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 2z3t_1_A DATA FIRST_RESID 5 DATA SEQUENCE TLPRFDLMGW DKKDIADPYP VYRRYREAAP VHRTASGPGK PDTYYVFTYD DATA SEQUENCE DVVRVLSNRR LGRNARVAXX XXXXXXXXXX XXXRALRTVV ENWLVFLDPP DATA SEQUENCE HHTELRSLLT TEFSPSIVTG LRPRIAELAS ALLDRLRAQR RPDLVEGFAA DATA SEQUENCE PLPILVISAL LGIPEEDHTW LRANAVALQE ASTTRAXXXR GYARAEAASQ DATA SEQUENCE EFTRYFRREV DRXXXXXXXD LLTLLVRARD TGSPLSVDGI VGTCVHLLTA DATA SEQUENCE GHETTTNFLA KAVLTLRAHR DVLDELRTTP ESTPAAVEEL MRYDPPVQAV DATA SEQUENCE TRWAYEDIRL GDHDIPRGSR VVALLGSANR DPARFPDPDV LDVHRAAERQ DATA SEQUENCE VGFGLGIHYC LGATLARAEA EIGLRALLDG IPALGRGAHE VEYADDMVFH DATA SEQUENCE GPTRLLLDLP 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.633 174.700 -0.111 0.000 1.109 5 T CA 0.000 62.060 62.100 -0.066 0.000 1.349 5 T CB 0.000 68.845 68.868 -0.039 0.000 0.612 6 L N 3.519 124.660 121.223 -0.137 0.000 2.388 6 L HA 0.650 4.990 4.340 0.001 0.000 0.264 6 L C -1.795 175.030 176.870 -0.075 0.000 0.998 6 L CA -1.921 52.791 54.840 -0.213 0.000 0.817 6 L CB 2.313 44.029 42.059 -0.571 0.000 1.338 6 L HN 0.559 nan 8.230 nan 0.000 0.414 7 P HA 0.179 nan 4.420 nan 0.000 0.273 7 P C -0.838 176.542 177.300 0.133 0.000 1.250 7 P CA -0.545 62.574 63.100 0.031 0.000 0.793 7 P CB 0.599 32.286 31.700 -0.021 0.000 1.011 8 R N 0.222 120.783 120.500 0.101 0.000 2.570 8 R HA 0.150 4.491 4.340 0.001 0.000 0.277 8 R C 0.187 176.557 176.300 0.116 0.000 1.039 8 R CA -0.043 56.151 56.100 0.157 0.000 1.065 8 R CB -0.135 30.235 30.300 0.117 0.000 0.964 8 R HN 0.436 nan 8.270 nan 0.000 0.428 9 F N 2.327 122.278 119.950 0.002 0.000 2.389 9 F HA 0.172 4.699 4.527 0.001 0.000 0.337 9 F C 0.209 175.786 175.800 -0.372 0.000 1.112 9 F CA 0.364 58.172 58.000 -0.320 0.000 1.192 9 F CB 0.861 39.525 39.000 -0.560 0.000 1.185 9 F HN 0.437 nan 8.300 nan 0.000 0.552 10 D N 4.653 124.516 120.400 -0.895 0.000 2.734 10 D HA 0.095 4.735 4.640 0.001 0.000 0.224 10 D C -0.344 175.761 176.300 -0.325 0.000 1.222 10 D CA -0.393 53.370 54.000 -0.395 0.000 0.761 10 D CB 1.242 41.995 40.800 -0.079 0.000 1.569 10 D HN 0.617 nan 8.370 nan 0.000 0.477 11 L N 1.343 122.541 121.223 -0.042 0.000 2.554 11 L HA 0.127 4.467 4.340 0.001 0.000 0.226 11 L C 0.823 177.703 176.870 0.017 0.000 1.137 11 L CA 0.487 55.318 54.840 -0.015 0.000 0.863 11 L CB -0.122 41.915 42.059 -0.036 0.000 0.985 11 L HN 0.250 nan 8.230 nan 0.000 0.451 12 M N -0.428 119.235 119.600 0.104 0.000 2.367 12 M HA 0.347 4.827 4.480 0.001 0.000 0.339 12 M C 1.097 177.488 176.300 0.152 0.000 1.177 12 M CA -0.210 55.154 55.300 0.106 0.000 1.068 12 M CB 0.535 33.182 32.600 0.079 0.000 1.602 12 M HN 0.119 nan 8.290 nan 0.000 0.457 13 G N 1.681 110.558 108.800 0.129 0.000 2.272 13 G HA2 -0.213 3.748 3.960 0.001 0.000 0.280 13 G HA3 -0.213 3.748 3.960 0.001 0.000 0.280 13 G C -0.925 174.042 174.900 0.112 0.000 1.067 13 G CA -0.254 44.901 45.100 0.092 0.000 0.902 13 G HN 0.691 nan 8.290 nan 0.000 0.500 14 W N 0.435 121.668 121.300 -0.112 0.000 2.316 14 W HA 0.501 5.162 4.660 0.001 0.000 0.321 14 W C 0.638 177.099 176.519 -0.097 0.000 1.203 14 W CA -0.784 56.480 57.345 -0.135 0.000 1.214 14 W CB 0.801 30.173 29.460 -0.147 0.000 1.169 14 W HN 0.252 nan 8.180 nan 0.000 0.561 15 D N 2.874 123.288 120.400 0.023 0.000 2.425 15 D HA -0.081 4.560 4.640 0.001 0.000 0.247 15 D C 1.271 177.610 176.300 0.065 0.000 1.147 15 D CA 0.220 54.222 54.000 0.003 0.000 0.879 15 D CB 1.217 41.972 40.800 -0.076 0.000 1.179 15 D HN 0.287 nan 8.370 nan 0.000 0.456 16 K N 4.267 124.694 120.400 0.045 0.000 2.160 16 K HA -0.238 4.082 4.320 0.001 0.000 0.206 16 K C 1.833 178.439 176.600 0.011 0.000 1.047 16 K CA 1.845 58.156 56.287 0.040 0.000 0.930 16 K CB -0.135 32.383 32.500 0.031 0.000 0.720 16 K HN 0.487 nan 8.250 nan 0.000 0.450 17 K N -0.250 120.149 120.400 -0.001 0.000 2.155 17 K HA -0.093 4.228 4.320 0.001 0.000 0.203 17 K C 1.033 177.619 176.600 -0.023 0.000 1.052 17 K CA 1.621 57.896 56.287 -0.021 0.000 0.948 17 K CB 0.028 32.513 32.500 -0.024 0.000 0.728 17 K HN 0.131 nan 8.250 nan 0.000 0.448 18 D N 0.726 121.134 120.400 0.014 0.000 2.277 18 D HA -0.036 4.605 4.640 0.001 0.000 0.208 18 D C 1.871 178.291 176.300 0.201 0.000 0.962 18 D CA 0.711 54.752 54.000 0.068 0.000 0.865 18 D CB 0.147 40.924 40.800 -0.039 0.000 0.939 18 D HN 0.310 nan 8.370 nan 0.000 0.510 19 I N 1.336 122.006 120.570 0.166 0.000 2.315 19 I HA -0.218 3.952 4.170 0.001 0.000 0.248 19 I C 2.515 178.529 176.117 -0.171 0.000 1.117 19 I CA 0.722 62.056 61.300 0.057 0.000 1.404 19 I CB -0.171 37.844 38.000 0.026 0.000 1.071 19 I HN -0.091 nan 8.210 nan 0.000 0.419 20 A N -0.325 122.296 122.820 -0.331 0.000 1.933 20 A HA -0.213 4.108 4.320 0.001 0.000 0.218 20 A C 0.977 178.366 177.584 -0.325 0.000 1.175 20 A CA 1.742 53.395 52.037 -0.641 0.000 0.628 20 A CB -0.227 18.570 19.000 -0.337 0.000 0.814 20 A HN 0.430 nan 8.150 nan 0.000 0.444 21 D N -2.297 118.024 120.400 -0.132 0.000 2.364 21 D HA 0.275 4.916 4.640 0.001 0.000 0.251 21 D C -2.115 174.129 176.300 -0.094 0.000 1.282 21 D CA -1.538 52.435 54.000 -0.045 0.000 0.927 21 D CB 1.449 42.261 40.800 0.020 0.000 1.267 21 D HN 0.045 nan 8.370 nan 0.000 0.531 22 P HA -0.087 nan 4.420 nan 0.000 0.227 22 P C 1.025 177.866 177.300 -0.765 0.000 1.161 22 P CA 0.391 63.188 63.100 -0.506 0.000 0.788 22 P CB 0.279 31.443 31.700 -0.894 0.000 0.822 23 Y N 1.156 121.346 120.300 -0.184 0.000 2.165 23 Y HA -0.096 4.455 4.550 0.001 0.000 0.286 23 Y C -0.201 175.725 175.900 0.044 0.000 1.155 23 Y CA 1.747 59.855 58.100 0.013 0.000 1.164 23 Y CB -2.623 35.847 38.460 0.018 0.000 0.978 23 Y HN 0.188 nan 8.280 nan 0.000 0.513 24 P HA -0.110 nan 4.420 nan 0.000 0.221 24 P C 1.688 179.027 177.300 0.065 0.000 1.150 24 P CA 1.196 64.348 63.100 0.087 0.000 0.800 24 P CB 0.094 31.823 31.700 0.048 0.000 0.787 25 V N -1.449 118.458 119.914 -0.011 0.000 2.323 25 V HA -0.247 3.873 4.120 0.001 0.000 0.244 25 V C 2.065 178.317 176.094 0.264 0.000 1.041 25 V CA 1.754 64.075 62.300 0.035 0.000 1.025 25 V CB -1.420 30.318 31.823 -0.142 0.000 0.656 25 V HN 0.025 nan 8.190 nan 0.000 0.451 26 Y N 0.600 121.082 120.300 0.304 0.000 2.165 26 Y HA -0.200 4.351 4.550 0.001 0.000 0.286 26 Y C 2.666 178.724 175.900 0.263 0.000 1.155 26 Y CA 1.598 59.912 58.100 0.356 0.000 1.164 26 Y CB -0.859 37.778 38.460 0.296 0.000 0.978 26 Y HN 0.124 nan 8.280 nan 0.000 0.513 27 R N 1.071 121.787 120.500 0.360 0.000 2.083 27 R HA -0.218 4.123 4.340 0.001 0.000 0.237 27 R C 2.430 178.810 176.300 0.134 0.000 1.137 27 R CA 2.204 58.440 56.100 0.227 0.000 0.951 27 R CB -0.151 30.255 30.300 0.177 0.000 0.851 27 R HN 0.466 nan 8.270 nan 0.000 0.434 28 R N -1.434 119.126 120.500 0.100 0.000 2.096 28 R HA -0.156 4.184 4.340 0.001 0.000 0.235 28 R C 1.940 178.170 176.300 -0.118 0.000 1.127 28 R CA 1.623 57.711 56.100 -0.019 0.000 0.968 28 R CB -0.853 29.400 30.300 -0.078 0.000 0.861 28 R HN 0.279 nan 8.270 nan 0.000 0.440 29 Y N 1.242 121.426 120.300 -0.193 0.000 2.220 29 Y HA -0.017 4.533 4.550 0.001 0.000 0.291 29 Y C 2.818 178.506 175.900 -0.353 0.000 1.129 29 Y CA 1.312 59.116 58.100 -0.494 0.000 1.161 29 Y CB -0.194 37.593 38.460 -1.121 0.000 0.997 29 Y HN -0.012 nan 8.280 nan 0.000 0.522 30 R N 0.650 121.087 120.500 -0.105 0.000 2.096 30 R HA -0.174 4.167 4.340 0.001 0.000 0.235 30 R C 1.784 178.109 176.300 0.042 0.000 1.127 30 R CA 1.799 57.911 56.100 0.020 0.000 0.968 30 R CB -0.101 30.306 30.300 0.178 0.000 0.861 30 R HN 0.443 nan 8.270 nan 0.000 0.440 31 E N -0.424 119.795 120.200 0.032 0.000 2.152 31 E HA -0.119 4.231 4.350 0.001 0.000 0.192 31 E C 1.857 178.458 176.600 0.002 0.000 0.983 31 E CA 0.847 57.260 56.400 0.022 0.000 0.818 31 E CB 0.022 29.733 29.700 0.017 0.000 0.758 31 E HN 0.411 nan 8.360 nan 0.000 0.467 32 A N 1.385 124.199 122.820 -0.009 0.000 1.873 32 A HA 0.233 4.554 4.320 0.001 0.000 0.215 32 A C 1.136 178.714 177.584 -0.011 0.000 1.186 32 A CA 1.302 53.336 52.037 -0.005 0.000 0.616 32 A CB 0.095 19.092 19.000 -0.006 0.000 0.823 32 A HN 0.235 nan 8.150 nan 0.000 0.442 33 A N -2.442 120.363 122.820 -0.026 0.000 2.582 33 A HA 0.570 4.891 4.320 0.001 0.000 0.297 33 A C -2.356 175.143 177.584 -0.141 0.000 1.059 33 A CA -0.368 51.578 52.037 -0.153 0.000 0.705 33 A CB 0.390 19.186 19.000 -0.342 0.000 1.279 33 A HN -0.037 nan 8.150 nan 0.000 0.404 34 P HA -0.026 nan 4.420 nan 0.000 0.216 34 P C 0.396 177.759 177.300 0.105 0.000 1.150 34 P CA 1.340 64.466 63.100 0.043 0.000 0.837 34 P CB 0.135 31.850 31.700 0.025 0.000 0.786 35 V N 0.257 120.125 119.914 -0.078 0.000 2.735 35 V HA 0.373 4.494 4.120 0.001 0.000 0.310 35 V C -0.311 175.620 176.094 -0.273 0.000 1.061 35 V CA -0.758 61.489 62.300 -0.088 0.000 0.913 35 V CB 2.217 33.847 31.823 -0.322 0.000 1.005 35 V HN 0.125 nan 8.190 nan 0.000 0.428 36 H N 3.478 122.654 119.070 0.176 0.000 2.589 36 H HA 0.460 5.016 4.556 0.001 0.000 0.351 36 H C -0.319 175.190 175.328 0.302 0.000 1.074 36 H CA -0.675 55.541 56.048 0.279 0.000 1.203 36 H CB 2.248 32.235 29.762 0.375 0.000 1.558 36 H HN 0.731 nan 8.280 nan 0.000 0.522 37 R N 1.520 122.273 120.500 0.421 0.000 2.297 37 R HA 0.422 4.763 4.340 0.001 0.000 0.308 37 R C -1.026 175.358 176.300 0.141 0.000 1.029 37 R CA -0.489 55.670 56.100 0.099 0.000 0.929 37 R CB 0.822 31.195 30.300 0.121 0.000 1.046 37 R HN 0.304 nan 8.270 nan 0.000 0.461 38 T N 3.086 117.667 114.554 0.046 0.000 2.934 38 T HA 0.415 4.766 4.350 0.001 0.000 0.328 38 T C -0.167 174.550 174.700 0.028 0.000 1.068 38 T CA -0.428 61.767 62.100 0.159 0.000 1.018 38 T CB 1.149 70.255 68.868 0.398 0.000 1.009 38 T HN 0.808 nan 8.240 nan 0.000 0.471 39 A N 3.093 125.928 122.820 0.026 0.000 2.466 39 A HA 0.555 4.875 4.320 0.001 0.000 0.238 39 A C 1.255 178.863 177.584 0.040 0.000 1.074 39 A CA -0.115 51.931 52.037 0.015 0.000 0.774 39 A CB 0.170 19.188 19.000 0.030 0.000 1.015 39 A HN 0.846 nan 8.150 nan 0.000 0.498 40 S N 1.936 117.662 115.700 0.043 0.000 3.530 40 S HA 0.501 4.972 4.470 0.001 0.000 0.180 40 S C 1.622 176.253 174.600 0.052 0.000 0.889 40 S CA 0.312 58.547 58.200 0.057 0.000 1.478 40 S CB -0.914 62.329 63.200 0.071 0.000 0.612 40 S HN 1.198 nan 8.310 nan 0.000 0.615 41 G N 2.843 111.675 108.800 0.053 0.000 2.707 41 G HA2 0.258 4.219 3.960 0.001 0.000 0.204 41 G HA3 0.258 4.219 3.960 0.001 0.000 0.204 41 G C -1.491 173.433 174.900 0.039 0.000 1.435 41 G CA 0.338 45.465 45.100 0.045 0.000 0.890 41 G HN 0.724 nan 8.290 nan 0.000 0.552 42 P HA 0.149 nan 4.420 nan 0.000 0.271 42 P C 0.591 177.916 177.300 0.041 0.000 1.197 42 P CA 1.444 64.569 63.100 0.041 0.000 0.777 42 P CB 0.425 32.146 31.700 0.036 0.000 0.827 43 G N -0.659 108.169 108.800 0.045 0.000 2.428 43 G HA2 -0.170 3.791 3.960 0.001 0.000 0.199 43 G HA3 -0.170 3.791 3.960 0.001 0.000 0.199 43 G C 0.236 175.171 174.900 0.058 0.000 1.005 43 G CA 0.247 45.373 45.100 0.044 0.000 0.671 43 G HN 0.717 nan 8.290 nan 0.000 0.485 44 K N -0.166 120.274 120.400 0.067 0.000 2.104 44 K HA -0.172 4.148 4.320 0.001 0.000 0.393 44 K C -2.209 174.456 176.600 0.108 0.000 1.666 44 K CA 1.409 57.750 56.287 0.089 0.000 0.850 44 K CB -2.133 30.425 32.500 0.098 0.000 1.151 44 K HN 0.595 nan 8.250 nan 0.000 0.823 45 P HA 0.199 nan 4.420 nan 0.000 0.282 45 P C -0.520 176.878 177.300 0.164 0.000 1.249 45 P CA -0.143 63.080 63.100 0.205 0.000 0.806 45 P CB 0.624 32.534 31.700 0.349 0.000 0.984 46 D N 0.737 121.216 120.400 0.132 0.000 2.313 46 D HA 0.223 4.863 4.640 0.001 0.000 0.247 46 D C -0.276 175.979 176.300 -0.076 0.000 1.094 46 D CA 0.486 54.493 54.000 0.012 0.000 0.925 46 D CB 1.047 41.842 40.800 -0.008 0.000 1.188 46 D HN 0.221 nan 8.370 nan 0.000 0.430 47 T N 2.003 116.403 114.554 -0.257 0.000 2.856 47 T HA 0.400 4.751 4.350 0.001 0.000 0.283 47 T C -0.898 173.429 174.700 -0.621 0.000 1.008 47 T CA -0.398 61.476 62.100 -0.378 0.000 0.997 47 T CB 0.622 69.260 68.868 -0.383 0.000 0.992 47 T HN 0.141 nan 8.240 nan 0.000 0.454 48 Y N 1.514 121.597 120.300 -0.361 0.000 2.331 48 Y HA 0.477 5.027 4.550 0.001 0.000 0.334 48 Y C -0.733 174.910 175.900 -0.429 0.000 0.960 48 Y CA -1.106 56.845 58.100 -0.249 0.000 1.130 48 Y CB 1.030 39.413 38.460 -0.128 0.000 1.164 48 Y HN 0.572 nan 8.280 nan 0.000 0.458 49 Y N 2.181 122.518 120.300 0.062 0.000 2.326 49 Y HA 0.517 5.068 4.550 0.001 0.000 0.337 49 Y C -0.235 175.564 175.900 -0.168 0.000 1.023 49 Y CA -1.134 56.873 58.100 -0.156 0.000 1.143 49 Y CB 1.116 39.410 38.460 -0.275 0.000 1.183 49 Y HN 0.250 nan 8.280 nan 0.000 0.485 50 V N 5.258 125.033 119.914 -0.230 0.000 2.347 50 V HA 0.152 4.272 4.120 0.001 0.000 0.280 50 V C -0.183 175.725 176.094 -0.309 0.000 1.021 50 V CA -0.436 61.782 62.300 -0.137 0.000 0.847 50 V CB 0.424 32.170 31.823 -0.129 0.000 0.990 50 V HN 0.719 nan 8.190 nan 0.000 0.444 51 F N 1.211 121.126 119.950 -0.058 0.000 2.746 51 F HA 0.188 4.716 4.527 0.001 0.000 0.297 51 F C 1.517 177.309 175.800 -0.014 0.000 1.113 51 F CA 0.156 58.119 58.000 -0.061 0.000 1.367 51 F CB 0.220 39.224 39.000 0.006 0.000 1.111 51 F HN 0.454 nan 8.300 nan 0.000 0.590 52 T N -0.791 113.861 114.554 0.164 0.000 2.882 52 T HA 0.086 4.437 4.350 0.001 0.000 0.287 52 T C 0.881 175.640 174.700 0.098 0.000 0.992 52 T CA -0.285 61.898 62.100 0.138 0.000 1.076 52 T CB 0.701 69.637 68.868 0.114 0.000 0.961 52 T HN 0.254 nan 8.240 nan 0.000 0.490 53 Y N 3.513 123.839 120.300 0.043 0.000 2.097 53 Y HA -0.193 4.358 4.550 0.001 0.000 0.282 53 Y C 2.047 177.947 175.900 -0.001 0.000 1.152 53 Y CA 2.216 60.334 58.100 0.030 0.000 1.136 53 Y CB -0.076 38.395 38.460 0.019 0.000 0.975 53 Y HN 0.708 nan 8.280 nan 0.000 0.498 54 D N 0.040 120.545 120.400 0.175 0.000 2.117 54 D HA -0.182 4.458 4.640 0.001 0.000 0.197 54 D C 1.742 178.018 176.300 -0.039 0.000 0.987 54 D CA 1.682 55.725 54.000 0.073 0.000 0.829 54 D CB -0.407 40.451 40.800 0.095 0.000 0.961 54 D HN 0.475 nan 8.370 nan 0.000 0.460 55 D N 0.046 120.429 120.400 -0.028 0.000 2.178 55 D HA -0.070 4.571 4.640 0.001 0.000 0.202 55 D C 2.216 178.454 176.300 -0.103 0.000 0.974 55 D CA 0.242 54.210 54.000 -0.054 0.000 0.841 55 D CB 0.117 40.898 40.800 -0.031 0.000 0.953 55 D HN 0.074 nan 8.370 nan 0.000 0.478 56 V N 0.685 120.512 119.914 -0.144 0.000 2.427 56 V HA -0.166 3.954 4.120 0.001 0.000 0.248 56 V C 2.601 178.569 176.094 -0.209 0.000 1.051 56 V CA 0.841 63.027 62.300 -0.189 0.000 1.048 56 V CB -0.180 31.507 31.823 -0.228 0.000 0.666 56 V HN 0.051 nan 8.190 nan 0.000 0.456 57 V N -0.240 119.516 119.914 -0.263 0.000 2.427 57 V HA -0.217 3.904 4.120 0.001 0.000 0.248 57 V C 2.552 178.573 176.094 -0.121 0.000 1.051 57 V CA 1.869 64.039 62.300 -0.217 0.000 1.048 57 V CB -0.709 30.973 31.823 -0.235 0.000 0.666 57 V HN 0.457 nan 8.190 nan 0.000 0.456 58 R N -0.528 119.910 120.500 -0.102 0.000 2.075 58 R HA -0.109 4.231 4.340 0.001 0.000 0.232 58 R C 2.257 178.509 176.300 -0.081 0.000 1.126 58 R CA 1.350 57.405 56.100 -0.074 0.000 0.963 58 R CB -0.552 29.711 30.300 -0.062 0.000 0.858 58 R HN 0.369 nan 8.270 nan 0.000 0.435 59 V N 0.950 120.805 119.914 -0.098 0.000 2.261 59 V HA -0.229 3.891 4.120 0.001 0.000 0.246 59 V C 1.968 178.008 176.094 -0.091 0.000 1.047 59 V CA 1.553 63.792 62.300 -0.103 0.000 1.015 59 V CB -0.357 31.393 31.823 -0.121 0.000 0.642 59 V HN 0.209 nan 8.190 nan 0.000 0.446 60 L N 0.877 122.047 121.223 -0.089 0.000 2.362 60 L HA -0.064 4.277 4.340 0.001 0.000 0.219 60 L C 2.323 179.163 176.870 -0.049 0.000 1.134 60 L CA 2.117 56.921 54.840 -0.061 0.000 0.807 60 L CB -0.883 41.141 42.059 -0.058 0.000 0.927 60 L HN 0.586 nan 8.230 nan 0.000 0.447 61 S N -2.875 112.790 115.700 -0.058 0.000 2.512 61 S HA 0.093 4.563 4.470 0.001 0.000 0.216 61 S C 0.951 175.519 174.600 -0.052 0.000 1.006 61 S CA -0.457 57.713 58.200 -0.050 0.000 0.915 61 S CB -0.322 62.852 63.200 -0.043 0.000 0.824 61 S HN 0.379 nan 8.310 nan 0.000 0.497 62 N N 2.262 120.926 118.700 -0.060 0.000 2.452 62 N HA 0.156 4.897 4.740 0.001 0.000 0.266 62 N C 0.712 176.181 175.510 -0.068 0.000 1.175 62 N CA -0.058 52.957 53.050 -0.059 0.000 0.945 62 N CB 0.619 39.066 38.487 -0.066 0.000 1.063 62 N HN 0.342 nan 8.380 nan 0.000 0.472 63 R N 2.468 122.939 120.500 -0.048 0.000 2.189 63 R HA 0.047 4.388 4.340 0.001 0.000 0.223 63 R C 1.174 177.441 176.300 -0.055 0.000 1.092 63 R CA 0.514 56.591 56.100 -0.039 0.000 0.989 63 R CB 0.227 30.525 30.300 -0.002 0.000 0.876 63 R HN 0.424 nan 8.270 nan 0.000 0.457 64 R N 0.622 121.086 120.500 -0.060 0.000 2.323 64 R HA 0.124 4.464 4.340 0.001 0.000 0.198 64 R C 0.125 176.262 176.300 -0.271 0.000 0.988 64 R CA 0.418 56.483 56.100 -0.059 0.000 1.041 64 R CB -0.018 30.285 30.300 0.005 0.000 0.926 64 R HN 0.167 nan 8.270 nan 0.000 0.476 65 L N 0.493 121.528 121.223 -0.313 0.000 2.295 65 L HA 0.409 4.749 4.340 0.001 0.000 0.281 65 L C 0.615 177.212 176.870 -0.455 0.000 1.018 65 L CA -0.652 53.962 54.840 -0.376 0.000 0.841 65 L CB 1.855 43.804 42.059 -0.184 0.000 1.218 65 L HN -0.003 nan 8.230 nan 0.000 0.424 66 G N 1.903 110.210 108.800 -0.823 0.000 2.601 66 G HA2 0.448 4.409 3.960 0.001 0.000 0.317 66 G HA3 0.448 4.409 3.960 0.001 0.000 0.317 66 G C 0.420 175.379 174.900 0.097 0.000 1.246 66 G CA -0.471 44.430 45.100 -0.332 0.000 1.012 66 G HN 0.581 nan 8.290 nan 0.000 0.494 67 R N -0.362 120.275 120.500 0.228 0.000 2.055 67 R HA 0.025 4.366 4.340 0.001 0.000 0.226 67 R C 0.669 177.214 176.300 0.408 0.000 1.135 67 R CA 0.913 57.162 56.100 0.249 0.000 0.959 67 R CB -0.104 30.255 30.300 0.098 0.000 0.854 67 R HN 0.708 nan 8.270 nan 0.000 0.431 68 N N 0.709 119.591 118.700 0.304 0.000 2.430 68 N HA 0.187 4.927 4.740 0.001 0.000 0.292 68 N C -0.936 174.491 175.510 -0.138 0.000 1.051 68 N CA -0.214 52.920 53.050 0.140 0.000 0.917 68 N CB 1.642 40.160 38.487 0.051 0.000 1.164 68 N HN -0.012 nan 8.380 nan 0.000 0.484 69 A N 1.995 124.346 122.820 -0.780 0.000 2.522 69 A HA -0.103 4.217 4.320 0.001 0.000 0.275 69 A C 0.321 177.601 177.584 -0.507 0.000 1.058 69 A CA 0.247 51.539 52.037 -1.242 0.000 0.880 69 A CB -0.736 17.441 19.000 -1.371 0.000 0.946 69 A HN 0.644 nan 8.150 nan 0.000 0.526 70 R N 2.810 123.122 120.500 -0.313 0.000 2.278 70 R HA 0.365 4.705 4.340 0.001 0.000 0.322 70 R C -0.055 176.122 176.300 -0.206 0.000 1.058 70 R CA -0.441 55.509 56.100 -0.249 0.000 0.991 70 R CB 0.192 30.266 30.300 -0.376 0.000 1.140 70 R HN 0.999 nan 8.270 nan 0.000 0.518 71 V N 3.069 122.872 119.914 -0.184 0.000 2.915 71 V HA -0.052 4.068 4.120 0.001 0.000 0.289 71 V C 1.033 177.079 176.094 -0.081 0.000 1.067 71 V CA -0.034 62.190 62.300 -0.127 0.000 1.238 71 V CB -1.491 30.271 31.823 -0.102 0.000 0.809 71 V HN 0.825 nan 8.190 nan 0.000 0.449 89 A N 2.089 124.891 122.820 -0.030 0.000 2.168 89 A HA -0.092 4.228 4.320 0.001 0.000 0.215 89 A C 1.714 179.274 177.584 -0.040 0.000 1.152 89 A CA 0.925 52.956 52.037 -0.009 0.000 0.716 89 A CB -0.002 19.019 19.000 0.035 0.000 0.794 89 A HN 0.462 nan 8.150 nan 0.000 0.465 90 L N -0.165 121.010 121.223 -0.080 0.000 2.023 90 L HA 0.021 4.361 4.340 0.001 0.000 0.205 90 L C 2.305 179.039 176.870 -0.227 0.000 1.073 90 L CA 2.269 57.023 54.840 -0.143 0.000 0.745 90 L CB -0.731 41.231 42.059 -0.163 0.000 0.900 90 L HN 0.381 nan 8.230 nan 0.000 0.435 91 R N -1.225 119.152 120.500 -0.205 0.000 2.120 91 R HA -0.156 4.185 4.340 0.001 0.000 0.234 91 R C 2.305 178.486 176.300 -0.199 0.000 1.123 91 R CA 1.935 57.902 56.100 -0.222 0.000 0.975 91 R CB -0.756 29.441 30.300 -0.172 0.000 0.866 91 R HN 0.490 nan 8.270 nan 0.000 0.446 92 T N -1.397 113.072 114.554 -0.141 0.000 2.942 92 T HA 0.039 4.389 4.350 0.001 0.000 0.265 92 T C 1.584 176.207 174.700 -0.129 0.000 1.062 92 T CA 1.015 63.054 62.100 -0.102 0.000 1.139 92 T CB -0.044 68.798 68.868 -0.044 0.000 0.883 92 T HN 0.084 nan 8.240 nan 0.000 0.468 93 V N 0.878 120.690 119.914 -0.170 0.000 2.323 93 V HA -0.032 4.089 4.120 0.001 0.000 0.244 93 V C 2.635 178.363 176.094 -0.610 0.000 1.041 93 V CA 1.347 63.523 62.300 -0.207 0.000 1.025 93 V CB -0.263 31.491 31.823 -0.115 0.000 0.656 93 V HN 0.347 nan 8.190 nan 0.000 0.451 94 V N 1.005 120.433 119.914 -0.810 0.000 3.041 94 V HA -0.157 3.963 4.120 0.001 0.000 0.260 94 V C 2.480 178.233 176.094 -0.569 0.000 1.105 94 V CA 1.673 63.280 62.300 -1.155 0.000 1.125 94 V CB -0.495 30.805 31.823 -0.871 0.000 0.730 94 V HN 0.846 nan 8.190 nan 0.000 0.479 95 E N 1.816 121.811 120.200 -0.342 0.000 2.204 95 E HA -0.218 4.132 4.350 0.001 0.000 0.194 95 E C 1.292 177.877 176.600 -0.024 0.000 0.989 95 E CA 1.537 57.840 56.400 -0.161 0.000 0.824 95 E CB -0.375 29.259 29.700 -0.110 0.000 0.756 95 E HN 0.796 nan 8.360 nan 0.000 0.477 96 N N -0.202 118.513 118.700 0.025 0.000 2.328 96 N HA -0.008 4.733 4.740 0.001 0.000 0.247 96 N C -1.022 174.617 175.510 0.215 0.000 1.165 96 N CA -0.546 52.575 53.050 0.118 0.000 0.873 96 N CB -0.071 38.521 38.487 0.175 0.000 1.125 96 N HN 0.047 nan 8.380 nan 0.000 0.513 97 W N 1.653 122.935 121.300 -0.030 0.000 2.446 97 W HA 0.156 4.817 4.660 0.001 0.000 0.316 97 W C 1.488 177.867 176.519 -0.234 0.000 1.376 97 W CA -1.047 56.169 57.345 -0.215 0.000 1.300 97 W CB 0.520 29.754 29.460 -0.377 0.000 1.351 97 W HN 0.091 nan 8.180 nan 0.000 0.530 98 L N 5.102 126.326 121.223 0.003 0.000 2.129 98 L HA -0.199 4.141 4.340 0.001 0.000 0.212 98 L C 1.838 178.638 176.870 -0.117 0.000 1.087 98 L CA 1.774 56.616 54.840 0.004 0.000 0.757 98 L CB -0.874 41.244 42.059 0.097 0.000 0.896 98 L HN 0.325 nan 8.230 nan 0.000 0.434 99 V N -1.107 118.650 119.914 -0.262 0.000 3.305 99 V HA -0.156 3.964 4.120 0.001 0.000 0.269 99 V C 1.341 177.178 176.094 -0.428 0.000 1.157 99 V CA 1.165 63.240 62.300 -0.376 0.000 1.157 99 V CB -0.651 30.931 31.823 -0.403 0.000 0.772 99 V HN 0.467 nan 8.190 nan 0.000 0.498 100 F N -0.545 119.344 119.950 -0.102 0.000 2.682 100 F HA 0.442 4.969 4.527 0.001 0.000 0.308 100 F C 0.596 176.330 175.800 -0.110 0.000 1.093 100 F CA -0.642 57.309 58.000 -0.081 0.000 1.244 100 F CB 0.063 39.038 39.000 -0.042 0.000 1.052 100 F HN -0.020 nan 8.300 nan 0.000 0.573 101 L N 0.097 121.311 121.223 -0.015 0.000 2.334 101 L HA 0.422 4.763 4.340 0.001 0.000 0.275 101 L C -0.159 176.728 176.870 0.028 0.000 1.036 101 L CA -0.807 54.018 54.840 -0.026 0.000 0.807 101 L CB 0.916 42.899 42.059 -0.127 0.000 1.231 101 L HN -0.177 nan 8.230 nan 0.000 0.438 102 D N 1.944 122.443 120.400 0.165 0.000 2.229 102 D HA 0.227 4.867 4.640 0.001 0.000 0.249 102 D C -1.554 174.981 176.300 0.391 0.000 1.027 102 D CA -1.539 52.626 54.000 0.276 0.000 0.923 102 D CB 2.015 42.983 40.800 0.280 0.000 1.174 102 D HN 0.192 nan 8.370 nan 0.000 0.443 103 P HA -0.267 nan 4.420 nan 0.000 0.233 103 P C -1.634 175.804 177.300 0.230 0.000 1.100 103 P CA 2.463 65.784 63.100 0.368 0.000 1.009 103 P CB -0.730 31.113 31.700 0.239 0.000 0.759 104 P HA -0.201 nan 4.420 nan 0.000 0.205 104 P C 1.584 179.001 177.300 0.194 0.000 1.193 104 P CA 1.629 64.822 63.100 0.155 0.000 0.929 104 P CB -0.638 31.145 31.700 0.138 0.000 0.772 105 H N -1.118 118.020 119.070 0.115 0.000 2.353 105 H HA -0.218 4.338 4.556 0.001 0.000 0.298 105 H C 2.097 177.511 175.328 0.143 0.000 1.103 105 H CA 2.256 58.371 56.048 0.111 0.000 1.293 105 H CB -1.078 28.755 29.762 0.119 0.000 1.372 105 H HN 0.185 nan 8.280 nan 0.000 0.501 106 H N -0.247 118.962 119.070 0.232 0.000 2.352 106 H HA -0.096 4.461 4.556 0.001 0.000 0.299 106 H C 2.222 177.642 175.328 0.153 0.000 1.097 106 H CA 2.402 58.544 56.048 0.157 0.000 1.311 106 H CB -0.651 29.227 29.762 0.193 0.000 1.377 106 H HN 0.270 nan 8.280 nan 0.000 0.504 107 T N 0.399 114.811 114.554 -0.236 0.000 2.684 107 T HA -0.174 4.176 4.350 0.001 0.000 0.267 107 T C 1.753 176.383 174.700 -0.115 0.000 1.036 107 T CA 1.794 63.726 62.100 -0.280 0.000 1.148 107 T CB -0.175 68.628 68.868 -0.107 0.000 0.863 107 T HN 0.770 nan 8.240 nan 0.000 0.436 108 E N 0.448 120.646 120.200 -0.003 0.000 2.106 108 E HA -0.109 4.241 4.350 0.001 0.000 0.192 108 E C 2.262 178.897 176.600 0.057 0.000 0.984 108 E CA 0.893 57.312 56.400 0.032 0.000 0.806 108 E CB -0.483 29.248 29.700 0.053 0.000 0.750 108 E HN 0.355 nan 8.360 nan 0.000 0.458 109 L N 1.669 122.956 121.223 0.107 0.000 2.072 109 L HA -0.030 4.310 4.340 0.001 0.000 0.205 109 L C 2.629 179.561 176.870 0.102 0.000 1.079 109 L CA 1.606 56.523 54.840 0.129 0.000 0.752 109 L CB -0.614 41.557 42.059 0.187 0.000 0.906 109 L HN 0.013 nan 8.230 nan 0.000 0.436 110 R N -1.085 119.462 120.500 0.079 0.000 2.080 110 R HA -0.189 4.151 4.340 0.001 0.000 0.236 110 R C 2.474 178.810 176.300 0.060 0.000 1.137 110 R CA 1.717 57.873 56.100 0.093 0.000 0.943 110 R CB -0.565 29.776 30.300 0.068 0.000 0.846 110 R HN 0.470 nan 8.270 nan 0.000 0.431 111 S N 0.412 116.121 115.700 0.015 0.000 2.402 111 S HA -0.177 4.293 4.470 0.001 0.000 0.233 111 S C 1.894 176.514 174.600 0.033 0.000 1.030 111 S CA 1.326 59.536 58.200 0.017 0.000 1.003 111 S CB -0.283 62.916 63.200 -0.002 0.000 0.813 111 S HN 0.359 nan 8.310 nan 0.000 0.477 112 L N 1.465 122.715 121.223 0.044 0.000 1.944 112 L HA -0.095 4.246 4.340 0.001 0.000 0.218 112 L C 1.845 178.743 176.870 0.046 0.000 1.075 112 L CA 1.963 56.830 54.840 0.045 0.000 0.767 112 L CB -0.533 41.561 42.059 0.059 0.000 0.890 112 L HN 0.533 nan 8.230 nan 0.000 0.434 113 L N -3.834 117.435 121.223 0.078 0.000 2.592 113 L HA 0.189 4.530 4.340 0.001 0.000 0.227 113 L C 1.947 178.904 176.870 0.146 0.000 1.127 113 L CA 0.844 55.739 54.840 0.092 0.000 0.884 113 L CB -2.305 39.844 42.059 0.149 0.000 1.065 113 L HN 0.067 nan 8.230 nan 0.000 0.457 114 T N 0.589 115.218 114.554 0.125 0.000 2.665 114 T HA -0.248 4.102 4.350 0.001 0.000 0.268 114 T C 1.690 176.453 174.700 0.104 0.000 1.035 114 T CA 2.620 64.798 62.100 0.130 0.000 1.151 114 T CB -0.218 68.697 68.868 0.079 0.000 0.862 114 T HN 0.679 nan 8.240 nan 0.000 0.438 115 T N 0.773 115.352 114.554 0.043 0.000 3.148 115 T HA 0.054 4.404 4.350 0.001 0.000 0.253 115 T C 1.359 176.036 174.700 -0.038 0.000 1.134 115 T CA 0.404 62.511 62.100 0.013 0.000 1.051 115 T CB -0.147 68.721 68.868 0.000 0.000 0.959 115 T HN 0.289 nan 8.240 nan 0.000 0.525 116 E N 0.089 120.229 120.200 -0.099 0.000 2.502 116 E HA 0.093 4.444 4.350 0.001 0.000 0.194 116 E C -0.195 176.106 176.600 -0.497 0.000 1.062 116 E CA 0.327 56.552 56.400 -0.293 0.000 0.867 116 E CB 0.066 29.536 29.700 -0.383 0.000 0.888 116 E HN 0.637 nan 8.360 nan 0.000 0.510 117 F N 0.465 120.397 119.950 -0.031 0.000 2.791 117 F HA 0.083 4.610 4.527 0.001 0.000 0.316 117 F C 0.835 176.611 175.800 -0.040 0.000 1.134 117 F CA -0.613 57.361 58.000 -0.042 0.000 1.222 117 F CB 0.294 39.261 39.000 -0.054 0.000 1.034 117 F HN -0.223 nan 8.300 nan 0.000 0.516 118 S N -0.253 115.496 115.700 0.081 0.000 2.589 118 S HA 0.178 4.648 4.470 0.001 0.000 0.265 118 S C -1.677 172.942 174.600 0.032 0.000 1.342 118 S CA -0.860 57.367 58.200 0.046 0.000 1.005 118 S CB 1.071 64.279 63.200 0.013 0.000 0.909 118 S HN -0.053 nan 8.310 nan 0.000 0.555 119 P HA -0.055 nan 4.420 nan 0.000 0.218 119 P C 1.471 178.773 177.300 0.004 0.000 1.148 119 P CA 1.198 64.302 63.100 0.007 0.000 0.822 119 P CB -0.075 31.624 31.700 -0.001 0.000 0.784 120 S N -0.316 115.384 115.700 0.000 0.000 2.343 120 S HA -0.177 4.294 4.470 0.001 0.000 0.219 120 S C 1.834 176.429 174.600 -0.008 0.000 1.033 120 S CA 1.491 59.688 58.200 -0.005 0.000 1.014 120 S CB -1.131 62.063 63.200 -0.010 0.000 0.915 120 S HN 0.177 nan 8.310 nan 0.000 0.435 121 I N 1.596 122.157 120.570 -0.015 0.000 2.226 121 I HA -0.085 4.086 4.170 0.001 0.000 0.245 121 I C 1.926 178.038 176.117 -0.009 0.000 1.100 121 I CA 1.349 62.633 61.300 -0.027 0.000 1.374 121 I CB -0.594 37.365 38.000 -0.067 0.000 1.057 121 I HN 0.099 nan 8.210 nan 0.000 0.413 122 V N 0.901 120.822 119.914 0.012 0.000 2.343 122 V HA -0.275 3.846 4.120 0.001 0.000 0.247 122 V C 2.573 178.675 176.094 0.013 0.000 1.051 122 V CA 2.474 64.789 62.300 0.025 0.000 1.036 122 V CB -1.545 30.299 31.823 0.036 0.000 0.654 122 V HN 0.547 nan 8.190 nan 0.000 0.451 123 T N 0.531 115.089 114.554 0.007 0.000 2.720 123 T HA -0.161 4.190 4.350 0.001 0.000 0.268 123 T C 1.796 176.499 174.700 0.005 0.000 1.037 123 T CA 1.751 63.854 62.100 0.006 0.000 1.144 123 T CB -0.598 68.272 68.868 0.003 0.000 0.864 123 T HN 0.640 nan 8.240 nan 0.000 0.444 124 G N 0.313 109.114 108.800 0.001 0.000 2.534 124 G HA2 -0.018 3.943 3.960 0.001 0.000 0.217 124 G HA3 -0.018 3.943 3.960 0.001 0.000 0.217 124 G C 1.389 176.290 174.900 0.002 0.000 1.128 124 G CA 0.187 45.286 45.100 -0.000 0.000 0.784 124 G HN 0.404 nan 8.290 nan 0.000 0.542 125 L N 0.208 121.433 121.223 0.004 0.000 2.375 125 L HA 0.317 4.658 4.340 0.001 0.000 0.215 125 L C 2.717 179.593 176.870 0.011 0.000 1.108 125 L CA 0.671 55.515 54.840 0.007 0.000 0.830 125 L CB -0.266 41.799 42.059 0.009 0.000 0.959 125 L HN 0.075 nan 8.230 nan 0.000 0.457 126 R N 0.131 120.639 120.500 0.013 0.000 2.113 126 R HA -0.196 4.144 4.340 0.001 0.000 0.244 126 R C -0.380 175.931 176.300 0.017 0.000 1.142 126 R CA 2.038 58.148 56.100 0.016 0.000 0.953 126 R CB -1.938 28.372 30.300 0.016 0.000 0.860 126 R HN 0.375 nan 8.270 nan 0.000 0.438 127 P HA -0.169 nan 4.420 nan 0.000 0.216 127 P C 0.942 178.252 177.300 0.016 0.000 1.150 127 P CA 1.168 64.278 63.100 0.016 0.000 0.837 127 P CB 0.041 31.749 31.700 0.013 0.000 0.786 128 R N 0.267 120.775 120.500 0.013 0.000 2.090 128 R HA -0.017 4.323 4.340 0.001 0.000 0.228 128 R C 2.044 178.351 176.300 0.010 0.000 1.110 128 R CA 1.425 57.532 56.100 0.012 0.000 0.973 128 R CB -1.594 28.712 30.300 0.010 0.000 0.869 128 R HN 0.131 nan 8.270 nan 0.000 0.440 129 I N 0.489 121.065 120.570 0.011 0.000 2.226 129 I HA -0.220 3.951 4.170 0.001 0.000 0.245 129 I C 2.300 178.427 176.117 0.017 0.000 1.100 129 I CA 1.416 62.720 61.300 0.007 0.000 1.374 129 I CB -0.506 37.501 38.000 0.011 0.000 1.057 129 I HN 0.285 nan 8.210 nan 0.000 0.413 130 A N 0.497 123.334 122.820 0.029 0.000 1.930 130 A HA -0.251 4.070 4.320 0.001 0.000 0.217 130 A C 2.343 179.953 177.584 0.043 0.000 1.175 130 A CA 1.835 53.898 52.037 0.044 0.000 0.627 130 A CB -0.629 18.395 19.000 0.039 0.000 0.815 130 A HN 0.543 nan 8.150 nan 0.000 0.443 131 E N 0.030 120.248 120.200 0.030 0.000 2.077 131 E HA -0.174 4.176 4.350 0.001 0.000 0.193 131 E C 1.892 178.507 176.600 0.026 0.000 0.989 131 E CA 1.193 57.610 56.400 0.027 0.000 0.800 131 E CB -0.244 29.468 29.700 0.019 0.000 0.746 131 E HN 0.617 nan 8.360 nan 0.000 0.452 132 L N 0.471 121.701 121.223 0.012 0.000 2.056 132 L HA -0.112 4.228 4.340 0.001 0.000 0.207 132 L C 2.774 179.649 176.870 0.008 0.000 1.078 132 L CA 0.990 55.824 54.840 -0.011 0.000 0.749 132 L CB -0.524 41.509 42.059 -0.043 0.000 0.901 132 L HN 0.242 nan 8.230 nan 0.000 0.433 133 A N -0.764 122.080 122.820 0.039 0.000 1.908 133 A HA -0.261 4.059 4.320 0.001 0.000 0.218 133 A C 2.551 180.272 177.584 0.229 0.000 1.181 133 A CA 2.211 54.343 52.037 0.159 0.000 0.627 133 A CB -0.775 18.347 19.000 0.204 0.000 0.818 133 A HN 0.377 nan 8.150 nan 0.000 0.445 134 S N -0.513 115.264 115.700 0.128 0.000 2.356 134 S HA -0.057 4.414 4.470 0.001 0.000 0.223 134 S C 2.218 176.868 174.600 0.084 0.000 1.032 134 S CA 1.658 59.915 58.200 0.095 0.000 1.005 134 S CB -0.540 62.696 63.200 0.059 0.000 0.867 134 S HN 0.858 nan 8.310 nan 0.000 0.449 135 A N 2.074 124.933 122.820 0.065 0.000 1.883 135 A HA -0.016 4.305 4.320 0.001 0.000 0.217 135 A C 2.196 179.822 177.584 0.069 0.000 1.186 135 A CA 1.480 53.548 52.037 0.051 0.000 0.624 135 A CB -0.862 18.155 19.000 0.029 0.000 0.822 135 A HN 0.530 nan 8.150 nan 0.000 0.444 136 L N -0.403 120.876 121.223 0.094 0.000 2.012 136 L HA -0.178 4.163 4.340 0.001 0.000 0.210 136 L C 2.616 179.592 176.870 0.177 0.000 1.073 136 L CA 1.645 56.570 54.840 0.141 0.000 0.748 136 L CB -1.366 40.811 42.059 0.196 0.000 0.891 136 L HN 0.425 nan 8.230 nan 0.000 0.431 137 L N -0.655 120.675 121.223 0.179 0.000 2.083 137 L HA -0.246 4.095 4.340 0.001 0.000 0.209 137 L C 2.314 179.208 176.870 0.041 0.000 1.083 137 L CA 1.122 56.002 54.840 0.067 0.000 0.752 137 L CB -0.642 41.418 42.059 0.002 0.000 0.899 137 L HN 0.292 nan 8.230 nan 0.000 0.433 138 D N 0.181 120.610 120.400 0.048 0.000 2.133 138 D HA -0.194 4.446 4.640 0.001 0.000 0.195 138 D C 2.312 178.634 176.300 0.036 0.000 0.997 138 D CA 1.336 55.357 54.000 0.035 0.000 0.840 138 D CB -0.124 40.697 40.800 0.036 0.000 0.947 138 D HN 0.326 nan 8.370 nan 0.000 0.452 139 R N -0.115 120.415 120.500 0.050 0.000 2.075 139 R HA -0.030 4.311 4.340 0.001 0.000 0.232 139 R C 2.429 178.757 176.300 0.047 0.000 1.126 139 R CA 0.308 56.438 56.100 0.051 0.000 0.963 139 R CB -0.471 29.869 30.300 0.067 0.000 0.858 139 R HN 0.114 nan 8.270 nan 0.000 0.435 140 L N 1.351 122.605 121.223 0.052 0.000 2.079 140 L HA -0.171 4.170 4.340 0.001 0.000 0.210 140 L C 2.152 179.030 176.870 0.014 0.000 1.081 140 L CA 1.665 56.528 54.840 0.038 0.000 0.752 140 L CB -0.157 41.921 42.059 0.032 0.000 0.896 140 L HN 0.032 nan 8.230 nan 0.000 0.433 141 R N -0.837 119.668 120.500 0.008 0.000 2.285 141 R HA 0.000 4.341 4.340 0.001 0.000 0.213 141 R C 1.451 177.755 176.300 0.007 0.000 1.068 141 R CA 0.782 56.882 56.100 0.000 0.000 1.004 141 R CB -0.320 29.979 30.300 -0.001 0.000 0.873 141 R HN 0.424 nan 8.270 nan 0.000 0.467 142 A N 0.514 123.343 122.820 0.015 0.000 2.411 142 A HA 0.067 4.387 4.320 0.001 0.000 0.251 142 A C 0.224 177.818 177.584 0.016 0.000 1.317 142 A CA -0.029 52.017 52.037 0.016 0.000 0.904 142 A CB 0.184 19.197 19.000 0.020 0.000 0.993 142 A HN 0.097 nan 8.150 nan 0.000 0.504 143 Q N -0.034 119.774 119.800 0.014 0.000 2.359 143 Q HA 0.277 4.617 4.340 0.001 0.000 0.274 143 Q C 0.472 176.478 176.000 0.010 0.000 1.074 143 Q CA -0.667 55.145 55.803 0.014 0.000 0.810 143 Q CB 1.564 30.314 28.738 0.019 0.000 1.342 143 Q HN 0.628 nan 8.270 nan 0.000 0.427 144 R N 1.912 122.418 120.500 0.010 0.000 2.094 144 R HA -0.121 4.220 4.340 0.001 0.000 0.239 144 R C 0.792 177.096 176.300 0.008 0.000 1.137 144 R CA 1.361 57.465 56.100 0.008 0.000 0.943 144 R CB -0.119 30.186 30.300 0.008 0.000 0.850 144 R HN 0.263 nan 8.270 nan 0.000 0.433 145 R N 1.664 122.170 120.500 0.011 0.000 2.547 145 R HA 0.298 4.639 4.340 0.001 0.000 0.280 145 R C -2.556 173.753 176.300 0.015 0.000 1.630 145 R CA -2.068 54.040 56.100 0.013 0.000 1.470 145 R CB 1.344 31.652 30.300 0.014 0.000 1.178 145 R HN 0.108 nan 8.270 nan 0.000 0.591 146 P HA 0.030 nan 4.420 nan 0.000 0.272 146 P C -1.011 176.300 177.300 0.018 0.000 1.223 146 P CA -0.123 62.988 63.100 0.017 0.000 0.784 146 P CB 0.987 32.695 31.700 0.012 0.000 0.923 147 D N 2.079 122.495 120.400 0.026 0.000 2.373 147 D HA 0.134 4.774 4.640 0.001 0.000 0.227 147 D C 1.222 177.543 176.300 0.035 0.000 1.091 147 D CA -0.424 53.590 54.000 0.023 0.000 0.840 147 D CB 0.590 41.404 40.800 0.025 0.000 1.060 147 D HN 0.206 nan 8.370 nan 0.000 0.502 148 L N 3.159 124.395 121.223 0.022 0.000 2.275 148 L HA -0.113 4.227 4.340 0.001 0.000 0.215 148 L C 2.104 179.028 176.870 0.090 0.000 1.119 148 L CA 0.402 55.273 54.840 0.053 0.000 0.790 148 L CB 0.033 42.094 42.059 0.004 0.000 0.919 148 L HN 0.342 nan 8.230 nan 0.000 0.443 149 V N -0.620 119.310 119.914 0.028 0.000 2.239 149 V HA -0.219 3.902 4.120 0.001 0.000 0.242 149 V C 2.412 178.525 176.094 0.033 0.000 1.038 149 V CA 1.611 63.913 62.300 0.004 0.000 1.002 149 V CB -0.400 31.393 31.823 -0.049 0.000 0.641 149 V HN 0.385 nan 8.190 nan 0.000 0.449 150 E N 0.272 120.496 120.200 0.039 0.000 2.204 150 E HA -0.135 4.216 4.350 0.001 0.000 0.194 150 E C 2.078 178.733 176.600 0.092 0.000 0.989 150 E CA 1.232 57.669 56.400 0.062 0.000 0.824 150 E CB -0.106 29.625 29.700 0.051 0.000 0.756 150 E HN 0.603 nan 8.360 nan 0.000 0.477 151 G N -1.227 107.635 108.800 0.104 0.000 2.939 151 G HA2 -0.017 3.944 3.960 0.001 0.000 0.210 151 G HA3 -0.017 3.944 3.960 0.001 0.000 0.210 151 G C 0.830 175.860 174.900 0.217 0.000 1.160 151 G CA 0.049 45.231 45.100 0.136 0.000 0.770 151 G HN 0.282 nan 8.290 nan 0.000 0.543 152 F N -0.796 119.159 119.950 0.008 0.000 1.827 152 F HA 0.379 4.906 4.527 0.001 0.000 0.264 152 F C 2.175 177.973 175.800 -0.003 0.000 1.109 152 F CA 0.755 58.754 58.000 -0.002 0.000 1.264 152 F CB -0.313 38.682 39.000 -0.008 0.000 1.648 152 F HN 0.028 nan 8.300 nan 0.000 0.513 153 A N 0.974 123.839 122.820 0.074 0.000 1.902 153 A HA 0.074 4.394 4.320 0.001 0.000 0.217 153 A C 2.160 179.681 177.584 -0.105 0.000 1.181 153 A CA 2.254 54.267 52.037 -0.041 0.000 0.623 153 A CB -1.406 17.619 19.000 0.041 0.000 0.818 153 A HN 0.572 nan 8.150 nan 0.000 0.443 154 A N -0.047 122.739 122.820 -0.057 0.000 1.874 154 A HA 0.049 4.370 4.320 0.001 0.000 0.214 154 A C 0.356 177.977 177.584 0.060 0.000 1.189 154 A CA 1.383 53.409 52.037 -0.018 0.000 0.615 154 A CB -1.214 17.808 19.000 0.037 0.000 0.830 154 A HN 0.497 nan 8.150 nan 0.000 0.443 155 P HA -0.082 nan 4.420 nan 0.000 0.225 155 P C 1.574 178.796 177.300 -0.129 0.000 1.156 155 P CA 0.714 63.819 63.100 0.009 0.000 0.787 155 P CB -0.051 31.654 31.700 0.009 0.000 0.802 156 L N 2.038 123.118 121.223 -0.238 0.000 2.017 156 L HA -0.002 4.338 4.340 0.001 0.000 0.208 156 L C -0.659 176.125 176.870 -0.144 0.000 1.073 156 L CA 2.556 57.227 54.840 -0.281 0.000 0.745 156 L CB -2.254 39.502 42.059 -0.504 0.000 0.894 156 L HN -0.017 nan 8.230 nan 0.000 0.432 157 P HA -0.165 nan 4.420 nan 0.000 0.217 157 P C 2.048 179.346 177.300 -0.002 0.000 1.150 157 P CA 1.520 64.598 63.100 -0.036 0.000 0.832 157 P CB -0.122 31.567 31.700 -0.017 0.000 0.787 158 I N -0.306 120.280 120.570 0.027 0.000 2.179 158 I HA -0.195 3.975 4.170 0.001 0.000 0.242 158 I C 2.684 178.832 176.117 0.052 0.000 1.088 158 I CA 1.371 62.706 61.300 0.059 0.000 1.357 158 I CB -1.365 36.697 38.000 0.105 0.000 1.051 158 I HN -0.051 nan 8.210 nan 0.000 0.409 159 L N -0.009 121.214 121.223 0.001 0.000 2.083 159 L HA -0.177 4.163 4.340 0.001 0.000 0.209 159 L C 2.606 179.476 176.870 0.001 0.000 1.083 159 L CA 0.812 55.641 54.840 -0.019 0.000 0.752 159 L CB -0.504 41.480 42.059 -0.125 0.000 0.899 159 L HN 0.041 nan 8.230 nan 0.000 0.433 160 V N -0.515 119.394 119.914 -0.010 0.000 2.323 160 V HA -0.246 3.874 4.120 0.001 0.000 0.244 160 V C 2.258 178.374 176.094 0.037 0.000 1.041 160 V CA 1.457 63.761 62.300 0.007 0.000 1.025 160 V CB -0.281 31.540 31.823 -0.004 0.000 0.656 160 V HN 0.275 nan 8.190 nan 0.000 0.451 161 I N 0.074 120.672 120.570 0.046 0.000 2.493 161 I HA -0.148 4.023 4.170 0.001 0.000 0.254 161 I C 2.420 178.591 176.117 0.090 0.000 1.160 161 I CA 1.326 62.669 61.300 0.071 0.000 1.445 161 I CB -0.327 37.703 38.000 0.051 0.000 1.086 161 I HN 0.166 nan 8.210 nan 0.000 0.433 162 S N 0.325 116.085 115.700 0.099 0.000 2.402 162 S HA -0.041 4.430 4.470 0.001 0.000 0.229 162 S C 2.096 176.762 174.600 0.109 0.000 1.021 162 S CA 1.053 59.334 58.200 0.136 0.000 0.974 162 S CB -0.362 62.921 63.200 0.139 0.000 0.800 162 S HN 0.631 nan 8.310 nan 0.000 0.484 163 A N 0.361 123.224 122.820 0.072 0.000 2.067 163 A HA 0.162 4.483 4.320 0.001 0.000 0.217 163 A C 1.901 179.509 177.584 0.040 0.000 1.156 163 A CA 0.628 52.697 52.037 0.052 0.000 0.683 163 A CB -0.285 18.735 19.000 0.034 0.000 0.808 163 A HN 0.419 nan 8.150 nan 0.000 0.455 164 L N -0.925 120.322 121.223 0.040 0.000 2.341 164 L HA 0.198 4.539 4.340 0.001 0.000 0.214 164 L C 1.713 178.589 176.870 0.010 0.000 1.115 164 L CA 1.272 56.116 54.840 0.007 0.000 0.820 164 L CB -0.111 41.953 42.059 0.007 0.000 0.944 164 L HN 0.359 nan 8.230 nan 0.000 0.452 165 L N -1.396 119.866 121.223 0.066 0.000 2.616 165 L HA 0.357 4.697 4.340 0.001 0.000 0.229 165 L C 1.416 178.356 176.870 0.117 0.000 1.110 165 L CA 0.540 55.440 54.840 0.101 0.000 0.884 165 L CB -0.266 41.906 42.059 0.187 0.000 1.115 165 L HN 0.367 nan 8.230 nan 0.000 0.481 166 G N 0.914 109.771 108.800 0.095 0.000 2.143 166 G HA2 -0.232 3.728 3.960 0.001 0.000 0.248 166 G HA3 -0.232 3.728 3.960 0.001 0.000 0.248 166 G C 0.270 175.237 174.900 0.112 0.000 0.991 166 G CA -0.192 44.959 45.100 0.084 0.000 0.689 166 G HN 0.133 nan 8.290 nan 0.000 0.522 167 I N 1.486 122.152 120.570 0.159 0.000 2.823 167 I HA 0.298 4.469 4.170 0.001 0.000 0.290 167 I C -1.192 175.015 176.117 0.150 0.000 1.091 167 I CA -3.048 58.368 61.300 0.194 0.000 1.365 167 I CB -0.203 37.967 38.000 0.284 0.000 1.427 167 I HN -0.009 nan 8.210 nan 0.000 0.583 168 P HA 0.100 nan 4.420 nan 0.000 0.271 168 P C 0.478 177.854 177.300 0.127 0.000 1.220 168 P CA -0.130 63.039 63.100 0.115 0.000 0.768 168 P CB 1.108 32.868 31.700 0.101 0.000 0.848 169 E N 2.486 122.751 120.200 0.108 0.000 2.097 169 E HA -0.245 4.105 4.350 0.001 0.000 0.196 169 E C 1.170 177.879 176.600 0.183 0.000 1.000 169 E CA 1.624 58.100 56.400 0.128 0.000 0.804 169 E CB 0.072 29.826 29.700 0.091 0.000 0.740 169 E HN 0.550 nan 8.360 nan 0.000 0.454 170 E N 0.464 120.743 120.200 0.132 0.000 2.401 170 E HA -0.159 4.192 4.350 0.001 0.000 0.199 170 E C 1.043 177.681 176.600 0.063 0.000 1.023 170 E CA 1.122 57.588 56.400 0.109 0.000 0.859 170 E CB -0.002 29.732 29.700 0.057 0.000 0.780 170 E HN 0.238 nan 8.360 nan 0.000 0.523 171 D N 0.392 120.848 120.400 0.094 0.000 2.349 171 D HA -0.097 4.544 4.640 0.001 0.000 0.224 171 D C 1.520 177.870 176.300 0.084 0.000 1.029 171 D CA 0.472 54.522 54.000 0.084 0.000 0.879 171 D CB -0.324 40.538 40.800 0.104 0.000 0.906 171 D HN 0.510 nan 8.370 nan 0.000 0.528 172 H N -0.339 118.777 119.070 0.077 0.000 2.422 172 H HA -0.117 4.439 4.556 0.001 0.000 0.298 172 H C 1.729 177.086 175.328 0.049 0.000 1.098 172 H CA 1.694 57.777 56.048 0.058 0.000 1.315 172 H CB -0.296 29.494 29.762 0.046 0.000 1.382 172 H HN 0.057 nan 8.280 nan 0.000 0.523 173 T N -0.698 113.471 114.554 -0.642 0.000 2.812 173 T HA -0.150 4.200 4.350 0.001 0.000 0.264 173 T C 1.764 176.395 174.700 -0.115 0.000 1.042 173 T CA 1.292 63.153 62.100 -0.399 0.000 1.140 173 T CB -0.609 68.003 68.868 -0.428 0.000 0.870 173 T HN 0.565 nan 8.240 nan 0.000 0.445 174 W N 0.984 122.149 121.300 -0.226 0.000 2.379 174 W HA 0.043 4.704 4.660 0.001 0.000 0.307 174 W C 1.724 178.112 176.519 -0.218 0.000 1.200 174 W CA 0.507 57.729 57.345 -0.205 0.000 1.297 174 W CB -0.647 28.685 29.460 -0.212 0.000 1.140 174 W HN 0.188 nan 8.180 nan 0.000 0.507 175 L N 1.187 122.306 121.223 -0.174 0.000 2.012 175 L HA -0.198 4.142 4.340 0.001 0.000 0.210 175 L C 2.713 179.456 176.870 -0.211 0.000 1.073 175 L CA 2.277 56.970 54.840 -0.245 0.000 0.748 175 L CB -1.646 40.422 42.059 0.016 0.000 0.891 175 L HN 0.100 nan 8.230 nan 0.000 0.431 176 R N -0.800 119.612 120.500 -0.147 0.000 2.081 176 R HA -0.151 4.190 4.340 0.001 0.000 0.235 176 R C 2.208 178.375 176.300 -0.222 0.000 1.131 176 R CA 1.307 57.306 56.100 -0.169 0.000 0.960 176 R CB -0.206 30.084 30.300 -0.017 0.000 0.856 176 R HN 0.345 nan 8.270 nan 0.000 0.436 177 A N 1.469 124.147 122.820 -0.237 0.000 1.892 177 A HA -0.213 4.108 4.320 0.001 0.000 0.218 177 A C 1.823 179.216 177.584 -0.318 0.000 1.188 177 A CA 1.807 53.701 52.037 -0.239 0.000 0.631 177 A CB -0.674 18.174 19.000 -0.253 0.000 0.822 177 A HN 0.448 nan 8.150 nan 0.000 0.447 178 N N 0.052 118.425 118.700 -0.546 0.000 2.244 178 N HA -0.064 4.677 4.740 0.001 0.000 0.183 178 N C 1.921 177.317 175.510 -0.189 0.000 1.016 178 N CA 1.297 53.967 53.050 -0.634 0.000 0.866 178 N CB -0.414 37.172 38.487 -1.503 0.000 0.980 178 N HN 0.489 nan 8.380 nan 0.000 0.430 179 A N 0.921 123.721 122.820 -0.033 0.000 1.902 179 A HA -0.070 4.251 4.320 0.001 0.000 0.217 179 A C 2.513 180.053 177.584 -0.074 0.000 1.181 179 A CA 1.126 53.165 52.037 0.004 0.000 0.623 179 A CB -0.691 18.090 19.000 -0.366 0.000 0.818 179 A HN 0.089 nan 8.150 nan 0.000 0.443 180 V N -0.149 119.692 119.914 -0.121 0.000 2.343 180 V HA -0.243 3.878 4.120 0.001 0.000 0.247 180 V C 3.048 179.148 176.094 0.011 0.000 1.051 180 V CA 1.905 64.210 62.300 0.007 0.000 1.036 180 V CB -1.225 30.607 31.823 0.015 0.000 0.654 180 V HN 0.617 nan 8.190 nan 0.000 0.451 181 A N -0.515 122.283 122.820 -0.036 0.000 1.877 181 A HA -0.174 4.146 4.320 0.001 0.000 0.216 181 A C 2.274 179.879 177.584 0.035 0.000 1.186 181 A CA 1.781 53.805 52.037 -0.021 0.000 0.620 181 A CB -0.611 18.337 19.000 -0.086 0.000 0.822 181 A HN 0.462 nan 8.150 nan 0.000 0.443 182 L N -0.486 120.782 121.223 0.075 0.000 2.081 182 L HA -0.289 4.052 4.340 0.001 0.000 0.212 182 L C 2.797 179.740 176.870 0.121 0.000 1.080 182 L CA 1.768 56.691 54.840 0.138 0.000 0.754 182 L CB -0.435 41.777 42.059 0.254 0.000 0.893 182 L HN 0.559 nan 8.230 nan 0.000 0.433 183 Q N -0.705 119.154 119.800 0.099 0.000 2.226 183 Q HA -0.214 4.126 4.340 0.001 0.000 0.204 183 Q C 1.884 177.943 176.000 0.098 0.000 0.975 183 Q CA 1.022 56.878 55.803 0.089 0.000 0.866 183 Q CB -0.022 28.761 28.738 0.076 0.000 0.915 183 Q HN 0.511 nan 8.270 nan 0.000 0.440 184 E N 0.699 120.954 120.200 0.091 0.000 2.130 184 E HA -0.196 4.154 4.350 0.001 0.000 0.196 184 E C 1.553 178.237 176.600 0.140 0.000 0.998 184 E CA 1.394 57.850 56.400 0.093 0.000 0.806 184 E CB -0.153 29.594 29.700 0.078 0.000 0.738 184 E HN 0.358 nan 8.360 nan 0.000 0.459 185 A N 1.609 124.540 122.820 0.185 0.000 2.278 185 A HA 0.037 4.357 4.320 0.001 0.000 0.212 185 A C 1.085 178.810 177.584 0.235 0.000 1.213 185 A CA 0.274 52.490 52.037 0.299 0.000 0.840 185 A CB -0.292 18.844 19.000 0.227 0.000 0.866 185 A HN 0.182 nan 8.150 nan 0.000 0.489 186 S N -0.041 115.765 115.700 0.177 0.000 2.560 186 S HA 0.150 4.621 4.470 0.001 0.000 0.284 186 S C 1.190 175.902 174.600 0.187 0.000 1.327 186 S CA 0.508 58.817 58.200 0.181 0.000 1.055 186 S CB 0.696 63.999 63.200 0.172 0.000 0.868 186 S HN 0.736 nan 8.310 nan 0.000 0.506 187 T N -0.847 113.823 114.554 0.193 0.000 3.113 187 T HA -0.040 4.310 4.350 0.001 0.000 0.263 187 T C 1.463 176.260 174.700 0.162 0.000 1.143 187 T CA 0.971 63.175 62.100 0.172 0.000 1.090 187 T CB -1.043 67.924 68.868 0.165 0.000 0.922 187 T HN 0.873 nan 8.240 nan 0.000 0.521 188 T N -1.316 113.348 114.554 0.184 0.000 3.081 188 T HA 0.328 4.678 4.350 0.001 0.000 0.250 188 T C 1.081 175.853 174.700 0.121 0.000 1.100 188 T CA -0.552 61.643 62.100 0.158 0.000 1.038 188 T CB 0.216 69.217 68.868 0.222 0.000 0.962 188 T HN 0.192 nan 8.240 nan 0.000 0.516 189 R N 0.656 121.229 120.500 0.121 0.000 3.173 189 R HA 0.863 5.204 4.340 0.001 0.000 0.225 189 R C 0.312 176.654 176.300 0.071 0.000 1.587 189 R CA -0.520 55.634 56.100 0.090 0.000 1.033 189 R CB 0.339 30.695 30.300 0.093 0.000 1.804 189 R HN 0.279 nan 8.270 nan 0.000 0.526 195 G N -0.082 108.683 108.800 -0.058 0.000 2.403 195 G HA2 -0.209 3.751 3.960 0.001 0.000 0.216 195 G HA3 -0.209 3.751 3.960 0.001 0.000 0.216 195 G C 0.613 175.604 174.900 0.151 0.000 1.154 195 G CA 0.525 45.633 45.100 0.013 0.000 0.784 195 G HN 0.282 nan 8.290 nan 0.000 0.538 196 Y N 1.489 121.791 120.300 0.004 0.000 2.274 196 Y HA 0.070 4.621 4.550 0.001 0.000 0.290 196 Y C 3.034 178.932 175.900 -0.003 0.000 1.145 196 Y CA -0.063 58.036 58.100 -0.002 0.000 1.203 196 Y CB -1.022 37.435 38.460 -0.006 0.000 0.984 196 Y HN 0.270 nan 8.280 nan 0.000 0.533 197 A N 0.735 123.650 122.820 0.160 0.000 1.851 197 A HA -0.230 4.091 4.320 0.001 0.000 0.216 197 A C 2.444 180.063 177.584 0.059 0.000 1.195 197 A CA 1.904 53.991 52.037 0.084 0.000 0.622 197 A CB -0.648 18.383 19.000 0.052 0.000 0.831 197 A HN 0.386 nan 8.150 nan 0.000 0.444 198 R N -0.524 120.007 120.500 0.051 0.000 2.091 198 R HA -0.101 4.240 4.340 0.001 0.000 0.238 198 R C 2.464 178.779 176.300 0.025 0.000 1.136 198 R CA 1.273 57.388 56.100 0.025 0.000 0.959 198 R CB -0.580 29.731 30.300 0.018 0.000 0.856 198 R HN 0.523 nan 8.270 nan 0.000 0.437 199 A N 1.367 124.225 122.820 0.063 0.000 1.902 199 A HA -0.225 4.095 4.320 0.001 0.000 0.217 199 A C 2.093 179.699 177.584 0.036 0.000 1.181 199 A CA 1.663 53.737 52.037 0.061 0.000 0.623 199 A CB -0.344 18.709 19.000 0.089 0.000 0.818 199 A HN 0.326 nan 8.150 nan 0.000 0.443 200 E N 0.192 120.410 120.200 0.029 0.000 2.106 200 E HA -0.026 4.325 4.350 0.001 0.000 0.192 200 E C 1.962 178.573 176.600 0.018 0.000 0.984 200 E CA 1.444 57.851 56.400 0.011 0.000 0.806 200 E CB -0.399 29.307 29.700 0.009 0.000 0.750 200 E HN 0.463 nan 8.360 nan 0.000 0.458 201 A N 1.003 123.830 122.820 0.012 0.000 1.877 201 A HA -0.092 4.229 4.320 0.001 0.000 0.216 201 A C 2.485 180.048 177.584 -0.035 0.000 1.186 201 A CA 2.186 54.221 52.037 -0.002 0.000 0.620 201 A CB -1.199 17.795 19.000 -0.009 0.000 0.822 201 A HN 0.420 nan 8.150 nan 0.000 0.443 202 A N -0.479 122.299 122.820 -0.071 0.000 1.877 202 A HA -0.084 4.236 4.320 0.001 0.000 0.216 202 A C 2.448 179.996 177.584 -0.060 0.000 1.186 202 A CA 2.162 54.083 52.037 -0.192 0.000 0.620 202 A CB -1.009 17.899 19.000 -0.153 0.000 0.822 202 A HN 0.482 nan 8.150 nan 0.000 0.443 203 S N -0.267 115.497 115.700 0.107 0.000 2.370 203 S HA -0.255 4.216 4.470 0.001 0.000 0.226 203 S C 2.095 176.808 174.600 0.189 0.000 1.033 203 S CA 1.723 60.050 58.200 0.211 0.000 1.011 203 S CB -0.381 62.874 63.200 0.092 0.000 0.852 203 S HN 0.693 nan 8.310 nan 0.000 0.457 204 Q N 0.272 120.134 119.800 0.103 0.000 2.167 204 Q HA -0.074 4.266 4.340 0.001 0.000 0.202 204 Q C 2.188 178.274 176.000 0.143 0.000 0.970 204 Q CA 0.830 56.699 55.803 0.109 0.000 0.855 204 Q CB -0.046 28.733 28.738 0.068 0.000 0.911 204 Q HN 0.492 nan 8.270 nan 0.000 0.438 205 E N -0.016 120.236 120.200 0.087 0.000 2.072 205 E HA -0.150 4.200 4.350 0.001 0.000 0.191 205 E C 1.767 178.518 176.600 0.252 0.000 0.985 205 E CA 0.920 57.399 56.400 0.131 0.000 0.801 205 E CB -0.102 29.568 29.700 -0.050 0.000 0.750 205 E HN 0.295 nan 8.360 nan 0.000 0.452 206 F N 1.534 121.609 119.950 0.208 0.000 2.113 206 F HA -0.136 4.392 4.527 0.001 0.000 0.297 206 F C 2.675 178.737 175.800 0.437 0.000 1.103 206 F CA 1.255 59.447 58.000 0.320 0.000 1.248 206 F CB -1.063 38.117 39.000 0.299 0.000 0.999 206 F HN -0.039 nan 8.300 nan 0.000 0.475 207 T N -0.191 114.671 114.554 0.513 0.000 2.607 207 T HA -0.287 4.064 4.350 0.001 0.000 0.267 207 T C 2.136 177.026 174.700 0.316 0.000 1.049 207 T CA 1.855 64.177 62.100 0.370 0.000 1.162 207 T CB -0.410 68.598 68.868 0.233 0.000 0.863 207 T HN 0.117 nan 8.240 nan 0.000 0.424 208 R N -0.574 120.083 120.500 0.262 0.000 2.091 208 R HA -0.144 4.196 4.340 0.001 0.000 0.238 208 R C 2.330 178.744 176.300 0.189 0.000 1.136 208 R CA 1.417 57.630 56.100 0.188 0.000 0.959 208 R CB -0.452 29.943 30.300 0.158 0.000 0.856 208 R HN 0.510 nan 8.270 nan 0.000 0.437 209 Y N -0.078 120.323 120.300 0.168 0.000 2.089 209 Y HA -0.222 4.328 4.550 0.001 0.000 0.282 209 Y C 1.649 177.549 175.900 -0.001 0.000 1.139 209 Y CA 1.926 60.065 58.100 0.065 0.000 1.123 209 Y CB -0.455 38.098 38.460 0.155 0.000 0.980 209 Y HN -0.004 nan 8.280 nan 0.000 0.493 210 F N 0.535 120.641 119.950 0.261 0.000 2.325 210 F HA -0.051 4.476 4.527 0.001 0.000 0.299 210 F C 2.576 178.397 175.800 0.036 0.000 1.090 210 F CA 1.553 59.628 58.000 0.124 0.000 1.392 210 F CB -0.544 38.606 39.000 0.250 0.000 1.053 210 F HN 0.073 nan 8.300 nan 0.000 0.521 211 R N 0.149 120.780 120.500 0.218 0.000 2.148 211 R HA -0.065 4.275 4.340 0.001 0.000 0.227 211 R C 2.113 178.441 176.300 0.047 0.000 1.103 211 R CA 0.985 57.164 56.100 0.130 0.000 0.983 211 R CB -0.187 30.186 30.300 0.123 0.000 0.874 211 R HN -0.047 nan 8.270 nan 0.000 0.451 212 R N 0.660 121.148 120.500 -0.020 0.000 2.115 212 R HA 0.001 4.341 4.340 0.001 0.000 0.226 212 R C 1.741 177.978 176.300 -0.105 0.000 1.100 212 R CA 0.953 57.004 56.100 -0.081 0.000 0.980 212 R CB -0.091 30.120 30.300 -0.147 0.000 0.875 212 R HN 0.366 nan 8.270 nan 0.000 0.445 213 E N 0.271 120.392 120.200 -0.132 0.000 2.046 213 E HA -0.085 4.265 4.350 0.001 0.000 0.190 213 E C 2.142 178.749 176.600 0.012 0.000 0.982 213 E CA 0.783 57.131 56.400 -0.087 0.000 0.800 213 E CB -0.257 29.406 29.700 -0.060 0.000 0.756 213 E HN -0.005 nan 8.360 nan 0.000 0.449 214 V N 1.893 121.844 119.914 0.062 0.000 2.278 214 V HA -0.236 3.884 4.120 0.001 0.000 0.251 214 V C 0.594 176.704 176.094 0.028 0.000 1.062 214 V CA 1.695 64.030 62.300 0.059 0.000 1.038 214 V CB -0.438 31.427 31.823 0.069 0.000 0.646 214 V HN 0.113 nan 8.190 nan 0.000 0.447 215 D N 0.298 120.706 120.400 0.013 0.000 2.435 215 D HA 0.299 4.940 4.640 0.001 0.000 0.230 215 D C 0.642 176.936 176.300 -0.010 0.000 1.215 215 D CA -0.136 53.865 54.000 0.002 0.000 0.947 215 D CB 0.243 41.041 40.800 -0.002 0.000 1.048 215 D HN 0.225 nan 8.370 nan 0.000 0.512 225 L N 1.472 122.676 121.223 -0.031 0.000 2.375 225 L HA 0.341 4.681 4.340 0.001 0.000 0.215 225 L C 1.932 178.784 176.870 -0.031 0.000 1.108 225 L CA 1.035 55.834 54.840 -0.067 0.000 0.830 225 L CB -0.540 41.449 42.059 -0.115 0.000 0.959 225 L HN 0.103 nan 8.230 nan 0.000 0.457 226 L N -1.063 120.164 121.223 0.007 0.000 2.072 226 L HA -0.167 4.174 4.340 0.001 0.000 0.205 226 L C 2.278 179.160 176.870 0.020 0.000 1.079 226 L CA 1.564 56.421 54.840 0.029 0.000 0.752 226 L CB -0.441 41.666 42.059 0.080 0.000 0.906 226 L HN 0.258 nan 8.230 nan 0.000 0.436 227 T N 0.339 114.902 114.554 0.015 0.000 2.607 227 T HA -0.243 4.108 4.350 0.001 0.000 0.267 227 T C 1.879 176.579 174.700 0.000 0.000 1.049 227 T CA 1.632 63.737 62.100 0.008 0.000 1.162 227 T CB -0.292 68.577 68.868 0.003 0.000 0.863 227 T HN 0.201 nan 8.240 nan 0.000 0.424 228 L N 0.394 121.609 121.223 -0.012 0.000 2.079 228 L HA -0.078 4.263 4.340 0.001 0.000 0.210 228 L C 2.570 179.433 176.870 -0.011 0.000 1.081 228 L CA 1.363 56.192 54.840 -0.018 0.000 0.752 228 L CB -0.818 41.219 42.059 -0.036 0.000 0.896 228 L HN 0.304 nan 8.230 nan 0.000 0.433 229 L N -0.965 120.253 121.223 -0.009 0.000 2.156 229 L HA -0.136 4.205 4.340 0.001 0.000 0.208 229 L C 2.489 179.365 176.870 0.011 0.000 1.095 229 L CA 0.574 55.415 54.840 0.001 0.000 0.770 229 L CB -0.241 41.818 42.059 0.001 0.000 0.914 229 L HN 0.066 nan 8.230 nan 0.000 0.439 230 V N -0.541 119.381 119.914 0.014 0.000 2.407 230 V HA -0.179 3.942 4.120 0.001 0.000 0.245 230 V C 2.584 178.686 176.094 0.013 0.000 1.041 230 V CA 1.304 63.615 62.300 0.018 0.000 1.040 230 V CB -0.452 31.385 31.823 0.023 0.000 0.671 230 V HN 0.376 nan 8.190 nan 0.000 0.455 231 R N -0.011 120.494 120.500 0.008 0.000 2.105 231 R HA -0.182 4.159 4.340 0.001 0.000 0.239 231 R C 2.303 178.605 176.300 0.004 0.000 1.135 231 R CA 1.541 57.644 56.100 0.005 0.000 0.967 231 R CB -0.395 29.905 30.300 0.000 0.000 0.861 231 R HN 0.529 nan 8.270 nan 0.000 0.442 232 A N 1.624 124.447 122.820 0.005 0.000 1.933 232 A HA -0.224 4.096 4.320 0.001 0.000 0.218 232 A C 2.088 179.677 177.584 0.009 0.000 1.175 232 A CA 1.718 53.758 52.037 0.006 0.000 0.628 232 A CB -0.496 18.508 19.000 0.007 0.000 0.814 232 A HN 0.499 nan 8.150 nan 0.000 0.444 233 R N -0.928 119.579 120.500 0.012 0.000 2.119 233 R HA -0.062 4.279 4.340 0.001 0.000 0.222 233 R C 0.823 177.129 176.300 0.010 0.000 1.088 233 R CA 1.502 57.609 56.100 0.013 0.000 0.984 233 R CB -0.549 29.762 30.300 0.017 0.000 0.884 233 R HN 0.222 nan 8.270 nan 0.000 0.447 234 D N 1.299 121.705 120.400 0.009 0.000 2.264 234 D HA -0.076 4.564 4.640 0.001 0.000 0.208 234 D C 0.743 177.046 176.300 0.005 0.000 0.966 234 D CA 1.701 55.705 54.000 0.007 0.000 0.864 234 D CB 0.236 41.040 40.800 0.007 0.000 0.933 234 D HN 0.505 nan 8.370 nan 0.000 0.499 235 T N -3.617 110.940 114.554 0.005 0.000 3.308 235 T HA 0.504 4.855 4.350 0.001 0.000 0.270 235 T C 1.192 175.895 174.700 0.003 0.000 0.992 235 T CA 0.007 62.109 62.100 0.003 0.000 0.931 235 T CB 0.535 69.404 68.868 0.002 0.000 1.142 235 T HN 0.099 nan 8.240 nan 0.000 0.525 236 G N 0.832 109.635 108.800 0.005 0.000 2.175 236 G HA2 -0.245 3.716 3.960 0.001 0.000 0.244 236 G HA3 -0.245 3.716 3.960 0.001 0.000 0.244 236 G C 0.140 175.043 174.900 0.005 0.000 0.982 236 G CA -0.122 44.980 45.100 0.004 0.000 0.641 236 G HN 0.708 nan 8.290 nan 0.000 0.527 237 S N 1.928 117.632 115.700 0.007 0.000 2.489 237 S HA 0.502 4.972 4.470 0.001 0.000 0.277 237 S C -2.163 172.444 174.600 0.012 0.000 1.230 237 S CA -0.737 57.469 58.200 0.009 0.000 1.053 237 S CB 1.566 64.772 63.200 0.010 0.000 0.955 237 S HN 0.154 nan 8.310 nan 0.000 0.488 238 P HA 0.208 nan 4.420 nan 0.000 0.263 238 P C -1.103 176.209 177.300 0.020 0.000 1.345 238 P CA 0.400 63.507 63.100 0.012 0.000 1.119 238 P CB -0.054 31.650 31.700 0.007 0.000 1.363 239 L N 2.012 123.249 121.223 0.023 0.000 2.438 239 L HA 0.362 4.703 4.340 0.001 0.000 0.270 239 L C 0.334 177.223 176.870 0.032 0.000 0.972 239 L CA -0.660 54.199 54.840 0.032 0.000 0.831 239 L CB 2.235 44.313 42.059 0.032 0.000 1.273 239 L HN 0.182 nan 8.230 nan 0.000 0.405 240 S N 1.920 117.644 115.700 0.039 0.000 2.610 240 S HA 0.303 4.774 4.470 0.001 0.000 0.273 240 S C 1.003 175.630 174.600 0.045 0.000 1.274 240 S CA -0.758 57.465 58.200 0.038 0.000 1.023 240 S CB 1.862 65.085 63.200 0.038 0.000 0.962 240 S HN 0.336 nan 8.310 nan 0.000 0.523 241 V N 1.812 121.753 119.914 0.044 0.000 2.490 241 V HA -0.127 3.993 4.120 0.001 0.000 0.250 241 V C 1.998 178.131 176.094 0.065 0.000 1.061 241 V CA 2.134 64.466 62.300 0.053 0.000 1.064 241 V CB -0.928 30.926 31.823 0.052 0.000 0.670 241 V HN 0.852 nan 8.190 nan 0.000 0.461 242 D N 0.590 121.026 120.400 0.060 0.000 2.144 242 D HA -0.089 4.552 4.640 0.001 0.000 0.200 242 D C 2.199 178.542 176.300 0.073 0.000 0.978 242 D CA 1.507 55.547 54.000 0.065 0.000 0.833 242 D CB -0.469 40.361 40.800 0.050 0.000 0.961 242 D HN 0.474 nan 8.370 nan 0.000 0.470 243 G N 0.618 109.461 108.800 0.071 0.000 2.394 243 G HA2 -0.151 3.810 3.960 0.001 0.000 0.215 243 G HA3 -0.151 3.810 3.960 0.001 0.000 0.215 243 G C 1.774 176.720 174.900 0.077 0.000 1.165 243 G CA 0.154 45.306 45.100 0.087 0.000 0.784 243 G HN 0.250 nan 8.290 nan 0.000 0.535 244 I N 0.407 121.011 120.570 0.056 0.000 2.202 244 I HA -0.146 4.024 4.170 0.001 0.000 0.242 244 I C 2.765 178.881 176.117 -0.002 0.000 1.091 244 I CA 0.482 61.801 61.300 0.031 0.000 1.368 244 I CB -0.345 37.676 38.000 0.036 0.000 1.058 244 I HN 0.015 nan 8.210 nan 0.000 0.410 245 V N 1.230 121.167 119.914 0.038 0.000 2.261 245 V HA -0.236 3.885 4.120 0.001 0.000 0.246 245 V C 2.667 178.771 176.094 0.017 0.000 1.047 245 V CA 2.332 64.655 62.300 0.038 0.000 1.015 245 V CB -1.490 30.423 31.823 0.150 0.000 0.642 245 V HN 0.569 nan 8.190 nan 0.000 0.446 246 G N -0.767 108.099 108.800 0.111 0.000 2.469 246 G HA2 -0.275 3.686 3.960 0.001 0.000 0.220 246 G HA3 -0.275 3.686 3.960 0.001 0.000 0.220 246 G C 1.680 176.781 174.900 0.335 0.000 1.136 246 G CA 1.667 46.915 45.100 0.248 0.000 0.759 246 G HN 0.477 nan 8.290 nan 0.000 0.562 247 T N 0.238 114.871 114.554 0.132 0.000 2.708 247 T HA -0.173 4.177 4.350 0.001 0.000 0.266 247 T C 2.498 177.121 174.700 -0.128 0.000 1.037 247 T CA 1.352 63.474 62.100 0.037 0.000 1.146 247 T CB -0.497 68.384 68.868 0.022 0.000 0.865 247 T HN 0.378 nan 8.240 nan 0.000 0.435 248 C N 1.056 120.183 119.300 -0.289 0.000 2.425 248 C HA -0.013 4.447 4.460 0.001 0.000 0.277 248 C C 2.852 177.476 174.990 -0.611 0.000 1.280 248 C CA 0.190 58.837 59.018 -0.618 0.000 1.744 248 C CB -1.185 25.741 27.740 -1.358 0.000 1.989 248 C HN 0.367 nan 8.230 nan 0.000 0.491 249 V N -0.250 119.407 119.914 -0.428 0.000 2.427 249 V HA -0.234 3.887 4.120 0.001 0.000 0.248 249 V C 2.365 178.261 176.094 -0.331 0.000 1.051 249 V CA 2.173 64.295 62.300 -0.296 0.000 1.048 249 V CB -0.978 30.863 31.823 0.030 0.000 0.666 249 V HN 0.683 nan 8.190 nan 0.000 0.456 250 H N -0.085 118.587 119.070 -0.663 0.000 2.299 250 H HA -0.094 4.463 4.556 0.001 0.000 0.302 250 H C 2.316 177.213 175.328 -0.717 0.000 1.078 250 H CA 1.679 56.923 56.048 -1.341 0.000 1.323 250 H CB 0.095 28.859 29.762 -1.664 0.000 1.381 250 H HN 0.301 nan 8.280 nan 0.000 0.498 251 L N 0.417 121.351 121.223 -0.482 0.000 2.079 251 L HA -0.199 4.141 4.340 0.001 0.000 0.210 251 L C 2.690 179.401 176.870 -0.266 0.000 1.081 251 L CA 0.552 55.179 54.840 -0.356 0.000 0.752 251 L CB -0.341 41.644 42.059 -0.124 0.000 0.896 251 L HN 0.293 nan 8.230 nan 0.000 0.433 252 L N -0.011 121.069 121.223 -0.239 0.000 2.156 252 L HA -0.121 4.220 4.340 0.001 0.000 0.208 252 L C 2.492 179.261 176.870 -0.170 0.000 1.095 252 L CA 2.129 56.890 54.840 -0.132 0.000 0.770 252 L CB -0.436 41.590 42.059 -0.054 0.000 0.914 252 L HN 0.367 nan 8.230 nan 0.000 0.439 253 T N -4.588 109.800 114.554 -0.277 0.000 3.060 253 T HA 0.279 4.629 4.350 0.001 0.000 0.249 253 T C 1.733 176.291 174.700 -0.236 0.000 1.079 253 T CA 0.360 62.326 62.100 -0.223 0.000 1.013 253 T CB -0.139 68.598 68.868 -0.218 0.000 0.975 253 T HN 0.226 nan 8.240 nan 0.000 0.518 254 A N 2.059 124.658 122.820 -0.369 0.000 1.858 254 A HA 0.288 4.609 4.320 0.001 0.000 0.216 254 A C 2.601 180.065 177.584 -0.200 0.000 1.190 254 A CA 1.529 53.328 52.037 -0.398 0.000 0.617 254 A CB -1.533 17.102 19.000 -0.609 0.000 0.827 254 A HN 0.575 nan 8.150 nan 0.000 0.443 255 G N -1.923 106.789 108.800 -0.146 0.000 2.443 255 G HA2 -0.246 3.714 3.960 0.001 0.000 0.219 255 G HA3 -0.246 3.714 3.960 0.001 0.000 0.219 255 G C 1.548 176.441 174.900 -0.011 0.000 1.131 255 G CA 1.087 46.147 45.100 -0.067 0.000 0.775 255 G HN 0.732 nan 8.290 nan 0.000 0.547 256 H N 1.632 120.644 119.070 -0.096 0.000 2.456 256 H HA -0.056 4.501 4.556 0.001 0.000 0.296 256 H C 2.164 177.453 175.328 -0.066 0.000 1.079 256 H CA 1.615 57.621 56.048 -0.070 0.000 1.322 256 H CB 0.178 29.901 29.762 -0.066 0.000 1.388 256 H HN 0.644 nan 8.280 nan 0.000 0.538 257 E N -0.068 120.106 120.200 -0.044 0.000 2.474 257 E HA 0.016 4.367 4.350 0.001 0.000 0.195 257 E C 1.134 177.794 176.600 0.099 0.000 1.039 257 E CA 0.719 57.064 56.400 -0.092 0.000 0.881 257 E CB 0.335 29.794 29.700 -0.402 0.000 0.970 257 E HN 0.465 nan 8.360 nan 0.000 0.486 258 T N -3.011 111.584 114.554 0.067 0.000 3.409 258 T HA 0.045 4.396 4.350 0.001 0.000 0.242 258 T C 2.001 176.751 174.700 0.084 0.000 1.000 258 T CA 0.695 62.866 62.100 0.118 0.000 1.180 258 T CB -0.364 68.567 68.868 0.105 0.000 1.210 258 T HN -0.053 nan 8.240 nan 0.000 0.373 259 T N 2.679 117.266 114.554 0.056 0.000 2.720 259 T HA -0.101 4.249 4.350 0.001 0.000 0.268 259 T C 2.097 176.859 174.700 0.104 0.000 1.037 259 T CA 2.176 64.333 62.100 0.095 0.000 1.144 259 T CB -1.084 67.808 68.868 0.039 0.000 0.864 259 T HN 0.523 nan 8.240 nan 0.000 0.444 260 T N 2.625 117.178 114.554 -0.001 0.000 2.665 260 T HA -0.144 4.207 4.350 0.001 0.000 0.268 260 T C 2.043 176.716 174.700 -0.044 0.000 1.035 260 T CA 1.222 63.284 62.100 -0.063 0.000 1.151 260 T CB -0.421 68.319 68.868 -0.214 0.000 0.862 260 T HN 0.363 nan 8.240 nan 0.000 0.438 261 N N 0.656 119.339 118.700 -0.029 0.000 2.166 261 N HA -0.047 4.694 4.740 0.001 0.000 0.186 261 N C 1.600 177.112 175.510 0.003 0.000 1.019 261 N CA 0.810 53.843 53.050 -0.030 0.000 0.856 261 N CB -0.544 37.956 38.487 0.022 0.000 0.993 261 N HN 0.404 nan 8.380 nan 0.000 0.426 262 F N 1.997 121.935 119.950 -0.021 0.000 2.075 262 F HA -0.077 4.450 4.527 0.001 0.000 0.297 262 F C 2.104 177.908 175.800 0.008 0.000 1.113 262 F CA 1.130 59.126 58.000 -0.007 0.000 1.218 262 F CB -0.488 38.499 39.000 -0.022 0.000 0.984 262 F HN -0.097 nan 8.300 nan 0.000 0.472 263 L N 0.095 121.244 121.223 -0.123 0.000 2.046 263 L HA -0.198 4.142 4.340 0.001 0.000 0.208 263 L C 2.833 179.594 176.870 -0.182 0.000 1.077 263 L CA 1.260 56.012 54.840 -0.147 0.000 0.747 263 L CB -1.240 40.891 42.059 0.121 0.000 0.896 263 L HN 0.298 nan 8.230 nan 0.000 0.432 264 A N 0.004 122.741 122.820 -0.138 0.000 1.873 264 A HA -0.185 4.135 4.320 0.001 0.000 0.215 264 A C 2.306 179.777 177.584 -0.190 0.000 1.186 264 A CA 1.491 53.439 52.037 -0.149 0.000 0.616 264 A CB -0.304 18.596 19.000 -0.166 0.000 0.823 264 A HN 0.306 nan 8.150 nan 0.000 0.442 265 K N -0.256 120.027 120.400 -0.196 0.000 2.217 265 K HA 0.050 4.370 4.320 0.001 0.000 0.202 265 K C 2.184 178.685 176.600 -0.166 0.000 1.051 265 K CA 0.806 57.023 56.287 -0.118 0.000 0.952 265 K CB -0.233 32.262 32.500 -0.008 0.000 0.736 265 K HN 0.442 nan 8.250 nan 0.000 0.453 266 A N 1.163 123.760 122.820 -0.373 0.000 1.898 266 A HA -0.102 4.219 4.320 0.001 0.000 0.216 266 A C 2.343 179.810 177.584 -0.195 0.000 1.181 266 A CA 1.183 52.978 52.037 -0.402 0.000 0.620 266 A CB -0.522 18.047 19.000 -0.719 0.000 0.819 266 A HN 0.051 nan 8.150 nan 0.000 0.442 267 V N 0.126 119.938 119.914 -0.170 0.000 2.427 267 V HA -0.232 3.888 4.120 0.001 0.000 0.248 267 V C 2.543 178.585 176.094 -0.087 0.000 1.051 267 V CA 1.835 64.067 62.300 -0.113 0.000 1.048 267 V CB -0.683 31.072 31.823 -0.114 0.000 0.666 267 V HN 0.560 nan 8.190 nan 0.000 0.456 268 L N -0.603 120.562 121.223 -0.097 0.000 2.027 268 L HA -0.154 4.187 4.340 0.001 0.000 0.206 268 L C 2.644 179.548 176.870 0.057 0.000 1.074 268 L CA 1.917 56.722 54.840 -0.058 0.000 0.745 268 L CB -1.014 41.025 42.059 -0.034 0.000 0.898 268 L HN 0.323 nan 8.230 nan 0.000 0.433 269 T N 0.437 115.040 114.554 0.081 0.000 2.674 269 T HA -0.167 4.183 4.350 0.001 0.000 0.265 269 T C 1.969 176.751 174.700 0.138 0.000 1.039 269 T CA 1.304 63.503 62.100 0.165 0.000 1.150 269 T CB -0.280 68.638 68.868 0.083 0.000 0.864 269 T HN 0.183 nan 8.240 nan 0.000 0.427 270 L N 0.348 121.586 121.223 0.025 0.000 2.131 270 L HA -0.056 4.285 4.340 0.001 0.000 0.210 270 L C 2.828 179.725 176.870 0.044 0.000 1.092 270 L CA 1.240 56.092 54.840 0.021 0.000 0.759 270 L CB -0.484 41.560 42.059 -0.024 0.000 0.903 270 L HN 0.179 nan 8.230 nan 0.000 0.435 271 R N -0.076 120.448 120.500 0.040 0.000 2.148 271 R HA -0.045 4.296 4.340 0.001 0.000 0.223 271 R C 2.256 178.581 176.300 0.041 0.000 1.088 271 R CA 1.104 57.232 56.100 0.048 0.000 0.985 271 R CB -0.270 30.078 30.300 0.081 0.000 0.880 271 R HN 0.310 nan 8.270 nan 0.000 0.451 272 A N 0.368 123.212 122.820 0.041 0.000 2.123 272 A HA -0.031 4.290 4.320 0.001 0.000 0.214 272 A C 0.410 177.805 177.584 -0.315 0.000 1.152 272 A CA 0.602 52.591 52.037 -0.081 0.000 0.728 272 A CB 0.090 19.070 19.000 -0.033 0.000 0.814 272 A HN 0.256 nan 8.150 nan 0.000 0.464 273 H N -0.476 118.576 119.070 -0.030 0.000 2.336 273 H HA 0.243 4.800 4.556 0.001 0.000 0.230 273 H C 0.388 175.688 175.328 -0.046 0.000 1.426 273 H CA -0.547 55.467 56.048 -0.057 0.000 1.359 273 H CB 0.458 30.143 29.762 -0.129 0.000 1.555 273 H HN 0.235 nan 8.280 nan 0.000 0.512 274 R N 1.010 121.527 120.500 0.028 0.000 2.159 274 R HA -0.117 4.224 4.340 0.001 0.000 0.237 274 R C 1.420 177.732 176.300 0.021 0.000 1.131 274 R CA 1.154 57.265 56.100 0.019 0.000 0.982 274 R CB -0.080 30.223 30.300 0.004 0.000 0.868 274 R HN 0.673 nan 8.270 nan 0.000 0.453 275 D N -0.003 120.415 120.400 0.029 0.000 2.117 275 D HA -0.110 4.531 4.640 0.001 0.000 0.197 275 D C 1.824 178.134 176.300 0.017 0.000 0.987 275 D CA 1.034 55.048 54.000 0.024 0.000 0.829 275 D CB -0.566 40.253 40.800 0.031 0.000 0.961 275 D HN 0.069 nan 8.370 nan 0.000 0.460 276 V N 0.874 120.797 119.914 0.015 0.000 2.379 276 V HA -0.172 3.948 4.120 0.001 0.000 0.245 276 V C 2.664 178.748 176.094 -0.016 0.000 1.044 276 V CA 1.110 63.398 62.300 -0.020 0.000 1.036 276 V CB -0.737 31.044 31.823 -0.071 0.000 0.664 276 V HN 0.126 nan 8.190 nan 0.000 0.453 277 L N 1.036 122.257 121.223 -0.003 0.000 1.989 277 L HA -0.196 4.144 4.340 0.001 0.000 0.211 277 L C 2.041 178.909 176.870 -0.004 0.000 1.071 277 L CA 2.218 57.054 54.840 -0.006 0.000 0.749 277 L CB -1.078 40.982 42.059 0.001 0.000 0.890 277 L HN 0.290 nan 8.230 nan 0.000 0.431 278 D N -0.536 119.865 120.400 0.002 0.000 2.144 278 D HA -0.156 4.485 4.640 0.001 0.000 0.199 278 D C 2.160 178.463 176.300 0.005 0.000 0.984 278 D CA 1.092 55.093 54.000 0.003 0.000 0.834 278 D CB -0.099 40.705 40.800 0.006 0.000 0.955 278 D HN 0.431 nan 8.370 nan 0.000 0.465 279 E N 0.257 120.460 120.200 0.006 0.000 2.106 279 E HA -0.085 4.266 4.350 0.001 0.000 0.192 279 E C 2.391 178.995 176.600 0.007 0.000 0.984 279 E CA 0.180 56.586 56.400 0.011 0.000 0.806 279 E CB -0.190 29.520 29.700 0.016 0.000 0.750 279 E HN 0.346 nan 8.360 nan 0.000 0.458 280 L N 0.439 121.661 121.223 -0.002 0.000 2.056 280 L HA -0.170 4.171 4.340 0.001 0.000 0.207 280 L C 2.653 179.525 176.870 0.003 0.000 1.078 280 L CA 1.051 55.890 54.840 -0.002 0.000 0.749 280 L CB -0.149 41.906 42.059 -0.008 0.000 0.901 280 L HN 0.061 nan 8.230 nan 0.000 0.433 281 R N -0.693 119.807 120.500 0.000 0.000 2.081 281 R HA -0.159 4.181 4.340 0.001 0.000 0.235 281 R C 2.120 178.422 176.300 0.004 0.000 1.131 281 R CA 1.983 58.083 56.100 0.000 0.000 0.960 281 R CB -0.626 29.673 30.300 -0.003 0.000 0.856 281 R HN 0.479 nan 8.270 nan 0.000 0.436 282 T N -3.049 111.509 114.554 0.006 0.000 3.100 282 T HA 0.038 4.388 4.350 0.001 0.000 0.253 282 T C 0.713 175.421 174.700 0.012 0.000 1.118 282 T CA 0.446 62.551 62.100 0.009 0.000 1.058 282 T CB 0.367 69.241 68.868 0.010 0.000 0.953 282 T HN -0.050 nan 8.240 nan 0.000 0.515 283 T N 2.971 117.533 114.554 0.013 0.000 3.410 283 T HA 0.360 4.711 4.350 0.001 0.000 0.328 283 T C -2.292 172.418 174.700 0.016 0.000 1.567 283 T CA -0.970 61.141 62.100 0.017 0.000 1.626 283 T CB 1.448 70.330 68.868 0.024 0.000 0.939 283 T HN 0.002 nan 8.240 nan 0.000 0.656 284 P HA -0.175 nan 4.420 nan 0.000 0.216 284 P C 1.188 178.500 177.300 0.019 0.000 1.154 284 P CA 1.281 64.391 63.100 0.017 0.000 0.865 284 P CB 0.148 31.858 31.700 0.016 0.000 0.789 285 E N -0.538 119.674 120.200 0.019 0.000 2.401 285 E HA -0.115 4.235 4.350 0.001 0.000 0.199 285 E C 1.712 178.325 176.600 0.021 0.000 1.023 285 E CA 1.288 57.700 56.400 0.021 0.000 0.859 285 E CB -1.125 28.588 29.700 0.021 0.000 0.780 285 E HN 0.386 nan 8.360 nan 0.000 0.523 286 S N -0.894 114.817 115.700 0.019 0.000 2.558 286 S HA 0.001 4.472 4.470 0.001 0.000 0.217 286 S C 1.649 176.253 174.600 0.006 0.000 0.975 286 S CA 0.424 58.631 58.200 0.012 0.000 0.912 286 S CB -0.380 62.825 63.200 0.007 0.000 0.776 286 S HN 0.156 nan 8.310 nan 0.000 0.526 287 T N 3.773 118.337 114.554 0.017 0.000 2.653 287 T HA -0.079 4.272 4.350 0.001 0.000 0.268 287 T C -0.649 174.068 174.700 0.029 0.000 1.035 287 T CA 1.925 64.041 62.100 0.027 0.000 1.154 287 T CB -1.754 67.137 68.868 0.038 0.000 0.862 287 T HN 0.422 nan 8.240 nan 0.000 0.441 288 P HA -0.051 nan 4.420 nan 0.000 0.215 288 P C 1.598 178.907 177.300 0.015 0.000 1.157 288 P CA 1.472 64.584 63.100 0.021 0.000 0.874 288 P CB -0.241 31.471 31.700 0.019 0.000 0.790 289 A N -0.423 122.399 122.820 0.003 0.000 1.969 289 A HA -0.049 4.272 4.320 0.001 0.000 0.218 289 A C 2.279 179.843 177.584 -0.032 0.000 1.169 289 A CA 1.843 53.871 52.037 -0.016 0.000 0.635 289 A CB -1.534 17.445 19.000 -0.035 0.000 0.810 289 A HN 0.183 nan 8.150 nan 0.000 0.445 290 A N -0.440 122.364 122.820 -0.026 0.000 1.877 290 A HA -0.020 4.301 4.320 0.001 0.000 0.216 290 A C 2.203 179.809 177.584 0.036 0.000 1.186 290 A CA 1.770 53.792 52.037 -0.024 0.000 0.620 290 A CB -0.984 18.010 19.000 -0.010 0.000 0.822 290 A HN 0.380 nan 8.150 nan 0.000 0.443 291 V N 0.170 120.127 119.914 0.072 0.000 2.392 291 V HA -0.267 3.853 4.120 0.001 0.000 0.249 291 V C 2.605 178.727 176.094 0.046 0.000 1.059 291 V CA 2.512 64.882 62.300 0.117 0.000 1.051 291 V CB -0.712 31.134 31.823 0.037 0.000 0.658 291 V HN 0.776 nan 8.190 nan 0.000 0.455 292 E N 0.622 120.834 120.200 0.019 0.000 2.077 292 E HA -0.259 4.092 4.350 0.001 0.000 0.193 292 E C 2.085 178.685 176.600 -0.000 0.000 0.989 292 E CA 1.747 58.154 56.400 0.013 0.000 0.800 292 E CB -0.237 29.478 29.700 0.025 0.000 0.746 292 E HN 0.595 nan 8.360 nan 0.000 0.452 293 E N -0.071 120.120 120.200 -0.015 0.000 2.152 293 E HA -0.046 4.304 4.350 0.001 0.000 0.192 293 E C 1.939 178.529 176.600 -0.016 0.000 0.983 293 E CA 0.882 57.250 56.400 -0.053 0.000 0.818 293 E CB -0.293 29.345 29.700 -0.104 0.000 0.758 293 E HN 0.406 nan 8.360 nan 0.000 0.467 294 L N -0.252 121.006 121.223 0.058 0.000 2.141 294 L HA -0.115 4.226 4.340 0.001 0.000 0.209 294 L C 2.459 179.494 176.870 0.275 0.000 1.094 294 L CA 0.763 55.694 54.840 0.152 0.000 0.763 294 L CB -0.337 41.864 42.059 0.237 0.000 0.908 294 L HN 0.267 nan 8.230 nan 0.000 0.437 295 M N -0.690 119.052 119.600 0.236 0.000 2.132 295 M HA -0.182 4.299 4.480 0.001 0.000 0.263 295 M C 2.403 178.697 176.300 -0.011 0.000 1.065 295 M CA 1.543 56.900 55.300 0.094 0.000 1.122 295 M CB -0.945 31.575 32.600 -0.132 0.000 1.365 295 M HN 0.223 nan 8.290 nan 0.000 0.411 296 R N -0.911 119.554 120.500 -0.057 0.000 2.073 296 R HA -0.222 4.119 4.340 0.001 0.000 0.234 296 R C 2.267 178.469 176.300 -0.162 0.000 1.134 296 R CA 1.683 57.676 56.100 -0.177 0.000 0.952 296 R CB -0.649 29.463 30.300 -0.313 0.000 0.850 296 R HN 0.283 nan 8.270 nan 0.000 0.433 297 Y N 0.554 120.713 120.300 -0.234 0.000 2.128 297 Y HA -0.183 4.368 4.550 0.001 0.000 0.284 297 Y C 0.309 176.032 175.900 -0.295 0.000 1.154 297 Y CA 1.947 59.881 58.100 -0.276 0.000 1.149 297 Y CB 0.222 38.542 38.460 -0.233 0.000 0.976 297 Y HN 0.058 nan 8.280 nan 0.000 0.505 298 D N 0.316 120.697 120.400 -0.031 0.000 2.517 298 D HA 0.218 4.859 4.640 0.001 0.000 0.263 298 D C -2.965 173.413 176.300 0.129 0.000 1.233 298 D CA -1.842 52.172 54.000 0.024 0.000 0.849 298 D CB 1.001 41.872 40.800 0.119 0.000 1.261 298 D HN 0.031 nan 8.370 nan 0.000 0.516 299 P HA 0.215 nan 4.420 nan 0.000 0.271 299 P C -2.143 175.195 177.300 0.063 0.000 1.218 299 P CA -1.082 62.040 63.100 0.035 0.000 0.780 299 P CB 1.450 33.109 31.700 -0.068 0.000 0.901 300 P HA -0.096 nan 4.420 nan 0.000 0.215 300 P C 0.183 177.482 177.300 -0.002 0.000 1.157 300 P CA 1.179 64.325 63.100 0.076 0.000 0.863 300 P CB 0.062 31.808 31.700 0.076 0.000 0.787 301 V N 1.799 121.638 119.914 -0.126 0.000 2.364 301 V HA 0.101 4.222 4.120 0.001 0.000 0.272 301 V C 1.228 177.177 176.094 -0.242 0.000 1.036 301 V CA -0.033 62.093 62.300 -0.290 0.000 0.880 301 V CB 1.149 32.757 31.823 -0.359 0.000 0.991 301 V HN 0.045 nan 8.190 nan 0.000 0.460 302 Q N 2.998 122.646 119.800 -0.253 0.000 2.424 302 Q HA 0.388 4.728 4.340 0.001 0.000 0.204 302 Q C 0.495 176.341 176.000 -0.256 0.000 0.933 302 Q CA 0.515 56.178 55.803 -0.234 0.000 0.929 302 Q CB 1.197 29.793 28.738 -0.237 0.000 1.037 302 Q HN 0.877 nan 8.270 nan 0.000 0.511 303 A N 0.068 122.730 122.820 -0.263 0.000 2.597 303 A HA 0.578 4.899 4.320 0.001 0.000 0.292 303 A C -1.253 176.204 177.584 -0.211 0.000 1.057 303 A CA -0.588 51.315 52.037 -0.224 0.000 0.674 303 A CB 1.271 20.167 19.000 -0.173 0.000 1.278 303 A HN 0.032 nan 8.150 nan 0.000 0.416 304 V N -1.029 118.783 119.914 -0.171 0.000 2.760 304 V HA 0.936 5.056 4.120 0.001 0.000 0.309 304 V C -0.275 175.742 176.094 -0.128 0.000 1.077 304 V CA -0.077 62.141 62.300 -0.136 0.000 0.910 304 V CB 1.269 33.021 31.823 -0.119 0.000 1.008 304 V HN 1.428 nan 8.190 nan 0.000 0.424 305 T N 2.623 117.115 114.554 -0.103 0.000 2.925 305 T HA 0.862 5.212 4.350 0.001 0.000 0.285 305 T C -0.363 174.247 174.700 -0.151 0.000 1.021 305 T CA -0.869 61.135 62.100 -0.160 0.000 1.042 305 T CB 2.015 70.789 68.868 -0.157 0.000 1.037 305 T HN 0.849 nan 8.240 nan 0.000 0.481 306 R N 0.225 120.564 120.500 -0.269 0.000 2.855 306 R HA 0.500 4.840 4.340 0.001 0.000 0.266 306 R C -1.833 174.242 176.300 -0.374 0.000 1.034 306 R CA -0.768 55.218 56.100 -0.188 0.000 0.944 306 R CB 1.915 32.130 30.300 -0.141 0.000 1.219 306 R HN 0.784 nan 8.270 nan 0.000 0.474 307 W N -0.199 121.084 121.300 -0.029 0.000 2.839 307 W HA 0.602 5.263 4.660 0.001 0.000 0.334 307 W C -0.244 176.267 176.519 -0.014 0.000 1.064 307 W CA -0.672 56.699 57.345 0.045 0.000 1.236 307 W CB 1.905 31.466 29.460 0.168 0.000 1.405 307 W HN 0.668 nan 8.180 nan 0.000 0.478 308 A N 2.780 125.748 122.820 0.247 0.000 2.404 308 A HA 0.246 4.566 4.320 0.001 0.000 0.273 308 A C -0.316 177.475 177.584 0.344 0.000 1.144 308 A CA -0.048 52.081 52.037 0.153 0.000 0.806 308 A CB 0.103 19.158 19.000 0.092 0.000 1.080 308 A HN 0.717 nan 8.150 nan 0.000 0.509 309 Y N 0.611 120.971 120.300 0.100 0.000 2.490 309 Y HA 0.233 4.783 4.550 0.001 0.000 0.281 309 Y C 0.651 176.584 175.900 0.054 0.000 1.174 309 Y CA 0.009 58.157 58.100 0.079 0.000 1.295 309 Y CB 0.122 38.624 38.460 0.070 0.000 1.062 309 Y HN 0.588 nan 8.280 nan 0.000 0.522 310 E N -0.575 119.740 120.200 0.192 0.000 2.401 310 E HA 0.124 4.475 4.350 0.001 0.000 0.280 310 E C -1.254 175.384 176.600 0.064 0.000 1.039 310 E CA -0.665 55.800 56.400 0.109 0.000 0.814 310 E CB 1.520 31.273 29.700 0.088 0.000 1.275 310 E HN 0.046 nan 8.360 nan 0.000 0.448 311 D N 1.710 122.136 120.400 0.043 0.000 2.472 311 D HA 0.164 4.804 4.640 0.001 0.000 0.237 311 D C 0.208 176.502 176.300 -0.009 0.000 1.141 311 D CA 0.826 54.834 54.000 0.013 0.000 0.875 311 D CB 0.826 41.634 40.800 0.012 0.000 1.192 311 D HN 0.227 nan 8.370 nan 0.000 0.450 312 I N 0.932 121.475 120.570 -0.046 0.000 2.894 312 I HA 0.303 4.473 4.170 0.001 0.000 0.302 312 I C -0.163 175.907 176.117 -0.080 0.000 1.188 312 I CA -0.915 60.349 61.300 -0.060 0.000 1.014 312 I CB 2.633 40.587 38.000 -0.077 0.000 1.242 312 I HN 0.064 nan 8.210 nan 0.000 0.430 313 R N 3.278 123.744 120.500 -0.057 0.000 2.514 313 R HA 0.814 5.155 4.340 0.001 0.000 0.301 313 R C -1.855 174.416 176.300 -0.048 0.000 0.962 313 R CA -0.450 55.623 56.100 -0.044 0.000 0.882 313 R CB 1.375 31.663 30.300 -0.021 0.000 1.143 313 R HN 0.446 nan 8.270 nan 0.000 0.452 314 L N 3.140 124.341 121.223 -0.037 0.000 2.549 314 L HA 0.530 4.870 4.340 0.001 0.000 0.259 314 L C 0.329 177.189 176.870 -0.017 0.000 0.934 314 L CA 0.906 55.718 54.840 -0.047 0.000 0.865 314 L CB 1.977 43.978 42.059 -0.097 0.000 1.352 314 L HN 0.804 nan 8.230 nan 0.000 0.410 315 G N 3.238 112.030 108.800 -0.013 0.000 2.596 315 G HA2 -0.292 3.669 3.960 0.001 0.000 0.304 315 G HA3 -0.292 3.669 3.960 0.001 0.000 0.304 315 G C 0.267 175.201 174.900 0.057 0.000 1.189 315 G CA 0.552 45.656 45.100 0.007 0.000 0.986 315 G HN 0.635 nan 8.290 nan 0.000 0.548 316 D N 1.093 121.577 120.400 0.139 0.000 2.440 316 D HA 0.184 4.824 4.640 0.001 0.000 0.216 316 D C 0.402 176.801 176.300 0.165 0.000 1.150 316 D CA 0.075 54.151 54.000 0.126 0.000 0.832 316 D CB -0.004 40.859 40.800 0.105 0.000 0.992 316 D HN 0.571 nan 8.370 nan 0.000 0.502 317 H N 1.840 120.902 119.070 -0.013 0.000 2.527 317 H HA 0.113 4.669 4.556 0.001 0.000 0.321 317 H C 0.045 175.320 175.328 -0.088 0.000 1.087 317 H CA -0.240 55.792 56.048 -0.027 0.000 1.337 317 H CB 1.406 31.149 29.762 -0.032 0.000 1.440 317 H HN 0.064 nan 8.280 nan 0.000 0.490 318 D N 4.882 125.280 120.400 -0.003 0.000 2.467 318 D HA 0.154 4.795 4.640 0.001 0.000 0.220 318 D C 0.088 176.323 176.300 -0.107 0.000 1.103 318 D CA -0.368 53.606 54.000 -0.043 0.000 0.886 318 D CB 0.930 41.716 40.800 -0.023 0.000 1.025 318 D HN 0.357 nan 8.370 nan 0.000 0.514 319 I N 3.526 123.967 120.570 -0.216 0.000 2.301 319 I HA 0.135 4.306 4.170 0.001 0.000 0.292 319 I C -1.894 174.135 176.117 -0.146 0.000 1.046 319 I CA -1.917 59.145 61.300 -0.396 0.000 1.282 319 I CB 1.076 38.675 38.000 -0.668 0.000 1.409 319 I HN 0.062 nan 8.210 nan 0.000 0.484 320 P HA -0.044 nan 4.420 nan 0.000 0.269 320 P C -0.526 176.821 177.300 0.078 0.000 1.215 320 P CA -0.403 62.727 63.100 0.051 0.000 0.780 320 P CB 0.490 32.252 31.700 0.104 0.000 0.898 321 R N 2.081 122.633 120.500 0.086 0.000 2.399 321 R HA 0.240 4.581 4.340 0.001 0.000 0.324 321 R C 0.692 177.088 176.300 0.161 0.000 1.030 321 R CA 0.882 57.054 56.100 0.121 0.000 0.984 321 R CB -1.329 29.033 30.300 0.103 0.000 0.961 321 R HN 0.814 nan 8.270 nan 0.000 0.433 322 G N 2.392 111.333 108.800 0.233 0.000 2.421 322 G HA2 -0.214 3.747 3.960 0.001 0.000 0.188 322 G HA3 -0.214 3.747 3.960 0.001 0.000 0.188 322 G C -0.239 174.919 174.900 0.431 0.000 1.001 322 G CA -0.046 45.231 45.100 0.295 0.000 0.693 322 G HN 0.626 nan 8.290 nan 0.000 0.479 323 S N 0.543 116.441 115.700 0.330 0.000 2.573 323 S HA 0.449 4.919 4.470 0.001 0.000 0.277 323 S C 0.545 175.260 174.600 0.191 0.000 1.346 323 S CA -0.049 58.345 58.200 0.323 0.000 1.034 323 S CB 1.260 64.705 63.200 0.407 0.000 0.879 323 S HN 0.557 nan 8.310 nan 0.000 0.528 324 R N 1.402 121.826 120.500 -0.126 0.000 2.265 324 R HA 0.466 4.807 4.340 0.001 0.000 0.319 324 R C -1.539 174.504 176.300 -0.428 0.000 1.006 324 R CA -0.344 55.289 56.100 -0.778 0.000 0.880 324 R CB 0.532 30.064 30.300 -1.280 0.000 1.077 324 R HN 0.419 nan 8.270 nan 0.000 0.454 325 V N 5.606 125.265 119.914 -0.425 0.000 2.384 325 V HA 0.302 4.423 4.120 0.001 0.000 0.287 325 V C -0.417 175.482 176.094 -0.325 0.000 1.020 325 V CA -0.728 61.406 62.300 -0.278 0.000 0.850 325 V CB 1.789 33.502 31.823 -0.183 0.000 0.987 325 V HN 0.498 nan 8.190 nan 0.000 0.436 326 V N 4.519 124.232 119.914 -0.334 0.000 2.347 326 V HA 0.633 4.753 4.120 0.001 0.000 0.280 326 V C 0.519 176.480 176.094 -0.222 0.000 1.021 326 V CA -0.581 61.562 62.300 -0.262 0.000 0.847 326 V CB 1.638 33.336 31.823 -0.208 0.000 0.990 326 V HN 0.950 nan 8.190 nan 0.000 0.444 327 A N 6.632 129.329 122.820 -0.204 0.000 2.310 327 A HA 0.664 4.985 4.320 0.001 0.000 0.300 327 A C -0.233 177.199 177.584 -0.253 0.000 1.269 327 A CA -0.331 51.577 52.037 -0.216 0.000 0.909 327 A CB -0.071 18.823 19.000 -0.177 0.000 1.144 327 A HN 0.853 nan 8.150 nan 0.000 0.540 328 L N 4.809 125.824 121.223 -0.347 0.000 2.328 328 L HA 0.157 4.497 4.340 0.001 0.000 0.280 328 L C 0.981 177.634 176.870 -0.362 0.000 1.111 328 L CA -0.294 54.288 54.840 -0.431 0.000 0.909 328 L CB 0.328 41.961 42.059 -0.710 0.000 1.277 328 L HN 0.809 nan 8.230 nan 0.000 0.433 329 L N 2.145 123.201 121.223 -0.278 0.000 2.083 329 L HA -0.117 4.224 4.340 0.001 0.000 0.209 329 L C 2.463 179.234 176.870 -0.166 0.000 1.083 329 L CA 1.497 56.220 54.840 -0.195 0.000 0.752 329 L CB -0.607 41.348 42.059 -0.174 0.000 0.899 329 L HN 0.787 nan 8.230 nan 0.000 0.433 330 G N -1.069 107.593 108.800 -0.230 0.000 2.422 330 G HA2 -0.254 3.707 3.960 0.001 0.000 0.218 330 G HA3 -0.254 3.707 3.960 0.001 0.000 0.218 330 G C 1.823 176.683 174.900 -0.068 0.000 1.140 330 G CA 0.959 46.025 45.100 -0.057 0.000 0.775 330 G HN 0.346 nan 8.290 nan 0.000 0.545 331 S N 0.569 115.970 115.700 -0.499 0.000 2.371 331 S HA 0.116 4.587 4.470 0.001 0.000 0.224 331 S C 2.740 177.348 174.600 0.013 0.000 1.029 331 S CA 1.484 59.499 58.200 -0.308 0.000 0.978 331 S CB -0.413 62.486 63.200 -0.502 0.000 0.833 331 S HN 0.499 nan 8.310 nan 0.000 0.466 332 A N 2.054 124.867 122.820 -0.012 0.000 1.877 332 A HA -0.092 4.228 4.320 0.001 0.000 0.216 332 A C 1.918 179.724 177.584 0.371 0.000 1.186 332 A CA 1.844 53.978 52.037 0.162 0.000 0.620 332 A CB -0.988 18.034 19.000 0.036 0.000 0.822 332 A HN 0.590 nan 8.150 nan 0.000 0.443 333 N N -0.354 118.472 118.700 0.209 0.000 2.519 333 N HA -0.062 4.678 4.740 0.001 0.000 0.186 333 N C 0.881 176.361 175.510 -0.051 0.000 1.062 333 N CA 0.671 53.761 53.050 0.067 0.000 0.910 333 N CB -0.074 38.352 38.487 -0.102 0.000 0.958 333 N HN 0.363 nan 8.380 nan 0.000 0.445 334 R N 0.146 120.718 120.500 0.120 0.000 2.613 334 R HA 0.128 4.469 4.340 0.001 0.000 0.361 334 R C -0.543 175.896 176.300 0.232 0.000 1.072 334 R CA -0.276 55.891 56.100 0.112 0.000 1.089 334 R CB 0.008 30.358 30.300 0.084 0.000 1.343 334 R HN 0.063 nan 8.270 nan 0.000 0.571 335 D N 2.978 123.577 120.400 0.332 0.000 2.336 335 D HA 0.069 4.710 4.640 0.001 0.000 0.249 335 D C -1.232 175.193 176.300 0.208 0.000 1.213 335 D CA -2.135 52.022 54.000 0.262 0.000 0.870 335 D CB 1.521 42.488 40.800 0.278 0.000 1.076 335 D HN -0.014 nan 8.370 nan 0.000 0.483 336 P HA -0.130 nan 4.420 nan 0.000 0.226 336 P C 0.851 178.172 177.300 0.034 0.000 1.146 336 P CA 0.568 63.728 63.100 0.101 0.000 0.773 336 P CB 0.252 32.005 31.700 0.089 0.000 0.772 337 A N -0.163 122.666 122.820 0.017 0.000 2.067 337 A HA -0.074 4.247 4.320 0.001 0.000 0.217 337 A C 2.378 179.873 177.584 -0.149 0.000 1.156 337 A CA 1.276 53.293 52.037 -0.034 0.000 0.683 337 A CB -0.660 18.340 19.000 0.001 0.000 0.808 337 A HN 0.111 nan 8.150 nan 0.000 0.455 338 R N -1.988 118.347 120.500 -0.275 0.000 2.225 338 R HA 0.279 4.619 4.340 0.001 0.000 0.194 338 R C -0.969 174.837 176.300 -0.824 0.000 0.949 338 R CA 0.425 56.105 56.100 -0.701 0.000 1.088 338 R CB 0.078 29.612 30.300 -1.277 0.000 1.106 338 R HN 0.244 nan 8.270 nan 0.000 0.566 339 F N 2.159 122.043 119.950 -0.110 0.000 2.434 339 F HA 0.508 5.035 4.527 0.001 0.000 0.367 339 F C -2.182 173.605 175.800 -0.022 0.000 1.093 339 F CA -3.124 54.837 58.000 -0.064 0.000 1.085 339 F CB 1.606 40.579 39.000 -0.045 0.000 1.322 339 F HN -0.140 nan 8.300 nan 0.000 0.452 340 P HA 0.027 nan 4.420 nan 0.000 0.265 340 P C -0.376 176.984 177.300 0.100 0.000 1.193 340 P CA 0.406 63.552 63.100 0.077 0.000 0.765 340 P CB 0.399 32.125 31.700 0.044 0.000 0.823 341 D N 2.830 123.283 120.400 0.087 0.000 2.737 341 D HA -0.130 4.510 4.640 0.001 0.000 0.238 341 D C -1.184 175.178 176.300 0.104 0.000 1.157 341 D CA 0.256 54.308 54.000 0.086 0.000 0.694 341 D CB -0.686 40.158 40.800 0.073 0.000 1.021 341 D HN 0.384 nan 8.370 nan 0.000 0.420 342 P HA -0.172 nan 4.420 nan 0.000 0.218 342 P C 0.799 178.149 177.300 0.083 0.000 1.146 342 P CA 1.074 64.239 63.100 0.109 0.000 0.813 342 P CB 0.353 32.130 31.700 0.129 0.000 0.778 343 D N -0.586 119.881 120.400 0.111 0.000 2.340 343 D HA 0.055 4.695 4.640 0.001 0.000 0.220 343 D C 0.512 176.976 176.300 0.274 0.000 1.039 343 D CA 0.185 54.291 54.000 0.176 0.000 0.866 343 D CB 0.271 41.154 40.800 0.140 0.000 0.913 343 D HN 0.090 nan 8.370 nan 0.000 0.523 344 V N 1.846 121.852 119.914 0.153 0.000 2.498 344 V HA 0.091 4.212 4.120 0.001 0.000 0.279 344 V C 0.216 176.270 176.094 -0.067 0.000 1.048 344 V CA -0.792 61.552 62.300 0.073 0.000 0.967 344 V CB 1.812 33.669 31.823 0.057 0.000 0.988 344 V HN -0.027 nan 8.190 nan 0.000 0.473 345 L N 5.125 126.151 121.223 -0.329 0.000 2.385 345 L HA 0.409 4.750 4.340 0.001 0.000 0.285 345 L C -0.215 176.490 176.870 -0.276 0.000 1.125 345 L CA 0.369 54.877 54.840 -0.553 0.000 0.890 345 L CB 0.217 41.632 42.059 -1.074 0.000 1.251 345 L HN 0.710 nan 8.230 nan 0.000 0.445 346 D N 3.046 123.344 120.400 -0.170 0.000 2.464 346 D HA 0.107 4.748 4.640 0.001 0.000 0.243 346 D C 1.000 177.212 176.300 -0.145 0.000 1.104 346 D CA -0.386 53.554 54.000 -0.100 0.000 0.883 346 D CB 1.305 42.099 40.800 -0.009 0.000 1.050 346 D HN 0.310 nan 8.370 nan 0.000 0.524 347 V N 2.270 122.025 119.914 -0.266 0.000 3.383 347 V HA -0.037 4.084 4.120 0.001 0.000 0.272 347 V C 0.859 176.698 176.094 -0.426 0.000 1.181 347 V CA 1.063 63.157 62.300 -0.343 0.000 1.171 347 V CB -0.804 30.782 31.823 -0.396 0.000 0.800 347 V HN 0.523 nan 8.190 nan 0.000 0.515 348 H N 0.424 119.492 119.070 -0.005 0.000 2.551 348 H HA 0.371 4.927 4.556 0.001 0.000 0.271 348 H C 0.948 176.287 175.328 0.019 0.000 0.984 348 H CA -0.231 55.822 56.048 0.007 0.000 1.164 348 H CB 0.158 29.923 29.762 0.005 0.000 1.437 348 H HN 0.525 nan 8.280 nan 0.000 0.550 349 R N 0.755 121.299 120.500 0.074 0.000 2.738 349 R HA 0.340 4.680 4.340 0.001 0.000 0.268 349 R C 0.414 176.765 176.300 0.084 0.000 1.062 349 R CA -0.155 55.999 56.100 0.090 0.000 1.158 349 R CB 0.633 30.993 30.300 0.100 0.000 1.046 349 R HN 0.092 nan 8.270 nan 0.000 0.493 350 A N 1.568 124.440 122.820 0.088 0.000 2.477 350 A HA 0.414 4.735 4.320 0.001 0.000 0.246 350 A C 0.273 177.911 177.584 0.089 0.000 1.078 350 A CA -0.074 52.007 52.037 0.073 0.000 0.770 350 A CB 0.331 19.362 19.000 0.052 0.000 1.011 350 A HN 0.792 nan 8.150 nan 0.000 0.494 351 A N 1.595 124.459 122.820 0.073 0.000 2.280 351 A HA 0.573 4.893 4.320 0.001 0.000 0.268 351 A C 0.697 178.338 177.584 0.096 0.000 1.111 351 A CA 0.090 52.176 52.037 0.082 0.000 0.814 351 A CB -0.062 18.975 19.000 0.062 0.000 1.093 351 A HN 1.145 nan 8.150 nan 0.000 0.498 352 E N -1.486 118.782 120.200 0.113 0.000 2.513 352 E HA -0.163 4.187 4.350 0.001 0.000 0.257 352 E C 0.473 177.170 176.600 0.162 0.000 1.098 352 E CA 0.827 57.302 56.400 0.124 0.000 0.752 352 E CB -0.934 28.810 29.700 0.075 0.000 1.324 352 E HN 0.652 nan 8.360 nan 0.000 0.403 353 R N -0.732 119.903 120.500 0.226 0.000 2.243 353 R HA 0.051 4.391 4.340 0.001 0.000 0.193 353 R C 0.869 177.470 176.300 0.501 0.000 0.933 353 R CA 0.900 57.186 56.100 0.311 0.000 1.105 353 R CB -0.375 30.081 30.300 0.261 0.000 1.169 353 R HN 0.375 nan 8.270 nan 0.000 0.599 354 Q N 1.724 121.775 119.800 0.418 0.000 2.349 354 Q HA 0.101 4.442 4.340 0.001 0.000 0.287 354 Q C 0.675 176.832 176.000 0.263 0.000 1.044 354 Q CA 0.181 56.178 55.803 0.324 0.000 0.918 354 Q CB 0.578 29.338 28.738 0.036 0.000 1.242 354 Q HN 0.072 nan 8.270 nan 0.000 0.405 355 V N 0.181 120.222 119.914 0.211 0.000 3.252 355 V HA 0.373 4.493 4.120 0.001 0.000 0.350 355 V C 1.168 177.257 176.094 -0.009 0.000 1.329 355 V CA 0.334 62.693 62.300 0.098 0.000 1.258 355 V CB -0.473 31.347 31.823 -0.005 0.000 1.208 355 V HN 0.890 nan 8.190 nan 0.000 0.462 356 G N 0.270 109.021 108.800 -0.081 0.000 2.471 356 G HA2 -0.123 3.838 3.960 0.001 0.000 0.219 356 G HA3 -0.123 3.838 3.960 0.001 0.000 0.219 356 G C 0.815 175.490 174.900 -0.374 0.000 1.125 356 G CA 0.697 45.640 45.100 -0.261 0.000 0.775 356 G HN 0.584 nan 8.290 nan 0.000 0.548 357 F N 0.993 120.854 119.950 -0.149 0.000 2.639 357 F HA 0.437 4.964 4.527 0.001 0.000 0.302 357 F C 1.559 177.120 175.800 -0.399 0.000 1.097 357 F CA -0.076 57.704 58.000 -0.367 0.000 1.294 357 F CB 0.381 39.016 39.000 -0.608 0.000 1.027 357 F HN 0.354 nan 8.300 nan 0.000 0.550 358 G N 0.922 109.711 108.800 -0.019 0.000 2.615 358 G HA2 -0.139 3.822 3.960 0.001 0.000 0.218 358 G HA3 -0.139 3.822 3.960 0.001 0.000 0.218 358 G C -1.323 173.698 174.900 0.200 0.000 1.339 358 G CA -0.341 44.776 45.100 0.030 0.000 0.884 358 G HN 0.432 nan 8.290 nan 0.000 0.559 359 L N -0.612 120.731 121.223 0.200 0.000 2.666 359 L HA 0.670 5.011 4.340 0.001 0.000 0.259 359 L C 0.484 177.427 176.870 0.122 0.000 0.919 359 L CA 1.035 55.997 54.840 0.203 0.000 0.927 359 L CB 1.382 43.487 42.059 0.078 0.000 1.423 359 L HN 3.029 nan 8.230 nan 0.000 0.426 360 G N 3.129 111.988 108.800 0.099 0.000 2.416 360 G HA2 -0.168 3.793 3.960 0.001 0.000 0.203 360 G HA3 -0.168 3.793 3.960 0.001 0.000 0.203 360 G C 0.479 175.402 174.900 0.037 0.000 1.227 360 G CA -0.063 45.055 45.100 0.030 0.000 1.041 360 G HN 1.411 nan 8.290 nan 0.000 0.546 361 I N -2.324 118.214 120.570 -0.053 0.000 2.454 361 I HA 0.046 4.217 4.170 0.001 0.000 0.254 361 I C 1.818 177.956 176.117 0.034 0.000 1.156 361 I CA 2.092 63.359 61.300 -0.055 0.000 1.433 361 I CB -0.414 37.485 38.000 -0.169 0.000 1.082 361 I HN 0.484 nan 8.210 nan 0.000 0.432 362 H N -0.777 118.355 119.070 0.102 0.000 2.519 362 H HA 0.176 4.733 4.556 0.001 0.000 0.289 362 H C -0.245 175.117 175.328 0.057 0.000 1.040 362 H CA -0.694 55.372 56.048 0.029 0.000 1.165 362 H CB -0.035 29.681 29.762 -0.077 0.000 1.462 362 H HN 0.316 nan 8.280 nan 0.000 0.555 363 Y N 1.398 121.750 120.300 0.087 0.000 2.810 363 Y HA -0.132 4.418 4.550 0.001 0.000 0.332 363 Y C 0.582 176.498 175.900 0.026 0.000 1.243 363 Y CA -0.848 57.282 58.100 0.051 0.000 1.537 363 Y CB 0.070 38.542 38.460 0.020 0.000 1.265 363 Y HN 0.326 nan 8.280 nan 0.000 0.572 364 C N 8.576 127.558 119.300 -0.530 0.000 1.986 364 C HA -0.145 4.316 4.460 0.001 0.000 0.404 364 C C 1.777 176.590 174.990 -0.295 0.000 1.551 364 C CA 0.226 59.008 59.018 -0.394 0.000 1.457 364 C CB -1.844 25.686 27.740 -0.350 0.000 2.639 364 C HN 1.066 nan 8.230 nan 0.000 0.590 365 L N 6.026 127.124 121.223 -0.208 0.000 2.156 365 L HA 0.225 4.566 4.340 0.001 0.000 0.208 365 L C 2.121 178.762 176.870 -0.383 0.000 1.095 365 L CA 2.392 57.115 54.840 -0.196 0.000 0.770 365 L CB -0.470 41.487 42.059 -0.169 0.000 0.914 365 L HN 0.854 nan 8.230 nan 0.000 0.439 366 G N -1.866 106.624 108.800 -0.516 0.000 3.284 366 G HA2 0.215 4.176 3.960 0.001 0.000 0.236 366 G HA3 0.215 4.176 3.960 0.001 0.000 0.236 366 G C 1.460 176.100 174.900 -0.434 0.000 1.158 366 G CA 0.381 45.114 45.100 -0.610 0.000 0.774 366 G HN 0.536 nan 8.290 nan 0.000 0.545 367 A N 0.757 123.249 122.820 -0.546 0.000 1.940 367 A HA -0.164 4.157 4.320 0.001 0.000 0.221 367 A C 2.490 179.700 177.584 -0.624 0.000 1.190 367 A CA 2.652 54.075 52.037 -1.024 0.000 0.647 367 A CB -0.795 17.501 19.000 -1.174 0.000 0.821 367 A HN 0.299 nan 8.150 nan 0.000 0.457 368 T N -0.429 113.935 114.554 -0.317 0.000 2.737 368 T HA -0.084 4.267 4.350 0.001 0.000 0.265 368 T C 1.849 176.488 174.700 -0.102 0.000 1.038 368 T CA 1.381 63.387 62.100 -0.158 0.000 1.144 368 T CB -0.352 68.482 68.868 -0.056 0.000 0.866 368 T HN 0.358 nan 8.240 nan 0.000 0.434 369 L N 1.444 122.616 121.223 -0.085 0.000 2.046 369 L HA 0.105 4.445 4.340 0.001 0.000 0.208 369 L C 2.590 179.429 176.870 -0.052 0.000 1.077 369 L CA 1.826 56.651 54.840 -0.025 0.000 0.747 369 L CB -0.926 41.144 42.059 0.017 0.000 0.896 369 L HN 0.215 nan 8.230 nan 0.000 0.432 370 A N -0.422 122.342 122.820 -0.094 0.000 1.902 370 A HA -0.242 4.079 4.320 0.001 0.000 0.217 370 A C 2.542 180.113 177.584 -0.022 0.000 1.181 370 A CA 1.772 53.791 52.037 -0.031 0.000 0.623 370 A CB -0.671 18.367 19.000 0.064 0.000 0.818 370 A HN 0.500 nan 8.150 nan 0.000 0.443 371 R N -0.502 119.977 120.500 -0.035 0.000 2.081 371 R HA -0.118 4.223 4.340 0.001 0.000 0.235 371 R C 2.295 178.578 176.300 -0.029 0.000 1.131 371 R CA 1.389 57.469 56.100 -0.032 0.000 0.960 371 R CB -0.354 29.925 30.300 -0.036 0.000 0.856 371 R HN 0.472 nan 8.270 nan 0.000 0.436 372 A N 0.772 123.580 122.820 -0.020 0.000 1.898 372 A HA -0.158 4.163 4.320 0.001 0.000 0.216 372 A C 1.856 179.450 177.584 0.016 0.000 1.181 372 A CA 1.443 53.482 52.037 0.002 0.000 0.620 372 A CB -0.344 18.659 19.000 0.004 0.000 0.819 372 A HN 0.452 nan 8.150 nan 0.000 0.442 373 E N -0.258 119.948 120.200 0.010 0.000 2.150 373 E HA -0.063 4.287 4.350 0.001 0.000 0.193 373 E C 2.284 178.922 176.600 0.064 0.000 0.985 373 E CA 0.763 57.176 56.400 0.021 0.000 0.814 373 E CB -0.241 29.460 29.700 0.001 0.000 0.752 373 E HN 0.626 nan 8.360 nan 0.000 0.466 374 A N 1.634 124.483 122.820 0.048 0.000 1.858 374 A HA -0.242 4.079 4.320 0.001 0.000 0.216 374 A C 1.949 179.636 177.584 0.172 0.000 1.190 374 A CA 1.523 53.632 52.037 0.119 0.000 0.617 374 A CB -0.429 18.443 19.000 -0.214 0.000 0.827 374 A HN 0.149 nan 8.150 nan 0.000 0.443 375 E N -0.240 120.012 120.200 0.087 0.000 2.051 375 E HA -0.153 4.197 4.350 0.001 0.000 0.192 375 E C 1.934 178.594 176.600 0.100 0.000 0.991 375 E CA 1.371 57.825 56.400 0.090 0.000 0.799 375 E CB -0.338 29.392 29.700 0.050 0.000 0.748 375 E HN 0.681 nan 8.360 nan 0.000 0.449 376 I N 0.943 121.566 120.570 0.088 0.000 2.315 376 I HA -0.154 4.016 4.170 0.001 0.000 0.248 376 I C 2.519 178.723 176.117 0.145 0.000 1.117 376 I CA 1.140 62.496 61.300 0.092 0.000 1.404 376 I CB -0.441 37.599 38.000 0.067 0.000 1.071 376 I HN 0.161 nan 8.210 nan 0.000 0.419 377 G N 0.815 109.725 108.800 0.184 0.000 2.403 377 G HA2 -0.193 3.768 3.960 0.001 0.000 0.216 377 G HA3 -0.193 3.768 3.960 0.001 0.000 0.216 377 G C 1.621 176.731 174.900 0.350 0.000 1.154 377 G CA 0.229 45.534 45.100 0.341 0.000 0.784 377 G HN 0.210 nan 8.290 nan 0.000 0.538 378 L N 0.664 122.030 121.223 0.238 0.000 2.027 378 L HA 0.135 4.476 4.340 0.001 0.000 0.206 378 L C 2.679 179.600 176.870 0.084 0.000 1.074 378 L CA 1.794 56.727 54.840 0.156 0.000 0.745 378 L CB -0.496 41.666 42.059 0.171 0.000 0.898 378 L HN 0.167 nan 8.230 nan 0.000 0.433 379 R N 0.297 120.851 120.500 0.090 0.000 2.081 379 R HA -0.060 4.281 4.340 0.001 0.000 0.235 379 R C 2.116 178.439 176.300 0.038 0.000 1.131 379 R CA 1.731 57.864 56.100 0.054 0.000 0.960 379 R CB -1.073 29.261 30.300 0.057 0.000 0.856 379 R HN 0.477 nan 8.270 nan 0.000 0.436 380 A N 0.568 123.431 122.820 0.072 0.000 1.883 380 A HA -0.117 4.203 4.320 0.001 0.000 0.217 380 A C 2.341 179.881 177.584 -0.073 0.000 1.186 380 A CA 1.635 53.700 52.037 0.048 0.000 0.624 380 A CB -0.693 18.412 19.000 0.176 0.000 0.822 380 A HN 0.355 nan 8.150 nan 0.000 0.444 381 L N -0.706 120.427 121.223 -0.150 0.000 2.017 381 L HA -0.205 4.136 4.340 0.001 0.000 0.208 381 L C 2.643 179.431 176.870 -0.136 0.000 1.073 381 L CA 1.251 55.933 54.840 -0.264 0.000 0.745 381 L CB -0.627 41.264 42.059 -0.280 0.000 0.894 381 L HN 0.392 nan 8.230 nan 0.000 0.432 382 L N -0.466 120.715 121.223 -0.070 0.000 2.012 382 L HA -0.245 4.095 4.340 0.001 0.000 0.210 382 L C 2.177 179.024 176.870 -0.038 0.000 1.073 382 L CA 1.285 56.099 54.840 -0.043 0.000 0.748 382 L CB -0.639 41.410 42.059 -0.017 0.000 0.891 382 L HN 0.300 nan 8.230 nan 0.000 0.431 383 D N -0.351 120.031 120.400 -0.029 0.000 2.234 383 D HA -0.068 4.572 4.640 0.001 0.000 0.205 383 D C 2.097 178.378 176.300 -0.032 0.000 0.962 383 D CA 1.288 55.275 54.000 -0.021 0.000 0.855 383 D CB -0.101 40.696 40.800 -0.006 0.000 0.951 383 D HN 0.349 nan 8.370 nan 0.000 0.500 384 G N 0.114 108.881 108.800 -0.056 0.000 2.539 384 G HA2 0.061 4.022 3.960 0.001 0.000 0.215 384 G HA3 0.061 4.022 3.960 0.001 0.000 0.215 384 G C 0.822 175.679 174.900 -0.073 0.000 1.141 384 G CA -0.059 45.001 45.100 -0.065 0.000 0.806 384 G HN 0.219 nan 8.290 nan 0.000 0.533 385 I N 1.184 121.702 120.570 -0.086 0.000 2.555 385 I HA 0.231 4.401 4.170 0.001 0.000 0.275 385 I C -1.929 174.157 176.117 -0.052 0.000 1.082 385 I CA -1.771 59.484 61.300 -0.075 0.000 1.167 385 I CB 2.352 40.291 38.000 -0.101 0.000 1.312 385 I HN -0.104 nan 8.210 nan 0.000 0.493 386 P HA -0.213 nan 4.420 nan 0.000 0.217 386 P C 1.220 178.507 177.300 -0.021 0.000 1.151 386 P CA 1.138 64.224 63.100 -0.025 0.000 0.849 386 P CB 0.340 32.029 31.700 -0.018 0.000 0.787 387 A N -1.694 121.113 122.820 -0.022 0.000 2.411 387 A HA 0.097 4.418 4.320 0.001 0.000 0.251 387 A C 1.660 179.235 177.584 -0.015 0.000 1.317 387 A CA -0.156 51.872 52.037 -0.015 0.000 0.904 387 A CB -1.337 17.656 19.000 -0.011 0.000 0.993 387 A HN 0.068 nan 8.150 nan 0.000 0.504 388 L N -0.081 121.126 121.223 -0.026 0.000 2.043 388 L HA -0.125 4.215 4.340 0.001 0.000 0.212 388 L C 2.147 179.012 176.870 -0.008 0.000 1.075 388 L CA 2.472 57.294 54.840 -0.030 0.000 0.752 388 L CB -0.506 41.524 42.059 -0.049 0.000 0.891 388 L HN 0.360 nan 8.230 nan 0.000 0.432 389 G N -1.149 107.648 108.800 -0.004 0.000 2.985 389 G HA2 0.068 4.028 3.960 0.001 0.000 0.209 389 G HA3 0.068 4.028 3.960 0.001 0.000 0.209 389 G C 0.725 175.633 174.900 0.013 0.000 1.165 389 G CA -0.302 44.803 45.100 0.008 0.000 0.776 389 G HN 0.284 nan 8.290 nan 0.000 0.541 390 R N -0.917 119.588 120.500 0.008 0.000 2.797 390 R HA 0.629 4.969 4.340 0.001 0.000 0.251 390 R C 0.731 177.036 176.300 0.009 0.000 1.107 390 R CA -0.088 56.015 56.100 0.005 0.000 1.084 390 R CB 0.920 31.220 30.300 -0.001 0.000 1.205 390 R HN 0.223 nan 8.270 nan 0.000 0.515 391 G N -0.080 108.720 108.800 -0.001 0.000 2.804 391 G HA2 -0.086 3.875 3.960 0.001 0.000 0.230 391 G HA3 -0.086 3.875 3.960 0.001 0.000 0.230 391 G C -0.728 174.163 174.900 -0.014 0.000 1.386 391 G CA -0.269 44.827 45.100 -0.006 0.000 0.875 391 G HN 0.787 nan 8.290 nan 0.000 0.557 392 A N 0.236 123.036 122.820 -0.032 0.000 2.269 392 A HA 0.944 5.264 4.320 0.001 0.000 0.327 392 A C 0.216 177.779 177.584 -0.035 0.000 1.112 392 A CA 0.462 52.443 52.037 -0.094 0.000 0.865 392 A CB 0.915 19.849 19.000 -0.111 0.000 1.227 392 A HN 1.941 nan 8.150 nan 0.000 0.498 393 H N -0.866 118.208 119.070 0.006 0.000 2.894 393 H HA 0.725 5.282 4.556 0.001 0.000 0.368 393 H C -1.321 174.015 175.328 0.013 0.000 1.181 393 H CA -0.629 55.423 56.048 0.006 0.000 1.146 393 H CB 1.883 31.649 29.762 0.007 0.000 1.839 393 H HN 0.580 nan 8.280 nan 0.000 0.557 394 E N 1.987 122.332 120.200 0.241 0.000 2.145 394 E HA 0.425 4.776 4.350 0.001 0.000 0.262 394 E C -1.914 174.785 176.600 0.165 0.000 0.883 394 E CA -0.814 55.686 56.400 0.166 0.000 0.748 394 E CB 1.734 31.483 29.700 0.081 0.000 1.140 394 E HN 0.481 nan 8.360 nan 0.000 0.417 395 V N 3.818 123.851 119.914 0.199 0.000 2.735 395 V HA 0.579 4.700 4.120 0.001 0.000 0.310 395 V C -1.361 174.804 176.094 0.118 0.000 1.061 395 V CA -0.516 61.846 62.300 0.104 0.000 0.913 395 V CB 1.835 33.707 31.823 0.081 0.000 1.005 395 V HN 0.869 nan 8.190 nan 0.000 0.428 396 E N 4.344 124.575 120.200 0.051 0.000 2.263 396 E HA 0.432 4.782 4.350 0.001 0.000 0.268 396 E C -1.982 174.639 176.600 0.035 0.000 0.884 396 E CA -0.564 55.890 56.400 0.089 0.000 0.766 396 E CB 1.680 31.408 29.700 0.047 0.000 1.196 396 E HN 0.695 nan 8.360 nan 0.000 0.416 397 Y N 1.128 121.398 120.300 -0.049 0.000 2.335 397 Y HA 0.494 5.045 4.550 0.001 0.000 0.323 397 Y C 0.687 176.539 175.900 -0.078 0.000 1.224 397 Y CA -0.296 57.745 58.100 -0.100 0.000 1.241 397 Y CB 1.519 39.890 38.460 -0.148 0.000 1.235 397 Y HN 0.591 nan 8.280 nan 0.000 0.492 398 A N 1.434 124.269 122.820 0.025 0.000 2.340 398 A HA 0.219 4.539 4.320 0.001 0.000 0.268 398 A C -0.357 177.252 177.584 0.042 0.000 1.100 398 A CA -0.680 51.369 52.037 0.019 0.000 0.803 398 A CB 0.006 19.003 19.000 -0.005 0.000 1.043 398 A HN 0.728 nan 8.150 nan 0.000 0.488 399 D N 1.898 122.324 120.400 0.043 0.000 2.545 399 D HA 0.206 4.846 4.640 0.001 0.000 0.227 399 D C -0.914 175.406 176.300 0.035 0.000 1.150 399 D CA 0.901 54.927 54.000 0.043 0.000 1.046 399 D CB 0.229 41.057 40.800 0.046 0.000 1.098 399 D HN 0.452 nan 8.370 nan 0.000 0.502 400 D N 1.685 122.097 120.400 0.019 0.000 2.891 400 D HA 0.098 4.739 4.640 0.001 0.000 0.224 400 D C 0.211 176.499 176.300 -0.020 0.000 1.321 400 D CA -0.434 53.581 54.000 0.025 0.000 0.929 400 D CB 1.345 42.198 40.800 0.089 0.000 1.551 400 D HN -0.109 nan 8.370 nan 0.000 0.574 401 M N 3.181 122.699 119.600 -0.137 0.000 2.419 401 M HA 0.142 4.622 4.480 0.001 0.000 0.252 401 M C 0.749 176.926 176.300 -0.206 0.000 1.143 401 M CA 0.069 55.197 55.300 -0.288 0.000 0.985 401 M CB 0.541 32.665 32.600 -0.793 0.000 1.489 401 M HN 0.258 nan 8.290 nan 0.000 0.484 402 V N -1.463 118.385 119.914 -0.110 0.000 2.870 402 V HA 0.147 4.267 4.120 0.001 0.000 0.232 402 V C 0.190 176.094 176.094 -0.317 0.000 1.161 402 V CA 0.516 62.683 62.300 -0.223 0.000 1.204 402 V CB 0.048 31.750 31.823 -0.203 0.000 1.003 402 V HN 0.128 nan 8.190 nan 0.000 0.499 403 F N 2.205 122.170 119.950 0.025 0.000 2.384 403 F HA 0.374 4.901 4.527 0.001 0.000 0.359 403 F C 0.437 176.268 175.800 0.051 0.000 1.143 403 F CA -0.307 57.711 58.000 0.030 0.000 1.216 403 F CB -0.256 38.758 39.000 0.023 0.000 1.512 403 F HN 0.164 nan 8.300 nan 0.000 0.573 404 H N 2.352 121.445 119.070 0.039 0.000 2.668 404 H HA 0.637 5.194 4.556 0.001 0.000 0.303 404 H C 0.075 175.450 175.328 0.079 0.000 1.074 404 H CA 0.187 56.265 56.048 0.050 0.000 1.406 404 H CB 0.850 30.609 29.762 -0.005 0.000 1.442 404 H HN 0.755 nan 8.280 nan 0.000 0.482 405 G N 4.895 113.524 108.800 -0.284 0.000 2.328 405 G HA2 0.114 4.074 3.960 0.001 0.000 0.295 405 G HA3 0.114 4.074 3.960 0.001 0.000 0.295 405 G C -3.367 171.142 174.900 -0.652 0.000 1.413 405 G CA -1.102 43.766 45.100 -0.386 0.000 0.817 405 G HN 0.333 nan 8.290 nan 0.000 0.546 406 P HA 0.209 nan 4.420 nan 0.000 0.271 406 P C 1.055 178.157 177.300 -0.331 0.000 1.216 406 P CA 0.042 62.713 63.100 -0.715 0.000 0.771 406 P CB 1.004 32.335 31.700 -0.615 0.000 0.864 407 T N 0.217 114.645 114.554 -0.210 0.000 3.067 407 T HA 0.090 4.441 4.350 0.001 0.000 0.257 407 T C 0.459 175.107 174.700 -0.087 0.000 1.105 407 T CA 0.164 62.197 62.100 -0.112 0.000 1.104 407 T CB -0.293 68.543 68.868 -0.054 0.000 0.925 407 T HN 0.547 nan 8.240 nan 0.000 0.498 408 R N -0.606 119.832 120.500 -0.104 0.000 2.604 408 R HA 0.663 5.004 4.340 0.001 0.000 0.261 408 R C -2.276 173.978 176.300 -0.077 0.000 1.080 408 R CA -1.106 54.955 56.100 -0.065 0.000 0.917 408 R CB 0.670 30.955 30.300 -0.025 0.000 1.252 408 R HN 0.081 nan 8.270 nan 0.000 0.456 409 L N 3.294 124.480 121.223 -0.061 0.000 2.485 409 L HA 0.462 4.802 4.340 0.001 0.000 0.260 409 L C -1.650 175.210 176.870 -0.017 0.000 0.998 409 L CA -0.762 54.040 54.840 -0.063 0.000 0.883 409 L CB 1.759 43.748 42.059 -0.117 0.000 1.196 409 L HN 0.648 nan 8.230 nan 0.000 0.443 410 L N 4.274 125.508 121.223 0.019 0.000 2.350 410 L HA 0.451 4.791 4.340 0.001 0.000 0.275 410 L C -0.474 176.430 176.870 0.056 0.000 1.099 410 L CA -0.291 54.569 54.840 0.033 0.000 0.808 410 L CB 1.491 43.573 42.059 0.038 0.000 1.149 410 L HN 0.515 nan 8.230 nan 0.000 0.442 411 L N 2.689 123.935 121.223 0.037 0.000 2.385 411 L HA 0.385 4.725 4.340 0.001 0.000 0.273 411 L C -0.676 176.210 176.870 0.027 0.000 0.990 411 L CA -0.402 54.464 54.840 0.043 0.000 0.821 411 L CB 1.748 43.818 42.059 0.017 0.000 1.279 411 L HN 0.442 nan 8.230 nan 0.000 0.412 412 D N 4.202 124.619 120.400 0.028 0.000 2.344 412 D HA 0.425 5.066 4.640 0.001 0.000 0.253 412 D C -0.537 175.767 176.300 0.007 0.000 1.255 412 D CA 0.471 54.479 54.000 0.014 0.000 0.894 412 D CB 0.449 41.254 40.800 0.008 0.000 1.067 412 D HN 0.292 nan 8.370 nan 0.000 0.492 413 L N 3.223 124.447 121.223 0.003 0.000 2.322 413 L HA 0.512 4.853 4.340 0.001 0.000 0.269 413 L C -1.510 175.359 176.870 -0.002 0.000 1.012 413 L CA -1.621 53.218 54.840 -0.003 0.000 0.815 413 L CB 0.723 42.778 42.059 -0.007 0.000 1.295 413 L HN 0.332 nan 8.230 nan 0.000 0.438 414 P HA 0.000 nan 4.420 nan 0.000 0.216 414 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 414 P CB 0.000 31.697 31.700 -0.005 0.000 0.726