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 3ks7_1_D DATA FIRST_RESID 24 DATA SEQUENCE KNLPAKGDLH IPVFENVNVR FSPDTYPDNY NEADGTGVYH LVNGRIILKK DATA SEQUENCE ITLPEYKRNV SVSLKVTLAS NGDRWDKSGS CFVLPKSSAI NLLTIARDGX DATA SEQUENCE KFPSVDSLKL EKXVGIVPGK DYLPTVELXR FXTPFGIGHY SNNNDSLSSK DATA SEQUENCE RRPVYIPKWE SNVTWQQDIT DLYPLLEGEA YVGIYIDTWT SEGYLVNADI DATA SEQUENCE DVKESRLACD VLPKRHVEPL XNTVYYXGQS YPDIFARRDV STDFTVPKGA DATA SEQUENCE KNIRLKYIVT GHGGHSGGDE FVQKRNIISV DGKEVLNFIP WRDDcASFRR DATA SEQUENCE FNPATGVWLI KRLASYIGEK GYTEKEVEEP LASSDLSRSN WcPGSDVVPE DATA SEQUENCE EAVIGTLAPG KHTFTVSIPE AQAVDGNKLN HWLVSAYLVW EE 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 24 K HA 0.000 nan 4.320 nan 0.000 0.191 24 K C 0.000 176.605 176.600 0.008 0.000 0.988 24 K CA 0.000 56.291 56.287 0.007 0.000 0.838 24 K CB 0.000 32.504 32.500 0.007 0.000 1.064 25 N N 1.471 120.175 118.700 0.007 0.000 2.411 25 N HA 0.171 4.911 4.740 0.000 0.000 0.282 25 N C -0.235 175.281 175.510 0.011 0.000 1.322 25 N CA -0.130 52.925 53.050 0.009 0.000 0.943 25 N CB -0.507 37.985 38.487 0.008 0.000 1.266 25 N HN 0.526 nan 8.380 nan 0.000 0.486 26 L N 5.032 126.263 121.223 0.013 0.000 2.462 26 L HA 0.219 4.559 4.340 0.000 0.000 0.272 26 L C -1.557 175.325 176.870 0.020 0.000 1.166 26 L CA -1.701 53.150 54.840 0.018 0.000 0.880 26 L CB 0.160 42.232 42.059 0.022 0.000 1.142 26 L HN 0.507 nan 8.230 nan 0.000 0.473 27 P HA 0.074 nan 4.420 nan 0.000 0.271 27 P C -0.904 176.413 177.300 0.027 0.000 1.218 27 P CA -0.447 62.662 63.100 0.015 0.000 0.780 27 P CB 0.922 32.624 31.700 0.004 0.000 0.901 28 A N 3.304 126.140 122.820 0.027 0.000 2.279 28 A HA 0.203 4.523 4.320 0.000 0.000 0.306 28 A C 1.028 178.631 177.584 0.032 0.000 1.300 28 A CA -0.462 51.603 52.037 0.046 0.000 0.925 28 A CB -0.182 18.842 19.000 0.041 0.000 1.152 28 A HN 0.440 nan 8.150 nan 0.000 0.544 29 K N 2.257 122.680 120.400 0.038 0.000 2.444 29 K HA 0.296 4.616 4.320 0.000 0.000 0.193 29 K C 0.952 177.567 176.600 0.024 0.000 1.024 29 K CA 0.584 56.839 56.287 -0.053 0.000 1.077 29 K CB 0.047 32.364 32.500 -0.305 0.000 0.833 29 K HN 1.265 nan 8.250 nan 0.000 0.517 30 G N 1.977 110.850 108.800 0.121 0.000 2.795 30 G HA2 -0.190 3.770 3.960 0.000 0.000 0.664 30 G HA3 -0.190 3.770 3.960 0.000 0.000 0.664 30 G C -1.265 173.750 174.900 0.191 0.000 1.381 30 G CA -0.881 44.291 45.100 0.120 0.000 0.853 30 G HN 0.159 nan 8.290 nan 0.000 0.545 31 D N -0.589 119.884 120.400 0.122 0.000 2.302 31 D HA 0.545 5.185 4.640 0.000 0.000 0.248 31 D C 0.221 176.599 176.300 0.129 0.000 1.094 31 D CA 0.102 54.171 54.000 0.115 0.000 0.897 31 D CB 1.748 42.588 40.800 0.067 0.000 1.200 31 D HN 0.500 nan 8.370 nan 0.000 0.429 32 L N 2.225 123.535 121.223 0.145 0.000 2.362 32 L HA 0.328 4.668 4.340 0.000 0.000 0.275 32 L C -1.235 175.715 176.870 0.133 0.000 0.998 32 L CA -0.675 54.246 54.840 0.136 0.000 0.820 32 L CB 1.710 43.870 42.059 0.167 0.000 1.270 32 L HN 0.383 nan 8.230 nan 0.000 0.415 33 H N 5.005 124.086 119.070 0.019 0.000 2.638 33 H HA 0.581 5.138 4.556 0.000 0.000 0.317 33 H C -1.248 174.071 175.328 -0.014 0.000 1.006 33 H CA -0.462 55.587 56.048 0.001 0.000 1.222 33 H CB 0.775 30.537 29.762 -0.000 0.000 1.419 33 H HN 0.550 nan 8.280 nan 0.000 0.489 34 I N 8.228 128.558 120.570 -0.399 0.000 2.337 34 I HA 0.262 4.432 4.170 0.000 0.000 0.285 34 I C -2.267 173.567 176.117 -0.473 0.000 1.041 34 I CA -2.160 58.934 61.300 -0.344 0.000 1.199 34 I CB 1.663 39.532 38.000 -0.219 0.000 1.370 34 I HN 0.527 nan 8.210 nan 0.000 0.470 35 P HA 0.095 nan 4.420 nan 0.000 0.260 35 P C 0.976 178.126 177.300 -0.249 0.000 1.651 35 P CA -0.045 62.889 63.100 -0.277 0.000 1.139 35 P CB 0.978 32.613 31.700 -0.108 0.000 1.756 36 V N 2.826 122.534 119.914 -0.345 0.000 2.295 36 V HA -0.136 3.984 4.120 0.000 0.000 0.246 36 V C 0.750 176.390 176.094 -0.757 0.000 1.049 36 V CA 1.864 63.803 62.300 -0.601 0.000 1.024 36 V CB -0.874 30.500 31.823 -0.750 0.000 0.648 36 V HN 0.283 nan 8.190 nan 0.000 0.447 37 F N -0.735 119.179 119.950 -0.060 0.000 2.557 37 F HA 0.546 5.074 4.527 0.000 0.000 0.316 37 F C -0.185 175.603 175.800 -0.019 0.000 1.141 37 F CA -1.404 56.572 58.000 -0.039 0.000 0.922 37 F CB 1.366 40.342 39.000 -0.041 0.000 1.194 37 F HN -0.048 nan 8.300 nan 0.000 0.443 38 E N 2.800 123.108 120.200 0.180 0.000 2.145 38 E HA 0.287 4.637 4.350 0.000 0.000 0.270 38 E C -0.634 176.031 176.600 0.108 0.000 0.906 38 E CA -0.796 55.673 56.400 0.116 0.000 0.761 38 E CB 0.997 30.745 29.700 0.079 0.000 1.116 38 E HN 0.505 nan 8.360 nan 0.000 0.408 39 N N 1.032 119.785 118.700 0.088 0.000 2.699 39 N HA -0.160 4.580 4.740 0.000 0.000 0.256 39 N C -0.869 174.688 175.510 0.077 0.000 0.993 39 N CA 0.551 53.644 53.050 0.072 0.000 0.759 39 N CB -1.030 37.494 38.487 0.061 0.000 0.906 39 N HN 0.171 nan 8.380 nan 0.000 0.541 40 V N 0.709 120.663 119.914 0.065 0.000 2.481 40 V HA 0.205 4.325 4.120 0.000 0.000 0.286 40 V C 0.935 177.056 176.094 0.045 0.000 1.042 40 V CA -0.776 61.549 62.300 0.042 0.000 0.928 40 V CB 1.912 33.678 31.823 -0.094 0.000 0.986 40 V HN 0.318 nan 8.190 nan 0.000 0.462 41 N N 2.891 121.654 118.700 0.106 0.000 2.420 41 N HA 0.391 5.131 4.740 0.000 0.000 0.249 41 N C -0.962 174.630 175.510 0.137 0.000 1.033 41 N CA -0.458 52.666 53.050 0.124 0.000 0.944 41 N CB 1.149 39.717 38.487 0.134 0.000 1.113 41 N HN 0.479 nan 8.380 nan 0.000 0.502 42 V N 4.949 124.934 119.914 0.118 0.000 2.406 42 V HA 0.457 4.577 4.120 0.000 0.000 0.272 42 V C 0.328 176.532 176.094 0.184 0.000 1.043 42 V CA -0.227 62.139 62.300 0.110 0.000 0.915 42 V CB 0.511 32.370 31.823 0.059 0.000 0.988 42 V HN 0.771 nan 8.190 nan 0.000 0.466 43 R N 3.975 124.584 120.500 0.182 0.000 2.728 43 R HA 0.494 4.835 4.340 0.000 0.000 0.274 43 R C -1.896 174.554 176.300 0.250 0.000 1.030 43 R CA -0.853 55.371 56.100 0.206 0.000 0.876 43 R CB 1.582 31.990 30.300 0.181 0.000 1.259 43 R HN 0.403 nan 8.270 nan 0.000 0.468 44 F N 1.427 121.446 119.950 0.116 0.000 2.332 44 F HA 0.516 5.043 4.527 0.000 0.000 0.368 44 F C -0.772 175.131 175.800 0.171 0.000 1.110 44 F CA -0.418 57.669 58.000 0.145 0.000 1.087 44 F CB 1.519 40.632 39.000 0.188 0.000 1.235 44 F HN 0.571 nan 8.300 nan 0.000 0.470 45 S N 8.051 123.561 115.700 -0.316 0.000 2.356 45 S HA 0.372 4.843 4.470 0.000 0.000 0.171 45 S C -2.254 172.159 174.600 -0.312 0.000 1.399 45 S CA -1.045 56.987 58.200 -0.280 0.000 1.225 45 S CB 0.670 63.810 63.200 -0.100 0.000 1.271 45 S HN 0.402 nan 8.310 nan 0.000 0.427 46 P HA -0.094 nan 4.420 nan 0.000 0.218 46 P C 1.126 178.328 177.300 -0.163 0.000 1.148 46 P CA 1.037 63.987 63.100 -0.250 0.000 0.822 46 P CB 0.130 31.696 31.700 -0.223 0.000 0.784 47 D N -0.975 119.320 120.400 -0.175 0.000 2.116 47 D HA -0.157 4.483 4.640 0.000 0.000 0.193 47 D C 1.521 177.690 176.300 -0.219 0.000 0.998 47 D CA 2.004 55.912 54.000 -0.153 0.000 0.836 47 D CB -0.611 40.109 40.800 -0.134 0.000 0.951 47 D HN 0.048 nan 8.370 nan 0.000 0.449 48 T N -1.699 112.645 114.554 -0.349 0.000 2.937 48 T HA -0.024 4.326 4.350 0.000 0.000 0.260 48 T C -0.115 174.144 174.700 -0.735 0.000 1.051 48 T CA 0.686 62.412 62.100 -0.623 0.000 1.141 48 T CB -0.097 68.207 68.868 -0.940 0.000 0.879 48 T HN 0.126 nan 8.240 nan 0.000 0.459 49 Y N 1.356 121.581 120.300 -0.124 0.000 2.863 49 Y HA 0.336 4.886 4.550 0.000 0.000 0.348 49 Y C -2.012 173.846 175.900 -0.071 0.000 1.028 49 Y CA -3.490 54.554 58.100 -0.094 0.000 1.213 49 Y CB 1.012 39.430 38.460 -0.070 0.000 1.120 49 Y HN 0.025 nan 8.280 nan 0.000 0.598 50 P HA -0.099 nan 4.420 nan 0.000 0.218 50 P C -0.154 177.183 177.300 0.061 0.000 1.149 50 P CA 1.475 64.590 63.100 0.024 0.000 0.817 50 P CB 0.808 32.514 31.700 0.010 0.000 0.785 51 D N -1.643 118.807 120.400 0.084 0.000 2.506 51 D HA 0.070 4.710 4.640 0.000 0.000 0.254 51 D C 1.011 177.377 176.300 0.111 0.000 1.089 51 D CA -0.670 53.388 54.000 0.096 0.000 1.050 51 D CB 0.170 41.031 40.800 0.100 0.000 1.221 51 D HN -0.220 nan 8.370 nan 0.000 0.589 52 N N -0.662 118.107 118.700 0.115 0.000 2.142 52 N HA -0.168 4.573 4.740 0.000 0.000 0.186 52 N C -0.174 175.416 175.510 0.132 0.000 1.023 52 N CA 1.089 54.206 53.050 0.112 0.000 0.852 52 N CB -0.090 38.447 38.487 0.083 0.000 0.998 52 N HN 0.436 nan 8.380 nan 0.000 0.424 53 Y N 0.967 121.280 120.300 0.022 0.000 2.341 53 Y HA 0.478 5.029 4.550 0.000 0.000 0.337 53 Y C -1.124 174.822 175.900 0.077 0.000 1.014 53 Y CA -0.989 57.124 58.100 0.022 0.000 1.111 53 Y CB 0.733 39.180 38.460 -0.021 0.000 1.194 53 Y HN -0.010 nan 8.280 nan 0.000 0.462 54 N N 4.907 123.240 118.700 -0.612 0.000 2.310 54 N HA 0.101 4.841 4.740 0.000 0.000 0.292 54 N C -1.485 173.671 175.510 -0.590 0.000 1.049 54 N CA -0.888 51.906 53.050 -0.427 0.000 0.849 54 N CB 2.057 40.519 38.487 -0.041 0.000 1.532 54 N HN 0.671 nan 8.380 nan 0.000 0.479 55 E N 1.418 121.394 120.200 -0.372 0.000 2.467 55 E HA 0.176 4.526 4.350 0.000 0.000 0.264 55 E C -0.304 176.245 176.600 -0.086 0.000 1.020 55 E CA -0.113 56.213 56.400 -0.123 0.000 0.945 55 E CB 0.549 30.270 29.700 0.035 0.000 0.942 55 E HN 0.601 nan 8.360 nan 0.000 0.449 56 A N 3.950 126.641 122.820 -0.215 0.000 2.462 56 A HA 0.223 4.543 4.320 0.000 0.000 0.243 56 A C -0.076 177.418 177.584 -0.151 0.000 1.076 56 A CA -0.013 51.776 52.037 -0.413 0.000 0.773 56 A CB -0.112 18.310 19.000 -0.963 0.000 1.010 56 A HN 0.774 nan 8.150 nan 0.000 0.493 57 D N 1.145 121.510 120.400 -0.058 0.000 2.356 57 D HA 0.310 4.950 4.640 0.000 0.000 0.258 57 D C 1.363 177.647 176.300 -0.027 0.000 1.279 57 D CA 0.201 54.199 54.000 -0.003 0.000 1.016 57 D CB -0.199 40.641 40.800 0.066 0.000 1.107 57 D HN 0.382 nan 8.370 nan 0.000 0.544 58 G N -1.961 106.836 108.800 -0.004 0.000 2.498 58 G HA2 -0.190 3.770 3.960 0.000 0.000 0.219 58 G HA3 -0.190 3.770 3.960 0.000 0.000 0.219 58 G C 1.282 176.178 174.900 -0.007 0.000 1.119 58 G CA 1.299 46.395 45.100 -0.007 0.000 0.766 58 G HN 0.701 nan 8.290 nan 0.000 0.552 59 T N -3.581 110.975 114.554 0.003 0.000 3.060 59 T HA 0.397 4.747 4.350 0.000 0.000 0.249 59 T C 1.762 176.452 174.700 -0.017 0.000 1.079 59 T CA 0.898 63.002 62.100 0.007 0.000 1.013 59 T CB 0.274 69.167 68.868 0.041 0.000 0.975 59 T HN 1.248 nan 8.240 nan 0.000 0.518 60 G N 0.738 109.501 108.800 -0.062 0.000 2.132 60 G HA2 -0.195 3.766 3.960 0.000 0.000 0.234 60 G HA3 -0.195 3.766 3.960 0.000 0.000 0.234 60 G C -0.068 174.737 174.900 -0.158 0.000 0.989 60 G CA -0.120 44.900 45.100 -0.132 0.000 0.676 60 G HN 0.699 nan 8.290 nan 0.000 0.522 61 V N 1.349 121.213 119.914 -0.083 0.000 2.364 61 V HA 0.488 4.608 4.120 0.000 0.000 0.272 61 V C 0.329 176.350 176.094 -0.121 0.000 1.036 61 V CA -0.891 61.397 62.300 -0.020 0.000 0.880 61 V CB 0.402 32.247 31.823 0.036 0.000 0.991 61 V HN 0.252 nan 8.190 nan 0.000 0.460 62 Y N 3.728 124.017 120.300 -0.019 0.000 2.319 62 Y HA 0.365 4.915 4.550 0.000 0.000 0.328 62 Y C 0.939 176.684 175.900 -0.258 0.000 1.133 62 Y CA -0.219 57.841 58.100 -0.067 0.000 1.265 62 Y CB 0.595 39.041 38.460 -0.022 0.000 1.218 62 Y HN 0.549 nan 8.280 nan 0.000 0.508 63 H N 5.134 124.119 119.070 -0.141 0.000 2.595 63 H HA 0.385 4.942 4.556 0.000 0.000 0.313 63 H C -0.633 174.544 175.328 -0.252 0.000 1.023 63 H CA -0.421 55.396 56.048 -0.386 0.000 1.218 63 H CB 0.932 30.009 29.762 -1.143 0.000 1.403 63 H HN 0.522 nan 8.280 nan 0.000 0.477 64 L N 1.605 122.798 121.223 -0.049 0.000 2.331 64 L HA 0.242 4.582 4.340 0.000 0.000 0.268 64 L C 0.806 177.704 176.870 0.045 0.000 1.015 64 L CA -1.265 53.583 54.840 0.013 0.000 0.807 64 L CB 1.576 43.653 42.059 0.031 0.000 1.293 64 L HN 0.372 nan 8.230 nan 0.000 0.451 65 V N 0.839 120.800 119.914 0.079 0.000 5.578 65 V HA -0.333 3.787 4.120 0.000 0.000 0.275 65 V C 0.571 176.778 176.094 0.189 0.000 0.642 65 V CA 1.393 63.771 62.300 0.131 0.000 0.613 65 V CB -2.467 29.424 31.823 0.113 0.000 0.301 65 V HN 1.042 nan 8.190 nan 0.000 0.782 66 N N -1.661 117.136 118.700 0.162 0.000 2.741 66 N HA -0.170 4.570 4.740 0.000 0.000 0.251 66 N C 1.082 176.702 175.510 0.184 0.000 1.112 66 N CA 1.169 54.316 53.050 0.162 0.000 0.750 66 N CB -1.106 37.443 38.487 0.103 0.000 1.119 66 N HN 1.788 nan 8.380 nan 0.000 0.561 67 G N -0.965 107.882 108.800 0.078 0.000 2.201 67 G HA2 -0.313 3.647 3.960 0.000 0.000 0.212 67 G HA3 -0.313 3.647 3.960 0.000 0.000 0.212 67 G C 0.742 175.692 174.900 0.084 0.000 0.994 67 G CA 0.295 45.412 45.100 0.027 0.000 0.644 67 G HN 0.409 nan 8.290 nan 0.000 0.508 68 R N -0.266 120.308 120.500 0.122 0.000 2.235 68 R HA 0.347 4.687 4.340 0.000 0.000 0.213 68 R C 0.800 177.207 176.300 0.178 0.000 1.059 68 R CA 0.853 57.020 56.100 0.111 0.000 0.997 68 R CB 0.110 30.459 30.300 0.081 0.000 0.884 68 R HN 0.475 nan 8.270 nan 0.000 0.462 69 I N 1.520 122.171 120.570 0.135 0.000 2.498 69 I HA 0.323 4.493 4.170 0.000 0.000 0.290 69 I C -0.448 175.654 176.117 -0.025 0.000 1.032 69 I CA -1.175 60.221 61.300 0.160 0.000 1.073 69 I CB 2.226 40.347 38.000 0.201 0.000 1.251 69 I HN -0.054 nan 8.210 nan 0.000 0.426 70 I N 4.022 124.521 120.570 -0.119 0.000 2.474 70 I HA 0.735 4.905 4.170 0.000 0.000 0.294 70 I C -1.475 174.593 176.117 -0.082 0.000 1.005 70 I CA -0.866 60.234 61.300 -0.333 0.000 1.113 70 I CB 2.130 39.676 38.000 -0.757 0.000 1.289 70 I HN 0.396 nan 8.210 nan 0.000 0.436 71 L N 5.231 126.511 121.223 0.095 0.000 2.401 71 L HA 0.664 5.004 4.340 0.000 0.000 0.266 71 L C -0.976 176.154 176.870 0.433 0.000 0.991 71 L CA -0.273 54.737 54.840 0.283 0.000 0.818 71 L CB 1.980 44.172 42.059 0.221 0.000 1.321 71 L HN 0.819 nan 8.230 nan 0.000 0.413 72 K N 2.984 123.594 120.400 0.350 0.000 2.498 72 K HA 0.432 4.752 4.320 0.000 0.000 0.254 72 K C -1.442 175.245 176.600 0.146 0.000 0.933 72 K CA -0.749 55.674 56.287 0.227 0.000 0.806 72 K CB 1.704 34.179 32.500 -0.042 0.000 1.301 72 K HN 0.521 nan 8.250 nan 0.000 0.432 73 K N 5.784 126.253 120.400 0.114 0.000 2.258 73 K HA 0.306 4.626 4.320 0.000 0.000 0.284 73 K C -0.407 176.069 176.600 -0.207 0.000 1.051 73 K CA -0.495 55.668 56.287 -0.208 0.000 0.923 73 K CB 0.317 32.690 32.500 -0.212 0.000 1.046 73 K HN 0.651 nan 8.250 nan 0.000 0.474 74 I N -0.175 120.238 120.570 -0.261 0.000 3.108 74 I HA 0.563 4.733 4.170 0.000 0.000 0.312 74 I C -1.065 174.931 176.117 -0.203 0.000 1.095 74 I CA -0.693 60.483 61.300 -0.208 0.000 1.000 74 I CB 2.644 40.522 38.000 -0.204 0.000 1.229 74 I HN 0.328 nan 8.210 nan 0.000 0.454 75 T N 4.263 118.724 114.554 -0.155 0.000 3.011 75 T HA 0.552 4.902 4.350 0.000 0.000 0.303 75 T C -0.797 173.841 174.700 -0.102 0.000 0.997 75 T CA -0.322 61.696 62.100 -0.136 0.000 1.007 75 T CB 1.503 70.301 68.868 -0.117 0.000 1.017 75 T HN 0.349 nan 8.240 nan 0.000 0.443 76 L N 4.957 126.120 121.223 -0.101 0.000 2.307 76 L HA 0.557 4.897 4.340 0.000 0.000 0.282 76 L C -2.090 174.752 176.870 -0.047 0.000 1.051 76 L CA -2.088 52.735 54.840 -0.029 0.000 0.804 76 L CB 0.610 42.664 42.059 -0.008 0.000 1.197 76 L HN 0.374 nan 8.230 nan 0.000 0.431 77 P HA 0.038 nan 4.420 nan 0.000 0.270 77 P C -0.714 176.525 177.300 -0.102 0.000 1.223 77 P CA -0.369 62.618 63.100 -0.189 0.000 0.785 77 P CB 0.388 31.833 31.700 -0.424 0.000 0.923 78 E N 1.075 121.232 120.200 -0.072 0.000 1.999 78 E HA 0.035 4.385 4.350 0.000 0.000 0.296 78 E C -0.504 176.139 176.600 0.071 0.000 1.187 78 E CA -0.302 56.126 56.400 0.047 0.000 1.229 78 E CB -0.879 28.830 29.700 0.016 0.000 1.131 78 E HN 0.286 nan 8.360 nan 0.000 0.478 79 Y N 1.607 121.994 120.300 0.145 0.000 2.811 79 Y HA -0.139 4.411 4.550 0.000 0.000 0.334 79 Y C 1.464 177.372 175.900 0.015 0.000 1.247 79 Y CA 0.514 58.650 58.100 0.060 0.000 1.526 79 Y CB 0.606 39.075 38.460 0.015 0.000 1.284 79 Y HN 0.286 nan 8.280 nan 0.000 0.586 80 K N 2.491 122.987 120.400 0.160 0.000 2.287 80 K HA 0.140 4.460 4.320 0.000 0.000 0.199 80 K C 0.498 177.136 176.600 0.064 0.000 1.061 80 K CA 0.508 56.846 56.287 0.085 0.000 0.976 80 K CB 0.174 32.705 32.500 0.052 0.000 0.898 80 K HN 0.622 nan 8.250 nan 0.000 0.492 81 R N 1.819 122.374 120.500 0.092 0.000 2.560 81 R HA 0.106 4.446 4.340 0.000 0.000 0.270 81 R C 0.338 176.613 176.300 -0.041 0.000 1.074 81 R CA -0.570 55.551 56.100 0.034 0.000 1.140 81 R CB 0.270 30.602 30.300 0.052 0.000 1.073 81 R HN -0.015 nan 8.270 nan 0.000 0.527 82 N N 0.526 119.178 118.700 -0.079 0.000 2.416 82 N HA 0.118 4.858 4.740 0.000 0.000 0.246 82 N C -0.998 174.382 175.510 -0.217 0.000 1.260 82 N CA -0.104 52.856 53.050 -0.149 0.000 0.897 82 N CB 0.782 39.208 38.487 -0.102 0.000 1.110 82 N HN 0.366 nan 8.380 nan 0.000 0.439 83 V N -1.069 118.664 119.914 -0.301 0.000 3.114 83 V HA 0.800 4.920 4.120 0.000 0.000 0.308 83 V C -0.475 175.480 176.094 -0.231 0.000 1.168 83 V CA -0.939 61.160 62.300 -0.335 0.000 1.015 83 V CB 1.296 32.752 31.823 -0.612 0.000 1.050 83 V HN 0.778 nan 8.190 nan 0.000 0.433 84 S N 1.198 116.798 115.700 -0.166 0.000 2.578 84 S HA 0.937 5.407 4.470 0.000 0.000 0.301 84 S C -0.760 173.793 174.600 -0.078 0.000 1.091 84 S CA -0.689 57.452 58.200 -0.099 0.000 1.032 84 S CB 1.687 64.851 63.200 -0.060 0.000 1.064 84 S HN 1.518 nan 8.310 nan 0.000 0.508 85 V N 2.202 122.095 119.914 -0.035 0.000 2.638 85 V HA 0.767 4.887 4.120 0.000 0.000 0.306 85 V C -0.253 175.844 176.094 0.005 0.000 1.052 85 V CA -0.642 61.653 62.300 -0.009 0.000 0.885 85 V CB 1.658 33.495 31.823 0.023 0.000 0.999 85 V HN 1.155 nan 8.190 nan 0.000 0.424 86 S N 4.380 120.085 115.700 0.009 0.000 2.542 86 S HA 0.887 5.358 4.470 0.000 0.000 0.293 86 S C -1.143 173.466 174.600 0.015 0.000 1.089 86 S CA -0.770 57.442 58.200 0.019 0.000 0.961 86 S CB 2.209 65.425 63.200 0.027 0.000 1.062 86 S HN 0.747 nan 8.310 nan 0.000 0.483 87 L N 1.429 122.667 121.223 0.026 0.000 2.341 87 L HA 0.695 5.035 4.340 0.000 0.000 0.278 87 L C -0.670 176.230 176.870 0.050 0.000 1.005 87 L CA -0.343 54.511 54.840 0.023 0.000 0.818 87 L CB 1.493 43.566 42.059 0.024 0.000 1.259 87 L HN 0.918 nan 8.230 nan 0.000 0.418 88 K N 4.328 124.755 120.400 0.044 0.000 2.450 88 K HA 0.685 5.005 4.320 0.000 0.000 0.257 88 K C -1.890 174.743 176.600 0.056 0.000 0.953 88 K CA -0.615 55.708 56.287 0.060 0.000 0.844 88 K CB 1.649 34.179 32.500 0.050 0.000 1.103 88 K HN 0.532 nan 8.250 nan 0.000 0.429 89 V N 3.337 123.301 119.914 0.083 0.000 2.487 89 V HA 0.383 4.503 4.120 0.000 0.000 0.298 89 V C -0.496 175.575 176.094 -0.038 0.000 1.028 89 V CA -0.638 61.696 62.300 0.057 0.000 0.860 89 V CB 1.950 33.827 31.823 0.090 0.000 0.991 89 V HN 0.808 nan 8.190 nan 0.000 0.427 90 T N 6.411 120.917 114.554 -0.081 0.000 2.829 90 T HA 0.762 5.112 4.350 0.000 0.000 0.280 90 T C -0.725 173.878 174.700 -0.161 0.000 0.999 90 T CA -0.350 61.650 62.100 -0.167 0.000 0.983 90 T CB 1.592 70.408 68.868 -0.086 0.000 0.968 90 T HN 0.554 nan 8.240 nan 0.000 0.446 91 L N 2.026 123.104 121.223 -0.242 0.000 2.434 91 L HA 0.885 5.225 4.340 0.000 0.000 0.260 91 L C -1.581 175.265 176.870 -0.040 0.000 0.983 91 L CA -0.612 54.150 54.840 -0.130 0.000 0.820 91 L CB 1.603 43.551 42.059 -0.184 0.000 1.361 91 L HN 0.819 nan 8.230 nan 0.000 0.410 92 A N 2.033 124.906 122.820 0.088 0.000 2.556 92 A HA 0.678 4.998 4.320 0.000 0.000 0.294 92 A C -1.083 176.646 177.584 0.242 0.000 1.091 92 A CA -0.389 51.732 52.037 0.139 0.000 0.704 92 A CB 1.940 20.993 19.000 0.088 0.000 1.300 92 A HN 0.641 nan 8.150 nan 0.000 0.406 93 S N -0.051 115.775 115.700 0.210 0.000 2.548 93 S HA 0.190 4.660 4.470 0.000 0.000 0.277 93 S C 0.596 175.189 174.600 -0.012 0.000 1.315 93 S CA -0.128 58.089 58.200 0.028 0.000 1.050 93 S CB 0.153 63.375 63.200 0.037 0.000 0.918 93 S HN 0.756 nan 8.310 nan 0.000 0.497 94 N N 2.695 121.315 118.700 -0.134 0.000 2.251 94 N HA 0.297 5.037 4.740 0.000 0.000 0.217 94 N C 0.804 176.118 175.510 -0.327 0.000 1.124 94 N CA 0.719 53.721 53.050 -0.081 0.000 0.843 94 N CB 0.189 38.658 38.487 -0.030 0.000 1.024 94 N HN 0.841 nan 8.380 nan 0.000 0.501 95 G N -1.002 107.436 108.800 -0.604 0.000 3.211 95 G HA2 -0.187 3.773 3.960 0.000 0.000 0.202 95 G HA3 -0.187 3.773 3.960 0.000 0.000 0.202 95 G C -0.472 174.241 174.900 -0.311 0.000 1.035 95 G CA -0.350 44.175 45.100 -0.959 0.000 0.846 95 G HN 0.393 nan 8.290 nan 0.000 0.464 96 D N 1.631 121.848 120.400 -0.306 0.000 2.450 96 D HA 0.481 5.121 4.640 0.000 0.000 0.247 96 D C 1.643 177.883 176.300 -0.100 0.000 1.162 96 D CA 0.791 54.675 54.000 -0.193 0.000 0.879 96 D CB 1.136 41.695 40.800 -0.402 0.000 1.163 96 D HN 0.549 nan 8.370 nan 0.000 0.472 97 R N 3.563 123.990 120.500 -0.122 0.000 2.297 97 R HA 0.035 4.375 4.340 0.000 0.000 0.197 97 R C 0.526 176.669 176.300 -0.263 0.000 0.943 97 R CA 0.242 56.129 56.100 -0.355 0.000 1.038 97 R CB -0.620 29.268 30.300 -0.686 0.000 0.957 97 R HN 0.522 nan 8.270 nan 0.000 0.484 98 W N 1.143 122.514 121.300 0.117 0.000 2.359 98 W HA 0.333 4.993 4.660 0.000 0.000 0.344 98 W C -0.206 176.277 176.519 -0.059 0.000 1.170 98 W CA -0.942 56.462 57.345 0.098 0.000 1.296 98 W CB 1.151 30.690 29.460 0.131 0.000 1.197 98 W HN 0.308 nan 8.180 nan 0.000 0.618 99 D N 1.726 122.094 120.400 -0.054 0.000 2.500 99 D HA 0.129 4.769 4.640 0.000 0.000 0.219 99 D C -0.377 175.893 176.300 -0.050 0.000 1.137 99 D CA -0.358 53.499 54.000 -0.238 0.000 0.946 99 D CB 0.168 40.586 40.800 -0.637 0.000 1.022 99 D HN -0.088 nan 8.370 nan 0.000 0.518 100 K N 0.674 121.056 120.400 -0.031 0.000 2.095 100 K HA 0.381 4.701 4.320 0.000 0.000 0.252 100 K C 0.186 176.565 176.600 -0.368 0.000 0.977 100 K CA -0.830 55.370 56.287 -0.145 0.000 0.900 100 K CB 1.601 34.060 32.500 -0.068 0.000 1.060 100 K HN 0.200 nan 8.250 nan 0.000 0.449 101 S N 0.171 115.582 115.700 -0.481 0.000 2.548 101 S HA 0.494 4.964 4.470 0.000 0.000 0.277 101 S C 0.286 174.383 174.600 -0.839 0.000 1.315 101 S CA -0.545 57.251 58.200 -0.674 0.000 1.050 101 S CB 1.023 63.816 63.200 -0.678 0.000 0.918 101 S HN 0.665 nan 8.310 nan 0.000 0.497 102 G N 0.493 108.627 108.800 -1.109 0.000 2.533 102 G HA2 0.622 4.582 3.960 0.000 0.000 0.304 102 G HA3 0.622 4.582 3.960 0.000 0.000 0.304 102 G C -1.265 172.887 174.900 -1.246 0.000 1.263 102 G CA -0.627 43.552 45.100 -1.534 0.000 0.964 102 G HN 0.627 nan 8.290 nan 0.000 0.479 103 S N -0.653 114.661 115.700 -0.643 0.000 2.706 103 S HA 0.349 4.819 4.470 0.000 0.000 0.270 103 S C -0.948 173.827 174.600 0.293 0.000 1.163 103 S CA -0.604 57.543 58.200 -0.089 0.000 1.042 103 S CB 0.489 63.766 63.200 0.129 0.000 1.079 103 S HN 1.044 nan 8.310 nan 0.000 0.474 104 C N 7.775 127.247 119.300 0.287 0.000 2.325 104 C HA 0.875 5.335 4.460 0.000 0.000 0.347 104 C C -0.302 174.801 174.990 0.187 0.000 1.263 104 C CA -0.526 58.631 59.018 0.231 0.000 1.806 104 C CB -2.082 25.786 27.740 0.213 0.000 2.405 104 C HN 0.712 nan 8.230 nan 0.000 0.537 105 F N 4.581 124.587 119.950 0.093 0.000 2.664 105 F HA 0.857 5.384 4.527 0.000 0.000 0.329 105 F C -0.891 174.893 175.800 -0.026 0.000 1.090 105 F CA -1.368 56.639 58.000 0.013 0.000 0.978 105 F CB 1.109 40.089 39.000 -0.034 0.000 1.378 105 F HN 0.393 nan 8.300 nan 0.000 0.495 106 V N 2.670 122.699 119.914 0.191 0.000 2.760 106 V HA 0.517 4.637 4.120 0.000 0.000 0.309 106 V C -1.082 175.090 176.094 0.130 0.000 1.077 106 V CA -1.015 61.332 62.300 0.079 0.000 0.910 106 V CB 2.093 33.881 31.823 -0.059 0.000 1.008 106 V HN 0.826 nan 8.190 nan 0.000 0.424 107 L N 8.816 130.120 121.223 0.135 0.000 2.319 107 L HA 0.433 4.773 4.340 0.000 0.000 0.280 107 L C -1.857 175.003 176.870 -0.016 0.000 1.099 107 L CA -1.526 53.351 54.840 0.061 0.000 0.828 107 L CB 1.097 43.215 42.059 0.099 0.000 1.150 107 L HN 0.523 nan 8.230 nan 0.000 0.442 108 P HA 0.082 nan 4.420 nan 0.000 0.271 108 P C -0.083 177.165 177.300 -0.087 0.000 1.244 108 P CA -0.417 62.610 63.100 -0.121 0.000 0.793 108 P CB 1.223 32.822 31.700 -0.168 0.000 0.984 109 K N 0.149 120.487 120.400 -0.103 0.000 2.017 109 K HA 0.056 4.377 4.320 0.000 0.000 0.207 109 K C 1.310 177.885 176.600 -0.042 0.000 1.035 109 K CA 1.278 57.523 56.287 -0.070 0.000 0.947 109 K CB -0.954 31.494 32.500 -0.086 0.000 0.749 109 K HN 0.341 nan 8.250 nan 0.000 0.443 110 S N 1.582 117.258 115.700 -0.040 0.000 3.456 110 S HA 0.084 4.554 4.470 0.000 0.000 0.229 110 S C 0.051 174.643 174.600 -0.014 0.000 1.416 110 S CA -0.125 58.069 58.200 -0.010 0.000 1.197 110 S CB -0.195 63.015 63.200 0.016 0.000 1.201 110 S HN 0.108 nan 8.310 nan 0.000 0.479 111 S N 0.932 116.620 115.700 -0.021 0.000 2.620 111 S HA 0.543 5.013 4.470 0.000 0.000 0.244 111 S C 0.847 175.453 174.600 0.010 0.000 1.192 111 S CA -0.496 57.696 58.200 -0.013 0.000 1.148 111 S CB 0.516 63.672 63.200 -0.074 0.000 1.106 111 S HN 0.452 nan 8.310 nan 0.000 0.474 112 A N 4.803 127.638 122.820 0.024 0.000 1.972 112 A HA 0.207 4.527 4.320 0.000 0.000 0.219 112 A C 0.731 178.318 177.584 0.004 0.000 1.169 112 A CA 0.912 52.954 52.037 0.010 0.000 0.635 112 A CB -0.415 18.591 19.000 0.010 0.000 0.810 112 A HN 0.778 nan 8.150 nan 0.000 0.446 113 I N 1.273 121.876 120.570 0.056 0.000 2.342 113 I HA 0.313 4.483 4.170 0.000 0.000 0.291 113 I C -0.291 175.901 176.117 0.125 0.000 1.010 113 I CA -0.447 60.889 61.300 0.060 0.000 1.308 113 I CB 0.866 38.937 38.000 0.117 0.000 1.400 113 I HN 0.571 nan 8.210 nan 0.000 0.488 114 N N 4.948 123.641 118.700 -0.012 0.000 3.106 114 N HA 0.310 5.050 4.740 0.000 0.000 0.253 114 N C 0.087 175.497 175.510 -0.167 0.000 1.506 114 N CA -0.966 52.076 53.050 -0.013 0.000 0.876 114 N CB 0.733 39.194 38.487 -0.043 0.000 1.452 114 N HN 0.327 nan 8.380 nan 0.000 0.542 115 L N -0.705 120.407 121.223 -0.185 0.000 2.081 115 L HA -0.137 4.203 4.340 0.000 0.000 0.212 115 L C 1.932 178.657 176.870 -0.241 0.000 1.080 115 L CA 1.321 56.011 54.840 -0.251 0.000 0.754 115 L CB -0.549 41.324 42.059 -0.309 0.000 0.893 115 L HN 0.564 nan 8.230 nan 0.000 0.433 116 L N 0.022 121.089 121.223 -0.260 0.000 2.044 116 L HA -0.144 4.197 4.340 0.000 0.000 0.205 116 L C 2.756 179.433 176.870 -0.323 0.000 1.075 116 L CA 2.402 57.045 54.840 -0.327 0.000 0.747 116 L CB -0.733 41.006 42.059 -0.533 0.000 0.903 116 L HN 0.390 nan 8.230 nan 0.000 0.435 117 T N -3.088 111.294 114.554 -0.286 0.000 2.995 117 T HA -0.078 4.272 4.350 0.000 0.000 0.269 117 T C 1.979 176.530 174.700 -0.248 0.000 1.091 117 T CA 1.343 63.291 62.100 -0.254 0.000 1.128 117 T CB -0.665 68.091 68.868 -0.186 0.000 0.891 117 T HN 0.354 nan 8.240 nan 0.000 0.492 118 I N 1.654 122.059 120.570 -0.275 0.000 2.193 118 I HA -0.025 4.145 4.170 0.000 0.000 0.240 118 I C 3.205 179.187 176.117 -0.226 0.000 1.084 118 I CA 1.135 62.256 61.300 -0.298 0.000 1.365 118 I CB -0.607 37.118 38.000 -0.457 0.000 1.064 118 I HN 0.325 nan 8.210 nan 0.000 0.410 119 A N 0.596 123.297 122.820 -0.197 0.000 1.877 119 A HA -0.240 4.081 4.320 0.000 0.000 0.216 119 A C 2.459 179.949 177.584 -0.157 0.000 1.186 119 A CA 1.898 53.875 52.037 -0.101 0.000 0.620 119 A CB -0.562 18.435 19.000 -0.005 0.000 0.822 119 A HN 0.338 nan 8.150 nan 0.000 0.443 120 R N -1.023 119.258 120.500 -0.365 0.000 2.064 120 R HA -0.043 4.297 4.340 0.000 0.000 0.221 120 R C 0.428 176.495 176.300 -0.388 0.000 1.136 120 R CA 1.296 56.996 56.100 -0.667 0.000 0.980 120 R CB 0.006 29.701 30.300 -1.010 0.000 0.876 120 R HN 0.386 nan 8.270 nan 0.000 0.437 121 D N -0.105 120.119 120.400 -0.293 0.000 2.340 121 D HA 0.188 4.828 4.640 0.000 0.000 0.217 121 D C 0.621 176.830 176.300 -0.151 0.000 1.081 121 D CA 0.785 54.664 54.000 -0.201 0.000 0.842 121 D CB 0.676 41.370 40.800 -0.178 0.000 0.934 121 D HN 0.479 nan 8.370 nan 0.000 0.511 125 F N 3.122 122.939 119.950 -0.222 0.000 2.572 125 F HA 0.256 4.783 4.527 0.000 0.000 0.370 125 F C -1.003 174.655 175.800 -0.238 0.000 1.103 125 F CA -1.232 56.550 58.000 -0.363 0.000 1.286 125 F CB -0.058 38.713 39.000 -0.382 0.000 1.105 125 F HN 0.341 nan 8.300 nan 0.000 0.583 126 P HA 0.121 nan 4.420 nan 0.000 0.267 126 P C -0.459 176.843 177.300 0.003 0.000 1.200 126 P CA -0.253 62.850 63.100 0.006 0.000 0.772 126 P CB 0.234 31.959 31.700 0.041 0.000 0.855 127 S N 1.407 117.111 115.700 0.007 0.000 2.572 127 S HA 0.418 4.889 4.470 0.000 0.000 0.279 127 S C 0.480 175.081 174.600 0.002 0.000 1.341 127 S CA -0.352 57.849 58.200 0.002 0.000 1.043 127 S CB -0.059 63.143 63.200 0.002 0.000 0.887 127 S HN 0.432 nan 8.310 nan 0.000 0.516 128 V N -0.211 119.699 119.914 -0.006 0.000 2.919 128 V HA 0.650 4.770 4.120 0.000 0.000 0.316 128 V C -0.323 175.770 176.094 -0.002 0.000 1.077 128 V CA -1.207 61.091 62.300 -0.003 0.000 0.977 128 V CB 1.759 33.572 31.823 -0.017 0.000 1.039 128 V HN 0.726 nan 8.190 nan 0.000 0.441 129 D N 2.145 122.547 120.400 0.004 0.000 2.348 129 D HA 0.127 4.767 4.640 0.000 0.000 0.259 129 D C 1.489 177.786 176.300 -0.005 0.000 1.296 129 D CA 0.821 54.822 54.000 0.002 0.000 0.931 129 D CB 1.345 42.150 40.800 0.008 0.000 1.067 129 D HN 0.877 nan 8.370 nan 0.000 0.503 130 S N 3.260 118.956 115.700 -0.008 0.000 2.469 130 S HA -0.150 4.320 4.470 0.000 0.000 0.238 130 S C 2.046 176.639 174.600 -0.012 0.000 0.998 130 S CA 0.356 58.549 58.200 -0.013 0.000 0.957 130 S CB -0.202 62.991 63.200 -0.012 0.000 0.764 130 S HN 0.575 nan 8.310 nan 0.000 0.514 131 L N 0.354 121.573 121.223 -0.008 0.000 2.217 131 L HA 0.017 4.357 4.340 0.000 0.000 0.211 131 L C 2.713 179.578 176.870 -0.009 0.000 1.107 131 L CA 0.961 55.797 54.840 -0.007 0.000 0.783 131 L CB -0.196 41.861 42.059 -0.003 0.000 0.919 131 L HN 0.255 nan 8.230 nan 0.000 0.442 132 K N -0.933 119.462 120.400 -0.009 0.000 2.335 132 K HA 0.297 4.617 4.320 0.000 0.000 0.195 132 K C 1.335 177.921 176.600 -0.024 0.000 1.058 132 K CA 0.273 56.554 56.287 -0.010 0.000 0.988 132 K CB 0.561 33.062 32.500 0.003 0.000 0.880 132 K HN 0.242 nan 8.250 nan 0.000 0.513 133 L N -0.438 120.769 121.223 -0.027 0.000 3.217 133 L HA 0.287 4.627 4.340 0.000 0.000 0.288 133 L C 0.313 177.153 176.870 -0.050 0.000 1.202 133 L CA -0.006 54.807 54.840 -0.044 0.000 1.027 133 L CB 0.218 42.258 42.059 -0.032 0.000 1.427 133 L HN 0.172 nan 8.230 nan 0.000 0.600 134 E N 0.447 120.624 120.200 -0.038 0.000 3.213 134 E HA -0.364 3.986 4.350 0.000 0.000 0.374 134 E C 0.560 177.138 176.600 -0.036 0.000 1.500 134 E CA 2.000 58.380 56.400 -0.034 0.000 1.497 134 E CB -0.854 28.823 29.700 -0.038 0.000 1.692 134 E HN 0.312 nan 8.360 nan 0.000 0.494 138 G N 2.001 110.284 108.800 -0.862 0.000 2.189 138 G HA2 -0.260 3.700 3.960 0.000 0.000 0.267 138 G HA3 -0.260 3.700 3.960 0.000 0.000 0.267 138 G C 0.590 175.300 174.900 -0.316 0.000 0.975 138 G CA 1.166 45.497 45.100 -1.283 0.000 0.644 138 G HN 2.384 nan 8.290 nan 0.000 0.537 139 I N -1.563 118.916 120.570 -0.152 0.000 3.228 139 I HA 0.506 4.676 4.170 0.000 0.000 0.279 139 I C 0.840 177.026 176.117 0.114 0.000 1.221 139 I CA 0.552 61.856 61.300 0.006 0.000 1.458 139 I CB 0.240 38.234 38.000 -0.010 0.000 1.105 139 I HN 0.395 nan 8.210 nan 0.000 0.445 140 V N -3.021 116.981 119.914 0.146 0.000 3.130 140 V HA 0.698 4.818 4.120 0.000 0.000 0.310 140 V C -2.845 173.396 176.094 0.245 0.000 1.158 140 V CA -2.401 60.005 62.300 0.177 0.000 1.029 140 V CB 0.806 32.722 31.823 0.155 0.000 1.057 140 V HN -0.160 nan 8.190 nan 0.000 0.436 141 P HA 0.463 nan 4.420 nan 0.000 0.267 141 P C 0.130 177.572 177.300 0.236 0.000 1.201 141 P CA 0.904 64.110 63.100 0.178 0.000 0.775 141 P CB 0.520 32.291 31.700 0.119 0.000 0.854 142 G N 0.433 109.396 108.800 0.272 0.000 2.682 142 G HA2 0.369 4.329 3.960 0.000 0.000 0.303 142 G HA3 0.369 4.329 3.960 0.000 0.000 0.303 142 G C -1.360 173.646 174.900 0.177 0.000 1.341 142 G CA -0.716 44.506 45.100 0.203 0.000 0.784 142 G HN 0.436 nan 8.290 nan 0.000 0.497 143 K N 0.637 121.114 120.400 0.128 0.000 2.447 143 K HA 0.164 4.484 4.320 0.000 0.000 0.281 143 K C -0.284 176.390 176.600 0.125 0.000 1.031 143 K CA 0.633 56.981 56.287 0.103 0.000 1.019 143 K CB 0.089 32.630 32.500 0.069 0.000 0.918 143 K HN 0.472 nan 8.250 nan 0.000 0.476 144 D N 1.556 122.022 120.400 0.110 0.000 3.012 144 D HA -0.273 4.367 4.640 0.000 0.000 0.222 144 D C -1.221 175.188 176.300 0.182 0.000 1.167 144 D CA 1.287 55.352 54.000 0.107 0.000 0.854 144 D CB -1.204 39.642 40.800 0.075 0.000 1.107 144 D HN 0.537 nan 8.370 nan 0.000 0.421 145 Y N -0.019 120.309 120.300 0.047 0.000 2.396 145 Y HA 0.548 5.098 4.550 0.000 0.000 0.332 145 Y C -1.502 174.433 175.900 0.059 0.000 1.034 145 Y CA -0.873 57.263 58.100 0.060 0.000 1.057 145 Y CB 1.164 39.685 38.460 0.102 0.000 1.220 145 Y HN -0.089 nan 8.280 nan 0.000 0.440 146 L N 8.205 129.041 121.223 -0.644 0.000 2.346 146 L HA 0.608 4.948 4.340 0.000 0.000 0.276 146 L C -2.412 173.818 176.870 -1.067 0.000 1.006 146 L CA -2.280 52.185 54.840 -0.626 0.000 0.817 146 L CB 2.224 44.110 42.059 -0.289 0.000 1.272 146 L HN 0.508 nan 8.230 nan 0.000 0.421 147 P HA 0.045 nan 4.420 nan 0.000 0.269 147 P C -0.404 176.757 177.300 -0.232 0.000 1.215 147 P CA -0.211 62.657 63.100 -0.386 0.000 0.780 147 P CB 0.321 31.980 31.700 -0.068 0.000 0.898 148 T N 1.088 115.571 114.554 -0.118 0.000 2.946 148 T HA 0.125 4.475 4.350 0.000 0.000 0.311 148 T C 0.245 174.900 174.700 -0.075 0.000 1.063 148 T CA 0.065 62.071 62.100 -0.158 0.000 1.139 148 T CB -0.036 68.583 68.868 -0.414 0.000 0.994 148 T HN 0.060 nan 8.240 nan 0.000 0.547 149 V N 3.817 123.685 119.914 -0.077 0.000 2.398 149 V HA 0.234 4.354 4.120 0.000 0.000 0.286 149 V C 0.439 176.538 176.094 0.008 0.000 1.026 149 V CA -0.719 61.521 62.300 -0.099 0.000 0.868 149 V CB 1.422 33.075 31.823 -0.284 0.000 0.982 149 V HN 0.832 nan 8.190 nan 0.000 0.443 150 E N 4.605 124.842 120.200 0.062 0.000 2.259 150 E HA 0.400 4.750 4.350 0.000 0.000 0.281 150 E C -0.577 176.062 176.600 0.066 0.000 1.037 150 E CA -0.282 56.197 56.400 0.131 0.000 0.854 150 E CB 1.364 31.151 29.700 0.144 0.000 1.051 150 E HN 0.484 nan 8.360 nan 0.000 0.409 157 P HA 0.487 nan 4.420 nan 0.000 0.289 157 P C -0.593 176.765 177.300 0.096 0.000 1.299 157 P CA -0.772 62.435 63.100 0.180 0.000 0.766 157 P CB 0.385 32.269 31.700 0.307 0.000 1.226 158 F N -0.286 119.764 119.950 0.167 0.000 2.464 158 F HA 0.372 4.899 4.527 0.000 0.000 0.353 158 F C 1.744 177.525 175.800 -0.032 0.000 1.191 158 F CA 0.864 58.887 58.000 0.039 0.000 1.147 158 F CB -1.026 37.940 39.000 -0.058 0.000 1.294 158 F HN 0.602 nan 8.300 nan 0.000 0.583 159 G N 3.798 112.700 108.800 0.171 0.000 2.249 159 G HA2 -0.342 3.618 3.960 0.000 0.000 0.273 159 G HA3 -0.342 3.618 3.960 0.000 0.000 0.273 159 G C 0.304 175.359 174.900 0.259 0.000 1.036 159 G CA -0.240 44.996 45.100 0.226 0.000 0.824 159 G HN 0.668 nan 8.290 nan 0.000 0.504 160 I N 0.083 120.779 120.570 0.210 0.000 2.775 160 I HA 0.351 4.521 4.170 0.000 0.000 0.290 160 I C 1.700 177.913 176.117 0.159 0.000 1.203 160 I CA 2.079 63.485 61.300 0.177 0.000 1.433 160 I CB 0.443 38.570 38.000 0.212 0.000 1.354 160 I HN 1.178 nan 8.210 nan 0.000 0.579 161 G N 5.170 114.038 108.800 0.114 0.000 5.259 161 G HA2 -0.439 3.521 3.960 0.000 0.000 0.288 161 G HA3 -0.439 3.521 3.960 0.000 0.000 0.288 161 G C 0.949 175.867 174.900 0.029 0.000 1.534 161 G CA 0.740 45.887 45.100 0.077 0.000 1.031 161 G HN 0.824 nan 8.290 nan 0.000 0.724 162 H N 0.588 119.608 119.070 -0.083 0.000 2.390 162 H HA -0.025 4.531 4.556 0.000 0.000 0.298 162 H C 2.015 177.077 175.328 -0.443 0.000 1.106 162 H CA 2.587 58.463 56.048 -0.286 0.000 1.297 162 H CB -0.141 29.376 29.762 -0.409 0.000 1.375 162 H HN 0.588 nan 8.280 nan 0.000 0.509 163 Y N -1.223 119.086 120.300 0.013 0.000 2.607 163 Y HA 0.303 4.853 4.550 0.000 0.000 0.266 163 Y C 1.473 177.244 175.900 -0.216 0.000 1.178 163 Y CA -0.116 57.922 58.100 -0.103 0.000 1.226 163 Y CB 0.684 39.074 38.460 -0.117 0.000 1.144 163 Y HN 0.072 nan 8.280 nan 0.000 0.528 164 S N -0.014 115.661 115.700 -0.042 0.000 2.605 164 S HA -0.020 4.450 4.470 0.000 0.000 0.217 164 S C 0.568 175.249 174.600 0.135 0.000 0.958 164 S CA -0.246 57.942 58.200 -0.019 0.000 0.919 164 S CB -0.354 62.892 63.200 0.076 0.000 0.780 164 S HN 0.369 nan 8.310 nan 0.000 0.507 165 N N 2.912 121.654 118.700 0.070 0.000 2.447 165 N HA 0.058 4.798 4.740 0.000 0.000 0.263 165 N C 0.348 175.969 175.510 0.185 0.000 1.226 165 N CA 0.349 53.451 53.050 0.087 0.000 0.906 165 N CB 0.363 38.857 38.487 0.012 0.000 1.060 165 N HN 0.218 nan 8.380 nan 0.000 0.468 166 N N 2.871 121.660 118.700 0.148 0.000 2.415 166 N HA -0.104 4.636 4.740 0.000 0.000 0.174 166 N C 1.057 176.594 175.510 0.045 0.000 1.048 166 N CA 0.208 53.326 53.050 0.113 0.000 0.895 166 N CB -0.090 38.428 38.487 0.051 0.000 1.036 166 N HN 0.588 nan 8.380 nan 0.000 0.449 167 N N 1.991 120.710 118.700 0.031 0.000 2.142 167 N HA -0.152 4.588 4.740 0.000 0.000 0.186 167 N C -0.086 175.432 175.510 0.013 0.000 1.023 167 N CA 0.655 53.711 53.050 0.011 0.000 0.852 167 N CB -0.524 37.965 38.487 0.004 0.000 0.998 167 N HN 0.090 nan 8.380 nan 0.000 0.424 168 D N -0.697 119.717 120.400 0.024 0.000 2.583 168 D HA 0.006 4.646 4.640 0.000 0.000 0.232 168 D C 1.212 177.528 176.300 0.026 0.000 1.128 168 D CA 0.971 54.985 54.000 0.023 0.000 0.859 168 D CB 0.524 41.344 40.800 0.033 0.000 1.169 168 D HN 0.387 nan 8.370 nan 0.000 0.481 169 S N 3.260 118.968 115.700 0.014 0.000 2.402 169 S HA -0.169 4.301 4.470 0.000 0.000 0.229 169 S C 1.761 176.372 174.600 0.018 0.000 1.021 169 S CA 1.099 59.305 58.200 0.009 0.000 0.974 169 S CB -0.433 62.768 63.200 0.002 0.000 0.800 169 S HN 0.583 nan 8.310 nan 0.000 0.484 170 L N 2.133 123.372 121.223 0.027 0.000 2.450 170 L HA -0.022 4.319 4.340 0.000 0.000 0.224 170 L C 2.286 179.196 176.870 0.068 0.000 1.149 170 L CA 1.968 56.830 54.840 0.036 0.000 0.816 170 L CB -0.761 41.317 42.059 0.033 0.000 0.932 170 L HN 0.429 nan 8.230 nan 0.000 0.449 171 S N -0.990 114.767 115.700 0.094 0.000 2.383 171 S HA -0.185 4.285 4.470 0.000 0.000 0.227 171 S C 2.044 176.716 174.600 0.121 0.000 1.026 171 S CA 1.076 59.387 58.200 0.185 0.000 0.981 171 S CB -1.240 62.086 63.200 0.210 0.000 0.818 171 S HN 0.714 nan 8.310 nan 0.000 0.472 172 S N 1.816 117.532 115.700 0.026 0.000 2.507 172 S HA 0.046 4.517 4.470 0.000 0.000 0.235 172 S C 1.609 176.199 174.600 -0.016 0.000 0.988 172 S CA 0.541 58.722 58.200 -0.031 0.000 0.944 172 S CB -0.481 62.690 63.200 -0.048 0.000 0.762 172 S HN 0.605 nan 8.310 nan 0.000 0.526 173 K N 0.662 121.072 120.400 0.015 0.000 2.228 173 K HA 0.140 4.460 4.320 0.000 0.000 0.202 173 K C 2.324 178.936 176.600 0.020 0.000 1.051 173 K CA 0.717 57.008 56.287 0.006 0.000 0.960 173 K CB -0.014 32.489 32.500 0.005 0.000 0.743 173 K HN 0.399 nan 8.250 nan 0.000 0.458 174 R N -0.028 120.524 120.500 0.086 0.000 2.195 174 R HA 0.114 4.454 4.340 0.000 0.000 0.197 174 R C 0.806 177.254 176.300 0.247 0.000 0.990 174 R CA -0.106 56.081 56.100 0.146 0.000 1.048 174 R CB 0.397 30.803 30.300 0.176 0.000 0.997 174 R HN -0.073 nan 8.270 nan 0.000 0.502 175 R N 2.556 123.158 120.500 0.170 0.000 2.234 175 R HA 0.209 4.549 4.340 0.000 0.000 0.324 175 R C -2.417 173.691 176.300 -0.321 0.000 1.054 175 R CA -1.882 54.085 56.100 -0.222 0.000 0.912 175 R CB 0.768 30.679 30.300 -0.650 0.000 1.030 175 R HN -0.140 nan 8.270 nan 0.000 0.455 176 P HA -0.090 nan 4.420 nan 0.000 0.271 176 P C 0.782 177.714 177.300 -0.614 0.000 1.233 176 P CA -0.245 62.482 63.100 -0.623 0.000 0.789 176 P CB 0.606 31.569 31.700 -1.228 0.000 0.951 177 V N -0.835 118.797 119.914 -0.470 0.000 2.913 177 V HA -0.201 3.919 4.120 0.000 0.000 0.260 177 V C 1.328 177.307 176.094 -0.192 0.000 1.098 177 V CA 1.459 63.606 62.300 -0.255 0.000 1.121 177 V CB -2.041 29.718 31.823 -0.107 0.000 0.714 177 V HN 0.575 nan 8.190 nan 0.000 0.487 178 Y N -0.628 119.620 120.300 -0.088 0.000 2.466 178 Y HA 0.591 5.141 4.550 0.000 0.000 0.272 178 Y C 0.916 176.750 175.900 -0.110 0.000 1.169 178 Y CA -1.228 56.825 58.100 -0.078 0.000 1.285 178 Y CB -0.265 38.168 38.460 -0.047 0.000 1.078 178 Y HN 0.145 nan 8.280 nan 0.000 0.523 179 I N 3.552 123.959 120.570 -0.272 0.000 2.388 179 I HA 0.257 4.427 4.170 0.000 0.000 0.281 179 I C -1.969 173.943 176.117 -0.342 0.000 1.046 179 I CA -2.674 58.461 61.300 -0.275 0.000 1.187 179 I CB 1.241 38.984 38.000 -0.428 0.000 1.351 179 I HN -0.036 nan 8.210 nan 0.000 0.472 180 P HA -0.118 nan 4.420 nan 0.000 0.216 180 P C -0.136 177.001 177.300 -0.272 0.000 1.150 180 P CA 1.485 64.459 63.100 -0.210 0.000 0.837 180 P CB 0.304 31.924 31.700 -0.132 0.000 0.786 181 K N -3.089 117.129 120.400 -0.303 0.000 2.568 181 K HA 0.291 4.611 4.320 0.000 0.000 0.273 181 K C -1.508 174.923 176.600 -0.280 0.000 0.951 181 K CA -0.988 55.117 56.287 -0.303 0.000 0.854 181 K CB 0.443 32.861 32.500 -0.137 0.000 1.424 181 K HN -0.179 nan 8.250 nan 0.000 0.427 182 W N 1.851 123.115 121.300 -0.061 0.000 2.202 182 W HA 0.206 4.866 4.660 0.000 0.000 0.332 182 W C 0.466 176.945 176.519 -0.066 0.000 1.263 182 W CA -0.535 56.777 57.345 -0.056 0.000 1.223 182 W CB 0.648 30.105 29.460 -0.006 0.000 1.128 182 W HN 0.320 nan 8.180 nan 0.000 0.573 183 E N 0.465 120.775 120.200 0.185 0.000 2.349 183 E HA 0.036 4.386 4.350 0.000 0.000 0.265 183 E C 0.949 177.650 176.600 0.168 0.000 1.064 183 E CA 0.155 56.613 56.400 0.097 0.000 0.886 183 E CB 1.555 31.250 29.700 -0.009 0.000 1.036 183 E HN 0.498 nan 8.360 nan 0.000 0.413 184 S N 1.002 116.779 115.700 0.127 0.000 2.486 184 S HA -0.020 4.450 4.470 0.000 0.000 0.220 184 S C 0.599 175.261 174.600 0.102 0.000 1.011 184 S CA 0.072 58.336 58.200 0.106 0.000 0.921 184 S CB -0.035 63.207 63.200 0.069 0.000 0.785 184 S HN 0.566 nan 8.310 nan 0.000 0.517 185 N N -0.337 118.430 118.700 0.112 0.000 3.039 185 N HA 0.519 5.260 4.740 0.000 0.000 0.257 185 N C -1.932 173.608 175.510 0.049 0.000 1.497 185 N CA -0.872 52.216 53.050 0.063 0.000 0.861 185 N CB 1.510 40.000 38.487 0.006 0.000 1.479 185 N HN 0.078 nan 8.380 nan 0.000 0.547 186 V N -0.665 119.149 119.914 -0.165 0.000 2.656 186 V HA 0.768 4.888 4.120 0.000 0.000 0.307 186 V C -1.152 174.534 176.094 -0.680 0.000 1.051 186 V CA -0.122 61.909 62.300 -0.450 0.000 0.893 186 V CB 1.708 33.109 31.823 -0.703 0.000 0.999 186 V HN 0.878 nan 8.190 nan 0.000 0.426 187 T N 7.043 121.236 114.554 -0.602 0.000 2.812 187 T HA 0.556 4.906 4.350 0.000 0.000 0.282 187 T C -1.187 173.256 174.700 -0.428 0.000 0.990 187 T CA -0.228 61.602 62.100 -0.449 0.000 0.960 187 T CB 0.724 69.489 68.868 -0.172 0.000 0.948 187 T HN 0.667 nan 8.240 nan 0.000 0.438 188 W N 2.268 123.529 121.300 -0.066 0.000 2.627 188 W HA 0.630 5.290 4.660 0.000 0.000 0.339 188 W C 0.024 176.531 176.519 -0.020 0.000 1.058 188 W CA -0.796 56.525 57.345 -0.041 0.000 1.223 188 W CB 1.529 30.954 29.460 -0.058 0.000 1.389 188 W HN 0.517 nan 8.180 nan 0.000 0.541 189 Q N 1.693 121.635 119.800 0.237 0.000 2.284 189 Q HA 0.342 4.682 4.340 0.000 0.000 0.269 189 Q C -1.280 174.793 176.000 0.121 0.000 1.026 189 Q CA -0.292 55.597 55.803 0.143 0.000 0.831 189 Q CB 2.678 31.474 28.738 0.096 0.000 1.322 189 Q HN 0.562 nan 8.270 nan 0.000 0.419 190 Q N 1.540 121.396 119.800 0.093 0.000 2.389 190 Q HA 0.252 4.592 4.340 0.000 0.000 0.277 190 Q C -1.670 174.364 176.000 0.056 0.000 1.082 190 Q CA -0.884 54.964 55.803 0.074 0.000 0.810 190 Q CB 2.128 30.910 28.738 0.072 0.000 1.374 190 Q HN 0.631 nan 8.270 nan 0.000 0.422 191 D N 2.749 123.179 120.400 0.049 0.000 2.325 191 D HA 0.136 4.776 4.640 0.000 0.000 0.251 191 D C 0.084 176.409 176.300 0.041 0.000 1.196 191 D CA -0.087 53.935 54.000 0.037 0.000 0.866 191 D CB 0.611 41.430 40.800 0.031 0.000 1.101 191 D HN 0.602 nan 8.370 nan 0.000 0.476 192 I N 1.062 121.651 120.570 0.033 0.000 3.736 192 I HA 0.156 4.326 4.170 0.000 0.000 0.338 192 I C 1.003 177.138 176.117 0.030 0.000 1.558 192 I CA -0.647 60.672 61.300 0.032 0.000 1.147 192 I CB 0.314 38.323 38.000 0.015 0.000 1.275 192 I HN 0.016 nan 8.210 nan 0.000 0.454 193 T N 0.629 115.200 114.554 0.029 0.000 2.759 193 T HA -0.159 4.191 4.350 0.000 0.000 0.269 193 T C 1.337 176.065 174.700 0.045 0.000 1.042 193 T CA 2.003 64.118 62.100 0.026 0.000 1.140 193 T CB -0.287 68.576 68.868 -0.008 0.000 0.864 193 T HN 0.482 nan 8.240 nan 0.000 0.455 194 D N 1.041 121.468 120.400 0.044 0.000 2.263 194 D HA 0.003 4.643 4.640 0.000 0.000 0.208 194 D C 1.624 177.939 176.300 0.025 0.000 0.971 194 D CA 0.642 54.672 54.000 0.049 0.000 0.867 194 D CB -0.142 40.707 40.800 0.081 0.000 0.929 194 D HN 0.378 nan 8.370 nan 0.000 0.492 195 L N -0.047 121.177 121.223 0.002 0.000 2.592 195 L HA 0.025 4.365 4.340 0.000 0.000 0.227 195 L C 1.879 178.713 176.870 -0.060 0.000 1.127 195 L CA -0.220 54.566 54.840 -0.089 0.000 0.884 195 L CB -0.273 41.703 42.059 -0.138 0.000 1.065 195 L HN -0.036 nan 8.230 nan 0.000 0.457 196 Y N 2.650 122.893 120.300 -0.095 0.000 2.139 196 Y HA -0.241 4.309 4.550 0.000 0.000 0.282 196 Y C -0.577 175.274 175.900 -0.082 0.000 1.179 196 Y CA 2.008 60.062 58.100 -0.078 0.000 1.161 196 Y CB -1.194 37.230 38.460 -0.061 0.000 0.970 196 Y HN 0.189 nan 8.280 nan 0.000 0.511 197 P HA -0.170 nan 4.420 nan 0.000 0.219 197 P C 1.370 178.520 177.300 -0.250 0.000 1.146 197 P CA 1.766 64.774 63.100 -0.154 0.000 0.808 197 P CB -0.143 31.493 31.700 -0.107 0.000 0.779 198 L N -2.077 118.996 121.223 -0.250 0.000 2.492 198 L HA 0.026 4.366 4.340 0.000 0.000 0.223 198 L C 1.996 178.727 176.870 -0.232 0.000 1.132 198 L CA 0.608 55.309 54.840 -0.231 0.000 0.850 198 L CB -0.488 41.433 42.059 -0.230 0.000 0.966 198 L HN -0.027 nan 8.230 nan 0.000 0.454 199 L N -1.219 119.826 121.223 -0.298 0.000 2.463 199 L HA 0.117 4.457 4.340 0.000 0.000 0.219 199 L C 1.180 177.845 176.870 -0.343 0.000 1.088 199 L CA -0.020 54.646 54.840 -0.290 0.000 0.849 199 L CB 0.014 41.918 42.059 -0.258 0.000 1.012 199 L HN 0.176 nan 8.230 nan 0.000 0.468 200 E N 0.831 120.738 120.200 -0.488 0.000 2.413 200 E HA 0.300 4.650 4.350 0.000 0.000 0.263 200 E C 0.715 177.180 176.600 -0.226 0.000 1.015 200 E CA 0.705 56.858 56.400 -0.411 0.000 0.916 200 E CB 0.573 29.998 29.700 -0.457 0.000 0.947 200 E HN 0.223 nan 8.360 nan 0.000 0.440 201 G N 3.454 112.159 108.800 -0.159 0.000 2.598 201 G HA2 -0.300 3.660 3.960 0.000 0.000 0.244 201 G HA3 -0.300 3.660 3.960 0.000 0.000 0.244 201 G C -0.733 174.075 174.900 -0.153 0.000 1.302 201 G CA -0.058 44.966 45.100 -0.127 0.000 0.903 201 G HN 0.671 nan 8.290 nan 0.000 0.575 202 E N 0.956 121.064 120.200 -0.152 0.000 2.180 202 E HA 0.500 4.850 4.350 0.000 0.000 0.283 202 E C 0.381 176.823 176.600 -0.263 0.000 1.061 202 E CA 0.409 56.679 56.400 -0.216 0.000 0.861 202 E CB 1.105 30.685 29.700 -0.200 0.000 1.056 202 E HN 1.005 nan 8.360 nan 0.000 0.407 203 A N 3.893 126.520 122.820 -0.322 0.000 2.414 203 A HA 0.503 4.823 4.320 0.000 0.000 0.306 203 A C -1.564 175.813 177.584 -0.345 0.000 1.054 203 A CA -0.672 51.203 52.037 -0.270 0.000 0.724 203 A CB 0.732 19.615 19.000 -0.194 0.000 1.267 203 A HN 0.534 nan 8.150 nan 0.000 0.418 204 Y N 1.557 121.820 120.300 -0.061 0.000 2.385 204 Y HA 0.457 5.007 4.550 0.000 0.000 0.341 204 Y C 0.297 176.150 175.900 -0.079 0.000 0.965 204 Y CA -0.254 57.821 58.100 -0.042 0.000 1.180 204 Y CB 1.418 39.873 38.460 -0.008 0.000 1.139 204 Y HN 0.400 nan 8.280 nan 0.000 0.502 205 V N 2.995 122.896 119.914 -0.022 0.000 2.612 205 V HA 0.915 5.035 4.120 0.000 0.000 0.301 205 V C 0.378 176.320 176.094 -0.254 0.000 1.046 205 V CA -0.494 61.697 62.300 -0.183 0.000 0.946 205 V CB 1.636 33.328 31.823 -0.219 0.000 1.003 205 V HN 0.903 nan 8.190 nan 0.000 0.459 206 G N 2.808 111.181 108.800 -0.712 0.000 2.660 206 G HA2 0.736 4.696 3.960 0.000 0.000 0.290 206 G HA3 0.736 4.696 3.960 0.000 0.000 0.290 206 G C -1.820 172.636 174.900 -0.740 0.000 1.432 206 G CA -0.570 44.088 45.100 -0.736 0.000 0.807 206 G HN 0.545 nan 8.290 nan 0.000 0.485 207 I N 0.483 120.940 120.570 -0.188 0.000 2.498 207 I HA 0.376 4.546 4.170 0.000 0.000 0.290 207 I C -1.533 174.760 176.117 0.294 0.000 1.032 207 I CA -0.915 60.440 61.300 0.092 0.000 1.073 207 I CB 2.424 40.465 38.000 0.069 0.000 1.251 207 I HN 0.553 nan 8.210 nan 0.000 0.426 208 Y N 7.726 128.186 120.300 0.265 0.000 2.350 208 Y HA 0.715 5.265 4.550 0.000 0.000 0.338 208 Y C -1.336 174.520 175.900 -0.074 0.000 0.961 208 Y CA -1.056 57.127 58.100 0.139 0.000 1.100 208 Y CB 1.162 39.765 38.460 0.238 0.000 1.179 208 Y HN 0.339 nan 8.280 nan 0.000 0.454 209 I N 5.255 125.493 120.570 -0.553 0.000 2.498 209 I HA 0.196 4.366 4.170 0.000 0.000 0.290 209 I C -0.668 174.910 176.117 -0.899 0.000 1.032 209 I CA -0.945 59.915 61.300 -0.733 0.000 1.073 209 I CB 1.944 39.724 38.000 -0.366 0.000 1.251 209 I HN 0.542 nan 8.210 nan 0.000 0.426 210 D N 4.205 124.028 120.400 -0.960 0.000 2.767 210 D HA 0.005 4.645 4.640 0.000 0.000 0.231 210 D C 0.071 176.103 176.300 -0.446 0.000 1.105 210 D CA 0.385 53.977 54.000 -0.680 0.000 1.024 210 D CB 0.045 40.579 40.800 -0.445 0.000 1.123 210 D HN 0.414 nan 8.370 nan 0.000 0.470 211 T N 0.244 114.561 114.554 -0.396 0.000 2.875 211 T HA 0.372 4.722 4.350 0.000 0.000 0.284 211 T C 0.124 174.618 174.700 -0.344 0.000 0.995 211 T CA -0.558 61.462 62.100 -0.132 0.000 1.060 211 T CB 0.593 69.561 68.868 0.166 0.000 0.967 211 T HN 0.358 nan 8.240 nan 0.000 0.476 212 W N 2.649 124.013 121.300 0.106 0.000 2.653 212 W HA 0.247 4.907 4.660 0.000 0.000 0.391 212 W C 0.661 177.296 176.519 0.194 0.000 0.962 212 W CA -0.750 56.600 57.345 0.009 0.000 1.900 212 W CB 0.521 29.899 29.460 -0.137 0.000 1.176 212 W HN 0.722 nan 8.180 nan 0.000 0.582 213 T N -3.492 111.296 114.554 0.391 0.000 2.888 213 T HA 0.286 4.636 4.350 0.000 0.000 0.284 213 T C 0.959 175.818 174.700 0.264 0.000 1.017 213 T CA -0.321 61.966 62.100 0.311 0.000 1.022 213 T CB 2.065 71.054 68.868 0.201 0.000 1.013 213 T HN -0.154 nan 8.240 nan 0.000 0.465 214 S N 0.773 116.596 115.700 0.204 0.000 2.419 214 S HA -0.117 4.353 4.470 0.000 0.000 0.233 214 S C 1.552 176.193 174.600 0.069 0.000 1.016 214 S CA 1.523 59.795 58.200 0.121 0.000 0.974 214 S CB -0.549 62.695 63.200 0.074 0.000 0.786 214 S HN 0.805 nan 8.310 nan 0.000 0.492 215 E N 0.725 120.945 120.200 0.033 0.000 2.028 215 E HA 0.243 4.593 4.350 0.000 0.000 0.191 215 E C 1.620 178.190 176.600 -0.051 0.000 0.988 215 E CA 0.700 57.076 56.400 -0.040 0.000 0.799 215 E CB -0.784 28.835 29.700 -0.134 0.000 0.755 215 E HN 0.578 nan 8.360 nan 0.000 0.447 216 G N -0.471 108.289 108.800 -0.067 0.000 2.582 216 G HA2 -0.307 3.653 3.960 0.000 0.000 0.288 216 G HA3 -0.307 3.653 3.960 0.000 0.000 0.288 216 G C -0.568 174.150 174.900 -0.303 0.000 1.247 216 G CA 0.494 45.553 45.100 -0.070 0.000 0.972 216 G HN 0.202 nan 8.290 nan 0.000 0.557 217 Y N -1.662 118.673 120.300 0.058 0.000 2.605 217 Y HA 0.713 5.263 4.550 0.000 0.000 0.343 217 Y C 0.097 176.023 175.900 0.043 0.000 1.036 217 Y CA -0.911 57.222 58.100 0.055 0.000 1.065 217 Y CB 1.913 40.415 38.460 0.069 0.000 1.288 217 Y HN 0.647 nan 8.280 nan 0.000 0.481 218 L N 3.176 124.518 121.223 0.198 0.000 2.305 218 L HA 0.812 5.152 4.340 0.000 0.000 0.284 218 L C -0.890 176.035 176.870 0.092 0.000 1.013 218 L CA -0.727 54.182 54.840 0.116 0.000 0.819 218 L CB 1.110 43.219 42.059 0.083 0.000 1.227 218 L HN 0.497 nan 8.230 nan 0.000 0.417 219 V N 2.178 122.126 119.914 0.058 0.000 2.914 219 V HA 0.760 4.880 4.120 0.000 0.000 0.314 219 V C -0.851 175.276 176.094 0.055 0.000 1.084 219 V CA -0.717 61.601 62.300 0.030 0.000 0.963 219 V CB 2.172 33.996 31.823 0.001 0.000 1.025 219 V HN 0.779 nan 8.190 nan 0.000 0.432 220 N N 1.551 120.285 118.700 0.056 0.000 2.272 220 N HA 0.868 5.608 4.740 0.000 0.000 0.305 220 N C -0.867 174.705 175.510 0.103 0.000 1.103 220 N CA -0.108 52.998 53.050 0.093 0.000 0.791 220 N CB 2.180 40.700 38.487 0.055 0.000 1.356 220 N HN 1.297 nan 8.380 nan 0.000 0.486 221 A N 1.162 124.058 122.820 0.127 0.000 2.429 221 A HA 0.482 4.802 4.320 0.000 0.000 0.289 221 A C -1.608 175.946 177.584 -0.049 0.000 1.043 221 A CA -0.742 51.334 52.037 0.065 0.000 0.722 221 A CB 0.910 19.999 19.000 0.149 0.000 1.243 221 A HN 0.454 nan 8.150 nan 0.000 0.415 222 D N 1.810 122.180 120.400 -0.050 0.000 2.375 222 D HA 0.537 5.177 4.640 0.000 0.000 0.247 222 D C -0.573 175.661 176.300 -0.110 0.000 1.061 222 D CA 0.127 54.054 54.000 -0.122 0.000 0.834 222 D CB 1.796 42.569 40.800 -0.045 0.000 1.247 222 D HN 0.455 nan 8.370 nan 0.000 0.489 223 I N 2.165 122.634 120.570 -0.169 0.000 2.362 223 I HA 0.225 4.395 4.170 0.000 0.000 0.289 223 I C -0.335 175.726 176.117 -0.093 0.000 0.994 223 I CA -0.554 60.681 61.300 -0.110 0.000 1.158 223 I CB 1.300 39.228 38.000 -0.121 0.000 1.315 223 I HN 0.029 nan 8.210 nan 0.000 0.451 224 D N 6.223 126.611 120.400 -0.020 0.000 2.375 224 D HA 0.414 5.054 4.640 0.000 0.000 0.247 224 D C -0.833 175.481 176.300 0.023 0.000 1.061 224 D CA -0.247 53.772 54.000 0.032 0.000 0.834 224 D CB 3.296 44.148 40.800 0.088 0.000 1.247 224 D HN 0.062 nan 8.370 nan 0.000 0.489 225 V N 3.083 123.018 119.914 0.034 0.000 2.409 225 V HA 0.228 4.348 4.120 0.000 0.000 0.291 225 V C 0.247 176.327 176.094 -0.025 0.000 1.020 225 V CA -0.753 61.540 62.300 -0.011 0.000 0.848 225 V CB 1.892 33.719 31.823 0.006 0.000 0.990 225 V HN 0.235 nan 8.190 nan 0.000 0.430 226 K N 3.930 124.291 120.400 -0.066 0.000 2.253 226 K HA 0.388 4.708 4.320 0.000 0.000 0.277 226 K C -0.191 176.337 176.600 -0.119 0.000 1.053 226 K CA -0.212 56.041 56.287 -0.057 0.000 0.892 226 K CB 1.702 34.179 32.500 -0.039 0.000 1.102 226 K HN 0.813 nan 8.250 nan 0.000 0.469 227 E N 1.901 122.052 120.200 -0.081 0.000 2.231 227 E HA 0.087 4.438 4.350 0.000 0.000 0.277 227 E C -0.665 175.908 176.600 -0.045 0.000 0.999 227 E CA -0.292 56.052 56.400 -0.093 0.000 0.827 227 E CB 1.280 31.003 29.700 0.038 0.000 1.101 227 E HN 0.432 nan 8.360 nan 0.000 0.393 228 S N 2.847 118.513 115.700 -0.056 0.000 2.560 228 S HA 0.036 4.506 4.470 0.000 0.000 0.284 228 S C 0.939 175.536 174.600 -0.005 0.000 1.327 228 S CA -0.253 57.929 58.200 -0.031 0.000 1.055 228 S CB 0.458 63.636 63.200 -0.036 0.000 0.868 228 S HN 0.503 nan 8.310 nan 0.000 0.506 229 R N 2.907 123.406 120.500 -0.003 0.000 2.310 229 R HA 0.200 4.540 4.340 0.000 0.000 0.202 229 R C -0.198 176.105 176.300 0.005 0.000 0.933 229 R CA 0.163 56.266 56.100 0.005 0.000 1.054 229 R CB -0.554 29.748 30.300 0.004 0.000 0.985 229 R HN 0.541 nan 8.270 nan 0.000 0.489 230 L N 0.390 121.614 121.223 0.001 0.000 2.276 230 L HA 0.271 4.611 4.340 0.000 0.000 0.286 230 L C 1.395 178.267 176.870 0.005 0.000 1.061 230 L CA -0.352 54.489 54.840 0.002 0.000 0.807 230 L CB 1.546 43.603 42.059 -0.003 0.000 1.177 230 L HN -0.046 nan 8.230 nan 0.000 0.429 231 A N 1.959 124.783 122.820 0.007 0.000 2.119 231 A HA -0.114 4.206 4.320 0.000 0.000 0.217 231 A C 1.905 179.493 177.584 0.008 0.000 1.153 231 A CA 1.288 53.331 52.037 0.009 0.000 0.692 231 A CB -0.717 18.288 19.000 0.009 0.000 0.799 231 A HN 0.980 nan 8.150 nan 0.000 0.458 232 C N -2.066 117.237 119.300 0.004 0.000 2.673 232 C HA 0.243 4.703 4.460 0.000 0.000 0.264 232 C C 0.725 175.715 174.990 0.000 0.000 1.304 232 C CA -0.390 58.630 59.018 0.003 0.000 1.727 232 C CB -1.032 26.709 27.740 0.002 0.000 1.932 232 C HN 0.469 nan 8.230 nan 0.000 0.563 233 D N 2.222 122.621 120.400 -0.003 0.000 2.435 233 D HA 0.226 4.867 4.640 0.000 0.000 0.230 233 D C 0.005 176.296 176.300 -0.014 0.000 1.215 233 D CA 0.588 54.581 54.000 -0.011 0.000 0.947 233 D CB 0.708 41.498 40.800 -0.017 0.000 1.048 233 D HN 0.260 nan 8.370 nan 0.000 0.512 234 V N 4.704 124.612 119.914 -0.011 0.000 2.686 234 V HA 0.155 4.275 4.120 0.000 0.000 0.295 234 V C 0.051 176.128 176.094 -0.029 0.000 1.055 234 V CA -0.755 61.539 62.300 -0.010 0.000 1.050 234 V CB 1.296 33.120 31.823 0.000 0.000 0.984 234 V HN 0.433 nan 8.190 nan 0.000 0.482 235 L N 10.364 131.565 121.223 -0.037 0.000 2.433 235 L HA 0.436 4.777 4.340 0.000 0.000 0.275 235 L C -1.923 174.918 176.870 -0.048 0.000 1.128 235 L CA -0.871 53.920 54.840 -0.082 0.000 0.875 235 L CB 0.460 42.455 42.059 -0.106 0.000 1.171 235 L HN 0.566 nan 8.230 nan 0.000 0.463 236 P HA 0.076 nan 4.420 nan 0.000 0.271 236 P C -1.120 176.188 177.300 0.012 0.000 1.218 236 P CA -0.349 62.747 63.100 -0.007 0.000 0.780 236 P CB 0.492 32.191 31.700 -0.002 0.000 0.901 237 K N 2.922 123.352 120.400 0.050 0.000 2.312 237 K HA 0.319 4.639 4.320 0.000 0.000 0.287 237 K C 0.564 177.225 176.600 0.101 0.000 1.062 237 K CA -0.341 55.994 56.287 0.081 0.000 0.934 237 K CB 0.332 32.886 32.500 0.090 0.000 1.027 237 K HN 0.505 nan 8.250 nan 0.000 0.478 238 R N 0.705 121.263 120.500 0.098 0.000 2.873 238 R HA 0.542 4.882 4.340 0.000 0.000 0.264 238 R C -0.780 175.537 176.300 0.027 0.000 1.026 238 R CA -0.994 55.148 56.100 0.070 0.000 1.002 238 R CB 1.681 32.011 30.300 0.050 0.000 1.174 238 R HN 0.749 nan 8.270 nan 0.000 0.488 239 H N -0.313 118.593 119.070 -0.273 0.000 2.851 239 H HA 0.501 5.058 4.556 0.000 0.000 0.372 239 H C -1.646 173.331 175.328 -0.586 0.000 1.158 239 H CA -0.578 55.179 56.048 -0.484 0.000 1.159 239 H CB 1.694 30.971 29.762 -0.807 0.000 1.757 239 H HN 0.192 nan 8.280 nan 0.000 0.546 240 V N 3.740 123.046 119.914 -1.014 0.000 2.540 240 V HA 0.276 4.396 4.120 0.000 0.000 0.302 240 V C -0.560 175.033 176.094 -0.836 0.000 1.035 240 V CA -0.760 61.111 62.300 -0.715 0.000 0.873 240 V CB 1.520 33.053 31.823 -0.483 0.000 0.992 240 V HN 0.783 nan 8.190 nan 0.000 0.428 241 E N 6.734 126.649 120.200 -0.474 0.000 2.102 241 E HA 0.489 4.839 4.350 0.000 0.000 0.263 241 E C -2.832 173.675 176.600 -0.155 0.000 0.894 241 E CA -2.246 54.012 56.400 -0.238 0.000 0.746 241 E CB 1.824 31.483 29.700 -0.070 0.000 1.129 241 E HN 0.359 nan 8.360 nan 0.000 0.416 242 P HA 0.156 nan 4.420 nan 0.000 0.276 242 P C -0.688 176.555 177.300 -0.095 0.000 1.243 242 P CA 0.004 63.041 63.100 -0.105 0.000 0.768 242 P CB 0.682 32.290 31.700 -0.153 0.000 0.856 246 T N -1.049 113.572 114.554 0.111 0.000 3.107 246 T HA 0.158 4.508 4.350 0.000 0.000 0.249 246 T C 0.798 175.498 174.700 0.001 0.000 1.096 246 T CA 0.095 62.252 62.100 0.097 0.000 1.012 246 T CB -0.073 68.934 68.868 0.232 0.000 0.977 246 T HN 0.110 nan 8.240 nan 0.000 0.527 247 V N 3.570 123.390 119.914 -0.157 0.000 2.617 247 V HA 0.041 4.161 4.120 0.000 0.000 0.304 247 V C 0.400 176.128 176.094 -0.609 0.000 1.040 247 V CA -0.397 61.596 62.300 -0.511 0.000 1.149 247 V CB -0.847 30.441 31.823 -0.891 0.000 0.914 247 V HN 0.691 nan 8.190 nan 0.000 0.487 248 Y N 4.822 124.843 120.300 -0.465 0.000 2.636 248 Y HA 0.569 5.119 4.550 0.000 0.000 0.334 248 Y C -0.093 175.488 175.900 -0.532 0.000 1.286 248 Y CA -1.424 56.436 58.100 -0.400 0.000 1.688 248 Y CB -1.123 37.119 38.460 -0.364 0.000 1.662 248 Y HN 0.471 nan 8.280 nan 0.000 0.465 252 Q N 0.579 120.392 119.800 0.021 0.000 2.387 252 Q HA 0.702 5.042 4.340 0.000 0.000 0.273 252 Q C -0.049 175.862 176.000 -0.149 0.000 1.089 252 Q CA -0.752 55.025 55.803 -0.044 0.000 0.824 252 Q CB 2.294 31.008 28.738 -0.040 0.000 1.367 252 Q HN 0.350 nan 8.270 nan 0.000 0.443 253 S N -0.247 115.338 115.700 -0.191 0.000 2.722 253 S HA 0.474 4.944 4.470 0.000 0.000 0.292 253 S C -0.662 173.688 174.600 -0.418 0.000 1.135 253 S CA -0.756 57.249 58.200 -0.326 0.000 1.003 253 S CB 0.375 63.476 63.200 -0.165 0.000 1.067 253 S HN 0.405 nan 8.310 nan 0.000 0.546 254 Y N 2.214 122.278 120.300 -0.393 0.000 2.620 254 Y HA 0.234 4.784 4.550 0.000 0.000 0.330 254 Y C -1.813 173.999 175.900 -0.147 0.000 1.186 254 Y CA -1.342 56.464 58.100 -0.491 0.000 1.467 254 Y CB -0.020 38.128 38.460 -0.519 0.000 1.262 254 Y HN 0.439 nan 8.280 nan 0.000 0.550 255 P HA 0.078 nan 4.420 nan 0.000 0.251 255 P C -0.477 177.035 177.300 0.353 0.000 1.718 255 P CA -0.279 62.952 63.100 0.219 0.000 1.119 255 P CB 0.444 32.311 31.700 0.279 0.000 1.762 256 D N 1.710 122.260 120.400 0.249 0.000 2.402 256 D HA -0.015 4.625 4.640 0.000 0.000 0.216 256 D C 1.349 177.752 176.300 0.172 0.000 1.128 256 D CA -0.490 53.685 54.000 0.292 0.000 0.833 256 D CB -0.358 40.578 40.800 0.226 0.000 0.971 256 D HN 0.236 nan 8.370 nan 0.000 0.503 257 I N -0.174 120.403 120.570 0.011 0.000 2.315 257 I HA -0.291 3.879 4.170 0.000 0.000 0.251 257 I C 1.264 177.298 176.117 -0.139 0.000 1.125 257 I CA 1.114 62.338 61.300 -0.127 0.000 1.392 257 I CB -0.130 37.708 38.000 -0.270 0.000 1.065 257 I HN -0.196 nan 8.210 nan 0.000 0.424 258 F N 1.161 121.166 119.950 0.092 0.000 2.307 258 F HA -0.181 4.346 4.527 0.000 0.000 0.301 258 F C 2.549 178.363 175.800 0.023 0.000 1.076 258 F CA 1.052 59.071 58.000 0.031 0.000 1.383 258 F CB -1.071 37.913 39.000 -0.026 0.000 1.055 258 F HN 0.122 nan 8.300 nan 0.000 0.526 259 A N 0.108 123.055 122.820 0.212 0.000 1.978 259 A HA -0.172 4.148 4.320 0.000 0.000 0.220 259 A C 2.228 179.863 177.584 0.084 0.000 1.170 259 A CA 1.696 53.820 52.037 0.146 0.000 0.636 259 A CB -0.433 18.655 19.000 0.147 0.000 0.810 259 A HN 0.402 nan 8.150 nan 0.000 0.448 260 R N -1.736 118.799 120.500 0.057 0.000 2.344 260 R HA 0.194 4.534 4.340 0.000 0.000 0.209 260 R C 0.407 176.717 176.300 0.016 0.000 0.886 260 R CA 0.492 56.609 56.100 0.029 0.000 1.040 260 R CB 0.502 30.811 30.300 0.015 0.000 1.114 260 R HN 0.721 nan 8.270 nan 0.000 0.547 261 R N -0.547 119.963 120.500 0.016 0.000 2.752 261 R HA 0.272 4.612 4.340 0.000 0.000 0.277 261 R C -1.920 174.396 176.300 0.026 0.000 1.024 261 R CA -0.934 55.170 56.100 0.007 0.000 0.866 261 R CB 0.638 30.928 30.300 -0.017 0.000 1.278 261 R HN -0.287 nan 8.270 nan 0.000 0.473 262 D N 0.426 120.844 120.400 0.029 0.000 2.294 262 D HA 0.487 5.127 4.640 0.000 0.000 0.250 262 D C -0.580 175.734 176.300 0.023 0.000 1.058 262 D CA -0.438 53.602 54.000 0.067 0.000 0.950 262 D CB 1.984 42.807 40.800 0.037 0.000 1.158 262 D HN 0.288 nan 8.370 nan 0.000 0.453 263 V N 1.063 121.017 119.914 0.067 0.000 2.448 263 V HA 0.507 4.627 4.120 0.000 0.000 0.295 263 V C -0.079 176.066 176.094 0.084 0.000 1.025 263 V CA -0.494 61.829 62.300 0.039 0.000 0.859 263 V CB 1.576 33.399 31.823 0.000 0.000 0.988 263 V HN 0.457 nan 8.190 nan 0.000 0.431 264 S N 2.332 118.083 115.700 0.085 0.000 2.599 264 S HA 0.826 5.296 4.470 0.000 0.000 0.294 264 S C -0.385 174.324 174.600 0.182 0.000 1.094 264 S CA -0.625 57.649 58.200 0.123 0.000 0.931 264 S CB 2.247 65.498 63.200 0.083 0.000 1.093 264 S HN 0.848 nan 8.310 nan 0.000 0.488 265 T N 1.036 115.758 114.554 0.279 0.000 2.916 265 T HA 0.444 4.794 4.350 0.000 0.000 0.305 265 T C -1.882 173.025 174.700 0.345 0.000 1.119 265 T CA -0.710 61.559 62.100 0.281 0.000 1.008 265 T CB 1.054 70.101 68.868 0.298 0.000 1.129 265 T HN 0.458 nan 8.240 nan 0.000 0.480 266 D N 2.296 122.848 120.400 0.253 0.000 2.312 266 D HA 0.641 5.281 4.640 0.000 0.000 0.248 266 D C -0.355 176.149 176.300 0.340 0.000 1.086 266 D CA 0.220 54.344 54.000 0.206 0.000 0.948 266 D CB 0.871 41.722 40.800 0.085 0.000 1.162 266 D HN 0.540 nan 8.370 nan 0.000 0.446 267 F N -2.555 117.497 119.950 0.170 0.000 2.650 267 F HA 0.423 4.950 4.527 0.000 0.000 0.310 267 F C -0.747 175.171 175.800 0.196 0.000 1.112 267 F CA -1.016 57.090 58.000 0.176 0.000 0.986 267 F CB 0.780 39.893 39.000 0.188 0.000 1.285 267 F HN -0.053 nan 8.300 nan 0.000 0.440 268 T N 2.715 117.454 114.554 0.308 0.000 2.889 268 T HA 0.599 4.949 4.350 0.000 0.000 0.291 268 T C -0.583 174.307 174.700 0.318 0.000 0.995 268 T CA -0.498 61.728 62.100 0.211 0.000 1.092 268 T CB 1.591 70.552 68.868 0.155 0.000 0.954 268 T HN 0.554 nan 8.240 nan 0.000 0.506 269 V N 6.594 126.617 119.914 0.181 0.000 2.448 269 V HA 0.444 4.564 4.120 0.000 0.000 0.295 269 V C -2.001 174.047 176.094 -0.076 0.000 1.025 269 V CA -1.867 60.422 62.300 -0.019 0.000 0.859 269 V CB 1.722 33.450 31.823 -0.159 0.000 0.988 269 V HN 0.744 nan 8.190 nan 0.000 0.431 270 P HA 0.293 nan 4.420 nan 0.000 0.280 270 P C -0.894 176.328 177.300 -0.130 0.000 1.272 270 P CA -0.911 62.142 63.100 -0.079 0.000 0.819 270 P CB 1.146 32.836 31.700 -0.016 0.000 1.122 271 K N 0.103 120.462 120.400 -0.068 0.000 2.451 271 K HA 0.289 4.609 4.320 0.000 0.000 0.280 271 K C 0.986 177.545 176.600 -0.068 0.000 1.020 271 K CA 0.950 57.198 56.287 -0.065 0.000 1.008 271 K CB -0.774 31.707 32.500 -0.031 0.000 0.917 271 K HN 0.794 nan 8.250 nan 0.000 0.478 272 G N 1.950 110.701 108.800 -0.081 0.000 2.194 272 G HA2 -0.267 3.693 3.960 0.000 0.000 0.236 272 G HA3 -0.267 3.693 3.960 0.000 0.000 0.236 272 G C 0.098 174.942 174.900 -0.093 0.000 0.987 272 G CA -0.047 45.019 45.100 -0.056 0.000 0.635 272 G HN 0.940 nan 8.290 nan 0.000 0.520 273 A N 0.495 123.168 122.820 -0.245 0.000 2.524 273 A HA 0.560 4.880 4.320 0.000 0.000 0.250 273 A C 0.495 177.932 177.584 -0.244 0.000 1.078 273 A CA 1.004 52.760 52.037 -0.468 0.000 0.761 273 A CB 0.178 18.484 19.000 -1.157 0.000 1.012 273 A HN 0.488 nan 8.150 nan 0.000 0.500 274 K N 1.587 121.947 120.400 -0.067 0.000 2.426 274 K HA 0.359 4.679 4.320 0.000 0.000 0.251 274 K C -0.220 176.432 176.600 0.086 0.000 0.941 274 K CA -0.938 55.352 56.287 0.005 0.000 0.808 274 K CB 1.507 34.026 32.500 0.033 0.000 1.265 274 K HN 0.722 nan 8.250 nan 0.000 0.432 275 N N 1.777 120.513 118.700 0.059 0.000 2.727 275 N HA -0.186 4.555 4.740 0.000 0.000 0.251 275 N C -1.014 174.579 175.510 0.138 0.000 1.040 275 N CA 0.308 53.408 53.050 0.083 0.000 0.712 275 N CB -1.196 37.342 38.487 0.084 0.000 0.912 275 N HN 0.568 nan 8.380 nan 0.000 0.545 276 I N 0.725 121.371 120.570 0.126 0.000 2.618 276 I HA 0.027 4.198 4.170 0.000 0.000 0.284 276 I C 1.050 177.244 176.117 0.128 0.000 1.146 276 I CA 0.499 61.914 61.300 0.193 0.000 1.425 276 I CB 0.400 38.465 38.000 0.109 0.000 1.383 276 I HN 0.145 nan 8.210 nan 0.000 0.562 277 R N 5.097 125.676 120.500 0.133 0.000 2.686 277 R HA 0.571 4.912 4.340 0.000 0.000 0.283 277 R C -1.398 174.905 176.300 0.006 0.000 0.978 277 R CA -1.055 55.080 56.100 0.057 0.000 0.897 277 R CB 2.416 32.742 30.300 0.043 0.000 1.192 277 R HN 0.377 nan 8.270 nan 0.000 0.457 278 L N 2.189 123.393 121.223 -0.030 0.000 2.295 278 L HA 0.443 4.783 4.340 0.000 0.000 0.285 278 L C -0.994 175.787 176.870 -0.148 0.000 1.035 278 L CA -0.083 54.699 54.840 -0.097 0.000 0.806 278 L CB 0.981 43.030 42.059 -0.017 0.000 1.214 278 L HN 0.377 nan 8.230 nan 0.000 0.426 279 K N 5.469 125.661 120.400 -0.347 0.000 2.244 279 K HA 0.332 4.653 4.320 0.000 0.000 0.260 279 K C -1.738 174.709 176.600 -0.256 0.000 0.951 279 K CA -0.525 55.528 56.287 -0.390 0.000 0.826 279 K CB 2.175 34.203 32.500 -0.787 0.000 1.108 279 K HN 0.631 nan 8.250 nan 0.000 0.433 280 Y N 3.115 123.319 120.300 -0.159 0.000 2.346 280 Y HA 0.427 4.977 4.550 0.000 0.000 0.332 280 Y C -1.086 174.849 175.900 0.059 0.000 0.985 280 Y CA -0.907 57.193 58.100 -0.001 0.000 1.112 280 Y CB 0.951 39.478 38.460 0.111 0.000 1.170 280 Y HN 0.489 nan 8.280 nan 0.000 0.447 281 I N 7.806 128.185 120.570 -0.318 0.000 2.382 281 I HA 0.508 4.678 4.170 0.000 0.000 0.285 281 I C -1.186 174.746 176.117 -0.308 0.000 1.007 281 I CA -0.999 60.181 61.300 -0.199 0.000 1.142 281 I CB 1.596 39.559 38.000 -0.062 0.000 1.289 281 I HN 0.422 nan 8.210 nan 0.000 0.453 282 V N 5.974 125.787 119.914 -0.169 0.000 2.760 282 V HA 0.758 4.878 4.120 0.000 0.000 0.309 282 V C -0.544 175.612 176.094 0.104 0.000 1.077 282 V CA 0.004 62.273 62.300 -0.052 0.000 0.910 282 V CB 2.581 34.393 31.823 -0.017 0.000 1.008 282 V HN 0.847 nan 8.190 nan 0.000 0.424 283 T N 2.489 117.106 114.554 0.105 0.000 2.912 283 T HA 0.799 5.149 4.350 0.000 0.000 0.299 283 T C -0.141 174.364 174.700 -0.325 0.000 1.052 283 T CA -0.188 61.901 62.100 -0.020 0.000 0.996 283 T CB 1.597 70.343 68.868 -0.203 0.000 1.070 283 T HN 1.223 nan 8.240 nan 0.000 0.465 284 G N 1.312 109.659 108.800 -0.754 0.000 2.389 284 G HA2 0.661 4.621 3.960 0.000 0.000 0.328 284 G HA3 0.661 4.621 3.960 0.000 0.000 0.328 284 G C -0.959 173.111 174.900 -1.383 0.000 1.133 284 G CA -0.575 43.514 45.100 -1.686 0.000 0.891 284 G HN 0.847 nan 8.290 nan 0.000 0.485 285 H N -0.497 118.002 119.070 -0.951 0.000 2.949 285 H HA 0.655 5.211 4.556 0.000 0.000 0.356 285 H C 0.125 175.118 175.328 -0.559 0.000 1.212 285 H CA -0.020 55.605 56.048 -0.704 0.000 1.136 285 H CB 2.451 31.584 29.762 -1.050 0.000 1.869 285 H HN 1.248 nan 8.280 nan 0.000 0.556 286 G N -0.281 108.404 108.800 -0.192 0.000 2.491 286 G HA2 -0.044 3.916 3.960 0.000 0.000 0.508 286 G HA3 -0.044 3.916 3.960 0.000 0.000 0.508 286 G C 0.510 175.334 174.900 -0.126 0.000 1.143 286 G CA -0.241 44.838 45.100 -0.034 0.000 1.277 286 G HN 0.919 nan 8.290 nan 0.000 0.599 287 G N 1.652 110.485 108.800 0.055 0.000 3.279 287 G HA2 0.419 4.379 3.960 0.000 0.000 0.230 287 G HA3 0.419 4.379 3.960 0.000 0.000 0.230 287 G C 0.735 175.842 174.900 0.345 0.000 1.230 287 G CA 0.484 45.667 45.100 0.139 0.000 0.891 287 G HN 1.118 nan 8.290 nan 0.000 0.518 288 H N -1.868 117.334 119.070 0.221 0.000 2.517 288 H HA 0.484 5.040 4.556 0.000 0.000 0.346 288 H C -0.279 175.184 175.328 0.225 0.000 1.222 288 H CA -0.883 55.282 56.048 0.195 0.000 1.314 288 H CB 0.715 30.537 29.762 0.100 0.000 1.609 288 H HN -0.097 nan 8.280 nan 0.000 0.571 289 S N -0.245 115.559 115.700 0.174 0.000 2.515 289 S HA 0.293 4.763 4.470 0.000 0.000 0.285 289 S C 1.288 175.917 174.600 0.048 0.000 1.265 289 S CA 0.762 58.989 58.200 0.046 0.000 1.079 289 S CB -1.079 62.125 63.200 0.006 0.000 0.877 289 S HN 1.112 nan 8.310 nan 0.000 0.493 290 G N 3.372 112.180 108.800 0.013 0.000 2.143 290 G HA2 -0.169 3.792 3.960 0.000 0.000 0.249 290 G HA3 -0.169 3.792 3.960 0.000 0.000 0.249 290 G C 0.447 175.315 174.900 -0.053 0.000 0.981 290 G CA -0.025 45.089 45.100 0.024 0.000 0.665 290 G HN 1.192 nan 8.290 nan 0.000 0.528 291 G N -0.786 107.822 108.800 -0.320 0.000 2.537 291 G HA2 0.471 4.431 3.960 0.000 0.000 0.273 291 G HA3 0.471 4.431 3.960 0.000 0.000 0.273 291 G C 0.504 175.291 174.900 -0.189 0.000 1.189 291 G CA 0.310 45.086 45.100 -0.541 0.000 0.881 291 G HN 0.030 nan 8.290 nan 0.000 0.535 292 D N -0.844 119.464 120.400 -0.153 0.000 2.378 292 D HA -0.089 4.552 4.640 0.000 0.000 0.222 292 D C 1.895 177.966 176.300 -0.382 0.000 0.980 292 D CA 0.642 54.550 54.000 -0.154 0.000 0.907 292 D CB 0.259 40.962 40.800 -0.162 0.000 0.899 292 D HN 0.755 nan 8.370 nan 0.000 0.527 293 E N -0.705 119.214 120.200 -0.469 0.000 2.152 293 E HA -0.126 4.224 4.350 0.000 0.000 0.192 293 E C 0.650 176.833 176.600 -0.694 0.000 0.983 293 E CA 0.783 56.769 56.400 -0.690 0.000 0.818 293 E CB 0.085 29.252 29.700 -0.888 0.000 0.758 293 E HN 0.179 nan 8.360 nan 0.000 0.467 294 F N -0.060 119.831 119.950 -0.098 0.000 2.688 294 F HA 0.301 4.828 4.527 0.000 0.000 0.310 294 F C -0.223 175.730 175.800 0.255 0.000 1.098 294 F CA -0.320 57.686 58.000 0.010 0.000 1.228 294 F CB 1.285 40.260 39.000 -0.043 0.000 1.042 294 F HN -0.206 nan 8.300 nan 0.000 0.557 295 V N 0.478 120.605 119.914 0.354 0.000 2.735 295 V HA 0.312 4.432 4.120 0.000 0.000 0.310 295 V C -0.269 175.925 176.094 0.165 0.000 1.061 295 V CA -1.167 61.264 62.300 0.218 0.000 0.913 295 V CB 2.211 34.103 31.823 0.115 0.000 1.005 295 V HN -0.011 nan 8.190 nan 0.000 0.428 296 Q N 3.919 123.601 119.800 -0.197 0.000 2.304 296 Q HA 0.392 4.733 4.340 0.000 0.000 0.260 296 Q C -0.843 175.123 176.000 -0.057 0.000 0.965 296 Q CA -0.161 55.473 55.803 -0.283 0.000 0.898 296 Q CB 0.879 29.240 28.738 -0.629 0.000 1.196 296 Q HN 0.372 nan 8.270 nan 0.000 0.402 297 K N 2.737 123.160 120.400 0.039 0.000 2.507 297 K HA 0.317 4.637 4.320 0.000 0.000 0.251 297 K C -0.897 175.565 176.600 -0.230 0.000 0.943 297 K CA -0.689 55.564 56.287 -0.056 0.000 0.794 297 K CB 2.370 34.897 32.500 0.044 0.000 1.188 297 K HN 0.522 nan 8.250 nan 0.000 0.428 298 R N 2.268 122.619 120.500 -0.248 0.000 2.491 298 R HA 0.158 4.498 4.340 0.000 0.000 0.283 298 R C -0.475 175.573 176.300 -0.421 0.000 1.072 298 R CA 0.113 56.036 56.100 -0.294 0.000 1.048 298 R CB 0.487 30.668 30.300 -0.198 0.000 0.983 298 R HN 0.546 nan 8.270 nan 0.000 0.450 299 N N 4.623 123.011 118.700 -0.521 0.000 2.408 299 N HA 0.259 4.999 4.740 0.000 0.000 0.280 299 N C -1.230 174.070 175.510 -0.351 0.000 1.002 299 N CA -0.557 52.178 53.050 -0.526 0.000 0.907 299 N CB 1.492 39.595 38.487 -0.641 0.000 1.161 299 N HN 0.314 nan 8.380 nan 0.000 0.488 300 I N 3.541 123.942 120.570 -0.283 0.000 2.382 300 I HA 0.353 4.523 4.170 0.000 0.000 0.285 300 I C -0.580 175.396 176.117 -0.235 0.000 1.007 300 I CA -0.399 60.783 61.300 -0.197 0.000 1.142 300 I CB 1.128 39.041 38.000 -0.145 0.000 1.289 300 I HN 0.346 nan 8.210 nan 0.000 0.453 301 I N 4.913 125.334 120.570 -0.249 0.000 2.412 301 I HA 0.586 4.756 4.170 0.000 0.000 0.296 301 I C 0.068 176.060 176.117 -0.208 0.000 0.987 301 I CA 0.174 61.279 61.300 -0.325 0.000 1.180 301 I CB 1.754 39.496 38.000 -0.430 0.000 1.340 301 I HN 0.452 nan 8.210 nan 0.000 0.455 302 S N 3.811 119.364 115.700 -0.244 0.000 2.570 302 S HA 0.782 5.252 4.470 0.000 0.000 0.286 302 S C -0.916 173.685 174.600 0.001 0.000 1.099 302 S CA -0.740 57.404 58.200 -0.093 0.000 0.913 302 S CB 2.321 65.475 63.200 -0.075 0.000 1.085 302 S HN 0.251 nan 8.310 nan 0.000 0.480 303 V N 2.141 122.124 119.914 0.116 0.000 2.540 303 V HA 0.384 4.504 4.120 0.000 0.000 0.302 303 V C -0.597 175.595 176.094 0.164 0.000 1.035 303 V CA -0.658 61.786 62.300 0.240 0.000 0.873 303 V CB 1.502 33.504 31.823 0.299 0.000 0.992 303 V HN 1.012 nan 8.190 nan 0.000 0.428 304 D N 4.112 124.614 120.400 0.170 0.000 2.737 304 D HA -0.215 4.425 4.640 0.000 0.000 0.233 304 D C 1.342 177.678 176.300 0.059 0.000 1.155 304 D CA 1.905 55.968 54.000 0.105 0.000 0.667 304 D CB -1.043 39.835 40.800 0.130 0.000 1.060 304 D HN 1.404 nan 8.370 nan 0.000 0.427 305 G N -1.889 106.937 108.800 0.045 0.000 2.268 305 G HA2 -0.242 3.718 3.960 0.000 0.000 0.240 305 G HA3 -0.242 3.718 3.960 0.000 0.000 0.240 305 G C 0.549 175.456 174.900 0.011 0.000 1.010 305 G CA 1.054 46.164 45.100 0.017 0.000 0.618 305 G HN 1.035 nan 8.290 nan 0.000 0.516 306 K N 1.463 121.879 120.400 0.026 0.000 2.258 306 K HA 0.660 4.980 4.320 0.000 0.000 0.284 306 K C 0.351 176.958 176.600 0.012 0.000 1.051 306 K CA 0.149 56.447 56.287 0.019 0.000 0.923 306 K CB 0.247 32.765 32.500 0.030 0.000 1.046 306 K HN 0.616 nan 8.250 nan 0.000 0.474 307 E N 1.230 121.427 120.200 -0.005 0.000 2.415 307 E HA 0.091 4.441 4.350 0.000 0.000 0.263 307 E C 0.957 177.556 176.600 -0.002 0.000 0.995 307 E CA 0.343 56.732 56.400 -0.018 0.000 0.915 307 E CB 0.947 30.633 29.700 -0.024 0.000 0.951 307 E HN 0.558 nan 8.360 nan 0.000 0.449 308 V N 1.223 121.135 119.914 -0.003 0.000 3.612 308 V HA 0.319 4.439 4.120 0.000 0.000 0.268 308 V C 0.344 176.433 176.094 -0.008 0.000 1.365 308 V CA -0.048 62.259 62.300 0.011 0.000 1.044 308 V CB 0.150 32.000 31.823 0.046 0.000 0.820 308 V HN 0.393 nan 8.190 nan 0.000 0.444 309 L N 1.604 122.813 121.223 -0.024 0.000 2.445 309 L HA 0.681 5.021 4.340 0.000 0.000 0.262 309 L C -1.367 175.535 176.870 0.054 0.000 0.974 309 L CA -0.331 54.509 54.840 -0.000 0.000 0.822 309 L CB 2.419 44.456 42.059 -0.037 0.000 1.339 309 L HN 0.178 nan 8.230 nan 0.000 0.409 310 N N 3.066 121.863 118.700 0.162 0.000 2.699 310 N HA 0.473 5.214 4.740 0.000 0.000 0.271 310 N C -1.766 173.905 175.510 0.268 0.000 1.216 310 N CA -0.206 52.924 53.050 0.133 0.000 0.844 310 N CB 1.432 39.939 38.487 0.033 0.000 1.462 310 N HN 0.447 nan 8.380 nan 0.000 0.555 311 F N 1.186 121.101 119.950 -0.059 0.000 2.741 311 F HA 0.621 5.148 4.527 0.000 0.000 0.311 311 F C -1.617 174.181 175.800 -0.004 0.000 1.149 311 F CA -1.166 56.825 58.000 -0.015 0.000 0.930 311 F CB 0.855 39.868 39.000 0.021 0.000 1.312 311 F HN 0.064 nan 8.300 nan 0.000 0.450 312 I N 3.142 123.706 120.570 -0.010 0.000 2.297 312 I HA 0.341 4.511 4.170 0.000 0.000 0.291 312 I C -2.388 173.787 176.117 0.097 0.000 1.033 312 I CA -1.841 59.406 61.300 -0.089 0.000 1.253 312 I CB 1.326 39.298 38.000 -0.048 0.000 1.396 312 I HN 0.306 nan 8.210 nan 0.000 0.476 313 P HA 0.081 nan 4.420 nan 0.000 0.276 313 P C -1.074 176.506 177.300 0.467 0.000 1.264 313 P CA -0.005 63.277 63.100 0.304 0.000 0.769 313 P CB 0.293 32.136 31.700 0.238 0.000 0.840 314 W N 4.721 126.112 121.300 0.153 0.000 3.363 314 W HA 0.364 5.024 4.660 0.000 0.000 0.306 314 W C -1.510 175.055 176.519 0.077 0.000 1.253 314 W CA -0.662 56.731 57.345 0.081 0.000 1.195 314 W CB 2.218 31.720 29.460 0.069 0.000 1.366 314 W HN 0.179 nan 8.180 nan 0.000 0.551 315 R N 2.745 122.940 120.500 -0.508 0.000 2.561 315 R HA 0.222 4.562 4.340 0.000 0.000 0.297 315 R C -0.451 175.552 176.300 -0.496 0.000 0.969 315 R CA -0.588 55.315 56.100 -0.329 0.000 0.879 315 R CB 2.040 32.203 30.300 -0.228 0.000 1.178 315 R HN 0.274 nan 8.270 nan 0.000 0.445 316 D N 0.983 121.313 120.400 -0.116 0.000 2.440 316 D HA -0.001 4.640 4.640 0.000 0.000 0.216 316 D C -0.066 176.260 176.300 0.043 0.000 1.150 316 D CA 0.397 54.399 54.000 0.004 0.000 0.832 316 D CB 0.652 41.557 40.800 0.176 0.000 0.992 316 D HN 0.531 nan 8.370 nan 0.000 0.502 317 D N -1.072 119.360 120.400 0.053 0.000 2.623 317 D HA 0.014 4.654 4.640 0.000 0.000 0.252 317 D C 1.105 177.537 176.300 0.220 0.000 1.294 317 D CA -0.296 53.781 54.000 0.127 0.000 0.824 317 D CB -0.960 39.931 40.800 0.151 0.000 1.070 317 D HN -0.089 nan 8.370 nan 0.000 0.487 318 c N 0.364 119.059 118.600 0.158 0.000 2.437 318 c HA 0.199 4.769 4.570 0.000 0.000 0.283 318 c C 2.689 176.977 174.090 0.330 0.000 1.424 318 c CA 0.852 57.326 56.329 0.242 0.000 1.782 318 c CB -1.135 41.395 42.510 0.033 0.000 1.833 318 c HN 0.583 nan 8.230 nan 0.000 0.532 319 A N 1.327 124.283 122.820 0.227 0.000 2.067 319 A HA -0.103 4.217 4.320 0.000 0.000 0.219 319 A C 2.246 179.963 177.584 0.222 0.000 1.158 319 A CA 1.777 53.940 52.037 0.211 0.000 0.661 319 A CB -0.579 18.492 19.000 0.119 0.000 0.801 319 A HN 0.696 nan 8.150 nan 0.000 0.452 320 S N -1.089 114.737 115.700 0.210 0.000 2.447 320 S HA -0.054 4.416 4.470 0.000 0.000 0.233 320 S C 1.090 175.745 174.600 0.092 0.000 1.006 320 S CA 0.867 59.126 58.200 0.098 0.000 0.957 320 S CB -0.672 62.530 63.200 0.004 0.000 0.773 320 S HN 0.395 nan 8.310 nan 0.000 0.507 321 F N 1.364 121.488 119.950 0.289 0.000 2.692 321 F HA 0.479 5.006 4.527 0.000 0.000 0.303 321 F C 2.106 178.177 175.800 0.452 0.000 1.114 321 F CA -0.667 57.613 58.000 0.467 0.000 1.361 321 F CB -0.087 39.142 39.000 0.382 0.000 1.063 321 F HN 0.082 nan 8.300 nan 0.000 0.550 322 R N 2.013 122.774 120.500 0.436 0.000 2.083 322 R HA -0.179 4.161 4.340 0.000 0.000 0.237 322 R C 2.330 178.867 176.300 0.395 0.000 1.137 322 R CA 1.844 58.179 56.100 0.391 0.000 0.951 322 R CB -0.438 30.066 30.300 0.339 0.000 0.851 322 R HN 0.381 nan 8.270 nan 0.000 0.434 323 R N -0.897 119.717 120.500 0.190 0.000 2.285 323 R HA -0.077 4.263 4.340 0.000 0.000 0.213 323 R C 0.882 177.263 176.300 0.135 0.000 1.068 323 R CA 1.316 57.472 56.100 0.093 0.000 1.004 323 R CB -0.398 29.769 30.300 -0.222 0.000 0.873 323 R HN 0.237 nan 8.270 nan 0.000 0.467 324 F N 0.747 120.912 119.950 0.358 0.000 2.765 324 F HA 0.264 4.791 4.527 0.000 0.000 0.302 324 F C 0.299 176.250 175.800 0.252 0.000 1.111 324 F CA -0.241 57.934 58.000 0.291 0.000 1.359 324 F CB 0.230 39.405 39.000 0.292 0.000 1.097 324 F HN -0.027 nan 8.300 nan 0.000 0.577 325 N N 1.651 120.587 118.700 0.394 0.000 2.841 325 N HA 0.158 4.898 4.740 0.000 0.000 0.257 325 N C -2.155 173.240 175.510 -0.193 0.000 1.396 325 N CA -0.924 52.272 53.050 0.244 0.000 0.823 325 N CB 1.090 39.824 38.487 0.412 0.000 1.162 325 N HN 0.008 nan 8.380 nan 0.000 0.503 326 P HA -0.011 nan 4.420 nan 0.000 0.220 326 P C 0.844 177.718 177.300 -0.710 0.000 1.152 326 P CA 0.721 62.927 63.100 -1.490 0.000 0.812 326 P CB 0.512 31.297 31.700 -1.525 0.000 0.792 327 A N -0.533 122.033 122.820 -0.423 0.000 2.337 327 A HA 0.148 4.468 4.320 0.000 0.000 0.227 327 A C 1.083 178.371 177.584 -0.494 0.000 1.259 327 A CA 0.100 51.861 52.037 -0.460 0.000 0.870 327 A CB -1.197 17.446 19.000 -0.595 0.000 0.927 327 A HN 0.152 nan 8.150 nan 0.000 0.497 328 T N 0.274 114.510 114.554 -0.531 0.000 2.926 328 T HA 0.426 4.776 4.350 0.000 0.000 0.307 328 T C 0.860 175.127 174.700 -0.721 0.000 1.059 328 T CA 0.372 61.888 62.100 -0.973 0.000 1.122 328 T CB 0.503 68.987 68.868 -0.640 0.000 0.972 328 T HN 0.470 nan 8.240 nan 0.000 0.545 329 G N 2.363 110.666 108.800 -0.829 0.000 2.594 329 G HA2 0.496 4.456 3.960 0.000 0.000 0.243 329 G HA3 0.496 4.456 3.960 0.000 0.000 0.243 329 G C -0.927 173.521 174.900 -0.752 0.000 1.229 329 G CA -0.440 44.238 45.100 -0.704 0.000 0.843 329 G HN 0.787 nan 8.290 nan 0.000 0.578 330 V N 1.446 120.928 119.914 -0.720 0.000 2.841 330 V HA 0.569 4.689 4.120 0.000 0.000 0.310 330 V C -0.793 174.957 176.094 -0.574 0.000 1.090 330 V CA -0.904 61.077 62.300 -0.531 0.000 0.930 330 V CB 2.081 33.763 31.823 -0.236 0.000 1.014 330 V HN 0.793 nan 8.190 nan 0.000 0.425 331 W N 2.934 124.217 121.300 -0.028 0.000 2.820 331 W HA 0.718 5.378 4.660 0.000 0.000 0.350 331 W C -0.941 175.573 176.519 -0.009 0.000 1.116 331 W CA -0.854 56.479 57.345 -0.020 0.000 1.146 331 W CB 1.840 31.285 29.460 -0.026 0.000 1.433 331 W HN 0.314 nan 8.180 nan 0.000 0.561 332 L N 3.426 124.793 121.223 0.240 0.000 2.309 332 L HA 0.505 4.845 4.340 0.000 0.000 0.282 332 L C -0.336 176.605 176.870 0.118 0.000 1.036 332 L CA -0.903 54.020 54.840 0.138 0.000 0.806 332 L CB 1.241 43.352 42.059 0.086 0.000 1.220 332 L HN 0.072 nan 8.230 nan 0.000 0.429 333 I N 2.825 123.447 120.570 0.087 0.000 2.447 333 I HA 0.316 4.486 4.170 0.000 0.000 0.287 333 I C -0.092 176.048 176.117 0.039 0.000 1.023 333 I CA -0.744 60.587 61.300 0.052 0.000 1.083 333 I CB 1.786 39.814 38.000 0.046 0.000 1.245 333 I HN 0.568 nan 8.210 nan 0.000 0.434 334 K N 5.642 126.058 120.400 0.026 0.000 2.350 334 K HA 0.451 4.771 4.320 0.000 0.000 0.279 334 K C -0.005 176.608 176.600 0.021 0.000 1.027 334 K CA -0.245 56.056 56.287 0.023 0.000 0.969 334 K CB 1.320 33.831 32.500 0.017 0.000 0.954 334 K HN 0.512 nan 8.250 nan 0.000 0.474 335 R N 2.701 123.216 120.500 0.024 0.000 2.566 335 R HA 0.179 4.519 4.340 0.000 0.000 0.271 335 R C -1.731 174.588 176.300 0.031 0.000 1.071 335 R CA -0.874 55.242 56.100 0.026 0.000 0.915 335 R CB 0.854 31.170 30.300 0.028 0.000 1.228 335 R HN 0.403 nan 8.270 nan 0.000 0.449 336 L N 3.905 125.147 121.223 0.033 0.000 2.407 336 L HA 0.494 4.834 4.340 0.000 0.000 0.282 336 L C -0.849 176.054 176.870 0.055 0.000 1.110 336 L CA 0.358 55.224 54.840 0.043 0.000 0.863 336 L CB 0.642 42.722 42.059 0.036 0.000 1.207 336 L HN 0.701 nan 8.230 nan 0.000 0.454 337 A N 3.806 126.673 122.820 0.078 0.000 2.318 337 A HA 0.652 4.972 4.320 0.000 0.000 0.324 337 A C -0.095 177.594 177.584 0.175 0.000 1.170 337 A CA -0.448 51.648 52.037 0.098 0.000 0.810 337 A CB 1.023 20.068 19.000 0.075 0.000 1.198 337 A HN 0.698 nan 8.150 nan 0.000 0.484 338 S N 1.568 117.351 115.700 0.137 0.000 2.584 338 S HA 0.741 5.211 4.470 0.000 0.000 0.273 338 S C -0.529 174.206 174.600 0.225 0.000 1.311 338 S CA -0.051 58.226 58.200 0.129 0.000 1.034 338 S CB 0.209 63.438 63.200 0.048 0.000 0.939 338 S HN 1.453 nan 8.310 nan 0.000 0.513 339 Y N 0.929 121.232 120.300 0.006 0.000 2.788 339 Y HA 0.605 5.155 4.550 0.000 0.000 0.335 339 Y C -1.680 174.223 175.900 0.005 0.000 1.287 339 Y CA -1.390 56.714 58.100 0.006 0.000 1.068 339 Y CB 0.561 39.026 38.460 0.009 0.000 1.340 339 Y HN 0.452 nan 8.280 nan 0.000 0.449 340 I N 2.831 123.473 120.570 0.121 0.000 2.306 340 I HA 0.574 4.744 4.170 0.000 0.000 0.288 340 I C 0.576 176.767 176.117 0.124 0.000 1.036 340 I CA -0.312 60.993 61.300 0.009 0.000 1.221 340 I CB 0.764 38.792 38.000 0.047 0.000 1.385 340 I HN 0.884 nan 8.210 nan 0.000 0.472 341 G N 3.604 112.364 108.800 -0.067 0.000 2.568 341 G HA2 0.157 4.117 3.960 0.000 0.000 0.293 341 G HA3 0.157 4.117 3.960 0.000 0.000 0.293 341 G C 0.610 175.542 174.900 0.053 0.000 1.347 341 G CA -0.316 44.856 45.100 0.120 0.000 1.039 341 G HN 0.688 nan 8.290 nan 0.000 0.523 342 E N -0.778 119.463 120.200 0.068 0.000 2.153 342 E HA -0.087 4.263 4.350 0.000 0.000 0.194 342 E C 1.826 178.432 176.600 0.010 0.000 0.988 342 E CA 1.513 57.935 56.400 0.037 0.000 0.811 342 E CB -0.094 29.629 29.700 0.039 0.000 0.746 342 E HN 0.429 nan 8.360 nan 0.000 0.466 343 K N 0.853 121.249 120.400 -0.006 0.000 2.814 343 K HA 0.391 4.711 4.320 0.000 0.000 0.213 343 K C 0.330 176.902 176.600 -0.048 0.000 1.113 343 K CA 0.494 56.768 56.287 -0.022 0.000 1.145 343 K CB -0.089 32.401 32.500 -0.018 0.000 0.948 343 K HN 0.429 nan 8.250 nan 0.000 0.464 344 G N -1.509 107.259 108.800 -0.053 0.000 2.545 344 G HA2 0.240 4.200 3.960 0.000 0.000 0.216 344 G HA3 0.240 4.200 3.960 0.000 0.000 0.216 344 G C 0.448 175.270 174.900 -0.131 0.000 1.314 344 G CA -0.022 45.036 45.100 -0.070 0.000 0.906 344 G HN 1.756 nan 8.290 nan 0.000 0.563 345 Y N 0.102 120.329 120.300 -0.121 0.000 2.632 345 Y HA 0.547 5.097 4.550 0.000 0.000 0.329 345 Y C 1.297 177.061 175.900 -0.227 0.000 1.174 345 Y CA 1.033 59.035 58.100 -0.164 0.000 1.469 345 Y CB 0.022 38.424 38.460 -0.097 0.000 1.242 345 Y HN 1.325 nan 8.280 nan 0.000 0.540 346 T N 2.718 117.031 114.554 -0.400 0.000 2.816 346 T HA 0.578 4.928 4.350 0.000 0.000 0.299 346 T C -0.917 173.546 174.700 -0.396 0.000 1.230 346 T CA -0.352 61.498 62.100 -0.417 0.000 1.007 346 T CB 2.195 70.728 68.868 -0.558 0.000 1.289 346 T HN 0.898 nan 8.240 nan 0.000 0.508 347 E N 0.447 120.561 120.200 -0.144 0.000 2.392 347 E HA 0.782 5.132 4.350 0.000 0.000 0.269 347 E C -1.359 175.357 176.600 0.193 0.000 0.924 347 E CA -1.091 55.347 56.400 0.064 0.000 0.784 347 E CB 2.818 32.543 29.700 0.041 0.000 1.292 347 E HN 0.585 nan 8.360 nan 0.000 0.447 348 K N 0.797 121.336 120.400 0.231 0.000 2.622 348 K HA 0.111 4.431 4.320 0.000 0.000 0.273 348 K C -1.776 174.884 176.600 0.100 0.000 0.957 348 K CA -0.526 55.867 56.287 0.176 0.000 0.861 348 K CB 2.291 34.938 32.500 0.246 0.000 1.405 348 K HN 0.642 nan 8.250 nan 0.000 0.406 349 E N 2.844 123.081 120.200 0.060 0.000 2.259 349 E HA 0.288 4.638 4.350 0.000 0.000 0.281 349 E C -0.552 176.060 176.600 0.019 0.000 1.037 349 E CA -0.675 55.748 56.400 0.038 0.000 0.854 349 E CB 0.940 30.657 29.700 0.030 0.000 1.051 349 E HN 0.400 nan 8.360 nan 0.000 0.409 350 V N 0.988 120.910 119.914 0.012 0.000 3.046 350 V HA 0.498 4.619 4.120 0.000 0.000 0.316 350 V C -0.459 175.641 176.094 0.011 0.000 1.104 350 V CA -0.942 61.355 62.300 -0.004 0.000 1.006 350 V CB 1.904 33.711 31.823 -0.026 0.000 1.058 350 V HN 0.670 nan 8.190 nan 0.000 0.440 351 E N 1.322 121.528 120.200 0.011 0.000 2.079 351 E HA 0.277 4.627 4.350 0.000 0.000 0.252 351 E C -0.641 175.980 176.600 0.035 0.000 0.992 351 E CA -0.071 56.344 56.400 0.025 0.000 0.829 351 E CB 1.082 30.796 29.700 0.023 0.000 1.158 351 E HN 0.796 nan 8.360 nan 0.000 0.435 352 E N 3.941 124.168 120.200 0.046 0.000 2.223 352 E HA 0.133 4.483 4.350 0.000 0.000 0.282 352 E C -2.312 174.342 176.600 0.090 0.000 1.046 352 E CA -2.275 54.165 56.400 0.066 0.000 0.857 352 E CB 0.665 30.404 29.700 0.066 0.000 1.055 352 E HN 0.096 nan 8.360 nan 0.000 0.409 353 P HA 0.032 nan 4.420 nan 0.000 0.271 353 P C -1.217 176.170 177.300 0.145 0.000 1.216 353 P CA -0.167 62.995 63.100 0.103 0.000 0.771 353 P CB 0.513 32.252 31.700 0.066 0.000 0.864 354 L N 3.005 124.331 121.223 0.172 0.000 2.376 354 L HA 0.725 5.065 4.340 0.000 0.000 0.275 354 L C -0.763 176.237 176.870 0.216 0.000 0.987 354 L CA -0.778 54.191 54.840 0.215 0.000 0.828 354 L CB 1.371 43.577 42.059 0.245 0.000 1.249 354 L HN 0.384 nan 8.230 nan 0.000 0.409 355 A N 2.901 125.814 122.820 0.155 0.000 2.304 355 A HA 0.499 4.819 4.320 0.000 0.000 0.301 355 A C 1.105 178.753 177.584 0.107 0.000 1.132 355 A CA 0.297 52.352 52.037 0.029 0.000 0.819 355 A CB 1.151 20.182 19.000 0.051 0.000 1.094 355 A HN 0.925 nan 8.150 nan 0.000 0.492 356 S N 0.987 116.641 115.700 -0.077 0.000 2.383 356 S HA -0.184 4.286 4.470 0.000 0.000 0.229 356 S C 2.061 176.815 174.600 0.257 0.000 1.030 356 S CA 2.508 60.808 58.200 0.167 0.000 1.002 356 S CB -0.551 62.649 63.200 0.000 0.000 0.829 356 S HN 1.437 nan 8.310 nan 0.000 0.467 357 S N 0.534 116.359 115.700 0.209 0.000 2.447 357 S HA -0.070 4.400 4.470 0.000 0.000 0.233 357 S C 1.362 176.110 174.600 0.247 0.000 1.006 357 S CA 1.084 59.491 58.200 0.345 0.000 0.957 357 S CB -0.510 62.936 63.200 0.409 0.000 0.773 357 S HN 0.526 nan 8.310 nan 0.000 0.507 358 D N 1.461 121.987 120.400 0.210 0.000 2.224 358 D HA 0.143 4.783 4.640 0.000 0.000 0.205 358 D C 0.678 177.049 176.300 0.119 0.000 0.965 358 D CA 0.276 54.382 54.000 0.178 0.000 0.852 358 D CB -0.260 40.644 40.800 0.173 0.000 0.947 358 D HN 0.440 nan 8.370 nan 0.000 0.494 359 L N 1.163 122.458 121.223 0.119 0.000 2.483 359 L HA 0.018 4.359 4.340 0.000 0.000 0.276 359 L C 0.826 177.675 176.870 -0.035 0.000 1.213 359 L CA -0.009 54.867 54.840 0.059 0.000 0.843 359 L CB 0.490 42.581 42.059 0.053 0.000 1.107 359 L HN -0.221 nan 8.230 nan 0.000 0.487 360 S N 2.436 118.083 115.700 -0.088 0.000 2.564 360 S HA 0.441 4.911 4.470 0.000 0.000 0.278 360 S C -0.056 174.146 174.600 -0.663 0.000 1.333 360 S CA -0.495 57.476 58.200 -0.383 0.000 1.048 360 S CB 0.803 63.881 63.200 -0.203 0.000 0.900 360 S HN 0.479 nan 8.310 nan 0.000 0.505 361 R N 0.611 120.419 120.500 -1.154 0.000 2.855 361 R HA 0.386 4.726 4.340 0.000 0.000 0.266 361 R C -0.711 174.891 176.300 -1.164 0.000 1.034 361 R CA -0.753 54.650 56.100 -1.161 0.000 0.944 361 R CB 1.288 30.767 30.300 -1.369 0.000 1.219 361 R HN 0.470 nan 8.270 nan 0.000 0.474 362 S N 2.498 117.822 115.700 -0.625 0.000 4.051 362 S HA 0.023 4.493 4.470 0.000 0.000 0.215 362 S C 0.182 174.769 174.600 -0.021 0.000 1.289 362 S CA 0.251 58.405 58.200 -0.078 0.000 0.907 362 S CB -0.748 62.425 63.200 -0.046 0.000 1.603 362 S HN 0.720 nan 8.310 nan 0.000 0.453 363 N N 1.417 120.085 118.700 -0.054 0.000 2.937 363 N HA -0.104 4.636 4.740 0.000 0.000 0.248 363 N C -0.726 174.881 175.510 0.161 0.000 1.069 363 N CA 1.290 54.407 53.050 0.111 0.000 0.822 363 N CB -1.309 37.328 38.487 0.251 0.000 1.122 363 N HN 0.816 nan 8.380 nan 0.000 0.554 364 W N -1.648 119.517 121.300 -0.225 0.000 2.989 364 W HA 0.677 5.337 4.660 0.000 0.000 0.344 364 W C -1.085 175.249 176.519 -0.308 0.000 1.233 364 W CA -0.670 56.526 57.345 -0.249 0.000 1.187 364 W CB 0.317 29.627 29.460 -0.250 0.000 1.443 364 W HN 0.017 nan 8.180 nan 0.000 0.573 365 c N 0.728 119.241 118.600 -0.146 0.000 2.889 365 c HA 0.620 5.190 4.570 0.000 0.000 0.307 365 c C -2.348 171.736 174.090 -0.010 0.000 1.251 365 c CA -1.477 54.640 56.329 -0.353 0.000 1.593 365 c CB 2.172 44.237 42.510 -0.741 0.000 2.104 365 c HN 0.190 nan 8.230 nan 0.000 0.476 366 P HA 0.309 nan 4.420 nan 0.000 0.270 366 P C 0.678 178.061 177.300 0.137 0.000 1.242 366 P CA 1.556 64.776 63.100 0.200 0.000 0.768 366 P CB 0.053 31.879 31.700 0.211 0.000 0.820 367 G N 1.953 110.873 108.800 0.200 0.000 2.168 367 G HA2 -0.160 3.800 3.960 0.000 0.000 0.197 367 G HA3 -0.160 3.800 3.960 0.000 0.000 0.197 367 G C 0.189 175.362 174.900 0.454 0.000 0.997 367 G CA 0.135 45.426 45.100 0.319 0.000 0.658 367 G HN 0.733 nan 8.290 nan 0.000 0.513 368 S N 0.189 115.980 115.700 0.152 0.000 2.664 368 S HA 0.778 5.248 4.470 0.000 0.000 0.304 368 S C -0.292 174.210 174.600 -0.162 0.000 1.099 368 S CA 0.203 58.502 58.200 0.166 0.000 1.003 368 S CB 2.705 65.763 63.200 -0.237 0.000 1.092 368 S HN 0.671 nan 8.310 nan 0.000 0.525 369 D N -0.104 120.118 120.400 -0.297 0.000 2.494 369 D HA 0.557 5.197 4.640 0.000 0.000 0.259 369 D C -0.811 175.399 176.300 -0.151 0.000 1.109 369 D CA -0.954 52.749 54.000 -0.495 0.000 1.040 369 D CB 0.849 41.291 40.800 -0.597 0.000 1.175 369 D HN 0.412 nan 8.370 nan 0.000 0.584 370 V N 0.495 120.339 119.914 -0.117 0.000 2.409 370 V HA 0.239 4.359 4.120 0.000 0.000 0.290 370 V C -0.013 176.085 176.094 0.006 0.000 1.017 370 V CA -1.003 61.283 62.300 -0.024 0.000 0.841 370 V CB 1.530 33.332 31.823 -0.035 0.000 1.003 370 V HN 0.461 nan 8.190 nan 0.000 0.426 371 V N 7.411 127.349 119.914 0.041 0.000 2.555 371 V HA 0.251 4.371 4.120 0.000 0.000 0.286 371 V C -1.913 174.206 176.094 0.042 0.000 1.044 371 V CA -1.377 60.950 62.300 0.046 0.000 1.026 371 V CB 1.160 33.017 31.823 0.057 0.000 0.981 371 V HN 0.737 nan 8.190 nan 0.000 0.480 372 P HA 0.155 nan 4.420 nan 0.000 0.268 372 P C -0.244 177.063 177.300 0.011 0.000 1.205 372 P CA -0.220 62.893 63.100 0.022 0.000 0.771 372 P CB 0.461 32.163 31.700 0.004 0.000 0.858 373 E N 1.747 121.961 120.200 0.023 0.000 2.366 373 E HA 0.159 4.509 4.350 0.000 0.000 0.266 373 E C -0.162 176.419 176.600 -0.032 0.000 1.051 373 E CA 0.037 56.412 56.400 -0.042 0.000 0.884 373 E CB 0.886 30.502 29.700 -0.139 0.000 1.006 373 E HN 0.460 nan 8.360 nan 0.000 0.417 374 E N 0.037 120.200 120.200 -0.062 0.000 2.248 374 E HA 0.601 4.951 4.350 0.000 0.000 0.267 374 E C -1.769 174.801 176.600 -0.049 0.000 0.877 374 E CA -0.797 55.575 56.400 -0.048 0.000 0.759 374 E CB 1.633 31.312 29.700 -0.035 0.000 1.182 374 E HN 0.464 nan 8.360 nan 0.000 0.418 375 A N 3.358 126.160 122.820 -0.030 0.000 2.359 375 A HA 0.483 4.803 4.320 0.000 0.000 0.303 375 A C -1.087 176.498 177.584 0.001 0.000 1.066 375 A CA -0.660 51.367 52.037 -0.017 0.000 0.730 375 A CB 1.411 20.406 19.000 -0.009 0.000 1.211 375 A HN 0.389 nan 8.150 nan 0.000 0.439 376 V N 4.639 124.557 119.914 0.005 0.000 2.455 376 V HA 0.094 4.214 4.120 0.000 0.000 0.273 376 V C 0.829 176.937 176.094 0.023 0.000 1.045 376 V CA -0.106 62.204 62.300 0.017 0.000 0.976 376 V CB 0.644 32.475 31.823 0.014 0.000 0.993 376 V HN 0.835 nan 8.190 nan 0.000 0.475 377 I N 2.867 123.457 120.570 0.033 0.000 2.556 377 I HA 0.247 4.417 4.170 0.000 0.000 0.251 377 I C 1.782 177.909 176.117 0.018 0.000 1.105 377 I CA 1.706 63.025 61.300 0.033 0.000 1.436 377 I CB -1.073 36.953 38.000 0.044 0.000 1.139 377 I HN 0.888 nan 8.210 nan 0.000 0.438 378 G N 1.383 110.195 108.800 0.019 0.000 4.257 378 G HA2 -0.257 3.704 3.960 0.000 0.000 0.270 378 G HA3 -0.257 3.704 3.960 0.000 0.000 0.270 378 G C 0.453 175.342 174.900 -0.018 0.000 1.717 378 G CA 0.386 45.490 45.100 0.007 0.000 1.170 378 G HN 0.585 nan 8.290 nan 0.000 0.642 379 T N -1.155 113.376 114.554 -0.037 0.000 2.906 379 T HA 0.795 5.145 4.350 0.000 0.000 0.295 379 T C -0.746 173.898 174.700 -0.093 0.000 1.075 379 T CA -0.553 61.500 62.100 -0.078 0.000 1.005 379 T CB 2.421 71.252 68.868 -0.062 0.000 1.136 379 T HN 1.084 nan 8.240 nan 0.000 0.498 380 L N 1.108 122.242 121.223 -0.149 0.000 2.455 380 L HA 0.705 5.045 4.340 0.000 0.000 0.264 380 L C 0.370 177.198 176.870 -0.070 0.000 0.968 380 L CA -1.503 53.237 54.840 -0.167 0.000 0.827 380 L CB 2.076 43.857 42.059 -0.464 0.000 1.317 380 L HN 1.082 nan 8.230 nan 0.000 0.407 381 A N 3.580 126.450 122.820 0.083 0.000 2.531 381 A HA 0.393 4.713 4.320 0.000 0.000 0.236 381 A C -2.348 175.324 177.584 0.145 0.000 1.062 381 A CA -0.566 51.524 52.037 0.088 0.000 0.760 381 A CB -0.650 18.396 19.000 0.076 0.000 0.995 381 A HN 0.386 nan 8.150 nan 0.000 0.501 382 P HA 0.408 nan 4.420 nan 0.000 0.266 382 P C 0.790 178.103 177.300 0.022 0.000 1.195 382 P CA 1.659 64.772 63.100 0.021 0.000 0.768 382 P CB 0.681 32.371 31.700 -0.018 0.000 0.838 383 G N 0.019 108.832 108.800 0.022 0.000 2.342 383 G HA2 -0.048 3.912 3.960 0.000 0.000 0.220 383 G HA3 -0.048 3.912 3.960 0.000 0.000 0.220 383 G C -0.857 173.982 174.900 -0.102 0.000 1.243 383 G CA -0.596 44.472 45.100 -0.052 0.000 1.083 383 G HN 0.571 nan 8.290 nan 0.000 0.500 384 K N 0.747 121.005 120.400 -0.237 0.000 2.298 384 K HA 0.638 4.959 4.320 0.000 0.000 0.280 384 K C -0.107 176.110 176.600 -0.637 0.000 1.032 384 K CA 0.102 56.214 56.287 -0.291 0.000 0.958 384 K CB 0.092 32.479 32.500 -0.188 0.000 0.978 384 K HN 0.802 nan 8.250 nan 0.000 0.472 385 H N 0.516 119.281 119.070 -0.509 0.000 2.941 385 H HA 0.505 5.061 4.556 0.000 0.000 0.344 385 H C -0.639 174.360 175.328 -0.547 0.000 1.235 385 H CA -0.798 54.901 56.048 -0.582 0.000 1.149 385 H CB 2.523 31.797 29.762 -0.814 0.000 1.885 385 H HN 0.676 nan 8.280 nan 0.000 0.558 386 T N 1.511 116.029 114.554 -0.060 0.000 2.886 386 T HA 0.302 4.652 4.350 0.000 0.000 0.292 386 T C -1.190 173.777 174.700 0.445 0.000 1.012 386 T CA -0.604 61.596 62.100 0.166 0.000 0.982 386 T CB 1.257 70.181 68.868 0.093 0.000 1.018 386 T HN 0.294 nan 8.240 nan 0.000 0.451 387 F N 2.565 122.752 119.950 0.396 0.000 2.444 387 F HA 0.652 5.179 4.527 0.000 0.000 0.342 387 F C -0.388 175.532 175.800 0.200 0.000 1.121 387 F CA -0.285 57.911 58.000 0.327 0.000 0.997 387 F CB 1.438 40.627 39.000 0.315 0.000 1.130 387 F HN 0.445 nan 8.300 nan 0.000 0.454 388 T N 5.646 119.897 114.554 -0.505 0.000 2.861 388 T HA 0.592 4.942 4.350 0.000 0.000 0.287 388 T C -1.237 173.142 174.700 -0.534 0.000 1.003 388 T CA -0.619 61.262 62.100 -0.364 0.000 0.977 388 T CB 1.755 70.536 68.868 -0.145 0.000 0.996 388 T HN 0.354 nan 8.240 nan 0.000 0.448 389 V N 2.526 122.288 119.914 -0.254 0.000 2.448 389 V HA 0.706 4.826 4.120 0.000 0.000 0.295 389 V C -0.223 175.880 176.094 0.016 0.000 1.025 389 V CA -0.584 61.636 62.300 -0.134 0.000 0.859 389 V CB 1.839 33.733 31.823 0.119 0.000 0.988 389 V HN 0.899 nan 8.190 nan 0.000 0.431 390 S N 5.643 121.271 115.700 -0.120 0.000 2.561 390 S HA 0.710 5.180 4.470 0.000 0.000 0.303 390 S C -0.703 173.740 174.600 -0.261 0.000 1.110 390 S CA -0.500 57.649 58.200 -0.085 0.000 1.034 390 S CB 0.810 63.958 63.200 -0.087 0.000 1.010 390 S HN 0.574 nan 8.310 nan 0.000 0.482 391 I N 7.324 127.715 120.570 -0.297 0.000 2.833 391 I HA 0.308 4.478 4.170 0.000 0.000 0.286 391 I C -1.667 174.308 176.117 -0.237 0.000 1.287 391 I CA -2.046 58.959 61.300 -0.492 0.000 1.046 391 I CB 1.610 38.996 38.000 -1.023 0.000 1.612 391 I HN 0.468 nan 8.210 nan 0.000 0.585 392 P HA -0.186 nan 4.420 nan 0.000 0.216 392 P C 0.774 178.048 177.300 -0.043 0.000 1.150 392 P CA 1.599 64.658 63.100 -0.068 0.000 0.843 392 P CB 0.317 31.974 31.700 -0.071 0.000 0.787 393 E N -0.631 119.528 120.200 -0.069 0.000 2.465 393 E HA 0.240 4.590 4.350 0.000 0.000 0.191 393 E C 0.903 177.528 176.600 0.041 0.000 1.053 393 E CA -0.324 56.067 56.400 -0.016 0.000 0.869 393 E CB -0.427 29.257 29.700 -0.027 0.000 0.977 393 E HN 0.179 nan 8.360 nan 0.000 0.483 394 A N 1.489 124.331 122.820 0.037 0.000 2.555 394 A HA 0.001 4.321 4.320 0.000 0.000 0.233 394 A C 0.409 178.125 177.584 0.219 0.000 1.060 394 A CA 0.188 52.345 52.037 0.199 0.000 0.759 394 A CB 0.184 19.297 19.000 0.189 0.000 0.995 394 A HN 0.090 nan 8.150 nan 0.000 0.506 395 Q N 0.355 120.318 119.800 0.271 0.000 2.227 395 Q HA 0.560 4.900 4.340 0.000 0.000 0.245 395 Q C 0.183 176.301 176.000 0.198 0.000 0.926 395 Q CA -0.411 55.510 55.803 0.198 0.000 0.895 395 Q CB 1.570 30.422 28.738 0.190 0.000 1.230 395 Q HN 0.887 nan 8.270 nan 0.000 0.450 396 A N 1.322 124.226 122.820 0.140 0.000 2.304 396 A HA 0.329 4.649 4.320 0.000 0.000 0.271 396 A C -0.152 177.491 177.584 0.098 0.000 1.091 396 A CA -0.581 51.525 52.037 0.116 0.000 0.812 396 A CB 0.572 19.617 19.000 0.076 0.000 1.056 396 A HN 0.532 nan 8.150 nan 0.000 0.489 397 V N 2.045 122.006 119.914 0.079 0.000 2.529 397 V HA 0.089 4.210 4.120 0.000 0.000 0.292 397 V C -0.103 175.990 176.094 -0.001 0.000 1.028 397 V CA 0.756 63.074 62.300 0.030 0.000 1.074 397 V CB 0.738 32.574 31.823 0.023 0.000 0.958 397 V HN 0.874 nan 8.190 nan 0.000 0.481 398 D N 4.491 124.865 120.400 -0.042 0.000 2.438 398 D HA 0.510 5.150 4.640 0.000 0.000 0.257 398 D C 0.692 176.939 176.300 -0.088 0.000 1.148 398 D CA 0.731 54.699 54.000 -0.053 0.000 0.902 398 D CB 0.829 41.599 40.800 -0.049 0.000 1.062 398 D HN 0.706 nan 8.370 nan 0.000 0.518 399 G N 4.723 113.483 108.800 -0.065 0.000 2.677 399 G HA2 -0.408 3.552 3.960 0.000 0.000 0.321 399 G HA3 -0.408 3.552 3.960 0.000 0.000 0.321 399 G C 0.925 175.765 174.900 -0.098 0.000 1.181 399 G CA 0.676 45.733 45.100 -0.071 0.000 0.965 399 G HN 0.651 nan 8.290 nan 0.000 0.548 400 N N 1.536 120.165 118.700 -0.120 0.000 2.280 400 N HA 0.086 4.826 4.740 0.000 0.000 0.192 400 N C 0.345 175.732 175.510 -0.205 0.000 1.109 400 N CA 0.595 53.562 53.050 -0.139 0.000 0.855 400 N CB 0.193 38.618 38.487 -0.103 0.000 0.974 400 N HN 0.654 nan 8.380 nan 0.000 0.482 401 K N 1.353 121.578 120.400 -0.293 0.000 2.250 401 K HA 0.254 4.574 4.320 0.000 0.000 0.285 401 K C -0.300 176.141 176.600 -0.264 0.000 1.097 401 K CA -0.160 55.788 56.287 -0.566 0.000 0.913 401 K CB 0.907 32.878 32.500 -0.882 0.000 1.179 401 K HN 0.144 nan 8.250 nan 0.000 0.462 402 L N 3.945 125.083 121.223 -0.141 0.000 2.598 402 L HA 0.153 4.493 4.340 0.000 0.000 0.241 402 L C -0.072 176.831 176.870 0.055 0.000 1.244 402 L CA -0.555 54.179 54.840 -0.176 0.000 1.198 402 L CB -0.462 41.298 42.059 -0.498 0.000 1.448 402 L HN 0.464 nan 8.230 nan 0.000 0.406 403 N N 3.180 121.963 118.700 0.139 0.000 2.497 403 N HA 0.211 4.951 4.740 0.000 0.000 0.268 403 N C -0.411 175.237 175.510 0.229 0.000 1.171 403 N CA 0.257 53.399 53.050 0.152 0.000 0.948 403 N CB 0.748 39.354 38.487 0.198 0.000 1.069 403 N HN 0.496 nan 8.380 nan 0.000 0.460 404 H N -0.806 118.295 119.070 0.052 0.000 2.967 404 H HA 0.302 4.858 4.556 0.000 0.000 0.318 404 H C -1.757 173.602 175.328 0.051 0.000 1.375 404 H CA -0.816 55.343 56.048 0.185 0.000 1.132 404 H CB 0.388 30.281 29.762 0.218 0.000 1.848 404 H HN 0.395 nan 8.280 nan 0.000 0.524 405 W N 1.400 122.934 121.300 0.389 0.000 2.619 405 W HA 0.523 5.183 4.660 0.000 0.000 0.327 405 W C -0.561 176.168 176.519 0.350 0.000 1.027 405 W CA -0.708 56.804 57.345 0.279 0.000 1.233 405 W CB 1.722 31.255 29.460 0.121 0.000 1.370 405 W HN 0.318 nan 8.180 nan 0.000 0.453 406 L N 5.053 126.536 121.223 0.434 0.000 2.268 406 L HA 0.481 4.821 4.340 0.000 0.000 0.289 406 L C -0.333 176.647 176.870 0.183 0.000 1.064 406 L CA -0.690 54.310 54.840 0.266 0.000 0.824 406 L CB 0.003 42.126 42.059 0.108 0.000 1.202 406 L HN 0.081 nan 8.230 nan 0.000 0.433 407 V N 2.441 122.469 119.914 0.191 0.000 2.531 407 V HA 0.535 4.655 4.120 0.000 0.000 0.301 407 V C -0.084 176.062 176.094 0.088 0.000 1.034 407 V CA -0.418 61.928 62.300 0.077 0.000 0.865 407 V CB 2.120 34.051 31.823 0.180 0.000 0.995 407 V HN 0.827 nan 8.190 nan 0.000 0.424 408 S N 3.538 119.237 115.700 -0.001 0.000 2.570 408 S HA 0.995 5.465 4.470 0.000 0.000 0.286 408 S C -0.718 173.925 174.600 0.072 0.000 1.099 408 S CA -0.180 58.069 58.200 0.082 0.000 0.913 408 S CB 2.436 65.696 63.200 0.100 0.000 1.085 408 S HN 1.710 nan 8.310 nan 0.000 0.480 409 A N 1.381 124.278 122.820 0.129 0.000 2.589 409 A HA 0.850 5.170 4.320 0.000 0.000 0.296 409 A C -1.523 176.052 177.584 -0.015 0.000 1.062 409 A CA -0.875 51.180 52.037 0.029 0.000 0.686 409 A CB 0.949 20.022 19.000 0.123 0.000 1.282 409 A HN 1.959 nan 8.150 nan 0.000 0.404 410 Y N -0.958 119.234 120.300 -0.181 0.000 2.624 410 Y HA 0.771 5.321 4.550 0.000 0.000 0.334 410 Y C -1.580 174.183 175.900 -0.229 0.000 1.155 410 Y CA -1.408 56.547 58.100 -0.241 0.000 1.046 410 Y CB 0.901 39.251 38.460 -0.183 0.000 1.316 410 Y HN 0.579 nan 8.280 nan 0.000 0.457 411 L N 3.299 124.465 121.223 -0.094 0.000 2.334 411 L HA 0.862 5.202 4.340 0.000 0.000 0.275 411 L C -0.478 176.398 176.870 0.011 0.000 1.036 411 L CA -1.506 53.300 54.840 -0.057 0.000 0.807 411 L CB 1.898 43.967 42.059 0.016 0.000 1.231 411 L HN 0.711 nan 8.230 nan 0.000 0.438 412 V N -0.855 119.096 119.914 0.061 0.000 2.656 412 V HA 0.782 4.902 4.120 0.000 0.000 0.307 412 V C -1.391 174.810 176.094 0.178 0.000 1.051 412 V CA -0.490 61.819 62.300 0.014 0.000 0.893 412 V CB 1.524 33.391 31.823 0.074 0.000 0.999 412 V HN 0.922 nan 8.190 nan 0.000 0.426 413 W N 1.725 123.087 121.300 0.103 0.000 3.074 413 W HA 0.855 5.516 4.660 0.000 0.000 0.332 413 W C -1.177 175.394 176.519 0.086 0.000 1.253 413 W CA -0.928 56.465 57.345 0.080 0.000 1.180 413 W CB 0.941 30.441 29.460 0.067 0.000 1.445 413 W HN 0.665 nan 8.180 nan 0.000 0.573 414 E N 1.646 122.084 120.200 0.396 0.000 2.242 414 E HA 0.431 4.781 4.350 0.000 0.000 0.275 414 E C -0.182 176.615 176.600 0.328 0.000 1.002 414 E CA -0.817 55.743 56.400 0.266 0.000 0.841 414 E CB 1.974 31.765 29.700 0.152 0.000 1.109 414 E HN 0.500 nan 8.360 nan 0.000 0.394 415 E N 0.000 120.351 120.200 0.252 0.000 2.725 415 E HA 0.000 4.350 4.350 0.000 0.000 0.291 415 E CA 0.000 56.526 56.400 0.210 0.000 0.976 415 E CB 0.000 29.872 29.700 0.287 0.000 0.812 415 E HN 0.000 nan 8.360 nan 0.000 0.440