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 3ilu_1_H DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLSE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.623 176.600 0.038 0.000 0.988 4 K CA 0.000 56.299 56.287 0.021 0.000 0.838 4 K CB 0.000 32.500 32.500 0.000 0.000 1.064 5 T N 3.059 117.636 114.554 0.038 0.000 2.752 5 T HA 0.146 4.496 4.350 -0.000 0.000 0.295 5 T C -0.055 174.671 174.700 0.043 0.000 0.923 5 T CA -0.375 61.763 62.100 0.063 0.000 1.112 5 T CB 0.608 69.501 68.868 0.043 0.000 0.884 5 T HN 0.316 nan 8.240 nan 0.000 0.525 6 V N 5.387 125.337 119.914 0.060 0.000 2.479 6 V HA 0.052 4.172 4.120 -0.000 0.000 0.281 6 V C 0.587 176.699 176.094 0.030 0.000 1.031 6 V CA -0.350 61.919 62.300 -0.052 0.000 1.038 6 V CB 0.748 32.380 31.823 -0.318 0.000 0.981 6 V HN 0.637 nan 8.190 nan 0.000 0.478 7 V N 6.976 126.881 119.914 -0.016 0.000 2.427 7 V HA 0.175 4.295 4.120 -0.000 0.000 0.268 7 V C 0.183 176.274 176.094 -0.005 0.000 1.046 7 V CA -0.189 62.116 62.300 0.009 0.000 0.970 7 V CB 1.280 33.097 31.823 -0.010 0.000 1.001 7 V HN 0.611 nan 8.190 nan 0.000 0.476 8 V N 4.551 124.489 119.914 0.041 0.000 2.370 8 V HA 0.336 4.456 4.120 -0.000 0.000 0.279 8 V C 0.466 176.548 176.094 -0.020 0.000 1.029 8 V CA -0.220 62.087 62.300 0.012 0.000 0.870 8 V CB 1.692 33.554 31.823 0.065 0.000 0.984 8 V HN 0.893 nan 8.190 nan 0.000 0.451 9 T N 3.857 118.380 114.554 -0.052 0.000 2.837 9 T HA 0.609 4.959 4.350 -0.000 0.000 0.285 9 T C -0.209 174.435 174.700 -0.095 0.000 0.984 9 T CA 0.091 62.149 62.100 -0.070 0.000 1.049 9 T CB 1.274 70.102 68.868 -0.066 0.000 0.947 9 T HN 0.927 nan 8.240 nan 0.000 0.472 10 T N 3.466 117.943 114.554 -0.128 0.000 2.645 10 T HA 0.708 5.058 4.350 -0.000 0.000 0.300 10 T C -1.758 172.823 174.700 -0.198 0.000 1.210 10 T CA -0.639 61.365 62.100 -0.160 0.000 1.034 10 T CB 1.138 69.908 68.868 -0.164 0.000 1.537 10 T HN 0.681 nan 8.240 nan 0.000 0.492 11 I N 1.183 121.621 120.570 -0.220 0.000 2.802 11 I HA 0.522 4.692 4.170 -0.000 0.000 0.298 11 I C -1.250 174.767 176.117 -0.166 0.000 1.176 11 I CA -1.227 59.932 61.300 -0.235 0.000 1.025 11 I CB 1.788 39.544 38.000 -0.407 0.000 1.243 11 I HN 0.575 nan 8.210 nan 0.000 0.424 12 L N 5.950 127.104 121.223 -0.114 0.000 2.515 12 L HA 0.300 4.639 4.340 -0.000 0.000 0.281 12 L C -0.599 176.266 176.870 -0.008 0.000 1.131 12 L CA 0.394 55.206 54.840 -0.048 0.000 0.905 12 L CB -0.128 41.930 42.059 -0.001 0.000 1.246 12 L HN 0.470 nan 8.230 nan 0.000 0.463 13 E N 2.174 122.384 120.200 0.018 0.000 2.294 13 E HA 0.272 4.622 4.350 -0.000 0.000 0.272 13 E C -1.073 175.560 176.600 0.056 0.000 0.896 13 E CA -0.363 56.094 56.400 0.095 0.000 0.802 13 E CB 1.419 31.225 29.700 0.177 0.000 1.267 13 E HN 0.387 nan 8.360 nan 0.000 0.406 14 S N 5.658 121.329 115.700 -0.048 0.000 2.564 14 S HA 0.249 4.719 4.470 -0.000 0.000 0.278 14 S C -1.872 172.301 174.600 -0.711 0.000 1.333 14 S CA -0.815 57.192 58.200 -0.323 0.000 1.048 14 S CB 0.883 63.974 63.200 -0.181 0.000 0.900 14 S HN 0.514 nan 8.310 nan 0.000 0.505 15 P HA 0.210 nan 4.420 nan 0.000 0.254 15 P C -0.141 176.634 177.300 -0.874 0.000 1.620 15 P CA -0.078 62.349 63.100 -1.122 0.000 1.050 15 P CB -0.060 30.775 31.700 -1.442 0.000 1.539 16 Y N 0.074 120.128 120.300 -0.410 0.000 2.153 16 Y HA 0.016 4.566 4.550 -0.000 0.000 0.289 16 Y C 1.401 177.132 175.900 -0.282 0.000 1.127 16 Y CA 1.057 59.017 58.100 -0.232 0.000 1.131 16 Y CB -0.155 38.249 38.460 -0.094 0.000 0.995 16 Y HN -0.240 nan 8.280 nan 0.000 0.505 17 V N 1.166 121.029 119.914 -0.086 0.000 2.612 17 V HA 0.376 4.496 4.120 -0.000 0.000 0.301 17 V C -0.693 175.356 176.094 -0.075 0.000 1.059 17 V CA -0.968 61.260 62.300 -0.121 0.000 0.886 17 V CB 1.804 33.544 31.823 -0.139 0.000 1.007 17 V HN 0.069 nan 8.190 nan 0.000 0.426 18 M N 4.437 124.019 119.600 -0.031 0.000 2.501 18 M HA 0.584 5.064 4.480 -0.000 0.000 0.293 18 M C -0.777 175.605 176.300 0.135 0.000 1.192 18 M CA -0.680 54.638 55.300 0.031 0.000 0.886 18 M CB 2.461 35.044 32.600 -0.028 0.000 1.710 18 M HN 0.388 nan 8.290 nan 0.000 0.457 19 M N 2.536 122.215 119.600 0.132 0.000 2.217 19 M HA 0.197 4.677 4.480 -0.000 0.000 0.352 19 M C -0.225 176.070 176.300 -0.008 0.000 1.376 19 M CA 0.432 55.763 55.300 0.052 0.000 1.107 19 M CB 0.206 32.836 32.600 0.050 0.000 1.723 19 M HN 0.573 nan 8.290 nan 0.000 0.461 20 K N 2.709 123.040 120.400 -0.115 0.000 2.436 20 K HA 0.024 4.344 4.320 -0.000 0.000 0.275 20 K C 0.130 176.747 176.600 0.028 0.000 0.999 20 K CA 0.027 56.213 56.287 -0.169 0.000 0.980 20 K CB 0.571 32.654 32.500 -0.695 0.000 0.919 20 K HN 0.453 nan 8.250 nan 0.000 0.484 21 K N 2.808 123.259 120.400 0.085 0.000 2.491 21 K HA -0.171 4.149 4.320 -0.000 0.000 0.279 21 K C -0.333 176.406 176.600 0.232 0.000 1.026 21 K CA 0.438 56.802 56.287 0.129 0.000 1.070 21 K CB 0.091 32.649 32.500 0.096 0.000 0.887 21 K HN 0.571 nan 8.250 nan 0.000 0.481 22 N N 2.485 121.262 118.700 0.130 0.000 2.782 22 N HA -0.188 4.552 4.740 -0.000 0.000 0.251 22 N C -0.796 174.703 175.510 -0.019 0.000 1.101 22 N CA 1.072 54.153 53.050 0.051 0.000 0.764 22 N CB -1.478 37.012 38.487 0.005 0.000 1.122 22 N HN 0.668 nan 8.380 nan 0.000 0.561 23 H N -0.476 118.566 119.070 -0.047 0.000 2.594 23 H HA 0.226 4.782 4.556 -0.000 0.000 0.279 23 H C 1.168 176.436 175.328 -0.100 0.000 1.042 23 H CA 0.035 56.037 56.048 -0.077 0.000 1.177 23 H CB 0.554 30.253 29.762 -0.105 0.000 1.524 23 H HN 0.181 nan 8.280 nan 0.000 0.537 24 E N 0.146 120.353 120.200 0.012 0.000 2.209 24 E HA -0.150 4.200 4.350 -0.000 0.000 0.196 24 E C 0.891 177.474 176.600 -0.029 0.000 0.993 24 E CA 1.315 57.706 56.400 -0.015 0.000 0.819 24 E CB -0.016 29.684 29.700 -0.000 0.000 0.745 24 E HN 0.554 nan 8.360 nan 0.000 0.477 25 M N -0.587 118.990 119.600 -0.038 0.000 2.313 25 M HA 0.229 4.708 4.480 -0.000 0.000 0.273 25 M C 0.454 176.725 176.300 -0.048 0.000 1.049 25 M CA -0.321 54.956 55.300 -0.038 0.000 1.004 25 M CB 0.654 33.232 32.600 -0.037 0.000 1.461 25 M HN -0.001 nan 8.290 nan 0.000 0.514 26 L N 0.850 122.037 121.223 -0.059 0.000 2.540 26 L HA 0.236 4.575 4.340 -0.000 0.000 0.215 26 L C 0.085 176.933 176.870 -0.035 0.000 1.204 26 L CA 0.095 54.902 54.840 -0.054 0.000 0.841 26 L CB 0.766 42.794 42.059 -0.052 0.000 1.420 26 L HN 0.101 nan 8.230 nan 0.000 0.519 27 E N -0.508 119.679 120.200 -0.022 0.000 2.199 27 E HA 0.488 4.837 4.350 -0.000 0.000 0.269 27 E C -0.049 176.546 176.600 -0.009 0.000 0.899 27 E CA 0.035 56.426 56.400 -0.015 0.000 0.772 27 E CB 1.502 31.195 29.700 -0.012 0.000 1.155 27 E HN 0.866 nan 8.360 nan 0.000 0.408 28 G N 3.122 111.926 108.800 0.006 0.000 2.575 28 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.267 28 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.267 28 G C 0.584 175.515 174.900 0.052 0.000 1.264 28 G CA 0.221 45.335 45.100 0.025 0.000 0.935 28 G HN 0.628 nan 8.290 nan 0.000 0.568 29 N N 0.900 119.629 118.700 0.049 0.000 2.309 29 N HA -0.041 4.699 4.740 -0.000 0.000 0.182 29 N C 2.045 177.615 175.510 0.100 0.000 1.018 29 N CA 1.686 54.805 53.050 0.115 0.000 0.876 29 N CB -0.375 38.119 38.487 0.012 0.000 0.972 29 N HN 0.805 nan 8.380 nan 0.000 0.434 30 E N 1.779 121.998 120.200 0.031 0.000 2.160 30 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 30 E C 1.655 178.223 176.600 -0.053 0.000 0.991 30 E CA 1.171 57.582 56.400 0.018 0.000 0.810 30 E CB -0.069 29.658 29.700 0.044 0.000 0.742 30 E HN 0.264 nan 8.360 nan 0.000 0.466 31 R N -0.977 119.433 120.500 -0.149 0.000 2.139 31 R HA -0.117 4.223 4.340 -0.000 0.000 0.243 31 R C 0.128 176.142 176.300 -0.477 0.000 1.145 31 R CA 1.194 57.081 56.100 -0.356 0.000 0.976 31 R CB -0.346 29.557 30.300 -0.663 0.000 0.866 31 R HN 0.247 nan 8.270 nan 0.000 0.449 32 Y N 0.443 120.716 120.300 -0.045 0.000 2.419 32 Y HA 0.254 4.804 4.550 -0.000 0.000 0.328 32 Y C 0.271 176.128 175.900 -0.071 0.000 1.162 32 Y CA -1.254 56.811 58.100 -0.058 0.000 1.174 32 Y CB 1.189 39.630 38.460 -0.033 0.000 1.228 32 Y HN 0.033 nan 8.280 nan 0.000 0.473 33 E N 0.407 120.649 120.200 0.070 0.000 2.416 33 E HA 0.864 5.214 4.350 -0.000 0.000 0.273 33 E C -0.688 175.725 176.600 -0.311 0.000 0.935 33 E CA -1.246 55.144 56.400 -0.016 0.000 0.784 33 E CB 2.715 32.481 29.700 0.109 0.000 1.301 33 E HN 0.849 nan 8.360 nan 0.000 0.454 34 G N 0.034 108.379 108.800 -0.759 0.000 2.369 34 G HA2 -0.117 3.842 3.960 -0.000 0.000 0.307 34 G HA3 -0.117 3.842 3.960 -0.000 0.000 0.307 34 G C -0.614 173.507 174.900 -1.299 0.000 1.327 34 G CA -0.324 43.866 45.100 -1.517 0.000 0.963 34 G HN 0.609 nan 8.290 nan 0.000 0.590 35 Y N -0.043 119.426 120.300 -1.384 0.000 2.081 35 Y HA -0.186 4.364 4.550 -0.000 0.000 0.280 35 Y C 2.984 178.768 175.900 -0.193 0.000 1.163 35 Y CA 3.215 60.991 58.100 -0.541 0.000 1.135 35 Y CB -0.401 37.999 38.460 -0.100 0.000 0.970 35 Y HN 0.543 nan 8.280 nan 0.000 0.498 36 C N -1.081 118.273 119.300 0.090 0.000 2.448 36 C HA -0.052 4.408 4.460 -0.000 0.000 0.280 36 C C 2.737 177.663 174.990 -0.106 0.000 1.398 36 C CA 0.718 59.747 59.018 0.019 0.000 1.774 36 C CB -1.130 26.662 27.740 0.087 0.000 1.888 36 C HN 0.502 nan 8.230 nan 0.000 0.519 37 V N 1.218 121.059 119.914 -0.122 0.000 2.358 37 V HA -0.171 3.949 4.120 -0.000 0.000 0.246 37 V C 2.091 178.161 176.094 -0.040 0.000 1.047 37 V CA 2.087 64.354 62.300 -0.055 0.000 1.035 37 V CB -0.604 31.205 31.823 -0.023 0.000 0.658 37 V HN 0.448 nan 8.190 nan 0.000 0.452 38 D N -0.025 120.334 120.400 -0.068 0.000 2.117 38 D HA -0.128 4.512 4.640 -0.000 0.000 0.198 38 D C 1.958 178.180 176.300 -0.131 0.000 0.982 38 D CA 1.036 55.016 54.000 -0.034 0.000 0.828 38 D CB -0.288 40.547 40.800 0.059 0.000 0.967 38 D HN 0.329 nan 8.370 nan 0.000 0.464 39 L N 1.093 122.167 121.223 -0.249 0.000 2.017 39 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 39 L C 2.122 178.854 176.870 -0.230 0.000 1.073 39 L CA 1.854 56.522 54.840 -0.288 0.000 0.745 39 L CB -0.934 40.880 42.059 -0.407 0.000 0.894 39 L HN -0.020 nan 8.230 nan 0.000 0.432 40 A N -0.383 122.298 122.820 -0.230 0.000 1.908 40 A HA -0.173 4.146 4.320 -0.000 0.000 0.218 40 A C 2.473 179.810 177.584 -0.413 0.000 1.181 40 A CA 2.117 53.955 52.037 -0.332 0.000 0.627 40 A CB -1.267 17.535 19.000 -0.331 0.000 0.818 40 A HN 0.616 nan 8.150 nan 0.000 0.445 41 A N -0.839 121.865 122.820 -0.192 0.000 1.883 41 A HA -0.191 4.128 4.320 -0.000 0.000 0.217 41 A C 2.064 179.584 177.584 -0.108 0.000 1.186 41 A CA 1.864 53.858 52.037 -0.072 0.000 0.624 41 A CB -0.460 18.571 19.000 0.051 0.000 0.822 41 A HN 0.449 nan 8.150 nan 0.000 0.444 42 E N -0.215 119.936 120.200 -0.081 0.000 2.106 42 E HA -0.118 4.231 4.350 -0.000 0.000 0.192 42 E C 2.055 178.673 176.600 0.030 0.000 0.984 42 E CA 0.706 57.111 56.400 0.009 0.000 0.806 42 E CB -0.244 29.479 29.700 0.038 0.000 0.750 42 E HN 0.524 nan 8.360 nan 0.000 0.458 43 I N 0.949 121.459 120.570 -0.100 0.000 2.127 43 I HA -0.248 3.922 4.170 -0.000 0.000 0.241 43 I C 2.425 178.372 176.117 -0.284 0.000 1.075 43 I CA 1.289 62.523 61.300 -0.111 0.000 1.334 43 I CB -1.492 36.447 38.000 -0.101 0.000 1.040 43 I HN -0.027 nan 8.210 nan 0.000 0.405 44 A N 0.616 123.076 122.820 -0.601 0.000 1.933 44 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 44 A C 2.458 179.678 177.584 -0.607 0.000 1.175 44 A CA 1.907 53.230 52.037 -1.189 0.000 0.628 44 A CB -0.570 17.856 19.000 -0.956 0.000 0.814 44 A HN 0.448 nan 8.150 nan 0.000 0.444 45 K N -1.207 119.005 120.400 -0.314 0.000 2.057 45 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 45 K C 1.875 178.330 176.600 -0.242 0.000 1.049 45 K CA 1.571 57.715 56.287 -0.238 0.000 0.931 45 K CB -0.351 32.016 32.500 -0.222 0.000 0.714 45 K HN 0.643 nan 8.250 nan 0.000 0.440 46 H N -0.734 118.251 119.070 -0.142 0.000 2.470 46 H HA -0.010 4.546 4.556 -0.000 0.000 0.289 46 H C 1.869 177.165 175.328 -0.053 0.000 1.033 46 H CA 1.318 57.319 56.048 -0.078 0.000 1.331 46 H CB 0.232 29.960 29.762 -0.056 0.000 1.414 46 H HN 0.345 nan 8.280 nan 0.000 0.545 47 C N -0.496 118.818 119.300 0.023 0.000 2.780 47 C HA 0.298 4.758 4.460 -0.000 0.000 0.267 47 C C 1.491 176.528 174.990 0.079 0.000 1.266 47 C CA 0.463 59.539 59.018 0.095 0.000 1.709 47 C CB -0.239 27.657 27.740 0.260 0.000 1.975 47 C HN 0.753 nan 8.230 nan 0.000 0.582 48 G N 2.000 110.758 108.800 -0.070 0.000 2.326 48 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.286 48 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.286 48 G C -0.410 174.536 174.900 0.077 0.000 1.096 48 G CA 0.417 45.498 45.100 -0.032 0.000 1.003 48 G HN 0.728 nan 8.290 nan 0.000 0.503 49 F N -1.822 118.161 119.950 0.056 0.000 2.611 49 F HA 0.895 5.422 4.527 -0.000 0.000 0.324 49 F C -0.036 175.847 175.800 0.138 0.000 1.061 49 F CA -2.214 55.831 58.000 0.075 0.000 0.954 49 F CB 1.289 40.327 39.000 0.063 0.000 1.301 49 F HN 0.036 nan 8.300 nan 0.000 0.482 50 K N 1.053 121.694 120.400 0.401 0.000 2.110 50 K HA 0.502 4.822 4.320 -0.000 0.000 0.263 50 K C -1.642 175.242 176.600 0.474 0.000 0.975 50 K CA -0.775 55.689 56.287 0.295 0.000 0.895 50 K CB 1.679 34.249 32.500 0.117 0.000 1.060 50 K HN 0.811 nan 8.250 nan 0.000 0.448 51 Y N -1.272 119.153 120.300 0.209 0.000 2.597 51 Y HA 0.509 5.059 4.550 -0.000 0.000 0.340 51 Y C -1.291 174.672 175.900 0.106 0.000 1.097 51 Y CA -1.403 56.817 58.100 0.200 0.000 1.037 51 Y CB 1.301 39.956 38.460 0.326 0.000 1.305 51 Y HN 0.378 nan 8.280 nan 0.000 0.463 52 K N 3.310 123.808 120.400 0.163 0.000 2.463 52 K HA 0.543 4.863 4.320 -0.000 0.000 0.255 52 K C -1.780 174.913 176.600 0.155 0.000 0.942 52 K CA -0.590 55.741 56.287 0.072 0.000 0.814 52 K CB 1.195 33.720 32.500 0.043 0.000 1.122 52 K HN 0.926 nan 8.250 nan 0.000 0.425 53 L N 4.255 125.574 121.223 0.160 0.000 2.360 53 L HA 0.251 4.591 4.340 -0.000 0.000 0.276 53 L C 0.199 177.086 176.870 0.029 0.000 1.121 53 L CA -0.136 54.767 54.840 0.105 0.000 0.845 53 L CB 0.982 43.096 42.059 0.093 0.000 1.143 53 L HN 0.803 nan 8.230 nan 0.000 0.452 54 T N 0.853 115.387 114.554 -0.032 0.000 2.893 54 T HA 0.556 4.905 4.350 -0.000 0.000 0.293 54 T C -0.408 174.228 174.700 -0.108 0.000 1.027 54 T CA -0.885 61.193 62.100 -0.038 0.000 0.988 54 T CB 1.916 70.782 68.868 -0.004 0.000 1.043 54 T HN 0.124 nan 8.240 nan 0.000 0.461 55 I N 3.226 123.735 120.570 -0.102 0.000 2.371 55 I HA 0.214 4.383 4.170 -0.000 0.000 0.290 55 I C 1.082 177.155 176.117 -0.072 0.000 1.028 55 I CA -1.192 60.036 61.300 -0.120 0.000 1.345 55 I CB 1.041 38.989 38.000 -0.087 0.000 1.407 55 I HN 0.707 nan 8.210 nan 0.000 0.501 56 V N 7.913 127.772 119.914 -0.091 0.000 2.625 56 V HA -0.017 4.103 4.120 -0.000 0.000 0.305 56 V C 1.651 177.721 176.094 -0.040 0.000 1.055 56 V CA 1.019 63.279 62.300 -0.067 0.000 1.209 56 V CB 0.810 32.576 31.823 -0.096 0.000 0.877 56 V HN 1.040 nan 8.190 nan 0.000 0.489 57 G N 5.163 113.953 108.800 -0.016 0.000 2.476 57 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 57 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 57 G C 0.872 175.772 174.900 -0.001 0.000 1.164 57 G CA 0.978 46.076 45.100 -0.003 0.000 0.768 57 G HN 1.043 nan 8.290 nan 0.000 0.560 58 D N -0.690 119.711 120.400 0.002 0.000 2.328 58 D HA 0.244 4.884 4.640 -0.000 0.000 0.221 58 D C 1.637 177.938 176.300 0.001 0.000 1.072 58 D CA 0.400 54.406 54.000 0.009 0.000 0.850 58 D CB -0.671 40.144 40.800 0.024 0.000 0.922 58 D HN 0.502 nan 8.370 nan 0.000 0.516 59 G N 0.302 109.086 108.800 -0.026 0.000 2.258 59 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.274 59 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.274 59 G C 0.012 174.874 174.900 -0.063 0.000 1.021 59 G CA 0.575 45.644 45.100 -0.051 0.000 0.798 59 G HN 0.504 nan 8.290 nan 0.000 0.507 60 K N -1.911 118.455 120.400 -0.056 0.000 2.281 60 K HA 0.606 4.926 4.320 -0.000 0.000 0.242 60 K C 0.620 177.173 176.600 -0.079 0.000 0.971 60 K CA -1.115 55.169 56.287 -0.005 0.000 0.834 60 K CB 1.192 33.739 32.500 0.079 0.000 1.181 60 K HN -0.009 nan 8.250 nan 0.000 0.435 61 Y N 0.504 120.841 120.300 0.061 0.000 2.176 61 Y HA 0.078 4.627 4.550 -0.000 0.000 0.291 61 Y C 1.102 177.059 175.900 0.096 0.000 1.122 61 Y CA 1.208 59.342 58.100 0.056 0.000 1.128 61 Y CB 0.491 38.982 38.460 0.053 0.000 1.005 61 Y HN 0.784 nan 8.280 nan 0.000 0.509 62 G N -0.700 108.281 108.800 0.301 0.000 2.380 62 G HA2 0.471 4.431 3.960 -0.000 0.000 0.250 62 G HA3 0.471 4.431 3.960 -0.000 0.000 0.250 62 G C -1.644 173.505 174.900 0.414 0.000 1.578 62 G CA -0.539 44.758 45.100 0.329 0.000 0.974 62 G HN 0.462 nan 8.290 nan 0.000 0.680 63 A N 2.064 125.092 122.820 0.346 0.000 2.594 63 A HA 0.952 5.271 4.320 -0.000 0.000 0.291 63 A C -0.285 177.151 177.584 -0.247 0.000 1.105 63 A CA -0.819 51.293 52.037 0.125 0.000 0.694 63 A CB 1.761 20.785 19.000 0.040 0.000 1.291 63 A HN 1.216 nan 8.150 nan 0.000 0.410 64 R N 1.226 121.256 120.500 -0.784 0.000 2.207 64 R HA 0.271 4.610 4.340 -0.000 0.000 0.334 64 R C -0.773 175.266 176.300 -0.436 0.000 1.013 64 R CA -0.465 55.048 56.100 -0.978 0.000 0.858 64 R CB 0.637 30.078 30.300 -1.431 0.000 1.094 64 R HN 0.819 nan 8.270 nan 0.000 0.457 65 D N 3.572 123.808 120.400 -0.272 0.000 2.493 65 D HA -0.049 4.591 4.640 -0.000 0.000 0.240 65 D C 0.585 176.796 176.300 -0.148 0.000 1.142 65 D CA 0.382 54.290 54.000 -0.153 0.000 0.872 65 D CB 1.474 42.219 40.800 -0.091 0.000 1.173 65 D HN 0.704 nan 8.370 nan 0.000 0.467 66 A N 4.639 127.395 122.820 -0.107 0.000 2.015 66 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 66 A C 1.640 179.188 177.584 -0.060 0.000 1.163 66 A CA 1.113 53.099 52.037 -0.085 0.000 0.646 66 A CB 0.043 19.010 19.000 -0.055 0.000 0.806 66 A HN 0.658 nan 8.150 nan 0.000 0.448 67 D N -0.397 119.972 120.400 -0.050 0.000 2.165 67 D HA -0.096 4.543 4.640 -0.000 0.000 0.213 67 D C 2.229 178.507 176.300 -0.037 0.000 0.983 67 D CA 2.224 56.203 54.000 -0.035 0.000 0.881 67 D CB -0.909 39.875 40.800 -0.027 0.000 1.028 67 D HN 0.546 nan 8.370 nan 0.000 0.457 68 T N -0.998 113.531 114.554 -0.041 0.000 3.072 68 T HA -0.052 4.297 4.350 -0.000 0.000 0.266 68 T C 0.931 175.610 174.700 -0.036 0.000 1.127 68 T CA 0.416 62.496 62.100 -0.034 0.000 1.107 68 T CB 0.028 68.877 68.868 -0.033 0.000 0.910 68 T HN -0.036 nan 8.240 nan 0.000 0.513 69 K N 0.325 120.683 120.400 -0.071 0.000 3.193 69 K HA -0.133 4.186 4.320 -0.000 0.000 0.294 69 K C -0.128 176.421 176.600 -0.085 0.000 1.185 69 K CA 0.504 56.730 56.287 -0.102 0.000 0.866 69 K CB -2.471 30.005 32.500 -0.041 0.000 1.227 69 K HN 0.593 nan 8.250 nan 0.000 0.467 70 I N 0.601 121.139 120.570 -0.053 0.000 2.342 70 I HA 0.134 4.303 4.170 -0.000 0.000 0.291 70 I C 0.680 176.835 176.117 0.063 0.000 1.010 70 I CA -0.653 60.689 61.300 0.070 0.000 1.308 70 I CB 0.445 38.457 38.000 0.020 0.000 1.400 70 I HN -0.024 nan 8.210 nan 0.000 0.488 71 W N 6.577 128.039 121.300 0.270 0.000 2.266 71 W HA 0.132 4.791 4.660 -0.000 0.000 0.317 71 W C 0.552 177.200 176.519 0.216 0.000 1.310 71 W CA -0.153 57.311 57.345 0.199 0.000 1.207 71 W CB 0.431 29.960 29.460 0.115 0.000 1.199 71 W HN 0.527 nan 8.180 nan 0.000 0.544 72 N N 1.936 120.852 118.700 0.360 0.000 2.671 72 N HA 0.783 5.523 4.740 -0.000 0.000 0.303 72 N C 0.601 176.249 175.510 0.229 0.000 1.277 72 N CA 0.067 53.261 53.050 0.242 0.000 0.933 72 N CB 0.165 38.735 38.487 0.138 0.000 1.190 72 N HN 0.679 nan 8.380 nan 0.000 0.600 73 G N -0.637 108.247 108.800 0.140 0.000 2.569 73 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.259 73 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.259 73 G C 0.603 175.539 174.900 0.060 0.000 1.263 73 G CA 0.490 45.642 45.100 0.086 0.000 0.928 73 G HN 0.653 nan 8.290 nan 0.000 0.572 74 M N -0.320 119.288 119.600 0.013 0.000 2.229 74 M HA -0.044 4.436 4.480 -0.000 0.000 0.264 74 M C 2.740 179.019 176.300 -0.034 0.000 1.063 74 M CA 1.683 56.967 55.300 -0.027 0.000 1.114 74 M CB -0.385 32.178 32.600 -0.062 0.000 1.387 74 M HN 0.366 nan 8.290 nan 0.000 0.420 75 V N 0.212 120.124 119.914 -0.003 0.000 2.295 75 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 75 V C 2.587 178.592 176.094 -0.148 0.000 1.049 75 V CA 2.234 64.455 62.300 -0.131 0.000 1.024 75 V CB -1.641 30.099 31.823 -0.138 0.000 0.648 75 V HN 0.605 nan 8.190 nan 0.000 0.447 76 G N -0.434 108.410 108.800 0.073 0.000 2.422 76 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 76 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 76 G C 1.440 176.418 174.900 0.129 0.000 1.146 76 G CA 0.695 45.906 45.100 0.185 0.000 0.769 76 G HN 0.532 nan 8.290 nan 0.000 0.547 77 E N 0.351 120.594 120.200 0.071 0.000 2.118 77 E HA -0.100 4.250 4.350 -0.000 0.000 0.195 77 E C 2.613 179.192 176.600 -0.037 0.000 0.992 77 E CA 0.687 57.110 56.400 0.037 0.000 0.804 77 E CB -0.235 29.465 29.700 -0.000 0.000 0.741 77 E HN 0.449 nan 8.360 nan 0.000 0.458 78 L N 0.383 121.535 121.223 -0.119 0.000 2.072 78 L HA -0.122 4.218 4.340 -0.000 0.000 0.205 78 L C 2.604 179.328 176.870 -0.242 0.000 1.079 78 L CA 0.547 55.278 54.840 -0.181 0.000 0.752 78 L CB -0.385 41.530 42.059 -0.239 0.000 0.906 78 L HN -0.029 nan 8.230 nan 0.000 0.436 79 V N -1.006 118.684 119.914 -0.374 0.000 2.343 79 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 79 V C 1.686 177.449 176.094 -0.552 0.000 1.051 79 V CA 1.747 63.698 62.300 -0.582 0.000 1.036 79 V CB -0.565 30.723 31.823 -0.892 0.000 0.654 79 V HN 0.380 nan 8.190 nan 0.000 0.451 80 Y N 0.034 120.314 120.300 -0.033 0.000 2.468 80 Y HA 0.492 5.042 4.550 -0.000 0.000 0.268 80 Y C 1.729 177.616 175.900 -0.023 0.000 1.177 80 Y CA 0.115 58.208 58.100 -0.011 0.000 1.265 80 Y CB -0.080 38.388 38.460 0.013 0.000 1.103 80 Y HN 0.284 nan 8.280 nan 0.000 0.522 81 G N 0.244 109.059 108.800 0.026 0.000 2.137 81 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.237 81 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.237 81 G C 1.184 176.091 174.900 0.011 0.000 1.002 81 G CA 0.279 45.381 45.100 0.003 0.000 0.702 81 G HN 0.287 nan 8.290 nan 0.000 0.515 82 K N -0.439 119.974 120.400 0.023 0.000 2.361 82 K HA 0.523 4.843 4.320 -0.000 0.000 0.196 82 K C 1.098 177.693 176.600 -0.009 0.000 1.039 82 K CA 1.124 57.421 56.287 0.018 0.000 1.001 82 K CB 0.648 33.172 32.500 0.039 0.000 0.795 82 K HN 1.088 nan 8.250 nan 0.000 0.495 83 A N 0.709 123.510 122.820 -0.032 0.000 2.556 83 A HA 0.415 4.735 4.320 -0.000 0.000 0.294 83 A C -0.502 177.035 177.584 -0.078 0.000 1.091 83 A CA -0.655 51.352 52.037 -0.050 0.000 0.704 83 A CB 1.248 20.215 19.000 -0.054 0.000 1.300 83 A HN -0.094 nan 8.150 nan 0.000 0.406 84 D N -0.124 120.221 120.400 -0.092 0.000 2.301 84 D HA 0.202 4.842 4.640 -0.000 0.000 0.206 84 D C 0.175 176.385 176.300 -0.150 0.000 0.979 84 D CA 1.231 55.154 54.000 -0.128 0.000 0.874 84 D CB 0.737 41.444 40.800 -0.156 0.000 0.968 84 D HN 0.479 nan 8.370 nan 0.000 0.510 85 I N -0.465 120.025 120.570 -0.133 0.000 2.882 85 I HA 0.439 4.609 4.170 -0.000 0.000 0.298 85 I C -2.071 173.986 176.117 -0.100 0.000 1.462 85 I CA -0.835 60.386 61.300 -0.131 0.000 1.000 85 I CB 2.149 40.062 38.000 -0.145 0.000 1.340 85 I HN -0.196 nan 8.210 nan 0.000 0.462 86 A N 7.546 130.310 122.820 -0.093 0.000 2.318 86 A HA 0.807 5.127 4.320 -0.000 0.000 0.317 86 A C -1.156 176.411 177.584 -0.028 0.000 1.159 86 A CA -0.435 51.561 52.037 -0.068 0.000 0.799 86 A CB 0.839 19.793 19.000 -0.075 0.000 1.194 86 A HN 0.554 nan 8.150 nan 0.000 0.479 87 I N 2.442 122.989 120.570 -0.039 0.000 2.437 87 I HA 0.614 4.784 4.170 -0.000 0.000 0.279 87 I C 0.206 176.304 176.117 -0.032 0.000 1.028 87 I CA 0.064 61.343 61.300 -0.035 0.000 1.142 87 I CB 1.322 39.267 38.000 -0.092 0.000 1.266 87 I HN 0.807 nan 8.210 nan 0.000 0.461 88 A N 7.512 130.352 122.820 0.034 0.000 2.566 88 A HA 0.710 5.030 4.320 -0.000 0.000 0.290 88 A C -2.815 174.711 177.584 -0.097 0.000 1.071 88 A CA -0.987 51.024 52.037 -0.043 0.000 0.658 88 A CB 1.391 20.344 19.000 -0.078 0.000 1.285 88 A HN 0.348 nan 8.150 nan 0.000 0.427 89 P HA 0.270 nan 4.420 nan 0.000 0.235 89 P C -0.821 175.956 177.300 -0.872 0.000 1.765 89 P CA 0.221 62.536 63.100 -1.308 0.000 1.034 89 P CB -0.403 30.246 31.700 -1.751 0.000 1.984 90 L N 2.061 123.109 121.223 -0.290 0.000 2.265 90 L HA 0.341 4.681 4.340 -0.000 0.000 0.289 90 L C 0.081 177.033 176.870 0.137 0.000 1.033 90 L CA 0.017 54.898 54.840 0.067 0.000 0.814 90 L CB 0.987 43.190 42.059 0.241 0.000 1.203 90 L HN -0.057 nan 8.230 nan 0.000 0.423 91 T N 6.370 120.983 114.554 0.099 0.000 2.870 91 T HA 0.311 4.660 4.350 -0.000 0.000 0.300 91 T C 0.579 175.119 174.700 -0.267 0.000 0.989 91 T CA 0.036 62.142 62.100 0.011 0.000 1.139 91 T CB -0.052 68.803 68.868 -0.022 0.000 0.920 91 T HN 0.408 nan 8.240 nan 0.000 0.537 92 I N 4.651 124.885 120.570 -0.560 0.000 2.578 92 I HA 0.135 4.304 4.170 -0.000 0.000 0.286 92 I C 1.219 177.045 176.117 -0.485 0.000 1.126 92 I CA 0.092 60.781 61.300 -1.018 0.000 1.380 92 I CB -0.190 37.325 38.000 -0.810 0.000 1.408 92 I HN 0.695 nan 8.210 nan 0.000 0.532 93 T N 2.828 117.184 114.554 -0.330 0.000 2.916 93 T HA 0.340 4.690 4.350 -0.000 0.000 0.292 93 T C 0.548 175.240 174.700 -0.014 0.000 1.055 93 T CA -0.923 61.115 62.100 -0.102 0.000 1.009 93 T CB 1.869 70.735 68.868 -0.003 0.000 1.118 93 T HN 0.355 nan 8.240 nan 0.000 0.497 94 L N 2.671 123.896 121.223 0.003 0.000 2.012 94 L HA -0.029 4.311 4.340 -0.000 0.000 0.210 94 L C 2.659 179.580 176.870 0.085 0.000 1.073 94 L CA 2.619 57.479 54.840 0.033 0.000 0.748 94 L CB -0.974 41.094 42.059 0.016 0.000 0.891 94 L HN 0.793 nan 8.230 nan 0.000 0.431 95 V N -2.642 117.344 119.914 0.119 0.000 2.626 95 V HA -0.189 3.931 4.120 -0.000 0.000 0.252 95 V C 2.536 178.783 176.094 0.256 0.000 1.067 95 V CA 1.745 64.169 62.300 0.208 0.000 1.081 95 V CB -1.027 30.944 31.823 0.246 0.000 0.686 95 V HN 0.470 nan 8.190 nan 0.000 0.468 96 R N 0.469 121.093 120.500 0.207 0.000 2.093 96 R HA -0.052 4.288 4.340 -0.000 0.000 0.224 96 R C 2.371 178.725 176.300 0.090 0.000 1.101 96 R CA 1.420 57.575 56.100 0.091 0.000 0.979 96 R CB -0.346 30.117 30.300 0.271 0.000 0.877 96 R HN 0.587 nan 8.270 nan 0.000 0.441 97 E N 1.402 121.727 120.200 0.209 0.000 2.333 97 E HA -0.177 4.173 4.350 -0.000 0.000 0.198 97 E C 1.207 177.840 176.600 0.054 0.000 1.007 97 E CA 1.221 57.733 56.400 0.187 0.000 0.845 97 E CB 0.112 29.909 29.700 0.162 0.000 0.766 97 E HN 0.326 nan 8.360 nan 0.000 0.507 98 E N -0.919 119.307 120.200 0.043 0.000 2.216 98 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 98 E C 1.700 178.280 176.600 -0.034 0.000 0.988 98 E CA 1.199 57.614 56.400 0.025 0.000 0.834 98 E CB 0.367 30.110 29.700 0.072 0.000 0.772 98 E HN 0.375 nan 8.360 nan 0.000 0.479 99 V N -1.608 118.228 119.914 -0.130 0.000 3.612 99 V HA 0.286 4.406 4.120 -0.000 0.000 0.268 99 V C 0.642 176.543 176.094 -0.322 0.000 1.365 99 V CA -0.346 61.807 62.300 -0.245 0.000 1.044 99 V CB -0.254 31.320 31.823 -0.414 0.000 0.820 99 V HN 0.110 nan 8.190 nan 0.000 0.444 100 I N -2.837 117.540 120.570 -0.323 0.000 3.145 100 I HA 0.747 4.917 4.170 -0.000 0.000 0.313 100 I C -1.476 174.454 176.117 -0.310 0.000 1.122 100 I CA -0.841 60.240 61.300 -0.365 0.000 0.987 100 I CB 2.138 39.825 38.000 -0.522 0.000 1.236 100 I HN -0.204 nan 8.210 nan 0.000 0.453 101 D N 1.874 122.083 120.400 -0.317 0.000 2.175 101 D HA 0.541 5.181 4.640 -0.000 0.000 0.248 101 D C -1.306 174.793 176.300 -0.334 0.000 1.047 101 D CA 0.294 54.167 54.000 -0.210 0.000 0.883 101 D CB 1.825 42.550 40.800 -0.125 0.000 1.180 101 D HN 0.294 nan 8.370 nan 0.000 0.438 102 F N 0.440 120.371 119.950 -0.032 0.000 2.532 102 F HA 0.220 4.747 4.527 -0.000 0.000 0.321 102 F C 1.049 176.855 175.800 0.009 0.000 1.089 102 F CA -0.856 57.139 58.000 -0.008 0.000 0.926 102 F CB 1.509 40.502 39.000 -0.011 0.000 1.168 102 F HN 0.137 nan 8.300 nan 0.000 0.459 103 S N 2.568 118.415 115.700 0.245 0.000 2.596 103 S HA 0.268 4.738 4.470 -0.000 0.000 0.260 103 S C 0.076 174.772 174.600 0.160 0.000 1.336 103 S CA -1.005 57.300 58.200 0.175 0.000 0.993 103 S CB 0.462 63.773 63.200 0.184 0.000 0.923 103 S HN 0.420 nan 8.310 nan 0.000 0.567 104 K N 1.423 121.885 120.400 0.103 0.000 2.494 104 K HA 0.167 4.486 4.320 -0.000 0.000 0.273 104 K C -2.450 174.195 176.600 0.074 0.000 0.970 104 K CA -1.276 55.048 56.287 0.062 0.000 0.963 104 K CB -0.734 31.793 32.500 0.046 0.000 0.913 104 K HN 0.492 nan 8.250 nan 0.000 0.502 105 P HA -0.026 nan 4.420 nan 0.000 0.268 105 P C 0.188 177.501 177.300 0.022 0.000 1.204 105 P CA 0.144 63.196 63.100 -0.081 0.000 0.768 105 P CB 0.086 31.692 31.700 -0.156 0.000 0.842 106 F N 0.944 120.943 119.950 0.083 0.000 2.721 106 F HA 0.519 5.046 4.527 -0.000 0.000 0.301 106 F C 0.367 176.234 175.800 0.111 0.000 1.096 106 F CA -0.250 57.819 58.000 0.115 0.000 1.308 106 F CB 0.190 39.297 39.000 0.178 0.000 1.086 106 F HN 0.115 nan 8.300 nan 0.000 0.587 107 M N 0.761 120.200 119.600 -0.268 0.000 2.365 107 M HA 0.401 4.880 4.480 -0.000 0.000 0.288 107 M C -1.260 174.785 176.300 -0.426 0.000 1.152 107 M CA -0.580 54.584 55.300 -0.228 0.000 0.948 107 M CB 2.040 34.576 32.600 -0.106 0.000 1.729 107 M HN -0.050 nan 8.290 nan 0.000 0.487 108 S N 4.994 120.498 115.700 -0.328 0.000 2.585 108 S HA 0.887 5.357 4.470 -0.000 0.000 0.277 108 S C -0.982 173.374 174.600 -0.408 0.000 1.241 108 S CA -0.638 57.355 58.200 -0.345 0.000 1.041 108 S CB 0.744 63.814 63.200 -0.217 0.000 0.987 108 S HN 0.669 nan 8.310 nan 0.000 0.512 109 L N 1.263 122.233 121.223 -0.422 0.000 2.892 109 L HA 0.994 5.334 4.340 -0.000 0.000 0.269 109 L C -0.441 176.253 176.870 -0.293 0.000 1.058 109 L CA -0.686 53.938 54.840 -0.360 0.000 0.923 109 L CB 0.800 42.571 42.059 -0.479 0.000 1.518 109 L HN 0.829 nan 8.230 nan 0.000 0.402 110 G N 0.067 108.724 108.800 -0.237 0.000 2.690 110 G HA2 0.635 4.594 3.960 -0.000 0.000 0.293 110 G HA3 0.635 4.594 3.960 -0.000 0.000 0.293 110 G C -1.132 173.618 174.900 -0.249 0.000 1.399 110 G CA -0.854 44.096 45.100 -0.250 0.000 0.890 110 G HN 0.659 nan 8.290 nan 0.000 0.485 111 I N 1.686 122.045 120.570 -0.352 0.000 2.618 111 I HA 0.274 4.444 4.170 -0.000 0.000 0.284 111 I C 0.901 176.878 176.117 -0.233 0.000 1.146 111 I CA 0.491 61.587 61.300 -0.341 0.000 1.425 111 I CB 0.935 38.578 38.000 -0.595 0.000 1.383 111 I HN 0.588 nan 8.210 nan 0.000 0.562 112 S N 6.218 121.831 115.700 -0.146 0.000 2.697 112 S HA 0.725 5.195 4.470 -0.000 0.000 0.289 112 S C -0.755 173.806 174.600 -0.065 0.000 1.149 112 S CA -0.980 57.169 58.200 -0.086 0.000 0.850 112 S CB 1.759 64.931 63.200 -0.046 0.000 1.151 112 S HN 0.385 nan 8.310 nan 0.000 0.491 113 I N 1.528 122.077 120.570 -0.036 0.000 2.378 113 I HA 0.410 4.580 4.170 -0.000 0.000 0.291 113 I C -0.266 175.855 176.117 0.005 0.000 0.992 113 I CA -0.464 60.816 61.300 -0.032 0.000 1.154 113 I CB 1.697 39.673 38.000 -0.039 0.000 1.315 113 I HN 0.644 nan 8.210 nan 0.000 0.448 114 M N 8.564 128.184 119.600 0.033 0.000 2.205 114 M HA 0.642 5.122 4.480 -0.000 0.000 0.344 114 M C -1.160 175.189 176.300 0.082 0.000 1.085 114 M CA -0.505 54.847 55.300 0.087 0.000 1.001 114 M CB 1.244 33.944 32.600 0.168 0.000 1.626 114 M HN 0.627 nan 8.290 nan 0.000 0.442 115 I N 1.123 121.734 120.570 0.068 0.000 2.892 115 I HA 0.637 4.807 4.170 -0.000 0.000 0.306 115 I C -0.922 175.237 176.117 0.070 0.000 1.078 115 I CA -1.224 60.112 61.300 0.060 0.000 1.032 115 I CB 1.721 39.740 38.000 0.032 0.000 1.229 115 I HN 0.594 nan 8.210 nan 0.000 0.435 116 K N 3.082 123.525 120.400 0.072 0.000 2.350 116 K HA 0.202 4.522 4.320 -0.000 0.000 0.279 116 K C -0.412 176.216 176.600 0.046 0.000 1.027 116 K CA 0.081 56.406 56.287 0.063 0.000 0.969 116 K CB 0.569 33.108 32.500 0.065 0.000 0.954 116 K HN 0.572 nan 8.250 nan 0.000 0.474 117 K N 2.307 122.731 120.400 0.041 0.000 2.511 117 K HA 0.029 4.349 4.320 -0.000 0.000 0.280 117 K C 0.829 177.445 176.600 0.027 0.000 1.008 117 K CA 1.330 57.636 56.287 0.032 0.000 1.050 117 K CB 0.141 32.658 32.500 0.028 0.000 0.889 117 K HN 0.908 nan 8.250 nan 0.000 0.484 118 G N 2.118 110.932 108.800 0.023 0.000 2.234 118 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.235 118 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.235 118 G C 0.219 175.130 174.900 0.019 0.000 0.997 118 G CA 0.080 45.192 45.100 0.019 0.000 0.623 118 G HN 0.594 nan 8.290 nan 0.000 0.514 119 T N 3.513 118.080 114.554 0.022 0.000 2.902 119 T HA 0.435 4.785 4.350 -0.000 0.000 0.301 119 T C -1.791 172.915 174.700 0.011 0.000 1.012 119 T CA 0.230 62.342 62.100 0.020 0.000 1.151 119 T CB 1.417 70.300 68.868 0.025 0.000 0.946 119 T HN 0.155 nan 8.240 nan 0.000 0.542 120 P HA 0.306 nan 4.420 nan 0.000 0.225 120 P C -0.764 176.533 177.300 -0.006 0.000 1.768 120 P CA -0.046 63.056 63.100 0.002 0.000 0.943 120 P CB -0.248 31.453 31.700 0.002 0.000 1.936 121 I N 0.862 121.426 120.570 -0.009 0.000 2.545 121 I HA 0.237 4.407 4.170 -0.000 0.000 0.292 121 I C 0.976 177.083 176.117 -0.017 0.000 1.040 121 I CA -0.528 60.759 61.300 -0.023 0.000 1.068 121 I CB 2.520 40.498 38.000 -0.038 0.000 1.251 121 I HN 0.041 nan 8.210 nan 0.000 0.424 122 E N 2.441 122.629 120.200 -0.019 0.000 2.421 122 E HA 0.101 4.451 4.350 -0.000 0.000 0.209 122 E C 0.095 176.688 176.600 -0.010 0.000 0.871 122 E CA 0.171 56.564 56.400 -0.011 0.000 1.064 122 E CB 1.043 30.739 29.700 -0.007 0.000 1.075 122 E HN 0.728 nan 8.360 nan 0.000 0.513 123 S N -1.297 114.393 115.700 -0.017 0.000 2.671 123 S HA 0.621 5.091 4.470 -0.000 0.000 0.277 123 S C 0.658 175.250 174.600 -0.014 0.000 1.165 123 S CA -0.337 57.861 58.200 -0.003 0.000 0.822 123 S CB 1.279 64.484 63.200 0.008 0.000 1.150 123 S HN -0.008 nan 8.310 nan 0.000 0.479 124 A N 0.506 123.350 122.820 0.040 0.000 1.930 124 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 124 A C 1.966 179.568 177.584 0.029 0.000 1.175 124 A CA 1.817 53.893 52.037 0.064 0.000 0.627 124 A CB -1.259 17.923 19.000 0.303 0.000 0.815 124 A HN 0.981 nan 8.150 nan 0.000 0.443 125 E N 0.077 120.297 120.200 0.034 0.000 2.058 125 E HA -0.280 4.070 4.350 -0.000 0.000 0.194 125 E C 1.369 177.955 176.600 -0.023 0.000 0.997 125 E CA 1.636 58.037 56.400 0.002 0.000 0.801 125 E CB -0.183 29.512 29.700 -0.009 0.000 0.746 125 E HN 0.531 nan 8.360 nan 0.000 0.450 126 D N 0.600 120.980 120.400 -0.033 0.000 2.106 126 D HA -0.211 4.429 4.640 -0.000 0.000 0.191 126 D C 2.083 178.336 176.300 -0.079 0.000 0.997 126 D CA 1.115 55.087 54.000 -0.045 0.000 0.834 126 D CB -0.424 40.350 40.800 -0.043 0.000 0.956 126 D HN 0.244 nan 8.370 nan 0.000 0.448 127 L N 0.774 121.908 121.223 -0.150 0.000 2.013 127 L HA -0.225 4.114 4.340 -0.000 0.000 0.212 127 L C 2.464 179.219 176.870 -0.191 0.000 1.073 127 L CA 1.703 56.368 54.840 -0.293 0.000 0.753 127 L CB -0.612 41.047 42.059 -0.666 0.000 0.890 127 L HN 0.137 nan 8.230 nan 0.000 0.432 128 S N -1.079 114.555 115.700 -0.109 0.000 2.481 128 S HA -0.133 4.337 4.470 -0.000 0.000 0.231 128 S C 1.614 176.224 174.600 0.016 0.000 0.996 128 S CA 0.639 58.849 58.200 0.017 0.000 0.942 128 S CB -0.170 63.071 63.200 0.068 0.000 0.768 128 S HN 0.392 nan 8.310 nan 0.000 0.520 129 K N 0.764 121.158 120.400 -0.010 0.000 2.397 129 K HA 0.183 4.503 4.320 -0.000 0.000 0.202 129 K C 0.078 176.670 176.600 -0.012 0.000 1.022 129 K CA -0.080 56.204 56.287 -0.006 0.000 1.141 129 K CB 0.351 32.846 32.500 -0.009 0.000 0.857 129 K HN 0.685 nan 8.250 nan 0.000 0.514 130 Q N -2.248 117.539 119.800 -0.021 0.000 2.553 130 Q HA 0.269 4.609 4.340 -0.000 0.000 0.293 130 Q C 0.164 176.135 176.000 -0.048 0.000 1.038 130 Q CA -0.887 54.901 55.803 -0.025 0.000 0.777 130 Q CB 1.430 30.155 28.738 -0.021 0.000 1.487 130 Q HN -0.125 nan 8.270 nan 0.000 0.426 131 T N -1.815 112.711 114.554 -0.046 0.000 3.087 131 T HA 0.142 4.492 4.350 -0.000 0.000 0.283 131 T C 0.589 175.266 174.700 -0.039 0.000 0.956 131 T CA 0.574 62.630 62.100 -0.074 0.000 0.894 131 T CB 0.212 69.057 68.868 -0.039 0.000 1.160 131 T HN 0.627 nan 8.240 nan 0.000 0.532 132 E N 1.068 121.259 120.200 -0.015 0.000 2.107 132 E HA 0.197 4.547 4.350 -0.000 0.000 0.191 132 E C 0.152 176.764 176.600 0.020 0.000 0.982 132 E CA 0.789 57.193 56.400 0.006 0.000 0.809 132 E CB 0.019 29.724 29.700 0.009 0.000 0.756 132 E HN 0.641 nan 8.360 nan 0.000 0.459 133 I N 1.399 121.982 120.570 0.021 0.000 2.321 133 I HA 0.355 4.525 4.170 -0.000 0.000 0.291 133 I C 0.032 176.193 176.117 0.074 0.000 0.998 133 I CA -0.852 60.482 61.300 0.056 0.000 1.227 133 I CB 1.515 39.545 38.000 0.049 0.000 1.368 133 I HN 0.054 nan 8.210 nan 0.000 0.466 134 A N 6.848 129.727 122.820 0.099 0.000 2.287 134 A HA 0.733 5.052 4.320 -0.000 0.000 0.273 134 A C -0.938 176.678 177.584 0.053 0.000 1.091 134 A CA -0.006 52.083 52.037 0.087 0.000 0.817 134 A CB 0.469 19.602 19.000 0.222 0.000 1.069 134 A HN 0.730 nan 8.150 nan 0.000 0.492 135 Y N -2.656 117.632 120.300 -0.019 0.000 2.565 135 Y HA 0.685 5.235 4.550 -0.000 0.000 0.330 135 Y C -0.096 175.735 175.900 -0.114 0.000 1.150 135 Y CA -0.450 57.474 58.100 -0.293 0.000 1.055 135 Y CB 0.567 38.887 38.460 -0.233 0.000 1.337 135 Y HN 1.154 nan 8.280 nan 0.000 0.457 136 G N 0.230 109.024 108.800 -0.010 0.000 2.815 136 G HA2 0.696 4.656 3.960 -0.000 0.000 0.305 136 G HA3 0.696 4.656 3.960 -0.000 0.000 0.305 136 G C -1.206 173.850 174.900 0.260 0.000 1.277 136 G CA -0.393 44.736 45.100 0.049 0.000 0.795 136 G HN 1.299 nan 8.290 nan 0.000 0.528 137 T N -2.716 112.095 114.554 0.429 0.000 2.778 137 T HA 0.636 4.986 4.350 -0.000 0.000 0.293 137 T C -0.878 174.202 174.700 0.633 0.000 1.144 137 T CA -0.586 61.768 62.100 0.423 0.000 1.010 137 T CB 1.447 70.529 68.868 0.356 0.000 1.325 137 T HN 1.021 nan 8.240 nan 0.000 0.515 138 L N 1.655 123.158 121.223 0.466 0.000 2.461 138 L HA 0.435 4.775 4.340 -0.000 0.000 0.272 138 L C 0.079 177.137 176.870 0.314 0.000 1.197 138 L CA 0.235 55.324 54.840 0.416 0.000 0.836 138 L CB 0.156 42.399 42.059 0.307 0.000 1.105 138 L HN 0.716 nan 8.230 nan 0.000 0.477 139 D N 1.811 122.364 120.400 0.256 0.000 2.264 139 D HA 0.223 4.863 4.640 -0.000 0.000 0.249 139 D C 0.242 176.617 176.300 0.125 0.000 1.070 139 D CA 0.431 54.508 54.000 0.127 0.000 0.912 139 D CB 1.465 42.328 40.800 0.105 0.000 1.193 139 D HN 0.698 nan 8.370 nan 0.000 0.427 140 S N -0.070 115.674 115.700 0.072 0.000 3.672 140 S HA -0.095 4.375 4.470 -0.000 0.000 0.319 140 S C 0.281 174.972 174.600 0.152 0.000 1.151 140 S CA 0.714 58.975 58.200 0.102 0.000 0.911 140 S CB -1.273 62.000 63.200 0.121 0.000 0.939 140 S HN 0.761 nan 8.310 nan 0.000 0.524 141 G N 0.348 109.217 108.800 0.116 0.000 2.733 141 G HA2 0.626 4.586 3.960 -0.000 0.000 0.288 141 G HA3 0.626 4.586 3.960 -0.000 0.000 0.288 141 G C 0.592 175.527 174.900 0.058 0.000 1.373 141 G CA 0.156 45.308 45.100 0.086 0.000 0.895 141 G HN 0.667 nan 8.290 nan 0.000 0.479 142 S N -1.201 114.508 115.700 0.015 0.000 2.428 142 S HA -0.087 4.383 4.470 -0.000 0.000 0.230 142 S C 1.975 176.600 174.600 0.041 0.000 1.014 142 S CA 1.989 60.202 58.200 0.022 0.000 0.957 142 S CB -0.345 62.845 63.200 -0.017 0.000 0.784 142 S HN 0.447 nan 8.310 nan 0.000 0.499 143 T N 2.213 116.791 114.554 0.039 0.000 2.737 143 T HA -0.010 4.340 4.350 -0.000 0.000 0.265 143 T C 1.743 176.623 174.700 0.300 0.000 1.038 143 T CA 1.499 63.663 62.100 0.107 0.000 1.144 143 T CB -0.281 68.637 68.868 0.082 0.000 0.866 143 T HN 0.526 nan 8.240 nan 0.000 0.434 144 K N 0.749 121.296 120.400 0.244 0.000 2.032 144 K HA -0.152 4.168 4.320 -0.000 0.000 0.209 144 K C 2.269 178.910 176.600 0.068 0.000 1.048 144 K CA 1.234 57.676 56.287 0.258 0.000 0.927 144 K CB 0.024 32.599 32.500 0.127 0.000 0.712 144 K HN 0.112 nan 8.250 nan 0.000 0.441 145 E N 0.179 120.383 120.200 0.007 0.000 2.118 145 E HA -0.206 4.143 4.350 -0.000 0.000 0.195 145 E C 1.716 178.245 176.600 -0.118 0.000 0.992 145 E CA 0.974 57.316 56.400 -0.097 0.000 0.804 145 E CB -0.356 29.322 29.700 -0.037 0.000 0.741 145 E HN 0.390 nan 8.360 nan 0.000 0.458 146 F N 0.403 120.249 119.950 -0.173 0.000 2.095 146 F HA -0.227 4.299 4.527 -0.000 0.000 0.298 146 F C 2.009 177.597 175.800 -0.354 0.000 1.104 146 F CA 1.355 59.186 58.000 -0.282 0.000 1.232 146 F CB -0.320 38.457 39.000 -0.372 0.000 0.987 146 F HN -0.095 nan 8.300 nan 0.000 0.475 147 F N 0.549 120.483 119.950 -0.026 0.000 2.186 147 F HA -0.061 4.466 4.527 -0.000 0.000 0.299 147 F C 2.702 178.123 175.800 -0.632 0.000 1.090 147 F CA 1.626 59.562 58.000 -0.106 0.000 1.307 147 F CB -0.828 38.364 39.000 0.320 0.000 1.019 147 F HN -0.133 nan 8.300 nan 0.000 0.489 148 R N 0.311 120.224 120.500 -0.978 0.000 2.105 148 R HA -0.147 4.192 4.340 -0.000 0.000 0.239 148 R C 1.900 177.745 176.300 -0.758 0.000 1.135 148 R CA 1.309 56.457 56.100 -1.586 0.000 0.967 148 R CB 0.024 29.665 30.300 -1.099 0.000 0.861 148 R HN 0.073 nan 8.270 nan 0.000 0.442 149 R N -0.177 120.024 120.500 -0.498 0.000 2.290 149 R HA 0.141 4.481 4.340 -0.000 0.000 0.197 149 R C 0.711 176.832 176.300 -0.298 0.000 0.913 149 R CA 0.080 55.984 56.100 -0.327 0.000 1.040 149 R CB -0.053 30.089 30.300 -0.263 0.000 0.992 149 R HN 0.011 nan 8.270 nan 0.000 0.500 150 S N 1.360 116.830 115.700 -0.384 0.000 2.562 150 S HA 0.062 4.532 4.470 -0.000 0.000 0.281 150 S C 0.910 175.434 174.600 -0.127 0.000 1.333 150 S CA -0.050 57.951 58.200 -0.331 0.000 1.052 150 S CB 0.598 63.546 63.200 -0.420 0.000 0.884 150 S HN -0.016 nan 8.310 nan 0.000 0.506 151 K N 3.121 123.462 120.400 -0.098 0.000 2.358 151 K HA 0.239 4.559 4.320 -0.000 0.000 0.197 151 K C -0.148 176.429 176.600 -0.039 0.000 1.025 151 K CA -0.044 56.216 56.287 -0.046 0.000 1.104 151 K CB -0.191 32.281 32.500 -0.046 0.000 0.855 151 K HN 0.508 nan 8.250 nan 0.000 0.531 152 I N 1.283 121.822 120.570 -0.051 0.000 2.648 152 I HA -0.064 4.106 4.170 -0.000 0.000 0.284 152 I C 1.681 177.723 176.117 -0.124 0.000 1.153 152 I CA 0.019 61.247 61.300 -0.121 0.000 1.426 152 I CB 1.095 38.959 38.000 -0.226 0.000 1.381 152 I HN 0.065 nan 8.210 nan 0.000 0.571 153 A N 5.792 128.534 122.820 -0.130 0.000 1.873 153 A HA -0.151 4.168 4.320 -0.000 0.000 0.218 153 A C 2.180 179.734 177.584 -0.051 0.000 1.193 153 A CA 2.108 54.104 52.037 -0.068 0.000 0.629 153 A CB -0.848 18.113 19.000 -0.066 0.000 0.826 153 A HN 0.599 nan 8.150 nan 0.000 0.447 154 V N -0.933 118.876 119.914 -0.175 0.000 2.358 154 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 154 V C 2.354 178.544 176.094 0.160 0.000 1.047 154 V CA 1.988 64.235 62.300 -0.087 0.000 1.035 154 V CB -0.959 30.739 31.823 -0.207 0.000 0.658 154 V HN 0.560 nan 8.190 nan 0.000 0.452 155 F N 0.594 120.661 119.950 0.195 0.000 2.206 155 F HA -0.048 4.479 4.527 -0.000 0.000 0.298 155 F C 2.211 178.230 175.800 0.366 0.000 1.090 155 F CA 1.117 59.311 58.000 0.324 0.000 1.323 155 F CB -1.180 37.879 39.000 0.098 0.000 1.028 155 F HN 0.286 nan 8.300 nan 0.000 0.492 156 D N 0.432 121.047 120.400 0.358 0.000 2.117 156 D HA -0.207 4.433 4.640 -0.000 0.000 0.197 156 D C 2.240 178.748 176.300 0.347 0.000 0.987 156 D CA 1.414 55.604 54.000 0.317 0.000 0.829 156 D CB -0.069 40.835 40.800 0.172 0.000 0.961 156 D HN 0.170 nan 8.370 nan 0.000 0.460 157 K N -0.583 119.980 120.400 0.273 0.000 2.057 157 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 157 K C 2.150 178.948 176.600 0.331 0.000 1.049 157 K CA 1.164 57.596 56.287 0.243 0.000 0.931 157 K CB -0.070 32.532 32.500 0.169 0.000 0.714 157 K HN 0.217 nan 8.250 nan 0.000 0.440 158 M N -0.495 119.369 119.600 0.440 0.000 2.175 158 M HA -0.178 4.302 4.480 -0.000 0.000 0.264 158 M C 2.040 178.651 176.300 0.518 0.000 1.063 158 M CA 1.399 57.022 55.300 0.539 0.000 1.119 158 M CB -0.373 32.576 32.600 0.581 0.000 1.377 158 M HN 0.412 nan 8.290 nan 0.000 0.415 159 W N 1.098 122.615 121.300 0.362 0.000 2.388 159 W HA -0.147 4.513 4.660 -0.000 0.000 0.294 159 W C 1.567 178.199 176.519 0.189 0.000 1.212 159 W CA 1.594 59.107 57.345 0.281 0.000 1.271 159 W CB -0.238 29.407 29.460 0.309 0.000 1.126 159 W HN 0.158 nan 8.180 nan 0.000 0.535 160 T N 0.559 115.202 114.554 0.148 0.000 2.720 160 T HA -0.314 4.036 4.350 -0.000 0.000 0.268 160 T C 1.341 175.983 174.700 -0.097 0.000 1.037 160 T CA 2.075 64.164 62.100 -0.018 0.000 1.144 160 T CB -0.945 67.984 68.868 0.101 0.000 0.864 160 T HN 0.384 nan 8.240 nan 0.000 0.444 161 Y N 1.669 121.916 120.300 -0.089 0.000 2.089 161 Y HA -0.099 4.451 4.550 -0.000 0.000 0.282 161 Y C 2.347 178.072 175.900 -0.292 0.000 1.139 161 Y CA 1.335 59.340 58.100 -0.159 0.000 1.123 161 Y CB -0.512 37.875 38.460 -0.122 0.000 0.980 161 Y HN 0.070 nan 8.280 nan 0.000 0.493 162 M N 0.887 120.118 119.600 -0.615 0.000 2.108 162 M HA -0.236 4.244 4.480 -0.000 0.000 0.261 162 M C 2.314 178.189 176.300 -0.709 0.000 1.066 162 M CA 2.360 57.169 55.300 -0.819 0.000 1.107 162 M CB -0.460 31.925 32.600 -0.358 0.000 1.356 162 M HN 0.405 nan 8.290 nan 0.000 0.406 163 R N 0.062 120.103 120.500 -0.765 0.000 2.193 163 R HA -0.065 4.275 4.340 -0.000 0.000 0.229 163 R C 1.395 177.475 176.300 -0.366 0.000 1.110 163 R CA 1.745 57.431 56.100 -0.690 0.000 0.988 163 R CB -0.562 29.074 30.300 -1.106 0.000 0.871 163 R HN 0.397 nan 8.270 nan 0.000 0.458 164 S N -0.765 114.699 115.700 -0.394 0.000 2.730 164 S HA 0.460 4.930 4.470 -0.000 0.000 0.244 164 S C 0.441 174.861 174.600 -0.299 0.000 1.022 164 S CA -0.387 57.653 58.200 -0.267 0.000 1.014 164 S CB 0.846 63.929 63.200 -0.195 0.000 0.963 164 S HN 0.420 nan 8.310 nan 0.000 0.540 165 A N 2.044 124.578 122.820 -0.478 0.000 2.440 165 A HA 0.562 4.882 4.320 -0.000 0.000 0.251 165 A C 0.185 177.602 177.584 -0.278 0.000 1.089 165 A CA 0.002 51.748 52.037 -0.485 0.000 0.779 165 A CB 0.247 18.724 19.000 -0.872 0.000 1.022 165 A HN 0.413 nan 8.150 nan 0.000 0.492 166 E N 2.019 122.112 120.200 -0.178 0.000 2.256 166 E HA 0.483 4.832 4.350 -0.000 0.000 0.268 166 E C -2.455 174.097 176.600 -0.080 0.000 0.877 166 E CA -1.481 54.852 56.400 -0.112 0.000 0.757 166 E CB 1.039 30.692 29.700 -0.078 0.000 1.183 166 E HN 0.601 nan 8.360 nan 0.000 0.418 167 P HA 0.081 nan 4.420 nan 0.000 0.272 167 P C -0.137 177.099 177.300 -0.106 0.000 1.240 167 P CA -0.497 62.559 63.100 -0.073 0.000 0.791 167 P CB 0.455 32.117 31.700 -0.062 0.000 0.978 168 S N 0.042 115.693 115.700 -0.082 0.000 2.626 168 S HA -0.003 4.467 4.470 -0.000 0.000 0.303 168 S C 1.179 175.681 174.600 -0.164 0.000 1.256 168 S CA -0.226 57.919 58.200 -0.092 0.000 1.069 168 S CB -0.248 62.978 63.200 0.043 0.000 0.807 168 S HN 0.340 nan 8.310 nan 0.000 0.500 169 V N 3.925 123.613 119.914 -0.376 0.000 3.461 169 V HA 0.322 4.442 4.120 -0.000 0.000 0.267 169 V C 0.305 176.265 176.094 -0.224 0.000 1.186 169 V CA 0.144 62.272 62.300 -0.287 0.000 1.154 169 V CB -1.301 30.281 31.823 -0.402 0.000 0.802 169 V HN 0.628 nan 8.190 nan 0.000 0.474 170 F N 1.498 121.511 119.950 0.104 0.000 2.375 170 F HA 0.694 5.221 4.527 -0.000 0.000 0.333 170 F C 0.323 176.191 175.800 0.113 0.000 1.104 170 F CA -0.791 57.301 58.000 0.152 0.000 1.149 170 F CB 1.420 40.495 39.000 0.124 0.000 1.190 170 F HN 0.029 nan 8.300 nan 0.000 0.533 171 V N 0.653 120.771 119.914 0.340 0.000 3.046 171 V HA 0.602 4.721 4.120 -0.000 0.000 0.316 171 V C 0.423 176.631 176.094 0.190 0.000 1.104 171 V CA -1.133 61.270 62.300 0.172 0.000 1.006 171 V CB 2.029 33.885 31.823 0.055 0.000 1.058 171 V HN 0.837 nan 8.190 nan 0.000 0.440 172 R N 0.634 121.207 120.500 0.122 0.000 2.254 172 R HA 0.272 4.612 4.340 -0.000 0.000 0.195 172 R C 0.530 176.914 176.300 0.140 0.000 0.957 172 R CA 0.772 56.947 56.100 0.125 0.000 1.024 172 R CB -0.124 30.227 30.300 0.084 0.000 0.952 172 R HN 0.917 nan 8.270 nan 0.000 0.484 173 T N -3.964 110.668 114.554 0.131 0.000 2.883 173 T HA 0.258 4.608 4.350 -0.000 0.000 0.301 173 T C 0.579 175.377 174.700 0.164 0.000 1.158 173 T CA -0.690 61.502 62.100 0.153 0.000 1.007 173 T CB 2.049 70.978 68.868 0.102 0.000 1.186 173 T HN -0.102 nan 8.240 nan 0.000 0.499 174 T N 1.309 116.000 114.554 0.227 0.000 2.720 174 T HA -0.066 4.284 4.350 -0.000 0.000 0.268 174 T C 2.400 177.174 174.700 0.123 0.000 1.037 174 T CA 1.832 64.091 62.100 0.266 0.000 1.144 174 T CB -0.858 68.194 68.868 0.307 0.000 0.864 174 T HN 0.870 nan 8.240 nan 0.000 0.444 175 A N 1.326 124.207 122.820 0.101 0.000 1.917 175 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 175 A C 2.215 179.795 177.584 -0.007 0.000 1.182 175 A CA 2.095 54.166 52.037 0.058 0.000 0.633 175 A CB -0.665 18.371 19.000 0.059 0.000 0.819 175 A HN 0.642 nan 8.150 nan 0.000 0.448 176 E N -0.680 119.505 120.200 -0.026 0.000 2.077 176 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 176 E C 2.090 178.572 176.600 -0.196 0.000 0.989 176 E CA 1.008 57.361 56.400 -0.079 0.000 0.800 176 E CB -0.424 29.248 29.700 -0.046 0.000 0.746 176 E HN 0.521 nan 8.360 nan 0.000 0.452 177 G N 0.497 109.081 108.800 -0.360 0.000 2.418 177 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 177 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 177 G C 1.647 176.278 174.900 -0.448 0.000 1.158 177 G CA 0.948 45.553 45.100 -0.825 0.000 0.771 177 G HN 0.229 nan 8.290 nan 0.000 0.545 178 V N 1.582 121.368 119.914 -0.212 0.000 2.295 178 V HA -0.116 4.004 4.120 -0.000 0.000 0.246 178 V C 3.338 179.433 176.094 0.002 0.000 1.049 178 V CA 1.967 64.269 62.300 0.003 0.000 1.024 178 V CB -0.901 30.972 31.823 0.083 0.000 0.648 178 V HN 0.471 nan 8.190 nan 0.000 0.447 179 A N 0.027 122.828 122.820 -0.032 0.000 1.908 179 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 179 A C 2.403 179.959 177.584 -0.046 0.000 1.181 179 A CA 2.253 54.273 52.037 -0.028 0.000 0.627 179 A CB -0.588 18.389 19.000 -0.038 0.000 0.818 179 A HN 0.503 nan 8.150 nan 0.000 0.445 180 R N -0.556 119.879 120.500 -0.108 0.000 2.075 180 R HA -0.072 4.267 4.340 -0.000 0.000 0.232 180 R C 1.944 178.247 176.300 0.004 0.000 1.126 180 R CA 1.571 57.567 56.100 -0.174 0.000 0.963 180 R CB -0.398 29.613 30.300 -0.482 0.000 0.858 180 R HN 0.297 nan 8.270 nan 0.000 0.435 181 V N 1.034 121.047 119.914 0.167 0.000 2.255 181 V HA -0.275 3.844 4.120 -0.000 0.000 0.247 181 V C 2.392 178.561 176.094 0.125 0.000 1.051 181 V CA 2.124 64.569 62.300 0.242 0.000 1.018 181 V CB -0.494 31.465 31.823 0.227 0.000 0.641 181 V HN 0.392 nan 8.190 nan 0.000 0.445 182 R N 0.550 121.096 120.500 0.077 0.000 2.096 182 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 182 R C 2.199 178.521 176.300 0.037 0.000 1.127 182 R CA 1.649 57.781 56.100 0.052 0.000 0.968 182 R CB -0.260 30.063 30.300 0.038 0.000 0.861 182 R HN 0.678 nan 8.270 nan 0.000 0.440 183 K N -0.811 119.602 120.400 0.023 0.000 2.404 183 K HA 0.178 4.498 4.320 -0.000 0.000 0.194 183 K C 1.000 177.611 176.600 0.017 0.000 1.023 183 K CA 0.633 56.926 56.287 0.010 0.000 1.094 183 K CB 0.618 33.111 32.500 -0.011 0.000 0.841 183 K HN -0.154 nan 8.250 nan 0.000 0.523 184 S N 1.295 117.020 115.700 0.042 0.000 2.575 184 S HA 0.124 4.594 4.470 -0.000 0.000 0.215 184 S C -0.374 174.262 174.600 0.061 0.000 0.966 184 S CA -0.239 57.995 58.200 0.056 0.000 0.911 184 S CB -0.114 63.154 63.200 0.112 0.000 0.780 184 S HN 0.367 nan 8.310 nan 0.000 0.514 185 K N 0.289 120.720 120.400 0.051 0.000 3.071 185 K HA -0.212 4.108 4.320 -0.000 0.000 0.265 185 K C 0.768 177.399 176.600 0.051 0.000 1.060 185 K CA 0.345 56.658 56.287 0.044 0.000 0.767 185 K CB -2.001 30.518 32.500 0.032 0.000 1.241 185 K HN 0.554 nan 8.250 nan 0.000 0.486 186 G N -0.385 108.456 108.800 0.067 0.000 2.176 186 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.253 186 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.253 186 G C 0.552 175.499 174.900 0.077 0.000 0.979 186 G CA 0.477 45.617 45.100 0.066 0.000 0.641 186 G HN 0.204 nan 8.290 nan 0.000 0.530 187 K N -0.740 119.718 120.400 0.097 0.000 2.404 187 K HA 0.281 4.600 4.320 -0.000 0.000 0.194 187 K C -0.117 176.597 176.600 0.189 0.000 1.023 187 K CA -0.131 56.221 56.287 0.109 0.000 1.094 187 K CB 0.404 32.955 32.500 0.086 0.000 0.841 187 K HN 0.563 nan 8.250 nan 0.000 0.523 188 Y N 0.370 120.705 120.300 0.058 0.000 2.386 188 Y HA 0.482 5.032 4.550 -0.000 0.000 0.334 188 Y C -1.358 174.610 175.900 0.114 0.000 1.002 188 Y CA -1.272 56.877 58.100 0.083 0.000 1.068 188 Y CB 1.553 40.046 38.460 0.054 0.000 1.203 188 Y HN -0.016 nan 8.280 nan 0.000 0.443 189 A N 5.130 127.748 122.820 -0.336 0.000 2.337 189 A HA 0.614 4.934 4.320 -0.000 0.000 0.329 189 A C -2.363 174.995 177.584 -0.377 0.000 1.146 189 A CA -0.553 51.358 52.037 -0.209 0.000 0.800 189 A CB 0.737 19.677 19.000 -0.100 0.000 1.220 189 A HN 0.691 nan 8.150 nan 0.000 0.472 190 Y N 2.080 122.245 120.300 -0.225 0.000 2.335 190 Y HA 0.590 5.140 4.550 -0.000 0.000 0.338 190 Y C -0.921 174.977 175.900 -0.004 0.000 0.977 190 Y CA -1.252 56.791 58.100 -0.096 0.000 1.114 190 Y CB 1.275 39.810 38.460 0.125 0.000 1.182 190 Y HN 0.553 nan 8.280 nan 0.000 0.463 191 L N 8.169 129.196 121.223 -0.326 0.000 2.260 191 L HA 0.532 4.872 4.340 -0.000 0.000 0.289 191 L C -0.466 176.092 176.870 -0.521 0.000 1.057 191 L CA -0.244 54.425 54.840 -0.284 0.000 0.811 191 L CB 0.375 42.393 42.059 -0.069 0.000 1.184 191 L HN 0.677 nan 8.230 nan 0.000 0.429 192 L N -0.100 120.908 121.223 -0.358 0.000 2.630 192 L HA 0.640 4.980 4.340 -0.000 0.000 0.258 192 L C -0.952 175.848 176.870 -0.118 0.000 1.072 192 L CA -1.112 53.557 54.840 -0.285 0.000 0.885 192 L CB 1.855 43.738 42.059 -0.294 0.000 1.502 192 L HN 0.330 nan 8.230 nan 0.000 0.406 193 E N 0.498 120.670 120.200 -0.047 0.000 2.366 193 E HA 0.134 4.484 4.350 -0.000 0.000 0.266 193 E C 0.785 177.409 176.600 0.041 0.000 1.051 193 E CA 0.345 56.731 56.400 -0.024 0.000 0.884 193 E CB 1.464 31.183 29.700 0.033 0.000 1.006 193 E HN 0.745 nan 8.360 nan 0.000 0.417 194 S N 1.455 117.152 115.700 -0.006 0.000 2.400 194 S HA -0.237 4.232 4.470 -0.000 0.000 0.232 194 S C 1.932 176.614 174.600 0.137 0.000 1.025 194 S CA 1.767 59.988 58.200 0.035 0.000 0.993 194 S CB -0.778 62.407 63.200 -0.026 0.000 0.808 194 S HN 0.711 nan 8.310 nan 0.000 0.478 195 T N 0.659 115.311 114.554 0.164 0.000 2.708 195 T HA -0.039 4.310 4.350 -0.000 0.000 0.266 195 T C 1.828 176.889 174.700 0.603 0.000 1.037 195 T CA 1.519 63.827 62.100 0.347 0.000 1.146 195 T CB -0.602 68.514 68.868 0.415 0.000 0.865 195 T HN 0.318 nan 8.240 nan 0.000 0.435 196 M N 1.487 121.364 119.600 0.460 0.000 2.132 196 M HA 0.005 4.485 4.480 -0.000 0.000 0.263 196 M C 2.524 179.032 176.300 0.347 0.000 1.065 196 M CA 1.236 56.777 55.300 0.401 0.000 1.122 196 M CB -0.464 32.336 32.600 0.334 0.000 1.365 196 M HN 0.195 nan 8.290 nan 0.000 0.411 197 N N 0.511 119.374 118.700 0.272 0.000 2.069 197 N HA -0.186 4.553 4.740 -0.000 0.000 0.191 197 N C 1.401 177.049 175.510 0.230 0.000 1.031 197 N CA 1.721 54.900 53.050 0.215 0.000 0.852 197 N CB -0.050 38.522 38.487 0.142 0.000 1.018 197 N HN 0.429 nan 8.380 nan 0.000 0.423 198 E N -1.362 119.014 120.200 0.292 0.000 2.150 198 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 198 E C 1.613 178.428 176.600 0.358 0.000 0.985 198 E CA 0.642 57.239 56.400 0.328 0.000 0.814 198 E CB -0.202 29.721 29.700 0.372 0.000 0.752 198 E HN 0.447 nan 8.360 nan 0.000 0.466 199 Y N 1.261 121.706 120.300 0.242 0.000 2.145 199 Y HA -0.230 4.320 4.550 -0.000 0.000 0.286 199 Y C 1.941 177.824 175.900 -0.029 0.000 1.145 199 Y CA 1.309 59.348 58.100 -0.101 0.000 1.148 199 Y CB -0.034 38.166 38.460 -0.433 0.000 0.981 199 Y HN -0.018 nan 8.280 nan 0.000 0.507 200 I N 0.763 121.357 120.570 0.040 0.000 2.394 200 I HA -0.248 3.922 4.170 -0.000 0.000 0.251 200 I C 2.355 178.441 176.117 -0.052 0.000 1.136 200 I CA 1.562 62.845 61.300 -0.028 0.000 1.425 200 I CB -1.319 36.757 38.000 0.126 0.000 1.079 200 I HN 0.423 nan 8.210 nan 0.000 0.425 201 E N 0.500 120.712 120.200 0.019 0.000 2.204 201 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 201 E C 1.262 177.860 176.600 -0.003 0.000 0.990 201 E CA 0.847 57.269 56.400 0.036 0.000 0.821 201 E CB 0.269 30.023 29.700 0.090 0.000 0.750 201 E HN 0.391 nan 8.360 nan 0.000 0.477 202 Q N 0.421 120.183 119.800 -0.062 0.000 2.204 202 Q HA 0.122 4.462 4.340 -0.000 0.000 0.209 202 Q C -0.475 175.425 176.000 -0.167 0.000 0.861 202 Q CA 0.155 55.914 55.803 -0.072 0.000 0.971 202 Q CB 0.691 29.423 28.738 -0.009 0.000 1.095 202 Q HN 0.043 nan 8.270 nan 0.000 0.486 203 R N 0.628 121.010 120.500 -0.197 0.000 2.637 203 R HA 0.399 4.739 4.340 -0.000 0.000 0.291 203 R C 0.008 176.257 176.300 -0.084 0.000 0.963 203 R CA -0.692 55.295 56.100 -0.188 0.000 0.901 203 R CB 1.390 31.522 30.300 -0.279 0.000 1.160 203 R HN -0.035 nan 8.270 nan 0.000 0.457 204 K N 2.388 122.756 120.400 -0.054 0.000 2.527 204 K HA 0.010 4.330 4.320 -0.000 0.000 0.278 204 K C -1.426 175.165 176.600 -0.015 0.000 0.981 204 K CA -0.779 55.493 56.287 -0.024 0.000 1.009 204 K CB 0.298 32.790 32.500 -0.013 0.000 0.895 204 K HN 0.246 nan 8.250 nan 0.000 0.493 205 P HA 0.099 nan 4.420 nan 0.000 0.249 205 P C -0.766 176.536 177.300 0.003 0.000 1.241 205 P CA -0.047 63.055 63.100 0.003 0.000 0.781 205 P CB -0.094 31.612 31.700 0.010 0.000 1.088 206 c N 0.591 119.190 118.600 -0.002 0.000 4.350 206 c HA -0.109 4.461 4.570 -0.000 0.000 0.302 206 c C 1.013 175.112 174.090 0.015 0.000 1.390 206 c CA 0.856 57.187 56.329 0.003 0.000 2.016 206 c CB -2.896 39.615 42.510 0.003 0.000 1.271 206 c HN 0.522 nan 8.230 nan 0.000 0.760 207 D N -0.595 119.818 120.400 0.021 0.000 2.479 207 D HA 0.181 4.821 4.640 -0.000 0.000 0.218 207 D C 0.486 176.809 176.300 0.039 0.000 1.177 207 D CA 0.766 54.783 54.000 0.028 0.000 0.830 207 D CB 0.085 40.901 40.800 0.027 0.000 1.014 207 D HN 0.692 nan 8.370 nan 0.000 0.503 208 T N -2.956 111.624 114.554 0.044 0.000 2.926 208 T HA 0.727 5.077 4.350 -0.000 0.000 0.289 208 T C -0.387 174.347 174.700 0.056 0.000 1.054 208 T CA -0.930 61.205 62.100 0.059 0.000 1.015 208 T CB 2.545 71.461 68.868 0.079 0.000 1.167 208 T HN 0.060 nan 8.240 nan 0.000 0.526 209 M N 1.177 120.814 119.600 0.062 0.000 2.421 209 M HA 0.449 4.929 4.480 -0.000 0.000 0.287 209 M C -1.375 174.960 176.300 0.059 0.000 1.183 209 M CA -0.760 54.574 55.300 0.056 0.000 0.916 209 M CB 2.466 35.091 32.600 0.042 0.000 1.701 209 M HN 0.861 nan 8.290 nan 0.000 0.470 210 K N 3.495 123.932 120.400 0.060 0.000 2.234 210 K HA 0.613 4.932 4.320 -0.000 0.000 0.282 210 K C -1.325 175.295 176.600 0.033 0.000 1.039 210 K CA -0.517 55.801 56.287 0.052 0.000 0.928 210 K CB 0.825 33.363 32.500 0.063 0.000 1.039 210 K HN 0.540 nan 8.250 nan 0.000 0.470 211 V N 0.492 120.418 119.914 0.020 0.000 2.823 211 V HA 0.857 4.977 4.120 -0.000 0.000 0.312 211 V C 0.127 176.223 176.094 0.004 0.000 1.072 211 V CA -0.005 62.302 62.300 0.011 0.000 0.937 211 V CB 0.778 32.605 31.823 0.006 0.000 1.013 211 V HN 1.103 nan 8.190 nan 0.000 0.430 212 G N 1.909 110.712 108.800 0.004 0.000 2.855 212 G HA2 0.323 4.283 3.960 -0.000 0.000 0.352 212 G HA3 0.323 4.283 3.960 -0.000 0.000 0.352 212 G C 0.248 175.149 174.900 0.002 0.000 1.415 212 G CA 0.003 45.106 45.100 0.004 0.000 0.871 212 G HN 2.141 nan 8.290 nan 0.000 0.543 213 G N -0.557 108.245 108.800 0.003 0.000 2.547 213 G HA2 0.525 4.484 3.960 -0.000 0.000 0.291 213 G HA3 0.525 4.484 3.960 -0.000 0.000 0.291 213 G C 0.127 175.016 174.900 -0.019 0.000 1.211 213 G CA -0.153 44.943 45.100 -0.006 0.000 0.950 213 G HN 0.848 nan 8.290 nan 0.000 0.504 214 N N -0.744 117.931 118.700 -0.043 0.000 2.492 214 N HA 0.095 4.835 4.740 -0.000 0.000 0.260 214 N C 1.149 176.605 175.510 -0.090 0.000 1.215 214 N CA -0.537 52.460 53.050 -0.088 0.000 0.923 214 N CB 1.457 39.877 38.487 -0.112 0.000 1.092 214 N HN 0.155 nan 8.380 nan 0.000 0.448 215 L N 0.653 121.768 121.223 -0.181 0.000 2.313 215 L HA 0.046 4.386 4.340 -0.000 0.000 0.214 215 L C 0.643 177.374 176.870 -0.231 0.000 1.119 215 L CA 1.193 55.906 54.840 -0.211 0.000 0.809 215 L CB -0.653 41.066 42.059 -0.566 0.000 0.933 215 L HN 0.677 nan 8.230 nan 0.000 0.449 216 D N -3.810 116.402 120.400 -0.312 0.000 2.759 216 D HA 0.414 5.054 4.640 -0.000 0.000 0.321 216 D C -0.884 175.299 176.300 -0.195 0.000 1.267 216 D CA -0.724 53.141 54.000 -0.225 0.000 0.933 216 D CB 1.105 41.708 40.800 -0.329 0.000 1.431 216 D HN -0.250 nan 8.370 nan 0.000 0.504 217 S N -0.945 114.662 115.700 -0.155 0.000 2.672 217 S HA 0.682 5.152 4.470 -0.000 0.000 0.291 217 S C -0.651 173.846 174.600 -0.172 0.000 1.145 217 S CA -0.941 57.164 58.200 -0.159 0.000 1.013 217 S CB 1.341 64.472 63.200 -0.115 0.000 1.017 217 S HN 0.668 nan 8.310 nan 0.000 0.487 218 K N 0.875 121.141 120.400 -0.224 0.000 2.395 218 K HA 0.855 5.175 4.320 -0.000 0.000 0.272 218 K C -0.596 175.809 176.600 -0.324 0.000 0.984 218 K CA -1.298 54.843 56.287 -0.244 0.000 0.816 218 K CB 0.866 33.224 32.500 -0.237 0.000 1.504 218 K HN 0.626 nan 8.250 nan 0.000 0.375 219 G N -0.217 108.368 108.800 -0.358 0.000 2.690 219 G HA2 0.557 4.517 3.960 -0.000 0.000 0.291 219 G HA3 0.557 4.517 3.960 -0.000 0.000 0.291 219 G C -1.933 172.696 174.900 -0.453 0.000 1.403 219 G CA -0.618 44.209 45.100 -0.455 0.000 0.864 219 G HN 0.284 nan 8.290 nan 0.000 0.480 220 Y N -0.178 119.809 120.300 -0.521 0.000 2.310 220 Y HA 0.658 5.208 4.550 -0.000 0.000 0.326 220 Y C 0.958 176.466 175.900 -0.653 0.000 1.151 220 Y CA -0.827 56.896 58.100 -0.628 0.000 1.195 220 Y CB 1.880 39.795 38.460 -0.909 0.000 1.210 220 Y HN 0.683 nan 8.280 nan 0.000 0.483 221 G N 2.181 110.968 108.800 -0.022 0.000 2.533 221 G HA2 0.630 4.590 3.960 -0.000 0.000 0.304 221 G HA3 0.630 4.590 3.960 -0.000 0.000 0.304 221 G C -1.221 174.026 174.900 0.580 0.000 1.263 221 G CA -0.971 44.300 45.100 0.285 0.000 0.964 221 G HN 0.561 nan 8.290 nan 0.000 0.479 222 I N 1.211 122.096 120.570 0.524 0.000 2.441 222 I HA 0.419 4.589 4.170 -0.000 0.000 0.287 222 I C 0.706 176.908 176.117 0.143 0.000 1.049 222 I CA -0.240 61.245 61.300 0.308 0.000 1.381 222 I CB 1.467 39.581 38.000 0.191 0.000 1.409 222 I HN 0.495 nan 8.210 nan 0.000 0.523 223 A N 5.022 127.824 122.820 -0.031 0.000 2.337 223 A HA 0.827 5.147 4.320 -0.000 0.000 0.329 223 A C -0.152 177.286 177.584 -0.243 0.000 1.146 223 A CA -0.425 51.419 52.037 -0.321 0.000 0.800 223 A CB 1.269 19.912 19.000 -0.596 0.000 1.220 223 A HN 0.730 nan 8.150 nan 0.000 0.472 224 T N -0.244 114.149 114.554 -0.269 0.000 2.901 224 T HA 0.782 5.132 4.350 -0.000 0.000 0.293 224 T C -3.176 171.384 174.700 -0.234 0.000 1.084 224 T CA -2.184 59.791 62.100 -0.208 0.000 1.008 224 T CB 1.499 70.277 68.868 -0.150 0.000 1.170 224 T HN 0.314 nan 8.240 nan 0.000 0.509 225 P HA 0.187 nan 4.420 nan 0.000 0.269 225 P C -0.238 176.961 177.300 -0.168 0.000 1.215 225 P CA -0.516 62.466 63.100 -0.197 0.000 0.780 225 P CB 0.339 31.944 31.700 -0.159 0.000 0.898 226 K N 1.870 122.169 120.400 -0.170 0.000 2.543 226 K HA 0.005 4.325 4.320 -0.000 0.000 0.279 226 K C 1.567 178.110 176.600 -0.095 0.000 1.001 226 K CA 1.572 57.782 56.287 -0.128 0.000 1.088 226 K CB -0.978 31.452 32.500 -0.118 0.000 0.863 226 K HN 0.876 nan 8.250 nan 0.000 0.488 227 G N 2.142 110.896 108.800 -0.076 0.000 2.187 227 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.261 227 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.261 227 G C 0.309 175.173 174.900 -0.059 0.000 1.000 227 G CA 0.929 45.995 45.100 -0.057 0.000 0.718 227 G HN 0.682 nan 8.290 nan 0.000 0.519 228 S N -0.092 115.563 115.700 -0.076 0.000 2.560 228 S HA 0.440 4.910 4.470 -0.000 0.000 0.284 228 S C 1.968 176.532 174.600 -0.060 0.000 1.327 228 S CA 0.844 58.997 58.200 -0.077 0.000 1.055 228 S CB 0.843 63.982 63.200 -0.101 0.000 0.868 228 S HN 1.441 nan 8.310 nan 0.000 0.506 229 S N 4.959 120.627 115.700 -0.054 0.000 2.453 229 S HA -0.006 4.464 4.470 -0.000 0.000 0.231 229 S C 1.804 176.382 174.600 -0.036 0.000 1.005 229 S CA 0.425 58.602 58.200 -0.038 0.000 0.949 229 S CB -0.556 62.626 63.200 -0.030 0.000 0.774 229 S HN 0.740 nan 8.310 nan 0.000 0.510 230 L N 1.429 122.614 121.223 -0.063 0.000 2.265 230 L HA -0.025 4.315 4.340 -0.000 0.000 0.215 230 L C 2.827 179.679 176.870 -0.030 0.000 1.117 230 L CA 0.969 55.771 54.840 -0.064 0.000 0.782 230 L CB -1.208 40.764 42.059 -0.144 0.000 0.914 230 L HN 0.552 nan 8.230 nan 0.000 0.441 231 G N 0.411 109.188 108.800 -0.038 0.000 2.491 231 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.218 231 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.218 231 G C 1.317 176.219 174.900 0.004 0.000 1.180 231 G CA 1.278 46.364 45.100 -0.024 0.000 0.774 231 G HN 0.409 nan 8.290 nan 0.000 0.562 232 N N 1.240 119.943 118.700 0.005 0.000 2.058 232 N HA -0.017 4.723 4.740 -0.000 0.000 0.191 232 N C 2.409 177.937 175.510 0.029 0.000 1.037 232 N CA 2.132 55.191 53.050 0.016 0.000 0.848 232 N CB -0.571 37.924 38.487 0.013 0.000 1.021 232 N HN 0.263 nan 8.380 nan 0.000 0.422 233 A N 0.049 122.892 122.820 0.039 0.000 1.902 233 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 233 A C 2.498 180.123 177.584 0.069 0.000 1.181 233 A CA 1.690 53.762 52.037 0.059 0.000 0.623 233 A CB -1.004 18.046 19.000 0.084 0.000 0.818 233 A HN 0.211 nan 8.150 nan 0.000 0.443 234 V N 0.818 120.776 119.914 0.073 0.000 2.343 234 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 234 V C 2.455 178.584 176.094 0.059 0.000 1.051 234 V CA 2.379 64.726 62.300 0.079 0.000 1.036 234 V CB -1.042 30.822 31.823 0.069 0.000 0.654 234 V HN 0.780 nan 8.190 nan 0.000 0.451 235 N N 0.190 118.921 118.700 0.052 0.000 2.120 235 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 235 N C 1.666 177.198 175.510 0.036 0.000 1.024 235 N CA 1.607 54.689 53.050 0.053 0.000 0.852 235 N CB -0.275 38.240 38.487 0.046 0.000 1.003 235 N HN 0.444 nan 8.380 nan 0.000 0.424 236 L N -0.337 120.902 121.223 0.027 0.000 2.093 236 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 236 L C 2.425 179.286 176.870 -0.015 0.000 1.085 236 L CA 1.088 55.936 54.840 0.012 0.000 0.755 236 L CB -0.605 41.465 42.059 0.019 0.000 0.904 236 L HN 0.240 nan 8.230 nan 0.000 0.435 237 A N -0.220 122.592 122.820 -0.013 0.000 1.902 237 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 237 A C 2.336 179.859 177.584 -0.100 0.000 1.181 237 A CA 1.707 53.696 52.037 -0.081 0.000 0.623 237 A CB -0.791 18.197 19.000 -0.021 0.000 0.818 237 A HN 0.181 nan 8.150 nan 0.000 0.443 238 V N 0.188 120.091 119.914 -0.019 0.000 2.343 238 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 238 V C 2.558 178.659 176.094 0.011 0.000 1.051 238 V CA 1.928 64.239 62.300 0.019 0.000 1.036 238 V CB -0.745 31.140 31.823 0.103 0.000 0.654 238 V HN 0.564 nan 8.190 nan 0.000 0.451 239 L N -0.239 120.987 121.223 0.004 0.000 2.083 239 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 239 L C 2.566 179.419 176.870 -0.028 0.000 1.083 239 L CA 1.886 56.726 54.840 0.000 0.000 0.752 239 L CB -0.570 41.491 42.059 0.003 0.000 0.899 239 L HN 0.312 nan 8.230 nan 0.000 0.433 240 K N 0.805 121.162 120.400 -0.071 0.000 2.026 240 K HA -0.156 4.164 4.320 -0.000 0.000 0.208 240 K C 2.043 178.568 176.600 -0.125 0.000 1.048 240 K CA 1.361 57.580 56.287 -0.112 0.000 0.929 240 K CB -0.195 32.187 32.500 -0.196 0.000 0.713 240 K HN 0.153 nan 8.250 nan 0.000 0.439 241 L N 0.363 121.493 121.223 -0.155 0.000 2.046 241 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 241 L C 2.622 179.480 176.870 -0.021 0.000 1.077 241 L CA 1.497 56.275 54.840 -0.102 0.000 0.747 241 L CB -0.738 41.266 42.059 -0.092 0.000 0.896 241 L HN 0.348 nan 8.230 nan 0.000 0.432 242 S N 0.055 115.757 115.700 0.003 0.000 2.353 242 S HA -0.232 4.238 4.470 -0.000 0.000 0.222 242 S C 1.825 176.436 174.600 0.018 0.000 1.035 242 S CA 1.704 59.924 58.200 0.032 0.000 1.025 242 S CB -0.105 63.119 63.200 0.041 0.000 0.902 242 S HN 0.457 nan 8.310 nan 0.000 0.440 243 E N 0.121 120.323 120.200 0.003 0.000 2.274 243 E HA -0.036 4.314 4.350 -0.000 0.000 0.194 243 E C 2.056 178.659 176.600 0.006 0.000 0.996 243 E CA 0.639 57.042 56.400 0.004 0.000 0.840 243 E CB -0.036 29.663 29.700 -0.002 0.000 0.772 243 E HN 0.645 nan 8.360 nan 0.000 0.491 244 Q N -0.588 119.213 119.800 0.001 0.000 2.444 244 Q HA 0.053 4.393 4.340 -0.000 0.000 0.206 244 Q C 0.946 176.959 176.000 0.021 0.000 0.948 244 Q CA 0.411 56.220 55.803 0.010 0.000 0.946 244 Q CB 0.727 29.470 28.738 0.009 0.000 1.027 244 Q HN 0.391 nan 8.270 nan 0.000 0.513 245 G N 1.257 110.072 108.800 0.024 0.000 2.162 245 G HA2 -0.320 3.639 3.960 -0.000 0.000 0.260 245 G HA3 -0.320 3.639 3.960 -0.000 0.000 0.260 245 G C 0.605 175.533 174.900 0.046 0.000 0.976 245 G CA 0.529 45.651 45.100 0.036 0.000 0.655 245 G HN 0.412 nan 8.290 nan 0.000 0.533 246 L N 0.306 121.551 121.223 0.036 0.000 2.093 246 L HA 0.213 4.553 4.340 -0.000 0.000 0.208 246 L C 2.697 179.599 176.870 0.052 0.000 1.085 246 L CA 2.423 57.285 54.840 0.036 0.000 0.755 246 L CB -0.341 41.728 42.059 0.016 0.000 0.904 246 L HN 0.391 nan 8.230 nan 0.000 0.435 247 L N -0.578 120.689 121.223 0.074 0.000 2.046 247 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 247 L C 2.246 179.233 176.870 0.196 0.000 1.077 247 L CA 1.363 56.294 54.840 0.152 0.000 0.747 247 L CB -0.947 41.229 42.059 0.195 0.000 0.896 247 L HN 0.320 nan 8.230 nan 0.000 0.432 248 D N 0.088 120.569 120.400 0.134 0.000 2.117 248 D HA -0.189 4.451 4.640 -0.000 0.000 0.198 248 D C 2.101 178.490 176.300 0.147 0.000 0.982 248 D CA 1.104 55.181 54.000 0.130 0.000 0.828 248 D CB 0.001 40.854 40.800 0.087 0.000 0.967 248 D HN 0.262 nan 8.370 nan 0.000 0.464 249 K N 0.255 120.726 120.400 0.118 0.000 2.032 249 K HA -0.153 4.167 4.320 -0.000 0.000 0.209 249 K C 2.087 178.778 176.600 0.150 0.000 1.048 249 K CA 0.694 57.046 56.287 0.108 0.000 0.927 249 K CB -0.066 32.476 32.500 0.070 0.000 0.712 249 K HN -0.063 nan 8.250 nan 0.000 0.441 250 L N 1.500 122.827 121.223 0.174 0.000 2.083 250 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 250 L C 2.275 179.477 176.870 0.554 0.000 1.083 250 L CA 1.720 56.725 54.840 0.275 0.000 0.752 250 L CB -0.660 41.386 42.059 -0.022 0.000 0.899 250 L HN 0.145 nan 8.230 nan 0.000 0.433 251 K N -0.570 120.128 120.400 0.496 0.000 2.026 251 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 251 K C 1.957 178.771 176.600 0.357 0.000 1.048 251 K CA 1.341 57.861 56.287 0.388 0.000 0.929 251 K CB -0.027 32.527 32.500 0.090 0.000 0.713 251 K HN 0.258 nan 8.250 nan 0.000 0.439 252 N N 0.954 119.830 118.700 0.293 0.000 2.120 252 N HA -0.197 4.543 4.740 -0.000 0.000 0.188 252 N C 1.538 177.175 175.510 0.212 0.000 1.024 252 N CA 1.250 54.476 53.050 0.293 0.000 0.852 252 N CB -0.197 38.420 38.487 0.217 0.000 1.003 252 N HN 0.295 nan 8.380 nan 0.000 0.424 253 K N -0.275 120.206 120.400 0.135 0.000 2.032 253 K HA -0.142 4.178 4.320 -0.000 0.000 0.209 253 K C 1.439 177.922 176.600 -0.194 0.000 1.048 253 K CA 1.357 57.581 56.287 -0.105 0.000 0.927 253 K CB -0.134 32.216 32.500 -0.249 0.000 0.712 253 K HN 0.205 nan 8.250 nan 0.000 0.441 254 W N -1.207 120.242 121.300 0.249 0.000 2.996 254 W HA 0.128 4.787 4.660 -0.000 0.000 0.270 254 W C 1.816 178.361 176.519 0.043 0.000 1.280 254 W CA -0.736 56.691 57.345 0.137 0.000 1.549 254 W CB 0.171 29.700 29.460 0.115 0.000 1.079 254 W HN 0.168 nan 8.180 nan 0.000 0.629 255 W N -1.872 119.447 121.300 0.032 0.000 2.924 255 W HA -0.037 4.623 4.660 -0.000 0.000 0.273 255 W C 1.594 177.958 176.519 -0.259 0.000 1.046 255 W CA 0.781 57.984 57.345 -0.237 0.000 1.788 255 W CB -0.878 28.076 29.460 -0.844 0.000 1.127 255 W HN -0.171 nan 8.180 nan 0.000 0.571 256 Y N 0.612 121.125 120.300 0.356 0.000 2.389 256 Y HA -0.021 4.529 4.550 -0.000 0.000 0.292 256 Y C 1.940 177.902 175.900 0.103 0.000 1.117 256 Y CA 0.426 58.642 58.100 0.194 0.000 1.195 256 Y CB -1.155 37.403 38.460 0.165 0.000 1.076 256 Y HN -0.173 nan 8.280 nan 0.000 0.548 257 D N 0.359 120.876 120.400 0.195 0.000 2.309 257 D HA -0.109 4.530 4.640 -0.000 0.000 0.212 257 D C 1.379 177.700 176.300 0.034 0.000 0.968 257 D CA 1.190 55.237 54.000 0.078 0.000 0.882 257 D CB -0.065 40.737 40.800 0.004 0.000 0.918 257 D HN 0.334 nan 8.370 nan 0.000 0.503 258 K N -0.117 120.312 120.400 0.048 0.000 2.353 258 K HA 0.174 4.494 4.320 -0.000 0.000 0.195 258 K C 0.995 177.605 176.600 0.017 0.000 1.031 258 K CA -0.166 56.132 56.287 0.019 0.000 1.079 258 K CB 0.931 33.452 32.500 0.036 0.000 0.857 258 K HN -0.024 nan 8.250 nan 0.000 0.535 259 G N 1.546 110.379 108.800 0.055 0.000 2.257 259 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.235 259 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.235 259 G C 0.101 175.006 174.900 0.009 0.000 1.225 259 G CA 0.152 45.276 45.100 0.041 0.000 0.878 259 G HN 0.309 nan 8.290 nan 0.000 0.505 260 E N 0.371 120.560 120.200 -0.020 0.000 2.514 260 E HA 0.085 4.435 4.350 -0.000 0.000 0.215 260 E C 0.565 177.161 176.600 -0.007 0.000 0.946 260 E CA -0.196 56.193 56.400 -0.018 0.000 1.038 260 E CB 0.588 30.265 29.700 -0.038 0.000 1.069 260 E HN 0.507 nan 8.360 nan 0.000 0.503 261 c N 0.000 118.599 118.600 -0.002 0.000 2.653 261 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 261 c CA 0.000 56.332 56.329 0.005 0.000 1.963 261 c CB 0.000 42.512 42.510 0.004 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568