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 1d6s_1_B DATA FIRST_RESID 1 DATA SEQUENCE SKIYEDNSLT IGHTPLVRLN RIGNGRILAK VESRNPSFSV ACRIGANMIW DATA SEQUENCE DAEKRGVLKP GVELVEPTNG NTGIALAYVA AARGYKLTLT MPETMSIERR DATA SEQUENCE KLLKALGANL VLTEGAKGMK GAIQKAEEIV ASDPQKYLLL QQFSNPANPE DATA SEQUENCE IHEKTTGPEI WEDTDGQVDV FISGVGTGGT LTGVTRYIKG TKGKTDLITV DATA SEQUENCE AVEPTDSPVI AQALAGEEIK PGPHKIQGIG AGFIPGNLDL KLIDKVVGIT DATA SEQUENCE NEEAISTARR LMEEEGILAG ISSGAAVAAA LKLQEDESFT NKNIVVILPS DATA SEQUENCE SGERYLSTAL FADLFTEKEL QQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.538 174.600 -0.104 0.000 1.055 1 S CA 0.000 58.161 58.200 -0.065 0.000 1.107 1 S CB 0.000 63.164 63.200 -0.060 0.000 0.593 2 K N 5.186 125.507 120.400 -0.131 0.000 2.950 2 K HA 0.487 4.808 4.320 0.000 0.000 0.199 2 K C -1.527 174.892 176.600 -0.303 0.000 1.144 2 K CA -0.211 55.932 56.287 -0.240 0.000 0.983 2 K CB 0.255 32.642 32.500 -0.188 0.000 1.187 2 K HN 0.656 nan 8.250 nan 0.000 0.595 3 I N 3.131 123.529 120.570 -0.285 0.000 2.404 3 I HA 0.319 4.489 4.170 0.000 0.000 0.293 3 I C -0.702 175.257 176.117 -0.263 0.000 0.992 3 I CA -1.082 60.104 61.300 -0.189 0.000 1.149 3 I CB 1.083 39.037 38.000 -0.076 0.000 1.315 3 I HN 0.311 nan 8.210 nan 0.000 0.446 4 Y N 4.531 124.841 120.300 0.018 0.000 2.313 4 Y HA 0.175 4.725 4.550 -0.000 0.000 0.332 4 Y C 1.365 177.281 175.900 0.027 0.000 1.071 4 Y CA -0.361 57.755 58.100 0.027 0.000 1.169 4 Y CB 0.885 39.373 38.460 0.046 0.000 1.192 4 Y HN 0.573 nan 8.280 nan 0.000 0.487 5 E N 1.302 121.592 120.200 0.150 0.000 2.110 5 E HA -0.160 4.190 4.350 0.000 0.000 0.193 5 E C -0.359 176.309 176.600 0.113 0.000 0.988 5 E CA 1.587 58.042 56.400 0.092 0.000 0.804 5 E CB 0.096 29.826 29.700 0.050 0.000 0.745 5 E HN 0.794 nan 8.360 nan 0.000 0.458 6 D N -2.444 118.050 120.400 0.158 0.000 2.615 6 D HA 0.053 4.693 4.640 0.000 0.000 0.267 6 D C 0.116 176.521 176.300 0.175 0.000 1.236 6 D CA -0.720 53.369 54.000 0.149 0.000 0.839 6 D CB 0.141 41.016 40.800 0.126 0.000 1.380 6 D HN -0.347 nan 8.370 nan 0.000 0.433 7 N N -0.357 118.444 118.700 0.169 0.000 2.205 7 N HA -0.178 4.562 4.740 0.000 0.000 0.186 7 N C 1.542 177.211 175.510 0.264 0.000 1.015 7 N CA 1.737 54.888 53.050 0.168 0.000 0.862 7 N CB -0.239 38.365 38.487 0.195 0.000 0.986 7 N HN 0.497 nan 8.380 nan 0.000 0.429 8 S N -0.573 115.334 115.700 0.345 0.000 2.474 8 S HA -0.036 4.434 4.470 0.000 0.000 0.235 8 S C 1.759 176.613 174.600 0.423 0.000 0.997 8 S CA 0.497 58.912 58.200 0.359 0.000 0.949 8 S CB -0.395 62.938 63.200 0.221 0.000 0.766 8 S HN 0.337 nan 8.310 nan 0.000 0.517 9 L N 1.926 123.353 121.223 0.341 0.000 2.599 9 L HA 0.116 4.456 4.340 0.000 0.000 0.230 9 L C 2.198 179.131 176.870 0.104 0.000 1.141 9 L CA 0.981 56.017 54.840 0.326 0.000 0.877 9 L CB -0.475 41.772 42.059 0.314 0.000 1.009 9 L HN 0.554 nan 8.230 nan 0.000 0.447 10 T N -2.576 111.898 114.554 -0.133 0.000 3.122 10 T HA 0.219 4.569 4.350 0.000 0.000 0.250 10 T C 0.782 175.410 174.700 -0.120 0.000 1.067 10 T CA -0.518 61.342 62.100 -0.401 0.000 0.966 10 T CB -0.761 67.762 68.868 -0.576 0.000 1.002 10 T HN 0.225 nan 8.240 nan 0.000 0.542 11 I N -0.111 120.464 120.570 0.009 0.000 2.892 11 I HA 0.566 4.736 4.170 0.000 0.000 0.287 11 I C 1.073 177.199 176.117 0.016 0.000 1.205 11 I CA 0.154 61.454 61.300 0.001 0.000 1.409 11 I CB -0.500 37.504 38.000 0.007 0.000 1.367 11 I HN 0.438 nan 8.210 nan 0.000 0.597 12 G N 2.935 111.720 108.800 -0.025 0.000 2.693 12 G HA2 -0.242 3.718 3.960 0.000 0.000 0.226 12 G HA3 -0.242 3.718 3.960 0.000 0.000 0.226 12 G C -0.027 174.880 174.900 0.011 0.000 1.354 12 G CA 0.032 45.092 45.100 -0.068 0.000 0.873 12 G HN 1.550 nan 8.290 nan 0.000 0.562 13 H N -1.174 117.911 119.070 0.025 0.000 2.839 13 H HA -0.189 4.367 4.556 0.000 0.000 0.298 13 H C 1.323 176.669 175.328 0.030 0.000 1.224 13 H CA 2.248 58.315 56.048 0.031 0.000 1.144 13 H CB -2.561 27.224 29.762 0.038 0.000 1.372 13 H HN 1.565 nan 8.280 nan 0.000 0.408 14 T N -0.041 114.564 114.554 0.086 0.000 2.918 14 T HA 0.419 4.769 4.350 0.000 0.000 0.302 14 T C -1.774 172.971 174.700 0.075 0.000 1.045 14 T CA -1.376 60.768 62.100 0.074 0.000 1.114 14 T CB 2.463 71.364 68.868 0.056 0.000 0.965 14 T HN 0.122 nan 8.240 nan 0.000 0.540 15 P HA 0.327 nan 4.420 nan 0.000 0.277 15 P C -1.098 176.236 177.300 0.055 0.000 1.240 15 P CA -0.798 62.339 63.100 0.061 0.000 0.798 15 P CB 0.793 32.526 31.700 0.055 0.000 0.979 16 L N 3.771 125.024 121.223 0.050 0.000 2.277 16 L HA 0.310 4.650 4.340 0.000 0.000 0.284 16 L C -0.671 176.221 176.870 0.036 0.000 1.028 16 L CA -0.531 54.337 54.840 0.046 0.000 0.835 16 L CB 0.921 43.007 42.059 0.044 0.000 1.215 16 L HN 0.084 nan 8.230 nan 0.000 0.425 17 V N 5.106 125.040 119.914 0.034 0.000 2.513 17 V HA 0.524 4.644 4.120 0.000 0.000 0.299 17 V C 0.177 176.284 176.094 0.022 0.000 1.035 17 V CA -0.874 61.442 62.300 0.027 0.000 0.889 17 V CB 1.745 33.584 31.823 0.027 0.000 0.988 17 V HN 0.713 nan 8.190 nan 0.000 0.440 18 R N 4.069 124.580 120.500 0.017 0.000 2.308 18 R HA 0.506 4.846 4.340 0.000 0.000 0.305 18 R C -1.027 175.279 176.300 0.011 0.000 1.053 18 R CA -0.536 55.572 56.100 0.014 0.000 0.957 18 R CB 0.549 30.856 30.300 0.011 0.000 1.022 18 R HN 0.703 nan 8.270 nan 0.000 0.461 19 L N 5.118 126.346 121.223 0.008 0.000 2.290 19 L HA 0.198 4.538 4.340 0.000 0.000 0.284 19 L C 0.743 177.615 176.870 0.003 0.000 1.078 19 L CA -0.484 54.358 54.840 0.004 0.000 0.815 19 L CB 1.276 43.334 42.059 -0.002 0.000 1.162 19 L HN 0.773 nan 8.230 nan 0.000 0.435 20 N N 1.946 120.648 118.700 0.003 0.000 2.388 20 N HA 0.060 4.800 4.740 0.000 0.000 0.176 20 N C 1.304 176.814 175.510 0.001 0.000 1.062 20 N CA 0.454 53.506 53.050 0.003 0.000 0.895 20 N CB 0.580 39.070 38.487 0.004 0.000 1.018 20 N HN 0.558 nan 8.380 nan 0.000 0.456 21 R N 0.226 120.725 120.500 -0.001 0.000 2.225 21 R HA 0.339 4.679 4.340 0.000 0.000 0.194 21 R C 0.366 176.661 176.300 -0.007 0.000 0.957 21 R CA 0.127 56.225 56.100 -0.003 0.000 1.042 21 R CB 0.919 31.217 30.300 -0.003 0.000 1.004 21 R HN 0.078 nan 8.270 nan 0.000 0.509 22 I N 1.375 121.939 120.570 -0.009 0.000 2.315 22 I HA 0.275 4.445 4.170 0.000 0.000 0.291 22 I C 0.706 176.815 176.117 -0.014 0.000 1.006 22 I CA -0.055 61.236 61.300 -0.015 0.000 1.265 22 I CB 1.359 39.347 38.000 -0.020 0.000 1.387 22 I HN 0.269 nan 8.210 nan 0.000 0.475 23 G N 5.675 114.466 108.800 -0.015 0.000 2.760 23 G HA2 -0.278 3.682 3.960 0.000 0.000 0.246 23 G HA3 -0.278 3.682 3.960 0.000 0.000 0.246 23 G C 0.263 175.161 174.900 -0.003 0.000 1.359 23 G CA 0.013 45.106 45.100 -0.011 0.000 0.861 23 G HN 0.901 nan 8.290 nan 0.000 0.541 24 N N 0.911 119.612 118.700 0.003 0.000 2.501 24 N HA 0.359 5.099 4.740 0.000 0.000 0.195 24 N C 1.700 177.215 175.510 0.008 0.000 1.213 24 N CA 1.369 54.423 53.050 0.007 0.000 0.864 24 N CB 0.067 38.562 38.487 0.014 0.000 0.999 24 N HN 2.474 nan 8.380 nan 0.000 0.454 25 G N 0.177 108.981 108.800 0.006 0.000 2.175 25 G HA2 -0.318 3.642 3.960 0.000 0.000 0.244 25 G HA3 -0.318 3.642 3.960 0.000 0.000 0.244 25 G C 0.897 175.803 174.900 0.010 0.000 0.982 25 G CA 0.184 45.288 45.100 0.007 0.000 0.641 25 G HN 0.486 nan 8.290 nan 0.000 0.527 26 R N -0.449 120.059 120.500 0.014 0.000 2.432 26 R HA 0.399 4.739 4.340 0.000 0.000 0.260 26 R C 0.604 176.917 176.300 0.021 0.000 0.935 26 R CA -0.209 55.902 56.100 0.019 0.000 1.080 26 R CB 0.430 30.747 30.300 0.027 0.000 1.155 26 R HN 0.436 nan 8.270 nan 0.000 0.531 27 I N 2.429 123.006 120.570 0.013 0.000 2.337 27 I HA 0.158 4.328 4.170 0.000 0.000 0.291 27 I C -0.304 175.821 176.117 0.013 0.000 1.046 27 I CA -0.250 61.056 61.300 0.009 0.000 1.324 27 I CB 0.958 38.955 38.000 -0.005 0.000 1.409 27 I HN -0.112 nan 8.210 nan 0.000 0.494 28 L N 6.935 128.171 121.223 0.022 0.000 2.298 28 L HA 0.616 4.956 4.340 0.000 0.000 0.284 28 L C 0.219 177.110 176.870 0.034 0.000 1.013 28 L CA -0.584 54.273 54.840 0.029 0.000 0.824 28 L CB 1.460 43.540 42.059 0.036 0.000 1.221 28 L HN 0.613 nan 8.230 nan 0.000 0.418 29 A N 3.756 126.593 122.820 0.028 0.000 2.289 29 A HA 0.405 4.725 4.320 0.000 0.000 0.298 29 A C -0.227 177.384 177.584 0.044 0.000 1.208 29 A CA -0.501 51.553 52.037 0.028 0.000 0.845 29 A CB 0.591 19.601 19.000 0.016 0.000 1.125 29 A HN 0.709 nan 8.150 nan 0.000 0.517 30 K N 2.952 123.386 120.400 0.057 0.000 2.264 30 K HA 0.432 4.752 4.320 0.000 0.000 0.277 30 K C -0.958 175.678 176.600 0.060 0.000 1.067 30 K CA -0.370 55.958 56.287 0.069 0.000 0.900 30 K CB 0.687 33.245 32.500 0.098 0.000 1.124 30 K HN 0.447 nan 8.250 nan 0.000 0.469 31 V N 5.539 125.488 119.914 0.058 0.000 2.313 31 V HA 0.037 4.157 4.120 0.000 0.000 0.252 31 V C 0.862 176.996 176.094 0.067 0.000 1.112 31 V CA -0.132 62.203 62.300 0.059 0.000 0.984 31 V CB 0.542 32.400 31.823 0.058 0.000 1.157 31 V HN 0.807 nan 8.190 nan 0.000 0.493 32 E N 2.189 122.429 120.200 0.068 0.000 2.511 32 E HA -0.069 4.282 4.350 0.000 0.000 0.196 32 E C 2.002 178.647 176.600 0.075 0.000 1.066 32 E CA 0.884 57.324 56.400 0.067 0.000 0.871 32 E CB 0.242 29.983 29.700 0.069 0.000 0.863 32 E HN 0.855 nan 8.360 nan 0.000 0.520 33 S N 0.232 115.994 115.700 0.104 0.000 2.562 33 S HA 0.069 4.539 4.470 0.000 0.000 0.221 33 S C 1.309 176.027 174.600 0.198 0.000 0.975 33 S CA -0.073 58.225 58.200 0.163 0.000 0.918 33 S CB 0.079 63.385 63.200 0.177 0.000 0.772 33 S HN -0.009 nan 8.310 nan 0.000 0.531 34 R N 2.749 123.321 120.500 0.121 0.000 4.609 34 R HA 0.394 4.734 4.340 0.000 0.000 0.235 34 R C -0.546 175.759 176.300 0.007 0.000 1.836 34 R CA 0.007 56.169 56.100 0.102 0.000 1.564 34 R CB -1.153 29.196 30.300 0.082 0.000 1.382 34 R HN 0.399 nan 8.270 nan 0.000 0.776 35 N N -0.452 118.194 118.700 -0.089 0.000 2.469 35 N HA 0.308 5.048 4.740 0.000 0.000 0.286 35 N C -1.942 173.239 175.510 -0.547 0.000 1.275 35 N CA -1.994 50.922 53.050 -0.223 0.000 0.790 35 N CB 2.185 40.575 38.487 -0.162 0.000 1.446 35 N HN -0.195 nan 8.380 nan 0.000 0.501 36 P HA -0.131 nan 4.420 nan 0.000 0.216 36 P C 0.773 177.344 177.300 -1.215 0.000 1.154 36 P CA 1.833 64.446 63.100 -0.811 0.000 0.865 36 P CB 0.189 31.437 31.700 -0.753 0.000 0.789 37 S N -2.629 112.437 115.700 -1.056 0.000 2.575 37 S HA 0.220 4.690 4.470 0.000 0.000 0.237 37 S C 0.196 174.525 174.600 -0.451 0.000 0.975 37 S CA -0.633 57.110 58.200 -0.761 0.000 0.960 37 S CB -1.307 61.651 63.200 -0.402 0.000 0.822 37 S HN 0.109 nan 8.310 nan 0.000 0.472 38 F N 1.222 121.105 119.950 -0.113 0.000 3.058 38 F HA -0.203 4.324 4.527 -0.000 0.000 0.295 38 F C 0.494 176.292 175.800 -0.004 0.000 0.875 38 F CA 0.526 58.499 58.000 -0.045 0.000 1.150 38 F CB -2.428 36.553 39.000 -0.031 0.000 1.175 38 F HN 0.623 nan 8.300 nan 0.000 0.599 39 S N -2.245 113.479 115.700 0.040 0.000 2.587 39 S HA 0.572 5.042 4.470 0.000 0.000 0.269 39 S C 0.031 174.654 174.600 0.038 0.000 1.154 39 S CA -0.382 57.859 58.200 0.070 0.000 0.824 39 S CB 1.394 64.643 63.200 0.081 0.000 1.118 39 S HN 0.454 nan 8.310 nan 0.000 0.462 40 V N 1.930 121.881 119.914 0.062 0.000 2.469 40 V HA 0.003 4.123 4.120 0.000 0.000 0.251 40 V C 2.629 178.766 176.094 0.072 0.000 1.064 40 V CA 2.856 65.202 62.300 0.077 0.000 1.066 40 V CB -1.189 30.687 31.823 0.088 0.000 0.667 40 V HN 1.152 nan 8.190 nan 0.000 0.461 41 A N -1.284 121.564 122.820 0.047 0.000 2.125 41 A HA -0.228 4.092 4.320 0.000 0.000 0.219 41 A C 2.264 179.844 177.584 -0.007 0.000 1.156 41 A CA 1.796 53.846 52.037 0.021 0.000 0.671 41 A CB -1.171 17.836 19.000 0.012 0.000 0.794 41 A HN 0.713 nan 8.150 nan 0.000 0.459 42 C N -0.801 118.498 119.300 -0.003 0.000 2.411 42 C HA -0.117 4.343 4.460 0.000 0.000 0.279 42 C C 2.766 177.722 174.990 -0.056 0.000 1.288 42 C CA 1.036 60.067 59.018 0.022 0.000 1.764 42 C CB -1.325 26.385 27.740 -0.049 0.000 1.974 42 C HN 0.638 nan 8.230 nan 0.000 0.498 43 R N 1.198 121.639 120.500 -0.098 0.000 2.081 43 R HA -0.114 4.226 4.340 0.000 0.000 0.235 43 R C 2.054 178.181 176.300 -0.288 0.000 1.131 43 R CA 1.903 57.885 56.100 -0.197 0.000 0.960 43 R CB -0.445 29.722 30.300 -0.223 0.000 0.856 43 R HN 0.756 nan 8.270 nan 0.000 0.436 44 I N -3.240 117.193 120.570 -0.229 0.000 2.852 44 I HA 0.184 4.354 4.170 0.000 0.000 0.264 44 I C 2.081 178.051 176.117 -0.246 0.000 1.179 44 I CA 1.136 62.295 61.300 -0.235 0.000 1.480 44 I CB -0.398 37.511 38.000 -0.152 0.000 1.111 44 I HN -0.031 nan 8.210 nan 0.000 0.441 45 G N 1.253 109.926 108.800 -0.211 0.000 2.418 45 G HA2 -0.178 3.782 3.960 0.000 0.000 0.217 45 G HA3 -0.178 3.782 3.960 0.000 0.000 0.217 45 G C 1.755 176.420 174.900 -0.391 0.000 1.158 45 G CA 0.951 45.913 45.100 -0.230 0.000 0.771 45 G HN 0.567 nan 8.290 nan 0.000 0.545 46 A N 1.162 123.668 122.820 -0.524 0.000 1.841 46 A HA -0.076 4.244 4.320 0.000 0.000 0.214 46 A C 2.193 178.986 177.584 -1.318 0.000 1.195 46 A CA 2.027 53.480 52.037 -0.973 0.000 0.611 46 A CB -0.664 17.721 19.000 -1.024 0.000 0.835 46 A HN 0.406 nan 8.150 nan 0.000 0.443 47 N N -0.695 117.452 118.700 -0.922 0.000 2.223 47 N HA -0.074 4.666 4.740 0.000 0.000 0.185 47 N C 1.749 177.115 175.510 -0.240 0.000 1.016 47 N CA 1.677 54.422 53.050 -0.508 0.000 0.863 47 N CB -0.305 38.024 38.487 -0.263 0.000 0.983 47 N HN 0.515 nan 8.380 nan 0.000 0.429 48 M N -0.690 118.763 119.600 -0.245 0.000 2.254 48 M HA -0.049 4.431 4.480 0.000 0.000 0.265 48 M C 1.766 177.991 176.300 -0.126 0.000 1.066 48 M CA 1.004 56.218 55.300 -0.143 0.000 1.123 48 M CB -0.130 32.389 32.600 -0.136 0.000 1.388 48 M HN 0.184 nan 8.290 nan 0.000 0.425 49 I N -0.933 119.520 120.570 -0.195 0.000 2.233 49 I HA -0.249 3.921 4.170 0.000 0.000 0.243 49 I C 2.164 178.304 176.117 0.039 0.000 1.093 49 I CA 0.997 62.215 61.300 -0.136 0.000 1.380 49 I CB -0.307 37.586 38.000 -0.179 0.000 1.067 49 I HN 0.386 nan 8.210 nan 0.000 0.413 50 W N 1.339 122.612 121.300 -0.045 0.000 2.338 50 W HA -0.252 4.408 4.660 -0.000 0.000 0.304 50 W C 2.320 178.824 176.519 -0.024 0.000 1.212 50 W CA 1.504 58.836 57.345 -0.022 0.000 1.264 50 W CB -1.420 28.029 29.460 -0.019 0.000 1.142 50 W HN 0.294 nan 8.180 nan 0.000 0.512 51 D N -0.436 120.083 120.400 0.199 0.000 2.097 51 D HA -0.141 4.499 4.640 0.000 0.000 0.195 51 D C 2.241 178.575 176.300 0.055 0.000 0.989 51 D CA 2.294 56.355 54.000 0.102 0.000 0.827 51 D CB -0.354 40.479 40.800 0.056 0.000 0.966 51 D HN -0.078 nan 8.370 nan 0.000 0.456 52 A N 0.187 123.020 122.820 0.022 0.000 1.940 52 A HA -0.209 4.111 4.320 0.000 0.000 0.219 52 A C 2.084 179.672 177.584 0.005 0.000 1.176 52 A CA 1.698 53.728 52.037 -0.010 0.000 0.631 52 A CB -0.637 18.324 19.000 -0.065 0.000 0.814 52 A HN 0.367 nan 8.150 nan 0.000 0.446 53 E N -0.185 120.038 120.200 0.039 0.000 2.047 53 E HA -0.169 4.182 4.350 0.000 0.000 0.191 53 E C 2.023 178.655 176.600 0.053 0.000 0.987 53 E CA 1.344 57.782 56.400 0.062 0.000 0.799 53 E CB -0.156 29.617 29.700 0.121 0.000 0.752 53 E HN 0.605 nan 8.360 nan 0.000 0.449 54 K N 0.572 121.006 120.400 0.058 0.000 2.147 54 K HA -0.080 4.240 4.320 0.000 0.000 0.205 54 K C 1.942 178.559 176.600 0.028 0.000 1.049 54 K CA 0.836 57.146 56.287 0.039 0.000 0.936 54 K CB -0.038 32.487 32.500 0.042 0.000 0.722 54 K HN -0.032 nan 8.250 nan 0.000 0.446 55 R N -0.083 120.433 120.500 0.027 0.000 2.313 55 R HA 0.024 4.364 4.340 0.000 0.000 0.199 55 R C 0.854 177.163 176.300 0.015 0.000 0.958 55 R CA 0.490 56.600 56.100 0.018 0.000 1.047 55 R CB 0.213 30.522 30.300 0.015 0.000 0.955 55 R HN 0.387 nan 8.270 nan 0.000 0.481 56 G N 1.047 109.858 108.800 0.018 0.000 2.187 56 G HA2 -0.312 3.648 3.960 0.000 0.000 0.261 56 G HA3 -0.312 3.648 3.960 0.000 0.000 0.261 56 G C 0.788 175.694 174.900 0.011 0.000 1.000 56 G CA 0.670 45.781 45.100 0.017 0.000 0.718 56 G HN 0.366 nan 8.290 nan 0.000 0.519 57 V N -3.006 116.909 119.914 0.002 0.000 3.506 57 V HA 0.660 4.780 4.120 0.000 0.000 0.263 57 V C 0.927 177.008 176.094 -0.022 0.000 1.203 57 V CA 0.988 63.284 62.300 -0.007 0.000 1.133 57 V CB 0.419 32.237 31.823 -0.008 0.000 0.802 57 V HN 0.635 nan 8.190 nan 0.000 0.459 58 L N 1.695 122.898 121.223 -0.033 0.000 2.305 58 L HA 0.755 5.095 4.340 0.000 0.000 0.284 58 L C -0.456 176.419 176.870 0.008 0.000 1.013 58 L CA -0.219 54.573 54.840 -0.081 0.000 0.819 58 L CB 1.034 42.968 42.059 -0.209 0.000 1.227 58 L HN 0.244 nan 8.230 nan 0.000 0.417 59 K N 4.301 124.737 120.400 0.060 0.000 2.555 59 K HA 0.598 4.918 4.320 0.000 0.000 0.279 59 K C -2.700 174.015 176.600 0.192 0.000 0.986 59 K CA -1.813 54.559 56.287 0.143 0.000 0.880 59 K CB 2.203 34.747 32.500 0.075 0.000 1.474 59 K HN 0.279 nan 8.250 nan 0.000 0.433 60 P HA 0.038 nan 4.420 nan 0.000 0.262 60 P C 0.216 177.566 177.300 0.084 0.000 1.182 60 P CA 1.010 64.192 63.100 0.138 0.000 0.761 60 P CB 0.613 32.346 31.700 0.054 0.000 0.795 61 G N 1.365 110.212 108.800 0.078 0.000 2.391 61 G HA2 -0.180 3.780 3.960 0.000 0.000 0.204 61 G HA3 -0.180 3.780 3.960 0.000 0.000 0.204 61 G C -0.105 174.802 174.900 0.012 0.000 1.012 61 G CA -0.331 44.787 45.100 0.029 0.000 0.651 61 G HN 0.508 nan 8.290 nan 0.000 0.494 62 V N 2.624 122.558 119.914 0.034 0.000 2.488 62 V HA 0.461 4.581 4.120 0.000 0.000 0.277 62 V C 0.355 176.467 176.094 0.030 0.000 1.046 62 V CA -0.161 62.142 62.300 0.003 0.000 0.986 62 V CB 1.377 33.197 31.823 -0.006 0.000 0.989 62 V HN 0.394 nan 8.190 nan 0.000 0.475 63 E N 4.289 124.504 120.200 0.025 0.000 2.231 63 E HA 0.532 4.882 4.350 0.000 0.000 0.277 63 E C -0.967 175.722 176.600 0.148 0.000 0.999 63 E CA -0.668 55.796 56.400 0.106 0.000 0.827 63 E CB 2.027 31.819 29.700 0.153 0.000 1.101 63 E HN 0.506 nan 8.360 nan 0.000 0.393 64 L N 2.301 123.581 121.223 0.095 0.000 2.325 64 L HA 0.491 4.831 4.340 0.000 0.000 0.279 64 L C -0.346 176.559 176.870 0.058 0.000 1.054 64 L CA -0.760 54.109 54.840 0.048 0.000 0.804 64 L CB 1.406 43.449 42.059 -0.027 0.000 1.200 64 L HN 0.229 nan 8.230 nan 0.000 0.436 65 V N 2.617 122.543 119.914 0.020 0.000 2.709 65 V HA 0.679 4.799 4.120 0.000 0.000 0.308 65 V C -1.305 174.774 176.094 -0.024 0.000 1.062 65 V CA -0.115 62.163 62.300 -0.037 0.000 0.901 65 V CB 2.216 33.944 31.823 -0.158 0.000 1.003 65 V HN 0.884 nan 8.190 nan 0.000 0.425 66 E N 7.334 127.524 120.200 -0.016 0.000 2.354 66 E HA 0.603 4.953 4.350 0.000 0.000 0.283 66 E C -3.098 173.521 176.600 0.032 0.000 0.938 66 E CA -1.562 54.843 56.400 0.008 0.000 0.777 66 E CB 3.297 32.995 29.700 -0.003 0.000 1.222 66 E HN 0.509 nan 8.360 nan 0.000 0.423 67 P HA 0.273 nan 4.420 nan 0.000 0.286 67 P C -0.845 176.549 177.300 0.158 0.000 1.269 67 P CA -0.319 62.858 63.100 0.129 0.000 0.787 67 P CB 1.582 33.398 31.700 0.192 0.000 0.920 68 T N 1.037 115.667 114.554 0.127 0.000 2.802 68 T HA 0.245 4.595 4.350 0.000 0.000 0.311 68 T C 0.727 175.489 174.700 0.103 0.000 1.405 68 T CA -0.485 61.679 62.100 0.106 0.000 1.016 68 T CB 0.965 69.858 68.868 0.043 0.000 1.352 68 T HN 0.395 nan 8.240 nan 0.000 0.498 69 N N 0.616 119.373 118.700 0.095 0.000 2.392 69 N HA 0.362 5.102 4.740 0.000 0.000 0.177 69 N C 1.278 176.819 175.510 0.052 0.000 1.066 69 N CA 1.838 54.939 53.050 0.085 0.000 0.895 69 N CB 0.270 38.818 38.487 0.102 0.000 0.988 69 N HN 0.969 nan 8.380 nan 0.000 0.457 70 G N -0.078 108.745 108.800 0.038 0.000 4.025 70 G HA2 -0.232 3.728 3.960 0.000 0.000 0.195 70 G HA3 -0.232 3.728 3.960 0.000 0.000 0.195 70 G C 0.799 175.709 174.900 0.017 0.000 1.546 70 G CA 0.114 45.225 45.100 0.018 0.000 1.007 70 G HN 0.206 nan 8.290 nan 0.000 0.388 71 N N 1.161 119.876 118.700 0.025 0.000 2.166 71 N HA -0.052 4.688 4.740 0.000 0.000 0.186 71 N C 2.102 177.625 175.510 0.022 0.000 1.019 71 N CA 1.950 55.018 53.050 0.031 0.000 0.856 71 N CB -0.490 38.027 38.487 0.049 0.000 0.993 71 N HN 0.478 nan 8.380 nan 0.000 0.426 72 T N -0.079 114.477 114.554 0.003 0.000 2.904 72 T HA -0.022 4.328 4.350 0.000 0.000 0.267 72 T C 1.903 176.598 174.700 -0.009 0.000 1.059 72 T CA 1.203 63.292 62.100 -0.020 0.000 1.137 72 T CB -0.487 68.345 68.868 -0.060 0.000 0.879 72 T HN 0.368 nan 8.240 nan 0.000 0.467 73 G N 1.445 110.248 108.800 0.005 0.000 2.421 73 G HA2 -0.123 3.837 3.960 0.000 0.000 0.216 73 G HA3 -0.123 3.837 3.960 0.000 0.000 0.216 73 G C 1.489 176.406 174.900 0.028 0.000 1.171 73 G CA 0.427 45.533 45.100 0.011 0.000 0.775 73 G HN 0.489 nan 8.290 nan 0.000 0.543 74 I N 1.353 121.949 120.570 0.043 0.000 2.394 74 I HA -0.118 4.052 4.170 0.000 0.000 0.251 74 I C 3.202 179.402 176.117 0.137 0.000 1.136 74 I CA 0.809 62.154 61.300 0.075 0.000 1.425 74 I CB -0.082 37.956 38.000 0.064 0.000 1.079 74 I HN 0.242 nan 8.210 nan 0.000 0.425 75 A N 0.783 123.671 122.820 0.114 0.000 1.898 75 A HA -0.100 4.220 4.320 0.000 0.000 0.216 75 A C 2.270 179.866 177.584 0.020 0.000 1.181 75 A CA 1.226 53.376 52.037 0.190 0.000 0.620 75 A CB -0.664 18.386 19.000 0.083 0.000 0.819 75 A HN 0.366 nan 8.150 nan 0.000 0.442 76 L N -0.901 120.295 121.223 -0.045 0.000 2.156 76 L HA -0.115 4.225 4.340 0.000 0.000 0.208 76 L C 3.048 179.863 176.870 -0.090 0.000 1.095 76 L CA 0.808 55.580 54.840 -0.114 0.000 0.770 76 L CB -0.461 41.551 42.059 -0.078 0.000 0.914 76 L HN 0.434 nan 8.230 nan 0.000 0.439 77 A N 0.284 123.100 122.820 -0.007 0.000 1.902 77 A HA -0.266 4.054 4.320 0.000 0.000 0.217 77 A C 2.185 179.793 177.584 0.040 0.000 1.181 77 A CA 1.836 53.890 52.037 0.029 0.000 0.623 77 A CB -0.861 18.175 19.000 0.060 0.000 0.818 77 A HN 0.596 nan 8.150 nan 0.000 0.443 78 Y N -0.617 119.681 120.300 -0.003 0.000 2.263 78 Y HA -0.017 4.533 4.550 -0.000 0.000 0.292 78 Y C 1.867 177.773 175.900 0.009 0.000 1.130 78 Y CA 1.248 59.346 58.100 -0.004 0.000 1.179 78 Y CB -0.769 37.673 38.460 -0.029 0.000 0.998 78 Y HN -0.013 nan 8.280 nan 0.000 0.532 79 V N 1.435 120.843 119.914 -0.843 0.000 2.358 79 V HA -0.231 3.889 4.120 0.000 0.000 0.246 79 V C 2.900 178.904 176.094 -0.151 0.000 1.047 79 V CA 1.704 63.646 62.300 -0.597 0.000 1.035 79 V CB -1.458 30.003 31.823 -0.603 0.000 0.658 79 V HN 0.629 nan 8.190 nan 0.000 0.452 80 A N 0.305 123.087 122.820 -0.063 0.000 1.883 80 A HA -0.168 4.152 4.320 0.000 0.000 0.217 80 A C 2.459 180.073 177.584 0.049 0.000 1.186 80 A CA 2.302 54.403 52.037 0.108 0.000 0.624 80 A CB -0.948 18.112 19.000 0.100 0.000 0.822 80 A HN 0.571 nan 8.150 nan 0.000 0.444 81 A N -0.219 122.615 122.820 0.022 0.000 1.908 81 A HA 0.097 4.417 4.320 0.000 0.000 0.218 81 A C 2.484 180.071 177.584 0.004 0.000 1.181 81 A CA 2.331 54.382 52.037 0.022 0.000 0.627 81 A CB -1.029 18.000 19.000 0.050 0.000 0.818 81 A HN 1.169 nan 8.150 nan 0.000 0.445 82 A N -0.858 121.968 122.820 0.011 0.000 2.015 82 A HA -0.036 4.284 4.320 0.000 0.000 0.219 82 A C 2.013 179.586 177.584 -0.019 0.000 1.163 82 A CA 1.345 53.394 52.037 0.019 0.000 0.646 82 A CB -0.214 18.819 19.000 0.056 0.000 0.806 82 A HN 0.529 nan 8.150 nan 0.000 0.448 83 R N -1.565 118.898 120.500 -0.061 0.000 2.543 83 R HA 0.324 4.664 4.340 0.000 0.000 0.323 83 R C 0.718 176.735 176.300 -0.472 0.000 1.002 83 R CA 0.394 56.389 56.100 -0.174 0.000 1.106 83 R CB 0.355 30.633 30.300 -0.036 0.000 1.280 83 R HN 0.524 nan 8.270 nan 0.000 0.549 84 G N 1.243 109.856 108.800 -0.312 0.000 2.298 84 G HA2 -0.313 3.647 3.960 0.000 0.000 0.287 84 G HA3 -0.313 3.647 3.960 0.000 0.000 0.287 84 G C -0.523 174.141 174.900 -0.393 0.000 1.075 84 G CA 0.078 44.990 45.100 -0.314 0.000 0.960 84 G HN 0.346 nan 8.290 nan 0.000 0.502 85 Y N -0.769 119.532 120.300 0.002 0.000 2.509 85 Y HA 0.638 5.188 4.550 0.000 0.000 0.341 85 Y C 0.708 176.613 175.900 0.008 0.000 1.038 85 Y CA -1.295 56.807 58.100 0.004 0.000 1.089 85 Y CB 1.402 39.861 38.460 -0.002 0.000 1.241 85 Y HN -0.085 nan 8.280 nan 0.000 0.468 86 K N 2.288 122.807 120.400 0.199 0.000 2.143 86 K HA 0.524 4.844 4.320 0.000 0.000 0.272 86 K C -1.345 175.325 176.600 0.118 0.000 1.001 86 K CA -0.675 55.687 56.287 0.124 0.000 0.915 86 K CB 1.874 34.435 32.500 0.102 0.000 1.047 86 K HN 0.552 nan 8.250 nan 0.000 0.458 87 L N 0.606 121.882 121.223 0.090 0.000 2.455 87 L HA 0.450 4.790 4.340 0.000 0.000 0.264 87 L C -1.152 175.751 176.870 0.055 0.000 0.968 87 L CA -0.012 54.868 54.840 0.068 0.000 0.827 87 L CB 2.473 44.561 42.059 0.048 0.000 1.317 87 L HN 0.534 nan 8.230 nan 0.000 0.407 88 T N 5.342 119.920 114.554 0.040 0.000 2.861 88 T HA 0.738 5.088 4.350 0.000 0.000 0.287 88 T C -0.808 173.888 174.700 -0.006 0.000 1.003 88 T CA -0.344 61.764 62.100 0.014 0.000 0.977 88 T CB 1.319 70.183 68.868 -0.006 0.000 0.996 88 T HN 0.486 nan 8.240 nan 0.000 0.448 89 L N 1.747 122.969 121.223 -0.002 0.000 2.362 89 L HA 0.725 5.066 4.340 0.000 0.000 0.271 89 L C 0.234 177.103 176.870 -0.002 0.000 1.002 89 L CA -0.814 54.026 54.840 0.000 0.000 0.818 89 L CB 2.251 44.316 42.059 0.011 0.000 1.298 89 L HN 0.534 nan 8.230 nan 0.000 0.420 90 T N 3.828 118.384 114.554 0.004 0.000 2.786 90 T HA 0.690 5.040 4.350 0.000 0.000 0.283 90 T C -0.866 173.850 174.700 0.028 0.000 0.992 90 T CA -0.365 61.739 62.100 0.006 0.000 0.954 90 T CB 0.567 69.432 68.868 -0.005 0.000 0.934 90 T HN 0.601 nan 8.240 nan 0.000 0.440 91 M N 6.134 125.748 119.600 0.024 0.000 2.433 91 M HA 0.560 5.040 4.480 0.000 0.000 0.290 91 M C -2.835 173.481 176.300 0.026 0.000 1.173 91 M CA -2.090 53.230 55.300 0.034 0.000 0.905 91 M CB 2.576 35.193 32.600 0.028 0.000 1.692 91 M HN 0.300 nan 8.290 nan 0.000 0.462 92 P HA 0.085 nan 4.420 nan 0.000 0.271 92 P C -0.530 176.778 177.300 0.013 0.000 1.216 92 P CA 0.053 63.165 63.100 0.019 0.000 0.776 92 P CB 0.332 32.045 31.700 0.021 0.000 0.881 93 E N 0.292 120.497 120.200 0.007 0.000 2.510 93 E HA -0.124 4.226 4.350 0.000 0.000 0.202 93 E C 0.534 177.138 176.600 0.005 0.000 1.072 93 E CA 1.015 57.418 56.400 0.006 0.000 0.883 93 E CB -0.766 28.937 29.700 0.004 0.000 0.818 93 E HN 0.278 nan 8.360 nan 0.000 0.548 94 T N 0.817 115.373 114.554 0.003 0.000 2.978 94 T HA 0.036 4.386 4.350 0.000 0.000 0.262 94 T C 0.789 175.494 174.700 0.008 0.000 1.063 94 T CA 0.332 62.431 62.100 -0.001 0.000 1.140 94 T CB 0.034 68.891 68.868 -0.018 0.000 0.886 94 T HN 0.128 nan 8.240 nan 0.000 0.470 95 M N 2.436 122.044 119.600 0.012 0.000 2.245 95 M HA 0.197 4.678 4.480 0.000 0.000 0.330 95 M C 1.011 177.317 176.300 0.011 0.000 1.098 95 M CA -0.446 54.865 55.300 0.019 0.000 1.172 95 M CB -0.363 32.248 32.600 0.018 0.000 1.467 95 M HN 0.226 nan 8.290 nan 0.000 0.454 96 S N 1.988 117.690 115.700 0.002 0.000 2.558 96 S HA 0.067 4.537 4.470 0.000 0.000 0.291 96 S C 1.324 175.910 174.600 -0.023 0.000 1.306 96 S CA -0.456 57.738 58.200 -0.010 0.000 1.056 96 S CB -0.094 63.071 63.200 -0.059 0.000 0.836 96 S HN 0.686 nan 8.310 nan 0.000 0.504 97 I N -0.291 120.277 120.570 -0.004 0.000 2.567 97 I HA -0.141 4.030 4.170 0.000 0.000 0.257 97 I C 2.032 178.138 176.117 -0.018 0.000 1.184 97 I CA 1.114 62.411 61.300 -0.005 0.000 1.451 97 I CB -0.689 37.315 38.000 0.007 0.000 1.089 97 I HN 0.691 nan 8.210 nan 0.000 0.441 98 E N 2.436 122.614 120.200 -0.036 0.000 2.204 98 E HA -0.210 4.140 4.350 0.000 0.000 0.194 98 E C 2.042 178.611 176.600 -0.051 0.000 0.989 98 E CA 1.016 57.388 56.400 -0.046 0.000 0.824 98 E CB -0.530 29.132 29.700 -0.064 0.000 0.756 98 E HN 0.633 nan 8.360 nan 0.000 0.477 99 R N 0.720 121.180 120.500 -0.067 0.000 2.092 99 R HA 0.026 4.366 4.340 0.000 0.000 0.231 99 R C 2.647 178.938 176.300 -0.016 0.000 1.119 99 R CA 1.280 57.352 56.100 -0.048 0.000 0.970 99 R CB -0.160 30.108 30.300 -0.053 0.000 0.864 99 R HN 0.124 nan 8.270 nan 0.000 0.440 100 R N 0.768 121.260 120.500 -0.013 0.000 2.070 100 R HA -0.094 4.246 4.340 0.000 0.000 0.233 100 R C 2.177 178.478 176.300 0.002 0.000 1.137 100 R CA 1.512 57.611 56.100 -0.001 0.000 0.945 100 R CB -0.195 30.105 30.300 -0.000 0.000 0.845 100 R HN 0.141 nan 8.270 nan 0.000 0.430 101 K N 0.350 120.749 120.400 -0.001 0.000 2.074 101 K HA -0.164 4.156 4.320 0.000 0.000 0.209 101 K C 1.980 178.585 176.600 0.008 0.000 1.048 101 K CA 1.155 57.443 56.287 0.002 0.000 0.926 101 K CB -0.199 32.298 32.500 -0.004 0.000 0.713 101 K HN 0.002 nan 8.250 nan 0.000 0.444 102 L N 0.986 122.214 121.223 0.008 0.000 2.141 102 L HA -0.100 4.240 4.340 0.000 0.000 0.209 102 L C 1.980 178.869 176.870 0.032 0.000 1.094 102 L CA 1.440 56.294 54.840 0.023 0.000 0.763 102 L CB -0.505 41.569 42.059 0.024 0.000 0.908 102 L HN 0.181 nan 8.230 nan 0.000 0.437 103 L N -1.251 119.988 121.223 0.026 0.000 2.156 103 L HA -0.193 4.147 4.340 0.000 0.000 0.208 103 L C 2.482 179.370 176.870 0.030 0.000 1.095 103 L CA 0.763 55.621 54.840 0.031 0.000 0.770 103 L CB -0.378 41.696 42.059 0.024 0.000 0.914 103 L HN 0.182 nan 8.230 nan 0.000 0.439 104 K N 0.840 121.254 120.400 0.024 0.000 2.025 104 K HA -0.077 4.243 4.320 0.000 0.000 0.207 104 K C 2.088 178.703 176.600 0.026 0.000 1.049 104 K CA 1.479 57.779 56.287 0.022 0.000 0.933 104 K CB -0.358 32.152 32.500 0.016 0.000 0.714 104 K HN 0.155 nan 8.250 nan 0.000 0.438 105 A N 0.426 123.262 122.820 0.026 0.000 1.986 105 A HA -0.112 4.208 4.320 0.000 0.000 0.220 105 A C 1.944 179.552 177.584 0.039 0.000 1.171 105 A CA 1.593 53.648 52.037 0.030 0.000 0.640 105 A CB -0.615 18.402 19.000 0.030 0.000 0.811 105 A HN 0.344 nan 8.150 nan 0.000 0.451 106 L N -1.384 119.867 121.223 0.047 0.000 2.592 106 L HA 0.248 4.588 4.340 0.000 0.000 0.227 106 L C 1.446 178.346 176.870 0.049 0.000 1.127 106 L CA 0.455 55.330 54.840 0.058 0.000 0.884 106 L CB -0.022 42.084 42.059 0.078 0.000 1.065 106 L HN 0.563 nan 8.230 nan 0.000 0.457 107 G N 0.387 109.211 108.800 0.040 0.000 2.149 107 G HA2 -0.193 3.767 3.960 0.000 0.000 0.235 107 G HA3 -0.193 3.767 3.960 0.000 0.000 0.235 107 G C 0.150 175.073 174.900 0.038 0.000 1.018 107 G CA 0.073 45.195 45.100 0.036 0.000 0.728 107 G HN 0.477 nan 8.290 nan 0.000 0.508 108 A N -0.350 122.493 122.820 0.038 0.000 2.311 108 A HA 0.789 5.109 4.320 0.000 0.000 0.334 108 A C 0.222 177.825 177.584 0.032 0.000 1.139 108 A CA -0.722 51.338 52.037 0.037 0.000 0.830 108 A CB 0.762 19.783 19.000 0.036 0.000 1.234 108 A HN 0.316 nan 8.150 nan 0.000 0.483 109 N N 0.275 118.994 118.700 0.032 0.000 2.498 109 N HA 0.465 5.205 4.740 0.000 0.000 0.287 109 N C -1.349 174.172 175.510 0.018 0.000 1.097 109 N CA -0.290 52.776 53.050 0.026 0.000 0.973 109 N CB 1.989 40.495 38.487 0.032 0.000 1.153 109 N HN 0.503 nan 8.380 nan 0.000 0.472 110 L N 1.855 123.087 121.223 0.013 0.000 2.362 110 L HA 0.509 4.849 4.340 0.000 0.000 0.275 110 L C -1.279 175.593 176.870 0.004 0.000 0.998 110 L CA -0.698 54.147 54.840 0.009 0.000 0.820 110 L CB 1.875 43.941 42.059 0.011 0.000 1.270 110 L HN 0.204 nan 8.230 nan 0.000 0.415 111 V N 6.310 126.224 119.914 -0.001 0.000 2.376 111 V HA 0.394 4.514 4.120 0.000 0.000 0.287 111 V C -0.009 176.084 176.094 -0.002 0.000 1.015 111 V CA -0.568 61.729 62.300 -0.005 0.000 0.834 111 V CB 1.421 33.234 31.823 -0.017 0.000 1.001 111 V HN 0.634 nan 8.190 nan 0.000 0.428 112 L N 5.161 126.385 121.223 0.001 0.000 2.367 112 L HA 0.464 4.804 4.340 0.000 0.000 0.275 112 L C 0.814 177.685 176.870 0.000 0.000 1.129 112 L CA 0.140 54.981 54.840 0.003 0.000 0.839 112 L CB 1.270 43.331 42.059 0.004 0.000 1.133 112 L HN 0.772 nan 8.230 nan 0.000 0.453 113 T N -0.955 113.601 114.554 0.003 0.000 2.918 113 T HA 0.269 4.619 4.350 0.000 0.000 0.286 113 T C -0.208 174.492 174.700 0.001 0.000 1.026 113 T CA -0.975 61.125 62.100 -0.000 0.000 1.031 113 T CB 1.744 70.613 68.868 0.001 0.000 1.046 113 T HN 0.550 nan 8.240 nan 0.000 0.479 114 E N 0.496 120.695 120.200 -0.002 0.000 2.585 114 E HA 0.117 4.468 4.350 0.000 0.000 0.252 114 E C 1.519 178.119 176.600 -0.002 0.000 0.981 114 E CA 0.161 56.559 56.400 -0.002 0.000 0.943 114 E CB 0.079 29.777 29.700 -0.005 0.000 0.923 114 E HN 0.882 nan 8.360 nan 0.000 0.486 115 G N 4.031 112.830 108.800 -0.002 0.000 2.440 115 G HA2 -0.333 3.627 3.960 0.000 0.000 0.218 115 G HA3 -0.333 3.627 3.960 0.000 0.000 0.218 115 G C 1.383 176.279 174.900 -0.006 0.000 1.154 115 G CA 0.801 45.898 45.100 -0.004 0.000 0.767 115 G HN 0.665 nan 8.290 nan 0.000 0.552 116 A N 0.445 123.263 122.820 -0.005 0.000 2.024 116 A HA -0.007 4.313 4.320 0.000 0.000 0.220 116 A C 2.206 179.789 177.584 -0.001 0.000 1.164 116 A CA 1.781 53.816 52.037 -0.003 0.000 0.643 116 A CB -0.246 18.752 19.000 -0.003 0.000 0.806 116 A HN 0.416 nan 8.150 nan 0.000 0.451 117 K N -0.849 119.550 120.400 -0.002 0.000 2.444 117 K HA 0.266 4.586 4.320 0.000 0.000 0.193 117 K C 1.322 177.926 176.600 0.006 0.000 1.024 117 K CA 0.271 56.556 56.287 -0.002 0.000 1.077 117 K CB -0.155 32.340 32.500 -0.010 0.000 0.833 117 K HN 0.558 nan 8.250 nan 0.000 0.517 118 G N 2.126 110.932 108.800 0.011 0.000 2.594 118 G HA2 -0.356 3.604 3.960 0.000 0.000 0.297 118 G HA3 -0.356 3.604 3.960 0.000 0.000 0.297 118 G C 0.715 175.640 174.900 0.041 0.000 1.273 118 G CA 0.314 45.429 45.100 0.025 0.000 0.974 118 G HN 0.055 nan 8.290 nan 0.000 0.552 119 M N -0.249 119.395 119.600 0.074 0.000 2.394 119 M HA 0.034 4.514 4.480 0.000 0.000 0.264 119 M C 2.419 178.731 176.300 0.020 0.000 1.073 119 M CA 1.759 57.114 55.300 0.091 0.000 1.111 119 M CB -0.965 31.728 32.600 0.156 0.000 1.401 119 M HN 0.492 nan 8.290 nan 0.000 0.448 120 K N 0.086 120.479 120.400 -0.011 0.000 2.097 120 K HA 0.028 4.348 4.320 0.000 0.000 0.205 120 K C 2.078 178.633 176.600 -0.076 0.000 1.050 120 K CA 1.290 57.511 56.287 -0.111 0.000 0.938 120 K CB -1.065 31.364 32.500 -0.118 0.000 0.718 120 K HN 0.414 nan 8.250 nan 0.000 0.442 121 G N 0.371 109.151 108.800 -0.033 0.000 2.422 121 G HA2 -0.212 3.749 3.960 0.000 0.000 0.218 121 G HA3 -0.212 3.749 3.960 0.000 0.000 0.218 121 G C 1.577 176.467 174.900 -0.018 0.000 1.140 121 G CA 0.906 45.991 45.100 -0.025 0.000 0.775 121 G HN 0.363 nan 8.290 nan 0.000 0.545 122 A N 0.438 123.258 122.820 0.000 0.000 1.970 122 A HA 0.244 4.564 4.320 0.000 0.000 0.216 122 A C 2.321 179.911 177.584 0.010 0.000 1.170 122 A CA 0.697 52.744 52.037 0.016 0.000 0.645 122 A CB -0.194 18.838 19.000 0.053 0.000 0.816 122 A HN 0.351 nan 8.150 nan 0.000 0.447 123 I N -0.526 120.037 120.570 -0.012 0.000 2.315 123 I HA -0.282 3.888 4.170 0.000 0.000 0.248 123 I C 2.727 178.813 176.117 -0.050 0.000 1.117 123 I CA 1.198 62.479 61.300 -0.031 0.000 1.404 123 I CB -0.363 37.566 38.000 -0.120 0.000 1.071 123 I HN 0.422 nan 8.210 nan 0.000 0.419 124 Q N 0.537 120.299 119.800 -0.063 0.000 2.020 124 Q HA -0.206 4.135 4.340 0.000 0.000 0.202 124 Q C 2.282 178.254 176.000 -0.046 0.000 0.982 124 Q CA 1.243 57.011 55.803 -0.058 0.000 0.838 124 Q CB -0.063 28.641 28.738 -0.057 0.000 0.899 124 Q HN 0.231 nan 8.270 nan 0.000 0.423 125 K N 0.507 120.884 120.400 -0.039 0.000 2.063 125 K HA -0.127 4.194 4.320 0.000 0.000 0.208 125 K C 1.981 178.546 176.600 -0.058 0.000 1.048 125 K CA 1.311 57.572 56.287 -0.043 0.000 0.928 125 K CB -0.490 31.990 32.500 -0.034 0.000 0.713 125 K HN 0.211 nan 8.250 nan 0.000 0.442 126 A N 1.356 124.147 122.820 -0.049 0.000 1.908 126 A HA -0.205 4.115 4.320 0.000 0.000 0.218 126 A C 2.034 179.575 177.584 -0.073 0.000 1.181 126 A CA 1.838 53.838 52.037 -0.062 0.000 0.627 126 A CB -0.423 18.564 19.000 -0.021 0.000 0.818 126 A HN 0.443 nan 8.150 nan 0.000 0.445 127 E N -0.398 119.772 120.200 -0.050 0.000 2.106 127 E HA -0.169 4.181 4.350 0.000 0.000 0.192 127 E C 1.992 178.565 176.600 -0.044 0.000 0.984 127 E CA 1.128 57.503 56.400 -0.041 0.000 0.806 127 E CB -0.162 29.517 29.700 -0.035 0.000 0.750 127 E HN 0.737 nan 8.360 nan 0.000 0.458 128 E N 0.796 120.966 120.200 -0.050 0.000 2.051 128 E HA -0.183 4.167 4.350 0.000 0.000 0.192 128 E C 2.178 178.744 176.600 -0.056 0.000 0.991 128 E CA 0.928 57.302 56.400 -0.042 0.000 0.799 128 E CB -0.111 29.565 29.700 -0.041 0.000 0.748 128 E HN 0.267 nan 8.360 nan 0.000 0.449 129 I N 0.660 121.162 120.570 -0.114 0.000 2.163 129 I HA -0.245 3.925 4.170 0.000 0.000 0.243 129 I C 2.608 178.581 176.117 -0.240 0.000 1.085 129 I CA 0.790 61.957 61.300 -0.221 0.000 1.347 129 I CB -0.314 37.473 38.000 -0.355 0.000 1.044 129 I HN 0.046 nan 8.210 nan 0.000 0.408 130 V N 0.949 120.760 119.914 -0.172 0.000 2.594 130 V HA -0.228 3.892 4.120 0.000 0.000 0.253 130 V C 2.528 178.689 176.094 0.111 0.000 1.069 130 V CA 1.935 64.242 62.300 0.011 0.000 1.082 130 V CB -0.286 31.549 31.823 0.020 0.000 0.680 130 V HN 0.439 nan 8.190 nan 0.000 0.469 131 A N -0.776 122.071 122.820 0.046 0.000 1.969 131 A HA -0.131 4.189 4.320 0.000 0.000 0.218 131 A C 2.405 180.034 177.584 0.075 0.000 1.169 131 A CA 1.883 53.950 52.037 0.051 0.000 0.635 131 A CB -0.684 18.328 19.000 0.020 0.000 0.810 131 A HN 0.582 nan 8.150 nan 0.000 0.445 132 S N -0.742 115.016 115.700 0.096 0.000 2.400 132 S HA -0.105 4.365 4.470 0.000 0.000 0.232 132 S C 0.533 175.213 174.600 0.133 0.000 1.025 132 S CA 1.496 59.765 58.200 0.114 0.000 0.993 132 S CB -0.103 63.183 63.200 0.143 0.000 0.808 132 S HN 0.659 nan 8.310 nan 0.000 0.478 133 D N -1.130 119.385 120.400 0.191 0.000 2.634 133 D HA 0.252 4.892 4.640 0.000 0.000 0.236 133 D C -2.714 173.642 176.300 0.093 0.000 1.323 133 D CA -1.404 52.649 54.000 0.089 0.000 0.884 133 D CB 0.839 41.632 40.800 -0.011 0.000 1.496 133 D HN -0.121 nan 8.370 nan 0.000 0.525 134 P HA -0.083 nan 4.420 nan 0.000 0.231 134 P C 1.245 178.561 177.300 0.026 0.000 1.158 134 P CA 0.834 63.975 63.100 0.069 0.000 0.763 134 P CB 0.474 32.202 31.700 0.046 0.000 0.805 135 Q N -0.648 119.144 119.800 -0.013 0.000 2.165 135 Q HA -0.031 4.309 4.340 0.000 0.000 0.197 135 Q C 2.041 177.992 176.000 -0.081 0.000 0.952 135 Q CA 1.183 56.963 55.803 -0.038 0.000 0.848 135 Q CB -0.417 28.295 28.738 -0.044 0.000 0.931 135 Q HN 0.323 nan 8.270 nan 0.000 0.470 136 K N -0.292 120.002 120.400 -0.178 0.000 2.044 136 K HA -0.030 4.290 4.320 0.000 0.000 0.204 136 K C 0.041 176.458 176.600 -0.305 0.000 1.049 136 K CA 0.448 56.535 56.287 -0.335 0.000 0.945 136 K CB 0.188 32.301 32.500 -0.645 0.000 0.724 136 K HN 0.039 nan 8.250 nan 0.000 0.440 137 Y N 0.826 121.126 120.300 0.000 0.000 2.299 137 Y HA 0.296 4.846 4.550 -0.000 0.000 0.326 137 Y C -0.300 175.593 175.900 -0.012 0.000 1.164 137 Y CA -1.247 56.850 58.100 -0.005 0.000 1.234 137 Y CB 1.161 39.620 38.460 -0.002 0.000 1.219 137 Y HN 0.009 nan 8.280 nan 0.000 0.497 138 L N 5.084 126.403 121.223 0.161 0.000 2.349 138 L HA 0.534 4.874 4.340 0.000 0.000 0.278 138 L C -1.755 175.142 176.870 0.045 0.000 0.996 138 L CA -0.912 53.967 54.840 0.064 0.000 0.825 138 L CB 1.470 43.532 42.059 0.005 0.000 1.243 138 L HN 0.599 nan 8.230 nan 0.000 0.412 139 L N 5.793 127.034 121.223 0.031 0.000 2.277 139 L HA 0.435 4.775 4.340 0.000 0.000 0.284 139 L C 0.168 177.043 176.870 0.008 0.000 1.028 139 L CA 0.098 54.948 54.840 0.015 0.000 0.835 139 L CB 1.139 43.209 42.059 0.017 0.000 1.215 139 L HN 0.809 nan 8.230 nan 0.000 0.425 140 L N 2.398 123.617 121.223 -0.008 0.000 2.141 140 L HA 0.015 4.355 4.340 0.000 0.000 0.209 140 L C 0.518 177.391 176.870 0.005 0.000 1.094 140 L CA 0.395 55.225 54.840 -0.017 0.000 0.763 140 L CB -0.301 41.730 42.059 -0.047 0.000 0.908 140 L HN 0.902 nan 8.230 nan 0.000 0.437 141 Q N 1.187 121.003 119.800 0.027 0.000 2.401 141 Q HA -0.242 4.098 4.340 0.000 0.000 0.355 141 Q C 0.969 176.999 176.000 0.051 0.000 1.355 141 Q CA 0.938 56.787 55.803 0.077 0.000 0.971 141 Q CB -0.624 28.171 28.738 0.094 0.000 1.102 141 Q HN 0.663 nan 8.270 nan 0.000 0.309 142 Q N 0.976 120.759 119.800 -0.029 0.000 2.291 142 Q HA -0.122 4.218 4.340 0.000 0.000 0.206 142 Q C 0.876 176.764 176.000 -0.186 0.000 0.976 142 Q CA 1.724 57.430 55.803 -0.162 0.000 0.875 142 Q CB -0.188 28.365 28.738 -0.308 0.000 0.927 142 Q HN 0.662 nan 8.270 nan 0.000 0.450 143 F N 1.460 121.457 119.950 0.078 0.000 2.407 143 F HA -0.016 4.511 4.527 0.000 0.000 0.299 143 F C 1.983 177.842 175.800 0.098 0.000 1.097 143 F CA 1.079 59.146 58.000 0.112 0.000 1.422 143 F CB 0.348 39.480 39.000 0.220 0.000 1.067 143 F HN 0.280 nan 8.300 nan 0.000 0.539 144 S N -2.844 112.984 115.700 0.214 0.000 2.728 144 S HA 0.107 4.578 4.470 0.000 0.000 0.257 144 S C 0.331 174.980 174.600 0.081 0.000 1.060 144 S CA -0.575 57.710 58.200 0.142 0.000 1.126 144 S CB -0.381 62.901 63.200 0.137 0.000 1.099 144 S HN 0.126 nan 8.310 nan 0.000 0.617 145 N N 3.668 122.403 118.700 0.057 0.000 2.452 145 N HA 0.238 4.978 4.740 0.000 0.000 0.266 145 N C -2.039 173.484 175.510 0.022 0.000 1.209 145 N CA -1.350 51.716 53.050 0.028 0.000 0.929 145 N CB 1.329 39.817 38.487 0.003 0.000 1.063 145 N HN 0.027 nan 8.380 nan 0.000 0.472 146 P HA -0.071 nan 4.420 nan 0.000 0.219 146 P C 0.675 177.983 177.300 0.014 0.000 1.146 146 P CA 0.995 64.110 63.100 0.025 0.000 0.808 146 P CB 0.182 31.897 31.700 0.025 0.000 0.779 147 A N -0.398 122.422 122.820 0.000 0.000 2.125 147 A HA -0.219 4.101 4.320 0.000 0.000 0.219 147 A C 2.247 179.804 177.584 -0.045 0.000 1.156 147 A CA 1.580 53.607 52.037 -0.017 0.000 0.671 147 A CB -1.325 17.661 19.000 -0.025 0.000 0.794 147 A HN 0.172 nan 8.150 nan 0.000 0.459 148 N N 0.686 119.367 118.700 -0.031 0.000 2.047 148 N HA -0.075 4.665 4.740 0.000 0.000 0.193 148 N C -0.897 174.629 175.510 0.027 0.000 1.055 148 N CA 1.708 54.739 53.050 -0.030 0.000 0.847 148 N CB -0.940 37.538 38.487 -0.014 0.000 1.038 148 N HN 0.265 nan 8.380 nan 0.000 0.427 149 P HA -0.095 nan 4.420 nan 0.000 0.225 149 P C 1.065 178.411 177.300 0.077 0.000 1.148 149 P CA 1.022 64.201 63.100 0.133 0.000 0.779 149 P CB -0.036 31.722 31.700 0.097 0.000 0.780 150 E N -0.046 120.167 120.200 0.022 0.000 2.110 150 E HA -0.179 4.171 4.350 0.000 0.000 0.193 150 E C 1.905 178.487 176.600 -0.030 0.000 0.988 150 E CA 0.673 57.077 56.400 0.008 0.000 0.804 150 E CB -0.393 29.312 29.700 0.008 0.000 0.745 150 E HN 0.048 nan 8.360 nan 0.000 0.458 151 I N 1.117 121.623 120.570 -0.107 0.000 2.394 151 I HA -0.221 3.949 4.170 0.000 0.000 0.251 151 I C 1.916 177.904 176.117 -0.216 0.000 1.136 151 I CA 1.349 62.542 61.300 -0.177 0.000 1.425 151 I CB -0.235 37.601 38.000 -0.272 0.000 1.079 151 I HN 0.194 nan 8.210 nan 0.000 0.425 152 H N -0.194 118.853 119.070 -0.038 0.000 2.462 152 H HA -0.077 4.480 4.556 0.000 0.000 0.292 152 H C 1.938 177.224 175.328 -0.069 0.000 1.049 152 H CA 1.468 57.489 56.048 -0.046 0.000 1.334 152 H CB -0.054 29.698 29.762 -0.016 0.000 1.404 152 H HN 0.531 nan 8.280 nan 0.000 0.544 153 E N 1.156 121.387 120.200 0.052 0.000 2.208 153 E HA -0.089 4.261 4.350 0.000 0.000 0.193 153 E C 1.529 178.072 176.600 -0.095 0.000 0.988 153 E CA 0.599 57.012 56.400 0.022 0.000 0.828 153 E CB 0.294 30.032 29.700 0.065 0.000 0.763 153 E HN 0.336 nan 8.360 nan 0.000 0.478 154 K N -0.676 119.667 120.400 -0.094 0.000 2.284 154 K HA 0.020 4.340 4.320 0.000 0.000 0.198 154 K C 1.910 178.405 176.600 -0.173 0.000 1.048 154 K CA 1.323 57.535 56.287 -0.125 0.000 0.987 154 K CB 0.567 33.039 32.500 -0.046 0.000 0.800 154 K HN 0.194 nan 8.250 nan 0.000 0.486 155 T N -2.882 111.576 114.554 -0.160 0.000 3.238 155 T HA 0.012 4.362 4.350 0.000 0.000 0.242 155 T C 2.106 176.711 174.700 -0.158 0.000 0.980 155 T CA 0.417 62.415 62.100 -0.169 0.000 1.235 155 T CB -0.433 68.347 68.868 -0.146 0.000 1.069 155 T HN -0.163 nan 8.240 nan 0.000 0.407 156 T N 1.950 116.462 114.554 -0.070 0.000 2.665 156 T HA 0.015 4.365 4.350 0.000 0.000 0.268 156 T C 2.197 176.857 174.700 -0.067 0.000 1.035 156 T CA 1.743 63.841 62.100 -0.002 0.000 1.151 156 T CB -1.219 67.752 68.868 0.171 0.000 0.862 156 T HN 0.599 nan 8.240 nan 0.000 0.438 157 G N 2.381 111.102 108.800 -0.133 0.000 2.433 157 G HA2 -0.126 3.834 3.960 0.000 0.000 0.216 157 G HA3 -0.126 3.834 3.960 0.000 0.000 0.216 157 G C -0.678 174.092 174.900 -0.218 0.000 1.186 157 G CA 0.592 45.596 45.100 -0.160 0.000 0.779 157 G HN 0.408 nan 8.290 nan 0.000 0.543 158 P HA -0.013 nan 4.420 nan 0.000 0.218 158 P C 1.609 178.908 177.300 -0.001 0.000 1.148 158 P CA 1.214 64.083 63.100 -0.385 0.000 0.822 158 P CB 0.043 31.450 31.700 -0.488 0.000 0.784 159 E N -0.631 119.542 120.200 -0.045 0.000 2.051 159 E HA -0.150 4.200 4.350 0.000 0.000 0.192 159 E C 2.009 178.651 176.600 0.069 0.000 0.991 159 E CA 0.970 57.381 56.400 0.018 0.000 0.799 159 E CB -0.583 29.102 29.700 -0.024 0.000 0.748 159 E HN 0.231 nan 8.360 nan 0.000 0.449 160 I N 0.600 121.212 120.570 0.070 0.000 2.208 160 I HA -0.273 3.897 4.170 0.000 0.000 0.245 160 I C 2.384 178.578 176.117 0.128 0.000 1.097 160 I CA 1.008 62.361 61.300 0.088 0.000 1.363 160 I CB -0.316 37.720 38.000 0.060 0.000 1.051 160 I HN 0.396 nan 8.210 nan 0.000 0.413 161 W N 2.196 123.528 121.300 0.053 0.000 2.354 161 W HA -0.201 4.459 4.660 -0.000 0.000 0.315 161 W C 2.257 178.822 176.519 0.076 0.000 1.206 161 W CA 1.768 59.172 57.345 0.097 0.000 1.290 161 W CB -0.176 29.424 29.460 0.233 0.000 1.152 161 W HN 0.185 nan 8.180 nan 0.000 0.489 162 E N 0.087 120.400 120.200 0.189 0.000 2.072 162 E HA -0.215 4.135 4.350 0.000 0.000 0.191 162 E C 1.617 178.214 176.600 -0.004 0.000 0.985 162 E CA 1.563 58.016 56.400 0.089 0.000 0.801 162 E CB -0.344 29.447 29.700 0.151 0.000 0.750 162 E HN 0.075 nan 8.360 nan 0.000 0.452 163 D N -0.081 120.329 120.400 0.017 0.000 2.218 163 D HA -0.110 4.530 4.640 0.000 0.000 0.204 163 D C 1.824 178.099 176.300 -0.041 0.000 0.976 163 D CA 1.588 55.591 54.000 0.004 0.000 0.853 163 D CB -0.218 40.600 40.800 0.030 0.000 0.939 163 D HN 0.274 nan 8.370 nan 0.000 0.481 164 T N -2.897 111.600 114.554 -0.096 0.000 3.105 164 T HA 0.064 4.414 4.350 0.000 0.000 0.253 164 T C 0.179 174.741 174.700 -0.231 0.000 1.047 164 T CA -0.282 61.736 62.100 -0.136 0.000 0.944 164 T CB 0.341 69.130 68.868 -0.133 0.000 1.016 164 T HN -0.199 nan 8.240 nan 0.000 0.544 165 D N 1.447 121.688 120.400 -0.265 0.000 2.811 165 D HA -0.183 4.457 4.640 0.000 0.000 0.231 165 D C 1.322 177.299 176.300 -0.539 0.000 1.157 165 D CA 1.636 55.453 54.000 -0.306 0.000 0.716 165 D CB -1.670 39.033 40.800 -0.161 0.000 1.077 165 D HN 0.936 nan 8.370 nan 0.000 0.428 166 G N -0.472 107.725 108.800 -1.005 0.000 2.162 166 G HA2 -0.372 3.588 3.960 0.000 0.000 0.260 166 G HA3 -0.372 3.588 3.960 0.000 0.000 0.260 166 G C 0.587 175.100 174.900 -0.645 0.000 0.976 166 G CA 0.437 44.651 45.100 -1.477 0.000 0.655 166 G HN 0.423 nan 8.290 nan 0.000 0.533 167 Q N -0.144 119.434 119.800 -0.370 0.000 2.239 167 Q HA 0.301 4.641 4.340 0.000 0.000 0.219 167 Q C 0.801 176.740 176.000 -0.101 0.000 0.901 167 Q CA 0.187 55.883 55.803 -0.178 0.000 0.949 167 Q CB 0.688 29.353 28.738 -0.122 0.000 1.038 167 Q HN 0.658 nan 8.270 nan 0.000 0.458 168 V N 1.253 121.108 119.914 -0.097 0.000 2.432 168 V HA 0.080 4.200 4.120 0.000 0.000 0.271 168 V C 0.310 176.442 176.094 0.063 0.000 1.046 168 V CA 0.067 62.375 62.300 0.015 0.000 0.945 168 V CB 1.034 32.893 31.823 0.059 0.000 0.992 168 V HN 0.159 nan 8.190 nan 0.000 0.471 169 D N 4.438 124.887 120.400 0.082 0.000 2.379 169 D HA 0.175 4.815 4.640 0.000 0.000 0.218 169 D C 0.039 176.425 176.300 0.143 0.000 1.006 169 D CA 0.875 54.932 54.000 0.095 0.000 0.893 169 D CB 1.168 42.011 40.800 0.072 0.000 1.019 169 D HN 0.449 nan 8.370 nan 0.000 0.503 170 V N 1.217 121.232 119.914 0.168 0.000 2.789 170 V HA 0.392 4.512 4.120 0.000 0.000 0.311 170 V C -1.248 174.981 176.094 0.227 0.000 1.073 170 V CA -1.013 61.405 62.300 0.196 0.000 0.921 170 V CB 2.735 34.677 31.823 0.199 0.000 1.009 170 V HN -0.067 nan 8.190 nan 0.000 0.426 171 F N 5.335 125.321 119.950 0.060 0.000 2.518 171 F HA 0.765 5.292 4.527 -0.000 0.000 0.323 171 F C -0.810 175.000 175.800 0.016 0.000 1.129 171 F CA -1.050 56.975 58.000 0.042 0.000 0.920 171 F CB 1.242 40.276 39.000 0.056 0.000 1.160 171 F HN 0.357 nan 8.300 nan 0.000 0.440 172 I N 4.953 125.139 120.570 -0.639 0.000 2.406 172 I HA 0.442 4.612 4.170 0.000 0.000 0.290 172 I C -0.645 175.016 176.117 -0.759 0.000 0.999 172 I CA -0.727 60.240 61.300 -0.555 0.000 1.124 172 I CB 1.899 39.729 38.000 -0.283 0.000 1.289 172 I HN 0.588 nan 8.210 nan 0.000 0.441 173 S N 4.124 119.477 115.700 -0.579 0.000 2.677 173 S HA 0.623 5.093 4.470 0.000 0.000 0.283 173 S C -0.330 174.134 174.600 -0.227 0.000 1.159 173 S CA -0.549 57.398 58.200 -0.423 0.000 1.001 173 S CB 1.475 64.416 63.200 -0.432 0.000 1.032 173 S HN 0.815 nan 8.310 nan 0.000 0.487 174 G N 2.750 111.450 108.800 -0.167 0.000 2.378 174 G HA2 0.476 4.436 3.960 0.000 0.000 0.255 174 G HA3 0.476 4.436 3.960 0.000 0.000 0.255 174 G C -0.449 174.395 174.900 -0.094 0.000 1.270 174 G CA -0.275 44.754 45.100 -0.120 0.000 0.876 174 G HN 0.776 nan 8.290 nan 0.000 0.521 175 V N 2.957 122.821 119.914 -0.084 0.000 2.432 175 V HA 0.547 4.667 4.120 0.000 0.000 0.275 175 V C 1.124 177.191 176.094 -0.045 0.000 1.043 175 V CA 0.648 62.909 62.300 -0.065 0.000 0.925 175 V CB 1.037 32.820 31.823 -0.066 0.000 0.985 175 V HN 0.918 nan 8.190 nan 0.000 0.466 176 G N 3.051 111.836 108.800 -0.025 0.000 2.613 176 G HA2 0.037 3.997 3.960 0.000 0.000 0.218 176 G HA3 0.037 3.997 3.960 0.000 0.000 0.218 176 G C 1.261 176.191 174.900 0.051 0.000 1.508 176 G CA 0.917 46.029 45.100 0.019 0.000 0.788 176 G HN 0.663 nan 8.290 nan 0.000 0.603 177 T N -2.912 111.630 114.554 -0.020 0.000 3.037 177 T HA 0.395 4.745 4.350 0.000 0.000 0.251 177 T C 1.871 176.584 174.700 0.020 0.000 1.079 177 T CA 1.120 63.214 62.100 -0.010 0.000 1.067 177 T CB 0.503 69.222 68.868 -0.249 0.000 0.948 177 T HN 1.664 nan 8.240 nan 0.000 0.496 178 G N 0.361 109.154 108.800 -0.011 0.000 2.175 178 G HA2 -0.193 3.767 3.960 0.000 0.000 0.244 178 G HA3 -0.193 3.767 3.960 0.000 0.000 0.244 178 G C 1.172 176.074 174.900 0.004 0.000 0.982 178 G CA 0.077 45.176 45.100 -0.002 0.000 0.641 178 G HN 0.889 nan 8.290 nan 0.000 0.527 179 G N 0.197 108.999 108.800 0.003 0.000 2.446 179 G HA2 -0.044 3.916 3.960 0.000 0.000 0.217 179 G HA3 -0.044 3.916 3.960 0.000 0.000 0.217 179 G C 1.714 176.583 174.900 -0.052 0.000 1.168 179 G CA 2.467 47.600 45.100 0.054 0.000 0.771 179 G HN 0.720 nan 8.290 nan 0.000 0.551 180 T N 1.053 115.415 114.554 -0.320 0.000 2.684 180 T HA -0.146 4.204 4.350 0.000 0.000 0.267 180 T C 2.284 176.931 174.700 -0.089 0.000 1.036 180 T CA 1.234 62.982 62.100 -0.588 0.000 1.148 180 T CB -0.287 68.338 68.868 -0.404 0.000 0.863 180 T HN 0.192 nan 8.240 nan 0.000 0.436 181 L N 0.497 121.747 121.223 0.045 0.000 2.017 181 L HA -0.147 4.193 4.340 0.000 0.000 0.208 181 L C 2.596 179.551 176.870 0.141 0.000 1.073 181 L CA 1.566 56.530 54.840 0.207 0.000 0.745 181 L CB -0.754 41.368 42.059 0.105 0.000 0.894 181 L HN 0.241 nan 8.230 nan 0.000 0.432 182 T N -0.466 114.133 114.554 0.075 0.000 2.708 182 T HA -0.130 4.220 4.350 0.000 0.000 0.266 182 T C 1.607 176.347 174.700 0.067 0.000 1.037 182 T CA 1.321 63.462 62.100 0.068 0.000 1.146 182 T CB -0.782 68.122 68.868 0.060 0.000 0.865 182 T HN 0.636 nan 8.240 nan 0.000 0.435 183 G N 0.814 109.662 108.800 0.079 0.000 2.404 183 G HA2 -0.136 3.824 3.960 0.000 0.000 0.215 183 G HA3 -0.136 3.824 3.960 0.000 0.000 0.215 183 G C 1.718 176.657 174.900 0.065 0.000 1.174 183 G CA 0.721 45.880 45.100 0.098 0.000 0.780 183 G HN 0.425 nan 8.290 nan 0.000 0.537 184 V N 1.074 120.986 119.914 -0.003 0.000 2.343 184 V HA -0.169 3.951 4.120 0.000 0.000 0.247 184 V C 3.159 179.186 176.094 -0.112 0.000 1.051 184 V CA 2.324 64.540 62.300 -0.140 0.000 1.036 184 V CB -0.856 30.655 31.823 -0.520 0.000 0.654 184 V HN 0.381 nan 8.190 nan 0.000 0.451 185 T N -0.489 114.031 114.554 -0.057 0.000 2.777 185 T HA -0.172 4.178 4.350 0.000 0.000 0.266 185 T C 2.065 176.768 174.700 0.004 0.000 1.040 185 T CA 1.309 63.407 62.100 -0.004 0.000 1.141 185 T CB -0.234 68.675 68.868 0.069 0.000 0.868 185 T HN 0.399 nan 8.240 nan 0.000 0.444 186 R N -0.376 120.139 120.500 0.025 0.000 2.096 186 R HA -0.092 4.248 4.340 0.000 0.000 0.235 186 R C 2.272 178.567 176.300 -0.008 0.000 1.127 186 R CA 1.354 57.463 56.100 0.015 0.000 0.968 186 R CB -0.394 29.928 30.300 0.037 0.000 0.861 186 R HN 0.442 nan 8.270 nan 0.000 0.440 187 Y N 1.183 121.431 120.300 -0.087 0.000 2.133 187 Y HA -0.137 4.413 4.550 0.000 0.000 0.287 187 Y C 1.956 177.742 175.900 -0.190 0.000 1.134 187 Y CA 1.435 59.457 58.100 -0.129 0.000 1.133 187 Y CB -0.128 38.265 38.460 -0.113 0.000 0.987 187 Y HN -0.096 nan 8.280 nan 0.000 0.502 188 I N -0.128 120.345 120.570 -0.162 0.000 2.193 188 I HA -0.267 3.903 4.170 0.000 0.000 0.240 188 I C 2.265 178.253 176.117 -0.214 0.000 1.084 188 I CA 1.575 62.746 61.300 -0.214 0.000 1.365 188 I CB -0.390 37.645 38.000 0.057 0.000 1.064 188 I HN 0.108 nan 8.210 nan 0.000 0.410 189 K N 0.635 120.970 120.400 -0.109 0.000 2.116 189 K HA -0.015 4.306 4.320 0.000 0.000 0.203 189 K C 2.041 178.567 176.600 -0.123 0.000 1.052 189 K CA 1.208 57.448 56.287 -0.079 0.000 0.952 189 K CB -0.209 32.278 32.500 -0.022 0.000 0.729 189 K HN 0.401 nan 8.250 nan 0.000 0.446 190 G N 0.338 109.051 108.800 -0.144 0.000 2.572 190 G HA2 -0.146 3.814 3.960 0.000 0.000 0.214 190 G HA3 -0.146 3.814 3.960 0.000 0.000 0.214 190 G C 1.463 176.231 174.900 -0.220 0.000 1.246 190 G CA 0.716 45.731 45.100 -0.142 0.000 0.835 190 G HN 0.123 nan 8.290 nan 0.000 0.551 191 T N 1.222 115.587 114.554 -0.314 0.000 2.708 191 T HA -0.049 4.301 4.350 0.000 0.000 0.266 191 T C 2.196 176.583 174.700 -0.522 0.000 1.037 191 T CA 1.212 63.068 62.100 -0.406 0.000 1.146 191 T CB -0.069 68.496 68.868 -0.506 0.000 0.865 191 T HN 0.039 nan 8.240 nan 0.000 0.435 192 K N 0.385 120.335 120.400 -0.750 0.000 2.426 192 K HA 0.203 4.523 4.320 0.000 0.000 0.193 192 K C 1.595 177.930 176.600 -0.442 0.000 1.028 192 K CA 0.505 56.311 56.287 -0.802 0.000 1.047 192 K CB -0.211 31.376 32.500 -1.522 0.000 0.821 192 K HN 0.495 nan 8.250 nan 0.000 0.513 193 G N 2.385 111.005 108.800 -0.301 0.000 2.203 193 G HA2 -0.322 3.638 3.960 0.000 0.000 0.263 193 G HA3 -0.322 3.638 3.960 0.000 0.000 0.263 193 G C 0.122 174.975 174.900 -0.079 0.000 1.012 193 G CA 0.526 45.534 45.100 -0.154 0.000 0.749 193 G HN 0.322 nan 8.290 nan 0.000 0.512 194 K N 1.307 121.668 120.400 -0.065 0.000 2.180 194 K HA 0.338 4.658 4.320 0.000 0.000 0.250 194 K C 1.991 178.612 176.600 0.035 0.000 1.135 194 K CA 0.407 56.724 56.287 0.049 0.000 1.037 194 K CB -0.261 32.354 32.500 0.190 0.000 1.624 194 K HN 0.331 nan 8.250 nan 0.000 0.382 195 T N -1.111 113.453 114.554 0.017 0.000 3.007 195 T HA -0.134 4.216 4.350 0.000 0.000 0.270 195 T C 0.949 175.668 174.700 0.032 0.000 1.107 195 T CA 1.155 63.264 62.100 0.016 0.000 1.118 195 T CB -0.200 68.671 68.868 0.005 0.000 0.889 195 T HN 0.579 nan 8.240 nan 0.000 0.506 196 D N 0.562 120.986 120.400 0.040 0.000 2.328 196 D HA 0.166 4.806 4.640 0.000 0.000 0.226 196 D C 0.512 176.848 176.300 0.059 0.000 1.066 196 D CA -0.568 53.456 54.000 0.040 0.000 0.861 196 D CB -0.589 40.226 40.800 0.027 0.000 0.912 196 D HN 0.417 nan 8.370 nan 0.000 0.521 197 L N 0.416 121.687 121.223 0.080 0.000 2.456 197 L HA 0.250 4.590 4.340 0.000 0.000 0.272 197 L C -0.535 176.404 176.870 0.114 0.000 1.189 197 L CA -0.097 54.809 54.840 0.110 0.000 0.846 197 L CB 0.448 42.584 42.059 0.127 0.000 1.111 197 L HN -0.072 nan 8.230 nan 0.000 0.475 198 I N 4.144 124.800 120.570 0.143 0.000 2.312 198 I HA 0.268 4.438 4.170 0.000 0.000 0.290 198 I C 0.027 176.246 176.117 0.171 0.000 1.008 198 I CA 0.174 61.567 61.300 0.155 0.000 1.226 198 I CB 1.365 39.492 38.000 0.212 0.000 1.371 198 I HN 0.574 nan 8.210 nan 0.000 0.468 199 T N 6.158 120.800 114.554 0.148 0.000 2.749 199 T HA 0.481 4.831 4.350 0.000 0.000 0.287 199 T C -0.216 174.528 174.700 0.073 0.000 0.970 199 T CA -0.400 61.795 62.100 0.159 0.000 0.980 199 T CB 0.816 69.788 68.868 0.173 0.000 0.924 199 T HN 0.166 nan 8.240 nan 0.000 0.456 200 V N 3.142 123.057 119.914 0.002 0.000 2.384 200 V HA 0.708 4.828 4.120 0.000 0.000 0.287 200 V C 0.266 176.295 176.094 -0.108 0.000 1.020 200 V CA -1.108 61.157 62.300 -0.059 0.000 0.850 200 V CB 1.336 33.097 31.823 -0.103 0.000 0.987 200 V HN 1.016 nan 8.190 nan 0.000 0.436 201 A N 5.046 127.818 122.820 -0.079 0.000 2.274 201 A HA 0.782 5.102 4.320 0.000 0.000 0.309 201 A C -0.463 177.058 177.584 -0.104 0.000 1.226 201 A CA -0.425 51.558 52.037 -0.090 0.000 0.853 201 A CB 0.946 19.912 19.000 -0.057 0.000 1.146 201 A HN 0.668 nan 8.150 nan 0.000 0.518 202 V N 3.371 123.211 119.914 -0.123 0.000 2.483 202 V HA 0.577 4.697 4.120 0.000 0.000 0.295 202 V C 0.096 176.119 176.094 -0.118 0.000 1.035 202 V CA -0.304 61.923 62.300 -0.122 0.000 0.896 202 V CB 1.175 32.918 31.823 -0.134 0.000 0.986 202 V HN 1.100 nan 8.190 nan 0.000 0.447 203 E N 5.650 125.776 120.200 -0.123 0.000 2.449 203 E HA 0.643 4.993 4.350 0.000 0.000 0.278 203 E C -3.133 173.360 176.600 -0.178 0.000 0.992 203 E CA -2.276 54.033 56.400 -0.151 0.000 0.807 203 E CB 2.619 32.238 29.700 -0.135 0.000 1.350 203 E HN 0.390 nan 8.360 nan 0.000 0.462 204 P HA 0.042 nan 4.420 nan 0.000 0.282 204 P C 0.768 177.969 177.300 -0.164 0.000 1.249 204 P CA -0.265 62.682 63.100 -0.255 0.000 0.806 204 P CB 1.436 32.835 31.700 -0.502 0.000 0.984 205 T N -1.522 112.969 114.554 -0.105 0.000 2.803 205 T HA -0.149 4.201 4.350 0.000 0.000 0.269 205 T C 0.902 175.570 174.700 -0.052 0.000 1.052 205 T CA 1.377 63.435 62.100 -0.069 0.000 1.136 205 T CB -0.825 68.013 68.868 -0.050 0.000 0.864 205 T HN 0.301 nan 8.240 nan 0.000 0.467 206 D N 0.944 121.319 120.400 -0.042 0.000 2.363 206 D HA 0.160 4.800 4.640 0.000 0.000 0.226 206 D C 0.566 176.865 176.300 -0.001 0.000 1.020 206 D CA 0.418 54.416 54.000 -0.003 0.000 0.892 206 D CB 0.167 40.992 40.800 0.041 0.000 0.900 206 D HN 0.420 nan 8.370 nan 0.000 0.531 207 S N 0.483 116.150 115.700 -0.055 0.000 2.680 207 S HA 0.157 4.627 4.470 0.000 0.000 0.153 207 S C -2.706 171.845 174.600 -0.082 0.000 1.224 207 S CA -0.779 57.395 58.200 -0.043 0.000 1.197 207 S CB 0.728 63.920 63.200 -0.013 0.000 1.634 207 S HN -0.141 nan 8.310 nan 0.000 0.422 208 P HA 0.201 nan 4.420 nan 0.000 0.220 208 P C 1.146 178.421 177.300 -0.042 0.000 1.778 208 P CA -0.083 62.981 63.100 -0.059 0.000 0.912 208 P CB 0.288 31.959 31.700 -0.047 0.000 1.861 209 V N 0.641 120.530 119.914 -0.042 0.000 2.407 209 V HA -0.242 3.878 4.120 0.000 0.000 0.248 209 V C 2.423 178.502 176.094 -0.025 0.000 1.055 209 V CA 1.748 64.033 62.300 -0.025 0.000 1.049 209 V CB -0.695 31.115 31.823 -0.022 0.000 0.662 209 V HN 0.214 nan 8.190 nan 0.000 0.455 210 I N 0.240 120.786 120.570 -0.040 0.000 2.202 210 I HA -0.200 3.970 4.170 0.000 0.000 0.242 210 I C 2.669 178.772 176.117 -0.023 0.000 1.091 210 I CA 1.431 62.711 61.300 -0.032 0.000 1.368 210 I CB -0.652 37.322 38.000 -0.043 0.000 1.058 210 I HN 0.279 nan 8.210 nan 0.000 0.410 211 A N 0.423 123.226 122.820 -0.029 0.000 1.902 211 A HA -0.259 4.061 4.320 0.000 0.000 0.217 211 A C 2.262 179.838 177.584 -0.014 0.000 1.181 211 A CA 1.651 53.674 52.037 -0.022 0.000 0.623 211 A CB -0.626 18.357 19.000 -0.029 0.000 0.818 211 A HN 0.480 nan 8.150 nan 0.000 0.443 212 Q N -0.514 119.278 119.800 -0.013 0.000 2.050 212 Q HA -0.076 4.264 4.340 0.000 0.000 0.202 212 Q C 2.480 178.480 176.000 -0.001 0.000 0.980 212 Q CA 1.454 57.254 55.803 -0.006 0.000 0.840 212 Q CB -0.453 28.283 28.738 -0.003 0.000 0.898 212 Q HN 0.662 nan 8.270 nan 0.000 0.424 213 A N 1.181 124.001 122.820 0.001 0.000 1.873 213 A HA -0.191 4.129 4.320 0.000 0.000 0.218 213 A C 2.065 179.652 177.584 0.006 0.000 1.193 213 A CA 1.363 53.404 52.037 0.007 0.000 0.629 213 A CB -0.888 18.118 19.000 0.009 0.000 0.826 213 A HN 0.333 nan 8.150 nan 0.000 0.447 214 L N -1.152 120.072 121.223 0.002 0.000 2.450 214 L HA -0.113 4.227 4.340 0.000 0.000 0.224 214 L C 2.369 179.241 176.870 0.004 0.000 1.149 214 L CA 0.691 55.533 54.840 0.004 0.000 0.816 214 L CB -0.260 41.800 42.059 0.002 0.000 0.932 214 L HN 0.473 nan 8.230 nan 0.000 0.449 215 A N -0.994 121.827 122.820 0.002 0.000 2.387 215 A HA 0.417 4.737 4.320 0.000 0.000 0.234 215 A C 1.693 179.279 177.584 0.003 0.000 1.253 215 A CA 0.502 52.540 52.037 0.002 0.000 0.894 215 A CB -0.069 18.931 19.000 -0.001 0.000 0.963 215 A HN 0.434 nan 8.150 nan 0.000 0.508 216 G N -0.229 108.574 108.800 0.005 0.000 2.189 216 G HA2 -0.298 3.662 3.960 0.000 0.000 0.267 216 G HA3 -0.298 3.662 3.960 0.000 0.000 0.267 216 G C 0.127 175.030 174.900 0.005 0.000 0.975 216 G CA 0.774 45.878 45.100 0.006 0.000 0.644 216 G HN 0.644 nan 8.290 nan 0.000 0.537 217 E N 0.279 120.481 120.200 0.004 0.000 2.369 217 E HA 0.413 4.763 4.350 0.000 0.000 0.255 217 E C 0.452 177.056 176.600 0.005 0.000 1.172 217 E CA -0.473 55.929 56.400 0.004 0.000 0.932 217 E CB 0.649 30.350 29.700 0.001 0.000 1.040 217 E HN 0.411 nan 8.360 nan 0.000 0.454 218 E N 1.292 121.495 120.200 0.005 0.000 2.360 218 E HA 0.016 4.366 4.350 0.000 0.000 0.269 218 E C -0.445 176.160 176.600 0.009 0.000 1.022 218 E CA -0.548 55.856 56.400 0.007 0.000 0.887 218 E CB 0.507 30.210 29.700 0.005 0.000 0.990 218 E HN 0.247 nan 8.360 nan 0.000 0.426 219 I N 4.869 125.447 120.570 0.014 0.000 2.436 219 I HA 0.047 4.217 4.170 0.000 0.000 0.289 219 I C 0.091 176.219 176.117 0.018 0.000 1.083 219 I CA 0.599 61.910 61.300 0.018 0.000 1.372 219 I CB 0.145 38.164 38.000 0.031 0.000 1.408 219 I HN 0.432 nan 8.210 nan 0.000 0.516 220 K N 8.390 128.799 120.400 0.015 0.000 2.621 220 K HA 0.388 4.708 4.320 0.000 0.000 0.233 220 K C -2.437 174.173 176.600 0.018 0.000 0.972 220 K CA -1.269 55.027 56.287 0.015 0.000 0.988 220 K CB 2.204 34.709 32.500 0.009 0.000 1.187 220 K HN 0.373 nan 8.250 nan 0.000 0.471 221 P HA 0.424 nan 4.420 nan 0.000 0.280 221 P C -0.360 176.965 177.300 0.042 0.000 1.272 221 P CA -0.390 62.733 63.100 0.038 0.000 0.819 221 P CB 1.727 33.462 31.700 0.058 0.000 1.122 222 G N -0.275 108.562 108.800 0.061 0.000 2.682 222 G HA2 0.574 4.534 3.960 0.000 0.000 0.290 222 G HA3 0.574 4.534 3.960 0.000 0.000 0.290 222 G C -3.113 171.851 174.900 0.107 0.000 1.425 222 G CA -1.158 43.980 45.100 0.063 0.000 0.807 222 G HN 0.392 nan 8.290 nan 0.000 0.482 223 P HA 0.380 nan 4.420 nan 0.000 0.274 223 P C -1.028 176.338 177.300 0.110 0.000 1.231 223 P CA 0.207 63.339 63.100 0.052 0.000 0.790 223 P CB 1.166 32.872 31.700 0.010 0.000 0.951 224 H N -1.938 117.133 119.070 0.002 0.000 2.948 224 H HA 0.469 5.025 4.556 0.000 0.000 0.315 224 H C -0.418 174.909 175.328 -0.001 0.000 1.360 224 H CA -0.929 55.115 56.048 -0.006 0.000 1.125 224 H CB 0.791 30.546 29.762 -0.012 0.000 1.844 224 H HN 0.151 nan 8.280 nan 0.000 0.529 225 K N 0.673 121.089 120.400 0.027 0.000 2.373 225 K HA 0.330 4.650 4.320 0.000 0.000 0.202 225 K C -0.211 176.418 176.600 0.049 0.000 1.025 225 K CA 0.025 56.300 56.287 -0.020 0.000 1.115 225 K CB 0.509 33.007 32.500 -0.004 0.000 0.858 225 K HN 0.448 nan 8.250 nan 0.000 0.525 226 I N 3.030 123.751 120.570 0.253 0.000 2.227 226 I HA 0.028 4.198 4.170 0.000 0.000 0.297 226 I C -0.019 176.205 176.117 0.180 0.000 1.173 226 I CA -0.242 61.167 61.300 0.182 0.000 1.356 226 I CB -0.058 38.031 38.000 0.148 0.000 1.485 226 I HN 0.022 nan 8.210 nan 0.000 0.604 227 Q N 4.404 124.267 119.800 0.104 0.000 2.262 227 Q HA 0.114 4.454 4.340 0.000 0.000 0.298 227 Q C 1.264 177.359 176.000 0.159 0.000 1.083 227 Q CA 1.008 56.895 55.803 0.140 0.000 0.962 227 Q CB 0.554 29.435 28.738 0.237 0.000 1.104 227 Q HN 0.986 nan 8.270 nan 0.000 0.376 228 G N 2.411 111.297 108.800 0.143 0.000 2.339 228 G HA2 -0.226 3.734 3.960 0.000 0.000 0.209 228 G HA3 -0.226 3.734 3.960 0.000 0.000 0.209 228 G C 0.169 175.131 174.900 0.102 0.000 1.015 228 G CA 0.017 45.190 45.100 0.121 0.000 0.635 228 G HN 0.696 nan 8.290 nan 0.000 0.499 229 I N -2.219 118.421 120.570 0.117 0.000 3.023 229 I HA 0.770 4.940 4.170 0.000 0.000 0.312 229 I C 0.920 177.102 176.117 0.108 0.000 1.056 229 I CA -0.577 60.763 61.300 0.066 0.000 1.033 229 I CB 1.992 39.987 38.000 -0.008 0.000 1.233 229 I HN 1.691 nan 8.210 nan 0.000 0.462 230 G N 2.321 111.119 108.800 -0.003 0.000 2.462 230 G HA2 -0.069 3.891 3.960 0.000 0.000 0.283 230 G HA3 -0.069 3.891 3.960 0.000 0.000 0.283 230 G C 0.495 175.460 174.900 0.109 0.000 1.043 230 G CA 0.163 45.246 45.100 -0.028 0.000 1.300 230 G HN 1.378 nan 8.290 nan 0.000 0.518 231 A N 0.211 123.016 122.820 -0.025 0.000 2.119 231 A HA 0.531 4.851 4.320 0.000 0.000 0.217 231 A C 2.676 180.265 177.584 0.009 0.000 1.153 231 A CA 1.921 53.927 52.037 -0.053 0.000 0.692 231 A CB -0.236 18.569 19.000 -0.326 0.000 0.799 231 A HN 2.766 nan 8.150 nan 0.000 0.458 232 G N -2.266 106.525 108.800 -0.015 0.000 2.157 232 G HA2 -0.175 3.785 3.960 0.000 0.000 0.239 232 G HA3 -0.175 3.785 3.960 0.000 0.000 0.239 232 G C 0.063 175.072 174.900 0.182 0.000 0.982 232 G CA 0.379 45.536 45.100 0.096 0.000 0.650 232 G HN 1.573 nan 8.290 nan 0.000 0.527 233 F N -2.064 117.866 119.950 -0.034 0.000 2.779 233 F HA 0.783 5.310 4.527 -0.000 0.000 0.316 233 F C -0.717 175.071 175.800 -0.019 0.000 1.164 233 F CA -2.234 55.742 58.000 -0.040 0.000 0.924 233 F CB 0.655 39.609 39.000 -0.076 0.000 1.348 233 F HN -0.065 nan 8.300 nan 0.000 0.467 234 I N 2.622 123.275 120.570 0.138 0.000 2.291 234 I HA 0.341 4.511 4.170 0.000 0.000 0.292 234 I C -2.362 173.837 176.117 0.135 0.000 1.064 234 I CA -2.401 58.924 61.300 0.043 0.000 1.269 234 I CB -0.130 37.915 38.000 0.074 0.000 1.418 234 I HN 0.391 nan 8.210 nan 0.000 0.485 235 P HA 0.153 nan 4.420 nan 0.000 0.271 235 P C 1.215 178.628 177.300 0.188 0.000 1.218 235 P CA -0.166 63.038 63.100 0.173 0.000 0.780 235 P CB 0.849 32.631 31.700 0.137 0.000 0.901 236 G N 1.651 110.590 108.800 0.232 0.000 2.470 236 G HA2 -0.215 3.745 3.960 0.000 0.000 0.220 236 G HA3 -0.215 3.745 3.960 0.000 0.000 0.220 236 G C 1.120 176.090 174.900 0.117 0.000 1.121 236 G CA 0.369 45.561 45.100 0.153 0.000 0.766 236 G HN 0.451 nan 8.290 nan 0.000 0.553 237 N N -0.057 118.719 118.700 0.126 0.000 2.398 237 N HA 0.095 4.835 4.740 0.000 0.000 0.188 237 N C 0.115 175.665 175.510 0.067 0.000 1.122 237 N CA -0.009 53.093 53.050 0.087 0.000 0.866 237 N CB 0.306 38.838 38.487 0.076 0.000 0.970 237 N HN 0.222 nan 8.380 nan 0.000 0.462 238 L N 1.444 122.706 121.223 0.064 0.000 2.262 238 L HA 0.213 4.553 4.340 0.000 0.000 0.288 238 L C -0.614 176.282 176.870 0.043 0.000 1.035 238 L CA -0.360 54.506 54.840 0.042 0.000 0.820 238 L CB 0.981 43.054 42.059 0.023 0.000 1.204 238 L HN -0.181 nan 8.230 nan 0.000 0.424 239 D N 4.850 125.275 120.400 0.042 0.000 2.441 239 D HA 0.034 4.674 4.640 0.000 0.000 0.221 239 D C 1.123 177.443 176.300 0.033 0.000 1.156 239 D CA -0.435 53.588 54.000 0.039 0.000 0.896 239 D CB 1.086 41.910 40.800 0.039 0.000 1.028 239 D HN 0.422 nan 8.370 nan 0.000 0.509 240 L N 3.843 125.084 121.223 0.029 0.000 2.197 240 L HA -0.175 4.165 4.340 0.000 0.000 0.215 240 L C 2.025 178.909 176.870 0.024 0.000 1.095 240 L CA 1.605 56.459 54.840 0.023 0.000 0.764 240 L CB -0.343 41.729 42.059 0.021 0.000 0.897 240 L HN 0.388 nan 8.230 nan 0.000 0.436 241 K N -1.195 119.220 120.400 0.025 0.000 2.504 241 K HA -0.014 4.306 4.320 0.000 0.000 0.195 241 K C 1.687 178.303 176.600 0.028 0.000 1.036 241 K CA 0.466 56.767 56.287 0.024 0.000 0.984 241 K CB 0.006 32.518 32.500 0.021 0.000 0.788 241 K HN 0.337 nan 8.250 nan 0.000 0.488 242 L N 0.680 121.923 121.223 0.034 0.000 2.529 242 L HA 0.170 4.510 4.340 0.000 0.000 0.223 242 L C 0.569 177.470 176.870 0.052 0.000 1.113 242 L CA -0.080 54.786 54.840 0.043 0.000 0.861 242 L CB 0.128 42.217 42.059 0.050 0.000 1.012 242 L HN 0.065 nan 8.230 nan 0.000 0.461 243 I N 0.635 121.230 120.570 0.042 0.000 2.396 243 I HA -0.003 4.167 4.170 0.000 0.000 0.289 243 I C 0.668 176.808 176.117 0.039 0.000 1.056 243 I CA 0.036 61.359 61.300 0.040 0.000 1.365 243 I CB 0.969 38.982 38.000 0.022 0.000 1.407 243 I HN 0.055 nan 8.210 nan 0.000 0.509 244 D N 4.735 125.164 120.400 0.049 0.000 2.277 244 D HA 0.056 4.696 4.640 0.000 0.000 0.209 244 D C 0.543 176.871 176.300 0.048 0.000 0.970 244 D CA 0.988 55.021 54.000 0.054 0.000 0.874 244 D CB 0.631 41.477 40.800 0.076 0.000 0.982 244 D HN 0.434 nan 8.370 nan 0.000 0.504 245 K N 0.234 120.654 120.400 0.034 0.000 2.546 245 K HA 0.416 4.736 4.320 0.000 0.000 0.264 245 K C -1.860 174.730 176.600 -0.017 0.000 0.937 245 K CA -0.535 55.761 56.287 0.015 0.000 0.833 245 K CB 2.696 35.212 32.500 0.026 0.000 1.378 245 K HN -0.326 nan 8.250 nan 0.000 0.432 246 V N 3.195 123.092 119.914 -0.028 0.000 2.487 246 V HA 0.497 4.617 4.120 0.000 0.000 0.298 246 V C -0.934 175.123 176.094 -0.061 0.000 1.028 246 V CA -0.873 61.399 62.300 -0.046 0.000 0.860 246 V CB 1.664 33.465 31.823 -0.038 0.000 0.991 246 V HN 0.509 nan 8.190 nan 0.000 0.427 247 V N 3.575 123.441 119.914 -0.081 0.000 2.444 247 V HA 0.701 4.821 4.120 0.000 0.000 0.294 247 V C 0.680 176.720 176.094 -0.091 0.000 1.022 247 V CA -0.394 61.852 62.300 -0.090 0.000 0.850 247 V CB 1.822 33.577 31.823 -0.114 0.000 0.992 247 V HN 0.961 nan 8.190 nan 0.000 0.426 248 G N 5.364 114.115 108.800 -0.081 0.000 2.356 248 G HA2 0.655 4.615 3.960 0.000 0.000 0.298 248 G HA3 0.655 4.615 3.960 0.000 0.000 0.298 248 G C -0.747 174.102 174.900 -0.084 0.000 1.145 248 G CA -0.324 44.726 45.100 -0.085 0.000 0.850 248 G HN 0.434 nan 8.290 nan 0.000 0.487 249 I N 1.312 121.826 120.570 -0.092 0.000 2.608 249 I HA 0.343 4.513 4.170 0.000 0.000 0.295 249 I C 0.838 176.911 176.117 -0.074 0.000 1.049 249 I CA -0.606 60.643 61.300 -0.084 0.000 1.063 249 I CB 1.843 39.788 38.000 -0.091 0.000 1.248 249 I HN 0.623 nan 8.210 nan 0.000 0.424 250 T N 0.907 115.425 114.554 -0.060 0.000 2.874 250 T HA 0.266 4.616 4.350 0.000 0.000 0.281 250 T C 1.073 175.748 174.700 -0.041 0.000 0.994 250 T CA -0.551 61.522 62.100 -0.045 0.000 1.015 250 T CB 1.097 69.941 68.868 -0.039 0.000 1.028 250 T HN 0.452 nan 8.240 nan 0.000 0.523 251 N N 1.160 119.846 118.700 -0.023 0.000 2.061 251 N HA -0.130 4.610 4.740 0.000 0.000 0.193 251 N C 1.665 177.146 175.510 -0.048 0.000 1.030 251 N CA 1.532 54.569 53.050 -0.021 0.000 0.856 251 N CB -0.465 38.019 38.487 -0.006 0.000 1.023 251 N HN 0.709 nan 8.380 nan 0.000 0.424 252 E N 1.097 121.269 120.200 -0.047 0.000 2.077 252 E HA -0.100 4.250 4.350 0.000 0.000 0.193 252 E C 1.893 178.453 176.600 -0.067 0.000 0.989 252 E CA 0.873 57.238 56.400 -0.057 0.000 0.800 252 E CB -0.189 29.483 29.700 -0.047 0.000 0.746 252 E HN 0.497 nan 8.360 nan 0.000 0.452 253 E N 0.232 120.395 120.200 -0.063 0.000 2.110 253 E HA -0.177 4.173 4.350 0.000 0.000 0.193 253 E C 2.005 178.555 176.600 -0.083 0.000 0.988 253 E CA 0.970 57.329 56.400 -0.069 0.000 0.804 253 E CB -0.156 29.505 29.700 -0.065 0.000 0.745 253 E HN 0.278 nan 8.360 nan 0.000 0.458 254 A N 1.263 124.032 122.820 -0.086 0.000 1.858 254 A HA -0.178 4.142 4.320 0.000 0.000 0.216 254 A C 2.197 179.703 177.584 -0.130 0.000 1.190 254 A CA 1.135 53.111 52.037 -0.103 0.000 0.617 254 A CB -0.649 18.296 19.000 -0.092 0.000 0.827 254 A HN 0.132 nan 8.150 nan 0.000 0.443 255 I N 0.800 121.290 120.570 -0.133 0.000 2.208 255 I HA -0.289 3.881 4.170 0.000 0.000 0.245 255 I C 2.883 178.897 176.117 -0.171 0.000 1.097 255 I CA 1.829 63.025 61.300 -0.174 0.000 1.363 255 I CB -0.244 37.660 38.000 -0.161 0.000 1.051 255 I HN 0.533 nan 8.210 nan 0.000 0.413 256 S N -0.693 114.931 115.700 -0.127 0.000 2.414 256 S HA -0.107 4.363 4.470 0.000 0.000 0.227 256 S C 1.898 176.438 174.600 -0.100 0.000 1.022 256 S CA 1.339 59.474 58.200 -0.110 0.000 0.958 256 S CB -0.744 62.406 63.200 -0.083 0.000 0.797 256 S HN 0.354 nan 8.310 nan 0.000 0.493 257 T N 2.475 116.970 114.554 -0.098 0.000 2.904 257 T HA 0.208 4.558 4.350 0.000 0.000 0.267 257 T C 2.169 176.812 174.700 -0.095 0.000 1.059 257 T CA 1.047 63.096 62.100 -0.086 0.000 1.137 257 T CB -0.608 68.210 68.868 -0.082 0.000 0.879 257 T HN 0.603 nan 8.240 nan 0.000 0.467 258 A N 2.381 125.125 122.820 -0.128 0.000 1.877 258 A HA -0.122 4.198 4.320 0.000 0.000 0.216 258 A C 2.418 179.928 177.584 -0.124 0.000 1.186 258 A CA 1.033 52.983 52.037 -0.145 0.000 0.620 258 A CB -0.373 18.494 19.000 -0.221 0.000 0.822 258 A HN 0.229 nan 8.150 nan 0.000 0.443 259 R N -0.274 120.141 120.500 -0.142 0.000 2.105 259 R HA -0.113 4.227 4.340 0.000 0.000 0.239 259 R C 2.240 178.512 176.300 -0.047 0.000 1.135 259 R CA 1.528 57.569 56.100 -0.099 0.000 0.967 259 R CB -0.586 29.649 30.300 -0.108 0.000 0.861 259 R HN 0.573 nan 8.270 nan 0.000 0.442 260 R N 0.465 120.934 120.500 -0.052 0.000 2.081 260 R HA -0.038 4.302 4.340 0.000 0.000 0.235 260 R C 2.525 178.811 176.300 -0.022 0.000 1.131 260 R CA 0.984 57.064 56.100 -0.033 0.000 0.960 260 R CB -0.433 29.844 30.300 -0.038 0.000 0.856 260 R HN 0.175 nan 8.270 nan 0.000 0.436 261 L N 0.273 121.479 121.223 -0.030 0.000 2.042 261 L HA -0.232 4.108 4.340 0.000 0.000 0.210 261 L C 2.577 179.449 176.870 0.003 0.000 1.076 261 L CA 1.525 56.355 54.840 -0.017 0.000 0.749 261 L CB -0.261 41.783 42.059 -0.026 0.000 0.893 261 L HN 0.248 nan 8.230 nan 0.000 0.432 262 M N -1.141 118.466 119.600 0.012 0.000 2.077 262 M HA -0.182 4.298 4.480 0.000 0.000 0.261 262 M C 2.135 178.457 176.300 0.038 0.000 1.070 262 M CA 1.713 57.038 55.300 0.042 0.000 1.125 262 M CB -0.396 32.254 32.600 0.084 0.000 1.339 262 M HN 0.184 nan 8.290 nan 0.000 0.409 263 E N 0.096 120.313 120.200 0.029 0.000 2.152 263 E HA -0.145 4.205 4.350 0.000 0.000 0.192 263 E C 1.675 178.284 176.600 0.015 0.000 0.983 263 E CA 0.960 57.376 56.400 0.026 0.000 0.818 263 E CB 0.027 29.739 29.700 0.020 0.000 0.758 263 E HN 0.581 nan 8.360 nan 0.000 0.467 264 E N -0.080 120.125 120.200 0.008 0.000 2.307 264 E HA -0.017 4.333 4.350 0.000 0.000 0.195 264 E C 1.406 178.010 176.600 0.006 0.000 0.975 264 E CA 0.327 56.730 56.400 0.005 0.000 0.878 264 E CB 0.498 30.197 29.700 -0.002 0.000 0.845 264 E HN 0.099 nan 8.360 nan 0.000 0.488 265 E N -0.598 119.607 120.200 0.008 0.000 2.485 265 E HA 0.106 4.456 4.350 0.000 0.000 0.213 265 E C 0.886 177.495 176.600 0.015 0.000 0.923 265 E CA 0.525 56.931 56.400 0.010 0.000 1.054 265 E CB 1.402 31.106 29.700 0.006 0.000 1.077 265 E HN 0.248 nan 8.360 nan 0.000 0.509 266 G N 2.390 111.202 108.800 0.020 0.000 2.198 266 G HA2 -0.267 3.693 3.960 0.000 0.000 0.257 266 G HA3 -0.267 3.693 3.960 0.000 0.000 0.257 266 G C 0.145 175.062 174.900 0.028 0.000 1.042 266 G CA 0.277 45.391 45.100 0.025 0.000 0.791 266 G HN 0.239 nan 8.290 nan 0.000 0.502 267 I N 0.862 121.449 120.570 0.029 0.000 2.405 267 I HA 0.297 4.467 4.170 0.000 0.000 0.280 267 I C 0.876 177.018 176.117 0.041 0.000 1.027 267 I CA -0.937 60.383 61.300 0.032 0.000 1.161 267 I CB 1.147 39.162 38.000 0.024 0.000 1.300 267 I HN -0.018 nan 8.210 nan 0.000 0.463 268 L N 6.067 127.322 121.223 0.054 0.000 2.628 268 L HA 0.177 4.517 4.340 0.000 0.000 0.274 268 L C 0.536 177.450 176.870 0.073 0.000 1.209 268 L CA 0.384 55.271 54.840 0.078 0.000 0.930 268 L CB 0.198 42.303 42.059 0.076 0.000 1.183 268 L HN 0.697 nan 8.230 nan 0.000 0.492 269 A N 3.172 126.031 122.820 0.064 0.000 2.475 269 A HA 0.784 5.104 4.320 0.000 0.000 0.301 269 A C -0.054 177.489 177.584 -0.069 0.000 1.059 269 A CA -0.100 51.943 52.037 0.009 0.000 0.710 269 A CB 1.483 20.466 19.000 -0.028 0.000 1.288 269 A HN 0.690 nan 8.150 nan 0.000 0.408 270 G N -0.243 108.464 108.800 -0.154 0.000 2.535 270 G HA2 0.477 4.437 3.960 0.000 0.000 0.303 270 G HA3 0.477 4.437 3.960 0.000 0.000 0.303 270 G C 0.851 175.430 174.900 -0.536 0.000 1.237 270 G CA -0.560 44.193 45.100 -0.578 0.000 0.986 270 G HN 0.674 nan 8.290 nan 0.000 0.494 271 I N 0.373 120.497 120.570 -0.743 0.000 2.163 271 I HA -0.244 3.926 4.170 0.000 0.000 0.243 271 I C 3.014 178.993 176.117 -0.231 0.000 1.085 271 I CA 2.027 63.089 61.300 -0.397 0.000 1.347 271 I CB -0.327 37.487 38.000 -0.310 0.000 1.044 271 I HN 0.537 nan 8.210 nan 0.000 0.408 272 S N -0.202 115.389 115.700 -0.183 0.000 2.474 272 S HA -0.085 4.386 4.470 0.000 0.000 0.235 272 S C 1.925 176.465 174.600 -0.100 0.000 0.997 272 S CA 1.218 59.359 58.200 -0.098 0.000 0.949 272 S CB -0.335 62.842 63.200 -0.038 0.000 0.766 272 S HN 0.346 nan 8.310 nan 0.000 0.517 273 S N 1.485 117.115 115.700 -0.117 0.000 2.395 273 S HA 0.151 4.621 4.470 0.000 0.000 0.225 273 S C 2.095 176.636 174.600 -0.098 0.000 1.027 273 S CA 0.791 58.938 58.200 -0.089 0.000 0.965 273 S CB -0.876 62.282 63.200 -0.071 0.000 0.812 273 S HN 0.743 nan 8.310 nan 0.000 0.482 274 G N 1.596 110.322 108.800 -0.124 0.000 2.402 274 G HA2 -0.041 3.919 3.960 0.000 0.000 0.216 274 G HA3 -0.041 3.919 3.960 0.000 0.000 0.216 274 G C 1.566 176.403 174.900 -0.106 0.000 1.162 274 G CA 0.834 45.864 45.100 -0.117 0.000 0.777 274 G HN 0.550 nan 8.290 nan 0.000 0.539 275 A N 1.228 123.984 122.820 -0.108 0.000 1.908 275 A HA 0.224 4.544 4.320 0.000 0.000 0.218 275 A C 2.812 180.332 177.584 -0.105 0.000 1.181 275 A CA 2.368 54.345 52.037 -0.101 0.000 0.627 275 A CB -0.801 18.142 19.000 -0.096 0.000 0.818 275 A HN 0.778 nan 8.150 nan 0.000 0.445 276 A N -0.740 122.016 122.820 -0.107 0.000 1.898 276 A HA 0.031 4.351 4.320 0.000 0.000 0.216 276 A C 2.197 179.714 177.584 -0.111 0.000 1.181 276 A CA 1.708 53.674 52.037 -0.120 0.000 0.620 276 A CB -0.844 18.082 19.000 -0.123 0.000 0.819 276 A HN 0.398 nan 8.150 nan 0.000 0.442 277 V N -0.174 119.683 119.914 -0.094 0.000 2.515 277 V HA -0.195 3.925 4.120 0.000 0.000 0.250 277 V C 2.987 179.030 176.094 -0.085 0.000 1.058 277 V CA 1.669 63.920 62.300 -0.082 0.000 1.064 277 V CB -1.058 30.726 31.823 -0.066 0.000 0.675 277 V HN 0.606 nan 8.190 nan 0.000 0.461 278 A N 0.154 122.920 122.820 -0.089 0.000 1.933 278 A HA -0.094 4.226 4.320 0.000 0.000 0.218 278 A C 2.438 179.962 177.584 -0.099 0.000 1.175 278 A CA 1.910 53.895 52.037 -0.087 0.000 0.628 278 A CB -0.690 18.258 19.000 -0.086 0.000 0.814 278 A HN 0.551 nan 8.150 nan 0.000 0.444 279 A N -0.093 122.660 122.820 -0.113 0.000 1.933 279 A HA 0.145 4.465 4.320 0.000 0.000 0.218 279 A C 2.478 179.970 177.584 -0.154 0.000 1.175 279 A CA 2.056 54.013 52.037 -0.133 0.000 0.628 279 A CB -0.943 17.972 19.000 -0.142 0.000 0.814 279 A HN 1.043 nan 8.150 nan 0.000 0.444 280 A N -0.316 122.423 122.820 -0.136 0.000 1.933 280 A HA -0.013 4.307 4.320 0.000 0.000 0.218 280 A C 2.159 179.671 177.584 -0.121 0.000 1.175 280 A CA 1.432 53.389 52.037 -0.133 0.000 0.628 280 A CB -0.550 18.394 19.000 -0.093 0.000 0.814 280 A HN 0.474 nan 8.150 nan 0.000 0.444 281 L N -0.675 120.490 121.223 -0.096 0.000 2.046 281 L HA -0.200 4.140 4.340 0.000 0.000 0.208 281 L C 2.591 179.409 176.870 -0.087 0.000 1.077 281 L CA 1.642 56.436 54.840 -0.076 0.000 0.747 281 L CB -0.434 41.588 42.059 -0.062 0.000 0.896 281 L HN 0.354 nan 8.230 nan 0.000 0.432 282 K N 0.167 120.504 120.400 -0.106 0.000 2.057 282 K HA -0.161 4.159 4.320 0.000 0.000 0.207 282 K C 2.073 178.584 176.600 -0.148 0.000 1.049 282 K CA 1.224 57.445 56.287 -0.109 0.000 0.931 282 K CB -0.253 32.180 32.500 -0.112 0.000 0.714 282 K HN 0.276 nan 8.250 nan 0.000 0.440 283 L N 1.032 122.107 121.223 -0.246 0.000 2.141 283 L HA -0.179 4.161 4.340 0.000 0.000 0.209 283 L C 2.226 178.952 176.870 -0.240 0.000 1.094 283 L CA 1.099 55.672 54.840 -0.445 0.000 0.763 283 L CB -0.356 41.202 42.059 -0.836 0.000 0.908 283 L HN 0.241 nan 8.230 nan 0.000 0.437 284 Q N -0.135 119.596 119.800 -0.116 0.000 2.488 284 Q HA -0.157 4.183 4.340 0.000 0.000 0.211 284 Q C 1.564 177.579 176.000 0.026 0.000 0.967 284 Q CA 0.627 56.431 55.803 0.002 0.000 0.926 284 Q CB 0.093 28.829 28.738 -0.003 0.000 0.992 284 Q HN 0.556 nan 8.270 nan 0.000 0.506 285 E N 0.617 120.817 120.200 -0.000 0.000 2.358 285 E HA -0.073 4.277 4.350 0.000 0.000 0.195 285 E C 0.192 176.820 176.600 0.047 0.000 1.010 285 E CA 0.079 56.487 56.400 0.012 0.000 0.856 285 E CB 0.313 30.008 29.700 -0.009 0.000 0.795 285 E HN 0.160 nan 8.360 nan 0.000 0.504 286 D N 0.680 121.137 120.400 0.094 0.000 2.225 286 D HA -0.037 4.603 4.640 0.000 0.000 0.248 286 D C 0.886 177.288 176.300 0.170 0.000 1.096 286 D CA -0.073 54.021 54.000 0.157 0.000 0.863 286 D CB 1.146 42.114 40.800 0.281 0.000 1.156 286 D HN 0.119 nan 8.370 nan 0.000 0.450 287 E N 1.455 121.712 120.200 0.095 0.000 2.160 287 E HA -0.225 4.125 4.350 0.000 0.000 0.195 287 E C 1.361 177.978 176.600 0.027 0.000 0.991 287 E CA 1.307 57.740 56.400 0.055 0.000 0.810 287 E CB -0.221 29.494 29.700 0.025 0.000 0.742 287 E HN 0.383 nan 8.360 nan 0.000 0.466 288 S N 0.303 115.996 115.700 -0.012 0.000 2.442 288 S HA -0.097 4.373 4.470 0.000 0.000 0.236 288 S C 1.432 175.841 174.600 -0.319 0.000 1.007 288 S CA 0.677 58.764 58.200 -0.189 0.000 0.965 288 S CB -0.462 62.557 63.200 -0.302 0.000 0.773 288 S HN 0.309 nan 8.310 nan 0.000 0.504 289 F N 1.830 121.779 119.950 -0.001 0.000 2.727 289 F HA 0.250 4.777 4.527 0.000 0.000 0.302 289 F C 2.305 178.104 175.800 -0.001 0.000 1.097 289 F CA 0.036 58.036 58.000 -0.000 0.000 1.330 289 F CB -0.537 38.461 39.000 -0.003 0.000 1.084 289 F HN 0.098 nan 8.300 nan 0.000 0.578 290 T N -0.147 114.479 114.554 0.121 0.000 2.759 290 T HA -0.212 4.138 4.350 0.000 0.000 0.269 290 T C 1.249 175.980 174.700 0.052 0.000 1.042 290 T CA 1.589 63.734 62.100 0.076 0.000 1.140 290 T CB -0.274 68.620 68.868 0.044 0.000 0.864 290 T HN 0.146 nan 8.240 nan 0.000 0.455 291 N N 0.532 119.250 118.700 0.031 0.000 2.275 291 N HA 0.203 4.943 4.740 0.000 0.000 0.236 291 N C -0.473 175.051 175.510 0.023 0.000 1.154 291 N CA -0.008 53.054 53.050 0.019 0.000 0.866 291 N CB 0.584 39.072 38.487 0.002 0.000 1.093 291 N HN 0.307 nan 8.380 nan 0.000 0.515 292 K N 0.462 120.892 120.400 0.051 0.000 2.130 292 K HA 0.318 4.638 4.320 0.000 0.000 0.268 292 K C -0.576 176.068 176.600 0.074 0.000 0.983 292 K CA -0.747 55.578 56.287 0.064 0.000 0.893 292 K CB 1.018 33.579 32.500 0.102 0.000 1.066 292 K HN 0.027 nan 8.250 nan 0.000 0.450 293 N N 2.929 121.663 118.700 0.057 0.000 2.411 293 N HA 0.201 4.941 4.740 0.000 0.000 0.259 293 N C -0.554 175.001 175.510 0.075 0.000 1.103 293 N CA 0.052 53.132 53.050 0.050 0.000 0.954 293 N CB 0.597 39.099 38.487 0.026 0.000 1.085 293 N HN 0.378 nan 8.380 nan 0.000 0.485 294 I N 2.154 122.766 120.570 0.069 0.000 2.339 294 I HA 0.241 4.411 4.170 0.000 0.000 0.290 294 I C -0.116 176.041 176.117 0.067 0.000 0.994 294 I CA -0.918 60.425 61.300 0.073 0.000 1.191 294 I CB 1.545 39.570 38.000 0.043 0.000 1.343 294 I HN -0.040 nan 8.210 nan 0.000 0.458 295 V N 7.538 127.519 119.914 0.111 0.000 2.370 295 V HA 0.379 4.499 4.120 0.000 0.000 0.279 295 V C 0.056 176.202 176.094 0.088 0.000 1.029 295 V CA -0.542 61.841 62.300 0.139 0.000 0.870 295 V CB 1.836 33.801 31.823 0.236 0.000 0.984 295 V HN 0.407 nan 8.190 nan 0.000 0.451 296 V N 5.742 125.675 119.914 0.031 0.000 2.555 296 V HA 0.492 4.612 4.120 0.000 0.000 0.302 296 V C -0.178 175.907 176.094 -0.015 0.000 1.038 296 V CA -0.736 61.530 62.300 -0.056 0.000 0.887 296 V CB 2.151 33.936 31.823 -0.063 0.000 0.991 296 V HN 0.563 nan 8.190 nan 0.000 0.434 297 I N 5.248 125.778 120.570 -0.066 0.000 2.352 297 I HA 0.309 4.479 4.170 0.000 0.000 0.290 297 I C -0.115 175.990 176.117 -0.020 0.000 1.036 297 I CA -0.049 61.250 61.300 -0.003 0.000 1.336 297 I CB 1.191 39.184 38.000 -0.011 0.000 1.407 297 I HN 0.418 nan 8.210 nan 0.000 0.497 298 L N 9.053 130.282 121.223 0.010 0.000 2.297 298 L HA 0.263 4.603 4.340 0.000 0.000 0.277 298 L C -1.507 175.381 176.870 0.029 0.000 1.040 298 L CA -1.432 53.411 54.840 0.006 0.000 0.867 298 L CB 1.087 43.154 42.059 0.013 0.000 1.244 298 L HN 0.292 nan 8.230 nan 0.000 0.433 299 P HA -0.133 nan 4.420 nan 0.000 0.215 299 P C 0.291 177.647 177.300 0.093 0.000 1.153 299 P CA 1.018 64.149 63.100 0.052 0.000 0.853 299 P CB 0.321 32.045 31.700 0.040 0.000 0.788 300 S N -3.973 111.796 115.700 0.115 0.000 2.688 300 S HA 0.557 5.027 4.470 0.000 0.000 0.275 300 S C -0.698 174.015 174.600 0.187 0.000 1.175 300 S CA -0.776 57.537 58.200 0.188 0.000 0.818 300 S CB 1.381 64.765 63.200 0.306 0.000 1.157 300 S HN -0.046 nan 8.310 nan 0.000 0.482 301 S N -0.927 114.917 115.700 0.241 0.000 2.617 301 S HA 0.596 5.066 4.470 0.000 0.000 0.283 301 S C 1.353 176.151 174.600 0.329 0.000 1.189 301 S CA -0.109 58.214 58.200 0.205 0.000 1.036 301 S CB 0.648 63.931 63.200 0.138 0.000 1.014 301 S HN 1.238 nan 8.310 nan 0.000 0.522 302 G N 1.629 110.591 108.800 0.271 0.000 2.471 302 G HA2 -0.120 3.840 3.960 0.000 0.000 0.219 302 G HA3 -0.120 3.840 3.960 0.000 0.000 0.219 302 G C 1.046 176.225 174.900 0.465 0.000 1.125 302 G CA 0.704 46.051 45.100 0.411 0.000 0.775 302 G HN 0.862 nan 8.290 nan 0.000 0.548 303 E N 0.129 120.478 120.200 0.248 0.000 2.267 303 E HA -0.120 4.230 4.350 0.000 0.000 0.197 303 E C 2.274 178.929 176.600 0.092 0.000 0.998 303 E CA 0.483 56.952 56.400 0.115 0.000 0.830 303 E CB -0.063 29.638 29.700 0.001 0.000 0.751 303 E HN 0.428 nan 8.360 nan 0.000 0.491 304 R N -0.897 119.660 120.500 0.096 0.000 2.320 304 R HA -0.000 4.340 4.340 0.000 0.000 0.211 304 R C -0.068 176.012 176.300 -0.366 0.000 0.931 304 R CA 0.289 56.290 56.100 -0.165 0.000 1.071 304 R CB 0.285 30.410 30.300 -0.291 0.000 1.025 304 R HN 0.204 nan 8.270 nan 0.000 0.495 305 Y N -1.316 119.082 120.300 0.163 0.000 2.738 305 Y HA 0.192 4.742 4.550 0.000 0.000 0.249 305 Y C 0.796 176.902 175.900 0.343 0.000 1.153 305 Y CA -0.481 57.742 58.100 0.204 0.000 1.165 305 Y CB 0.430 38.991 38.460 0.169 0.000 1.235 305 Y HN -0.058 nan 8.280 nan 0.000 0.559 306 L N 0.026 121.465 121.223 0.359 0.000 2.265 306 L HA -0.171 4.169 4.340 0.000 0.000 0.215 306 L C 1.948 179.027 176.870 0.350 0.000 1.117 306 L CA 1.852 56.876 54.840 0.307 0.000 0.782 306 L CB -0.174 41.931 42.059 0.078 0.000 0.914 306 L HN 0.350 nan 8.230 nan 0.000 0.441 307 S N -2.467 113.384 115.700 0.251 0.000 2.572 307 S HA 0.067 4.537 4.470 0.000 0.000 0.228 307 S C 0.789 175.505 174.600 0.192 0.000 0.963 307 S CA -0.135 58.184 58.200 0.198 0.000 0.939 307 S CB -0.442 62.825 63.200 0.112 0.000 0.804 307 S HN 0.419 nan 8.310 nan 0.000 0.480 308 T N -2.270 112.430 114.554 0.244 0.000 2.893 308 T HA 0.775 5.125 4.350 0.000 0.000 0.279 308 T C 1.468 176.234 174.700 0.110 0.000 0.991 308 T CA -0.218 61.985 62.100 0.171 0.000 0.950 308 T CB 0.942 69.933 68.868 0.204 0.000 1.223 308 T HN 0.163 nan 8.240 nan 0.000 0.585 309 A N -0.087 122.756 122.820 0.039 0.000 2.076 309 A HA 0.034 4.354 4.320 0.000 0.000 0.220 309 A C 2.275 179.791 177.584 -0.114 0.000 1.160 309 A CA 1.203 53.226 52.037 -0.023 0.000 0.653 309 A CB -1.242 17.740 19.000 -0.031 0.000 0.801 309 A HN 0.856 nan 8.150 nan 0.000 0.455 310 L N -2.059 119.051 121.223 -0.188 0.000 2.129 310 L HA -0.196 4.144 4.340 0.000 0.000 0.212 310 L C 1.402 177.837 176.870 -0.726 0.000 1.087 310 L CA 1.755 56.296 54.840 -0.498 0.000 0.757 310 L CB -0.172 41.474 42.059 -0.689 0.000 0.896 310 L HN 0.551 nan 8.230 nan 0.000 0.434 311 F N -2.607 117.222 119.950 -0.202 0.000 2.746 311 F HA 0.290 4.817 4.527 0.000 0.000 0.320 311 F C 1.893 177.447 175.800 -0.410 0.000 1.097 311 F CA 0.285 58.009 58.000 -0.460 0.000 1.195 311 F CB -0.249 38.212 39.000 -0.899 0.000 1.056 311 F HN -0.087 nan 8.300 nan 0.000 0.562 312 A N 0.371 123.159 122.820 -0.053 0.000 2.032 312 A HA -0.304 4.016 4.320 0.000 0.000 0.221 312 A C 1.838 179.403 177.584 -0.032 0.000 1.165 312 A CA 2.530 54.562 52.037 -0.009 0.000 0.645 312 A CB -0.765 18.238 19.000 0.006 0.000 0.807 312 A HN 0.452 nan 8.150 nan 0.000 0.453 313 D N -0.993 119.363 120.400 -0.074 0.000 2.137 313 D HA -0.030 4.610 4.640 0.000 0.000 0.202 313 D C 1.825 178.090 176.300 -0.057 0.000 0.970 313 D CA 0.837 54.801 54.000 -0.059 0.000 0.837 313 D CB -0.109 40.645 40.800 -0.076 0.000 0.981 313 D HN 0.380 nan 8.370 nan 0.000 0.475 314 L N -0.494 120.653 121.223 -0.128 0.000 2.095 314 L HA 0.105 4.445 4.340 0.000 0.000 0.204 314 L C 0.306 177.185 176.870 0.015 0.000 1.080 314 L CA 0.181 54.953 54.840 -0.114 0.000 0.759 314 L CB -0.094 41.843 42.059 -0.204 0.000 0.914 314 L HN 0.041 nan 8.230 nan 0.000 0.439 315 F N 0.066 120.061 119.950 0.075 0.000 2.456 315 F HA 0.091 4.618 4.527 0.000 0.000 0.358 315 F C 1.166 176.979 175.800 0.021 0.000 1.095 315 F CA -0.831 57.188 58.000 0.032 0.000 1.216 315 F CB 0.824 39.834 39.000 0.016 0.000 1.125 315 F HN 0.046 nan 8.300 nan 0.000 0.549 316 T N -1.427 113.260 114.554 0.223 0.000 2.855 316 T HA 0.215 4.565 4.350 0.000 0.000 0.275 316 T C 1.061 175.801 174.700 0.067 0.000 1.022 316 T CA -0.725 61.443 62.100 0.112 0.000 0.977 316 T CB 0.911 69.827 68.868 0.080 0.000 1.559 316 T HN 0.428 nan 8.240 nan 0.000 0.600 317 E N 0.315 120.537 120.200 0.036 0.000 2.106 317 E HA -0.104 4.246 4.350 0.000 0.000 0.192 317 E C 1.948 178.541 176.600 -0.011 0.000 0.984 317 E CA 1.055 57.462 56.400 0.012 0.000 0.806 317 E CB -0.354 29.351 29.700 0.010 0.000 0.750 317 E HN 0.730 nan 8.360 nan 0.000 0.458 318 K N 0.944 121.337 120.400 -0.012 0.000 2.209 318 K HA -0.171 4.149 4.320 0.000 0.000 0.204 318 K C 1.174 177.726 176.600 -0.080 0.000 1.048 318 K CA 1.287 57.554 56.287 -0.034 0.000 0.940 318 K CB 0.203 32.692 32.500 -0.018 0.000 0.729 318 K HN -0.072 nan 8.250 nan 0.000 0.451 319 E N -0.342 119.788 120.200 -0.117 0.000 2.431 319 E HA 0.087 4.437 4.350 0.000 0.000 0.200 319 E C 1.422 177.860 176.600 -0.269 0.000 0.995 319 E CA 0.169 56.411 56.400 -0.264 0.000 0.915 319 E CB 0.374 29.772 29.700 -0.503 0.000 0.930 319 E HN 0.204 nan 8.360 nan 0.000 0.496 320 L N 0.013 121.148 121.223 -0.147 0.000 2.253 320 L HA 0.148 4.488 4.340 0.000 0.000 0.205 320 L C 0.607 177.436 176.870 -0.069 0.000 1.078 320 L CA 0.554 55.336 54.840 -0.097 0.000 0.805 320 L CB 0.159 42.206 42.059 -0.021 0.000 0.963 320 L HN -0.003 nan 8.230 nan 0.000 0.459 321 Q N 0.091 119.858 119.800 -0.055 0.000 2.309 321 Q HA 0.308 4.648 4.340 0.000 0.000 0.264 321 Q C -0.766 175.205 176.000 -0.049 0.000 1.008 321 Q CA -0.603 55.175 55.803 -0.042 0.000 0.853 321 Q CB 2.420 31.143 28.738 -0.025 0.000 1.314 321 Q HN -0.018 nan 8.270 nan 0.000 0.448 322 Q N 0.000 119.774 119.800 -0.044 0.000 2.315 322 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 322 Q CA 0.000 55.777 55.803 -0.043 0.000 1.022 322 Q CB 0.000 28.716 28.738 -0.037 0.000 1.108 322 Q HN 0.000 nan 8.270 nan 0.000 0.481