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 3oa0_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTRFALTGLA GYIAPRHLKA IKEVGGVLVA SLDPATNVGL VDSFFPEAEF DATA SEQUENCE FTEPEAFEAY LEDLRDRGEG VDYLSIASPN HLHYPQIRMA LRLGANALSE DATA SEQUENCE KPLVLWPEEI ARLKELEART GRRVYTVLQL RVHPSLLALK ERLGQEKGAK DATA SEQUENCE DVVLTYVTGR GKWYGKSWKV DEAKSGGLAT NIGIHFFDLL AWLFGRALHV DATA SEQUENCE EVHARTPTVN AGYLELEGAR VRWFLSIDPS FVPEPLRRQG KRTYRSIAVD DATA SEQUENCE GEEVEFSEGF TDLHTEVYRK TLAGEGFGLD EAAEAIRVAA LLRTLPLSQP DATA SEQUENCE SPENRHPFLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.348 176.300 0.080 0.000 1.140 1 M CA 0.000 55.352 55.300 0.086 0.000 0.988 1 M CB 0.000 32.655 32.600 0.092 0.000 1.302 2 T N 3.896 118.507 114.554 0.096 0.000 2.888 2 T HA 0.298 4.648 4.350 -0.000 0.000 0.301 2 T C 0.058 174.756 174.700 -0.003 0.000 1.001 2 T CA 0.056 62.164 62.100 0.013 0.000 1.147 2 T CB 0.323 69.183 68.868 -0.013 0.000 0.931 2 T HN 0.560 nan 8.240 nan 0.000 0.541 3 R N 2.031 122.462 120.500 -0.116 0.000 2.229 3 R HA 0.470 4.810 4.340 -0.000 0.000 0.328 3 R C -0.898 175.303 176.300 -0.164 0.000 1.009 3 R CA -0.299 55.767 56.100 -0.056 0.000 0.864 3 R CB 0.604 30.877 30.300 -0.045 0.000 1.085 3 R HN 0.487 nan 8.270 nan 0.000 0.453 4 F N 0.957 120.937 119.950 0.051 0.000 2.522 4 F HA 0.637 5.164 4.527 -0.000 0.000 0.324 4 F C 0.433 176.270 175.800 0.063 0.000 1.077 4 F CA -0.732 57.323 58.000 0.091 0.000 0.944 4 F CB 1.916 40.960 39.000 0.073 0.000 1.175 4 F HN 0.470 nan 8.300 nan 0.000 0.468 5 A N 1.986 124.989 122.820 0.304 0.000 2.313 5 A HA 0.921 5.241 4.320 -0.000 0.000 0.323 5 A C -1.970 175.813 177.584 0.333 0.000 1.133 5 A CA -0.713 51.507 52.037 0.304 0.000 0.847 5 A CB 1.686 20.837 19.000 0.250 0.000 1.308 5 A HN 0.718 nan 8.150 nan 0.000 0.475 6 L N 0.375 121.779 121.223 0.302 0.000 2.464 6 L HA 0.666 5.006 4.340 -0.000 0.000 0.266 6 L C -0.043 176.835 176.870 0.013 0.000 0.965 6 L CA 0.200 55.125 54.840 0.141 0.000 0.833 6 L CB 2.179 44.279 42.059 0.069 0.000 1.296 6 L HN 0.953 nan 8.230 nan 0.000 0.405 7 T N 0.601 115.108 114.554 -0.077 0.000 2.895 7 T HA 0.671 5.021 4.350 -0.000 0.000 0.283 7 T C 0.668 175.285 174.700 -0.138 0.000 1.014 7 T CA -0.008 61.971 62.100 -0.202 0.000 1.037 7 T CB 1.501 70.238 68.868 -0.218 0.000 1.006 7 T HN 1.866 nan 8.240 nan 0.000 0.468 8 G N 1.342 110.074 108.800 -0.113 0.000 2.149 8 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.235 8 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.235 8 G C 0.481 175.379 174.900 -0.003 0.000 1.018 8 G CA 0.209 45.283 45.100 -0.045 0.000 0.728 8 G HN 1.107 nan 8.290 nan 0.000 0.508 9 L N 0.253 121.490 121.223 0.023 0.000 2.129 9 L HA 0.207 4.547 4.340 -0.000 0.000 0.212 9 L C 2.670 179.570 176.870 0.051 0.000 1.087 9 L CA 3.348 58.220 54.840 0.052 0.000 0.757 9 L CB -0.425 41.725 42.059 0.152 0.000 0.896 9 L HN 0.879 nan 8.230 nan 0.000 0.434 10 A N -1.015 121.851 122.820 0.076 0.000 2.238 10 A HA 0.398 4.718 4.320 -0.000 0.000 0.208 10 A C 1.358 178.983 177.584 0.069 0.000 1.177 10 A CA 0.424 52.497 52.037 0.061 0.000 0.804 10 A CB -1.183 17.863 19.000 0.077 0.000 0.823 10 A HN 0.486 nan 8.150 nan 0.000 0.482 11 G N -2.471 106.377 108.800 0.081 0.000 2.543 11 G HA2 0.295 4.255 3.960 -0.000 0.000 0.290 11 G HA3 0.295 4.255 3.960 -0.000 0.000 0.290 11 G C 0.543 175.525 174.900 0.137 0.000 1.310 11 G CA 0.046 45.230 45.100 0.140 0.000 1.025 11 G HN 0.334 nan 8.290 nan 0.000 0.502 12 Y N -0.267 120.091 120.300 0.098 0.000 2.200 12 Y HA -0.049 4.501 4.550 -0.001 0.000 0.290 12 Y C 2.320 178.264 175.900 0.072 0.000 1.137 12 Y CA 1.803 59.944 58.100 0.069 0.000 1.163 12 Y CB 0.044 38.554 38.460 0.084 0.000 0.988 12 Y HN 0.250 nan 8.280 nan 0.000 0.518 13 I N 0.539 121.052 120.570 -0.094 0.000 3.030 13 I HA 0.088 4.257 4.170 -0.000 0.000 0.270 13 I C 2.354 178.424 176.117 -0.080 0.000 1.211 13 I CA 1.023 62.201 61.300 -0.203 0.000 1.479 13 I CB -0.696 37.375 38.000 0.118 0.000 1.105 13 I HN 0.303 nan 8.210 nan 0.000 0.447 14 A N 1.790 124.598 122.820 -0.021 0.000 1.915 14 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 14 A C 0.032 177.561 177.584 -0.092 0.000 1.198 14 A CA 2.480 54.500 52.037 -0.029 0.000 0.647 14 A CB -2.336 16.638 19.000 -0.044 0.000 0.825 14 A HN 0.364 nan 8.150 nan 0.000 0.456 15 P HA -0.158 nan 4.420 nan 0.000 0.218 15 P C 1.310 178.453 177.300 -0.261 0.000 1.148 15 P CA 1.365 64.341 63.100 -0.208 0.000 0.822 15 P CB -0.141 31.475 31.700 -0.141 0.000 0.784 16 R N -1.776 118.551 120.500 -0.288 0.000 2.148 16 R HA -0.064 4.276 4.340 -0.000 0.000 0.223 16 R C 2.277 178.330 176.300 -0.413 0.000 1.088 16 R CA 0.805 56.678 56.100 -0.378 0.000 0.985 16 R CB -0.686 29.244 30.300 -0.616 0.000 0.880 16 R HN 0.462 nan 8.270 nan 0.000 0.451 17 H N 0.693 119.557 119.070 -0.343 0.000 2.363 17 H HA -0.013 4.543 4.556 -0.001 0.000 0.301 17 H C 2.252 177.307 175.328 -0.455 0.000 1.074 17 H CA 1.109 56.956 56.048 -0.334 0.000 1.354 17 H CB 0.107 29.796 29.762 -0.121 0.000 1.397 17 H HN 0.139 nan 8.280 nan 0.000 0.516 18 L N 0.799 121.820 121.223 -0.337 0.000 2.079 18 L HA -0.207 4.132 4.340 -0.000 0.000 0.210 18 L C 2.694 179.230 176.870 -0.557 0.000 1.081 18 L CA 1.352 55.862 54.840 -0.549 0.000 0.752 18 L CB -0.304 41.111 42.059 -1.074 0.000 0.896 18 L HN 0.175 nan 8.230 nan 0.000 0.433 19 K N 0.460 120.587 120.400 -0.456 0.000 2.057 19 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 19 K C 2.138 178.626 176.600 -0.186 0.000 1.049 19 K CA 1.327 57.539 56.287 -0.124 0.000 0.931 19 K CB -0.104 32.361 32.500 -0.058 0.000 0.714 19 K HN 0.240 nan 8.250 nan 0.000 0.440 20 A N 1.028 123.602 122.820 -0.411 0.000 1.933 20 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 20 A C 2.054 179.296 177.584 -0.569 0.000 1.175 20 A CA 1.401 53.080 52.037 -0.597 0.000 0.628 20 A CB -0.525 17.733 19.000 -1.236 0.000 0.814 20 A HN 0.366 nan 8.150 nan 0.000 0.444 21 I N -0.927 119.296 120.570 -0.578 0.000 2.252 21 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 21 I C 2.476 178.621 176.117 0.047 0.000 1.102 21 I CA 1.676 62.718 61.300 -0.430 0.000 1.385 21 I CB -0.180 37.493 38.000 -0.545 0.000 1.064 21 I HN 0.235 nan 8.210 nan 0.000 0.414 22 K N 1.607 122.128 120.400 0.202 0.000 1.985 22 K HA -0.190 4.130 4.320 -0.000 0.000 0.210 22 K C 1.921 178.590 176.600 0.116 0.000 1.047 22 K CA 1.736 58.176 56.287 0.255 0.000 0.932 22 K CB -0.221 32.403 32.500 0.206 0.000 0.716 22 K HN 0.265 nan 8.250 nan 0.000 0.439 23 E N -0.413 119.811 120.200 0.040 0.000 2.209 23 E HA -0.126 4.224 4.350 -0.000 0.000 0.196 23 E C 1.381 178.002 176.600 0.034 0.000 0.993 23 E CA 0.972 57.385 56.400 0.022 0.000 0.819 23 E CB 0.064 29.759 29.700 -0.008 0.000 0.745 23 E HN 0.056 nan 8.360 nan 0.000 0.477 24 V N 0.623 120.563 119.914 0.043 0.000 3.646 24 V HA 0.056 4.176 4.120 -0.000 0.000 0.277 24 V C 1.030 177.202 176.094 0.130 0.000 1.274 24 V CA 0.786 63.140 62.300 0.089 0.000 1.164 24 V CB -0.339 31.567 31.823 0.139 0.000 0.926 24 V HN 0.459 nan 8.190 nan 0.000 0.442 25 G N 0.836 109.715 108.800 0.131 0.000 2.356 25 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.296 25 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.296 25 G C 0.496 175.528 174.900 0.220 0.000 1.022 25 G CA 0.286 45.482 45.100 0.161 0.000 0.961 25 G HN 0.860 nan 8.290 nan 0.000 0.510 26 G N -2.110 106.865 108.800 0.290 0.000 2.557 26 G HA2 0.769 4.729 3.960 -0.000 0.000 0.302 26 G HA3 0.769 4.729 3.960 -0.000 0.000 0.302 26 G C -0.389 174.703 174.900 0.319 0.000 1.311 26 G CA -0.071 45.261 45.100 0.386 0.000 1.030 26 G HN 1.290 nan 8.290 nan 0.000 0.509 27 V N -0.168 119.884 119.914 0.229 0.000 2.656 27 V HA 0.601 4.720 4.120 -0.000 0.000 0.307 27 V C -1.054 174.882 176.094 -0.263 0.000 1.051 27 V CA -0.966 61.336 62.300 0.003 0.000 0.893 27 V CB 1.739 33.638 31.823 0.125 0.000 0.999 27 V HN 0.684 nan 8.190 nan 0.000 0.426 28 L N 6.722 127.347 121.223 -0.997 0.000 2.283 28 L HA 0.428 4.767 4.340 -0.000 0.000 0.287 28 L C 0.600 177.382 176.870 -0.147 0.000 1.073 28 L CA 0.703 55.207 54.840 -0.561 0.000 0.822 28 L CB 1.439 43.008 42.059 -0.817 0.000 1.186 28 L HN 0.567 nan 8.230 nan 0.000 0.436 29 V N 4.667 124.604 119.914 0.040 0.000 2.599 29 V HA 0.406 4.525 4.120 -0.000 0.000 0.245 29 V C 0.841 177.069 176.094 0.223 0.000 1.046 29 V CA 1.014 63.397 62.300 0.138 0.000 1.065 29 V CB -0.363 31.546 31.823 0.143 0.000 0.703 29 V HN 0.901 nan 8.190 nan 0.000 0.464 30 A N -1.217 121.757 122.820 0.257 0.000 2.594 30 A HA 0.737 5.057 4.320 -0.000 0.000 0.296 30 A C -0.772 177.096 177.584 0.472 0.000 1.061 30 A CA -0.337 51.927 52.037 0.378 0.000 0.689 30 A CB 1.638 20.911 19.000 0.455 0.000 1.280 30 A HN 0.075 nan 8.150 nan 0.000 0.406 31 S N -0.134 115.850 115.700 0.474 0.000 2.568 31 S HA 0.798 5.268 4.470 -0.000 0.000 0.293 31 S C -1.153 173.438 174.600 -0.016 0.000 1.089 31 S CA -0.516 57.864 58.200 0.299 0.000 0.945 31 S CB 1.679 65.071 63.200 0.320 0.000 1.077 31 S HN 1.404 nan 8.310 nan 0.000 0.485 32 L N 1.927 122.870 121.223 -0.468 0.000 2.386 32 L HA 0.858 5.198 4.340 -0.000 0.000 0.271 32 L C -1.691 174.937 176.870 -0.402 0.000 0.993 32 L CA 0.036 54.440 54.840 -0.727 0.000 0.819 32 L CB 1.831 43.069 42.059 -1.369 0.000 1.294 32 L HN 0.657 nan 8.230 nan 0.000 0.414 33 D N 4.749 124.949 120.400 -0.334 0.000 2.711 33 D HA 0.246 4.886 4.640 -0.000 0.000 0.204 33 D C -2.559 173.738 176.300 -0.006 0.000 1.257 33 D CA -0.756 53.203 54.000 -0.068 0.000 0.808 33 D CB 2.840 43.723 40.800 0.138 0.000 1.780 33 D HN 0.342 nan 8.370 nan 0.000 0.537 34 P HA 0.059 nan 4.420 nan 0.000 0.228 34 P C 0.173 177.533 177.300 0.100 0.000 1.151 34 P CA 0.382 63.502 63.100 0.033 0.000 0.770 34 P CB 0.321 32.028 31.700 0.012 0.000 0.786 35 A N 0.006 122.902 122.820 0.127 0.000 2.306 35 A HA 0.531 4.850 4.320 -0.000 0.000 0.330 35 A C 0.954 178.631 177.584 0.154 0.000 1.146 35 A CA -0.057 52.050 52.037 0.117 0.000 0.827 35 A CB 0.690 19.746 19.000 0.093 0.000 1.178 35 A HN 0.105 nan 8.150 nan 0.000 0.490 36 T N -2.002 112.600 114.554 0.080 0.000 3.091 36 T HA 0.096 4.446 4.350 -0.000 0.000 0.277 36 T C 0.325 174.972 174.700 -0.088 0.000 0.996 36 T CA -0.068 62.030 62.100 -0.002 0.000 0.897 36 T CB -0.457 68.411 68.868 -0.000 0.000 1.109 36 T HN 0.502 nan 8.240 nan 0.000 0.534 37 N N 2.813 121.490 118.700 -0.038 0.000 2.670 37 N HA 0.095 4.835 4.740 -0.000 0.000 0.296 37 N C 0.880 176.351 175.510 -0.065 0.000 1.216 37 N CA 0.135 53.156 53.050 -0.049 0.000 1.123 37 N CB 0.100 38.576 38.487 -0.018 0.000 1.459 37 N HN 0.488 nan 8.380 nan 0.000 0.509 38 V N -0.413 119.419 119.914 -0.136 0.000 3.398 38 V HA 0.449 4.569 4.120 -0.000 0.000 0.298 38 V C 1.759 177.783 176.094 -0.116 0.000 1.496 38 V CA 0.351 62.567 62.300 -0.140 0.000 1.044 38 V CB 0.157 31.818 31.823 -0.271 0.000 0.880 38 V HN 0.287 nan 8.190 nan 0.000 0.443 39 G N 1.467 110.202 108.800 -0.108 0.000 2.479 39 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.220 39 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.220 39 G C 1.300 176.194 174.900 -0.010 0.000 1.115 39 G CA 1.259 46.315 45.100 -0.073 0.000 0.757 39 G HN 0.549 nan 8.290 nan 0.000 0.560 40 L N 0.865 122.098 121.223 0.016 0.000 2.197 40 L HA -0.085 4.255 4.340 -0.000 0.000 0.215 40 L C 2.635 179.616 176.870 0.185 0.000 1.095 40 L CA 1.623 56.517 54.840 0.089 0.000 0.764 40 L CB -0.456 41.660 42.059 0.097 0.000 0.897 40 L HN 0.072 nan 8.230 nan 0.000 0.436 41 V N -0.200 119.794 119.914 0.133 0.000 2.469 41 V HA -0.304 3.816 4.120 -0.000 0.000 0.251 41 V C 2.078 178.302 176.094 0.217 0.000 1.064 41 V CA 2.274 64.699 62.300 0.208 0.000 1.066 41 V CB -0.582 31.323 31.823 0.137 0.000 0.667 41 V HN 0.582 nan 8.190 nan 0.000 0.461 42 D N -0.029 120.434 120.400 0.104 0.000 2.149 42 D HA -0.128 4.511 4.640 -0.000 0.000 0.198 42 D C 2.351 178.656 176.300 0.008 0.000 0.990 42 D CA 1.751 55.783 54.000 0.053 0.000 0.839 42 D CB -0.270 40.534 40.800 0.006 0.000 0.948 42 D HN 0.493 nan 8.370 nan 0.000 0.460 43 S N -0.705 114.986 115.700 -0.015 0.000 2.474 43 S HA -0.029 4.441 4.470 -0.000 0.000 0.235 43 S C 1.376 175.718 174.600 -0.430 0.000 0.997 43 S CA 0.510 58.577 58.200 -0.222 0.000 0.949 43 S CB -0.036 62.970 63.200 -0.323 0.000 0.766 43 S HN 0.264 nan 8.310 nan 0.000 0.517 44 F N -1.150 118.660 119.950 -0.234 0.000 2.537 44 F HA 0.400 4.927 4.527 -0.000 0.000 0.277 44 F C -0.031 175.221 175.800 -0.914 0.000 1.013 44 F CA -0.138 57.513 58.000 -0.582 0.000 1.332 44 F CB 0.540 39.209 39.000 -0.550 0.000 1.108 44 F HN 0.007 nan 8.300 nan 0.000 0.679 45 F N 1.133 121.214 119.950 0.219 0.000 2.931 45 F HA 0.356 4.883 4.527 -0.000 0.000 0.375 45 F C -2.118 173.744 175.800 0.102 0.000 1.243 45 F CA -2.369 55.718 58.000 0.145 0.000 1.206 45 F CB 0.535 39.625 39.000 0.150 0.000 1.643 45 F HN -0.240 nan 8.300 nan 0.000 0.593 46 P HA -0.038 nan 4.420 nan 0.000 0.237 46 P C 0.852 178.217 177.300 0.109 0.000 1.178 46 P CA 0.941 64.101 63.100 0.100 0.000 0.766 46 P CB 0.553 32.278 31.700 0.042 0.000 0.876 47 E N -0.427 119.864 120.200 0.151 0.000 2.481 47 E HA 0.296 4.645 4.350 -0.000 0.000 0.198 47 E C 0.468 177.151 176.600 0.138 0.000 1.027 47 E CA -0.299 56.177 56.400 0.127 0.000 0.900 47 E CB -0.127 29.650 29.700 0.129 0.000 0.993 47 E HN 0.096 nan 8.360 nan 0.000 0.482 48 A N 1.199 124.125 122.820 0.177 0.000 2.462 48 A HA 0.098 4.418 4.320 -0.000 0.000 0.243 48 A C 0.343 178.004 177.584 0.128 0.000 1.076 48 A CA -0.189 51.952 52.037 0.173 0.000 0.773 48 A CB 0.270 19.396 19.000 0.211 0.000 1.010 48 A HN 0.068 nan 8.150 nan 0.000 0.493 49 E N -0.184 120.077 120.200 0.101 0.000 2.391 49 E HA 0.426 4.776 4.350 -0.000 0.000 0.255 49 E C -1.194 175.447 176.600 0.067 0.000 1.187 49 E CA 0.233 56.612 56.400 -0.036 0.000 0.941 49 E CB 0.924 30.475 29.700 -0.248 0.000 1.010 49 E HN 0.515 nan 8.360 nan 0.000 0.458 50 F N 0.690 120.406 119.950 -0.391 0.000 2.596 50 F HA 0.448 4.975 4.527 -0.000 0.000 0.311 50 F C -1.865 173.585 175.800 -0.583 0.000 1.116 50 F CA -0.760 57.094 58.000 -0.244 0.000 0.957 50 F CB 1.062 39.983 39.000 -0.131 0.000 1.250 50 F HN 0.278 nan 8.300 nan 0.000 0.444 51 F N 2.080 121.437 119.950 -0.990 0.000 2.576 51 F HA 0.423 4.950 4.527 -0.000 0.000 0.313 51 F C 0.777 176.032 175.800 -0.910 0.000 1.078 51 F CA -0.436 57.184 58.000 -0.633 0.000 0.921 51 F CB 2.552 41.417 39.000 -0.224 0.000 1.232 51 F HN 0.498 nan 8.300 nan 0.000 0.459 52 T N -3.565 110.834 114.554 -0.258 0.000 2.985 52 T HA 0.229 4.579 4.350 -0.000 0.000 0.254 52 T C -0.021 174.636 174.700 -0.072 0.000 1.021 52 T CA -0.026 61.976 62.100 -0.163 0.000 0.957 52 T CB 0.067 68.937 68.868 0.004 0.000 1.047 52 T HN 0.366 nan 8.240 nan 0.000 0.511 53 E N 2.281 122.483 120.200 0.005 0.000 2.129 53 E HA 0.288 4.638 4.350 -0.000 0.000 0.268 53 E C -2.293 174.312 176.600 0.008 0.000 0.900 53 E CA -2.425 53.984 56.400 0.016 0.000 0.755 53 E CB 2.132 31.865 29.700 0.055 0.000 1.117 53 E HN 0.052 nan 8.360 nan 0.000 0.410 54 P HA -0.152 nan 4.420 nan 0.000 0.217 54 P C 0.769 178.086 177.300 0.029 0.000 1.150 54 P CA 1.202 64.288 63.100 -0.023 0.000 0.832 54 P CB 0.468 32.139 31.700 -0.047 0.000 0.787 55 E N -0.348 119.855 120.200 0.005 0.000 2.153 55 E HA -0.109 4.240 4.350 -0.000 0.000 0.194 55 E C 2.071 178.655 176.600 -0.026 0.000 0.988 55 E CA 1.463 57.859 56.400 -0.007 0.000 0.811 55 E CB -0.905 28.793 29.700 -0.002 0.000 0.746 55 E HN 0.192 nan 8.360 nan 0.000 0.466 56 A N 0.216 123.029 122.820 -0.012 0.000 1.898 56 A HA -0.047 4.273 4.320 -0.000 0.000 0.214 56 A C 1.984 179.346 177.584 -0.371 0.000 1.183 56 A CA 0.641 52.662 52.037 -0.027 0.000 0.622 56 A CB -0.652 18.453 19.000 0.175 0.000 0.824 56 A HN 0.321 nan 8.150 nan 0.000 0.444 57 F N 1.086 120.602 119.950 -0.722 0.000 2.095 57 F HA -0.200 4.326 4.527 -0.000 0.000 0.298 57 F C 2.147 177.636 175.800 -0.517 0.000 1.104 57 F CA 2.321 59.668 58.000 -1.087 0.000 1.232 57 F CB -0.253 38.420 39.000 -0.545 0.000 0.987 57 F HN 0.415 nan 8.300 nan 0.000 0.475 58 E N 0.060 120.124 120.200 -0.226 0.000 2.051 58 E HA -0.193 4.157 4.350 -0.000 0.000 0.192 58 E C 2.266 178.723 176.600 -0.238 0.000 0.991 58 E CA 1.092 57.349 56.400 -0.238 0.000 0.799 58 E CB -0.376 29.271 29.700 -0.088 0.000 0.748 58 E HN 0.463 nan 8.360 nan 0.000 0.449 59 A N 0.097 122.815 122.820 -0.169 0.000 1.933 59 A HA -0.196 4.123 4.320 -0.000 0.000 0.218 59 A C 2.025 179.537 177.584 -0.120 0.000 1.175 59 A CA 1.417 53.385 52.037 -0.115 0.000 0.628 59 A CB -0.850 18.121 19.000 -0.048 0.000 0.814 59 A HN 0.577 nan 8.150 nan 0.000 0.444 60 Y N 0.563 120.687 120.300 -0.293 0.000 2.145 60 Y HA -0.150 4.399 4.550 -0.000 0.000 0.286 60 Y C 1.949 177.698 175.900 -0.252 0.000 1.145 60 Y CA 1.814 59.771 58.100 -0.237 0.000 1.148 60 Y CB -0.294 37.967 38.460 -0.332 0.000 0.981 60 Y HN 0.212 nan 8.280 nan 0.000 0.507 61 L N -0.004 120.961 121.223 -0.430 0.000 2.093 61 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 61 L C 2.522 179.178 176.870 -0.357 0.000 1.085 61 L CA 1.867 56.432 54.840 -0.457 0.000 0.755 61 L CB -0.592 41.172 42.059 -0.491 0.000 0.904 61 L HN 0.316 nan 8.230 nan 0.000 0.435 62 E N 0.314 120.341 120.200 -0.288 0.000 2.072 62 E HA -0.235 4.115 4.350 -0.000 0.000 0.191 62 E C 1.651 178.127 176.600 -0.207 0.000 0.985 62 E CA 1.350 57.624 56.400 -0.210 0.000 0.801 62 E CB 0.171 29.775 29.700 -0.161 0.000 0.750 62 E HN 0.392 nan 8.360 nan 0.000 0.452 63 D N 0.682 120.943 120.400 -0.231 0.000 2.104 63 D HA -0.189 4.451 4.640 -0.000 0.000 0.194 63 D C 2.121 178.276 176.300 -0.242 0.000 0.994 63 D CA 0.911 54.786 54.000 -0.208 0.000 0.830 63 D CB -0.313 40.368 40.800 -0.199 0.000 0.959 63 D HN 0.255 nan 8.370 nan 0.000 0.452 64 L N 0.396 121.399 121.223 -0.367 0.000 2.012 64 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 64 L C 2.697 179.445 176.870 -0.202 0.000 1.073 64 L CA 1.069 55.725 54.840 -0.307 0.000 0.748 64 L CB -0.423 41.407 42.059 -0.381 0.000 0.891 64 L HN 0.026 nan 8.230 nan 0.000 0.431 65 R N 0.537 120.916 120.500 -0.202 0.000 2.073 65 R HA -0.196 4.144 4.340 -0.000 0.000 0.234 65 R C 1.766 177.992 176.300 -0.123 0.000 1.134 65 R CA 2.178 58.186 56.100 -0.153 0.000 0.952 65 R CB -0.460 29.748 30.300 -0.153 0.000 0.850 65 R HN 0.322 nan 8.270 nan 0.000 0.433 66 D N 0.329 120.655 120.400 -0.122 0.000 2.182 66 D HA -0.180 4.460 4.640 -0.000 0.000 0.201 66 D C 1.515 177.766 176.300 -0.082 0.000 0.986 66 D CA 1.331 55.274 54.000 -0.094 0.000 0.847 66 D CB -0.144 40.603 40.800 -0.089 0.000 0.942 66 D HN 0.437 nan 8.370 nan 0.000 0.467 67 R N -0.405 120.041 120.500 -0.090 0.000 2.568 67 R HA 0.297 4.636 4.340 -0.000 0.000 0.288 67 R C 0.971 177.230 176.300 -0.068 0.000 1.077 67 R CA 0.538 56.595 56.100 -0.072 0.000 1.102 67 R CB -0.318 29.939 30.300 -0.070 0.000 1.278 67 R HN -0.008 nan 8.270 nan 0.000 0.560 68 G N 0.826 109.582 108.800 -0.074 0.000 2.153 68 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.252 68 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.252 68 G C 0.071 174.930 174.900 -0.068 0.000 0.994 68 G CA 0.540 45.601 45.100 -0.066 0.000 0.698 68 G HN 0.595 nan 8.290 nan 0.000 0.521 69 E N -0.206 119.943 120.200 -0.086 0.000 2.887 69 E HA 0.379 4.728 4.350 -0.000 0.000 0.206 69 E C 1.377 177.917 176.600 -0.101 0.000 0.983 69 E CA -0.054 56.298 56.400 -0.079 0.000 1.141 69 E CB 0.632 30.291 29.700 -0.069 0.000 1.061 69 E HN 0.496 nan 8.360 nan 0.000 0.468 70 G N 1.169 109.899 108.800 -0.117 0.000 2.636 70 G HA2 0.246 4.205 3.960 -0.000 0.000 0.246 70 G HA3 0.246 4.205 3.960 -0.000 0.000 0.246 70 G C 0.560 175.385 174.900 -0.125 0.000 1.216 70 G CA -0.483 44.531 45.100 -0.143 0.000 0.854 70 G HN 0.094 nan 8.290 nan 0.000 0.572 71 V N -0.613 119.222 119.914 -0.130 0.000 2.881 71 V HA 0.253 4.373 4.120 -0.000 0.000 0.303 71 V C 0.617 176.616 176.094 -0.159 0.000 1.070 71 V CA -0.332 61.901 62.300 -0.111 0.000 1.074 71 V CB 1.386 33.169 31.823 -0.066 0.000 1.012 71 V HN 0.608 nan 8.190 nan 0.000 0.482 72 D N 0.544 120.828 120.400 -0.194 0.000 2.137 72 D HA 0.064 4.703 4.640 -0.000 0.000 0.202 72 D C -0.066 175.925 176.300 -0.513 0.000 0.970 72 D CA 1.863 55.681 54.000 -0.303 0.000 0.837 72 D CB 0.036 40.697 40.800 -0.232 0.000 0.981 72 D HN 0.711 nan 8.370 nan 0.000 0.475 73 Y N -0.437 119.680 120.300 -0.306 0.000 2.462 73 Y HA 0.389 4.939 4.550 -0.000 0.000 0.346 73 Y C -0.547 175.372 175.900 0.031 0.000 0.976 73 Y CA -1.166 56.842 58.100 -0.153 0.000 1.044 73 Y CB 2.059 40.372 38.460 -0.245 0.000 1.230 73 Y HN -0.261 nan 8.280 nan 0.000 0.455 74 L N 2.930 124.284 121.223 0.218 0.000 2.277 74 L HA 0.548 4.888 4.340 -0.000 0.000 0.284 74 L C -0.579 176.450 176.870 0.266 0.000 1.028 74 L CA -0.075 54.902 54.840 0.229 0.000 0.835 74 L CB 0.623 42.761 42.059 0.133 0.000 1.215 74 L HN 0.516 nan 8.230 nan 0.000 0.425 75 S N 6.133 122.021 115.700 0.313 0.000 2.513 75 S HA 0.589 5.058 4.470 -0.000 0.000 0.276 75 S C -0.102 174.523 174.600 0.040 0.000 1.254 75 S CA -0.207 58.130 58.200 0.229 0.000 1.053 75 S CB 0.527 63.933 63.200 0.342 0.000 0.958 75 S HN 0.513 nan 8.310 nan 0.000 0.491 76 I N 2.517 123.056 120.570 -0.052 0.000 2.411 76 I HA 0.435 4.605 4.170 -0.000 0.000 0.284 76 I C 0.179 176.156 176.117 -0.234 0.000 1.012 76 I CA -0.387 60.828 61.300 -0.142 0.000 1.119 76 I CB 1.540 39.445 38.000 -0.159 0.000 1.261 76 I HN 0.740 nan 8.210 nan 0.000 0.448 77 A N 4.484 127.182 122.820 -0.204 0.000 2.705 77 A HA 0.460 4.780 4.320 -0.000 0.000 0.294 77 A C 0.394 177.979 177.584 0.001 0.000 1.039 77 A CA -0.350 51.620 52.037 -0.111 0.000 1.005 77 A CB -0.040 18.822 19.000 -0.230 0.000 1.192 77 A HN 0.618 nan 8.150 nan 0.000 0.513 78 S N -0.296 115.401 115.700 -0.005 0.000 2.694 78 S HA 0.697 5.167 4.470 -0.000 0.000 0.278 78 S C -2.829 171.682 174.600 -0.148 0.000 1.152 78 S CA -1.445 56.717 58.200 -0.064 0.000 1.010 78 S CB 0.076 63.209 63.200 -0.112 0.000 1.104 78 S HN 0.138 nan 8.310 nan 0.000 0.547 79 P HA 0.253 nan 4.420 nan 0.000 0.270 79 P C 0.332 177.176 177.300 -0.760 0.000 1.223 79 P CA -0.289 62.050 63.100 -1.269 0.000 0.785 79 P CB 0.306 31.117 31.700 -1.481 0.000 0.923 80 N N 0.841 119.076 118.700 -0.774 0.000 2.104 80 N HA -0.205 4.535 4.740 -0.000 0.000 0.190 80 N C 1.558 176.807 175.510 -0.434 0.000 1.024 80 N CA 1.690 54.280 53.050 -0.767 0.000 0.853 80 N CB -1.244 37.089 38.487 -0.258 0.000 1.008 80 N HN 0.694 nan 8.380 nan 0.000 0.424 81 H N -0.905 117.982 119.070 -0.305 0.000 2.518 81 H HA 0.104 4.660 4.556 -0.001 0.000 0.289 81 H C 1.521 176.821 175.328 -0.046 0.000 1.051 81 H CA 0.662 56.639 56.048 -0.118 0.000 1.280 81 H CB -0.303 29.430 29.762 -0.050 0.000 1.380 81 H HN 0.133 nan 8.280 nan 0.000 0.566 82 L N 0.196 121.095 121.223 -0.539 0.000 2.592 82 L HA 0.075 4.415 4.340 -0.000 0.000 0.227 82 L C 1.880 178.735 176.870 -0.026 0.000 1.127 82 L CA 0.092 54.723 54.840 -0.348 0.000 0.884 82 L CB -0.244 41.545 42.059 -0.449 0.000 1.065 82 L HN 0.461 nan 8.230 nan 0.000 0.457 83 H N -1.283 117.731 119.070 -0.092 0.000 2.290 83 H HA -0.265 4.290 4.556 -0.001 0.000 0.298 83 H C 2.033 177.385 175.328 0.041 0.000 1.087 83 H CA 1.984 58.020 56.048 -0.020 0.000 1.291 83 H CB -0.007 29.765 29.762 0.017 0.000 1.369 83 H HN 0.285 nan 8.280 nan 0.000 0.492 84 Y N 2.314 122.674 120.300 0.100 0.000 2.128 84 Y HA -0.122 4.428 4.550 -0.000 0.000 0.284 84 Y C -0.742 175.171 175.900 0.023 0.000 1.154 84 Y CA 1.167 59.301 58.100 0.058 0.000 1.149 84 Y CB -0.950 37.552 38.460 0.070 0.000 0.976 84 Y HN 0.146 nan 8.280 nan 0.000 0.505 85 P HA -0.120 nan 4.420 nan 0.000 0.222 85 P C 0.794 177.992 177.300 -0.170 0.000 1.153 85 P CA 1.567 64.529 63.100 -0.230 0.000 0.798 85 P CB -0.073 31.579 31.700 -0.080 0.000 0.796 86 Q N -0.586 119.156 119.800 -0.097 0.000 2.297 86 Q HA 0.010 4.350 4.340 -0.000 0.000 0.204 86 Q C 2.225 178.186 176.000 -0.065 0.000 0.962 86 Q CA 0.785 56.550 55.803 -0.064 0.000 0.879 86 Q CB -0.345 28.367 28.738 -0.044 0.000 0.947 86 Q HN 0.321 nan 8.270 nan 0.000 0.462 87 I N 0.275 120.790 120.570 -0.091 0.000 2.333 87 I HA -0.214 3.956 4.170 -0.000 0.000 0.246 87 I C 2.292 178.321 176.117 -0.146 0.000 1.106 87 I CA 0.652 61.900 61.300 -0.087 0.000 1.411 87 I CB -0.066 37.902 38.000 -0.053 0.000 1.082 87 I HN 0.098 nan 8.210 nan 0.000 0.420 88 R N 0.327 120.675 120.500 -0.254 0.000 2.091 88 R HA -0.202 4.138 4.340 -0.000 0.000 0.238 88 R C 2.207 178.413 176.300 -0.156 0.000 1.136 88 R CA 1.592 57.542 56.100 -0.249 0.000 0.959 88 R CB -0.846 29.235 30.300 -0.365 0.000 0.856 88 R HN 0.434 nan 8.270 nan 0.000 0.437 89 M N 0.489 120.013 119.600 -0.127 0.000 2.080 89 M HA -0.161 4.319 4.480 -0.000 0.000 0.260 89 M C 2.221 178.473 176.300 -0.081 0.000 1.068 89 M CA 2.086 57.336 55.300 -0.084 0.000 1.109 89 M CB -0.229 32.348 32.600 -0.038 0.000 1.342 89 M HN 0.149 nan 8.290 nan 0.000 0.405 90 A N 0.973 123.754 122.820 -0.065 0.000 1.884 90 A HA -0.219 4.100 4.320 -0.000 0.000 0.219 90 A C 2.025 179.548 177.584 -0.100 0.000 1.197 90 A CA 2.144 54.141 52.037 -0.068 0.000 0.637 90 A CB -1.239 17.735 19.000 -0.044 0.000 0.827 90 A HN 0.647 nan 8.150 nan 0.000 0.450 91 L N -0.732 120.428 121.223 -0.106 0.000 2.056 91 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 91 L C 2.796 179.602 176.870 -0.107 0.000 1.078 91 L CA 1.666 56.439 54.840 -0.112 0.000 0.749 91 L CB -0.576 41.419 42.059 -0.108 0.000 0.901 91 L HN 0.621 nan 8.230 nan 0.000 0.433 92 R N 1.046 121.484 120.500 -0.104 0.000 2.193 92 R HA -0.125 4.215 4.340 -0.000 0.000 0.229 92 R C 1.759 177.997 176.300 -0.104 0.000 1.110 92 R CA 1.272 57.314 56.100 -0.097 0.000 0.988 92 R CB -0.437 29.808 30.300 -0.091 0.000 0.871 92 R HN 0.340 nan 8.270 nan 0.000 0.458 93 L N 0.643 121.797 121.223 -0.116 0.000 2.599 93 L HA 0.267 4.607 4.340 -0.000 0.000 0.230 93 L C 0.929 177.717 176.870 -0.136 0.000 1.141 93 L CA 0.514 55.274 54.840 -0.134 0.000 0.877 93 L CB 0.184 42.148 42.059 -0.158 0.000 1.009 93 L HN 0.651 nan 8.230 nan 0.000 0.447 94 G N 0.299 109.022 108.800 -0.128 0.000 2.147 94 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.244 94 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.244 94 G C 0.152 174.954 174.900 -0.164 0.000 1.005 94 G CA 0.144 45.162 45.100 -0.136 0.000 0.713 94 G HN 0.517 nan 8.290 nan 0.000 0.515 95 A N -0.375 122.344 122.820 -0.169 0.000 2.355 95 A HA 0.775 5.095 4.320 -0.000 0.000 0.324 95 A C 0.270 177.712 177.584 -0.237 0.000 1.117 95 A CA -0.692 51.216 52.037 -0.215 0.000 0.785 95 A CB 0.848 19.752 19.000 -0.160 0.000 1.254 95 A HN 0.263 nan 8.150 nan 0.000 0.453 96 N N 0.426 118.895 118.700 -0.385 0.000 2.444 96 N HA 0.411 5.150 4.740 -0.000 0.000 0.255 96 N C -0.085 175.360 175.510 -0.108 0.000 1.255 96 N CA 0.453 53.317 53.050 -0.310 0.000 0.933 96 N CB 1.148 39.309 38.487 -0.542 0.000 1.143 96 N HN 0.791 nan 8.380 nan 0.000 0.453 97 A N 0.991 123.814 122.820 0.004 0.000 2.317 97 A HA 0.516 4.836 4.320 -0.000 0.000 0.327 97 A C -0.732 176.985 177.584 0.222 0.000 1.178 97 A CA -0.528 51.565 52.037 0.095 0.000 0.817 97 A CB 0.555 19.561 19.000 0.010 0.000 1.189 97 A HN 0.492 nan 8.150 nan 0.000 0.489 98 L N 2.808 124.178 121.223 0.245 0.000 2.401 98 L HA 0.576 4.916 4.340 -0.000 0.000 0.263 98 L C -0.177 176.765 176.870 0.119 0.000 1.004 98 L CA 0.117 55.074 54.840 0.194 0.000 0.881 98 L CB 1.009 43.121 42.059 0.088 0.000 1.219 98 L HN 0.587 nan 8.230 nan 0.000 0.441 99 S N 2.946 118.688 115.700 0.071 0.000 2.509 99 S HA 0.575 5.045 4.470 -0.000 0.000 0.297 99 S C -0.140 174.447 174.600 -0.022 0.000 1.118 99 S CA -0.621 57.545 58.200 -0.057 0.000 1.074 99 S CB 1.011 64.139 63.200 -0.120 0.000 1.038 99 S HN 0.616 nan 8.310 nan 0.000 0.498 100 E N 1.963 122.100 120.200 -0.105 0.000 2.408 100 E HA 0.139 4.489 4.350 -0.000 0.000 0.259 100 E C -0.149 176.538 176.600 0.145 0.000 1.110 100 E CA -0.174 56.302 56.400 0.128 0.000 0.929 100 E CB 0.472 30.316 29.700 0.239 0.000 0.971 100 E HN 0.619 nan 8.360 nan 0.000 0.438 101 K N 1.556 122.079 120.400 0.205 0.000 2.219 101 K HA 0.238 4.558 4.320 -0.000 0.000 0.258 101 K C -2.374 174.363 176.600 0.227 0.000 1.008 101 K CA -1.553 54.818 56.287 0.140 0.000 0.928 101 K CB -0.797 31.680 32.500 -0.038 0.000 0.983 101 K HN 0.119 nan 8.250 nan 0.000 0.484 102 P HA -0.036 nan 4.420 nan 0.000 0.271 102 P C 0.495 177.897 177.300 0.170 0.000 1.220 102 P CA -0.476 62.637 63.100 0.022 0.000 0.768 102 P CB 0.855 32.506 31.700 -0.081 0.000 0.848 103 L N 5.180 126.469 121.223 0.110 0.000 2.010 103 L HA -0.206 4.134 4.340 -0.000 0.000 0.219 103 L C 0.873 177.856 176.870 0.188 0.000 1.077 103 L CA 2.305 57.228 54.840 0.138 0.000 0.773 103 L CB -0.663 41.441 42.059 0.075 0.000 0.892 103 L HN 0.443 nan 8.230 nan 0.000 0.436 104 V N -6.242 113.730 119.914 0.098 0.000 3.181 104 V HA 0.284 4.404 4.120 -0.000 0.000 0.307 104 V C 0.726 176.768 176.094 -0.087 0.000 1.310 104 V CA -0.725 61.617 62.300 0.070 0.000 1.067 104 V CB 1.513 33.390 31.823 0.090 0.000 1.081 104 V HN 0.069 nan 8.190 nan 0.000 0.453 105 L N -1.275 119.836 121.223 -0.187 0.000 2.416 105 L HA 0.352 4.692 4.340 -0.000 0.000 0.216 105 L C -0.006 176.407 176.870 -0.762 0.000 1.098 105 L CA 0.980 55.503 54.840 -0.529 0.000 0.840 105 L CB 0.168 41.812 42.059 -0.693 0.000 0.981 105 L HN 0.628 nan 8.230 nan 0.000 0.462 106 W N -1.266 119.962 121.300 -0.120 0.000 2.915 106 W HA 0.346 5.005 4.660 -0.000 0.000 0.337 106 W C -1.867 174.577 176.519 -0.126 0.000 1.102 106 W CA -1.494 55.774 57.345 -0.127 0.000 1.224 106 W CB 0.672 30.043 29.460 -0.149 0.000 1.416 106 W HN -0.364 nan 8.180 nan 0.000 0.503 107 P HA -0.239 nan 4.420 nan 0.000 0.218 107 P C 1.339 178.662 177.300 0.039 0.000 1.149 107 P CA 1.917 65.052 63.100 0.059 0.000 0.817 107 P CB 0.168 31.895 31.700 0.044 0.000 0.785 108 E N 0.665 120.889 120.200 0.041 0.000 2.204 108 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 108 E C 1.489 178.054 176.600 -0.058 0.000 0.990 108 E CA 1.129 57.516 56.400 -0.022 0.000 0.821 108 E CB -0.700 28.959 29.700 -0.068 0.000 0.750 108 E HN 0.329 nan 8.360 nan 0.000 0.477 109 E N 0.605 120.746 120.200 -0.098 0.000 2.076 109 E HA -0.081 4.269 4.350 -0.000 0.000 0.190 109 E C 2.169 178.755 176.600 -0.023 0.000 0.979 109 E CA 0.525 56.769 56.400 -0.260 0.000 0.807 109 E CB 0.022 29.335 29.700 -0.645 0.000 0.761 109 E HN 0.245 nan 8.360 nan 0.000 0.454 110 I N 1.520 122.095 120.570 0.008 0.000 2.185 110 I HA -0.329 3.841 4.170 -0.000 0.000 0.246 110 I C 2.421 178.564 176.117 0.043 0.000 1.088 110 I CA 1.575 62.899 61.300 0.040 0.000 1.347 110 I CB -1.185 36.829 38.000 0.022 0.000 1.041 110 I HN 0.080 nan 8.210 nan 0.000 0.415 111 A N 0.195 123.032 122.820 0.028 0.000 1.897 111 A HA -0.195 4.125 4.320 -0.000 0.000 0.215 111 A C 2.415 180.021 177.584 0.038 0.000 1.181 111 A CA 1.407 53.459 52.037 0.024 0.000 0.620 111 A CB -0.499 18.508 19.000 0.012 0.000 0.821 111 A HN 0.277 nan 8.150 nan 0.000 0.443 112 R N 0.202 120.737 120.500 0.059 0.000 2.103 112 R HA -0.083 4.257 4.340 -0.000 0.000 0.242 112 R C 1.833 178.196 176.300 0.105 0.000 1.142 112 R CA 1.787 57.946 56.100 0.098 0.000 0.960 112 R CB -0.776 29.624 30.300 0.166 0.000 0.858 112 R HN 0.528 nan 8.270 nan 0.000 0.439 113 L N 0.177 121.483 121.223 0.138 0.000 2.141 113 L HA -0.137 4.202 4.340 -0.000 0.000 0.209 113 L C 2.389 179.271 176.870 0.021 0.000 1.094 113 L CA 1.313 56.202 54.840 0.082 0.000 0.763 113 L CB -0.450 41.672 42.059 0.104 0.000 0.908 113 L HN 0.189 nan 8.230 nan 0.000 0.437 114 K N 0.449 120.862 120.400 0.022 0.000 2.032 114 K HA -0.209 4.111 4.320 -0.000 0.000 0.209 114 K C 1.985 178.582 176.600 -0.006 0.000 1.048 114 K CA 1.734 58.021 56.287 -0.000 0.000 0.927 114 K CB -0.139 32.364 32.500 0.004 0.000 0.712 114 K HN 0.421 nan 8.250 nan 0.000 0.441 115 E N 0.832 121.034 120.200 0.003 0.000 2.058 115 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 115 E C 2.123 178.714 176.600 -0.015 0.000 0.997 115 E CA 1.133 57.531 56.400 -0.004 0.000 0.801 115 E CB -0.174 29.528 29.700 0.003 0.000 0.746 115 E HN 0.208 nan 8.360 nan 0.000 0.450 116 L N 1.038 122.252 121.223 -0.014 0.000 2.141 116 L HA -0.165 4.174 4.340 -0.000 0.000 0.209 116 L C 2.363 179.203 176.870 -0.049 0.000 1.094 116 L CA 0.983 55.804 54.840 -0.032 0.000 0.763 116 L CB -0.341 41.697 42.059 -0.036 0.000 0.908 116 L HN 0.126 nan 8.230 nan 0.000 0.437 117 E N 0.277 120.445 120.200 -0.053 0.000 2.114 117 E HA -0.299 4.050 4.350 -0.000 0.000 0.199 117 E C 2.284 178.848 176.600 -0.059 0.000 1.008 117 E CA 1.400 57.757 56.400 -0.071 0.000 0.810 117 E CB -0.176 29.477 29.700 -0.078 0.000 0.739 117 E HN 0.551 nan 8.360 nan 0.000 0.456 118 A N 1.144 123.938 122.820 -0.044 0.000 1.930 118 A HA -0.132 4.187 4.320 -0.000 0.000 0.217 118 A C 1.895 179.457 177.584 -0.038 0.000 1.175 118 A CA 1.055 53.070 52.037 -0.036 0.000 0.627 118 A CB -0.104 18.880 19.000 -0.026 0.000 0.815 118 A HN 0.018 nan 8.150 nan 0.000 0.443 119 R N -0.276 120.201 120.500 -0.039 0.000 2.317 119 R HA 0.052 4.392 4.340 -0.000 0.000 0.208 119 R C 1.139 177.409 176.300 -0.049 0.000 0.914 119 R CA 1.309 57.386 56.100 -0.039 0.000 1.060 119 R CB -0.742 29.537 30.300 -0.035 0.000 1.015 119 R HN 0.711 nan 8.270 nan 0.000 0.498 120 T N -5.268 109.251 114.554 -0.058 0.000 3.016 120 T HA 0.200 4.550 4.350 -0.000 0.000 0.271 120 T C 1.199 175.854 174.700 -0.075 0.000 0.968 120 T CA 0.385 62.443 62.100 -0.069 0.000 0.891 120 T CB 0.715 69.535 68.868 -0.080 0.000 1.149 120 T HN 0.216 nan 8.240 nan 0.000 0.524 121 G N 2.276 111.035 108.800 -0.068 0.000 2.225 121 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.267 121 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.267 121 G C 0.039 174.887 174.900 -0.087 0.000 1.024 121 G CA 0.252 45.310 45.100 -0.069 0.000 0.784 121 G HN 0.666 nan 8.290 nan 0.000 0.507 122 R N -1.477 118.960 120.500 -0.104 0.000 2.869 122 R HA 0.689 5.028 4.340 -0.000 0.000 0.263 122 R C -0.236 175.968 176.300 -0.159 0.000 1.066 122 R CA -0.956 55.065 56.100 -0.133 0.000 0.960 122 R CB 1.110 31.315 30.300 -0.159 0.000 1.221 122 R HN 0.156 nan 8.270 nan 0.000 0.474 123 R N 0.238 120.608 120.500 -0.218 0.000 2.740 123 R HA 0.514 4.854 4.340 -0.000 0.000 0.282 123 R C -0.766 175.244 176.300 -0.484 0.000 0.969 123 R CA -1.021 54.842 56.100 -0.395 0.000 0.918 123 R CB 1.906 31.898 30.300 -0.513 0.000 1.175 123 R HN 0.288 nan 8.270 nan 0.000 0.464 124 V N 3.858 123.465 119.914 -0.512 0.000 2.370 124 V HA 0.413 4.532 4.120 -0.000 0.000 0.279 124 V C -0.845 174.983 176.094 -0.443 0.000 1.029 124 V CA -0.557 61.545 62.300 -0.331 0.000 0.870 124 V CB 0.596 32.328 31.823 -0.152 0.000 0.984 124 V HN 0.526 nan 8.190 nan 0.000 0.451 125 Y N 1.945 122.279 120.300 0.057 0.000 2.598 125 Y HA 0.773 5.322 4.550 -0.000 0.000 0.340 125 Y C 0.455 176.394 175.900 0.064 0.000 1.038 125 Y CA -0.861 57.276 58.100 0.061 0.000 1.100 125 Y CB 2.401 40.891 38.460 0.051 0.000 1.281 125 Y HN 0.545 nan 8.280 nan 0.000 0.488 126 T N 0.178 114.899 114.554 0.279 0.000 2.883 126 T HA 0.572 4.922 4.350 -0.000 0.000 0.301 126 T C -1.874 172.937 174.700 0.186 0.000 1.158 126 T CA -0.586 61.622 62.100 0.179 0.000 1.007 126 T CB 1.012 69.957 68.868 0.129 0.000 1.186 126 T HN 0.330 nan 8.240 nan 0.000 0.499 127 V N 5.087 125.075 119.914 0.123 0.000 2.334 127 V HA 0.447 4.566 4.120 -0.000 0.000 0.267 127 V C -0.155 175.951 176.094 0.020 0.000 1.040 127 V CA -0.267 62.074 62.300 0.068 0.000 0.866 127 V CB 0.498 32.336 31.823 0.025 0.000 1.019 127 V HN 0.664 nan 8.190 nan 0.000 0.468 128 L N 6.148 127.329 121.223 -0.069 0.000 2.495 128 L HA 0.292 4.632 4.340 -0.000 0.000 0.248 128 L C 1.553 178.247 176.870 -0.294 0.000 1.229 128 L CA -0.202 54.489 54.840 -0.248 0.000 0.942 128 L CB 1.272 42.963 42.059 -0.613 0.000 1.242 128 L HN 0.717 nan 8.230 nan 0.000 0.484 129 Q N 1.365 121.112 119.800 -0.088 0.000 2.364 129 Q HA -0.098 4.241 4.340 -0.000 0.000 0.207 129 Q C 1.387 177.372 176.000 -0.024 0.000 0.970 129 Q CA 1.269 57.051 55.803 -0.035 0.000 0.888 129 Q CB 0.152 28.915 28.738 0.042 0.000 0.951 129 Q HN 0.652 nan 8.270 nan 0.000 0.469 130 L N 0.466 121.671 121.223 -0.031 0.000 2.201 130 L HA -0.056 4.284 4.340 -0.000 0.000 0.212 130 L C 2.563 179.259 176.870 -0.290 0.000 1.105 130 L CA 0.937 55.748 54.840 -0.048 0.000 0.775 130 L CB -0.282 41.770 42.059 -0.011 0.000 0.913 130 L HN 0.198 nan 8.230 nan 0.000 0.440 131 R N -0.152 119.987 120.500 -0.601 0.000 2.285 131 R HA -0.077 4.262 4.340 -0.000 0.000 0.213 131 R C 1.601 177.654 176.300 -0.412 0.000 1.068 131 R CA 1.228 56.683 56.100 -1.075 0.000 1.004 131 R CB -0.053 29.331 30.300 -1.527 0.000 0.873 131 R HN 0.404 nan 8.270 nan 0.000 0.467 132 V N -3.011 116.817 119.914 -0.143 0.000 3.380 132 V HA 0.170 4.290 4.120 -0.000 0.000 0.307 132 V C 0.489 176.591 176.094 0.013 0.000 1.434 132 V CA -0.490 61.817 62.300 0.011 0.000 1.075 132 V CB -0.204 31.651 31.823 0.054 0.000 0.954 132 V HN 0.104 nan 8.190 nan 0.000 0.444 133 H N 3.387 122.391 119.070 -0.110 0.000 2.929 133 H HA 0.262 4.818 4.556 -0.000 0.000 0.317 133 H C -1.845 173.446 175.328 -0.062 0.000 1.031 133 H CA -1.385 54.576 56.048 -0.145 0.000 1.466 133 H CB 2.085 31.714 29.762 -0.222 0.000 1.482 133 H HN 0.201 nan 8.280 nan 0.000 0.561 134 P HA -0.086 nan 4.420 nan 0.000 0.220 134 P C 1.224 178.645 177.300 0.201 0.000 1.148 134 P CA 1.009 64.179 63.100 0.117 0.000 0.803 134 P CB 0.317 32.027 31.700 0.016 0.000 0.782 135 S N -0.723 115.204 115.700 0.378 0.000 2.453 135 S HA 0.031 4.501 4.470 -0.000 0.000 0.231 135 S C 1.775 176.393 174.600 0.030 0.000 1.005 135 S CA 0.781 59.068 58.200 0.145 0.000 0.949 135 S CB -0.756 62.496 63.200 0.086 0.000 0.774 135 S HN 0.150 nan 8.310 nan 0.000 0.510 136 L N 0.345 121.579 121.223 0.019 0.000 2.253 136 L HA 0.208 4.548 4.340 -0.000 0.000 0.205 136 L C 2.037 178.980 176.870 0.121 0.000 1.078 136 L CA 0.424 55.257 54.840 -0.013 0.000 0.805 136 L CB -0.407 41.599 42.059 -0.088 0.000 0.963 136 L HN 0.233 nan 8.230 nan 0.000 0.459 137 L N 0.126 121.479 121.223 0.217 0.000 2.127 137 L HA -0.207 4.132 4.340 -0.000 0.000 0.211 137 L C 2.840 179.740 176.870 0.051 0.000 1.089 137 L CA 1.224 56.188 54.840 0.207 0.000 0.757 137 L CB -0.598 41.584 42.059 0.204 0.000 0.899 137 L HN 0.257 nan 8.230 nan 0.000 0.434 138 A N -0.018 122.830 122.820 0.046 0.000 1.873 138 A HA -0.218 4.102 4.320 -0.000 0.000 0.215 138 A C 2.193 179.765 177.584 -0.021 0.000 1.186 138 A CA 1.642 53.689 52.037 0.016 0.000 0.616 138 A CB -0.725 18.295 19.000 0.034 0.000 0.823 138 A HN 0.332 nan 8.150 nan 0.000 0.442 139 L N 0.044 121.248 121.223 -0.032 0.000 2.079 139 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 139 L C 2.246 179.041 176.870 -0.125 0.000 1.081 139 L CA 2.729 57.534 54.840 -0.058 0.000 0.752 139 L CB -0.479 41.545 42.059 -0.058 0.000 0.896 139 L HN 0.445 nan 8.230 nan 0.000 0.433 140 K N -0.944 119.330 120.400 -0.210 0.000 2.147 140 K HA -0.172 4.147 4.320 -0.000 0.000 0.205 140 K C 1.953 178.417 176.600 -0.227 0.000 1.049 140 K CA 1.195 57.271 56.287 -0.351 0.000 0.936 140 K CB 0.004 32.130 32.500 -0.623 0.000 0.722 140 K HN 0.329 nan 8.250 nan 0.000 0.446 141 E N 0.977 121.097 120.200 -0.134 0.000 2.031 141 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 141 E C 2.071 178.635 176.600 -0.060 0.000 0.994 141 E CA 1.296 57.648 56.400 -0.081 0.000 0.800 141 E CB -0.164 29.512 29.700 -0.041 0.000 0.752 141 E HN 0.354 nan 8.360 nan 0.000 0.447 142 R N 0.554 121.027 120.500 -0.044 0.000 2.094 142 R HA -0.116 4.224 4.340 -0.000 0.000 0.239 142 R C 2.696 178.981 176.300 -0.024 0.000 1.137 142 R CA 1.411 57.497 56.100 -0.023 0.000 0.943 142 R CB -0.782 29.513 30.300 -0.008 0.000 0.850 142 R HN 0.173 nan 8.270 nan 0.000 0.433 143 L N 0.094 121.293 121.223 -0.040 0.000 2.189 143 L HA -0.137 4.202 4.340 -0.000 0.000 0.214 143 L C 2.429 179.282 176.870 -0.028 0.000 1.097 143 L CA 1.332 56.162 54.840 -0.017 0.000 0.764 143 L CB -0.730 41.309 42.059 -0.033 0.000 0.900 143 L HN 0.440 nan 8.230 nan 0.000 0.436 144 G N -1.497 107.265 108.800 -0.064 0.000 2.650 144 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.214 144 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.214 144 G C 1.439 176.323 174.900 -0.027 0.000 1.136 144 G CA -0.036 45.029 45.100 -0.058 0.000 0.789 144 G HN 0.242 nan 8.290 nan 0.000 0.536 145 Q N 0.539 120.328 119.800 -0.018 0.000 2.360 145 Q HA 0.131 4.470 4.340 -0.000 0.000 0.202 145 Q C 0.276 176.278 176.000 0.002 0.000 0.915 145 Q CA 0.371 56.169 55.803 -0.007 0.000 0.943 145 Q CB 0.495 29.229 28.738 -0.007 0.000 1.064 145 Q HN 0.662 nan 8.270 nan 0.000 0.511 146 E N 0.389 120.594 120.200 0.008 0.000 2.207 146 E HA 0.454 4.803 4.350 -0.000 0.000 0.270 146 E C -0.591 176.022 176.600 0.020 0.000 0.927 146 E CA -0.620 55.790 56.400 0.017 0.000 0.799 146 E CB 1.798 31.513 29.700 0.025 0.000 1.172 146 E HN -0.139 nan 8.360 nan 0.000 0.404 147 K N 0.621 121.032 120.400 0.019 0.000 2.123 147 K HA 0.635 4.955 4.320 -0.000 0.000 0.248 147 K C -0.014 176.599 176.600 0.022 0.000 0.969 147 K CA -0.520 55.778 56.287 0.019 0.000 0.882 147 K CB 1.607 34.116 32.500 0.015 0.000 1.080 147 K HN 0.778 nan 8.250 nan 0.000 0.441 148 G N 0.091 108.904 108.800 0.022 0.000 2.721 148 G HA2 0.010 3.970 3.960 -0.000 0.000 0.686 148 G HA3 0.010 3.970 3.960 -0.000 0.000 0.686 148 G C -0.491 174.420 174.900 0.018 0.000 1.236 148 G CA -0.589 44.522 45.100 0.018 0.000 0.786 148 G HN 0.744 nan 8.290 nan 0.000 0.616 149 A N 1.819 124.642 122.820 0.004 0.000 2.425 149 A HA 0.651 4.970 4.320 -0.000 0.000 0.242 149 A C 0.599 178.146 177.584 -0.061 0.000 1.077 149 A CA 0.501 52.521 52.037 -0.028 0.000 0.781 149 A CB 0.391 19.372 19.000 -0.032 0.000 1.020 149 A HN 0.811 nan 8.150 nan 0.000 0.494 150 K N 0.993 121.297 120.400 -0.160 0.000 2.166 150 K HA 0.502 4.822 4.320 -0.000 0.000 0.245 150 K C -1.241 175.254 176.600 -0.175 0.000 0.967 150 K CA -0.606 55.591 56.287 -0.150 0.000 0.863 150 K CB 0.973 33.377 32.500 -0.160 0.000 1.107 150 K HN 0.676 nan 8.250 nan 0.000 0.436 151 D N 0.098 120.445 120.400 -0.089 0.000 2.233 151 D HA 0.371 5.011 4.640 -0.000 0.000 0.240 151 D C -0.863 175.407 176.300 -0.051 0.000 1.074 151 D CA -0.345 53.623 54.000 -0.054 0.000 0.838 151 D CB 1.324 42.125 40.800 0.003 0.000 1.124 151 D HN -0.053 nan 8.370 nan 0.000 0.475 152 V N 2.919 122.804 119.914 -0.049 0.000 2.555 152 V HA 0.429 4.549 4.120 -0.000 0.000 0.302 152 V C -0.283 175.844 176.094 0.056 0.000 1.038 152 V CA -0.849 61.449 62.300 -0.004 0.000 0.887 152 V CB 1.992 33.798 31.823 -0.029 0.000 0.991 152 V HN 0.279 nan 8.190 nan 0.000 0.434 153 V N 5.721 125.666 119.914 0.053 0.000 2.384 153 V HA 0.442 4.562 4.120 -0.000 0.000 0.287 153 V C -0.451 175.696 176.094 0.088 0.000 1.020 153 V CA -0.572 61.755 62.300 0.045 0.000 0.850 153 V CB 1.666 33.447 31.823 -0.070 0.000 0.987 153 V HN 0.601 nan 8.190 nan 0.000 0.436 154 L N 5.439 126.752 121.223 0.151 0.000 2.298 154 L HA 0.707 5.046 4.340 -0.000 0.000 0.284 154 L C -0.371 176.500 176.870 0.001 0.000 1.013 154 L CA 0.390 55.270 54.840 0.068 0.000 0.824 154 L CB 1.500 43.581 42.059 0.037 0.000 1.221 154 L HN 0.719 nan 8.230 nan 0.000 0.418 155 T N 5.319 119.812 114.554 -0.103 0.000 2.841 155 T HA 0.409 4.758 4.350 -0.000 0.000 0.285 155 T C -1.454 173.090 174.700 -0.260 0.000 0.991 155 T CA -0.205 61.788 62.100 -0.179 0.000 0.966 155 T CB 1.167 69.897 68.868 -0.229 0.000 0.962 155 T HN 0.417 nan 8.240 nan 0.000 0.438 156 Y N 2.933 123.042 120.300 -0.318 0.000 2.333 156 Y HA 0.553 5.103 4.550 -0.000 0.000 0.324 156 Y C -1.141 174.699 175.900 -0.101 0.000 1.033 156 Y CA -0.677 57.244 58.100 -0.300 0.000 1.224 156 Y CB 1.039 39.263 38.460 -0.394 0.000 1.120 156 Y HN 0.426 nan 8.280 nan 0.000 0.457 157 V N 3.989 123.910 119.914 0.011 0.000 2.487 157 V HA 0.567 4.686 4.120 -0.000 0.000 0.298 157 V C -0.647 175.474 176.094 0.045 0.000 1.028 157 V CA -0.704 61.688 62.300 0.153 0.000 0.860 157 V CB 1.994 34.017 31.823 0.334 0.000 0.991 157 V HN 0.747 nan 8.190 nan 0.000 0.427 158 T N 0.404 114.986 114.554 0.047 0.000 3.077 158 T HA 0.529 4.879 4.350 -0.000 0.000 0.359 158 T C 0.218 174.892 174.700 -0.044 0.000 1.108 158 T CA -0.284 61.809 62.100 -0.010 0.000 1.170 158 T CB 0.819 69.694 68.868 0.012 0.000 1.045 158 T HN 0.960 nan 8.240 nan 0.000 0.505 159 G N 3.058 111.848 108.800 -0.017 0.000 2.380 159 G HA2 0.492 4.452 3.960 -0.000 0.000 0.242 159 G HA3 0.492 4.452 3.960 -0.000 0.000 0.242 159 G C -0.215 174.628 174.900 -0.096 0.000 1.298 159 G CA -0.631 44.445 45.100 -0.040 0.000 0.878 159 G HN 0.671 nan 8.290 nan 0.000 0.542 160 R N 1.181 121.564 120.500 -0.196 0.000 2.628 160 R HA 0.478 4.818 4.340 -0.000 0.000 0.288 160 R C 0.593 176.760 176.300 -0.222 0.000 0.980 160 R CA -0.548 55.392 56.100 -0.266 0.000 0.891 160 R CB 1.699 31.574 30.300 -0.708 0.000 1.188 160 R HN 0.651 nan 8.270 nan 0.000 0.450 161 G N 0.985 109.732 108.800 -0.089 0.000 2.553 161 G HA2 0.056 4.016 3.960 -0.000 0.000 0.278 161 G HA3 0.056 4.016 3.960 -0.000 0.000 0.278 161 G C 0.587 175.366 174.900 -0.202 0.000 1.349 161 G CA -0.387 44.698 45.100 -0.025 0.000 1.037 161 G HN 0.378 nan 8.290 nan 0.000 0.508 162 K N -0.077 120.304 120.400 -0.032 0.000 2.362 162 K HA -0.071 4.249 4.320 -0.000 0.000 0.200 162 K C 2.161 178.733 176.600 -0.045 0.000 1.046 162 K CA 1.075 57.334 56.287 -0.047 0.000 0.952 162 K CB -0.118 32.396 32.500 0.024 0.000 0.753 162 K HN 0.847 nan 8.250 nan 0.000 0.466 163 W N 0.441 121.764 121.300 0.038 0.000 2.338 163 W HA -0.260 4.400 4.660 -0.000 0.000 0.304 163 W C 1.651 178.193 176.519 0.038 0.000 1.212 163 W CA 0.472 57.834 57.345 0.029 0.000 1.264 163 W CB -1.528 27.944 29.460 0.020 0.000 1.142 163 W HN 0.029 nan 8.180 nan 0.000 0.512 164 Y N 2.671 122.194 120.300 -1.295 0.000 2.181 164 Y HA -0.163 4.387 4.550 -0.001 0.000 0.284 164 Y C 2.796 178.405 175.900 -0.485 0.000 1.179 164 Y CA 2.964 60.370 58.100 -1.156 0.000 1.179 164 Y CB -0.756 36.975 38.460 -1.213 0.000 0.973 164 Y HN -0.021 nan 8.280 nan 0.000 0.519 165 G N -0.954 107.748 108.800 -0.163 0.000 2.920 165 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.208 165 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.208 165 G C 1.396 176.251 174.900 -0.076 0.000 1.159 165 G CA 0.091 45.136 45.100 -0.093 0.000 0.784 165 G HN 0.207 nan 8.290 nan 0.000 0.535 166 K N 0.791 121.158 120.400 -0.054 0.000 2.358 166 K HA 0.120 4.440 4.320 -0.000 0.000 0.197 166 K C 1.179 177.773 176.600 -0.011 0.000 1.025 166 K CA 0.050 56.335 56.287 -0.004 0.000 1.104 166 K CB 0.764 33.297 32.500 0.055 0.000 0.855 166 K HN 0.377 nan 8.250 nan 0.000 0.531 167 S N 0.188 115.823 115.700 -0.110 0.000 2.693 167 S HA 0.144 4.614 4.470 -0.000 0.000 0.276 167 S C 1.388 175.870 174.600 -0.196 0.000 1.192 167 S CA -0.965 57.150 58.200 -0.142 0.000 0.994 167 S CB 0.554 63.582 63.200 -0.287 0.000 1.012 167 S HN 0.441 nan 8.310 nan 0.000 0.550 168 W N 1.039 122.295 121.300 -0.072 0.000 2.387 168 W HA -0.100 4.559 4.660 -0.001 0.000 0.272 168 W C 0.885 177.308 176.519 -0.160 0.000 1.224 168 W CA 0.905 58.194 57.345 -0.093 0.000 1.210 168 W CB -0.891 28.548 29.460 -0.035 0.000 1.125 168 W HN 0.692 nan 8.180 nan 0.000 0.572 169 K N 1.203 120.946 120.400 -1.094 0.000 2.280 169 K HA -0.127 4.193 4.320 -0.000 0.000 0.202 169 K C 1.964 178.199 176.600 -0.608 0.000 1.047 169 K CA 1.976 57.533 56.287 -1.217 0.000 0.942 169 K CB -0.218 31.247 32.500 -1.725 0.000 0.739 169 K HN 0.256 nan 8.250 nan 0.000 0.457 170 V N -1.655 117.983 119.914 -0.459 0.000 3.621 170 V HA 0.088 4.208 4.120 -0.000 0.000 0.285 170 V C 0.023 176.062 176.094 -0.091 0.000 1.346 170 V CA -0.303 61.882 62.300 -0.192 0.000 1.104 170 V CB -0.135 31.607 31.823 -0.134 0.000 0.913 170 V HN 0.011 nan 8.190 nan 0.000 0.432 171 D N 1.550 121.909 120.400 -0.068 0.000 2.380 171 D HA 0.104 4.743 4.640 -0.000 0.000 0.230 171 D C 1.204 177.502 176.300 -0.003 0.000 1.154 171 D CA 0.074 54.064 54.000 -0.017 0.000 0.859 171 D CB 1.600 42.403 40.800 0.005 0.000 1.045 171 D HN 0.530 nan 8.370 nan 0.000 0.495 172 E N 3.324 123.522 120.200 -0.004 0.000 2.118 172 E HA -0.252 4.098 4.350 -0.000 0.000 0.195 172 E C 1.490 178.094 176.600 0.007 0.000 0.992 172 E CA 1.328 57.729 56.400 0.002 0.000 0.804 172 E CB 0.096 29.803 29.700 0.011 0.000 0.741 172 E HN 0.534 nan 8.360 nan 0.000 0.458 173 A N 0.691 123.515 122.820 0.006 0.000 2.015 173 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 173 A C 1.913 179.444 177.584 -0.088 0.000 1.163 173 A CA 1.427 53.468 52.037 0.007 0.000 0.646 173 A CB -0.165 18.839 19.000 0.005 0.000 0.806 173 A HN 0.186 nan 8.150 nan 0.000 0.448 174 K N -0.257 120.052 120.400 -0.152 0.000 2.242 174 K HA 0.000 4.320 4.320 -0.000 0.000 0.200 174 K C 1.999 178.651 176.600 0.087 0.000 1.050 174 K CA 1.184 57.302 56.287 -0.281 0.000 0.981 174 K CB 0.091 32.429 32.500 -0.270 0.000 0.795 174 K HN 0.576 nan 8.250 nan 0.000 0.477 175 S N -0.988 114.806 115.700 0.157 0.000 2.497 175 S HA 0.186 4.656 4.470 -0.000 0.000 0.218 175 S C 1.521 176.145 174.600 0.041 0.000 1.023 175 S CA 0.338 58.685 58.200 0.245 0.000 0.913 175 S CB 0.710 63.994 63.200 0.140 0.000 0.800 175 S HN 0.360 nan 8.310 nan 0.000 0.505 176 G N 0.776 109.553 108.800 -0.039 0.000 2.179 176 G HA2 0.243 4.203 3.960 -0.000 0.000 0.260 176 G HA3 0.243 4.203 3.960 -0.000 0.000 0.260 176 G C 0.976 175.815 174.900 -0.103 0.000 0.977 176 G CA 0.108 45.119 45.100 -0.148 0.000 0.641 176 G HN 1.950 nan 8.290 nan 0.000 0.533 177 G N -1.691 107.083 108.800 -0.044 0.000 2.663 177 G HA2 0.116 4.076 3.960 -0.000 0.000 0.686 177 G HA3 0.116 4.076 3.960 -0.000 0.000 0.686 177 G C 0.640 175.532 174.900 -0.013 0.000 1.288 177 G CA 0.238 45.323 45.100 -0.025 0.000 0.836 177 G HN 1.499 nan 8.290 nan 0.000 0.584 178 L N 0.444 121.676 121.223 0.014 0.000 2.042 178 L HA 0.128 4.468 4.340 -0.000 0.000 0.210 178 L C 2.928 179.807 176.870 0.016 0.000 1.076 178 L CA 2.813 57.673 54.840 0.034 0.000 0.749 178 L CB -0.542 41.538 42.059 0.035 0.000 0.893 178 L HN 1.359 nan 8.230 nan 0.000 0.432 179 A N -1.031 121.802 122.820 0.022 0.000 2.067 179 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 179 A C 2.124 179.669 177.584 -0.067 0.000 1.158 179 A CA 1.938 53.987 52.037 0.020 0.000 0.661 179 A CB -0.714 18.335 19.000 0.082 0.000 0.801 179 A HN 0.549 nan 8.150 nan 0.000 0.452 180 T N -0.271 114.224 114.554 -0.099 0.000 2.781 180 T HA -0.073 4.276 4.350 -0.000 0.000 0.252 180 T C 1.980 176.613 174.700 -0.112 0.000 1.039 180 T CA 1.360 63.372 62.100 -0.146 0.000 1.147 180 T CB -0.370 68.394 68.868 -0.174 0.000 0.865 180 T HN 0.609 nan 8.240 nan 0.000 0.423 181 N N 0.783 119.457 118.700 -0.043 0.000 2.188 181 N HA 0.034 4.774 4.740 -0.000 0.000 0.184 181 N C 1.581 177.112 175.510 0.035 0.000 1.018 181 N CA 1.184 54.246 53.050 0.020 0.000 0.858 181 N CB -0.201 38.315 38.487 0.048 0.000 0.989 181 N HN 0.382 nan 8.380 nan 0.000 0.426 182 I N -1.398 119.185 120.570 0.022 0.000 2.810 182 I HA 0.160 4.330 4.170 -0.000 0.000 0.262 182 I C 2.173 178.201 176.117 -0.148 0.000 1.131 182 I CA 0.551 61.881 61.300 0.050 0.000 1.453 182 I CB -0.325 37.734 38.000 0.099 0.000 1.161 182 I HN 0.155 nan 8.210 nan 0.000 0.444 183 G N 1.148 109.776 108.800 -0.286 0.000 2.471 183 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.219 183 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.219 183 G C 1.652 175.963 174.900 -0.982 0.000 1.125 183 G CA 0.288 44.885 45.100 -0.838 0.000 0.775 183 G HN 0.284 nan 8.290 nan 0.000 0.548 184 I N 0.328 120.613 120.570 -0.474 0.000 2.248 184 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 184 I C 2.524 178.402 176.117 -0.397 0.000 1.107 184 I CA 1.384 62.467 61.300 -0.362 0.000 1.373 184 I CB -0.099 37.715 38.000 -0.309 0.000 1.055 184 I HN 0.203 nan 8.210 nan 0.000 0.418 185 H N 0.303 119.227 119.070 -0.244 0.000 2.319 185 H HA -0.230 4.326 4.556 -0.000 0.000 0.297 185 H C 2.204 177.472 175.328 -0.099 0.000 1.097 185 H CA 2.400 58.389 56.048 -0.098 0.000 1.285 185 H CB -0.961 28.850 29.762 0.081 0.000 1.368 185 H HN 0.629 nan 8.280 nan 0.000 0.495 186 F N -0.813 119.015 119.950 -0.205 0.000 2.270 186 F HA 0.033 4.560 4.527 -0.001 0.000 0.295 186 F C 2.136 177.778 175.800 -0.264 0.000 1.087 186 F CA 0.179 58.046 58.000 -0.222 0.000 1.365 186 F CB -1.004 37.817 39.000 -0.299 0.000 1.056 186 F HN -0.185 nan 8.300 nan 0.000 0.506 187 F N 1.819 121.375 119.950 -0.656 0.000 2.161 187 F HA -0.118 4.409 4.527 -0.000 0.000 0.300 187 F C 2.276 177.950 175.800 -0.210 0.000 1.089 187 F CA 1.558 59.278 58.000 -0.467 0.000 1.282 187 F CB -1.193 37.417 39.000 -0.650 0.000 1.010 187 F HN 0.157 nan 8.300 nan 0.000 0.485 188 D N -0.085 120.293 120.400 -0.037 0.000 2.123 188 D HA -0.156 4.484 4.640 -0.000 0.000 0.200 188 D C 2.174 178.491 176.300 0.028 0.000 0.976 188 D CA 0.627 54.609 54.000 -0.030 0.000 0.831 188 D CB -0.098 40.640 40.800 -0.104 0.000 0.974 188 D HN 0.130 nan 8.370 nan 0.000 0.469 189 L N 0.150 121.402 121.223 0.049 0.000 2.083 189 L HA -0.066 4.274 4.340 -0.000 0.000 0.209 189 L C 1.872 178.847 176.870 0.174 0.000 1.083 189 L CA 1.562 56.483 54.840 0.134 0.000 0.752 189 L CB -0.431 41.687 42.059 0.100 0.000 0.899 189 L HN 0.179 nan 8.230 nan 0.000 0.433 190 L N -0.646 120.682 121.223 0.174 0.000 2.109 190 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 190 L C 2.737 179.725 176.870 0.198 0.000 1.086 190 L CA 0.953 55.938 54.840 0.243 0.000 0.760 190 L CB -1.037 41.221 42.059 0.331 0.000 0.910 190 L HN 0.346 nan 8.230 nan 0.000 0.437 191 A N -0.183 122.730 122.820 0.155 0.000 1.883 191 A HA -0.291 4.029 4.320 -0.000 0.000 0.217 191 A C 2.038 179.703 177.584 0.136 0.000 1.186 191 A CA 1.932 54.044 52.037 0.126 0.000 0.624 191 A CB -1.133 17.916 19.000 0.082 0.000 0.822 191 A HN 0.638 nan 8.150 nan 0.000 0.444 192 W N 0.565 121.814 121.300 -0.085 0.000 2.355 192 W HA -0.112 4.548 4.660 -0.000 0.000 0.309 192 W C 1.764 178.166 176.519 -0.196 0.000 1.206 192 W CA 1.836 59.111 57.345 -0.117 0.000 1.284 192 W CB -0.446 28.931 29.460 -0.138 0.000 1.145 192 W HN 0.245 nan 8.180 nan 0.000 0.502 193 L N -0.988 120.018 121.223 -0.362 0.000 2.109 193 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 193 L C 1.451 177.847 176.870 -0.789 0.000 1.086 193 L CA 0.983 55.272 54.840 -0.917 0.000 0.760 193 L CB -0.569 40.630 42.059 -1.432 0.000 0.910 193 L HN -0.097 nan 8.230 nan 0.000 0.437 194 F N -1.141 118.790 119.950 -0.032 0.000 2.856 194 F HA 0.459 4.986 4.527 -0.000 0.000 0.338 194 F C 1.246 177.046 175.800 0.001 0.000 1.100 194 F CA -0.002 57.987 58.000 -0.018 0.000 1.150 194 F CB -0.051 38.950 39.000 0.002 0.000 1.101 194 F HN 0.052 nan 8.300 nan 0.000 0.548 195 G N 1.411 110.291 108.800 0.134 0.000 2.542 195 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.235 195 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.235 195 G C -0.122 174.834 174.900 0.093 0.000 1.286 195 G CA -0.367 44.790 45.100 0.096 0.000 0.904 195 G HN 0.445 nan 8.290 nan 0.000 0.577 196 R N 0.638 121.178 120.500 0.067 0.000 2.615 196 R HA 0.593 4.933 4.340 -0.000 0.000 0.270 196 R C 0.466 176.791 176.300 0.042 0.000 1.081 196 R CA 0.171 56.299 56.100 0.047 0.000 1.154 196 R CB 0.476 30.797 30.300 0.036 0.000 1.063 196 R HN 1.538 nan 8.270 nan 0.000 0.519 197 A N 4.643 127.474 122.820 0.019 0.000 2.276 197 A HA 0.291 4.611 4.320 -0.000 0.000 0.300 197 A C 0.742 178.343 177.584 0.029 0.000 1.235 197 A CA -0.648 51.396 52.037 0.010 0.000 0.867 197 A CB 0.479 19.457 19.000 -0.036 0.000 1.137 197 A HN 0.862 nan 8.150 nan 0.000 0.527 198 L N 0.940 122.199 121.223 0.060 0.000 2.298 198 L HA 0.185 4.524 4.340 -0.000 0.000 0.209 198 L C 0.757 177.725 176.870 0.164 0.000 1.084 198 L CA 0.582 55.477 54.840 0.092 0.000 0.816 198 L CB -0.155 41.959 42.059 0.091 0.000 0.967 198 L HN 0.859 nan 8.230 nan 0.000 0.460 199 H N -0.922 118.174 119.070 0.043 0.000 2.974 199 H HA 0.619 5.175 4.556 -0.000 0.000 0.366 199 H C -1.635 173.740 175.328 0.078 0.000 1.155 199 H CA -0.824 55.269 56.048 0.076 0.000 1.186 199 H CB 1.851 31.690 29.762 0.128 0.000 1.799 199 H HN -0.295 nan 8.280 nan 0.000 0.541 200 V N 4.628 124.261 119.914 -0.469 0.000 2.638 200 V HA 0.397 4.517 4.120 -0.000 0.000 0.306 200 V C -0.644 175.263 176.094 -0.312 0.000 1.052 200 V CA -0.722 61.414 62.300 -0.273 0.000 0.885 200 V CB 1.817 33.551 31.823 -0.148 0.000 0.999 200 V HN 0.823 nan 8.190 nan 0.000 0.424 201 E N 2.120 122.259 120.200 -0.100 0.000 2.266 201 E HA 0.640 4.990 4.350 -0.000 0.000 0.268 201 E C -1.472 175.084 176.600 -0.074 0.000 0.879 201 E CA -0.748 55.628 56.400 -0.041 0.000 0.762 201 E CB 3.185 32.957 29.700 0.120 0.000 1.199 201 E HN 0.463 nan 8.360 nan 0.000 0.422 202 V N 3.744 123.634 119.914 -0.040 0.000 2.417 202 V HA 0.275 4.395 4.120 -0.000 0.000 0.291 202 V C -0.427 175.628 176.094 -0.065 0.000 1.024 202 V CA 0.027 62.262 62.300 -0.108 0.000 0.861 202 V CB 0.911 32.768 31.823 0.057 0.000 0.985 202 V HN 0.825 nan 8.190 nan 0.000 0.436 203 H N 4.899 123.902 119.070 -0.113 0.000 2.604 203 H HA 0.669 5.225 4.556 -0.000 0.000 0.273 203 H C 0.644 175.937 175.328 -0.059 0.000 0.971 203 H CA 0.417 56.419 56.048 -0.076 0.000 1.249 203 H CB 0.985 30.693 29.762 -0.089 0.000 1.449 203 H HN 0.764 nan 8.280 nan 0.000 0.512 204 A N 1.032 123.854 122.820 0.004 0.000 2.515 204 A HA 0.676 4.996 4.320 -0.000 0.000 0.298 204 A C -0.971 176.606 177.584 -0.013 0.000 1.059 204 A CA -0.733 51.309 52.037 0.010 0.000 0.698 204 A CB 1.766 20.777 19.000 0.019 0.000 1.289 204 A HN 0.273 nan 8.150 nan 0.000 0.404 205 R N 1.387 121.895 120.500 0.013 0.000 3.039 205 R HA 0.415 4.755 4.340 -0.000 0.000 0.264 205 R C -0.840 175.473 176.300 0.022 0.000 1.708 205 R CA 0.490 56.602 56.100 0.020 0.000 1.134 205 R CB 1.013 31.335 30.300 0.036 0.000 1.386 205 R HN 1.100 nan 8.270 nan 0.000 0.477 206 T N -1.085 113.477 114.554 0.014 0.000 2.858 206 T HA 0.532 4.882 4.350 -0.000 0.000 0.285 206 T C -2.005 172.705 174.700 0.016 0.000 1.052 206 T CA -1.591 60.522 62.100 0.022 0.000 1.009 206 T CB 1.844 70.733 68.868 0.035 0.000 1.241 206 T HN 0.103 nan 8.240 nan 0.000 0.542 207 P HA 0.013 nan 4.420 nan 0.000 0.222 207 P C 1.296 178.598 177.300 0.004 0.000 1.147 207 P CA 1.320 64.428 63.100 0.014 0.000 0.790 207 P CB -0.228 31.480 31.700 0.013 0.000 0.780 208 T N -5.334 109.224 114.554 0.006 0.000 2.985 208 T HA 0.253 4.603 4.350 -0.000 0.000 0.254 208 T C 0.442 175.121 174.700 -0.036 0.000 1.021 208 T CA -0.103 61.994 62.100 -0.005 0.000 0.957 208 T CB -0.127 68.766 68.868 0.041 0.000 1.047 208 T HN -0.193 nan 8.240 nan 0.000 0.511 209 V N 1.770 121.645 119.914 -0.066 0.000 2.638 209 V HA 0.514 4.633 4.120 -0.000 0.000 0.306 209 V C -1.047 174.940 176.094 -0.178 0.000 1.052 209 V CA -1.073 61.091 62.300 -0.228 0.000 0.885 209 V CB 1.882 33.587 31.823 -0.197 0.000 0.999 209 V HN 0.392 nan 8.190 nan 0.000 0.424 210 N N 1.843 120.404 118.700 -0.230 0.000 2.225 210 N HA 0.872 5.612 4.740 -0.000 0.000 0.298 210 N C -0.995 174.389 175.510 -0.209 0.000 1.076 210 N CA -0.420 52.602 53.050 -0.048 0.000 0.792 210 N CB 2.579 41.207 38.487 0.235 0.000 1.498 210 N HN 0.885 nan 8.380 nan 0.000 0.474 211 A N 0.690 123.254 122.820 -0.427 0.000 2.589 211 A HA 0.885 5.205 4.320 -0.000 0.000 0.296 211 A C -0.729 176.054 177.584 -1.335 0.000 1.062 211 A CA -0.368 51.103 52.037 -0.943 0.000 0.686 211 A CB 1.702 20.476 19.000 -0.375 0.000 1.282 211 A HN 0.794 nan 8.150 nan 0.000 0.404 212 G N -0.848 106.719 108.800 -2.054 0.000 2.500 212 G HA2 0.593 4.552 3.960 -0.000 0.000 0.299 212 G HA3 0.593 4.552 3.960 -0.000 0.000 0.299 212 G C -2.066 172.195 174.900 -1.064 0.000 1.242 212 G CA 0.043 44.187 45.100 -1.593 0.000 0.859 212 G HN 1.906 nan 8.290 nan 0.000 0.481 213 Y N -0.269 119.768 120.300 -0.438 0.000 2.470 213 Y HA 0.771 5.321 4.550 -0.000 0.000 0.341 213 Y C -1.462 174.591 175.900 0.256 0.000 1.021 213 Y CA -1.043 57.085 58.100 0.046 0.000 1.025 213 Y CB 1.721 40.253 38.460 0.120 0.000 1.266 213 Y HN 0.537 nan 8.280 nan 0.000 0.448 214 L N 4.989 126.024 121.223 -0.313 0.000 2.362 214 L HA 0.539 4.878 4.340 -0.000 0.000 0.271 214 L C -0.785 175.704 176.870 -0.634 0.000 1.002 214 L CA -0.958 53.697 54.840 -0.308 0.000 0.818 214 L CB 2.259 44.306 42.059 -0.020 0.000 1.298 214 L HN 0.635 nan 8.230 nan 0.000 0.420 215 E N 3.351 123.403 120.200 -0.247 0.000 2.092 215 E HA 0.522 4.872 4.350 -0.000 0.000 0.271 215 E C -1.366 175.228 176.600 -0.011 0.000 0.919 215 E CA -0.412 55.941 56.400 -0.078 0.000 0.760 215 E CB 1.120 30.913 29.700 0.155 0.000 1.106 215 E HN 0.443 nan 8.360 nan 0.000 0.408 216 L N 2.901 124.109 121.223 -0.025 0.000 2.313 216 L HA 0.328 4.667 4.340 -0.000 0.000 0.268 216 L C 1.460 178.353 176.870 0.039 0.000 1.010 216 L CA -0.703 54.154 54.840 0.028 0.000 0.814 216 L CB 1.247 43.347 42.059 0.069 0.000 1.304 216 L HN 0.574 nan 8.230 nan 0.000 0.441 217 E N 1.273 121.511 120.200 0.063 0.000 2.147 217 E HA -0.204 4.146 4.350 -0.000 0.000 0.199 217 E C 1.375 178.011 176.600 0.060 0.000 1.005 217 E CA 1.589 58.025 56.400 0.060 0.000 0.810 217 E CB -0.041 29.698 29.700 0.064 0.000 0.736 217 E HN 0.900 nan 8.360 nan 0.000 0.460 218 G N -0.835 108.020 108.800 0.092 0.000 3.192 218 G HA2 0.515 4.474 3.960 -0.000 0.000 0.239 218 G HA3 0.515 4.474 3.960 -0.000 0.000 0.239 218 G C -0.183 174.647 174.900 -0.116 0.000 1.084 218 G CA 0.349 45.508 45.100 0.100 0.000 0.784 218 G HN 0.307 nan 8.290 nan 0.000 0.540 219 A N -0.020 122.674 122.820 -0.210 0.000 2.608 219 A HA 0.775 5.095 4.320 -0.000 0.000 0.292 219 A C -1.135 176.311 177.584 -0.231 0.000 1.066 219 A CA -0.877 50.907 52.037 -0.422 0.000 0.676 219 A CB 1.182 19.488 19.000 -1.157 0.000 1.277 219 A HN 0.132 nan 8.150 nan 0.000 0.413 220 R N 0.350 120.744 120.500 -0.178 0.000 2.294 220 R HA 0.631 4.971 4.340 -0.000 0.000 0.319 220 R C -1.303 174.923 176.300 -0.124 0.000 0.984 220 R CA -0.515 55.522 56.100 -0.105 0.000 0.861 220 R CB 1.853 32.222 30.300 0.116 0.000 1.104 220 R HN 0.432 nan 8.270 nan 0.000 0.451 221 V N 3.869 123.642 119.914 -0.236 0.000 2.531 221 V HA 0.420 4.540 4.120 -0.000 0.000 0.301 221 V C -0.127 176.065 176.094 0.163 0.000 1.034 221 V CA -0.946 61.358 62.300 0.006 0.000 0.865 221 V CB 1.972 33.856 31.823 0.102 0.000 0.995 221 V HN 0.691 nan 8.190 nan 0.000 0.424 222 R N 5.116 125.782 120.500 0.277 0.000 2.265 222 R HA 0.564 4.904 4.340 -0.000 0.000 0.319 222 R C -1.028 175.517 176.300 0.408 0.000 1.006 222 R CA -0.398 55.902 56.100 0.333 0.000 0.880 222 R CB 1.576 32.026 30.300 0.250 0.000 1.077 222 R HN 0.852 nan 8.270 nan 0.000 0.454 223 W N 2.931 124.393 121.300 0.270 0.000 3.033 223 W HA 0.562 5.222 4.660 -0.001 0.000 0.336 223 W C -2.008 174.469 176.519 -0.070 0.000 1.173 223 W CA -1.389 56.019 57.345 0.105 0.000 1.185 223 W CB 0.765 30.273 29.460 0.080 0.000 1.425 223 W HN 0.422 nan 8.180 nan 0.000 0.536 224 F N 3.866 123.627 119.950 -0.315 0.000 2.585 224 F HA 0.620 5.146 4.527 -0.001 0.000 0.319 224 F C -2.065 173.568 175.800 -0.277 0.000 1.165 224 F CA -1.017 56.626 58.000 -0.595 0.000 0.949 224 F CB 1.618 39.764 39.000 -1.423 0.000 1.218 224 F HN 0.265 nan 8.300 nan 0.000 0.453 225 L N 5.224 126.068 121.223 -0.633 0.000 2.385 225 L HA 0.839 5.179 4.340 -0.000 0.000 0.273 225 L C -1.188 175.357 176.870 -0.540 0.000 0.990 225 L CA -0.073 54.565 54.840 -0.337 0.000 0.821 225 L CB 1.918 44.020 42.059 0.071 0.000 1.279 225 L HN 0.570 nan 8.230 nan 0.000 0.412 226 S N 3.277 118.828 115.700 -0.248 0.000 2.550 226 S HA 0.573 5.042 4.470 -0.000 0.000 0.270 226 S C 0.184 174.777 174.600 -0.012 0.000 1.145 226 S CA -0.531 57.574 58.200 -0.158 0.000 0.852 226 S CB 1.162 64.322 63.200 -0.067 0.000 1.119 226 S HN 0.676 nan 8.310 nan 0.000 0.465 227 I N -0.207 120.329 120.570 -0.057 0.000 3.976 227 I HA 0.492 4.661 4.170 -0.000 0.000 0.337 227 I C 0.079 176.149 176.117 -0.079 0.000 1.359 227 I CA -0.306 60.898 61.300 -0.160 0.000 1.098 227 I CB 0.216 37.954 38.000 -0.438 0.000 1.027 227 I HN 0.332 nan 8.210 nan 0.000 0.394 228 D N 3.609 124.063 120.400 0.090 0.000 2.313 228 D HA 0.236 4.876 4.640 -0.000 0.000 0.239 228 D C -1.661 174.723 176.300 0.139 0.000 1.142 228 D CA -2.290 51.780 54.000 0.116 0.000 0.847 228 D CB 1.979 42.906 40.800 0.210 0.000 1.082 228 D HN -0.010 nan 8.370 nan 0.000 0.480 229 P HA -0.103 nan 4.420 nan 0.000 0.226 229 P C 1.219 178.529 177.300 0.016 0.000 1.153 229 P CA 0.650 63.774 63.100 0.040 0.000 0.777 229 P CB 0.034 31.736 31.700 0.004 0.000 0.794 230 S N -1.690 113.970 115.700 -0.067 0.000 2.507 230 S HA -0.086 4.384 4.470 -0.000 0.000 0.235 230 S C 1.348 175.796 174.600 -0.253 0.000 0.988 230 S CA 0.631 58.709 58.200 -0.203 0.000 0.944 230 S CB -1.461 61.546 63.200 -0.322 0.000 0.762 230 S HN -0.001 nan 8.310 nan 0.000 0.526 231 F N 1.590 121.563 119.950 0.039 0.000 2.765 231 F HA 0.403 4.930 4.527 -0.000 0.000 0.302 231 F C 0.776 176.620 175.800 0.073 0.000 1.111 231 F CA -0.643 57.377 58.000 0.035 0.000 1.359 231 F CB -0.075 39.099 39.000 0.290 0.000 1.097 231 F HN -0.016 nan 8.300 nan 0.000 0.577 232 V N 2.922 122.943 119.914 0.179 0.000 2.655 232 V HA 0.041 4.160 4.120 -0.000 0.000 0.300 232 V C -1.849 174.198 176.094 -0.077 0.000 1.044 232 V CA -1.557 60.798 62.300 0.091 0.000 1.095 232 V CB 0.368 32.230 31.823 0.065 0.000 0.952 232 V HN -0.087 nan 8.190 nan 0.000 0.485 233 P HA 0.039 nan 4.420 nan 0.000 0.265 233 P C 0.939 178.133 177.300 -0.177 0.000 1.193 233 P CA 0.129 63.086 63.100 -0.239 0.000 0.765 233 P CB 0.517 32.002 31.700 -0.359 0.000 0.823 234 E N 4.942 125.056 120.200 -0.144 0.000 2.113 234 E HA -0.253 4.097 4.350 -0.000 0.000 0.210 234 E C -0.739 175.807 176.600 -0.089 0.000 1.040 234 E CA 2.266 58.601 56.400 -0.108 0.000 0.847 234 E CB -1.378 28.264 29.700 -0.098 0.000 0.755 234 E HN 0.431 nan 8.360 nan 0.000 0.459 235 P HA -0.182 nan 4.420 nan 0.000 0.217 235 P C 1.357 178.618 177.300 -0.065 0.000 1.151 235 P CA 1.469 64.528 63.100 -0.068 0.000 0.849 235 P CB -0.162 31.500 31.700 -0.065 0.000 0.787 236 L N -1.951 119.218 121.223 -0.091 0.000 2.375 236 L HA 0.113 4.453 4.340 -0.000 0.000 0.215 236 L C 2.717 179.559 176.870 -0.047 0.000 1.108 236 L CA 0.611 55.412 54.840 -0.066 0.000 0.830 236 L CB -0.557 41.452 42.059 -0.083 0.000 0.959 236 L HN -0.195 nan 8.230 nan 0.000 0.457 237 R N 0.247 120.711 120.500 -0.059 0.000 2.115 237 R HA -0.054 4.285 4.340 -0.000 0.000 0.230 237 R C 2.424 178.703 176.300 -0.035 0.000 1.111 237 R CA 0.957 57.031 56.100 -0.044 0.000 0.976 237 R CB -0.083 30.182 30.300 -0.058 0.000 0.870 237 R HN 0.315 nan 8.270 nan 0.000 0.445 238 R N 0.872 121.348 120.500 -0.039 0.000 2.083 238 R HA -0.188 4.152 4.340 -0.000 0.000 0.237 238 R C 1.786 178.075 176.300 -0.020 0.000 1.137 238 R CA 1.854 57.936 56.100 -0.030 0.000 0.951 238 R CB -0.237 30.044 30.300 -0.032 0.000 0.851 238 R HN 0.414 nan 8.270 nan 0.000 0.434 239 Q N -0.033 119.757 119.800 -0.017 0.000 2.265 239 Q HA 0.152 4.491 4.340 -0.000 0.000 0.217 239 Q C 0.445 176.444 176.000 -0.001 0.000 0.916 239 Q CA 0.473 56.272 55.803 -0.007 0.000 0.948 239 Q CB 0.497 29.233 28.738 -0.002 0.000 1.020 239 Q HN 0.409 nan 8.270 nan 0.000 0.462 240 G N 1.289 110.086 108.800 -0.005 0.000 2.143 240 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.248 240 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.248 240 G C -0.344 174.562 174.900 0.009 0.000 0.991 240 G CA 0.151 45.252 45.100 0.002 0.000 0.689 240 G HN 0.427 nan 8.290 nan 0.000 0.522 241 K N -0.373 120.032 120.400 0.008 0.000 2.218 241 K HA 0.555 4.874 4.320 -0.000 0.000 0.276 241 K C 1.017 177.631 176.600 0.023 0.000 1.022 241 K CA -0.510 55.790 56.287 0.020 0.000 0.946 241 K CB 1.140 33.656 32.500 0.026 0.000 1.000 241 K HN 0.225 nan 8.250 nan 0.000 0.468 242 R N 0.468 120.988 120.500 0.033 0.000 2.437 242 R HA 0.105 4.445 4.340 -0.000 0.000 0.257 242 R C -0.205 176.122 176.300 0.045 0.000 0.927 242 R CA 0.119 56.240 56.100 0.035 0.000 1.078 242 R CB 1.030 31.348 30.300 0.031 0.000 1.161 242 R HN 0.451 nan 8.270 nan 0.000 0.529 243 T N 0.277 114.862 114.554 0.050 0.000 2.971 243 T HA 0.320 4.670 4.350 -0.000 0.000 0.304 243 T C -2.142 172.605 174.700 0.077 0.000 1.038 243 T CA -0.449 61.666 62.100 0.025 0.000 1.007 243 T CB 1.625 70.476 68.868 -0.028 0.000 1.055 243 T HN 0.029 nan 8.240 nan 0.000 0.451 244 Y N 3.530 123.753 120.300 -0.127 0.000 2.315 244 Y HA 0.588 5.138 4.550 -0.001 0.000 0.324 244 Y C -1.004 174.713 175.900 -0.305 0.000 1.062 244 Y CA -1.163 56.853 58.100 -0.141 0.000 1.159 244 Y CB 0.976 39.431 38.460 -0.009 0.000 1.145 244 Y HN 0.539 nan 8.280 nan 0.000 0.442 245 R N 4.238 124.169 120.500 -0.948 0.000 2.483 245 R HA 0.616 4.956 4.340 -0.000 0.000 0.303 245 R C -1.250 174.264 176.300 -1.310 0.000 0.987 245 R CA -0.736 54.592 56.100 -1.288 0.000 0.881 245 R CB 1.889 31.226 30.300 -1.606 0.000 1.177 245 R HN 0.646 nan 8.270 nan 0.000 0.451 246 S N 3.991 119.131 115.700 -0.933 0.000 2.548 246 S HA 0.552 5.022 4.470 -0.000 0.000 0.276 246 S C -0.922 173.658 174.600 -0.032 0.000 1.129 246 S CA -0.799 57.150 58.200 -0.418 0.000 0.931 246 S CB 1.568 64.506 63.200 -0.436 0.000 1.068 246 S HN 0.614 nan 8.310 nan 0.000 0.480 247 I N 3.650 124.341 120.570 0.201 0.000 2.436 247 I HA 0.786 4.956 4.170 -0.000 0.000 0.289 247 I C -0.547 175.649 176.117 0.132 0.000 1.010 247 I CA -0.727 60.689 61.300 0.193 0.000 1.098 247 I CB 1.544 39.698 38.000 0.256 0.000 1.266 247 I HN 0.958 nan 8.210 nan 0.000 0.434 248 A N 7.285 130.164 122.820 0.099 0.000 2.318 248 A HA 0.726 5.046 4.320 -0.000 0.000 0.317 248 A C -1.334 176.296 177.584 0.077 0.000 1.159 248 A CA -0.457 51.627 52.037 0.078 0.000 0.799 248 A CB 1.424 20.454 19.000 0.050 0.000 1.194 248 A HN 0.462 nan 8.150 nan 0.000 0.479 249 V N 3.236 123.198 119.914 0.079 0.000 2.376 249 V HA 0.377 4.497 4.120 -0.000 0.000 0.287 249 V C -0.155 175.967 176.094 0.048 0.000 1.015 249 V CA -0.191 62.156 62.300 0.077 0.000 0.834 249 V CB 0.844 32.745 31.823 0.130 0.000 1.001 249 V HN 1.030 nan 8.190 nan 0.000 0.428 250 D N 4.025 124.440 120.400 0.024 0.000 3.006 250 D HA -0.218 4.422 4.640 -0.000 0.000 0.208 250 D C 1.395 177.708 176.300 0.023 0.000 1.116 250 D CA 2.448 56.459 54.000 0.019 0.000 0.998 250 D CB -1.159 39.653 40.800 0.021 0.000 1.124 250 D HN 1.387 nan 8.370 nan 0.000 0.413 251 G N 0.019 108.837 108.800 0.029 0.000 2.195 251 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.224 251 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.224 251 G C 0.017 174.940 174.900 0.039 0.000 0.990 251 G CA 0.545 45.664 45.100 0.031 0.000 0.639 251 G HN 0.720 nan 8.290 nan 0.000 0.514 252 E N 0.709 120.935 120.200 0.044 0.000 2.338 252 E HA 0.549 4.899 4.350 -0.000 0.000 0.272 252 E C -0.114 176.524 176.600 0.062 0.000 1.029 252 E CA -0.176 56.254 56.400 0.050 0.000 0.872 252 E CB 0.991 30.720 29.700 0.048 0.000 1.015 252 E HN 0.443 nan 8.360 nan 0.000 0.417 253 E N 3.284 123.524 120.200 0.068 0.000 2.199 253 E HA 0.351 4.701 4.350 -0.000 0.000 0.265 253 E C -1.487 175.169 176.600 0.093 0.000 0.882 253 E CA -1.062 55.389 56.400 0.084 0.000 0.759 253 E CB 1.594 31.348 29.700 0.090 0.000 1.148 253 E HN 0.460 nan 8.360 nan 0.000 0.412 254 V N 3.501 123.483 119.914 0.113 0.000 2.417 254 V HA 0.340 4.460 4.120 -0.000 0.000 0.291 254 V C -0.075 176.126 176.094 0.178 0.000 1.024 254 V CA -0.895 61.483 62.300 0.130 0.000 0.861 254 V CB 1.257 33.144 31.823 0.106 0.000 0.985 254 V HN 0.789 nan 8.190 nan 0.000 0.436 255 E N 3.864 124.145 120.200 0.135 0.000 2.227 255 E HA 0.504 4.854 4.350 -0.000 0.000 0.282 255 E C -0.587 176.096 176.600 0.138 0.000 1.015 255 E CA -0.536 55.907 56.400 0.072 0.000 0.823 255 E CB 0.855 30.610 29.700 0.092 0.000 1.081 255 E HN 0.712 nan 8.360 nan 0.000 0.396 256 F N 2.090 122.000 119.950 -0.067 0.000 2.733 256 F HA 0.406 4.933 4.527 -0.000 0.000 0.380 256 F C 0.327 176.216 175.800 0.148 0.000 1.324 256 F CA -0.699 57.265 58.000 -0.061 0.000 1.178 256 F CB -0.007 38.793 39.000 -0.334 0.000 1.093 256 F HN 0.222 nan 8.300 nan 0.000 0.512 257 S N -0.075 115.581 115.700 -0.073 0.000 2.453 257 S HA -0.075 4.394 4.470 -0.000 0.000 0.231 257 S C 0.893 175.646 174.600 0.255 0.000 1.005 257 S CA 0.941 59.124 58.200 -0.029 0.000 0.949 257 S CB -0.309 62.873 63.200 -0.028 0.000 0.774 257 S HN 0.730 nan 8.310 nan 0.000 0.510 258 E N 0.357 120.753 120.200 0.328 0.000 2.281 258 E HA 0.511 4.861 4.350 -0.000 0.000 0.257 258 E C 0.394 177.162 176.600 0.280 0.000 0.971 258 E CA -0.404 56.182 56.400 0.310 0.000 0.839 258 E CB 0.584 30.394 29.700 0.184 0.000 1.238 258 E HN 0.146 nan 8.360 nan 0.000 0.412 259 G N 0.517 109.400 108.800 0.139 0.000 2.182 259 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.248 259 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.248 259 G C -0.005 174.715 174.900 -0.301 0.000 1.042 259 G CA 0.375 45.401 45.100 -0.124 0.000 0.775 259 G HN 0.375 nan 8.290 nan 0.000 0.501 260 F N 0.069 120.036 119.950 0.028 0.000 2.717 260 F HA 0.109 4.636 4.527 -0.001 0.000 0.295 260 F C 2.592 178.415 175.800 0.038 0.000 1.117 260 F CA 0.876 58.903 58.000 0.046 0.000 1.361 260 F CB -0.203 38.860 39.000 0.105 0.000 1.112 260 F HN 0.203 nan 8.300 nan 0.000 0.594 261 T N 0.659 115.315 114.554 0.170 0.000 2.083 261 T HA -0.358 3.992 4.350 -0.000 0.000 0.175 261 T C 1.012 175.761 174.700 0.081 0.000 1.737 261 T CA 2.344 64.499 62.100 0.092 0.000 0.972 261 T CB -0.819 68.074 68.868 0.041 0.000 0.803 261 T HN 0.417 nan 8.240 nan 0.000 0.424 262 D N 1.122 121.552 120.400 0.048 0.000 2.593 262 D HA 0.253 4.893 4.640 -0.000 0.000 0.241 262 D C 1.461 177.789 176.300 0.046 0.000 1.257 262 D CA -0.199 53.822 54.000 0.036 0.000 0.828 262 D CB -0.702 40.101 40.800 0.005 0.000 1.049 262 D HN 0.397 nan 8.370 nan 0.000 0.490 263 L N -0.301 120.966 121.223 0.074 0.000 2.131 263 L HA -0.156 4.183 4.340 -0.000 0.000 0.210 263 L C 1.976 178.897 176.870 0.084 0.000 1.092 263 L CA 1.124 55.996 54.840 0.053 0.000 0.759 263 L CB -0.530 41.554 42.059 0.042 0.000 0.903 263 L HN 0.172 nan 8.230 nan 0.000 0.435 264 H N -0.433 118.655 119.070 0.031 0.000 2.352 264 H HA -0.164 4.392 4.556 -0.000 0.000 0.299 264 H C 2.379 177.722 175.328 0.024 0.000 1.097 264 H CA 2.123 58.176 56.048 0.008 0.000 1.311 264 H CB -0.324 29.356 29.762 -0.137 0.000 1.377 264 H HN 0.174 nan 8.280 nan 0.000 0.504 265 T N -0.086 114.504 114.554 0.059 0.000 2.684 265 T HA -0.219 4.131 4.350 -0.000 0.000 0.267 265 T C 1.927 176.668 174.700 0.069 0.000 1.036 265 T CA 1.727 63.825 62.100 -0.003 0.000 1.148 265 T CB -0.241 68.609 68.868 -0.030 0.000 0.863 265 T HN 0.363 nan 8.240 nan 0.000 0.436 266 E N 0.841 121.070 120.200 0.048 0.000 2.118 266 E HA -0.101 4.249 4.350 -0.000 0.000 0.195 266 E C 2.016 178.641 176.600 0.042 0.000 0.992 266 E CA 0.894 57.315 56.400 0.034 0.000 0.804 266 E CB -0.571 29.139 29.700 0.016 0.000 0.741 266 E HN 0.298 nan 8.360 nan 0.000 0.458 267 V N 0.015 119.974 119.914 0.074 0.000 2.427 267 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 267 V C 1.841 177.930 176.094 -0.009 0.000 1.051 267 V CA 1.872 64.207 62.300 0.059 0.000 1.048 267 V CB -0.661 31.209 31.823 0.080 0.000 0.666 267 V HN 0.353 nan 8.190 nan 0.000 0.456 268 Y N 0.058 120.301 120.300 -0.095 0.000 2.181 268 Y HA -0.202 4.348 4.550 -0.000 0.000 0.288 268 Y C 2.840 178.670 175.900 -0.117 0.000 1.146 268 Y CA 1.942 59.973 58.100 -0.114 0.000 1.164 268 Y CB -0.160 38.237 38.460 -0.106 0.000 0.982 268 Y HN 0.025 nan 8.280 nan 0.000 0.515 269 R N 0.791 121.336 120.500 0.074 0.000 2.083 269 R HA -0.207 4.132 4.340 -0.000 0.000 0.237 269 R C 2.025 178.282 176.300 -0.072 0.000 1.137 269 R CA 1.899 58.003 56.100 0.006 0.000 0.951 269 R CB -0.144 30.163 30.300 0.013 0.000 0.851 269 R HN 0.323 nan 8.270 nan 0.000 0.434 270 K N -0.926 119.402 120.400 -0.119 0.000 2.057 270 K HA -0.072 4.247 4.320 -0.000 0.000 0.206 270 K C 2.042 178.459 176.600 -0.305 0.000 1.050 270 K CA 1.869 58.031 56.287 -0.209 0.000 0.935 270 K CB -0.097 32.231 32.500 -0.285 0.000 0.715 270 K HN 0.205 nan 8.250 nan 0.000 0.439 271 T N 2.063 116.399 114.554 -0.362 0.000 2.746 271 T HA -0.074 4.275 4.350 -0.000 0.000 0.267 271 T C 1.811 176.270 174.700 -0.401 0.000 1.039 271 T CA 0.958 62.742 62.100 -0.526 0.000 1.142 271 T CB -0.126 68.412 68.868 -0.551 0.000 0.866 271 T HN 0.119 nan 8.240 nan 0.000 0.444 272 L N 0.630 121.706 121.223 -0.245 0.000 2.201 272 L HA 0.058 4.397 4.340 -0.000 0.000 0.212 272 L C 2.498 179.323 176.870 -0.075 0.000 1.105 272 L CA 0.729 55.503 54.840 -0.110 0.000 0.775 272 L CB -0.487 41.549 42.059 -0.038 0.000 0.913 272 L HN 0.212 nan 8.230 nan 0.000 0.440 273 A N -0.244 122.513 122.820 -0.106 0.000 2.327 273 A HA 0.362 4.682 4.320 -0.000 0.000 0.228 273 A C 1.656 179.184 177.584 -0.092 0.000 1.275 273 A CA 0.511 52.502 52.037 -0.077 0.000 0.875 273 A CB -0.614 18.345 19.000 -0.069 0.000 0.925 273 A HN 0.484 nan 8.150 nan 0.000 0.493 274 G N -0.102 108.620 108.800 -0.130 0.000 2.187 274 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.261 274 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.261 274 G C 0.037 174.849 174.900 -0.146 0.000 1.000 274 G CA 0.669 45.695 45.100 -0.123 0.000 0.718 274 G HN 0.704 nan 8.290 nan 0.000 0.519 275 E N 0.184 120.253 120.200 -0.219 0.000 2.830 275 E HA 0.469 4.819 4.350 -0.000 0.000 0.225 275 E C 1.130 177.462 176.600 -0.446 0.000 1.109 275 E CA 0.000 56.261 56.400 -0.232 0.000 1.392 275 E CB 0.664 30.257 29.700 -0.178 0.000 1.349 275 E HN 0.451 nan 8.360 nan 0.000 0.433 276 G N 0.215 108.720 108.800 -0.492 0.000 2.488 276 G HA2 0.406 4.366 3.960 -0.000 0.000 0.318 276 G HA3 0.406 4.366 3.960 -0.000 0.000 0.318 276 G C -0.648 174.002 174.900 -0.416 0.000 1.188 276 G CA -0.683 43.996 45.100 -0.701 0.000 0.944 276 G HN 0.098 nan 8.290 nan 0.000 0.495 277 F N 0.991 120.980 119.950 0.064 0.000 2.404 277 F HA 0.475 5.001 4.527 -0.001 0.000 0.359 277 F C 1.116 177.046 175.800 0.217 0.000 1.134 277 F CA -0.550 57.508 58.000 0.098 0.000 1.160 277 F CB 0.827 39.823 39.000 -0.007 0.000 1.186 277 F HN 0.517 nan 8.300 nan 0.000 0.526 278 G N 2.511 111.505 108.800 0.324 0.000 2.531 278 G HA2 0.382 4.342 3.960 -0.000 0.000 0.281 278 G HA3 0.382 4.342 3.960 -0.000 0.000 0.281 278 G C 0.906 175.859 174.900 0.089 0.000 1.382 278 G CA -0.776 44.419 45.100 0.158 0.000 1.045 278 G HN 0.623 nan 8.290 nan 0.000 0.533 279 L N -0.393 120.839 121.223 0.014 0.000 2.079 279 L HA -0.093 4.246 4.340 -0.000 0.000 0.210 279 L C 2.426 179.318 176.870 0.037 0.000 1.081 279 L CA 1.164 56.016 54.840 0.020 0.000 0.752 279 L CB -0.230 41.827 42.059 -0.003 0.000 0.896 279 L HN 0.388 nan 8.230 nan 0.000 0.433 280 D N -0.056 120.372 120.400 0.045 0.000 2.117 280 D HA -0.179 4.461 4.640 -0.000 0.000 0.197 280 D C 2.116 178.457 176.300 0.068 0.000 0.987 280 D CA 1.141 55.172 54.000 0.052 0.000 0.829 280 D CB -0.039 40.795 40.800 0.058 0.000 0.961 280 D HN 0.305 nan 8.370 nan 0.000 0.460 281 E N 0.320 120.579 120.200 0.098 0.000 2.204 281 E HA -0.005 4.345 4.350 -0.000 0.000 0.194 281 E C 1.812 178.447 176.600 0.057 0.000 0.989 281 E CA 0.985 57.451 56.400 0.111 0.000 0.824 281 E CB -0.079 29.736 29.700 0.191 0.000 0.756 281 E HN 0.236 nan 8.360 nan 0.000 0.477 282 A N 0.222 123.070 122.820 0.047 0.000 2.147 282 A HA 0.356 4.676 4.320 -0.000 0.000 0.211 282 A C 2.173 179.752 177.584 -0.007 0.000 1.160 282 A CA 0.737 52.779 52.037 0.009 0.000 0.781 282 A CB -0.160 18.855 19.000 0.024 0.000 0.842 282 A HN 0.235 nan 8.150 nan 0.000 0.475 283 A N 0.455 123.279 122.820 0.006 0.000 1.940 283 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 283 A C 1.932 179.500 177.584 -0.028 0.000 1.176 283 A CA 2.149 54.182 52.037 -0.007 0.000 0.631 283 A CB -0.337 18.667 19.000 0.006 0.000 0.814 283 A HN 0.526 nan 8.150 nan 0.000 0.446 284 E N 0.246 120.434 120.200 -0.020 0.000 2.072 284 E HA 0.048 4.398 4.350 -0.000 0.000 0.190 284 E C 1.964 178.519 176.600 -0.074 0.000 0.982 284 E CA 1.488 57.870 56.400 -0.031 0.000 0.803 284 E CB -0.517 29.183 29.700 -0.000 0.000 0.755 284 E HN 0.411 nan 8.360 nan 0.000 0.453 285 A N 0.703 123.480 122.820 -0.072 0.000 1.902 285 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 285 A C 2.361 179.839 177.584 -0.177 0.000 1.181 285 A CA 1.492 53.459 52.037 -0.116 0.000 0.623 285 A CB -0.766 18.180 19.000 -0.089 0.000 0.818 285 A HN 0.363 nan 8.150 nan 0.000 0.443 286 I N -0.928 119.560 120.570 -0.136 0.000 2.163 286 I HA -0.297 3.873 4.170 -0.000 0.000 0.243 286 I C 2.735 178.750 176.117 -0.170 0.000 1.085 286 I CA 1.871 63.078 61.300 -0.155 0.000 1.347 286 I CB -0.280 37.659 38.000 -0.102 0.000 1.044 286 I HN 0.378 nan 8.210 nan 0.000 0.408 287 R N 0.650 121.075 120.500 -0.126 0.000 2.081 287 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 287 R C 2.296 178.490 176.300 -0.177 0.000 1.131 287 R CA 1.685 57.719 56.100 -0.110 0.000 0.960 287 R CB -0.197 30.062 30.300 -0.068 0.000 0.856 287 R HN 0.170 nan 8.270 nan 0.000 0.436 288 V N 1.167 120.932 119.914 -0.248 0.000 2.255 288 V HA -0.265 3.854 4.120 -0.000 0.000 0.247 288 V C 2.545 178.321 176.094 -0.530 0.000 1.051 288 V CA 2.042 64.103 62.300 -0.397 0.000 1.018 288 V CB -0.904 30.602 31.823 -0.528 0.000 0.641 288 V HN 0.561 nan 8.190 nan 0.000 0.445 289 A N -0.027 122.459 122.820 -0.556 0.000 1.908 289 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 289 A C 2.423 179.787 177.584 -0.366 0.000 1.181 289 A CA 2.233 53.957 52.037 -0.521 0.000 0.627 289 A CB -0.842 17.922 19.000 -0.395 0.000 0.818 289 A HN 0.604 nan 8.150 nan 0.000 0.445 290 A N -0.460 122.174 122.820 -0.311 0.000 1.933 290 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 290 A C 2.180 179.694 177.584 -0.117 0.000 1.175 290 A CA 1.487 53.380 52.037 -0.241 0.000 0.628 290 A CB -0.546 18.379 19.000 -0.125 0.000 0.814 290 A HN 0.479 nan 8.150 nan 0.000 0.444 291 L N -0.829 120.312 121.223 -0.137 0.000 2.056 291 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 291 L C 2.426 179.236 176.870 -0.101 0.000 1.078 291 L CA 0.989 55.775 54.840 -0.091 0.000 0.749 291 L CB -0.423 41.571 42.059 -0.109 0.000 0.901 291 L HN 0.362 nan 8.230 nan 0.000 0.433 292 L N -0.799 120.313 121.223 -0.185 0.000 2.265 292 L HA -0.200 4.140 4.340 -0.000 0.000 0.215 292 L C 2.716 179.549 176.870 -0.061 0.000 1.117 292 L CA 0.863 55.628 54.840 -0.126 0.000 0.782 292 L CB -0.420 41.501 42.059 -0.231 0.000 0.914 292 L HN 0.217 nan 8.230 nan 0.000 0.441 293 R N -0.429 120.019 120.500 -0.087 0.000 2.062 293 R HA -0.111 4.228 4.340 -0.000 0.000 0.229 293 R C 2.148 178.459 176.300 0.018 0.000 1.128 293 R CA 1.953 58.026 56.100 -0.044 0.000 0.960 293 R CB -0.094 30.151 30.300 -0.092 0.000 0.855 293 R HN 0.387 nan 8.270 nan 0.000 0.432 294 T N -0.322 114.254 114.554 0.036 0.000 3.051 294 T HA 0.088 4.438 4.350 -0.000 0.000 0.255 294 T C 0.672 175.395 174.700 0.037 0.000 1.085 294 T CA -0.301 61.831 62.100 0.054 0.000 1.109 294 T CB 0.042 68.954 68.868 0.074 0.000 0.921 294 T HN -0.040 nan 8.240 nan 0.000 0.488 295 L N 3.662 124.900 121.223 0.026 0.000 2.601 295 L HA 0.205 4.544 4.340 -0.000 0.000 0.277 295 L C -2.166 174.726 176.870 0.037 0.000 1.219 295 L CA -1.399 53.458 54.840 0.027 0.000 0.915 295 L CB -0.135 41.934 42.059 0.017 0.000 1.160 295 L HN 0.016 nan 8.230 nan 0.000 0.494 296 P HA 0.104 nan 4.420 nan 0.000 0.271 296 P C -0.430 176.902 177.300 0.053 0.000 1.216 296 P CA -0.370 62.757 63.100 0.043 0.000 0.776 296 P CB 0.456 32.181 31.700 0.042 0.000 0.881 297 L N 1.730 122.985 121.223 0.054 0.000 2.483 297 L HA 0.167 4.506 4.340 -0.000 0.000 0.276 297 L C 0.872 177.790 176.870 0.080 0.000 1.213 297 L CA 0.714 55.595 54.840 0.067 0.000 0.843 297 L CB 0.180 42.274 42.059 0.058 0.000 1.107 297 L HN 0.568 nan 8.230 nan 0.000 0.487 298 S N 1.418 117.189 115.700 0.118 0.000 2.595 298 S HA 0.438 4.908 4.470 -0.000 0.000 0.281 298 S C -0.879 173.778 174.600 0.095 0.000 1.117 298 S CA -1.030 57.236 58.200 0.110 0.000 0.873 298 S CB 2.020 65.299 63.200 0.131 0.000 1.108 298 S HN 0.473 nan 8.310 nan 0.000 0.477 299 Q N 1.983 121.799 119.800 0.027 0.000 2.288 299 Q HA 0.489 4.829 4.340 -0.000 0.000 0.258 299 Q C -2.461 173.450 176.000 -0.148 0.000 0.957 299 Q CA -1.547 54.227 55.803 -0.048 0.000 0.919 299 Q CB 0.683 29.400 28.738 -0.035 0.000 1.185 299 Q HN 0.538 nan 8.270 nan 0.000 0.408 300 P HA 0.141 nan 4.420 nan 0.000 0.292 300 P C -0.950 176.192 177.300 -0.264 0.000 1.287 300 P CA -0.472 62.320 63.100 -0.512 0.000 0.800 300 P CB 1.240 32.340 31.700 -1.000 0.000 0.945 301 S N 3.664 119.249 115.700 -0.191 0.000 2.559 301 S HA 0.045 4.514 4.470 -0.000 0.000 0.282 301 S C -1.595 172.915 174.600 -0.151 0.000 1.336 301 S CA -0.487 57.628 58.200 -0.141 0.000 1.037 301 S CB -0.474 62.649 63.200 -0.128 0.000 0.853 301 S HN 0.314 nan 8.310 nan 0.000 0.523 302 P HA 0.059 nan 4.420 nan 0.000 0.229 302 P C 0.527 177.779 177.300 -0.079 0.000 1.160 302 P CA 0.705 63.752 63.100 -0.088 0.000 0.777 302 P CB -0.067 31.597 31.700 -0.060 0.000 0.814 303 E N -0.812 119.333 120.200 -0.092 0.000 2.358 303 E HA -0.053 4.297 4.350 -0.000 0.000 0.195 303 E C 1.149 177.684 176.600 -0.108 0.000 1.010 303 E CA 0.655 57.008 56.400 -0.080 0.000 0.856 303 E CB -0.726 28.928 29.700 -0.075 0.000 0.795 303 E HN 0.200 nan 8.360 nan 0.000 0.504 304 N N 0.622 119.213 118.700 -0.181 0.000 2.236 304 N HA 0.019 4.759 4.740 -0.000 0.000 0.196 304 N C -0.253 175.295 175.510 0.064 0.000 1.114 304 N CA 0.046 52.949 53.050 -0.245 0.000 0.859 304 N CB 0.351 38.556 38.487 -0.470 0.000 0.982 304 N HN 0.101 nan 8.380 nan 0.000 0.493 305 R N 0.908 121.408 120.500 -0.000 0.000 2.207 305 R HA 0.130 4.470 4.340 -0.000 0.000 0.334 305 R C -0.348 176.015 176.300 0.105 0.000 1.013 305 R CA -0.458 55.663 56.100 0.035 0.000 0.858 305 R CB 0.337 30.593 30.300 -0.073 0.000 1.094 305 R HN 0.113 nan 8.270 nan 0.000 0.457 306 H N 5.511 124.633 119.070 0.088 0.000 3.038 306 H HA 0.012 4.568 4.556 -0.000 0.000 0.338 306 H C -1.693 173.645 175.328 0.017 0.000 1.041 306 H CA -0.839 55.230 56.048 0.036 0.000 1.394 306 H CB 1.499 31.277 29.762 0.028 0.000 1.357 306 H HN 0.534 nan 8.280 nan 0.000 0.600 307 P HA -0.120 nan 4.420 nan 0.000 0.220 307 P C 1.006 178.467 177.300 0.270 0.000 1.148 307 P CA 0.928 64.011 63.100 -0.028 0.000 0.803 307 P CB 0.037 31.664 31.700 -0.122 0.000 0.782 308 F N -1.803 118.205 119.950 0.096 0.000 2.748 308 F HA 0.038 4.565 4.527 -0.000 0.000 0.299 308 F C 1.852 177.539 175.800 -0.188 0.000 1.154 308 F CA -0.026 57.822 58.000 -0.253 0.000 1.446 308 F CB -1.198 37.161 39.000 -1.067 0.000 1.112 308 F HN -0.121 nan 8.300 nan 0.000 0.584 309 L N -1.007 120.322 121.223 0.178 0.000 2.127 309 L HA 0.337 4.677 4.340 -0.000 0.000 0.203 309 L C 1.316 178.248 176.870 0.105 0.000 1.080 309 L CA 1.165 56.098 54.840 0.154 0.000 0.768 309 L CB -0.784 41.374 42.059 0.165 0.000 0.924 309 L HN 0.162 nan 8.230 nan 0.000 0.444 310 G N 0.000 108.850 108.800 0.084 0.000 5.446 310 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 310 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 310 G CA 0.000 45.128 45.100 0.046 0.000 0.502 310 G HN 0.000 nan 8.290 nan 0.000 0.925