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 1igo_1_A DATA FIRST_RESID 2 DATA SEQUENCE TTITSNQTGT HDGYDYELWK DSGNTSMTLN SGGAFSAQWS NIGNALFRKG DATA SEQUENCE KKFDSTKTHS QLGNISINYN ATFNPGGNSY LCVYGWTKDP LTEYYIVDNW DATA SEQUENCE GTYRPTGTPK GTFTVDGGTY DIYETTRINQ PSIIGIATFK QYWSVRQTKR DATA SEQUENCE TSGTVSVSEH FKKWESLGMP MGKMYETALT VEGYQSNGSA NVTANVLTIG DATA SEQUENCE GKPL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.655 174.700 -0.075 0.000 1.109 2 T CA 0.000 62.087 62.100 -0.022 0.000 1.349 2 T CB 0.000 68.864 68.868 -0.008 0.000 0.612 3 T N 4.026 118.556 114.554 -0.040 0.000 2.797 3 T HA 0.729 5.081 4.350 0.003 0.000 0.279 3 T C 0.275 174.966 174.700 -0.014 0.000 0.991 3 T CA -0.748 61.332 62.100 -0.033 0.000 0.979 3 T CB 0.542 69.403 68.868 -0.013 0.000 0.943 3 T HN 0.880 nan 8.240 nan 0.000 0.444 4 I N 0.049 120.617 120.570 -0.003 0.000 2.797 4 I HA 0.750 4.922 4.170 0.003 0.000 0.307 4 I C 0.691 176.849 176.117 0.068 0.000 1.033 4 I CA -1.074 60.246 61.300 0.034 0.000 1.071 4 I CB 2.394 40.422 38.000 0.046 0.000 1.255 4 I HN 0.648 nan 8.210 nan 0.000 0.445 5 T N -1.582 113.015 114.554 0.072 0.000 3.087 5 T HA 0.295 4.647 4.350 0.003 0.000 0.283 5 T C 0.391 175.137 174.700 0.076 0.000 0.956 5 T CA 0.244 62.394 62.100 0.083 0.000 0.894 5 T CB -0.335 68.566 68.868 0.055 0.000 1.160 5 T HN 0.824 nan 8.240 nan 0.000 0.532 6 S N 0.967 116.706 115.700 0.066 0.000 2.632 6 S HA 0.623 5.095 4.470 0.003 0.000 0.289 6 S C -0.919 173.708 174.600 0.045 0.000 1.115 6 S CA -1.012 57.209 58.200 0.035 0.000 0.889 6 S CB 0.805 64.020 63.200 0.025 0.000 1.116 6 S HN 0.077 nan 8.310 nan 0.000 0.486 7 N N 2.045 120.749 118.700 0.007 0.000 2.132 7 N HA 0.051 4.793 4.740 0.003 0.000 0.280 7 N C -0.342 175.222 175.510 0.089 0.000 1.318 7 N CA 0.844 53.919 53.050 0.042 0.000 0.822 7 N CB -0.302 38.213 38.487 0.047 0.000 1.058 7 N HN 0.720 nan 8.380 nan 0.000 0.489 8 Q N 0.919 120.793 119.800 0.123 0.000 2.403 8 Q HA 0.329 4.671 4.340 0.003 0.000 0.267 8 Q C -1.670 174.386 176.000 0.094 0.000 0.991 8 Q CA -0.568 55.316 55.803 0.134 0.000 0.906 8 Q CB 1.292 30.154 28.738 0.205 0.000 1.422 8 Q HN 0.501 nan 8.270 nan 0.000 0.400 9 T N 1.217 115.735 114.554 -0.060 0.000 2.893 9 T HA 0.929 5.281 4.350 0.003 0.000 0.291 9 T C -0.469 173.917 174.700 -0.523 0.000 1.028 9 T CA -0.027 61.880 62.100 -0.323 0.000 0.995 9 T CB 1.707 70.461 68.868 -0.190 0.000 1.051 9 T HN 0.809 nan 8.240 nan 0.000 0.470 10 G N 0.699 108.875 108.800 -1.040 0.000 2.428 10 G HA2 0.556 4.518 3.960 0.003 0.000 0.305 10 G HA3 0.556 4.518 3.960 0.003 0.000 0.305 10 G C -1.589 172.986 174.900 -0.542 0.000 1.260 10 G CA -0.604 44.096 45.100 -0.665 0.000 0.853 10 G HN 0.697 nan 8.290 nan 0.000 0.480 11 T N 0.579 115.119 114.554 -0.023 0.000 2.841 11 T HA 0.586 4.938 4.350 0.003 0.000 0.285 11 T C -1.362 173.582 174.700 0.406 0.000 0.991 11 T CA -0.408 61.789 62.100 0.161 0.000 0.966 11 T CB 1.172 70.071 68.868 0.051 0.000 0.962 11 T HN 0.635 nan 8.240 nan 0.000 0.438 12 H N 3.323 122.621 119.070 0.381 0.000 2.727 12 H HA 0.238 4.796 4.556 0.003 0.000 0.330 12 H C -0.360 175.099 175.328 0.218 0.000 0.986 12 H CA -0.213 55.990 56.048 0.258 0.000 1.251 12 H CB 1.039 30.893 29.762 0.154 0.000 1.493 12 H HN 0.715 nan 8.280 nan 0.000 0.515 13 D N 3.997 124.322 120.400 -0.125 0.000 2.689 13 D HA -0.187 4.455 4.640 0.003 0.000 0.237 13 D C 1.193 177.603 176.300 0.183 0.000 1.148 13 D CA 2.119 56.103 54.000 -0.025 0.000 0.656 13 D CB -1.291 39.479 40.800 -0.051 0.000 1.050 13 D HN 1.171 nan 8.370 nan 0.000 0.426 14 G N -1.222 107.664 108.800 0.144 0.000 2.253 14 G HA2 -0.357 3.605 3.960 0.003 0.000 0.251 14 G HA3 -0.357 3.605 3.960 0.003 0.000 0.251 14 G C 0.135 175.060 174.900 0.042 0.000 0.998 14 G CA 0.440 45.598 45.100 0.097 0.000 0.621 14 G HN 0.450 nan 8.290 nan 0.000 0.524 15 Y N 1.977 122.345 120.300 0.113 0.000 2.342 15 Y HA 0.528 5.080 4.550 0.003 0.000 0.334 15 Y C 0.113 176.084 175.900 0.119 0.000 1.067 15 Y CA -1.135 57.033 58.100 0.114 0.000 1.128 15 Y CB 1.167 39.726 38.460 0.165 0.000 1.200 15 Y HN 0.016 nan 8.280 nan 0.000 0.464 16 D N 3.336 123.798 120.400 0.103 0.000 2.317 16 D HA 0.080 4.722 4.640 0.003 0.000 0.252 16 D C -0.655 175.684 176.300 0.064 0.000 1.174 16 D CA 0.251 54.248 54.000 -0.005 0.000 0.866 16 D CB 0.350 41.063 40.800 -0.145 0.000 1.127 16 D HN 0.470 nan 8.370 nan 0.000 0.467 17 Y N -0.324 119.992 120.300 0.027 0.000 2.549 17 Y HA 0.705 5.257 4.550 0.003 0.000 0.339 17 Y C -0.439 175.441 175.900 -0.033 0.000 1.053 17 Y CA -1.304 56.779 58.100 -0.028 0.000 1.105 17 Y CB 1.502 39.944 38.460 -0.029 0.000 1.258 17 Y HN 0.280 nan 8.280 nan 0.000 0.478 18 E N 2.994 123.266 120.200 0.121 0.000 2.381 18 E HA 0.459 4.811 4.350 0.003 0.000 0.286 18 E C -2.507 174.165 176.600 0.122 0.000 0.960 18 E CA -0.846 55.602 56.400 0.079 0.000 0.793 18 E CB 2.141 31.835 29.700 -0.009 0.000 1.225 18 E HN 0.968 nan 8.360 nan 0.000 0.420 19 L N 5.482 126.798 121.223 0.154 0.000 2.325 19 L HA 0.732 5.074 4.340 0.003 0.000 0.281 19 L C -1.754 175.134 176.870 0.030 0.000 1.004 19 L CA -0.530 54.352 54.840 0.070 0.000 0.823 19 L CB 0.702 42.878 42.059 0.195 0.000 1.236 19 L HN 0.756 nan 8.230 nan 0.000 0.415 20 W N 7.211 128.334 121.300 -0.294 0.000 3.022 20 W HA 0.631 5.293 4.660 0.003 0.000 0.335 20 W C -1.600 174.749 176.519 -0.282 0.000 1.133 20 W CA -0.637 56.578 57.345 -0.218 0.000 1.219 20 W CB 1.534 30.895 29.460 -0.166 0.000 1.409 20 W HN 0.506 nan 8.180 nan 0.000 0.507 21 K N 3.392 122.799 120.400 -1.656 0.000 2.562 21 K HA 0.258 4.580 4.320 0.003 0.000 0.267 21 K C -0.334 175.335 176.600 -1.552 0.000 0.938 21 K CA -0.553 54.863 56.287 -1.452 0.000 0.840 21 K CB 2.031 34.149 32.500 -0.638 0.000 1.390 21 K HN 0.416 nan 8.250 nan 0.000 0.428 22 D N 0.624 120.340 120.400 -1.139 0.000 2.289 22 D HA -0.036 4.606 4.640 0.003 0.000 0.207 22 D C 0.236 176.373 176.300 -0.272 0.000 0.966 22 D CA 0.641 54.352 54.000 -0.482 0.000 0.868 22 D CB 0.335 41.068 40.800 -0.112 0.000 0.943 22 D HN 0.525 nan 8.370 nan 0.000 0.514 23 S N -1.737 113.797 115.700 -0.277 0.000 2.622 23 S HA 0.501 4.973 4.470 0.003 0.000 0.275 23 S C -0.526 174.006 174.600 -0.114 0.000 1.112 23 S CA 0.041 58.150 58.200 -0.150 0.000 0.837 23 S CB 1.081 64.231 63.200 -0.083 0.000 1.082 23 S HN 1.029 nan 8.310 nan 0.000 0.456 24 G N 2.319 111.082 108.800 -0.061 0.000 2.462 24 G HA2 0.043 4.005 3.960 0.003 0.000 0.685 24 G HA3 0.043 4.005 3.960 0.003 0.000 0.685 24 G C -1.738 173.174 174.900 0.021 0.000 1.295 24 G CA -0.734 44.358 45.100 -0.013 0.000 0.941 24 G HN 0.979 nan 8.290 nan 0.000 0.554 25 N N 1.256 119.992 118.700 0.060 0.000 2.422 25 N HA 0.557 5.299 4.740 0.003 0.000 0.264 25 N C 0.118 175.730 175.510 0.169 0.000 1.063 25 N CA 0.700 53.799 53.050 0.081 0.000 0.959 25 N CB 1.328 39.847 38.487 0.054 0.000 1.087 25 N HN 1.043 nan 8.380 nan 0.000 0.483 26 T N -1.889 112.773 114.554 0.180 0.000 2.916 26 T HA 0.517 4.869 4.350 0.003 0.000 0.298 26 T C -0.539 174.297 174.700 0.227 0.000 1.031 26 T CA -0.842 61.451 62.100 0.322 0.000 0.993 26 T CB 1.784 70.900 68.868 0.414 0.000 1.045 26 T HN 0.193 nan 8.240 nan 0.000 0.454 27 S N 2.670 118.470 115.700 0.167 0.000 2.557 27 S HA 0.748 5.220 4.470 0.003 0.000 0.291 27 S C -1.053 173.552 174.600 0.010 0.000 1.116 27 S CA -0.856 57.390 58.200 0.077 0.000 0.992 27 S CB 1.150 64.361 63.200 0.019 0.000 1.028 27 S HN 0.925 nan 8.310 nan 0.000 0.484 28 M N 4.069 123.705 119.600 0.061 0.000 2.267 28 M HA 0.452 4.934 4.480 0.003 0.000 0.289 28 M C -1.458 174.850 176.300 0.013 0.000 1.043 28 M CA -0.165 55.167 55.300 0.054 0.000 0.928 28 M CB 1.943 34.669 32.600 0.209 0.000 1.613 28 M HN 0.557 nan 8.290 nan 0.000 0.450 29 T N 5.837 120.399 114.554 0.013 0.000 2.758 29 T HA 0.510 4.862 4.350 0.003 0.000 0.285 29 T C -0.425 174.242 174.700 -0.055 0.000 0.981 29 T CA -0.509 61.573 62.100 -0.031 0.000 0.965 29 T CB 0.621 69.479 68.868 -0.017 0.000 0.927 29 T HN 0.571 nan 8.240 nan 0.000 0.448 30 L N 4.777 125.866 121.223 -0.223 0.000 2.278 30 L HA 0.434 4.776 4.340 0.003 0.000 0.287 30 L C 0.564 177.242 176.870 -0.320 0.000 1.072 30 L CA -0.513 54.047 54.840 -0.466 0.000 0.819 30 L CB 0.217 41.608 42.059 -1.113 0.000 1.176 30 L HN 0.630 nan 8.230 nan 0.000 0.435 31 N N 0.612 119.266 118.700 -0.077 0.000 2.725 31 N HA 0.378 5.120 4.740 0.003 0.000 0.312 31 N C -0.534 175.111 175.510 0.225 0.000 1.295 31 N CA -0.854 52.248 53.050 0.087 0.000 0.914 31 N CB 0.906 39.417 38.487 0.041 0.000 1.177 31 N HN 0.459 nan 8.380 nan 0.000 0.601 32 S N 0.042 115.832 115.700 0.151 0.000 2.558 32 S HA 0.287 4.759 4.470 0.003 0.000 0.288 32 S C 1.112 175.754 174.600 0.071 0.000 1.318 32 S CA 0.340 58.612 58.200 0.121 0.000 1.056 32 S CB 0.103 63.342 63.200 0.065 0.000 0.853 32 S HN 0.866 nan 8.310 nan 0.000 0.505 33 G N 2.935 111.785 108.800 0.082 0.000 2.622 33 G HA2 -0.281 3.681 3.960 0.003 0.000 0.307 33 G HA3 -0.281 3.681 3.960 0.003 0.000 0.307 33 G C 0.847 175.494 174.900 -0.422 0.000 1.226 33 G CA 0.159 45.250 45.100 -0.016 0.000 0.997 33 G HN 1.355 nan 8.290 nan 0.000 0.551 34 G N 0.806 109.003 108.800 -1.005 0.000 3.141 34 G HA2 0.608 4.570 3.960 0.003 0.000 0.218 34 G HA3 0.608 4.570 3.960 0.003 0.000 0.218 34 G C 0.695 175.501 174.900 -0.158 0.000 1.170 34 G CA 1.292 45.754 45.100 -1.062 0.000 0.769 34 G HN 1.743 nan 8.290 nan 0.000 0.546 35 A N 0.507 123.276 122.820 -0.086 0.000 2.388 35 A HA 0.712 5.034 4.320 0.003 0.000 0.257 35 A C -0.443 177.223 177.584 0.137 0.000 1.095 35 A CA -0.164 51.866 52.037 -0.013 0.000 0.791 35 A CB 0.002 18.982 19.000 -0.032 0.000 1.029 35 A HN 0.956 nan 8.150 nan 0.000 0.489 36 F N -0.238 119.694 119.950 -0.030 0.000 2.741 36 F HA 0.714 5.243 4.527 0.004 0.000 0.311 36 F C -0.357 175.440 175.800 -0.005 0.000 1.149 36 F CA -0.350 57.629 58.000 -0.036 0.000 0.930 36 F CB 0.827 39.816 39.000 -0.019 0.000 1.312 36 F HN 0.759 nan 8.300 nan 0.000 0.450 37 S N 1.302 117.085 115.700 0.139 0.000 2.667 37 S HA 1.033 5.505 4.470 0.003 0.000 0.292 37 S C -1.050 173.615 174.600 0.108 0.000 1.126 37 S CA -0.344 57.874 58.200 0.031 0.000 0.881 37 S CB 1.723 64.911 63.200 -0.021 0.000 1.132 37 S HN 2.193 nan 8.310 nan 0.000 0.492 38 A N 0.333 123.162 122.820 0.014 0.000 2.608 38 A HA 0.794 5.116 4.320 0.003 0.000 0.292 38 A C -1.466 176.052 177.584 -0.109 0.000 1.066 38 A CA -0.635 51.304 52.037 -0.164 0.000 0.676 38 A CB 1.580 20.224 19.000 -0.593 0.000 1.277 38 A HN 1.080 nan 8.150 nan 0.000 0.413 39 Q N -0.049 119.659 119.800 -0.153 0.000 2.340 39 Q HA 0.699 5.041 4.340 0.003 0.000 0.276 39 Q C -1.987 174.026 176.000 0.022 0.000 1.048 39 Q CA -0.557 55.112 55.803 -0.223 0.000 0.832 39 Q CB 1.894 30.505 28.738 -0.213 0.000 1.373 39 Q HN 1.375 nan 8.270 nan 0.000 0.409 40 W N 1.430 122.705 121.300 -0.041 0.000 3.213 40 W HA 0.828 5.489 4.660 0.003 0.000 0.318 40 W C -1.709 174.825 176.519 0.025 0.000 1.248 40 W CA -0.535 56.844 57.345 0.058 0.000 1.187 40 W CB 0.841 30.439 29.460 0.229 0.000 1.403 40 W HN 0.785 nan 8.180 nan 0.000 0.556 41 S N 0.800 116.598 115.700 0.163 0.000 2.567 41 S HA 0.393 4.865 4.470 0.003 0.000 0.270 41 S C -0.538 174.111 174.600 0.082 0.000 1.152 41 S CA -0.893 57.340 58.200 0.056 0.000 0.835 41 S CB 1.238 64.413 63.200 -0.041 0.000 1.115 41 S HN 1.010 nan 8.310 nan 0.000 0.459 42 N N 0.531 119.254 118.700 0.038 0.000 2.714 42 N HA -0.165 4.577 4.740 0.003 0.000 0.252 42 N C 0.058 175.578 175.510 0.017 0.000 1.014 42 N CA 1.413 54.470 53.050 0.012 0.000 0.735 42 N CB -1.685 36.803 38.487 0.002 0.000 0.924 42 N HN 0.914 nan 8.380 nan 0.000 0.540 43 I N -4.731 115.861 120.570 0.037 0.000 2.924 43 I HA 0.728 4.900 4.170 0.003 0.000 0.316 43 I C 1.368 177.441 176.117 -0.073 0.000 1.014 43 I CA -0.560 60.742 61.300 0.002 0.000 1.106 43 I CB 1.386 39.421 38.000 0.058 0.000 1.311 43 I HN -0.109 nan 8.210 nan 0.000 0.502 44 G N 1.825 110.573 108.800 -0.087 0.000 2.726 44 G HA2 0.127 4.089 3.960 0.003 0.000 0.221 44 G HA3 0.127 4.089 3.960 0.003 0.000 0.221 44 G C -0.152 174.740 174.900 -0.014 0.000 1.327 44 G CA -0.111 44.950 45.100 -0.065 0.000 0.884 44 G HN 0.790 nan 8.290 nan 0.000 0.581 45 N N -0.394 118.299 118.700 -0.012 0.000 2.310 45 N HA 0.558 5.300 4.740 0.003 0.000 0.292 45 N C -1.623 173.783 175.510 -0.174 0.000 1.049 45 N CA -0.455 52.643 53.050 0.080 0.000 0.849 45 N CB 2.080 40.767 38.487 0.334 0.000 1.532 45 N HN 0.411 nan 8.380 nan 0.000 0.479 46 A N 2.836 125.544 122.820 -0.186 0.000 2.455 46 A HA 0.698 5.020 4.320 0.003 0.000 0.300 46 A C -1.806 175.483 177.584 -0.491 0.000 1.040 46 A CA -0.417 51.361 52.037 -0.430 0.000 0.697 46 A CB 1.207 19.927 19.000 -0.467 0.000 1.265 46 A HN 0.509 nan 8.150 nan 0.000 0.407 47 L N 1.536 122.418 121.223 -0.569 0.000 2.408 47 L HA 0.793 5.135 4.340 0.003 0.000 0.268 47 L C -1.283 175.121 176.870 -0.777 0.000 0.986 47 L CA 0.022 54.568 54.840 -0.490 0.000 0.820 47 L CB 1.823 43.770 42.059 -0.187 0.000 1.303 47 L HN 0.632 nan 8.230 nan 0.000 0.411 48 F N 2.620 122.537 119.950 -0.055 0.000 2.547 48 F HA 0.849 5.378 4.527 0.004 0.000 0.316 48 F C 0.009 175.677 175.800 -0.219 0.000 1.121 48 F CA -0.708 57.244 58.000 -0.079 0.000 0.911 48 F CB 1.834 40.874 39.000 0.067 0.000 1.179 48 F HN 0.428 nan 8.300 nan 0.000 0.443 49 R N 1.296 121.601 120.500 -0.326 0.000 2.728 49 R HA 0.629 4.971 4.340 0.003 0.000 0.274 49 R C -2.188 173.859 176.300 -0.421 0.000 1.032 49 R CA -1.150 54.694 56.100 -0.426 0.000 0.866 49 R CB 2.251 32.526 30.300 -0.041 0.000 1.263 49 R HN 0.683 nan 8.270 nan 0.000 0.475 50 K N 0.007 120.304 120.400 -0.171 0.000 2.513 50 K HA 0.603 4.925 4.320 0.003 0.000 0.251 50 K C -0.998 175.781 176.600 0.298 0.000 0.939 50 K CA -0.222 56.131 56.287 0.110 0.000 0.793 50 K CB 2.398 35.012 32.500 0.191 0.000 1.241 50 K HN 0.925 nan 8.250 nan 0.000 0.431 51 G N 1.872 110.846 108.800 0.291 0.000 2.637 51 G HA2 0.209 4.171 3.960 0.003 0.000 0.112 51 G HA3 0.209 4.171 3.960 0.003 0.000 0.112 51 G C -1.773 173.098 174.900 -0.049 0.000 1.181 51 G CA -0.364 44.865 45.100 0.216 0.000 1.150 51 G HN 0.296 nan 8.290 nan 0.000 0.561 52 K N 0.994 121.272 120.400 -0.202 0.000 2.471 52 K HA 0.598 4.920 4.320 0.003 0.000 0.252 52 K C -1.038 175.139 176.600 -0.706 0.000 0.938 52 K CA -0.526 55.461 56.287 -0.500 0.000 0.796 52 K CB 1.562 33.646 32.500 -0.693 0.000 1.161 52 K HN 0.281 nan 8.250 nan 0.000 0.425 53 K N 4.326 124.369 120.400 -0.596 0.000 2.253 53 K HA 0.317 4.639 4.320 0.003 0.000 0.277 53 K C -0.659 175.582 176.600 -0.597 0.000 1.053 53 K CA -0.540 55.397 56.287 -0.584 0.000 0.892 53 K CB 0.563 32.795 32.500 -0.446 0.000 1.102 53 K HN 0.371 nan 8.250 nan 0.000 0.469 54 F N 0.636 120.437 119.950 -0.250 0.000 2.321 54 F HA 0.124 4.653 4.527 0.003 0.000 0.318 54 F C 1.590 177.275 175.800 -0.191 0.000 1.129 54 F CA -0.425 57.480 58.000 -0.158 0.000 1.074 54 F CB 0.518 39.477 39.000 -0.069 0.000 1.432 54 F HN 0.469 nan 8.300 nan 0.000 0.502 55 D N -0.973 119.504 120.400 0.129 0.000 2.339 55 D HA 0.035 4.677 4.640 0.003 0.000 0.217 55 D C 0.248 176.580 176.300 0.053 0.000 1.050 55 D CA 0.434 54.456 54.000 0.036 0.000 0.856 55 D CB 0.067 40.885 40.800 0.030 0.000 0.922 55 D HN 0.460 nan 8.370 nan 0.000 0.518 56 S N -0.633 115.122 115.700 0.093 0.000 3.698 56 S HA -0.163 4.309 4.470 0.003 0.000 0.338 56 S C 1.264 175.885 174.600 0.035 0.000 1.089 56 S CA 1.082 59.336 58.200 0.090 0.000 0.991 56 S CB -1.924 61.353 63.200 0.129 0.000 0.909 56 S HN 0.570 nan 8.310 nan 0.000 0.485 57 T N -3.303 111.259 114.554 0.013 0.000 3.004 57 T HA 0.383 4.735 4.350 0.003 0.000 0.266 57 T C 0.118 174.799 174.700 -0.032 0.000 0.986 57 T CA -0.196 61.900 62.100 -0.007 0.000 0.902 57 T CB 0.494 69.360 68.868 -0.003 0.000 1.118 57 T HN 0.375 nan 8.240 nan 0.000 0.522 58 K N 2.165 122.532 120.400 -0.056 0.000 2.426 58 K HA 0.551 4.873 4.320 0.003 0.000 0.251 58 K C -0.431 176.093 176.600 -0.127 0.000 0.941 58 K CA -0.788 55.443 56.287 -0.094 0.000 0.808 58 K CB 2.149 34.581 32.500 -0.113 0.000 1.265 58 K HN 0.267 nan 8.250 nan 0.000 0.432 59 T N -1.779 112.694 114.554 -0.136 0.000 2.849 59 T HA 0.046 4.398 4.350 0.003 0.000 0.284 59 T C 1.387 175.970 174.700 -0.196 0.000 1.004 59 T CA -0.191 61.809 62.100 -0.167 0.000 1.021 59 T CB 0.578 69.326 68.868 -0.201 0.000 1.013 59 T HN 0.839 nan 8.240 nan 0.000 0.527 60 H N 0.384 119.372 119.070 -0.137 0.000 2.422 60 H HA -0.085 4.473 4.556 0.003 0.000 0.298 60 H C 2.084 177.383 175.328 -0.049 0.000 1.098 60 H CA 1.969 57.966 56.048 -0.084 0.000 1.315 60 H CB -0.825 28.971 29.762 0.058 0.000 1.382 60 H HN 0.621 nan 8.280 nan 0.000 0.523 61 S N -0.025 115.301 115.700 -0.624 0.000 2.423 61 S HA -0.191 4.281 4.470 0.003 0.000 0.231 61 S C 1.849 176.358 174.600 -0.151 0.000 1.014 61 S CA 1.100 59.107 58.200 -0.321 0.000 0.965 61 S CB -0.248 62.722 63.200 -0.383 0.000 0.785 61 S HN 0.720 nan 8.310 nan 0.000 0.495 62 Q N 0.247 119.950 119.800 -0.160 0.000 2.389 62 Q HA 0.300 4.642 4.340 0.003 0.000 0.204 62 Q C 1.930 177.880 176.000 -0.083 0.000 0.944 62 Q CA 0.535 56.274 55.803 -0.106 0.000 0.908 62 Q CB -0.190 28.484 28.738 -0.107 0.000 1.002 62 Q HN 0.529 nan 8.270 nan 0.000 0.493 63 L N -0.519 120.647 121.223 -0.096 0.000 2.307 63 L HA 0.140 4.482 4.340 0.003 0.000 0.211 63 L C 0.949 177.805 176.870 -0.022 0.000 1.099 63 L CA 0.518 55.306 54.840 -0.088 0.000 0.816 63 L CB 0.023 41.964 42.059 -0.197 0.000 0.952 63 L HN 0.295 nan 8.230 nan 0.000 0.455 64 G N 0.132 108.934 108.800 0.002 0.000 2.603 64 G HA2 -0.237 3.725 3.960 0.003 0.000 0.686 64 G HA3 -0.237 3.725 3.960 0.003 0.000 0.686 64 G C -0.714 174.218 174.900 0.053 0.000 1.286 64 G CA -0.662 44.453 45.100 0.025 0.000 0.871 64 G HN 0.187 nan 8.290 nan 0.000 0.568 65 N N -0.500 118.226 118.700 0.043 0.000 2.411 65 N HA 0.317 5.059 4.740 0.003 0.000 0.261 65 N C 0.423 175.952 175.510 0.030 0.000 1.248 65 N CA 0.440 53.509 53.050 0.031 0.000 0.885 65 N CB 0.014 38.510 38.487 0.016 0.000 1.062 65 N HN 0.551 nan 8.380 nan 0.000 0.471 66 I N 1.725 122.297 120.570 0.003 0.000 2.377 66 I HA 0.329 4.501 4.170 0.003 0.000 0.293 66 I C 0.073 176.174 176.117 -0.028 0.000 0.987 66 I CA -0.606 60.704 61.300 0.016 0.000 1.185 66 I CB 1.541 39.562 38.000 0.033 0.000 1.341 66 I HN 0.398 nan 8.210 nan 0.000 0.455 67 S N 6.786 122.504 115.700 0.029 0.000 2.556 67 S HA 0.752 5.224 4.470 0.003 0.000 0.271 67 S C -1.201 173.454 174.600 0.091 0.000 1.135 67 S CA -0.494 57.727 58.200 0.036 0.000 0.858 67 S CB 1.514 64.735 63.200 0.035 0.000 1.114 67 S HN 0.475 nan 8.310 nan 0.000 0.468 68 I N 3.375 124.014 120.570 0.115 0.000 2.582 68 I HA 0.451 4.623 4.170 0.003 0.000 0.292 68 I C -0.937 175.309 176.117 0.214 0.000 1.066 68 I CA -0.840 60.565 61.300 0.175 0.000 1.053 68 I CB 2.307 40.418 38.000 0.185 0.000 1.241 68 I HN 0.548 nan 8.210 nan 0.000 0.421 69 N N 5.990 124.816 118.700 0.210 0.000 2.372 69 N HA 0.504 5.246 4.740 0.003 0.000 0.285 69 N C -1.464 174.187 175.510 0.236 0.000 1.008 69 N CA -0.401 52.753 53.050 0.174 0.000 0.880 69 N CB 2.229 40.775 38.487 0.098 0.000 1.239 69 N HN 0.502 nan 8.380 nan 0.000 0.484 70 Y N -0.437 119.895 120.300 0.053 0.000 2.615 70 Y HA 0.612 5.164 4.550 0.004 0.000 0.341 70 Y C -1.415 174.496 175.900 0.019 0.000 1.089 70 Y CA -1.165 56.956 58.100 0.035 0.000 1.049 70 Y CB 1.619 40.107 38.460 0.046 0.000 1.296 70 Y HN 0.259 nan 8.280 nan 0.000 0.470 71 N N 1.239 119.956 118.700 0.030 0.000 2.425 71 N HA 0.741 5.483 4.740 0.003 0.000 0.289 71 N C -1.908 173.643 175.510 0.069 0.000 1.074 71 N CA -0.015 53.003 53.050 -0.053 0.000 0.905 71 N CB 2.279 40.736 38.487 -0.050 0.000 1.586 71 N HN 1.235 nan 8.380 nan 0.000 0.490 72 A N 1.435 124.311 122.820 0.093 0.000 2.602 72 A HA 0.719 5.041 4.320 0.003 0.000 0.290 72 A C -1.026 176.617 177.584 0.100 0.000 1.114 72 A CA -0.494 51.600 52.037 0.095 0.000 0.683 72 A CB 1.584 20.667 19.000 0.138 0.000 1.281 72 A HN 0.388 nan 8.150 nan 0.000 0.416 73 T N 0.576 115.189 114.554 0.098 0.000 2.856 73 T HA 0.682 5.034 4.350 0.003 0.000 0.283 73 T C -1.801 173.046 174.700 0.244 0.000 1.008 73 T CA -0.008 62.164 62.100 0.120 0.000 0.997 73 T CB 0.475 69.374 68.868 0.051 0.000 0.992 73 T HN 0.997 nan 8.240 nan 0.000 0.454 74 F N 4.164 124.142 119.950 0.046 0.000 2.630 74 F HA 0.443 4.971 4.527 0.003 0.000 0.325 74 F C -1.048 174.788 175.800 0.061 0.000 1.184 74 F CA -0.960 57.092 58.000 0.086 0.000 1.011 74 F CB 1.244 40.326 39.000 0.136 0.000 1.268 74 F HN 0.535 nan 8.300 nan 0.000 0.480 75 N N 8.013 126.503 118.700 -0.349 0.000 2.564 75 N HA 0.350 5.092 4.740 0.003 0.000 0.248 75 N C -2.293 172.847 175.510 -0.617 0.000 0.986 75 N CA -1.951 50.824 53.050 -0.457 0.000 0.921 75 N CB 1.903 40.219 38.487 -0.284 0.000 1.136 75 N HN 0.261 nan 8.380 nan 0.000 0.509 76 P HA -0.073 nan 4.420 nan 0.000 0.214 76 P C 0.621 177.869 177.300 -0.087 0.000 1.163 76 P CA 1.415 64.277 63.100 -0.397 0.000 0.889 76 P CB 0.030 31.587 31.700 -0.238 0.000 0.790 77 G N -1.646 107.074 108.800 -0.132 0.000 2.283 77 G HA2 -0.004 3.958 3.960 0.003 0.000 0.280 77 G HA3 -0.004 3.958 3.960 0.003 0.000 0.280 77 G C 0.651 175.557 174.900 0.010 0.000 1.029 77 G CA 0.731 45.777 45.100 -0.090 0.000 0.840 77 G HN 0.764 nan 8.290 nan 0.000 0.505 78 G N -0.587 108.245 108.800 0.053 0.000 2.217 78 G HA2 0.238 4.200 3.960 0.003 0.000 0.173 78 G HA3 0.238 4.200 3.960 0.003 0.000 0.173 78 G C -0.415 174.595 174.900 0.184 0.000 1.324 78 G CA 0.323 45.488 45.100 0.108 0.000 1.225 78 G HN 1.445 nan 8.290 nan 0.000 0.494 79 N N 1.401 120.229 118.700 0.214 0.000 2.469 79 N HA 0.616 5.358 4.740 0.003 0.000 0.239 79 N C -0.631 174.981 175.510 0.170 0.000 1.053 79 N CA 0.454 53.660 53.050 0.261 0.000 0.937 79 N CB 0.632 39.296 38.487 0.296 0.000 1.163 79 N HN 0.714 nan 8.380 nan 0.000 0.509 80 S N 2.174 118.005 115.700 0.217 0.000 2.556 80 S HA 0.539 5.011 4.470 0.003 0.000 0.271 80 S C -1.649 173.254 174.600 0.505 0.000 1.135 80 S CA -0.600 57.736 58.200 0.226 0.000 0.858 80 S CB 0.891 64.399 63.200 0.513 0.000 1.114 80 S HN 0.382 nan 8.310 nan 0.000 0.468 81 Y N 0.780 121.429 120.300 0.582 0.000 2.462 81 Y HA 0.719 5.270 4.550 0.003 0.000 0.346 81 Y C -0.639 175.350 175.900 0.148 0.000 0.976 81 Y CA -1.418 56.962 58.100 0.467 0.000 1.044 81 Y CB 1.015 39.720 38.460 0.409 0.000 1.230 81 Y HN 0.512 nan 8.280 nan 0.000 0.455 82 L N 4.999 126.205 121.223 -0.028 0.000 2.298 82 L HA 0.850 5.192 4.340 0.003 0.000 0.284 82 L C -0.457 176.410 176.870 -0.005 0.000 1.013 82 L CA -0.628 54.003 54.840 -0.349 0.000 0.824 82 L CB 0.033 41.587 42.059 -0.841 0.000 1.221 82 L HN 0.926 nan 8.230 nan 0.000 0.418 83 C N 2.060 121.386 119.300 0.043 0.000 3.314 83 C HA 0.767 5.229 4.460 0.003 0.000 0.344 83 C C -0.759 174.266 174.990 0.059 0.000 1.461 83 C CA -1.015 58.070 59.018 0.113 0.000 1.249 83 C CB 1.171 29.100 27.740 0.315 0.000 1.632 83 C HN 0.518 nan 8.230 nan 0.000 0.452 84 V N 1.741 121.710 119.914 0.091 0.000 2.370 84 V HA 0.546 4.668 4.120 0.003 0.000 0.279 84 V C -0.726 175.421 176.094 0.089 0.000 1.029 84 V CA -0.010 62.344 62.300 0.090 0.000 0.870 84 V CB 0.955 32.830 31.823 0.087 0.000 0.984 84 V HN 0.879 nan 8.190 nan 0.000 0.451 85 Y N 3.691 123.880 120.300 -0.186 0.000 2.536 85 Y HA 0.894 5.446 4.550 0.003 0.000 0.347 85 Y C 0.222 175.732 175.900 -0.649 0.000 1.000 85 Y CA 0.132 57.903 58.100 -0.547 0.000 1.051 85 Y CB 2.371 40.553 38.460 -0.463 0.000 1.259 85 Y HN 0.781 nan 8.280 nan 0.000 0.468 86 G N 1.561 109.230 108.800 -1.884 0.000 2.428 86 G HA2 0.398 4.360 3.960 0.003 0.000 0.304 86 G HA3 0.398 4.360 3.960 0.003 0.000 0.304 86 G C -2.593 171.590 174.900 -1.195 0.000 1.303 86 G CA -0.904 43.458 45.100 -1.230 0.000 0.825 86 G HN 0.631 nan 8.290 nan 0.000 0.484 87 W N -0.808 120.334 121.300 -0.265 0.000 3.075 87 W HA 0.710 5.372 4.660 0.003 0.000 0.334 87 W C 0.070 176.640 176.519 0.086 0.000 1.243 87 W CA -0.081 57.160 57.345 -0.174 0.000 1.170 87 W CB 2.112 31.324 29.460 -0.413 0.000 1.452 87 W HN 0.843 nan 8.180 nan 0.000 0.572 88 T N -1.186 113.515 114.554 0.245 0.000 2.883 88 T HA 0.777 5.129 4.350 0.003 0.000 0.296 88 T C -1.050 173.699 174.700 0.081 0.000 1.117 88 T CA -1.110 61.074 62.100 0.140 0.000 1.006 88 T CB 2.371 71.246 68.868 0.012 0.000 1.191 88 T HN 0.343 nan 8.240 nan 0.000 0.508 89 K N 0.434 120.864 120.400 0.050 0.000 2.385 89 K HA 0.499 4.821 4.320 0.003 0.000 0.248 89 K C -1.246 175.354 176.600 0.000 0.000 0.955 89 K CA -0.905 55.384 56.287 0.004 0.000 0.816 89 K CB 1.358 33.856 32.500 -0.003 0.000 1.250 89 K HN 0.868 nan 8.250 nan 0.000 0.434 90 D N 1.976 122.371 120.400 -0.009 0.000 3.038 90 D HA -0.138 4.504 4.640 0.003 0.000 0.229 90 D C -2.380 173.920 176.300 -0.001 0.000 1.182 90 D CA 0.429 54.426 54.000 -0.005 0.000 0.852 90 D CB -0.686 40.109 40.800 -0.008 0.000 0.932 90 D HN 0.254 nan 8.370 nan 0.000 0.406 91 P HA 0.225 nan 4.420 nan 0.000 0.281 91 P C -0.326 176.976 177.300 0.003 0.000 1.249 91 P CA -0.928 62.178 63.100 0.010 0.000 0.810 91 P CB 1.070 32.784 31.700 0.023 0.000 1.008 92 L N 2.470 123.701 121.223 0.014 0.000 2.433 92 L HA 0.278 4.620 4.340 0.003 0.000 0.275 92 L C -0.435 176.459 176.870 0.040 0.000 1.128 92 L CA 1.352 56.203 54.840 0.018 0.000 0.875 92 L CB -0.597 41.461 42.059 -0.003 0.000 1.171 92 L HN 0.398 nan 8.230 nan 0.000 0.463 93 T N 4.683 119.233 114.554 -0.008 0.000 2.933 93 T HA 0.350 4.702 4.350 0.003 0.000 0.305 93 T C -1.114 173.312 174.700 -0.456 0.000 1.092 93 T CA -0.652 61.311 62.100 -0.229 0.000 1.008 93 T CB 1.662 70.276 68.868 -0.423 0.000 1.102 93 T HN 0.617 nan 8.240 nan 0.000 0.469 94 E N 2.136 121.853 120.200 -0.805 0.000 2.171 94 E HA 0.554 4.906 4.350 0.003 0.000 0.271 94 E C -1.465 174.608 176.600 -0.877 0.000 0.916 94 E CA -0.827 54.700 56.400 -1.455 0.000 0.774 94 E CB 0.980 29.632 29.700 -1.746 0.000 1.128 94 E HN 0.718 nan 8.360 nan 0.000 0.403 95 Y N 2.005 121.733 120.300 -0.953 0.000 2.536 95 Y HA 0.663 5.215 4.550 0.003 0.000 0.347 95 Y C -1.808 173.775 175.900 -0.528 0.000 1.000 95 Y CA -1.087 56.662 58.100 -0.585 0.000 1.051 95 Y CB 1.091 39.456 38.460 -0.157 0.000 1.259 95 Y HN 0.350 nan 8.280 nan 0.000 0.468 96 Y N 2.089 122.243 120.300 -0.244 0.000 2.524 96 Y HA 0.663 5.215 4.550 0.003 0.000 0.347 96 Y C -0.875 175.164 175.900 0.232 0.000 1.005 96 Y CA -1.356 56.657 58.100 -0.146 0.000 1.025 96 Y CB 2.506 40.587 38.460 -0.632 0.000 1.275 96 Y HN 0.612 nan 8.280 nan 0.000 0.460 97 I N 3.646 124.446 120.570 0.384 0.000 2.563 97 I HA 0.280 4.452 4.170 0.003 0.000 0.276 97 I C -1.254 175.050 176.117 0.313 0.000 1.074 97 I CA -0.642 60.803 61.300 0.243 0.000 1.124 97 I CB 1.063 38.984 38.000 -0.130 0.000 1.225 97 I HN 0.239 nan 8.210 nan 0.000 0.482 98 V N 4.930 125.100 119.914 0.426 0.000 2.406 98 V HA 0.179 4.301 4.120 0.003 0.000 0.272 98 V C 0.370 176.752 176.094 0.480 0.000 1.043 98 V CA -0.026 62.517 62.300 0.405 0.000 0.915 98 V CB 1.338 33.345 31.823 0.306 0.000 0.988 98 V HN 0.585 nan 8.190 nan 0.000 0.466 99 D N 2.468 123.118 120.400 0.416 0.000 2.392 99 D HA 0.154 4.796 4.640 0.003 0.000 0.206 99 D C 0.460 176.979 176.300 0.366 0.000 1.046 99 D CA 0.649 54.888 54.000 0.398 0.000 0.865 99 D CB 0.422 41.451 40.800 0.382 0.000 0.969 99 D HN 0.495 nan 8.370 nan 0.000 0.509 100 N N -0.366 118.573 118.700 0.398 0.000 2.484 100 N HA 0.346 5.088 4.740 0.003 0.000 0.269 100 N C -1.804 174.086 175.510 0.635 0.000 1.237 100 N CA -0.543 52.681 53.050 0.290 0.000 0.838 100 N CB 1.941 40.495 38.487 0.113 0.000 1.593 100 N HN -0.028 nan 8.380 nan 0.000 0.485 101 W N 0.497 122.079 121.300 0.470 0.000 3.005 101 W HA 0.761 5.423 4.660 0.004 0.000 0.343 101 W C -0.152 176.628 176.519 0.434 0.000 1.243 101 W CA -0.871 56.806 57.345 0.554 0.000 1.186 101 W CB 0.062 29.762 29.460 0.401 0.000 1.453 101 W HN 0.492 nan 8.180 nan 0.000 0.575 102 G N -0.136 109.004 108.800 0.567 0.000 3.365 102 G HA2 0.338 4.300 3.960 0.003 0.000 0.185 102 G HA3 0.338 4.300 3.960 0.003 0.000 0.185 102 G C 0.829 175.942 174.900 0.354 0.000 1.565 102 G CA 0.224 45.499 45.100 0.291 0.000 0.984 102 G HN 0.989 nan 8.290 nan 0.000 0.604 103 T N -2.889 111.839 114.554 0.288 0.000 3.077 103 T HA -0.003 4.349 4.350 0.003 0.000 0.269 103 T C 0.176 175.107 174.700 0.385 0.000 1.146 103 T CA 0.868 63.134 62.100 0.277 0.000 1.091 103 T CB -0.316 68.672 68.868 0.201 0.000 0.892 103 T HN 0.271 nan 8.240 nan 0.000 0.533 104 Y N 1.315 121.813 120.300 0.330 0.000 2.329 104 Y HA 0.550 5.102 4.550 0.003 0.000 0.328 104 Y C -0.293 175.720 175.900 0.188 0.000 0.992 104 Y CA -2.206 56.033 58.100 0.232 0.000 1.151 104 Y CB 1.389 39.951 38.460 0.171 0.000 1.150 104 Y HN -0.014 nan 8.280 nan 0.000 0.450 105 R N 7.514 127.573 120.500 -0.735 0.000 2.234 105 R HA 0.433 4.775 4.340 0.003 0.000 0.324 105 R C -2.670 172.775 176.300 -1.425 0.000 1.054 105 R CA -1.728 53.658 56.100 -1.190 0.000 0.912 105 R CB 0.638 30.357 30.300 -0.968 0.000 1.030 105 R HN 0.441 nan 8.270 nan 0.000 0.455 106 P HA -0.013 nan 4.420 nan 0.000 0.264 106 P C -0.909 175.615 177.300 -1.294 0.000 1.193 106 P CA 0.249 62.585 63.100 -1.274 0.000 0.763 106 P CB 1.238 32.111 31.700 -1.380 0.000 0.810 107 T N 0.933 114.727 114.554 -1.267 0.000 2.812 107 T HA 0.798 5.150 4.350 0.003 0.000 0.294 107 T C -0.532 173.530 174.700 -1.064 0.000 1.159 107 T CA -0.197 61.050 62.100 -1.422 0.000 1.008 107 T CB 1.412 69.746 68.868 -0.890 0.000 1.289 107 T HN 0.491 nan 8.240 nan 0.000 0.514 108 G N 0.317 108.618 108.800 -0.831 0.000 2.364 108 G HA2 0.402 4.364 3.960 0.003 0.000 0.286 108 G HA3 0.402 4.364 3.960 0.003 0.000 0.286 108 G C -0.986 173.922 174.900 0.013 0.000 1.241 108 G CA -0.392 44.535 45.100 -0.288 0.000 0.887 108 G HN 0.778 nan 8.290 nan 0.000 0.484 109 T N 3.362 117.961 114.554 0.075 0.000 2.765 109 T HA 0.404 4.756 4.350 0.003 0.000 0.284 109 T C -2.306 172.498 174.700 0.173 0.000 0.946 109 T CA 0.051 62.210 62.100 0.099 0.000 1.185 109 T CB 0.835 69.741 68.868 0.063 0.000 0.887 109 T HN 0.210 nan 8.240 nan 0.000 0.532 110 P HA 0.147 nan 4.420 nan 0.000 0.265 110 P C 0.454 177.758 177.300 0.007 0.000 1.193 110 P CA -0.040 63.110 63.100 0.083 0.000 0.765 110 P CB 0.591 32.331 31.700 0.067 0.000 0.823 111 K N 1.377 121.743 120.400 -0.057 0.000 2.529 111 K HA 0.388 4.710 4.320 0.003 0.000 0.215 111 K C 0.683 177.259 176.600 -0.041 0.000 1.286 111 K CA -0.004 56.260 56.287 -0.039 0.000 0.997 111 K CB 1.156 33.630 32.500 -0.043 0.000 1.063 111 K HN 0.714 nan 8.250 nan 0.000 0.590 112 G N 0.845 109.607 108.800 -0.063 0.000 2.343 112 G HA2 0.102 4.064 3.960 0.003 0.000 0.289 112 G HA3 0.102 4.064 3.960 0.003 0.000 0.289 112 G C -1.513 173.378 174.900 -0.016 0.000 1.295 112 G CA -0.274 44.812 45.100 -0.024 0.000 0.869 112 G HN -0.063 nan 8.290 nan 0.000 0.522 113 T N -2.037 112.550 114.554 0.055 0.000 2.916 113 T HA 0.738 5.090 4.350 0.003 0.000 0.305 113 T C -2.039 172.806 174.700 0.241 0.000 1.119 113 T CA -0.541 61.628 62.100 0.116 0.000 1.008 113 T CB 2.001 70.908 68.868 0.065 0.000 1.129 113 T HN 1.821 nan 8.240 nan 0.000 0.480 114 F N 2.003 122.003 119.950 0.083 0.000 2.574 114 F HA 0.664 5.193 4.527 0.004 0.000 0.313 114 F C -0.903 174.964 175.800 0.110 0.000 1.130 114 F CA -0.637 57.392 58.000 0.048 0.000 0.936 114 F CB 2.363 41.353 39.000 -0.017 0.000 1.219 114 F HN 0.666 nan 8.300 nan 0.000 0.445 115 T N 5.920 120.291 114.554 -0.305 0.000 2.788 115 T HA 0.665 5.017 4.350 0.003 0.000 0.296 115 T C -1.187 173.136 174.700 -0.628 0.000 1.009 115 T CA -0.455 61.456 62.100 -0.315 0.000 0.949 115 T CB 0.889 69.686 68.868 -0.118 0.000 0.946 115 T HN 0.585 nan 8.240 nan 0.000 0.453 116 V N 2.854 122.460 119.914 -0.513 0.000 3.216 116 V HA 0.379 4.501 4.120 0.003 0.000 0.302 116 V C -1.248 174.790 176.094 -0.094 0.000 1.286 116 V CA -0.799 61.225 62.300 -0.460 0.000 1.048 116 V CB 2.215 33.509 31.823 -0.881 0.000 1.081 116 V HN 0.912 nan 8.190 nan 0.000 0.442 117 D N 3.397 123.762 120.400 -0.058 0.000 2.689 117 D HA -0.177 4.465 4.640 0.003 0.000 0.237 117 D C 1.045 177.379 176.300 0.057 0.000 1.148 117 D CA 1.705 55.728 54.000 0.039 0.000 0.656 117 D CB -1.195 39.682 40.800 0.127 0.000 1.050 117 D HN 1.816 nan 8.370 nan 0.000 0.426 118 G N -1.372 107.433 108.800 0.008 0.000 2.175 118 G HA2 -0.168 3.795 3.960 0.003 0.000 0.265 118 G HA3 -0.168 3.795 3.960 0.003 0.000 0.265 118 G C 0.612 175.516 174.900 0.007 0.000 0.979 118 G CA 0.830 45.932 45.100 0.005 0.000 0.663 118 G HN 1.022 nan 8.290 nan 0.000 0.533 119 G N -2.255 106.561 108.800 0.026 0.000 2.798 119 G HA2 0.720 4.682 3.960 0.003 0.000 0.286 119 G HA3 0.720 4.682 3.960 0.003 0.000 0.286 119 G C -0.942 173.946 174.900 -0.020 0.000 1.389 119 G CA 0.305 45.393 45.100 -0.019 0.000 0.894 119 G HN 0.640 nan 8.290 nan 0.000 0.488 120 T N 0.765 115.268 114.554 -0.084 0.000 2.815 120 T HA 0.500 4.852 4.350 0.003 0.000 0.289 120 T C -1.382 173.293 174.700 -0.041 0.000 1.000 120 T CA -0.015 62.079 62.100 -0.009 0.000 0.958 120 T CB 0.608 69.475 68.868 -0.000 0.000 0.944 120 T HN 0.292 nan 8.240 nan 0.000 0.442 121 Y N 1.384 121.740 120.300 0.095 0.000 2.387 121 Y HA 0.394 4.945 4.550 0.003 0.000 0.330 121 Y C 0.694 176.671 175.900 0.129 0.000 1.133 121 Y CA -1.061 57.147 58.100 0.180 0.000 1.152 121 Y CB 0.935 39.598 38.460 0.339 0.000 1.215 121 Y HN 0.491 nan 8.280 nan 0.000 0.466 122 D N 3.323 123.841 120.400 0.195 0.000 2.198 122 D HA 0.347 4.989 4.640 0.003 0.000 0.245 122 D C -0.440 175.745 176.300 -0.193 0.000 1.079 122 D CA -0.010 53.935 54.000 -0.091 0.000 0.854 122 D CB 1.547 42.234 40.800 -0.189 0.000 1.148 122 D HN 0.390 nan 8.370 nan 0.000 0.456 123 I N 2.922 123.325 120.570 -0.279 0.000 2.336 123 I HA 0.266 4.438 4.170 0.003 0.000 0.292 123 I C -0.638 175.245 176.117 -0.390 0.000 0.991 123 I CA -0.648 60.579 61.300 -0.123 0.000 1.227 123 I CB 0.608 38.672 38.000 0.106 0.000 1.366 123 I HN 0.208 nan 8.210 nan 0.000 0.466 124 Y N 3.700 124.075 120.300 0.125 0.000 2.576 124 Y HA 0.585 5.137 4.550 0.003 0.000 0.346 124 Y C -0.230 175.741 175.900 0.119 0.000 1.018 124 Y CA -0.932 57.207 58.100 0.065 0.000 1.050 124 Y CB 1.768 40.208 38.460 -0.033 0.000 1.280 124 Y HN 0.442 nan 8.280 nan 0.000 0.474 125 E N 0.725 121.085 120.200 0.268 0.000 2.314 125 E HA 0.661 5.013 4.350 0.003 0.000 0.272 125 E C -1.595 175.125 176.600 0.201 0.000 0.884 125 E CA -0.737 55.808 56.400 0.241 0.000 0.753 125 E CB 2.060 31.834 29.700 0.123 0.000 1.213 125 E HN 0.757 nan 8.360 nan 0.000 0.432 126 T N -0.271 114.411 114.554 0.213 0.000 2.900 126 T HA 0.516 4.868 4.350 0.003 0.000 0.303 126 T C -0.574 174.150 174.700 0.039 0.000 1.142 126 T CA -0.755 61.409 62.100 0.107 0.000 1.007 126 T CB 1.742 70.681 68.868 0.119 0.000 1.156 126 T HN 0.218 nan 8.240 nan 0.000 0.490 127 T N 2.461 116.996 114.554 -0.031 0.000 2.823 127 T HA 0.625 4.977 4.350 0.003 0.000 0.279 127 T C -0.477 174.099 174.700 -0.206 0.000 0.998 127 T CA -0.976 61.057 62.100 -0.112 0.000 0.994 127 T CB 0.867 69.690 68.868 -0.074 0.000 0.960 127 T HN 0.437 nan 8.240 nan 0.000 0.448 128 R N 2.680 122.926 120.500 -0.424 0.000 2.310 128 R HA 0.441 4.783 4.340 0.003 0.000 0.324 128 R C -1.046 175.001 176.300 -0.421 0.000 0.955 128 R CA -0.767 54.996 56.100 -0.561 0.000 0.830 128 R CB 0.881 30.417 30.300 -1.274 0.000 1.154 128 R HN 0.467 nan 8.270 nan 0.000 0.458 129 I N 3.594 124.042 120.570 -0.204 0.000 2.307 129 I HA 0.153 4.325 4.170 0.003 0.000 0.289 129 I C 0.134 176.227 176.117 -0.040 0.000 1.021 129 I CA -0.380 60.861 61.300 -0.098 0.000 1.224 129 I CB 0.446 38.411 38.000 -0.059 0.000 1.376 129 I HN 0.447 nan 8.210 nan 0.000 0.470 130 N N 4.976 123.683 118.700 0.012 0.000 2.667 130 N HA -0.180 4.562 4.740 0.003 0.000 0.263 130 N C -0.507 175.052 175.510 0.082 0.000 1.038 130 N CA 0.604 53.689 53.050 0.058 0.000 0.749 130 N CB -0.580 37.927 38.487 0.034 0.000 0.892 130 N HN 0.613 nan 8.380 nan 0.000 0.546 131 Q N -0.779 119.115 119.800 0.157 0.000 2.359 131 Q HA 0.562 4.904 4.340 0.003 0.000 0.275 131 Q C -2.404 173.764 176.000 0.280 0.000 1.082 131 Q CA -1.739 54.182 55.803 0.197 0.000 0.849 131 Q CB 1.163 30.006 28.738 0.175 0.000 1.377 131 Q HN 0.032 nan 8.270 nan 0.000 0.452 132 P HA 0.025 nan 4.420 nan 0.000 0.268 132 P C -0.650 176.679 177.300 0.048 0.000 1.204 132 P CA 0.438 63.587 63.100 0.082 0.000 0.768 132 P CB 0.677 32.411 31.700 0.056 0.000 0.842 133 S N 1.663 117.221 115.700 -0.237 0.000 2.671 133 S HA 0.380 4.852 4.470 0.003 0.000 0.277 133 S C 1.103 175.160 174.600 -0.906 0.000 1.165 133 S CA -0.828 56.959 58.200 -0.689 0.000 0.822 133 S CB 0.455 63.146 63.200 -0.849 0.000 1.150 133 S HN 0.392 nan 8.310 nan 0.000 0.479 134 I N -0.458 119.189 120.570 -1.539 0.000 2.657 134 I HA 0.009 4.181 4.170 0.003 0.000 0.261 134 I C 1.611 177.252 176.117 -0.792 0.000 1.212 134 I CA 1.528 62.079 61.300 -1.248 0.000 1.453 134 I CB -0.769 36.135 38.000 -1.827 0.000 1.092 134 I HN 0.711 nan 8.210 nan 0.000 0.452 135 I N -1.306 118.852 120.570 -0.686 0.000 4.018 135 I HA 0.696 4.868 4.170 0.003 0.000 0.337 135 I C 0.772 176.720 176.117 -0.283 0.000 1.327 135 I CA 0.046 61.100 61.300 -0.410 0.000 1.100 135 I CB 0.063 37.860 38.000 -0.339 0.000 1.025 135 I HN 0.299 nan 8.210 nan 0.000 0.396 136 G N 1.763 110.385 108.800 -0.297 0.000 2.373 136 G HA2 -0.028 3.934 3.960 0.003 0.000 0.634 136 G HA3 -0.028 3.934 3.960 0.003 0.000 0.634 136 G C -0.719 174.114 174.900 -0.113 0.000 1.267 136 G CA -0.766 44.231 45.100 -0.172 0.000 1.008 136 G HN 0.077 nan 8.290 nan 0.000 0.497 137 I N 1.666 122.213 120.570 -0.038 0.000 2.752 137 I HA 0.412 4.584 4.170 0.003 0.000 0.286 137 I C 1.118 177.262 176.117 0.045 0.000 1.180 137 I CA 1.454 62.770 61.300 0.027 0.000 1.404 137 I CB -0.414 37.605 38.000 0.031 0.000 1.389 137 I HN 1.421 nan 8.210 nan 0.000 0.549 138 A N 5.710 128.613 122.820 0.138 0.000 2.588 138 A HA 0.785 5.107 4.320 0.003 0.000 0.290 138 A C -0.511 177.277 177.584 0.341 0.000 1.136 138 A CA -0.528 51.616 52.037 0.178 0.000 0.681 138 A CB 1.507 20.567 19.000 0.100 0.000 1.282 138 A HN 0.501 nan 8.150 nan 0.000 0.421 139 T N 1.271 115.993 114.554 0.279 0.000 2.797 139 T HA 0.747 5.099 4.350 0.003 0.000 0.279 139 T C -1.040 173.843 174.700 0.306 0.000 0.991 139 T CA 0.105 62.303 62.100 0.164 0.000 0.979 139 T CB 0.219 69.116 68.868 0.048 0.000 0.943 139 T HN 1.142 nan 8.240 nan 0.000 0.444 140 F N -0.245 119.714 119.950 0.015 0.000 2.741 140 F HA 0.667 5.196 4.527 0.003 0.000 0.311 140 F C -1.225 174.545 175.800 -0.051 0.000 1.149 140 F CA -1.558 56.435 58.000 -0.012 0.000 0.930 140 F CB 0.849 39.865 39.000 0.027 0.000 1.312 140 F HN 0.042 nan 8.300 nan 0.000 0.450 141 K N 1.273 121.680 120.400 0.011 0.000 2.098 141 K HA 0.440 4.762 4.320 0.003 0.000 0.261 141 K C -1.034 175.448 176.600 -0.197 0.000 0.987 141 K CA -0.558 55.666 56.287 -0.105 0.000 0.916 141 K CB 1.532 34.001 32.500 -0.052 0.000 1.039 141 K HN 0.811 nan 8.250 nan 0.000 0.455 142 Q N 1.580 121.304 119.800 -0.126 0.000 2.333 142 Q HA 0.332 4.674 4.340 0.003 0.000 0.267 142 Q C -1.123 174.852 176.000 -0.042 0.000 1.012 142 Q CA -0.794 54.915 55.803 -0.156 0.000 0.824 142 Q CB 1.434 30.241 28.738 0.116 0.000 1.290 142 Q HN 0.324 nan 8.270 nan 0.000 0.449 143 Y N 0.871 120.915 120.300 -0.426 0.000 2.341 143 Y HA 0.402 4.954 4.550 0.003 0.000 0.337 143 Y C -0.814 174.688 175.900 -0.662 0.000 1.014 143 Y CA -1.529 56.186 58.100 -0.643 0.000 1.111 143 Y CB 0.878 38.641 38.460 -1.160 0.000 1.194 143 Y HN 0.525 nan 8.280 nan 0.000 0.462 144 W N 0.776 122.001 121.300 -0.124 0.000 2.739 144 W HA 0.646 5.308 4.660 0.003 0.000 0.331 144 W C -0.566 176.127 176.519 0.290 0.000 1.049 144 W CA -0.565 56.853 57.345 0.122 0.000 1.234 144 W CB 2.123 31.669 29.460 0.144 0.000 1.404 144 W HN 0.215 nan 8.180 nan 0.000 0.477 145 S N 2.067 118.187 115.700 0.700 0.000 2.707 145 S HA 0.640 5.112 4.470 0.003 0.000 0.312 145 S C -1.097 173.916 174.600 0.688 0.000 1.116 145 S CA -0.609 58.019 58.200 0.714 0.000 1.078 145 S CB 0.913 64.499 63.200 0.644 0.000 0.997 145 S HN 0.199 nan 8.310 nan 0.000 0.477 146 V N 4.495 124.772 119.914 0.606 0.000 2.444 146 V HA 0.461 4.583 4.120 0.003 0.000 0.294 146 V C 0.413 176.647 176.094 0.232 0.000 1.022 146 V CA -0.938 61.593 62.300 0.386 0.000 0.850 146 V CB 1.456 33.349 31.823 0.117 0.000 0.992 146 V HN 0.738 nan 8.190 nan 0.000 0.426 147 R N 2.510 123.039 120.500 0.047 0.000 2.623 147 R HA 0.103 4.445 4.340 0.003 0.000 0.271 147 R C 1.164 177.477 176.300 0.021 0.000 1.043 147 R CA 0.141 55.995 56.100 -0.410 0.000 1.083 147 R CB 0.582 30.665 30.300 -0.362 0.000 0.974 147 R HN 0.751 nan 8.270 nan 0.000 0.436 148 Q N 0.530 120.315 119.800 -0.025 0.000 2.297 148 Q HA -0.048 4.294 4.340 0.003 0.000 0.204 148 Q C 0.156 176.288 176.000 0.219 0.000 0.962 148 Q CA 1.180 57.047 55.803 0.106 0.000 0.879 148 Q CB 0.346 29.111 28.738 0.046 0.000 0.947 148 Q HN 0.658 nan 8.270 nan 0.000 0.462 149 T N -1.730 112.914 114.554 0.150 0.000 2.861 149 T HA 0.463 4.815 4.350 0.003 0.000 0.287 149 T C -0.633 174.103 174.700 0.061 0.000 1.003 149 T CA -1.102 61.060 62.100 0.103 0.000 0.977 149 T CB 2.249 71.135 68.868 0.031 0.000 0.996 149 T HN -0.128 nan 8.240 nan 0.000 0.448 150 K N 1.909 122.251 120.400 -0.096 0.000 2.258 150 K HA 0.566 4.888 4.320 0.003 0.000 0.264 150 K C 0.428 177.007 176.600 -0.036 0.000 1.007 150 K CA -0.658 55.524 56.287 -0.175 0.000 0.941 150 K CB 0.605 32.857 32.500 -0.414 0.000 0.966 150 K HN 0.852 nan 8.250 nan 0.000 0.480 151 R N -1.381 119.140 120.500 0.034 0.000 2.716 151 R HA 0.286 4.628 4.340 0.003 0.000 0.271 151 R C -0.658 175.718 176.300 0.126 0.000 1.028 151 R CA -0.879 55.258 56.100 0.062 0.000 0.883 151 R CB 1.009 31.348 30.300 0.064 0.000 1.250 151 R HN 0.616 nan 8.270 nan 0.000 0.465 152 T N -2.282 112.329 114.554 0.095 0.000 3.288 152 T HA 0.310 4.662 4.350 0.003 0.000 0.293 152 T C -0.277 174.430 174.700 0.011 0.000 1.008 152 T CA 0.194 62.389 62.100 0.157 0.000 0.929 152 T CB -0.282 68.671 68.868 0.142 0.000 1.152 152 T HN 0.847 nan 8.240 nan 0.000 0.517 153 S N -1.163 114.372 115.700 -0.276 0.000 2.578 153 S HA 0.825 5.297 4.470 0.003 0.000 0.272 153 S C -0.283 173.925 174.600 -0.655 0.000 1.145 153 S CA -0.208 57.575 58.200 -0.696 0.000 0.835 153 S CB 1.373 64.391 63.200 -0.304 0.000 1.104 153 S HN 1.571 nan 8.310 nan 0.000 0.458 154 G N 0.382 108.753 108.800 -0.714 0.000 2.357 154 G HA2 0.387 4.349 3.960 0.003 0.000 0.289 154 G HA3 0.387 4.349 3.960 0.003 0.000 0.289 154 G C -1.152 173.661 174.900 -0.145 0.000 1.302 154 G CA -0.218 44.706 45.100 -0.293 0.000 0.936 154 G HN 1.142 nan 8.290 nan 0.000 0.513 155 T N 0.092 114.663 114.554 0.028 0.000 2.794 155 T HA 0.599 4.951 4.350 0.003 0.000 0.280 155 T C -0.305 174.502 174.700 0.178 0.000 0.987 155 T CA -0.339 61.826 62.100 0.109 0.000 0.993 155 T CB 1.714 70.619 68.868 0.062 0.000 0.939 155 T HN 0.836 nan 8.240 nan 0.000 0.449 156 V N 3.386 123.422 119.914 0.203 0.000 2.350 156 V HA 0.255 4.377 4.120 0.003 0.000 0.285 156 V C 0.304 176.445 176.094 0.078 0.000 1.014 156 V CA -0.719 61.681 62.300 0.168 0.000 0.831 156 V CB 1.595 33.513 31.823 0.158 0.000 1.000 156 V HN 0.982 nan 8.190 nan 0.000 0.433 157 S N 4.194 119.931 115.700 0.062 0.000 4.139 157 S HA 0.073 4.545 4.470 0.003 0.000 0.215 157 S C 1.522 176.081 174.600 -0.069 0.000 1.390 157 S CA -0.388 57.806 58.200 -0.012 0.000 0.885 157 S CB 0.450 63.627 63.200 -0.038 0.000 1.560 157 S HN 0.564 nan 8.310 nan 0.000 0.449 158 V N 2.226 122.029 119.914 -0.185 0.000 2.278 158 V HA -0.251 3.871 4.120 0.003 0.000 0.251 158 V C 2.388 177.895 176.094 -0.978 0.000 1.062 158 V CA 2.237 64.218 62.300 -0.533 0.000 1.038 158 V CB -0.907 30.624 31.823 -0.488 0.000 0.646 158 V HN 0.679 nan 8.190 nan 0.000 0.447 159 S N -0.986 114.324 115.700 -0.651 0.000 2.402 159 S HA -0.157 4.315 4.470 0.003 0.000 0.229 159 S C 1.952 176.293 174.600 -0.431 0.000 1.021 159 S CA 1.081 58.938 58.200 -0.572 0.000 0.974 159 S CB -0.292 62.778 63.200 -0.216 0.000 0.800 159 S HN 0.619 nan 8.310 nan 0.000 0.484 160 E N 0.917 120.933 120.200 -0.306 0.000 2.106 160 E HA -0.106 4.246 4.350 0.003 0.000 0.192 160 E C 1.816 178.147 176.600 -0.448 0.000 0.984 160 E CA 0.926 57.191 56.400 -0.225 0.000 0.806 160 E CB -0.451 29.226 29.700 -0.039 0.000 0.750 160 E HN 0.633 nan 8.360 nan 0.000 0.458 161 H N -0.429 118.306 119.070 -0.558 0.000 2.326 161 H HA -0.085 4.472 4.556 0.003 0.000 0.301 161 H C 2.042 176.611 175.328 -1.265 0.000 1.081 161 H CA 1.058 56.524 56.048 -0.971 0.000 1.334 161 H CB -0.172 28.932 29.762 -1.097 0.000 1.385 161 H HN 0.136 nan 8.280 nan 0.000 0.504 162 F N 1.652 121.018 119.950 -0.974 0.000 2.069 162 F HA -0.171 4.359 4.527 0.004 0.000 0.298 162 F C 2.488 178.011 175.800 -0.461 0.000 1.113 162 F CA 0.994 58.548 58.000 -0.742 0.000 1.214 162 F CB -0.810 37.652 39.000 -0.898 0.000 0.978 162 F HN 0.057 nan 8.300 nan 0.000 0.474 163 K N -0.100 120.158 120.400 -0.236 0.000 2.103 163 K HA -0.203 4.119 4.320 0.003 0.000 0.207 163 K C 1.982 178.444 176.600 -0.231 0.000 1.048 163 K CA 1.499 57.701 56.287 -0.142 0.000 0.930 163 K CB -0.176 32.248 32.500 -0.128 0.000 0.716 163 K HN 0.029 nan 8.250 nan 0.000 0.444 164 K N -0.246 119.867 120.400 -0.478 0.000 2.103 164 K HA -0.088 4.234 4.320 0.003 0.000 0.204 164 K C 1.645 178.109 176.600 -0.225 0.000 1.052 164 K CA 0.932 56.893 56.287 -0.544 0.000 0.945 164 K CB -0.165 31.589 32.500 -1.243 0.000 0.722 164 K HN 0.213 nan 8.250 nan 0.000 0.443 165 W N 1.779 122.917 121.300 -0.269 0.000 2.363 165 W HA -0.065 4.598 4.660 0.004 0.000 0.296 165 W C 1.623 177.991 176.519 -0.251 0.000 1.212 165 W CA 0.801 57.985 57.345 -0.269 0.000 1.260 165 W CB -0.764 28.526 29.460 -0.282 0.000 1.131 165 W HN 0.278 nan 8.180 nan 0.000 0.530 166 E N 0.289 120.521 120.200 0.053 0.000 2.047 166 E HA -0.169 4.183 4.350 0.003 0.000 0.191 166 E C 2.198 178.785 176.600 -0.022 0.000 0.987 166 E CA 1.989 58.397 56.400 0.013 0.000 0.799 166 E CB -0.596 29.132 29.700 0.047 0.000 0.752 166 E HN 0.120 nan 8.360 nan 0.000 0.449 167 S N 0.693 116.366 115.700 -0.046 0.000 2.493 167 S HA -0.098 4.374 4.470 0.003 0.000 0.243 167 S C 1.605 176.176 174.600 -0.048 0.000 0.991 167 S CA 0.718 58.887 58.200 -0.052 0.000 0.957 167 S CB -0.173 62.980 63.200 -0.079 0.000 0.756 167 S HN 0.169 nan 8.310 nan 0.000 0.521 168 L N 0.947 122.140 121.223 -0.050 0.000 2.791 168 L HA 0.383 4.725 4.340 0.003 0.000 0.239 168 L C 1.502 178.337 176.870 -0.057 0.000 1.203 168 L CA 0.153 54.964 54.840 -0.048 0.000 1.002 168 L CB -0.234 41.798 42.059 -0.044 0.000 1.295 168 L HN 0.549 nan 8.230 nan 0.000 0.504 169 G N 0.677 109.448 108.800 -0.049 0.000 2.143 169 G HA2 -0.320 3.642 3.960 0.003 0.000 0.248 169 G HA3 -0.320 3.642 3.960 0.003 0.000 0.248 169 G C 0.188 175.047 174.900 -0.069 0.000 0.991 169 G CA 0.068 45.142 45.100 -0.043 0.000 0.689 169 G HN 0.357 nan 8.290 nan 0.000 0.522 170 M N 2.140 121.658 119.600 -0.137 0.000 2.268 170 M HA 0.300 4.782 4.480 0.003 0.000 0.340 170 M C -2.170 174.056 176.300 -0.124 0.000 1.099 170 M CA -1.784 53.330 55.300 -0.309 0.000 1.053 170 M CB 1.629 33.733 32.600 -0.826 0.000 1.284 170 M HN -0.001 nan 8.290 nan 0.000 0.410 171 P HA 0.133 nan 4.420 nan 0.000 0.271 171 P C -0.951 176.473 177.300 0.207 0.000 1.218 171 P CA 0.087 63.254 63.100 0.111 0.000 0.780 171 P CB 0.926 32.673 31.700 0.080 0.000 0.901 172 M N 1.477 121.149 119.600 0.119 0.000 2.436 172 M HA 0.435 4.917 4.480 0.003 0.000 0.331 172 M C 0.872 177.175 176.300 0.004 0.000 1.135 172 M CA -0.367 54.967 55.300 0.056 0.000 0.987 172 M CB 2.105 34.685 32.600 -0.034 0.000 1.687 172 M HN 0.464 nan 8.290 nan 0.000 0.445 173 G N 1.923 110.711 108.800 -0.019 0.000 2.695 173 G HA2 0.438 4.400 3.960 0.003 0.000 0.213 173 G HA3 0.438 4.400 3.960 0.003 0.000 0.213 173 G C -0.621 174.259 174.900 -0.034 0.000 1.406 173 G CA -0.608 44.481 45.100 -0.019 0.000 1.049 173 G HN 0.594 nan 8.290 nan 0.000 0.573 174 K N 0.612 121.002 120.400 -0.017 0.000 2.350 174 K HA 0.218 4.540 4.320 0.003 0.000 0.279 174 K C 0.177 176.790 176.600 0.021 0.000 1.027 174 K CA -0.242 56.033 56.287 -0.019 0.000 0.969 174 K CB 0.778 33.275 32.500 -0.005 0.000 0.954 174 K HN 0.127 nan 8.250 nan 0.000 0.474 175 M N 3.419 123.007 119.600 -0.021 0.000 2.246 175 M HA -0.035 4.447 4.480 0.003 0.000 0.350 175 M C 0.650 177.104 176.300 0.257 0.000 1.406 175 M CA 0.596 55.930 55.300 0.057 0.000 1.089 175 M CB -0.273 32.190 32.600 -0.229 0.000 1.782 175 M HN 0.688 nan 8.290 nan 0.000 0.457 176 Y N 1.798 122.249 120.300 0.251 0.000 2.558 176 Y HA 0.277 4.830 4.550 0.004 0.000 0.273 176 Y C 0.478 176.548 175.900 0.283 0.000 1.100 176 Y CA 0.556 58.785 58.100 0.215 0.000 1.276 176 Y CB 0.877 39.394 38.460 0.094 0.000 1.196 176 Y HN 0.750 nan 8.280 nan 0.000 0.527 177 E N -0.674 119.817 120.200 0.486 0.000 2.392 177 E HA 0.332 4.684 4.350 0.003 0.000 0.281 177 E C -1.797 175.053 176.600 0.416 0.000 1.088 177 E CA -0.575 55.976 56.400 0.252 0.000 0.850 177 E CB 1.554 31.335 29.700 0.135 0.000 1.267 177 E HN -0.044 nan 8.360 nan 0.000 0.438 178 T N 1.021 115.734 114.554 0.265 0.000 3.293 178 T HA 0.730 5.082 4.350 0.003 0.000 0.320 178 T C -1.559 173.246 174.700 0.174 0.000 0.995 178 T CA -0.163 62.147 62.100 0.350 0.000 1.041 178 T CB 1.205 70.381 68.868 0.514 0.000 1.058 178 T HN 0.677 nan 8.240 nan 0.000 0.453 179 A N 3.177 126.090 122.820 0.156 0.000 2.566 179 A HA 0.721 5.043 4.320 0.003 0.000 0.297 179 A C -1.130 176.551 177.584 0.161 0.000 1.059 179 A CA -0.750 51.382 52.037 0.158 0.000 0.691 179 A CB 1.281 20.360 19.000 0.132 0.000 1.282 179 A HN 0.728 nan 8.150 nan 0.000 0.401 180 L N 2.284 123.616 121.223 0.180 0.000 2.534 180 L HA 0.437 4.779 4.340 0.003 0.000 0.271 180 L C -0.534 176.472 176.870 0.226 0.000 1.178 180 L CA 1.400 56.323 54.840 0.139 0.000 0.907 180 L CB -0.052 42.099 42.059 0.153 0.000 1.164 180 L HN 0.810 nan 8.230 nan 0.000 0.482 181 T N 4.403 119.058 114.554 0.169 0.000 2.900 181 T HA 0.536 4.888 4.350 0.003 0.000 0.295 181 T C -0.597 174.219 174.700 0.193 0.000 1.044 181 T CA -0.482 61.731 62.100 0.188 0.000 0.995 181 T CB 2.315 71.228 68.868 0.074 0.000 1.072 181 T HN 0.330 nan 8.240 nan 0.000 0.473 182 V N 2.422 122.497 119.914 0.268 0.000 2.448 182 V HA 0.580 4.702 4.120 0.003 0.000 0.295 182 V C -0.131 176.047 176.094 0.141 0.000 1.025 182 V CA -0.648 61.812 62.300 0.266 0.000 0.859 182 V CB 1.530 33.612 31.823 0.432 0.000 0.988 182 V HN 0.925 nan 8.190 nan 0.000 0.431 183 E N 3.168 123.425 120.200 0.094 0.000 2.288 183 E HA 0.784 5.136 4.350 0.003 0.000 0.268 183 E C -0.479 176.021 176.600 -0.166 0.000 0.885 183 E CA -0.602 55.761 56.400 -0.063 0.000 0.767 183 E CB 2.371 32.114 29.700 0.072 0.000 1.220 183 E HN 0.798 nan 8.360 nan 0.000 0.427 184 G N 1.953 110.572 108.800 -0.301 0.000 2.620 184 G HA2 0.428 4.390 3.960 0.003 0.000 0.301 184 G HA3 0.428 4.390 3.960 0.003 0.000 0.301 184 G C -2.222 172.658 174.900 -0.033 0.000 1.347 184 G CA -0.592 44.379 45.100 -0.215 0.000 0.971 184 G HN 0.427 nan 8.290 nan 0.000 0.488 185 Y N 1.075 121.348 120.300 -0.045 0.000 2.402 185 Y HA 0.375 4.927 4.550 0.003 0.000 0.325 185 Y C 0.778 176.705 175.900 0.045 0.000 1.009 185 Y CA -0.650 57.445 58.100 -0.008 0.000 1.278 185 Y CB 0.935 39.378 38.460 -0.028 0.000 1.105 185 Y HN 0.793 nan 8.280 nan 0.000 0.476 186 Q N 2.419 121.921 119.800 -0.495 0.000 2.461 186 Q HA -0.222 4.120 4.340 0.003 0.000 0.273 186 Q C -0.262 175.662 176.000 -0.127 0.000 1.163 186 Q CA 1.302 56.863 55.803 -0.404 0.000 0.929 186 Q CB -1.425 26.881 28.738 -0.720 0.000 1.334 186 Q HN 0.717 nan 8.270 nan 0.000 0.499 187 S N -0.436 115.309 115.700 0.076 0.000 2.718 187 S HA 0.686 5.158 4.470 0.003 0.000 0.300 187 S C -0.128 174.612 174.600 0.234 0.000 1.117 187 S CA -0.987 57.327 58.200 0.190 0.000 1.002 187 S CB 1.635 65.035 63.200 0.333 0.000 1.092 187 S HN 0.238 nan 8.310 nan 0.000 0.542 188 N N 0.579 119.298 118.700 0.032 0.000 2.617 188 N HA 0.500 5.242 4.740 0.003 0.000 0.263 188 N C -0.292 174.940 175.510 -0.463 0.000 1.074 188 N CA -0.412 52.509 53.050 -0.215 0.000 0.841 188 N CB 1.522 39.924 38.487 -0.143 0.000 1.221 188 N HN 0.892 nan 8.380 nan 0.000 0.529 189 G N 0.030 108.155 108.800 -1.126 0.000 3.058 189 G HA2 0.759 4.721 3.960 0.003 0.000 0.282 189 G HA3 0.759 4.721 3.960 0.003 0.000 0.282 189 G C -1.144 172.743 174.900 -1.687 0.000 1.248 189 G CA -0.488 43.939 45.100 -1.123 0.000 0.822 189 G HN 0.435 nan 8.290 nan 0.000 0.579 190 S N -2.432 112.579 115.700 -1.148 0.000 2.615 190 S HA 0.866 5.338 4.470 0.003 0.000 0.268 190 S C -0.914 173.664 174.600 -0.037 0.000 1.146 190 S CA 0.047 57.861 58.200 -0.643 0.000 0.818 190 S CB 1.287 64.250 63.200 -0.394 0.000 1.111 190 S HN 2.486 nan 8.310 nan 0.000 0.465 191 A N 0.612 123.517 122.820 0.141 0.000 2.605 191 A HA 0.797 5.119 4.320 0.003 0.000 0.294 191 A C -1.530 176.094 177.584 0.066 0.000 1.062 191 A CA -0.650 51.527 52.037 0.233 0.000 0.682 191 A CB 1.258 20.542 19.000 0.474 0.000 1.278 191 A HN 0.986 nan 8.150 nan 0.000 0.410 192 N N 1.425 120.133 118.700 0.014 0.000 2.576 192 N HA 0.454 5.196 4.740 0.003 0.000 0.269 192 N C -1.537 173.895 175.510 -0.130 0.000 1.058 192 N CA -0.310 52.695 53.050 -0.075 0.000 0.860 192 N CB 1.369 39.832 38.487 -0.040 0.000 1.249 192 N HN 0.338 nan 8.380 nan 0.000 0.525 193 V N 3.680 123.397 119.914 -0.328 0.000 2.322 193 V HA 0.072 4.194 4.120 0.003 0.000 0.258 193 V C 1.655 177.618 176.094 -0.218 0.000 1.074 193 V CA -0.139 61.959 62.300 -0.337 0.000 0.909 193 V CB 0.237 31.609 31.823 -0.752 0.000 1.090 193 V HN 0.810 nan 8.190 nan 0.000 0.486 194 T N 1.153 115.648 114.554 -0.098 0.000 3.023 194 T HA 0.288 4.640 4.350 0.003 0.000 0.266 194 T C 0.652 175.328 174.700 -0.040 0.000 1.093 194 T CA 0.676 62.740 62.100 -0.061 0.000 1.129 194 T CB 0.313 69.160 68.868 -0.035 0.000 0.899 194 T HN 0.782 nan 8.240 nan 0.000 0.491 195 A N 1.072 123.878 122.820 -0.023 0.000 2.427 195 A HA 0.725 5.047 4.320 0.003 0.000 0.298 195 A C -1.071 176.541 177.584 0.046 0.000 1.036 195 A CA -0.882 51.157 52.037 0.003 0.000 0.701 195 A CB 1.356 20.361 19.000 0.010 0.000 1.250 195 A HN 0.244 nan 8.150 nan 0.000 0.412 196 N N 1.428 120.146 118.700 0.030 0.000 2.875 196 N HA 0.374 5.116 4.740 0.003 0.000 0.253 196 N C -2.246 173.304 175.510 0.067 0.000 1.296 196 N CA -0.102 52.998 53.050 0.082 0.000 0.816 196 N CB 1.421 39.941 38.487 0.055 0.000 1.504 196 N HN 0.377 nan 8.380 nan 0.000 0.582 197 V N 3.082 123.108 119.914 0.187 0.000 2.444 197 V HA 0.525 4.648 4.120 0.003 0.000 0.294 197 V C -0.677 175.598 176.094 0.302 0.000 1.022 197 V CA -0.816 61.656 62.300 0.286 0.000 0.850 197 V CB 1.387 33.331 31.823 0.201 0.000 0.992 197 V HN 0.581 nan 8.190 nan 0.000 0.426 198 L N 6.367 127.820 121.223 0.383 0.000 2.287 198 L HA 0.800 5.142 4.340 0.003 0.000 0.287 198 L C 0.253 177.204 176.870 0.135 0.000 1.022 198 L CA 0.168 55.146 54.840 0.230 0.000 0.814 198 L CB 1.378 43.565 42.059 0.214 0.000 1.217 198 L HN 0.835 nan 8.230 nan 0.000 0.420 199 T N 3.286 117.911 114.554 0.118 0.000 2.855 199 T HA 0.756 5.109 4.350 0.003 0.000 0.281 199 T C -0.096 174.657 174.700 0.089 0.000 1.007 199 T CA -0.566 61.587 62.100 0.088 0.000 1.009 199 T CB 1.328 70.242 68.868 0.078 0.000 0.983 199 T HN 0.498 nan 8.240 nan 0.000 0.455 200 I N 1.938 122.556 120.570 0.081 0.000 2.439 200 I HA 0.525 4.697 4.170 0.003 0.000 0.285 200 I C 1.053 177.207 176.117 0.061 0.000 1.021 200 I CA -0.707 60.649 61.300 0.092 0.000 1.091 200 I CB 1.475 39.553 38.000 0.129 0.000 1.242 200 I HN 1.117 nan 8.210 nan 0.000 0.439 201 G N 4.206 113.035 108.800 0.049 0.000 2.249 201 G HA2 -0.165 3.797 3.960 0.003 0.000 0.273 201 G HA3 -0.165 3.797 3.960 0.003 0.000 0.273 201 G C 1.015 175.935 174.900 0.034 0.000 1.036 201 G CA 0.538 45.660 45.100 0.035 0.000 0.824 201 G HN 1.478 nan 8.290 nan 0.000 0.504 202 G N -1.520 107.303 108.800 0.039 0.000 2.212 202 G HA2 -0.278 3.684 3.960 0.003 0.000 0.266 202 G HA3 -0.278 3.684 3.960 0.003 0.000 0.266 202 G C 0.474 175.399 174.900 0.042 0.000 0.978 202 G CA 1.080 46.203 45.100 0.038 0.000 0.632 202 G HN 1.102 nan 8.290 nan 0.000 0.537 203 K N 1.465 121.891 120.400 0.042 0.000 2.248 203 K HA 0.476 4.798 4.320 0.003 0.000 0.281 203 K C -2.531 174.096 176.600 0.045 0.000 1.054 203 K CA -2.211 54.100 56.287 0.040 0.000 0.903 203 K CB 1.406 33.926 32.500 0.033 0.000 1.077 203 K HN 0.124 nan 8.250 nan 0.000 0.474 204 P HA 0.068 nan 4.420 nan 0.000 0.271 204 P C 0.138 177.450 177.300 0.019 0.000 1.218 204 P CA -0.593 62.546 63.100 0.065 0.000 0.780 204 P CB 0.451 32.206 31.700 0.092 0.000 0.901 205 L N 0.000 121.195 121.223 -0.046 0.000 2.949 205 L HA 0.000 4.342 4.340 0.003 0.000 0.249 205 L CA 0.000 54.717 54.840 -0.204 0.000 0.813 205 L CB 0.000 41.657 42.059 -0.670 0.000 0.961 205 L HN 0.000 nan 8.230 nan 0.000 0.502