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 2rfy_1_B DATA FIRST_RESID 2 DATA SEQUENCE RAGNETPENH PPLTWQRcTA PGNcQTVNAE VVIDANWRWL HDDNMQNcYD DATA SEQUENCE GNQWTNAcST ATDcAEKcMI EGAGDYLGTY GASTSGDALT LKFVTKHEYG DATA SEQUENCE TNVGSRFYLM NGPDKYQMFN LMGNELAFDV DLSTVEcGIN SALYFVAMEE DATA SEQUENCE DGGMASYPSN QAGARYGTGY cDAQcARDLK FVGGKANIEG WKSSTSDPNA DATA SEQUENCE GVGPYGSccA EIDVWESNAY AFAFTPHAcT TNEYHVcETT NcGGTYSEDR DATA SEQUENCE FAGKcDANGc DYNPYRMGNP DFYGKGKTLD TSRKFTVVSR FEENKLSQYF DATA SEQUENCE IQDGRKIEIP PPTWEGMPNS SEITPELcST MFDVFNDRNR FEEVGGFEQL DATA SEQUENCE NNALRVPMVL VMSIWDDHYA NMLWLDSIYP PEKEGQPGAA RGDcPTDSGV DATA SEQUENCE PAEVEAQFPD AQVVWSNIRF GPIGSTYDF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.123 176.300 -0.295 0.000 0.893 2 R CA 0.000 55.969 56.100 -0.218 0.000 0.921 2 R CB 0.000 30.205 30.300 -0.159 0.000 0.687 3 A N 1.428 124.048 122.820 -0.332 0.000 2.395 3 A HA 0.563 4.883 4.320 0.000 0.000 0.286 3 A C 0.571 177.950 177.584 -0.342 0.000 1.193 3 A CA 0.280 51.986 52.037 -0.553 0.000 0.852 3 A CB -0.036 18.668 19.000 -0.493 0.000 1.118 3 A HN 0.752 nan 8.150 nan 0.000 0.524 4 G N 1.472 110.074 108.800 -0.331 0.000 2.406 4 G HA2 0.369 4.329 3.960 0.000 0.000 0.251 4 G HA3 0.369 4.329 3.960 0.000 0.000 0.251 4 G C 0.042 174.937 174.900 -0.008 0.000 1.271 4 G CA -0.510 44.500 45.100 -0.149 0.000 0.859 4 G HN 0.820 nan 8.290 nan 0.000 0.540 5 N N 1.112 119.836 118.700 0.041 0.000 2.401 5 N HA 0.100 4.840 4.740 0.000 0.000 0.264 5 N C 1.031 176.603 175.510 0.102 0.000 1.238 5 N CA -0.375 52.725 53.050 0.083 0.000 0.889 5 N CB 1.263 39.785 38.487 0.058 0.000 1.196 5 N HN 0.550 nan 8.380 nan 0.000 0.511 6 E N 0.716 120.998 120.200 0.137 0.000 2.013 6 E HA -0.006 4.344 4.350 0.000 0.000 0.194 6 E C 0.121 176.817 176.600 0.160 0.000 0.973 6 E CA 0.963 57.453 56.400 0.150 0.000 0.842 6 E CB -0.394 29.427 29.700 0.201 0.000 0.801 6 E HN 0.131 nan 8.360 nan 0.000 0.476 7 T N 5.084 119.768 114.554 0.217 0.000 2.752 7 T HA 0.182 4.532 4.350 0.000 0.000 0.295 7 T C -2.348 172.459 174.700 0.179 0.000 0.923 7 T CA -1.333 60.878 62.100 0.185 0.000 1.112 7 T CB 0.923 69.916 68.868 0.209 0.000 0.884 7 T HN 0.034 nan 8.240 nan 0.000 0.525 8 P HA 0.103 nan 4.420 nan 0.000 0.267 8 P C -0.245 177.142 177.300 0.145 0.000 1.201 8 P CA -0.085 63.090 63.100 0.126 0.000 0.775 8 P CB 0.536 32.286 31.700 0.084 0.000 0.854 9 E N 2.328 122.594 120.200 0.110 0.000 2.102 9 E HA 0.238 4.588 4.350 0.000 0.000 0.263 9 E C -1.083 175.436 176.600 -0.134 0.000 0.894 9 E CA -0.426 56.001 56.400 0.044 0.000 0.746 9 E CB -0.298 29.362 29.700 -0.068 0.000 1.129 9 E HN 0.150 nan 8.360 nan 0.000 0.416 10 N N 3.262 121.961 118.700 -0.002 0.000 2.479 10 N HA 0.199 4.939 4.740 0.000 0.000 0.261 10 N C -1.265 174.253 175.510 0.013 0.000 0.979 10 N CA -0.511 52.503 53.050 -0.060 0.000 0.930 10 N CB 0.713 39.227 38.487 0.045 0.000 1.172 10 N HN 0.513 nan 8.380 nan 0.000 0.499 11 H N 1.865 120.951 119.070 0.027 0.000 2.819 11 H HA 0.168 4.725 4.556 0.001 0.000 0.303 11 H C -1.690 173.535 175.328 -0.171 0.000 1.058 11 H CA -1.510 54.493 56.048 -0.075 0.000 1.471 11 H CB 0.543 30.290 29.762 -0.025 0.000 1.480 11 H HN 0.342 nan 8.280 nan 0.000 0.517 12 P HA -0.019 nan 4.420 nan 0.000 0.266 12 P C -2.504 174.740 177.300 -0.093 0.000 1.195 12 P CA -1.154 61.816 63.100 -0.216 0.000 0.768 12 P CB 0.762 32.231 31.700 -0.384 0.000 0.838 13 P HA 0.401 nan 4.420 nan 0.000 0.323 13 P C -0.648 176.657 177.300 0.010 0.000 1.319 13 P CA -0.089 63.016 63.100 0.007 0.000 0.741 13 P CB 0.300 32.010 31.700 0.016 0.000 1.545 14 L N -2.683 118.574 121.223 0.056 0.000 4.168 14 L HA 0.278 4.618 4.340 0.000 0.000 0.240 14 L C -1.207 175.764 176.870 0.168 0.000 1.025 14 L CA 0.077 54.971 54.840 0.091 0.000 1.024 14 L CB 0.195 42.299 42.059 0.076 0.000 1.660 14 L HN 0.603 nan 8.230 nan 0.000 0.427 15 T N 1.043 115.693 114.554 0.161 0.000 2.888 15 T HA 0.934 5.284 4.350 0.000 0.000 0.284 15 T C -0.815 174.051 174.700 0.277 0.000 1.017 15 T CA -0.433 61.765 62.100 0.164 0.000 1.022 15 T CB 1.717 70.612 68.868 0.046 0.000 1.013 15 T HN 0.887 nan 8.240 nan 0.000 0.465 16 W N 0.927 122.270 121.300 0.071 0.000 3.062 16 W HA 0.610 5.270 4.660 0.000 0.000 0.336 16 W C -1.712 174.871 176.519 0.106 0.000 1.224 16 W CA -1.231 56.176 57.345 0.104 0.000 1.159 16 W CB 0.921 30.467 29.460 0.144 0.000 1.454 16 W HN 0.740 nan 8.180 nan 0.000 0.569 17 Q N 1.798 121.729 119.800 0.219 0.000 2.337 17 Q HA 0.442 4.783 4.340 0.000 0.000 0.266 17 Q C -0.438 175.626 176.000 0.106 0.000 1.023 17 Q CA -1.075 54.713 55.803 -0.025 0.000 0.829 17 Q CB 3.237 31.985 28.738 0.017 0.000 1.306 17 Q HN 0.345 nan 8.270 nan 0.000 0.449 18 R N 1.485 121.907 120.500 -0.131 0.000 2.316 18 R HA 0.305 4.646 4.340 0.000 0.000 0.314 18 R C -1.147 175.170 176.300 0.028 0.000 1.069 18 R CA 0.095 56.195 56.100 -0.000 0.000 0.959 18 R CB 0.189 30.409 30.300 -0.133 0.000 0.987 18 R HN 0.692 nan 8.270 nan 0.000 0.446 19 c N 2.258 120.907 118.600 0.082 0.000 2.634 19 c HA 0.444 5.014 4.570 0.000 0.000 0.313 19 c C 1.449 175.554 174.090 0.025 0.000 1.198 19 c CA -0.662 55.683 56.329 0.027 0.000 1.605 19 c CB 1.989 44.506 42.510 0.011 0.000 2.196 19 c HN 0.949 nan 8.230 nan 0.000 0.486 20 T N -1.211 113.344 114.554 0.002 0.000 3.098 20 T HA 0.546 4.896 4.350 0.000 0.000 0.246 20 T C 0.343 175.040 174.700 -0.006 0.000 0.983 20 T CA 0.698 62.800 62.100 0.003 0.000 1.094 20 T CB 0.148 69.016 68.868 -0.001 0.000 1.035 20 T HN 1.175 nan 8.240 nan 0.000 0.456 21 A N 2.006 124.817 122.820 -0.016 0.000 2.539 21 A HA 0.742 5.062 4.320 0.000 0.000 0.296 21 A C -3.070 174.494 177.584 -0.034 0.000 1.073 21 A CA -2.022 50.002 52.037 -0.021 0.000 0.700 21 A CB 0.994 19.983 19.000 -0.018 0.000 1.296 21 A HN 0.149 nan 8.150 nan 0.000 0.405 22 P HA 0.269 nan 4.420 nan 0.000 0.263 22 P C 0.822 178.088 177.300 -0.057 0.000 1.247 22 P CA 1.654 64.720 63.100 -0.058 0.000 0.876 22 P CB 0.260 31.924 31.700 -0.060 0.000 0.928 23 G N 3.366 112.128 108.800 -0.063 0.000 2.367 23 G HA2 -0.154 3.807 3.960 0.000 0.000 0.181 23 G HA3 -0.154 3.807 3.960 0.000 0.000 0.181 23 G C 0.093 174.963 174.900 -0.050 0.000 1.000 23 G CA -0.513 44.554 45.100 -0.056 0.000 0.693 23 G HN 0.499 nan 8.290 nan 0.000 0.480 24 N N 1.009 119.681 118.700 -0.047 0.000 2.918 24 N HA 0.450 5.190 4.740 0.000 0.000 0.270 24 N C -0.481 175.004 175.510 -0.042 0.000 1.536 24 N CA 0.069 53.095 53.050 -0.040 0.000 0.877 24 N CB 0.699 39.168 38.487 -0.030 0.000 1.190 24 N HN 0.290 nan 8.380 nan 0.000 0.492 25 c N 0.655 119.225 118.600 -0.051 0.000 2.365 25 c HA 0.532 5.102 4.570 0.000 0.000 0.349 25 c C 0.233 174.286 174.090 -0.062 0.000 1.191 25 c CA -0.760 55.539 56.329 -0.050 0.000 2.114 25 c CB 1.122 43.600 42.510 -0.053 0.000 2.367 25 c HN 0.467 nan 8.230 nan 0.000 0.530 26 Q N 0.163 119.913 119.800 -0.084 0.000 2.337 26 Q HA 0.450 4.790 4.340 0.000 0.000 0.270 26 Q C -0.654 175.241 176.000 -0.174 0.000 1.043 26 Q CA -0.164 55.573 55.803 -0.111 0.000 0.794 26 Q CB 1.601 30.273 28.738 -0.111 0.000 1.281 26 Q HN 0.645 nan 8.270 nan 0.000 0.446 27 T N 1.716 116.174 114.554 -0.159 0.000 2.794 27 T HA 0.268 4.618 4.350 0.000 0.000 0.296 27 T C -0.441 174.082 174.700 -0.295 0.000 0.949 27 T CA -0.312 61.662 62.100 -0.210 0.000 1.101 27 T CB 0.330 69.126 68.868 -0.120 0.000 0.905 27 T HN 0.318 nan 8.240 nan 0.000 0.516 28 V N 6.532 126.123 119.914 -0.538 0.000 2.368 28 V HA 0.218 4.339 4.120 0.000 0.000 0.266 28 V C 0.455 176.364 176.094 -0.309 0.000 1.045 28 V CA -0.827 61.130 62.300 -0.573 0.000 0.899 28 V CB 0.440 31.556 31.823 -1.178 0.000 1.006 28 V HN 0.833 nan 8.190 nan 0.000 0.470 29 N N 4.114 122.740 118.700 -0.123 0.000 2.421 29 N HA 0.467 5.207 4.740 0.000 0.000 0.260 29 N C 0.232 175.782 175.510 0.066 0.000 1.173 29 N CA -0.017 53.025 53.050 -0.014 0.000 0.960 29 N CB 0.774 39.254 38.487 -0.012 0.000 1.273 29 N HN 0.852 nan 8.380 nan 0.000 0.497 30 A N 2.563 125.484 122.820 0.167 0.000 2.637 30 A HA 0.747 5.067 4.320 0.000 0.000 0.258 30 A C -0.137 177.553 177.584 0.178 0.000 1.250 30 A CA -0.399 51.799 52.037 0.268 0.000 0.931 30 A CB 0.993 20.355 19.000 0.603 0.000 1.488 30 A HN 0.650 nan 8.150 nan 0.000 0.464 31 E N -2.113 118.180 120.200 0.155 0.000 2.422 31 E HA 0.556 4.906 4.350 0.000 0.000 0.280 31 E C -1.548 175.083 176.600 0.052 0.000 1.091 31 E CA -0.893 55.563 56.400 0.094 0.000 0.849 31 E CB 1.299 31.066 29.700 0.112 0.000 1.353 31 E HN 1.039 nan 8.360 nan 0.000 0.449 32 V N -1.378 118.546 119.914 0.016 0.000 3.130 32 V HA 0.897 5.018 4.120 0.000 0.000 0.310 32 V C -0.862 175.254 176.094 0.037 0.000 1.158 32 V CA -0.844 61.477 62.300 0.035 0.000 1.029 32 V CB 1.582 33.417 31.823 0.021 0.000 1.057 32 V HN 0.687 nan 8.190 nan 0.000 0.436 33 V N 2.546 122.543 119.914 0.139 0.000 2.817 33 V HA 0.601 4.721 4.120 0.000 0.000 0.303 33 V C -0.682 175.196 176.094 -0.361 0.000 1.151 33 V CA -0.511 61.796 62.300 0.011 0.000 0.929 33 V CB 1.742 33.398 31.823 -0.279 0.000 1.030 33 V HN 1.064 nan 8.190 nan 0.000 0.427 34 I N 5.091 125.254 120.570 -0.677 0.000 2.754 34 I HA 0.227 4.397 4.170 0.000 0.000 0.285 34 I C 0.706 176.313 176.117 -0.850 0.000 1.166 34 I CA 0.286 60.684 61.300 -1.503 0.000 1.417 34 I CB 0.639 37.822 38.000 -1.363 0.000 1.382 34 I HN 0.883 nan 8.210 nan 0.000 0.588 35 D N 5.233 125.024 120.400 -1.014 0.000 2.423 35 D HA -0.005 4.635 4.640 0.000 0.000 0.238 35 D C 0.488 176.754 176.300 -0.057 0.000 1.142 35 D CA 0.341 54.087 54.000 -0.424 0.000 0.884 35 D CB 1.492 42.028 40.800 -0.440 0.000 1.199 35 D HN 0.711 nan 8.370 nan 0.000 0.438 36 A N 3.738 126.661 122.820 0.170 0.000 2.238 36 A HA -0.102 4.219 4.320 0.000 0.000 0.208 36 A C 1.724 179.473 177.584 0.275 0.000 1.177 36 A CA 0.343 52.517 52.037 0.229 0.000 0.804 36 A CB -0.244 18.905 19.000 0.249 0.000 0.823 36 A HN 0.631 nan 8.150 nan 0.000 0.482 37 N N -0.649 118.276 118.700 0.376 0.000 2.270 37 N HA -0.102 4.639 4.740 0.000 0.000 0.181 37 N C 1.423 177.035 175.510 0.169 0.000 1.016 37 N CA 1.029 54.213 53.050 0.224 0.000 0.870 37 N CB -0.221 38.370 38.487 0.175 0.000 0.979 37 N HN 0.684 nan 8.380 nan 0.000 0.431 38 W N 1.490 122.803 121.300 0.021 0.000 2.465 38 W HA -0.001 4.659 4.660 0.000 0.000 0.268 38 W C 0.491 177.134 176.519 0.206 0.000 1.242 38 W CA 0.144 57.534 57.345 0.075 0.000 1.248 38 W CB 0.010 29.363 29.460 -0.179 0.000 1.118 38 W HN 0.045 nan 8.180 nan 0.000 0.587 39 R N -0.483 120.238 120.500 0.368 0.000 2.649 39 R HA 0.006 4.346 4.340 0.000 0.000 0.270 39 R C -0.276 176.258 176.300 0.389 0.000 1.105 39 R CA -0.774 55.560 56.100 0.390 0.000 1.193 39 R CB 0.171 30.645 30.300 0.291 0.000 1.120 39 R HN -0.225 nan 8.270 nan 0.000 0.561 40 W N 2.287 123.698 121.300 0.185 0.000 2.308 40 W HA 0.152 4.812 4.660 0.000 0.000 0.324 40 W C -0.873 175.719 176.519 0.122 0.000 1.387 40 W CA -0.235 57.192 57.345 0.138 0.000 1.250 40 W CB 0.042 29.582 29.460 0.135 0.000 1.257 40 W HN 0.317 nan 8.180 nan 0.000 0.554 41 L N 8.090 129.373 121.223 0.099 0.000 2.366 41 L HA 0.258 4.599 4.340 0.000 0.000 0.266 41 L C -0.636 176.092 176.870 -0.236 0.000 1.010 41 L CA -0.686 54.082 54.840 -0.120 0.000 0.879 41 L CB 0.389 42.386 42.059 -0.102 0.000 1.228 41 L HN 0.613 nan 8.230 nan 0.000 0.439 42 H N 0.656 119.432 119.070 -0.490 0.000 2.747 42 H HA 0.605 5.161 4.556 0.000 0.000 0.371 42 H C -0.994 174.169 175.328 -0.275 0.000 1.161 42 H CA -1.092 54.681 56.048 -0.458 0.000 1.167 42 H CB 1.333 30.548 29.762 -0.912 0.000 1.732 42 H HN 0.416 nan 8.280 nan 0.000 0.544 43 D N 0.658 121.001 120.400 -0.096 0.000 2.447 43 D HA -0.021 4.619 4.640 0.000 0.000 0.265 43 D C 0.215 176.522 176.300 0.013 0.000 1.250 43 D CA -0.379 53.576 54.000 -0.075 0.000 1.046 43 D CB 0.556 41.354 40.800 -0.004 0.000 1.095 43 D HN 0.709 nan 8.370 nan 0.000 0.555 44 D N -0.945 119.452 120.400 -0.006 0.000 2.312 44 D HA -0.132 4.508 4.640 0.000 0.000 0.211 44 D C 0.795 177.124 176.300 0.049 0.000 0.964 44 D CA 0.759 54.772 54.000 0.021 0.000 0.877 44 D CB -0.097 40.701 40.800 -0.003 0.000 0.924 44 D HN 0.433 nan 8.370 nan 0.000 0.515 45 N N -0.198 118.531 118.700 0.049 0.000 2.314 45 N HA 0.009 4.749 4.740 0.000 0.000 0.200 45 N C -0.002 175.536 175.510 0.047 0.000 1.135 45 N CA 0.011 53.086 53.050 0.042 0.000 0.835 45 N CB 0.049 38.556 38.487 0.034 0.000 0.989 45 N HN -0.199 nan 8.380 nan 0.000 0.478 46 M N -0.455 119.192 119.600 0.078 0.000 2.818 46 M HA -0.242 4.238 4.480 0.000 0.000 0.194 46 M C -0.350 175.983 176.300 0.054 0.000 0.586 46 M CA 0.733 56.036 55.300 0.005 0.000 0.664 46 M CB -1.627 30.918 32.600 -0.092 0.000 2.418 46 M HN 0.286 nan 8.290 nan 0.000 0.517 47 Q N 0.435 120.287 119.800 0.085 0.000 2.314 47 Q HA 0.279 4.619 4.340 0.000 0.000 0.258 47 Q C 0.195 176.261 176.000 0.109 0.000 0.954 47 Q CA -0.092 55.769 55.803 0.096 0.000 0.890 47 Q CB 0.779 29.561 28.738 0.072 0.000 1.210 47 Q HN 0.482 nan 8.270 nan 0.000 0.410 48 N N 0.639 119.429 118.700 0.149 0.000 2.371 48 N HA -0.018 4.722 4.740 0.000 0.000 0.243 48 N C 0.165 175.723 175.510 0.080 0.000 1.287 48 N CA -0.050 53.086 53.050 0.143 0.000 0.911 48 N CB 0.537 39.155 38.487 0.218 0.000 1.142 48 N HN 0.559 nan 8.380 nan 0.000 0.451 49 c N 0.690 119.316 118.600 0.043 0.000 3.019 49 c HA 0.259 4.830 4.570 0.000 0.000 0.295 49 c C 0.365 174.486 174.090 0.050 0.000 1.256 49 c CA -0.295 56.068 56.329 0.058 0.000 1.706 49 c CB -1.100 41.416 42.510 0.010 0.000 2.153 49 c HN 0.666 nan 8.230 nan 0.000 0.618 50 Y N 1.223 121.365 120.300 -0.263 0.000 3.267 50 Y HA 0.615 5.165 4.550 0.000 0.000 0.326 50 Y C -0.740 175.049 175.900 -0.186 0.000 1.464 50 Y CA -0.562 57.266 58.100 -0.454 0.000 0.870 50 Y CB 0.183 38.248 38.460 -0.658 0.000 1.253 50 Y HN 0.137 nan 8.280 nan 0.000 0.792 51 D N -1.475 118.600 120.400 -0.542 0.000 10.739 51 D HA 0.351 4.991 4.640 0.000 0.000 0.302 51 D C -0.091 175.911 176.300 -0.497 0.000 3.158 51 D CA 1.153 54.899 54.000 -0.425 0.000 2.886 51 D CB -0.800 39.918 40.800 -0.136 0.000 1.242 51 D HN 0.998 nan 8.370 nan 0.000 0.955 52 G N 2.188 110.780 108.800 -0.346 0.000 2.596 52 G HA2 -0.318 3.642 3.960 0.000 0.000 0.295 52 G HA3 -0.318 3.642 3.960 0.000 0.000 0.295 52 G C 0.306 174.993 174.900 -0.355 0.000 1.240 52 G CA 0.678 45.633 45.100 -0.242 0.000 0.985 52 G HN 1.043 nan 8.290 nan 0.000 0.555 53 N N 1.152 119.773 118.700 -0.131 0.000 2.453 53 N HA 0.439 5.180 4.740 0.000 0.000 0.270 53 N C 0.172 175.867 175.510 0.307 0.000 1.195 53 N CA 0.404 53.495 53.050 0.069 0.000 0.902 53 N CB 1.338 39.947 38.487 0.203 0.000 1.186 53 N HN 0.810 nan 8.380 nan 0.000 0.510 54 Q N -0.490 119.299 119.800 -0.018 0.000 2.482 54 Q HA 0.397 4.738 4.340 0.000 0.000 0.286 54 Q C -1.741 174.334 176.000 0.125 0.000 1.007 54 Q CA -0.724 55.209 55.803 0.216 0.000 0.801 54 Q CB 1.543 30.433 28.738 0.253 0.000 1.455 54 Q HN 0.199 nan 8.270 nan 0.000 0.398 55 W N 2.402 123.680 121.300 -0.037 0.000 2.287 55 W HA 0.252 4.912 4.660 0.000 0.000 0.313 55 W C 1.231 177.736 176.519 -0.023 0.000 1.267 55 W CA -0.083 57.253 57.345 -0.015 0.000 1.201 55 W CB 0.105 29.462 29.460 -0.172 0.000 1.196 55 W HN 0.794 nan 8.180 nan 0.000 0.536 56 T N -0.174 114.493 114.554 0.189 0.000 6.332 56 T HA -0.276 4.074 4.350 0.000 0.000 0.380 56 T C 0.672 175.437 174.700 0.108 0.000 0.856 56 T CA 1.419 63.588 62.100 0.115 0.000 0.849 56 T CB -0.251 68.674 68.868 0.094 0.000 0.787 56 T HN 0.380 nan 8.240 nan 0.000 0.262 57 N N 0.106 118.856 118.700 0.083 0.000 2.547 57 N HA 0.537 5.277 4.740 0.000 0.000 0.285 57 N C 0.002 175.542 175.510 0.050 0.000 1.600 57 N CA 0.265 53.350 53.050 0.059 0.000 0.872 57 N CB 0.540 39.052 38.487 0.042 0.000 1.412 57 N HN 0.740 nan 8.380 nan 0.000 0.489 58 A N -0.450 122.411 122.820 0.069 0.000 2.640 58 A HA 0.454 4.774 4.320 0.000 0.000 0.282 58 A C -0.111 177.498 177.584 0.041 0.000 1.357 58 A CA -0.071 51.997 52.037 0.051 0.000 0.946 58 A CB -0.388 18.645 19.000 0.055 0.000 1.065 58 A HN 0.331 nan 8.150 nan 0.000 0.541 59 c N -2.171 116.441 118.600 0.019 0.000 3.285 59 c HA 0.633 5.203 4.570 0.000 0.000 0.325 59 c C 0.818 174.859 174.090 -0.082 0.000 1.304 59 c CA 0.124 56.428 56.329 -0.042 0.000 1.319 59 c CB 2.053 44.525 42.510 -0.063 0.000 1.640 59 c HN 0.537 nan 8.230 nan 0.000 0.477 60 S N -1.110 114.518 115.700 -0.120 0.000 2.631 60 S HA 0.195 4.666 4.470 0.000 0.000 0.248 60 S C -0.260 174.258 174.600 -0.136 0.000 0.949 60 S CA 0.012 58.143 58.200 -0.115 0.000 1.470 60 S CB 0.324 63.487 63.200 -0.062 0.000 1.248 60 S HN 1.048 nan 8.310 nan 0.000 0.662 61 T N -0.669 113.791 114.554 -0.157 0.000 2.982 61 T HA 0.760 5.110 4.350 0.000 0.000 0.321 61 T C 0.802 175.413 174.700 -0.149 0.000 1.229 61 T CA -0.206 61.814 62.100 -0.132 0.000 1.044 61 T CB 1.448 70.278 68.868 -0.064 0.000 1.184 61 T HN 0.254 nan 8.240 nan 0.000 0.477 62 A N 1.521 124.269 122.820 -0.121 0.000 2.255 62 A HA -0.004 4.316 4.320 0.000 0.000 0.218 62 A C 2.006 179.611 177.584 0.035 0.000 1.175 62 A CA 2.203 54.210 52.037 -0.050 0.000 0.682 62 A CB -1.260 17.769 19.000 0.048 0.000 0.784 62 A HN 1.177 nan 8.150 nan 0.000 0.482 63 T N -3.052 111.516 114.554 0.022 0.000 3.114 63 T HA -0.030 4.321 4.350 0.000 0.000 0.240 63 T C 1.528 176.259 174.700 0.052 0.000 0.983 63 T CA 0.765 62.896 62.100 0.052 0.000 1.151 63 T CB -0.456 68.434 68.868 0.037 0.000 0.974 63 T HN 0.470 nan 8.240 nan 0.000 0.442 64 D N 1.258 121.669 120.400 0.018 0.000 2.309 64 D HA -0.075 4.565 4.640 0.000 0.000 0.212 64 D C 1.912 178.237 176.300 0.042 0.000 0.968 64 D CA 0.559 54.571 54.000 0.019 0.000 0.882 64 D CB -1.109 39.690 40.800 -0.002 0.000 0.918 64 D HN 0.468 nan 8.370 nan 0.000 0.503 65 c N 0.798 119.425 118.600 0.044 0.000 2.440 65 c HA 0.175 4.745 4.570 0.000 0.000 0.278 65 c C 2.967 177.216 174.090 0.265 0.000 1.295 65 c CA 0.998 57.400 56.329 0.122 0.000 1.738 65 c CB -1.052 41.492 42.510 0.057 0.000 1.987 65 c HN 0.528 nan 8.230 nan 0.000 0.492 66 A N 0.023 123.033 122.820 0.317 0.000 2.208 66 A HA -0.020 4.300 4.320 0.000 0.000 0.209 66 A C 1.805 179.431 177.584 0.070 0.000 1.161 66 A CA 0.756 52.944 52.037 0.252 0.000 0.782 66 A CB -0.390 18.704 19.000 0.157 0.000 0.816 66 A HN 0.724 nan 8.150 nan 0.000 0.477 67 E N -0.207 120.027 120.200 0.058 0.000 2.447 67 E HA -0.051 4.299 4.350 0.000 0.000 0.195 67 E C 1.677 178.278 176.600 0.002 0.000 1.028 67 E CA 0.967 57.375 56.400 0.013 0.000 0.876 67 E CB 0.115 29.822 29.700 0.011 0.000 0.885 67 E HN 0.808 nan 8.360 nan 0.000 0.500 68 K N -0.651 119.759 120.400 0.018 0.000 2.474 68 K HA 0.200 4.520 4.320 0.000 0.000 0.204 68 K C 0.245 176.830 176.600 -0.024 0.000 1.220 68 K CA -0.075 56.209 56.287 -0.006 0.000 0.966 68 K CB 0.568 33.071 32.500 0.004 0.000 1.049 68 K HN -0.079 nan 8.250 nan 0.000 0.554 69 c N 2.617 121.235 118.600 0.030 0.000 2.358 69 c HA 0.597 5.167 4.570 0.000 0.000 0.342 69 c C -0.228 173.840 174.090 -0.038 0.000 1.234 69 c CA -0.823 55.505 56.329 -0.000 0.000 1.969 69 c CB 0.388 42.965 42.510 0.112 0.000 2.346 69 c HN 0.436 nan 8.230 nan 0.000 0.525 70 M N 5.051 124.530 119.600 -0.201 0.000 2.321 70 M HA 0.571 5.051 4.480 0.000 0.000 0.315 70 M C -0.277 175.841 176.300 -0.303 0.000 1.052 70 M CA -0.314 54.818 55.300 -0.281 0.000 0.936 70 M CB 1.254 33.623 32.600 -0.385 0.000 1.639 70 M HN 0.683 nan 8.290 nan 0.000 0.433 71 I N -0.752 119.701 120.570 -0.195 0.000 2.677 71 I HA 0.509 4.680 4.170 0.000 0.000 0.305 71 I C -0.541 175.497 176.117 -0.132 0.000 0.988 71 I CA -0.383 60.857 61.300 -0.100 0.000 1.260 71 I CB 1.289 39.303 38.000 0.024 0.000 1.410 71 I HN 0.609 nan 8.210 nan 0.000 0.523 72 E N 4.052 124.290 120.200 0.063 0.000 2.156 72 E HA 0.312 4.662 4.350 0.000 0.000 0.279 72 E C -0.214 176.576 176.600 0.316 0.000 0.965 72 E CA -0.485 56.035 56.400 0.200 0.000 0.789 72 E CB 1.922 31.869 29.700 0.413 0.000 1.098 72 E HN 0.874 nan 8.360 nan 0.000 0.397 73 G N 2.813 111.841 108.800 0.381 0.000 2.563 73 G HA2 0.236 4.196 3.960 0.000 0.000 0.295 73 G HA3 0.236 4.196 3.960 0.000 0.000 0.295 73 G C 1.160 176.237 174.900 0.295 0.000 0.874 73 G CA 0.398 45.786 45.100 0.480 0.000 1.642 73 G HN 0.674 nan 8.290 nan 0.000 0.483 74 A N 2.584 125.555 122.820 0.252 0.000 3.014 74 A HA 0.085 4.405 4.320 0.000 0.000 0.292 74 A C 2.082 179.738 177.584 0.121 0.000 2.512 74 A CA 2.840 54.975 52.037 0.162 0.000 0.986 74 A CB -1.072 17.829 19.000 -0.166 0.000 0.692 74 A HN 2.694 nan 8.150 nan 0.000 0.385 75 G N -1.836 107.019 108.800 0.092 0.000 2.301 75 G HA2 0.265 4.225 3.960 0.000 0.000 0.194 75 G HA3 0.265 4.225 3.960 0.000 0.000 0.194 75 G C -0.420 174.555 174.900 0.125 0.000 1.266 75 G CA 0.759 45.912 45.100 0.089 0.000 1.210 75 G HN 1.835 nan 8.290 nan 0.000 0.524 76 D N 0.255 120.702 120.400 0.079 0.000 2.441 76 D HA 0.406 5.047 4.640 0.000 0.000 0.243 76 D C 1.325 177.709 176.300 0.139 0.000 1.257 76 D CA -0.046 54.026 54.000 0.120 0.000 1.027 76 D CB -0.269 40.563 40.800 0.053 0.000 1.084 76 D HN 0.427 nan 8.370 nan 0.000 0.514 77 Y N 2.452 122.839 120.300 0.144 0.000 2.003 77 Y HA -0.374 4.176 4.550 0.000 0.000 0.261 77 Y C 2.191 178.194 175.900 0.171 0.000 1.211 77 Y CA 1.684 59.927 58.100 0.238 0.000 1.098 77 Y CB -0.489 38.109 38.460 0.230 0.000 0.925 77 Y HN 0.465 nan 8.280 nan 0.000 0.498 78 L N -0.694 120.697 121.223 0.281 0.000 1.987 78 L HA -0.375 3.966 4.340 0.000 0.000 0.230 78 L C 2.533 179.456 176.870 0.088 0.000 1.089 78 L CA 2.117 57.054 54.840 0.162 0.000 0.802 78 L CB -1.311 40.816 42.059 0.113 0.000 0.905 78 L HN 0.534 nan 8.230 nan 0.000 0.441 79 G N -1.470 107.344 108.800 0.024 0.000 2.514 79 G HA2 -0.316 3.644 3.960 0.000 0.000 0.217 79 G HA3 -0.316 3.644 3.960 0.000 0.000 0.217 79 G C 1.376 176.131 174.900 -0.243 0.000 1.198 79 G CA 1.568 46.624 45.100 -0.073 0.000 0.780 79 G HN 0.506 nan 8.290 nan 0.000 0.565 80 T N 0.170 114.524 114.554 -0.333 0.000 2.590 80 T HA -0.099 4.252 4.350 0.000 0.000 0.257 80 T C 1.954 176.436 174.700 -0.363 0.000 1.080 80 T CA 1.311 63.036 62.100 -0.624 0.000 1.180 80 T CB -0.500 67.846 68.868 -0.871 0.000 0.865 80 T HN 0.261 nan 8.240 nan 0.000 0.403 81 Y N 1.608 121.941 120.300 0.056 0.000 2.471 81 Y HA 0.427 4.977 4.550 0.000 0.000 0.286 81 Y C 1.960 177.988 175.900 0.212 0.000 1.188 81 Y CA -0.518 57.686 58.100 0.173 0.000 1.286 81 Y CB -0.747 37.805 38.460 0.154 0.000 1.072 81 Y HN 0.525 nan 8.280 nan 0.000 0.517 82 G N 0.373 109.325 108.800 0.254 0.000 2.212 82 G HA2 -0.239 3.722 3.960 0.000 0.000 0.267 82 G HA3 -0.239 3.722 3.960 0.000 0.000 0.267 82 G C 0.248 175.278 174.900 0.216 0.000 1.002 82 G CA 0.317 45.545 45.100 0.212 0.000 0.729 82 G HN 0.669 nan 8.290 nan 0.000 0.517 83 A N -0.373 122.612 122.820 0.276 0.000 2.318 83 A HA 0.935 5.255 4.320 0.000 0.000 0.324 83 A C 0.307 177.970 177.584 0.132 0.000 1.170 83 A CA 0.700 52.839 52.037 0.170 0.000 0.810 83 A CB 1.504 20.584 19.000 0.134 0.000 1.198 83 A HN 1.889 nan 8.150 nan 0.000 0.484 84 S N 0.934 116.648 115.700 0.023 0.000 2.732 84 S HA 0.894 5.364 4.470 0.000 0.000 0.293 84 S C -0.366 174.194 174.600 -0.066 0.000 1.159 84 S CA -0.280 57.921 58.200 0.001 0.000 0.847 84 S CB 1.777 65.001 63.200 0.041 0.000 1.169 84 S HN 1.236 nan 8.310 nan 0.000 0.501 85 T N -0.070 114.449 114.554 -0.058 0.000 2.896 85 T HA 0.741 5.092 4.350 0.000 0.000 0.297 85 T C -1.636 173.052 174.700 -0.020 0.000 1.108 85 T CA -0.352 61.714 62.100 -0.057 0.000 1.004 85 T CB 1.657 70.472 68.868 -0.087 0.000 1.159 85 T HN 1.205 nan 8.240 nan 0.000 0.499 86 S N 1.875 117.572 115.700 -0.006 0.000 2.750 86 S HA 0.573 5.043 4.470 0.000 0.000 0.276 86 S C 0.978 175.589 174.600 0.019 0.000 1.165 86 S CA 0.758 58.962 58.200 0.007 0.000 1.047 86 S CB 0.365 63.570 63.200 0.009 0.000 1.056 86 S HN 1.762 nan 8.310 nan 0.000 0.481 87 G N 5.346 114.158 108.800 0.021 0.000 4.011 87 G HA2 -0.396 3.564 3.960 0.000 0.000 0.348 87 G HA3 -0.396 3.564 3.960 0.000 0.000 0.348 87 G C 0.505 175.433 174.900 0.046 0.000 1.310 87 G CA 1.420 46.538 45.100 0.030 0.000 1.056 87 G HN 1.140 nan 8.290 nan 0.000 0.728 88 D N 1.004 121.438 120.400 0.056 0.000 2.469 88 D HA 0.612 5.252 4.640 0.000 0.000 0.213 88 D C 0.729 177.084 176.300 0.093 0.000 1.135 88 D CA 1.010 55.062 54.000 0.086 0.000 0.834 88 D CB -0.049 40.807 40.800 0.093 0.000 1.009 88 D HN 1.160 nan 8.370 nan 0.000 0.507 89 A N 0.635 123.493 122.820 0.064 0.000 2.331 89 A HA 0.621 4.942 4.320 0.000 0.000 0.320 89 A C -1.173 176.430 177.584 0.032 0.000 1.138 89 A CA -0.802 51.272 52.037 0.062 0.000 0.790 89 A CB 1.216 20.241 19.000 0.041 0.000 1.206 89 A HN 0.202 nan 8.150 nan 0.000 0.470 90 L N 2.201 123.457 121.223 0.055 0.000 2.282 90 L HA 0.638 4.978 4.340 0.000 0.000 0.288 90 L C -0.171 176.698 176.870 -0.001 0.000 1.033 90 L CA 0.503 55.348 54.840 0.008 0.000 0.807 90 L CB 1.660 43.740 42.059 0.036 0.000 1.209 90 L HN 0.608 nan 8.230 nan 0.000 0.423 91 T N 6.786 121.311 114.554 -0.048 0.000 2.770 91 T HA 0.640 4.990 4.350 0.000 0.000 0.283 91 T C -0.682 174.001 174.700 -0.028 0.000 0.988 91 T CA -0.186 61.886 62.100 -0.048 0.000 0.957 91 T CB 0.505 69.359 68.868 -0.024 0.000 0.930 91 T HN 0.436 nan 8.240 nan 0.000 0.443 92 L N 3.517 124.733 121.223 -0.013 0.000 2.427 92 L HA 0.548 4.888 4.340 0.000 0.000 0.264 92 L C 0.075 177.017 176.870 0.119 0.000 0.989 92 L CA -1.173 53.712 54.840 0.076 0.000 0.865 92 L CB 1.235 43.368 42.059 0.123 0.000 1.209 92 L HN 0.257 nan 8.230 nan 0.000 0.430 93 K N 0.507 120.998 120.400 0.152 0.000 2.159 93 K HA 0.152 4.473 4.320 0.000 0.000 0.242 93 K C 0.624 177.406 176.600 0.303 0.000 1.043 93 K CA -0.014 56.385 56.287 0.187 0.000 0.856 93 K CB 0.361 32.965 32.500 0.173 0.000 1.072 93 K HN 0.329 nan 8.250 nan 0.000 0.514 94 F N 0.204 120.234 119.950 0.134 0.000 2.059 94 F HA 0.129 4.656 4.527 0.000 0.000 0.289 94 F C 0.266 176.184 175.800 0.197 0.000 1.128 94 F CA 0.720 58.819 58.000 0.165 0.000 1.181 94 F CB 0.167 39.255 39.000 0.145 0.000 1.012 94 F HN 0.085 nan 8.300 nan 0.000 0.473 95 V N 0.118 120.073 119.914 0.069 0.000 2.735 95 V HA 0.351 4.471 4.120 0.000 0.000 0.310 95 V C -0.528 175.604 176.094 0.063 0.000 1.061 95 V CA -0.706 61.551 62.300 -0.072 0.000 0.913 95 V CB 1.685 33.319 31.823 -0.315 0.000 1.005 95 V HN 0.211 nan 8.190 nan 0.000 0.428 96 T N 4.461 119.074 114.554 0.099 0.000 2.772 96 T HA 0.393 4.743 4.350 0.000 0.000 0.288 96 T C -0.342 174.413 174.700 0.092 0.000 0.994 96 T CA -0.685 61.502 62.100 0.144 0.000 0.951 96 T CB 0.115 69.123 68.868 0.233 0.000 0.933 96 T HN 0.647 nan 8.240 nan 0.000 0.447 97 K N 6.414 126.838 120.400 0.040 0.000 2.319 97 K HA 0.240 4.561 4.320 0.000 0.000 0.237 97 K C 0.539 177.121 176.600 -0.030 0.000 1.113 97 K CA -0.838 55.419 56.287 -0.050 0.000 1.072 97 K CB 0.075 32.545 32.500 -0.050 0.000 1.734 97 K HN 0.735 nan 8.250 nan 0.000 0.429 98 H N -0.547 118.520 119.070 -0.005 0.000 2.500 98 H HA 0.192 4.748 4.556 0.001 0.000 0.351 98 H C 0.548 175.860 175.328 -0.027 0.000 1.281 98 H CA -0.559 55.488 56.048 -0.002 0.000 1.368 98 H CB 1.202 30.974 29.762 0.018 0.000 1.616 98 H HN 0.382 nan 8.280 nan 0.000 0.591 99 E N 0.136 120.400 120.200 0.108 0.000 2.236 99 E HA -0.262 4.089 4.350 0.000 0.000 0.205 99 E C 0.360 176.745 176.600 -0.358 0.000 1.028 99 E CA 2.349 58.672 56.400 -0.127 0.000 0.827 99 E CB -0.023 29.634 29.700 -0.071 0.000 0.735 99 E HN 0.656 nan 8.360 nan 0.000 0.470 100 Y N -2.743 117.537 120.300 -0.033 0.000 2.441 100 Y HA 0.345 4.895 4.550 0.000 0.000 0.266 100 Y C 1.048 176.762 175.900 -0.309 0.000 1.093 100 Y CA 0.015 58.048 58.100 -0.112 0.000 1.246 100 Y CB 0.952 39.419 38.460 0.012 0.000 1.262 100 Y HN 0.044 nan 8.280 nan 0.000 0.518 101 G N -0.988 107.331 108.800 -0.801 0.000 3.135 101 G HA2 0.496 4.456 3.960 0.000 0.000 0.159 101 G HA3 0.496 4.456 3.960 0.000 0.000 0.159 101 G C 0.096 174.683 174.900 -0.522 0.000 1.244 101 G CA 0.153 44.900 45.100 -0.589 0.000 0.965 101 G HN -0.064 nan 8.290 nan 0.000 0.599 102 T N -0.504 113.895 114.554 -0.258 0.000 3.852 102 T HA 0.029 4.379 4.350 0.000 0.000 0.302 102 T C 0.215 174.903 174.700 -0.021 0.000 0.887 102 T CA -0.042 61.978 62.100 -0.133 0.000 0.826 102 T CB -0.739 68.062 68.868 -0.111 0.000 1.185 102 T HN 0.895 nan 8.240 nan 0.000 0.787 103 N N 2.195 120.932 118.700 0.062 0.000 1.558 103 N HA -0.092 4.648 4.740 0.000 0.000 0.381 103 N C -0.641 174.937 175.510 0.113 0.000 1.192 103 N CA 0.600 53.741 53.050 0.151 0.000 0.765 103 N CB 0.264 38.929 38.487 0.297 0.000 0.969 103 N HN 0.159 nan 8.380 nan 0.000 0.536 104 V N 3.294 123.281 119.914 0.121 0.000 2.350 104 V HA 0.756 4.877 4.120 0.000 0.000 0.285 104 V C 1.076 177.351 176.094 0.303 0.000 1.014 104 V CA 0.183 62.531 62.300 0.079 0.000 0.831 104 V CB 0.217 32.056 31.823 0.027 0.000 1.000 104 V HN 1.237 nan 8.190 nan 0.000 0.433 105 G N 4.515 113.560 108.800 0.408 0.000 2.855 105 G HA2 0.151 4.111 3.960 0.000 0.000 0.352 105 G HA3 0.151 4.111 3.960 0.000 0.000 0.352 105 G C -0.261 175.088 174.900 0.748 0.000 1.415 105 G CA 0.097 45.562 45.100 0.608 0.000 0.871 105 G HN 2.065 nan 8.290 nan 0.000 0.543 106 S N -0.779 115.274 115.700 0.588 0.000 2.608 106 S HA 0.660 5.130 4.470 0.000 0.000 0.285 106 S C -1.002 173.388 174.600 -0.350 0.000 1.108 106 S CA 0.006 58.186 58.200 -0.034 0.000 0.858 106 S CB 1.947 65.166 63.200 0.032 0.000 1.077 106 S HN 1.309 nan 8.310 nan 0.000 0.450 107 R N 2.007 121.780 120.500 -1.210 0.000 2.534 107 R HA 0.690 5.031 4.340 0.000 0.000 0.301 107 R C -1.768 173.917 176.300 -1.025 0.000 0.961 107 R CA -0.507 55.117 56.100 -0.794 0.000 0.871 107 R CB 0.984 30.803 30.300 -0.802 0.000 1.170 107 R HN 0.647 nan 8.270 nan 0.000 0.446 108 F N 2.099 121.631 119.950 -0.697 0.000 2.594 108 F HA 0.538 5.065 4.527 0.000 0.000 0.335 108 F C -0.550 174.714 175.800 -0.893 0.000 1.058 108 F CA -0.463 57.084 58.000 -0.755 0.000 0.981 108 F CB 1.254 40.033 39.000 -0.368 0.000 1.289 108 F HN 0.359 nan 8.300 nan 0.000 0.490 109 Y N 0.554 120.825 120.300 -0.048 0.000 2.602 109 Y HA 0.644 5.194 4.550 0.000 0.000 0.342 109 Y C -1.033 174.840 175.900 -0.044 0.000 1.029 109 Y CA -1.443 56.577 58.100 -0.133 0.000 1.080 109 Y CB 1.032 39.364 38.460 -0.214 0.000 1.284 109 Y HN 0.317 nan 8.280 nan 0.000 0.485 110 L N 4.124 125.386 121.223 0.065 0.000 2.295 110 L HA 0.643 4.983 4.340 0.000 0.000 0.285 110 L C -0.348 176.582 176.870 0.100 0.000 1.035 110 L CA -0.482 54.364 54.840 0.010 0.000 0.806 110 L CB 0.742 42.705 42.059 -0.159 0.000 1.214 110 L HN 0.808 nan 8.230 nan 0.000 0.426 111 M N 2.448 122.109 119.600 0.102 0.000 2.819 111 M HA 0.582 5.062 4.480 0.000 0.000 0.300 111 M C -0.935 175.425 176.300 0.101 0.000 1.237 111 M CA -0.719 54.650 55.300 0.114 0.000 0.813 111 M CB 1.762 34.396 32.600 0.057 0.000 1.755 111 M HN 0.470 nan 8.290 nan 0.000 0.484 112 N N 0.483 119.227 118.700 0.073 0.000 2.696 112 N HA 0.534 5.274 4.740 0.000 0.000 0.308 112 N C -0.892 174.646 175.510 0.047 0.000 1.915 112 N CA 0.917 54.015 53.050 0.080 0.000 0.906 112 N CB 0.519 39.036 38.487 0.050 0.000 1.284 112 N HN 1.179 nan 8.380 nan 0.000 0.488 113 G N 1.452 110.286 108.800 0.058 0.000 2.555 113 G HA2 -0.133 3.827 3.960 0.000 0.000 0.686 113 G HA3 -0.133 3.827 3.960 0.000 0.000 0.686 113 G C -2.341 172.585 174.900 0.043 0.000 1.275 113 G CA -0.502 44.623 45.100 0.042 0.000 0.871 113 G HN 0.094 nan 8.290 nan 0.000 0.603 114 P HA 0.116 nan 4.420 nan 0.000 0.230 114 P C 0.283 177.612 177.300 0.047 0.000 1.158 114 P CA 1.406 64.586 63.100 0.133 0.000 0.769 114 P CB 0.210 31.965 31.700 0.093 0.000 0.807 115 D N -0.711 119.672 120.400 -0.029 0.000 2.571 115 D HA 0.196 4.836 4.640 0.000 0.000 0.239 115 D C 0.058 176.255 176.300 -0.171 0.000 1.267 115 D CA 0.104 54.050 54.000 -0.090 0.000 0.823 115 D CB 0.887 41.657 40.800 -0.049 0.000 1.056 115 D HN 0.161 nan 8.370 nan 0.000 0.494 116 K N 0.538 120.820 120.400 -0.197 0.000 2.588 116 K HA 0.226 4.546 4.320 0.000 0.000 0.250 116 K C -1.355 175.139 176.600 -0.176 0.000 0.972 116 K CA -0.599 55.569 56.287 -0.199 0.000 0.821 116 K CB 1.740 34.192 32.500 -0.080 0.000 1.249 116 K HN -0.239 nan 8.250 nan 0.000 0.442 117 Y N 1.594 121.871 120.300 -0.039 0.000 2.526 117 Y HA 0.028 4.578 4.550 0.001 0.000 0.330 117 Y C 0.814 176.694 175.900 -0.033 0.000 1.156 117 Y CA -0.089 57.986 58.100 -0.042 0.000 1.419 117 Y CB 0.396 38.806 38.460 -0.083 0.000 1.250 117 Y HN 0.458 nan 8.280 nan 0.000 0.540 118 Q N 3.305 123.193 119.800 0.146 0.000 2.274 118 Q HA 0.148 4.488 4.340 0.000 0.000 0.280 118 Q C -1.039 174.973 176.000 0.020 0.000 1.047 118 Q CA 0.196 56.008 55.803 0.015 0.000 0.907 118 Q CB 0.321 29.013 28.738 -0.077 0.000 1.171 118 Q HN 0.450 nan 8.270 nan 0.000 0.381 119 M N 4.021 123.566 119.600 -0.091 0.000 2.423 119 M HA 0.434 4.914 4.480 0.000 0.000 0.335 119 M C -0.908 175.254 176.300 -0.230 0.000 1.177 119 M CA -0.378 54.900 55.300 -0.036 0.000 1.038 119 M CB 0.790 33.374 32.600 -0.026 0.000 1.641 119 M HN 0.497 nan 8.290 nan 0.000 0.455 120 F N 1.058 120.823 119.950 -0.308 0.000 2.480 120 F HA 0.381 4.909 4.527 0.000 0.000 0.329 120 F C 1.071 176.716 175.800 -0.259 0.000 1.091 120 F CA -0.776 56.947 58.000 -0.462 0.000 0.972 120 F CB 1.007 39.424 39.000 -0.973 0.000 1.150 120 F HN 0.491 nan 8.300 nan 0.000 0.467 121 N N 3.370 122.140 118.700 0.117 0.000 3.052 121 N HA 0.078 4.819 4.740 0.000 0.000 0.302 121 N C 1.460 177.166 175.510 0.326 0.000 1.332 121 N CA 0.113 53.275 53.050 0.186 0.000 1.129 121 N CB 0.142 38.741 38.487 0.186 0.000 1.436 121 N HN 0.589 nan 8.380 nan 0.000 0.536 122 L N 0.450 121.824 121.223 0.251 0.000 2.095 122 L HA -0.220 4.120 4.340 0.000 0.000 0.229 122 L C 1.238 178.343 176.870 0.392 0.000 1.097 122 L CA 1.634 56.660 54.840 0.310 0.000 0.813 122 L CB -0.526 41.406 42.059 -0.212 0.000 0.907 122 L HN 0.448 nan 8.230 nan 0.000 0.445 123 M N -0.712 119.029 119.600 0.236 0.000 2.245 123 M HA 0.264 4.745 4.480 0.000 0.000 0.335 123 M C 1.375 177.793 176.300 0.197 0.000 1.155 123 M CA 1.202 56.635 55.300 0.223 0.000 1.055 123 M CB 0.356 33.045 32.600 0.148 0.000 1.670 123 M HN 0.358 nan 8.290 nan 0.000 0.447 124 G N 2.872 111.775 108.800 0.172 0.000 2.302 124 G HA2 -0.344 3.616 3.960 0.000 0.000 0.263 124 G HA3 -0.344 3.616 3.960 0.000 0.000 0.263 124 G C -0.018 174.914 174.900 0.053 0.000 0.995 124 G CA 0.838 46.001 45.100 0.104 0.000 0.622 124 G HN 0.800 nan 8.290 nan 0.000 0.538 125 N N 0.317 119.049 118.700 0.053 0.000 2.525 125 N HA 0.605 5.346 4.740 0.000 0.000 0.288 125 N C -0.433 174.985 175.510 -0.152 0.000 1.242 125 N CA -0.499 52.459 53.050 -0.154 0.000 0.905 125 N CB 1.041 39.231 38.487 -0.495 0.000 1.258 125 N HN 0.616 nan 8.380 nan 0.000 0.551 126 E N 0.094 120.104 120.200 -0.316 0.000 2.336 126 E HA 0.526 4.877 4.350 0.000 0.000 0.267 126 E C -1.430 175.125 176.600 -0.076 0.000 0.906 126 E CA -0.941 55.307 56.400 -0.255 0.000 0.781 126 E CB 1.989 31.572 29.700 -0.195 0.000 1.261 126 E HN 0.420 nan 8.360 nan 0.000 0.436 127 L N 0.779 122.164 121.223 0.269 0.000 2.335 127 L HA 0.899 5.239 4.340 0.000 0.000 0.268 127 L C -1.238 175.773 176.870 0.235 0.000 1.016 127 L CA -0.460 54.672 54.840 0.488 0.000 0.805 127 L CB 1.840 44.326 42.059 0.711 0.000 1.311 127 L HN 0.826 nan 8.230 nan 0.000 0.456 128 A N 1.404 124.390 122.820 0.276 0.000 2.556 128 A HA 0.870 5.190 4.320 0.000 0.000 0.294 128 A C -1.465 176.271 177.584 0.253 0.000 1.091 128 A CA -0.301 51.813 52.037 0.129 0.000 0.704 128 A CB 1.215 20.333 19.000 0.197 0.000 1.300 128 A HN 1.046 nan 8.150 nan 0.000 0.406 129 F N -0.564 119.392 119.950 0.010 0.000 2.678 129 F HA 0.688 5.215 4.527 0.000 0.000 0.308 129 F C -1.022 174.758 175.800 -0.034 0.000 1.118 129 F CA -1.108 56.901 58.000 0.014 0.000 0.959 129 F CB 0.738 39.717 39.000 -0.034 0.000 1.305 129 F HN 0.445 nan 8.300 nan 0.000 0.443 130 D N 0.759 121.247 120.400 0.146 0.000 2.507 130 D HA 0.687 5.327 4.640 0.000 0.000 0.280 130 D C -0.932 175.397 176.300 0.048 0.000 1.219 130 D CA -0.492 53.493 54.000 -0.026 0.000 1.085 130 D CB 1.825 42.632 40.800 0.012 0.000 1.134 130 D HN 0.713 nan 8.370 nan 0.000 0.583 131 V N -0.235 119.564 119.914 -0.192 0.000 2.827 131 V HA 0.149 4.269 4.120 0.000 0.000 0.250 131 V C -2.250 173.577 176.094 -0.444 0.000 1.755 131 V CA -0.765 61.393 62.300 -0.236 0.000 0.888 131 V CB 2.106 33.835 31.823 -0.156 0.000 1.303 131 V HN 0.536 nan 8.190 nan 0.000 0.470 132 D N 5.364 125.583 120.400 -0.301 0.000 2.414 132 D HA 0.609 5.249 4.640 0.000 0.000 0.232 132 D C 0.277 176.444 176.300 -0.221 0.000 1.070 132 D CA -0.219 53.643 54.000 -0.230 0.000 0.839 132 D CB 1.507 42.220 40.800 -0.145 0.000 1.079 132 D HN 0.651 nan 8.370 nan 0.000 0.521 133 L N 1.587 122.732 121.223 -0.129 0.000 3.168 133 L HA 0.352 4.692 4.340 0.000 0.000 0.277 133 L C 1.434 178.299 176.870 -0.008 0.000 1.245 133 L CA -0.470 54.337 54.840 -0.054 0.000 1.035 133 L CB 0.137 42.263 42.059 0.112 0.000 1.399 133 L HN 0.193 nan 8.230 nan 0.000 0.580 134 S N -1.136 114.541 115.700 -0.039 0.000 2.500 134 S HA -0.121 4.350 4.470 0.000 0.000 0.239 134 S C 1.376 175.928 174.600 -0.081 0.000 0.989 134 S CA 1.292 59.462 58.200 -0.050 0.000 0.951 134 S CB -0.857 62.309 63.200 -0.056 0.000 0.759 134 S HN 0.658 nan 8.310 nan 0.000 0.523 135 T N -1.490 113.007 114.554 -0.095 0.000 3.040 135 T HA 0.395 4.746 4.350 0.000 0.000 0.266 135 T C 0.095 174.684 174.700 -0.185 0.000 1.005 135 T CA -0.345 61.670 62.100 -0.143 0.000 0.906 135 T CB 0.169 68.983 68.868 -0.089 0.000 1.082 135 T HN 0.146 nan 8.240 nan 0.000 0.531 136 V N 3.168 123.001 119.914 -0.135 0.000 2.372 136 V HA 0.316 4.436 4.120 0.000 0.000 0.261 136 V C 0.208 176.212 176.094 -0.151 0.000 1.055 136 V CA -0.480 61.728 62.300 -0.154 0.000 0.930 136 V CB 0.447 32.219 31.823 -0.084 0.000 1.031 136 V HN 0.361 nan 8.190 nan 0.000 0.479 137 E N 1.588 121.634 120.200 -0.255 0.000 2.561 137 E HA 0.357 4.707 4.350 0.000 0.000 0.254 137 E C 0.238 176.699 176.600 -0.231 0.000 1.213 137 E CA -0.555 55.692 56.400 -0.254 0.000 0.995 137 E CB 1.183 30.641 29.700 -0.404 0.000 1.233 137 E HN 0.615 nan 8.360 nan 0.000 0.556 138 c N 0.473 118.890 118.600 -0.305 0.000 2.812 138 c HA 0.275 4.845 4.570 0.000 0.000 0.395 138 c C 1.665 175.624 174.090 -0.218 0.000 1.256 138 c CA 1.153 57.285 56.329 -0.328 0.000 1.962 138 c CB -1.184 41.099 42.510 -0.377 0.000 2.701 138 c HN 0.886 nan 8.230 nan 0.000 0.702 139 G N 1.365 110.032 108.800 -0.223 0.000 2.596 139 G HA2 -0.244 3.716 3.960 0.000 0.000 0.295 139 G HA3 -0.244 3.716 3.960 0.000 0.000 0.295 139 G C -0.017 174.718 174.900 -0.274 0.000 1.240 139 G CA 0.056 45.030 45.100 -0.210 0.000 0.985 139 G HN 1.369 nan 8.290 nan 0.000 0.555 140 I N -0.591 119.810 120.570 -0.281 0.000 6.005 140 I HA -0.249 3.921 4.170 0.000 0.000 0.126 140 I C -0.033 175.869 176.117 -0.357 0.000 1.326 140 I CA 1.274 62.353 61.300 -0.368 0.000 2.551 140 I CB -0.242 37.444 38.000 -0.524 0.000 2.439 140 I HN 0.959 nan 8.210 nan 0.000 0.301 141 N N 3.823 122.308 118.700 -0.359 0.000 2.519 141 N HA 0.373 5.113 4.740 0.000 0.000 0.286 141 N C -0.909 174.667 175.510 0.110 0.000 1.079 141 N CA -0.379 52.517 53.050 -0.257 0.000 0.878 141 N CB 1.692 39.787 38.487 -0.653 0.000 1.375 141 N HN 0.595 nan 8.380 nan 0.000 0.514 142 S N 2.433 118.253 115.700 0.199 0.000 2.404 142 S HA 0.824 5.295 4.470 0.000 0.000 0.309 142 S C -0.257 174.789 174.600 0.744 0.000 1.076 142 S CA -0.604 57.828 58.200 0.386 0.000 1.095 142 S CB 0.466 63.744 63.200 0.130 0.000 0.972 142 S HN 0.597 nan 8.310 nan 0.000 0.484 143 A N 3.923 127.259 122.820 0.859 0.000 2.413 143 A HA 0.846 5.166 4.320 0.000 0.000 0.307 143 A C -1.103 176.724 177.584 0.406 0.000 1.087 143 A CA -0.902 51.574 52.037 0.732 0.000 0.750 143 A CB 1.566 20.888 19.000 0.536 0.000 1.296 143 A HN 0.994 nan 8.150 nan 0.000 0.423 144 L N 2.411 123.664 121.223 0.051 0.000 2.406 144 L HA 0.778 5.118 4.340 0.000 0.000 0.272 144 L C -1.453 175.381 176.870 -0.060 0.000 0.980 144 L CA -0.624 53.954 54.840 -0.436 0.000 0.831 144 L CB 1.596 42.785 42.059 -1.451 0.000 1.253 144 L HN 0.943 nan 8.230 nan 0.000 0.406 145 Y N 2.146 122.253 120.300 -0.322 0.000 2.705 145 Y HA 0.584 5.135 4.550 0.001 0.000 0.332 145 Y C -2.015 173.718 175.900 -0.278 0.000 1.221 145 Y CA -2.060 55.907 58.100 -0.221 0.000 1.059 145 Y CB 0.992 39.469 38.460 0.028 0.000 1.298 145 Y HN 0.281 nan 8.280 nan 0.000 0.459 146 F N 2.624 122.511 119.950 -0.105 0.000 2.375 146 F HA 0.607 5.135 4.527 0.000 0.000 0.361 146 F C -0.235 175.469 175.800 -0.160 0.000 1.117 146 F CA -1.172 56.685 58.000 -0.239 0.000 1.037 146 F CB 1.814 40.691 39.000 -0.205 0.000 1.192 146 F HN 0.508 nan 8.300 nan 0.000 0.452 147 V N 0.900 120.773 119.914 -0.068 0.000 2.630 147 V HA 0.735 4.855 4.120 0.000 0.000 0.305 147 V C 0.268 176.326 176.094 -0.060 0.000 1.046 147 V CA -1.010 61.279 62.300 -0.018 0.000 0.934 147 V CB 1.481 33.303 31.823 -0.002 0.000 1.003 147 V HN 0.793 nan 8.190 nan 0.000 0.451 148 A N 4.269 127.065 122.820 -0.040 0.000 3.019 148 A HA 0.482 4.802 4.320 0.000 0.000 0.262 148 A C 0.592 178.182 177.584 0.010 0.000 1.509 148 A CA -0.313 51.709 52.037 -0.026 0.000 1.159 148 A CB -0.906 18.090 19.000 -0.006 0.000 1.042 148 A HN 0.912 nan 8.150 nan 0.000 0.641 149 M N 0.282 119.865 119.600 -0.029 0.000 1.790 149 M HA 0.050 4.531 4.480 0.000 0.000 0.172 149 M C 0.631 176.949 176.300 0.030 0.000 1.275 149 M CA 1.079 56.384 55.300 0.009 0.000 0.784 149 M CB 0.201 32.650 32.600 -0.252 0.000 1.117 149 M HN 0.497 nan 8.290 nan 0.000 0.337 150 E N 0.288 120.498 120.200 0.017 0.000 2.214 150 E HA 0.073 4.424 4.350 0.000 0.000 0.274 150 E C 0.334 177.020 176.600 0.143 0.000 0.977 150 E CA -0.622 55.794 56.400 0.027 0.000 0.827 150 E CB 1.168 30.830 29.700 -0.062 0.000 1.130 150 E HN 0.493 nan 8.360 nan 0.000 0.394 151 E N 1.679 121.925 120.200 0.077 0.000 2.114 151 E HA -0.210 4.140 4.350 0.000 0.000 0.199 151 E C 0.748 177.366 176.600 0.030 0.000 1.008 151 E CA 1.528 57.974 56.400 0.077 0.000 0.810 151 E CB 0.082 29.787 29.700 0.009 0.000 0.739 151 E HN 0.548 nan 8.360 nan 0.000 0.456 152 D N -2.204 118.183 120.400 -0.021 0.000 2.463 152 D HA 0.145 4.785 4.640 0.000 0.000 0.224 152 D C 1.132 177.372 176.300 -0.100 0.000 1.174 152 D CA 0.531 54.458 54.000 -0.121 0.000 0.829 152 D CB 0.199 40.949 40.800 -0.084 0.000 0.993 152 D HN 0.210 nan 8.370 nan 0.000 0.497 153 G N 0.258 109.101 108.800 0.071 0.000 2.212 153 G HA2 -0.203 3.757 3.960 0.000 0.000 0.266 153 G HA3 -0.203 3.757 3.960 0.000 0.000 0.266 153 G C 1.089 176.007 174.900 0.031 0.000 0.978 153 G CA 0.288 45.514 45.100 0.210 0.000 0.632 153 G HN 1.460 nan 8.290 nan 0.000 0.537 154 G N -1.234 107.550 108.800 -0.027 0.000 2.173 154 G HA2 -0.113 3.847 3.960 0.000 0.000 0.174 154 G HA3 -0.113 3.847 3.960 0.000 0.000 0.174 154 G C 0.933 175.879 174.900 0.078 0.000 1.025 154 G CA 0.997 46.101 45.100 0.006 0.000 0.706 154 G HN 0.660 nan 8.290 nan 0.000 0.499 155 M N -0.137 119.462 119.600 -0.002 0.000 2.115 155 M HA 0.096 4.576 4.480 0.000 0.000 0.261 155 M C 2.933 179.216 176.300 -0.029 0.000 1.079 155 M CA 2.246 57.540 55.300 -0.009 0.000 1.143 155 M CB -0.315 32.267 32.600 -0.031 0.000 1.332 155 M HN 0.520 nan 8.290 nan 0.000 0.421 156 A N -0.548 122.233 122.820 -0.066 0.000 1.930 156 A HA -0.091 4.229 4.320 0.000 0.000 0.217 156 A C 2.165 179.650 177.584 -0.164 0.000 1.175 156 A CA 1.833 53.814 52.037 -0.094 0.000 0.627 156 A CB -0.657 18.291 19.000 -0.087 0.000 0.815 156 A HN 0.467 nan 8.150 nan 0.000 0.443 157 S N -1.806 113.739 115.700 -0.259 0.000 2.481 157 S HA 0.025 4.495 4.470 0.000 0.000 0.231 157 S C -0.308 173.857 174.600 -0.725 0.000 0.996 157 S CA 0.649 58.522 58.200 -0.545 0.000 0.942 157 S CB -0.242 62.489 63.200 -0.783 0.000 0.768 157 S HN 0.605 nan 8.310 nan 0.000 0.520 158 Y N 0.089 120.334 120.300 -0.092 0.000 2.512 158 Y HA 0.314 4.864 4.550 0.000 0.000 0.326 158 Y C -2.383 173.471 175.900 -0.077 0.000 1.008 158 Y CA -2.556 55.496 58.100 -0.081 0.000 1.139 158 Y CB 0.599 39.001 38.460 -0.097 0.000 1.137 158 Y HN 0.046 nan 8.280 nan 0.000 0.630 159 P HA -0.119 nan 4.420 nan 0.000 0.236 159 P C 1.258 178.554 177.300 -0.006 0.000 1.172 159 P CA 1.284 64.383 63.100 -0.002 0.000 0.759 159 P CB 0.215 31.903 31.700 -0.021 0.000 0.843 160 S N -1.416 114.289 115.700 0.010 0.000 2.414 160 S HA -0.060 4.410 4.470 0.000 0.000 0.227 160 S C 1.217 175.762 174.600 -0.092 0.000 1.022 160 S CA 0.006 58.187 58.200 -0.030 0.000 0.958 160 S CB -1.196 61.998 63.200 -0.010 0.000 0.797 160 S HN 0.047 nan 8.310 nan 0.000 0.493 161 N N 3.111 121.762 118.700 -0.081 0.000 2.406 161 N HA 0.040 4.780 4.740 0.000 0.000 0.274 161 N C 0.362 175.817 175.510 -0.092 0.000 1.249 161 N CA 0.061 53.026 53.050 -0.142 0.000 0.951 161 N CB 0.304 38.729 38.487 -0.103 0.000 1.241 161 N HN 0.595 nan 8.380 nan 0.000 0.485 162 Q N 2.110 121.837 119.800 -0.122 0.000 2.198 162 Q HA 0.256 4.596 4.340 0.000 0.000 0.209 162 Q C 0.688 176.647 176.000 -0.069 0.000 0.848 162 Q CA -0.204 55.550 55.803 -0.081 0.000 0.974 162 Q CB 0.538 29.226 28.738 -0.084 0.000 1.115 162 Q HN 0.596 nan 8.270 nan 0.000 0.494 163 A N 1.561 124.334 122.820 -0.078 0.000 1.887 163 A HA 0.457 4.778 4.320 0.000 0.000 0.210 163 A C 1.217 178.899 177.584 0.165 0.000 1.221 163 A CA 1.022 53.067 52.037 0.013 0.000 0.635 163 A CB -0.624 18.347 19.000 -0.049 0.000 0.881 163 A HN 0.460 nan 8.150 nan 0.000 0.456 164 G N -2.154 106.685 108.800 0.065 0.000 2.877 164 G HA2 0.146 4.106 3.960 0.000 0.000 0.279 164 G HA3 0.146 4.106 3.960 0.000 0.000 0.279 164 G C 1.030 175.931 174.900 0.002 0.000 1.431 164 G CA 0.464 45.574 45.100 0.015 0.000 0.883 164 G HN 1.590 nan 8.290 nan 0.000 0.547 165 A N -0.146 122.534 122.820 -0.234 0.000 2.009 165 A HA -0.228 4.092 4.320 0.000 0.000 0.222 165 A C 2.403 179.803 177.584 -0.306 0.000 1.175 165 A CA 2.708 54.354 52.037 -0.651 0.000 0.651 165 A CB -0.502 17.711 19.000 -1.311 0.000 0.815 165 A HN 1.214 nan 8.150 nan 0.000 0.459 166 R N -2.403 118.002 120.500 -0.158 0.000 2.193 166 R HA -0.086 4.254 4.340 0.000 0.000 0.229 166 R C -0.049 176.130 176.300 -0.202 0.000 1.110 166 R CA 1.240 57.268 56.100 -0.120 0.000 0.988 166 R CB -0.344 29.900 30.300 -0.093 0.000 0.871 166 R HN 0.589 nan 8.270 nan 0.000 0.458 167 Y N 0.441 120.804 120.300 0.105 0.000 2.525 167 Y HA 0.340 4.890 4.550 0.000 0.000 0.365 167 Y C 0.892 176.871 175.900 0.132 0.000 0.929 167 Y CA -1.057 57.116 58.100 0.122 0.000 1.196 167 Y CB 0.780 39.289 38.460 0.083 0.000 1.232 167 Y HN 0.165 nan 8.280 nan 0.000 0.613 168 G N 1.497 110.453 108.800 0.259 0.000 2.374 168 G HA2 -0.361 3.600 3.960 0.000 0.000 0.296 168 G HA3 -0.361 3.600 3.960 0.000 0.000 0.296 168 G C 0.689 175.839 174.900 0.418 0.000 0.801 168 G CA 1.084 46.425 45.100 0.403 0.000 0.926 168 G HN 0.510 nan 8.290 nan 0.000 0.488 169 T N -3.656 111.104 114.554 0.344 0.000 2.753 169 T HA 0.514 4.864 4.350 0.000 0.000 0.309 169 T C 1.835 176.696 174.700 0.268 0.000 1.043 169 T CA 0.344 62.603 62.100 0.265 0.000 0.964 169 T CB 1.191 70.147 68.868 0.147 0.000 1.206 169 T HN 1.805 nan 8.240 nan 0.000 0.528 170 G N -0.775 108.143 108.800 0.196 0.000 2.175 170 G HA2 -0.301 3.660 3.960 0.000 0.000 0.265 170 G HA3 -0.301 3.660 3.960 0.000 0.000 0.265 170 G C -0.050 174.986 174.900 0.226 0.000 0.979 170 G CA 0.542 45.738 45.100 0.160 0.000 0.663 170 G HN 1.158 nan 8.290 nan 0.000 0.533 171 Y N 1.133 121.463 120.300 0.050 0.000 2.788 171 Y HA 0.296 4.846 4.550 0.000 0.000 0.341 171 Y C 0.876 176.791 175.900 0.025 0.000 1.258 171 Y CA -0.255 57.829 58.100 -0.025 0.000 1.503 171 Y CB 0.276 38.809 38.460 0.120 0.000 1.325 171 Y HN 1.023 nan 8.280 nan 0.000 0.614 172 c N 5.411 123.517 118.600 -0.823 0.000 3.181 172 c HA 0.728 5.298 4.570 0.000 0.000 0.362 172 c C -1.130 172.470 174.090 -0.816 0.000 1.125 172 c CA -0.369 55.461 56.329 -0.831 0.000 1.265 172 c CB 0.877 43.004 42.510 -0.639 0.000 1.632 172 c HN 0.970 nan 8.230 nan 0.000 0.525 173 D N 2.328 122.330 120.400 -0.665 0.000 3.402 173 D HA 0.692 5.332 4.640 0.000 0.000 0.287 173 D C 0.627 176.759 176.300 -0.279 0.000 1.365 173 D CA 0.280 54.086 54.000 -0.325 0.000 1.012 173 D CB 0.736 41.449 40.800 -0.145 0.000 1.325 173 D HN 0.935 nan 8.370 nan 0.000 0.627 174 A N -1.267 121.410 122.820 -0.238 0.000 2.229 174 A HA 0.054 4.374 4.320 0.000 0.000 0.211 174 A C 1.395 178.814 177.584 -0.275 0.000 1.193 174 A CA 0.169 52.056 52.037 -0.250 0.000 0.879 174 A CB -0.231 18.577 19.000 -0.321 0.000 0.911 174 A HN 0.334 nan 8.150 nan 0.000 0.492 175 Q N -0.750 118.876 119.800 -0.289 0.000 2.444 175 Q HA 0.112 4.453 4.340 0.000 0.000 0.206 175 Q C 0.042 175.899 176.000 -0.239 0.000 0.948 175 Q CA 0.523 56.187 55.803 -0.232 0.000 0.946 175 Q CB -0.872 27.760 28.738 -0.176 0.000 1.027 175 Q HN 0.611 nan 8.270 nan 0.000 0.513 176 c N 0.681 119.104 118.600 -0.296 0.000 0.623 176 c HA -0.106 4.464 4.570 0.000 0.000 0.099 176 c C 1.088 174.923 174.090 -0.426 0.000 0.315 176 c CA -0.349 55.779 56.329 -0.335 0.000 1.710 176 c CB -1.256 41.113 42.510 -0.235 0.000 2.973 176 c HN 0.603 nan 8.230 nan 0.000 0.988 177 A N 4.203 126.763 122.820 -0.433 0.000 3.117 177 A HA 0.247 4.567 4.320 0.000 0.000 0.255 177 A C 1.488 178.841 177.584 -0.386 0.000 1.583 177 A CA -0.046 51.728 52.037 -0.438 0.000 1.234 177 A CB -0.214 18.614 19.000 -0.287 0.000 1.076 177 A HN 0.863 nan 8.150 nan 0.000 0.653 178 R N 0.516 120.716 120.500 -0.500 0.000 2.341 178 R HA -0.138 4.202 4.340 0.000 0.000 0.213 178 R C 1.006 177.172 176.300 -0.223 0.000 1.082 178 R CA 1.241 57.171 56.100 -0.284 0.000 1.017 178 R CB -0.026 30.149 30.300 -0.209 0.000 0.860 178 R HN 0.814 nan 8.270 nan 0.000 0.473 179 D N 1.215 121.430 120.400 -0.307 0.000 2.084 179 D HA -0.142 4.498 4.640 0.000 0.000 0.199 179 D C 0.893 177.279 176.300 0.143 0.000 0.981 179 D CA 0.118 54.100 54.000 -0.030 0.000 0.841 179 D CB -0.674 40.220 40.800 0.157 0.000 0.997 179 D HN 0.033 nan 8.370 nan 0.000 0.454 180 L N 0.640 121.946 121.223 0.138 0.000 4.111 180 L HA -0.206 4.135 4.340 0.000 0.000 0.508 180 L C 0.623 177.648 176.870 0.259 0.000 1.131 180 L CA 0.661 55.615 54.840 0.191 0.000 0.614 180 L CB -0.070 42.081 42.059 0.153 0.000 0.820 180 L HN 0.128 nan 8.230 nan 0.000 0.967 181 K N 3.870 124.320 120.400 0.085 0.000 2.827 181 K HA 0.350 4.671 4.320 0.000 0.000 0.222 181 K C -1.317 175.120 176.600 -0.271 0.000 1.114 181 K CA 0.093 56.272 56.287 -0.180 0.000 1.206 181 K CB 0.097 32.118 32.500 -0.799 0.000 1.035 181 K HN 0.280 nan 8.250 nan 0.000 0.464 182 F N -1.266 118.794 119.950 0.182 0.000 2.669 182 F HA 0.043 4.570 4.527 0.000 0.000 0.300 182 F C -1.186 174.671 175.800 0.094 0.000 0.937 182 F CA -1.114 56.968 58.000 0.136 0.000 1.096 182 F CB 0.541 39.592 39.000 0.084 0.000 1.384 182 F HN -0.373 nan 8.300 nan 0.000 0.670 183 V N 1.488 121.559 119.914 0.262 0.000 2.656 183 V HA 0.755 4.875 4.120 0.000 0.000 0.307 183 V C 0.569 176.603 176.094 -0.100 0.000 1.051 183 V CA -0.624 61.733 62.300 0.095 0.000 0.893 183 V CB 1.652 33.528 31.823 0.089 0.000 0.999 183 V HN 1.220 nan 8.190 nan 0.000 0.426 184 G N 3.004 111.562 108.800 -0.403 0.000 2.395 184 G HA2 0.060 4.020 3.960 0.000 0.000 0.300 184 G HA3 0.060 4.020 3.960 0.000 0.000 0.300 184 G C 1.092 175.554 174.900 -0.729 0.000 0.998 184 G CA 0.651 44.962 45.100 -1.314 0.000 1.046 184 G HN 2.497 nan 8.290 nan 0.000 0.513 185 G N -1.221 107.369 108.800 -0.351 0.000 2.305 185 G HA2 -0.163 3.797 3.960 0.000 0.000 0.287 185 G HA3 -0.163 3.797 3.960 0.000 0.000 0.287 185 G C 0.250 175.156 174.900 0.010 0.000 1.036 185 G CA 1.154 46.168 45.100 -0.143 0.000 0.887 185 G HN 1.162 nan 8.290 nan 0.000 0.505 186 K N -1.029 119.481 120.400 0.185 0.000 2.508 186 K HA 0.809 5.130 4.320 0.000 0.000 0.260 186 K C 0.038 176.928 176.600 0.483 0.000 0.949 186 K CA -0.216 56.255 56.287 0.307 0.000 0.834 186 K CB 1.858 34.460 32.500 0.171 0.000 1.365 186 K HN 0.730 nan 8.250 nan 0.000 0.437 187 A N 0.924 123.912 122.820 0.280 0.000 2.279 187 A HA 0.354 4.674 4.320 0.000 0.000 0.303 187 A C 0.370 177.917 177.584 -0.062 0.000 1.108 187 A CA -0.343 51.672 52.037 -0.037 0.000 0.830 187 A CB 0.235 19.049 19.000 -0.310 0.000 1.106 187 A HN 0.682 nan 8.150 nan 0.000 0.493 188 N N 0.390 119.082 118.700 -0.014 0.000 2.238 188 N HA 0.028 4.769 4.740 0.000 0.000 0.222 188 N C 1.153 176.610 175.510 -0.088 0.000 1.133 188 N CA -0.037 53.074 53.050 0.100 0.000 0.854 188 N CB -0.141 38.598 38.487 0.421 0.000 1.041 188 N HN 0.693 nan 8.380 nan 0.000 0.510 189 I N 0.793 120.859 120.570 -0.841 0.000 2.229 189 I HA -0.223 3.947 4.170 0.000 0.000 0.250 189 I C 0.439 176.318 176.117 -0.396 0.000 1.096 189 I CA 1.253 61.880 61.300 -1.121 0.000 1.358 189 I CB 0.075 37.291 38.000 -1.307 0.000 1.047 189 I HN -0.020 nan 8.210 nan 0.000 0.422 190 E N 1.659 121.695 120.200 -0.273 0.000 2.606 190 E HA 0.047 4.397 4.350 0.000 0.000 0.248 190 E C 1.089 177.641 176.600 -0.080 0.000 1.005 190 E CA 0.819 57.123 56.400 -0.160 0.000 0.946 190 E CB -0.500 29.099 29.700 -0.168 0.000 0.928 190 E HN 0.517 nan 8.360 nan 0.000 0.494 191 G N 4.706 113.484 108.800 -0.037 0.000 2.321 191 G HA2 -0.272 3.688 3.960 0.000 0.000 0.287 191 G HA3 -0.272 3.688 3.960 0.000 0.000 0.287 191 G C 0.140 175.087 174.900 0.078 0.000 1.018 191 G CA 0.296 45.400 45.100 0.007 0.000 0.855 191 G HN 0.616 nan 8.290 nan 0.000 0.507 192 W N 1.045 122.315 121.300 -0.050 0.000 2.397 192 W HA 0.438 5.098 4.660 0.001 0.000 0.327 192 W C 0.016 176.587 176.519 0.087 0.000 1.421 192 W CA 0.120 57.496 57.345 0.052 0.000 1.288 192 W CB 0.315 29.873 29.460 0.163 0.000 1.312 192 W HN 0.188 nan 8.180 nan 0.000 0.559 193 K N 4.828 125.180 120.400 -0.080 0.000 2.235 193 K HA 0.246 4.566 4.320 0.000 0.000 0.266 193 K C 0.622 177.157 176.600 -0.109 0.000 0.980 193 K CA -0.538 55.728 56.287 -0.035 0.000 0.849 193 K CB 1.955 34.413 32.500 -0.069 0.000 1.098 193 K HN 0.273 nan 8.250 nan 0.000 0.445 194 S N 0.561 116.326 115.700 0.108 0.000 2.629 194 S HA 0.024 4.494 4.470 0.000 0.000 0.250 194 S C 0.216 174.844 174.600 0.047 0.000 1.318 194 S CA -0.285 58.016 58.200 0.167 0.000 0.970 194 S CB 0.519 63.825 63.200 0.176 0.000 0.996 194 S HN 0.591 nan 8.310 nan 0.000 0.563 195 S N -0.477 115.269 115.700 0.077 0.000 2.578 195 S HA 0.357 4.828 4.470 0.000 0.000 0.301 195 S C 1.176 175.792 174.600 0.027 0.000 1.091 195 S CA -0.254 57.968 58.200 0.036 0.000 1.032 195 S CB 1.128 64.372 63.200 0.073 0.000 1.064 195 S HN 0.764 nan 8.310 nan 0.000 0.508 196 T N 0.656 115.202 114.554 -0.014 0.000 3.025 196 T HA -0.012 4.339 4.350 0.000 0.000 0.270 196 T C 1.208 175.907 174.700 -0.001 0.000 1.126 196 T CA 1.435 63.513 62.100 -0.037 0.000 1.105 196 T CB -0.389 68.408 68.868 -0.118 0.000 0.884 196 T HN 1.019 nan 8.240 nan 0.000 0.522 197 S N -1.657 114.088 115.700 0.075 0.000 1.972 197 S HA 0.086 4.557 4.470 0.000 0.000 0.236 197 S C -0.431 174.312 174.600 0.237 0.000 0.881 197 S CA -0.299 57.956 58.200 0.090 0.000 1.563 197 S CB -0.524 62.663 63.200 -0.022 0.000 1.099 197 S HN 0.224 nan 8.310 nan 0.000 0.505 198 D N 4.958 125.583 120.400 0.376 0.000 2.383 198 D HA 0.350 4.991 4.640 0.000 0.000 0.245 198 D C -1.630 174.741 176.300 0.119 0.000 1.263 198 D CA -1.786 52.354 54.000 0.233 0.000 0.936 198 D CB 1.601 42.384 40.800 -0.028 0.000 1.053 198 D HN 0.221 nan 8.370 nan 0.000 0.507 199 P HA -0.020 nan 4.420 nan 0.000 0.239 199 P C 0.171 177.478 177.300 0.012 0.000 1.184 199 P CA 0.523 63.649 63.100 0.045 0.000 0.760 199 P CB 0.573 32.288 31.700 0.024 0.000 0.884 200 N N -1.496 117.221 118.700 0.028 0.000 2.113 200 N HA 0.159 4.899 4.740 0.000 0.000 0.223 200 N C 0.510 176.110 175.510 0.149 0.000 1.310 200 N CA -0.017 53.034 53.050 0.001 0.000 0.896 200 N CB 1.256 39.725 38.487 -0.029 0.000 1.097 200 N HN 0.065 nan 8.380 nan 0.000 0.507 201 A N 0.123 123.046 122.820 0.172 0.000 2.326 201 A HA 0.939 5.259 4.320 0.000 0.000 0.303 201 A C 0.479 178.273 177.584 0.350 0.000 1.164 201 A CA 0.007 52.200 52.037 0.260 0.000 0.929 201 A CB 1.005 20.060 19.000 0.092 0.000 1.363 201 A HN 0.154 nan 8.150 nan 0.000 0.498 202 G N -2.791 106.115 108.800 0.178 0.000 2.320 202 G HA2 0.558 4.518 3.960 0.000 0.000 0.296 202 G HA3 0.558 4.518 3.960 0.000 0.000 0.296 202 G C -1.864 172.638 174.900 -0.663 0.000 1.306 202 G CA 0.127 45.069 45.100 -0.264 0.000 0.836 202 G HN 1.400 nan 8.290 nan 0.000 0.517 203 V N -0.500 118.880 119.914 -0.891 0.000 2.971 203 V HA 0.949 5.070 4.120 0.000 0.000 0.309 203 V C 0.687 176.407 176.094 -0.624 0.000 1.130 203 V CA 0.269 62.212 62.300 -0.595 0.000 0.964 203 V CB 1.581 33.333 31.823 -0.118 0.000 1.029 203 V HN 1.744 nan 8.190 nan 0.000 0.427 204 G N 1.987 110.579 108.800 -0.346 0.000 3.166 204 G HA2 0.642 4.602 3.960 0.000 0.000 0.267 204 G HA3 0.642 4.602 3.960 0.000 0.000 0.267 204 G C -2.267 172.542 174.900 -0.151 0.000 1.256 204 G CA -0.605 44.405 45.100 -0.149 0.000 0.859 204 G HN 0.455 nan 8.290 nan 0.000 0.590 205 P HA -0.014 nan 4.420 nan 0.000 0.219 205 P C -0.347 176.712 177.300 -0.401 0.000 1.150 205 P CA 1.076 63.912 63.100 -0.439 0.000 0.814 205 P CB 0.155 31.368 31.700 -0.812 0.000 0.787 206 Y N -0.360 119.936 120.300 -0.006 0.000 2.377 206 Y HA 0.613 5.163 4.550 0.000 0.000 0.339 206 Y C 0.979 176.832 175.900 -0.079 0.000 1.011 206 Y CA -1.312 56.769 58.100 -0.032 0.000 1.093 206 Y CB 2.120 40.575 38.460 -0.009 0.000 1.201 206 Y HN -0.175 nan 8.280 nan 0.000 0.455 207 G N 1.046 109.884 108.800 0.063 0.000 2.530 207 G HA2 0.448 4.408 3.960 0.000 0.000 0.316 207 G HA3 0.448 4.408 3.960 0.000 0.000 0.316 207 G C -1.229 173.540 174.900 -0.219 0.000 1.298 207 G CA -0.879 44.148 45.100 -0.121 0.000 0.948 207 G HN 0.562 nan 8.290 nan 0.000 0.486 208 S N 0.100 115.609 115.700 -0.317 0.000 2.499 208 S HA 0.507 4.977 4.470 0.000 0.000 0.275 208 S C 0.068 174.275 174.600 -0.655 0.000 1.257 208 S CA -0.631 57.246 58.200 -0.538 0.000 1.050 208 S CB 0.725 63.599 63.200 -0.543 0.000 0.937 208 S HN 0.695 nan 8.310 nan 0.000 0.490 209 c N 2.375 120.442 118.600 -0.889 0.000 2.614 209 c HA 0.981 5.551 4.570 0.000 0.000 0.320 209 c C 0.472 174.014 174.090 -0.914 0.000 1.200 209 c CA -1.007 54.817 56.329 -0.842 0.000 1.700 209 c CB 0.043 42.141 42.510 -0.687 0.000 2.275 209 c HN 1.238 nan 8.230 nan 0.000 0.492 210 c N 0.108 118.447 118.600 -0.435 0.000 3.211 210 c HA 0.881 5.451 4.570 0.000 0.000 0.350 210 c C 0.145 174.193 174.090 -0.070 0.000 1.413 210 c CA -0.343 55.884 56.329 -0.171 0.000 1.203 210 c CB 0.473 42.877 42.510 -0.178 0.000 1.506 210 c HN 1.553 nan 8.230 nan 0.000 0.448 211 A N 0.270 123.087 122.820 -0.005 0.000 2.325 211 A HA 0.666 4.987 4.320 0.000 0.000 0.260 211 A C 0.040 177.652 177.584 0.047 0.000 1.133 211 A CA 0.390 52.443 52.037 0.027 0.000 0.801 211 A CB 0.128 19.145 19.000 0.028 0.000 1.092 211 A HN 1.099 nan 8.150 nan 0.000 0.504 212 E N -0.642 119.630 120.200 0.120 0.000 2.406 212 E HA 0.310 4.660 4.350 0.000 0.000 0.297 212 E C -1.852 174.878 176.600 0.218 0.000 0.917 212 E CA -0.529 56.002 56.400 0.217 0.000 0.795 212 E CB 1.040 30.898 29.700 0.264 0.000 1.285 212 E HN 0.386 nan 8.360 nan 0.000 0.400 213 I N 3.463 124.160 120.570 0.211 0.000 2.661 213 I HA 0.134 4.304 4.170 0.000 0.000 0.292 213 I C 0.073 176.334 176.117 0.241 0.000 1.189 213 I CA -0.511 60.877 61.300 0.148 0.000 1.123 213 I CB 0.077 38.128 38.000 0.085 0.000 1.709 213 I HN 0.470 nan 8.210 nan 0.000 0.566 214 D N 3.347 123.870 120.400 0.205 0.000 2.542 214 D HA 0.003 4.643 4.640 0.000 0.000 0.242 214 D C 1.565 178.101 176.300 0.393 0.000 1.207 214 D CA 0.225 54.386 54.000 0.269 0.000 1.172 214 D CB 0.709 41.609 40.800 0.167 0.000 1.126 214 D HN 0.130 nan 8.370 nan 0.000 0.500 215 V N 2.199 122.422 119.914 0.516 0.000 2.215 215 V HA -0.199 3.921 4.120 0.000 0.000 0.249 215 V C 1.147 177.747 176.094 0.843 0.000 1.054 215 V CA 1.328 64.082 62.300 0.756 0.000 1.012 215 V CB -0.174 31.923 31.823 0.457 0.000 0.639 215 V HN 0.585 nan 8.190 nan 0.000 0.448 216 W N 0.857 122.425 121.300 0.447 0.000 2.647 216 W HA 0.488 5.148 4.660 0.001 0.000 0.328 216 W C -1.021 175.771 176.519 0.455 0.000 1.018 216 W CA -0.650 56.990 57.345 0.491 0.000 1.245 216 W CB 1.493 31.310 29.460 0.595 0.000 1.356 216 W HN 0.258 nan 8.180 nan 0.000 0.443 217 E N 4.123 124.361 120.200 0.065 0.000 2.216 217 E HA 0.437 4.787 4.350 0.000 0.000 0.260 217 E C -0.539 175.915 176.600 -0.243 0.000 0.880 217 E CA -0.157 56.295 56.400 0.086 0.000 0.765 217 E CB 2.259 32.158 29.700 0.332 0.000 1.174 217 E HN 0.450 nan 8.360 nan 0.000 0.417 218 S N 2.877 118.476 115.700 -0.169 0.000 2.655 218 S HA 0.468 4.938 4.470 0.000 0.000 0.263 218 S C -1.695 172.944 174.600 0.065 0.000 1.091 218 S CA -1.062 57.032 58.200 -0.176 0.000 0.865 218 S CB 1.151 64.092 63.200 -0.432 0.000 1.146 218 S HN 0.523 nan 8.310 nan 0.000 0.482 219 N N -0.549 118.257 118.700 0.177 0.000 3.020 219 N HA 0.620 5.360 4.740 0.000 0.000 0.248 219 N C 0.500 176.241 175.510 0.385 0.000 1.480 219 N CA -0.446 52.735 53.050 0.218 0.000 0.874 219 N CB 0.704 39.215 38.487 0.041 0.000 1.433 219 N HN 1.324 nan 8.380 nan 0.000 0.530 220 A N -1.000 121.985 122.820 0.275 0.000 2.285 220 A HA -0.093 4.227 4.320 0.000 0.000 0.214 220 A C 0.220 177.882 177.584 0.129 0.000 1.188 220 A CA 1.193 53.323 52.037 0.155 0.000 0.707 220 A CB -1.067 17.948 19.000 0.024 0.000 0.771 220 A HN 0.585 nan 8.150 nan 0.000 0.488 221 Y N -1.907 118.470 120.300 0.127 0.000 2.445 221 Y HA 0.552 5.102 4.550 0.000 0.000 0.247 221 Y C 0.939 176.997 175.900 0.263 0.000 1.129 221 Y CA 0.095 58.267 58.100 0.121 0.000 1.251 221 Y CB 0.362 38.831 38.460 0.016 0.000 1.176 221 Y HN 0.368 nan 8.280 nan 0.000 0.522 222 A N -0.200 122.925 122.820 0.509 0.000 2.586 222 A HA 0.629 4.949 4.320 0.000 0.000 0.291 222 A C -1.625 175.976 177.584 0.029 0.000 1.062 222 A CA -0.627 51.577 52.037 0.277 0.000 0.666 222 A CB 0.646 19.638 19.000 -0.013 0.000 1.281 222 A HN 0.140 nan 8.150 nan 0.000 0.421 223 F N -1.204 118.490 119.950 -0.427 0.000 2.692 223 F HA 0.982 5.510 4.527 0.001 0.000 0.320 223 F C -0.349 175.270 175.800 -0.302 0.000 1.123 223 F CA -0.750 56.875 58.000 -0.625 0.000 0.961 223 F CB 1.445 39.719 39.000 -1.210 0.000 1.383 223 F HN 1.484 nan 8.300 nan 0.000 0.483 224 A N 1.359 124.105 122.820 -0.124 0.000 2.517 224 A HA 0.656 4.977 4.320 0.000 0.000 0.297 224 A C -2.368 175.450 177.584 0.389 0.000 1.050 224 A CA -0.475 51.583 52.037 0.035 0.000 0.694 224 A CB 0.965 20.064 19.000 0.166 0.000 1.277 224 A HN 1.094 nan 8.150 nan 0.000 0.400 225 F N 2.312 122.421 119.950 0.265 0.000 2.427 225 F HA 0.680 5.207 4.527 0.000 0.000 0.348 225 F C -0.429 175.500 175.800 0.216 0.000 1.125 225 F CA -0.053 58.147 58.000 0.334 0.000 0.989 225 F CB 1.794 41.060 39.000 0.443 0.000 1.165 225 F HN 0.419 nan 8.300 nan 0.000 0.442 226 T N 7.476 121.908 114.554 -0.203 0.000 3.089 226 T HA 0.275 4.625 4.350 0.000 0.000 0.340 226 T C -2.937 171.505 174.700 -0.429 0.000 1.008 226 T CA -1.068 60.857 62.100 -0.291 0.000 1.096 226 T CB 1.320 70.103 68.868 -0.142 0.000 1.024 226 T HN 0.337 nan 8.240 nan 0.000 0.477 227 P HA 0.327 nan 4.420 nan 0.000 0.285 227 P C -1.040 176.021 177.300 -0.399 0.000 1.259 227 P CA -0.431 62.462 63.100 -0.345 0.000 0.794 227 P CB 0.857 32.385 31.700 -0.287 0.000 0.940 228 H N 1.011 120.103 119.070 0.037 0.000 2.600 228 H HA 0.629 5.186 4.556 0.000 0.000 0.357 228 H C -0.280 175.091 175.328 0.072 0.000 1.106 228 H CA -0.687 55.415 56.048 0.091 0.000 1.193 228 H CB 2.341 32.128 29.762 0.043 0.000 1.594 228 H HN 0.525 nan 8.280 nan 0.000 0.526 229 A N 1.611 124.537 122.820 0.177 0.000 2.344 229 A HA 0.750 5.071 4.320 0.000 0.000 0.307 229 A C -0.596 176.993 177.584 0.009 0.000 1.151 229 A CA -0.465 51.592 52.037 0.035 0.000 0.842 229 A CB 1.069 20.013 19.000 -0.093 0.000 1.350 229 A HN 0.750 nan 8.150 nan 0.000 0.459 230 c N -0.820 117.770 118.600 -0.017 0.000 2.802 230 c HA 0.574 5.144 4.570 0.000 0.000 0.307 230 c C 1.914 175.960 174.090 -0.074 0.000 1.222 230 c CA 0.246 56.559 56.329 -0.025 0.000 1.580 230 c CB 1.385 43.919 42.510 0.041 0.000 2.119 230 c HN 1.030 nan 8.230 nan 0.000 0.479 231 T N -1.803 112.692 114.554 -0.098 0.000 2.929 231 T HA -0.050 4.300 4.350 0.000 0.000 0.271 231 T C 0.601 175.218 174.700 -0.139 0.000 1.085 231 T CA 1.343 63.374 62.100 -0.115 0.000 1.125 231 T CB -0.366 68.435 68.868 -0.111 0.000 0.874 231 T HN 0.695 nan 8.240 nan 0.000 0.494 232 T N 2.431 116.864 114.554 -0.201 0.000 2.833 232 T HA 0.401 4.752 4.350 0.000 0.000 0.297 232 T C 0.308 174.950 174.700 -0.096 0.000 1.015 232 T CA -0.839 61.104 62.100 -0.262 0.000 0.963 232 T CB 1.351 69.831 68.868 -0.647 0.000 0.955 232 T HN 0.181 nan 8.240 nan 0.000 0.449 233 N N 1.514 120.207 118.700 -0.012 0.000 2.454 233 N HA 0.028 4.768 4.740 0.000 0.000 0.177 233 N C 0.463 176.019 175.510 0.076 0.000 1.049 233 N CA 0.205 53.278 53.050 0.038 0.000 0.887 233 N CB 0.712 39.201 38.487 0.005 0.000 1.095 233 N HN 0.639 nan 8.380 nan 0.000 0.446 234 E N 0.886 121.136 120.200 0.083 0.000 2.392 234 E HA -0.042 4.309 4.350 0.000 0.000 0.256 234 E C -0.171 176.550 176.600 0.202 0.000 1.145 234 E CA -0.459 56.009 56.400 0.113 0.000 0.929 234 E CB 0.692 30.443 29.700 0.085 0.000 0.998 234 E HN 0.163 nan 8.360 nan 0.000 0.442 235 Y N 2.470 122.800 120.300 0.049 0.000 2.987 235 Y HA -0.172 4.378 4.550 0.001 0.000 0.339 235 Y C 0.514 176.479 175.900 0.108 0.000 1.272 235 Y CA 1.078 59.190 58.100 0.019 0.000 1.562 235 Y CB 0.214 38.689 38.460 0.025 0.000 1.253 235 Y HN 0.489 nan 8.280 nan 0.000 0.604 236 H N 2.622 121.608 119.070 -0.141 0.000 3.037 236 H HA 0.505 5.061 4.556 0.000 0.000 0.336 236 H C -2.067 173.168 175.328 -0.155 0.000 1.323 236 H CA -1.115 54.916 56.048 -0.029 0.000 1.159 236 H CB 0.302 30.041 29.762 -0.037 0.000 1.882 236 H HN 0.425 nan 8.280 nan 0.000 0.535 237 V N 1.723 121.662 119.914 0.041 0.000 2.427 237 V HA 0.294 4.414 4.120 0.000 0.000 0.286 237 V C 0.990 177.080 176.094 -0.006 0.000 1.034 237 V CA -0.653 61.599 62.300 -0.081 0.000 0.893 237 V CB 0.822 32.578 31.823 -0.111 0.000 0.982 237 V HN 0.954 nan 8.190 nan 0.000 0.452 238 c N 2.841 121.423 118.600 -0.030 0.000 2.355 238 c HA 0.837 5.407 4.570 0.000 0.000 0.332 238 c C -0.060 174.116 174.090 0.142 0.000 1.255 238 c CA -0.778 55.583 56.329 0.053 0.000 1.792 238 c CB 0.553 43.083 42.510 0.033 0.000 2.300 238 c HN 1.034 nan 8.230 nan 0.000 0.515 239 E N 3.590 123.891 120.200 0.167 0.000 2.073 239 E HA 0.470 4.820 4.350 0.000 0.000 0.269 239 E C 0.963 177.654 176.600 0.152 0.000 0.917 239 E CA 0.602 57.191 56.400 0.315 0.000 0.757 239 E CB 0.674 30.561 29.700 0.312 0.000 1.111 239 E HN 1.460 nan 8.360 nan 0.000 0.410 240 T N 1.190 115.797 114.554 0.089 0.000 13.896 240 T HA -0.445 3.906 4.350 0.000 0.000 0.419 240 T C 1.581 176.293 174.700 0.020 0.000 1.441 240 T CA 2.545 64.653 62.100 0.013 0.000 2.340 240 T CB -2.614 66.246 68.868 -0.013 0.000 2.773 240 T HN 0.870 nan 8.240 nan 0.000 0.398 241 T N 0.847 115.412 114.554 0.018 0.000 2.969 241 T HA -0.023 4.327 4.350 0.000 0.000 0.271 241 T C 1.207 175.921 174.700 0.023 0.000 1.127 241 T CA 1.616 63.726 62.100 0.016 0.000 1.102 241 T CB -0.769 68.109 68.868 0.016 0.000 0.855 241 T HN 0.827 nan 8.240 nan 0.000 0.536 242 N N 0.256 118.975 118.700 0.032 0.000 2.389 242 N HA 0.252 4.992 4.740 0.000 0.000 0.260 242 N C -0.895 174.634 175.510 0.031 0.000 1.191 242 N CA -0.308 52.761 53.050 0.031 0.000 0.885 242 N CB 0.437 38.945 38.487 0.034 0.000 1.162 242 N HN 0.337 nan 8.380 nan 0.000 0.512 243 c N 0.299 118.911 118.600 0.020 0.000 2.411 243 c HA 0.761 5.331 4.570 0.000 0.000 0.330 243 c C 1.191 175.272 174.090 -0.015 0.000 1.224 243 c CA -0.469 55.861 56.329 0.001 0.000 1.770 243 c CB 0.990 43.496 42.510 -0.007 0.000 2.297 243 c HN 0.447 nan 8.230 nan 0.000 0.507 244 G N 0.777 109.557 108.800 -0.034 0.000 3.209 244 G HA2 0.769 4.729 3.960 0.000 0.000 0.236 244 G HA3 0.769 4.729 3.960 0.000 0.000 0.236 244 G C 0.049 174.897 174.900 -0.087 0.000 1.329 244 G CA 0.198 45.261 45.100 -0.061 0.000 1.015 244 G HN 1.615 nan 8.290 nan 0.000 0.571 245 G N -1.887 106.831 108.800 -0.136 0.000 2.894 245 G HA2 -0.015 3.945 3.960 0.000 0.000 0.247 245 G HA3 -0.015 3.945 3.960 0.000 0.000 0.247 245 G C 1.155 176.007 174.900 -0.081 0.000 1.442 245 G CA 0.727 45.744 45.100 -0.138 0.000 0.897 245 G HN 1.601 nan 8.290 nan 0.000 0.550 246 T N -0.491 114.012 114.554 -0.085 0.000 2.780 246 T HA -0.401 3.949 4.350 0.000 0.000 0.255 246 T C 1.845 176.498 174.700 -0.079 0.000 1.065 246 T CA 2.995 64.992 62.100 -0.173 0.000 1.155 246 T CB -0.493 68.132 68.868 -0.404 0.000 0.837 246 T HN 0.587 nan 8.240 nan 0.000 0.479 247 Y N 1.232 121.435 120.300 -0.162 0.000 2.523 247 Y HA 0.254 4.804 4.550 0.000 0.000 0.279 247 Y C 1.799 177.700 175.900 0.001 0.000 1.139 247 Y CA -0.522 57.559 58.100 -0.032 0.000 1.296 247 Y CB 0.308 38.712 38.460 -0.093 0.000 1.045 247 Y HN 0.137 nan 8.280 nan 0.000 0.538 248 S N -0.087 115.678 115.700 0.109 0.000 2.713 248 S HA 0.032 4.503 4.470 0.000 0.000 0.277 248 S C 1.192 175.804 174.600 0.020 0.000 1.168 248 S CA -0.673 57.551 58.200 0.041 0.000 0.994 248 S CB 1.593 64.794 63.200 0.001 0.000 1.054 248 S HN 0.336 nan 8.310 nan 0.000 0.555 249 E N 0.622 120.824 120.200 0.003 0.000 2.028 249 E HA -0.151 4.199 4.350 0.000 0.000 0.191 249 E C -0.280 176.305 176.600 -0.026 0.000 0.988 249 E CA 1.145 57.542 56.400 -0.004 0.000 0.799 249 E CB 0.051 29.750 29.700 -0.001 0.000 0.755 249 E HN 0.556 nan 8.360 nan 0.000 0.447 250 D N -0.622 119.756 120.400 -0.037 0.000 2.412 250 D HA 0.091 4.732 4.640 0.000 0.000 0.224 250 D C 0.561 176.760 176.300 -0.169 0.000 1.093 250 D CA -0.199 53.761 54.000 -0.067 0.000 0.850 250 D CB 0.769 41.569 40.800 0.000 0.000 1.046 250 D HN 0.119 nan 8.370 nan 0.000 0.507 251 R N 3.089 123.350 120.500 -0.397 0.000 2.241 251 R HA -0.079 4.261 4.340 0.000 0.000 0.224 251 R C 0.200 176.163 176.300 -0.561 0.000 1.101 251 R CA 1.276 57.032 56.100 -0.574 0.000 0.995 251 R CB -0.057 29.727 30.300 -0.860 0.000 0.870 251 R HN 0.436 nan 8.270 nan 0.000 0.463 252 F N -0.878 119.080 119.950 0.012 0.000 2.654 252 F HA 0.407 4.934 4.527 0.000 0.000 0.303 252 F C 1.762 177.561 175.800 -0.002 0.000 1.099 252 F CA -0.228 57.774 58.000 0.003 0.000 1.270 252 F CB 0.745 39.749 39.000 0.008 0.000 1.024 252 F HN 0.071 nan 8.300 nan 0.000 0.548 253 A N 0.671 123.550 122.820 0.099 0.000 1.903 253 A HA 0.255 4.575 4.320 0.000 0.000 0.213 253 A C 2.127 179.741 177.584 0.051 0.000 1.185 253 A CA 1.087 53.167 52.037 0.072 0.000 0.628 253 A CB -1.088 17.935 19.000 0.040 0.000 0.830 253 A HN 0.346 nan 8.150 nan 0.000 0.446 254 G N -0.424 108.398 108.800 0.037 0.000 2.326 254 G HA2 0.101 4.061 3.960 0.000 0.000 0.232 254 G HA3 0.101 4.061 3.960 0.000 0.000 0.232 254 G C 0.764 175.682 174.900 0.030 0.000 1.559 254 G CA 0.604 45.725 45.100 0.035 0.000 1.031 254 G HN 0.390 nan 8.290 nan 0.000 0.498 255 K N -1.787 118.633 120.400 0.034 0.000 2.373 255 K HA 0.271 4.591 4.320 0.000 0.000 0.200 255 K C -0.014 176.584 176.600 -0.003 0.000 1.054 255 K CA -0.333 55.944 56.287 -0.016 0.000 1.065 255 K CB 0.690 33.119 32.500 -0.118 0.000 0.886 255 K HN 0.230 nan 8.250 nan 0.000 0.546 256 c N 1.282 119.903 118.600 0.036 0.000 2.399 256 c HA 0.305 4.875 4.570 0.000 0.000 0.348 256 c C -0.260 173.855 174.090 0.042 0.000 1.183 256 c CA -1.040 55.307 56.329 0.030 0.000 2.023 256 c CB 1.114 43.630 42.510 0.011 0.000 2.361 256 c HN 0.343 nan 8.230 nan 0.000 0.521 257 D N 0.479 120.913 120.400 0.058 0.000 2.359 257 D HA 0.460 5.100 4.640 0.000 0.000 0.230 257 D C 0.515 176.857 176.300 0.070 0.000 1.118 257 D CA -0.269 53.807 54.000 0.126 0.000 0.844 257 D CB 1.333 42.242 40.800 0.181 0.000 1.059 257 D HN 0.596 nan 8.370 nan 0.000 0.493 258 A N 4.180 127.019 122.820 0.032 0.000 2.072 258 A HA -0.058 4.262 4.320 0.000 0.000 0.216 258 A C 1.643 179.168 177.584 -0.099 0.000 1.156 258 A CA 0.562 52.501 52.037 -0.163 0.000 0.701 258 A CB -0.081 18.842 19.000 -0.128 0.000 0.816 258 A HN 0.537 nan 8.150 nan 0.000 0.458 259 N N -0.806 118.011 118.700 0.196 0.000 2.439 259 N HA 0.300 5.040 4.740 0.000 0.000 0.176 259 N C 1.189 176.902 175.510 0.339 0.000 1.029 259 N CA 1.211 54.412 53.050 0.252 0.000 0.886 259 N CB 0.014 38.679 38.487 0.296 0.000 1.057 259 N HN 0.591 nan 8.380 nan 0.000 0.437 260 G N 0.188 109.239 108.800 0.418 0.000 2.645 260 G HA2 -0.282 3.678 3.960 0.000 0.000 0.239 260 G HA3 -0.282 3.678 3.960 0.000 0.000 0.239 260 G C -0.338 174.537 174.900 -0.041 0.000 1.331 260 G CA -0.070 45.092 45.100 0.103 0.000 0.890 260 G HN 0.505 nan 8.290 nan 0.000 0.572 261 c N 2.407 120.810 118.600 -0.328 0.000 2.787 261 c HA 0.596 5.166 4.570 0.000 0.000 0.265 261 c C 0.142 174.111 174.090 -0.202 0.000 1.190 261 c CA -0.307 55.819 56.329 -0.339 0.000 1.616 261 c CB -1.769 40.267 42.510 -0.789 0.000 1.732 261 c HN 0.839 nan 8.230 nan 0.000 0.433 262 D N 1.496 121.842 120.400 -0.092 0.000 2.304 262 D HA 0.150 4.791 4.640 0.000 0.000 0.250 262 D C -0.829 175.521 176.300 0.084 0.000 1.107 262 D CA -0.076 53.916 54.000 -0.015 0.000 0.885 262 D CB 0.660 41.489 40.800 0.049 0.000 1.192 262 D HN 0.579 nan 8.370 nan 0.000 0.436 263 Y N 1.770 122.093 120.300 0.037 0.000 2.447 263 Y HA 0.222 4.773 4.550 0.000 0.000 0.325 263 Y C -0.956 174.950 175.900 0.009 0.000 0.976 263 Y CA -1.057 57.087 58.100 0.073 0.000 1.280 263 Y CB 0.901 39.448 38.460 0.146 0.000 1.104 263 Y HN 0.418 nan 8.280 nan 0.000 0.486 264 N N 7.617 126.114 118.700 -0.339 0.000 2.476 264 N HA 0.387 5.127 4.740 0.000 0.000 0.257 264 N C -2.649 172.542 175.510 -0.530 0.000 0.970 264 N CA -2.753 50.011 53.050 -0.475 0.000 0.938 264 N CB 2.124 40.442 38.487 -0.282 0.000 1.144 264 N HN 0.266 nan 8.380 nan 0.000 0.500 265 P HA -0.050 nan 4.420 nan 0.000 0.234 265 P C 0.576 177.813 177.300 -0.105 0.000 1.167 265 P CA 0.587 63.502 63.100 -0.309 0.000 0.763 265 P CB -0.014 31.621 31.700 -0.108 0.000 0.835 266 Y N 1.293 121.499 120.300 -0.157 0.000 2.084 266 Y HA -0.129 4.421 4.550 0.000 0.000 0.279 266 Y C 2.625 178.501 175.900 -0.039 0.000 1.119 266 Y CA 1.488 59.553 58.100 -0.059 0.000 1.101 266 Y CB -0.806 37.630 38.460 -0.039 0.000 0.989 266 Y HN -0.271 nan 8.280 nan 0.000 0.484 267 R N -0.280 120.358 120.500 0.230 0.000 2.211 267 R HA -0.151 4.189 4.340 0.000 0.000 0.240 267 R C 0.861 177.415 176.300 0.423 0.000 1.144 267 R CA 1.503 57.727 56.100 0.206 0.000 0.992 267 R CB -0.165 30.198 30.300 0.104 0.000 0.869 267 R HN 0.314 nan 8.270 nan 0.000 0.462 268 M N -0.427 119.310 119.600 0.228 0.000 2.756 268 M HA 0.217 4.698 4.480 0.000 0.000 0.320 268 M C 0.535 176.838 176.300 0.005 0.000 1.245 268 M CA 0.503 55.969 55.300 0.278 0.000 0.972 268 M CB 1.210 33.680 32.600 -0.217 0.000 1.327 268 M HN 0.441 nan 8.290 nan 0.000 0.505 269 G N 1.822 110.569 108.800 -0.088 0.000 2.176 269 G HA2 -0.234 3.726 3.960 0.000 0.000 0.232 269 G HA3 -0.234 3.726 3.960 0.000 0.000 0.232 269 G C -0.318 174.434 174.900 -0.246 0.000 0.986 269 G CA -0.268 44.632 45.100 -0.334 0.000 0.643 269 G HN 0.537 nan 8.290 nan 0.000 0.522 270 N N 0.946 119.536 118.700 -0.182 0.000 2.918 270 N HA 0.470 5.210 4.740 0.000 0.000 0.270 270 N C -1.873 173.489 175.510 -0.246 0.000 1.536 270 N CA -1.507 51.451 53.050 -0.154 0.000 0.877 270 N CB 1.660 40.121 38.487 -0.044 0.000 1.190 270 N HN 0.063 nan 8.380 nan 0.000 0.492 271 P HA -0.068 nan 4.420 nan 0.000 0.228 271 P C -0.054 177.054 177.300 -0.320 0.000 1.151 271 P CA 1.051 63.666 63.100 -0.809 0.000 0.770 271 P CB 0.417 31.654 31.700 -0.773 0.000 0.786 272 D N -2.205 118.108 120.400 -0.146 0.000 2.349 272 D HA 0.038 4.678 4.640 0.000 0.000 0.214 272 D C 1.193 177.494 176.300 0.002 0.000 1.063 272 D CA -0.068 53.890 54.000 -0.071 0.000 0.847 272 D CB -0.071 40.693 40.800 -0.059 0.000 0.933 272 D HN 0.131 nan 8.370 nan 0.000 0.513 273 F N 1.247 121.160 119.950 -0.062 0.000 2.044 273 F HA -0.001 4.526 4.527 0.000 0.000 0.286 273 F C 0.486 176.305 175.800 0.032 0.000 1.173 273 F CA 0.467 58.474 58.000 0.010 0.000 1.141 273 F CB -0.327 38.728 39.000 0.092 0.000 1.012 273 F HN -0.168 nan 8.300 nan 0.000 0.482 274 Y N 1.174 121.367 120.300 -0.178 0.000 2.323 274 Y HA 0.532 5.083 4.550 0.000 0.000 0.331 274 Y C -0.010 175.803 175.900 -0.146 0.000 1.092 274 Y CA 0.040 57.953 58.100 -0.311 0.000 1.150 274 Y CB 0.836 39.447 38.460 0.251 0.000 1.200 274 Y HN 0.559 nan 8.280 nan 0.000 0.472 275 G N 3.907 112.314 108.800 -0.655 0.000 2.368 275 G HA2 0.070 4.031 3.960 0.000 0.000 0.302 275 G HA3 0.070 4.031 3.960 0.000 0.000 0.302 275 G C -1.835 172.763 174.900 -0.503 0.000 1.329 275 G CA -1.446 43.345 45.100 -0.514 0.000 0.935 275 G HN 0.642 nan 8.290 nan 0.000 0.590 276 K N 0.269 120.393 120.400 -0.461 0.000 2.451 276 K HA 0.424 4.744 4.320 0.000 0.000 0.280 276 K C 1.358 177.791 176.600 -0.278 0.000 1.020 276 K CA 1.228 57.306 56.287 -0.349 0.000 1.008 276 K CB 0.683 32.987 32.500 -0.326 0.000 0.917 276 K HN 2.118 nan 8.250 nan 0.000 0.478 277 G N 1.808 110.464 108.800 -0.240 0.000 2.187 277 G HA2 -0.355 3.605 3.960 0.000 0.000 0.261 277 G HA3 -0.355 3.605 3.960 0.000 0.000 0.261 277 G C 0.178 174.952 174.900 -0.210 0.000 1.000 277 G CA 0.654 45.638 45.100 -0.194 0.000 0.718 277 G HN 0.551 nan 8.290 nan 0.000 0.519 278 K N -1.028 119.204 120.400 -0.281 0.000 2.520 278 K HA 0.561 4.882 4.320 0.000 0.000 0.256 278 K C 2.168 178.570 176.600 -0.331 0.000 1.033 278 K CA 0.110 56.224 56.287 -0.289 0.000 1.007 278 K CB 0.251 32.551 32.500 -0.333 0.000 1.330 278 K HN 0.046 nan 8.250 nan 0.000 0.507 279 T N 0.790 115.134 114.554 -0.350 0.000 2.544 279 T HA -0.184 4.166 4.350 0.000 0.000 0.264 279 T C 0.607 175.002 174.700 -0.508 0.000 1.096 279 T CA 1.043 62.935 62.100 -0.347 0.000 1.181 279 T CB -0.079 68.630 68.868 -0.264 0.000 0.864 279 T HN 0.217 nan 8.240 nan 0.000 0.415 280 L N 2.785 123.444 121.223 -0.940 0.000 2.261 280 L HA 0.340 4.680 4.340 0.000 0.000 0.289 280 L C -1.147 175.221 176.870 -0.837 0.000 1.059 280 L CA -0.246 54.009 54.840 -0.975 0.000 0.816 280 L CB 0.530 41.723 42.059 -1.443 0.000 1.191 280 L HN 0.137 nan 8.230 nan 0.000 0.431 281 D N 2.293 122.329 120.400 -0.606 0.000 2.295 281 D HA 0.166 4.806 4.640 0.000 0.000 0.248 281 D C 1.265 177.290 176.300 -0.458 0.000 1.154 281 D CA 0.158 53.881 54.000 -0.461 0.000 0.857 281 D CB 1.563 42.192 40.800 -0.285 0.000 1.117 281 D HN 0.607 nan 8.370 nan 0.000 0.468 282 T N -1.624 112.633 114.554 -0.495 0.000 3.107 282 T HA -0.042 4.308 4.350 0.000 0.000 0.249 282 T C 1.631 176.260 174.700 -0.118 0.000 1.096 282 T CA 0.331 62.266 62.100 -0.275 0.000 1.012 282 T CB -0.055 68.555 68.868 -0.430 0.000 0.977 282 T HN 0.212 nan 8.240 nan 0.000 0.527 283 S N 1.383 116.989 115.700 -0.155 0.000 2.489 283 S HA 0.076 4.546 4.470 0.000 0.000 0.228 283 S C 1.147 175.709 174.600 -0.064 0.000 0.995 283 S CA -0.641 57.494 58.200 -0.109 0.000 0.934 283 S CB -0.354 62.773 63.200 -0.121 0.000 0.771 283 S HN 0.823 nan 8.310 nan 0.000 0.522 284 R N 0.305 120.779 120.500 -0.044 0.000 2.981 284 R HA 0.600 4.940 4.340 0.000 0.000 0.228 284 R C -0.743 175.579 176.300 0.036 0.000 1.421 284 R CA -1.148 54.943 56.100 -0.015 0.000 1.073 284 R CB 0.554 30.836 30.300 -0.031 0.000 1.568 284 R HN -0.010 nan 8.270 nan 0.000 0.514 285 K N 0.532 120.940 120.400 0.013 0.000 2.172 285 K HA 0.310 4.630 4.320 0.000 0.000 0.276 285 K C -1.135 175.498 176.600 0.054 0.000 1.013 285 K CA -0.503 55.766 56.287 -0.031 0.000 0.913 285 K CB 0.634 33.104 32.500 -0.050 0.000 1.055 285 K HN 0.486 nan 8.250 nan 0.000 0.461 286 F N -1.023 118.876 119.950 -0.086 0.000 2.764 286 F HA 0.590 5.117 4.527 0.001 0.000 0.347 286 F C -0.776 174.947 175.800 -0.129 0.000 1.151 286 F CA -1.074 56.862 58.000 -0.106 0.000 1.021 286 F CB 1.406 40.327 39.000 -0.131 0.000 1.438 286 F HN 0.157 nan 8.300 nan 0.000 0.516 287 T N 1.494 116.092 114.554 0.074 0.000 2.840 287 T HA 0.585 4.936 4.350 0.000 0.000 0.287 287 T C -1.097 173.379 174.700 -0.374 0.000 0.991 287 T CA -0.541 61.431 62.100 -0.213 0.000 0.964 287 T CB 1.557 70.260 68.868 -0.274 0.000 0.954 287 T HN 0.556 nan 8.240 nan 0.000 0.438 288 V N 4.150 123.561 119.914 -0.839 0.000 2.427 288 V HA 0.606 4.726 4.120 0.000 0.000 0.286 288 V C -0.283 175.262 176.094 -0.915 0.000 1.034 288 V CA -0.591 61.075 62.300 -1.056 0.000 0.893 288 V CB 1.666 32.595 31.823 -1.491 0.000 0.982 288 V HN 0.696 nan 8.190 nan 0.000 0.452 289 V N 3.801 123.230 119.914 -0.808 0.000 2.577 289 V HA 0.663 4.783 4.120 0.000 0.000 0.303 289 V C -0.418 175.353 176.094 -0.538 0.000 1.042 289 V CA -0.288 61.632 62.300 -0.634 0.000 0.872 289 V CB 2.081 33.363 31.823 -0.901 0.000 0.998 289 V HN 0.922 nan 8.190 nan 0.000 0.423 290 S N 4.599 120.089 115.700 -0.349 0.000 2.614 290 S HA 0.619 5.089 4.470 0.000 0.000 0.275 290 S C -0.784 173.434 174.600 -0.636 0.000 1.161 290 S CA -0.993 56.958 58.200 -0.414 0.000 0.969 290 S CB 1.787 64.797 63.200 -0.317 0.000 1.059 290 S HN 0.718 nan 8.310 nan 0.000 0.482 291 R N 1.623 121.785 120.500 -0.563 0.000 2.295 291 R HA 0.489 4.829 4.340 0.000 0.000 0.324 291 R C -1.373 174.687 176.300 -0.400 0.000 0.968 291 R CA -0.373 55.434 56.100 -0.489 0.000 0.837 291 R CB 0.917 31.130 30.300 -0.145 0.000 1.133 291 R HN 0.545 nan 8.270 nan 0.000 0.450 292 F N 1.837 121.912 119.950 0.208 0.000 2.334 292 F HA 0.358 4.885 4.527 0.000 0.000 0.367 292 F C 0.599 176.504 175.800 0.174 0.000 1.115 292 F CA -0.606 57.531 58.000 0.229 0.000 1.116 292 F CB 1.118 40.264 39.000 0.244 0.000 1.230 292 F HN 0.339 nan 8.300 nan 0.000 0.484 293 E N 1.123 121.510 120.200 0.312 0.000 2.320 293 E HA 0.168 4.518 4.350 0.000 0.000 0.264 293 E C -0.907 175.828 176.600 0.224 0.000 0.923 293 E CA -1.233 55.297 56.400 0.217 0.000 0.796 293 E CB 1.910 31.695 29.700 0.142 0.000 1.262 293 E HN 0.591 nan 8.360 nan 0.000 0.428 294 E N 2.331 122.631 120.200 0.167 0.000 2.498 294 E HA -0.138 4.213 4.350 0.000 0.000 0.252 294 E C -0.606 176.077 176.600 0.138 0.000 1.025 294 E CA 0.234 56.730 56.400 0.159 0.000 0.938 294 E CB -0.149 29.616 29.700 0.108 0.000 0.947 294 E HN 0.448 nan 8.360 nan 0.000 0.478 295 N N 3.261 122.084 118.700 0.206 0.000 2.740 295 N HA -0.259 4.481 4.740 0.000 0.000 0.248 295 N C -1.123 174.312 175.510 -0.126 0.000 1.062 295 N CA 1.674 54.690 53.050 -0.057 0.000 0.704 295 N CB -0.903 37.470 38.487 -0.189 0.000 0.968 295 N HN 0.683 nan 8.380 nan 0.000 0.547 296 K N -0.224 120.263 120.400 0.145 0.000 2.426 296 K HA 0.199 4.519 4.320 0.000 0.000 0.332 296 K C -1.776 174.968 176.600 0.240 0.000 1.275 296 K CA -0.637 55.724 56.287 0.124 0.000 1.121 296 K CB 0.214 32.738 32.500 0.039 0.000 1.395 296 K HN -0.105 nan 8.250 nan 0.000 0.468 297 L N 2.682 124.099 121.223 0.322 0.000 2.344 297 L HA 0.702 5.042 4.340 0.000 0.000 0.272 297 L C 0.310 177.388 176.870 0.346 0.000 1.035 297 L CA -0.378 54.706 54.840 0.405 0.000 0.807 297 L CB 1.245 43.640 42.059 0.561 0.000 1.237 297 L HN 0.979 nan 8.230 nan 0.000 0.442 298 S N 1.135 116.989 115.700 0.257 0.000 2.685 298 S HA 0.846 5.316 4.470 0.000 0.000 0.282 298 S C -1.057 173.475 174.600 -0.114 0.000 1.159 298 S CA -0.777 57.476 58.200 0.090 0.000 0.833 298 S CB 2.987 66.210 63.200 0.038 0.000 1.151 298 S HN 0.591 nan 8.310 nan 0.000 0.485 299 Q N 0.013 119.712 119.800 -0.168 0.000 2.599 299 Q HA 0.388 4.728 4.340 0.000 0.000 0.248 299 Q C -2.347 173.489 176.000 -0.274 0.000 0.964 299 Q CA -0.645 54.937 55.803 -0.369 0.000 1.011 299 Q CB 1.435 29.712 28.738 -0.769 0.000 1.592 299 Q HN 0.960 nan 8.270 nan 0.000 0.443 300 Y N 0.845 120.875 120.300 -0.450 0.000 2.669 300 Y HA 0.855 5.406 4.550 0.000 0.000 0.335 300 Y C -1.760 173.812 175.900 -0.546 0.000 1.116 300 Y CA -1.109 56.731 58.100 -0.435 0.000 1.081 300 Y CB 1.235 39.543 38.460 -0.253 0.000 1.297 300 Y HN 0.364 nan 8.280 nan 0.000 0.484 301 F N 1.031 120.935 119.950 -0.076 0.000 2.556 301 F HA 0.715 5.242 4.527 0.000 0.000 0.327 301 F C -0.504 175.208 175.800 -0.146 0.000 1.059 301 F CA -1.153 56.740 58.000 -0.178 0.000 0.953 301 F CB 2.047 41.003 39.000 -0.074 0.000 1.227 301 F HN 0.304 nan 8.300 nan 0.000 0.478 302 I N 1.963 122.534 120.570 0.002 0.000 2.521 302 I HA 0.299 4.469 4.170 0.000 0.000 0.277 302 I C -1.089 175.026 176.117 -0.003 0.000 1.054 302 I CA -0.404 60.859 61.300 -0.062 0.000 1.117 302 I CB 1.576 39.452 38.000 -0.207 0.000 1.217 302 I HN 0.555 nan 8.210 nan 0.000 0.469 303 Q N 5.034 124.838 119.800 0.007 0.000 2.333 303 Q HA 0.274 4.614 4.340 0.000 0.000 0.267 303 Q C -0.457 175.543 176.000 -0.001 0.000 1.012 303 Q CA -0.383 55.423 55.803 0.005 0.000 0.824 303 Q CB 1.326 30.036 28.738 -0.047 0.000 1.290 303 Q HN 0.552 nan 8.270 nan 0.000 0.449 304 D N 3.020 123.426 120.400 0.010 0.000 2.983 304 D HA -0.238 4.402 4.640 0.000 0.000 0.225 304 D C 0.589 176.908 176.300 0.032 0.000 1.174 304 D CA 1.549 55.557 54.000 0.013 0.000 0.831 304 D CB -1.234 39.562 40.800 -0.006 0.000 1.104 304 D HN 1.056 nan 8.370 nan 0.000 0.421 305 G N -0.750 108.081 108.800 0.052 0.000 2.175 305 G HA2 -0.331 3.629 3.960 0.000 0.000 0.244 305 G HA3 -0.331 3.629 3.960 0.000 0.000 0.244 305 G C 0.328 175.296 174.900 0.113 0.000 0.982 305 G CA 0.329 45.485 45.100 0.093 0.000 0.641 305 G HN 0.450 nan 8.290 nan 0.000 0.527 306 R N 0.171 120.706 120.500 0.058 0.000 2.573 306 R HA 0.528 4.869 4.340 0.000 0.000 0.272 306 R C -0.121 176.151 176.300 -0.047 0.000 1.009 306 R CA -0.744 55.374 56.100 0.031 0.000 1.059 306 R CB 1.235 31.539 30.300 0.006 0.000 1.112 306 R HN 0.145 nan 8.270 nan 0.000 0.517 307 K N 2.649 122.946 120.400 -0.171 0.000 2.264 307 K HA 0.264 4.584 4.320 0.000 0.000 0.277 307 K C -0.674 175.840 176.600 -0.143 0.000 1.067 307 K CA -0.354 55.705 56.287 -0.379 0.000 0.900 307 K CB 0.531 32.427 32.500 -1.006 0.000 1.124 307 K HN 0.437 nan 8.250 nan 0.000 0.469 308 I N 4.391 124.970 120.570 0.016 0.000 2.304 308 I HA 0.091 4.262 4.170 0.000 0.000 0.291 308 I C -0.441 175.852 176.117 0.293 0.000 1.018 308 I CA -0.398 61.002 61.300 0.167 0.000 1.260 308 I CB 1.331 39.450 38.000 0.199 0.000 1.390 308 I HN 0.545 nan 8.210 nan 0.000 0.475 309 E N 6.625 126.947 120.200 0.203 0.000 2.204 309 E HA 0.486 4.837 4.350 0.000 0.000 0.276 309 E C -0.682 175.984 176.600 0.110 0.000 0.974 309 E CA -0.508 55.967 56.400 0.125 0.000 0.815 309 E CB 1.626 31.328 29.700 0.003 0.000 1.119 309 E HN 0.390 nan 8.360 nan 0.000 0.393 310 I N 3.982 124.569 120.570 0.029 0.000 2.416 310 I HA 0.221 4.391 4.170 0.000 0.000 0.288 310 I C -2.018 174.029 176.117 -0.117 0.000 1.051 310 I CA -2.033 59.194 61.300 -0.122 0.000 1.375 310 I CB 0.447 38.460 38.000 0.022 0.000 1.407 310 I HN 0.234 nan 8.210 nan 0.000 0.516 311 P HA 0.257 nan 4.420 nan 0.000 0.274 311 P C -2.479 174.854 177.300 0.056 0.000 1.231 311 P CA -1.056 62.012 63.100 -0.053 0.000 0.790 311 P CB 0.071 31.733 31.700 -0.063 0.000 0.951 312 P HA 0.269 nan 4.420 nan 0.000 0.279 312 P C -2.445 174.960 177.300 0.175 0.000 1.282 312 P CA -1.819 61.350 63.100 0.116 0.000 0.788 312 P CB -0.990 30.735 31.700 0.041 0.000 1.139 313 P HA 0.020 nan 4.420 nan 0.000 0.279 313 P C 0.671 177.983 177.300 0.020 0.000 1.239 313 P CA 0.162 63.354 63.100 0.153 0.000 0.789 313 P CB 0.340 32.205 31.700 0.275 0.000 0.933 314 T N -1.487 112.968 114.554 -0.165 0.000 3.085 314 T HA -0.035 4.316 4.350 0.000 0.000 0.263 314 T C 0.230 174.829 174.700 -0.168 0.000 1.127 314 T CA -0.115 61.848 62.100 -0.229 0.000 1.103 314 T CB -0.763 67.870 68.868 -0.392 0.000 0.921 314 T HN 0.333 nan 8.240 nan 0.000 0.510 315 W N 2.797 124.136 121.300 0.064 0.000 2.529 315 W HA 0.428 5.088 4.660 0.000 0.000 0.319 315 W C 0.362 176.904 176.519 0.039 0.000 1.362 315 W CA -1.184 56.202 57.345 0.069 0.000 1.348 315 W CB 0.225 29.737 29.460 0.087 0.000 1.403 315 W HN 0.050 nan 8.180 nan 0.000 0.519 316 E N 2.159 122.551 120.200 0.320 0.000 2.498 316 E HA 0.217 4.568 4.350 0.000 0.000 0.252 316 E C 0.890 177.586 176.600 0.160 0.000 1.025 316 E CA 1.153 57.664 56.400 0.186 0.000 0.938 316 E CB 0.164 29.954 29.700 0.150 0.000 0.947 316 E HN 0.637 nan 8.360 nan 0.000 0.478 317 G N 3.616 112.482 108.800 0.111 0.000 2.155 317 G HA2 -0.166 3.795 3.960 0.000 0.000 0.135 317 G HA3 -0.166 3.795 3.960 0.000 0.000 0.135 317 G C -0.081 174.857 174.900 0.064 0.000 1.023 317 G CA -0.067 45.077 45.100 0.074 0.000 0.688 317 G HN 0.432 nan 8.290 nan 0.000 0.499 318 M N -0.525 119.126 119.600 0.084 0.000 2.520 318 M HA 0.382 4.863 4.480 0.000 0.000 0.280 318 M C -2.586 173.755 176.300 0.068 0.000 1.232 318 M CA -1.687 53.658 55.300 0.075 0.000 0.892 318 M CB 2.232 34.899 32.600 0.111 0.000 1.728 318 M HN -0.051 nan 8.290 nan 0.000 0.475 319 P HA 0.021 nan 4.420 nan 0.000 0.265 319 P C -0.592 176.734 177.300 0.043 0.000 1.187 319 P CA 0.292 63.414 63.100 0.037 0.000 0.766 319 P CB 0.225 31.938 31.700 0.022 0.000 0.820 320 N N 0.636 119.351 118.700 0.024 0.000 2.542 320 N HA 0.058 4.798 4.740 0.000 0.000 0.234 320 N C -0.244 175.267 175.510 0.002 0.000 1.257 320 N CA -0.191 52.869 53.050 0.017 0.000 0.883 320 N CB -0.016 38.476 38.487 0.010 0.000 1.197 320 N HN 0.320 nan 8.380 nan 0.000 0.488 321 S N -1.516 114.182 115.700 -0.003 0.000 2.720 321 S HA 0.327 4.798 4.470 0.000 0.000 0.287 321 S C 0.736 175.275 174.600 -0.103 0.000 1.168 321 S CA -0.400 57.774 58.200 -0.043 0.000 0.832 321 S CB 1.383 64.555 63.200 -0.047 0.000 1.166 321 S HN 0.207 nan 8.310 nan 0.000 0.493 322 S N 0.208 115.795 115.700 -0.189 0.000 2.514 322 S HA 0.303 4.773 4.470 0.000 0.000 0.223 322 S C -0.016 174.270 174.600 -0.523 0.000 1.046 322 S CA -0.304 57.630 58.200 -0.443 0.000 0.914 322 S CB -0.627 62.414 63.200 -0.265 0.000 0.807 322 S HN 0.780 nan 8.310 nan 0.000 0.497 323 E N 1.363 121.432 120.200 -0.218 0.000 2.392 323 E HA 0.296 4.646 4.350 0.000 0.000 0.264 323 E C -0.915 175.665 176.600 -0.034 0.000 1.024 323 E CA -0.110 56.245 56.400 -0.074 0.000 0.903 323 E CB 0.545 30.233 29.700 -0.020 0.000 0.963 323 E HN 0.360 nan 8.360 nan 0.000 0.432 324 I N 3.174 123.804 120.570 0.100 0.000 2.363 324 I HA 0.068 4.238 4.170 0.000 0.000 0.292 324 I C 0.317 176.551 176.117 0.196 0.000 1.075 324 I CA 0.397 61.788 61.300 0.151 0.000 1.333 324 I CB 0.300 38.398 38.000 0.163 0.000 1.415 324 I HN 0.566 nan 8.210 nan 0.000 0.502 325 T N 2.879 117.477 114.554 0.073 0.000 2.883 325 T HA 0.443 4.794 4.350 0.000 0.000 0.296 325 T C -2.271 172.249 174.700 -0.301 0.000 1.117 325 T CA -2.011 59.948 62.100 -0.234 0.000 1.006 325 T CB 2.020 70.786 68.868 -0.170 0.000 1.191 325 T HN 0.090 nan 8.240 nan 0.000 0.508 326 P HA -0.130 nan 4.420 nan 0.000 0.217 326 P C 0.737 178.040 177.300 0.005 0.000 1.148 326 P CA 1.387 64.335 63.100 -0.253 0.000 0.834 326 P CB 0.027 31.554 31.700 -0.288 0.000 0.783 327 E N -1.542 118.633 120.200 -0.041 0.000 2.385 327 E HA 0.003 4.354 4.350 0.000 0.000 0.194 327 E C 1.817 178.439 176.600 0.038 0.000 1.013 327 E CA 0.125 56.531 56.400 0.010 0.000 0.866 327 E CB -0.814 28.878 29.700 -0.013 0.000 0.832 327 E HN 0.188 nan 8.360 nan 0.000 0.500 328 L N 0.568 121.817 121.223 0.043 0.000 2.013 328 L HA -0.133 4.207 4.340 0.000 0.000 0.204 328 L C 1.715 178.631 176.870 0.076 0.000 1.081 328 L CA 1.644 56.517 54.840 0.055 0.000 0.751 328 L CB -0.791 41.308 42.059 0.068 0.000 0.901 328 L HN 0.280 nan 8.230 nan 0.000 0.440 329 c N 0.309 118.991 118.600 0.136 0.000 2.363 329 c HA -0.211 4.360 4.570 0.000 0.000 0.274 329 c C 2.971 177.264 174.090 0.338 0.000 1.183 329 c CA 1.244 57.696 56.329 0.203 0.000 1.771 329 c CB -1.274 41.346 42.510 0.182 0.000 2.059 329 c HN 0.672 nan 8.230 nan 0.000 0.455 330 S N 0.879 116.734 115.700 0.259 0.000 2.482 330 S HA -0.257 4.213 4.470 0.000 0.000 0.226 330 S C 2.089 176.791 174.600 0.171 0.000 1.048 330 S CA 2.697 61.022 58.200 0.208 0.000 1.158 330 S CB -1.097 62.183 63.200 0.132 0.000 1.130 330 S HN 0.877 nan 8.310 nan 0.000 0.413 331 T N 0.422 115.028 114.554 0.087 0.000 2.869 331 T HA -0.114 4.237 4.350 0.000 0.000 0.270 331 T C 1.632 176.305 174.700 -0.046 0.000 1.082 331 T CA 1.457 63.577 62.100 0.033 0.000 1.123 331 T CB -0.509 68.370 68.868 0.019 0.000 0.856 331 T HN 0.276 nan 8.240 nan 0.000 0.499 332 M N -0.053 119.492 119.600 -0.092 0.000 2.108 332 M HA -0.001 4.479 4.480 0.000 0.000 0.261 332 M C 1.341 177.326 176.300 -0.524 0.000 1.066 332 M CA 1.794 56.857 55.300 -0.395 0.000 1.107 332 M CB -0.283 32.077 32.600 -0.400 0.000 1.356 332 M HN 0.341 nan 8.290 nan 0.000 0.406 333 F N 0.143 120.011 119.950 -0.137 0.000 2.748 333 F HA -0.094 4.433 4.527 0.000 0.000 0.299 333 F C 1.574 177.336 175.800 -0.063 0.000 1.154 333 F CA 0.505 58.460 58.000 -0.075 0.000 1.446 333 F CB -0.359 38.628 39.000 -0.022 0.000 1.112 333 F HN 0.166 nan 8.300 nan 0.000 0.584 334 D N -0.502 119.920 120.400 0.037 0.000 2.363 334 D HA -0.004 4.636 4.640 0.000 0.000 0.220 334 D C 1.923 178.198 176.300 -0.042 0.000 0.994 334 D CA 0.713 54.722 54.000 0.015 0.000 0.890 334 D CB 0.386 41.197 40.800 0.018 0.000 0.906 334 D HN 0.182 nan 8.370 nan 0.000 0.530 335 V N -0.662 119.168 119.914 -0.141 0.000 3.134 335 V HA 0.048 4.169 4.120 0.000 0.000 0.222 335 V C 0.952 177.004 176.094 -0.070 0.000 1.247 335 V CA 0.023 62.207 62.300 -0.194 0.000 1.281 335 V CB -0.133 31.432 31.823 -0.430 0.000 1.169 335 V HN -0.102 nan 8.190 nan 0.000 0.512 336 F N 1.788 121.524 119.950 -0.357 0.000 2.676 336 F HA 0.309 4.836 4.527 0.000 0.000 0.300 336 F C 1.430 177.125 175.800 -0.175 0.000 1.160 336 F CA -0.595 57.209 58.000 -0.326 0.000 1.401 336 F CB -2.168 36.615 39.000 -0.362 0.000 1.037 336 F HN 0.265 nan 8.300 nan 0.000 0.522 337 N N 0.085 118.824 118.700 0.065 0.000 2.743 337 N HA -0.276 4.464 4.740 0.000 0.000 0.237 337 N C 0.006 175.599 175.510 0.137 0.000 1.049 337 N CA 1.732 54.833 53.050 0.085 0.000 1.006 337 N CB -0.752 37.764 38.487 0.047 0.000 1.135 337 N HN 0.418 nan 8.380 nan 0.000 0.605 338 D N -0.016 120.485 120.400 0.169 0.000 2.346 338 D HA -0.007 4.634 4.640 0.000 0.000 0.236 338 D C 0.726 177.184 176.300 0.264 0.000 1.259 338 D CA 0.119 54.242 54.000 0.206 0.000 0.898 338 D CB 0.428 41.365 40.800 0.228 0.000 1.178 338 D HN -0.003 nan 8.370 nan 0.000 0.457 339 R N 0.473 121.044 120.500 0.118 0.000 2.641 339 R HA 0.066 4.406 4.340 0.000 0.000 0.269 339 R C 0.142 176.371 176.300 -0.118 0.000 1.074 339 R CA -0.195 55.888 56.100 -0.029 0.000 1.133 339 R CB -0.357 29.831 30.300 -0.187 0.000 1.029 339 R HN 0.527 nan 8.270 nan 0.000 0.488 340 N N 1.468 119.949 118.700 -0.365 0.000 3.331 340 N HA -0.004 4.736 4.740 0.000 0.000 0.303 340 N C 0.939 176.138 175.510 -0.519 0.000 1.326 340 N CA -0.127 52.400 53.050 -0.871 0.000 1.207 340 N CB 0.171 38.202 38.487 -0.760 0.000 1.477 340 N HN 0.256 nan 8.380 nan 0.000 0.541 341 R N 0.396 120.686 120.500 -0.349 0.000 2.193 341 R HA -0.151 4.189 4.340 0.000 0.000 0.229 341 R C 1.385 177.631 176.300 -0.091 0.000 1.110 341 R CA 1.314 57.282 56.100 -0.220 0.000 0.988 341 R CB -0.334 29.864 30.300 -0.171 0.000 0.871 341 R HN 0.485 nan 8.270 nan 0.000 0.458 342 F N 0.745 120.563 119.950 -0.220 0.000 2.365 342 F HA -0.051 4.476 4.527 0.000 0.000 0.300 342 F C 1.904 177.606 175.800 -0.163 0.000 1.090 342 F CA 1.586 59.502 58.000 -0.140 0.000 1.408 342 F CB 0.012 38.962 39.000 -0.082 0.000 1.060 342 F HN 0.192 nan 8.300 nan 0.000 0.534 343 E N 0.316 120.399 120.200 -0.196 0.000 2.042 343 E HA -0.169 4.181 4.350 0.000 0.000 0.189 343 E C 1.908 178.386 176.600 -0.203 0.000 0.974 343 E CA 1.169 57.445 56.400 -0.206 0.000 0.806 343 E CB -0.125 29.465 29.700 -0.182 0.000 0.769 343 E HN 0.588 nan 8.360 nan 0.000 0.451 344 E N 0.389 120.477 120.200 -0.187 0.000 2.333 344 E HA -0.145 4.205 4.350 0.000 0.000 0.198 344 E C 2.031 178.546 176.600 -0.142 0.000 1.007 344 E CA 1.124 57.435 56.400 -0.148 0.000 0.845 344 E CB 0.009 29.628 29.700 -0.136 0.000 0.766 344 E HN 0.301 nan 8.360 nan 0.000 0.507 345 V N -2.350 117.457 119.914 -0.177 0.000 3.623 345 V HA 0.380 4.501 4.120 0.000 0.000 0.271 345 V C 1.238 177.204 176.094 -0.214 0.000 1.248 345 V CA 0.710 62.910 62.300 -0.167 0.000 1.156 345 V CB -0.024 31.713 31.823 -0.143 0.000 0.870 345 V HN 0.292 nan 8.190 nan 0.000 0.453 346 G N -1.639 107.009 108.800 -0.254 0.000 2.175 346 G HA2 0.115 4.075 3.960 0.000 0.000 0.182 346 G HA3 0.115 4.075 3.960 0.000 0.000 0.182 346 G C 1.339 176.038 174.900 -0.336 0.000 1.003 346 G CA 0.368 45.328 45.100 -0.232 0.000 0.666 346 G HN 1.781 nan 8.290 nan 0.000 0.506 347 G N -0.052 108.368 108.800 -0.633 0.000 2.698 347 G HA2 -0.357 3.603 3.960 0.000 0.000 0.337 347 G HA3 -0.357 3.603 3.960 0.000 0.000 0.337 347 G C 1.034 175.448 174.900 -0.810 0.000 1.196 347 G CA 1.447 45.949 45.100 -0.997 0.000 0.965 347 G HN 1.099 nan 8.290 nan 0.000 0.550 348 F N 0.558 120.413 119.950 -0.158 0.000 2.500 348 F HA 0.320 4.847 4.527 0.000 0.000 0.285 348 F C 2.621 178.440 175.800 0.031 0.000 1.088 348 F CA 1.160 59.211 58.000 0.085 0.000 1.432 348 F CB 0.130 39.242 39.000 0.188 0.000 1.131 348 F HN 0.369 nan 8.300 nan 0.000 0.582 349 E N 0.417 120.722 120.200 0.174 0.000 2.058 349 E HA -0.242 4.109 4.350 0.000 0.000 0.194 349 E C 2.121 178.735 176.600 0.023 0.000 0.997 349 E CA 1.273 57.730 56.400 0.095 0.000 0.801 349 E CB -0.324 29.406 29.700 0.049 0.000 0.746 349 E HN 0.129 nan 8.360 nan 0.000 0.450 350 Q N -0.031 119.729 119.800 -0.066 0.000 2.077 350 Q HA -0.164 4.176 4.340 0.000 0.000 0.206 350 Q C 2.287 178.225 176.000 -0.103 0.000 0.989 350 Q CA 1.375 57.107 55.803 -0.119 0.000 0.853 350 Q CB -0.707 27.895 28.738 -0.226 0.000 0.907 350 Q HN 0.377 nan 8.270 nan 0.000 0.418 351 L N 0.766 121.904 121.223 -0.143 0.000 2.093 351 L HA -0.125 4.216 4.340 0.000 0.000 0.208 351 L C 1.562 178.449 176.870 0.029 0.000 1.085 351 L CA 1.837 56.629 54.840 -0.080 0.000 0.755 351 L CB -0.763 41.173 42.059 -0.205 0.000 0.904 351 L HN 0.247 nan 8.230 nan 0.000 0.435 352 N N 0.011 118.770 118.700 0.099 0.000 2.137 352 N HA -0.257 4.483 4.740 0.000 0.000 0.190 352 N C 1.107 176.663 175.510 0.077 0.000 1.017 352 N CA 1.444 54.576 53.050 0.137 0.000 0.859 352 N CB -0.289 38.292 38.487 0.157 0.000 1.002 352 N HN 0.710 nan 8.380 nan 0.000 0.428 353 N N -0.298 118.425 118.700 0.039 0.000 2.299 353 N HA 0.138 4.878 4.740 0.000 0.000 0.187 353 N C 1.251 176.768 175.510 0.012 0.000 1.099 353 N CA 0.330 53.394 53.050 0.023 0.000 0.867 353 N CB 0.210 38.702 38.487 0.008 0.000 0.974 353 N HN 0.043 nan 8.380 nan 0.000 0.477 354 A N 0.667 123.491 122.820 0.006 0.000 1.930 354 A HA 0.174 4.494 4.320 0.000 0.000 0.215 354 A C 1.895 179.475 177.584 -0.005 0.000 1.176 354 A CA 0.506 52.542 52.037 -0.001 0.000 0.632 354 A CB -0.592 18.407 19.000 -0.003 0.000 0.819 354 A HN 0.299 nan 8.150 nan 0.000 0.445 355 L N -0.856 120.377 121.223 0.017 0.000 2.622 355 L HA -0.010 4.331 4.340 0.000 0.000 0.233 355 L C 2.474 179.355 176.870 0.017 0.000 1.156 355 L CA 0.520 55.366 54.840 0.010 0.000 0.866 355 L CB -0.179 41.935 42.059 0.092 0.000 0.980 355 L HN 0.320 nan 8.230 nan 0.000 0.448 356 R N -1.441 119.072 120.500 0.022 0.000 2.123 356 R HA 0.114 4.454 4.340 0.000 0.000 0.209 356 R C 0.603 176.905 176.300 0.004 0.000 1.078 356 R CA -0.057 56.059 56.100 0.026 0.000 1.028 356 R CB 0.098 30.418 30.300 0.033 0.000 0.939 356 R HN -0.011 nan 8.270 nan 0.000 0.463 357 V N 4.635 124.544 119.914 -0.007 0.000 2.814 357 V HA -0.016 4.104 4.120 0.000 0.000 0.307 357 V C -2.009 174.064 176.094 -0.035 0.000 1.089 357 V CA -0.854 61.438 62.300 -0.013 0.000 1.212 357 V CB 0.377 32.195 31.823 -0.007 0.000 0.912 357 V HN 0.175 nan 8.190 nan 0.000 0.497 358 P HA 0.122 nan 4.420 nan 0.000 0.267 358 P C -0.655 176.608 177.300 -0.062 0.000 1.209 358 P CA 0.240 63.316 63.100 -0.041 0.000 0.763 358 P CB 0.467 32.155 31.700 -0.019 0.000 0.816 359 M N 2.693 122.225 119.600 -0.113 0.000 2.456 359 M HA 0.332 4.812 4.480 0.000 0.000 0.324 359 M C -0.126 176.142 176.300 -0.054 0.000 1.124 359 M CA -1.051 54.160 55.300 -0.147 0.000 0.959 359 M CB 2.320 34.680 32.600 -0.401 0.000 1.692 359 M HN 0.034 nan 8.290 nan 0.000 0.444 360 V N 3.010 122.892 119.914 -0.053 0.000 2.863 360 V HA 0.473 4.594 4.120 0.000 0.000 0.307 360 V C -0.294 175.778 176.094 -0.037 0.000 1.061 360 V CA -0.881 61.379 62.300 -0.067 0.000 1.024 360 V CB 2.091 33.734 31.823 -0.300 0.000 1.049 360 V HN 0.783 nan 8.190 nan 0.000 0.471 361 L N 3.087 124.219 121.223 -0.153 0.000 2.307 361 L HA 0.727 5.067 4.340 0.000 0.000 0.284 361 L C -0.787 175.870 176.870 -0.354 0.000 1.023 361 L CA -0.173 54.438 54.840 -0.382 0.000 0.810 361 L CB 1.552 43.213 42.059 -0.663 0.000 1.231 361 L HN 0.471 nan 8.230 nan 0.000 0.423 362 V N 5.209 124.817 119.914 -0.511 0.000 2.815 362 V HA 0.583 4.703 4.120 0.000 0.000 0.314 362 V C -0.187 175.659 176.094 -0.413 0.000 1.064 362 V CA -0.611 61.430 62.300 -0.432 0.000 0.952 362 V CB 1.953 33.333 31.823 -0.739 0.000 1.020 362 V HN 0.803 nan 8.190 nan 0.000 0.439 363 M N 3.592 123.043 119.600 -0.248 0.000 2.182 363 M HA 0.540 5.020 4.480 0.000 0.000 0.266 363 M C -0.674 175.738 176.300 0.187 0.000 0.989 363 M CA -0.096 55.084 55.300 -0.201 0.000 1.003 363 M CB 2.060 34.390 32.600 -0.450 0.000 1.812 363 M HN 0.865 nan 8.290 nan 0.000 0.472 364 S N 2.263 118.198 115.700 0.392 0.000 2.776 364 S HA 0.910 5.380 4.470 0.000 0.000 0.292 364 S C -1.268 173.665 174.600 0.555 0.000 1.187 364 S CA -0.900 57.539 58.200 0.399 0.000 0.834 364 S CB 2.360 65.686 63.200 0.211 0.000 1.199 364 S HN 0.673 nan 8.310 nan 0.000 0.514 365 I N 1.910 122.798 120.570 0.530 0.000 2.512 365 I HA 0.745 4.915 4.170 0.000 0.000 0.287 365 I C -1.645 174.897 176.117 0.710 0.000 1.069 365 I CA -0.085 61.543 61.300 0.547 0.000 1.056 365 I CB 1.332 39.584 38.000 0.420 0.000 1.229 365 I HN 0.905 nan 8.210 nan 0.000 0.429 366 W N 6.039 127.541 121.300 0.335 0.000 2.961 366 W HA 0.677 5.337 4.660 0.000 0.000 0.368 366 W C -2.187 174.523 176.519 0.318 0.000 1.213 366 W CA -0.961 56.606 57.345 0.369 0.000 1.173 366 W CB 0.498 30.153 29.460 0.324 0.000 1.487 366 W HN 0.509 nan 8.180 nan 0.000 0.585 367 D N -0.116 120.444 120.400 0.266 0.000 2.661 367 D HA 0.233 4.874 4.640 0.000 0.000 0.228 367 D C -1.694 174.748 176.300 0.236 0.000 1.210 367 D CA -0.457 53.558 54.000 0.025 0.000 0.826 367 D CB 1.625 42.548 40.800 0.205 0.000 1.542 367 D HN 0.103 nan 8.370 nan 0.000 0.447 368 D N -0.538 119.936 120.400 0.123 0.000 2.295 368 D HA 0.188 4.828 4.640 0.000 0.000 0.248 368 D C 0.047 176.607 176.300 0.433 0.000 1.154 368 D CA -0.048 54.143 54.000 0.319 0.000 0.857 368 D CB 0.537 41.480 40.800 0.239 0.000 1.117 368 D HN 0.285 nan 8.370 nan 0.000 0.468 369 H N 3.003 122.261 119.070 0.314 0.000 2.524 369 H HA 0.125 4.682 4.556 0.000 0.000 0.280 369 H C 0.161 175.580 175.328 0.151 0.000 1.018 369 H CA 0.357 56.530 56.048 0.209 0.000 1.165 369 H CB 0.139 30.002 29.762 0.167 0.000 1.411 369 H HN 0.484 nan 8.280 nan 0.000 0.569 370 Y N -1.757 118.631 120.300 0.147 0.000 2.589 370 Y HA 0.458 5.008 4.550 0.000 0.000 0.271 370 Y C 1.847 177.824 175.900 0.129 0.000 1.107 370 Y CA 0.573 58.724 58.100 0.085 0.000 1.273 370 Y CB 0.728 39.205 38.460 0.028 0.000 1.266 370 Y HN 0.182 nan 8.280 nan 0.000 0.504 371 A N -0.762 122.258 122.820 0.333 0.000 2.606 371 A HA 0.226 4.546 4.320 0.000 0.000 0.230 371 A C 0.306 178.041 177.584 0.251 0.000 1.279 371 A CA 0.254 52.502 52.037 0.352 0.000 1.010 371 A CB -0.478 18.763 19.000 0.403 0.000 1.271 371 A HN 0.394 nan 8.150 nan 0.000 0.584 372 N N -1.148 117.658 118.700 0.177 0.000 2.754 372 N HA -0.236 4.504 4.740 0.000 0.000 0.248 372 N C 0.334 175.848 175.510 0.007 0.000 1.093 372 N CA 0.401 53.501 53.050 0.082 0.000 0.699 372 N CB -1.071 37.448 38.487 0.053 0.000 1.016 372 N HN 0.384 nan 8.380 nan 0.000 0.552 373 M N -1.229 118.361 119.600 -0.017 0.000 2.714 373 M HA -0.249 4.231 4.480 0.000 0.000 0.175 373 M C 0.813 176.908 176.300 -0.342 0.000 0.618 373 M CA 0.868 56.022 55.300 -0.243 0.000 0.555 373 M CB -1.257 31.113 32.600 -0.384 0.000 2.027 373 M HN 0.520 nan 8.290 nan 0.000 0.556 374 L N -1.030 120.154 121.223 -0.065 0.000 2.191 374 L HA -0.200 4.140 4.340 0.000 0.000 0.212 374 L C 2.331 179.174 176.870 -0.043 0.000 1.103 374 L CA 1.850 56.686 54.840 -0.006 0.000 0.769 374 L CB -0.908 41.278 42.059 0.212 0.000 0.908 374 L HN 0.805 nan 8.230 nan 0.000 0.438 375 W N 0.299 121.483 121.300 -0.192 0.000 2.342 375 W HA -0.246 4.415 4.660 0.000 0.000 0.297 375 W C 1.815 178.229 176.519 -0.177 0.000 1.213 375 W CA 0.661 57.798 57.345 -0.347 0.000 1.251 375 W CB -0.729 28.355 29.460 -0.628 0.000 1.136 375 W HN 0.181 nan 8.180 nan 0.000 0.526 376 L N 2.515 122.951 121.223 -1.312 0.000 2.477 376 L HA 0.083 4.424 4.340 0.000 0.000 0.220 376 L C 0.400 176.860 176.870 -0.684 0.000 1.106 376 L CA 2.008 55.988 54.840 -1.434 0.000 0.851 376 L CB -0.676 40.183 42.059 -2.000 0.000 0.994 376 L HN 0.081 nan 8.230 nan 0.000 0.462 377 D N -2.762 117.346 120.400 -0.487 0.000 2.740 377 D HA 0.329 4.969 4.640 0.000 0.000 0.305 377 D C 0.260 176.391 176.300 -0.283 0.000 1.583 377 D CA 0.386 54.184 54.000 -0.337 0.000 0.790 377 D CB -0.021 40.613 40.800 -0.277 0.000 1.187 377 D HN 0.085 nan 8.370 nan 0.000 0.447 378 S N -1.114 114.428 115.700 -0.264 0.000 2.872 378 S HA 0.384 4.854 4.470 0.000 0.000 0.289 378 S C -1.829 172.709 174.600 -0.103 0.000 1.245 378 S CA -0.808 57.281 58.200 -0.185 0.000 1.270 378 S CB -0.343 62.785 63.200 -0.121 0.000 1.344 378 S HN 0.043 nan 8.310 nan 0.000 0.438 379 I N 2.143 122.688 120.570 -0.041 0.000 2.312 379 I HA 0.478 4.648 4.170 0.000 0.000 0.291 379 I C -0.908 175.251 176.117 0.070 0.000 1.031 379 I CA 0.066 61.363 61.300 -0.005 0.000 1.293 379 I CB 0.893 38.879 38.000 -0.023 0.000 1.403 379 I HN 0.540 nan 8.210 nan 0.000 0.484 380 Y N 8.360 128.643 120.300 -0.029 0.000 2.433 380 Y HA 0.520 5.071 4.550 0.000 0.000 0.337 380 Y C -2.593 173.315 175.900 0.014 0.000 1.026 380 Y CA -1.946 56.166 58.100 0.020 0.000 1.037 380 Y CB 2.145 40.658 38.460 0.089 0.000 1.245 380 Y HN 0.390 nan 8.280 nan 0.000 0.443 381 P HA 0.317 nan 4.420 nan 0.000 0.282 381 P C -2.245 174.863 177.300 -0.319 0.000 1.287 381 P CA -1.398 61.316 63.100 -0.643 0.000 0.792 381 P CB 0.569 31.963 31.700 -0.510 0.000 1.163 382 P HA -0.263 nan 4.420 nan 0.000 0.216 382 P C 0.902 178.136 177.300 -0.110 0.000 1.154 382 P CA 1.513 64.513 63.100 -0.166 0.000 0.865 382 P CB -0.033 31.578 31.700 -0.149 0.000 0.789 383 E N -0.250 119.884 120.200 -0.109 0.000 3.620 383 E HA -0.283 4.067 4.350 0.000 0.000 0.491 383 E C 1.653 178.226 176.600 -0.045 0.000 1.639 383 E CA 2.387 58.748 56.400 -0.066 0.000 1.210 383 E CB -1.368 28.298 29.700 -0.057 0.000 1.098 383 E HN 0.416 nan 8.360 nan 0.000 0.362 384 K N 1.007 121.384 120.400 -0.039 0.000 2.443 384 K HA 0.075 4.395 4.320 0.000 0.000 0.200 384 K C -0.347 176.237 176.600 -0.026 0.000 1.278 384 K CA 1.094 57.364 56.287 -0.027 0.000 0.925 384 K CB 0.721 33.210 32.500 -0.018 0.000 1.225 384 K HN 0.461 nan 8.250 nan 0.000 0.514 385 E N -1.647 118.533 120.200 -0.033 0.000 8.959 385 E HA -0.211 4.140 4.350 0.000 0.000 0.467 385 E C 0.444 177.038 176.600 -0.009 0.000 1.281 385 E CA 1.128 57.513 56.400 -0.025 0.000 2.226 385 E CB -1.460 28.227 29.700 -0.021 0.000 1.018 385 E HN 0.514 nan 8.360 nan 0.000 0.296 386 G N 1.118 109.923 108.800 0.008 0.000 2.234 386 G HA2 -0.363 3.597 3.960 0.000 0.000 0.260 386 G HA3 -0.363 3.597 3.960 0.000 0.000 0.260 386 G C 0.169 175.089 174.900 0.035 0.000 0.987 386 G CA 0.710 45.828 45.100 0.029 0.000 0.625 386 G HN 0.640 nan 8.290 nan 0.000 0.532 387 Q N 0.604 120.399 119.800 -0.009 0.000 2.235 387 Q HA 0.486 4.827 4.340 0.000 0.000 0.256 387 Q C -2.466 173.446 176.000 -0.147 0.000 0.951 387 Q CA -2.179 53.592 55.803 -0.052 0.000 0.890 387 Q CB 1.439 30.130 28.738 -0.079 0.000 1.279 387 Q HN 0.056 nan 8.270 nan 0.000 0.444 388 P HA -0.162 nan 4.420 nan 0.000 0.259 388 P C 0.376 176.960 177.300 -1.192 0.000 1.155 388 P CA 1.709 64.264 63.100 -0.907 0.000 0.759 388 P CB 0.109 31.267 31.700 -0.905 0.000 0.753 389 G N 2.675 110.481 108.800 -1.655 0.000 2.179 389 G HA2 -0.311 3.649 3.960 0.000 0.000 0.260 389 G HA3 -0.311 3.649 3.960 0.000 0.000 0.260 389 G C 1.073 175.568 174.900 -0.676 0.000 0.977 389 G CA 0.480 44.358 45.100 -2.036 0.000 0.641 389 G HN 0.691 nan 8.290 nan 0.000 0.533 390 A N 0.572 123.165 122.820 -0.378 0.000 1.832 390 A HA 0.622 4.942 4.320 0.000 0.000 0.214 390 A C 2.041 179.573 177.584 -0.088 0.000 1.204 390 A CA 1.851 53.798 52.037 -0.150 0.000 0.606 390 A CB -0.760 18.190 19.000 -0.085 0.000 0.849 390 A HN 2.118 nan 8.150 nan 0.000 0.445 391 A N 0.127 122.932 122.820 -0.025 0.000 2.513 391 A HA 0.359 4.679 4.320 0.000 0.000 0.274 391 A C 0.592 178.164 177.584 -0.020 0.000 1.115 391 A CA 0.095 52.151 52.037 0.031 0.000 0.792 391 A CB -0.437 18.710 19.000 0.246 0.000 1.053 391 A HN 0.494 nan 8.150 nan 0.000 0.515 392 R N 1.863 122.211 120.500 -0.254 0.000 2.596 392 R HA 0.458 4.798 4.340 0.000 0.000 0.369 392 R C 0.383 176.243 176.300 -0.734 0.000 1.042 392 R CA 0.506 56.404 56.100 -0.337 0.000 1.120 392 R CB 0.972 31.168 30.300 -0.173 0.000 1.353 392 R HN 1.036 nan 8.270 nan 0.000 0.564 393 G N 0.028 107.997 108.800 -1.384 0.000 2.238 393 G HA2 -0.058 3.903 3.960 0.000 0.000 0.276 393 G HA3 -0.058 3.903 3.960 0.000 0.000 0.276 393 G C -1.454 173.094 174.900 -0.587 0.000 1.744 393 G CA -0.827 43.633 45.100 -1.068 0.000 0.912 393 G HN 0.038 nan 8.290 nan 0.000 0.744 394 D N 0.749 121.072 120.400 -0.128 0.000 2.856 394 D HA 0.165 4.805 4.640 0.000 0.000 0.242 394 D C 0.607 176.959 176.300 0.086 0.000 1.226 394 D CA 0.319 54.388 54.000 0.115 0.000 0.855 394 D CB -0.000 40.977 40.800 0.295 0.000 1.065 394 D HN 0.328 nan 8.370 nan 0.000 0.462 395 c N 0.906 119.474 118.600 -0.054 0.000 2.443 395 c HA 0.339 4.909 4.570 0.000 0.000 0.369 395 c C -1.970 172.072 174.090 -0.081 0.000 1.241 395 c CA -1.392 54.858 56.329 -0.131 0.000 2.413 395 c CB 1.063 43.434 42.510 -0.231 0.000 2.451 395 c HN 0.302 nan 8.230 nan 0.000 0.595 396 P HA 0.151 nan 4.420 nan 0.000 0.280 396 P C 0.654 177.926 177.300 -0.047 0.000 1.244 396 P CA 0.123 63.198 63.100 -0.042 0.000 0.784 396 P CB 0.378 32.059 31.700 -0.032 0.000 0.913 397 T N -2.179 112.355 114.554 -0.034 0.000 3.219 397 T HA -0.102 4.248 4.350 0.000 0.000 0.264 397 T C 0.365 175.047 174.700 -0.029 0.000 1.178 397 T CA 1.148 63.229 62.100 -0.031 0.000 1.057 397 T CB -0.895 67.957 68.868 -0.027 0.000 0.919 397 T HN 0.183 nan 8.240 nan 0.000 0.545 398 D N 1.041 121.422 120.400 -0.031 0.000 2.417 398 D HA 0.150 4.790 4.640 0.000 0.000 0.207 398 D C 0.992 177.272 176.300 -0.032 0.000 1.075 398 D CA 0.197 54.180 54.000 -0.029 0.000 0.851 398 D CB 0.414 41.199 40.800 -0.026 0.000 0.976 398 D HN 0.609 nan 8.370 nan 0.000 0.505 399 S N -0.708 114.966 115.700 -0.043 0.000 2.576 399 S HA 0.377 4.848 4.470 0.000 0.000 0.272 399 S C 1.565 176.138 174.600 -0.045 0.000 1.352 399 S CA 0.241 58.410 58.200 -0.053 0.000 1.021 399 S CB 1.173 64.320 63.200 -0.090 0.000 0.887 399 S HN 0.389 nan 8.310 nan 0.000 0.542 400 G N -0.522 108.255 108.800 -0.038 0.000 2.217 400 G HA2 -0.263 3.698 3.960 0.000 0.000 0.246 400 G HA3 -0.263 3.698 3.960 0.000 0.000 0.246 400 G C 0.081 174.976 174.900 -0.008 0.000 0.990 400 G CA -0.212 44.871 45.100 -0.028 0.000 0.627 400 G HN 1.664 nan 8.290 nan 0.000 0.522 401 V N 0.548 120.451 119.914 -0.018 0.000 2.441 401 V HA 0.193 4.313 4.120 0.000 0.000 0.279 401 V C -0.159 175.906 176.094 -0.048 0.000 0.990 401 V CA -0.047 62.228 62.300 -0.042 0.000 1.116 401 V CB 0.520 32.316 31.823 -0.045 0.000 0.977 401 V HN 0.131 nan 8.190 nan 0.000 0.470 402 P HA -0.190 nan 4.420 nan 0.000 0.221 402 P C 1.300 178.594 177.300 -0.011 0.000 1.141 402 P CA 1.815 64.892 63.100 -0.040 0.000 0.794 402 P CB 0.277 31.800 31.700 -0.296 0.000 0.764 403 A N -1.351 121.438 122.820 -0.052 0.000 2.195 403 A HA 0.001 4.322 4.320 0.000 0.000 0.210 403 A C 2.081 179.657 177.584 -0.013 0.000 1.165 403 A CA 0.628 52.649 52.037 -0.027 0.000 0.806 403 A CB -0.561 18.414 19.000 -0.043 0.000 0.847 403 A HN 0.055 nan 8.150 nan 0.000 0.482 404 E N -0.437 119.756 120.200 -0.012 0.000 2.158 404 E HA -0.056 4.295 4.350 0.000 0.000 0.191 404 E C 1.723 178.326 176.600 0.006 0.000 0.982 404 E CA 1.285 57.675 56.400 -0.016 0.000 0.823 404 E CB 0.103 29.789 29.700 -0.024 0.000 0.766 404 E HN 0.394 nan 8.360 nan 0.000 0.468 405 V N -0.090 119.867 119.914 0.071 0.000 2.492 405 V HA -0.053 4.067 4.120 0.000 0.000 0.241 405 V C 1.820 178.101 176.094 0.312 0.000 1.041 405 V CA 1.139 63.545 62.300 0.178 0.000 1.057 405 V CB -0.497 31.452 31.823 0.211 0.000 0.711 405 V HN 0.119 nan 8.190 nan 0.000 0.468 406 E N 0.740 121.103 120.200 0.272 0.000 2.273 406 E HA -0.211 4.140 4.350 0.000 0.000 0.198 406 E C 2.085 178.716 176.600 0.052 0.000 1.002 406 E CA 1.481 57.944 56.400 0.105 0.000 0.828 406 E CB -0.166 29.507 29.700 -0.044 0.000 0.747 406 E HN 0.643 nan 8.360 nan 0.000 0.491 407 A N 0.264 123.108 122.820 0.040 0.000 1.993 407 A HA -0.062 4.258 4.320 0.000 0.000 0.207 407 A C 1.985 179.535 177.584 -0.057 0.000 1.224 407 A CA 0.399 52.430 52.037 -0.010 0.000 0.749 407 A CB -0.108 18.872 19.000 -0.034 0.000 0.884 407 A HN 0.156 nan 8.150 nan 0.000 0.467 408 Q N -1.387 118.351 119.800 -0.103 0.000 2.170 408 Q HA -0.052 4.288 4.340 0.000 0.000 0.203 408 Q C -0.693 174.919 176.000 -0.647 0.000 0.976 408 Q CA 1.149 56.726 55.803 -0.378 0.000 0.858 408 Q CB -0.042 28.474 28.738 -0.370 0.000 0.907 408 Q HN 0.573 nan 8.270 nan 0.000 0.433 409 F N -0.151 119.873 119.950 0.124 0.000 2.971 409 F HA 0.293 4.820 4.527 0.000 0.000 0.373 409 F C -2.009 173.946 175.800 0.258 0.000 1.288 409 F CA -1.587 56.501 58.000 0.147 0.000 1.204 409 F CB 1.884 40.947 39.000 0.104 0.000 1.852 409 F HN 0.046 nan 8.300 nan 0.000 0.624 410 P HA -0.047 nan 4.420 nan 0.000 0.227 410 P C 0.477 177.931 177.300 0.257 0.000 1.161 410 P CA 1.143 64.391 63.100 0.247 0.000 0.788 410 P CB 0.463 32.229 31.700 0.111 0.000 0.822 411 D N 0.175 120.719 120.400 0.241 0.000 2.340 411 D HA 0.116 4.756 4.640 0.000 0.000 0.220 411 D C 0.864 177.271 176.300 0.179 0.000 1.039 411 D CA 0.069 54.179 54.000 0.183 0.000 0.866 411 D CB 0.258 41.143 40.800 0.141 0.000 0.913 411 D HN 0.123 nan 8.370 nan 0.000 0.523 412 A N 1.707 124.662 122.820 0.225 0.000 2.555 412 A HA 0.102 4.422 4.320 0.000 0.000 0.233 412 A C 0.469 178.127 177.584 0.124 0.000 1.060 412 A CA 0.465 52.575 52.037 0.121 0.000 0.759 412 A CB 0.248 19.281 19.000 0.054 0.000 0.995 412 A HN 0.271 nan 8.150 nan 0.000 0.506 413 Q N 0.652 120.470 119.800 0.030 0.000 2.391 413 Q HA 0.601 4.941 4.340 0.000 0.000 0.279 413 Q C -2.054 173.892 176.000 -0.091 0.000 1.028 413 Q CA -0.802 55.007 55.803 0.009 0.000 0.836 413 Q CB 1.737 30.483 28.738 0.014 0.000 1.414 413 Q HN 1.041 nan 8.270 nan 0.000 0.397 414 V N 2.497 122.312 119.914 -0.165 0.000 2.513 414 V HA 0.793 4.913 4.120 0.000 0.000 0.299 414 V C -0.868 174.946 176.094 -0.467 0.000 1.035 414 V CA -0.236 61.840 62.300 -0.373 0.000 0.889 414 V CB 1.606 33.087 31.823 -0.569 0.000 0.988 414 V HN 0.719 nan 8.190 nan 0.000 0.440 415 V N 3.816 123.446 119.914 -0.474 0.000 2.531 415 V HA 0.700 4.820 4.120 0.000 0.000 0.301 415 V C -1.057 174.853 176.094 -0.306 0.000 1.034 415 V CA -0.864 61.239 62.300 -0.329 0.000 0.865 415 V CB 1.267 33.002 31.823 -0.147 0.000 0.995 415 V HN 0.939 nan 8.190 nan 0.000 0.424 416 W N 3.400 124.670 121.300 -0.050 0.000 2.512 416 W HA 0.840 5.500 4.660 0.000 0.000 0.335 416 W C 0.556 177.061 176.519 -0.024 0.000 1.088 416 W CA 0.165 57.473 57.345 -0.061 0.000 1.236 416 W CB 2.153 31.537 29.460 -0.127 0.000 1.307 416 W HN 1.074 nan 8.180 nan 0.000 0.567 417 S N 0.361 116.236 115.700 0.292 0.000 2.671 417 S HA 0.238 4.708 4.470 0.000 0.000 0.270 417 S C -0.149 174.576 174.600 0.209 0.000 1.166 417 S CA -0.650 57.665 58.200 0.191 0.000 0.868 417 S CB 0.832 64.107 63.200 0.125 0.000 1.190 417 S HN 0.682 nan 8.310 nan 0.000 0.494 418 N N 0.245 119.050 118.700 0.175 0.000 2.696 418 N HA -0.155 4.585 4.740 0.000 0.000 0.249 418 N C -0.355 175.295 175.510 0.234 0.000 1.090 418 N CA 0.916 54.074 53.050 0.181 0.000 0.716 418 N CB -1.600 36.989 38.487 0.169 0.000 1.020 418 N HN 0.698 nan 8.380 nan 0.000 0.548 419 I N 0.419 121.149 120.570 0.267 0.000 2.775 419 I HA -0.097 4.074 4.170 0.000 0.000 0.290 419 I C 1.040 177.394 176.117 0.395 0.000 1.203 419 I CA 0.885 62.378 61.300 0.321 0.000 1.433 419 I CB 0.248 38.409 38.000 0.267 0.000 1.354 419 I HN 0.126 nan 8.210 nan 0.000 0.579 420 R N 5.211 125.958 120.500 0.412 0.000 2.707 420 R HA 0.570 4.910 4.340 0.000 0.000 0.272 420 R C -1.628 175.013 176.300 0.569 0.000 1.011 420 R CA -0.787 55.577 56.100 0.440 0.000 0.893 420 R CB 2.539 32.982 30.300 0.238 0.000 1.233 420 R HN 0.399 nan 8.270 nan 0.000 0.464 421 F N 0.577 120.788 119.950 0.434 0.000 2.585 421 F HA 0.708 5.236 4.527 0.000 0.000 0.319 421 F C -0.611 175.385 175.800 0.328 0.000 1.165 421 F CA -0.040 58.232 58.000 0.452 0.000 0.949 421 F CB 2.191 41.621 39.000 0.717 0.000 1.218 421 F HN 0.627 nan 8.300 nan 0.000 0.453 422 G N 4.325 112.978 108.800 -0.245 0.000 2.559 422 G HA2 0.511 4.472 3.960 0.000 0.000 0.291 422 G HA3 0.511 4.472 3.960 0.000 0.000 0.291 422 G C -3.396 171.376 174.900 -0.213 0.000 1.424 422 G CA -1.491 43.526 45.100 -0.139 0.000 0.786 422 G HN 0.289 nan 8.290 nan 0.000 0.485 423 P HA 0.127 nan 4.420 nan 0.000 0.267 423 P C 0.339 177.606 177.300 -0.055 0.000 1.195 423 P CA -0.021 63.041 63.100 -0.063 0.000 0.773 423 P CB 0.418 32.108 31.700 -0.017 0.000 0.837 424 I N 1.471 122.020 120.570 -0.036 0.000 2.906 424 I HA -0.033 4.138 4.170 0.000 0.000 0.302 424 I C 1.618 177.742 176.117 0.012 0.000 1.220 424 I CA 1.566 62.857 61.300 -0.015 0.000 1.441 424 I CB -0.877 37.123 38.000 0.001 0.000 1.336 424 I HN 0.719 nan 8.210 nan 0.000 0.565 425 G N 3.880 112.707 108.800 0.045 0.000 2.176 425 G HA2 -0.296 3.665 3.960 0.000 0.000 0.252 425 G HA3 -0.296 3.665 3.960 0.000 0.000 0.252 425 G C 0.745 175.667 174.900 0.037 0.000 1.024 425 G CA 0.555 45.694 45.100 0.065 0.000 0.755 425 G HN 0.810 nan 8.290 nan 0.000 0.507 426 S N -1.738 113.976 115.700 0.023 0.000 2.527 426 S HA 0.054 4.524 4.470 0.000 0.000 0.227 426 S C 2.322 176.910 174.600 -0.019 0.000 1.059 426 S CA 1.475 59.672 58.200 -0.005 0.000 0.919 426 S CB -0.269 62.922 63.200 -0.014 0.000 0.805 426 S HN 1.192 nan 8.310 nan 0.000 0.500 427 T N -0.703 113.862 114.554 0.018 0.000 2.708 427 T HA 0.057 4.407 4.350 0.000 0.000 0.266 427 T C 0.222 174.776 174.700 -0.243 0.000 1.037 427 T CA 0.729 62.804 62.100 -0.043 0.000 1.146 427 T CB -0.623 68.306 68.868 0.102 0.000 0.865 427 T HN 0.490 nan 8.240 nan 0.000 0.435 428 Y N -0.136 120.202 120.300 0.063 0.000 2.553 428 Y HA 0.480 5.031 4.550 0.001 0.000 0.347 428 Y C -0.743 175.100 175.900 -0.096 0.000 1.019 428 Y CA -1.553 56.563 58.100 0.028 0.000 1.032 428 Y CB 1.778 40.386 38.460 0.246 0.000 1.284 428 Y HN -0.077 nan 8.280 nan 0.000 0.466 429 D N 3.093 123.350 120.400 -0.238 0.000 2.522 429 D HA 0.311 4.952 4.640 0.000 0.000 0.218 429 D C -1.194 174.691 176.300 -0.692 0.000 1.149 429 D CA 0.629 54.417 54.000 -0.354 0.000 0.981 429 D CB -0.477 40.146 40.800 -0.295 0.000 1.041 429 D HN 0.357 nan 8.370 nan 0.000 0.518 430 F N 0.000 119.975 119.950 0.042 0.000 2.286 430 F HA 0.000 4.527 4.527 0.000 0.000 0.279 430 F CA 0.000 57.942 58.000 -0.096 0.000 1.383 430 F CB 0.000 38.824 39.000 -0.293 0.000 1.145 430 F HN 0.000 nan 8.300 nan 0.000 0.574