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 3lto_1_B DATA FIRST_RESID 10 DATA SEQUENCE HWFAQAPANI ALIKYXGKKD ENSNLPDNSS LSYTLSNLLS SVKLEKLPTK DATA SEQUENCE KDIWEPLTIP GAPEFNLSVE AQKRFIDHLV RLKEYFGYVG GFLIQSSNNF DATA SEQUENCE PHSSGLASSA SSFAALTKCA SIALSELTQK PLPSIDEQAQ LSRLGSGSSC DATA SEQUENCE RSFYAPWALW TGDKVSAIDL PYKDLLHQVI VISSQEKEIP SRVAHKLVKT DATA SEQUENCE SPFYETRSER AEANLKLLLN AFENKDWTSI YQICWHEFLD XHQLFKTCEK DATA SEQUENCE PFSYITDNTL HILSVIEKFW NEKGDGPVVT XDAGPNVHLL YRSDQTDLAR DATA SEQUENCE QFKSDHLVGN YDVL 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 10 H HA 0.000 nan 4.556 nan 0.000 0.296 10 H C 0.000 174.875 175.328 -0.754 0.000 0.993 10 H CA 0.000 55.721 56.048 -0.546 0.000 1.023 10 H CB 0.000 29.673 29.762 -0.148 0.000 1.292 11 W N 1.020 122.360 121.300 0.067 0.000 3.033 11 W HA 0.627 5.296 4.660 0.015 0.000 0.336 11 W C -1.416 175.224 176.519 0.202 0.000 1.173 11 W CA -0.734 56.618 57.345 0.012 0.000 1.185 11 W CB 2.663 32.086 29.460 -0.062 0.000 1.425 11 W HN 0.478 nan 8.180 nan 0.000 0.536 12 F N 0.917 120.987 119.950 0.199 0.000 2.631 12 F HA 0.768 5.304 4.527 0.016 0.000 0.308 12 F C -1.181 174.671 175.800 0.088 0.000 1.097 12 F CA -0.610 57.475 58.000 0.141 0.000 0.952 12 F CB 1.522 40.604 39.000 0.136 0.000 1.307 12 F HN 0.391 nan 8.300 nan 0.000 0.450 13 A N 3.956 126.358 122.820 -0.696 0.000 2.597 13 A HA 0.692 5.021 4.320 0.015 0.000 0.292 13 A C -1.957 175.249 177.584 -0.630 0.000 1.057 13 A CA -0.769 51.001 52.037 -0.445 0.000 0.674 13 A CB 1.867 20.755 19.000 -0.187 0.000 1.278 13 A HN 0.768 nan 8.150 nan 0.000 0.416 14 Q N -0.654 118.950 119.800 -0.326 0.000 2.496 14 Q HA 0.831 5.180 4.340 0.015 0.000 0.286 14 Q C -0.669 175.226 176.000 -0.175 0.000 1.103 14 Q CA -0.802 54.865 55.803 -0.227 0.000 0.813 14 Q CB 2.682 31.366 28.738 -0.090 0.000 1.444 14 Q HN 1.567 nan 8.270 nan 0.000 0.443 15 A N 1.337 124.071 122.820 -0.143 0.000 2.574 15 A HA 0.741 5.070 4.320 0.015 0.000 0.297 15 A C -2.798 174.715 177.584 -0.118 0.000 1.062 15 A CA -1.296 50.619 52.037 -0.204 0.000 0.686 15 A CB 1.748 20.570 19.000 -0.296 0.000 1.285 15 A HN 0.423 nan 8.150 nan 0.000 0.403 16 P HA 0.539 nan 4.420 nan 0.000 0.284 16 P C -0.027 177.209 177.300 -0.107 0.000 1.258 16 P CA -0.014 63.023 63.100 -0.105 0.000 0.824 16 P CB 1.738 33.353 31.700 -0.142 0.000 1.038 17 A N 2.620 125.382 122.820 -0.097 0.000 2.259 17 A HA 0.481 4.810 4.320 0.015 0.000 0.278 17 A C 0.324 177.823 177.584 -0.142 0.000 1.107 17 A CA -0.391 51.581 52.037 -0.109 0.000 0.828 17 A CB -0.007 18.878 19.000 -0.192 0.000 1.111 17 A HN 0.828 nan 8.150 nan 0.000 0.498 18 N N -0.966 117.664 118.700 -0.117 0.000 2.396 18 N HA 0.453 5.202 4.740 0.015 0.000 0.275 18 N C -2.034 173.418 175.510 -0.096 0.000 1.218 18 N CA -0.520 52.458 53.050 -0.120 0.000 0.812 18 N CB 1.818 40.260 38.487 -0.075 0.000 1.592 18 N HN 0.495 nan 8.380 nan 0.000 0.480 19 I N 0.987 121.501 120.570 -0.092 0.000 2.389 19 I HA 0.577 4.756 4.170 0.015 0.000 0.288 19 I C -0.458 175.677 176.117 0.030 0.000 0.999 19 I CA -0.647 60.593 61.300 -0.101 0.000 1.129 19 I CB 1.175 39.049 38.000 -0.209 0.000 1.288 19 I HN 0.743 nan 8.210 nan 0.000 0.444 20 A N 6.688 129.539 122.820 0.050 0.000 2.366 20 A HA 0.475 4.805 4.320 0.015 0.000 0.272 20 A C 0.447 178.113 177.584 0.137 0.000 1.135 20 A CA -0.292 51.823 52.037 0.130 0.000 0.804 20 A CB 0.376 19.465 19.000 0.148 0.000 1.064 20 A HN 0.824 nan 8.150 nan 0.000 0.499 21 L N 2.494 123.834 121.223 0.196 0.000 2.202 21 L HA 0.158 4.508 4.340 0.015 0.000 0.205 21 L C 0.387 177.342 176.870 0.143 0.000 1.083 21 L CA 1.177 56.128 54.840 0.184 0.000 0.790 21 L CB -0.186 42.025 42.059 0.255 0.000 0.942 21 L HN 0.554 nan 8.230 nan 0.000 0.452 22 I N 1.020 121.673 120.570 0.138 0.000 2.382 22 I HA 0.221 4.400 4.170 0.015 0.000 0.286 22 I C -0.294 175.891 176.117 0.114 0.000 1.002 22 I CA -0.941 60.419 61.300 0.100 0.000 1.135 22 I CB 1.332 39.378 38.000 0.076 0.000 1.288 22 I HN 0.010 nan 8.210 nan 0.000 0.448 23 K N 5.847 126.305 120.400 0.098 0.000 2.298 23 K HA 0.165 4.494 4.320 0.015 0.000 0.280 23 K C -0.267 176.394 176.600 0.103 0.000 1.032 23 K CA -0.389 55.964 56.287 0.111 0.000 0.958 23 K CB 1.076 33.630 32.500 0.090 0.000 0.978 23 K HN 0.424 nan 8.250 nan 0.000 0.472 27 K N 2.000 121.983 120.400 -0.695 0.000 2.315 27 K HA 0.414 4.744 4.320 0.015 0.000 0.291 27 K C 0.098 176.626 176.600 -0.120 0.000 1.074 27 K CA -0.080 56.055 56.287 -0.253 0.000 0.936 27 K CB 0.057 32.422 32.500 -0.224 0.000 1.049 27 K HN 0.428 nan 8.250 nan 0.000 0.471 28 K N 2.125 122.518 120.400 -0.011 0.000 2.512 28 K HA 0.201 4.530 4.320 0.015 0.000 0.263 28 K C -1.293 175.328 176.600 0.036 0.000 0.966 28 K CA -1.082 55.238 56.287 0.054 0.000 0.851 28 K CB 1.258 33.856 32.500 0.163 0.000 1.395 28 K HN 0.219 nan 8.250 nan 0.000 0.440 29 D N 2.045 122.459 120.400 0.024 0.000 2.342 29 D HA -0.006 4.644 4.640 0.015 0.000 0.260 29 D C -0.326 175.996 176.300 0.037 0.000 1.278 29 D CA 0.220 54.232 54.000 0.020 0.000 0.910 29 D CB 0.827 41.630 40.800 0.005 0.000 1.079 29 D HN 0.553 nan 8.370 nan 0.000 0.496 30 E N 3.106 123.329 120.200 0.040 0.000 2.357 30 E HA -0.086 4.273 4.350 0.015 0.000 0.194 30 E C 0.434 177.055 176.600 0.036 0.000 1.177 30 E CA -0.032 56.395 56.400 0.044 0.000 0.998 30 E CB 0.292 30.018 29.700 0.044 0.000 1.106 30 E HN 0.416 nan 8.360 nan 0.000 0.470 31 N N -0.764 117.955 118.700 0.031 0.000 2.742 31 N HA -0.077 4.672 4.740 0.015 0.000 0.233 31 N C 1.602 177.128 175.510 0.026 0.000 1.033 31 N CA 0.914 53.979 53.050 0.025 0.000 0.993 31 N CB 0.266 38.763 38.487 0.017 0.000 1.544 31 N HN 0.025 nan 8.380 nan 0.000 0.459 32 S N -0.855 114.860 115.700 0.025 0.000 2.524 32 S HA 0.162 4.642 4.470 0.015 0.000 0.216 32 S C 0.656 175.281 174.600 0.041 0.000 0.987 32 S CA 0.426 58.642 58.200 0.027 0.000 0.909 32 S CB -0.058 63.153 63.200 0.018 0.000 0.781 32 S HN 0.422 nan 8.310 nan 0.000 0.521 33 N N 0.116 118.846 118.700 0.050 0.000 2.782 33 N HA -0.125 4.625 4.740 0.015 0.000 0.251 33 N C -0.794 174.770 175.510 0.090 0.000 1.101 33 N CA 0.600 53.697 53.050 0.077 0.000 0.764 33 N CB -2.175 36.360 38.487 0.080 0.000 1.122 33 N HN 0.623 nan 8.380 nan 0.000 0.561 34 L N 0.740 121.993 121.223 0.049 0.000 2.375 34 L HA 0.484 4.834 4.340 0.015 0.000 0.271 34 L C -1.594 175.250 176.870 -0.042 0.000 1.107 34 L CA -1.651 53.197 54.840 0.014 0.000 0.806 34 L CB 0.673 42.724 42.059 -0.013 0.000 1.146 34 L HN 0.010 nan 8.230 nan 0.000 0.447 35 P HA 0.064 nan 4.420 nan 0.000 0.276 35 P C -0.621 176.571 177.300 -0.181 0.000 1.230 35 P CA -0.317 62.632 63.100 -0.253 0.000 0.776 35 P CB 1.230 32.388 31.700 -0.902 0.000 0.888 36 D N 1.538 121.876 120.400 -0.104 0.000 2.178 36 D HA -0.113 4.536 4.640 0.015 0.000 0.201 36 D C 0.687 176.902 176.300 -0.142 0.000 0.980 36 D CA 1.848 55.776 54.000 -0.119 0.000 0.842 36 D CB -0.100 40.622 40.800 -0.131 0.000 0.948 36 D HN 0.625 nan 8.370 nan 0.000 0.472 37 N N -1.941 116.665 118.700 -0.157 0.000 2.416 37 N HA 0.346 5.095 4.740 0.015 0.000 0.276 37 N C -1.100 174.290 175.510 -0.200 0.000 1.261 37 N CA -0.726 52.232 53.050 -0.152 0.000 0.790 37 N CB 1.486 39.902 38.487 -0.118 0.000 1.554 37 N HN -0.360 nan 8.380 nan 0.000 0.481 38 S N -0.000 115.599 115.700 -0.168 0.000 2.584 38 S HA 0.544 5.024 4.470 0.015 0.000 0.270 38 S C -0.256 174.296 174.600 -0.079 0.000 1.346 38 S CA -0.526 57.572 58.200 -0.170 0.000 1.018 38 S CB 0.094 63.238 63.200 -0.094 0.000 0.899 38 S HN 0.799 nan 8.310 nan 0.000 0.542 39 S N 0.901 116.596 115.700 -0.009 0.000 2.541 39 S HA 0.714 5.193 4.470 0.015 0.000 0.280 39 S C -1.257 173.440 174.600 0.161 0.000 1.112 39 S CA -0.907 57.362 58.200 0.114 0.000 0.925 39 S CB 1.287 64.618 63.200 0.218 0.000 1.067 39 S HN 0.509 nan 8.310 nan 0.000 0.479 40 L N 2.460 123.779 121.223 0.160 0.000 2.381 40 L HA 0.871 5.220 4.340 0.015 0.000 0.274 40 L C -0.585 176.435 176.870 0.250 0.000 0.988 40 L CA 0.159 55.108 54.840 0.181 0.000 0.824 40 L CB 1.995 44.128 42.059 0.124 0.000 1.263 40 L HN 1.093 nan 8.230 nan 0.000 0.410 41 S N 3.295 119.172 115.700 0.295 0.000 2.569 41 S HA 0.574 5.053 4.470 0.015 0.000 0.280 41 S C -1.252 173.541 174.600 0.323 0.000 1.111 41 S CA -0.674 57.698 58.200 0.287 0.000 0.887 41 S CB 1.246 64.546 63.200 0.167 0.000 1.095 41 S HN 0.576 nan 8.310 nan 0.000 0.476 42 Y N 1.807 122.122 120.300 0.024 0.000 2.320 42 Y HA 0.494 5.053 4.550 0.015 0.000 0.334 42 Y C 0.054 175.782 175.900 -0.286 0.000 1.055 42 Y CA -0.243 57.628 58.100 -0.382 0.000 1.143 42 Y CB 1.222 39.352 38.460 -0.550 0.000 1.193 42 Y HN 0.804 nan 8.280 nan 0.000 0.477 43 T N 8.109 122.128 114.554 -0.892 0.000 2.737 43 T HA 0.276 4.635 4.350 0.015 0.000 0.296 43 T C 0.034 174.296 174.700 -0.730 0.000 0.922 43 T CA -0.285 61.442 62.100 -0.620 0.000 1.079 43 T CB -0.150 68.451 68.868 -0.444 0.000 0.892 43 T HN 0.518 nan 8.240 nan 0.000 0.514 44 L N 3.645 124.631 121.223 -0.395 0.000 2.389 44 L HA 0.191 4.540 4.340 0.015 0.000 0.265 44 L C 1.575 178.345 176.870 -0.167 0.000 1.167 44 L CA -0.389 54.304 54.840 -0.245 0.000 1.045 44 L CB 0.002 41.940 42.059 -0.201 0.000 1.351 44 L HN 0.670 nan 8.230 nan 0.000 0.419 45 S N 0.593 116.191 115.700 -0.170 0.000 2.465 45 S HA -0.099 4.380 4.470 0.015 0.000 0.241 45 S C 1.530 176.114 174.600 -0.026 0.000 1.000 45 S CA 0.994 59.134 58.200 -0.101 0.000 0.964 45 S CB -0.133 63.007 63.200 -0.100 0.000 0.763 45 S HN 0.634 nan 8.310 nan 0.000 0.512 46 N N 0.696 119.401 118.700 0.008 0.000 2.373 46 N HA 0.166 4.915 4.740 0.015 0.000 0.181 46 N C -0.216 175.345 175.510 0.085 0.000 1.082 46 N CA 0.278 53.361 53.050 0.055 0.000 0.885 46 N CB 0.242 38.775 38.487 0.077 0.000 0.977 46 N HN 0.365 nan 8.380 nan 0.000 0.462 47 L N 2.074 123.326 121.223 0.048 0.000 2.264 47 L HA 0.444 4.793 4.340 0.015 0.000 0.287 47 L C -0.510 176.446 176.870 0.144 0.000 1.039 47 L CA -0.250 54.631 54.840 0.068 0.000 0.829 47 L CB 0.956 42.875 42.059 -0.234 0.000 1.211 47 L HN -0.219 nan 8.230 nan 0.000 0.427 48 L N 1.946 123.360 121.223 0.318 0.000 2.342 48 L HA 0.570 4.919 4.340 0.015 0.000 0.271 48 L C -0.022 177.030 176.870 0.305 0.000 1.008 48 L CA -0.405 54.581 54.840 0.243 0.000 0.818 48 L CB 2.274 44.413 42.059 0.133 0.000 1.296 48 L HN 0.444 nan 8.230 nan 0.000 0.427 49 S N 0.291 116.107 115.700 0.192 0.000 2.537 49 S HA 0.687 5.166 4.470 0.015 0.000 0.301 49 S C -0.682 173.927 174.600 0.015 0.000 1.092 49 S CA -0.516 57.754 58.200 0.116 0.000 1.048 49 S CB 1.890 65.177 63.200 0.144 0.000 1.053 49 S HN 0.597 nan 8.310 nan 0.000 0.501 50 S N 1.287 116.980 115.700 -0.012 0.000 2.568 50 S HA 0.753 5.232 4.470 0.015 0.000 0.293 50 S C -1.227 173.305 174.600 -0.113 0.000 1.089 50 S CA -0.652 57.458 58.200 -0.149 0.000 0.945 50 S CB 1.735 64.937 63.200 0.002 0.000 1.077 50 S HN 0.457 nan 8.310 nan 0.000 0.485 51 V N 2.324 122.057 119.914 -0.301 0.000 2.623 51 V HA 0.501 4.630 4.120 0.015 0.000 0.304 51 V C -0.497 175.561 176.094 -0.059 0.000 1.054 51 V CA -0.738 61.514 62.300 -0.081 0.000 0.882 51 V CB 1.875 33.681 31.823 -0.027 0.000 1.002 51 V HN 0.805 nan 8.190 nan 0.000 0.424 52 K N 4.942 125.443 120.400 0.168 0.000 2.244 52 K HA 0.807 5.136 4.320 0.015 0.000 0.260 52 K C -1.655 175.095 176.600 0.249 0.000 0.951 52 K CA -0.621 55.852 56.287 0.309 0.000 0.826 52 K CB 1.558 34.274 32.500 0.360 0.000 1.108 52 K HN 0.631 nan 8.250 nan 0.000 0.433 53 L N 3.534 124.943 121.223 0.311 0.000 2.365 53 L HA 0.483 4.833 4.340 0.015 0.000 0.273 53 L C -0.753 176.450 176.870 0.555 0.000 1.000 53 L CA -0.670 54.371 54.840 0.335 0.000 0.819 53 L CB 2.108 44.225 42.059 0.097 0.000 1.284 53 L HN 0.704 nan 8.230 nan 0.000 0.418 54 E N 2.542 123.066 120.200 0.542 0.000 2.292 54 E HA 0.363 4.723 4.350 0.015 0.000 0.272 54 E C -1.314 175.576 176.600 0.484 0.000 0.881 54 E CA -1.026 55.665 56.400 0.485 0.000 0.754 54 E CB 2.849 32.701 29.700 0.254 0.000 1.201 54 E HN 0.389 nan 8.360 nan 0.000 0.425 55 K N 1.732 122.373 120.400 0.401 0.000 2.380 55 K HA 0.284 4.614 4.320 0.015 0.000 0.267 55 K C -0.371 176.229 176.600 -0.000 0.000 0.990 55 K CA 0.183 56.481 56.287 0.019 0.000 0.946 55 K CB 0.545 33.080 32.500 0.059 0.000 0.937 55 K HN 0.295 nan 8.250 nan 0.000 0.491 56 L N 3.158 124.320 121.223 -0.103 0.000 2.370 56 L HA 0.323 4.672 4.340 0.015 0.000 0.266 56 L C -1.488 175.351 176.870 -0.052 0.000 1.002 56 L CA -1.903 52.916 54.840 -0.036 0.000 0.818 56 L CB 2.134 44.186 42.059 -0.013 0.000 1.325 56 L HN 0.571 nan 8.230 nan 0.000 0.418 57 P HA -0.015 nan 4.420 nan 0.000 0.239 57 P C 0.371 177.652 177.300 -0.031 0.000 1.184 57 P CA 0.515 63.600 63.100 -0.025 0.000 0.760 57 P CB 0.090 31.784 31.700 -0.011 0.000 0.884 58 T N 0.165 114.702 114.554 -0.029 0.000 2.881 58 T HA 0.237 4.596 4.350 0.015 0.000 0.278 58 T C 1.210 175.889 174.700 -0.035 0.000 0.982 58 T CA -0.389 61.698 62.100 -0.021 0.000 0.989 58 T CB 1.558 70.425 68.868 -0.001 0.000 1.058 58 T HN -0.037 nan 8.240 nan 0.000 0.529 59 K N 0.029 120.416 120.400 -0.021 0.000 2.367 59 K HA 0.146 4.476 4.320 0.015 0.000 0.194 59 K C 0.237 176.848 176.600 0.019 0.000 1.027 59 K CA 0.286 56.561 56.287 -0.020 0.000 1.075 59 K CB 0.345 32.832 32.500 -0.022 0.000 0.845 59 K HN 0.116 nan 8.250 nan 0.000 0.529 60 K N 1.847 122.266 120.400 0.030 0.000 2.138 60 K HA 0.200 4.530 4.320 0.015 0.000 0.263 60 K C -0.568 176.083 176.600 0.085 0.000 0.965 60 K CA -0.358 55.965 56.287 0.060 0.000 0.868 60 K CB 1.336 33.867 32.500 0.052 0.000 1.083 60 K HN -0.008 nan 8.250 nan 0.000 0.443 61 D N 2.168 122.642 120.400 0.123 0.000 2.329 61 D HA 0.334 4.984 4.640 0.015 0.000 0.246 61 D C 0.290 176.688 176.300 0.162 0.000 1.111 61 D CA -0.101 54.000 54.000 0.167 0.000 0.941 61 D CB 1.275 42.194 40.800 0.197 0.000 1.169 61 D HN 0.289 nan 8.370 nan 0.000 0.441 62 I N 0.537 121.221 120.570 0.189 0.000 2.545 62 I HA 0.239 4.418 4.170 0.015 0.000 0.292 62 I C -1.051 175.232 176.117 0.277 0.000 1.040 62 I CA -0.976 60.438 61.300 0.190 0.000 1.068 62 I CB 2.292 40.366 38.000 0.124 0.000 1.251 62 I HN 0.283 nan 8.210 nan 0.000 0.424 63 W N 6.976 128.326 121.300 0.083 0.000 2.329 63 W HA 0.420 5.089 4.660 0.015 0.000 0.312 63 W C -0.433 176.118 176.519 0.053 0.000 1.054 63 W CA -0.649 56.754 57.345 0.096 0.000 1.245 63 W CB 1.007 30.541 29.460 0.123 0.000 1.255 63 W HN 0.433 nan 8.180 nan 0.000 0.436 64 E N 9.220 129.163 120.200 -0.429 0.000 2.437 64 E HA 0.308 4.667 4.350 0.015 0.000 0.238 64 E C -2.384 173.813 176.600 -0.672 0.000 0.969 64 E CA -2.375 53.715 56.400 -0.516 0.000 0.759 64 E CB 1.224 30.795 29.700 -0.214 0.000 1.283 64 E HN 0.095 nan 8.360 nan 0.000 0.416 65 P HA 0.075 nan 4.420 nan 0.000 0.269 65 P C -0.839 176.250 177.300 -0.351 0.000 1.209 65 P CA -0.316 62.364 63.100 -0.699 0.000 0.776 65 P CB 1.105 32.306 31.700 -0.831 0.000 0.876 66 L N 1.942 123.043 121.223 -0.203 0.000 2.354 66 L HA 0.496 4.845 4.340 0.015 0.000 0.264 66 L C 1.035 177.835 176.870 -0.116 0.000 1.008 66 L CA -0.418 54.340 54.840 -0.137 0.000 0.819 66 L CB 1.677 43.685 42.059 -0.084 0.000 1.339 66 L HN 0.450 nan 8.230 nan 0.000 0.420 67 T N -1.917 112.570 114.554 -0.111 0.000 2.847 67 T HA 0.420 4.779 4.350 0.015 0.000 0.279 67 T C 1.729 176.379 174.700 -0.083 0.000 0.984 67 T CA -0.497 61.531 62.100 -0.119 0.000 0.988 67 T CB 0.395 69.186 68.868 -0.128 0.000 1.040 67 T HN 0.479 nan 8.240 nan 0.000 0.528 68 I N 0.000 120.522 120.570 -0.079 0.000 2.143 68 I HA -0.122 4.057 4.170 0.015 0.000 0.245 68 I C -0.166 175.931 176.117 -0.034 0.000 1.068 68 I CA 1.081 62.352 61.300 -0.047 0.000 1.326 68 I CB -2.338 35.642 38.000 -0.034 0.000 1.028 68 I HN 0.553 nan 8.210 nan 0.000 0.412 69 P HA -0.055 nan 4.420 nan 0.000 0.222 69 P C 1.147 178.423 177.300 -0.040 0.000 1.147 69 P CA 2.008 65.086 63.100 -0.036 0.000 0.790 69 P CB 0.058 31.735 31.700 -0.038 0.000 0.780 70 G N -0.875 107.898 108.800 -0.044 0.000 2.154 70 G HA2 0.015 3.984 3.960 0.015 0.000 0.186 70 G HA3 0.015 3.984 3.960 0.015 0.000 0.186 70 G C 0.210 175.078 174.900 -0.053 0.000 1.000 70 G CA -0.192 44.881 45.100 -0.045 0.000 0.664 70 G HN 0.730 nan 8.290 nan 0.000 0.513 71 A N 0.222 123.007 122.820 -0.058 0.000 2.303 71 A HA 0.854 5.183 4.320 0.015 0.000 0.317 71 A C -2.139 175.401 177.584 -0.074 0.000 1.149 71 A CA -1.523 50.478 52.037 -0.059 0.000 0.822 71 A CB 0.818 19.787 19.000 -0.050 0.000 1.131 71 A HN 0.074 nan 8.150 nan 0.000 0.493 72 P HA 0.060 nan 4.420 nan 0.000 0.264 72 P C -0.426 176.819 177.300 -0.091 0.000 1.193 72 P CA 0.328 63.368 63.100 -0.100 0.000 0.763 72 P CB 0.436 32.083 31.700 -0.088 0.000 0.810 73 E N 3.264 123.384 120.200 -0.133 0.000 2.227 73 E HA 0.193 4.552 4.350 0.015 0.000 0.282 73 E C -1.011 175.553 176.600 -0.060 0.000 1.015 73 E CA -0.794 55.546 56.400 -0.099 0.000 0.823 73 E CB 0.329 29.943 29.700 -0.143 0.000 1.081 73 E HN 0.220 nan 8.360 nan 0.000 0.396 74 F N 5.802 125.692 119.950 -0.099 0.000 2.494 74 F HA 0.231 4.767 4.527 0.015 0.000 0.369 74 F C -0.495 175.280 175.800 -0.043 0.000 1.098 74 F CA 0.027 57.989 58.000 -0.064 0.000 1.154 74 F CB 0.245 39.221 39.000 -0.039 0.000 1.103 74 F HN 0.363 nan 8.300 nan 0.000 0.549 75 N N 6.953 125.483 118.700 -0.284 0.000 2.478 75 N HA 0.213 4.963 4.740 0.015 0.000 0.291 75 N C -1.092 174.311 175.510 -0.179 0.000 1.090 75 N CA -0.427 52.561 53.050 -0.103 0.000 0.911 75 N CB 1.325 39.775 38.487 -0.060 0.000 1.546 75 N HN 0.771 nan 8.380 nan 0.000 0.500 76 L N 1.923 123.107 121.223 -0.066 0.000 3.062 76 L HA 0.230 4.579 4.340 0.015 0.000 0.255 76 L C 1.019 177.925 176.870 0.060 0.000 1.274 76 L CA -0.323 54.491 54.840 -0.043 0.000 1.047 76 L CB 0.047 42.090 42.059 -0.026 0.000 1.402 76 L HN 0.458 nan 8.230 nan 0.000 0.550 77 S N -0.905 114.870 115.700 0.125 0.000 2.576 77 S HA 0.314 4.793 4.470 0.015 0.000 0.276 77 S C 0.755 175.427 174.600 0.120 0.000 1.339 77 S CA -0.499 57.781 58.200 0.134 0.000 1.039 77 S CB 2.089 65.391 63.200 0.170 0.000 0.902 77 S HN 0.029 nan 8.310 nan 0.000 0.516 78 V N 2.704 122.664 119.914 0.076 0.000 2.854 78 V HA 0.147 4.276 4.120 0.015 0.000 0.236 78 V C 2.504 178.623 176.094 0.041 0.000 1.157 78 V CA 0.924 63.261 62.300 0.062 0.000 1.187 78 V CB -0.879 30.973 31.823 0.049 0.000 0.949 78 V HN 0.923 nan 8.190 nan 0.000 0.488 79 E N 1.426 121.647 120.200 0.034 0.000 2.038 79 E HA -0.186 4.173 4.350 0.015 0.000 0.195 79 E C 2.129 178.737 176.600 0.013 0.000 1.000 79 E CA 2.004 58.421 56.400 0.028 0.000 0.803 79 E CB -0.500 29.216 29.700 0.027 0.000 0.750 79 E HN 0.480 nan 8.360 nan 0.000 0.448 80 A N 0.414 123.227 122.820 -0.013 0.000 1.877 80 A HA -0.275 4.054 4.320 0.015 0.000 0.216 80 A C 2.253 179.685 177.584 -0.253 0.000 1.186 80 A CA 1.991 53.978 52.037 -0.084 0.000 0.620 80 A CB -0.790 18.151 19.000 -0.099 0.000 0.822 80 A HN 0.435 nan 8.150 nan 0.000 0.443 81 Q N -0.182 119.449 119.800 -0.282 0.000 2.084 81 Q HA -0.242 4.107 4.340 0.015 0.000 0.202 81 Q C 2.180 178.096 176.000 -0.140 0.000 0.978 81 Q CA 2.066 57.640 55.803 -0.383 0.000 0.844 81 Q CB -0.199 28.546 28.738 0.010 0.000 0.898 81 Q HN 0.695 nan 8.270 nan 0.000 0.426 82 K N 0.241 120.627 120.400 -0.024 0.000 2.020 82 K HA -0.243 4.086 4.320 0.015 0.000 0.212 82 K C 2.095 178.736 176.600 0.068 0.000 1.050 82 K CA 1.783 58.091 56.287 0.034 0.000 0.929 82 K CB -0.103 32.425 32.500 0.046 0.000 0.714 82 K HN 0.159 nan 8.250 nan 0.000 0.443 83 R N -0.737 119.827 120.500 0.106 0.000 2.081 83 R HA -0.113 4.236 4.340 0.015 0.000 0.235 83 R C 2.357 178.847 176.300 0.317 0.000 1.131 83 R CA 1.585 57.831 56.100 0.243 0.000 0.960 83 R CB -0.383 30.114 30.300 0.328 0.000 0.856 83 R HN 0.203 nan 8.270 nan 0.000 0.436 84 F N 1.164 121.031 119.950 -0.139 0.000 2.102 84 F HA -0.178 4.359 4.527 0.016 0.000 0.298 84 F C 2.090 177.766 175.800 -0.207 0.000 1.105 84 F CA 1.105 58.842 58.000 -0.439 0.000 1.239 84 F CB -0.130 38.364 39.000 -0.843 0.000 0.991 84 F HN -0.090 nan 8.300 nan 0.000 0.474 85 I N -0.044 120.516 120.570 -0.018 0.000 2.179 85 I HA -0.269 3.910 4.170 0.015 0.000 0.242 85 I C 2.054 178.187 176.117 0.028 0.000 1.088 85 I CA 1.387 62.690 61.300 0.005 0.000 1.357 85 I CB -1.423 36.613 38.000 0.061 0.000 1.051 85 I HN 0.091 nan 8.210 nan 0.000 0.409 86 D N -0.254 120.191 120.400 0.075 0.000 2.149 86 D HA -0.240 4.410 4.640 0.015 0.000 0.198 86 D C 2.132 178.498 176.300 0.111 0.000 0.990 86 D CA 1.386 55.444 54.000 0.096 0.000 0.839 86 D CB -0.339 40.533 40.800 0.120 0.000 0.948 86 D HN 0.432 nan 8.370 nan 0.000 0.460 87 H N 0.128 119.215 119.070 0.029 0.000 2.389 87 H HA -0.049 4.516 4.556 0.016 0.000 0.299 87 H C 1.930 177.214 175.328 -0.073 0.000 1.081 87 H CA 0.939 56.996 56.048 0.015 0.000 1.345 87 H CB -0.293 29.517 29.762 0.081 0.000 1.393 87 H HN 0.057 nan 8.280 nan 0.000 0.520 88 L N -0.189 120.925 121.223 -0.181 0.000 2.056 88 L HA -0.084 4.265 4.340 0.015 0.000 0.207 88 L C 2.191 179.002 176.870 -0.098 0.000 1.078 88 L CA 1.284 55.993 54.840 -0.219 0.000 0.749 88 L CB -0.841 41.114 42.059 -0.173 0.000 0.901 88 L HN 0.208 nan 8.230 nan 0.000 0.433 89 V N 0.382 120.285 119.914 -0.018 0.000 2.407 89 V HA -0.289 3.840 4.120 0.015 0.000 0.248 89 V C 2.836 178.944 176.094 0.024 0.000 1.055 89 V CA 2.071 64.395 62.300 0.040 0.000 1.049 89 V CB -0.779 31.078 31.823 0.057 0.000 0.662 89 V HN 0.587 nan 8.190 nan 0.000 0.455 90 R N -0.375 120.113 120.500 -0.021 0.000 2.091 90 R HA -0.179 4.170 4.340 0.015 0.000 0.238 90 R C 2.178 178.455 176.300 -0.040 0.000 1.136 90 R CA 1.698 57.784 56.100 -0.024 0.000 0.959 90 R CB -0.255 30.024 30.300 -0.035 0.000 0.856 90 R HN 0.340 nan 8.270 nan 0.000 0.437 91 L N 1.266 122.406 121.223 -0.139 0.000 2.056 91 L HA -0.066 4.283 4.340 0.015 0.000 0.207 91 L C 2.182 179.158 176.870 0.176 0.000 1.078 91 L CA 1.769 56.574 54.840 -0.057 0.000 0.749 91 L CB -0.618 41.319 42.059 -0.203 0.000 0.901 91 L HN 0.119 nan 8.230 nan 0.000 0.433 92 K N -0.526 119.953 120.400 0.131 0.000 2.147 92 K HA -0.162 4.168 4.320 0.015 0.000 0.205 92 K C 1.991 178.740 176.600 0.248 0.000 1.049 92 K CA 1.170 57.607 56.287 0.249 0.000 0.936 92 K CB -0.038 32.628 32.500 0.276 0.000 0.722 92 K HN 0.382 nan 8.250 nan 0.000 0.446 93 E N -0.411 119.882 120.200 0.155 0.000 2.072 93 E HA -0.205 4.154 4.350 0.015 0.000 0.191 93 E C 1.733 178.381 176.600 0.080 0.000 0.985 93 E CA 0.978 57.440 56.400 0.104 0.000 0.801 93 E CB -0.132 29.608 29.700 0.066 0.000 0.750 93 E HN 0.324 nan 8.360 nan 0.000 0.452 94 Y N 0.023 120.287 120.300 -0.061 0.000 2.207 94 Y HA -0.230 4.329 4.550 0.016 0.000 0.287 94 Y C 1.352 177.068 175.900 -0.307 0.000 1.156 94 Y CA 1.472 59.439 58.100 -0.221 0.000 1.182 94 Y CB -0.042 38.209 38.460 -0.349 0.000 0.979 94 Y HN -0.041 nan 8.280 nan 0.000 0.521 95 F N 0.008 120.024 119.950 0.109 0.000 2.727 95 F HA 0.299 4.835 4.527 0.015 0.000 0.302 95 F C 1.733 177.559 175.800 0.044 0.000 1.097 95 F CA 0.501 58.531 58.000 0.050 0.000 1.330 95 F CB -0.065 38.992 39.000 0.094 0.000 1.084 95 F HN 0.081 nan 8.300 nan 0.000 0.578 96 G N 0.776 109.673 108.800 0.162 0.000 2.323 96 G HA2 -0.360 3.609 3.960 0.015 0.000 0.292 96 G HA3 -0.360 3.609 3.960 0.015 0.000 0.292 96 G C -0.265 174.739 174.900 0.174 0.000 1.040 96 G CA 0.035 45.202 45.100 0.112 0.000 0.942 96 G HN 0.445 nan 8.290 nan 0.000 0.506 97 Y N -0.238 120.129 120.300 0.112 0.000 2.342 97 Y HA 0.582 5.141 4.550 0.015 0.000 0.334 97 Y C -0.021 175.924 175.900 0.075 0.000 1.067 97 Y CA -1.043 57.114 58.100 0.095 0.000 1.128 97 Y CB 1.828 40.361 38.460 0.121 0.000 1.200 97 Y HN 0.190 nan 8.280 nan 0.000 0.464 98 V N 5.566 125.103 119.914 -0.629 0.000 2.409 98 V HA 0.889 5.018 4.120 0.015 0.000 0.291 98 V C -0.021 175.680 176.094 -0.654 0.000 1.020 98 V CA 0.001 62.056 62.300 -0.408 0.000 0.848 98 V CB 0.811 32.483 31.823 -0.252 0.000 0.990 98 V HN 1.075 nan 8.190 nan 0.000 0.430 99 G N 2.886 111.551 108.800 -0.224 0.000 2.352 99 G HA2 0.500 4.469 3.960 0.015 0.000 0.303 99 G HA3 0.500 4.469 3.960 0.015 0.000 0.303 99 G C -0.538 174.365 174.900 0.006 0.000 1.593 99 G CA -0.163 44.861 45.100 -0.127 0.000 0.963 99 G HN 1.003 nan 8.290 nan 0.000 0.685 100 G N -1.154 107.575 108.800 -0.118 0.000 2.462 100 G HA2 0.811 4.780 3.960 0.015 0.000 0.319 100 G HA3 0.811 4.780 3.960 0.015 0.000 0.319 100 G C -1.227 173.489 174.900 -0.306 0.000 1.171 100 G CA -0.772 44.287 45.100 -0.068 0.000 0.920 100 G HN 0.589 nan 8.290 nan 0.000 0.499 101 F N -0.822 119.194 119.950 0.111 0.000 2.588 101 F HA 0.421 4.957 4.527 0.015 0.000 0.310 101 F C -0.256 175.612 175.800 0.114 0.000 1.082 101 F CA -0.870 57.196 58.000 0.110 0.000 0.929 101 F CB 2.460 41.501 39.000 0.068 0.000 1.254 101 F HN 0.374 nan 8.300 nan 0.000 0.455 102 L N 4.449 125.856 121.223 0.306 0.000 2.265 102 L HA 0.568 4.917 4.340 0.015 0.000 0.288 102 L C -0.844 176.178 176.870 0.253 0.000 1.058 102 L CA -0.137 54.834 54.840 0.219 0.000 0.809 102 L CB 0.156 42.307 42.059 0.153 0.000 1.179 102 L HN 0.423 nan 8.230 nan 0.000 0.429 103 I N 5.491 126.214 120.570 0.254 0.000 2.312 103 I HA 0.331 4.511 4.170 0.015 0.000 0.290 103 I C -0.296 175.959 176.117 0.231 0.000 1.008 103 I CA -0.338 61.133 61.300 0.286 0.000 1.226 103 I CB 0.956 39.208 38.000 0.420 0.000 1.371 103 I HN 0.572 nan 8.210 nan 0.000 0.468 104 Q N 5.717 125.625 119.800 0.180 0.000 2.381 104 Q HA 0.376 4.725 4.340 0.015 0.000 0.263 104 Q C -0.616 175.470 176.000 0.142 0.000 1.030 104 Q CA -0.597 55.260 55.803 0.089 0.000 0.772 104 Q CB 2.007 30.784 28.738 0.064 0.000 1.232 104 Q HN 0.776 nan 8.270 nan 0.000 0.476 105 S N 0.967 116.755 115.700 0.147 0.000 2.651 105 S HA 0.787 5.266 4.470 0.015 0.000 0.291 105 S C -0.231 174.401 174.600 0.054 0.000 1.141 105 S CA -0.680 57.626 58.200 0.177 0.000 1.027 105 S CB 2.141 65.540 63.200 0.332 0.000 1.043 105 S HN 0.384 nan 8.310 nan 0.000 0.530 106 S N 0.295 116.017 115.700 0.037 0.000 2.588 106 S HA 0.565 5.044 4.470 0.015 0.000 0.269 106 S C -1.823 172.729 174.600 -0.079 0.000 1.157 106 S CA -0.908 57.279 58.200 -0.023 0.000 0.824 106 S CB 1.084 64.293 63.200 0.015 0.000 1.126 106 S HN 0.905 nan 8.310 nan 0.000 0.464 107 N N 1.448 120.027 118.700 -0.201 0.000 2.240 107 N HA 0.387 5.136 4.740 0.015 0.000 0.302 107 N C -0.034 175.295 175.510 -0.302 0.000 1.106 107 N CA -0.857 51.924 53.050 -0.449 0.000 0.778 107 N CB 1.007 38.846 38.487 -1.080 0.000 1.431 107 N HN 0.642 nan 8.380 nan 0.000 0.479 108 N N 0.928 119.534 118.700 -0.156 0.000 2.280 108 N HA 0.018 4.767 4.740 0.015 0.000 0.192 108 N C -0.854 174.734 175.510 0.130 0.000 1.109 108 N CA -0.020 53.053 53.050 0.039 0.000 0.855 108 N CB -0.054 38.519 38.487 0.143 0.000 0.974 108 N HN 0.410 nan 8.380 nan 0.000 0.482 109 F N -1.456 118.542 119.950 0.081 0.000 2.458 109 F HA 0.626 5.162 4.527 0.015 0.000 0.330 109 F C -1.480 174.381 175.800 0.102 0.000 1.082 109 F CA -2.919 55.132 58.000 0.085 0.000 0.995 109 F CB -0.043 39.011 39.000 0.090 0.000 1.170 109 F HN -0.331 nan 8.300 nan 0.000 0.478 110 P HA -0.348 nan 4.420 nan 0.000 0.228 110 P C -0.157 177.281 177.300 0.230 0.000 1.155 110 P CA 2.671 65.887 63.100 0.193 0.000 0.873 110 P CB -0.532 31.270 31.700 0.170 0.000 0.769 111 H N -1.783 117.342 119.070 0.092 0.000 4.560 111 H HA -0.193 4.372 4.556 0.016 0.000 0.259 111 H C 0.431 175.810 175.328 0.086 0.000 0.556 111 H CA 0.603 56.676 56.048 0.042 0.000 0.698 111 H CB -1.190 28.560 29.762 -0.020 0.000 1.001 111 H HN 0.339 nan 8.280 nan 0.000 0.304 112 S N 2.088 117.302 115.700 -0.809 0.000 3.007 112 S HA -0.281 4.198 4.470 0.015 0.000 0.633 112 S C 0.853 175.338 174.600 -0.191 0.000 3.004 112 S CA 2.546 60.395 58.200 -0.586 0.000 3.245 112 S CB -1.798 60.921 63.200 -0.802 0.000 0.331 112 S HN 2.376 nan 8.310 nan 0.000 1.768 113 S N 0.382 116.014 115.700 -0.113 0.000 3.581 113 S HA 0.167 4.646 4.470 0.015 0.000 0.354 113 S C 2.060 176.652 174.600 -0.013 0.000 1.059 113 S CA 1.413 59.593 58.200 -0.033 0.000 1.060 113 S CB -2.432 60.762 63.200 -0.010 0.000 0.908 113 S HN 2.626 nan 8.310 nan 0.000 0.475 114 G N 0.468 109.263 108.800 -0.009 0.000 2.662 114 G HA2 0.013 3.982 3.960 0.015 0.000 0.236 114 G HA3 0.013 3.982 3.960 0.015 0.000 0.236 114 G C -0.480 174.464 174.900 0.074 0.000 1.212 114 G CA -0.533 44.581 45.100 0.022 0.000 0.968 114 G HN 1.435 nan 8.290 nan 0.000 0.576 115 L N -1.001 120.288 121.223 0.111 0.000 3.271 115 L HA 0.032 4.381 4.340 0.015 0.000 0.625 115 L C 1.129 178.130 176.870 0.219 0.000 1.016 115 L CA 0.761 55.705 54.840 0.174 0.000 1.256 115 L CB -2.444 39.818 42.059 0.337 0.000 1.457 115 L HN 2.335 nan 8.230 nan 0.000 0.754 116 A N 2.813 125.721 122.820 0.146 0.000 2.444 116 A HA 0.484 4.813 4.320 0.015 0.000 0.273 116 A C 1.325 179.037 177.584 0.214 0.000 1.136 116 A CA 0.353 52.477 52.037 0.145 0.000 0.799 116 A CB 0.417 19.471 19.000 0.090 0.000 1.081 116 A HN 0.965 nan 8.150 nan 0.000 0.509 117 S N 2.206 118.067 115.700 0.268 0.000 2.478 117 S HA -0.087 4.392 4.470 0.015 0.000 0.222 117 S C 1.989 176.725 174.600 0.227 0.000 1.008 117 S CA 0.935 59.330 58.200 0.325 0.000 0.928 117 S CB -0.492 62.846 63.200 0.229 0.000 0.781 117 S HN 0.965 nan 8.310 nan 0.000 0.518 118 S N 2.926 118.745 115.700 0.198 0.000 2.422 118 S HA -0.310 4.169 4.470 0.015 0.000 0.248 118 S C 2.177 176.973 174.600 0.327 0.000 1.069 118 S CA 2.368 60.723 58.200 0.259 0.000 1.214 118 S CB -1.367 61.934 63.200 0.169 0.000 1.122 118 S HN 0.943 nan 8.310 nan 0.000 0.432 119 A N 0.965 123.899 122.820 0.189 0.000 1.865 119 A HA -0.097 4.233 4.320 0.015 0.000 0.217 119 A C 2.554 180.228 177.584 0.149 0.000 1.191 119 A CA 2.861 54.983 52.037 0.143 0.000 0.623 119 A CB -1.364 17.681 19.000 0.075 0.000 0.826 119 A HN 1.012 nan 8.150 nan 0.000 0.444 120 S N -0.646 115.131 115.700 0.128 0.000 2.406 120 S HA -0.087 4.393 4.470 0.015 0.000 0.228 120 S C 1.986 176.666 174.600 0.133 0.000 1.020 120 S CA 1.441 59.693 58.200 0.086 0.000 0.965 120 S CB -0.551 62.714 63.200 0.109 0.000 0.798 120 S HN 0.440 nan 8.310 nan 0.000 0.488 121 S N 1.409 117.236 115.700 0.212 0.000 2.368 121 S HA 0.114 4.593 4.470 0.015 0.000 0.224 121 S C 1.370 176.184 174.600 0.356 0.000 1.029 121 S CA 1.141 59.477 58.200 0.227 0.000 0.988 121 S CB -0.563 62.669 63.200 0.053 0.000 0.838 121 S HN 0.552 nan 8.310 nan 0.000 0.462 122 F N 1.845 121.964 119.950 0.281 0.000 2.234 122 F HA 0.049 4.586 4.527 0.016 0.000 0.299 122 F C 2.464 178.305 175.800 0.068 0.000 1.087 122 F CA 0.620 58.717 58.000 0.160 0.000 1.340 122 F CB -0.628 38.362 39.000 -0.017 0.000 1.031 122 F HN 0.170 nan 8.300 nan 0.000 0.500 123 A N -0.072 122.870 122.820 0.204 0.000 1.898 123 A HA -0.033 4.296 4.320 0.015 0.000 0.216 123 A C 2.413 179.974 177.584 -0.038 0.000 1.181 123 A CA 1.607 53.665 52.037 0.036 0.000 0.620 123 A CB -1.250 17.552 19.000 -0.331 0.000 0.819 123 A HN 0.279 nan 8.150 nan 0.000 0.442 124 A N -0.457 122.335 122.820 -0.047 0.000 1.902 124 A HA -0.017 4.312 4.320 0.015 0.000 0.217 124 A C 2.128 179.673 177.584 -0.065 0.000 1.181 124 A CA 1.729 53.713 52.037 -0.087 0.000 0.623 124 A CB -0.621 18.333 19.000 -0.077 0.000 0.818 124 A HN 0.712 nan 8.150 nan 0.000 0.443 125 L N -0.128 121.075 121.223 -0.034 0.000 2.017 125 L HA -0.111 4.239 4.340 0.015 0.000 0.208 125 L C 2.394 179.208 176.870 -0.093 0.000 1.073 125 L CA 2.882 57.627 54.840 -0.158 0.000 0.745 125 L CB -1.240 40.523 42.059 -0.492 0.000 0.894 125 L HN 0.359 nan 8.230 nan 0.000 0.432 126 T N -0.167 114.429 114.554 0.070 0.000 2.684 126 T HA -0.206 4.153 4.350 0.015 0.000 0.267 126 T C 1.866 176.593 174.700 0.046 0.000 1.036 126 T CA 1.906 64.081 62.100 0.125 0.000 1.148 126 T CB -0.173 68.888 68.868 0.322 0.000 0.863 126 T HN 0.375 nan 8.240 nan 0.000 0.436 127 K N 0.221 120.666 120.400 0.075 0.000 2.026 127 K HA -0.075 4.254 4.320 0.015 0.000 0.208 127 K C 2.713 179.272 176.600 -0.069 0.000 1.048 127 K CA 1.320 57.623 56.287 0.027 0.000 0.929 127 K CB -0.618 31.875 32.500 -0.011 0.000 0.713 127 K HN 0.315 nan 8.250 nan 0.000 0.439 128 C N 0.902 120.134 119.300 -0.114 0.000 2.429 128 C HA -0.032 4.437 4.460 0.015 0.000 0.277 128 C C 2.872 177.703 174.990 -0.266 0.000 1.262 128 C CA 1.091 60.023 59.018 -0.143 0.000 1.733 128 C CB -0.882 26.777 27.740 -0.135 0.000 2.010 128 C HN 0.534 nan 8.230 nan 0.000 0.483 129 A N -0.375 122.256 122.820 -0.315 0.000 1.969 129 A HA -0.064 4.265 4.320 0.015 0.000 0.218 129 A C 2.350 179.635 177.584 -0.498 0.000 1.169 129 A CA 2.110 53.857 52.037 -0.483 0.000 0.635 129 A CB -0.770 17.986 19.000 -0.407 0.000 0.810 129 A HN 0.618 nan 8.150 nan 0.000 0.445 130 S N -0.018 115.508 115.700 -0.290 0.000 2.368 130 S HA -0.096 4.384 4.470 0.015 0.000 0.224 130 S C 1.833 176.209 174.600 -0.374 0.000 1.029 130 S CA 1.293 59.352 58.200 -0.234 0.000 0.988 130 S CB -0.318 62.870 63.200 -0.021 0.000 0.838 130 S HN 0.480 nan 8.310 nan 0.000 0.462 131 I N 2.078 122.475 120.570 -0.288 0.000 2.113 131 I HA -0.166 4.014 4.170 0.015 0.000 0.238 131 I C 2.780 178.594 176.117 -0.504 0.000 1.070 131 I CA 1.474 62.627 61.300 -0.246 0.000 1.332 131 I CB -1.845 36.107 38.000 -0.081 0.000 1.044 131 I HN 0.231 nan 8.210 nan 0.000 0.402 132 A N 0.858 123.165 122.820 -0.855 0.000 1.865 132 A HA -0.200 4.129 4.320 0.015 0.000 0.217 132 A C 2.241 179.094 177.584 -1.218 0.000 1.191 132 A CA 1.579 52.619 52.037 -1.661 0.000 0.623 132 A CB -0.897 17.014 19.000 -1.815 0.000 0.826 132 A HN 0.316 nan 8.150 nan 0.000 0.444 133 L N -0.229 120.331 121.223 -1.106 0.000 2.056 133 L HA -0.083 4.266 4.340 0.015 0.000 0.207 133 L C 2.843 179.118 176.870 -0.992 0.000 1.078 133 L CA 2.127 56.294 54.840 -1.121 0.000 0.749 133 L CB -1.219 40.015 42.059 -1.375 0.000 0.901 133 L HN 0.482 nan 8.230 nan 0.000 0.433 134 S N -0.832 114.275 115.700 -0.989 0.000 2.359 134 S HA -0.218 4.261 4.470 0.015 0.000 0.224 134 S C 1.950 176.414 174.600 -0.227 0.000 1.035 134 S CA 1.539 59.469 58.200 -0.450 0.000 1.018 134 S CB -0.066 63.005 63.200 -0.215 0.000 0.876 134 S HN 0.495 nan 8.310 nan 0.000 0.448 135 E N 0.307 120.360 120.200 -0.245 0.000 2.031 135 E HA -0.103 4.257 4.350 0.015 0.000 0.193 135 E C 2.196 178.763 176.600 -0.055 0.000 0.994 135 E CA 1.450 57.799 56.400 -0.086 0.000 0.800 135 E CB -0.280 29.429 29.700 0.016 0.000 0.752 135 E HN 0.491 nan 8.360 nan 0.000 0.447 136 L N 0.423 121.552 121.223 -0.156 0.000 2.079 136 L HA -0.164 4.186 4.340 0.015 0.000 0.210 136 L C 2.639 179.549 176.870 0.067 0.000 1.081 136 L CA 1.634 56.456 54.840 -0.029 0.000 0.752 136 L CB -0.454 41.514 42.059 -0.153 0.000 0.896 136 L HN 0.300 nan 8.230 nan 0.000 0.433 137 T N -4.680 109.890 114.554 0.026 0.000 3.086 137 T HA 0.086 4.446 4.350 0.015 0.000 0.250 137 T C 0.725 175.472 174.700 0.079 0.000 1.074 137 T CA -0.277 61.887 62.100 0.107 0.000 0.988 137 T CB 0.174 69.145 68.868 0.172 0.000 0.988 137 T HN 0.347 nan 8.240 nan 0.000 0.530 138 Q N 0.007 119.834 119.800 0.046 0.000 2.463 138 Q HA -0.152 4.197 4.340 0.015 0.000 0.299 138 Q C -0.582 175.459 176.000 0.069 0.000 1.353 138 Q CA 0.441 56.274 55.803 0.049 0.000 0.828 138 Q CB -1.463 27.305 28.738 0.050 0.000 1.157 138 Q HN 0.480 nan 8.270 nan 0.000 0.436 139 K N 0.317 120.777 120.400 0.100 0.000 2.166 139 K HA 0.528 4.857 4.320 0.015 0.000 0.245 139 K C -2.507 174.187 176.600 0.157 0.000 0.967 139 K CA -2.222 54.157 56.287 0.154 0.000 0.863 139 K CB 1.067 33.751 32.500 0.306 0.000 1.107 139 K HN -0.191 nan 8.250 nan 0.000 0.436 140 P HA -0.015 nan 4.420 nan 0.000 0.268 140 P C -1.127 176.285 177.300 0.186 0.000 1.204 140 P CA -0.368 62.803 63.100 0.119 0.000 0.768 140 P CB 0.410 32.159 31.700 0.081 0.000 0.842 141 L N 6.834 128.138 121.223 0.134 0.000 2.360 141 L HA 0.364 4.713 4.340 0.015 0.000 0.276 141 L C -2.205 174.738 176.870 0.122 0.000 1.121 141 L CA -1.713 53.213 54.840 0.143 0.000 0.845 141 L CB -0.278 41.822 42.059 0.067 0.000 1.143 141 L HN 0.299 nan 8.230 nan 0.000 0.452 142 P HA 0.182 nan 4.420 nan 0.000 0.269 142 P C -0.826 176.480 177.300 0.011 0.000 1.209 142 P CA -0.284 62.848 63.100 0.052 0.000 0.776 142 P CB 0.586 32.272 31.700 -0.024 0.000 0.876 143 S N 2.200 117.896 115.700 -0.007 0.000 2.608 143 S HA 0.124 4.603 4.470 0.015 0.000 0.261 143 S C 1.474 176.044 174.600 -0.050 0.000 1.314 143 S CA -0.530 57.663 58.200 -0.012 0.000 0.992 143 S CB 0.096 63.294 63.200 -0.004 0.000 0.935 143 S HN 0.223 nan 8.310 nan 0.000 0.564 144 I N 1.268 121.818 120.570 -0.034 0.000 2.118 144 I HA -0.195 3.984 4.170 0.015 0.000 0.241 144 I C 2.071 178.090 176.117 -0.163 0.000 1.070 144 I CA 1.731 62.991 61.300 -0.067 0.000 1.327 144 I CB -1.599 36.381 38.000 -0.034 0.000 1.034 144 I HN 0.684 nan 8.210 nan 0.000 0.405 145 D N 0.688 121.055 120.400 -0.055 0.000 2.123 145 D HA -0.194 4.456 4.640 0.015 0.000 0.196 145 D C 2.128 178.344 176.300 -0.139 0.000 0.992 145 D CA 1.210 55.200 54.000 -0.015 0.000 0.833 145 D CB -0.162 40.666 40.800 0.047 0.000 0.954 145 D HN 0.506 nan 8.370 nan 0.000 0.455 146 E N 0.386 120.499 120.200 -0.144 0.000 2.106 146 E HA -0.133 4.226 4.350 0.015 0.000 0.192 146 E C 2.149 178.566 176.600 -0.306 0.000 0.984 146 E CA 0.511 56.803 56.400 -0.180 0.000 0.806 146 E CB -0.066 29.560 29.700 -0.122 0.000 0.750 146 E HN 0.393 nan 8.360 nan 0.000 0.458 147 Q N 0.328 119.906 119.800 -0.370 0.000 2.167 147 Q HA -0.102 4.247 4.340 0.015 0.000 0.202 147 Q C 2.228 177.671 176.000 -0.929 0.000 0.970 147 Q CA 1.107 56.607 55.803 -0.505 0.000 0.855 147 Q CB -0.098 28.432 28.738 -0.346 0.000 0.911 147 Q HN 0.222 nan 8.270 nan 0.000 0.438 148 A N 1.095 123.222 122.820 -1.155 0.000 1.877 148 A HA -0.224 4.106 4.320 0.015 0.000 0.216 148 A C 2.068 179.327 177.584 -0.540 0.000 1.186 148 A CA 1.182 52.533 52.037 -1.144 0.000 0.620 148 A CB -0.375 18.279 19.000 -0.576 0.000 0.822 148 A HN 0.264 nan 8.150 nan 0.000 0.443 149 Q N -0.195 119.382 119.800 -0.372 0.000 2.061 149 Q HA -0.160 4.190 4.340 0.015 0.000 0.204 149 Q C 2.230 178.106 176.000 -0.207 0.000 0.984 149 Q CA 1.468 57.129 55.803 -0.237 0.000 0.846 149 Q CB -0.521 28.115 28.738 -0.170 0.000 0.902 149 Q HN 0.712 nan 8.270 nan 0.000 0.421 150 L N 0.152 121.226 121.223 -0.248 0.000 2.027 150 L HA -0.152 4.197 4.340 0.015 0.000 0.206 150 L C 2.709 179.585 176.870 0.011 0.000 1.074 150 L CA 1.095 55.833 54.840 -0.171 0.000 0.745 150 L CB -0.573 41.306 42.059 -0.300 0.000 0.898 150 L HN 0.174 nan 8.230 nan 0.000 0.433 151 S N -0.158 115.518 115.700 -0.040 0.000 2.383 151 S HA -0.263 4.216 4.470 0.015 0.000 0.229 151 S C 2.122 176.677 174.600 -0.075 0.000 1.030 151 S CA 1.679 59.917 58.200 0.064 0.000 1.002 151 S CB -0.197 63.097 63.200 0.157 0.000 0.829 151 S HN 0.307 nan 8.310 nan 0.000 0.467 152 R N 1.396 121.807 120.500 -0.148 0.000 2.117 152 R HA -0.027 4.323 4.340 0.015 0.000 0.243 152 R C 1.975 178.217 176.300 -0.096 0.000 1.143 152 R CA 1.810 57.792 56.100 -0.197 0.000 0.968 152 R CB -1.037 29.116 30.300 -0.246 0.000 0.863 152 R HN 0.522 nan 8.270 nan 0.000 0.444 153 L N -0.817 120.395 121.223 -0.018 0.000 2.265 153 L HA 0.010 4.359 4.340 0.015 0.000 0.215 153 L C 2.287 179.181 176.870 0.040 0.000 1.117 153 L CA 1.289 56.157 54.840 0.045 0.000 0.782 153 L CB -0.575 41.540 42.059 0.093 0.000 0.914 153 L HN 0.518 nan 8.230 nan 0.000 0.441 154 G N -1.768 106.981 108.800 -0.085 0.000 2.559 154 G HA2 -0.038 3.931 3.960 0.015 0.000 0.209 154 G HA3 -0.038 3.931 3.960 0.015 0.000 0.209 154 G C 0.538 175.071 174.900 -0.612 0.000 1.151 154 G CA 0.460 45.402 45.100 -0.264 0.000 0.824 154 G HN 0.229 nan 8.290 nan 0.000 0.543 155 S N -0.629 114.724 115.700 -0.579 0.000 2.776 155 S HA 0.510 4.989 4.470 0.015 0.000 0.284 155 S C 1.243 175.709 174.600 -0.222 0.000 1.160 155 S CA 0.379 58.263 58.200 -0.527 0.000 1.051 155 S CB 1.052 63.780 63.200 -0.787 0.000 1.037 155 S HN 0.362 nan 8.310 nan 0.000 0.485 156 G N 3.043 111.815 108.800 -0.046 0.000 2.491 156 G HA2 -0.194 3.775 3.960 0.015 0.000 0.218 156 G HA3 -0.194 3.775 3.960 0.015 0.000 0.218 156 G C 1.455 176.213 174.900 -0.236 0.000 1.180 156 G CA 1.404 46.464 45.100 -0.067 0.000 0.774 156 G HN 0.760 nan 8.290 nan 0.000 0.562 157 S N 1.027 116.756 115.700 0.049 0.000 2.400 157 S HA -0.199 4.280 4.470 0.015 0.000 0.232 157 S C 2.696 177.275 174.600 -0.034 0.000 1.025 157 S CA 1.768 60.009 58.200 0.067 0.000 0.993 157 S CB -0.395 62.895 63.200 0.150 0.000 0.808 157 S HN 0.717 nan 8.310 nan 0.000 0.478 158 S N 1.561 117.231 115.700 -0.049 0.000 2.419 158 S HA -0.167 4.312 4.470 0.015 0.000 0.233 158 S C 2.244 176.891 174.600 0.079 0.000 1.016 158 S CA 1.115 59.329 58.200 0.023 0.000 0.974 158 S CB -1.310 61.944 63.200 0.091 0.000 0.786 158 S HN 0.822 nan 8.310 nan 0.000 0.492 159 C N 1.704 120.940 119.300 -0.106 0.000 2.419 159 C HA 0.184 4.653 4.460 0.015 0.000 0.281 159 C C 2.588 177.619 174.990 0.069 0.000 1.336 159 C CA 0.326 59.280 59.018 -0.105 0.000 1.770 159 C CB -1.471 25.936 27.740 -0.555 0.000 1.929 159 C HN 0.542 nan 8.230 nan 0.000 0.509 160 R N 1.151 121.633 120.500 -0.029 0.000 2.276 160 R HA 0.037 4.386 4.340 0.015 0.000 0.203 160 R C 2.078 178.447 176.300 0.115 0.000 1.017 160 R CA 1.017 57.176 56.100 0.099 0.000 1.010 160 R CB -0.244 30.094 30.300 0.063 0.000 0.900 160 R HN 0.542 nan 8.270 nan 0.000 0.469 161 S N 0.185 115.903 115.700 0.030 0.000 2.603 161 S HA 0.062 4.542 4.470 0.015 0.000 0.220 161 S C 0.677 175.079 174.600 -0.330 0.000 0.967 161 S CA 0.443 58.556 58.200 -0.145 0.000 0.920 161 S CB 0.019 63.091 63.200 -0.213 0.000 0.773 161 S HN 0.209 nan 8.310 nan 0.000 0.529 162 F N 0.366 120.160 119.950 -0.261 0.000 2.765 162 F HA 0.315 4.851 4.527 0.015 0.000 0.302 162 F C -0.010 175.277 175.800 -0.855 0.000 1.111 162 F CA -0.140 57.527 58.000 -0.554 0.000 1.359 162 F CB 0.206 38.779 39.000 -0.711 0.000 1.097 162 F HN 0.115 nan 8.300 nan 0.000 0.577 163 Y N -0.396 119.929 120.300 0.041 0.000 2.570 163 Y HA 0.750 5.309 4.550 0.015 0.000 0.345 163 Y C -0.100 175.768 175.900 -0.054 0.000 1.014 163 Y CA -1.848 56.258 58.100 0.011 0.000 1.063 163 Y CB 1.547 40.026 38.460 0.031 0.000 1.272 163 Y HN -0.220 nan 8.280 nan 0.000 0.477 164 A N 1.269 124.146 122.820 0.094 0.000 2.604 164 A HA 0.603 4.932 4.320 0.015 0.000 0.295 164 A C -2.425 175.169 177.584 0.017 0.000 1.067 164 A CA -1.191 50.822 52.037 -0.040 0.000 0.683 164 A CB 1.053 19.985 19.000 -0.114 0.000 1.281 164 A HN 0.518 nan 8.150 nan 0.000 0.407 165 P HA 0.093 nan 4.420 nan 0.000 0.230 165 P C -0.340 176.690 177.300 -0.450 0.000 1.168 165 P CA 0.817 63.737 63.100 -0.301 0.000 0.793 165 P CB 0.185 31.745 31.700 -0.232 0.000 0.851 166 W N 0.620 121.926 121.300 0.010 0.000 2.632 166 W HA 0.635 5.303 4.660 0.015 0.000 0.328 166 W C -0.652 175.879 176.519 0.019 0.000 1.044 166 W CA -0.789 56.573 57.345 0.029 0.000 1.225 166 W CB 1.686 31.156 29.460 0.016 0.000 1.396 166 W HN -0.138 nan 8.180 nan 0.000 0.499 167 A N 3.349 126.330 122.820 0.268 0.000 2.343 167 A HA 0.803 5.132 4.320 0.015 0.000 0.316 167 A C -1.930 175.736 177.584 0.137 0.000 1.104 167 A CA -0.730 51.405 52.037 0.163 0.000 0.768 167 A CB 1.132 20.240 19.000 0.180 0.000 1.213 167 A HN 0.668 nan 8.150 nan 0.000 0.456 168 L N 2.611 123.863 121.223 0.049 0.000 2.325 168 L HA 0.763 5.112 4.340 0.015 0.000 0.281 168 L C -1.569 175.367 176.870 0.110 0.000 1.004 168 L CA -0.327 54.554 54.840 0.067 0.000 0.823 168 L CB 1.291 43.355 42.059 0.008 0.000 1.236 168 L HN 0.737 nan 8.230 nan 0.000 0.415 169 W N 6.145 127.406 121.300 -0.066 0.000 2.338 169 W HA 0.686 5.355 4.660 0.015 0.000 0.315 169 W C -1.279 175.195 176.519 -0.076 0.000 1.005 169 W CA -0.747 56.544 57.345 -0.090 0.000 1.380 169 W CB 1.361 30.759 29.460 -0.104 0.000 1.235 169 W HN 0.583 nan 8.180 nan 0.000 0.409 170 T N 4.702 119.309 114.554 0.088 0.000 2.881 170 T HA 0.590 4.950 4.350 0.015 0.000 0.290 170 T C 0.577 175.246 174.700 -0.052 0.000 1.000 170 T CA 0.401 62.455 62.100 -0.077 0.000 0.978 170 T CB 1.458 70.302 68.868 -0.039 0.000 0.997 170 T HN 0.860 nan 8.240 nan 0.000 0.443 171 G N 4.094 112.813 108.800 -0.135 0.000 2.591 171 G HA2 -0.327 3.642 3.960 0.015 0.000 0.298 171 G HA3 -0.327 3.642 3.960 0.015 0.000 0.298 171 G C 0.445 175.357 174.900 0.020 0.000 1.195 171 G CA 0.751 45.811 45.100 -0.068 0.000 0.989 171 G HN 0.883 nan 8.290 nan 0.000 0.551 172 D N 0.849 121.281 120.400 0.053 0.000 2.328 172 D HA 0.262 4.911 4.640 0.015 0.000 0.221 172 D C 0.745 177.110 176.300 0.108 0.000 1.072 172 D CA 0.881 54.937 54.000 0.092 0.000 0.850 172 D CB 0.301 41.128 40.800 0.044 0.000 0.922 172 D HN 0.668 nan 8.370 nan 0.000 0.516 173 K N 0.379 120.856 120.400 0.128 0.000 2.371 173 K HA 0.541 4.870 4.320 0.015 0.000 0.251 173 K C -1.723 174.942 176.600 0.108 0.000 0.934 173 K CA -0.876 55.455 56.287 0.074 0.000 0.798 173 K CB 2.330 34.837 32.500 0.012 0.000 1.204 173 K HN -0.145 nan 8.250 nan 0.000 0.427 174 V N 2.609 122.481 119.914 -0.071 0.000 2.588 174 V HA 0.575 4.704 4.120 0.015 0.000 0.304 174 V C -0.762 174.970 176.094 -0.604 0.000 1.042 174 V CA -0.579 61.587 62.300 -0.224 0.000 0.877 174 V CB 1.465 33.103 31.823 -0.307 0.000 0.996 174 V HN 1.024 nan 8.190 nan 0.000 0.425 175 S N 2.827 118.075 115.700 -0.752 0.000 2.636 175 S HA 0.879 5.358 4.470 0.015 0.000 0.268 175 S C -0.539 173.676 174.600 -0.641 0.000 1.159 175 S CA -0.280 57.270 58.200 -1.084 0.000 0.815 175 S CB 1.560 64.492 63.200 -0.445 0.000 1.130 175 S HN 1.591 nan 8.310 nan 0.000 0.471 176 A N 0.661 123.287 122.820 -0.324 0.000 2.371 176 A HA 0.740 5.069 4.320 0.015 0.000 0.257 176 A C -0.241 177.344 177.584 0.001 0.000 1.089 176 A CA -0.613 51.432 52.037 0.013 0.000 0.794 176 A CB -0.107 18.987 19.000 0.156 0.000 1.029 176 A HN 1.144 nan 8.150 nan 0.000 0.488 177 I N 0.918 121.529 120.570 0.067 0.000 2.533 177 I HA 0.313 4.492 4.170 0.015 0.000 0.290 177 I C -1.329 174.821 176.117 0.055 0.000 1.056 177 I CA -0.699 60.614 61.300 0.021 0.000 1.057 177 I CB 1.889 39.868 38.000 -0.035 0.000 1.240 177 I HN 0.694 nan 8.210 nan 0.000 0.423 178 D N 7.799 128.211 120.400 0.020 0.000 2.336 178 D HA 0.441 5.090 4.640 0.015 0.000 0.249 178 D C -1.067 175.201 176.300 -0.052 0.000 1.213 178 D CA 0.265 54.290 54.000 0.041 0.000 0.870 178 D CB 0.574 41.398 40.800 0.040 0.000 1.076 178 D HN 0.357 nan 8.370 nan 0.000 0.483 179 L N 4.750 125.925 121.223 -0.080 0.000 2.341 179 L HA 0.425 4.774 4.340 0.015 0.000 0.267 179 L C -1.484 175.400 176.870 0.024 0.000 1.009 179 L CA -2.198 52.486 54.840 -0.259 0.000 0.819 179 L CB 1.984 43.398 42.059 -1.075 0.000 1.323 179 L HN 0.233 nan 8.230 nan 0.000 0.425 180 P HA -0.143 nan 4.420 nan 0.000 0.222 180 P C -1.010 176.188 177.300 -0.169 0.000 1.142 180 P CA 1.369 64.420 63.100 -0.082 0.000 0.788 180 P CB -0.015 31.558 31.700 -0.211 0.000 0.767 181 Y N -1.353 119.237 120.300 0.483 0.000 2.338 181 Y HA 0.319 4.879 4.550 0.016 0.000 0.328 181 Y C 1.318 177.655 175.900 0.729 0.000 0.965 181 Y CA -0.594 57.830 58.100 0.540 0.000 1.208 181 Y CB 1.716 40.561 38.460 0.643 0.000 1.132 181 Y HN -0.295 nan 8.280 nan 0.000 0.469 182 K N 0.667 121.412 120.400 0.575 0.000 2.329 182 K HA 0.125 4.455 4.320 0.015 0.000 0.198 182 K C -0.546 176.273 176.600 0.365 0.000 1.085 182 K CA 0.349 56.926 56.287 0.483 0.000 0.961 182 K CB 0.674 33.368 32.500 0.323 0.000 0.971 182 K HN 0.547 nan 8.250 nan 0.000 0.502 183 D N 2.525 123.092 120.400 0.279 0.000 2.540 183 D HA 0.188 4.837 4.640 0.015 0.000 0.251 183 D C -0.318 176.093 176.300 0.185 0.000 1.159 183 D CA 0.011 54.143 54.000 0.219 0.000 0.974 183 D CB 0.662 41.552 40.800 0.150 0.000 0.996 183 D HN 0.050 nan 8.370 nan 0.000 0.512 184 L N 0.774 122.096 121.223 0.165 0.000 2.421 184 L HA 0.362 4.711 4.340 0.015 0.000 0.263 184 L C 0.164 177.120 176.870 0.143 0.000 1.122 184 L CA -0.998 53.887 54.840 0.075 0.000 0.804 184 L CB 0.837 42.784 42.059 -0.187 0.000 1.150 184 L HN 0.099 nan 8.230 nan 0.000 0.457 185 L N 1.557 122.888 121.223 0.179 0.000 2.265 185 L HA 0.347 4.696 4.340 0.015 0.000 0.289 185 L C -0.483 176.562 176.870 0.290 0.000 1.033 185 L CA -0.019 54.950 54.840 0.215 0.000 0.814 185 L CB 0.632 42.803 42.059 0.187 0.000 1.203 185 L HN 0.441 nan 8.230 nan 0.000 0.423 186 H N 4.040 123.201 119.070 0.151 0.000 2.488 186 H HA 0.605 5.170 4.556 0.015 0.000 0.322 186 H C -1.238 174.165 175.328 0.125 0.000 1.078 186 H CA -0.170 55.961 56.048 0.139 0.000 1.260 186 H CB 0.888 30.736 29.762 0.143 0.000 1.425 186 H HN 0.744 nan 8.280 nan 0.000 0.471 187 Q N 3.461 123.115 119.800 -0.244 0.000 2.389 187 Q HA 0.529 4.878 4.340 0.015 0.000 0.277 187 Q C -1.352 174.414 176.000 -0.390 0.000 1.082 187 Q CA -1.346 54.300 55.803 -0.261 0.000 0.810 187 Q CB 3.304 32.048 28.738 0.010 0.000 1.374 187 Q HN 0.407 nan 8.270 nan 0.000 0.422 188 V N 2.766 122.464 119.914 -0.360 0.000 2.409 188 V HA 0.381 4.510 4.120 0.015 0.000 0.291 188 V C -0.361 175.606 176.094 -0.211 0.000 1.020 188 V CA -0.823 61.245 62.300 -0.386 0.000 0.848 188 V CB 1.510 33.081 31.823 -0.420 0.000 0.990 188 V HN 0.661 nan 8.190 nan 0.000 0.430 189 I N 5.141 125.592 120.570 -0.199 0.000 2.337 189 I HA 0.227 4.406 4.170 0.015 0.000 0.291 189 I C 0.154 176.203 176.117 -0.114 0.000 1.046 189 I CA -0.165 61.058 61.300 -0.128 0.000 1.324 189 I CB 1.381 39.264 38.000 -0.196 0.000 1.409 189 I HN 0.270 nan 8.210 nan 0.000 0.494 190 V N 7.695 127.595 119.914 -0.024 0.000 2.389 190 V HA 0.257 4.386 4.120 0.015 0.000 0.264 190 V C 0.465 176.600 176.094 0.069 0.000 1.049 190 V CA -0.299 62.004 62.300 0.005 0.000 0.932 190 V CB 1.066 32.904 31.823 0.025 0.000 1.011 190 V HN 0.357 nan 8.190 nan 0.000 0.475 191 I N 4.290 124.885 120.570 0.042 0.000 2.354 191 I HA 0.246 4.425 4.170 0.015 0.000 0.286 191 I C 0.676 176.834 176.117 0.067 0.000 1.007 191 I CA 0.097 61.446 61.300 0.083 0.000 1.167 191 I CB 1.465 39.500 38.000 0.058 0.000 1.320 191 I HN 0.605 nan 8.210 nan 0.000 0.458 192 S N 4.775 120.519 115.700 0.072 0.000 2.552 192 S HA 0.114 4.593 4.470 0.015 0.000 0.289 192 S C 0.564 175.202 174.600 0.064 0.000 1.304 192 S CA -0.087 58.147 58.200 0.056 0.000 1.063 192 S CB 0.377 63.607 63.200 0.050 0.000 0.848 192 S HN 0.610 nan 8.310 nan 0.000 0.499 193 S N 3.534 119.270 115.700 0.060 0.000 2.579 193 S HA 0.168 4.647 4.470 0.015 0.000 0.275 193 S C 0.328 174.966 174.600 0.064 0.000 1.345 193 S CA -0.544 57.703 58.200 0.078 0.000 1.031 193 S CB 0.523 63.768 63.200 0.075 0.000 0.892 193 S HN 0.792 nan 8.310 nan 0.000 0.529 194 Q N 0.851 120.692 119.800 0.067 0.000 2.382 194 Q HA 0.165 4.515 4.340 0.015 0.000 0.229 194 Q C 1.301 177.321 176.000 0.033 0.000 1.006 194 Q CA -0.457 55.373 55.803 0.045 0.000 0.916 194 Q CB 0.497 29.258 28.738 0.038 0.000 1.235 194 Q HN 0.724 nan 8.270 nan 0.000 0.512 195 E N 0.926 121.139 120.200 0.023 0.000 2.086 195 E HA -0.244 4.115 4.350 0.015 0.000 0.205 195 E C -0.077 176.530 176.600 0.012 0.000 1.027 195 E CA 1.572 57.982 56.400 0.017 0.000 0.830 195 E CB 0.209 29.916 29.700 0.012 0.000 0.751 195 E HN 0.268 nan 8.360 nan 0.000 0.456 196 K N 0.991 121.391 120.400 0.001 0.000 2.961 196 K HA 0.165 4.495 4.320 0.015 0.000 0.187 196 K C -1.118 175.463 176.600 -0.031 0.000 1.110 196 K CA -0.168 56.111 56.287 -0.013 0.000 0.968 196 K CB 1.024 33.511 32.500 -0.023 0.000 1.287 196 K HN 0.079 nan 8.250 nan 0.000 0.578 197 E N 1.854 122.052 120.200 -0.004 0.000 2.414 197 E HA 0.039 4.399 4.350 0.015 0.000 0.263 197 E C -0.463 176.118 176.600 -0.032 0.000 1.000 197 E CA -0.092 56.312 56.400 0.007 0.000 0.914 197 E CB 0.615 30.370 29.700 0.091 0.000 0.948 197 E HN 0.318 nan 8.360 nan 0.000 0.444 198 I N 6.954 127.457 120.570 -0.111 0.000 2.416 198 I HA 0.124 4.303 4.170 0.015 0.000 0.288 198 I C -1.935 174.163 176.117 -0.032 0.000 1.051 198 I CA -2.000 59.182 61.300 -0.198 0.000 1.375 198 I CB 0.759 38.408 38.000 -0.585 0.000 1.407 198 I HN 0.405 nan 8.210 nan 0.000 0.516 199 P HA -0.030 nan 4.420 nan 0.000 0.266 199 P C 0.761 178.015 177.300 -0.077 0.000 1.195 199 P CA 0.151 63.229 63.100 -0.036 0.000 0.768 199 P CB 0.787 32.464 31.700 -0.038 0.000 0.838 200 S N 2.976 118.611 115.700 -0.109 0.000 2.380 200 S HA -0.275 4.205 4.470 0.015 0.000 0.229 200 S C 1.885 176.246 174.600 -0.398 0.000 1.043 200 S CA 1.611 59.665 58.200 -0.244 0.000 1.038 200 S CB -0.406 62.691 63.200 -0.171 0.000 0.872 200 S HN 0.394 nan 8.310 nan 0.000 0.456 201 R N -0.293 120.103 120.500 -0.173 0.000 2.115 201 R HA 0.035 4.384 4.340 0.015 0.000 0.226 201 R C 2.080 178.352 176.300 -0.046 0.000 1.100 201 R CA 1.345 57.409 56.100 -0.060 0.000 0.980 201 R CB -0.195 30.124 30.300 0.032 0.000 0.875 201 R HN 0.401 nan 8.270 nan 0.000 0.445 202 V N 0.485 120.351 119.914 -0.079 0.000 2.667 202 V HA -0.100 4.029 4.120 0.015 0.000 0.252 202 V C 2.261 178.313 176.094 -0.070 0.000 1.065 202 V CA 1.559 63.815 62.300 -0.074 0.000 1.083 202 V CB -0.160 31.591 31.823 -0.120 0.000 0.692 202 V HN 0.442 nan 8.190 nan 0.000 0.468 203 A N -0.706 122.059 122.820 -0.090 0.000 1.933 203 A HA -0.234 4.095 4.320 0.015 0.000 0.218 203 A C 2.059 179.803 177.584 0.266 0.000 1.175 203 A CA 1.645 53.742 52.037 0.099 0.000 0.628 203 A CB -0.711 18.303 19.000 0.024 0.000 0.814 203 A HN 0.618 nan 8.150 nan 0.000 0.444 204 H N 0.251 119.433 119.070 0.186 0.000 2.457 204 H HA -0.064 4.501 4.556 0.015 0.000 0.297 204 H C 1.831 177.207 175.328 0.080 0.000 1.092 204 H CA 1.648 57.782 56.048 0.142 0.000 1.309 204 H CB -0.089 29.709 29.762 0.060 0.000 1.382 204 H HN 0.602 nan 8.280 nan 0.000 0.535 205 K N 0.060 120.553 120.400 0.155 0.000 2.099 205 K HA 0.066 4.395 4.320 0.015 0.000 0.203 205 K C 2.375 178.976 176.600 0.001 0.000 1.047 205 K CA 0.327 56.644 56.287 0.049 0.000 0.963 205 K CB 0.078 32.592 32.500 0.024 0.000 0.759 205 K HN 0.090 nan 8.250 nan 0.000 0.451 206 L N 1.695 122.950 121.223 0.054 0.000 2.079 206 L HA -0.175 4.174 4.340 0.015 0.000 0.210 206 L C 2.398 179.322 176.870 0.090 0.000 1.081 206 L CA 0.975 55.862 54.840 0.079 0.000 0.752 206 L CB -0.939 41.204 42.059 0.140 0.000 0.896 206 L HN 0.072 nan 8.230 nan 0.000 0.433 207 V N -3.097 116.901 119.914 0.140 0.000 2.982 207 V HA -0.224 3.905 4.120 0.015 0.000 0.265 207 V C 2.190 178.094 176.094 -0.317 0.000 1.122 207 V CA 1.344 63.672 62.300 0.047 0.000 1.143 207 V CB -0.982 30.938 31.823 0.161 0.000 0.726 207 V HN 0.421 nan 8.190 nan 0.000 0.507 208 K N 1.589 121.654 120.400 -0.559 0.000 2.152 208 K HA -0.133 4.196 4.320 0.015 0.000 0.206 208 K C 2.046 178.386 176.600 -0.434 0.000 1.048 208 K CA 1.923 57.644 56.287 -0.943 0.000 0.933 208 K CB -0.461 31.708 32.500 -0.550 0.000 0.721 208 K HN 0.809 nan 8.250 nan 0.000 0.447 209 T N -2.042 112.386 114.554 -0.209 0.000 3.169 209 T HA 0.053 4.412 4.350 0.015 0.000 0.250 209 T C 0.612 175.264 174.700 -0.080 0.000 1.111 209 T CA -0.389 61.647 62.100 -0.106 0.000 1.010 209 T CB 0.245 69.075 68.868 -0.063 0.000 0.984 209 T HN -0.066 nan 8.240 nan 0.000 0.537 210 S N 2.860 118.519 115.700 -0.069 0.000 2.523 210 S HA 0.307 4.787 4.470 0.015 0.000 0.275 210 S C -1.143 173.392 174.600 -0.109 0.000 1.281 210 S CA -1.623 56.536 58.200 -0.069 0.000 1.050 210 S CB 1.213 64.421 63.200 0.012 0.000 0.937 210 S HN 0.143 nan 8.310 nan 0.000 0.492 211 P HA -0.047 nan 4.420 nan 0.000 0.228 211 P C 0.432 177.550 177.300 -0.303 0.000 1.151 211 P CA 0.951 63.836 63.100 -0.359 0.000 0.770 211 P CB -0.086 31.287 31.700 -0.545 0.000 0.786 212 F N -2.892 117.073 119.950 0.026 0.000 2.727 212 F HA 0.150 4.684 4.527 0.011 0.000 0.302 212 F C 2.264 178.080 175.800 0.027 0.000 1.097 212 F CA -0.728 57.273 58.000 0.002 0.000 1.330 212 F CB -1.258 37.722 39.000 -0.033 0.000 1.084 212 F HN -0.152 nan 8.300 nan 0.000 0.578 213 Y N 2.258 122.590 120.300 0.054 0.000 2.163 213 Y HA -0.229 4.330 4.550 0.015 0.000 0.288 213 Y C 2.364 178.267 175.900 0.005 0.000 1.136 213 Y CA 2.136 60.245 58.100 0.016 0.000 1.147 213 Y CB -0.438 38.020 38.460 -0.005 0.000 0.987 213 Y HN 0.292 nan 8.280 nan 0.000 0.509 214 E N -1.161 119.069 120.200 0.049 0.000 2.130 214 E HA -0.248 4.111 4.350 0.015 0.000 0.196 214 E C 1.525 178.065 176.600 -0.099 0.000 0.998 214 E CA 1.970 58.345 56.400 -0.043 0.000 0.806 214 E CB -0.860 28.855 29.700 0.025 0.000 0.738 214 E HN 0.551 nan 8.360 nan 0.000 0.459 215 T N -1.880 112.645 114.554 -0.048 0.000 3.086 215 T HA 0.218 4.577 4.350 0.015 0.000 0.250 215 T C 1.510 176.156 174.700 -0.090 0.000 1.074 215 T CA 0.063 62.131 62.100 -0.054 0.000 0.988 215 T CB 0.485 69.352 68.868 -0.001 0.000 0.988 215 T HN -0.002 nan 8.240 nan 0.000 0.530 216 R N 2.554 122.973 120.500 -0.135 0.000 2.096 216 R HA -0.025 4.324 4.340 0.015 0.000 0.240 216 R C 2.255 178.462 176.300 -0.155 0.000 1.139 216 R CA 2.141 58.151 56.100 -0.150 0.000 0.952 216 R CB -1.258 28.919 30.300 -0.205 0.000 0.854 216 R HN 0.363 nan 8.270 nan 0.000 0.436 217 S N 0.375 115.961 115.700 -0.190 0.000 2.383 217 S HA -0.102 4.377 4.470 0.015 0.000 0.227 217 S C 1.695 176.226 174.600 -0.115 0.000 1.026 217 S CA 1.410 59.517 58.200 -0.155 0.000 0.981 217 S CB -0.222 62.875 63.200 -0.172 0.000 0.818 217 S HN 0.469 nan 8.310 nan 0.000 0.472 218 E N 1.024 121.160 120.200 -0.106 0.000 2.058 218 E HA -0.140 4.220 4.350 0.015 0.000 0.194 218 E C 2.392 178.945 176.600 -0.079 0.000 0.997 218 E CA 1.005 57.355 56.400 -0.083 0.000 0.801 218 E CB -0.099 29.557 29.700 -0.073 0.000 0.746 218 E HN 0.370 nan 8.360 nan 0.000 0.450 219 R N 0.281 120.730 120.500 -0.086 0.000 2.096 219 R HA -0.091 4.259 4.340 0.015 0.000 0.235 219 R C 2.399 178.654 176.300 -0.074 0.000 1.127 219 R CA 1.023 57.072 56.100 -0.086 0.000 0.968 219 R CB -0.338 29.900 30.300 -0.103 0.000 0.861 219 R HN 0.124 nan 8.270 nan 0.000 0.440 220 A N 1.511 124.285 122.820 -0.076 0.000 1.883 220 A HA -0.189 4.140 4.320 0.015 0.000 0.217 220 A C 1.968 179.523 177.584 -0.049 0.000 1.186 220 A CA 1.347 53.349 52.037 -0.058 0.000 0.624 220 A CB -0.248 18.712 19.000 -0.066 0.000 0.822 220 A HN 0.166 nan 8.150 nan 0.000 0.444 221 E N -0.095 120.069 120.200 -0.060 0.000 2.051 221 E HA -0.137 4.222 4.350 0.015 0.000 0.192 221 E C 2.405 178.979 176.600 -0.042 0.000 0.991 221 E CA 1.297 57.666 56.400 -0.052 0.000 0.799 221 E CB -0.715 28.948 29.700 -0.061 0.000 0.748 221 E HN 0.560 nan 8.360 nan 0.000 0.449 222 A N 1.565 124.356 122.820 -0.048 0.000 1.940 222 A HA -0.228 4.101 4.320 0.015 0.000 0.219 222 A C 1.963 179.526 177.584 -0.035 0.000 1.176 222 A CA 1.821 53.831 52.037 -0.044 0.000 0.631 222 A CB -0.872 18.096 19.000 -0.054 0.000 0.814 222 A HN 0.308 nan 8.150 nan 0.000 0.446 223 N N -0.653 118.026 118.700 -0.034 0.000 2.120 223 N HA -0.136 4.613 4.740 0.015 0.000 0.188 223 N C 1.679 177.186 175.510 -0.005 0.000 1.024 223 N CA 1.162 54.200 53.050 -0.021 0.000 0.852 223 N CB -0.214 38.262 38.487 -0.018 0.000 1.003 223 N HN 0.396 nan 8.380 nan 0.000 0.424 224 L N 2.093 123.314 121.223 -0.004 0.000 2.012 224 L HA -0.157 4.192 4.340 0.015 0.000 0.210 224 L C 1.811 178.687 176.870 0.010 0.000 1.073 224 L CA 1.757 56.603 54.840 0.010 0.000 0.748 224 L CB -0.378 41.680 42.059 -0.002 0.000 0.891 224 L HN -0.000 nan 8.230 nan 0.000 0.431 225 K N -0.716 119.681 120.400 -0.005 0.000 2.032 225 K HA -0.170 4.160 4.320 0.015 0.000 0.209 225 K C 2.076 178.679 176.600 0.004 0.000 1.048 225 K CA 1.853 58.138 56.287 -0.005 0.000 0.927 225 K CB -0.384 32.106 32.500 -0.016 0.000 0.712 225 K HN 0.358 nan 8.250 nan 0.000 0.441 226 L N 0.526 121.747 121.223 -0.003 0.000 2.056 226 L HA -0.177 4.172 4.340 0.015 0.000 0.207 226 L C 2.415 179.289 176.870 0.007 0.000 1.078 226 L CA 0.403 55.239 54.840 -0.006 0.000 0.749 226 L CB -0.415 41.632 42.059 -0.020 0.000 0.901 226 L HN 0.158 nan 8.230 nan 0.000 0.433 227 L N -0.268 120.970 121.223 0.024 0.000 1.994 227 L HA -0.218 4.131 4.340 0.015 0.000 0.208 227 L C 2.353 179.336 176.870 0.188 0.000 1.071 227 L CA 1.771 56.651 54.840 0.067 0.000 0.745 227 L CB -0.572 41.548 42.059 0.101 0.000 0.892 227 L HN 0.050 nan 8.230 nan 0.000 0.431 228 L N -0.002 121.308 121.223 0.146 0.000 2.042 228 L HA -0.241 4.108 4.340 0.015 0.000 0.210 228 L C 2.431 179.383 176.870 0.137 0.000 1.076 228 L CA 2.002 56.925 54.840 0.138 0.000 0.749 228 L CB -1.525 40.553 42.059 0.031 0.000 0.893 228 L HN 0.523 nan 8.230 nan 0.000 0.432 229 N N -0.241 118.505 118.700 0.077 0.000 2.120 229 N HA -0.168 4.582 4.740 0.015 0.000 0.188 229 N C 1.768 177.317 175.510 0.064 0.000 1.024 229 N CA 1.576 54.658 53.050 0.055 0.000 0.852 229 N CB -0.103 38.399 38.487 0.024 0.000 1.003 229 N HN 0.310 nan 8.380 nan 0.000 0.424 230 A N -0.748 122.097 122.820 0.042 0.000 1.933 230 A HA -0.030 4.299 4.320 0.015 0.000 0.218 230 A C 2.044 179.641 177.584 0.022 0.000 1.175 230 A CA 0.963 52.993 52.037 -0.011 0.000 0.628 230 A CB -1.006 17.926 19.000 -0.113 0.000 0.814 230 A HN 0.367 nan 8.150 nan 0.000 0.444 231 F N -0.107 119.865 119.950 0.037 0.000 2.113 231 F HA -0.106 4.430 4.527 0.015 0.000 0.297 231 F C 2.380 178.214 175.800 0.056 0.000 1.103 231 F CA 1.800 59.847 58.000 0.079 0.000 1.248 231 F CB -0.328 38.644 39.000 -0.046 0.000 0.999 231 F HN 0.302 nan 8.300 nan 0.000 0.475 232 E N 0.465 120.793 120.200 0.213 0.000 2.160 232 E HA -0.199 4.161 4.350 0.015 0.000 0.195 232 E C 1.338 177.991 176.600 0.088 0.000 0.991 232 E CA 1.464 57.931 56.400 0.111 0.000 0.810 232 E CB -0.395 29.348 29.700 0.072 0.000 0.742 232 E HN 0.215 nan 8.360 nan 0.000 0.466 233 N N 0.634 119.390 118.700 0.094 0.000 2.322 233 N HA 0.007 4.756 4.740 0.015 0.000 0.194 233 N C -0.406 175.169 175.510 0.108 0.000 1.126 233 N CA 0.225 53.322 53.050 0.079 0.000 0.845 233 N CB 0.516 39.039 38.487 0.060 0.000 0.976 233 N HN 0.042 nan 8.380 nan 0.000 0.475 234 K N 0.849 121.342 120.400 0.155 0.000 3.035 234 K HA -0.187 4.142 4.320 0.015 0.000 0.262 234 K C -0.546 176.234 176.600 0.300 0.000 1.024 234 K CA 0.536 56.969 56.287 0.244 0.000 0.748 234 K CB -1.630 30.945 32.500 0.126 0.000 1.247 234 K HN 0.266 nan 8.250 nan 0.000 0.482 235 D N 0.366 120.893 120.400 0.212 0.000 2.524 235 D HA 0.048 4.697 4.640 0.015 0.000 0.222 235 D C 1.054 177.432 176.300 0.129 0.000 1.142 235 D CA -0.418 53.671 54.000 0.149 0.000 0.973 235 D CB -0.121 40.713 40.800 0.057 0.000 1.025 235 D HN 0.315 nan 8.370 nan 0.000 0.519 236 W N 2.852 124.155 121.300 0.005 0.000 2.363 236 W HA -0.214 4.456 4.660 0.016 0.000 0.296 236 W C 0.907 177.443 176.519 0.028 0.000 1.212 236 W CA 1.174 58.471 57.345 -0.081 0.000 1.260 236 W CB 0.084 29.517 29.460 -0.045 0.000 1.131 236 W HN 0.236 nan 8.180 nan 0.000 0.530 237 T N 0.196 114.882 114.554 0.219 0.000 2.746 237 T HA -0.189 4.170 4.350 0.015 0.000 0.267 237 T C 1.935 176.513 174.700 -0.204 0.000 1.039 237 T CA 2.021 64.120 62.100 -0.002 0.000 1.142 237 T CB -0.469 68.463 68.868 0.106 0.000 0.866 237 T HN 0.027 nan 8.240 nan 0.000 0.444 238 S N 0.753 116.361 115.700 -0.153 0.000 2.406 238 S HA 0.017 4.496 4.470 0.015 0.000 0.228 238 S C 2.019 176.445 174.600 -0.291 0.000 1.020 238 S CA 0.435 58.514 58.200 -0.202 0.000 0.965 238 S CB -0.264 62.863 63.200 -0.122 0.000 0.798 238 S HN 0.321 nan 8.310 nan 0.000 0.488 239 I N 0.945 121.290 120.570 -0.375 0.000 2.163 239 I HA -0.179 4.001 4.170 0.015 0.000 0.243 239 I C 2.192 178.036 176.117 -0.454 0.000 1.085 239 I CA 1.531 62.526 61.300 -0.508 0.000 1.347 239 I CB -1.516 35.963 38.000 -0.868 0.000 1.044 239 I HN 0.355 nan 8.210 nan 0.000 0.408 240 Y N 2.431 122.332 120.300 -0.665 0.000 2.097 240 Y HA -0.298 4.261 4.550 0.015 0.000 0.282 240 Y C 2.703 178.313 175.900 -0.483 0.000 1.152 240 Y CA 1.949 59.681 58.100 -0.613 0.000 1.136 240 Y CB -0.778 37.131 38.460 -0.919 0.000 0.975 240 Y HN 0.261 nan 8.280 nan 0.000 0.498 241 Q N 0.052 119.284 119.800 -0.948 0.000 2.084 241 Q HA -0.149 4.200 4.340 0.015 0.000 0.202 241 Q C 2.395 177.971 176.000 -0.706 0.000 0.978 241 Q CA 2.213 57.406 55.803 -1.016 0.000 0.844 241 Q CB -0.241 28.083 28.738 -0.691 0.000 0.898 241 Q HN 0.581 nan 8.270 nan 0.000 0.426 242 I N 0.112 120.450 120.570 -0.387 0.000 2.163 242 I HA -0.299 3.880 4.170 0.015 0.000 0.240 242 I C 2.373 178.408 176.117 -0.136 0.000 1.081 242 I CA 0.714 61.908 61.300 -0.177 0.000 1.353 242 I CB -0.408 37.526 38.000 -0.110 0.000 1.054 242 I HN 0.291 nan 8.210 nan 0.000 0.407 243 C N 0.168 119.392 119.300 -0.127 0.000 2.411 243 C HA -0.205 4.264 4.460 0.015 0.000 0.279 243 C C 2.631 177.662 174.990 0.069 0.000 1.288 243 C CA 0.316 59.338 59.018 0.006 0.000 1.764 243 C CB -1.190 26.566 27.740 0.027 0.000 1.974 243 C HN 0.702 nan 8.230 nan 0.000 0.498 244 W N 1.083 122.175 121.300 -0.347 0.000 2.353 244 W HA -0.168 4.500 4.660 0.014 0.000 0.319 244 W C 2.388 178.481 176.519 -0.710 0.000 1.207 244 W CA 1.889 58.915 57.345 -0.531 0.000 1.291 244 W CB -0.976 27.985 29.460 -0.832 0.000 1.159 244 W HN 0.541 nan 8.180 nan 0.000 0.478 245 H N -0.309 118.644 119.070 -0.196 0.000 2.387 245 H HA -0.230 4.335 4.556 0.015 0.000 0.299 245 H C 2.023 177.164 175.328 -0.312 0.000 1.099 245 H CA 1.885 57.774 56.048 -0.265 0.000 1.315 245 H CB -0.155 29.507 29.762 -0.166 0.000 1.380 245 H HN 0.102 nan 8.280 nan 0.000 0.513 246 E N 1.361 121.506 120.200 -0.092 0.000 2.023 246 E HA -0.204 4.156 4.350 0.015 0.000 0.196 246 E C 1.976 178.547 176.600 -0.049 0.000 1.003 246 E CA 1.779 58.149 56.400 -0.050 0.000 0.809 246 E CB -0.433 29.280 29.700 0.023 0.000 0.755 246 E HN 0.556 nan 8.360 nan 0.000 0.449 247 F N 0.095 119.998 119.950 -0.078 0.000 2.234 247 F HA 0.070 4.606 4.527 0.014 0.000 0.299 247 F C 1.810 177.583 175.800 -0.045 0.000 1.087 247 F CA 0.800 58.779 58.000 -0.036 0.000 1.340 247 F CB -0.603 38.358 39.000 -0.065 0.000 1.031 247 F HN 0.024 nan 8.300 nan 0.000 0.500 248 L N 0.204 120.920 121.223 -0.846 0.000 2.093 248 L HA -0.115 4.234 4.340 0.015 0.000 0.208 248 L C 1.548 178.267 176.870 -0.251 0.000 1.085 248 L CA 0.920 55.406 54.840 -0.591 0.000 0.755 248 L CB -0.820 40.773 42.059 -0.777 0.000 0.904 248 L HN 0.218 nan 8.230 nan 0.000 0.435 252 Q N 2.058 121.789 119.800 -0.116 0.000 2.170 252 Q HA -0.042 4.307 4.340 0.015 0.000 0.203 252 Q C 1.793 177.745 176.000 -0.080 0.000 0.976 252 Q CA 1.325 57.085 55.803 -0.071 0.000 0.858 252 Q CB 0.074 28.763 28.738 -0.081 0.000 0.907 252 Q HN 0.421 nan 8.270 nan 0.000 0.433 253 L N -0.184 120.908 121.223 -0.218 0.000 2.046 253 L HA -0.175 4.175 4.340 0.015 0.000 0.208 253 L C 2.183 178.955 176.870 -0.163 0.000 1.077 253 L CA 1.023 55.770 54.840 -0.154 0.000 0.747 253 L CB -0.541 41.383 42.059 -0.226 0.000 0.896 253 L HN 0.266 nan 8.230 nan 0.000 0.432 254 F N 0.889 120.685 119.950 -0.257 0.000 2.134 254 F HA -0.225 4.310 4.527 0.012 0.000 0.299 254 F C 2.455 177.855 175.800 -0.666 0.000 1.097 254 F CA 1.406 58.949 58.000 -0.762 0.000 1.264 254 F CB -0.833 37.502 39.000 -1.108 0.000 1.001 254 F HN 0.188 nan 8.300 nan 0.000 0.479 255 K N -0.016 120.287 120.400 -0.161 0.000 2.444 255 K HA 0.064 4.394 4.320 0.015 0.000 0.193 255 K C 0.859 177.449 176.600 -0.016 0.000 1.024 255 K CA 1.225 57.461 56.287 -0.086 0.000 1.077 255 K CB -0.514 31.968 32.500 -0.031 0.000 0.833 255 K HN 0.311 nan 8.250 nan 0.000 0.517 256 T N -1.572 112.980 114.554 -0.004 0.000 3.085 256 T HA 0.175 4.534 4.350 0.015 0.000 0.264 256 T C 1.188 175.874 174.700 -0.024 0.000 1.019 256 T CA -0.354 61.748 62.100 0.003 0.000 0.910 256 T CB -1.104 67.790 68.868 0.044 0.000 1.059 256 T HN 0.403 nan 8.240 nan 0.000 0.542 257 C N 0.514 119.821 119.300 0.011 0.000 2.641 257 C HA 0.493 4.963 4.460 0.015 0.000 0.318 257 C C 1.966 176.971 174.990 0.026 0.000 1.490 257 C CA -0.590 58.444 59.018 0.026 0.000 2.260 257 C CB 0.323 28.125 27.740 0.104 0.000 2.103 257 C HN 0.512 nan 8.230 nan 0.000 0.641 258 E N 0.302 120.513 120.200 0.018 0.000 2.070 258 E HA -0.156 4.203 4.350 0.015 0.000 0.197 258 E C 0.264 176.882 176.600 0.030 0.000 1.004 258 E CA 1.339 57.745 56.400 0.010 0.000 0.805 258 E CB 0.092 29.792 29.700 -0.000 0.000 0.744 258 E HN 0.457 nan 8.360 nan 0.000 0.451 259 K N 1.051 121.490 120.400 0.065 0.000 2.499 259 K HA 0.298 4.627 4.320 0.015 0.000 0.215 259 K C -2.651 174.046 176.600 0.161 0.000 1.041 259 K CA -2.027 54.306 56.287 0.077 0.000 1.031 259 K CB 1.258 33.785 32.500 0.046 0.000 1.479 259 K HN -0.016 nan 8.250 nan 0.000 0.518 260 P HA -0.078 nan 4.420 nan 0.000 0.263 260 P C -0.604 176.812 177.300 0.193 0.000 1.175 260 P CA 0.358 63.527 63.100 0.116 0.000 0.761 260 P CB 0.154 31.881 31.700 0.046 0.000 0.794 261 F N -0.382 119.551 119.950 -0.027 0.000 2.643 261 F HA 0.844 5.380 4.527 0.014 0.000 0.314 261 F C -0.706 175.023 175.800 -0.118 0.000 1.096 261 F CA -1.253 56.681 58.000 -0.110 0.000 0.953 261 F CB 1.436 40.315 39.000 -0.202 0.000 1.345 261 F HN 0.220 nan 8.300 nan 0.000 0.468 262 S N 0.486 116.120 115.700 -0.110 0.000 2.543 262 S HA 0.464 4.943 4.470 0.015 0.000 0.271 262 S C -1.060 173.452 174.600 -0.147 0.000 1.148 262 S CA -0.476 57.630 58.200 -0.157 0.000 0.914 262 S CB 0.756 63.947 63.200 -0.015 0.000 1.096 262 S HN 0.677 nan 8.310 nan 0.000 0.471 263 Y N 2.798 123.182 120.300 0.140 0.000 2.436 263 Y HA 0.453 5.014 4.550 0.019 0.000 0.288 263 Y C 0.924 176.887 175.900 0.105 0.000 1.112 263 Y CA 0.005 58.182 58.100 0.129 0.000 1.220 263 Y CB 0.141 38.709 38.460 0.180 0.000 1.073 263 Y HN 0.511 nan 8.280 nan 0.000 0.552 264 I N 1.730 122.456 120.570 0.259 0.000 2.496 264 I HA 0.100 4.280 4.170 0.015 0.000 0.285 264 I C 0.612 176.770 176.117 0.070 0.000 1.080 264 I CA 0.056 61.428 61.300 0.120 0.000 1.404 264 I CB 0.656 38.704 38.000 0.081 0.000 1.403 264 I HN 0.141 nan 8.210 nan 0.000 0.539 265 T N 0.310 114.885 114.554 0.034 0.000 2.773 265 T HA 0.226 4.585 4.350 0.015 0.000 0.278 265 T C 0.820 175.485 174.700 -0.060 0.000 1.011 265 T CA -0.608 61.494 62.100 0.003 0.000 1.014 265 T CB 1.456 70.332 68.868 0.013 0.000 1.293 265 T HN 0.626 nan 8.240 nan 0.000 0.554 266 D N 0.625 120.960 120.400 -0.108 0.000 2.144 266 D HA -0.173 4.477 4.640 0.015 0.000 0.199 266 D C 1.364 177.296 176.300 -0.614 0.000 0.984 266 D CA 1.092 54.924 54.000 -0.280 0.000 0.834 266 D CB -0.618 40.067 40.800 -0.190 0.000 0.955 266 D HN 0.447 nan 8.370 nan 0.000 0.465 267 N N 0.505 119.028 118.700 -0.295 0.000 2.120 267 N HA -0.094 4.655 4.740 0.015 0.000 0.188 267 N C 1.851 177.374 175.510 0.022 0.000 1.024 267 N CA 1.816 54.804 53.050 -0.104 0.000 0.852 267 N CB -0.583 37.960 38.487 0.094 0.000 1.003 267 N HN 0.328 nan 8.380 nan 0.000 0.424 268 T N 2.137 116.684 114.554 -0.012 0.000 2.777 268 T HA 0.008 4.367 4.350 0.015 0.000 0.266 268 T C 2.208 176.914 174.700 0.009 0.000 1.040 268 T CA 0.614 62.707 62.100 -0.011 0.000 1.141 268 T CB -0.298 68.562 68.868 -0.014 0.000 0.868 268 T HN 0.132 nan 8.240 nan 0.000 0.444 269 L N 0.124 121.340 121.223 -0.012 0.000 2.131 269 L HA -0.124 4.225 4.340 0.015 0.000 0.210 269 L C 2.548 179.533 176.870 0.192 0.000 1.092 269 L CA 1.459 56.337 54.840 0.064 0.000 0.759 269 L CB -0.714 41.367 42.059 0.037 0.000 0.903 269 L HN 0.474 nan 8.230 nan 0.000 0.435 270 H N -1.046 118.109 119.070 0.143 0.000 2.321 270 H HA -0.193 4.372 4.556 0.014 0.000 0.300 270 H C 2.182 177.617 175.328 0.179 0.000 1.087 270 H CA 1.256 57.405 56.048 0.168 0.000 1.319 270 H CB 0.243 30.126 29.762 0.202 0.000 1.379 270 H HN 0.187 nan 8.280 nan 0.000 0.501 271 I N 0.827 121.562 120.570 0.276 0.000 2.500 271 I HA -0.154 4.025 4.170 0.015 0.000 0.252 271 I C 1.883 178.113 176.117 0.188 0.000 1.142 271 I CA 0.966 62.355 61.300 0.147 0.000 1.451 271 I CB -0.230 37.611 38.000 -0.264 0.000 1.093 271 I HN 0.193 nan 8.210 nan 0.000 0.430 272 L N -0.595 120.744 121.223 0.193 0.000 2.046 272 L HA -0.211 4.139 4.340 0.015 0.000 0.208 272 L C 2.647 179.764 176.870 0.410 0.000 1.077 272 L CA 1.675 56.711 54.840 0.327 0.000 0.747 272 L CB -0.769 41.443 42.059 0.255 0.000 0.896 272 L HN 0.294 nan 8.230 nan 0.000 0.432 273 S N -0.454 115.430 115.700 0.306 0.000 2.368 273 S HA -0.145 4.335 4.470 0.015 0.000 0.225 273 S C 1.965 176.695 174.600 0.217 0.000 1.030 273 S CA 1.219 59.574 58.200 0.260 0.000 0.999 273 S CB -0.112 63.220 63.200 0.220 0.000 0.844 273 S HN 0.186 nan 8.310 nan 0.000 0.459 274 V N 2.103 122.132 119.914 0.191 0.000 2.407 274 V HA -0.145 3.984 4.120 0.015 0.000 0.248 274 V C 2.209 178.424 176.094 0.202 0.000 1.055 274 V CA 1.805 64.161 62.300 0.094 0.000 1.049 274 V CB -0.616 31.187 31.823 -0.034 0.000 0.662 274 V HN 0.536 nan 8.190 nan 0.000 0.455 275 I N -0.519 120.242 120.570 0.319 0.000 2.394 275 I HA -0.197 3.983 4.170 0.015 0.000 0.251 275 I C 2.512 178.836 176.117 0.345 0.000 1.136 275 I CA 1.373 62.879 61.300 0.344 0.000 1.425 275 I CB -0.342 37.831 38.000 0.289 0.000 1.079 275 I HN 0.400 nan 8.210 nan 0.000 0.425 276 E N 0.935 121.287 120.200 0.253 0.000 2.028 276 E HA -0.186 4.173 4.350 0.015 0.000 0.191 276 E C 2.142 178.859 176.600 0.195 0.000 0.988 276 E CA 0.893 57.381 56.400 0.147 0.000 0.799 276 E CB 0.065 29.801 29.700 0.059 0.000 0.755 276 E HN 0.307 nan 8.360 nan 0.000 0.447 277 K N 0.484 120.996 120.400 0.187 0.000 2.103 277 K HA -0.173 4.157 4.320 0.015 0.000 0.207 277 K C 1.963 178.685 176.600 0.203 0.000 1.048 277 K CA 0.906 57.290 56.287 0.162 0.000 0.930 277 K CB -0.577 32.006 32.500 0.139 0.000 0.716 277 K HN 0.134 nan 8.250 nan 0.000 0.444 278 F N -0.084 119.935 119.950 0.115 0.000 2.113 278 F HA -0.176 4.359 4.527 0.015 0.000 0.297 278 F C 2.181 178.018 175.800 0.061 0.000 1.103 278 F CA 1.267 59.343 58.000 0.127 0.000 1.248 278 F CB -0.419 38.724 39.000 0.239 0.000 0.999 278 F HN 0.011 nan 8.300 nan 0.000 0.475 279 W N 1.220 122.553 121.300 0.054 0.000 2.335 279 W HA -0.260 4.410 4.660 0.015 0.000 0.311 279 W C 2.447 178.890 176.519 -0.128 0.000 1.213 279 W CA 1.778 59.046 57.345 -0.128 0.000 1.274 279 W CB -0.648 28.641 29.460 -0.284 0.000 1.148 279 W HN -0.038 nan 8.180 nan 0.000 0.498 280 N N 0.003 118.809 118.700 0.178 0.000 2.120 280 N HA -0.218 4.531 4.740 0.015 0.000 0.188 280 N C 1.599 177.114 175.510 0.008 0.000 1.024 280 N CA 1.864 54.967 53.050 0.089 0.000 0.852 280 N CB -0.856 37.674 38.487 0.072 0.000 1.003 280 N HN 0.419 nan 8.380 nan 0.000 0.424 281 E N 0.816 120.988 120.200 -0.046 0.000 2.046 281 E HA -0.100 4.259 4.350 0.015 0.000 0.190 281 E C 1.077 177.555 176.600 -0.203 0.000 0.982 281 E CA 0.911 57.245 56.400 -0.109 0.000 0.800 281 E CB 0.232 29.868 29.700 -0.107 0.000 0.756 281 E HN 0.040 nan 8.360 nan 0.000 0.449 282 K N -0.680 119.493 120.400 -0.379 0.000 2.400 282 K HA 0.068 4.397 4.320 0.015 0.000 0.194 282 K C 1.243 177.690 176.600 -0.255 0.000 1.033 282 K CA 0.792 56.838 56.287 -0.403 0.000 1.021 282 K CB 0.672 32.745 32.500 -0.712 0.000 0.808 282 K HN 0.379 nan 8.250 nan 0.000 0.505 283 G N 2.246 110.951 108.800 -0.158 0.000 2.168 283 G HA2 -0.286 3.683 3.960 0.015 0.000 0.263 283 G HA3 -0.286 3.683 3.960 0.015 0.000 0.263 283 G C -0.147 174.713 174.900 -0.067 0.000 0.977 283 G CA 0.952 46.033 45.100 -0.032 0.000 0.659 283 G HN 0.436 nan 8.290 nan 0.000 0.533 284 D N -1.901 118.252 120.400 -0.411 0.000 2.648 284 D HA 0.676 5.325 4.640 0.015 0.000 0.244 284 D C 0.234 175.611 176.300 -1.537 0.000 1.244 284 D CA 1.191 54.674 54.000 -0.862 0.000 0.772 284 D CB 0.992 41.557 40.800 -0.391 0.000 1.379 284 D HN 1.076 nan 8.370 nan 0.000 0.428 285 G N 0.136 107.693 108.800 -2.072 0.000 2.428 285 G HA2 0.495 4.464 3.960 0.015 0.000 0.304 285 G HA3 0.495 4.464 3.960 0.015 0.000 0.304 285 G C -3.035 171.650 174.900 -0.359 0.000 1.303 285 G CA -0.788 43.487 45.100 -1.374 0.000 0.825 285 G HN 0.397 nan 8.290 nan 0.000 0.484 286 P HA 0.474 nan 4.420 nan 0.000 0.279 286 P C -0.279 177.124 177.300 0.172 0.000 1.252 286 P CA -0.293 62.663 63.100 -0.241 0.000 0.811 286 P CB 1.992 33.017 31.700 -1.125 0.000 1.035 287 V N 2.426 122.393 119.914 0.087 0.000 2.583 287 V HA 0.178 4.307 4.120 0.015 0.000 0.287 287 V C 0.481 176.628 176.094 0.088 0.000 1.051 287 V CA -0.066 62.228 62.300 -0.011 0.000 1.010 287 V CB 1.393 33.006 31.823 -0.350 0.000 0.988 287 V HN 0.275 nan 8.190 nan 0.000 0.478 288 V N 4.103 124.159 119.914 0.237 0.000 2.735 288 V HA 0.802 4.931 4.120 0.015 0.000 0.310 288 V C -0.093 176.049 176.094 0.079 0.000 1.061 288 V CA -0.294 62.118 62.300 0.187 0.000 0.913 288 V CB 2.008 34.073 31.823 0.403 0.000 1.005 288 V HN 0.975 nan 8.190 nan 0.000 0.428 292 A N 0.414 123.202 122.820 -0.053 0.000 3.051 292 A HA 0.578 4.908 4.320 0.015 0.000 0.257 292 A C 0.496 177.517 177.584 -0.938 0.000 1.785 292 A CA 1.075 52.884 52.037 -0.380 0.000 1.420 292 A CB -0.978 17.886 19.000 -0.227 0.000 1.063 292 A HN 0.530 nan 8.150 nan 0.000 0.630 293 G N -0.020 108.248 108.800 -0.887 0.000 2.600 293 G HA2 0.562 4.531 3.960 0.015 0.000 0.293 293 G HA3 0.562 4.531 3.960 0.015 0.000 0.293 293 G C -2.409 172.329 174.900 -0.269 0.000 1.408 293 G CA -0.315 44.328 45.100 -0.763 0.000 0.782 293 G HN -0.047 nan 8.290 nan 0.000 0.482 294 P HA -0.014 nan 4.420 nan 0.000 0.227 294 P C 0.361 177.667 177.300 0.011 0.000 1.161 294 P CA 0.219 63.369 63.100 0.084 0.000 0.788 294 P CB 0.268 32.040 31.700 0.120 0.000 0.822 295 N N -0.037 118.651 118.700 -0.020 0.000 2.453 295 N HA 0.208 4.958 4.740 0.015 0.000 0.253 295 N C -0.532 174.912 175.510 -0.110 0.000 1.252 295 N CA -0.331 52.670 53.050 -0.082 0.000 0.917 295 N CB 0.884 39.297 38.487 -0.122 0.000 1.117 295 N HN -0.186 nan 8.380 nan 0.000 0.442 296 V N 2.340 122.136 119.914 -0.196 0.000 2.409 296 V HA 0.179 4.308 4.120 0.015 0.000 0.291 296 V C -0.256 175.704 176.094 -0.222 0.000 1.020 296 V CA -0.669 61.510 62.300 -0.200 0.000 0.848 296 V CB 1.124 32.822 31.823 -0.208 0.000 0.990 296 V HN 0.653 nan 8.190 nan 0.000 0.430 297 H N 5.260 124.244 119.070 -0.144 0.000 2.473 297 H HA 0.590 5.155 4.556 0.015 0.000 0.327 297 H C -0.826 174.473 175.328 -0.048 0.000 1.105 297 H CA -0.443 55.585 56.048 -0.033 0.000 1.280 297 H CB 2.111 31.922 29.762 0.082 0.000 1.450 297 H HN 0.403 nan 8.280 nan 0.000 0.492 298 L N 4.270 125.531 121.223 0.064 0.000 2.346 298 L HA 0.435 4.784 4.340 0.015 0.000 0.276 298 L C -0.559 176.325 176.870 0.025 0.000 1.006 298 L CA -0.624 54.181 54.840 -0.058 0.000 0.817 298 L CB 1.882 43.843 42.059 -0.164 0.000 1.272 298 L HN 0.327 nan 8.230 nan 0.000 0.421 299 L N 3.294 124.479 121.223 -0.064 0.000 2.376 299 L HA 0.511 4.861 4.340 0.015 0.000 0.275 299 L C -1.266 175.653 176.870 0.082 0.000 0.987 299 L CA -0.495 54.388 54.840 0.071 0.000 0.828 299 L CB 1.678 43.799 42.059 0.104 0.000 1.249 299 L HN 0.403 nan 8.230 nan 0.000 0.409 300 Y N 1.800 122.224 120.300 0.205 0.000 2.446 300 Y HA 0.514 5.074 4.550 0.016 0.000 0.338 300 Y C 0.526 176.390 175.900 -0.060 0.000 1.055 300 Y CA -0.728 57.436 58.100 0.106 0.000 1.101 300 Y CB 1.695 40.164 38.460 0.016 0.000 1.221 300 Y HN 0.441 nan 8.280 nan 0.000 0.460 301 R N 0.036 120.417 120.500 -0.198 0.000 2.726 301 R HA 0.115 4.464 4.340 0.015 0.000 0.272 301 R C 1.083 177.342 176.300 -0.069 0.000 1.097 301 R CA 0.259 56.170 56.100 -0.316 0.000 1.198 301 R CB 0.474 30.407 30.300 -0.612 0.000 1.114 301 R HN 0.806 nan 8.270 nan 0.000 0.550 302 S N 0.908 116.605 115.700 -0.006 0.000 2.382 302 S HA -0.148 4.332 4.470 0.015 0.000 0.228 302 S C 1.069 175.660 174.600 -0.014 0.000 1.027 302 S CA 1.632 59.846 58.200 0.024 0.000 0.991 302 S CB -0.167 63.067 63.200 0.057 0.000 0.823 302 S HN 0.772 nan 8.310 nan 0.000 0.469 303 D N 0.597 120.970 120.400 -0.045 0.000 2.325 303 D HA -0.018 4.631 4.640 0.015 0.000 0.234 303 D C 0.736 176.984 176.300 -0.087 0.000 1.122 303 D CA 0.148 54.114 54.000 -0.057 0.000 0.850 303 D CB -0.092 40.676 40.800 -0.053 0.000 0.921 303 D HN 0.406 nan 8.370 nan 0.000 0.513 304 Q N -0.325 119.416 119.800 -0.098 0.000 2.194 304 Q HA 0.089 4.439 4.340 0.015 0.000 0.214 304 Q C 1.202 177.091 176.000 -0.185 0.000 0.838 304 Q CA -0.085 55.644 55.803 -0.123 0.000 0.972 304 Q CB 0.798 29.494 28.738 -0.070 0.000 1.131 304 Q HN 0.149 nan 8.270 nan 0.000 0.498 305 T N 1.445 115.919 114.554 -0.133 0.000 2.653 305 T HA -0.214 4.145 4.350 0.015 0.000 0.268 305 T C 1.124 175.728 174.700 -0.159 0.000 1.035 305 T CA 1.826 63.840 62.100 -0.143 0.000 1.154 305 T CB -0.126 68.698 68.868 -0.072 0.000 0.862 305 T HN 0.313 nan 8.240 nan 0.000 0.441 306 D N 0.598 120.931 120.400 -0.113 0.000 2.103 306 D HA -0.007 4.643 4.640 0.015 0.000 0.199 306 D C 2.122 178.369 176.300 -0.087 0.000 0.978 306 D CA 0.562 54.512 54.000 -0.083 0.000 0.829 306 D CB -0.507 40.263 40.800 -0.052 0.000 0.981 306 D HN 0.179 nan 8.370 nan 0.000 0.464 307 L N 1.265 122.432 121.223 -0.095 0.000 2.081 307 L HA -0.166 4.183 4.340 0.015 0.000 0.212 307 L C 2.156 178.958 176.870 -0.114 0.000 1.080 307 L CA 1.802 56.629 54.840 -0.022 0.000 0.754 307 L CB -0.677 41.375 42.059 -0.012 0.000 0.893 307 L HN -0.038 nan 8.230 nan 0.000 0.433 308 A N -0.634 121.900 122.820 -0.477 0.000 1.902 308 A HA -0.250 4.079 4.320 0.015 0.000 0.217 308 A C 2.542 179.967 177.584 -0.264 0.000 1.181 308 A CA 1.811 53.351 52.037 -0.829 0.000 0.623 308 A CB -0.622 17.684 19.000 -1.158 0.000 0.818 308 A HN 0.505 nan 8.150 nan 0.000 0.443 309 R N -0.702 119.697 120.500 -0.167 0.000 2.092 309 R HA -0.178 4.172 4.340 0.015 0.000 0.231 309 R C 2.395 178.681 176.300 -0.023 0.000 1.119 309 R CA 1.723 57.781 56.100 -0.071 0.000 0.970 309 R CB -0.234 30.029 30.300 -0.061 0.000 0.864 309 R HN 0.642 nan 8.270 nan 0.000 0.440 310 Q N -0.110 119.696 119.800 0.010 0.000 2.020 310 Q HA -0.212 4.137 4.340 0.015 0.000 0.202 310 Q C 1.748 177.784 176.000 0.060 0.000 0.982 310 Q CA 2.130 57.972 55.803 0.064 0.000 0.838 310 Q CB -0.516 28.315 28.738 0.155 0.000 0.899 310 Q HN 0.395 nan 8.270 nan 0.000 0.423 311 F N 1.028 120.926 119.950 -0.086 0.000 2.126 311 F HA -0.191 4.344 4.527 0.014 0.000 0.299 311 F C 2.155 177.889 175.800 -0.110 0.000 1.096 311 F CA 2.147 59.976 58.000 -0.286 0.000 1.255 311 F CB -0.238 38.425 39.000 -0.562 0.000 0.997 311 F HN 0.118 nan 8.300 nan 0.000 0.479 312 K N -0.480 119.945 120.400 0.043 0.000 2.026 312 K HA -0.207 4.123 4.320 0.015 0.000 0.208 312 K C 2.513 179.056 176.600 -0.095 0.000 1.048 312 K CA 1.625 57.916 56.287 0.008 0.000 0.929 312 K CB -0.549 31.985 32.500 0.056 0.000 0.713 312 K HN 0.308 nan 8.250 nan 0.000 0.439 313 S N 0.573 116.216 115.700 -0.095 0.000 2.368 313 S HA -0.127 4.352 4.470 0.015 0.000 0.224 313 S C 1.376 175.864 174.600 -0.186 0.000 1.029 313 S CA 1.593 59.729 58.200 -0.106 0.000 0.988 313 S CB -0.286 62.871 63.200 -0.073 0.000 0.838 313 S HN 0.346 nan 8.310 nan 0.000 0.462 314 D N -0.240 119.984 120.400 -0.294 0.000 2.234 314 D HA 0.010 4.659 4.640 0.015 0.000 0.205 314 D C 1.352 177.188 176.300 -0.773 0.000 0.962 314 D CA 1.034 54.724 54.000 -0.517 0.000 0.855 314 D CB -0.115 40.317 40.800 -0.613 0.000 0.951 314 D HN 0.598 nan 8.370 nan 0.000 0.500 315 H N -1.316 117.519 119.070 -0.392 0.000 3.400 315 H HA 0.264 4.830 4.556 0.016 0.000 0.251 315 H C 2.000 177.208 175.328 -0.199 0.000 1.040 315 H CA -0.039 55.776 56.048 -0.389 0.000 1.175 315 H CB 1.128 30.427 29.762 -0.771 0.000 1.487 315 H HN 0.041 nan 8.280 nan 0.000 0.505 316 L N 0.764 121.938 121.223 -0.081 0.000 2.286 316 L HA 0.118 4.468 4.340 0.015 0.000 0.203 316 L C 0.670 177.579 176.870 0.064 0.000 1.068 316 L CA 0.188 55.090 54.840 0.104 0.000 0.811 316 L CB 0.269 42.400 42.059 0.119 0.000 0.989 316 L HN -0.136 nan 8.230 nan 0.000 0.467 317 V N 1.750 121.659 119.914 -0.007 0.000 2.584 317 V HA 0.089 4.218 4.120 0.015 0.000 0.303 317 V C 1.393 177.468 176.094 -0.033 0.000 1.035 317 V CA 1.345 63.634 62.300 -0.018 0.000 1.172 317 V CB -0.027 31.773 31.823 -0.039 0.000 0.896 317 V HN 0.702 nan 8.190 nan 0.000 0.486 318 G N 4.056 112.836 108.800 -0.033 0.000 2.179 318 G HA2 -0.335 3.634 3.960 0.015 0.000 0.260 318 G HA3 -0.335 3.634 3.960 0.015 0.000 0.260 318 G C 0.504 175.344 174.900 -0.100 0.000 0.977 318 G CA 0.883 45.951 45.100 -0.054 0.000 0.641 318 G HN 0.760 nan 8.290 nan 0.000 0.533 319 N N -1.799 116.819 118.700 -0.136 0.000 2.474 319 N HA 0.356 5.105 4.740 0.015 0.000 0.224 319 N C -0.099 175.052 175.510 -0.597 0.000 1.092 319 N CA 0.264 53.091 53.050 -0.372 0.000 0.844 319 N CB 0.629 38.884 38.487 -0.386 0.000 1.381 319 N HN 0.390 nan 8.380 nan 0.000 0.458 320 Y N 0.636 120.949 120.300 0.022 0.000 2.524 320 Y HA 0.342 4.900 4.550 0.014 0.000 0.347 320 Y C -0.978 174.932 175.900 0.016 0.000 1.005 320 Y CA -1.307 56.808 58.100 0.025 0.000 1.025 320 Y CB 1.240 39.723 38.460 0.039 0.000 1.275 320 Y HN -0.175 nan 8.280 nan 0.000 0.460 321 D N 1.702 122.206 120.400 0.173 0.000 2.304 321 D HA 0.408 5.057 4.640 0.015 0.000 0.250 321 D C -0.810 175.541 176.300 0.086 0.000 1.107 321 D CA 0.160 54.218 54.000 0.097 0.000 0.885 321 D CB 1.852 42.692 40.800 0.067 0.000 1.192 321 D HN 0.187 nan 8.370 nan 0.000 0.436 322 V N 3.446 123.395 119.914 0.058 0.000 2.495 322 V HA 0.411 4.541 4.120 0.015 0.000 0.298 322 V C 0.517 176.615 176.094 0.006 0.000 1.031 322 V CA -0.794 61.524 62.300 0.030 0.000 0.871 322 V CB 1.617 33.469 31.823 0.049 0.000 0.988 322 V HN 0.318 nan 8.190 nan 0.000 0.432 323 L N 0.000 121.203 121.223 -0.033 0.000 2.949 323 L HA 0.000 4.349 4.340 0.015 0.000 0.249 323 L CA 0.000 54.823 54.840 -0.029 0.000 0.813 323 L CB 0.000 42.034 42.059 -0.041 0.000 0.961 323 L HN 0.000 nan 8.230 nan 0.000 0.502