549 120.570 -0.037 0.000 2.193 161 I HA -0.050 4.121 4.170 0.002 0.000 0.240 161 I C 3.054 179.157 176.117 -0.023 0.000 1.084 161 I CA 1.068 62.363 61.300 -0.008 0.000 1.365 161 I CB -0.608 37.387 38.000 -0.009 0.000 1.064 161 I HN 0.426 nan 8.210 nan 0.000 0.410 162 A N 0.467 123.262 122.820 -0.042 0.000 2.070 162 A HA -0.158 4.163 4.320 0.002 0.000 0.220 162 A C 2.312 179.876 177.584 -0.034 0.000 1.159 162 A CA 1.794 53.814 52.037 -0.029 0.000 0.656 162 A CB -0.959 18.025 19.000 -0.027 0.000 0.800 162 A HN 0.428 nan 8.150 nan 0.000 0.453 163 V N -2.831 117.031 119.914 -0.086 0.000 2.871 163 V HA -0.061 4.060 4.120 0.002 0.000 0.256 163 V C 1.292 177.343 176.094 -0.072 0.000 1.082 163 V CA 0.922 63.130 62.300 -0.153 0.000 1.105 163 V CB -0.705 30.793 31.823 -0.541 0.000 0.713 163 V HN 0.318 nan 8.190 nan 0.000 0.473 164 K N 1.197 121.577 120.400 -0.033 0.000 3.065 164 K HA 0.319 4.640 4.320 0.002 0.000 0.355 164 K C -0.257 176.366 176.600 0.038 0.000 1.026 164 K CA 0.129 56.441 56.287 0.042 0.000 1.177 164 K CB -0.284 32.245 32.500 0.049 0.000 1.076 164 K HN 0.455 nan 8.250 nan 0.000 0.456 165 D N -0.938 119.485 120.400 0.038 0.000 2.722 165 D HA 0.277 4.918 4.640 0.002 0.000 0.231 165 D C -1.217 175.100 176.300 0.027 0.000 1.218 165 D CA -0.449 53.570 54.000 0.031 0.000 0.753 165 D CB 1.707 42.528 40.800 0.034 0.000 1.471 165 D HN 0.249 nan 8.370 nan 0.000 0.455 166 L N 0.000 121.236 121.223 0.022 0.000 2.949 166 L HA 0.000 4.341 4.340 0.002 0.000 0.249 166 L CA 0.000 54.852 54.840 0.019 0.000 0.813 166 L CB 0.000 42.069 42.059 0.017 0.000 0.961 166 L HN 0.000 nan 8.230 nan 0.000 0.502