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 3gi8_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPSS LAMSVGQKVT LScKSSQSLL NTSNQKNYLA WYQQKPGQSP DATA SEQUENCE KLLVYFASTR ESGVPDRFIG SGSGTDFTLT ISSVQAEDLS DFFcQQHYST DATA SEQUENCE PYTFGGGTKL EIKRADAAPT VSIFPPSSEQ LTSGGASVVc FLNNFYPKDI DATA SEQUENCE NVKWKIDGSE RQNGVLNSWT DQDSKDSTYS MSSTLTLTKD EYERHNSYTc DATA SEQUENCE EATHKTSTSP IVKSFNRNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.297 176.300 -0.005 0.000 2.045 1 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 1 D CB 0.000 40.794 40.800 -0.011 0.000 0.688 2 I N 0.980 121.547 120.570 -0.005 0.000 2.416 2 I HA 0.256 4.426 4.170 -0.000 0.000 0.288 2 I C 0.227 176.346 176.117 0.003 0.000 1.051 2 I CA -0.623 60.674 61.300 -0.006 0.000 1.375 2 I CB 0.964 38.956 38.000 -0.015 0.000 1.407 2 I HN 0.029 nan 8.210 nan 0.000 0.516 3 V N 7.361 127.281 119.914 0.009 0.000 2.407 3 V HA 0.364 4.484 4.120 -0.000 0.000 0.278 3 V C 0.270 176.380 176.094 0.027 0.000 1.037 3 V CA -0.559 61.755 62.300 0.023 0.000 0.900 3 V CB 1.373 33.212 31.823 0.026 0.000 0.983 3 V HN 0.562 nan 8.190 nan 0.000 0.459 4 M N 3.972 123.595 119.600 0.038 0.000 2.149 4 M HA 0.439 4.919 4.480 -0.000 0.000 0.342 4 M C -0.282 176.057 176.300 0.066 0.000 1.068 4 M CA -0.152 55.172 55.300 0.040 0.000 0.991 4 M CB 1.253 33.866 32.600 0.021 0.000 1.596 4 M HN 0.546 nan 8.290 nan 0.000 0.439 5 T N 3.582 118.175 114.554 0.066 0.000 2.786 5 T HA 0.498 4.848 4.350 -0.000 0.000 0.283 5 T C -0.160 174.595 174.700 0.091 0.000 0.992 5 T CA -0.652 61.493 62.100 0.076 0.000 0.954 5 T CB 1.602 70.508 68.868 0.064 0.000 0.934 5 T HN 0.495 nan 8.240 nan 0.000 0.440 6 Q N 1.847 121.708 119.800 0.103 0.000 2.282 6 Q HA 0.645 4.984 4.340 -0.000 0.000 0.260 6 Q C -0.403 175.661 176.000 0.108 0.000 0.964 6 Q CA -0.823 55.056 55.803 0.127 0.000 0.880 6 Q CB 1.812 30.638 28.738 0.147 0.000 1.286 6 Q HN 0.768 nan 8.270 nan 0.000 0.445 7 S N 1.745 117.513 115.700 0.113 0.000 2.521 7 S HA 0.758 5.228 4.470 -0.000 0.000 0.295 7 S C -2.665 171.983 174.600 0.081 0.000 1.098 7 S CA -1.407 56.843 58.200 0.084 0.000 0.999 7 S CB 1.727 64.969 63.200 0.069 0.000 1.034 7 S HN 0.268 nan 8.310 nan 0.000 0.483 8 P HA 0.471 nan 4.420 nan 0.000 0.293 8 P C 0.648 177.981 177.300 0.056 0.000 1.304 8 P CA -0.747 62.384 63.100 0.052 0.000 0.767 8 P CB 0.379 32.103 31.700 0.040 0.000 1.247 9 S N -1.424 114.302 115.700 0.044 0.000 2.402 9 S HA 0.011 4.481 4.470 -0.000 0.000 0.229 9 S C 0.820 175.441 174.600 0.035 0.000 1.021 9 S CA 1.127 59.349 58.200 0.037 0.000 0.974 9 S CB -0.519 62.699 63.200 0.029 0.000 0.800 9 S HN 0.726 nan 8.310 nan 0.000 0.484 10 S N 0.334 116.057 115.700 0.039 0.000 2.535 10 S HA 0.684 5.154 4.470 -0.000 0.000 0.272 10 S C -1.098 173.531 174.600 0.048 0.000 1.149 10 S CA -1.191 57.037 58.200 0.046 0.000 0.888 10 S CB 1.406 64.627 63.200 0.036 0.000 1.110 10 S HN 0.416 nan 8.310 nan 0.000 0.463 11 L N -0.105 121.154 121.223 0.061 0.000 2.424 11 L HA 1.059 5.399 4.340 -0.000 0.000 0.258 11 L C -0.927 175.988 176.870 0.074 0.000 0.995 11 L CA -1.310 53.563 54.840 0.056 0.000 0.821 11 L CB 1.668 43.751 42.059 0.040 0.000 1.383 11 L HN 0.985 nan 8.230 nan 0.000 0.410 12 A N 3.918 126.783 122.820 0.076 0.000 2.303 12 A HA 0.897 5.217 4.320 -0.000 0.000 0.320 12 A C -0.542 177.085 177.584 0.072 0.000 1.192 12 A CA -0.578 51.520 52.037 0.101 0.000 0.821 12 A CB 1.302 20.388 19.000 0.144 0.000 1.188 12 A HN 0.679 nan 8.150 nan 0.000 0.492 13 M N 1.929 121.564 119.600 0.059 0.000 2.457 13 M HA 0.404 4.884 4.480 -0.000 0.000 0.300 13 M C 0.069 176.375 176.300 0.011 0.000 1.141 13 M CA -0.455 54.861 55.300 0.026 0.000 0.901 13 M CB 1.841 34.445 32.600 0.006 0.000 1.687 13 M HN 0.786 nan 8.290 nan 0.000 0.449 14 S N 0.670 116.367 115.700 -0.006 0.000 2.646 14 S HA 0.660 5.130 4.470 -0.000 0.000 0.276 14 S C 0.085 174.665 174.600 -0.034 0.000 1.222 14 S CA -0.934 57.249 58.200 -0.029 0.000 1.014 14 S CB 1.118 64.300 63.200 -0.030 0.000 0.991 14 S HN 0.472 nan 8.310 nan 0.000 0.533 15 V N 2.409 122.297 119.914 -0.044 0.000 2.584 15 V HA 0.367 4.487 4.120 -0.000 0.000 0.303 15 V C 1.673 177.742 176.094 -0.042 0.000 1.035 15 V CA 1.649 63.923 62.300 -0.043 0.000 1.172 15 V CB -0.487 31.308 31.823 -0.046 0.000 0.896 15 V HN 1.479 nan 8.190 nan 0.000 0.486 16 G N 3.208 111.979 108.800 -0.048 0.000 2.213 16 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.236 16 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.236 16 G C 0.191 175.060 174.900 -0.052 0.000 0.991 16 G CA 0.163 45.233 45.100 -0.050 0.000 0.629 16 G HN 0.640 nan 8.290 nan 0.000 0.517 17 Q N 0.295 120.066 119.800 -0.049 0.000 2.382 17 Q HA 0.464 4.804 4.340 -0.000 0.000 0.229 17 Q C 0.286 176.247 176.000 -0.066 0.000 1.006 17 Q CA -0.198 55.576 55.803 -0.048 0.000 0.916 17 Q CB 0.908 29.625 28.738 -0.035 0.000 1.235 17 Q HN 0.337 nan 8.270 nan 0.000 0.512 18 K N 1.196 121.557 120.400 -0.065 0.000 2.248 18 K HA 0.298 4.618 4.320 -0.000 0.000 0.281 18 K C -1.307 175.243 176.600 -0.084 0.000 1.054 18 K CA -0.306 55.931 56.287 -0.083 0.000 0.903 18 K CB 0.690 33.147 32.500 -0.072 0.000 1.077 18 K HN 0.295 nan 8.250 nan 0.000 0.474 19 V N 3.533 123.379 119.914 -0.113 0.000 2.427 19 V HA 0.240 4.359 4.120 -0.000 0.000 0.286 19 V C 0.014 176.021 176.094 -0.144 0.000 1.034 19 V CA -0.654 61.575 62.300 -0.119 0.000 0.893 19 V CB 1.516 33.253 31.823 -0.142 0.000 0.982 19 V HN 0.880 nan 8.190 nan 0.000 0.452 20 T N 6.784 121.270 114.554 -0.114 0.000 2.864 20 T HA 0.597 4.947 4.350 -0.000 0.000 0.310 20 T C -0.774 173.867 174.700 -0.098 0.000 1.040 20 T CA -0.360 61.673 62.100 -0.112 0.000 0.977 20 T CB -0.076 68.752 68.868 -0.067 0.000 0.976 20 T HN 0.417 nan 8.240 nan 0.000 0.459 21 L N 3.898 125.022 121.223 -0.164 0.000 2.289 21 L HA 0.602 4.942 4.340 -0.000 0.000 0.285 21 L C 0.585 177.497 176.870 0.070 0.000 1.049 21 L CA -0.682 54.105 54.840 -0.087 0.000 0.804 21 L CB 1.715 43.634 42.059 -0.233 0.000 1.195 21 L HN 0.503 nan 8.230 nan 0.000 0.428 22 S N 1.972 117.788 115.700 0.193 0.000 2.501 22 S HA 0.651 5.121 4.470 -0.000 0.000 0.301 22 S C -1.027 173.790 174.600 0.361 0.000 1.096 22 S CA -0.529 57.830 58.200 0.265 0.000 1.063 22 S CB 1.382 64.671 63.200 0.148 0.000 1.042 22 S HN 0.745 nan 8.310 nan 0.000 0.494 23 c N 5.625 124.450 118.600 0.375 0.000 2.642 23 c HA 0.679 5.249 4.570 -0.000 0.000 0.344 23 c C -1.377 172.854 174.090 0.234 0.000 1.110 23 c CA -0.655 55.820 56.329 0.244 0.000 1.298 23 c CB 0.352 42.886 42.510 0.039 0.000 1.827 23 c HN 0.950 nan 8.230 nan 0.000 0.467 24 K N 3.622 124.114 120.400 0.154 0.000 2.316 24 K HA 0.672 4.992 4.320 -0.000 0.000 0.251 24 K C -0.409 176.257 176.600 0.109 0.000 0.934 24 K CA -0.175 56.196 56.287 0.139 0.000 0.802 24 K CB 2.324 34.874 32.500 0.085 0.000 1.171 24 K HN 0.852 nan 8.250 nan 0.000 0.426 25 S N 0.061 115.833 115.700 0.120 0.000 2.578 25 S HA 0.232 4.702 4.470 -0.000 0.000 0.301 25 S C 0.766 175.385 174.600 0.031 0.000 1.091 25 S CA -0.734 57.505 58.200 0.066 0.000 1.032 25 S CB 1.845 65.089 63.200 0.072 0.000 1.064 25 S HN 0.466 nan 8.310 nan 0.000 0.508 26 S N 1.130 116.837 115.700 0.011 0.000 2.382 26 S HA -0.018 4.452 4.470 -0.000 0.000 0.228 26 S C 0.564 175.153 174.600 -0.017 0.000 1.027 26 S CA 1.100 59.300 58.200 -0.000 0.000 0.991 26 S CB -0.280 62.919 63.200 -0.001 0.000 0.823 26 S HN 0.773 nan 8.310 nan 0.000 0.469 27 Q N 0.218 119.995 119.800 -0.038 0.000 2.387 27 Q HA 0.430 4.769 4.340 -0.000 0.000 0.273 27 Q C -0.636 175.300 176.000 -0.106 0.000 1.089 27 Q CA -0.439 55.320 55.803 -0.074 0.000 0.824 27 Q CB 1.816 30.495 28.738 -0.097 0.000 1.367 27 Q HN 0.139 nan 8.270 nan 0.000 0.443 28 S N 1.062 116.690 115.700 -0.120 0.000 2.563 28 S HA 0.034 4.503 4.470 -0.000 0.000 0.294 28 S C 0.492 174.904 174.600 -0.313 0.000 1.279 28 S CA 0.009 58.129 58.200 -0.134 0.000 1.069 28 S CB 0.106 63.242 63.200 -0.105 0.000 0.828 28 S HN 0.551 nan 8.310 nan 0.000 0.497 29 L N 4.402 125.511 121.223 -0.189 0.000 2.700 29 L HA 0.349 4.689 4.340 -0.000 0.000 0.234 29 L C 0.099 176.900 176.870 -0.117 0.000 1.156 29 L CA -0.281 54.344 54.840 -0.358 0.000 0.946 29 L CB 0.027 42.041 42.059 -0.076 0.000 1.216 29 L HN 0.509 nan 8.230 nan 0.000 0.493 30 L N 0.737 121.937 121.223 -0.038 0.000 2.265 30 L HA 0.245 4.585 4.340 -0.000 0.000 0.288 30 L C 0.206 177.158 176.870 0.136 0.000 1.058 30 L CA 0.251 55.166 54.840 0.125 0.000 0.809 30 L CB 0.776 42.893 42.059 0.096 0.000 1.179 30 L HN 0.080 nan 8.230 nan 0.000 0.429 31 N N 2.496 121.375 118.700 0.299 0.000 2.420 31 N HA 0.046 4.786 4.740 -0.000 0.000 0.249 31 N C 0.823 176.446 175.510 0.188 0.000 1.033 31 N CA 0.381 53.592 53.050 0.268 0.000 0.944 31 N CB 0.938 39.611 38.487 0.311 0.000 1.113 31 N HN 0.877 nan 8.380 nan 0.000 0.502 32 T N -0.234 114.395 114.554 0.125 0.000 2.915 32 T HA -0.039 4.311 4.350 -0.000 0.000 0.269 32 T C 0.786 175.533 174.700 0.079 0.000 1.071 32 T CA 0.529 62.682 62.100 0.088 0.000 1.132 32 T CB 0.002 68.906 68.868 0.060 0.000 0.878 32 T HN 0.221 nan 8.240 nan 0.000 0.479 33 S N 2.517 118.266 115.700 0.082 0.000 2.537 33 S HA 0.366 4.835 4.470 -0.000 0.000 0.275 33 S C -0.059 174.595 174.600 0.090 0.000 1.272 33 S CA -0.804 57.437 58.200 0.070 0.000 1.050 33 S CB 0.323 63.558 63.200 0.057 0.000 0.961 33 S HN 0.596 nan 8.310 nan 0.000 0.496 34 N N 2.486 121.227 118.700 0.068 0.000 2.608 34 N HA -0.168 4.572 4.740 -0.000 0.000 0.273 34 N C -0.247 175.318 175.510 0.092 0.000 1.133 34 N CA 0.422 53.509 53.050 0.062 0.000 0.726 34 N CB -0.951 37.574 38.487 0.063 0.000 0.890 34 N HN 0.853 nan 8.380 nan 0.000 0.548 35 Q N -0.056 119.789 119.800 0.076 0.000 2.815 35 Q HA 0.184 4.524 4.340 -0.000 0.000 0.235 35 Q C -0.384 175.693 176.000 0.128 0.000 1.354 35 Q CA 0.201 56.070 55.803 0.111 0.000 0.953 35 Q CB 0.272 29.057 28.738 0.078 0.000 1.613 35 Q HN 0.266 nan 8.270 nan 0.000 0.572 36 K N 2.196 122.723 120.400 0.213 0.000 2.281 36 K HA 0.407 4.727 4.320 -0.000 0.000 0.242 36 K C -0.975 175.911 176.600 0.477 0.000 0.971 36 K CA -1.035 55.382 56.287 0.218 0.000 0.834 36 K CB 1.346 33.797 32.500 -0.081 0.000 1.181 36 K HN 0.311 nan 8.250 nan 0.000 0.435 37 N N 1.035 120.006 118.700 0.452 0.000 2.425 37 N HA 0.184 4.924 4.740 -0.000 0.000 0.268 37 N C -1.171 174.583 175.510 0.405 0.000 0.991 37 N CA -0.411 52.932 53.050 0.489 0.000 0.931 37 N CB 0.615 39.393 38.487 0.485 0.000 1.130 37 N HN 0.430 nan 8.380 nan 0.000 0.493 38 Y N 2.586 122.877 120.300 -0.014 0.000 2.735 38 Y HA 0.252 4.801 4.550 -0.000 0.000 0.354 38 Y C -0.280 175.058 175.900 -0.938 0.000 1.288 38 Y CA -0.668 57.072 58.100 -0.600 0.000 1.836 38 Y CB 0.111 38.394 38.460 -0.295 0.000 1.920 38 Y HN 0.341 nan 8.280 nan 0.000 0.438 39 L N 1.585 122.459 121.223 -0.582 0.000 2.362 39 L HA 0.890 5.229 4.340 -0.000 0.000 0.275 39 L C -0.730 175.994 176.870 -0.244 0.000 0.998 39 L CA -0.466 54.034 54.840 -0.568 0.000 0.820 39 L CB 1.309 42.722 42.059 -1.077 0.000 1.270 39 L HN 0.267 nan 8.230 nan 0.000 0.415 40 A N 3.582 126.273 122.820 -0.215 0.000 2.354 40 A HA 0.805 5.125 4.320 -0.000 0.000 0.321 40 A C -1.993 175.351 177.584 -0.401 0.000 1.125 40 A CA -0.469 51.443 52.037 -0.207 0.000 0.799 40 A CB 0.805 19.648 19.000 -0.261 0.000 1.293 40 A HN 0.741 nan 8.150 nan 0.000 0.452 41 W N -0.230 120.934 121.300 -0.227 0.000 2.736 41 W HA 0.666 5.325 4.660 -0.000 0.000 0.335 41 W C -1.155 175.218 176.519 -0.245 0.000 1.059 41 W CA 0.049 57.337 57.345 -0.095 0.000 1.226 41 W CB 1.546 31.011 29.460 0.007 0.000 1.416 41 W HN 0.616 nan 8.180 nan 0.000 0.505 42 Y N 1.003 121.575 120.300 0.454 0.000 2.536 42 Y HA 0.406 4.956 4.550 -0.000 0.000 0.347 42 Y C -0.117 175.943 175.900 0.267 0.000 1.000 42 Y CA -1.302 56.981 58.100 0.306 0.000 1.051 42 Y CB 2.267 40.897 38.460 0.283 0.000 1.259 42 Y HN 0.264 nan 8.280 nan 0.000 0.468 43 Q N 2.538 122.472 119.800 0.223 0.000 2.331 43 Q HA 0.347 4.687 4.340 -0.000 0.000 0.267 43 Q C -1.568 174.401 176.000 -0.051 0.000 1.006 43 Q CA -0.857 54.871 55.803 -0.126 0.000 0.818 43 Q CB 1.897 30.476 28.738 -0.265 0.000 1.276 43 Q HN 0.782 nan 8.270 nan 0.000 0.450 44 Q N 3.876 123.617 119.800 -0.098 0.000 2.320 44 Q HA 0.344 4.684 4.340 -0.000 0.000 0.268 44 Q C -1.367 174.589 176.000 -0.074 0.000 1.023 44 Q CA -0.476 55.316 55.803 -0.018 0.000 0.744 44 Q CB 1.294 30.102 28.738 0.117 0.000 1.246 44 Q HN 0.475 nan 8.270 nan 0.000 0.462 45 K N 3.676 124.039 120.400 -0.062 0.000 2.118 45 K HA 0.413 4.732 4.320 -0.000 0.000 0.264 45 K C -2.443 174.143 176.600 -0.022 0.000 1.000 45 K CA -1.893 54.364 56.287 -0.050 0.000 0.929 45 K CB 0.702 33.178 32.500 -0.039 0.000 1.021 45 K HN 0.418 nan 8.250 nan 0.000 0.463 46 P HA -0.068 nan 4.420 nan 0.000 0.261 46 P C 0.539 177.837 177.300 -0.003 0.000 1.183 46 P CA 0.957 64.058 63.100 0.001 0.000 0.761 46 P CB 0.436 32.141 31.700 0.009 0.000 0.785 47 G N 2.055 110.853 108.800 -0.003 0.000 2.253 47 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.251 47 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.251 47 G C 0.198 175.088 174.900 -0.018 0.000 0.998 47 G CA -0.157 44.938 45.100 -0.008 0.000 0.621 47 G HN 0.565 nan 8.290 nan 0.000 0.524 48 Q N 0.647 120.435 119.800 -0.020 0.000 2.193 48 Q HA 0.604 4.944 4.340 -0.000 0.000 0.246 48 Q C 0.721 176.697 176.000 -0.040 0.000 0.959 48 Q CA -0.009 55.779 55.803 -0.026 0.000 0.904 48 Q CB 1.356 30.081 28.738 -0.022 0.000 1.238 48 Q HN 0.585 nan 8.270 nan 0.000 0.469 49 S N 0.520 116.193 115.700 -0.045 0.000 2.592 49 S HA 0.375 4.844 4.470 -0.000 0.000 0.271 49 S C -2.383 172.182 174.600 -0.059 0.000 1.326 49 S CA -1.268 56.891 58.200 -0.068 0.000 1.024 49 S CB 0.255 63.417 63.200 -0.063 0.000 0.921 49 S HN 0.277 nan 8.310 nan 0.000 0.527 50 P HA 0.223 nan 4.420 nan 0.000 0.269 50 P C -0.778 176.555 177.300 0.055 0.000 1.209 50 P CA -0.252 62.818 63.100 -0.050 0.000 0.776 50 P CB 0.354 31.905 31.700 -0.247 0.000 0.876 51 K N 2.846 123.338 120.400 0.155 0.000 2.413 51 K HA 0.321 4.641 4.320 -0.000 0.000 0.257 51 K C -0.890 175.870 176.600 0.267 0.000 0.946 51 K CA -1.008 55.375 56.287 0.160 0.000 0.823 51 K CB 0.821 33.355 32.500 0.056 0.000 1.109 51 K HN 0.271 nan 8.250 nan 0.000 0.427 52 L N 5.887 127.262 121.223 0.253 0.000 2.513 52 L HA 0.051 4.391 4.340 -0.000 0.000 0.272 52 L C 0.164 177.031 176.870 -0.005 0.000 1.187 52 L CA 0.735 55.591 54.840 0.027 0.000 0.895 52 L CB 0.300 42.358 42.059 -0.001 0.000 1.147 52 L HN 0.847 nan 8.230 nan 0.000 0.483 53 L N 4.729 125.925 121.223 -0.045 0.000 2.435 53 L HA 0.304 4.644 4.340 -0.000 0.000 0.195 53 L C -0.141 176.745 176.870 0.027 0.000 1.072 53 L CA 0.032 54.849 54.840 -0.038 0.000 0.833 53 L CB 0.155 42.145 42.059 -0.115 0.000 1.081 53 L HN 0.374 nan 8.230 nan 0.000 0.485 54 V N -0.488 119.467 119.914 0.068 0.000 2.789 54 V HA 0.388 4.508 4.120 -0.000 0.000 0.311 54 V C -1.355 174.806 176.094 0.113 0.000 1.073 54 V CA -0.765 61.589 62.300 0.090 0.000 0.921 54 V CB 1.880 33.808 31.823 0.176 0.000 1.009 54 V HN 0.210 nan 8.190 nan 0.000 0.426 55 Y N 0.594 120.898 120.300 0.007 0.000 2.605 55 Y HA 0.799 5.349 4.550 -0.000 0.000 0.343 55 Y C -0.192 175.796 175.900 0.146 0.000 1.036 55 Y CA -2.594 55.475 58.100 -0.052 0.000 1.065 55 Y CB 0.897 39.199 38.460 -0.262 0.000 1.288 55 Y HN 0.467 nan 8.280 nan 0.000 0.481 56 F N 1.353 121.498 119.950 0.325 0.000 3.067 56 F HA -0.205 4.322 4.527 -0.000 0.000 0.279 56 F C 1.376 177.208 175.800 0.054 0.000 0.945 56 F CA 1.476 59.555 58.000 0.132 0.000 0.948 56 F CB -1.388 37.651 39.000 0.066 0.000 0.898 56 F HN 1.204 nan 8.300 nan 0.000 0.746 57 A N -1.590 121.330 122.820 0.168 0.000 2.617 57 A HA -0.444 3.876 4.320 -0.000 0.000 0.236 57 A C 1.829 179.550 177.584 0.229 0.000 0.551 57 A CA 2.685 54.847 52.037 0.208 0.000 1.144 57 A CB -2.045 17.154 19.000 0.332 0.000 1.384 57 A HN 1.565 nan 8.150 nan 0.000 0.694 58 S N -1.681 114.104 115.700 0.141 0.000 2.593 58 S HA 0.346 4.816 4.470 -0.000 0.000 0.235 58 S C 0.687 175.277 174.600 -0.018 0.000 1.059 58 S CA 1.167 59.414 58.200 0.078 0.000 0.953 58 S CB -0.354 62.894 63.200 0.079 0.000 0.897 58 S HN 1.931 nan 8.310 nan 0.000 0.507 59 T N 1.353 115.833 114.554 -0.123 0.000 2.749 59 T HA 0.486 4.836 4.350 -0.000 0.000 0.295 59 T C -0.171 174.339 174.700 -0.317 0.000 0.936 59 T CA -0.656 61.285 62.100 -0.264 0.000 1.060 59 T CB 0.946 69.561 68.868 -0.422 0.000 0.904 59 T HN 0.238 nan 8.240 nan 0.000 0.500 60 R N 1.702 122.117 120.500 -0.142 0.000 2.590 60 R HA 0.153 4.493 4.340 -0.000 0.000 0.274 60 R C 0.472 176.765 176.300 -0.013 0.000 1.061 60 R CA -0.438 55.632 56.100 -0.050 0.000 1.081 60 R CB 0.498 30.809 30.300 0.018 0.000 0.984 60 R HN 0.742 nan 8.270 nan 0.000 0.448 61 E N 1.544 121.801 120.200 0.095 0.000 2.354 61 E HA -0.017 4.333 4.350 -0.000 0.000 0.269 61 E C -0.769 175.906 176.600 0.126 0.000 1.036 61 E CA 0.043 56.570 56.400 0.211 0.000 0.876 61 E CB 1.044 30.859 29.700 0.192 0.000 1.009 61 E HN 0.415 nan 8.360 nan 0.000 0.416 62 S N 3.145 118.921 115.700 0.127 0.000 2.575 62 S HA 0.293 4.763 4.470 -0.000 0.000 0.295 62 S C 1.050 175.690 174.600 0.067 0.000 1.267 62 S CA 1.121 59.370 58.200 0.083 0.000 1.074 62 S CB -0.701 62.542 63.200 0.071 0.000 0.829 62 S HN 1.099 nan 8.310 nan 0.000 0.497 63 G N 2.922 111.759 108.800 0.061 0.000 2.194 63 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.236 63 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.236 63 G C 0.059 175.003 174.900 0.073 0.000 0.987 63 G CA -0.023 45.112 45.100 0.058 0.000 0.635 63 G HN 1.039 nan 8.290 nan 0.000 0.520 64 V N 2.689 122.655 119.914 0.086 0.000 2.498 64 V HA 0.435 4.555 4.120 -0.000 0.000 0.279 64 V C -1.174 175.024 176.094 0.174 0.000 1.048 64 V CA -1.308 61.066 62.300 0.124 0.000 0.967 64 V CB 1.206 33.085 31.823 0.094 0.000 0.988 64 V HN 0.155 nan 8.190 nan 0.000 0.473 65 P HA 0.016 nan 4.420 nan 0.000 0.266 65 P C 0.592 177.978 177.300 0.144 0.000 1.193 65 P CA 0.029 63.240 63.100 0.186 0.000 0.770 65 P CB 0.506 32.328 31.700 0.203 0.000 0.836 66 D N 1.718 122.141 120.400 0.040 0.000 2.182 66 D HA -0.140 4.500 4.640 -0.000 0.000 0.201 66 D C 1.742 178.003 176.300 -0.066 0.000 0.986 66 D CA 1.180 55.180 54.000 0.000 0.000 0.847 66 D CB -0.013 40.776 40.800 -0.019 0.000 0.942 66 D HN 0.342 nan 8.370 nan 0.000 0.467 67 R N -0.374 120.019 120.500 -0.179 0.000 2.154 67 R HA -0.120 4.220 4.340 -0.000 0.000 0.248 67 R C 0.532 176.579 176.300 -0.422 0.000 1.155 67 R CA 0.669 56.548 56.100 -0.368 0.000 0.979 67 R CB -0.250 29.687 30.300 -0.605 0.000 0.869 67 R HN 0.141 nan 8.270 nan 0.000 0.452 68 F N 0.967 120.881 119.950 -0.059 0.000 2.404 68 F HA 0.301 4.828 4.527 -0.000 0.000 0.358 68 F C 0.156 175.895 175.800 -0.101 0.000 1.120 68 F CA -0.626 57.317 58.000 -0.095 0.000 1.144 68 F CB 0.915 39.884 39.000 -0.051 0.000 1.133 68 F HN -0.184 nan 8.300 nan 0.000 0.495 69 I N 3.119 123.697 120.570 0.013 0.000 2.478 69 I HA 0.359 4.529 4.170 -0.000 0.000 0.287 69 I C 0.226 176.294 176.117 -0.082 0.000 1.042 69 I CA -0.557 60.726 61.300 -0.028 0.000 1.067 69 I CB 1.313 39.285 38.000 -0.046 0.000 1.233 69 I HN 0.593 nan 8.210 nan 0.000 0.431 70 G N 3.957 112.734 108.800 -0.039 0.000 2.367 70 G HA2 0.683 4.643 3.960 -0.000 0.000 0.314 70 G HA3 0.683 4.643 3.960 -0.000 0.000 0.314 70 G C -0.201 174.759 174.900 0.099 0.000 1.130 70 G CA -0.114 44.988 45.100 0.003 0.000 0.864 70 G HN 0.746 nan 8.290 nan 0.000 0.486 71 S N 0.071 115.874 115.700 0.171 0.000 2.880 71 S HA 0.950 5.420 4.470 -0.000 0.000 0.308 71 S C 0.133 174.905 174.600 0.287 0.000 1.195 71 S CA 0.044 58.352 58.200 0.181 0.000 0.866 71 S CB 1.381 64.629 63.200 0.081 0.000 1.254 71 S HN 2.546 nan 8.310 nan 0.000 0.571 72 G N -0.308 108.579 108.800 0.145 0.000 2.603 72 G HA2 0.369 4.329 3.960 -0.000 0.000 0.686 72 G HA3 0.369 4.329 3.960 -0.000 0.000 0.686 72 G C -0.531 174.277 174.900 -0.152 0.000 1.286 72 G CA -0.137 44.944 45.100 -0.032 0.000 0.871 72 G HN 1.743 nan 8.290 nan 0.000 0.568 73 S N -1.090 114.267 115.700 -0.571 0.000 2.537 73 S HA 0.785 5.255 4.470 -0.000 0.000 0.271 73 S C 1.174 175.434 174.600 -0.566 0.000 1.148 73 S CA 1.306 59.282 58.200 -0.374 0.000 0.868 73 S CB 1.034 64.151 63.200 -0.138 0.000 1.115 73 S HN 2.910 nan 8.310 nan 0.000 0.461 74 G N 2.776 111.453 108.800 -0.205 0.000 3.581 74 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.336 74 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.336 74 G C 1.013 175.861 174.900 -0.087 0.000 1.259 74 G CA 2.044 47.082 45.100 -0.103 0.000 1.001 74 G HN 1.868 nan 8.290 nan 0.000 0.662 75 T N -2.252 112.183 114.554 -0.198 0.000 3.003 75 T HA 0.489 4.839 4.350 -0.000 0.000 0.261 75 T C 0.075 174.703 174.700 -0.120 0.000 1.003 75 T CA 1.049 63.113 62.100 -0.060 0.000 0.917 75 T CB 0.731 69.576 68.868 -0.038 0.000 1.084 75 T HN 0.435 nan 8.240 nan 0.000 0.522 76 D N 0.481 120.622 120.400 -0.431 0.000 2.502 76 D HA 0.669 5.309 4.640 -0.000 0.000 0.249 76 D C -1.342 174.597 176.300 -0.600 0.000 1.092 76 D CA -0.287 53.532 54.000 -0.302 0.000 0.839 76 D CB 1.374 42.071 40.800 -0.173 0.000 1.264 76 D HN 0.216 nan 8.370 nan 0.000 0.511 77 F N 0.226 120.250 119.950 0.124 0.000 2.599 77 F HA 0.616 5.142 4.527 -0.000 0.000 0.311 77 F C 0.106 176.099 175.800 0.322 0.000 1.076 77 F CA -0.714 57.416 58.000 0.217 0.000 0.937 77 F CB 2.497 41.637 39.000 0.233 0.000 1.282 77 F HN 0.003 nan 8.300 nan 0.000 0.460 78 T N 2.651 117.507 114.554 0.503 0.000 2.893 78 T HA 0.574 4.924 4.350 -0.000 0.000 0.293 78 T C -1.796 172.878 174.700 -0.045 0.000 1.027 78 T CA -0.494 61.751 62.100 0.242 0.000 0.988 78 T CB 1.922 70.838 68.868 0.080 0.000 1.043 78 T HN 0.408 nan 8.240 nan 0.000 0.461 79 L N 2.937 123.812 121.223 -0.581 0.000 2.305 79 L HA 0.653 4.993 4.340 -0.000 0.000 0.284 79 L C -0.435 176.138 176.870 -0.495 0.000 1.013 79 L CA 0.080 54.357 54.840 -0.939 0.000 0.819 79 L CB 1.484 42.406 42.059 -1.895 0.000 1.227 79 L HN 0.636 nan 8.230 nan 0.000 0.417 80 T N 6.457 120.819 114.554 -0.319 0.000 2.779 80 T HA 0.575 4.925 4.350 -0.000 0.000 0.280 80 T C -0.078 174.493 174.700 -0.215 0.000 0.987 80 T CA -0.124 61.843 62.100 -0.221 0.000 0.966 80 T CB 0.709 69.490 68.868 -0.145 0.000 0.933 80 T HN 0.397 nan 8.240 nan 0.000 0.442 81 I N 3.171 123.596 120.570 -0.242 0.000 2.306 81 I HA 0.168 4.338 4.170 -0.000 0.000 0.288 81 I C 1.720 177.694 176.117 -0.239 0.000 1.036 81 I CA -0.554 60.560 61.300 -0.310 0.000 1.221 81 I CB 1.429 39.226 38.000 -0.337 0.000 1.385 81 I HN 0.746 nan 8.210 nan 0.000 0.472 82 S N 3.244 118.807 115.700 -0.229 0.000 2.383 82 S HA -0.133 4.337 4.470 -0.000 0.000 0.229 82 S C 0.929 175.444 174.600 -0.142 0.000 1.030 82 S CA 0.831 58.936 58.200 -0.159 0.000 1.002 82 S CB -0.017 63.100 63.200 -0.137 0.000 0.829 82 S HN 0.629 nan 8.310 nan 0.000 0.467 83 S N 0.847 116.445 115.700 -0.170 0.000 2.614 83 S HA 0.473 4.943 4.470 -0.000 0.000 0.259 83 S C -0.651 173.861 174.600 -0.147 0.000 1.118 83 S CA -0.732 57.389 58.200 -0.131 0.000 1.065 83 S CB 0.962 64.099 63.200 -0.104 0.000 1.121 83 S HN 0.736 nan 8.310 nan 0.000 0.458 84 V N 3.680 123.523 119.914 -0.118 0.000 2.715 84 V HA 0.519 4.639 4.120 -0.000 0.000 0.299 84 V C -0.004 176.051 176.094 -0.065 0.000 1.054 84 V CA -0.271 61.973 62.300 -0.094 0.000 1.077 84 V CB 0.507 32.301 31.823 -0.049 0.000 0.972 84 V HN 0.838 nan 8.190 nan 0.000 0.484 85 Q N 3.249 123.022 119.800 -0.046 0.000 2.301 85 Q HA 0.645 4.985 4.340 -0.000 0.000 0.267 85 Q C 1.121 177.120 176.000 -0.003 0.000 1.035 85 Q CA -0.402 55.385 55.803 -0.027 0.000 0.856 85 Q CB 2.090 30.812 28.738 -0.025 0.000 1.337 85 Q HN 0.815 nan 8.270 nan 0.000 0.450 86 A N 1.969 124.780 122.820 -0.015 0.000 1.997 86 A HA -0.290 4.030 4.320 -0.000 0.000 0.221 86 A C 1.586 179.170 177.584 0.000 0.000 1.172 86 A CA 2.331 54.357 52.037 -0.019 0.000 0.645 86 A CB -0.522 18.456 19.000 -0.036 0.000 0.813 86 A HN 0.855 nan 8.150 nan 0.000 0.454 87 E N -0.188 120.023 120.200 0.017 0.000 2.502 87 E HA 0.003 4.353 4.350 -0.000 0.000 0.194 87 E C 0.383 177.029 176.600 0.077 0.000 1.062 87 E CA 0.753 57.173 56.400 0.033 0.000 0.867 87 E CB -0.162 29.557 29.700 0.032 0.000 0.888 87 E HN 0.439 nan 8.360 nan 0.000 0.510 88 D N 0.851 121.317 120.400 0.111 0.000 2.355 88 D HA 0.031 4.671 4.640 -0.000 0.000 0.218 88 D C 0.350 176.777 176.300 0.211 0.000 1.004 88 D CA 0.068 54.199 54.000 0.219 0.000 0.880 88 D CB -0.118 40.830 40.800 0.246 0.000 0.911 88 D HN 0.353 nan 8.370 nan 0.000 0.528 89 L N 0.450 121.740 121.223 0.112 0.000 2.584 89 L HA 0.264 4.604 4.340 -0.000 0.000 0.272 89 L C 0.184 177.070 176.870 0.026 0.000 1.195 89 L CA 0.000 54.892 54.840 0.086 0.000 0.920 89 L CB 0.164 42.243 42.059 0.033 0.000 1.173 89 L HN -0.063 nan 8.230 nan 0.000 0.489 90 S N 0.893 116.591 115.700 -0.003 0.000 2.683 90 S HA 0.344 4.814 4.470 -0.000 0.000 0.264 90 S C -1.505 172.964 174.600 -0.219 0.000 1.066 90 S CA -1.006 57.092 58.200 -0.169 0.000 0.846 90 S CB 0.577 63.558 63.200 -0.366 0.000 1.114 90 S HN 0.826 nan 8.310 nan 0.000 0.476 91 D N 0.407 120.634 120.400 -0.289 0.000 2.303 91 D HA 0.579 5.219 4.640 -0.000 0.000 0.236 91 D C -1.538 174.495 176.300 -0.446 0.000 1.068 91 D CA -0.235 53.592 54.000 -0.289 0.000 0.830 91 D CB 0.626 41.303 40.800 -0.205 0.000 1.109 91 D HN 0.364 nan 8.370 nan 0.000 0.496 92 F N 3.425 123.275 119.950 -0.167 0.000 2.415 92 F HA 0.407 4.934 4.527 -0.000 0.000 0.348 92 F C 0.011 175.766 175.800 -0.074 0.000 1.119 92 F CA -0.683 57.332 58.000 0.026 0.000 1.069 92 F CB 0.861 39.949 39.000 0.147 0.000 1.124 92 F HN 0.154 nan 8.300 nan 0.000 0.472 93 F N 2.463 122.695 119.950 0.470 0.000 2.482 93 F HA 0.503 5.030 4.527 -0.000 0.000 0.331 93 F C 0.274 176.270 175.800 0.326 0.000 1.115 93 F CA -1.223 57.001 58.000 0.374 0.000 0.955 93 F CB 1.194 40.383 39.000 0.314 0.000 1.136 93 F HN 0.536 nan 8.300 nan 0.000 0.452 94 c N 2.457 121.154 118.600 0.162 0.000 2.382 94 c HA 0.783 5.353 4.570 -0.000 0.000 0.363 94 c C -0.527 173.550 174.090 -0.021 0.000 1.213 94 c CA -0.482 55.642 56.329 -0.343 0.000 2.363 94 c CB 1.326 43.241 42.510 -0.993 0.000 2.397 94 c HN 0.888 nan 8.230 nan 0.000 0.573 95 Q N 1.731 121.419 119.800 -0.187 0.000 2.268 95 Q HA 0.336 4.676 4.340 -0.000 0.000 0.266 95 Q C -1.345 174.500 176.000 -0.259 0.000 1.006 95 Q CA -0.057 55.596 55.803 -0.251 0.000 0.824 95 Q CB 2.031 30.567 28.738 -0.338 0.000 1.306 95 Q HN 0.980 nan 8.270 nan 0.000 0.424 96 Q N 2.174 121.838 119.800 -0.226 0.000 2.304 96 Q HA 0.188 4.528 4.340 -0.000 0.000 0.260 96 Q C -0.635 175.349 176.000 -0.028 0.000 0.965 96 Q CA 0.400 56.104 55.803 -0.165 0.000 0.898 96 Q CB 0.251 28.933 28.738 -0.093 0.000 1.196 96 Q HN 0.681 nan 8.270 nan 0.000 0.402 97 H N 0.680 119.731 119.070 -0.033 0.000 2.505 97 H HA 0.275 4.831 4.556 -0.000 0.000 0.260 97 H C -0.617 174.916 175.328 0.342 0.000 1.232 97 H CA -0.688 55.342 56.048 -0.030 0.000 0.991 97 H CB -0.154 29.399 29.762 -0.348 0.000 1.729 97 H HN 0.737 nan 8.280 nan 0.000 0.561 98 Y N 1.820 122.215 120.300 0.159 0.000 2.217 98 Y HA 0.211 4.761 4.550 -0.000 0.000 0.286 98 Y C 0.674 176.602 175.900 0.046 0.000 1.117 98 Y CA 0.735 58.828 58.100 -0.011 0.000 1.113 98 Y CB 0.539 38.891 38.460 -0.180 0.000 1.053 98 Y HN 0.412 nan 8.280 nan 0.000 0.501 99 S N -1.130 114.641 115.700 0.118 0.000 2.536 99 S HA 0.258 4.728 4.470 -0.000 0.000 0.298 99 S C 0.968 175.363 174.600 -0.341 0.000 1.083 99 S CA -0.088 58.057 58.200 -0.092 0.000 0.995 99 S CB 1.182 64.374 63.200 -0.013 0.000 1.058 99 S HN 0.543 nan 8.310 nan 0.000 0.488 100 T N -0.663 113.639 114.554 -0.419 0.000 2.653 100 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 100 T C -1.327 172.880 174.700 -0.822 0.000 1.037 100 T CA 1.340 63.032 62.100 -0.680 0.000 1.159 100 T CB -2.362 66.318 68.868 -0.314 0.000 0.859 100 T HN 0.604 nan 8.240 nan 0.000 0.449 101 P HA 0.226 nan 4.420 nan 0.000 0.263 101 P C -0.830 176.327 177.300 -0.238 0.000 1.601 101 P CA -0.451 62.482 63.100 -0.278 0.000 1.161 101 P CB -1.124 30.496 31.700 -0.134 0.000 1.730 102 Y N 1.642 121.918 120.300 -0.040 0.000 2.511 102 Y HA 0.230 4.780 4.550 -0.000 0.000 0.332 102 Y C 1.674 177.490 175.900 -0.141 0.000 1.177 102 Y CA 0.188 58.224 58.100 -0.107 0.000 1.422 102 Y CB 0.438 38.816 38.460 -0.136 0.000 1.271 102 Y HN 0.259 nan 8.280 nan 0.000 0.550 103 T N 0.304 114.827 114.554 -0.052 0.000 2.900 103 T HA 0.679 5.029 4.350 -0.000 0.000 0.295 103 T C -0.990 173.592 174.700 -0.197 0.000 1.044 103 T CA -0.993 61.078 62.100 -0.048 0.000 0.995 103 T CB 1.224 70.105 68.868 0.022 0.000 1.072 103 T HN 0.302 nan 8.240 nan 0.000 0.473 104 F N 0.421 120.394 119.950 0.038 0.000 2.483 104 F HA 0.698 5.224 4.527 -0.000 0.000 0.329 104 F C 1.314 177.167 175.800 0.089 0.000 1.064 104 F CA -0.669 57.362 58.000 0.053 0.000 0.986 104 F CB 1.490 40.484 39.000 -0.010 0.000 1.218 104 F HN 0.985 nan 8.300 nan 0.000 0.484 105 G N -0.054 108.938 108.800 0.321 0.000 2.569 105 G HA2 0.365 4.325 3.960 -0.000 0.000 0.249 105 G HA3 0.365 4.325 3.960 -0.000 0.000 0.249 105 G C 0.941 176.062 174.900 0.368 0.000 1.216 105 G CA -0.298 44.956 45.100 0.256 0.000 0.845 105 G HN 0.965 nan 8.290 nan 0.000 0.568 106 G N -0.858 108.091 108.800 0.248 0.000 2.708 106 G HA2 0.458 4.418 3.960 -0.000 0.000 0.210 106 G HA3 0.458 4.418 3.960 -0.000 0.000 0.210 106 G C 1.031 176.055 174.900 0.206 0.000 1.141 106 G CA 0.946 46.193 45.100 0.245 0.000 0.788 106 G HN 1.955 nan 8.290 nan 0.000 0.531 107 G N -1.844 107.008 108.800 0.088 0.000 2.692 107 G HA2 0.109 4.069 3.960 -0.000 0.000 0.686 107 G HA3 0.109 4.069 3.960 -0.000 0.000 0.686 107 G C -0.530 174.279 174.900 -0.153 0.000 1.243 107 G CA -0.381 44.478 45.100 -0.403 0.000 0.782 107 G HN 0.640 nan 8.290 nan 0.000 0.625 108 T N 1.879 116.365 114.554 -0.112 0.000 2.815 108 T HA 0.508 4.858 4.350 -0.000 0.000 0.289 108 T C 0.228 174.964 174.700 0.059 0.000 1.000 108 T CA -0.581 61.540 62.100 0.035 0.000 0.958 108 T CB 1.559 70.507 68.868 0.133 0.000 0.944 108 T HN 0.652 nan 8.240 nan 0.000 0.442 109 K N 2.963 123.385 120.400 0.036 0.000 2.276 109 K HA 0.434 4.754 4.320 -0.000 0.000 0.285 109 K C -0.776 175.896 176.600 0.120 0.000 1.062 109 K CA -0.707 55.611 56.287 0.052 0.000 0.918 109 K CB 0.456 32.972 32.500 0.026 0.000 1.055 109 K HN 0.338 nan 8.250 nan 0.000 0.477 110 L N 5.223 126.555 121.223 0.182 0.000 2.262 110 L HA 0.259 4.599 4.340 -0.000 0.000 0.288 110 L C -0.708 176.255 176.870 0.155 0.000 1.035 110 L CA -0.015 54.946 54.840 0.201 0.000 0.820 110 L CB 0.918 43.186 42.059 0.348 0.000 1.204 110 L HN 0.631 nan 8.230 nan 0.000 0.424 111 E N 5.287 125.573 120.200 0.143 0.000 2.204 111 E HA 0.452 4.802 4.350 -0.000 0.000 0.276 111 E C -0.977 175.702 176.600 0.131 0.000 0.974 111 E CA -0.901 55.592 56.400 0.155 0.000 0.815 111 E CB 1.476 31.316 29.700 0.234 0.000 1.119 111 E HN 0.414 nan 8.360 nan 0.000 0.393 112 I N 2.886 123.508 120.570 0.086 0.000 2.396 112 I HA 0.128 4.297 4.170 -0.000 0.000 0.289 112 I C 0.525 176.637 176.117 -0.007 0.000 1.056 112 I CA -0.208 61.106 61.300 0.023 0.000 1.365 112 I CB 0.445 38.425 38.000 -0.033 0.000 1.407 112 I HN 0.700 nan 8.210 nan 0.000 0.509 113 K N 7.826 128.220 120.400 -0.009 0.000 2.218 113 K HA 0.454 4.774 4.320 -0.000 0.000 0.276 113 K C -0.106 176.333 176.600 -0.270 0.000 1.022 113 K CA -0.386 55.862 56.287 -0.064 0.000 0.946 113 K CB 1.100 33.640 32.500 0.066 0.000 1.000 113 K HN 0.789 nan 8.250 nan 0.000 0.468 114 R N 1.278 121.430 120.500 -0.580 0.000 2.810 114 R HA 0.584 4.924 4.340 -0.000 0.000 0.266 114 R C -1.335 174.815 176.300 -0.251 0.000 1.061 114 R CA -1.085 54.771 56.100 -0.408 0.000 0.943 114 R CB 0.585 30.623 30.300 -0.437 0.000 1.237 114 R HN 0.459 nan 8.270 nan 0.000 0.459 115 A N 1.109 123.870 122.820 -0.098 0.000 2.498 115 A HA 0.176 4.496 4.320 -0.000 0.000 0.239 115 A C -0.577 177.086 177.584 0.132 0.000 1.068 115 A CA -0.138 51.917 52.037 0.030 0.000 0.766 115 A CB -0.192 18.824 19.000 0.026 0.000 1.003 115 A HN 0.634 nan 8.150 nan 0.000 0.497 116 D N 0.685 121.225 120.400 0.234 0.000 2.488 116 D HA 0.406 5.046 4.640 -0.000 0.000 0.238 116 D C 0.193 176.656 176.300 0.272 0.000 1.138 116 D CA 1.522 55.727 54.000 0.341 0.000 0.873 116 D CB 0.825 41.783 40.800 0.263 0.000 1.183 116 D HN 0.747 nan 8.370 nan 0.000 0.458 117 A N 1.165 124.189 122.820 0.339 0.000 2.422 117 A HA 0.696 5.016 4.320 -0.000 0.000 0.302 117 A C -0.440 177.266 177.584 0.203 0.000 1.041 117 A CA -0.709 51.469 52.037 0.234 0.000 0.708 117 A CB 1.546 20.664 19.000 0.198 0.000 1.257 117 A HN 0.545 nan 8.150 nan 0.000 0.414 118 A N 3.460 126.354 122.820 0.123 0.000 2.388 118 A HA 0.712 5.032 4.320 -0.000 0.000 0.257 118 A C -2.269 175.325 177.584 0.016 0.000 1.095 118 A CA -1.325 50.730 52.037 0.030 0.000 0.791 118 A CB -0.332 18.696 19.000 0.047 0.000 1.029 118 A HN 0.601 nan 8.150 nan 0.000 0.489 119 P HA 0.175 nan 4.420 nan 0.000 0.275 119 P C -0.429 176.881 177.300 0.017 0.000 1.228 119 P CA 0.073 63.172 63.100 -0.002 0.000 0.786 119 P CB 0.507 32.050 31.700 -0.262 0.000 0.927 120 T N 1.980 116.578 114.554 0.073 0.000 2.749 120 T HA 0.276 4.625 4.350 -0.000 0.000 0.295 120 T C 0.213 174.950 174.700 0.062 0.000 0.936 120 T CA -0.246 61.889 62.100 0.058 0.000 1.060 120 T CB 0.230 69.142 68.868 0.074 0.000 0.904 120 T HN 0.095 nan 8.240 nan 0.000 0.500 121 V N 3.698 123.626 119.914 0.022 0.000 2.398 121 V HA 0.541 4.661 4.120 -0.000 0.000 0.286 121 V C 0.087 176.184 176.094 0.005 0.000 1.026 121 V CA -0.637 61.668 62.300 0.008 0.000 0.868 121 V CB 1.694 33.483 31.823 -0.057 0.000 0.982 121 V HN 0.933 nan 8.190 nan 0.000 0.443 122 S N 4.800 120.524 115.700 0.039 0.000 2.526 122 S HA 0.719 5.188 4.470 -0.000 0.000 0.293 122 S C -0.662 173.819 174.600 -0.199 0.000 1.092 122 S CA -0.439 57.707 58.200 -0.091 0.000 0.980 122 S CB 2.032 65.253 63.200 0.035 0.000 1.048 122 S HN 0.683 nan 8.310 nan 0.000 0.483 123 I N 2.500 122.827 120.570 -0.405 0.000 2.474 123 I HA 0.651 4.821 4.170 -0.000 0.000 0.294 123 I C -1.919 173.835 176.117 -0.605 0.000 1.005 123 I CA -0.969 60.178 61.300 -0.255 0.000 1.113 123 I CB 0.880 38.901 38.000 0.035 0.000 1.289 123 I HN 0.554 nan 8.210 nan 0.000 0.436 124 F N 7.165 127.042 119.950 -0.122 0.000 2.536 124 F HA 0.535 5.062 4.527 -0.000 0.000 0.322 124 F C -2.311 173.271 175.800 -0.364 0.000 1.144 124 F CA -2.140 55.709 58.000 -0.253 0.000 0.924 124 F CB 1.390 40.254 39.000 -0.226 0.000 1.181 124 F HN 0.260 nan 8.300 nan 0.000 0.438 125 P HA 0.209 nan 4.420 nan 0.000 0.272 125 P C -2.558 174.585 177.300 -0.263 0.000 1.223 125 P CA -1.260 61.489 63.100 -0.585 0.000 0.784 125 P CB 0.049 31.321 31.700 -0.713 0.000 0.923 126 P HA -0.069 nan 4.420 nan 0.000 0.261 126 P C 0.197 177.373 177.300 -0.207 0.000 1.165 126 P CA 0.625 63.513 63.100 -0.353 0.000 0.759 126 P CB 0.119 31.390 31.700 -0.714 0.000 0.772 127 S N 2.392 117.996 115.700 -0.160 0.000 2.552 127 S HA -0.037 4.433 4.470 -0.000 0.000 0.289 127 S C 1.482 176.038 174.600 -0.074 0.000 1.304 127 S CA -0.040 58.100 58.200 -0.100 0.000 1.063 127 S CB -0.136 63.011 63.200 -0.088 0.000 0.848 127 S HN 0.449 nan 8.310 nan 0.000 0.499 128 S N 2.417 118.092 115.700 -0.043 0.000 2.723 128 S HA -0.011 4.459 4.470 -0.000 0.000 0.231 128 S C 1.145 175.734 174.600 -0.018 0.000 0.967 128 S CA 1.014 59.204 58.200 -0.018 0.000 0.958 128 S CB -0.493 62.703 63.200 -0.006 0.000 0.778 128 S HN 0.853 nan 8.310 nan 0.000 0.537 129 E N -1.262 118.919 120.200 -0.031 0.000 2.679 129 E HA 0.056 4.406 4.350 -0.000 0.000 0.221 129 E C 1.465 178.043 176.600 -0.037 0.000 0.928 129 E CA -0.209 56.175 56.400 -0.027 0.000 1.296 129 E CB -0.753 28.933 29.700 -0.024 0.000 1.235 129 E HN 0.490 nan 8.360 nan 0.000 0.622 130 Q N 1.505 121.271 119.800 -0.056 0.000 2.123 130 Q HA -0.062 4.278 4.340 -0.000 0.000 0.199 130 Q C 2.285 178.249 176.000 -0.060 0.000 0.966 130 Q CA 1.506 57.269 55.803 -0.067 0.000 0.845 130 Q CB -0.027 28.651 28.738 -0.100 0.000 0.907 130 Q HN 0.396 nan 8.270 nan 0.000 0.439 131 L N -1.388 119.802 121.223 -0.056 0.000 2.240 131 L HA 0.091 4.431 4.340 -0.000 0.000 0.211 131 L C 1.907 178.774 176.870 -0.005 0.000 1.106 131 L CA 1.394 56.216 54.840 -0.030 0.000 0.793 131 L CB -1.200 40.852 42.059 -0.011 0.000 0.927 131 L HN -0.046 nan 8.230 nan 0.000 0.446 132 T N -3.671 110.880 114.554 -0.005 0.000 3.427 132 T HA 0.024 4.374 4.350 -0.000 0.000 0.256 132 T C 1.338 176.035 174.700 -0.005 0.000 1.172 132 T CA 0.793 62.893 62.100 -0.000 0.000 1.018 132 T CB -0.360 68.508 68.868 -0.000 0.000 0.981 132 T HN 0.430 nan 8.240 nan 0.000 0.555 133 S N -0.740 114.953 115.700 -0.011 0.000 2.817 133 S HA 0.495 4.964 4.470 -0.000 0.000 0.262 133 S C 1.549 176.142 174.600 -0.013 0.000 1.051 133 S CA 0.463 58.654 58.200 -0.013 0.000 1.185 133 S CB -0.105 63.083 63.200 -0.021 0.000 1.152 133 S HN 0.858 nan 8.310 nan 0.000 0.653 134 G N 0.360 109.155 108.800 -0.010 0.000 2.213 134 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.226 134 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.226 134 G C 0.370 175.262 174.900 -0.014 0.000 0.992 134 G CA -0.098 44.999 45.100 -0.004 0.000 0.632 134 G HN 1.029 nan 8.290 nan 0.000 0.511 135 G N -0.436 108.342 108.800 -0.036 0.000 2.417 135 G HA2 0.841 4.801 3.960 -0.000 0.000 0.334 135 G HA3 0.841 4.801 3.960 -0.000 0.000 0.334 135 G C -0.377 174.457 174.900 -0.110 0.000 1.150 135 G CA 0.112 45.175 45.100 -0.061 0.000 0.923 135 G HN 1.615 nan 8.290 nan 0.000 0.485 136 A N 0.900 123.629 122.820 -0.152 0.000 2.446 136 A HA 0.714 5.034 4.320 -0.000 0.000 0.282 136 A C -0.335 177.068 177.584 -0.301 0.000 1.102 136 A CA -0.486 51.374 52.037 -0.295 0.000 0.737 136 A CB 1.339 20.105 19.000 -0.391 0.000 1.212 136 A HN 0.693 nan 8.150 nan 0.000 0.434 137 S N 1.111 116.630 115.700 -0.303 0.000 2.449 137 S HA 0.582 5.052 4.470 -0.000 0.000 0.310 137 S C -0.215 174.211 174.600 -0.290 0.000 1.096 137 S CA -0.493 57.547 58.200 -0.267 0.000 1.095 137 S CB 1.453 64.540 63.200 -0.188 0.000 1.007 137 S HN 0.646 nan 8.310 nan 0.000 0.474 138 V N 3.846 123.573 119.914 -0.311 0.000 2.394 138 V HA 0.543 4.663 4.120 -0.000 0.000 0.282 138 V C -0.260 175.788 176.094 -0.078 0.000 1.031 138 V CA -0.626 61.562 62.300 -0.185 0.000 0.881 138 V CB 1.387 33.102 31.823 -0.181 0.000 0.982 138 V HN 0.642 nan 8.190 nan 0.000 0.451 139 V N 3.529 123.509 119.914 0.110 0.000 2.540 139 V HA 0.443 4.563 4.120 -0.000 0.000 0.302 139 V C -0.346 175.867 176.094 0.199 0.000 1.035 139 V CA -0.409 61.947 62.300 0.095 0.000 0.873 139 V CB 1.950 33.650 31.823 -0.205 0.000 0.992 139 V HN 0.993 nan 8.190 nan 0.000 0.428 140 c N 5.163 123.875 118.600 0.187 0.000 2.379 140 c HA 0.677 5.247 4.570 -0.000 0.000 0.323 140 c C -0.450 173.634 174.090 -0.009 0.000 1.262 140 c CA -0.758 55.592 56.329 0.035 0.000 1.581 140 c CB 0.656 43.108 42.510 -0.097 0.000 2.221 140 c HN 0.662 nan 8.230 nan 0.000 0.497 141 F N 3.829 123.901 119.950 0.204 0.000 2.410 141 F HA 0.566 5.093 4.527 -0.000 0.000 0.349 141 F C -0.013 175.830 175.800 0.071 0.000 1.117 141 F CA -1.026 57.059 58.000 0.141 0.000 1.104 141 F CB 0.855 39.976 39.000 0.202 0.000 1.122 141 F HN 0.198 nan 8.300 nan 0.000 0.483 142 L N 4.510 125.887 121.223 0.257 0.000 2.301 142 L HA 0.359 4.699 4.340 -0.000 0.000 0.278 142 L C -0.387 176.681 176.870 0.329 0.000 1.022 142 L CA -0.258 54.666 54.840 0.139 0.000 0.854 142 L CB 0.599 42.598 42.059 -0.099 0.000 1.226 142 L HN 0.511 nan 8.230 nan 0.000 0.429 143 N N 3.005 121.872 118.700 0.278 0.000 2.361 143 N HA 0.393 5.133 4.740 -0.000 0.000 0.302 143 N C -0.553 175.108 175.510 0.250 0.000 1.074 143 N CA -0.808 52.384 53.050 0.236 0.000 0.850 143 N CB 1.009 39.567 38.487 0.119 0.000 1.228 143 N HN 0.459 nan 8.380 nan 0.000 0.491 144 N N 1.314 120.099 118.700 0.142 0.000 2.708 144 N HA -0.187 4.552 4.740 -0.000 0.000 0.255 144 N C -1.406 174.200 175.510 0.160 0.000 1.046 144 N CA 0.925 54.021 53.050 0.077 0.000 0.715 144 N CB -1.168 37.354 38.487 0.058 0.000 0.895 144 N HN 0.416 nan 8.380 nan 0.000 0.545 145 F N -1.081 118.930 119.950 0.103 0.000 2.579 145 F HA 0.817 5.344 4.527 -0.000 0.000 0.324 145 F C -0.546 175.434 175.800 0.300 0.000 1.058 145 F CA -1.333 56.711 58.000 0.074 0.000 0.944 145 F CB 1.329 40.223 39.000 -0.177 0.000 1.245 145 F HN 0.027 nan 8.300 nan 0.000 0.477 146 Y N 2.494 123.011 120.300 0.362 0.000 2.482 146 Y HA 0.533 5.083 4.550 -0.000 0.000 0.334 146 Y C -2.935 173.287 175.900 0.537 0.000 1.091 146 Y CA -2.198 56.148 58.100 0.410 0.000 1.027 146 Y CB 2.490 41.097 38.460 0.245 0.000 1.306 146 Y HN 0.534 nan 8.280 nan 0.000 0.446 147 P HA 0.156 nan 4.420 nan 0.000 0.297 147 P C -0.495 176.803 177.300 -0.003 0.000 1.303 147 P CA -0.093 62.565 63.100 -0.736 0.000 0.753 147 P CB 1.002 32.305 31.700 -0.662 0.000 1.281 148 K N -1.082 119.126 120.400 -0.320 0.000 2.296 148 K HA 0.018 4.338 4.320 -0.000 0.000 0.200 148 K C -0.375 176.294 176.600 0.115 0.000 1.048 148 K CA 0.573 56.666 56.287 -0.323 0.000 0.966 148 K CB -0.777 31.015 32.500 -1.181 0.000 0.754 148 K HN 0.224 nan 8.250 nan 0.000 0.466 149 D N 1.743 122.144 120.400 0.002 0.000 2.434 149 D HA 0.226 4.866 4.640 -0.000 0.000 0.252 149 D C -0.741 175.679 176.300 0.200 0.000 1.185 149 D CA 0.470 54.492 54.000 0.037 0.000 0.886 149 D CB 0.731 41.485 40.800 -0.077 0.000 1.148 149 D HN 0.234 nan 8.370 nan 0.000 0.483 150 I N 1.937 122.677 120.570 0.284 0.000 2.743 150 I HA 0.221 4.391 4.170 -0.000 0.000 0.292 150 I C -1.696 174.528 176.117 0.179 0.000 1.343 150 I CA -0.816 60.616 61.300 0.221 0.000 1.038 150 I CB 1.843 39.900 38.000 0.095 0.000 1.311 150 I HN 0.225 nan 8.210 nan 0.000 0.426 151 N N 5.702 124.441 118.700 0.066 0.000 2.400 151 N HA 0.608 5.348 4.740 -0.000 0.000 0.288 151 N C -1.801 173.691 175.510 -0.031 0.000 1.024 151 N CA -0.329 52.747 53.050 0.043 0.000 0.894 151 N CB 1.903 40.405 38.487 0.025 0.000 1.173 151 N HN 0.259 nan 8.380 nan 0.000 0.487 152 V N 4.030 123.923 119.914 -0.034 0.000 2.357 152 V HA 0.390 4.510 4.120 -0.000 0.000 0.284 152 V C -0.126 175.909 176.094 -0.097 0.000 1.018 152 V CA -0.788 61.434 62.300 -0.129 0.000 0.841 152 V CB 1.145 32.869 31.823 -0.165 0.000 0.991 152 V HN 0.578 nan 8.190 nan 0.000 0.437 153 K N 4.084 124.392 120.400 -0.154 0.000 2.240 153 K HA 0.344 4.664 4.320 -0.000 0.000 0.271 153 K C -1.067 175.436 176.600 -0.162 0.000 1.018 153 K CA -0.281 55.957 56.287 -0.081 0.000 0.874 153 K CB 1.714 34.181 32.500 -0.055 0.000 1.098 153 K HN 0.594 nan 8.250 nan 0.000 0.458 154 W N 2.509 123.807 121.300 -0.003 0.000 2.365 154 W HA 0.281 4.941 4.660 -0.000 0.000 0.316 154 W C 0.445 176.951 176.519 -0.020 0.000 1.164 154 W CA -0.407 56.939 57.345 0.002 0.000 1.204 154 W CB 1.071 30.542 29.460 0.019 0.000 1.213 154 W HN 0.165 nan 8.180 nan 0.000 0.539 155 K N 4.092 124.631 120.400 0.232 0.000 2.426 155 K HA 0.440 4.760 4.320 -0.000 0.000 0.254 155 K C -0.990 175.611 176.600 0.002 0.000 0.936 155 K CA -0.841 55.491 56.287 0.075 0.000 0.801 155 K CB 1.729 34.227 32.500 -0.002 0.000 1.139 155 K HN 0.214 nan 8.250 nan 0.000 0.424 156 I N 3.073 123.575 120.570 -0.114 0.000 2.328 156 I HA 0.129 4.299 4.170 -0.000 0.000 0.287 156 I C -0.331 175.625 176.117 -0.269 0.000 1.012 156 I CA -0.381 60.711 61.300 -0.347 0.000 1.195 156 I CB 1.000 38.722 38.000 -0.462 0.000 1.350 156 I HN 0.723 nan 8.210 nan 0.000 0.464 157 D N 5.933 126.161 120.400 -0.288 0.000 2.740 157 D HA -0.193 4.447 4.640 -0.000 0.000 0.231 157 D C 1.330 177.573 176.300 -0.095 0.000 1.194 157 D CA 1.525 55.431 54.000 -0.156 0.000 0.673 157 D CB -0.688 40.072 40.800 -0.066 0.000 0.995 157 D HN 1.149 nan 8.370 nan 0.000 0.411 158 G N -0.949 107.796 108.800 -0.092 0.000 2.253 158 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.251 158 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.251 158 G C 0.371 175.244 174.900 -0.044 0.000 0.998 158 G CA 0.978 46.042 45.100 -0.059 0.000 0.621 158 G HN 1.334 nan 8.290 nan 0.000 0.524 159 S N -0.499 115.172 115.700 -0.049 0.000 2.607 159 S HA 0.709 5.179 4.470 -0.000 0.000 0.303 159 S C -0.427 174.159 174.600 -0.022 0.000 1.086 159 S CA -0.100 58.081 58.200 -0.031 0.000 0.995 159 S CB 2.712 65.897 63.200 -0.025 0.000 1.084 159 S HN 0.504 nan 8.310 nan 0.000 0.507 160 E N 0.432 120.631 120.200 -0.002 0.000 2.289 160 E HA 0.322 4.672 4.350 -0.000 0.000 0.278 160 E C -0.489 176.128 176.600 0.028 0.000 1.032 160 E CA -0.519 55.897 56.400 0.026 0.000 0.854 160 E CB 0.661 30.379 29.700 0.030 0.000 1.046 160 E HN 0.528 nan 8.360 nan 0.000 0.409 161 R N 2.923 123.461 120.500 0.063 0.000 2.514 161 R HA 0.163 4.503 4.340 -0.000 0.000 0.301 161 R C 0.157 176.508 176.300 0.086 0.000 0.962 161 R CA 0.082 56.211 56.100 0.048 0.000 0.882 161 R CB 1.034 31.345 30.300 0.018 0.000 1.143 161 R HN 0.616 nan 8.270 nan 0.000 0.452 162 Q N 1.805 121.637 119.800 0.053 0.000 2.471 162 Q HA 0.137 4.477 4.340 -0.000 0.000 0.241 162 Q C -0.360 175.666 176.000 0.043 0.000 0.886 162 Q CA 0.223 56.066 55.803 0.066 0.000 0.953 162 Q CB 0.428 29.198 28.738 0.053 0.000 1.108 162 Q HN 0.758 nan 8.270 nan 0.000 0.575 163 N N -0.767 117.942 118.700 0.016 0.000 2.515 163 N HA 0.408 5.148 4.740 -0.000 0.000 0.279 163 N C 0.656 176.147 175.510 -0.031 0.000 1.164 163 N CA 0.363 53.413 53.050 0.001 0.000 0.982 163 N CB 1.114 39.602 38.487 0.002 0.000 1.170 163 N HN 0.129 nan 8.380 nan 0.000 0.474 164 G N -1.006 107.773 108.800 -0.036 0.000 2.157 164 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.248 164 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.248 164 G C -0.390 174.445 174.900 -0.108 0.000 0.979 164 G CA 0.244 45.300 45.100 -0.073 0.000 0.650 164 G HN 0.575 nan 8.290 nan 0.000 0.529 165 V N 1.583 121.461 119.914 -0.060 0.000 2.370 165 V HA 0.688 4.808 4.120 -0.000 0.000 0.279 165 V C 0.489 176.604 176.094 0.034 0.000 1.029 165 V CA -0.460 61.821 62.300 -0.033 0.000 0.870 165 V CB 1.570 33.440 31.823 0.079 0.000 0.984 165 V HN 0.303 nan 8.190 nan 0.000 0.451 166 L N 5.320 126.566 121.223 0.038 0.000 2.381 166 L HA 0.564 4.904 4.340 -0.000 0.000 0.274 166 L C -0.322 176.593 176.870 0.074 0.000 0.988 166 L CA -0.386 54.491 54.840 0.061 0.000 0.824 166 L CB 1.912 43.994 42.059 0.038 0.000 1.263 166 L HN 0.628 nan 8.230 nan 0.000 0.410 167 N N 1.312 120.059 118.700 0.079 0.000 2.362 167 N HA 0.492 5.232 4.740 -0.000 0.000 0.298 167 N C -1.098 174.421 175.510 0.016 0.000 1.048 167 N CA -0.431 52.601 53.050 -0.031 0.000 0.858 167 N CB 2.155 40.571 38.487 -0.118 0.000 1.218 167 N HN 0.351 nan 8.380 nan 0.000 0.488 168 S N 1.998 117.647 115.700 -0.085 0.000 2.733 168 S HA 0.332 4.802 4.470 -0.000 0.000 0.294 168 S C -1.367 173.261 174.600 0.046 0.000 1.149 168 S CA -0.686 57.569 58.200 0.091 0.000 1.034 168 S CB 0.563 63.824 63.200 0.102 0.000 1.015 168 S HN 0.476 nan 8.310 nan 0.000 0.486 169 W N 3.841 125.220 121.300 0.132 0.000 2.376 169 W HA 0.280 4.940 4.660 -0.000 0.000 0.322 169 W C 0.946 177.540 176.519 0.125 0.000 1.160 169 W CA -0.642 56.792 57.345 0.148 0.000 1.218 169 W CB 1.560 31.097 29.460 0.128 0.000 1.205 169 W HN 0.703 nan 8.180 nan 0.000 0.559 170 T N -0.676 114.067 114.554 0.315 0.000 2.828 170 T HA 0.088 4.437 4.350 -0.000 0.000 0.290 170 T C 0.106 174.956 174.700 0.249 0.000 1.019 170 T CA -0.725 61.498 62.100 0.204 0.000 1.031 170 T CB 1.186 70.112 68.868 0.096 0.000 1.001 170 T HN 0.206 nan 8.240 nan 0.000 0.531 171 D N 1.100 121.584 120.400 0.139 0.000 2.372 171 D HA 0.065 4.705 4.640 -0.000 0.000 0.243 171 D C 0.443 176.726 176.300 -0.027 0.000 1.121 171 D CA -0.026 54.035 54.000 0.101 0.000 0.898 171 D CB 0.643 41.472 40.800 0.049 0.000 1.202 171 D HN 0.616 nan 8.370 nan 0.000 0.428 172 Q N 1.363 121.068 119.800 -0.159 0.000 2.304 172 Q HA -0.079 4.261 4.340 -0.000 0.000 0.301 172 Q C -0.115 175.729 176.000 -0.260 0.000 1.063 172 Q CA 0.266 55.763 55.803 -0.510 0.000 0.947 172 Q CB 0.626 29.034 28.738 -0.549 0.000 1.201 172 Q HN 0.376 nan 8.270 nan 0.000 0.389 173 D N 1.510 121.752 120.400 -0.264 0.000 2.390 173 D HA -0.033 4.607 4.640 -0.000 0.000 0.249 173 D C 0.614 176.841 176.300 -0.120 0.000 1.144 173 D CA 0.243 54.152 54.000 -0.151 0.000 0.880 173 D CB 1.011 41.732 40.800 -0.133 0.000 1.182 173 D HN 0.700 nan 8.370 nan 0.000 0.451 174 S N 3.595 119.249 115.700 -0.077 0.000 2.515 174 S HA -0.054 4.416 4.470 -0.000 0.000 0.231 174 S C 1.245 175.816 174.600 -0.047 0.000 0.987 174 S CA 0.422 58.591 58.200 -0.052 0.000 0.936 174 S CB 0.331 63.513 63.200 -0.030 0.000 0.766 174 S HN 0.400 nan 8.310 nan 0.000 0.528 175 K N 1.678 122.045 120.400 -0.055 0.000 2.216 175 K HA 0.092 4.412 4.320 -0.000 0.000 0.207 175 K C 1.321 177.887 176.600 -0.058 0.000 1.041 175 K CA 1.357 57.617 56.287 -0.047 0.000 0.966 175 K CB -0.515 31.962 32.500 -0.038 0.000 0.955 175 K HN 0.588 nan 8.250 nan 0.000 0.468 176 D N -0.180 120.179 120.400 -0.069 0.000 2.369 176 D HA 0.041 4.681 4.640 -0.000 0.000 0.211 176 D C -0.214 176.022 176.300 -0.108 0.000 1.077 176 D CA 0.118 54.074 54.000 -0.074 0.000 0.842 176 D CB 0.312 41.079 40.800 -0.054 0.000 0.947 176 D HN -0.051 nan 8.370 nan 0.000 0.509 177 S N -0.795 114.823 115.700 -0.135 0.000 3.561 177 S HA -0.162 4.308 4.470 -0.000 0.000 0.318 177 S C 0.455 174.929 174.600 -0.210 0.000 1.181 177 S CA 0.978 59.065 58.200 -0.188 0.000 0.916 177 S CB -2.713 60.368 63.200 -0.199 0.000 0.966 177 S HN 0.830 nan 8.310 nan 0.000 0.550 178 T N -1.251 113.189 114.554 -0.190 0.000 2.944 178 T HA 0.753 5.103 4.350 -0.000 0.000 0.284 178 T C -0.322 174.170 174.700 -0.346 0.000 1.010 178 T CA -0.671 61.343 62.100 -0.143 0.000 1.025 178 T CB 1.094 69.927 68.868 -0.058 0.000 1.079 178 T HN 0.158 nan 8.240 nan 0.000 0.516 179 Y N -0.245 119.890 120.300 -0.274 0.000 2.496 179 Y HA 0.645 5.195 4.550 -0.000 0.000 0.331 179 Y C 0.704 176.246 175.900 -0.597 0.000 1.140 179 Y CA -0.669 57.184 58.100 -0.412 0.000 1.166 179 Y CB 2.349 40.505 38.460 -0.506 0.000 1.249 179 Y HN 0.736 nan 8.280 nan 0.000 0.479 180 S N 2.711 118.360 115.700 -0.084 0.000 2.548 180 S HA 0.663 5.133 4.470 -0.000 0.000 0.286 180 S C -1.251 173.451 174.600 0.169 0.000 1.098 180 S CA -0.844 57.393 58.200 0.061 0.000 0.930 180 S CB 1.632 64.849 63.200 0.030 0.000 1.070 180 S HN 0.604 nan 8.310 nan 0.000 0.480 181 M N 2.580 122.324 119.600 0.241 0.000 2.501 181 M HA 0.510 4.990 4.480 -0.000 0.000 0.293 181 M C -1.464 174.883 176.300 0.078 0.000 1.192 181 M CA -0.519 54.761 55.300 -0.034 0.000 0.886 181 M CB 2.169 34.552 32.600 -0.363 0.000 1.710 181 M HN 0.764 nan 8.290 nan 0.000 0.457 182 S N 1.640 117.368 115.700 0.047 0.000 2.502 182 S HA 0.621 5.091 4.470 -0.000 0.000 0.304 182 S C -0.928 173.711 174.600 0.064 0.000 1.097 182 S CA -0.616 57.711 58.200 0.211 0.000 1.045 182 S CB 1.822 65.236 63.200 0.358 0.000 1.019 182 S HN 0.620 nan 8.310 nan 0.000 0.481 183 S N 2.204 117.973 115.700 0.115 0.000 2.474 183 S HA 0.636 5.106 4.470 -0.000 0.000 0.321 183 S C -0.797 174.002 174.600 0.331 0.000 1.080 183 S CA -0.419 57.914 58.200 0.222 0.000 1.106 183 S CB 0.640 64.004 63.200 0.274 0.000 0.984 183 S HN 0.807 nan 8.310 nan 0.000 0.464 184 T N 5.481 120.133 114.554 0.163 0.000 2.786 184 T HA 0.422 4.772 4.350 -0.000 0.000 0.283 184 T C -0.795 173.772 174.700 -0.222 0.000 0.992 184 T CA -0.415 61.678 62.100 -0.012 0.000 0.954 184 T CB 0.952 69.798 68.868 -0.037 0.000 0.934 184 T HN 0.511 nan 8.240 nan 0.000 0.440 185 L N 4.051 124.930 121.223 -0.574 0.000 2.275 185 L HA 0.606 4.946 4.340 -0.000 0.000 0.288 185 L C -0.246 176.369 176.870 -0.426 0.000 1.046 185 L CA 0.217 54.610 54.840 -0.745 0.000 0.805 185 L CB 1.140 42.326 42.059 -1.456 0.000 1.193 185 L HN 0.551 nan 8.230 nan 0.000 0.426 186 T N 6.509 120.895 114.554 -0.279 0.000 2.770 186 T HA 0.732 5.081 4.350 -0.000 0.000 0.283 186 T C -0.574 174.046 174.700 -0.134 0.000 0.988 186 T CA -0.248 61.740 62.100 -0.186 0.000 0.957 186 T CB 0.867 69.658 68.868 -0.128 0.000 0.930 186 T HN 0.404 nan 8.240 nan 0.000 0.443 187 L N 1.816 122.973 121.223 -0.111 0.000 2.303 187 L HA 0.689 5.029 4.340 -0.000 0.000 0.256 187 L C 0.822 177.681 176.870 -0.018 0.000 1.034 187 L CA -1.209 53.611 54.840 -0.034 0.000 0.832 187 L CB 1.327 43.410 42.059 0.040 0.000 1.403 187 L HN 0.642 nan 8.230 nan 0.000 0.419 188 T N -3.108 111.460 114.554 0.024 0.000 2.868 188 T HA 0.171 4.521 4.350 -0.000 0.000 0.292 188 T C 0.954 175.700 174.700 0.077 0.000 1.028 188 T CA -0.358 61.761 62.100 0.032 0.000 1.059 188 T CB 0.933 69.823 68.868 0.038 0.000 0.991 188 T HN 0.745 nan 8.240 nan 0.000 0.531 189 K N 0.851 121.290 120.400 0.064 0.000 2.044 189 K HA -0.235 4.085 4.320 -0.000 0.000 0.210 189 K C 1.372 178.065 176.600 0.153 0.000 1.049 189 K CA 2.237 58.591 56.287 0.112 0.000 0.927 189 K CB -0.428 32.114 32.500 0.070 0.000 0.713 189 K HN 0.674 nan 8.250 nan 0.000 0.443 190 D N 0.511 120.972 120.400 0.102 0.000 2.097 190 D HA -0.181 4.459 4.640 -0.000 0.000 0.195 190 D C 1.872 178.240 176.300 0.114 0.000 0.989 190 D CA 1.226 55.278 54.000 0.088 0.000 0.827 190 D CB -0.178 40.656 40.800 0.057 0.000 0.966 190 D HN 0.466 nan 8.370 nan 0.000 0.456 191 E N -0.717 119.566 120.200 0.140 0.000 2.110 191 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 191 E C 2.051 178.833 176.600 0.302 0.000 0.988 191 E CA 0.604 57.120 56.400 0.193 0.000 0.804 191 E CB -0.125 29.666 29.700 0.151 0.000 0.745 191 E HN 0.297 nan 8.360 nan 0.000 0.458 192 Y N 1.197 121.588 120.300 0.152 0.000 2.242 192 Y HA -0.144 4.405 4.550 -0.000 0.000 0.291 192 Y C 1.926 177.966 175.900 0.233 0.000 1.137 192 Y CA 1.903 60.113 58.100 0.184 0.000 1.181 192 Y CB -0.029 38.444 38.460 0.023 0.000 0.989 192 Y HN 0.027 nan 8.280 nan 0.000 0.527 193 E N -0.147 120.079 120.200 0.043 0.000 2.285 193 E HA -0.050 4.300 4.350 -0.000 0.000 0.194 193 E C 2.026 178.586 176.600 -0.067 0.000 0.997 193 E CA 0.537 56.899 56.400 -0.063 0.000 0.845 193 E CB -0.025 29.697 29.700 0.036 0.000 0.782 193 E HN 0.380 nan 8.360 nan 0.000 0.491 194 R N -0.419 120.064 120.500 -0.030 0.000 2.280 194 R HA 0.025 4.365 4.340 -0.000 0.000 0.207 194 R C 0.300 176.388 176.300 -0.354 0.000 1.043 194 R CA 0.560 56.560 56.100 -0.167 0.000 1.006 194 R CB 0.060 30.249 30.300 -0.184 0.000 0.885 194 R HN 0.261 nan 8.270 nan 0.000 0.467 195 H N -1.585 117.433 119.070 -0.087 0.000 2.710 195 H HA 0.153 4.709 4.556 -0.000 0.000 0.361 195 H C 0.178 175.408 175.328 -0.164 0.000 1.175 195 H CA -0.639 55.317 56.048 -0.153 0.000 1.206 195 H CB 2.117 31.739 29.762 -0.234 0.000 1.750 195 H HN -0.128 nan 8.280 nan 0.000 0.553 196 N N -0.306 118.332 118.700 -0.102 0.000 2.724 196 N HA -0.019 4.721 4.740 -0.000 0.000 0.226 196 N C -0.358 175.054 175.510 -0.162 0.000 1.030 196 N CA 0.298 53.295 53.050 -0.089 0.000 1.038 196 N CB 0.555 38.996 38.487 -0.076 0.000 1.475 196 N HN 0.275 nan 8.380 nan 0.000 0.472 197 S N 0.313 115.830 115.700 -0.304 0.000 2.475 197 S HA 0.362 4.832 4.470 -0.000 0.000 0.281 197 S C -1.343 172.903 174.600 -0.590 0.000 1.198 197 S CA -0.245 57.752 58.200 -0.338 0.000 1.063 197 S CB 0.247 63.319 63.200 -0.212 0.000 0.972 197 S HN 0.239 nan 8.310 nan 0.000 0.486 198 Y N 1.424 121.434 120.300 -0.482 0.000 2.326 198 Y HA 0.405 4.955 4.550 -0.000 0.000 0.331 198 Y C 0.569 176.366 175.900 -0.171 0.000 0.962 198 Y CA -0.661 57.249 58.100 -0.316 0.000 1.167 198 Y CB 1.724 39.952 38.460 -0.387 0.000 1.148 198 Y HN 0.418 nan 8.280 nan 0.000 0.463 199 T N 3.227 117.845 114.554 0.106 0.000 2.861 199 T HA 0.479 4.829 4.350 -0.000 0.000 0.287 199 T C -0.780 173.872 174.700 -0.079 0.000 1.003 199 T CA -0.682 61.427 62.100 0.014 0.000 0.977 199 T CB 0.554 69.394 68.868 -0.048 0.000 0.996 199 T HN 0.774 nan 8.240 nan 0.000 0.448 200 c N 2.334 120.720 118.600 -0.357 0.000 2.456 200 c HA 0.828 5.397 4.570 -0.000 0.000 0.325 200 c C -0.446 173.394 174.090 -0.417 0.000 1.217 200 c CA -0.817 55.060 56.329 -0.752 0.000 1.687 200 c CB 0.509 42.168 42.510 -1.418 0.000 2.270 200 c HN 0.912 nan 8.230 nan 0.000 0.499 201 E N 1.589 121.565 120.200 -0.373 0.000 2.199 201 E HA 0.592 4.942 4.350 -0.000 0.000 0.265 201 E C -0.720 175.751 176.600 -0.216 0.000 0.882 201 E CA -0.391 55.874 56.400 -0.225 0.000 0.759 201 E CB 2.120 31.731 29.700 -0.148 0.000 1.148 201 E HN 0.966 nan 8.360 nan 0.000 0.412 202 A N 2.785 125.500 122.820 -0.176 0.000 2.253 202 A HA 0.417 4.737 4.320 -0.000 0.000 0.316 202 A C -0.269 177.257 177.584 -0.097 0.000 1.327 202 A CA -0.510 51.429 52.037 -0.164 0.000 0.917 202 A CB 0.600 19.482 19.000 -0.197 0.000 1.162 202 A HN 0.470 nan 8.150 nan 0.000 0.535 203 T N 3.692 118.206 114.554 -0.066 0.000 2.743 203 T HA 0.416 4.766 4.350 -0.000 0.000 0.292 203 T C -0.497 174.223 174.700 0.033 0.000 0.972 203 T CA 0.074 62.163 62.100 -0.019 0.000 0.967 203 T CB -0.029 68.827 68.868 -0.021 0.000 0.926 203 T HN 0.699 nan 8.240 nan 0.000 0.459 204 H N 2.282 121.308 119.070 -0.074 0.000 2.851 204 H HA 0.252 4.808 4.556 -0.000 0.000 0.372 204 H C 0.779 176.095 175.328 -0.019 0.000 1.158 204 H CA -0.773 55.240 56.048 -0.057 0.000 1.159 204 H CB 1.807 31.516 29.762 -0.088 0.000 1.757 204 H HN 0.629 nan 8.280 nan 0.000 0.546 205 K N 1.313 121.498 120.400 -0.359 0.000 2.442 205 K HA -0.091 4.229 4.320 -0.000 0.000 0.198 205 K C 1.198 177.765 176.600 -0.055 0.000 1.044 205 K CA 1.616 57.794 56.287 -0.182 0.000 0.948 205 K CB 0.077 32.450 32.500 -0.211 0.000 0.762 205 K HN 0.263 nan 8.250 nan 0.000 0.472 206 T N -0.325 114.261 114.554 0.053 0.000 3.113 206 T HA 0.006 4.356 4.350 -0.000 0.000 0.263 206 T C -0.161 174.600 174.700 0.101 0.000 1.143 206 T CA 0.558 62.754 62.100 0.160 0.000 1.090 206 T CB -0.113 68.968 68.868 0.354 0.000 0.922 206 T HN 0.340 nan 8.240 nan 0.000 0.521 207 S N -1.153 114.588 115.700 0.068 0.000 2.533 207 S HA 0.388 4.858 4.470 -0.000 0.000 0.271 207 S C 1.102 175.712 174.600 0.017 0.000 1.143 207 S CA -0.162 58.062 58.200 0.039 0.000 0.891 207 S CB 1.463 64.686 63.200 0.038 0.000 1.105 207 S HN 0.316 nan 8.310 nan 0.000 0.468 208 T N 0.693 115.252 114.554 0.010 0.000 2.951 208 T HA 0.115 4.465 4.350 -0.000 0.000 0.268 208 T C 0.935 175.633 174.700 -0.003 0.000 1.073 208 T CA 0.945 63.046 62.100 0.001 0.000 1.134 208 T CB -0.457 68.412 68.868 0.001 0.000 0.884 208 T HN 0.791 nan 8.240 nan 0.000 0.479 209 S N 1.892 117.590 115.700 -0.003 0.000 2.578 209 S HA 0.668 5.138 4.470 -0.000 0.000 0.301 209 S C -3.077 171.515 174.600 -0.013 0.000 1.091 209 S CA -1.831 56.363 58.200 -0.010 0.000 1.032 209 S CB 1.772 64.966 63.200 -0.010 0.000 1.064 209 S HN 0.121 nan 8.310 nan 0.000 0.508 210 P HA 0.282 nan 4.420 nan 0.000 0.275 210 P C -0.483 176.790 177.300 -0.045 0.000 1.228 210 P CA -0.512 62.565 63.100 -0.039 0.000 0.786 210 P CB 0.382 32.050 31.700 -0.054 0.000 0.927 211 I N 2.463 122.999 120.570 -0.057 0.000 2.452 211 I HA 0.080 4.250 4.170 -0.000 0.000 0.287 211 I C 0.352 176.419 176.117 -0.084 0.000 1.079 211 I CA -0.224 61.039 61.300 -0.062 0.000 1.387 211 I CB 0.661 38.619 38.000 -0.069 0.000 1.404 211 I HN 0.042 nan 8.210 nan 0.000 0.522 212 V N 7.956 127.829 119.914 -0.069 0.000 2.398 212 V HA 0.387 4.506 4.120 -0.000 0.000 0.286 212 V C 0.209 176.262 176.094 -0.067 0.000 1.026 212 V CA -0.761 61.492 62.300 -0.078 0.000 0.868 212 V CB 1.806 33.593 31.823 -0.061 0.000 0.982 212 V HN 0.581 nan 8.190 nan 0.000 0.443 213 K N 2.483 122.833 120.400 -0.083 0.000 2.316 213 K HA 0.801 5.121 4.320 -0.000 0.000 0.251 213 K C -0.671 175.922 176.600 -0.012 0.000 0.934 213 K CA -0.364 55.894 56.287 -0.049 0.000 0.802 213 K CB 2.215 34.676 32.500 -0.066 0.000 1.171 213 K HN 0.677 nan 8.250 nan 0.000 0.426 214 S N 1.697 117.425 115.700 0.047 0.000 2.596 214 S HA 0.819 5.288 4.470 -0.000 0.000 0.270 214 S C -1.853 172.874 174.600 0.211 0.000 1.155 214 S CA -0.767 57.484 58.200 0.085 0.000 0.827 214 S CB 0.728 63.928 63.200 -0.000 0.000 1.130 214 S HN 0.459 nan 8.310 nan 0.000 0.467 215 F N 0.806 120.806 119.950 0.083 0.000 2.668 215 F HA 0.687 5.214 4.527 -0.000 0.000 0.309 215 F C -1.086 174.794 175.800 0.132 0.000 1.117 215 F CA -1.008 57.044 58.000 0.086 0.000 0.951 215 F CB 0.973 40.022 39.000 0.081 0.000 1.323 215 F HN 0.386 nan 8.300 nan 0.000 0.451 216 N N 2.097 120.903 118.700 0.177 0.000 2.399 216 N HA 0.302 5.042 4.740 -0.000 0.000 0.295 216 N C 0.421 176.099 175.510 0.280 0.000 1.048 216 N CA -0.731 52.376 53.050 0.095 0.000 0.886 216 N CB 2.492 41.013 38.487 0.057 0.000 1.185 216 N HN 0.854 nan 8.380 nan 0.000 0.487 217 R N 1.322 121.959 120.500 0.229 0.000 2.115 217 R HA -0.039 4.300 4.340 -0.000 0.000 0.230 217 R C 0.182 176.575 176.300 0.154 0.000 1.111 217 R CA 1.147 57.404 56.100 0.262 0.000 0.976 217 R CB 0.078 30.447 30.300 0.113 0.000 0.870 217 R HN 0.394 nan 8.270 nan 0.000 0.445 218 N N 0.964 119.720 118.700 0.093 0.000 2.802 218 N HA -0.002 4.738 4.740 -0.000 0.000 0.288 218 N C -0.296 175.252 175.510 0.064 0.000 1.268 218 N CA 0.088 53.174 53.050 0.060 0.000 1.035 218 N CB 0.441 38.943 38.487 0.025 0.000 1.353 218 N HN 0.276 nan 8.380 nan 0.000 0.522 219 E N -1.242 119.013 120.200 0.091 0.000 3.635 219 E HA 0.211 4.560 4.350 -0.000 0.000 0.183 219 E C 0.007 176.651 176.600 0.073 0.000 1.263 219 E CA 0.184 56.631 56.400 0.079 0.000 1.427 219 E CB 0.125 29.883 29.700 0.096 0.000 1.724 219 E HN 0.197 nan 8.360 nan 0.000 0.520 220 C N 0.000 119.353 119.300 0.089 0.000 2.653 220 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 220 C CA 0.000 59.056 59.018 0.063 0.000 1.963 220 C CB 0.000 27.770 27.740 0.050 0.000 2.134 220 C HN 0.000 nan 8.230 nan 0.000 0.568