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 12as_1_A DATA FIRST_RESID 4 DATA SEQUENCE AYIAKQRQIS FVKSHFSRQL EERLGLIEVQ APILSRVGDG TQDNLSGAEK DATA SEQUENCE AVQVKVKALP DAQFEVVHSL AKWKRQTLGQ HDFSAGEGLY THMKALRPDE DATA SEQUENCE DRLSPLHSVY VDQWDWERVM GDGERQFSTL KSTVEAIWAG IKATEAAVSE DATA SEQUENCE EFGLAPFLPD QIHFVHSQEL LSRYPDLDAK GRERAIAKDL GAVFLVGIGG DATA SEQUENCE KLSDGHRHDV RAPDYDDWST PSELGHAGLN GDILVWNPVL EDAFELSSMG DATA SEQUENCE IRVDADTLKH QLALTGDEDR LELEWHQALL RGEMPQTIGG GIGQSRLTML DATA SEQUENCE LLQLPHIGQV QAGVWPAAVR ESVPSLL 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.623 177.584 0.065 0.000 1.274 4 A CA 0.000 52.063 52.037 0.043 0.000 0.836 4 A CB 0.000 19.029 19.000 0.048 0.000 0.831 5 Y N 1.329 121.614 120.300 -0.024 0.000 2.030 5 Y HA -0.337 4.216 4.550 0.006 0.000 0.272 5 Y C 1.823 177.711 175.900 -0.020 0.000 1.185 5 Y CA 3.302 61.390 58.100 -0.020 0.000 1.120 5 Y CB -0.463 37.990 38.460 -0.011 0.000 0.955 5 Y HN 0.626 nan 8.280 nan 0.000 0.495 6 I N 0.626 121.271 120.570 0.124 0.000 2.127 6 I HA -0.343 3.831 4.170 0.006 0.000 0.241 6 I C 2.762 178.839 176.117 -0.067 0.000 1.075 6 I CA 1.720 63.031 61.300 0.020 0.000 1.334 6 I CB -1.418 36.631 38.000 0.081 0.000 1.040 6 I HN 0.323 nan 8.210 nan 0.000 0.405 7 A N 0.515 123.309 122.820 -0.044 0.000 1.859 7 A HA -0.310 4.014 4.320 0.006 0.000 0.217 7 A C 2.432 179.918 177.584 -0.164 0.000 1.198 7 A CA 2.336 54.328 52.037 -0.074 0.000 0.629 7 A CB -0.812 18.158 19.000 -0.050 0.000 0.830 7 A HN 0.393 nan 8.150 nan 0.000 0.446 8 K N -1.278 119.018 120.400 -0.173 0.000 2.113 8 K HA -0.213 4.111 4.320 0.006 0.000 0.208 8 K C 2.293 178.745 176.600 -0.246 0.000 1.047 8 K CA 1.562 57.717 56.287 -0.219 0.000 0.928 8 K CB -0.113 32.286 32.500 -0.167 0.000 0.716 8 K HN 0.397 nan 8.250 nan 0.000 0.446 9 Q N 0.165 119.791 119.800 -0.290 0.000 2.170 9 Q HA -0.128 4.215 4.340 0.006 0.000 0.203 9 Q C 1.946 177.855 176.000 -0.150 0.000 0.976 9 Q CA 1.316 56.949 55.803 -0.284 0.000 0.858 9 Q CB 0.031 28.532 28.738 -0.394 0.000 0.907 9 Q HN 0.294 nan 8.270 nan 0.000 0.433 10 R N -0.051 120.374 120.500 -0.125 0.000 2.140 10 R HA 0.048 4.391 4.340 0.006 0.000 0.213 10 R C 2.148 178.428 176.300 -0.033 0.000 1.059 10 R CA 0.379 56.463 56.100 -0.027 0.000 1.000 10 R CB -0.175 30.132 30.300 0.012 0.000 0.910 10 R HN 0.393 nan 8.270 nan 0.000 0.455 11 Q N 0.848 120.455 119.800 -0.321 0.000 2.014 11 Q HA -0.140 4.204 4.340 0.006 0.000 0.207 11 Q C 2.226 178.144 176.000 -0.138 0.000 0.993 11 Q CA 1.751 57.171 55.803 -0.638 0.000 0.850 11 Q CB -0.261 27.990 28.738 -0.812 0.000 0.916 11 Q HN 0.263 nan 8.270 nan 0.000 0.417 12 I N -0.017 120.488 120.570 -0.108 0.000 2.118 12 I HA -0.339 3.835 4.170 0.006 0.000 0.241 12 I C 2.446 178.607 176.117 0.075 0.000 1.070 12 I CA 1.060 62.351 61.300 -0.016 0.000 1.327 12 I CB -0.387 37.581 38.000 -0.053 0.000 1.034 12 I HN 0.123 nan 8.210 nan 0.000 0.405 13 S N 0.388 116.136 115.700 0.080 0.000 2.370 13 S HA -0.226 4.248 4.470 0.006 0.000 0.226 13 S C 1.879 176.615 174.600 0.227 0.000 1.033 13 S CA 1.634 59.911 58.200 0.128 0.000 1.011 13 S CB -0.449 62.815 63.200 0.107 0.000 0.852 13 S HN 0.449 nan 8.310 nan 0.000 0.457 14 F N 2.150 122.205 119.950 0.175 0.000 2.134 14 F HA -0.107 4.424 4.527 0.006 0.000 0.299 14 F C 2.056 178.021 175.800 0.274 0.000 1.097 14 F CA 1.071 59.224 58.000 0.254 0.000 1.264 14 F CB -0.584 38.660 39.000 0.407 0.000 1.001 14 F HN -0.030 nan 8.300 nan 0.000 0.479 15 V N 1.029 121.082 119.914 0.231 0.000 2.261 15 V HA -0.327 3.797 4.120 0.006 0.000 0.246 15 V C 2.408 178.635 176.094 0.221 0.000 1.047 15 V CA 2.385 64.769 62.300 0.141 0.000 1.015 15 V CB -0.782 31.160 31.823 0.198 0.000 0.642 15 V HN 0.271 nan 8.190 nan 0.000 0.446 16 K N -0.367 120.209 120.400 0.294 0.000 2.209 16 K HA -0.137 4.187 4.320 0.006 0.000 0.204 16 K C 2.482 179.420 176.600 0.565 0.000 1.048 16 K CA 1.536 58.128 56.287 0.508 0.000 0.940 16 K CB -0.239 32.400 32.500 0.232 0.000 0.729 16 K HN 0.364 nan 8.250 nan 0.000 0.451 17 S N -0.056 115.819 115.700 0.291 0.000 2.356 17 S HA -0.133 4.341 4.470 0.006 0.000 0.219 17 S C 1.856 176.528 174.600 0.120 0.000 1.036 17 S CA 0.827 59.157 58.200 0.218 0.000 0.965 17 S CB -0.194 63.084 63.200 0.131 0.000 0.864 17 S HN 0.422 nan 8.310 nan 0.000 0.471 18 H N -0.475 118.504 119.070 -0.152 0.000 2.289 18 H HA -0.136 4.423 4.556 0.006 0.000 0.296 18 H C 1.853 177.088 175.328 -0.155 0.000 1.091 18 H CA 2.344 58.239 56.048 -0.255 0.000 1.274 18 H CB -0.408 29.020 29.762 -0.556 0.000 1.364 18 H HN 0.464 nan 8.280 nan 0.000 0.490 19 F N 0.360 120.287 119.950 -0.038 0.000 2.293 19 F HA -0.129 4.401 4.527 0.006 0.000 0.300 19 F C 2.480 177.983 175.800 -0.495 0.000 1.086 19 F CA 1.202 59.031 58.000 -0.286 0.000 1.375 19 F CB -0.266 38.463 39.000 -0.453 0.000 1.045 19 F HN 0.111 nan 8.300 nan 0.000 0.516 20 S N 0.831 116.504 115.700 -0.045 0.000 2.370 20 S HA -0.254 4.220 4.470 0.006 0.000 0.226 20 S C 2.130 176.561 174.600 -0.283 0.000 1.033 20 S CA 1.583 59.756 58.200 -0.045 0.000 1.011 20 S CB -0.443 63.050 63.200 0.488 0.000 0.852 20 S HN 0.566 nan 8.310 nan 0.000 0.457 21 R N 0.818 121.180 120.500 -0.230 0.000 2.115 21 R HA -0.017 4.326 4.340 0.006 0.000 0.226 21 R C 1.790 177.837 176.300 -0.423 0.000 1.100 21 R CA 1.120 57.052 56.100 -0.280 0.000 0.980 21 R CB -0.355 29.782 30.300 -0.272 0.000 0.875 21 R HN 0.234 nan 8.270 nan 0.000 0.445 22 Q N 1.116 120.580 119.800 -0.561 0.000 2.181 22 Q HA -0.074 4.270 4.340 0.006 0.000 0.205 22 Q C 2.173 177.724 176.000 -0.750 0.000 0.980 22 Q CA 1.154 56.568 55.803 -0.649 0.000 0.862 22 Q CB -0.219 28.037 28.738 -0.804 0.000 0.905 22 Q HN 0.446 nan 8.270 nan 0.000 0.429 23 L N 0.230 120.899 121.223 -0.924 0.000 2.131 23 L HA -0.137 4.206 4.340 0.006 0.000 0.206 23 L C 1.977 178.481 176.870 -0.610 0.000 1.087 23 L CA 1.048 55.347 54.840 -0.901 0.000 0.767 23 L CB -0.139 41.230 42.059 -1.151 0.000 0.917 23 L HN 0.295 nan 8.230 nan 0.000 0.441 24 E N -0.304 119.608 120.200 -0.480 0.000 2.107 24 E HA -0.178 4.175 4.350 0.006 0.000 0.191 24 E C 1.850 178.333 176.600 -0.195 0.000 0.982 24 E CA 0.920 57.175 56.400 -0.243 0.000 0.809 24 E CB 0.136 29.772 29.700 -0.106 0.000 0.756 24 E HN 0.548 nan 8.360 nan 0.000 0.459 25 E N 0.569 120.627 120.200 -0.236 0.000 2.102 25 E HA 0.012 4.366 4.350 0.006 0.000 0.190 25 E C 2.114 178.599 176.600 -0.191 0.000 0.971 25 E CA 0.206 56.496 56.400 -0.183 0.000 0.821 25 E CB 0.105 29.695 29.700 -0.183 0.000 0.777 25 E HN 0.099 nan 8.360 nan 0.000 0.460 26 R N 0.232 120.576 120.500 -0.259 0.000 2.153 26 R HA 0.065 4.409 4.340 0.006 0.000 0.218 26 R C 1.724 177.884 176.300 -0.233 0.000 1.072 26 R CA 0.742 56.695 56.100 -0.245 0.000 0.990 26 R CB 0.173 30.291 30.300 -0.303 0.000 0.889 26 R HN 0.130 nan 8.270 nan 0.000 0.452 27 L N -1.162 119.901 121.223 -0.268 0.000 2.966 27 L HA 0.291 4.635 4.340 0.006 0.000 0.262 27 L C 0.468 177.257 176.870 -0.135 0.000 1.165 27 L CA -0.104 54.594 54.840 -0.236 0.000 0.978 27 L CB 1.263 43.090 42.059 -0.387 0.000 1.337 27 L HN 0.306 nan 8.230 nan 0.000 0.563 28 G N 1.484 110.217 108.800 -0.112 0.000 2.295 28 G HA2 -0.243 3.721 3.960 0.006 0.000 0.287 28 G HA3 -0.243 3.721 3.960 0.006 0.000 0.287 28 G C -0.426 174.491 174.900 0.030 0.000 1.055 28 G CA -0.077 45.004 45.100 -0.032 0.000 0.922 28 G HN 0.055 nan 8.290 nan 0.000 0.503 29 L N 0.325 121.561 121.223 0.022 0.000 2.309 29 L HA 0.755 5.099 4.340 0.006 0.000 0.282 29 L C 0.899 177.929 176.870 0.266 0.000 1.036 29 L CA -1.659 53.273 54.840 0.154 0.000 0.806 29 L CB 1.442 43.597 42.059 0.160 0.000 1.220 29 L HN 0.412 nan 8.230 nan 0.000 0.429 30 I N -1.566 119.175 120.570 0.284 0.000 2.577 30 I HA 0.529 4.703 4.170 0.006 0.000 0.305 30 I C 0.180 176.380 176.117 0.137 0.000 0.986 30 I CA -0.654 60.794 61.300 0.245 0.000 1.189 30 I CB 1.369 39.482 38.000 0.188 0.000 1.355 30 I HN 0.592 nan 8.210 nan 0.000 0.476 31 E N 3.229 123.403 120.200 -0.044 0.000 2.316 31 E HA 0.397 4.751 4.350 0.006 0.000 0.275 31 E C -1.306 175.232 176.600 -0.104 0.000 1.029 31 E CA -0.401 55.779 56.400 -0.366 0.000 0.871 31 E CB 1.438 30.951 29.700 -0.313 0.000 1.022 31 E HN 0.558 nan 8.360 nan 0.000 0.418 32 V N 3.852 123.713 119.914 -0.088 0.000 2.960 32 V HA 0.151 4.274 4.120 0.006 0.000 0.315 32 V C -0.515 175.608 176.094 0.048 0.000 1.087 32 V CA -0.966 61.368 62.300 0.057 0.000 0.982 32 V CB 2.169 34.097 31.823 0.175 0.000 1.039 32 V HN 0.676 nan 8.190 nan 0.000 0.437 33 Q N 2.271 122.116 119.800 0.074 0.000 2.297 33 Q HA 0.449 4.792 4.340 0.006 0.000 0.267 33 Q C 0.047 176.012 176.000 -0.057 0.000 1.006 33 Q CA -0.003 55.812 55.803 0.021 0.000 0.896 33 Q CB 1.305 30.059 28.738 0.027 0.000 1.186 33 Q HN 0.819 nan 8.270 nan 0.000 0.392 34 A N 5.375 128.108 122.820 -0.144 0.000 2.331 34 A HA 0.571 4.894 4.320 0.006 0.000 0.283 34 A C -1.929 175.431 177.584 -0.372 0.000 1.142 34 A CA -1.157 50.679 52.037 -0.335 0.000 0.812 34 A CB -0.053 18.823 19.000 -0.206 0.000 1.074 34 A HN 0.459 nan 8.150 nan 0.000 0.497 35 P HA 0.267 nan 4.420 nan 0.000 0.271 35 P C 0.405 177.529 177.300 -0.293 0.000 1.233 35 P CA -0.142 62.695 63.100 -0.438 0.000 0.789 35 P CB 0.565 31.893 31.700 -0.620 0.000 0.951 36 I N -0.731 119.721 120.570 -0.196 0.000 4.607 36 I HA 0.228 4.401 4.170 0.006 0.000 0.324 36 I C -0.251 175.800 176.117 -0.110 0.000 1.279 36 I CA 0.605 61.824 61.300 -0.136 0.000 1.286 36 I CB 0.283 38.221 38.000 -0.104 0.000 1.265 36 I HN 0.083 nan 8.210 nan 0.000 0.446 37 L N 0.769 121.930 121.223 -0.104 0.000 2.332 37 L HA 0.683 5.027 4.340 0.006 0.000 0.269 37 L C -0.227 176.643 176.870 0.000 0.000 1.016 37 L CA -0.628 54.187 54.840 -0.041 0.000 0.809 37 L CB 1.634 43.660 42.059 -0.055 0.000 1.280 37 L HN 0.213 nan 8.230 nan 0.000 0.447 38 S N 0.083 115.839 115.700 0.093 0.000 2.556 38 S HA 0.566 5.040 4.470 0.006 0.000 0.271 38 S C -0.977 173.749 174.600 0.209 0.000 1.135 38 S CA -1.033 57.245 58.200 0.129 0.000 0.858 38 S CB 2.122 65.348 63.200 0.043 0.000 1.114 38 S HN 0.595 nan 8.310 nan 0.000 0.468 39 R N 1.385 121.992 120.500 0.178 0.000 2.390 39 R HA 0.560 4.904 4.340 0.006 0.000 0.291 39 R C -0.696 175.555 176.300 -0.082 0.000 1.070 39 R CA -0.405 55.669 56.100 -0.043 0.000 1.014 39 R CB 0.648 30.923 30.300 -0.042 0.000 1.007 39 R HN 0.648 nan 8.270 nan 0.000 0.466 40 V N 4.748 124.555 119.914 -0.178 0.000 2.572 40 V HA 0.278 4.401 4.120 0.006 0.000 0.291 40 V C 1.368 177.412 176.094 -0.083 0.000 1.039 40 V CA 1.443 63.679 62.300 -0.108 0.000 1.055 40 V CB 0.946 32.696 31.823 -0.121 0.000 0.969 40 V HN 1.115 nan 8.190 nan 0.000 0.482 41 G N 4.044 112.828 108.800 -0.026 0.000 2.201 41 G HA2 -0.182 3.782 3.960 0.006 0.000 0.212 41 G HA3 -0.182 3.782 3.960 0.006 0.000 0.212 41 G C 0.399 175.325 174.900 0.043 0.000 0.994 41 G CA 0.198 45.297 45.100 -0.002 0.000 0.644 41 G HN 0.857 nan 8.290 nan 0.000 0.508 42 D N 0.507 120.946 120.400 0.065 0.000 2.402 42 D HA 0.388 5.032 4.640 0.006 0.000 0.216 42 D C 1.757 178.176 176.300 0.199 0.000 1.128 42 D CA 0.560 54.632 54.000 0.120 0.000 0.833 42 D CB -0.409 40.457 40.800 0.110 0.000 0.971 42 D HN 1.508 nan 8.370 nan 0.000 0.503 43 G N 0.468 109.390 108.800 0.203 0.000 2.220 43 G HA2 -0.352 3.611 3.960 0.006 0.000 0.269 43 G HA3 -0.352 3.611 3.960 0.006 0.000 0.269 43 G C 0.998 175.950 174.900 0.088 0.000 0.977 43 G CA 0.935 46.232 45.100 0.329 0.000 0.634 43 G HN 0.425 nan 8.290 nan 0.000 0.539 44 T N -0.171 114.402 114.554 0.032 0.000 3.163 44 T HA 0.385 4.739 4.350 0.006 0.000 0.252 44 T C 0.602 175.244 174.700 -0.096 0.000 1.056 44 T CA 0.951 62.980 62.100 -0.118 0.000 0.947 44 T CB 0.511 69.443 68.868 0.107 0.000 1.016 44 T HN 0.663 nan 8.240 nan 0.000 0.554 45 Q N 2.436 122.196 119.800 -0.066 0.000 2.271 45 Q HA 0.289 4.633 4.340 0.006 0.000 0.258 45 Q C -0.946 175.028 176.000 -0.044 0.000 0.936 45 Q CA -0.637 55.135 55.803 -0.052 0.000 0.909 45 Q CB 0.959 29.675 28.738 -0.036 0.000 1.253 45 Q HN -0.027 nan 8.270 nan 0.000 0.440 46 D N 3.026 123.404 120.400 -0.038 0.000 2.342 46 D HA 0.045 4.689 4.640 0.006 0.000 0.260 46 D C -0.325 176.114 176.300 0.231 0.000 1.278 46 D CA 0.159 54.179 54.000 0.035 0.000 0.910 46 D CB 0.535 41.294 40.800 -0.068 0.000 1.079 46 D HN 0.561 nan 8.370 nan 0.000 0.496 47 N N 3.912 122.753 118.700 0.235 0.000 2.412 47 N HA 0.037 4.781 4.740 0.006 0.000 0.184 47 N C 0.698 176.310 175.510 0.170 0.000 1.101 47 N CA -0.228 52.962 53.050 0.234 0.000 0.881 47 N CB -0.104 38.474 38.487 0.152 0.000 0.969 47 N HN 0.323 nan 8.380 nan 0.000 0.459 48 L N -0.402 120.928 121.223 0.178 0.000 6.889 48 L HA -0.341 4.002 4.340 0.006 0.000 0.053 48 L C 1.623 178.513 176.870 0.034 0.000 1.907 48 L CA 1.399 56.288 54.840 0.083 0.000 1.578 48 L CB -1.994 40.017 42.059 -0.081 0.000 2.819 48 L HN 0.155 nan 8.230 nan 0.000 1.095 49 S N 0.060 115.747 115.700 -0.021 0.000 2.507 49 S HA 0.148 4.622 4.470 0.006 0.000 0.235 49 S C 1.350 175.943 174.600 -0.011 0.000 0.988 49 S CA 1.968 60.148 58.200 -0.034 0.000 0.944 49 S CB -0.682 62.485 63.200 -0.056 0.000 0.762 49 S HN 1.897 nan 8.310 nan 0.000 0.526 50 G N -0.320 108.488 108.800 0.014 0.000 2.179 50 G HA2 -0.262 3.702 3.960 0.006 0.000 0.260 50 G HA3 -0.262 3.702 3.960 0.006 0.000 0.260 50 G C 0.758 175.667 174.900 0.015 0.000 0.977 50 G CA 0.290 45.406 45.100 0.026 0.000 0.641 50 G HN 0.982 nan 8.290 nan 0.000 0.533 51 A N -0.659 122.159 122.820 -0.003 0.000 2.197 51 A HA 0.596 4.919 4.320 0.006 0.000 0.210 51 A C 0.767 178.349 177.584 -0.004 0.000 1.180 51 A CA 1.033 53.064 52.037 -0.009 0.000 0.846 51 A CB 0.256 19.241 19.000 -0.026 0.000 0.884 51 A HN 0.436 nan 8.150 nan 0.000 0.487 52 E N 1.319 121.517 120.200 -0.003 0.000 2.081 52 E HA 0.264 4.618 4.350 0.006 0.000 0.281 52 E C -0.247 176.415 176.600 0.103 0.000 0.986 52 E CA -0.294 56.105 56.400 -0.001 0.000 0.796 52 E CB 1.081 30.703 29.700 -0.130 0.000 1.085 52 E HN 0.131 nan 8.360 nan 0.000 0.398 53 K N 2.168 122.617 120.400 0.082 0.000 2.350 53 K HA 0.354 4.677 4.320 0.006 0.000 0.279 53 K C -0.260 176.434 176.600 0.156 0.000 1.027 53 K CA -0.089 56.255 56.287 0.095 0.000 0.969 53 K CB 0.804 33.331 32.500 0.045 0.000 0.954 53 K HN 0.620 nan 8.250 nan 0.000 0.474 54 A N 3.005 125.893 122.820 0.113 0.000 2.248 54 A HA 0.349 4.673 4.320 0.006 0.000 0.316 54 A C -0.462 177.126 177.584 0.008 0.000 1.101 54 A CA -0.692 51.376 52.037 0.052 0.000 0.875 54 A CB 0.702 19.510 19.000 -0.320 0.000 1.207 54 A HN 0.466 nan 8.150 nan 0.000 0.504 55 V N 2.494 122.402 119.914 -0.011 0.000 2.421 55 V HA 0.042 4.165 4.120 0.006 0.000 0.271 55 V C 0.198 176.283 176.094 -0.016 0.000 1.031 55 V CA 0.072 62.365 62.300 -0.012 0.000 1.032 55 V CB 0.092 31.904 31.823 -0.018 0.000 1.009 55 V HN 0.769 nan 8.190 nan 0.000 0.477 56 Q N 3.611 123.409 119.800 -0.004 0.000 2.296 56 Q HA 0.340 4.684 4.340 0.006 0.000 0.262 56 Q C -0.144 175.870 176.000 0.023 0.000 0.981 56 Q CA -0.117 55.693 55.803 0.010 0.000 0.905 56 Q CB 1.874 30.617 28.738 0.007 0.000 1.186 56 Q HN 0.727 nan 8.270 nan 0.000 0.399 57 V N 0.908 120.856 119.914 0.057 0.000 2.513 57 V HA 0.504 4.628 4.120 0.006 0.000 0.299 57 V C -0.521 175.645 176.094 0.119 0.000 1.035 57 V CA -0.909 61.429 62.300 0.064 0.000 0.889 57 V CB 1.961 33.806 31.823 0.036 0.000 0.988 57 V HN 0.472 nan 8.190 nan 0.000 0.440 58 K N 4.467 124.916 120.400 0.082 0.000 2.253 58 K HA 0.487 4.811 4.320 0.006 0.000 0.277 58 K C -0.976 175.678 176.600 0.090 0.000 1.053 58 K CA -0.392 55.959 56.287 0.105 0.000 0.892 58 K CB 1.321 33.856 32.500 0.058 0.000 1.102 58 K HN 0.748 nan 8.250 nan 0.000 0.469 59 V N 5.788 125.789 119.914 0.145 0.000 2.432 59 V HA 0.144 4.268 4.120 0.006 0.000 0.271 59 V C 1.697 177.829 176.094 0.064 0.000 1.046 59 V CA -0.173 62.157 62.300 0.050 0.000 0.945 59 V CB 1.236 33.029 31.823 -0.051 0.000 0.992 59 V HN 0.718 nan 8.190 nan 0.000 0.471 60 K N 3.999 124.415 120.400 0.026 0.000 2.296 60 K HA -0.002 4.321 4.320 0.006 0.000 0.200 60 K C 1.898 178.513 176.600 0.025 0.000 1.048 60 K CA 1.169 57.471 56.287 0.026 0.000 0.966 60 K CB 0.106 32.612 32.500 0.011 0.000 0.754 60 K HN 0.799 nan 8.250 nan 0.000 0.466 61 A N 0.751 123.580 122.820 0.016 0.000 2.066 61 A HA 0.046 4.369 4.320 0.006 0.000 0.218 61 A C 1.070 178.678 177.584 0.040 0.000 1.157 61 A CA 0.642 52.689 52.037 0.017 0.000 0.670 61 A CB 0.036 19.035 19.000 -0.002 0.000 0.804 61 A HN 0.258 nan 8.150 nan 0.000 0.453 62 L N 0.028 121.293 121.223 0.071 0.000 2.784 62 L HA 0.249 4.593 4.340 0.006 0.000 0.241 62 L C -2.022 174.933 176.870 0.141 0.000 1.352 62 L CA -1.280 53.636 54.840 0.127 0.000 0.911 62 L CB 1.364 43.547 42.059 0.206 0.000 1.227 62 L HN 0.099 nan 8.230 nan 0.000 0.501 63 P HA -0.033 nan 4.420 nan 0.000 0.229 63 P C 0.392 177.720 177.300 0.047 0.000 1.160 63 P CA 0.832 63.969 63.100 0.062 0.000 0.777 63 P CB 0.371 32.094 31.700 0.040 0.000 0.814 64 D N -0.844 119.581 120.400 0.042 0.000 2.463 64 D HA 0.351 4.995 4.640 0.006 0.000 0.224 64 D C 0.281 176.572 176.300 -0.014 0.000 1.174 64 D CA -0.033 53.975 54.000 0.013 0.000 0.829 64 D CB 0.151 40.958 40.800 0.013 0.000 0.993 64 D HN 0.071 nan 8.370 nan 0.000 0.497 65 A N 0.113 122.923 122.820 -0.017 0.000 2.384 65 A HA 0.695 5.018 4.320 0.006 0.000 0.312 65 A C -0.409 177.002 177.584 -0.289 0.000 1.113 65 A CA -0.657 51.273 52.037 -0.179 0.000 0.779 65 A CB 1.602 20.492 19.000 -0.182 0.000 1.307 65 A HN -0.019 nan 8.150 nan 0.000 0.436 66 Q N -0.044 119.464 119.800 -0.487 0.000 2.309 66 Q HA 0.695 5.039 4.340 0.006 0.000 0.264 66 Q C -1.810 173.755 176.000 -0.725 0.000 1.008 66 Q CA -0.160 55.410 55.803 -0.388 0.000 0.853 66 Q CB 2.196 30.814 28.738 -0.201 0.000 1.314 66 Q HN 0.601 nan 8.270 nan 0.000 0.448 67 F N 0.154 120.095 119.950 -0.015 0.000 2.588 67 F HA 0.478 5.009 4.527 0.006 0.000 0.314 67 F C -0.003 175.773 175.800 -0.040 0.000 1.069 67 F CA -0.716 57.269 58.000 -0.025 0.000 0.931 67 F CB 2.244 41.230 39.000 -0.024 0.000 1.260 67 F HN 0.394 nan 8.300 nan 0.000 0.465 68 E N 0.409 120.691 120.200 0.137 0.000 2.393 68 E HA 0.591 4.944 4.350 0.006 0.000 0.273 68 E C -1.537 175.061 176.600 -0.004 0.000 0.918 68 E CA -1.021 55.391 56.400 0.020 0.000 0.773 68 E CB 3.168 32.833 29.700 -0.058 0.000 1.275 68 E HN 0.252 nan 8.360 nan 0.000 0.451 69 V N 1.963 121.846 119.914 -0.053 0.000 2.649 69 V HA 0.132 4.255 4.120 0.006 0.000 0.292 69 V C 0.168 176.178 176.094 -0.140 0.000 1.055 69 V CA -0.558 61.698 62.300 -0.073 0.000 1.023 69 V CB 1.230 33.020 31.823 -0.055 0.000 0.992 69 V HN 0.402 nan 8.190 nan 0.000 0.480 70 V N 3.568 123.412 119.914 -0.116 0.000 2.775 70 V HA 0.148 4.271 4.120 0.006 0.000 0.299 70 V C 1.015 177.064 176.094 -0.075 0.000 1.062 70 V CA -0.054 62.163 62.300 -0.137 0.000 1.063 70 V CB 0.365 32.126 31.823 -0.105 0.000 0.994 70 V HN 0.922 nan 8.190 nan 0.000 0.483 71 H N 1.343 120.401 119.070 -0.020 0.000 2.448 71 H HA 0.179 4.739 4.556 0.007 0.000 0.292 71 H C 0.945 176.258 175.328 -0.025 0.000 1.035 71 H CA 0.712 56.753 56.048 -0.012 0.000 1.349 71 H CB 0.556 30.317 29.762 -0.003 0.000 1.425 71 H HN 0.809 nan 8.280 nan 0.000 0.539 72 S N -0.884 114.854 115.700 0.064 0.000 2.686 72 S HA 0.082 4.556 4.470 0.006 0.000 0.273 72 S C -0.725 173.840 174.600 -0.059 0.000 1.060 72 S CA -0.879 57.315 58.200 -0.010 0.000 0.845 72 S CB 0.377 63.565 63.200 -0.021 0.000 1.086 72 S HN 0.117 nan 8.310 nan 0.000 0.461 73 L N 1.756 122.952 121.223 -0.045 0.000 2.688 73 L HA 0.363 4.707 4.340 0.006 0.000 0.234 73 L C 2.460 179.348 176.870 0.029 0.000 1.192 73 L CA 0.375 55.233 54.840 0.031 0.000 0.984 73 L CB -0.882 41.221 42.059 0.074 0.000 1.232 73 L HN 0.934 nan 8.230 nan 0.000 0.465 74 A N 1.073 123.785 122.820 -0.180 0.000 1.909 74 A HA -0.281 4.043 4.320 0.006 0.000 0.221 74 A C 2.362 179.788 177.584 -0.263 0.000 1.223 74 A CA 2.056 53.870 52.037 -0.371 0.000 0.658 74 A CB -0.212 18.225 19.000 -0.939 0.000 0.831 74 A HN 0.435 nan 8.150 nan 0.000 0.462 75 K N -2.894 117.324 120.400 -0.303 0.000 2.202 75 K HA -0.062 4.262 4.320 0.006 0.000 0.201 75 K C 1.838 178.426 176.600 -0.020 0.000 1.051 75 K CA 0.825 56.893 56.287 -0.365 0.000 0.977 75 K CB -0.295 31.479 32.500 -1.211 0.000 0.792 75 K HN 0.686 nan 8.250 nan 0.000 0.469 76 W N 3.790 125.012 121.300 -0.130 0.000 2.325 76 W HA -0.216 4.447 4.660 0.006 0.000 0.299 76 W C 1.541 178.094 176.519 0.055 0.000 1.215 76 W CA 1.859 59.206 57.345 0.002 0.000 1.244 76 W CB 0.151 29.595 29.460 -0.025 0.000 1.140 76 W HN -0.050 nan 8.180 nan 0.000 0.523 77 K N -0.386 120.038 120.400 0.039 0.000 2.103 77 K HA -0.113 4.211 4.320 0.006 0.000 0.204 77 K C 2.169 178.655 176.600 -0.190 0.000 1.052 77 K CA 1.318 57.528 56.287 -0.128 0.000 0.945 77 K CB -0.389 32.156 32.500 0.074 0.000 0.722 77 K HN 0.106 nan 8.250 nan 0.000 0.443 78 R N 1.418 121.896 120.500 -0.036 0.000 2.090 78 R HA -0.098 4.246 4.340 0.006 0.000 0.228 78 R C 2.418 178.697 176.300 -0.034 0.000 1.110 78 R CA 1.151 57.254 56.100 0.005 0.000 0.973 78 R CB 0.076 30.465 30.300 0.150 0.000 0.869 78 R HN 0.201 nan 8.270 nan 0.000 0.440 79 Q N -0.497 119.314 119.800 0.019 0.000 2.084 79 Q HA -0.139 4.204 4.340 0.006 0.000 0.202 79 Q C 1.356 177.232 176.000 -0.206 0.000 0.978 79 Q CA 2.050 57.818 55.803 -0.058 0.000 0.844 79 Q CB 0.107 28.890 28.738 0.076 0.000 0.898 79 Q HN 0.324 nan 8.270 nan 0.000 0.426 80 T N 1.267 115.568 114.554 -0.421 0.000 2.821 80 T HA -0.089 4.265 4.350 0.006 0.000 0.267 80 T C 1.802 176.453 174.700 -0.082 0.000 1.046 80 T CA 0.969 62.831 62.100 -0.396 0.000 1.139 80 T CB -0.084 68.240 68.868 -0.907 0.000 0.871 80 T HN 0.222 nan 8.240 nan 0.000 0.454 81 L N 0.580 121.713 121.223 -0.151 0.000 2.072 81 L HA 0.100 4.444 4.340 0.006 0.000 0.205 81 L C 3.010 179.963 176.870 0.138 0.000 1.079 81 L CA 1.204 56.023 54.840 -0.035 0.000 0.752 81 L CB -0.855 41.070 42.059 -0.223 0.000 0.906 81 L HN 0.318 nan 8.230 nan 0.000 0.436 82 G N -0.985 107.815 108.800 0.000 0.000 2.418 82 G HA2 -0.231 3.733 3.960 0.006 0.000 0.217 82 G HA3 -0.231 3.733 3.960 0.006 0.000 0.217 82 G C 1.530 176.402 174.900 -0.047 0.000 1.158 82 G CA 0.306 45.393 45.100 -0.021 0.000 0.771 82 G HN 0.357 nan 8.290 nan 0.000 0.545 83 Q N -0.582 119.153 119.800 -0.109 0.000 2.079 83 Q HA -0.061 4.282 4.340 0.006 0.000 0.200 83 Q C 1.789 177.561 176.000 -0.380 0.000 0.974 83 Q CA 0.934 56.586 55.803 -0.252 0.000 0.840 83 Q CB -0.061 28.475 28.738 -0.337 0.000 0.898 83 Q HN 0.543 nan 8.270 nan 0.000 0.430 84 H N -0.047 119.077 119.070 0.090 0.000 2.524 84 H HA 0.037 4.596 4.556 0.006 0.000 0.280 84 H C -0.240 175.097 175.328 0.016 0.000 1.018 84 H CA 0.361 56.449 56.048 0.066 0.000 1.165 84 H CB 0.303 30.140 29.762 0.125 0.000 1.411 84 H HN 0.247 nan 8.280 nan 0.000 0.569 85 D N 0.157 120.622 120.400 0.107 0.000 2.716 85 D HA -0.220 4.424 4.640 0.006 0.000 0.239 85 D C -0.654 175.683 176.300 0.062 0.000 1.125 85 D CA 0.193 54.225 54.000 0.054 0.000 0.681 85 D CB -2.033 38.759 40.800 -0.013 0.000 1.070 85 D HN 0.108 nan 8.370 nan 0.000 0.432 86 F N 0.660 120.625 119.950 0.026 0.000 2.506 86 F HA 0.266 4.796 4.527 0.007 0.000 0.351 86 F C 1.800 177.613 175.800 0.021 0.000 1.136 86 F CA 0.275 58.295 58.000 0.033 0.000 1.298 86 F CB 0.858 39.883 39.000 0.041 0.000 1.145 86 F HN -0.131 nan 8.300 nan 0.000 0.593 87 S N 0.869 116.682 115.700 0.187 0.000 2.713 87 S HA 0.727 5.201 4.470 0.006 0.000 0.277 87 S C -0.317 174.359 174.600 0.128 0.000 1.168 87 S CA -0.764 57.504 58.200 0.112 0.000 0.994 87 S CB 1.216 64.450 63.200 0.058 0.000 1.054 87 S HN 0.733 nan 8.310 nan 0.000 0.555 88 A N -0.215 122.654 122.820 0.081 0.000 2.366 88 A HA 0.587 4.911 4.320 0.006 0.000 0.272 88 A C 1.190 178.815 177.584 0.069 0.000 1.135 88 A CA 0.125 52.204 52.037 0.071 0.000 0.804 88 A CB -0.829 18.199 19.000 0.047 0.000 1.064 88 A HN 1.684 nan 8.150 nan 0.000 0.499 89 G N 1.533 110.377 108.800 0.074 0.000 2.176 89 G HA2 -0.167 3.797 3.960 0.006 0.000 0.232 89 G HA3 -0.167 3.797 3.960 0.006 0.000 0.232 89 G C -0.091 174.860 174.900 0.086 0.000 0.986 89 G CA 0.407 45.545 45.100 0.063 0.000 0.643 89 G HN 0.811 nan 8.290 nan 0.000 0.522 90 E N -0.211 120.069 120.200 0.133 0.000 2.199 90 E HA 0.616 4.970 4.350 0.006 0.000 0.269 90 E C 0.391 177.106 176.600 0.193 0.000 0.899 90 E CA -0.054 56.465 56.400 0.198 0.000 0.772 90 E CB 1.843 31.719 29.700 0.294 0.000 1.155 90 E HN 0.542 nan 8.360 nan 0.000 0.408 91 G N 1.815 110.708 108.800 0.155 0.000 2.727 91 G HA2 0.608 4.572 3.960 0.006 0.000 0.289 91 G HA3 0.608 4.572 3.960 0.006 0.000 0.289 91 G C -1.299 173.624 174.900 0.038 0.000 1.418 91 G CA -0.754 44.364 45.100 0.029 0.000 0.818 91 G HN 0.407 nan 8.290 nan 0.000 0.486 92 L N -1.194 120.025 121.223 -0.007 0.000 2.323 92 L HA 0.974 5.317 4.340 0.006 0.000 0.265 92 L C -1.309 175.753 176.870 0.319 0.000 1.012 92 L CA -1.185 53.721 54.840 0.110 0.000 0.820 92 L CB 2.202 44.238 42.059 -0.040 0.000 1.334 92 L HN 0.829 nan 8.230 nan 0.000 0.427 93 Y N -0.689 119.710 120.300 0.165 0.000 2.562 93 Y HA 0.839 5.393 4.550 0.006 0.000 0.345 93 Y C -0.811 175.190 175.900 0.169 0.000 1.045 93 Y CA -0.528 57.704 58.100 0.219 0.000 1.028 93 Y CB 1.529 40.126 38.460 0.230 0.000 1.297 93 Y HN 0.876 nan 8.280 nan 0.000 0.463 94 T N -1.334 113.273 114.554 0.089 0.000 2.916 94 T HA 0.413 4.766 4.350 0.006 0.000 0.292 94 T C -1.408 173.266 174.700 -0.044 0.000 1.064 94 T CA -0.964 61.094 62.100 -0.070 0.000 1.011 94 T CB 1.158 70.035 68.868 0.015 0.000 1.152 94 T HN 0.770 nan 8.240 nan 0.000 0.510 95 H N 1.426 120.508 119.070 0.019 0.000 2.914 95 H HA 0.337 4.897 4.556 0.006 0.000 0.264 95 H C 0.339 175.633 175.328 -0.058 0.000 1.433 95 H CA -0.549 55.473 56.048 -0.044 0.000 1.342 95 H CB 0.075 29.787 29.762 -0.084 0.000 1.582 95 H HN 0.360 nan 8.280 nan 0.000 0.525 96 M N 3.291 122.911 119.600 0.033 0.000 2.200 96 M HA 0.124 4.608 4.480 0.006 0.000 0.355 96 M C -0.839 175.464 176.300 0.005 0.000 1.283 96 M CA -0.030 55.272 55.300 0.002 0.000 1.124 96 M CB 0.298 32.904 32.600 0.010 0.000 1.625 96 M HN 0.379 nan 8.290 nan 0.000 0.463 97 K N 3.757 124.172 120.400 0.025 0.000 2.221 97 K HA 0.826 5.150 4.320 0.006 0.000 0.258 97 K C -1.134 175.526 176.600 0.101 0.000 0.944 97 K CA -0.552 55.801 56.287 0.110 0.000 0.823 97 K CB 1.840 34.451 32.500 0.186 0.000 1.113 97 K HN 0.735 nan 8.250 nan 0.000 0.431 98 A N 2.536 125.456 122.820 0.167 0.000 2.606 98 A HA 0.659 4.982 4.320 0.006 0.000 0.293 98 A C -1.630 176.065 177.584 0.185 0.000 1.082 98 A CA -0.750 51.363 52.037 0.127 0.000 0.685 98 A CB 1.162 20.218 19.000 0.093 0.000 1.284 98 A HN 0.409 nan 8.150 nan 0.000 0.408 99 L N 0.916 122.212 121.223 0.121 0.000 2.322 99 L HA 0.618 4.961 4.340 0.006 0.000 0.281 99 L C -0.065 176.886 176.870 0.136 0.000 1.014 99 L CA -0.244 54.658 54.840 0.103 0.000 0.815 99 L CB 1.365 43.438 42.059 0.024 0.000 1.247 99 L HN 0.866 nan 8.230 nan 0.000 0.421 100 R N 4.323 124.882 120.500 0.098 0.000 2.494 100 R HA 0.309 4.653 4.340 0.006 0.000 0.284 100 R C -1.734 174.578 176.300 0.021 0.000 1.525 100 R CA -1.135 55.005 56.100 0.067 0.000 1.460 100 R CB 0.963 31.273 30.300 0.016 0.000 1.134 100 R HN 0.317 nan 8.270 nan 0.000 0.592 101 P HA 0.019 nan 4.420 nan 0.000 0.245 101 P C -0.392 176.901 177.300 -0.012 0.000 1.212 101 P CA 0.641 63.741 63.100 -0.000 0.000 0.774 101 P CB 0.583 32.287 31.700 0.007 0.000 0.999 102 D N -0.502 119.887 120.400 -0.018 0.000 2.440 102 D HA 0.075 4.718 4.640 0.006 0.000 0.216 102 D C 0.329 176.593 176.300 -0.059 0.000 1.150 102 D CA -0.045 53.934 54.000 -0.035 0.000 0.832 102 D CB -0.058 40.724 40.800 -0.030 0.000 0.992 102 D HN 0.073 nan 8.370 nan 0.000 0.502 103 E N 1.127 121.290 120.200 -0.062 0.000 2.502 103 E HA -0.047 4.306 4.350 0.006 0.000 0.261 103 E C 0.683 177.240 176.600 -0.072 0.000 0.974 103 E CA 0.454 56.805 56.400 -0.081 0.000 0.936 103 E CB 0.676 30.347 29.700 -0.049 0.000 0.926 103 E HN -0.020 nan 8.360 nan 0.000 0.459 104 D N 3.560 123.899 120.400 -0.101 0.000 2.201 104 D HA 0.021 4.665 4.640 0.006 0.000 0.209 104 D C 0.040 176.314 176.300 -0.043 0.000 0.961 104 D CA 0.802 54.758 54.000 -0.072 0.000 0.861 104 D CB 0.228 40.975 40.800 -0.089 0.000 0.997 104 D HN 0.245 nan 8.370 nan 0.000 0.486 105 R N 0.760 121.227 120.500 -0.054 0.000 2.451 105 R HA 0.433 4.776 4.340 0.006 0.000 0.307 105 R C -0.536 175.832 176.300 0.113 0.000 0.965 105 R CA -0.530 55.587 56.100 0.029 0.000 0.865 105 R CB 2.169 32.489 30.300 0.034 0.000 1.174 105 R HN -0.035 nan 8.270 nan 0.000 0.455 106 L N 2.465 123.796 121.223 0.180 0.000 2.416 106 L HA 0.272 4.615 4.340 0.006 0.000 0.272 106 L C 0.753 177.891 176.870 0.447 0.000 1.161 106 L CA 0.306 55.359 54.840 0.355 0.000 0.845 106 L CB 0.692 42.937 42.059 0.309 0.000 1.119 106 L HN 0.785 nan 8.230 nan 0.000 0.464 107 S N 1.527 117.509 115.700 0.470 0.000 2.727 107 S HA 0.459 4.933 4.470 0.006 0.000 0.278 107 S C -2.535 171.931 174.600 -0.223 0.000 1.186 107 S CA -1.068 57.237 58.200 0.174 0.000 0.836 107 S CB 1.617 64.915 63.200 0.163 0.000 1.186 107 S HN 0.279 nan 8.310 nan 0.000 0.499 108 P HA 0.051 nan 4.420 nan 0.000 0.224 108 P C 0.866 177.852 177.300 -0.523 0.000 1.142 108 P CA 1.035 63.584 63.100 -0.918 0.000 0.778 108 P CB -0.035 31.401 31.700 -0.442 0.000 0.764 109 L N -3.508 117.467 121.223 -0.414 0.000 2.547 109 L HA 0.138 4.481 4.340 0.006 0.000 0.218 109 L C 0.780 177.384 176.870 -0.444 0.000 1.048 109 L CA 0.181 54.714 54.840 -0.512 0.000 0.859 109 L CB -0.292 41.272 42.059 -0.826 0.000 1.128 109 L HN 0.034 nan 8.230 nan 0.000 0.483 110 H N 0.291 119.385 119.070 0.041 0.000 2.488 110 H HA 0.398 4.957 4.556 0.005 0.000 0.322 110 H C -0.498 174.952 175.328 0.203 0.000 1.078 110 H CA -0.005 56.090 56.048 0.079 0.000 1.260 110 H CB 2.189 31.976 29.762 0.042 0.000 1.425 110 H HN -0.074 nan 8.280 nan 0.000 0.471 111 S N 1.192 117.010 115.700 0.196 0.000 2.704 111 S HA 0.204 4.677 4.470 0.006 0.000 0.305 111 S C 1.210 175.809 174.600 -0.003 0.000 1.107 111 S CA -0.551 57.669 58.200 0.033 0.000 0.993 111 S CB 1.794 65.036 63.200 0.070 0.000 1.110 111 S HN 0.411 nan 8.310 nan 0.000 0.534 112 V N 2.535 122.396 119.914 -0.088 0.000 2.719 112 V HA 0.190 4.313 4.120 0.006 0.000 0.252 112 V C 0.058 176.200 176.094 0.080 0.000 1.065 112 V CA 1.117 63.402 62.300 -0.026 0.000 1.086 112 V CB -0.463 31.311 31.823 -0.082 0.000 0.700 112 V HN 0.798 nan 8.190 nan 0.000 0.467 113 Y N 1.626 121.875 120.300 -0.084 0.000 2.477 113 Y HA 0.545 5.099 4.550 0.006 0.000 0.349 113 Y C -0.334 175.560 175.900 -0.011 0.000 0.977 113 Y CA -1.674 56.398 58.100 -0.046 0.000 1.214 113 Y CB 0.629 39.056 38.460 -0.055 0.000 1.124 113 Y HN -0.033 nan 8.280 nan 0.000 0.521 114 V N 7.555 127.516 119.914 0.078 0.000 2.347 114 V HA 0.280 4.404 4.120 0.006 0.000 0.280 114 V C -0.617 175.397 176.094 -0.133 0.000 1.021 114 V CA -0.737 61.534 62.300 -0.049 0.000 0.847 114 V CB 1.333 33.173 31.823 0.028 0.000 0.990 114 V HN 0.719 nan 8.190 nan 0.000 0.444 115 D N 4.122 124.376 120.400 -0.243 0.000 2.342 115 D HA 0.670 5.314 4.640 0.006 0.000 0.243 115 D C -0.703 175.517 176.300 -0.133 0.000 1.019 115 D CA -0.919 52.947 54.000 -0.223 0.000 0.864 115 D CB 2.030 42.609 40.800 -0.368 0.000 1.315 115 D HN 0.491 nan 8.370 nan 0.000 0.468 116 Q N -0.059 119.682 119.800 -0.097 0.000 2.353 116 Q HA 0.221 4.564 4.340 0.006 0.000 0.275 116 Q C -1.034 174.975 176.000 0.014 0.000 1.029 116 Q CA -0.870 54.936 55.803 0.005 0.000 0.848 116 Q CB 2.365 31.160 28.738 0.096 0.000 1.390 116 Q HN 0.475 nan 8.270 nan 0.000 0.401 117 W N 2.581 123.992 121.300 0.185 0.000 2.666 117 W HA 0.093 4.757 4.660 0.005 0.000 0.365 117 W C -0.245 176.473 176.519 0.333 0.000 1.224 117 W CA 0.065 57.563 57.345 0.256 0.000 1.515 117 W CB 0.174 29.804 29.460 0.284 0.000 1.562 117 W HN 0.525 nan 8.180 nan 0.000 0.455 118 D N 4.769 125.424 120.400 0.425 0.000 2.359 118 D HA 0.175 4.818 4.640 0.006 0.000 0.230 118 D C -0.227 176.303 176.300 0.382 0.000 1.118 118 D CA 0.051 54.231 54.000 0.300 0.000 0.844 118 D CB 0.595 41.487 40.800 0.152 0.000 1.059 118 D HN 0.324 nan 8.370 nan 0.000 0.493 119 W N 2.437 123.862 121.300 0.210 0.000 2.882 119 W HA 0.756 5.419 4.660 0.005 0.000 0.345 119 W C -0.946 175.644 176.519 0.118 0.000 1.125 119 W CA -1.080 56.378 57.345 0.187 0.000 1.167 119 W CB 0.917 30.478 29.460 0.169 0.000 1.431 119 W HN 0.205 nan 8.180 nan 0.000 0.543 120 E N 1.266 121.600 120.200 0.225 0.000 2.390 120 E HA 0.502 4.856 4.350 0.006 0.000 0.277 120 E C -1.606 175.118 176.600 0.206 0.000 0.939 120 E CA -0.643 55.779 56.400 0.036 0.000 0.769 120 E CB 2.629 32.290 29.700 -0.064 0.000 1.251 120 E HN 0.449 nan 8.360 nan 0.000 0.450 121 R N 2.629 123.242 120.500 0.190 0.000 2.604 121 R HA 0.460 4.803 4.340 0.006 0.000 0.281 121 R C -1.370 174.988 176.300 0.097 0.000 1.020 121 R CA -0.739 55.463 56.100 0.170 0.000 0.899 121 R CB 1.668 32.127 30.300 0.265 0.000 1.205 121 R HN 0.426 nan 8.270 nan 0.000 0.450 122 V N 5.430 125.386 119.914 0.071 0.000 2.614 122 V HA 0.242 4.366 4.120 0.006 0.000 0.291 122 V C 0.855 176.991 176.094 0.069 0.000 1.049 122 V CA 0.087 62.426 62.300 0.066 0.000 1.038 122 V CB 1.245 33.122 31.823 0.089 0.000 0.980 122 V HN 0.733 nan 8.190 nan 0.000 0.481 123 M N 2.955 122.587 119.600 0.054 0.000 2.444 123 M HA 0.598 5.081 4.480 0.006 0.000 0.319 123 M C 0.694 177.015 176.300 0.035 0.000 1.183 123 M CA 0.131 55.458 55.300 0.045 0.000 1.032 123 M CB 1.645 34.269 32.600 0.041 0.000 1.569 123 M HN 0.812 nan 8.290 nan 0.000 0.468 124 G N -0.384 108.433 108.800 0.028 0.000 2.753 124 G HA2 0.349 4.313 3.960 0.006 0.000 0.285 124 G HA3 0.349 4.313 3.960 0.006 0.000 0.285 124 G C -1.344 173.565 174.900 0.015 0.000 1.344 124 G CA -0.584 44.529 45.100 0.021 0.000 1.050 124 G HN 0.580 nan 8.290 nan 0.000 0.532 125 D N -0.398 120.009 120.400 0.011 0.000 2.434 125 D HA 0.401 5.045 4.640 0.006 0.000 0.252 125 D C 1.279 177.583 176.300 0.007 0.000 1.185 125 D CA 1.785 55.789 54.000 0.008 0.000 0.886 125 D CB 0.569 41.372 40.800 0.005 0.000 1.148 125 D HN 0.961 nan 8.370 nan 0.000 0.483 126 G N 3.003 111.808 108.800 0.008 0.000 2.147 126 G HA2 -0.313 3.651 3.960 0.006 0.000 0.244 126 G HA3 -0.313 3.651 3.960 0.006 0.000 0.244 126 G C 0.763 175.668 174.900 0.009 0.000 1.005 126 G CA 0.091 45.196 45.100 0.008 0.000 0.713 126 G HN 0.609 nan 8.290 nan 0.000 0.515 127 E N -0.821 119.385 120.200 0.011 0.000 2.474 127 E HA 0.098 4.452 4.350 0.006 0.000 0.195 127 E C 1.514 178.124 176.600 0.017 0.000 1.039 127 E CA -0.512 55.893 56.400 0.009 0.000 0.881 127 E CB 0.283 29.991 29.700 0.012 0.000 0.970 127 E HN 0.326 nan 8.360 nan 0.000 0.486 128 R N 2.462 122.976 120.500 0.024 0.000 4.164 128 R HA 0.030 4.374 4.340 0.006 0.000 0.195 128 R C -0.384 175.944 176.300 0.048 0.000 1.712 128 R CA 0.358 56.479 56.100 0.035 0.000 1.457 128 R CB -0.330 29.988 30.300 0.030 0.000 1.387 128 R HN 0.270 nan 8.270 nan 0.000 0.785 129 Q N -1.202 118.628 119.800 0.050 0.000 2.630 129 Q HA 0.112 4.456 4.340 0.006 0.000 0.295 129 Q C 0.016 176.062 176.000 0.077 0.000 0.944 129 Q CA -0.881 54.971 55.803 0.082 0.000 0.766 129 Q CB 0.288 29.066 28.738 0.067 0.000 1.471 129 Q HN 0.086 nan 8.270 nan 0.000 0.416 130 F N 1.905 121.878 119.950 0.038 0.000 2.171 130 F HA -0.179 4.353 4.527 0.008 0.000 0.300 130 F C 2.018 177.806 175.800 -0.019 0.000 1.090 130 F CA 2.244 60.269 58.000 0.042 0.000 1.293 130 F CB 0.000 39.036 39.000 0.059 0.000 1.013 130 F HN 0.706 nan 8.300 nan 0.000 0.486 131 S N -1.176 114.381 115.700 -0.239 0.000 2.419 131 S HA -0.222 4.251 4.470 0.006 0.000 0.235 131 S C 1.894 176.287 174.600 -0.344 0.000 1.019 131 S CA 1.713 59.724 58.200 -0.314 0.000 0.982 131 S CB -1.344 61.807 63.200 -0.081 0.000 0.789 131 S HN 0.483 nan 8.310 nan 0.000 0.490 132 T N 2.340 116.751 114.554 -0.239 0.000 2.857 132 T HA 0.109 4.463 4.350 0.006 0.000 0.266 132 T C 1.628 176.211 174.700 -0.196 0.000 1.048 132 T CA 1.115 63.121 62.100 -0.155 0.000 1.139 132 T CB -0.452 68.378 68.868 -0.064 0.000 0.874 132 T HN 0.310 nan 8.240 nan 0.000 0.455 133 L N 1.854 122.902 121.223 -0.293 0.000 2.005 133 L HA 0.089 4.433 4.340 0.006 0.000 0.207 133 L C 2.308 178.914 176.870 -0.439 0.000 1.072 133 L CA 1.920 56.591 54.840 -0.282 0.000 0.744 133 L CB -0.799 41.133 42.059 -0.212 0.000 0.895 133 L HN 0.086 nan 8.230 nan 0.000 0.433 134 K N -1.271 118.623 120.400 -0.843 0.000 2.063 134 K HA -0.197 4.127 4.320 0.006 0.000 0.208 134 K C 2.300 178.675 176.600 -0.376 0.000 1.048 134 K CA 1.802 57.570 56.287 -0.866 0.000 0.928 134 K CB -0.303 31.441 32.500 -1.260 0.000 0.713 134 K HN 0.383 nan 8.250 nan 0.000 0.442 135 S N -0.562 114.954 115.700 -0.306 0.000 2.357 135 S HA -0.087 4.387 4.470 0.006 0.000 0.221 135 S C 1.758 176.295 174.600 -0.105 0.000 1.031 135 S CA 1.691 59.794 58.200 -0.163 0.000 0.982 135 S CB -0.373 62.743 63.200 -0.140 0.000 0.853 135 S HN 0.502 nan 8.310 nan 0.000 0.458 136 T N 1.740 116.230 114.554 -0.108 0.000 2.684 136 T HA -0.090 4.263 4.350 0.006 0.000 0.267 136 T C 1.807 176.466 174.700 -0.068 0.000 1.036 136 T CA 1.532 63.587 62.100 -0.075 0.000 1.148 136 T CB -0.551 68.322 68.868 0.008 0.000 0.863 136 T HN 0.224 nan 8.240 nan 0.000 0.436 137 V N 1.402 121.267 119.914 -0.081 0.000 2.469 137 V HA -0.186 3.938 4.120 0.006 0.000 0.251 137 V C 2.456 178.583 176.094 0.055 0.000 1.064 137 V CA 1.694 63.946 62.300 -0.080 0.000 1.066 137 V CB -0.537 31.086 31.823 -0.333 0.000 0.667 137 V HN 0.572 nan 8.190 nan 0.000 0.461 138 E N -0.233 120.013 120.200 0.078 0.000 2.112 138 E HA -0.076 4.278 4.350 0.006 0.000 0.190 138 E C 2.351 179.003 176.600 0.088 0.000 0.979 138 E CA 1.015 57.497 56.400 0.137 0.000 0.814 138 E CB -0.250 29.509 29.700 0.098 0.000 0.762 138 E HN 0.601 nan 8.360 nan 0.000 0.460 139 A N 1.387 124.198 122.820 -0.015 0.000 1.877 139 A HA -0.180 4.143 4.320 0.006 0.000 0.216 139 A C 2.160 179.671 177.584 -0.123 0.000 1.186 139 A CA 1.085 53.069 52.037 -0.088 0.000 0.620 139 A CB -0.625 18.286 19.000 -0.148 0.000 0.822 139 A HN 0.134 nan 8.150 nan 0.000 0.443 140 I N -1.709 118.793 120.570 -0.113 0.000 2.264 140 I HA -0.294 3.880 4.170 0.006 0.000 0.248 140 I C 2.495 178.629 176.117 0.027 0.000 1.111 140 I CA 1.383 62.623 61.300 -0.100 0.000 1.382 140 I CB -0.261 37.726 38.000 -0.022 0.000 1.060 140 I HN 0.705 nan 8.210 nan 0.000 0.418 141 W N 1.582 122.855 121.300 -0.046 0.000 2.388 141 W HA -0.171 4.494 4.660 0.009 0.000 0.294 141 W C 2.423 178.921 176.519 -0.036 0.000 1.212 141 W CA 1.400 58.731 57.345 -0.023 0.000 1.271 141 W CB 0.068 29.510 29.460 -0.031 0.000 1.126 141 W HN 0.138 nan 8.180 nan 0.000 0.535 142 A N 0.541 123.304 122.820 -0.096 0.000 2.066 142 A HA 0.009 4.332 4.320 0.006 0.000 0.218 142 A C 2.178 179.629 177.584 -0.221 0.000 1.157 142 A CA 1.707 53.643 52.037 -0.169 0.000 0.670 142 A CB -1.287 17.664 19.000 -0.081 0.000 0.804 142 A HN 0.325 nan 8.150 nan 0.000 0.453 143 G N -0.072 108.584 108.800 -0.240 0.000 2.394 143 G HA2 -0.089 3.874 3.960 0.006 0.000 0.215 143 G HA3 -0.089 3.874 3.960 0.006 0.000 0.215 143 G C 1.473 176.273 174.900 -0.166 0.000 1.165 143 G CA 0.978 45.880 45.100 -0.331 0.000 0.784 143 G HN 0.421 nan 8.290 nan 0.000 0.535 144 I N 0.351 120.876 120.570 -0.076 0.000 2.202 144 I HA -0.094 4.080 4.170 0.006 0.000 0.242 144 I C 2.729 178.666 176.117 -0.301 0.000 1.091 144 I CA 1.090 62.332 61.300 -0.096 0.000 1.368 144 I CB 0.065 37.866 38.000 -0.332 0.000 1.058 144 I HN -0.005 nan 8.210 nan 0.000 0.410 145 K N 0.510 120.610 120.400 -0.501 0.000 2.148 145 K HA -0.098 4.226 4.320 0.006 0.000 0.204 145 K C 2.184 178.650 176.600 -0.223 0.000 1.050 145 K CA 1.291 57.324 56.287 -0.423 0.000 0.942 145 K CB -0.344 31.878 32.500 -0.464 0.000 0.724 145 K HN 0.327 nan 8.250 nan 0.000 0.446 146 A N 1.308 124.025 122.820 -0.172 0.000 1.873 146 A HA -0.194 4.130 4.320 0.006 0.000 0.218 146 A C 2.322 179.825 177.584 -0.134 0.000 1.193 146 A CA 2.426 54.415 52.037 -0.079 0.000 0.629 146 A CB -1.135 17.857 19.000 -0.013 0.000 0.826 146 A HN 0.280 nan 8.150 nan 0.000 0.447 147 T N -0.704 113.768 114.554 -0.138 0.000 2.867 147 T HA -0.104 4.250 4.350 0.006 0.000 0.268 147 T C 1.803 176.405 174.700 -0.164 0.000 1.057 147 T CA 1.307 63.247 62.100 -0.268 0.000 1.136 147 T CB -0.170 68.695 68.868 -0.004 0.000 0.874 147 T HN 0.636 nan 8.240 nan 0.000 0.466 148 E N 0.688 120.817 120.200 -0.118 0.000 2.208 148 E HA -0.038 4.315 4.350 0.006 0.000 0.193 148 E C 2.269 178.854 176.600 -0.025 0.000 0.988 148 E CA 0.797 57.165 56.400 -0.053 0.000 0.828 148 E CB -0.055 29.576 29.700 -0.115 0.000 0.763 148 E HN 0.496 nan 8.360 nan 0.000 0.478 149 A N 0.888 123.668 122.820 -0.067 0.000 1.970 149 A HA 0.115 4.439 4.320 0.006 0.000 0.216 149 A C 2.294 179.856 177.584 -0.037 0.000 1.170 149 A CA 1.178 53.191 52.037 -0.041 0.000 0.645 149 A CB -0.313 18.659 19.000 -0.047 0.000 0.816 149 A HN 0.328 nan 8.150 nan 0.000 0.447 150 A N -0.430 122.342 122.820 -0.079 0.000 1.898 150 A HA 0.024 4.348 4.320 0.006 0.000 0.216 150 A C 2.175 179.812 177.584 0.088 0.000 1.181 150 A CA 1.648 53.678 52.037 -0.012 0.000 0.620 150 A CB -0.897 17.925 19.000 -0.296 0.000 0.819 150 A HN 0.332 nan 8.150 nan 0.000 0.442 151 V N -0.172 119.844 119.914 0.170 0.000 2.392 151 V HA -0.198 3.926 4.120 0.006 0.000 0.249 151 V C 2.654 178.770 176.094 0.036 0.000 1.059 151 V CA 2.246 64.666 62.300 0.200 0.000 1.051 151 V CB -0.558 31.458 31.823 0.322 0.000 0.658 151 V HN 0.634 nan 8.190 nan 0.000 0.455 152 S N -0.222 115.495 115.700 0.028 0.000 2.595 152 S HA -0.139 4.334 4.470 0.006 0.000 0.235 152 S C 1.471 176.046 174.600 -0.041 0.000 0.974 152 S CA 1.438 59.647 58.200 0.016 0.000 0.942 152 S CB -0.256 62.962 63.200 0.030 0.000 0.766 152 S HN 0.930 nan 8.310 nan 0.000 0.536 153 E N -1.945 118.184 120.200 -0.119 0.000 2.653 153 E HA 0.198 4.551 4.350 0.006 0.000 0.218 153 E C 1.183 177.613 176.600 -0.282 0.000 0.911 153 E CA -0.309 56.003 56.400 -0.147 0.000 1.355 153 E CB -0.256 29.383 29.700 -0.102 0.000 1.314 153 E HN 0.166 nan 8.360 nan 0.000 0.686 154 E N 0.706 120.588 120.200 -0.530 0.000 2.051 154 E HA -0.001 4.352 4.350 0.006 0.000 0.189 154 E C 0.712 176.812 176.600 -0.833 0.000 0.979 154 E CA 1.043 56.873 56.400 -0.950 0.000 0.803 154 E CB 0.021 28.579 29.700 -1.903 0.000 0.761 154 E HN 0.333 nan 8.360 nan 0.000 0.451 155 F N -0.778 119.082 119.950 -0.150 0.000 2.683 155 F HA 0.387 4.918 4.527 0.006 0.000 0.306 155 F C 1.380 177.141 175.800 -0.065 0.000 1.102 155 F CA 0.072 58.011 58.000 -0.102 0.000 1.244 155 F CB 0.389 39.337 39.000 -0.087 0.000 1.029 155 F HN 0.048 nan 8.300 nan 0.000 0.545 156 G N 1.189 109.991 108.800 0.004 0.000 2.187 156 G HA2 -0.326 3.638 3.960 0.006 0.000 0.261 156 G HA3 -0.326 3.638 3.960 0.006 0.000 0.261 156 G C 0.238 175.158 174.900 0.033 0.000 1.000 156 G CA -0.039 45.066 45.100 0.008 0.000 0.718 156 G HN 0.351 nan 8.290 nan 0.000 0.519 157 L N 0.882 122.145 121.223 0.066 0.000 2.313 157 L HA 0.516 4.859 4.340 0.006 0.000 0.282 157 L C 1.222 178.123 176.870 0.051 0.000 1.092 157 L CA -0.120 54.755 54.840 0.057 0.000 0.831 157 L CB 1.023 43.137 42.059 0.091 0.000 1.159 157 L HN 0.350 nan 8.230 nan 0.000 0.442 158 A N 7.654 130.493 122.820 0.031 0.000 2.488 158 A HA 0.440 4.764 4.320 0.006 0.000 0.249 158 A C -2.156 175.499 177.584 0.120 0.000 1.083 158 A CA -0.929 51.140 52.037 0.054 0.000 0.768 158 A CB -0.305 18.715 19.000 0.034 0.000 1.017 158 A HN 0.454 nan 8.150 nan 0.000 0.496 159 P HA 0.490 nan 4.420 nan 0.000 0.284 159 P C -0.426 177.089 177.300 0.359 0.000 1.258 159 P CA -0.157 63.112 63.100 0.281 0.000 0.824 159 P CB 0.926 32.702 31.700 0.127 0.000 1.038 160 F N -1.353 118.618 119.950 0.034 0.000 2.953 160 F HA 0.361 4.891 4.527 0.005 0.000 0.382 160 F C -0.112 175.751 175.800 0.105 0.000 0.965 160 F CA -0.557 57.480 58.000 0.063 0.000 1.081 160 F CB -0.686 38.345 39.000 0.052 0.000 1.132 160 F HN -0.076 nan 8.300 nan 0.000 0.567 161 L N 4.630 125.475 121.223 -0.631 0.000 2.461 161 L HA 0.316 4.660 4.340 0.006 0.000 0.272 161 L C -1.749 175.136 176.870 0.026 0.000 1.197 161 L CA -1.742 52.882 54.840 -0.360 0.000 0.836 161 L CB 0.230 42.052 42.059 -0.394 0.000 1.105 161 L HN -0.119 nan 8.230 nan 0.000 0.477 162 P HA -0.052 nan 4.420 nan 0.000 0.267 162 P C -0.292 177.204 177.300 0.326 0.000 1.200 162 P CA -0.120 63.105 63.100 0.208 0.000 0.772 162 P CB 0.771 32.553 31.700 0.138 0.000 0.855 163 D N 0.206 120.734 120.400 0.214 0.000 2.269 163 D HA -0.075 4.568 4.640 0.006 0.000 0.208 163 D C 0.844 177.328 176.300 0.306 0.000 0.963 163 D CA 1.350 55.481 54.000 0.218 0.000 0.864 163 D CB 0.574 41.446 40.800 0.121 0.000 0.936 163 D HN 0.597 nan 8.370 nan 0.000 0.505 164 Q N -0.289 119.606 119.800 0.158 0.000 2.416 164 Q HA 0.511 4.854 4.340 0.006 0.000 0.281 164 Q C -1.063 174.571 176.000 -0.609 0.000 1.067 164 Q CA -0.764 54.993 55.803 -0.076 0.000 0.809 164 Q CB 2.337 31.011 28.738 -0.107 0.000 1.418 164 Q HN -0.029 nan 8.270 nan 0.000 0.411 165 I N 0.978 120.988 120.570 -0.932 0.000 2.566 165 I HA 0.435 4.609 4.170 0.006 0.000 0.303 165 I C -1.168 174.504 176.117 -0.742 0.000 0.983 165 I CA -0.873 59.799 61.300 -1.047 0.000 1.235 165 I CB 1.201 38.459 38.000 -1.235 0.000 1.386 165 I HN 0.802 nan 8.210 nan 0.000 0.494 166 H N 5.222 124.092 119.070 -0.334 0.000 2.569 166 H HA 0.458 5.019 4.556 0.008 0.000 0.357 166 H C -1.414 173.778 175.328 -0.227 0.000 1.153 166 H CA -0.335 55.649 56.048 -0.107 0.000 1.193 166 H CB 1.547 31.288 29.762 -0.036 0.000 1.602 166 H HN 0.304 nan 8.280 nan 0.000 0.523 167 F N 1.510 121.602 119.950 0.238 0.000 2.411 167 F HA 0.465 4.996 4.527 0.005 0.000 0.352 167 F C -0.474 175.437 175.800 0.185 0.000 1.123 167 F CA -0.830 57.331 58.000 0.267 0.000 1.044 167 F CB 1.134 40.353 39.000 0.364 0.000 1.135 167 F HN 0.154 nan 8.300 nan 0.000 0.461 168 V N 2.924 122.977 119.914 0.232 0.000 2.525 168 V HA 0.258 4.382 4.120 0.006 0.000 0.299 168 V C -0.162 175.995 176.094 0.105 0.000 1.034 168 V CA -0.923 61.469 62.300 0.152 0.000 0.863 168 V CB 1.395 33.269 31.823 0.084 0.000 0.999 168 V HN 0.694 nan 8.190 nan 0.000 0.423 169 H N 2.944 122.051 119.070 0.062 0.000 2.707 169 H HA 0.105 4.663 4.556 0.004 0.000 0.359 169 H C 1.448 176.724 175.328 -0.088 0.000 1.113 169 H CA 0.793 56.840 56.048 -0.001 0.000 1.422 169 H CB 1.916 31.687 29.762 0.016 0.000 1.443 169 H HN 0.856 nan 8.280 nan 0.000 0.591 170 S N 2.913 118.352 115.700 -0.435 0.000 2.399 170 S HA -0.235 4.238 4.470 0.006 0.000 0.231 170 S C 1.829 176.436 174.600 0.012 0.000 1.022 170 S CA 1.266 59.328 58.200 -0.230 0.000 0.983 170 S CB -0.040 62.938 63.200 -0.371 0.000 0.803 170 S HN 0.661 nan 8.310 nan 0.000 0.480 171 Q N 2.523 122.396 119.800 0.121 0.000 2.167 171 Q HA -0.112 4.232 4.340 0.006 0.000 0.202 171 Q C 1.951 177.907 176.000 -0.074 0.000 0.970 171 Q CA 1.997 57.786 55.803 -0.024 0.000 0.855 171 Q CB -0.453 28.121 28.738 -0.274 0.000 0.911 171 Q HN 0.931 nan 8.270 nan 0.000 0.438 172 E N -0.994 119.166 120.200 -0.067 0.000 2.385 172 E HA -0.053 4.300 4.350 0.006 0.000 0.194 172 E C 1.819 178.434 176.600 0.025 0.000 1.013 172 E CA 0.058 56.455 56.400 -0.005 0.000 0.866 172 E CB -0.251 29.482 29.700 0.055 0.000 0.832 172 E HN 0.370 nan 8.360 nan 0.000 0.500 173 L N 0.586 121.844 121.223 0.058 0.000 2.027 173 L HA -0.125 4.219 4.340 0.006 0.000 0.206 173 L C 2.546 179.496 176.870 0.133 0.000 1.074 173 L CA 0.946 55.863 54.840 0.128 0.000 0.745 173 L CB -0.254 41.898 42.059 0.155 0.000 0.898 173 L HN 0.296 nan 8.230 nan 0.000 0.433 174 L N -0.876 120.411 121.223 0.107 0.000 2.131 174 L HA -0.184 4.160 4.340 0.006 0.000 0.210 174 L C 2.449 179.344 176.870 0.041 0.000 1.092 174 L CA 1.693 56.586 54.840 0.089 0.000 0.759 174 L CB -0.393 41.715 42.059 0.081 0.000 0.903 174 L HN 0.076 nan 8.230 nan 0.000 0.435 175 S N -0.483 115.223 115.700 0.010 0.000 2.368 175 S HA -0.074 4.400 4.470 0.006 0.000 0.224 175 S C 1.963 176.512 174.600 -0.085 0.000 1.029 175 S CA 1.097 59.284 58.200 -0.022 0.000 0.988 175 S CB -0.221 62.970 63.200 -0.015 0.000 0.838 175 S HN 0.493 nan 8.310 nan 0.000 0.462 176 R N -0.562 119.851 120.500 -0.144 0.000 2.193 176 R HA 0.066 4.409 4.340 0.006 0.000 0.213 176 R C -0.294 175.561 176.300 -0.742 0.000 1.055 176 R CA 0.782 56.636 56.100 -0.410 0.000 0.995 176 R CB 0.111 30.146 30.300 -0.441 0.000 0.893 176 R HN 0.386 nan 8.270 nan 0.000 0.459 177 Y N -0.515 119.792 120.300 0.012 0.000 2.529 177 Y HA 0.222 4.774 4.550 0.003 0.000 0.319 177 Y C -1.948 173.958 175.900 0.009 0.000 1.063 177 Y CA -2.234 55.871 58.100 0.009 0.000 1.178 177 Y CB 1.268 39.734 38.460 0.010 0.000 1.123 177 Y HN -0.053 nan 8.280 nan 0.000 0.625 178 P HA -0.099 nan 4.420 nan 0.000 0.221 178 P C 0.851 178.188 177.300 0.061 0.000 1.155 178 P CA 1.474 64.611 63.100 0.062 0.000 0.812 178 P CB 0.548 32.265 31.700 0.029 0.000 0.801 179 D N 0.127 120.567 120.400 0.066 0.000 2.123 179 D HA -0.082 4.562 4.640 0.006 0.000 0.200 179 D C 0.921 177.248 176.300 0.045 0.000 0.976 179 D CA 0.489 54.519 54.000 0.051 0.000 0.831 179 D CB -0.946 39.884 40.800 0.050 0.000 0.974 179 D HN 0.061 nan 8.370 nan 0.000 0.469 180 L N 2.463 123.726 121.223 0.066 0.000 2.483 180 L HA 0.064 4.408 4.340 0.006 0.000 0.275 180 L C 0.932 177.807 176.870 0.008 0.000 1.220 180 L CA -0.053 54.807 54.840 0.033 0.000 0.833 180 L CB 0.321 42.400 42.059 0.033 0.000 1.102 180 L HN 0.167 nan 8.230 nan 0.000 0.490 181 D N 1.288 121.672 120.400 -0.028 0.000 2.411 181 D HA 0.171 4.815 4.640 0.006 0.000 0.251 181 D C 0.855 177.099 176.300 -0.094 0.000 1.201 181 D CA 0.127 54.087 54.000 -0.067 0.000 0.996 181 D CB 1.203 41.953 40.800 -0.084 0.000 1.101 181 D HN 0.540 nan 8.370 nan 0.000 0.504 182 A N 1.562 124.281 122.820 -0.169 0.000 1.884 182 A HA -0.254 4.070 4.320 0.006 0.000 0.219 182 A C 2.053 179.527 177.584 -0.183 0.000 1.197 182 A CA 1.737 53.599 52.037 -0.291 0.000 0.637 182 A CB -0.547 18.185 19.000 -0.446 0.000 0.827 182 A HN 0.630 nan 8.150 nan 0.000 0.450 183 K N -0.846 119.478 120.400 -0.126 0.000 2.217 183 K HA -0.052 4.272 4.320 0.006 0.000 0.202 183 K C 1.987 178.567 176.600 -0.033 0.000 1.051 183 K CA 1.125 57.377 56.287 -0.060 0.000 0.952 183 K CB -0.758 31.711 32.500 -0.052 0.000 0.736 183 K HN 0.507 nan 8.250 nan 0.000 0.453 184 G N 1.104 109.875 108.800 -0.049 0.000 2.511 184 G HA2 -0.166 3.798 3.960 0.006 0.000 0.217 184 G HA3 -0.166 3.798 3.960 0.006 0.000 0.217 184 G C 1.628 176.471 174.900 -0.095 0.000 1.133 184 G CA -0.074 44.995 45.100 -0.052 0.000 0.792 184 G HN 0.203 nan 8.290 nan 0.000 0.539 185 R N 0.332 120.794 120.500 -0.064 0.000 2.090 185 R HA 0.023 4.366 4.340 0.006 0.000 0.228 185 R C 2.327 178.599 176.300 -0.046 0.000 1.110 185 R CA 1.055 57.122 56.100 -0.055 0.000 0.973 185 R CB -0.141 30.210 30.300 0.085 0.000 0.869 185 R HN 0.449 nan 8.270 nan 0.000 0.440 186 E N 0.354 120.569 120.200 0.024 0.000 2.107 186 E HA -0.184 4.170 4.350 0.006 0.000 0.191 186 E C 2.046 178.672 176.600 0.043 0.000 0.982 186 E CA 0.705 57.139 56.400 0.056 0.000 0.809 186 E CB -0.064 29.691 29.700 0.091 0.000 0.756 186 E HN 0.185 nan 8.360 nan 0.000 0.459 187 R N 1.193 121.713 120.500 0.034 0.000 2.081 187 R HA -0.146 4.198 4.340 0.006 0.000 0.235 187 R C 2.217 178.506 176.300 -0.018 0.000 1.131 187 R CA 1.466 57.628 56.100 0.103 0.000 0.960 187 R CB -0.217 30.139 30.300 0.093 0.000 0.856 187 R HN 0.134 nan 8.270 nan 0.000 0.436 188 A N 0.856 123.540 122.820 -0.226 0.000 1.858 188 A HA -0.153 4.171 4.320 0.006 0.000 0.216 188 A C 2.090 179.470 177.584 -0.340 0.000 1.190 188 A CA 1.454 53.191 52.037 -0.500 0.000 0.617 188 A CB -0.651 17.580 19.000 -1.283 0.000 0.827 188 A HN 0.409 nan 8.150 nan 0.000 0.443 189 I N -0.049 120.401 120.570 -0.199 0.000 2.361 189 I HA -0.170 4.004 4.170 0.006 0.000 0.251 189 I C 2.502 178.614 176.117 -0.010 0.000 1.133 189 I CA 1.161 62.454 61.300 -0.010 0.000 1.413 189 I CB -0.441 37.594 38.000 0.058 0.000 1.073 189 I HN 0.297 nan 8.210 nan 0.000 0.424 190 A N -0.396 122.437 122.820 0.022 0.000 1.929 190 A HA -0.210 4.113 4.320 0.006 0.000 0.216 190 A C 2.400 179.978 177.584 -0.011 0.000 1.176 190 A CA 1.693 53.806 52.037 0.127 0.000 0.628 190 A CB -0.532 18.677 19.000 0.348 0.000 0.816 190 A HN 0.397 nan 8.150 nan 0.000 0.444 191 K N -0.117 120.105 120.400 -0.297 0.000 2.103 191 K HA -0.116 4.208 4.320 0.006 0.000 0.204 191 K C 1.246 177.631 176.600 -0.359 0.000 1.052 191 K CA 1.447 57.319 56.287 -0.690 0.000 0.945 191 K CB -0.048 31.957 32.500 -0.826 0.000 0.722 191 K HN 0.451 nan 8.250 nan 0.000 0.443 192 D N 0.268 120.549 120.400 -0.198 0.000 2.097 192 D HA -0.155 4.488 4.640 0.006 0.000 0.197 192 D C 1.575 177.815 176.300 -0.099 0.000 0.984 192 D CA 1.117 55.050 54.000 -0.113 0.000 0.826 192 D CB 0.050 40.832 40.800 -0.031 0.000 0.973 192 D HN 0.144 nan 8.370 nan 0.000 0.460 193 L N -1.276 119.904 121.223 -0.072 0.000 2.537 193 L HA 0.292 4.636 4.340 0.006 0.000 0.224 193 L C 1.822 178.717 176.870 0.041 0.000 1.065 193 L CA 1.113 55.922 54.840 -0.052 0.000 0.860 193 L CB 0.131 42.157 42.059 -0.056 0.000 1.086 193 L HN 0.269 nan 8.230 nan 0.000 0.482 194 G N -0.286 108.544 108.800 0.049 0.000 2.304 194 G HA2 -0.164 3.800 3.960 0.006 0.000 0.252 194 G HA3 -0.164 3.800 3.960 0.006 0.000 0.252 194 G C 0.483 175.423 174.900 0.066 0.000 1.014 194 G CA 0.309 45.475 45.100 0.109 0.000 0.619 194 G HN 0.978 nan 8.290 nan 0.000 0.525 195 A N -0.940 121.866 122.820 -0.024 0.000 2.538 195 A HA 0.718 5.042 4.320 0.006 0.000 0.293 195 A C -0.468 176.995 177.584 -0.201 0.000 1.065 195 A CA 0.438 52.337 52.037 -0.230 0.000 0.936 195 A CB 0.749 19.316 19.000 -0.721 0.000 1.481 195 A HN 1.983 nan 8.150 nan 0.000 0.394 196 V N -0.088 119.757 119.914 -0.115 0.000 2.448 196 V HA 0.852 4.975 4.120 0.006 0.000 0.295 196 V C -0.596 175.428 176.094 -0.117 0.000 1.025 196 V CA -0.890 61.350 62.300 -0.100 0.000 0.859 196 V CB 1.331 33.136 31.823 -0.031 0.000 0.988 196 V HN 0.904 nan 8.190 nan 0.000 0.431 197 F N 5.982 125.703 119.950 -0.383 0.000 2.413 197 F HA 0.613 5.144 4.527 0.007 0.000 0.359 197 F C -0.163 175.558 175.800 -0.131 0.000 1.122 197 F CA -0.870 56.952 58.000 -0.296 0.000 1.160 197 F CB 1.250 39.918 39.000 -0.554 0.000 1.146 197 F HN 0.591 nan 8.300 nan 0.000 0.514 198 L N 8.109 129.014 121.223 -0.530 0.000 2.282 198 L HA 0.360 4.703 4.340 0.006 0.000 0.287 198 L C -0.654 175.895 176.870 -0.535 0.000 1.075 198 L CA -0.244 54.343 54.840 -0.422 0.000 0.839 198 L CB 0.393 42.217 42.059 -0.393 0.000 1.219 198 L HN 0.343 nan 8.230 nan 0.000 0.434 199 V N 4.145 123.861 119.914 -0.329 0.000 2.775 199 V HA 0.527 4.651 4.120 0.006 0.000 0.299 199 V C 1.087 176.894 176.094 -0.478 0.000 1.062 199 V CA 0.200 62.367 62.300 -0.222 0.000 1.063 199 V CB 0.801 32.683 31.823 0.099 0.000 0.994 199 V HN 0.971 nan 8.190 nan 0.000 0.483 200 G N 4.355 113.029 108.800 -0.211 0.000 2.452 200 G HA2 -0.156 3.807 3.960 0.006 0.000 0.275 200 G HA3 -0.156 3.807 3.960 0.006 0.000 0.275 200 G C -0.426 174.402 174.900 -0.121 0.000 1.131 200 G CA -0.536 44.491 45.100 -0.122 0.000 1.031 200 G HN 0.492 nan 8.290 nan 0.000 0.511 201 I N 0.807 121.321 120.570 -0.093 0.000 2.307 201 I HA 0.559 4.733 4.170 0.006 0.000 0.287 201 I C 1.312 177.309 176.117 -0.200 0.000 1.054 201 I CA 0.818 62.038 61.300 -0.133 0.000 1.218 201 I CB 0.050 37.967 38.000 -0.137 0.000 1.398 201 I HN 0.862 nan 8.210 nan 0.000 0.475 202 G N 4.526 113.132 108.800 -0.323 0.000 3.382 202 G HA2 -0.089 3.874 3.960 0.006 0.000 0.214 202 G HA3 -0.089 3.874 3.960 0.006 0.000 0.214 202 G C 0.484 174.812 174.900 -0.954 0.000 1.025 202 G CA -0.155 44.429 45.100 -0.858 0.000 0.869 202 G HN 0.757 nan 8.290 nan 0.000 0.458 203 G N 0.729 109.338 108.800 -0.320 0.000 2.476 203 G HA2 0.509 4.473 3.960 0.006 0.000 0.286 203 G HA3 0.509 4.473 3.960 0.006 0.000 0.286 203 G C -0.284 174.615 174.900 -0.001 0.000 1.177 203 G CA -0.417 44.680 45.100 -0.005 0.000 0.870 203 G HN 0.139 nan 8.290 nan 0.000 0.528 204 K N 0.911 121.333 120.400 0.037 0.000 2.339 204 K HA 0.168 4.492 4.320 0.006 0.000 0.286 204 K C -0.045 176.592 176.600 0.061 0.000 1.050 204 K CA -0.420 55.882 56.287 0.026 0.000 0.956 204 K CB 1.454 33.961 32.500 0.012 0.000 0.990 204 K HN 0.081 nan 8.250 nan 0.000 0.475 205 L N 1.189 122.447 121.223 0.058 0.000 2.600 205 L HA 0.072 4.415 4.340 0.006 0.000 0.221 205 L C 2.133 179.029 176.870 0.042 0.000 1.197 205 L CA 0.573 55.455 54.840 0.069 0.000 0.838 205 L CB 0.042 42.151 42.059 0.084 0.000 1.474 205 L HN 0.751 nan 8.230 nan 0.000 0.514 206 S N -1.098 114.627 115.700 0.042 0.000 2.419 206 S HA -0.135 4.339 4.470 0.006 0.000 0.235 206 S C 0.768 175.375 174.600 0.011 0.000 1.019 206 S CA 0.990 59.208 58.200 0.029 0.000 0.982 206 S CB -0.725 62.492 63.200 0.030 0.000 0.789 206 S HN 0.751 nan 8.310 nan 0.000 0.490 207 D N 1.618 122.025 120.400 0.012 0.000 1.976 207 D HA 0.372 5.015 4.640 0.006 0.000 0.285 207 D C 1.107 177.348 176.300 -0.098 0.000 1.092 207 D CA 0.627 54.615 54.000 -0.020 0.000 0.993 207 D CB -0.953 39.873 40.800 0.043 0.000 1.167 207 D HN 0.354 nan 8.370 nan 0.000 0.454 208 G N -2.163 106.476 108.800 -0.270 0.000 4.867 208 G HA2 0.212 4.175 3.960 0.006 0.000 0.258 208 G HA3 0.212 4.175 3.960 0.006 0.000 0.258 208 G C -0.786 173.802 174.900 -0.520 0.000 0.999 208 G CA -0.369 44.527 45.100 -0.340 0.000 0.797 208 G HN 0.338 nan 8.290 nan 0.000 0.505 209 H N 0.623 119.681 119.070 -0.021 0.000 2.759 209 H HA 0.378 4.935 4.556 0.002 0.000 0.354 209 H C -0.118 175.183 175.328 -0.045 0.000 1.074 209 H CA -0.824 55.198 56.048 -0.043 0.000 1.226 209 H CB 1.980 31.709 29.762 -0.054 0.000 1.648 209 H HN 0.260 nan 8.280 nan 0.000 0.529 210 R N -0.002 120.523 120.500 0.042 0.000 2.827 210 R HA 0.046 4.389 4.340 0.006 0.000 0.269 210 R C 1.086 177.388 176.300 0.004 0.000 1.048 210 R CA -0.171 55.915 56.100 -0.022 0.000 1.173 210 R CB 0.281 30.495 30.300 -0.144 0.000 1.070 210 R HN 0.734 nan 8.270 nan 0.000 0.498 211 H N -1.426 117.594 119.070 -0.084 0.000 2.317 211 H HA 0.061 4.620 4.556 0.005 0.000 0.304 211 H C -0.292 174.980 175.328 -0.093 0.000 1.067 211 H CA 1.542 57.546 56.048 -0.074 0.000 1.352 211 H CB 0.439 30.148 29.762 -0.087 0.000 1.398 211 H HN 0.608 nan 8.280 nan 0.000 0.510 212 D N -0.734 119.695 120.400 0.048 0.000 2.819 212 D HA 0.179 4.823 4.640 0.006 0.000 0.232 212 D C -0.924 175.308 176.300 -0.113 0.000 1.160 212 D CA -0.598 53.374 54.000 -0.046 0.000 0.858 212 D CB 2.120 42.925 40.800 0.008 0.000 1.610 212 D HN 0.049 nan 8.370 nan 0.000 0.481 213 V N 2.592 122.426 119.914 -0.134 0.000 2.843 213 V HA 0.128 4.251 4.120 0.006 0.000 0.305 213 V C 0.588 176.559 176.094 -0.205 0.000 1.120 213 V CA 0.709 62.901 62.300 -0.180 0.000 1.254 213 V CB 0.444 32.190 31.823 -0.129 0.000 0.901 213 V HN 0.555 nan 8.190 nan 0.000 0.503 214 R N 3.387 123.696 120.500 -0.318 0.000 2.651 214 R HA 0.675 5.019 4.340 0.006 0.000 0.278 214 R C -0.475 175.681 176.300 -0.240 0.000 1.010 214 R CA 0.055 55.985 56.100 -0.283 0.000 0.896 214 R CB 1.606 31.691 30.300 -0.359 0.000 1.211 214 R HN 0.929 nan 8.270 nan 0.000 0.456 215 A N 4.882 127.600 122.820 -0.170 0.000 2.483 215 A HA 0.292 4.615 4.320 0.006 0.000 0.238 215 A C -1.658 175.934 177.584 0.013 0.000 1.070 215 A CA -0.988 50.977 52.037 -0.119 0.000 0.770 215 A CB -0.008 18.890 19.000 -0.170 0.000 1.008 215 A HN 0.776 nan 8.150 nan 0.000 0.497 216 P HA -0.132 nan 4.420 nan 0.000 0.220 216 P C 0.091 177.452 177.300 0.101 0.000 1.148 216 P CA 1.645 64.906 63.100 0.268 0.000 0.803 216 P CB -0.003 31.823 31.700 0.209 0.000 0.782 217 D N -2.158 118.278 120.400 0.061 0.000 2.398 217 D HA -0.021 4.623 4.640 0.006 0.000 0.210 217 D C 1.311 177.777 176.300 0.277 0.000 1.094 217 D CA -0.094 54.037 54.000 0.218 0.000 0.839 217 D CB -0.761 40.285 40.800 0.408 0.000 0.963 217 D HN 0.298 nan 8.370 nan 0.000 0.506 218 Y N -1.414 118.971 120.300 0.142 0.000 2.652 218 Y HA 0.395 4.949 4.550 0.007 0.000 0.275 218 Y C 0.037 176.015 175.900 0.131 0.000 1.133 218 Y CA -0.742 57.435 58.100 0.129 0.000 1.246 218 Y CB -0.159 38.326 38.460 0.042 0.000 1.334 218 Y HN -0.304 nan 8.280 nan 0.000 0.493 219 D N 2.161 122.591 120.400 0.050 0.000 2.210 219 D HA 0.099 4.743 4.640 0.006 0.000 0.249 219 D C -1.119 175.223 176.300 0.071 0.000 1.062 219 D CA -0.214 53.880 54.000 0.156 0.000 0.891 219 D CB 1.306 42.241 40.800 0.225 0.000 1.186 219 D HN 0.216 nan 8.370 nan 0.000 0.432 220 D N 2.907 123.353 120.400 0.077 0.000 2.411 220 D HA 0.040 4.684 4.640 0.006 0.000 0.225 220 D C 0.179 176.549 176.300 0.117 0.000 1.156 220 D CA -0.497 53.487 54.000 -0.028 0.000 0.874 220 D CB 0.351 41.173 40.800 0.037 0.000 1.034 220 D HN 0.531 nan 8.370 nan 0.000 0.502 221 W N 3.602 124.950 121.300 0.079 0.000 2.926 221 W HA 0.191 4.855 4.660 0.007 0.000 0.419 221 W C 0.085 176.673 176.519 0.115 0.000 0.993 221 W CA -0.545 56.850 57.345 0.083 0.000 2.025 221 W CB -0.899 28.582 29.460 0.036 0.000 1.152 221 W HN 0.357 nan 8.180 nan 0.000 0.659 222 S N -1.112 114.680 115.700 0.155 0.000 2.661 222 S HA 0.077 4.551 4.470 0.006 0.000 0.275 222 S C 0.336 175.013 174.600 0.128 0.000 1.075 222 S CA -0.011 58.285 58.200 0.160 0.000 1.251 222 S CB 0.071 63.293 63.200 0.036 0.000 1.167 222 S HN -0.078 nan 8.310 nan 0.000 0.648 223 T N 5.375 119.985 114.554 0.094 0.000 2.832 223 T HA 0.449 4.803 4.350 0.006 0.000 0.296 223 T C -2.874 171.891 174.700 0.108 0.000 0.968 223 T CA -0.916 61.229 62.100 0.075 0.000 1.107 223 T CB 0.893 69.797 68.868 0.059 0.000 0.916 223 T HN 0.105 nan 8.240 nan 0.000 0.517 224 P HA 0.161 nan 4.420 nan 0.000 0.271 224 P C -0.270 177.075 177.300 0.075 0.000 1.220 224 P CA -0.280 62.861 63.100 0.068 0.000 0.768 224 P CB 0.448 32.163 31.700 0.024 0.000 0.848 225 S N 1.567 117.319 115.700 0.087 0.000 2.713 225 S HA 0.192 4.666 4.470 0.006 0.000 0.283 225 S C 1.111 175.719 174.600 0.013 0.000 1.161 225 S CA -0.673 57.591 58.200 0.107 0.000 0.999 225 S CB 0.820 64.126 63.200 0.176 0.000 1.039 225 S HN 0.532 nan 8.310 nan 0.000 0.548 226 E N 0.133 120.353 120.200 0.033 0.000 2.515 226 E HA -0.066 4.287 4.350 0.006 0.000 0.201 226 E C 1.133 177.642 176.600 -0.152 0.000 1.071 226 E CA 0.172 56.554 56.400 -0.029 0.000 0.880 226 E CB -0.290 29.437 29.700 0.046 0.000 0.828 226 E HN 0.508 nan 8.360 nan 0.000 0.540 227 L N 0.330 121.399 121.223 -0.256 0.000 2.291 227 L HA 0.002 4.346 4.340 0.006 0.000 0.214 227 L C 1.605 178.320 176.870 -0.258 0.000 1.120 227 L CA 1.898 56.555 54.840 -0.304 0.000 0.799 227 L CB -0.636 41.240 42.059 -0.305 0.000 0.925 227 L HN 0.499 nan 8.230 nan 0.000 0.446 228 G N -1.653 106.967 108.800 -0.300 0.000 2.253 228 G HA2 -0.205 3.759 3.960 0.006 0.000 0.209 228 G HA3 -0.205 3.759 3.960 0.006 0.000 0.209 228 G C 0.111 174.606 174.900 -0.675 0.000 0.997 228 G CA 0.120 44.915 45.100 -0.508 0.000 0.640 228 G HN 0.518 nan 8.290 nan 0.000 0.496 229 H N -0.177 118.727 119.070 -0.278 0.000 2.906 229 H HA 0.797 5.357 4.556 0.007 0.000 0.337 229 H C 0.363 175.613 175.328 -0.130 0.000 1.257 229 H CA -0.276 55.559 56.048 -0.356 0.000 1.192 229 H CB 1.304 30.488 29.762 -0.964 0.000 1.912 229 H HN 0.568 nan 8.280 nan 0.000 0.573 230 A N 0.506 123.423 122.820 0.162 0.000 2.363 230 A HA 0.586 4.910 4.320 0.006 0.000 0.270 230 A C 0.436 178.252 177.584 0.387 0.000 1.121 230 A CA 0.438 52.618 52.037 0.238 0.000 0.800 230 A CB -0.703 18.434 19.000 0.228 0.000 1.052 230 A HN 1.223 nan 8.150 nan 0.000 0.493 231 G N 0.278 109.269 108.800 0.318 0.000 2.931 231 G HA2 0.273 4.237 3.960 0.006 0.000 0.675 231 G HA3 0.273 4.237 3.960 0.006 0.000 0.675 231 G C -0.841 174.255 174.900 0.327 0.000 1.339 231 G CA -0.790 44.510 45.100 0.333 0.000 0.866 231 G HN 0.871 nan 8.290 nan 0.000 0.616 232 L N 2.405 123.799 121.223 0.285 0.000 3.094 232 L HA 0.357 4.700 4.340 0.006 0.000 0.254 232 L C 0.984 178.044 176.870 0.317 0.000 1.298 232 L CA -0.360 54.662 54.840 0.304 0.000 1.050 232 L CB -1.095 41.096 42.059 0.219 0.000 1.420 232 L HN 0.836 nan 8.230 nan 0.000 0.548 233 N N -1.964 116.931 118.700 0.325 0.000 2.697 233 N HA 0.837 5.581 4.740 0.006 0.000 0.272 233 N C -0.174 175.457 175.510 0.203 0.000 1.381 233 N CA -0.469 52.766 53.050 0.308 0.000 0.797 233 N CB 2.661 41.301 38.487 0.256 0.000 1.523 233 N HN -0.069 nan 8.380 nan 0.000 0.518 234 G N -0.385 108.449 108.800 0.057 0.000 2.340 234 G HA2 0.275 4.239 3.960 0.006 0.000 0.299 234 G HA3 0.275 4.239 3.960 0.006 0.000 0.299 234 G C -2.322 172.296 174.900 -0.470 0.000 1.291 234 G CA -0.612 44.195 45.100 -0.489 0.000 0.841 234 G HN 0.612 nan 8.290 nan 0.000 0.500 235 D N -0.238 119.780 120.400 -0.635 0.000 2.340 235 D HA 0.576 5.219 4.640 0.006 0.000 0.240 235 D C -0.017 176.181 176.300 -0.170 0.000 1.001 235 D CA -0.276 53.580 54.000 -0.239 0.000 0.888 235 D CB 2.186 42.904 40.800 -0.137 0.000 1.310 235 D HN 0.418 nan 8.370 nan 0.000 0.474 236 I N 1.296 121.959 120.570 0.156 0.000 2.342 236 I HA 0.305 4.479 4.170 0.006 0.000 0.291 236 I C -0.227 175.973 176.117 0.139 0.000 1.010 236 I CA -0.408 61.022 61.300 0.216 0.000 1.308 236 I CB 0.642 38.838 38.000 0.327 0.000 1.400 236 I HN 0.025 nan 8.210 nan 0.000 0.488 237 L N 7.245 128.525 121.223 0.095 0.000 2.408 237 L HA 0.653 4.997 4.340 0.006 0.000 0.268 237 L C -0.500 176.452 176.870 0.136 0.000 0.986 237 L CA -0.734 54.172 54.840 0.111 0.000 0.820 237 L CB 2.341 44.432 42.059 0.053 0.000 1.303 237 L HN 0.461 nan 8.230 nan 0.000 0.411 238 V N -1.256 118.793 119.914 0.225 0.000 3.126 238 V HA 0.537 4.661 4.120 0.006 0.000 0.314 238 V C -1.104 175.177 176.094 0.313 0.000 1.138 238 V CA -0.790 61.652 62.300 0.236 0.000 1.034 238 V CB 2.250 34.214 31.823 0.236 0.000 1.075 238 V HN 0.866 nan 8.190 nan 0.000 0.442 239 W N 2.995 124.362 121.300 0.111 0.000 2.419 239 W HA 0.364 5.028 4.660 0.007 0.000 0.312 239 W C -0.144 176.473 176.519 0.164 0.000 1.323 239 W CA -0.097 57.321 57.345 0.122 0.000 1.293 239 W CB 0.821 30.336 29.460 0.092 0.000 1.324 239 W HN 0.907 nan 8.180 nan 0.000 0.512 240 N N 7.807 126.278 118.700 -0.382 0.000 2.420 240 N HA 0.100 4.844 4.740 0.006 0.000 0.249 240 N C -1.429 173.671 175.510 -0.682 0.000 1.033 240 N CA -1.284 51.554 53.050 -0.354 0.000 0.944 240 N CB 1.433 39.779 38.487 -0.235 0.000 1.113 240 N HN 0.209 nan 8.380 nan 0.000 0.502 241 P HA -0.033 nan 4.420 nan 0.000 0.235 241 P C 0.998 178.205 177.300 -0.156 0.000 1.177 241 P CA 0.440 63.438 63.100 -0.170 0.000 0.785 241 P CB 0.478 32.267 31.700 0.149 0.000 0.885 242 V N 0.368 120.154 119.914 -0.215 0.000 2.407 242 V HA -0.113 4.011 4.120 0.006 0.000 0.245 242 V C 2.415 178.412 176.094 -0.161 0.000 1.041 242 V CA 1.248 63.438 62.300 -0.183 0.000 1.040 242 V CB -0.954 30.740 31.823 -0.215 0.000 0.671 242 V HN 0.043 nan 8.190 nan 0.000 0.455 243 L N -0.267 120.834 121.223 -0.203 0.000 2.554 243 L HA 0.149 4.493 4.340 0.006 0.000 0.226 243 L C 1.156 177.887 176.870 -0.232 0.000 1.137 243 L CA 0.902 55.638 54.840 -0.175 0.000 0.863 243 L CB -1.480 40.505 42.059 -0.124 0.000 0.985 243 L HN 0.511 nan 8.230 nan 0.000 0.451 244 E N 0.861 120.866 120.200 -0.326 0.000 2.202 244 E HA -0.255 4.099 4.350 0.006 0.000 0.214 244 E C -0.231 176.016 176.600 -0.588 0.000 1.303 244 E CA 0.699 56.888 56.400 -0.352 0.000 0.714 244 E CB -0.542 29.165 29.700 0.012 0.000 1.130 244 E HN 0.393 nan 8.360 nan 0.000 0.356 245 D N -2.006 117.787 120.400 -1.011 0.000 2.643 245 D HA 0.617 5.261 4.640 0.006 0.000 0.283 245 D C -1.049 174.890 176.300 -0.602 0.000 1.242 245 D CA 0.073 53.677 54.000 -0.660 0.000 0.863 245 D CB 1.087 41.761 40.800 -0.209 0.000 1.382 245 D HN 0.057 nan 8.370 nan 0.000 0.444 246 A N 0.607 123.398 122.820 -0.048 0.000 2.407 246 A HA 0.495 4.818 4.320 0.006 0.000 0.248 246 A C -0.885 176.752 177.584 0.088 0.000 1.082 246 A CA 0.024 52.139 52.037 0.130 0.000 0.785 246 A CB -0.106 19.002 19.000 0.180 0.000 1.020 246 A HN 0.383 nan 8.150 nan 0.000 0.489 247 F N 1.227 121.171 119.950 -0.010 0.000 2.577 247 F HA 0.318 4.848 4.527 0.005 0.000 0.344 247 F C 0.154 175.966 175.800 0.020 0.000 1.145 247 F CA -0.353 57.632 58.000 -0.025 0.000 0.996 247 F CB 1.324 40.305 39.000 -0.032 0.000 1.248 247 F HN 0.721 nan 8.300 nan 0.000 0.447 248 E N 5.481 125.540 120.200 -0.234 0.000 2.257 248 E HA 0.126 4.480 4.350 0.006 0.000 0.278 248 E C -0.155 176.420 176.600 -0.043 0.000 1.049 248 E CA -0.181 56.169 56.400 -0.084 0.000 0.876 248 E CB 0.835 30.482 29.700 -0.088 0.000 1.035 248 E HN 0.695 nan 8.360 nan 0.000 0.419 249 L N 2.691 124.009 121.223 0.159 0.000 2.425 249 L HA 0.204 4.548 4.340 0.006 0.000 0.215 249 L C 0.710 177.700 176.870 0.200 0.000 1.065 249 L CA 0.759 55.744 54.840 0.241 0.000 0.842 249 L CB -0.025 42.214 42.059 0.300 0.000 1.033 249 L HN 0.452 nan 8.230 nan 0.000 0.474 250 S N -1.236 114.579 115.700 0.192 0.000 2.565 250 S HA 0.495 4.969 4.470 0.006 0.000 0.274 250 S C -1.112 173.611 174.600 0.205 0.000 1.144 250 S CA -0.276 58.063 58.200 0.232 0.000 0.849 250 S CB 1.408 64.802 63.200 0.322 0.000 1.103 250 S HN 0.149 nan 8.310 nan 0.000 0.455 251 S N 3.607 119.432 115.700 0.208 0.000 2.594 251 S HA 0.832 5.306 4.470 0.006 0.000 0.296 251 S C -0.432 174.308 174.600 0.234 0.000 1.124 251 S CA -0.749 57.560 58.200 0.182 0.000 1.011 251 S CB 0.928 64.204 63.200 0.127 0.000 1.016 251 S HN 1.007 nan 8.310 nan 0.000 0.485 252 M N 1.799 121.580 119.600 0.303 0.000 2.779 252 M HA 1.017 5.501 4.480 0.006 0.000 0.277 252 M C -0.188 176.305 176.300 0.321 0.000 1.284 252 M CA -0.956 54.520 55.300 0.294 0.000 0.801 252 M CB 1.633 34.483 32.600 0.417 0.000 1.712 252 M HN 1.090 nan 8.290 nan 0.000 0.453 253 G N 0.536 109.486 108.800 0.251 0.000 2.376 253 G HA2 0.409 4.373 3.960 0.006 0.000 0.302 253 G HA3 0.409 4.373 3.960 0.006 0.000 0.302 253 G C -1.754 173.249 174.900 0.172 0.000 1.586 253 G CA -1.116 44.141 45.100 0.262 0.000 0.907 253 G HN 0.855 nan 8.290 nan 0.000 0.655 254 I N 0.550 121.221 120.570 0.169 0.000 2.710 254 I HA 0.169 4.343 4.170 0.006 0.000 0.286 254 I C 1.004 177.190 176.117 0.114 0.000 1.181 254 I CA 0.010 61.382 61.300 0.121 0.000 1.430 254 I CB 0.604 38.671 38.000 0.112 0.000 1.367 254 I HN 0.344 nan 8.210 nan 0.000 0.577 255 R N 4.279 124.835 120.500 0.093 0.000 2.357 255 R HA 0.336 4.679 4.340 0.006 0.000 0.296 255 R C -0.695 175.654 176.300 0.081 0.000 1.052 255 R CA -0.487 55.678 56.100 0.107 0.000 0.988 255 R CB 1.069 31.436 30.300 0.112 0.000 1.025 255 R HN 0.372 nan 8.270 nan 0.000 0.469 256 V N 4.091 124.052 119.914 0.079 0.000 2.872 256 V HA -0.172 3.952 4.120 0.006 0.000 0.302 256 V C 0.308 176.419 176.094 0.028 0.000 1.166 256 V CA 1.024 63.344 62.300 0.033 0.000 1.298 256 V CB 0.085 31.927 31.823 0.032 0.000 0.894 256 V HN 0.922 nan 8.190 nan 0.000 0.509 257 D N 3.828 124.228 120.400 0.001 0.000 2.588 257 D HA 0.544 5.188 4.640 0.006 0.000 0.268 257 D C 0.825 177.113 176.300 -0.019 0.000 1.176 257 D CA -0.019 53.972 54.000 -0.015 0.000 1.080 257 D CB 1.172 41.962 40.800 -0.017 0.000 1.186 257 D HN 0.453 nan 8.370 nan 0.000 0.619 258 A N -0.420 122.382 122.820 -0.031 0.000 1.933 258 A HA -0.163 4.161 4.320 0.006 0.000 0.218 258 A C 1.618 179.198 177.584 -0.006 0.000 1.175 258 A CA 1.631 53.653 52.037 -0.026 0.000 0.628 258 A CB -0.690 18.288 19.000 -0.036 0.000 0.814 258 A HN 0.586 nan 8.150 nan 0.000 0.444 259 D N -0.864 119.529 120.400 -0.011 0.000 2.183 259 D HA -0.056 4.588 4.640 0.006 0.000 0.205 259 D C 1.820 178.123 176.300 0.005 0.000 0.962 259 D CA 1.686 55.682 54.000 -0.006 0.000 0.849 259 D CB -0.240 40.546 40.800 -0.023 0.000 0.978 259 D HN 0.439 nan 8.370 nan 0.000 0.488 260 T N 1.976 116.524 114.554 -0.010 0.000 2.904 260 T HA -0.061 4.293 4.350 0.006 0.000 0.267 260 T C 1.926 176.599 174.700 -0.046 0.000 1.059 260 T CA 0.111 62.197 62.100 -0.023 0.000 1.137 260 T CB 0.007 68.839 68.868 -0.061 0.000 0.879 260 T HN 0.091 nan 8.240 nan 0.000 0.467 261 L N 1.073 122.291 121.223 -0.009 0.000 2.046 261 L HA -0.034 4.309 4.340 0.006 0.000 0.208 261 L C 2.023 178.919 176.870 0.043 0.000 1.077 261 L CA 1.889 56.748 54.840 0.032 0.000 0.747 261 L CB -0.443 41.666 42.059 0.084 0.000 0.896 261 L HN 0.236 nan 8.230 nan 0.000 0.432 262 K N -1.507 118.921 120.400 0.047 0.000 2.296 262 K HA -0.166 4.157 4.320 0.006 0.000 0.200 262 K C 1.896 178.541 176.600 0.075 0.000 1.048 262 K CA 0.630 56.951 56.287 0.056 0.000 0.966 262 K CB 0.004 32.533 32.500 0.048 0.000 0.754 262 K HN 0.368 nan 8.250 nan 0.000 0.466 263 H N 1.514 120.551 119.070 -0.054 0.000 2.343 263 H HA 0.016 4.576 4.556 0.006 0.000 0.303 263 H C 1.800 177.073 175.328 -0.092 0.000 1.068 263 H CA 1.630 57.636 56.048 -0.070 0.000 1.359 263 H CB 0.298 30.000 29.762 -0.099 0.000 1.402 263 H HN 0.112 nan 8.280 nan 0.000 0.515 264 Q N -0.781 118.869 119.800 -0.250 0.000 2.137 264 Q HA -0.026 4.318 4.340 0.006 0.000 0.198 264 Q C 2.093 178.059 176.000 -0.058 0.000 0.960 264 Q CA 0.757 56.329 55.803 -0.384 0.000 0.847 264 Q CB 0.168 28.490 28.738 -0.694 0.000 0.915 264 Q HN 0.287 nan 8.270 nan 0.000 0.448 265 L N 0.428 121.649 121.223 -0.004 0.000 2.127 265 L HA -0.148 4.195 4.340 0.006 0.000 0.211 265 L C 2.133 179.025 176.870 0.037 0.000 1.089 265 L CA 1.755 56.627 54.840 0.053 0.000 0.757 265 L CB -0.759 41.339 42.059 0.065 0.000 0.899 265 L HN 0.154 nan 8.230 nan 0.000 0.434 266 A N -1.711 121.114 122.820 0.009 0.000 2.119 266 A HA -0.007 4.317 4.320 0.006 0.000 0.216 266 A C 2.178 179.763 177.584 0.002 0.000 1.152 266 A CA 0.867 52.910 52.037 0.010 0.000 0.708 266 A CB -0.376 18.635 19.000 0.019 0.000 0.805 266 A HN 0.399 nan 8.150 nan 0.000 0.460 267 L N -0.720 120.498 121.223 -0.008 0.000 2.354 267 L HA -0.014 4.330 4.340 0.006 0.000 0.212 267 L C 2.472 179.412 176.870 0.116 0.000 1.091 267 L CA 1.458 56.327 54.840 0.047 0.000 0.828 267 L CB -0.173 41.934 42.059 0.079 0.000 0.973 267 L HN 0.552 nan 8.230 nan 0.000 0.461 268 T N -3.872 110.765 114.554 0.139 0.000 3.086 268 T HA 0.198 4.552 4.350 0.006 0.000 0.250 268 T C 1.354 176.087 174.700 0.056 0.000 1.074 268 T CA 0.428 62.591 62.100 0.105 0.000 0.988 268 T CB 0.450 69.404 68.868 0.143 0.000 0.988 268 T HN 0.381 nan 8.240 nan 0.000 0.530 269 G N 1.651 110.478 108.800 0.046 0.000 2.176 269 G HA2 -0.173 3.790 3.960 0.006 0.000 0.252 269 G HA3 -0.173 3.790 3.960 0.006 0.000 0.252 269 G C -0.251 174.664 174.900 0.025 0.000 1.024 269 G CA 0.108 45.226 45.100 0.029 0.000 0.755 269 G HN 0.582 nan 8.290 nan 0.000 0.507 270 D N 0.119 120.537 120.400 0.031 0.000 2.943 270 D HA 0.319 4.962 4.640 0.006 0.000 0.347 270 D C 0.999 177.303 176.300 0.008 0.000 1.305 270 D CA -0.292 53.719 54.000 0.018 0.000 0.870 270 D CB 0.541 41.358 40.800 0.029 0.000 1.081 270 D HN 0.493 nan 8.370 nan 0.000 0.492 271 E N 0.135 120.339 120.200 0.008 0.000 2.489 271 E HA -0.046 4.307 4.350 0.006 0.000 0.193 271 E C 1.413 178.008 176.600 -0.008 0.000 1.057 271 E CA 0.234 56.638 56.400 0.007 0.000 0.866 271 E CB 0.336 30.046 29.700 0.016 0.000 0.916 271 E HN 0.370 nan 8.360 nan 0.000 0.500 272 D N 0.425 120.812 120.400 -0.021 0.000 2.289 272 D HA -0.111 4.532 4.640 0.006 0.000 0.207 272 D C 1.518 177.780 176.300 -0.063 0.000 0.966 272 D CA 0.181 54.164 54.000 -0.028 0.000 0.868 272 D CB -0.058 40.730 40.800 -0.021 0.000 0.943 272 D HN 0.084 nan 8.370 nan 0.000 0.514 273 R N 0.071 120.496 120.500 -0.125 0.000 2.241 273 R HA -0.016 4.328 4.340 0.006 0.000 0.224 273 R C 2.103 178.273 176.300 -0.217 0.000 1.101 273 R CA 0.101 56.012 56.100 -0.315 0.000 0.995 273 R CB -0.112 29.841 30.300 -0.578 0.000 0.870 273 R HN 0.146 nan 8.270 nan 0.000 0.463 274 L N 1.139 122.328 121.223 -0.057 0.000 2.187 274 L HA -0.172 4.171 4.340 0.006 0.000 0.213 274 L C 1.184 178.086 176.870 0.053 0.000 1.100 274 L CA 1.835 56.695 54.840 0.033 0.000 0.765 274 L CB -0.549 41.528 42.059 0.030 0.000 0.904 274 L HN 0.271 nan 8.230 nan 0.000 0.437 275 E N -1.091 119.125 120.200 0.026 0.000 2.463 275 E HA 0.049 4.403 4.350 0.006 0.000 0.193 275 E C -0.073 176.565 176.600 0.064 0.000 1.041 275 E CA -0.398 56.025 56.400 0.039 0.000 0.879 275 E CB 0.396 30.108 29.700 0.021 0.000 0.997 275 E HN 0.150 nan 8.360 nan 0.000 0.478 276 L N 1.285 122.568 121.223 0.100 0.000 2.399 276 L HA 0.046 4.390 4.340 0.006 0.000 0.266 276 L C 1.701 178.706 176.870 0.225 0.000 1.114 276 L CA 0.433 55.374 54.840 0.169 0.000 0.804 276 L CB 0.929 43.130 42.059 0.236 0.000 1.146 276 L HN -0.038 nan 8.230 nan 0.000 0.451 277 E N 1.471 121.792 120.200 0.202 0.000 2.065 277 E HA -0.296 4.057 4.350 0.006 0.000 0.201 277 E C 1.793 178.516 176.600 0.205 0.000 1.016 277 E CA 2.290 58.794 56.400 0.173 0.000 0.818 277 E CB -0.148 29.647 29.700 0.159 0.000 0.749 277 E HN 0.733 nan 8.360 nan 0.000 0.453 278 W N 1.227 122.583 121.300 0.093 0.000 2.409 278 W HA -0.130 4.533 4.660 0.006 0.000 0.299 278 W C 2.285 178.755 176.519 -0.081 0.000 1.203 278 W CA 1.908 59.245 57.345 -0.013 0.000 1.298 278 W CB -0.256 29.168 29.460 -0.060 0.000 1.127 278 W HN 0.225 nan 8.180 nan 0.000 0.528 279 H N -0.493 118.780 119.070 0.338 0.000 2.395 279 H HA -0.098 4.462 4.556 0.006 0.000 0.299 279 H C 2.043 177.357 175.328 -0.024 0.000 1.070 279 H CA 1.621 57.773 56.048 0.174 0.000 1.356 279 H CB -0.439 29.485 29.762 0.269 0.000 1.401 279 H HN 0.366 nan 8.280 nan 0.000 0.524 280 Q N 0.382 120.252 119.800 0.117 0.000 2.119 280 Q HA -0.046 4.298 4.340 0.006 0.000 0.201 280 Q C 2.515 178.478 176.000 -0.061 0.000 0.972 280 Q CA 1.000 56.821 55.803 0.030 0.000 0.847 280 Q CB 0.053 28.821 28.738 0.050 0.000 0.903 280 Q HN 0.383 nan 8.270 nan 0.000 0.433 281 A N 0.578 123.325 122.820 -0.121 0.000 2.014 281 A HA -0.131 4.193 4.320 0.006 0.000 0.218 281 A C 1.967 179.381 177.584 -0.284 0.000 1.163 281 A CA 0.747 52.672 52.037 -0.186 0.000 0.652 281 A CB -0.390 18.492 19.000 -0.196 0.000 0.808 281 A HN 0.347 nan 8.150 nan 0.000 0.449 282 L N -0.954 120.007 121.223 -0.437 0.000 2.056 282 L HA -0.052 4.291 4.340 0.006 0.000 0.207 282 L C 2.067 178.796 176.870 -0.234 0.000 1.078 282 L CA 1.598 56.168 54.840 -0.451 0.000 0.749 282 L CB -0.484 41.172 42.059 -0.672 0.000 0.901 282 L HN 0.246 nan 8.230 nan 0.000 0.433 283 L N -0.353 120.775 121.223 -0.160 0.000 2.141 283 L HA -0.080 4.264 4.340 0.006 0.000 0.209 283 L C 2.460 179.285 176.870 -0.075 0.000 1.094 283 L CA 1.523 56.313 54.840 -0.084 0.000 0.763 283 L CB -0.584 41.453 42.059 -0.037 0.000 0.908 283 L HN 0.226 nan 8.230 nan 0.000 0.437 284 R N -0.631 119.817 120.500 -0.085 0.000 2.320 284 R HA 0.198 4.542 4.340 0.006 0.000 0.211 284 R C 0.714 176.966 176.300 -0.079 0.000 0.931 284 R CA 0.538 56.597 56.100 -0.069 0.000 1.071 284 R CB -0.153 30.111 30.300 -0.061 0.000 1.025 284 R HN 0.372 nan 8.270 nan 0.000 0.495 285 G N 2.053 110.792 108.800 -0.102 0.000 2.350 285 G HA2 -0.274 3.690 3.960 0.006 0.000 0.298 285 G HA3 -0.274 3.690 3.960 0.006 0.000 0.298 285 G C 0.180 175.022 174.900 -0.097 0.000 1.037 285 G CA 0.289 45.331 45.100 -0.098 0.000 1.074 285 G HN 0.503 nan 8.290 nan 0.000 0.511 286 E N -0.994 119.130 120.200 -0.128 0.000 2.481 286 E HA 0.242 4.596 4.350 0.006 0.000 0.198 286 E C 1.229 177.752 176.600 -0.128 0.000 1.027 286 E CA 0.212 56.542 56.400 -0.116 0.000 0.900 286 E CB 0.421 30.049 29.700 -0.121 0.000 0.993 286 E HN 0.655 nan 8.360 nan 0.000 0.482 287 M N 1.211 120.718 119.600 -0.156 0.000 2.598 287 M HA 0.394 4.878 4.480 0.006 0.000 0.317 287 M C -2.446 173.800 176.300 -0.091 0.000 1.179 287 M CA -2.091 53.123 55.300 -0.143 0.000 0.936 287 M CB 1.616 34.077 32.600 -0.231 0.000 1.713 287 M HN -0.237 nan 8.290 nan 0.000 0.460 288 P HA 0.174 nan 4.420 nan 0.000 0.276 288 P C -1.349 175.938 177.300 -0.022 0.000 1.261 288 P CA -0.532 62.555 63.100 -0.022 0.000 0.800 288 P CB 0.438 32.143 31.700 0.009 0.000 1.066 289 Q N 0.874 120.671 119.800 -0.005 0.000 2.279 289 Q HA 0.438 4.782 4.340 0.006 0.000 0.256 289 Q C -0.719 175.295 176.000 0.023 0.000 0.937 289 Q CA 0.067 55.874 55.803 0.008 0.000 0.933 289 Q CB -0.112 28.632 28.738 0.010 0.000 1.189 289 Q HN 0.589 nan 8.270 nan 0.000 0.417 290 T N 1.429 116.001 114.554 0.029 0.000 2.901 290 T HA 0.661 5.015 4.350 0.006 0.000 0.293 290 T C -0.557 174.168 174.700 0.043 0.000 1.084 290 T CA -0.930 61.190 62.100 0.034 0.000 1.008 290 T CB 0.932 69.808 68.868 0.012 0.000 1.170 290 T HN 0.672 nan 8.240 nan 0.000 0.509 291 I N 0.604 121.207 120.570 0.057 0.000 2.441 291 I HA 0.754 4.928 4.170 0.006 0.000 0.295 291 I C -0.014 176.019 176.117 -0.141 0.000 0.994 291 I CA -0.305 61.022 61.300 0.044 0.000 1.144 291 I CB 1.152 39.242 38.000 0.151 0.000 1.314 291 I HN 1.088 nan 8.210 nan 0.000 0.445 292 G N 3.757 112.342 108.800 -0.358 0.000 2.682 292 G HA2 0.784 4.748 3.960 0.006 0.000 0.290 292 G HA3 0.784 4.748 3.960 0.006 0.000 0.290 292 G C -1.218 173.151 174.900 -0.885 0.000 1.425 292 G CA -0.357 44.180 45.100 -0.937 0.000 0.807 292 G HN 0.996 nan 8.290 nan 0.000 0.482 293 G N -2.073 105.983 108.800 -1.239 0.000 2.441 293 G HA2 0.669 4.633 3.960 0.006 0.000 0.294 293 G HA3 0.669 4.633 3.960 0.006 0.000 0.294 293 G C -0.872 173.856 174.900 -0.287 0.000 1.393 293 G CA 0.268 45.082 45.100 -0.476 0.000 0.796 293 G HN 1.483 nan 8.290 nan 0.000 0.494 294 G N -0.382 108.460 108.800 0.070 0.000 2.557 294 G HA2 0.603 4.566 3.960 0.006 0.000 0.310 294 G HA3 0.603 4.566 3.960 0.006 0.000 0.310 294 G C -0.593 174.494 174.900 0.312 0.000 1.328 294 G CA -0.529 44.683 45.100 0.187 0.000 0.945 294 G HN 0.611 nan 8.290 nan 0.000 0.494 295 I N 2.151 122.984 120.570 0.439 0.000 2.336 295 I HA 0.348 4.522 4.170 0.006 0.000 0.292 295 I C 1.086 177.411 176.117 0.348 0.000 0.991 295 I CA -0.792 60.763 61.300 0.425 0.000 1.227 295 I CB 1.918 40.240 38.000 0.537 0.000 1.366 295 I HN 0.509 nan 8.210 nan 0.000 0.466 296 G N 4.801 113.740 108.800 0.232 0.000 2.334 296 G HA2 0.097 4.061 3.960 0.006 0.000 0.261 296 G HA3 0.097 4.061 3.960 0.006 0.000 0.261 296 G C 0.485 175.460 174.900 0.125 0.000 1.257 296 G CA -0.281 44.898 45.100 0.131 0.000 0.935 296 G HN 0.774 nan 8.290 nan 0.000 0.480 297 Q N 1.871 121.624 119.800 -0.077 0.000 2.049 297 Q HA -0.093 4.251 4.340 0.006 0.000 0.198 297 Q C 2.682 178.619 176.000 -0.104 0.000 0.971 297 Q CA 1.581 57.209 55.803 -0.292 0.000 0.833 297 Q CB -0.017 28.337 28.738 -0.640 0.000 0.896 297 Q HN 0.601 nan 8.270 nan 0.000 0.434 298 S N 0.510 116.156 115.700 -0.091 0.000 2.395 298 S HA -0.001 4.472 4.470 0.006 0.000 0.225 298 S C 1.814 176.449 174.600 0.057 0.000 1.027 298 S CA 0.438 58.618 58.200 -0.033 0.000 0.965 298 S CB 0.011 63.176 63.200 -0.058 0.000 0.812 298 S HN 0.236 nan 8.310 nan 0.000 0.482 299 R N 0.887 121.447 120.500 0.101 0.000 2.096 299 R HA 0.018 4.361 4.340 0.006 0.000 0.235 299 R C 2.239 178.728 176.300 0.315 0.000 1.127 299 R CA 0.836 57.103 56.100 0.279 0.000 0.968 299 R CB -0.915 29.500 30.300 0.191 0.000 0.861 299 R HN 0.379 nan 8.270 nan 0.000 0.440 300 L N 0.460 121.783 121.223 0.166 0.000 2.095 300 L HA -0.022 4.322 4.340 0.006 0.000 0.204 300 L C 1.931 178.813 176.870 0.020 0.000 1.080 300 L CA 1.814 56.693 54.840 0.064 0.000 0.759 300 L CB -0.698 41.359 42.059 -0.003 0.000 0.914 300 L HN -0.011 nan 8.230 nan 0.000 0.439 301 T N 0.889 115.471 114.554 0.047 0.000 2.746 301 T HA -0.240 4.114 4.350 0.006 0.000 0.267 301 T C 1.861 176.558 174.700 -0.004 0.000 1.039 301 T CA 2.130 64.249 62.100 0.031 0.000 1.142 301 T CB -0.391 68.492 68.868 0.024 0.000 0.866 301 T HN 0.606 nan 8.240 nan 0.000 0.444 302 M N 0.265 119.863 119.600 -0.003 0.000 2.374 302 M HA 0.079 4.563 4.480 0.006 0.000 0.264 302 M C 2.090 178.313 176.300 -0.128 0.000 1.067 302 M CA 1.441 56.717 55.300 -0.040 0.000 1.103 302 M CB -0.410 32.199 32.600 0.016 0.000 1.402 302 M HN 0.119 nan 8.290 nan 0.000 0.444 303 L N 0.762 121.881 121.223 -0.173 0.000 2.131 303 L HA -0.019 4.324 4.340 0.006 0.000 0.206 303 L C 2.090 178.962 176.870 0.004 0.000 1.087 303 L CA 1.331 56.027 54.840 -0.240 0.000 0.767 303 L CB -0.204 41.653 42.059 -0.337 0.000 0.917 303 L HN 0.487 nan 8.230 nan 0.000 0.441 304 L N -1.009 120.230 121.223 0.026 0.000 2.375 304 L HA -0.075 4.269 4.340 0.006 0.000 0.215 304 L C 2.150 179.047 176.870 0.045 0.000 1.108 304 L CA 0.269 55.175 54.840 0.109 0.000 0.830 304 L CB 0.031 42.145 42.059 0.092 0.000 0.959 304 L HN 0.231 nan 8.230 nan 0.000 0.457 305 L N -1.013 120.196 121.223 -0.023 0.000 2.529 305 L HA 0.077 4.421 4.340 0.006 0.000 0.223 305 L C 0.327 177.129 176.870 -0.114 0.000 1.113 305 L CA 0.179 54.982 54.840 -0.062 0.000 0.861 305 L CB 0.051 42.058 42.059 -0.087 0.000 1.012 305 L HN 0.304 nan 8.230 nan 0.000 0.461 306 Q N 0.685 120.390 119.800 -0.159 0.000 2.451 306 Q HA -0.117 4.227 4.340 0.006 0.000 0.292 306 Q C -1.012 174.883 176.000 -0.175 0.000 1.390 306 Q CA 0.273 55.932 55.803 -0.240 0.000 0.753 306 Q CB -1.299 27.259 28.738 -0.299 0.000 1.128 306 Q HN 0.371 nan 8.270 nan 0.000 0.402 307 L N -0.245 120.893 121.223 -0.142 0.000 2.346 307 L HA 0.485 4.829 4.340 0.006 0.000 0.274 307 L C -1.628 175.190 176.870 -0.087 0.000 1.007 307 L CA -2.131 52.649 54.840 -0.100 0.000 0.818 307 L CB 1.398 43.413 42.059 -0.074 0.000 1.284 307 L HN -0.061 nan 8.230 nan 0.000 0.424 308 P HA 0.066 nan 4.420 nan 0.000 0.257 308 P C -0.330 176.945 177.300 -0.042 0.000 1.241 308 P CA 0.628 63.693 63.100 -0.058 0.000 0.816 308 P CB 0.318 31.989 31.700 -0.049 0.000 1.150 309 H N -0.516 118.484 119.070 -0.116 0.000 2.771 309 H HA 0.267 4.827 4.556 0.007 0.000 0.361 309 H C 0.458 175.717 175.328 -0.116 0.000 1.108 309 H CA -0.657 55.293 56.048 -0.165 0.000 1.201 309 H CB 2.315 31.912 29.762 -0.276 0.000 1.681 309 H HN -0.202 nan 8.280 nan 0.000 0.534 310 I N 2.895 123.375 120.570 -0.149 0.000 2.493 310 I HA -0.097 4.077 4.170 0.006 0.000 0.254 310 I C 1.973 178.206 176.117 0.193 0.000 1.160 310 I CA 1.501 62.824 61.300 0.040 0.000 1.445 310 I CB -0.057 37.971 38.000 0.046 0.000 1.086 310 I HN 0.770 nan 8.210 nan 0.000 0.433 311 G N -0.227 108.747 108.800 0.289 0.000 2.535 311 G HA2 -0.225 3.738 3.960 0.006 0.000 0.218 311 G HA3 -0.225 3.738 3.960 0.006 0.000 0.218 311 G C 1.424 176.404 174.900 0.134 0.000 1.122 311 G CA 0.325 45.589 45.100 0.274 0.000 0.769 311 G HN 0.500 nan 8.290 nan 0.000 0.549 312 Q N -0.696 119.148 119.800 0.073 0.000 2.424 312 Q HA 0.118 4.462 4.340 0.006 0.000 0.204 312 Q C 2.221 178.238 176.000 0.028 0.000 0.933 312 Q CA 0.683 56.504 55.803 0.030 0.000 0.929 312 Q CB 0.540 29.276 28.738 -0.003 0.000 1.037 312 Q HN 0.533 nan 8.270 nan 0.000 0.511 313 V N -3.782 116.159 119.914 0.045 0.000 3.477 313 V HA 0.260 4.383 4.120 0.006 0.000 0.297 313 V C 0.174 176.293 176.094 0.040 0.000 1.433 313 V CA -0.246 62.064 62.300 0.015 0.000 1.052 313 V CB 0.572 32.394 31.823 -0.002 0.000 0.895 313 V HN 0.030 nan 8.190 nan 0.000 0.438 314 Q N 0.655 120.521 119.800 0.108 0.000 2.389 314 Q HA 0.767 5.111 4.340 0.006 0.000 0.277 314 Q C -1.204 174.942 176.000 0.243 0.000 1.082 314 Q CA -0.273 55.618 55.803 0.147 0.000 0.810 314 Q CB 2.597 31.421 28.738 0.144 0.000 1.374 314 Q HN 0.497 nan 8.270 nan 0.000 0.422 315 A N 1.945 124.918 122.820 0.256 0.000 2.444 315 A HA 0.740 5.063 4.320 0.006 0.000 0.332 315 A C -0.216 177.509 177.584 0.235 0.000 1.430 315 A CA 0.235 52.418 52.037 0.242 0.000 0.975 315 A CB 0.371 19.475 19.000 0.174 0.000 1.147 315 A HN 0.707 nan 8.150 nan 0.000 0.524 316 G N 0.018 108.938 108.800 0.201 0.000 3.086 316 G HA2 0.662 4.626 3.960 0.006 0.000 0.282 316 G HA3 0.662 4.626 3.960 0.006 0.000 0.282 316 G C -0.599 174.083 174.900 -0.363 0.000 1.343 316 G CA 0.078 45.139 45.100 -0.065 0.000 0.895 316 G HN 1.522 nan 8.290 nan 0.000 0.557 317 V N -2.658 116.868 119.914 -0.646 0.000 2.435 317 V HA 0.842 4.966 4.120 0.006 0.000 0.290 317 V C -1.245 174.329 176.094 -0.866 0.000 1.030 317 V CA -1.084 60.891 62.300 -0.542 0.000 0.881 317 V CB 0.778 32.428 31.823 -0.289 0.000 0.983 317 V HN 0.641 nan 8.190 nan 0.000 0.445 318 W N 3.059 124.376 121.300 0.029 0.000 2.864 318 W HA 0.693 5.357 4.660 0.005 0.000 0.343 318 W C -2.368 174.158 176.519 0.012 0.000 1.109 318 W CA -2.225 55.136 57.345 0.025 0.000 1.192 318 W CB 1.621 31.080 29.460 -0.002 0.000 1.426 318 W HN 0.381 nan 8.180 nan 0.000 0.529 319 P HA 0.002 nan 4.420 nan 0.000 0.267 319 P C 0.488 177.868 177.300 0.134 0.000 1.200 319 P CA 0.439 63.636 63.100 0.161 0.000 0.772 319 P CB 0.695 32.484 31.700 0.148 0.000 0.855 320 A N 3.360 126.229 122.820 0.081 0.000 1.948 320 A HA -0.209 4.115 4.320 0.006 0.000 0.220 320 A C 2.105 179.711 177.584 0.037 0.000 1.177 320 A CA 2.246 54.316 52.037 0.053 0.000 0.636 320 A CB -1.441 17.579 19.000 0.034 0.000 0.815 320 A HN 0.572 nan 8.150 nan 0.000 0.449 321 A N -0.843 122.000 122.820 0.038 0.000 1.969 321 A HA 0.079 4.403 4.320 0.006 0.000 0.218 321 A C 2.298 179.880 177.584 -0.002 0.000 1.169 321 A CA 1.685 53.733 52.037 0.019 0.000 0.635 321 A CB -0.781 18.234 19.000 0.025 0.000 0.810 321 A HN 1.028 nan 8.150 nan 0.000 0.445 322 V N -0.447 119.469 119.914 0.003 0.000 2.649 322 V HA -0.093 4.031 4.120 0.006 0.000 0.248 322 V C 2.242 178.249 176.094 -0.145 0.000 1.054 322 V CA 1.749 63.994 62.300 -0.091 0.000 1.073 322 V CB -0.648 31.104 31.823 -0.118 0.000 0.699 322 V HN 0.573 nan 8.190 nan 0.000 0.463 323 R N 0.060 120.534 120.500 -0.044 0.000 2.103 323 R HA -0.192 4.152 4.340 0.006 0.000 0.242 323 R C 2.325 178.596 176.300 -0.048 0.000 1.142 323 R CA 2.357 58.437 56.100 -0.033 0.000 0.960 323 R CB -0.311 30.009 30.300 0.034 0.000 0.858 323 R HN 0.653 nan 8.270 nan 0.000 0.439 324 E N -0.345 119.835 120.200 -0.033 0.000 2.017 324 E HA -0.119 4.234 4.350 0.006 0.000 0.193 324 E C 1.850 178.421 176.600 -0.048 0.000 0.997 324 E CA 1.652 58.033 56.400 -0.031 0.000 0.804 324 E CB 0.105 29.794 29.700 -0.017 0.000 0.757 324 E HN 0.204 nan 8.360 nan 0.000 0.448 325 S N -0.164 115.498 115.700 -0.062 0.000 2.501 325 S HA 0.046 4.520 4.470 0.006 0.000 0.220 325 S C 0.314 174.859 174.600 -0.092 0.000 0.997 325 S CA 0.034 58.195 58.200 -0.064 0.000 0.919 325 S CB 0.722 63.892 63.200 -0.051 0.000 0.778 325 S HN -0.063 nan 8.310 nan 0.000 0.523 326 V N 4.149 123.977 119.914 -0.144 0.000 2.409 326 V HA 0.432 4.556 4.120 0.006 0.000 0.291 326 V C -2.486 173.508 176.094 -0.165 0.000 1.020 326 V CA -2.120 60.067 62.300 -0.188 0.000 0.848 326 V CB 1.491 33.096 31.823 -0.362 0.000 0.990 326 V HN 0.092 nan 8.190 nan 0.000 0.430 327 P HA 0.397 nan 4.420 nan 0.000 0.282 327 P C 0.042 177.297 177.300 -0.075 0.000 1.259 327 P CA -0.355 62.697 63.100 -0.080 0.000 0.826 327 P CB 1.627 33.294 31.700 -0.054 0.000 1.064 328 S N -1.234 114.441 115.700 -0.041 0.000 3.695 328 S HA -0.110 4.363 4.470 0.006 0.000 0.310 328 S C 0.295 174.892 174.600 -0.006 0.000 1.166 328 S CA 0.207 58.403 58.200 -0.007 0.000 0.882 328 S CB -2.010 61.185 63.200 -0.008 0.000 0.949 328 S HN 0.409 nan 8.310 nan 0.000 0.540 329 L N 1.294 122.497 121.223 -0.033 0.000 2.367 329 L HA 0.579 4.923 4.340 0.006 0.000 0.275 329 L C 0.677 177.601 176.870 0.090 0.000 1.129 329 L CA -0.173 54.655 54.840 -0.020 0.000 0.839 329 L CB 0.673 42.665 42.059 -0.112 0.000 1.133 329 L HN 0.413 nan 8.230 nan 0.000 0.453 330 L N 0.000 121.309 121.223 0.144 0.000 2.949 330 L HA 0.000 4.344 4.340 0.006 0.000 0.249 330 L CA 0.000 54.950 54.840 0.183 0.000 0.813 330 L CB 0.000 42.168 42.059 0.182 0.000 0.961 330 L HN 0.000 nan 8.230 nan 0.000 0.502