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 3cc2_1_N DATA FIRST_RESID 1 DATA SEQUENCE ATGPRYKVPM RRRREARTDY HQRLRLLKSG KPRLVARKSN KHVRAQLVTL DATA SEQUENCE GPNGDDTLAS AHSSDLAEYG WEAPTGNMPS AYLTGLLAGL RAQEAGVEEA DATA SEQUENCE VLDIGLNSPT PGSKVFAIQE GAIDAGLDIP HNDDVLADWQ RTRGAHIAEY DATA SEQUENCE DEQLEEPLYS GDFDAADLPE HFDELRETLL DGDIEL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.345 177.584 -0.398 0.000 1.274 1 A CA 0.000 51.762 52.037 -0.459 0.000 0.836 1 A CB 0.000 18.619 19.000 -0.635 0.000 0.831 2 T N 0.183 114.411 114.554 -0.544 0.000 2.978 2 T HA 0.457 4.807 4.350 0.000 0.000 0.262 2 T C 0.937 175.597 174.700 -0.067 0.000 1.063 2 T CA 1.529 63.495 62.100 -0.224 0.000 1.140 2 T CB 0.185 68.974 68.868 -0.131 0.000 0.886 2 T HN 1.498 nan 8.240 nan 0.000 0.470 3 G N 0.436 109.234 108.800 -0.003 0.000 2.489 3 G HA2 0.421 4.381 3.960 0.000 0.000 0.305 3 G HA3 0.421 4.381 3.960 0.000 0.000 0.305 3 G C -2.450 172.494 174.900 0.075 0.000 1.311 3 G CA -0.816 44.306 45.100 0.037 0.000 0.813 3 G HN -0.210 nan 8.290 nan 0.000 0.480 4 P HA 0.018 nan 4.420 nan 0.000 0.218 4 P C 1.599 178.937 177.300 0.062 0.000 1.149 4 P CA 0.735 63.865 63.100 0.050 0.000 0.817 4 P CB 0.264 31.983 31.700 0.031 0.000 0.785 5 R N -2.081 118.462 120.500 0.072 0.000 2.276 5 R HA 0.032 4.372 4.340 0.000 0.000 0.196 5 R C 0.436 176.777 176.300 0.069 0.000 0.961 5 R CA -0.238 55.896 56.100 0.056 0.000 1.024 5 R CB -0.336 29.988 30.300 0.041 0.000 0.940 5 R HN 0.135 nan 8.270 nan 0.000 0.480 6 Y N 1.742 122.041 120.300 -0.003 0.000 2.610 6 Y HA -0.044 4.506 4.550 0.000 0.000 0.332 6 Y C -0.233 175.664 175.900 -0.005 0.000 1.201 6 Y CA 0.198 58.296 58.100 -0.003 0.000 1.465 6 Y CB 0.524 38.983 38.460 -0.002 0.000 1.283 6 Y HN -0.235 nan 8.280 nan 0.000 0.563 7 K N 5.152 125.217 120.400 -0.559 0.000 2.316 7 K HA 0.444 4.764 4.320 0.000 0.000 0.267 7 K C -1.962 174.444 176.600 -0.323 0.000 1.025 7 K CA -0.479 55.611 56.287 -0.329 0.000 0.896 7 K CB 0.509 32.848 32.500 -0.269 0.000 1.124 7 K HN 0.431 nan 8.250 nan 0.000 0.451 8 V N 7.384 127.283 119.914 -0.024 0.000 2.407 8 V HA 0.358 4.478 4.120 0.000 0.000 0.278 8 V C -1.871 174.227 176.094 0.007 0.000 1.037 8 V CA -1.806 60.542 62.300 0.082 0.000 0.900 8 V CB 0.936 32.847 31.823 0.147 0.000 0.983 8 V HN 0.819 nan 8.190 nan 0.000 0.459 9 P HA 0.142 nan 4.420 nan 0.000 0.270 9 P C 0.095 177.385 177.300 -0.017 0.000 1.227 9 P CA -0.210 62.881 63.100 -0.014 0.000 0.788 9 P CB 0.382 32.091 31.700 0.015 0.000 0.926 10 M N 1.075 120.638 119.600 -0.063 0.000 2.250 10 M HA 0.033 4.513 4.480 0.000 0.000 0.325 10 M C 2.007 178.318 176.300 0.018 0.000 1.084 10 M CA 0.402 55.657 55.300 -0.075 0.000 1.161 10 M CB 0.224 32.673 32.600 -0.251 0.000 1.481 10 M HN 0.381 nan 8.290 nan 0.000 0.449 11 R N 1.462 121.984 120.500 0.037 0.000 2.112 11 R HA -0.177 4.163 4.340 0.000 0.000 0.242 11 R C 1.741 178.101 176.300 0.100 0.000 1.137 11 R CA 2.036 58.174 56.100 0.063 0.000 0.944 11 R CB -0.046 30.287 30.300 0.055 0.000 0.857 11 R HN 0.596 nan 8.270 nan 0.000 0.435 12 R N -0.344 120.255 120.500 0.164 0.000 2.328 12 R HA -0.104 4.236 4.340 0.000 0.000 0.207 12 R C 2.072 178.495 176.300 0.204 0.000 1.056 12 R CA 0.719 56.927 56.100 0.180 0.000 1.016 12 R CB -0.083 30.328 30.300 0.185 0.000 0.872 12 R HN 0.081 nan 8.270 nan 0.000 0.471 13 R N 1.186 121.819 120.500 0.223 0.000 2.112 13 R HA 0.051 4.392 4.340 0.000 0.000 0.216 13 R C 1.865 178.226 176.300 0.102 0.000 1.080 13 R CA 1.104 57.312 56.100 0.180 0.000 0.996 13 R CB 0.003 30.395 30.300 0.152 0.000 0.902 13 R HN 0.023 nan 8.270 nan 0.000 0.449 14 R N 0.507 121.056 120.500 0.082 0.000 2.070 14 R HA -0.071 4.269 4.340 0.000 0.000 0.233 14 R C 1.966 178.300 176.300 0.056 0.000 1.137 14 R CA 1.901 58.038 56.100 0.063 0.000 0.945 14 R CB -0.361 29.974 30.300 0.057 0.000 0.845 14 R HN 0.352 nan 8.270 nan 0.000 0.430 15 E N 0.419 120.653 120.200 0.058 0.000 2.401 15 E HA -0.052 4.298 4.350 0.000 0.000 0.199 15 E C 0.353 176.977 176.600 0.040 0.000 1.023 15 E CA 0.458 56.885 56.400 0.045 0.000 0.859 15 E CB 0.028 29.753 29.700 0.043 0.000 0.780 15 E HN 0.414 nan 8.360 nan 0.000 0.523 16 A N 1.126 123.975 122.820 0.049 0.000 2.739 16 A HA -0.293 4.027 4.320 0.000 0.000 0.296 16 A C 1.031 178.629 177.584 0.023 0.000 1.488 16 A CA 1.276 53.337 52.037 0.040 0.000 0.746 16 A CB -1.725 17.294 19.000 0.031 0.000 1.047 16 A HN 0.405 nan 8.150 nan 0.000 0.477 17 R N -1.250 119.261 120.500 0.019 0.000 2.412 17 R HA 0.144 4.485 4.340 0.000 0.000 0.212 17 R C -0.091 176.180 176.300 -0.048 0.000 0.878 17 R CA 0.864 56.959 56.100 -0.008 0.000 1.022 17 R CB 0.507 30.805 30.300 -0.004 0.000 1.265 17 R HN 0.453 nan 8.270 nan 0.000 0.620 18 T N 1.434 115.945 114.554 -0.070 0.000 2.809 18 T HA 0.121 4.471 4.350 0.000 0.000 0.284 18 T C -1.184 173.401 174.700 -0.191 0.000 0.992 18 T CA -0.611 61.357 62.100 -0.220 0.000 0.957 18 T CB 2.204 70.775 68.868 -0.495 0.000 0.942 18 T HN -0.070 nan 8.240 nan 0.000 0.439 19 D N 2.276 122.586 120.400 -0.149 0.000 2.441 19 D HA 0.132 4.772 4.640 0.000 0.000 0.221 19 D C 0.322 176.582 176.300 -0.066 0.000 1.156 19 D CA -0.364 53.619 54.000 -0.028 0.000 0.896 19 D CB 0.370 41.172 40.800 0.004 0.000 1.028 19 D HN 0.524 nan 8.370 nan 0.000 0.509 20 Y N 1.948 122.272 120.300 0.040 0.000 2.333 20 Y HA -0.164 4.386 4.550 0.000 0.000 0.290 20 Y C 2.382 178.252 175.900 -0.049 0.000 1.144 20 Y CA 1.027 59.119 58.100 -0.013 0.000 1.228 20 Y CB 0.051 38.484 38.460 -0.045 0.000 0.985 20 Y HN 0.617 nan 8.280 nan 0.000 0.542 21 H N -0.675 118.473 119.070 0.130 0.000 2.363 21 H HA -0.164 4.392 4.556 0.000 0.000 0.301 21 H C 2.092 177.445 175.328 0.042 0.000 1.074 21 H CA 1.667 57.760 56.048 0.076 0.000 1.354 21 H CB -0.021 29.774 29.762 0.055 0.000 1.397 21 H HN 0.441 nan 8.280 nan 0.000 0.516 22 Q N 1.109 120.989 119.800 0.133 0.000 2.123 22 Q HA -0.136 4.204 4.340 0.000 0.000 0.199 22 Q C 2.454 178.467 176.000 0.022 0.000 0.966 22 Q CA 0.925 56.765 55.803 0.063 0.000 0.845 22 Q CB 0.177 28.936 28.738 0.035 0.000 0.907 22 Q HN 0.245 nan 8.270 nan 0.000 0.439 23 R N 0.031 120.524 120.500 -0.012 0.000 2.083 23 R HA -0.191 4.149 4.340 0.000 0.000 0.237 23 R C 2.301 178.598 176.300 -0.006 0.000 1.137 23 R CA 1.433 57.508 56.100 -0.042 0.000 0.951 23 R CB -0.410 29.815 30.300 -0.125 0.000 0.851 23 R HN 0.327 nan 8.270 nan 0.000 0.434 24 L N 1.126 122.357 121.223 0.013 0.000 2.012 24 L HA -0.144 4.196 4.340 0.000 0.000 0.210 24 L C 2.154 179.033 176.870 0.015 0.000 1.073 24 L CA 1.882 56.730 54.840 0.013 0.000 0.748 24 L CB -0.525 41.532 42.059 -0.003 0.000 0.891 24 L HN 0.103 nan 8.230 nan 0.000 0.431 25 R N -1.308 119.207 120.500 0.025 0.000 2.105 25 R HA -0.160 4.180 4.340 0.000 0.000 0.239 25 R C 2.089 178.400 176.300 0.018 0.000 1.135 25 R CA 1.313 57.429 56.100 0.027 0.000 0.967 25 R CB -0.473 29.851 30.300 0.039 0.000 0.861 25 R HN 0.269 nan 8.270 nan 0.000 0.442 26 L N 0.372 121.604 121.223 0.014 0.000 2.027 26 L HA -0.090 4.250 4.340 0.000 0.000 0.206 26 L C 1.885 178.758 176.870 0.006 0.000 1.074 26 L CA 1.642 56.487 54.840 0.008 0.000 0.745 26 L CB -0.612 41.447 42.059 -0.001 0.000 0.898 26 L HN 0.205 nan 8.230 nan 0.000 0.433 27 L N -1.072 120.153 121.223 0.004 0.000 2.362 27 L HA -0.192 4.148 4.340 0.000 0.000 0.219 27 L C 2.246 179.119 176.870 0.006 0.000 1.134 27 L CA 0.667 55.509 54.840 0.004 0.000 0.807 27 L CB -0.510 41.552 42.059 0.005 0.000 0.927 27 L HN 0.271 nan 8.230 nan 0.000 0.447 28 K N 0.094 120.499 120.400 0.007 0.000 2.283 28 K HA -0.108 4.212 4.320 0.000 0.000 0.202 28 K C 2.299 178.902 176.600 0.005 0.000 1.048 28 K CA 1.422 57.714 56.287 0.007 0.000 0.948 28 K CB -0.043 32.463 32.500 0.009 0.000 0.742 28 K HN 0.381 nan 8.250 nan 0.000 0.458 29 S N -0.353 115.350 115.700 0.006 0.000 2.447 29 S HA -0.042 4.428 4.470 0.000 0.000 0.233 29 S C 1.709 176.311 174.600 0.003 0.000 1.006 29 S CA 0.903 59.105 58.200 0.004 0.000 0.957 29 S CB -0.269 62.935 63.200 0.006 0.000 0.773 29 S HN 0.447 nan 8.310 nan 0.000 0.507 30 G N 1.021 109.823 108.800 0.003 0.000 2.184 30 G HA2 -0.298 3.662 3.960 0.000 0.000 0.264 30 G HA3 -0.298 3.662 3.960 0.000 0.000 0.264 30 G C 0.055 174.955 174.900 0.002 0.000 0.975 30 G CA 0.667 45.768 45.100 0.002 0.000 0.642 30 G HN 0.634 nan 8.290 nan 0.000 0.536 31 K N 0.767 121.169 120.400 0.002 0.000 2.087 31 K HA 0.514 4.834 4.320 0.000 0.000 0.255 31 K C -2.424 174.177 176.600 0.001 0.000 0.988 31 K CA -1.935 54.353 56.287 0.002 0.000 0.915 31 K CB 0.953 33.455 32.500 0.004 0.000 1.043 31 K HN -0.006 nan 8.250 nan 0.000 0.457 32 P HA 0.113 nan 4.420 nan 0.000 0.272 32 P C -0.915 176.384 177.300 -0.002 0.000 1.223 32 P CA -0.138 62.961 63.100 -0.002 0.000 0.784 32 P CB 0.591 32.289 31.700 -0.004 0.000 0.923 33 R N 1.404 121.901 120.500 -0.005 0.000 2.368 33 R HA 0.406 4.747 4.340 0.000 0.000 0.302 33 R C -0.515 175.780 176.300 -0.008 0.000 1.002 33 R CA -0.947 55.150 56.100 -0.005 0.000 0.929 33 R CB 0.586 30.880 30.300 -0.010 0.000 1.073 33 R HN 0.351 nan 8.270 nan 0.000 0.464 34 L N 4.647 125.868 121.223 -0.005 0.000 2.315 34 L HA 0.203 4.543 4.340 0.000 0.000 0.278 34 L C -0.823 176.039 176.870 -0.014 0.000 1.088 34 L CA -0.240 54.594 54.840 -0.010 0.000 0.899 34 L CB 1.121 43.178 42.059 -0.004 0.000 1.277 34 L HN 0.321 nan 8.230 nan 0.000 0.431 35 V N 5.685 125.586 119.914 -0.021 0.000 2.381 35 V HA 0.383 4.503 4.120 0.000 0.000 0.257 35 V C 0.885 176.958 176.094 -0.035 0.000 1.057 35 V CA 0.013 62.297 62.300 -0.028 0.000 1.013 35 V CB 0.152 31.959 31.823 -0.027 0.000 1.069 35 V HN 0.874 nan 8.190 nan 0.000 0.484 36 A N 7.728 130.524 122.820 -0.041 0.000 2.252 36 A HA 0.789 5.109 4.320 0.000 0.000 0.309 36 A C 0.053 177.601 177.584 -0.061 0.000 1.285 36 A CA -0.610 51.395 52.037 -0.055 0.000 0.900 36 A CB 0.297 19.260 19.000 -0.061 0.000 1.157 36 A HN 0.651 nan 8.150 nan 0.000 0.536 37 R N 2.029 122.493 120.500 -0.060 0.000 2.744 37 R HA 0.542 4.883 4.340 0.000 0.000 0.279 37 R C -0.852 175.412 176.300 -0.059 0.000 0.977 37 R CA -0.505 55.563 56.100 -0.054 0.000 0.906 37 R CB 2.182 32.459 30.300 -0.037 0.000 1.197 37 R HN 0.814 nan 8.270 nan 0.000 0.463 38 K N 0.142 120.513 120.400 -0.049 0.000 2.295 38 K HA 0.621 4.941 4.320 0.000 0.000 0.239 38 K C -0.345 176.245 176.600 -0.017 0.000 0.991 38 K CA -0.703 55.559 56.287 -0.042 0.000 0.845 38 K CB 2.214 34.688 32.500 -0.044 0.000 1.197 38 K HN 0.456 nan 8.250 nan 0.000 0.441 39 S N -0.502 115.196 115.700 -0.004 0.000 2.651 39 S HA 0.234 4.704 4.470 0.000 0.000 0.279 39 S C 0.136 174.738 174.600 0.004 0.000 1.148 39 S CA -0.713 57.501 58.200 0.022 0.000 0.837 39 S CB 1.149 64.397 63.200 0.080 0.000 1.138 39 S HN 0.629 nan 8.310 nan 0.000 0.478 40 N N 1.288 119.992 118.700 0.006 0.000 2.205 40 N HA -0.001 4.739 4.740 0.000 0.000 0.186 40 N C 0.933 176.415 175.510 -0.047 0.000 1.015 40 N CA 1.303 54.346 53.050 -0.012 0.000 0.862 40 N CB -0.099 38.386 38.487 -0.003 0.000 0.986 40 N HN 0.538 nan 8.380 nan 0.000 0.429 41 K N -1.369 118.983 120.400 -0.079 0.000 2.391 41 K HA 0.147 4.467 4.320 0.000 0.000 0.197 41 K C 0.058 176.388 176.600 -0.450 0.000 1.087 41 K CA 0.148 56.285 56.287 -0.250 0.000 1.012 41 K CB 0.798 33.118 32.500 -0.299 0.000 0.925 41 K HN 0.178 nan 8.250 nan 0.000 0.547 42 H N -0.752 118.312 119.070 -0.010 0.000 2.908 42 H HA 0.439 4.996 4.556 0.000 0.000 0.350 42 H C -1.091 174.139 175.328 -0.163 0.000 1.217 42 H CA -0.803 55.193 56.048 -0.087 0.000 1.168 42 H CB 2.160 31.869 29.762 -0.088 0.000 1.891 42 H HN -0.308 nan 8.280 nan 0.000 0.566 43 V N 1.503 121.350 119.914 -0.112 0.000 2.623 43 V HA 0.305 4.425 4.120 0.000 0.000 0.304 43 V C -0.286 175.645 176.094 -0.271 0.000 1.054 43 V CA -0.678 61.531 62.300 -0.151 0.000 0.882 43 V CB 2.499 34.268 31.823 -0.091 0.000 1.002 43 V HN 0.635 nan 8.190 nan 0.000 0.424 44 R N 3.981 124.357 120.500 -0.208 0.000 2.637 44 R HA 0.887 5.227 4.340 0.000 0.000 0.291 44 R C -0.838 175.410 176.300 -0.088 0.000 0.963 44 R CA -0.256 55.745 56.100 -0.165 0.000 0.901 44 R CB 1.940 32.181 30.300 -0.099 0.000 1.160 44 R HN 0.806 nan 8.270 nan 0.000 0.457 45 A N 3.866 126.646 122.820 -0.067 0.000 2.359 45 A HA 0.466 4.786 4.320 0.000 0.000 0.303 45 A C -1.365 176.198 177.584 -0.035 0.000 1.066 45 A CA -0.690 51.315 52.037 -0.054 0.000 0.730 45 A CB 1.738 20.696 19.000 -0.069 0.000 1.211 45 A HN 0.766 nan 8.150 nan 0.000 0.439 46 Q N 1.436 121.219 119.800 -0.029 0.000 2.372 46 Q HA 0.486 4.826 4.340 0.000 0.000 0.273 46 Q C -1.403 174.585 176.000 -0.020 0.000 1.078 46 Q CA -0.857 54.934 55.803 -0.020 0.000 0.806 46 Q CB 2.646 31.376 28.738 -0.013 0.000 1.332 46 Q HN 0.540 nan 8.270 nan 0.000 0.435 47 L N 3.159 124.372 121.223 -0.018 0.000 2.272 47 L HA 0.431 4.771 4.340 0.000 0.000 0.284 47 L C -0.863 176.000 176.870 -0.012 0.000 1.045 47 L CA -0.288 54.542 54.840 -0.016 0.000 0.842 47 L CB 0.975 43.024 42.059 -0.017 0.000 1.224 47 L HN 0.453 nan 8.230 nan 0.000 0.430 48 V N 2.535 122.442 119.914 -0.012 0.000 2.435 48 V HA 0.531 4.652 4.120 0.000 0.000 0.290 48 V C 0.486 176.575 176.094 -0.008 0.000 1.030 48 V CA -0.479 61.815 62.300 -0.010 0.000 0.881 48 V CB 1.963 33.778 31.823 -0.012 0.000 0.983 48 V HN 0.717 nan 8.190 nan 0.000 0.445 49 T N 3.718 118.269 114.554 -0.006 0.000 2.950 49 T HA 0.644 4.994 4.350 0.000 0.000 0.288 49 T C -0.706 173.992 174.700 -0.002 0.000 1.035 49 T CA -0.482 61.616 62.100 -0.004 0.000 1.028 49 T CB 1.330 70.196 68.868 -0.003 0.000 1.109 49 T HN 0.392 nan 8.240 nan 0.000 0.514 50 L N 2.324 123.547 121.223 -0.001 0.000 2.397 50 L HA 0.672 5.012 4.340 0.000 0.000 0.271 50 L C 0.601 177.473 176.870 0.003 0.000 1.148 50 L CA 0.608 55.449 54.840 0.002 0.000 0.825 50 L CB 0.745 42.806 42.059 0.003 0.000 1.117 50 L HN 0.792 nan 8.230 nan 0.000 0.456 51 G N 3.271 112.074 108.800 0.005 0.000 2.642 51 G HA2 0.542 4.502 3.960 0.000 0.000 0.293 51 G HA3 0.542 4.502 3.960 0.000 0.000 0.293 51 G C -2.288 172.616 174.900 0.007 0.000 1.341 51 G CA -0.781 44.322 45.100 0.005 0.000 0.916 51 G HN 0.495 nan 8.290 nan 0.000 0.474 52 P HA -0.041 nan 4.420 nan 0.000 0.218 52 P C 0.971 178.276 177.300 0.007 0.000 1.148 52 P CA 0.992 64.096 63.100 0.006 0.000 0.822 52 P CB 0.377 32.080 31.700 0.004 0.000 0.784 53 N N -1.569 117.136 118.700 0.008 0.000 2.177 53 N HA 0.275 5.015 4.740 0.000 0.000 0.218 53 N C 0.718 176.235 175.510 0.012 0.000 1.182 53 N CA 0.602 53.658 53.050 0.009 0.000 0.882 53 N CB 1.645 40.136 38.487 0.007 0.000 1.052 53 N HN 0.132 nan 8.380 nan 0.000 0.519 54 G N 0.187 108.994 108.800 0.012 0.000 2.361 54 G HA2 -0.063 3.897 3.960 0.000 0.000 0.305 54 G HA3 -0.063 3.897 3.960 0.000 0.000 0.305 54 G C -1.898 173.007 174.900 0.009 0.000 1.367 54 G CA -0.860 44.249 45.100 0.014 0.000 0.951 54 G HN -0.112 nan 8.290 nan 0.000 0.615 55 D N 0.359 120.762 120.400 0.006 0.000 2.400 55 D HA 0.381 5.021 4.640 0.000 0.000 0.238 55 D C -0.393 175.907 176.300 0.000 0.000 1.157 55 D CA 0.601 54.602 54.000 0.001 0.000 0.889 55 D CB 0.871 41.669 40.800 -0.004 0.000 1.199 55 D HN 0.266 nan 8.370 nan 0.000 0.436 56 D N 0.440 120.839 120.400 -0.001 0.000 2.492 56 D HA 0.202 4.842 4.640 0.000 0.000 0.248 56 D C -0.600 175.698 176.300 -0.004 0.000 1.101 56 D CA -0.321 53.678 54.000 -0.002 0.000 0.840 56 D CB 1.430 42.229 40.800 -0.001 0.000 1.209 56 D HN 0.022 nan 8.370 nan 0.000 0.524 57 T N 3.158 117.710 114.554 -0.003 0.000 2.727 57 T HA 0.168 4.518 4.350 0.000 0.000 0.298 57 T C 1.540 176.237 174.700 -0.004 0.000 0.942 57 T CA -0.357 61.740 62.100 -0.005 0.000 0.997 57 T CB 0.802 69.668 68.868 -0.004 0.000 0.917 57 T HN 0.113 nan 8.240 nan 0.000 0.487 58 L N 2.482 123.701 121.223 -0.006 0.000 2.375 58 L HA 0.477 4.817 4.340 0.000 0.000 0.215 58 L C 1.168 178.034 176.870 -0.006 0.000 1.108 58 L CA 0.500 55.337 54.840 -0.005 0.000 0.830 58 L CB -0.251 41.804 42.059 -0.006 0.000 0.959 58 L HN 0.744 nan 8.230 nan 0.000 0.457 59 A N -1.515 121.300 122.820 -0.008 0.000 2.594 59 A HA 0.752 5.072 4.320 0.000 0.000 0.296 59 A C -0.675 176.902 177.584 -0.011 0.000 1.061 59 A CA 0.060 52.092 52.037 -0.009 0.000 0.689 59 A CB 1.177 20.168 19.000 -0.014 0.000 1.280 59 A HN -0.008 nan 8.150 nan 0.000 0.406 60 S N -0.309 115.386 115.700 -0.008 0.000 2.615 60 S HA 0.979 5.449 4.470 0.000 0.000 0.269 60 S C -0.756 173.844 174.600 -0.001 0.000 1.161 60 S CA -0.117 58.080 58.200 -0.006 0.000 0.817 60 S CB 1.299 64.503 63.200 0.006 0.000 1.131 60 S HN 2.614 nan 8.310 nan 0.000 0.467 61 A N 1.192 124.013 122.820 0.001 0.000 2.517 61 A HA 0.739 5.059 4.320 0.000 0.000 0.297 61 A C -1.439 176.165 177.584 0.033 0.000 1.050 61 A CA -0.517 51.526 52.037 0.010 0.000 0.694 61 A CB 1.262 20.239 19.000 -0.038 0.000 1.277 61 A HN 0.986 nan 8.150 nan 0.000 0.400 62 H N 1.662 120.706 119.070 -0.044 0.000 2.569 62 H HA 0.428 4.984 4.556 0.000 0.000 0.357 62 H C 1.259 176.558 175.328 -0.047 0.000 1.153 62 H CA 0.320 56.333 56.048 -0.058 0.000 1.193 62 H CB 2.350 32.056 29.762 -0.092 0.000 1.602 62 H HN 0.791 nan 8.280 nan 0.000 0.523 63 S N 2.044 117.656 115.700 -0.147 0.000 2.469 63 S HA -0.199 4.271 4.470 0.000 0.000 0.238 63 S C 1.906 176.631 174.600 0.207 0.000 0.998 63 S CA 1.265 59.481 58.200 0.026 0.000 0.957 63 S CB -0.309 62.919 63.200 0.047 0.000 0.764 63 S HN 0.616 nan 8.310 nan 0.000 0.514 64 S N 3.186 119.086 115.700 0.332 0.000 2.357 64 S HA -0.151 4.320 4.470 0.000 0.000 0.221 64 S C 1.503 176.181 174.600 0.130 0.000 1.031 64 S CA 0.914 59.218 58.200 0.173 0.000 0.982 64 S CB -0.928 62.192 63.200 -0.134 0.000 0.853 64 S HN 0.794 nan 8.310 nan 0.000 0.458 65 D N 0.953 121.421 120.400 0.114 0.000 2.348 65 D HA 0.020 4.660 4.640 0.000 0.000 0.248 65 D C 1.458 177.875 176.300 0.196 0.000 1.142 65 D CA -0.011 54.056 54.000 0.112 0.000 0.904 65 D CB -0.028 40.828 40.800 0.093 0.000 0.901 65 D HN 0.336 nan 8.370 nan 0.000 0.523 66 L N 1.213 122.536 121.223 0.167 0.000 2.162 66 L HA 0.112 4.452 4.340 0.000 0.000 0.205 66 L C 2.502 179.543 176.870 0.286 0.000 1.086 66 L CA 1.098 56.030 54.840 0.153 0.000 0.778 66 L CB -0.629 41.370 42.059 -0.099 0.000 0.928 66 L HN 0.095 nan 8.230 nan 0.000 0.446 67 A N -0.941 122.038 122.820 0.264 0.000 2.024 67 A HA -0.272 4.048 4.320 0.000 0.000 0.220 67 A C 2.232 179.901 177.584 0.141 0.000 1.164 67 A CA 1.661 53.849 52.037 0.251 0.000 0.643 67 A CB -0.694 18.414 19.000 0.180 0.000 0.806 67 A HN 0.579 nan 8.150 nan 0.000 0.451 68 E N -1.538 118.688 120.200 0.043 0.000 2.331 68 E HA -0.216 4.134 4.350 0.000 0.000 0.199 68 E C 0.689 177.049 176.600 -0.399 0.000 1.008 68 E CA 1.205 57.482 56.400 -0.205 0.000 0.843 68 E CB -0.136 29.363 29.700 -0.334 0.000 0.761 68 E HN 0.834 nan 8.360 nan 0.000 0.507 69 Y N -1.421 118.931 120.300 0.087 0.000 2.467 69 Y HA 0.335 4.885 4.550 0.000 0.000 0.250 69 Y C 1.011 176.996 175.900 0.141 0.000 1.155 69 Y CA 0.231 58.385 58.100 0.090 0.000 1.249 69 Y CB 1.783 40.279 38.460 0.059 0.000 1.146 69 Y HN 0.098 nan 8.280 nan 0.000 0.524 70 G N -0.453 108.513 108.800 0.276 0.000 2.337 70 G HA2 -0.204 3.756 3.960 0.000 0.000 0.134 70 G HA3 -0.204 3.756 3.960 0.000 0.000 0.134 70 G C -0.722 174.433 174.900 0.425 0.000 1.052 70 G CA -0.765 44.517 45.100 0.304 0.000 0.737 70 G HN 0.286 nan 8.290 nan 0.000 0.485 71 W N 0.986 122.339 121.300 0.090 0.000 2.376 71 W HA 0.629 5.289 4.660 0.000 0.000 0.312 71 W C 0.220 176.728 176.519 -0.020 0.000 1.060 71 W CA -0.623 56.685 57.345 -0.061 0.000 1.221 71 W CB 1.485 30.898 29.460 -0.077 0.000 1.281 71 W HN 0.288 nan 8.180 nan 0.000 0.456 72 E N 3.381 123.303 120.200 -0.464 0.000 2.562 72 E HA 0.219 4.569 4.350 0.000 0.000 0.214 72 E C 0.290 176.285 176.600 -1.009 0.000 0.979 72 E CA 0.028 56.202 56.400 -0.378 0.000 1.002 72 E CB 0.706 30.455 29.700 0.082 0.000 1.048 72 E HN 0.372 nan 8.360 nan 0.000 0.488 73 A N 1.445 123.219 122.820 -1.744 0.000 2.248 73 A HA 0.598 4.919 4.320 0.000 0.000 0.316 73 A C -2.443 174.731 177.584 -0.683 0.000 1.101 73 A CA -1.317 49.742 52.037 -1.629 0.000 0.875 73 A CB 0.203 18.164 19.000 -1.732 0.000 1.207 73 A HN -0.020 nan 8.150 nan 0.000 0.504 74 P HA 0.144 nan 4.420 nan 0.000 0.271 74 P C 0.447 177.791 177.300 0.073 0.000 1.238 74 P CA 0.545 63.507 63.100 -0.230 0.000 0.794 74 P CB 0.399 31.906 31.700 -0.321 0.000 0.959 75 T N -3.883 110.680 114.554 0.014 0.000 3.200 75 T HA 0.371 4.721 4.350 0.000 0.000 0.284 75 T C 0.820 175.508 174.700 -0.019 0.000 1.009 75 T CA -0.216 61.925 62.100 0.069 0.000 0.907 75 T CB -0.511 68.430 68.868 0.121 0.000 1.120 75 T HN 0.438 nan 8.240 nan 0.000 0.534 76 G N 1.957 110.741 108.800 -0.026 0.000 4.828 76 G HA2 0.484 4.444 3.960 0.000 0.000 0.294 76 G HA3 0.484 4.444 3.960 0.000 0.000 0.294 76 G C -0.449 174.469 174.900 0.030 0.000 1.288 76 G CA -0.834 44.252 45.100 -0.024 0.000 0.987 76 G HN 0.573 nan 8.290 nan 0.000 0.587 77 N N -1.469 117.272 118.700 0.069 0.000 3.038 77 N HA 0.453 5.193 4.740 0.000 0.000 0.307 77 N C 1.285 176.854 175.510 0.099 0.000 1.441 77 N CA -1.085 52.031 53.050 0.110 0.000 0.772 77 N CB 0.667 39.251 38.487 0.162 0.000 1.651 77 N HN -0.234 nan 8.380 nan 0.000 0.593 78 M N -0.814 118.860 119.600 0.124 0.000 2.065 78 M HA -0.010 4.470 4.480 0.000 0.000 0.259 78 M C -0.895 175.430 176.300 0.042 0.000 1.069 78 M CA 1.859 57.196 55.300 0.062 0.000 1.110 78 M CB -2.347 30.258 32.600 0.009 0.000 1.328 78 M HN 0.483 nan 8.290 nan 0.000 0.405 79 P HA -0.084 nan 4.420 nan 0.000 0.217 79 P C 1.904 179.266 177.300 0.103 0.000 1.150 79 P CA 1.405 64.515 63.100 0.018 0.000 0.832 79 P CB -0.061 31.716 31.700 0.130 0.000 0.787 80 S N -0.911 114.817 115.700 0.046 0.000 2.356 80 S HA -0.167 4.304 4.470 0.000 0.000 0.223 80 S C 1.963 176.521 174.600 -0.070 0.000 1.032 80 S CA 1.406 59.543 58.200 -0.104 0.000 1.005 80 S CB -1.031 62.176 63.200 0.012 0.000 0.867 80 S HN 0.060 nan 8.310 nan 0.000 0.449 81 A N 0.236 123.061 122.820 0.009 0.000 1.877 81 A HA -0.099 4.222 4.320 0.000 0.000 0.216 81 A C 2.022 179.629 177.584 0.038 0.000 1.186 81 A CA 1.829 53.870 52.037 0.007 0.000 0.620 81 A CB -1.344 17.669 19.000 0.022 0.000 0.822 81 A HN 0.770 nan 8.150 nan 0.000 0.443 82 Y N 0.587 120.899 120.300 0.020 0.000 2.128 82 Y HA -0.213 4.337 4.550 0.000 0.000 0.284 82 Y C 1.972 177.894 175.900 0.037 0.000 1.154 82 Y CA 2.113 60.265 58.100 0.086 0.000 1.149 82 Y CB -0.315 38.276 38.460 0.219 0.000 0.976 82 Y HN 0.215 nan 8.280 nan 0.000 0.505 83 L N -0.707 120.621 121.223 0.175 0.000 2.131 83 L HA -0.221 4.119 4.340 0.000 0.000 0.210 83 L C 2.296 179.050 176.870 -0.194 0.000 1.092 83 L CA 1.745 56.551 54.840 -0.057 0.000 0.759 83 L CB -0.845 41.086 42.059 -0.214 0.000 0.903 83 L HN 0.233 nan 8.230 nan 0.000 0.435 84 T N -0.547 113.904 114.554 -0.170 0.000 2.904 84 T HA -0.075 4.275 4.350 0.000 0.000 0.267 84 T C 1.868 176.474 174.700 -0.158 0.000 1.059 84 T CA 1.175 63.181 62.100 -0.156 0.000 1.137 84 T CB -0.368 68.421 68.868 -0.131 0.000 0.879 84 T HN 0.549 nan 8.240 nan 0.000 0.467 85 G N 1.451 110.141 108.800 -0.183 0.000 2.394 85 G HA2 -0.095 3.865 3.960 0.000 0.000 0.215 85 G HA3 -0.095 3.865 3.960 0.000 0.000 0.215 85 G C 1.502 176.262 174.900 -0.233 0.000 1.165 85 G CA 0.522 45.507 45.100 -0.192 0.000 0.784 85 G HN 0.407 nan 8.290 nan 0.000 0.535 86 L N 0.223 121.246 121.223 -0.334 0.000 2.046 86 L HA 0.080 4.420 4.340 0.000 0.000 0.208 86 L C 2.495 179.239 176.870 -0.210 0.000 1.077 86 L CA 1.500 56.158 54.840 -0.303 0.000 0.747 86 L CB -0.583 41.265 42.059 -0.352 0.000 0.896 86 L HN 0.182 nan 8.230 nan 0.000 0.432 87 L N -0.023 121.072 121.223 -0.213 0.000 2.017 87 L HA -0.072 4.268 4.340 0.000 0.000 0.208 87 L C 2.507 179.294 176.870 -0.138 0.000 1.073 87 L CA 2.147 56.864 54.840 -0.204 0.000 0.745 87 L CB -1.227 40.699 42.059 -0.222 0.000 0.894 87 L HN 0.292 nan 8.230 nan 0.000 0.432 88 A N -0.608 122.141 122.820 -0.118 0.000 1.902 88 A HA -0.053 4.268 4.320 0.000 0.000 0.217 88 A C 2.346 179.883 177.584 -0.078 0.000 1.181 88 A CA 1.516 53.505 52.037 -0.081 0.000 0.623 88 A CB -1.585 17.371 19.000 -0.073 0.000 0.818 88 A HN 0.529 nan 8.150 nan 0.000 0.443 89 G N -0.159 108.582 108.800 -0.099 0.000 2.418 89 G HA2 -0.176 3.784 3.960 0.000 0.000 0.217 89 G HA3 -0.176 3.784 3.960 0.000 0.000 0.217 89 G C 1.550 176.406 174.900 -0.073 0.000 1.158 89 G CA 1.051 46.100 45.100 -0.085 0.000 0.771 89 G HN 0.433 nan 8.290 nan 0.000 0.545 90 L N -0.391 120.780 121.223 -0.087 0.000 2.083 90 L HA -0.030 4.310 4.340 0.000 0.000 0.209 90 L C 3.154 179.993 176.870 -0.052 0.000 1.083 90 L CA 0.965 55.761 54.840 -0.073 0.000 0.752 90 L CB -0.294 41.708 42.059 -0.096 0.000 0.899 90 L HN 0.159 nan 8.230 nan 0.000 0.433 91 R N -0.279 120.190 120.500 -0.052 0.000 2.115 91 R HA -0.064 4.276 4.340 0.000 0.000 0.226 91 R C 2.415 178.700 176.300 -0.025 0.000 1.100 91 R CA 1.044 57.126 56.100 -0.030 0.000 0.980 91 R CB -0.337 29.948 30.300 -0.024 0.000 0.875 91 R HN 0.333 nan 8.270 nan 0.000 0.445 92 A N 0.947 123.748 122.820 -0.032 0.000 1.873 92 A HA -0.160 4.160 4.320 0.000 0.000 0.215 92 A C 2.023 179.594 177.584 -0.021 0.000 1.186 92 A CA 0.955 52.976 52.037 -0.025 0.000 0.616 92 A CB -0.243 18.739 19.000 -0.030 0.000 0.823 92 A HN 0.160 nan 8.150 nan 0.000 0.442 93 Q N -0.341 119.444 119.800 -0.025 0.000 2.096 93 Q HA -0.183 4.157 4.340 0.000 0.000 0.204 93 Q C 1.888 177.879 176.000 -0.015 0.000 0.982 93 Q CA 1.454 57.244 55.803 -0.020 0.000 0.850 93 Q CB -0.349 28.374 28.738 -0.025 0.000 0.901 93 Q HN 0.619 nan 8.270 nan 0.000 0.422 94 E N 0.151 120.342 120.200 -0.014 0.000 2.153 94 E HA -0.090 4.260 4.350 0.000 0.000 0.194 94 E C 1.517 178.114 176.600 -0.006 0.000 0.988 94 E CA 0.956 57.351 56.400 -0.008 0.000 0.811 94 E CB -0.050 29.646 29.700 -0.006 0.000 0.746 94 E HN 0.295 nan 8.360 nan 0.000 0.466 95 A N -0.424 122.391 122.820 -0.007 0.000 2.238 95 A HA 0.293 4.613 4.320 0.000 0.000 0.208 95 A C 1.587 179.167 177.584 -0.005 0.000 1.177 95 A CA 1.045 53.078 52.037 -0.006 0.000 0.804 95 A CB -0.103 18.893 19.000 -0.006 0.000 0.823 95 A HN 0.261 nan 8.150 nan 0.000 0.482 96 G N -1.700 107.097 108.800 -0.006 0.000 2.157 96 G HA2 -0.190 3.770 3.960 0.000 0.000 0.239 96 G HA3 -0.190 3.770 3.960 0.000 0.000 0.239 96 G C 0.121 175.017 174.900 -0.006 0.000 0.982 96 G CA 0.044 45.141 45.100 -0.006 0.000 0.650 96 G HN 0.753 nan 8.290 nan 0.000 0.527 97 V N 0.866 120.775 119.914 -0.008 0.000 2.455 97 V HA 0.355 4.476 4.120 0.000 0.000 0.273 97 V C 1.183 177.271 176.094 -0.009 0.000 1.045 97 V CA 0.658 62.953 62.300 -0.009 0.000 0.976 97 V CB 1.363 33.180 31.823 -0.011 0.000 0.993 97 V HN 0.474 nan 8.190 nan 0.000 0.475 98 E N 2.978 123.174 120.200 -0.006 0.000 2.330 98 E HA 0.119 4.469 4.350 0.000 0.000 0.200 98 E C 0.246 176.844 176.600 -0.003 0.000 0.922 98 E CA 0.193 56.590 56.400 -0.005 0.000 0.935 98 E CB 0.738 30.436 29.700 -0.003 0.000 0.917 98 E HN 0.913 nan 8.360 nan 0.000 0.491 99 E N 0.243 120.443 120.200 -0.001 0.000 2.393 99 E HA 0.773 5.123 4.350 0.000 0.000 0.273 99 E C -1.153 175.449 176.600 0.004 0.000 0.918 99 E CA -1.176 55.226 56.400 0.004 0.000 0.773 99 E CB 2.548 32.251 29.700 0.006 0.000 1.275 99 E HN 0.014 nan 8.360 nan 0.000 0.451 100 A N 0.993 123.818 122.820 0.009 0.000 2.610 100 A HA 0.582 4.902 4.320 0.000 0.000 0.291 100 A C -1.515 176.080 177.584 0.019 0.000 1.086 100 A CA -0.731 51.311 52.037 0.009 0.000 0.677 100 A CB 1.764 20.765 19.000 0.002 0.000 1.278 100 A HN 0.331 nan 8.150 nan 0.000 0.414 101 V N 1.204 121.128 119.914 0.017 0.000 2.495 101 V HA 0.465 4.585 4.120 0.000 0.000 0.298 101 V C -0.281 175.831 176.094 0.029 0.000 1.031 101 V CA -0.564 61.752 62.300 0.026 0.000 0.871 101 V CB 1.449 33.284 31.823 0.020 0.000 0.988 101 V HN 0.888 nan 8.190 nan 0.000 0.432 102 L N 4.383 125.635 121.223 0.049 0.000 2.433 102 L HA 0.363 4.703 4.340 0.000 0.000 0.275 102 L C -0.107 176.787 176.870 0.040 0.000 1.128 102 L CA 0.695 55.568 54.840 0.055 0.000 0.875 102 L CB 0.308 42.431 42.059 0.106 0.000 1.171 102 L HN 0.736 nan 8.230 nan 0.000 0.463 103 D N 5.229 125.637 120.400 0.013 0.000 2.349 103 D HA 0.189 4.830 4.640 0.000 0.000 0.232 103 D C 0.550 176.838 176.300 -0.020 0.000 1.071 103 D CA -0.356 53.642 54.000 -0.004 0.000 0.832 103 D CB 1.004 41.794 40.800 -0.017 0.000 1.086 103 D HN 0.634 nan 8.370 nan 0.000 0.504 104 I N 1.226 121.779 120.570 -0.028 0.000 3.941 104 I HA 0.427 4.597 4.170 0.000 0.000 0.335 104 I C 1.105 177.186 176.117 -0.059 0.000 1.402 104 I CA -0.247 61.016 61.300 -0.061 0.000 1.112 104 I CB 0.100 38.038 38.000 -0.102 0.000 1.043 104 I HN 0.466 nan 8.210 nan 0.000 0.395 105 G N 3.067 111.838 108.800 -0.048 0.000 2.651 105 G HA2 -0.351 3.609 3.960 0.000 0.000 0.315 105 G HA3 -0.351 3.609 3.960 0.000 0.000 0.315 105 G C 0.405 175.279 174.900 -0.043 0.000 1.258 105 G CA 0.742 45.812 45.100 -0.050 0.000 1.002 105 G HN 0.401 nan 8.290 nan 0.000 0.551 106 L N 1.558 122.757 121.223 -0.040 0.000 2.629 106 L HA 0.251 4.591 4.340 0.000 0.000 0.230 106 L C 1.060 177.908 176.870 -0.037 0.000 1.151 106 L CA -0.193 54.629 54.840 -0.031 0.000 0.924 106 L CB -0.525 41.521 42.059 -0.022 0.000 1.137 106 L HN 0.326 nan 8.230 nan 0.000 0.457 107 N N -0.812 117.855 118.700 -0.055 0.000 2.424 107 N HA 0.169 4.909 4.740 0.000 0.000 0.257 107 N C -0.175 175.290 175.510 -0.075 0.000 1.250 107 N CA -0.047 52.959 53.050 -0.074 0.000 0.946 107 N CB 0.806 39.228 38.487 -0.108 0.000 1.175 107 N HN -0.063 nan 8.380 nan 0.000 0.477 108 S N 0.989 116.641 115.700 -0.081 0.000 2.508 108 S HA 0.284 4.754 4.470 0.000 0.000 0.284 108 S C -2.182 172.357 174.600 -0.102 0.000 1.192 108 S CA -1.001 57.163 58.200 -0.061 0.000 1.070 108 S CB 1.316 64.495 63.200 -0.035 0.000 1.004 108 S HN 0.414 nan 8.310 nan 0.000 0.493 109 P HA 0.123 nan 4.420 nan 0.000 0.249 109 P C -0.552 176.871 177.300 0.205 0.000 1.686 109 P CA -0.016 63.135 63.100 0.083 0.000 0.873 109 P CB -0.740 31.084 31.700 0.206 0.000 1.828 110 T N 2.539 117.130 114.554 0.061 0.000 2.834 110 T HA 0.160 4.510 4.350 0.000 0.000 0.298 110 T C -2.233 172.628 174.700 0.268 0.000 0.966 110 T CA -1.068 61.101 62.100 0.115 0.000 1.141 110 T CB -0.085 68.796 68.868 0.022 0.000 0.905 110 T HN 0.029 nan 8.240 nan 0.000 0.535 111 P HA 0.180 nan 4.420 nan 0.000 0.264 111 P C 1.007 178.418 177.300 0.185 0.000 1.193 111 P CA 0.740 63.973 63.100 0.222 0.000 0.763 111 P CB 0.276 32.032 31.700 0.093 0.000 0.810 112 G N 1.731 110.672 108.800 0.235 0.000 2.148 112 G HA2 -0.255 3.705 3.960 0.000 0.000 0.254 112 G HA3 -0.255 3.705 3.960 0.000 0.000 0.254 112 G C 0.542 175.505 174.900 0.106 0.000 0.981 112 G CA 0.159 45.342 45.100 0.139 0.000 0.670 112 G HN 0.555 nan 8.290 nan 0.000 0.528 113 S N -0.697 115.083 115.700 0.133 0.000 2.626 113 S HA 0.354 4.824 4.470 0.000 0.000 0.257 113 S C 1.605 176.186 174.600 -0.032 0.000 1.288 113 S CA 0.328 58.513 58.200 -0.025 0.000 0.980 113 S CB 0.932 64.032 63.200 -0.167 0.000 0.975 113 S HN 0.407 nan 8.310 nan 0.000 0.577 114 K N 0.620 120.977 120.400 -0.072 0.000 2.155 114 K HA -0.066 4.255 4.320 0.000 0.000 0.203 114 K C 1.980 178.540 176.600 -0.067 0.000 1.052 114 K CA 1.089 57.350 56.287 -0.043 0.000 0.948 114 K CB -0.439 32.038 32.500 -0.038 0.000 0.728 114 K HN 0.550 nan 8.250 nan 0.000 0.448 115 V N -1.491 118.314 119.914 -0.182 0.000 2.515 115 V HA -0.174 3.946 4.120 0.000 0.000 0.250 115 V C 1.843 177.877 176.094 -0.099 0.000 1.058 115 V CA 1.378 63.557 62.300 -0.201 0.000 1.064 115 V CB -0.923 30.708 31.823 -0.320 0.000 0.675 115 V HN 0.145 nan 8.190 nan 0.000 0.461 116 F N 1.083 121.039 119.950 0.011 0.000 2.367 116 F HA 0.222 4.749 4.527 0.000 0.000 0.298 116 F C 2.719 178.542 175.800 0.039 0.000 1.094 116 F CA 0.701 58.714 58.000 0.021 0.000 1.409 116 F CB -0.295 38.721 39.000 0.027 0.000 1.064 116 F HN 0.250 nan 8.300 nan 0.000 0.528 117 A N 0.763 123.708 122.820 0.209 0.000 1.898 117 A HA -0.127 4.193 4.320 0.000 0.000 0.216 117 A C 2.110 179.775 177.584 0.136 0.000 1.181 117 A CA 1.241 53.402 52.037 0.207 0.000 0.620 117 A CB -0.910 18.186 19.000 0.160 0.000 0.819 117 A HN 0.374 nan 8.150 nan 0.000 0.442 118 I N -0.594 120.007 120.570 0.052 0.000 2.286 118 I HA -0.305 3.865 4.170 0.000 0.000 0.248 118 I C 2.816 178.913 176.117 -0.034 0.000 1.115 118 I CA 1.787 63.071 61.300 -0.026 0.000 1.392 118 I CB -0.309 37.667 38.000 -0.039 0.000 1.065 118 I HN 0.544 nan 8.210 nan 0.000 0.418 119 Q N 1.018 120.842 119.800 0.041 0.000 2.050 119 Q HA -0.289 4.051 4.340 0.000 0.000 0.202 119 Q C 2.165 178.156 176.000 -0.014 0.000 0.980 119 Q CA 1.940 57.769 55.803 0.044 0.000 0.840 119 Q CB -0.072 28.758 28.738 0.152 0.000 0.898 119 Q HN 0.474 nan 8.270 nan 0.000 0.424 120 E N -0.865 119.356 120.200 0.035 0.000 2.085 120 E HA -0.181 4.169 4.350 0.000 0.000 0.194 120 E C 1.835 178.385 176.600 -0.083 0.000 0.994 120 E CA 1.160 57.581 56.400 0.034 0.000 0.801 120 E CB -0.332 29.510 29.700 0.237 0.000 0.743 120 E HN 0.536 nan 8.360 nan 0.000 0.453 121 G N 0.744 109.351 108.800 -0.321 0.000 2.459 121 G HA2 -0.304 3.656 3.960 0.000 0.000 0.217 121 G HA3 -0.304 3.656 3.960 0.000 0.000 0.217 121 G C 1.667 176.338 174.900 -0.381 0.000 1.183 121 G CA 1.102 45.729 45.100 -0.787 0.000 0.776 121 G HN 0.427 nan 8.290 nan 0.000 0.552 122 A N 0.613 123.297 122.820 -0.227 0.000 1.933 122 A HA 0.041 4.361 4.320 0.000 0.000 0.218 122 A C 2.418 179.936 177.584 -0.110 0.000 1.175 122 A CA 1.349 53.300 52.037 -0.144 0.000 0.628 122 A CB -0.346 18.598 19.000 -0.093 0.000 0.814 122 A HN 0.404 nan 8.150 nan 0.000 0.444 123 I N -0.174 120.330 120.570 -0.109 0.000 2.226 123 I HA -0.220 3.950 4.170 0.000 0.000 0.245 123 I C 1.638 177.707 176.117 -0.081 0.000 1.100 123 I CA 1.412 62.655 61.300 -0.095 0.000 1.374 123 I CB -0.419 37.480 38.000 -0.169 0.000 1.057 123 I HN 0.226 nan 8.210 nan 0.000 0.413 124 D N 1.048 121.398 120.400 -0.083 0.000 2.264 124 D HA -0.085 4.555 4.640 0.000 0.000 0.208 124 D C 2.167 178.438 176.300 -0.049 0.000 0.966 124 D CA 1.219 55.194 54.000 -0.041 0.000 0.864 124 D CB 0.010 40.836 40.800 0.042 0.000 0.933 124 D HN 0.342 nan 8.370 nan 0.000 0.499 125 A N -0.251 122.520 122.820 -0.082 0.000 2.119 125 A HA 0.278 4.599 4.320 0.000 0.000 0.217 125 A C 1.856 179.409 177.584 -0.051 0.000 1.153 125 A CA 1.635 53.627 52.037 -0.075 0.000 0.692 125 A CB 0.025 18.965 19.000 -0.101 0.000 0.799 125 A HN 0.307 nan 8.150 nan 0.000 0.458 126 G N -2.776 105.998 108.800 -0.044 0.000 2.273 126 G HA2 -0.057 3.903 3.960 0.000 0.000 0.162 126 G HA3 -0.057 3.903 3.960 0.000 0.000 0.162 126 G C -0.235 174.652 174.900 -0.022 0.000 1.006 126 G CA -0.114 44.969 45.100 -0.029 0.000 0.704 126 G HN 0.255 nan 8.290 nan 0.000 0.487 127 L N 2.699 123.905 121.223 -0.028 0.000 2.331 127 L HA 0.444 4.784 4.340 0.000 0.000 0.278 127 L C -0.257 176.614 176.870 0.001 0.000 1.106 127 L CA -0.510 54.320 54.840 -0.016 0.000 0.824 127 L CB 0.959 43.004 42.059 -0.024 0.000 1.142 127 L HN 0.083 nan 8.230 nan 0.000 0.443 128 D N 5.877 126.285 120.400 0.014 0.000 2.339 128 D HA 0.356 4.996 4.640 0.000 0.000 0.241 128 D C -0.235 176.094 176.300 0.049 0.000 1.183 128 D CA 0.293 54.316 54.000 0.037 0.000 0.859 128 D CB 1.057 41.872 40.800 0.025 0.000 1.067 128 D HN 0.290 nan 8.370 nan 0.000 0.484 129 I N 3.253 123.881 120.570 0.096 0.000 2.499 129 I HA 0.193 4.363 4.170 0.000 0.000 0.288 129 I C -2.437 173.781 176.117 0.168 0.000 1.048 129 I CA -2.284 59.078 61.300 0.104 0.000 1.062 129 I CB 2.641 40.691 38.000 0.082 0.000 1.238 129 I HN -0.097 nan 8.210 nan 0.000 0.426 130 P HA 0.056 nan 4.420 nan 0.000 0.262 130 P C -1.022 176.309 177.300 0.052 0.000 1.199 130 P CA 0.611 63.712 63.100 0.002 0.000 0.763 130 P CB 0.136 31.833 31.700 -0.005 0.000 0.790 131 H N 1.526 120.579 119.070 -0.028 0.000 2.947 131 H HA 0.546 5.102 4.556 0.000 0.000 0.290 131 H C -1.404 173.876 175.328 -0.080 0.000 1.430 131 H CA -0.909 55.107 56.048 -0.054 0.000 1.189 131 H CB 1.497 31.232 29.762 -0.045 0.000 1.875 131 H HN 0.176 nan 8.280 nan 0.000 0.568 132 N N 0.520 119.252 118.700 0.053 0.000 2.571 132 N HA 0.071 4.811 4.740 0.000 0.000 0.286 132 N C -0.357 175.159 175.510 0.010 0.000 1.138 132 N CA -0.261 52.771 53.050 -0.029 0.000 0.859 132 N CB 1.607 40.027 38.487 -0.112 0.000 1.414 132 N HN 0.538 nan 8.380 nan 0.000 0.529 133 D N 1.202 121.658 120.400 0.092 0.000 2.149 133 D HA -0.219 4.421 4.640 0.000 0.000 0.194 133 D C 0.547 176.835 176.300 -0.019 0.000 1.001 133 D CA 1.675 55.701 54.000 0.044 0.000 0.849 133 D CB 0.097 40.928 40.800 0.052 0.000 0.939 133 D HN 0.762 nan 8.370 nan 0.000 0.449 134 D N -0.429 119.950 120.400 -0.035 0.000 2.332 134 D HA -0.028 4.612 4.640 0.000 0.000 0.244 134 D C 1.184 177.443 176.300 -0.069 0.000 1.136 134 D CA -0.002 53.975 54.000 -0.039 0.000 0.884 134 D CB 0.324 41.108 40.800 -0.027 0.000 0.906 134 D HN 0.050 nan 8.370 nan 0.000 0.520 135 V N -0.269 119.562 119.914 -0.139 0.000 3.556 135 V HA 0.249 4.369 4.120 0.000 0.000 0.287 135 V C 0.209 176.176 176.094 -0.213 0.000 1.422 135 V CA -0.158 62.001 62.300 -0.234 0.000 1.038 135 V CB 0.056 31.592 31.823 -0.478 0.000 0.850 135 V HN 0.209 nan 8.190 nan 0.000 0.437 136 L N 1.292 122.444 121.223 -0.118 0.000 2.399 136 L HA 0.665 5.005 4.340 0.000 0.000 0.266 136 L C 0.691 177.597 176.870 0.059 0.000 1.114 136 L CA -0.116 54.732 54.840 0.014 0.000 0.804 136 L CB 1.021 43.097 42.059 0.028 0.000 1.146 136 L HN 0.177 nan 8.230 nan 0.000 0.451 137 A N 1.665 124.543 122.820 0.096 0.000 2.445 137 A HA 0.156 4.476 4.320 0.000 0.000 0.242 137 A C -0.070 177.561 177.584 0.078 0.000 1.075 137 A CA -0.580 51.490 52.037 0.056 0.000 0.777 137 A CB 0.043 19.049 19.000 0.011 0.000 1.013 137 A HN 0.828 nan 8.150 nan 0.000 0.493 138 D N 1.429 121.863 120.400 0.056 0.000 2.414 138 D HA -0.134 4.506 4.640 0.000 0.000 0.242 138 D C 1.113 177.508 176.300 0.158 0.000 1.129 138 D CA -0.462 53.598 54.000 0.101 0.000 0.885 138 D CB 0.414 41.254 40.800 0.067 0.000 1.198 138 D HN 0.815 nan 8.370 nan 0.000 0.437 139 W N 1.896 123.169 121.300 -0.046 0.000 2.257 139 W HA -0.356 4.305 4.660 0.000 0.000 0.325 139 W C 1.726 178.186 176.519 -0.098 0.000 1.296 139 W CA 1.187 58.492 57.345 -0.066 0.000 1.297 139 W CB 0.103 29.543 29.460 -0.033 0.000 1.131 139 W HN 0.467 nan 8.180 nan 0.000 0.492 140 Q N -0.171 119.590 119.800 -0.065 0.000 2.096 140 Q HA -0.246 4.095 4.340 0.000 0.000 0.204 140 Q C 2.125 177.989 176.000 -0.226 0.000 0.982 140 Q CA 1.884 57.572 55.803 -0.190 0.000 0.850 140 Q CB -0.889 27.818 28.738 -0.053 0.000 0.901 140 Q HN 0.481 nan 8.270 nan 0.000 0.422 141 R N 0.023 120.426 120.500 -0.163 0.000 2.115 141 R HA -0.085 4.255 4.340 0.000 0.000 0.230 141 R C 1.942 178.075 176.300 -0.279 0.000 1.111 141 R CA 1.569 57.551 56.100 -0.198 0.000 0.976 141 R CB 0.041 30.177 30.300 -0.273 0.000 0.870 141 R HN 0.197 nan 8.270 nan 0.000 0.445 142 T N 0.357 114.689 114.554 -0.369 0.000 2.821 142 T HA -0.068 4.282 4.350 0.000 0.000 0.267 142 T C 1.699 175.788 174.700 -1.019 0.000 1.046 142 T CA 1.146 62.940 62.100 -0.510 0.000 1.139 142 T CB -0.127 68.478 68.868 -0.438 0.000 0.871 142 T HN 0.346 nan 8.240 nan 0.000 0.454 143 R N 0.378 120.147 120.500 -1.219 0.000 2.148 143 R HA 0.083 4.423 4.340 0.000 0.000 0.227 143 R C 1.801 177.707 176.300 -0.656 0.000 1.103 143 R CA 0.935 56.187 56.100 -1.412 0.000 0.983 143 R CB -0.100 29.707 30.300 -0.823 0.000 0.874 143 R HN 0.521 nan 8.270 nan 0.000 0.451 144 G N -1.195 107.429 108.800 -0.294 0.000 2.143 144 G HA2 -0.222 3.738 3.960 0.000 0.000 0.175 144 G HA3 -0.222 3.738 3.960 0.000 0.000 0.175 144 G C 0.737 175.616 174.900 -0.036 0.000 1.004 144 G CA 0.114 45.192 45.100 -0.037 0.000 0.671 144 G HN 0.388 nan 8.290 nan 0.000 0.512 145 A N 0.824 123.646 122.820 0.003 0.000 1.933 145 A HA -0.028 4.292 4.320 0.000 0.000 0.218 145 A C 2.091 179.695 177.584 0.034 0.000 1.175 145 A CA 2.318 54.355 52.037 -0.001 0.000 0.628 145 A CB -0.772 18.217 19.000 -0.018 0.000 0.814 145 A HN 1.295 nan 8.150 nan 0.000 0.444 146 H N -0.913 118.125 119.070 -0.054 0.000 2.456 146 H HA -0.020 4.536 4.556 0.000 0.000 0.296 146 H C 1.869 177.205 175.328 0.013 0.000 1.079 146 H CA 1.439 57.469 56.048 -0.031 0.000 1.322 146 H CB -0.761 28.970 29.762 -0.052 0.000 1.388 146 H HN 0.503 nan 8.280 nan 0.000 0.538 147 I N 0.629 120.867 120.570 -0.553 0.000 2.480 147 I HA -0.044 4.126 4.170 0.000 0.000 0.251 147 I C 2.571 178.618 176.117 -0.116 0.000 1.124 147 I CA 0.848 61.958 61.300 -0.317 0.000 1.444 147 I CB -0.282 37.504 38.000 -0.357 0.000 1.098 147 I HN 0.302 nan 8.210 nan 0.000 0.428 148 A N 0.441 123.193 122.820 -0.112 0.000 1.873 148 A HA -0.217 4.103 4.320 0.000 0.000 0.215 148 A C 2.086 179.641 177.584 -0.048 0.000 1.186 148 A CA 1.594 53.579 52.037 -0.087 0.000 0.616 148 A CB -0.632 18.330 19.000 -0.063 0.000 0.823 148 A HN 0.490 nan 8.150 nan 0.000 0.442 149 E N -1.708 118.487 120.200 -0.008 0.000 2.265 149 E HA -0.192 4.158 4.350 0.000 0.000 0.196 149 E C 1.723 178.371 176.600 0.080 0.000 0.996 149 E CA 1.115 57.529 56.400 0.024 0.000 0.832 149 E CB -0.215 29.507 29.700 0.036 0.000 0.756 149 E HN 0.764 nan 8.360 nan 0.000 0.491 150 Y N 1.704 121.954 120.300 -0.083 0.000 2.286 150 Y HA -0.121 4.429 4.550 0.000 0.000 0.293 150 Y C 1.815 177.663 175.900 -0.087 0.000 1.124 150 Y CA 1.040 59.095 58.100 -0.075 0.000 1.178 150 Y CB -0.035 38.372 38.460 -0.089 0.000 1.010 150 Y HN -0.050 nan 8.280 nan 0.000 0.536 151 D N -0.246 120.058 120.400 -0.160 0.000 2.312 151 D HA -0.154 4.486 4.640 0.000 0.000 0.211 151 D C 1.496 177.693 176.300 -0.172 0.000 0.964 151 D CA 0.647 54.490 54.000 -0.261 0.000 0.877 151 D CB 0.204 40.850 40.800 -0.257 0.000 0.924 151 D HN 0.390 nan 8.370 nan 0.000 0.515 152 E N 0.573 120.714 120.200 -0.100 0.000 2.153 152 E HA -0.117 4.233 4.350 0.000 0.000 0.194 152 E C 0.790 177.349 176.600 -0.068 0.000 0.988 152 E CA 0.823 57.182 56.400 -0.068 0.000 0.811 152 E CB -0.019 29.661 29.700 -0.032 0.000 0.746 152 E HN 0.333 nan 8.360 nan 0.000 0.466 153 Q N 0.441 120.196 119.800 -0.075 0.000 2.938 153 Q HA 0.072 4.412 4.340 0.000 0.000 0.343 153 Q C 0.439 176.361 176.000 -0.130 0.000 1.185 153 Q CA -0.538 55.224 55.803 -0.069 0.000 0.939 153 Q CB 0.213 28.939 28.738 -0.019 0.000 1.480 153 Q HN 0.201 nan 8.270 nan 0.000 0.442 154 L N 1.071 122.220 121.223 -0.123 0.000 1.902 154 L HA -0.243 4.097 4.340 0.000 0.000 0.244 154 L C 1.513 178.320 176.870 -0.106 0.000 1.047 154 L CA 2.541 57.302 54.840 -0.132 0.000 1.218 154 L CB -0.256 41.740 42.059 -0.106 0.000 1.076 154 L HN 0.683 nan 8.230 nan 0.000 0.558 155 E N -2.107 118.047 120.200 -0.078 0.000 4.562 155 E HA -0.254 4.096 4.350 0.000 0.000 0.293 155 E C -0.397 176.168 176.600 -0.058 0.000 0.724 155 E CA 1.385 57.750 56.400 -0.058 0.000 1.636 155 E CB -0.836 28.833 29.700 -0.050 0.000 1.797 155 E HN 0.704 nan 8.360 nan 0.000 0.420 156 E N 0.180 120.333 120.200 -0.077 0.000 2.343 156 E HA 0.304 4.654 4.350 0.000 0.000 0.288 156 E C -2.790 173.754 176.600 -0.093 0.000 0.907 156 E CA -1.804 54.555 56.400 -0.069 0.000 0.792 156 E CB 2.025 31.691 29.700 -0.056 0.000 1.275 156 E HN -0.054 nan 8.360 nan 0.000 0.402 157 P HA -0.089 nan 4.420 nan 0.000 0.261 157 P C 0.473 177.723 177.300 -0.082 0.000 1.183 157 P CA -0.049 63.001 63.100 -0.083 0.000 0.761 157 P CB 0.512 32.190 31.700 -0.037 0.000 0.785 158 L N 4.978 126.105 121.223 -0.160 0.000 2.012 158 L HA -0.100 4.240 4.340 0.000 0.000 0.210 158 L C 0.416 177.341 176.870 0.091 0.000 1.073 158 L CA 1.819 56.570 54.840 -0.149 0.000 0.748 158 L CB -0.816 41.046 42.059 -0.328 0.000 0.891 158 L HN 0.250 nan 8.230 nan 0.000 0.431 159 Y N -0.345 119.949 120.300 -0.011 0.000 2.316 159 Y HA 0.225 4.775 4.550 0.000 0.000 0.331 159 Y C 1.691 177.597 175.900 0.010 0.000 1.083 159 Y CA -0.526 57.586 58.100 0.020 0.000 1.206 159 Y CB 1.010 39.511 38.460 0.069 0.000 1.195 159 Y HN 0.056 nan 8.280 nan 0.000 0.497 160 S N 2.778 118.574 115.700 0.160 0.000 2.336 160 S HA -0.001 4.469 4.470 0.000 0.000 0.214 160 S C 1.180 175.824 174.600 0.074 0.000 1.032 160 S CA 0.866 59.114 58.200 0.081 0.000 1.001 160 S CB -0.651 62.575 63.200 0.044 0.000 0.953 160 S HN 0.938 nan 8.310 nan 0.000 0.430 161 G N 0.804 109.638 108.800 0.057 0.000 2.636 161 G HA2 0.194 4.154 3.960 0.000 0.000 0.246 161 G HA3 0.194 4.154 3.960 0.000 0.000 0.246 161 G C -0.694 174.265 174.900 0.099 0.000 1.216 161 G CA -0.368 44.763 45.100 0.052 0.000 0.854 161 G HN 0.476 nan 8.290 nan 0.000 0.572 162 D N 0.750 121.201 120.400 0.084 0.000 2.468 162 D HA 0.127 4.767 4.640 0.000 0.000 0.218 162 D C 0.238 176.630 176.300 0.154 0.000 1.155 162 D CA -0.473 53.586 54.000 0.098 0.000 0.924 162 D CB 0.528 41.354 40.800 0.043 0.000 1.029 162 D HN 0.143 nan 8.370 nan 0.000 0.515 163 F N 3.489 123.473 119.950 0.057 0.000 2.374 163 F HA 0.098 4.625 4.527 0.000 0.000 0.291 163 F C -0.353 175.471 175.800 0.039 0.000 1.084 163 F CA 0.321 58.347 58.000 0.043 0.000 1.413 163 F CB 0.321 39.376 39.000 0.092 0.000 1.099 163 F HN 0.298 nan 8.300 nan 0.000 0.534 164 D N -1.694 118.621 120.400 -0.142 0.000 2.993 164 D HA 0.296 4.936 4.640 0.000 0.000 0.284 164 D C 0.047 176.257 176.300 -0.149 0.000 1.172 164 D CA -0.044 53.792 54.000 -0.273 0.000 0.729 164 D CB 0.262 40.723 40.800 -0.565 0.000 1.270 164 D HN 0.127 nan 8.370 nan 0.000 0.436 165 A N 0.466 123.194 122.820 -0.154 0.000 1.832 165 A HA 0.469 4.789 4.320 0.000 0.000 0.214 165 A C 2.005 179.483 177.584 -0.177 0.000 1.242 165 A CA 1.981 53.939 52.037 -0.132 0.000 0.603 165 A CB -1.195 17.740 19.000 -0.107 0.000 0.902 165 A HN 1.112 nan 8.150 nan 0.000 0.455 166 A N -0.759 121.959 122.820 -0.169 0.000 2.235 166 A HA 0.320 4.640 4.320 0.000 0.000 0.208 166 A C -0.046 177.427 177.584 -0.186 0.000 1.172 166 A CA 0.691 52.629 52.037 -0.165 0.000 0.786 166 A CB -0.647 18.279 19.000 -0.123 0.000 0.804 166 A HN 0.597 nan 8.150 nan 0.000 0.479 167 D N -2.378 117.883 120.400 -0.232 0.000 10.957 167 D HA -0.155 4.485 4.640 0.000 0.000 0.361 167 D C -0.679 175.548 176.300 -0.123 0.000 3.111 167 D CA 1.135 55.019 54.000 -0.194 0.000 2.605 167 D CB -0.544 40.139 40.800 -0.194 0.000 1.159 167 D HN 0.277 nan 8.370 nan 0.000 0.941 168 L N 0.869 122.094 121.223 0.004 0.000 2.457 168 L HA 0.286 4.626 4.340 0.000 0.000 0.266 168 L C -1.859 175.138 176.870 0.213 0.000 0.979 168 L CA -1.531 53.346 54.840 0.063 0.000 0.857 168 L CB 2.347 44.396 42.059 -0.017 0.000 1.213 168 L HN 0.126 nan 8.230 nan 0.000 0.418 169 P HA -0.003 nan 4.420 nan 0.000 0.241 169 P C 0.775 178.230 177.300 0.257 0.000 1.191 169 P CA 0.535 63.735 63.100 0.166 0.000 0.771 169 P CB 0.499 32.217 31.700 0.029 0.000 0.929 170 E N -1.864 118.459 120.200 0.206 0.000 2.208 170 E HA -0.166 4.184 4.350 0.000 0.000 0.193 170 E C 1.806 178.581 176.600 0.292 0.000 0.988 170 E CA 0.843 57.360 56.400 0.195 0.000 0.828 170 E CB -0.787 28.976 29.700 0.106 0.000 0.763 170 E HN 0.479 nan 8.360 nan 0.000 0.478 171 H N -1.350 117.856 119.070 0.227 0.000 2.423 171 H HA -0.123 4.433 4.556 0.000 0.000 0.297 171 H C 1.781 177.377 175.328 0.447 0.000 1.075 171 H CA 0.867 57.079 56.048 0.274 0.000 1.342 171 H CB 0.036 29.951 29.762 0.254 0.000 1.395 171 H HN 0.243 nan 8.280 nan 0.000 0.530 172 F N 1.799 122.015 119.950 0.442 0.000 2.102 172 F HA -0.220 4.307 4.527 0.000 0.000 0.298 172 F C 1.943 177.870 175.800 0.211 0.000 1.105 172 F CA 1.737 59.949 58.000 0.354 0.000 1.239 172 F CB -0.327 38.775 39.000 0.171 0.000 0.991 172 F HN 0.169 nan 8.300 nan 0.000 0.474 173 D N 0.467 120.947 120.400 0.133 0.000 2.117 173 D HA -0.196 4.444 4.640 0.000 0.000 0.197 173 D C 2.051 178.363 176.300 0.020 0.000 0.987 173 D CA 1.785 55.790 54.000 0.009 0.000 0.829 173 D CB -0.436 40.451 40.800 0.145 0.000 0.961 173 D HN 0.539 nan 8.370 nan 0.000 0.460 174 E N 0.351 120.637 120.200 0.143 0.000 2.058 174 E HA -0.181 4.169 4.350 0.000 0.000 0.194 174 E C 2.153 178.837 176.600 0.140 0.000 0.997 174 E CA 0.489 56.988 56.400 0.165 0.000 0.801 174 E CB -0.079 29.775 29.700 0.258 0.000 0.746 174 E HN 0.099 nan 8.360 nan 0.000 0.450 175 L N 1.403 122.720 121.223 0.158 0.000 2.027 175 L HA -0.135 4.205 4.340 0.000 0.000 0.206 175 L C 2.421 179.250 176.870 -0.069 0.000 1.074 175 L CA 1.706 56.597 54.840 0.085 0.000 0.745 175 L CB -0.450 41.674 42.059 0.108 0.000 0.898 175 L HN -0.058 nan 8.230 nan 0.000 0.433 176 R N -0.409 119.960 120.500 -0.218 0.000 2.080 176 R HA -0.267 4.073 4.340 0.000 0.000 0.236 176 R C 2.256 178.516 176.300 -0.066 0.000 1.137 176 R CA 1.916 57.900 56.100 -0.194 0.000 0.943 176 R CB -0.383 29.710 30.300 -0.345 0.000 0.846 176 R HN 0.472 nan 8.270 nan 0.000 0.431 177 E N -0.119 120.059 120.200 -0.036 0.000 2.130 177 E HA -0.166 4.184 4.350 0.000 0.000 0.196 177 E C 1.600 178.211 176.600 0.019 0.000 0.998 177 E CA 2.413 58.821 56.400 0.012 0.000 0.806 177 E CB -0.273 29.449 29.700 0.036 0.000 0.738 177 E HN 0.394 nan 8.360 nan 0.000 0.459 178 T N 0.525 115.095 114.554 0.027 0.000 2.821 178 T HA -0.052 4.298 4.350 0.000 0.000 0.267 178 T C 1.769 176.472 174.700 0.006 0.000 1.046 178 T CA 1.305 63.433 62.100 0.046 0.000 1.139 178 T CB -0.159 68.767 68.868 0.098 0.000 0.871 178 T HN 0.137 nan 8.240 nan 0.000 0.454 179 L N 0.124 121.317 121.223 -0.051 0.000 2.072 179 L HA 0.040 4.380 4.340 0.000 0.000 0.205 179 L C 2.189 179.021 176.870 -0.063 0.000 1.079 179 L CA 0.608 55.382 54.840 -0.110 0.000 0.752 179 L CB -0.544 41.412 42.059 -0.172 0.000 0.906 179 L HN 0.186 nan 8.230 nan 0.000 0.436 180 L N 0.004 121.208 121.223 -0.032 0.000 2.353 180 L HA -0.104 4.236 4.340 0.000 0.000 0.220 180 L C 0.804 177.671 176.870 -0.005 0.000 1.133 180 L CA 0.987 55.819 54.840 -0.013 0.000 0.798 180 L CB -0.928 41.135 42.059 0.007 0.000 0.922 180 L HN 0.213 nan 8.230 nan 0.000 0.445 181 D N -1.296 119.104 120.400 0.001 0.000 2.414 181 D HA 0.150 4.790 4.640 0.000 0.000 0.242 181 D C 1.582 177.888 176.300 0.009 0.000 1.129 181 D CA 0.715 54.723 54.000 0.012 0.000 0.885 181 D CB 1.221 42.037 40.800 0.026 0.000 1.198 181 D HN 0.097 nan 8.370 nan 0.000 0.437 182 G N 3.147 111.954 108.800 0.012 0.000 2.418 182 G HA2 -0.273 3.687 3.960 0.000 0.000 0.217 182 G HA3 -0.273 3.687 3.960 0.000 0.000 0.217 182 G C 1.037 175.948 174.900 0.018 0.000 1.158 182 G CA 0.711 45.818 45.100 0.011 0.000 0.771 182 G HN 0.631 nan 8.290 nan 0.000 0.545 183 D N 0.368 120.784 120.400 0.026 0.000 2.173 183 D HA -0.141 4.499 4.640 0.000 0.000 0.205 183 D C 1.521 177.850 176.300 0.048 0.000 1.002 183 D CA 0.839 54.860 54.000 0.035 0.000 0.881 183 D CB -0.477 40.346 40.800 0.039 0.000 1.062 183 D HN 0.271 nan 8.370 nan 0.000 0.459 184 I N 1.707 122.318 120.570 0.068 0.000 2.749 184 I HA -0.305 3.865 4.170 0.000 0.000 0.127 184 I C -0.550 175.645 176.117 0.131 0.000 0.884 184 I CA 0.543 61.913 61.300 0.115 0.000 2.784 184 I CB 0.290 38.338 38.000 0.081 0.000 0.569 184 I HN 0.151 nan 8.210 nan 0.000 0.352 185 E N 8.340 128.649 120.200 0.182 0.000 1.858 185 E HA 0.251 4.601 4.350 0.000 0.000 0.267 185 E C 0.002 176.739 176.600 0.228 0.000 1.215 185 E CA -0.360 56.127 56.400 0.146 0.000 0.952 185 E CB 0.494 30.241 29.700 0.078 0.000 1.058 185 E HN 0.435 nan 8.360 nan 0.000 0.407 186 L N 0.000 121.312 121.223 0.149 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.920 54.840 0.133 0.000 0.813 186 L CB 0.000 42.087 42.059 0.046 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502