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 1yrt_1_A DATA FIRST_RESID 7 DATA SEQUENCE AGYANAADRE SGIPAAVLDG IKAVAKEKNA TLMFRLVNPH STSLIAEGVA DATA SEQUENCE TKGLGVHAKS SDWGLQAGYI PVNPNLSKLF GRAPEVIARA DNDVNSSLAH DATA SEQUENCE GHTAVDLTLS KERLDYLRQA GLVTGMADGV VASNHAGYEQ FEFRVKETSD DATA SEQUENCE GRYAVQYRRK GGDDFEAVKV IGNAAGIPLT ADIDMFAIMP HLSNFRDSAR DATA SEQUENCE SSVTSGDSVT DYLARTRRAX XXXXXXLDRE RIDLLWKIAR AGARSAVGTE DATA SEQUENCE ARRQFRYDGD MNIGVITDFE LEVRNALNRR AHAVGAQDVV QHGTEQNNPF DATA SEQUENCE PEADEKIFVV SATGESQMLT RGQLKEYIGQ QRGEGYVFYE NRAYGVAGKS DATA SEQUENCE LFDDGLGA 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.572 177.584 -0.019 0.000 1.274 7 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 7 A CB 0.000 19.012 19.000 0.020 0.000 0.831 8 G N -1.171 107.611 108.800 -0.029 0.000 1.980 8 G HA2 0.611 4.571 3.960 -0.001 0.000 0.298 8 G HA3 0.611 4.571 3.960 -0.001 0.000 0.298 8 G C -0.752 174.080 174.900 -0.115 0.000 1.505 8 G CA 0.362 45.395 45.100 -0.113 0.000 1.158 8 G HN 1.741 nan 8.290 nan 0.000 0.557 9 Y N -0.762 119.525 120.300 -0.021 0.000 2.861 9 Y HA -0.239 4.310 4.550 -0.001 0.000 0.091 9 Y C 1.485 177.382 175.900 -0.004 0.000 1.957 9 Y CA 0.050 58.139 58.100 -0.018 0.000 1.092 9 Y CB -0.792 37.648 38.460 -0.033 0.000 1.742 9 Y HN 1.048 nan 8.280 nan 0.000 0.314 10 A N 2.818 125.735 122.820 0.162 0.000 2.259 10 A HA 0.110 4.430 4.320 -0.001 0.000 0.208 10 A C 0.748 178.368 177.584 0.061 0.000 1.201 10 A CA 1.101 53.196 52.037 0.096 0.000 0.824 10 A CB -0.291 18.757 19.000 0.080 0.000 0.838 10 A HN 0.763 nan 8.150 nan 0.000 0.485 11 N N -3.906 114.820 118.700 0.043 0.000 3.308 11 N HA 0.410 5.150 4.740 -0.001 0.000 0.276 11 N C 0.760 176.245 175.510 -0.042 0.000 1.533 11 N CA -0.218 52.838 53.050 0.010 0.000 0.878 11 N CB 0.729 39.230 38.487 0.024 0.000 1.566 11 N HN -0.075 nan 8.380 nan 0.000 0.546 12 A N 0.328 123.121 122.820 -0.045 0.000 1.898 12 A HA 0.085 4.405 4.320 -0.001 0.000 0.216 12 A C 2.293 179.815 177.584 -0.104 0.000 1.181 12 A CA 2.309 54.297 52.037 -0.082 0.000 0.620 12 A CB -1.280 17.688 19.000 -0.053 0.000 0.819 12 A HN 0.793 nan 8.150 nan 0.000 0.442 13 A N 0.265 123.070 122.820 -0.026 0.000 1.908 13 A HA -0.233 4.087 4.320 -0.001 0.000 0.218 13 A C 1.760 179.284 177.584 -0.099 0.000 1.181 13 A CA 2.024 54.081 52.037 0.034 0.000 0.627 13 A CB -0.708 18.417 19.000 0.208 0.000 0.818 13 A HN 0.471 nan 8.150 nan 0.000 0.445 14 D N -0.431 119.933 120.400 -0.060 0.000 2.116 14 D HA -0.161 4.479 4.640 -0.001 0.000 0.193 14 D C 2.149 178.054 176.300 -0.660 0.000 0.998 14 D CA 1.422 55.265 54.000 -0.261 0.000 0.836 14 D CB -0.359 40.430 40.800 -0.019 0.000 0.951 14 D HN 0.501 nan 8.370 nan 0.000 0.449 15 R N 0.416 120.503 120.500 -0.689 0.000 2.148 15 R HA -0.005 4.334 4.340 -0.001 0.000 0.223 15 R C 1.990 177.987 176.300 -0.504 0.000 1.088 15 R CA 0.683 56.278 56.100 -0.840 0.000 0.985 15 R CB -0.030 29.921 30.300 -0.582 0.000 0.880 15 R HN 0.333 nan 8.270 nan 0.000 0.451 16 E N 0.365 120.337 120.200 -0.380 0.000 2.371 16 E HA -0.073 4.276 4.350 -0.001 0.000 0.194 16 E C 1.815 178.216 176.600 -0.333 0.000 1.012 16 E CA 0.939 57.173 56.400 -0.276 0.000 0.860 16 E CB 0.210 29.803 29.700 -0.178 0.000 0.811 16 E HN 0.294 nan 8.360 nan 0.000 0.502 17 S N -0.139 115.227 115.700 -0.556 0.000 2.419 17 S HA -0.072 4.398 4.470 -0.001 0.000 0.233 17 S C 1.907 176.258 174.600 -0.416 0.000 1.016 17 S CA 0.836 58.620 58.200 -0.694 0.000 0.974 17 S CB -0.279 62.008 63.200 -1.522 0.000 0.786 17 S HN 0.392 nan 8.310 nan 0.000 0.492 18 G N 0.920 109.520 108.800 -0.333 0.000 2.179 18 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.260 18 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.260 18 G C 0.076 174.873 174.900 -0.172 0.000 0.977 18 G CA 0.273 45.249 45.100 -0.206 0.000 0.641 18 G HN 0.620 nan 8.290 nan 0.000 0.533 19 I N 2.598 123.029 120.570 -0.232 0.000 2.416 19 I HA 0.247 4.417 4.170 -0.001 0.000 0.288 19 I C -1.754 174.356 176.117 -0.012 0.000 1.051 19 I CA -2.092 59.108 61.300 -0.166 0.000 1.375 19 I CB 1.031 38.866 38.000 -0.275 0.000 1.407 19 I HN -0.121 nan 8.210 nan 0.000 0.516 20 P HA -0.038 nan 4.420 nan 0.000 0.265 20 P C 0.417 177.644 177.300 -0.122 0.000 1.193 20 P CA 0.087 63.160 63.100 -0.046 0.000 0.765 20 P CB 0.822 32.470 31.700 -0.086 0.000 0.823 21 A N 4.333 126.904 122.820 -0.415 0.000 1.903 21 A HA -0.258 4.062 4.320 -0.001 0.000 0.219 21 A C 2.132 179.538 177.584 -0.295 0.000 1.191 21 A CA 2.499 54.124 52.037 -0.686 0.000 0.638 21 A CB -1.623 16.691 19.000 -1.143 0.000 0.823 21 A HN 0.561 nan 8.150 nan 0.000 0.451 22 A N -1.014 121.677 122.820 -0.216 0.000 1.898 22 A HA 0.081 4.400 4.320 -0.001 0.000 0.216 22 A C 2.240 179.769 177.584 -0.092 0.000 1.181 22 A CA 1.586 53.545 52.037 -0.130 0.000 0.620 22 A CB -0.861 18.079 19.000 -0.100 0.000 0.819 22 A HN 0.390 nan 8.150 nan 0.000 0.442 23 V N 0.096 119.955 119.914 -0.092 0.000 2.295 23 V HA -0.246 3.874 4.120 -0.001 0.000 0.246 23 V C 2.472 178.526 176.094 -0.068 0.000 1.049 23 V CA 1.889 64.144 62.300 -0.075 0.000 1.024 23 V CB -0.617 31.157 31.823 -0.081 0.000 0.648 23 V HN 0.627 nan 8.190 nan 0.000 0.447 24 L N -0.307 120.875 121.223 -0.068 0.000 2.083 24 L HA -0.202 4.138 4.340 -0.001 0.000 0.209 24 L C 2.339 179.209 176.870 0.001 0.000 1.083 24 L CA 1.858 56.680 54.840 -0.029 0.000 0.752 24 L CB -0.537 41.544 42.059 0.036 0.000 0.899 24 L HN 0.408 nan 8.230 nan 0.000 0.433 25 D N -0.212 120.174 120.400 -0.024 0.000 2.117 25 D HA -0.147 4.492 4.640 -0.001 0.000 0.197 25 D C 1.966 178.266 176.300 -0.001 0.000 0.987 25 D CA 1.461 55.455 54.000 -0.011 0.000 0.829 25 D CB -0.167 40.611 40.800 -0.036 0.000 0.961 25 D HN 0.461 nan 8.370 nan 0.000 0.460 26 G N 0.579 109.371 108.800 -0.013 0.000 2.408 26 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.217 26 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.217 26 G C 1.837 176.748 174.900 0.019 0.000 1.150 26 G CA 0.112 45.210 45.100 -0.004 0.000 0.776 26 G HN 0.257 nan 8.290 nan 0.000 0.542 27 I N 0.296 120.882 120.570 0.026 0.000 2.226 27 I HA -0.169 4.001 4.170 -0.001 0.000 0.245 27 I C 2.812 178.987 176.117 0.096 0.000 1.100 27 I CA 1.220 62.566 61.300 0.077 0.000 1.374 27 I CB -0.085 37.943 38.000 0.047 0.000 1.057 27 I HN 0.125 nan 8.210 nan 0.000 0.413 28 K N 0.702 121.146 120.400 0.073 0.000 2.057 28 K HA -0.117 4.202 4.320 -0.001 0.000 0.206 28 K C 2.259 178.894 176.600 0.058 0.000 1.050 28 K CA 1.421 57.751 56.287 0.071 0.000 0.935 28 K CB -0.256 32.280 32.500 0.060 0.000 0.715 28 K HN 0.295 nan 8.250 nan 0.000 0.439 29 A N 1.155 124.002 122.820 0.044 0.000 1.902 29 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 29 A C 2.381 179.991 177.584 0.044 0.000 1.181 29 A CA 1.418 53.477 52.037 0.036 0.000 0.623 29 A CB -0.634 18.379 19.000 0.022 0.000 0.818 29 A HN 0.071 nan 8.150 nan 0.000 0.443 30 V N -0.226 119.719 119.914 0.051 0.000 2.358 30 V HA -0.208 3.912 4.120 -0.001 0.000 0.246 30 V C 3.049 179.193 176.094 0.084 0.000 1.047 30 V CA 1.711 64.044 62.300 0.054 0.000 1.035 30 V CB -1.180 30.671 31.823 0.047 0.000 0.658 30 V HN 0.621 nan 8.190 nan 0.000 0.452 31 A N -0.195 122.688 122.820 0.104 0.000 1.917 31 A HA -0.278 4.042 4.320 -0.001 0.000 0.219 31 A C 2.318 179.970 177.584 0.114 0.000 1.182 31 A CA 2.154 54.265 52.037 0.123 0.000 0.633 31 A CB -0.422 18.643 19.000 0.108 0.000 0.819 31 A HN 0.531 nan 8.150 nan 0.000 0.448 32 K N -0.742 119.709 120.400 0.084 0.000 2.103 32 K HA -0.087 4.232 4.320 -0.001 0.000 0.204 32 K C 1.969 178.613 176.600 0.074 0.000 1.052 32 K CA 1.356 57.687 56.287 0.074 0.000 0.945 32 K CB -0.143 32.388 32.500 0.051 0.000 0.722 32 K HN 0.639 nan 8.250 nan 0.000 0.443 33 E N 0.911 121.149 120.200 0.064 0.000 2.072 33 E HA -0.132 4.218 4.350 -0.001 0.000 0.191 33 E C 1.463 178.106 176.600 0.073 0.000 0.985 33 E CA 1.095 57.526 56.400 0.053 0.000 0.801 33 E CB 0.138 29.859 29.700 0.035 0.000 0.750 33 E HN 0.171 nan 8.360 nan 0.000 0.452 34 K N 0.443 120.908 120.400 0.107 0.000 2.404 34 K HA 0.063 4.383 4.320 -0.001 0.000 0.194 34 K C -0.188 176.571 176.600 0.265 0.000 1.023 34 K CA -0.064 56.328 56.287 0.174 0.000 1.094 34 K CB -0.045 32.542 32.500 0.145 0.000 0.841 34 K HN 0.133 nan 8.250 nan 0.000 0.523 35 N N 0.891 119.717 118.700 0.210 0.000 2.641 35 N HA -0.230 4.509 4.740 -0.001 0.000 0.267 35 N C -1.492 174.257 175.510 0.399 0.000 1.087 35 N CA 0.040 53.239 53.050 0.249 0.000 0.731 35 N CB -0.417 38.159 38.487 0.148 0.000 0.886 35 N HN 0.306 nan 8.380 nan 0.000 0.547 36 A N 1.406 124.444 122.820 0.363 0.000 2.547 36 A HA 0.542 4.862 4.320 -0.001 0.000 0.297 36 A C -0.191 177.506 177.584 0.188 0.000 1.056 36 A CA -0.449 51.811 52.037 0.372 0.000 0.688 36 A CB 1.727 21.009 19.000 0.470 0.000 1.282 36 A HN 0.217 nan 8.150 nan 0.000 0.400 37 T N 2.716 117.322 114.554 0.088 0.000 2.817 37 T HA 0.525 4.875 4.350 -0.001 0.000 0.293 37 T C -0.205 174.538 174.700 0.071 0.000 0.964 37 T CA 0.264 62.374 62.100 0.018 0.000 1.085 37 T CB -0.206 68.635 68.868 -0.046 0.000 0.921 37 T HN 0.408 nan 8.240 nan 0.000 0.502 38 L N 4.437 125.689 121.223 0.048 0.000 2.322 38 L HA 0.628 4.968 4.340 -0.001 0.000 0.281 38 L C -0.129 176.646 176.870 -0.158 0.000 1.014 38 L CA -0.706 54.104 54.840 -0.050 0.000 0.815 38 L CB 1.478 43.593 42.059 0.092 0.000 1.247 38 L HN 0.433 nan 8.230 nan 0.000 0.421 39 M N 2.938 122.328 119.600 -0.348 0.000 2.465 39 M HA 0.601 5.080 4.480 -0.001 0.000 0.316 39 M C -1.388 174.673 176.300 -0.397 0.000 1.121 39 M CA -0.295 54.892 55.300 -0.188 0.000 0.934 39 M CB 2.478 35.115 32.600 0.062 0.000 1.692 39 M HN 0.272 nan 8.290 nan 0.000 0.444 40 F N 0.165 120.209 119.950 0.157 0.000 2.588 40 F HA 0.599 5.126 4.527 -0.000 0.000 0.314 40 F C -0.041 175.862 175.800 0.171 0.000 1.069 40 F CA -0.964 57.162 58.000 0.210 0.000 0.931 40 F CB 1.610 40.767 39.000 0.261 0.000 1.260 40 F HN 0.401 nan 8.300 nan 0.000 0.465 41 R N 1.482 122.193 120.500 0.352 0.000 2.490 41 R HA 0.519 4.859 4.340 -0.001 0.000 0.278 41 R C -0.743 175.669 176.300 0.187 0.000 1.069 41 R CA -0.854 55.378 56.100 0.220 0.000 1.080 41 R CB 0.752 31.181 30.300 0.215 0.000 1.030 41 R HN 0.534 nan 8.270 nan 0.000 0.491 42 L N 1.899 123.180 121.223 0.096 0.000 2.485 42 L HA 0.046 4.386 4.340 -0.001 0.000 0.275 42 L C 0.114 176.986 176.870 0.003 0.000 1.207 42 L CA -0.090 54.761 54.840 0.019 0.000 0.855 42 L CB 0.283 42.327 42.059 -0.026 0.000 1.114 42 L HN 0.272 nan 8.230 nan 0.000 0.485 43 V N 2.825 122.707 119.914 -0.053 0.000 2.465 43 V HA 0.076 4.196 4.120 -0.001 0.000 0.279 43 V C 0.576 176.622 176.094 -0.079 0.000 1.045 43 V CA -0.682 61.587 62.300 -0.052 0.000 0.938 43 V CB 1.345 33.119 31.823 -0.082 0.000 0.986 43 V HN 0.720 nan 8.190 nan 0.000 0.467 44 N N 7.680 126.339 118.700 -0.068 0.000 2.411 44 N HA 0.022 4.762 4.740 -0.001 0.000 0.265 44 N C -1.224 174.202 175.510 -0.139 0.000 1.266 44 N CA -1.156 51.828 53.050 -0.111 0.000 0.889 44 N CB 1.484 39.923 38.487 -0.080 0.000 1.069 44 N HN 0.373 nan 8.380 nan 0.000 0.476 45 P HA -0.144 nan 4.420 nan 0.000 0.222 45 P C 0.421 177.710 177.300 -0.018 0.000 1.142 45 P CA 1.330 64.366 63.100 -0.107 0.000 0.788 45 P CB 0.074 31.726 31.700 -0.080 0.000 0.767 46 H N -1.093 117.988 119.070 0.019 0.000 2.529 46 H HA 0.153 4.709 4.556 -0.001 0.000 0.277 46 H C 1.904 177.134 175.328 -0.163 0.000 0.999 46 H CA 0.586 56.633 56.048 -0.002 0.000 1.256 46 H CB -0.509 29.280 29.762 0.045 0.000 1.402 46 H HN 0.165 nan 8.280 nan 0.000 0.566 47 S N -0.263 115.408 115.700 -0.049 0.000 2.458 47 S HA -0.054 4.416 4.470 -0.001 0.000 0.223 47 S C 2.046 176.548 174.600 -0.162 0.000 1.019 47 S CA 0.666 58.791 58.200 -0.125 0.000 0.937 47 S CB 0.138 63.283 63.200 -0.092 0.000 0.788 47 S HN 0.450 nan 8.310 nan 0.000 0.511 48 T N 2.430 116.890 114.554 -0.157 0.000 2.592 48 T HA -0.158 4.192 4.350 -0.001 0.000 0.267 48 T C 2.041 176.633 174.700 -0.180 0.000 1.060 48 T CA 2.036 64.046 62.100 -0.151 0.000 1.167 48 T CB -0.656 68.141 68.868 -0.118 0.000 0.863 48 T HN 0.360 nan 8.240 nan 0.000 0.431 49 S N 1.329 116.859 115.700 -0.283 0.000 2.382 49 S HA 0.042 4.511 4.470 -0.001 0.000 0.228 49 S C 2.101 176.586 174.600 -0.192 0.000 1.027 49 S CA 0.813 58.856 58.200 -0.262 0.000 0.991 49 S CB -0.521 62.430 63.200 -0.416 0.000 0.823 49 S HN 0.340 nan 8.310 nan 0.000 0.469 50 L N 0.988 122.078 121.223 -0.221 0.000 1.994 50 L HA -0.103 4.236 4.340 -0.001 0.000 0.208 50 L C 2.291 179.087 176.870 -0.124 0.000 1.071 50 L CA 1.292 56.022 54.840 -0.183 0.000 0.745 50 L CB -0.680 41.194 42.059 -0.307 0.000 0.892 50 L HN 0.271 nan 8.230 nan 0.000 0.431 51 I N 0.167 120.662 120.570 -0.125 0.000 2.194 51 I HA -0.335 3.835 4.170 -0.001 0.000 0.246 51 I C 2.813 178.892 176.117 -0.064 0.000 1.093 51 I CA 1.352 62.603 61.300 -0.081 0.000 1.355 51 I CB -0.449 37.503 38.000 -0.080 0.000 1.046 51 I HN 0.244 nan 8.210 nan 0.000 0.413 52 A N 0.932 123.705 122.820 -0.079 0.000 1.933 52 A HA -0.227 4.092 4.320 -0.001 0.000 0.218 52 A C 2.112 179.669 177.584 -0.046 0.000 1.175 52 A CA 1.841 53.839 52.037 -0.066 0.000 0.628 52 A CB -0.655 18.296 19.000 -0.081 0.000 0.814 52 A HN 0.673 nan 8.150 nan 0.000 0.444 53 E N -1.315 118.859 120.200 -0.044 0.000 2.476 53 E HA 0.347 4.697 4.350 -0.001 0.000 0.191 53 E C 0.851 177.449 176.600 -0.004 0.000 1.064 53 E CA 0.488 56.876 56.400 -0.019 0.000 0.866 53 E CB -0.372 29.321 29.700 -0.012 0.000 0.952 53 E HN 0.790 nan 8.360 nan 0.000 0.492 54 G N 0.537 109.333 108.800 -0.007 0.000 2.134 54 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.209 54 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.209 54 G C 0.179 175.090 174.900 0.018 0.000 0.993 54 G CA 0.003 45.109 45.100 0.011 0.000 0.669 54 G HN 0.200 nan 8.290 nan 0.000 0.519 55 V N 1.008 120.925 119.914 0.005 0.000 2.740 55 V HA 0.541 4.661 4.120 -0.001 0.000 0.303 55 V C 1.342 177.444 176.094 0.012 0.000 1.054 55 V CA 0.346 62.656 62.300 0.017 0.000 1.106 55 V CB 1.181 32.975 31.823 -0.047 0.000 0.957 55 V HN 1.114 nan 8.190 nan 0.000 0.486 56 A N 4.086 126.928 122.820 0.037 0.000 2.296 56 A HA 0.574 4.894 4.320 -0.001 0.000 0.264 56 A C 0.329 177.931 177.584 0.031 0.000 1.097 56 A CA -0.134 51.929 52.037 0.044 0.000 0.811 56 A CB 0.327 19.366 19.000 0.065 0.000 1.072 56 A HN 0.767 nan 8.150 nan 0.000 0.495 57 T N 1.050 115.630 114.554 0.045 0.000 2.829 57 T HA 0.448 4.798 4.350 -0.001 0.000 0.280 57 T C -0.071 174.669 174.700 0.067 0.000 0.999 57 T CA -0.621 61.502 62.100 0.038 0.000 0.983 57 T CB 0.824 69.711 68.868 0.031 0.000 0.968 57 T HN 0.731 nan 8.240 nan 0.000 0.446 58 K N 1.890 122.328 120.400 0.062 0.000 2.237 58 K HA 0.621 4.940 4.320 -0.001 0.000 0.270 58 K C 0.477 177.150 176.600 0.122 0.000 1.015 58 K CA -0.750 55.587 56.287 0.083 0.000 0.949 58 K CB 0.651 33.179 32.500 0.047 0.000 0.976 58 K HN 0.562 nan 8.250 nan 0.000 0.472 59 G N 1.577 110.464 108.800 0.144 0.000 2.522 59 G HA2 0.220 4.179 3.960 -0.001 0.000 0.304 59 G HA3 0.220 4.179 3.960 -0.001 0.000 0.304 59 G C 0.661 175.657 174.900 0.161 0.000 1.210 59 G CA -1.092 44.111 45.100 0.171 0.000 0.960 59 G HN 0.670 nan 8.290 nan 0.000 0.497 60 L N 0.461 121.780 121.223 0.160 0.000 2.189 60 L HA -0.094 4.246 4.340 -0.001 0.000 0.214 60 L C 2.858 179.808 176.870 0.133 0.000 1.097 60 L CA 1.348 56.252 54.840 0.106 0.000 0.764 60 L CB -0.229 41.857 42.059 0.046 0.000 0.900 60 L HN 0.704 nan 8.230 nan 0.000 0.436 61 G N -0.766 108.081 108.800 0.078 0.000 2.534 61 G HA2 -0.032 3.928 3.960 -0.001 0.000 0.217 61 G HA3 -0.032 3.928 3.960 -0.001 0.000 0.217 61 G C 0.683 175.483 174.900 -0.167 0.000 1.128 61 G CA -0.110 44.968 45.100 -0.038 0.000 0.784 61 G HN 0.148 nan 8.290 nan 0.000 0.542 62 V N 1.937 121.824 119.914 -0.045 0.000 2.387 62 V HA 0.180 4.300 4.120 -0.001 0.000 0.260 62 V C 0.698 176.862 176.094 0.116 0.000 1.054 62 V CA -0.362 61.869 62.300 -0.115 0.000 0.967 62 V CB 0.606 32.325 31.823 -0.173 0.000 1.036 62 V HN 0.271 nan 8.190 nan 0.000 0.481 63 H N 2.721 121.734 119.070 -0.096 0.000 2.595 63 H HA 0.401 4.957 4.556 -0.001 0.000 0.265 63 H C 1.441 176.733 175.328 -0.060 0.000 0.953 63 H CA 0.270 56.273 56.048 -0.074 0.000 1.197 63 H CB 0.069 29.786 29.762 -0.076 0.000 1.438 63 H HN 0.699 nan 8.280 nan 0.000 0.531 64 A N 1.916 124.768 122.820 0.053 0.000 2.561 64 A HA 0.074 4.394 4.320 -0.001 0.000 0.234 64 A C 0.368 177.963 177.584 0.018 0.000 1.055 64 A CA -0.056 51.992 52.037 0.019 0.000 0.756 64 A CB 0.266 19.256 19.000 -0.017 0.000 0.986 64 A HN 0.030 nan 8.150 nan 0.000 0.505 65 K N 1.784 122.199 120.400 0.024 0.000 2.249 65 K HA 0.271 4.591 4.320 -0.001 0.000 0.280 65 K C 0.807 177.422 176.600 0.026 0.000 1.033 65 K CA 0.102 56.408 56.287 0.031 0.000 0.946 65 K CB 1.194 33.724 32.500 0.051 0.000 1.005 65 K HN 0.858 nan 8.250 nan 0.000 0.469 66 S N 0.703 116.419 115.700 0.028 0.000 2.614 66 S HA 0.178 4.647 4.470 -0.001 0.000 0.265 66 S C 0.301 174.915 174.600 0.023 0.000 1.303 66 S CA -0.550 57.660 58.200 0.017 0.000 1.000 66 S CB 1.148 64.360 63.200 0.021 0.000 0.935 66 S HN 0.443 nan 8.310 nan 0.000 0.551 67 S N 0.089 115.772 115.700 -0.028 0.000 2.541 67 S HA 0.401 4.871 4.470 -0.001 0.000 0.283 67 S C -0.194 174.398 174.600 -0.013 0.000 1.196 67 S CA -0.533 57.614 58.200 -0.089 0.000 1.062 67 S CB 0.658 63.648 63.200 -0.350 0.000 1.009 67 S HN 0.834 nan 8.310 nan 0.000 0.502 68 D N 2.518 122.988 120.400 0.117 0.000 2.501 68 D HA 0.188 4.827 4.640 -0.001 0.000 0.224 68 D C 0.193 176.592 176.300 0.165 0.000 1.202 68 D CA -0.367 53.761 54.000 0.214 0.000 0.829 68 D CB -0.112 40.878 40.800 0.316 0.000 1.023 68 D HN 0.573 nan 8.370 nan 0.000 0.499 69 W N -0.328 120.844 121.300 -0.214 0.000 3.038 69 W HA 0.576 5.236 4.660 -0.001 0.000 0.347 69 W C 0.322 176.644 176.519 -0.329 0.000 1.219 69 W CA -0.817 56.321 57.345 -0.345 0.000 1.142 69 W CB 0.387 29.406 29.460 -0.734 0.000 1.484 69 W HN 0.186 nan 8.180 nan 0.000 0.586 70 G N 0.439 109.226 108.800 -0.021 0.000 2.749 70 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.242 70 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.242 70 G C 0.234 174.963 174.900 -0.284 0.000 1.364 70 G CA 0.313 45.302 45.100 -0.186 0.000 0.888 70 G HN 0.823 nan 8.290 nan 0.000 0.566 71 L N 0.966 122.002 121.223 -0.312 0.000 2.362 71 L HA -0.029 4.311 4.340 -0.001 0.000 0.219 71 L C 2.851 179.604 176.870 -0.195 0.000 1.134 71 L CA 1.886 56.609 54.840 -0.195 0.000 0.807 71 L CB -0.275 41.695 42.059 -0.148 0.000 0.927 71 L HN 0.746 nan 8.230 nan 0.000 0.447 72 Q N 0.501 120.097 119.800 -0.340 0.000 2.320 72 Q HA 0.176 4.516 4.340 -0.001 0.000 0.201 72 Q C 0.635 176.563 176.000 -0.119 0.000 0.910 72 Q CA 0.167 55.821 55.803 -0.250 0.000 0.946 72 Q CB -0.105 28.380 28.738 -0.423 0.000 1.062 72 Q HN 0.276 nan 8.270 nan 0.000 0.503 73 A N 0.670 123.385 122.820 -0.175 0.000 2.546 73 A HA 0.424 4.744 4.320 -0.001 0.000 0.243 73 A C 1.349 178.892 177.584 -0.069 0.000 1.063 73 A CA 0.926 52.859 52.037 -0.173 0.000 0.757 73 A CB -0.445 18.358 19.000 -0.328 0.000 0.991 73 A HN 0.808 nan 8.150 nan 0.000 0.503 74 G N 0.931 109.692 108.800 -0.064 0.000 2.258 74 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.233 74 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.233 74 G C 0.171 174.896 174.900 -0.290 0.000 1.006 74 G CA 0.546 45.553 45.100 -0.155 0.000 0.620 74 G HN 0.809 nan 8.290 nan 0.000 0.511 75 Y N 0.066 120.316 120.300 -0.083 0.000 2.458 75 Y HA 0.721 5.270 4.550 -0.001 0.000 0.322 75 Y C 1.070 176.915 175.900 -0.092 0.000 1.259 75 Y CA -0.758 57.291 58.100 -0.085 0.000 1.302 75 Y CB 0.968 39.362 38.460 -0.109 0.000 1.314 75 Y HN 0.067 nan 8.280 nan 0.000 0.509 76 I N 4.445 125.072 120.570 0.094 0.000 2.428 76 I HA 0.247 4.417 4.170 -0.001 0.000 0.279 76 I C -2.497 173.616 176.117 -0.006 0.000 1.040 76 I CA -2.232 59.079 61.300 0.018 0.000 1.171 76 I CB 1.047 39.051 38.000 0.006 0.000 1.312 76 I HN 0.215 nan 8.210 nan 0.000 0.470 77 P HA 0.065 nan 4.420 nan 0.000 0.271 77 P C 0.995 178.258 177.300 -0.061 0.000 1.216 77 P CA -0.098 62.945 63.100 -0.096 0.000 0.771 77 P CB 1.960 33.548 31.700 -0.186 0.000 0.864 78 V N 1.581 121.461 119.914 -0.056 0.000 2.407 78 V HA -0.154 3.966 4.120 -0.001 0.000 0.248 78 V C 1.409 177.498 176.094 -0.009 0.000 1.055 78 V CA 1.620 63.908 62.300 -0.020 0.000 1.049 78 V CB -1.089 30.732 31.823 -0.005 0.000 0.662 78 V HN 0.668 nan 8.190 nan 0.000 0.455 79 N N 0.593 119.271 118.700 -0.038 0.000 2.439 79 N HA 0.138 4.878 4.740 -0.001 0.000 0.243 79 N C -1.872 173.641 175.510 0.005 0.000 1.088 79 N CA -2.097 50.953 53.050 -0.000 0.000 0.940 79 N CB 1.631 40.108 38.487 -0.018 0.000 1.180 79 N HN 0.073 nan 8.380 nan 0.000 0.505 80 P HA -0.087 nan 4.420 nan 0.000 0.220 80 P C 0.588 177.985 177.300 0.160 0.000 1.144 80 P CA 0.948 64.099 63.100 0.084 0.000 0.800 80 P CB 0.293 32.043 31.700 0.084 0.000 0.772 81 N N -0.897 117.930 118.700 0.212 0.000 2.573 81 N HA -0.024 4.716 4.740 -0.001 0.000 0.187 81 N C 1.248 177.023 175.510 0.442 0.000 1.107 81 N CA 0.800 54.094 53.050 0.408 0.000 0.918 81 N CB -0.166 38.644 38.487 0.539 0.000 0.966 81 N HN 0.302 nan 8.380 nan 0.000 0.448 82 L N 0.086 121.367 121.223 0.096 0.000 2.616 82 L HA 0.100 4.440 4.340 -0.001 0.000 0.229 82 L C 1.299 178.048 176.870 -0.202 0.000 1.110 82 L CA -0.046 54.682 54.840 -0.188 0.000 0.884 82 L CB -0.039 41.716 42.059 -0.506 0.000 1.115 82 L HN 0.037 nan 8.230 nan 0.000 0.481 83 S N 0.158 115.901 115.700 0.073 0.000 2.632 83 S HA 0.056 4.526 4.470 -0.001 0.000 0.267 83 S C 1.237 176.055 174.600 0.364 0.000 1.193 83 S CA -0.539 57.719 58.200 0.096 0.000 1.003 83 S CB 0.615 63.871 63.200 0.094 0.000 1.073 83 S HN 0.306 nan 8.310 nan 0.000 0.553 84 K N -0.112 120.460 120.400 0.285 0.000 2.442 84 K HA 0.048 4.368 4.320 -0.001 0.000 0.198 84 K C 1.374 178.172 176.600 0.329 0.000 1.042 84 K CA 0.874 57.378 56.287 0.362 0.000 0.958 84 K CB -0.761 31.881 32.500 0.236 0.000 0.766 84 K HN 0.593 nan 8.250 nan 0.000 0.474 85 L N 1.130 122.523 121.223 0.283 0.000 2.650 85 L HA 0.012 4.351 4.340 -0.001 0.000 0.235 85 L C 1.834 178.859 176.870 0.259 0.000 1.149 85 L CA -0.161 54.809 54.840 0.218 0.000 0.887 85 L CB -0.577 41.573 42.059 0.152 0.000 1.021 85 L HN 0.098 nan 8.230 nan 0.000 0.441 86 F N 1.949 122.073 119.950 0.290 0.000 2.045 86 F HA -0.244 4.283 4.527 -0.001 0.000 0.297 86 F C 1.983 177.889 175.800 0.176 0.000 1.114 86 F CA 1.858 60.036 58.000 0.298 0.000 1.207 86 F CB -0.477 38.717 39.000 0.324 0.000 0.964 86 F HN 0.027 nan 8.300 nan 0.000 0.486 87 G N 1.803 110.340 108.800 -0.438 0.000 3.496 87 G HA2 0.138 4.098 3.960 -0.001 0.000 0.273 87 G HA3 0.138 4.098 3.960 -0.001 0.000 0.273 87 G C 0.219 174.974 174.900 -0.241 0.000 1.279 87 G CA -0.500 44.246 45.100 -0.590 0.000 1.041 87 G HN 0.029 nan 8.290 nan 0.000 0.539 88 R N 0.240 120.670 120.500 -0.116 0.000 2.637 88 R HA 0.527 4.867 4.340 -0.001 0.000 0.269 88 R C 0.834 177.110 176.300 -0.041 0.000 1.089 88 R CA -0.363 55.710 56.100 -0.045 0.000 1.177 88 R CB 0.290 30.595 30.300 0.008 0.000 1.091 88 R HN 0.155 nan 8.270 nan 0.000 0.540 89 A N 2.189 124.995 122.820 -0.023 0.000 2.433 89 A HA 0.126 4.445 4.320 -0.001 0.000 0.250 89 A C -1.302 176.280 177.584 -0.002 0.000 1.113 89 A CA -0.527 51.501 52.037 -0.016 0.000 0.794 89 A CB -0.480 18.515 19.000 -0.008 0.000 1.067 89 A HN 0.454 nan 8.150 nan 0.000 0.510 90 P HA -0.067 nan 4.420 nan 0.000 0.222 90 P C 1.441 178.752 177.300 0.018 0.000 1.153 90 P CA 0.957 64.064 63.100 0.013 0.000 0.798 90 P CB 0.179 31.885 31.700 0.010 0.000 0.796 91 E N 0.397 120.605 120.200 0.014 0.000 2.058 91 E HA -0.144 4.205 4.350 -0.001 0.000 0.194 91 E C 1.766 178.378 176.600 0.020 0.000 0.997 91 E CA 1.565 57.974 56.400 0.016 0.000 0.801 91 E CB -0.589 29.118 29.700 0.012 0.000 0.746 91 E HN -0.022 nan 8.360 nan 0.000 0.450 92 V N 1.597 121.522 119.914 0.019 0.000 2.220 92 V HA -0.289 3.830 4.120 -0.001 0.000 0.246 92 V C 2.710 178.825 176.094 0.035 0.000 1.049 92 V CA 2.154 64.468 62.300 0.024 0.000 1.003 92 V CB -0.638 31.198 31.823 0.022 0.000 0.634 92 V HN 0.256 nan 8.190 nan 0.000 0.444 93 I N 0.495 121.091 120.570 0.043 0.000 2.530 93 I HA -0.225 3.945 4.170 -0.001 0.000 0.257 93 I C 2.500 178.649 176.117 0.053 0.000 1.179 93 I CA 1.249 62.585 61.300 0.060 0.000 1.440 93 I CB -0.500 37.543 38.000 0.073 0.000 1.087 93 I HN 0.295 nan 8.210 nan 0.000 0.440 94 A N 0.629 123.474 122.820 0.041 0.000 1.872 94 A HA -0.117 4.203 4.320 -0.001 0.000 0.214 94 A C 2.425 180.029 177.584 0.034 0.000 1.187 94 A CA 1.021 53.081 52.037 0.037 0.000 0.614 94 A CB -0.317 18.701 19.000 0.030 0.000 0.826 94 A HN 0.207 nan 8.150 nan 0.000 0.442 95 R N -0.320 120.198 120.500 0.030 0.000 2.081 95 R HA -0.082 4.258 4.340 -0.001 0.000 0.235 95 R C 2.457 178.776 176.300 0.032 0.000 1.131 95 R CA 1.342 57.458 56.100 0.027 0.000 0.960 95 R CB -0.946 29.367 30.300 0.021 0.000 0.856 95 R HN 0.509 nan 8.270 nan 0.000 0.436 96 A N 1.703 124.544 122.820 0.035 0.000 1.948 96 A HA -0.212 4.108 4.320 -0.001 0.000 0.220 96 A C 1.764 179.370 177.584 0.037 0.000 1.177 96 A CA 1.828 53.888 52.037 0.039 0.000 0.636 96 A CB -0.418 18.612 19.000 0.050 0.000 0.815 96 A HN 0.203 nan 8.150 nan 0.000 0.449 97 D N 0.000 120.425 120.400 0.041 0.000 2.117 97 D HA -0.132 4.508 4.640 -0.001 0.000 0.197 97 D C 1.599 177.917 176.300 0.030 0.000 0.987 97 D CA 1.293 55.317 54.000 0.039 0.000 0.829 97 D CB -0.258 40.568 40.800 0.044 0.000 0.961 97 D HN 0.433 nan 8.370 nan 0.000 0.460 98 N N 1.073 119.789 118.700 0.027 0.000 2.171 98 N HA -0.113 4.626 4.740 -0.001 0.000 0.184 98 N C 1.351 176.864 175.510 0.005 0.000 1.021 98 N CA 0.725 53.787 53.050 0.020 0.000 0.854 98 N CB -0.406 38.095 38.487 0.023 0.000 0.994 98 N HN 0.180 nan 8.380 nan 0.000 0.426 99 D N 0.970 121.378 120.400 0.013 0.000 2.106 99 D HA -0.115 4.524 4.640 -0.001 0.000 0.191 99 D C 2.132 178.417 176.300 -0.026 0.000 0.997 99 D CA 0.763 54.766 54.000 0.006 0.000 0.834 99 D CB -0.472 40.357 40.800 0.048 0.000 0.956 99 D HN -0.008 nan 8.370 nan 0.000 0.448 100 V N 1.709 121.620 119.914 -0.006 0.000 2.287 100 V HA -0.240 3.879 4.120 -0.001 0.000 0.248 100 V C 2.041 178.132 176.094 -0.004 0.000 1.053 100 V CA 1.692 63.986 62.300 -0.010 0.000 1.027 100 V CB -0.485 31.342 31.823 0.007 0.000 0.646 100 V HN 0.212 nan 8.190 nan 0.000 0.447 101 N N -0.300 118.406 118.700 0.011 0.000 2.309 101 N HA -0.121 4.618 4.740 -0.001 0.000 0.182 101 N C 2.106 177.633 175.510 0.029 0.000 1.018 101 N CA 1.514 54.582 53.050 0.029 0.000 0.876 101 N CB -0.240 38.268 38.487 0.036 0.000 0.972 101 N HN 0.459 nan 8.380 nan 0.000 0.434 102 S N 0.582 116.264 115.700 -0.030 0.000 2.356 102 S HA -0.055 4.415 4.470 -0.001 0.000 0.223 102 S C 2.039 176.536 174.600 -0.171 0.000 1.032 102 S CA 1.261 59.386 58.200 -0.125 0.000 1.005 102 S CB -0.089 62.973 63.200 -0.229 0.000 0.867 102 S HN 0.261 nan 8.310 nan 0.000 0.449 103 S N 1.618 117.251 115.700 -0.111 0.000 2.382 103 S HA 0.050 4.519 4.470 -0.001 0.000 0.228 103 S C 1.756 176.494 174.600 0.230 0.000 1.027 103 S CA 1.145 59.347 58.200 0.002 0.000 0.991 103 S CB -0.439 62.643 63.200 -0.196 0.000 0.823 103 S HN 0.466 nan 8.310 nan 0.000 0.469 104 L N 0.839 122.150 121.223 0.146 0.000 2.201 104 L HA -0.023 4.316 4.340 -0.001 0.000 0.212 104 L C 2.559 179.532 176.870 0.171 0.000 1.105 104 L CA 0.932 55.867 54.840 0.158 0.000 0.775 104 L CB -0.539 41.578 42.059 0.096 0.000 0.913 104 L HN 0.331 nan 8.230 nan 0.000 0.440 105 A N -1.358 121.610 122.820 0.247 0.000 2.123 105 A HA -0.072 4.248 4.320 -0.001 0.000 0.214 105 A C 0.562 178.288 177.584 0.238 0.000 1.152 105 A CA 0.588 52.779 52.037 0.256 0.000 0.728 105 A CB -0.431 18.761 19.000 0.320 0.000 0.814 105 A HN 0.420 nan 8.150 nan 0.000 0.464 106 H N -1.263 117.840 119.070 0.055 0.000 2.421 106 H HA 0.458 5.014 4.556 -0.001 0.000 0.241 106 H C 1.253 176.556 175.328 -0.042 0.000 1.428 106 H CA -0.410 55.657 56.048 0.032 0.000 1.136 106 H CB -0.104 29.694 29.762 0.060 0.000 1.612 106 H HN 0.402 nan 8.280 nan 0.000 0.537 107 G N 0.058 108.865 108.800 0.011 0.000 2.267 107 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.257 107 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.257 107 G C 0.251 175.035 174.900 -0.193 0.000 0.998 107 G CA -0.128 44.899 45.100 -0.122 0.000 0.620 107 G HN 0.520 nan 8.290 nan 0.000 0.529 108 H N 1.567 120.674 119.070 0.062 0.000 2.551 108 H HA 0.504 5.060 4.556 -0.001 0.000 0.358 108 H C 0.756 176.107 175.328 0.038 0.000 1.151 108 H CA 0.954 57.029 56.048 0.046 0.000 1.374 108 H CB 1.169 30.955 29.762 0.039 0.000 1.473 108 H HN 0.459 nan 8.280 nan 0.000 0.574 109 T N -1.372 113.274 114.554 0.153 0.000 2.925 109 T HA 0.649 4.999 4.350 -0.001 0.000 0.285 109 T C 0.043 174.791 174.700 0.080 0.000 1.021 109 T CA -1.177 60.977 62.100 0.090 0.000 1.042 109 T CB 1.691 70.595 68.868 0.060 0.000 1.037 109 T HN 0.628 nan 8.240 nan 0.000 0.481 110 A N 2.230 125.082 122.820 0.054 0.000 2.273 110 A HA 0.656 4.976 4.320 -0.001 0.000 0.320 110 A C -0.251 177.348 177.584 0.023 0.000 1.358 110 A CA -0.688 51.371 52.037 0.036 0.000 0.910 110 A CB 0.033 19.053 19.000 0.033 0.000 1.159 110 A HN 0.786 nan 8.150 nan 0.000 0.526 111 V N 2.559 122.482 119.914 0.014 0.000 2.630 111 V HA 0.260 4.380 4.120 -0.001 0.000 0.305 111 V C -0.372 175.707 176.094 -0.027 0.000 1.046 111 V CA -0.892 61.407 62.300 -0.000 0.000 0.934 111 V CB 1.842 33.669 31.823 0.006 0.000 1.003 111 V HN 0.808 nan 8.190 nan 0.000 0.451 112 D N 2.919 123.304 120.400 -0.025 0.000 2.383 112 D HA 0.224 4.863 4.640 -0.001 0.000 0.252 112 D C -0.087 176.165 176.300 -0.080 0.000 1.166 112 D CA -0.159 53.820 54.000 -0.036 0.000 0.879 112 D CB 1.380 42.172 40.800 -0.014 0.000 1.164 112 D HN 0.334 nan 8.370 nan 0.000 0.462 113 L N 3.350 124.497 121.223 -0.128 0.000 2.477 113 L HA 0.198 4.538 4.340 -0.001 0.000 0.272 113 L C 0.174 176.948 176.870 -0.160 0.000 1.157 113 L CA 0.375 55.077 54.840 -0.231 0.000 0.889 113 L CB 0.237 42.094 42.059 -0.338 0.000 1.158 113 L HN 0.411 nan 8.230 nan 0.000 0.473 114 T N 4.336 118.796 114.554 -0.156 0.000 2.879 114 T HA 0.608 4.958 4.350 -0.001 0.000 0.290 114 T C -0.465 174.209 174.700 -0.044 0.000 0.993 114 T CA -0.805 61.257 62.100 -0.065 0.000 0.975 114 T CB 0.662 69.510 68.868 -0.033 0.000 0.981 114 T HN 0.516 nan 8.240 nan 0.000 0.439 115 L N 3.327 124.572 121.223 0.038 0.000 2.343 115 L HA 0.613 4.952 4.340 -0.001 0.000 0.275 115 L C 1.128 178.106 176.870 0.179 0.000 1.056 115 L CA -1.100 53.798 54.840 0.097 0.000 0.804 115 L CB 1.633 43.748 42.059 0.092 0.000 1.203 115 L HN 0.943 nan 8.230 nan 0.000 0.440 116 S N 0.805 116.595 115.700 0.150 0.000 2.600 116 S HA 0.109 4.579 4.470 -0.001 0.000 0.265 116 S C 0.881 175.604 174.600 0.205 0.000 1.325 116 S CA -0.526 57.765 58.200 0.152 0.000 1.002 116 S CB 1.264 64.524 63.200 0.099 0.000 0.921 116 S HN 0.743 nan 8.310 nan 0.000 0.554 117 K N 0.734 121.277 120.400 0.238 0.000 2.063 117 K HA -0.179 4.140 4.320 -0.001 0.000 0.208 117 K C 1.802 178.458 176.600 0.093 0.000 1.048 117 K CA 1.925 58.360 56.287 0.246 0.000 0.928 117 K CB -0.278 32.363 32.500 0.235 0.000 0.713 117 K HN 0.753 nan 8.250 nan 0.000 0.442 118 E N -0.096 120.155 120.200 0.087 0.000 2.072 118 E HA -0.188 4.162 4.350 -0.001 0.000 0.191 118 E C 1.933 178.582 176.600 0.082 0.000 0.985 118 E CA 1.291 57.731 56.400 0.067 0.000 0.801 118 E CB -0.056 29.676 29.700 0.052 0.000 0.750 118 E HN 0.245 nan 8.360 nan 0.000 0.452 119 R N 0.544 121.094 120.500 0.082 0.000 2.115 119 R HA -0.075 4.265 4.340 -0.001 0.000 0.230 119 R C 2.006 178.373 176.300 0.112 0.000 1.111 119 R CA 0.759 56.922 56.100 0.105 0.000 0.976 119 R CB -0.361 30.000 30.300 0.102 0.000 0.870 119 R HN 0.216 nan 8.270 nan 0.000 0.445 120 L N 0.834 122.076 121.223 0.031 0.000 2.093 120 L HA -0.086 4.254 4.340 -0.001 0.000 0.208 120 L C 1.052 177.891 176.870 -0.051 0.000 1.085 120 L CA 1.931 56.727 54.840 -0.073 0.000 0.755 120 L CB -0.482 41.391 42.059 -0.310 0.000 0.904 120 L HN 0.194 nan 8.230 nan 0.000 0.435 121 D N -1.418 118.975 120.400 -0.012 0.000 2.117 121 D HA -0.256 4.384 4.640 -0.001 0.000 0.198 121 D C 2.000 178.316 176.300 0.027 0.000 0.982 121 D CA 1.706 55.704 54.000 -0.004 0.000 0.828 121 D CB -0.410 40.401 40.800 0.019 0.000 0.967 121 D HN 0.518 nan 8.370 nan 0.000 0.464 122 Y N 1.741 122.023 120.300 -0.030 0.000 2.128 122 Y HA -0.200 4.350 4.550 -0.000 0.000 0.284 122 Y C 2.201 178.082 175.900 -0.032 0.000 1.154 122 Y CA 1.381 59.469 58.100 -0.020 0.000 1.149 122 Y CB -0.474 37.982 38.460 -0.007 0.000 0.976 122 Y HN -0.104 nan 8.280 nan 0.000 0.505 123 L N 0.024 121.239 121.223 -0.015 0.000 2.042 123 L HA -0.254 4.086 4.340 -0.001 0.000 0.210 123 L C 2.687 179.426 176.870 -0.219 0.000 1.076 123 L CA 1.721 56.471 54.840 -0.150 0.000 0.749 123 L CB -0.514 41.528 42.059 -0.028 0.000 0.893 123 L HN 0.228 nan 8.230 nan 0.000 0.432 124 R N -0.304 120.104 120.500 -0.153 0.000 2.090 124 R HA -0.179 4.161 4.340 -0.001 0.000 0.228 124 R C 2.254 178.465 176.300 -0.148 0.000 1.110 124 R CA 1.345 57.364 56.100 -0.135 0.000 0.973 124 R CB -0.231 30.010 30.300 -0.099 0.000 0.869 124 R HN 0.427 nan 8.270 nan 0.000 0.440 125 Q N 0.583 120.284 119.800 -0.166 0.000 2.297 125 Q HA -0.022 4.318 4.340 -0.001 0.000 0.204 125 Q C 1.551 177.424 176.000 -0.210 0.000 0.962 125 Q CA 1.447 57.160 55.803 -0.151 0.000 0.879 125 Q CB 0.117 28.791 28.738 -0.107 0.000 0.947 125 Q HN 0.271 nan 8.270 nan 0.000 0.462 126 A N -0.260 122.348 122.820 -0.353 0.000 2.218 126 A HA 0.391 4.711 4.320 -0.001 0.000 0.209 126 A C 1.655 179.115 177.584 -0.206 0.000 1.168 126 A CA 0.616 52.444 52.037 -0.349 0.000 0.804 126 A CB -0.372 18.252 19.000 -0.627 0.000 0.834 126 A HN 0.745 nan 8.150 nan 0.000 0.482 127 G N -1.034 107.658 108.800 -0.181 0.000 2.176 127 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.253 127 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.253 127 G C 0.856 175.678 174.900 -0.130 0.000 0.979 127 G CA 0.507 45.530 45.100 -0.127 0.000 0.641 127 G HN 0.404 nan 8.290 nan 0.000 0.530 128 L N -0.619 120.505 121.223 -0.165 0.000 2.141 128 L HA 0.157 4.497 4.340 -0.001 0.000 0.209 128 L C 1.037 177.802 176.870 -0.174 0.000 1.094 128 L CA 1.052 55.799 54.840 -0.156 0.000 0.763 128 L CB 0.054 41.994 42.059 -0.198 0.000 0.908 128 L HN 0.190 nan 8.230 nan 0.000 0.437 129 V N -0.342 119.473 119.914 -0.165 0.000 2.376 129 V HA 0.086 4.205 4.120 -0.001 0.000 0.287 129 V C 0.877 176.892 176.094 -0.133 0.000 1.015 129 V CA -0.163 62.042 62.300 -0.158 0.000 0.834 129 V CB 1.455 33.212 31.823 -0.111 0.000 1.001 129 V HN 0.280 nan 8.190 nan 0.000 0.428 130 T N 0.638 115.109 114.554 -0.139 0.000 3.252 130 T HA 0.511 4.861 4.350 -0.001 0.000 0.250 130 T C 0.697 175.360 174.700 -0.062 0.000 1.123 130 T CA 0.386 62.427 62.100 -0.097 0.000 1.006 130 T CB -0.075 68.736 68.868 -0.096 0.000 0.992 130 T HN 1.391 nan 8.240 nan 0.000 0.547 131 G N 0.820 109.590 108.800 -0.051 0.000 2.359 131 G HA2 0.403 4.362 3.960 -0.001 0.000 0.314 131 G HA3 0.403 4.362 3.960 -0.001 0.000 0.314 131 G C -1.195 173.707 174.900 0.003 0.000 1.364 131 G CA -0.552 44.533 45.100 -0.024 0.000 0.978 131 G HN 0.797 nan 8.290 nan 0.000 0.615 132 M N -2.107 117.500 119.600 0.011 0.000 3.604 132 M HA 0.800 5.279 4.480 -0.001 0.000 0.301 132 M C 0.265 176.583 176.300 0.029 0.000 1.414 132 M CA -0.372 54.947 55.300 0.032 0.000 0.860 132 M CB 1.308 33.922 32.600 0.023 0.000 1.797 132 M HN 1.832 nan 8.290 nan 0.000 0.489 133 A N -0.414 122.426 122.820 0.033 0.000 2.430 133 A HA 0.332 4.652 4.320 -0.001 0.000 0.243 133 A C 0.542 178.140 177.584 0.023 0.000 1.254 133 A CA 0.892 52.948 52.037 0.032 0.000 0.914 133 A CB -0.140 18.883 19.000 0.039 0.000 0.998 133 A HN 1.039 nan 8.150 nan 0.000 0.515 134 D N -3.272 117.140 120.400 0.021 0.000 3.124 134 D HA -0.143 4.496 4.640 -0.001 0.000 0.212 134 D C 0.699 177.020 176.300 0.035 0.000 1.092 134 D CA 1.739 55.754 54.000 0.025 0.000 0.939 134 D CB -1.297 39.519 40.800 0.026 0.000 1.088 134 D HN 1.040 nan 8.370 nan 0.000 0.432 135 G N -1.495 107.323 108.800 0.030 0.000 3.979 135 G HA2 0.095 4.055 3.960 -0.001 0.000 0.113 135 G HA3 0.095 4.055 3.960 -0.001 0.000 0.113 135 G C -0.271 174.648 174.900 0.033 0.000 1.904 135 G CA 0.203 45.322 45.100 0.032 0.000 0.982 135 G HN 0.570 nan 8.290 nan 0.000 0.300 136 V N 3.385 123.320 119.914 0.036 0.000 2.470 136 V HA 0.477 4.597 4.120 -0.001 0.000 0.276 136 V C 0.980 177.153 176.094 0.131 0.000 1.040 136 V CA -0.123 62.222 62.300 0.077 0.000 1.008 136 V CB 0.694 32.561 31.823 0.072 0.000 0.990 136 V HN 0.997 nan 8.190 nan 0.000 0.477 137 V N 2.909 122.953 119.914 0.217 0.000 2.716 137 V HA 1.003 5.123 4.120 -0.001 0.000 0.304 137 V C 0.187 176.495 176.094 0.356 0.000 1.053 137 V CA -0.432 62.014 62.300 0.243 0.000 0.984 137 V CB 1.516 33.490 31.823 0.253 0.000 1.021 137 V HN 1.021 nan 8.190 nan 0.000 0.467 138 A N 2.880 125.809 122.820 0.181 0.000 2.356 138 A HA 0.945 5.265 4.320 -0.001 0.000 0.323 138 A C -0.206 177.243 177.584 -0.225 0.000 1.119 138 A CA -0.189 51.912 52.037 0.105 0.000 0.790 138 A CB 1.872 20.912 19.000 0.067 0.000 1.273 138 A HN 1.854 nan 8.150 nan 0.000 0.452 139 S N -0.476 114.970 115.700 -0.424 0.000 2.542 139 S HA 0.368 4.838 4.470 -0.001 0.000 0.276 139 S C -0.466 173.963 174.600 -0.284 0.000 1.148 139 S CA -0.324 57.529 58.200 -0.578 0.000 0.886 139 S CB 0.785 63.137 63.200 -1.413 0.000 1.109 139 S HN 0.872 nan 8.310 nan 0.000 0.458 140 N N 1.933 120.538 118.700 -0.158 0.000 2.383 140 N HA 0.080 4.819 4.740 -0.001 0.000 0.192 140 N C 0.407 175.871 175.510 -0.078 0.000 1.141 140 N CA -0.233 52.770 53.050 -0.079 0.000 0.851 140 N CB -0.188 38.263 38.487 -0.060 0.000 0.976 140 N HN 0.655 nan 8.380 nan 0.000 0.465 141 H N 0.785 119.756 119.070 -0.164 0.000 2.871 141 H HA 0.178 4.733 4.556 -0.001 0.000 0.355 141 H C 1.003 176.249 175.328 -0.137 0.000 1.092 141 H CA 0.528 56.478 56.048 -0.163 0.000 1.420 141 H CB 1.160 30.803 29.762 -0.198 0.000 1.400 141 H HN 0.215 nan 8.280 nan 0.000 0.604 142 A N 3.876 126.302 122.820 -0.657 0.000 2.070 142 A HA -0.124 4.195 4.320 -0.001 0.000 0.220 142 A C 2.386 179.907 177.584 -0.105 0.000 1.159 142 A CA 1.377 53.291 52.037 -0.205 0.000 0.656 142 A CB -0.814 18.137 19.000 -0.082 0.000 0.800 142 A HN 0.845 nan 8.150 nan 0.000 0.453 143 G N -2.219 106.292 108.800 -0.481 0.000 2.471 143 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.219 143 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.219 143 G C 1.153 176.076 174.900 0.039 0.000 1.125 143 G CA 0.729 45.183 45.100 -1.076 0.000 0.775 143 G HN 0.538 nan 8.290 nan 0.000 0.548 144 Y N 0.906 121.257 120.300 0.086 0.000 2.578 144 Y HA 0.117 4.666 4.550 -0.001 0.000 0.297 144 Y C 2.219 178.221 175.900 0.170 0.000 1.176 144 Y CA 0.341 58.612 58.100 0.284 0.000 1.315 144 Y CB 0.432 39.041 38.460 0.250 0.000 1.031 144 Y HN 0.189 nan 8.280 nan 0.000 0.524 145 E N -0.988 119.329 120.200 0.196 0.000 2.415 145 E HA -0.044 4.306 4.350 -0.001 0.000 0.197 145 E C 1.465 178.099 176.600 0.056 0.000 1.007 145 E CA 0.341 56.815 56.400 0.124 0.000 0.890 145 E CB 0.277 30.044 29.700 0.111 0.000 0.891 145 E HN 0.528 nan 8.360 nan 0.000 0.496 146 Q N -1.043 118.771 119.800 0.022 0.000 2.350 146 Q HA 0.165 4.505 4.340 -0.001 0.000 0.225 146 Q C -0.472 175.199 176.000 -0.548 0.000 0.878 146 Q CA 0.121 55.784 55.803 -0.234 0.000 0.935 146 Q CB 0.678 29.320 28.738 -0.160 0.000 1.099 146 Q HN -0.023 nan 8.270 nan 0.000 0.527 147 F N 0.052 120.012 119.950 0.016 0.000 2.588 147 F HA 0.448 4.975 4.527 -0.000 0.000 0.314 147 F C -0.551 175.056 175.800 -0.321 0.000 1.069 147 F CA -1.032 56.869 58.000 -0.165 0.000 0.931 147 F CB 1.918 40.810 39.000 -0.179 0.000 1.260 147 F HN -0.218 nan 8.300 nan 0.000 0.465 148 E N 1.291 121.317 120.200 -0.289 0.000 2.212 148 E HA 0.660 5.010 4.350 -0.001 0.000 0.268 148 E C -1.643 174.733 176.600 -0.373 0.000 0.902 148 E CA -0.731 55.562 56.400 -0.180 0.000 0.779 148 E CB 2.369 32.074 29.700 0.008 0.000 1.172 148 E HN 0.302 nan 8.360 nan 0.000 0.409 149 F N 0.725 120.804 119.950 0.215 0.000 2.603 149 F HA 0.604 5.131 4.527 -0.001 0.000 0.317 149 F C 0.040 175.961 175.800 0.202 0.000 1.066 149 F CA -0.944 57.206 58.000 0.248 0.000 0.941 149 F CB 1.856 40.893 39.000 0.062 0.000 1.291 149 F HN 0.405 nan 8.300 nan 0.000 0.472 150 R N -0.206 120.460 120.500 0.277 0.000 2.733 150 R HA 0.923 5.263 4.340 -0.001 0.000 0.272 150 R C -2.543 173.810 176.300 0.088 0.000 1.029 150 R CA -0.939 55.204 56.100 0.071 0.000 0.888 150 R CB 1.976 32.135 30.300 -0.235 0.000 1.251 150 R HN 0.523 nan 8.270 nan 0.000 0.464 151 V N 0.233 120.185 119.914 0.064 0.000 3.040 151 V HA 0.633 4.753 4.120 -0.001 0.000 0.312 151 V C -1.323 174.830 176.094 0.099 0.000 1.115 151 V CA -0.882 61.484 62.300 0.110 0.000 0.998 151 V CB 2.570 34.482 31.823 0.149 0.000 1.042 151 V HN 0.726 nan 8.190 nan 0.000 0.433 152 K N 3.001 123.466 120.400 0.108 0.000 2.565 152 K HA 0.379 4.699 4.320 -0.001 0.000 0.249 152 K C -1.047 175.537 176.600 -0.027 0.000 0.958 152 K CA -0.632 55.680 56.287 0.042 0.000 0.806 152 K CB 2.579 35.076 32.500 -0.006 0.000 1.194 152 K HN 0.777 nan 8.250 nan 0.000 0.434 153 E N 2.112 122.251 120.200 -0.103 0.000 2.413 153 E HA 0.002 4.352 4.350 -0.001 0.000 0.263 153 E C -0.017 176.449 176.600 -0.224 0.000 1.015 153 E CA 0.156 56.338 56.400 -0.364 0.000 0.916 153 E CB 0.732 30.219 29.700 -0.354 0.000 0.947 153 E HN 0.575 nan 8.360 nan 0.000 0.440 154 T N 0.276 114.681 114.554 -0.248 0.000 2.884 154 T HA 0.186 4.536 4.350 -0.001 0.000 0.277 154 T C 1.077 175.695 174.700 -0.137 0.000 0.976 154 T CA -0.145 61.870 62.100 -0.143 0.000 0.956 154 T CB 1.294 70.095 68.868 -0.112 0.000 1.113 154 T HN 0.431 nan 8.240 nan 0.000 0.554 155 S N -1.277 114.369 115.700 -0.090 0.000 2.603 155 S HA 0.011 4.481 4.470 -0.001 0.000 0.220 155 S C 1.204 175.763 174.600 -0.069 0.000 0.967 155 S CA 0.381 58.538 58.200 -0.072 0.000 0.920 155 S CB -0.403 62.767 63.200 -0.049 0.000 0.773 155 S HN 0.755 nan 8.310 nan 0.000 0.529 156 D N 1.409 121.762 120.400 -0.079 0.000 2.348 156 D HA 0.136 4.775 4.640 -0.001 0.000 0.211 156 D C 1.547 177.801 176.300 -0.077 0.000 0.998 156 D CA 0.925 54.887 54.000 -0.064 0.000 0.873 156 D CB -0.207 40.559 40.800 -0.057 0.000 0.925 156 D HN 0.573 nan 8.370 nan 0.000 0.524 157 G N 0.807 109.531 108.800 -0.127 0.000 2.176 157 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.253 157 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.253 157 G C 0.582 175.352 174.900 -0.216 0.000 0.979 157 G CA 0.295 45.309 45.100 -0.144 0.000 0.641 157 G HN 0.405 nan 8.290 nan 0.000 0.530 158 R N -1.243 119.120 120.500 -0.228 0.000 2.606 158 R HA 0.700 5.040 4.340 -0.001 0.000 0.249 158 R C -0.855 175.178 176.300 -0.444 0.000 1.127 158 R CA -0.706 55.287 56.100 -0.178 0.000 1.133 158 R CB 0.606 30.879 30.300 -0.045 0.000 1.243 158 R HN 0.164 nan 8.270 nan 0.000 0.558 159 Y N -0.423 119.870 120.300 -0.011 0.000 2.338 159 Y HA 0.422 4.972 4.550 -0.001 0.000 0.333 159 Y C -0.100 175.785 175.900 -0.025 0.000 0.968 159 Y CA -1.034 57.058 58.100 -0.013 0.000 1.123 159 Y CB 1.891 40.347 38.460 -0.006 0.000 1.165 159 Y HN 0.624 nan 8.280 nan 0.000 0.452 160 A N 3.053 125.910 122.820 0.062 0.000 2.409 160 A HA 0.583 4.902 4.320 -0.001 0.000 0.262 160 A C -0.487 177.134 177.584 0.062 0.000 1.113 160 A CA -0.498 51.559 52.037 0.033 0.000 0.790 160 A CB 0.121 19.126 19.000 0.008 0.000 1.046 160 A HN 0.566 nan 8.150 nan 0.000 0.496 161 V N 4.175 124.110 119.914 0.035 0.000 2.432 161 V HA 0.295 4.415 4.120 -0.001 0.000 0.275 161 V C 0.228 176.396 176.094 0.122 0.000 1.043 161 V CA -0.085 62.255 62.300 0.065 0.000 0.925 161 V CB 0.725 32.542 31.823 -0.010 0.000 0.985 161 V HN 0.983 nan 8.190 nan 0.000 0.466 162 Q N 4.076 123.999 119.800 0.205 0.000 2.413 162 Q HA 0.685 5.025 4.340 -0.001 0.000 0.276 162 Q C -1.443 174.840 176.000 0.470 0.000 1.099 162 Q CA -0.750 55.236 55.803 0.304 0.000 0.814 162 Q CB 3.335 32.209 28.738 0.227 0.000 1.379 162 Q HN 0.859 nan 8.270 nan 0.000 0.436 163 Y N -1.312 119.089 120.300 0.168 0.000 2.638 163 Y HA 0.777 5.327 4.550 -0.000 0.000 0.335 163 Y C -1.527 174.204 175.900 -0.282 0.000 1.155 163 Y CA -1.284 56.734 58.100 -0.137 0.000 1.046 163 Y CB 1.753 39.908 38.460 -0.508 0.000 1.303 163 Y HN 0.730 nan 8.280 nan 0.000 0.460 164 R N 1.945 121.990 120.500 -0.759 0.000 2.710 164 R HA 0.544 4.884 4.340 -0.001 0.000 0.270 164 R C -1.936 174.111 176.300 -0.421 0.000 1.021 164 R CA -1.160 54.424 56.100 -0.859 0.000 0.889 164 R CB 1.955 31.572 30.300 -1.139 0.000 1.243 164 R HN 0.955 nan 8.270 nan 0.000 0.464 165 R N 2.024 122.349 120.500 -0.292 0.000 2.389 165 R HA 0.087 4.427 4.340 -0.001 0.000 0.295 165 R C -0.148 175.991 176.300 -0.268 0.000 1.075 165 R CA -0.472 55.491 56.100 -0.229 0.000 1.005 165 R CB 0.858 31.038 30.300 -0.199 0.000 0.987 165 R HN 0.607 nan 8.270 nan 0.000 0.452 166 K N 3.626 123.874 120.400 -0.253 0.000 2.476 166 K HA -0.162 4.158 4.320 -0.001 0.000 0.273 166 K C 0.211 176.720 176.600 -0.151 0.000 1.056 166 K CA 1.644 57.828 56.287 -0.171 0.000 1.150 166 K CB -0.303 32.118 32.500 -0.132 0.000 0.838 166 K HN 0.938 nan 8.250 nan 0.000 0.486 167 G N 2.878 111.599 108.800 -0.131 0.000 2.179 167 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.257 167 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.257 167 G C 0.352 175.176 174.900 -0.127 0.000 1.010 167 G CA 0.347 45.384 45.100 -0.106 0.000 0.736 167 G HN 0.925 nan 8.290 nan 0.000 0.513 168 G N 0.050 108.740 108.800 -0.182 0.000 2.655 168 G HA2 0.489 4.449 3.960 -0.001 0.000 0.334 168 G HA3 0.489 4.449 3.960 -0.001 0.000 0.334 168 G C 0.575 175.353 174.900 -0.203 0.000 1.099 168 G CA 0.573 45.568 45.100 -0.176 0.000 1.075 168 G HN 0.377 nan 8.290 nan 0.000 0.463 169 D N 1.743 122.060 120.400 -0.137 0.000 2.424 169 D HA -0.134 4.506 4.640 -0.001 0.000 0.221 169 D C -0.073 176.155 176.300 -0.120 0.000 0.978 169 D CA 0.992 54.925 54.000 -0.111 0.000 0.971 169 D CB 0.317 41.084 40.800 -0.056 0.000 0.869 169 D HN 0.268 nan 8.370 nan 0.000 0.506 170 D N -1.040 119.248 120.400 -0.187 0.000 2.964 170 D HA 0.137 4.776 4.640 -0.001 0.000 0.234 170 D C -0.799 175.370 176.300 -0.219 0.000 1.223 170 D CA -0.640 53.290 54.000 -0.118 0.000 0.889 170 D CB 0.823 41.593 40.800 -0.050 0.000 1.609 170 D HN -0.115 nan 8.370 nan 0.000 0.523 171 F N 1.985 121.873 119.950 -0.103 0.000 2.471 171 F HA 0.170 4.696 4.527 -0.001 0.000 0.353 171 F C 1.362 177.104 175.800 -0.097 0.000 1.113 171 F CA 0.291 58.220 58.000 -0.118 0.000 1.262 171 F CB 0.743 39.709 39.000 -0.057 0.000 1.146 171 F HN 0.223 nan 8.300 nan 0.000 0.578 172 E N 1.398 121.626 120.200 0.047 0.000 2.408 172 E HA 0.738 5.087 4.350 -0.001 0.000 0.275 172 E C -1.593 175.130 176.600 0.206 0.000 0.935 172 E CA -1.541 54.898 56.400 0.065 0.000 0.775 172 E CB 1.636 31.316 29.700 -0.032 0.000 1.277 172 E HN 0.612 nan 8.360 nan 0.000 0.455 173 A N 1.554 124.475 122.820 0.167 0.000 2.511 173 A HA 0.269 4.589 4.320 -0.001 0.000 0.242 173 A C 0.141 177.839 177.584 0.191 0.000 1.069 173 A CA -0.445 51.687 52.037 0.158 0.000 0.763 173 A CB 0.300 19.346 19.000 0.078 0.000 1.001 173 A HN 0.388 nan 8.150 nan 0.000 0.498 174 V N 4.613 124.582 119.914 0.091 0.000 2.439 174 V HA 0.077 4.197 4.120 -0.001 0.000 0.271 174 V C 0.671 176.709 176.094 -0.094 0.000 1.040 174 V CA 0.229 62.458 62.300 -0.119 0.000 1.002 174 V CB 0.398 32.065 31.823 -0.260 0.000 1.000 174 V HN 0.876 nan 8.190 nan 0.000 0.477 175 K N 3.575 123.934 120.400 -0.069 0.000 2.144 175 K HA 0.686 5.005 4.320 -0.001 0.000 0.270 175 K C -0.833 175.716 176.600 -0.086 0.000 1.005 175 K CA -0.439 55.816 56.287 -0.052 0.000 0.932 175 K CB 2.015 34.513 32.500 -0.003 0.000 1.021 175 K HN 0.426 nan 8.250 nan 0.000 0.462 176 V N 4.006 123.879 119.914 -0.068 0.000 2.925 176 V HA 0.342 4.462 4.120 -0.001 0.000 0.311 176 V C -0.598 175.498 176.094 0.004 0.000 1.104 176 V CA -0.962 61.309 62.300 -0.050 0.000 0.954 176 V CB 2.021 33.784 31.823 -0.100 0.000 1.022 176 V HN 0.613 nan 8.190 nan 0.000 0.427 177 I N 4.501 125.082 120.570 0.019 0.000 2.598 177 I HA 0.413 4.583 4.170 -0.001 0.000 0.284 177 I C 0.956 177.117 176.117 0.074 0.000 1.140 177 I CA 0.857 62.178 61.300 0.035 0.000 1.420 177 I CB 0.654 38.645 38.000 -0.014 0.000 1.387 177 I HN 0.724 nan 8.210 nan 0.000 0.553 178 G N 4.660 113.523 108.800 0.106 0.000 3.042 178 G HA2 0.287 4.247 3.960 -0.001 0.000 0.278 178 G HA3 0.287 4.247 3.960 -0.001 0.000 0.278 178 G C -0.614 174.399 174.900 0.188 0.000 1.371 178 G CA -0.709 44.467 45.100 0.126 0.000 1.009 178 G HN 0.477 nan 8.290 nan 0.000 0.523 179 N N -0.584 118.198 118.700 0.136 0.000 2.344 179 N HA 0.191 4.930 4.740 -0.001 0.000 0.236 179 N C 1.573 177.110 175.510 0.043 0.000 1.279 179 N CA 0.489 53.598 53.050 0.098 0.000 0.882 179 N CB 1.248 39.771 38.487 0.060 0.000 1.110 179 N HN 0.535 nan 8.380 nan 0.000 0.436 180 A N 1.405 124.210 122.820 -0.025 0.000 2.067 180 A HA -0.003 4.317 4.320 -0.001 0.000 0.219 180 A C 1.615 179.192 177.584 -0.010 0.000 1.158 180 A CA 1.658 53.666 52.037 -0.049 0.000 0.661 180 A CB -0.503 18.447 19.000 -0.084 0.000 0.801 180 A HN 0.664 nan 8.150 nan 0.000 0.452 181 A N -1.697 121.124 122.820 0.002 0.000 2.278 181 A HA 0.431 4.750 4.320 -0.001 0.000 0.212 181 A C 1.685 179.279 177.584 0.017 0.000 1.213 181 A CA 1.048 53.089 52.037 0.007 0.000 0.840 181 A CB -0.934 18.069 19.000 0.005 0.000 0.866 181 A HN 1.784 nan 8.150 nan 0.000 0.489 182 G N -0.755 108.062 108.800 0.028 0.000 2.159 182 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.256 182 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.256 182 G C 0.081 175.006 174.900 0.042 0.000 0.977 182 G CA 0.272 45.392 45.100 0.033 0.000 0.652 182 G HN 0.499 nan 8.290 nan 0.000 0.531 183 I N 1.910 122.510 120.570 0.050 0.000 2.325 183 I HA 0.261 4.430 4.170 -0.001 0.000 0.291 183 I C -1.773 174.397 176.117 0.088 0.000 1.019 183 I CA -2.315 59.021 61.300 0.061 0.000 1.302 183 I CB 1.230 39.261 38.000 0.053 0.000 1.401 183 I HN -0.145 nan 8.210 nan 0.000 0.485 184 P HA 0.017 nan 4.420 nan 0.000 0.266 184 P C -0.848 176.541 177.300 0.149 0.000 1.186 184 P CA 0.308 63.507 63.100 0.166 0.000 0.767 184 P CB 0.452 32.323 31.700 0.285 0.000 0.820 185 L N 1.290 122.594 121.223 0.135 0.000 2.334 185 L HA 0.674 5.013 4.340 -0.001 0.000 0.273 185 L C 0.764 177.632 176.870 -0.003 0.000 1.013 185 L CA -0.353 54.527 54.840 0.066 0.000 0.816 185 L CB 1.990 44.086 42.059 0.061 0.000 1.278 185 L HN 0.334 nan 8.230 nan 0.000 0.431 186 T N 0.474 114.991 114.554 -0.063 0.000 2.831 186 T HA 0.719 5.068 4.350 -0.001 0.000 0.287 186 T C -0.649 174.019 174.700 -0.054 0.000 1.070 186 T CA -0.273 61.749 62.100 -0.129 0.000 1.010 186 T CB 1.658 70.383 68.868 -0.238 0.000 1.264 186 T HN 0.679 nan 8.240 nan 0.000 0.532 187 A N 2.075 124.866 122.820 -0.048 0.000 2.483 187 A HA 0.460 4.779 4.320 -0.001 0.000 0.238 187 A C 0.453 178.038 177.584 0.002 0.000 1.070 187 A CA -0.237 51.797 52.037 -0.004 0.000 0.770 187 A CB -0.249 18.753 19.000 0.003 0.000 1.008 187 A HN 0.850 nan 8.150 nan 0.000 0.497 188 D N 0.706 121.126 120.400 0.033 0.000 2.451 188 D HA 0.338 4.978 4.640 -0.001 0.000 0.259 188 D C -0.291 176.024 176.300 0.026 0.000 1.201 188 D CA -0.461 53.553 54.000 0.023 0.000 1.028 188 D CB 0.587 41.402 40.800 0.025 0.000 1.095 188 D HN 0.370 nan 8.370 nan 0.000 0.539 189 I N 0.615 121.198 120.570 0.022 0.000 2.297 189 I HA 0.071 4.241 4.170 -0.001 0.000 0.291 189 I C -0.351 175.829 176.117 0.105 0.000 1.033 189 I CA -0.592 60.754 61.300 0.077 0.000 1.253 189 I CB 0.688 38.737 38.000 0.081 0.000 1.396 189 I HN 0.026 nan 8.210 nan 0.000 0.476 190 D N 8.145 128.639 120.400 0.156 0.000 2.295 190 D HA 0.310 4.949 4.640 -0.001 0.000 0.248 190 D C 0.033 176.466 176.300 0.222 0.000 1.154 190 D CA 0.056 54.155 54.000 0.166 0.000 0.857 190 D CB 1.212 42.155 40.800 0.238 0.000 1.117 190 D HN 0.322 nan 8.370 nan 0.000 0.468 191 M N 2.526 122.187 119.600 0.102 0.000 2.180 191 M HA 0.160 4.640 4.480 -0.001 0.000 0.358 191 M C 0.853 177.188 176.300 0.059 0.000 1.233 191 M CA -0.577 54.692 55.300 -0.052 0.000 1.114 191 M CB 1.274 33.782 32.600 -0.154 0.000 1.594 191 M HN 0.396 nan 8.290 nan 0.000 0.467 192 F N 2.565 122.453 119.950 -0.102 0.000 2.219 192 F HA 0.385 4.912 4.527 -0.000 0.000 0.294 192 F C 0.557 176.354 175.800 -0.004 0.000 1.086 192 F CA 0.819 58.817 58.000 -0.002 0.000 1.330 192 F CB 0.462 39.474 39.000 0.020 0.000 1.047 192 F HN 0.605 nan 8.300 nan 0.000 0.495 193 A N -0.140 122.693 122.820 0.021 0.000 2.601 193 A HA 0.607 4.926 4.320 -0.001 0.000 0.291 193 A C -1.615 175.966 177.584 -0.004 0.000 1.075 193 A CA -0.592 51.418 52.037 -0.046 0.000 0.671 193 A CB 0.628 19.709 19.000 0.135 0.000 1.277 193 A HN 0.087 nan 8.150 nan 0.000 0.417 194 I N 1.060 121.648 120.570 0.031 0.000 2.478 194 I HA 0.379 4.548 4.170 -0.001 0.000 0.287 194 I C -0.738 175.492 176.117 0.188 0.000 1.042 194 I CA -0.142 61.226 61.300 0.113 0.000 1.067 194 I CB 1.943 40.043 38.000 0.167 0.000 1.233 194 I HN 0.640 nan 8.210 nan 0.000 0.431 195 M N 8.739 128.469 119.600 0.217 0.000 2.060 195 M HA 0.340 4.820 4.480 -0.001 0.000 0.342 195 M C -2.586 173.903 176.300 0.315 0.000 1.031 195 M CA -1.637 53.821 55.300 0.263 0.000 0.981 195 M CB 1.328 34.074 32.600 0.244 0.000 1.376 195 M HN 0.122 nan 8.290 nan 0.000 0.397 196 P HA 0.112 nan 4.420 nan 0.000 0.278 196 P C -0.984 176.399 177.300 0.137 0.000 1.238 196 P CA -0.125 63.009 63.100 0.057 0.000 0.794 196 P CB 0.605 31.996 31.700 -0.515 0.000 0.955 197 H N 1.800 120.850 119.070 -0.033 0.000 2.732 197 H HA 0.045 4.600 4.556 -0.001 0.000 0.351 197 H C 1.233 176.466 175.328 -0.157 0.000 1.090 197 H CA -0.171 55.647 56.048 -0.384 0.000 1.431 197 H CB 0.614 30.052 29.762 -0.540 0.000 1.447 197 H HN 0.193 nan 8.280 nan 0.000 0.582 198 L N 3.192 124.097 121.223 -0.529 0.000 2.127 198 L HA -0.169 4.170 4.340 -0.001 0.000 0.211 198 L C 2.123 179.010 176.870 0.029 0.000 1.089 198 L CA 2.117 56.894 54.840 -0.106 0.000 0.757 198 L CB -0.988 40.936 42.059 -0.225 0.000 0.899 198 L HN 0.830 nan 8.230 nan 0.000 0.434 199 S N -1.397 114.338 115.700 0.059 0.000 2.442 199 S HA -0.165 4.305 4.470 -0.001 0.000 0.236 199 S C 1.726 176.278 174.600 -0.079 0.000 1.007 199 S CA 1.002 59.244 58.200 0.071 0.000 0.965 199 S CB -0.937 62.349 63.200 0.144 0.000 0.773 199 S HN 0.568 nan 8.310 nan 0.000 0.504 200 N N 1.037 119.580 118.700 -0.262 0.000 2.513 200 N HA -0.011 4.729 4.740 -0.001 0.000 0.187 200 N C 0.121 175.102 175.510 -0.881 0.000 1.056 200 N CA 0.960 53.647 53.050 -0.605 0.000 0.907 200 N CB -0.323 37.573 38.487 -0.985 0.000 0.954 200 N HN 0.604 nan 8.380 nan 0.000 0.445 201 F N -0.277 119.655 119.950 -0.031 0.000 2.661 201 F HA 0.316 4.842 4.527 -0.001 0.000 0.306 201 F C 1.987 177.777 175.800 -0.018 0.000 1.094 201 F CA -0.589 57.397 58.000 -0.022 0.000 1.254 201 F CB 0.133 39.099 39.000 -0.057 0.000 1.040 201 F HN -0.141 nan 8.300 nan 0.000 0.562 202 R N 1.150 121.679 120.500 0.049 0.000 2.080 202 R HA -0.171 4.169 4.340 -0.001 0.000 0.236 202 R C 1.313 177.633 176.300 0.033 0.000 1.137 202 R CA 2.449 58.570 56.100 0.035 0.000 0.943 202 R CB -0.287 30.017 30.300 0.006 0.000 0.846 202 R HN 0.121 nan 8.270 nan 0.000 0.431 203 D N -0.090 120.323 120.400 0.021 0.000 2.117 203 D HA -0.116 4.523 4.640 -0.001 0.000 0.197 203 D C 1.956 178.283 176.300 0.045 0.000 0.987 203 D CA 1.263 55.278 54.000 0.025 0.000 0.829 203 D CB -0.433 40.377 40.800 0.016 0.000 0.961 203 D HN 0.137 nan 8.370 nan 0.000 0.460 204 S N -0.247 115.501 115.700 0.079 0.000 2.359 204 S HA -0.200 4.270 4.470 -0.001 0.000 0.224 204 S C 1.981 176.628 174.600 0.078 0.000 1.035 204 S CA 1.455 59.722 58.200 0.112 0.000 1.018 204 S CB -0.232 63.105 63.200 0.229 0.000 0.876 204 S HN 0.336 nan 8.310 nan 0.000 0.448 205 A N 1.711 124.577 122.820 0.076 0.000 1.858 205 A HA -0.121 4.199 4.320 -0.001 0.000 0.216 205 A C 2.119 179.702 177.584 -0.002 0.000 1.190 205 A CA 1.538 53.595 52.037 0.032 0.000 0.617 205 A CB -0.610 18.406 19.000 0.028 0.000 0.827 205 A HN 0.581 nan 8.150 nan 0.000 0.443 206 R N -0.268 120.230 120.500 -0.003 0.000 2.105 206 R HA -0.116 4.224 4.340 -0.001 0.000 0.239 206 R C 2.570 178.857 176.300 -0.021 0.000 1.135 206 R CA 1.531 57.616 56.100 -0.024 0.000 0.967 206 R CB -0.555 29.740 30.300 -0.007 0.000 0.861 206 R HN 0.586 nan 8.270 nan 0.000 0.442 207 S N 0.252 115.955 115.700 0.004 0.000 2.419 207 S HA -0.162 4.308 4.470 -0.001 0.000 0.233 207 S C 2.077 176.676 174.600 -0.002 0.000 1.016 207 S CA 1.725 59.931 58.200 0.010 0.000 0.974 207 S CB -0.116 63.099 63.200 0.025 0.000 0.786 207 S HN 0.338 nan 8.310 nan 0.000 0.492 208 S N -0.326 115.368 115.700 -0.009 0.000 2.371 208 S HA 0.047 4.517 4.470 -0.001 0.000 0.221 208 S C 1.720 176.290 174.600 -0.050 0.000 1.036 208 S CA 1.196 59.385 58.200 -0.018 0.000 0.965 208 S CB -0.359 62.834 63.200 -0.012 0.000 0.845 208 S HN 0.417 nan 8.310 nan 0.000 0.475 209 V N 0.920 120.783 119.914 -0.085 0.000 2.685 209 V HA 0.114 4.233 4.120 -0.001 0.000 0.244 209 V C 1.847 177.761 176.094 -0.299 0.000 1.054 209 V CA 1.423 63.630 62.300 -0.155 0.000 1.076 209 V CB -0.380 31.358 31.823 -0.143 0.000 0.725 209 V HN 0.451 nan 8.190 nan 0.000 0.467 210 T N -0.904 113.485 114.554 -0.275 0.000 3.160 210 T HA 0.245 4.595 4.350 -0.001 0.000 0.251 210 T C 0.380 175.039 174.700 -0.068 0.000 1.088 210 T CA 0.058 61.938 62.100 -0.367 0.000 1.119 210 T CB 0.661 69.415 68.868 -0.189 0.000 2.590 210 T HN 0.215 nan 8.240 nan 0.000 0.482 211 S N -0.031 115.696 115.700 0.045 0.000 2.569 211 S HA 0.488 4.957 4.470 -0.001 0.000 0.215 211 S C 0.709 175.343 174.600 0.057 0.000 1.096 211 S CA 0.085 58.323 58.200 0.064 0.000 1.183 211 S CB 0.364 63.628 63.200 0.107 0.000 1.324 211 S HN 1.106 nan 8.310 nan 0.000 0.421 212 G N 1.544 110.363 108.800 0.031 0.000 2.176 212 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.253 212 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.253 212 G C -0.449 174.475 174.900 0.040 0.000 0.979 212 G CA -0.107 45.012 45.100 0.031 0.000 0.641 212 G HN 0.527 nan 8.290 nan 0.000 0.530 213 D N 0.925 121.364 120.400 0.065 0.000 2.294 213 D HA 0.547 5.187 4.640 -0.001 0.000 0.250 213 D C 1.132 177.467 176.300 0.059 0.000 1.058 213 D CA 0.442 54.491 54.000 0.081 0.000 0.950 213 D CB 1.373 42.266 40.800 0.154 0.000 1.158 213 D HN 0.512 nan 8.370 nan 0.000 0.453 214 S N -0.407 115.325 115.700 0.053 0.000 2.576 214 S HA 0.040 4.510 4.470 -0.001 0.000 0.272 214 S C 1.440 176.080 174.600 0.067 0.000 1.352 214 S CA -0.806 57.416 58.200 0.038 0.000 1.021 214 S CB 0.730 63.948 63.200 0.030 0.000 0.887 214 S HN 0.247 nan 8.310 nan 0.000 0.542 215 V N 2.222 122.161 119.914 0.041 0.000 2.287 215 V HA -0.201 3.918 4.120 -0.001 0.000 0.248 215 V C 2.810 178.971 176.094 0.111 0.000 1.053 215 V CA 2.619 64.959 62.300 0.066 0.000 1.027 215 V CB -1.629 30.206 31.823 0.019 0.000 0.646 215 V HN 1.079 nan 8.190 nan 0.000 0.447 216 T N -0.122 114.470 114.554 0.064 0.000 2.607 216 T HA -0.241 4.109 4.350 -0.001 0.000 0.267 216 T C 1.631 176.368 174.700 0.060 0.000 1.049 216 T CA 1.957 64.088 62.100 0.052 0.000 1.162 216 T CB -0.498 68.387 68.868 0.029 0.000 0.863 216 T HN 0.505 nan 8.240 nan 0.000 0.424 217 D N -0.208 120.230 120.400 0.063 0.000 2.218 217 D HA -0.072 4.568 4.640 -0.001 0.000 0.204 217 D C 1.644 177.987 176.300 0.072 0.000 0.976 217 D CA 0.772 54.805 54.000 0.054 0.000 0.853 217 D CB -0.393 40.439 40.800 0.053 0.000 0.939 217 D HN 0.494 nan 8.370 nan 0.000 0.481 218 Y N 1.094 121.395 120.300 0.002 0.000 2.200 218 Y HA -0.082 4.468 4.550 0.000 0.000 0.290 218 Y C 2.085 177.988 175.900 0.005 0.000 1.137 218 Y CA 1.132 59.234 58.100 0.004 0.000 1.163 218 Y CB -0.234 38.230 38.460 0.006 0.000 0.988 218 Y HN -0.098 nan 8.280 nan 0.000 0.518 219 L N -0.543 120.706 121.223 0.042 0.000 2.023 219 L HA -0.147 4.193 4.340 -0.001 0.000 0.205 219 L C 2.819 179.644 176.870 -0.075 0.000 1.073 219 L CA 1.097 55.924 54.840 -0.022 0.000 0.745 219 L CB -1.065 41.033 42.059 0.065 0.000 0.900 219 L HN 0.290 nan 8.230 nan 0.000 0.435 220 A N 0.366 123.165 122.820 -0.036 0.000 1.903 220 A HA -0.295 4.025 4.320 -0.001 0.000 0.219 220 A C 2.429 179.971 177.584 -0.070 0.000 1.191 220 A CA 2.298 54.312 52.037 -0.038 0.000 0.638 220 A CB -0.717 18.273 19.000 -0.017 0.000 0.823 220 A HN 0.447 nan 8.150 nan 0.000 0.451 221 R N -0.551 119.889 120.500 -0.101 0.000 2.119 221 R HA -0.085 4.254 4.340 -0.001 0.000 0.222 221 R C 1.693 177.887 176.300 -0.178 0.000 1.088 221 R CA 2.018 58.044 56.100 -0.123 0.000 0.984 221 R CB -0.328 29.906 30.300 -0.110 0.000 0.884 221 R HN 0.606 nan 8.270 nan 0.000 0.447 222 T N -2.837 111.548 114.554 -0.282 0.000 2.985 222 T HA 0.239 4.589 4.350 -0.001 0.000 0.254 222 T C 1.182 175.781 174.700 -0.169 0.000 1.021 222 T CA -0.557 61.379 62.100 -0.273 0.000 0.957 222 T CB 0.264 68.841 68.868 -0.485 0.000 1.047 222 T HN -0.007 nan 8.240 nan 0.000 0.511 223 R N 1.422 121.841 120.500 -0.135 0.000 1.832 223 R HA 0.745 5.084 4.340 -0.001 0.000 0.134 223 R C 0.058 176.329 176.300 -0.049 0.000 0.929 223 R CA -0.617 55.441 56.100 -0.070 0.000 1.715 223 R CB 0.253 30.527 30.300 -0.044 0.000 1.392 223 R HN 0.292 nan 8.270 nan 0.000 0.655 224 R N -2.224 118.258 120.500 -0.031 0.000 2.826 224 R HA 0.595 4.934 4.340 -0.001 0.000 0.269 224 R C -1.158 175.133 176.300 -0.014 0.000 1.031 224 R CA -0.506 55.581 56.100 -0.023 0.000 0.900 224 R CB 0.970 31.259 30.300 -0.018 0.000 1.318 224 R HN 0.585 nan 8.270 nan 0.000 0.447 234 D N 1.047 121.461 120.400 0.024 0.000 3.617 234 D HA -0.138 4.502 4.640 -0.001 0.000 0.226 234 D C 0.896 177.218 176.300 0.037 0.000 1.125 234 D CA 0.662 54.678 54.000 0.028 0.000 1.083 234 D CB 0.203 41.019 40.800 0.026 0.000 0.833 234 D HN 0.446 nan 8.370 nan 0.000 0.399 235 R N 1.919 122.442 120.500 0.038 0.000 2.075 235 R HA -0.113 4.226 4.340 -0.001 0.000 0.232 235 R C 1.900 178.234 176.300 0.056 0.000 1.126 235 R CA 1.525 57.653 56.100 0.047 0.000 0.963 235 R CB 0.060 30.383 30.300 0.037 0.000 0.858 235 R HN 0.555 nan 8.270 nan 0.000 0.435 236 E N -0.022 120.210 120.200 0.052 0.000 2.110 236 E HA -0.214 4.136 4.350 -0.001 0.000 0.193 236 E C 2.051 178.695 176.600 0.073 0.000 0.988 236 E CA 0.768 57.206 56.400 0.063 0.000 0.804 236 E CB -0.099 29.638 29.700 0.061 0.000 0.745 236 E HN 0.239 nan 8.360 nan 0.000 0.458 237 R N 1.030 121.567 120.500 0.063 0.000 2.062 237 R HA -0.124 4.215 4.340 -0.001 0.000 0.231 237 R C 2.298 178.628 176.300 0.051 0.000 1.136 237 R CA 1.176 57.310 56.100 0.057 0.000 0.948 237 R CB -0.195 30.130 30.300 0.041 0.000 0.845 237 R HN 0.090 nan 8.270 nan 0.000 0.430 238 I N 0.976 121.582 120.570 0.061 0.000 2.361 238 I HA -0.243 3.926 4.170 -0.001 0.000 0.251 238 I C 1.880 178.092 176.117 0.158 0.000 1.133 238 I CA 1.547 62.895 61.300 0.081 0.000 1.413 238 I CB -0.253 37.819 38.000 0.119 0.000 1.073 238 I HN 0.281 nan 8.210 nan 0.000 0.424 239 D N 0.198 120.688 120.400 0.149 0.000 2.144 239 D HA -0.163 4.476 4.640 -0.001 0.000 0.200 239 D C 2.018 178.402 176.300 0.140 0.000 0.978 239 D CA 0.910 55.014 54.000 0.173 0.000 0.833 239 D CB 0.124 40.988 40.800 0.107 0.000 0.961 239 D HN 0.039 nan 8.370 nan 0.000 0.470 240 L N 0.199 121.471 121.223 0.082 0.000 2.093 240 L HA 0.019 4.359 4.340 -0.001 0.000 0.208 240 L C 2.059 178.933 176.870 0.007 0.000 1.085 240 L CA 1.189 56.048 54.840 0.031 0.000 0.755 240 L CB -0.551 41.523 42.059 0.026 0.000 0.904 240 L HN 0.201 nan 8.230 nan 0.000 0.435 241 L N -2.766 118.451 121.223 -0.011 0.000 2.046 241 L HA -0.247 4.092 4.340 -0.001 0.000 0.208 241 L C 2.326 179.116 176.870 -0.133 0.000 1.077 241 L CA 1.459 56.236 54.840 -0.104 0.000 0.747 241 L CB -0.603 41.354 42.059 -0.170 0.000 0.896 241 L HN 0.326 nan 8.230 nan 0.000 0.432 242 W N 0.495 121.780 121.300 -0.024 0.000 2.374 242 W HA -0.156 4.503 4.660 -0.001 0.000 0.288 242 W C 2.594 179.090 176.519 -0.039 0.000 1.218 242 W CA 0.857 58.185 57.345 -0.029 0.000 1.245 242 W CB 0.049 29.494 29.460 -0.026 0.000 1.126 242 W HN -0.005 nan 8.180 nan 0.000 0.545 243 K N -0.022 120.483 120.400 0.175 0.000 2.148 243 K HA -0.154 4.166 4.320 -0.001 0.000 0.204 243 K C 1.828 178.444 176.600 0.025 0.000 1.050 243 K CA 1.649 57.985 56.287 0.083 0.000 0.942 243 K CB -0.474 32.043 32.500 0.028 0.000 0.724 243 K HN 0.312 nan 8.250 nan 0.000 0.446 244 I N -1.627 118.936 120.570 -0.011 0.000 2.406 244 I HA -0.043 4.126 4.170 -0.001 0.000 0.249 244 I C 2.168 178.269 176.117 -0.026 0.000 1.122 244 I CA 1.176 62.456 61.300 -0.035 0.000 1.431 244 I CB -0.253 37.713 38.000 -0.057 0.000 1.087 244 I HN -0.102 nan 8.210 nan 0.000 0.424 245 A N 1.804 124.600 122.820 -0.040 0.000 1.883 245 A HA -0.251 4.069 4.320 -0.001 0.000 0.217 245 A C 2.648 180.248 177.584 0.026 0.000 1.186 245 A CA 2.207 54.218 52.037 -0.044 0.000 0.624 245 A CB -0.901 18.019 19.000 -0.133 0.000 0.822 245 A HN 0.618 nan 8.150 nan 0.000 0.444 246 R N -0.290 120.263 120.500 0.089 0.000 2.073 246 R HA -0.101 4.239 4.340 -0.001 0.000 0.234 246 R C 2.271 178.570 176.300 -0.002 0.000 1.134 246 R CA 1.721 57.858 56.100 0.062 0.000 0.952 246 R CB -0.530 29.814 30.300 0.073 0.000 0.850 246 R HN 0.391 nan 8.270 nan 0.000 0.433 247 A N 0.460 123.277 122.820 -0.005 0.000 1.877 247 A HA -0.061 4.259 4.320 -0.001 0.000 0.216 247 A C 2.459 180.023 177.584 -0.033 0.000 1.186 247 A CA 1.705 53.729 52.037 -0.022 0.000 0.620 247 A CB -1.375 17.616 19.000 -0.015 0.000 0.822 247 A HN 0.621 nan 8.150 nan 0.000 0.443 248 G N -0.607 108.181 108.800 -0.019 0.000 2.422 248 G HA2 -0.004 3.956 3.960 -0.001 0.000 0.218 248 G HA3 -0.004 3.956 3.960 -0.001 0.000 0.218 248 G C 1.717 176.535 174.900 -0.137 0.000 1.146 248 G CA 1.500 46.592 45.100 -0.013 0.000 0.769 248 G HN 0.807 nan 8.290 nan 0.000 0.547 249 A N 0.685 123.431 122.820 -0.123 0.000 1.898 249 A HA 0.040 4.360 4.320 -0.001 0.000 0.216 249 A C 2.435 179.878 177.584 -0.234 0.000 1.181 249 A CA 1.483 53.418 52.037 -0.169 0.000 0.620 249 A CB -0.355 18.592 19.000 -0.088 0.000 0.819 249 A HN 0.337 nan 8.150 nan 0.000 0.442 250 R N 0.084 120.477 120.500 -0.177 0.000 2.115 250 R HA -0.104 4.236 4.340 -0.001 0.000 0.230 250 R C 2.586 178.749 176.300 -0.229 0.000 1.111 250 R CA 1.616 57.606 56.100 -0.182 0.000 0.976 250 R CB -0.288 29.941 30.300 -0.118 0.000 0.870 250 R HN 0.729 nan 8.270 nan 0.000 0.445 251 S N 0.243 115.798 115.700 -0.241 0.000 2.414 251 S HA 0.026 4.495 4.470 -0.001 0.000 0.227 251 S C 2.222 176.435 174.600 -0.645 0.000 1.022 251 S CA 0.614 58.668 58.200 -0.244 0.000 0.958 251 S CB 0.081 63.272 63.200 -0.016 0.000 0.797 251 S HN 0.301 nan 8.310 nan 0.000 0.493 252 A N 1.266 123.417 122.820 -1.114 0.000 1.908 252 A HA 0.056 4.376 4.320 -0.001 0.000 0.218 252 A C 2.128 179.319 177.584 -0.655 0.000 1.181 252 A CA 1.860 52.940 52.037 -1.595 0.000 0.627 252 A CB -0.819 17.559 19.000 -1.037 0.000 0.818 252 A HN 0.544 nan 8.150 nan 0.000 0.445 253 V N -0.780 118.865 119.914 -0.448 0.000 3.542 253 V HA 0.314 4.434 4.120 -0.001 0.000 0.296 253 V C 1.492 177.296 176.094 -0.484 0.000 1.364 253 V CA 0.512 62.564 62.300 -0.414 0.000 1.118 253 V CB -0.773 30.804 31.823 -0.409 0.000 0.972 253 V HN 1.011 nan 8.190 nan 0.000 0.430 254 G N 1.433 110.040 108.800 -0.321 0.000 2.356 254 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.296 254 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.296 254 G C 0.759 175.513 174.900 -0.244 0.000 1.022 254 G CA 0.789 45.758 45.100 -0.218 0.000 0.961 254 G HN 0.421 nan 8.290 nan 0.000 0.510 255 T N 0.113 114.518 114.554 -0.248 0.000 2.624 255 T HA -0.163 4.186 4.350 -0.001 0.000 0.268 255 T C 2.134 176.738 174.700 -0.160 0.000 1.041 255 T CA 1.829 63.798 62.100 -0.219 0.000 1.159 255 T CB -0.136 68.624 68.868 -0.181 0.000 0.863 255 T HN 0.680 nan 8.240 nan 0.000 0.434 256 E N 0.941 121.070 120.200 -0.118 0.000 2.112 256 E HA 0.065 4.415 4.350 -0.001 0.000 0.190 256 E C 2.650 179.204 176.600 -0.077 0.000 0.979 256 E CA 0.824 57.173 56.400 -0.084 0.000 0.814 256 E CB -0.244 29.423 29.700 -0.055 0.000 0.762 256 E HN 0.496 nan 8.360 nan 0.000 0.460 257 A N 1.880 124.657 122.820 -0.072 0.000 1.972 257 A HA -0.157 4.163 4.320 -0.001 0.000 0.219 257 A C 2.021 179.551 177.584 -0.090 0.000 1.169 257 A CA 1.024 53.030 52.037 -0.053 0.000 0.635 257 A CB -0.379 18.608 19.000 -0.021 0.000 0.810 257 A HN 0.054 nan 8.150 nan 0.000 0.446 258 R N -0.721 119.696 120.500 -0.139 0.000 2.319 258 R HA 0.084 4.424 4.340 -0.001 0.000 0.204 258 R C 1.222 177.406 176.300 -0.193 0.000 0.954 258 R CA 0.209 56.200 56.100 -0.182 0.000 1.066 258 R CB -0.048 30.116 30.300 -0.225 0.000 0.991 258 R HN 0.492 nan 8.270 nan 0.000 0.486 259 R N 0.707 121.120 120.500 -0.144 0.000 2.310 259 R HA -0.011 4.329 4.340 -0.001 0.000 0.202 259 R C 0.646 176.879 176.300 -0.111 0.000 0.933 259 R CA 0.369 56.395 56.100 -0.123 0.000 1.054 259 R CB 0.245 30.497 30.300 -0.081 0.000 0.985 259 R HN 0.338 nan 8.270 nan 0.000 0.489 260 Q N -1.021 118.703 119.800 -0.126 0.000 2.668 260 Q HA 0.385 4.724 4.340 -0.001 0.000 0.298 260 Q C -1.103 174.797 176.000 -0.166 0.000 1.071 260 Q CA -0.911 54.864 55.803 -0.047 0.000 0.789 260 Q CB 0.980 29.750 28.738 0.054 0.000 1.497 260 Q HN -0.143 nan 8.270 nan 0.000 0.460 261 F N 0.172 120.171 119.950 0.081 0.000 2.458 261 F HA 0.575 5.101 4.527 -0.001 0.000 0.330 261 F C 0.319 176.189 175.800 0.116 0.000 1.082 261 F CA -0.828 57.217 58.000 0.075 0.000 0.995 261 F CB 1.653 40.714 39.000 0.102 0.000 1.170 261 F HN 0.279 nan 8.300 nan 0.000 0.478 262 R N 1.459 122.090 120.500 0.219 0.000 2.668 262 R HA 0.485 4.824 4.340 -0.001 0.000 0.279 262 R C -1.616 174.736 176.300 0.087 0.000 0.976 262 R CA -1.026 55.189 56.100 0.191 0.000 0.978 262 R CB 1.693 32.059 30.300 0.110 0.000 1.133 262 R HN 0.584 nan 8.270 nan 0.000 0.484 263 Y N -0.679 119.689 120.300 0.113 0.000 2.536 263 Y HA 0.223 4.772 4.550 -0.001 0.000 0.347 263 Y C -0.143 175.805 175.900 0.079 0.000 1.000 263 Y CA -0.917 57.241 58.100 0.097 0.000 1.051 263 Y CB 1.937 40.442 38.460 0.075 0.000 1.259 263 Y HN 0.397 nan 8.280 nan 0.000 0.468 264 D N 1.445 121.952 120.400 0.180 0.000 2.461 264 D HA 0.447 5.087 4.640 -0.001 0.000 0.240 264 D C 0.640 177.031 176.300 0.152 0.000 1.094 264 D CA 0.907 54.988 54.000 0.136 0.000 0.868 264 D CB 0.769 41.625 40.800 0.094 0.000 1.062 264 D HN 0.831 nan 8.370 nan 0.000 0.530 265 G N 5.034 113.917 108.800 0.139 0.000 2.591 265 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.298 265 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.298 265 G C 0.602 175.599 174.900 0.161 0.000 1.195 265 G CA 0.709 45.875 45.100 0.110 0.000 0.989 265 G HN 0.622 nan 8.290 nan 0.000 0.551 266 D N 0.254 120.739 120.400 0.142 0.000 2.340 266 D HA 0.303 4.943 4.640 -0.001 0.000 0.217 266 D C 1.115 177.586 176.300 0.286 0.000 1.081 266 D CA 0.320 54.427 54.000 0.178 0.000 0.842 266 D CB 0.028 40.875 40.800 0.079 0.000 0.934 266 D HN 0.551 nan 8.370 nan 0.000 0.511 267 M N 1.168 120.916 119.600 0.246 0.000 2.113 267 M HA 0.197 4.677 4.480 -0.001 0.000 0.352 267 M C -0.503 175.751 176.300 -0.078 0.000 1.170 267 M CA -0.703 54.680 55.300 0.138 0.000 1.053 267 M CB 0.983 33.639 32.600 0.094 0.000 1.601 267 M HN -0.224 nan 8.290 nan 0.000 0.459 268 N N 5.125 123.631 118.700 -0.323 0.000 2.438 268 N HA 0.051 4.791 4.740 -0.001 0.000 0.267 268 N C 0.141 175.470 175.510 -0.301 0.000 1.222 268 N CA 0.111 52.652 53.050 -0.848 0.000 0.930 268 N CB 0.564 38.737 38.487 -0.522 0.000 1.083 268 N HN 0.680 nan 8.380 nan 0.000 0.476 269 I N 2.176 122.606 120.570 -0.234 0.000 3.875 269 I HA 0.175 4.344 4.170 -0.001 0.000 0.329 269 I C 1.526 177.698 176.117 0.092 0.000 1.295 269 I CA 0.254 61.558 61.300 0.007 0.000 1.129 269 I CB -1.466 36.553 38.000 0.030 0.000 1.008 269 I HN 0.712 nan 8.210 nan 0.000 0.413 270 G N 1.185 110.061 108.800 0.127 0.000 2.584 270 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.229 270 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.229 270 G C -0.387 174.563 174.900 0.083 0.000 1.320 270 G CA -0.528 44.723 45.100 0.251 0.000 0.891 270 G HN -0.002 nan 8.290 nan 0.000 0.573 271 V N 1.058 120.914 119.914 -0.097 0.000 2.406 271 V HA 0.688 4.807 4.120 -0.001 0.000 0.272 271 V C 0.648 176.707 176.094 -0.059 0.000 1.043 271 V CA 0.306 62.473 62.300 -0.222 0.000 0.915 271 V CB 0.979 32.598 31.823 -0.340 0.000 0.988 271 V HN 0.892 nan 8.190 nan 0.000 0.466 272 I N 4.328 124.880 120.570 -0.030 0.000 2.722 272 I HA 0.464 4.633 4.170 -0.001 0.000 0.292 272 I C 0.299 176.440 176.117 0.041 0.000 1.267 272 I CA -0.231 61.091 61.300 0.036 0.000 1.036 272 I CB 2.664 40.701 38.000 0.061 0.000 1.281 272 I HN 0.743 nan 8.210 nan 0.000 0.423 273 T N 1.393 115.998 114.554 0.085 0.000 2.828 273 T HA 0.218 4.568 4.350 -0.001 0.000 0.290 273 T C 0.683 175.464 174.700 0.136 0.000 1.019 273 T CA -0.296 61.860 62.100 0.094 0.000 1.031 273 T CB 0.984 69.934 68.868 0.137 0.000 1.001 273 T HN 0.567 nan 8.240 nan 0.000 0.531 274 D N 0.036 120.523 120.400 0.146 0.000 2.106 274 D HA -0.096 4.543 4.640 -0.001 0.000 0.191 274 D C 1.433 177.849 176.300 0.194 0.000 0.997 274 D CA 1.213 55.305 54.000 0.154 0.000 0.834 274 D CB -0.518 40.379 40.800 0.162 0.000 0.956 274 D HN 0.621 nan 8.370 nan 0.000 0.448 275 F N 1.542 121.597 119.950 0.176 0.000 2.126 275 F HA -0.157 4.370 4.527 -0.001 0.000 0.299 275 F C 2.124 178.006 175.800 0.138 0.000 1.096 275 F CA 1.445 59.556 58.000 0.185 0.000 1.255 275 F CB 0.008 39.214 39.000 0.343 0.000 0.997 275 F HN -0.063 nan 8.300 nan 0.000 0.479 276 E N -0.200 120.165 120.200 0.274 0.000 2.204 276 E HA -0.207 4.143 4.350 -0.001 0.000 0.194 276 E C 1.987 178.601 176.600 0.024 0.000 0.989 276 E CA 1.006 57.496 56.400 0.150 0.000 0.824 276 E CB -0.261 29.554 29.700 0.192 0.000 0.756 276 E HN 0.369 nan 8.360 nan 0.000 0.477 277 L N 1.407 122.643 121.223 0.023 0.000 2.072 277 L HA -0.120 4.220 4.340 -0.001 0.000 0.205 277 L C 1.824 178.664 176.870 -0.050 0.000 1.079 277 L CA 1.757 56.601 54.840 0.006 0.000 0.752 277 L CB -0.196 41.883 42.059 0.034 0.000 0.906 277 L HN -0.007 nan 8.230 nan 0.000 0.436 278 E N -0.871 119.258 120.200 -0.117 0.000 2.058 278 E HA -0.231 4.119 4.350 -0.001 0.000 0.194 278 E C 2.148 178.624 176.600 -0.206 0.000 0.997 278 E CA 1.802 58.091 56.400 -0.185 0.000 0.801 278 E CB -0.286 29.225 29.700 -0.316 0.000 0.746 278 E HN 0.392 nan 8.360 nan 0.000 0.450 279 V N 1.231 120.977 119.914 -0.281 0.000 2.287 279 V HA -0.300 3.820 4.120 -0.001 0.000 0.248 279 V C 2.471 178.526 176.094 -0.064 0.000 1.053 279 V CA 2.164 64.359 62.300 -0.175 0.000 1.027 279 V CB -0.577 31.175 31.823 -0.118 0.000 0.646 279 V HN 0.250 nan 8.190 nan 0.000 0.447 280 R N 0.511 120.986 120.500 -0.041 0.000 2.094 280 R HA -0.219 4.120 4.340 -0.001 0.000 0.239 280 R C 2.195 178.482 176.300 -0.021 0.000 1.137 280 R CA 2.307 58.401 56.100 -0.010 0.000 0.943 280 R CB -0.375 29.927 30.300 0.004 0.000 0.850 280 R HN 0.536 nan 8.270 nan 0.000 0.433 281 N N 0.524 119.207 118.700 -0.029 0.000 2.120 281 N HA -0.145 4.594 4.740 -0.001 0.000 0.188 281 N C 1.648 177.133 175.510 -0.043 0.000 1.024 281 N CA 1.629 54.664 53.050 -0.024 0.000 0.852 281 N CB -0.485 37.994 38.487 -0.014 0.000 1.003 281 N HN 0.391 nan 8.380 nan 0.000 0.424 282 A N 1.272 124.060 122.820 -0.054 0.000 1.902 282 A HA -0.040 4.280 4.320 -0.001 0.000 0.217 282 A C 2.397 179.952 177.584 -0.048 0.000 1.181 282 A CA 0.885 52.892 52.037 -0.050 0.000 0.623 282 A CB -0.687 18.280 19.000 -0.055 0.000 0.818 282 A HN 0.200 nan 8.150 nan 0.000 0.443 283 L N -0.443 120.760 121.223 -0.034 0.000 2.027 283 L HA -0.186 4.153 4.340 -0.001 0.000 0.206 283 L C 2.255 179.064 176.870 -0.100 0.000 1.074 283 L CA 1.251 56.076 54.840 -0.026 0.000 0.745 283 L CB -0.691 41.390 42.059 0.037 0.000 0.898 283 L HN 0.331 nan 8.230 nan 0.000 0.433 284 N N -0.272 118.348 118.700 -0.132 0.000 2.223 284 N HA -0.174 4.565 4.740 -0.001 0.000 0.185 284 N C 1.940 177.106 175.510 -0.573 0.000 1.016 284 N CA 0.803 53.681 53.050 -0.287 0.000 0.863 284 N CB -0.281 38.105 38.487 -0.169 0.000 0.983 284 N HN 0.154 nan 8.380 nan 0.000 0.429 285 R N 1.350 121.672 120.500 -0.297 0.000 2.066 285 R HA 0.060 4.400 4.340 -0.001 0.000 0.232 285 R C 1.658 177.857 176.300 -0.169 0.000 1.131 285 R CA 1.012 56.988 56.100 -0.207 0.000 0.955 285 R CB -0.170 30.092 30.300 -0.062 0.000 0.851 285 R HN 0.138 nan 8.270 nan 0.000 0.432 286 R N 0.191 120.619 120.500 -0.120 0.000 2.148 286 R HA 0.004 4.343 4.340 -0.001 0.000 0.227 286 R C 2.023 178.272 176.300 -0.086 0.000 1.103 286 R CA 1.132 57.189 56.100 -0.071 0.000 0.983 286 R CB -0.727 29.547 30.300 -0.043 0.000 0.874 286 R HN 0.262 nan 8.270 nan 0.000 0.451 287 A N 0.881 123.605 122.820 -0.160 0.000 1.930 287 A HA -0.146 4.174 4.320 -0.001 0.000 0.217 287 A C 1.717 179.277 177.584 -0.041 0.000 1.175 287 A CA 1.121 53.086 52.037 -0.120 0.000 0.627 287 A CB -0.523 18.389 19.000 -0.148 0.000 0.815 287 A HN 0.256 nan 8.150 nan 0.000 0.443 288 H N -0.019 119.049 119.070 -0.003 0.000 2.387 288 H HA 0.024 4.580 4.556 -0.001 0.000 0.299 288 H C 2.426 177.750 175.328 -0.006 0.000 1.090 288 H CA 1.062 57.108 56.048 -0.003 0.000 1.332 288 H CB -0.791 28.971 29.762 0.001 0.000 1.386 288 H HN 0.500 nan 8.280 nan 0.000 0.516 289 A N 0.888 123.764 122.820 0.094 0.000 2.070 289 A HA 0.014 4.334 4.320 -0.001 0.000 0.220 289 A C 1.804 179.404 177.584 0.027 0.000 1.159 289 A CA 0.820 52.887 52.037 0.050 0.000 0.656 289 A CB -0.361 18.653 19.000 0.022 0.000 0.800 289 A HN 0.152 nan 8.150 nan 0.000 0.453 290 V N -2.291 117.634 119.914 0.019 0.000 3.815 290 V HA 0.551 4.670 4.120 -0.001 0.000 0.284 290 V C 1.516 177.618 176.094 0.014 0.000 1.266 290 V CA 0.263 62.562 62.300 -0.001 0.000 0.923 290 V CB 1.385 33.194 31.823 -0.023 0.000 1.267 290 V HN 0.242 nan 8.190 nan 0.000 0.461 291 G N -0.151 108.651 108.800 0.003 0.000 3.702 291 G HA2 0.552 4.512 3.960 -0.001 0.000 0.288 291 G HA3 0.552 4.512 3.960 -0.001 0.000 0.288 291 G C 0.036 174.957 174.900 0.034 0.000 1.193 291 G CA 0.676 45.787 45.100 0.019 0.000 0.952 291 G HN 0.851 nan 8.290 nan 0.000 0.544 292 A N -0.323 122.527 122.820 0.049 0.000 2.264 292 A HA 0.739 5.058 4.320 -0.001 0.000 0.304 292 A C 0.330 178.009 177.584 0.158 0.000 1.100 292 A CA -0.521 51.553 52.037 0.061 0.000 0.839 292 A CB 1.046 20.057 19.000 0.018 0.000 1.121 292 A HN 0.261 nan 8.150 nan 0.000 0.496 293 Q N 0.240 120.115 119.800 0.124 0.000 2.222 293 Q HA 0.175 4.515 4.340 -0.001 0.000 0.211 293 Q C -0.823 175.302 176.000 0.207 0.000 1.013 293 Q CA -0.544 55.365 55.803 0.177 0.000 0.993 293 Q CB 0.266 29.058 28.738 0.091 0.000 1.151 293 Q HN 0.696 nan 8.270 nan 0.000 0.544 294 D N 0.757 121.318 120.400 0.268 0.000 2.525 294 D HA -0.013 4.626 4.640 -0.001 0.000 0.235 294 D C 0.874 177.207 176.300 0.056 0.000 1.137 294 D CA 0.320 54.405 54.000 0.140 0.000 0.868 294 D CB 0.759 41.646 40.800 0.145 0.000 1.180 294 D HN 0.345 nan 8.370 nan 0.000 0.465 295 V N 0.157 120.076 119.914 0.009 0.000 3.612 295 V HA 0.190 4.310 4.120 -0.001 0.000 0.268 295 V C 0.551 176.646 176.094 0.001 0.000 1.365 295 V CA -0.077 62.225 62.300 0.003 0.000 1.044 295 V CB 0.325 32.140 31.823 -0.013 0.000 0.820 295 V HN 0.196 nan 8.190 nan 0.000 0.444 296 V N 2.442 122.354 119.914 -0.003 0.000 2.357 296 V HA 0.478 4.598 4.120 -0.001 0.000 0.284 296 V C 0.317 176.381 176.094 -0.051 0.000 1.018 296 V CA -0.096 62.182 62.300 -0.037 0.000 0.841 296 V CB 1.416 33.242 31.823 0.004 0.000 0.991 296 V HN 0.377 nan 8.190 nan 0.000 0.437 297 Q N 3.978 123.710 119.800 -0.114 0.000 2.247 297 Q HA 0.263 4.603 4.340 -0.001 0.000 0.211 297 Q C 0.301 176.350 176.000 0.082 0.000 0.861 297 Q CA 0.203 56.005 55.803 -0.003 0.000 0.949 297 Q CB 0.646 29.428 28.738 0.074 0.000 1.115 297 Q HN 1.026 nan 8.270 nan 0.000 0.507 298 H N -4.201 114.906 119.070 0.062 0.000 2.863 298 H HA 0.452 5.008 4.556 -0.001 0.000 0.274 298 H C -0.249 175.110 175.328 0.052 0.000 1.457 298 H CA -0.577 55.504 56.048 0.055 0.000 1.151 298 H CB 0.282 30.083 29.762 0.065 0.000 1.844 298 H HN -0.020 nan 8.280 nan 0.000 0.562 299 G N 0.021 109.009 108.800 0.315 0.000 2.583 299 G HA2 0.296 4.255 3.960 -0.001 0.000 0.275 299 G HA3 0.296 4.255 3.960 -0.001 0.000 0.275 299 G C -0.250 174.796 174.900 0.243 0.000 1.342 299 G CA -0.036 45.182 45.100 0.196 0.000 1.030 299 G HN 0.545 nan 8.290 nan 0.000 0.520 300 T N -0.836 113.781 114.554 0.106 0.000 2.882 300 T HA 0.152 4.502 4.350 -0.001 0.000 0.287 300 T C 1.438 176.136 174.700 -0.003 0.000 1.014 300 T CA 0.053 62.172 62.100 0.032 0.000 1.049 300 T CB 1.377 70.219 68.868 -0.045 0.000 1.001 300 T HN 0.646 nan 8.240 nan 0.000 0.525 301 E N 1.033 121.203 120.200 -0.050 0.000 2.401 301 E HA -0.128 4.222 4.350 -0.001 0.000 0.199 301 E C 1.607 178.073 176.600 -0.223 0.000 1.023 301 E CA 1.191 57.544 56.400 -0.079 0.000 0.859 301 E CB 0.031 29.710 29.700 -0.035 0.000 0.780 301 E HN 0.350 nan 8.360 nan 0.000 0.523 302 Q N -0.108 119.503 119.800 -0.315 0.000 2.472 302 Q HA 0.064 4.403 4.340 -0.001 0.000 0.208 302 Q C 0.368 176.241 176.000 -0.212 0.000 0.958 302 Q CA 0.536 56.108 55.803 -0.386 0.000 0.932 302 Q CB 0.184 28.575 28.738 -0.579 0.000 1.007 302 Q HN 0.342 nan 8.270 nan 0.000 0.508 303 N N 0.313 118.940 118.700 -0.122 0.000 2.238 303 N HA 0.031 4.771 4.740 -0.001 0.000 0.235 303 N C -0.573 174.879 175.510 -0.096 0.000 1.209 303 N CA -0.050 52.946 53.050 -0.089 0.000 0.879 303 N CB 0.561 39.019 38.487 -0.048 0.000 1.136 303 N HN 0.276 nan 8.380 nan 0.000 0.517 304 N N 2.373 121.018 118.700 -0.091 0.000 2.422 304 N HA 0.141 4.881 4.740 -0.001 0.000 0.264 304 N C -1.703 173.744 175.510 -0.105 0.000 1.063 304 N CA -1.518 51.505 53.050 -0.045 0.000 0.959 304 N CB 1.783 40.284 38.487 0.023 0.000 1.087 304 N HN -0.087 nan 8.380 nan 0.000 0.483 305 P HA 0.001 nan 4.420 nan 0.000 0.237 305 P C -0.636 176.333 177.300 -0.552 0.000 1.178 305 P CA 0.734 63.584 63.100 -0.416 0.000 0.766 305 P CB -0.037 31.334 31.700 -0.549 0.000 0.876 306 F N 2.471 122.428 119.950 0.012 0.000 2.449 306 F HA 0.368 4.895 4.527 -0.000 0.000 0.329 306 F C -2.063 173.767 175.800 0.049 0.000 1.245 306 F CA -2.745 55.271 58.000 0.026 0.000 1.193 306 F CB 0.613 39.619 39.000 0.009 0.000 1.425 306 F HN -0.170 nan 8.300 nan 0.000 0.544 307 P HA 0.057 nan 4.420 nan 0.000 0.271 307 P C -0.164 177.275 177.300 0.231 0.000 1.216 307 P CA 0.086 63.315 63.100 0.214 0.000 0.771 307 P CB 1.345 33.195 31.700 0.249 0.000 0.864 308 E N 1.577 121.916 120.200 0.231 0.000 2.351 308 E HA 0.419 4.769 4.350 -0.001 0.000 0.255 308 E C 0.090 176.801 176.600 0.184 0.000 1.188 308 E CA -0.769 55.743 56.400 0.187 0.000 0.940 308 E CB 0.737 30.545 29.700 0.180 0.000 1.094 308 E HN 0.492 nan 8.360 nan 0.000 0.474 309 A N 1.662 124.556 122.820 0.122 0.000 2.959 309 A HA 0.069 4.389 4.320 -0.001 0.000 0.280 309 A C -0.307 177.308 177.584 0.051 0.000 0.953 309 A CA -0.599 51.484 52.037 0.076 0.000 1.047 309 A CB -0.305 18.721 19.000 0.043 0.000 1.147 309 A HN 0.498 nan 8.150 nan 0.000 0.489 310 D N 0.681 121.127 120.400 0.077 0.000 2.398 310 D HA -0.090 4.549 4.640 -0.001 0.000 0.250 310 D C 0.746 177.030 176.300 -0.027 0.000 1.287 310 D CA 0.108 54.132 54.000 0.040 0.000 0.992 310 D CB 0.530 41.376 40.800 0.078 0.000 1.071 310 D HN 0.723 nan 8.370 nan 0.000 0.514 311 E N 2.074 122.251 120.200 -0.038 0.000 2.455 311 E HA -0.228 4.122 4.350 -0.001 0.000 0.202 311 E C -0.225 176.319 176.600 -0.095 0.000 1.045 311 E CA 0.634 56.994 56.400 -0.067 0.000 0.872 311 E CB 0.123 29.796 29.700 -0.045 0.000 0.792 311 E HN 0.213 nan 8.360 nan 0.000 0.542 312 K N 0.348 120.690 120.400 -0.096 0.000 2.397 312 K HA 0.446 4.765 4.320 -0.001 0.000 0.253 312 K C -1.629 174.891 176.600 -0.134 0.000 0.932 312 K CA -0.644 55.582 56.287 -0.101 0.000 0.795 312 K CB 1.556 34.021 32.500 -0.059 0.000 1.159 312 K HN -0.042 nan 8.250 nan 0.000 0.424 313 I N 3.468 123.927 120.570 -0.186 0.000 2.509 313 I HA 0.350 4.520 4.170 -0.001 0.000 0.293 313 I C -0.975 175.106 176.117 -0.060 0.000 1.020 313 I CA -0.624 60.548 61.300 -0.212 0.000 1.088 313 I CB 1.357 39.052 38.000 -0.509 0.000 1.267 313 I HN 0.471 nan 8.210 nan 0.000 0.430 314 F N 7.308 127.214 119.950 -0.073 0.000 2.411 314 F HA 0.668 5.194 4.527 -0.000 0.000 0.355 314 F C -0.635 175.191 175.800 0.044 0.000 1.117 314 F CA -0.616 57.371 58.000 -0.021 0.000 1.139 314 F CB 0.714 39.730 39.000 0.025 0.000 1.120 314 F HN 0.116 nan 8.300 nan 0.000 0.493 315 V N 6.938 126.434 119.914 -0.696 0.000 2.495 315 V HA 0.488 4.607 4.120 -0.001 0.000 0.298 315 V C -0.776 174.908 176.094 -0.682 0.000 1.031 315 V CA -0.873 61.077 62.300 -0.583 0.000 0.871 315 V CB 1.762 33.222 31.823 -0.604 0.000 0.988 315 V HN 0.545 nan 8.190 nan 0.000 0.432 316 V N 3.741 123.436 119.914 -0.365 0.000 2.378 316 V HA 0.373 4.493 4.120 -0.001 0.000 0.288 316 V C 0.424 176.478 176.094 -0.067 0.000 1.016 316 V CA -0.259 61.919 62.300 -0.204 0.000 0.840 316 V CB 1.712 33.521 31.823 -0.023 0.000 0.994 316 V HN 0.917 nan 8.190 nan 0.000 0.431 317 S N 3.011 118.683 115.700 -0.047 0.000 2.589 317 S HA 0.336 4.805 4.470 -0.001 0.000 0.265 317 S C 1.579 176.164 174.600 -0.026 0.000 1.342 317 S CA 0.220 58.410 58.200 -0.015 0.000 1.005 317 S CB 1.310 64.510 63.200 0.001 0.000 0.909 317 S HN 0.998 nan 8.310 nan 0.000 0.555 318 A N 0.999 123.765 122.820 -0.090 0.000 2.125 318 A HA -0.063 4.257 4.320 -0.001 0.000 0.219 318 A C 2.051 179.653 177.584 0.030 0.000 1.156 318 A CA 1.770 53.805 52.037 -0.002 0.000 0.671 318 A CB -0.976 18.041 19.000 0.028 0.000 0.794 318 A HN 0.879 nan 8.150 nan 0.000 0.459 319 T N -5.213 109.343 114.554 0.003 0.000 3.081 319 T HA 0.398 4.748 4.350 -0.001 0.000 0.250 319 T C 1.423 176.135 174.700 0.021 0.000 1.100 319 T CA 1.102 63.214 62.100 0.019 0.000 1.038 319 T CB 0.155 69.029 68.868 0.011 0.000 0.962 319 T HN 1.592 nan 8.240 nan 0.000 0.516 320 G N 1.118 109.930 108.800 0.020 0.000 2.213 320 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.236 320 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.236 320 G C -0.216 174.693 174.900 0.014 0.000 0.991 320 G CA -0.051 45.064 45.100 0.025 0.000 0.629 320 G HN 0.669 nan 8.290 nan 0.000 0.517 321 E N 1.182 121.384 120.200 0.003 0.000 2.354 321 E HA 0.520 4.870 4.350 -0.001 0.000 0.269 321 E C 0.484 177.054 176.600 -0.051 0.000 1.036 321 E CA 0.418 56.815 56.400 -0.006 0.000 0.876 321 E CB 1.073 30.773 29.700 -0.000 0.000 1.009 321 E HN 0.539 nan 8.360 nan 0.000 0.416 322 S N 2.254 117.918 115.700 -0.059 0.000 2.634 322 S HA 0.650 5.119 4.470 -0.001 0.000 0.296 322 S C -0.731 173.797 174.600 -0.121 0.000 1.104 322 S CA -0.983 57.116 58.200 -0.168 0.000 0.920 322 S CB 1.860 65.017 63.200 -0.072 0.000 1.111 322 S HN 0.629 nan 8.310 nan 0.000 0.493 323 Q N -0.041 119.627 119.800 -0.220 0.000 2.829 323 Q HA 0.432 4.772 4.340 -0.001 0.000 0.296 323 Q C -1.915 174.020 176.000 -0.108 0.000 0.893 323 Q CA -1.123 54.619 55.803 -0.102 0.000 0.772 323 Q CB 0.775 29.433 28.738 -0.135 0.000 1.489 323 Q HN 0.555 nan 8.270 nan 0.000 0.420 324 M N 1.851 121.430 119.600 -0.034 0.000 2.336 324 M HA 0.563 5.043 4.480 -0.001 0.000 0.342 324 M C -1.029 175.201 176.300 -0.118 0.000 1.128 324 M CA -0.446 54.836 55.300 -0.029 0.000 1.016 324 M CB 1.220 33.827 32.600 0.012 0.000 1.665 324 M HN 0.612 nan 8.290 nan 0.000 0.445 325 L N 2.001 123.124 121.223 -0.167 0.000 2.362 325 L HA 0.560 4.899 4.340 -0.001 0.000 0.271 325 L C 0.796 177.571 176.870 -0.159 0.000 1.002 325 L CA -0.756 53.974 54.840 -0.184 0.000 0.818 325 L CB 2.132 44.027 42.059 -0.272 0.000 1.298 325 L HN 0.764 nan 8.230 nan 0.000 0.420 326 T N -1.503 112.976 114.554 -0.125 0.000 2.753 326 T HA 0.149 4.499 4.350 -0.001 0.000 0.309 326 T C 0.836 175.454 174.700 -0.138 0.000 1.043 326 T CA -0.349 61.687 62.100 -0.108 0.000 0.964 326 T CB 1.111 69.933 68.868 -0.077 0.000 1.206 326 T HN 0.737 nan 8.240 nan 0.000 0.528 327 R N -0.932 119.493 120.500 -0.126 0.000 2.334 327 R HA 0.245 4.585 4.340 -0.001 0.000 0.212 327 R C 2.153 178.391 176.300 -0.103 0.000 0.897 327 R CA 0.451 56.465 56.100 -0.142 0.000 1.056 327 R CB -0.632 29.594 30.300 -0.123 0.000 1.046 327 R HN 0.819 nan 8.270 nan 0.000 0.513 328 G N 0.433 109.184 108.800 -0.082 0.000 2.408 328 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.215 328 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.215 328 G C 1.108 175.973 174.900 -0.059 0.000 1.156 328 G CA 0.112 45.175 45.100 -0.061 0.000 0.793 328 G HN 0.335 nan 8.290 nan 0.000 0.535 329 Q N -0.528 119.231 119.800 -0.068 0.000 2.230 329 Q HA 0.078 4.417 4.340 -0.001 0.000 0.202 329 Q C 2.342 178.308 176.000 -0.056 0.000 0.963 329 Q CA 0.517 56.286 55.803 -0.056 0.000 0.866 329 Q CB -0.158 28.540 28.738 -0.067 0.000 0.931 329 Q HN 0.405 nan 8.270 nan 0.000 0.452 330 L N 1.308 122.470 121.223 -0.101 0.000 2.083 330 L HA -0.169 4.171 4.340 -0.001 0.000 0.209 330 L C 1.720 178.537 176.870 -0.088 0.000 1.083 330 L CA 1.845 56.615 54.840 -0.117 0.000 0.752 330 L CB -0.220 41.727 42.059 -0.186 0.000 0.899 330 L HN -0.025 nan 8.230 nan 0.000 0.433 331 K N -0.390 119.952 120.400 -0.096 0.000 2.057 331 K HA -0.176 4.144 4.320 -0.001 0.000 0.207 331 K C 1.986 178.531 176.600 -0.092 0.000 1.049 331 K CA 1.889 58.106 56.287 -0.116 0.000 0.931 331 K CB -0.165 32.285 32.500 -0.083 0.000 0.714 331 K HN 0.501 nan 8.250 nan 0.000 0.440 332 E N -0.142 120.031 120.200 -0.046 0.000 2.072 332 E HA -0.207 4.142 4.350 -0.001 0.000 0.191 332 E C 1.906 178.495 176.600 -0.018 0.000 0.985 332 E CA 1.036 57.418 56.400 -0.030 0.000 0.801 332 E CB -0.178 29.516 29.700 -0.011 0.000 0.750 332 E HN 0.288 nan 8.360 nan 0.000 0.452 333 Y N 1.635 121.858 120.300 -0.128 0.000 2.097 333 Y HA -0.253 4.297 4.550 -0.000 0.000 0.282 333 Y C 2.024 177.829 175.900 -0.159 0.000 1.152 333 Y CA 1.622 59.641 58.100 -0.136 0.000 1.136 333 Y CB -0.229 38.137 38.460 -0.157 0.000 0.975 333 Y HN -0.051 nan 8.280 nan 0.000 0.498 334 I N -0.129 120.384 120.570 -0.096 0.000 2.264 334 I HA -0.319 3.851 4.170 -0.001 0.000 0.248 334 I C 2.623 178.603 176.117 -0.229 0.000 1.111 334 I CA 1.469 62.607 61.300 -0.270 0.000 1.382 334 I CB -1.058 36.657 38.000 -0.475 0.000 1.060 334 I HN 0.425 nan 8.210 nan 0.000 0.418 335 G N 0.095 108.791 108.800 -0.173 0.000 2.418 335 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.217 335 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.217 335 G C 1.554 176.396 174.900 -0.097 0.000 1.158 335 G CA 0.395 45.432 45.100 -0.104 0.000 0.771 335 G HN 0.413 nan 8.290 nan 0.000 0.545 336 Q N -0.377 119.335 119.800 -0.148 0.000 2.050 336 Q HA -0.104 4.236 4.340 -0.001 0.000 0.202 336 Q C 2.792 178.695 176.000 -0.163 0.000 0.980 336 Q CA 1.192 56.904 55.803 -0.150 0.000 0.840 336 Q CB -0.155 28.467 28.738 -0.194 0.000 0.898 336 Q HN 0.362 nan 8.270 nan 0.000 0.424 337 Q N 0.340 119.967 119.800 -0.289 0.000 2.167 337 Q HA -0.081 4.258 4.340 -0.001 0.000 0.202 337 Q C 2.003 178.046 176.000 0.072 0.000 0.970 337 Q CA 1.027 56.722 55.803 -0.181 0.000 0.855 337 Q CB -0.130 28.370 28.738 -0.398 0.000 0.911 337 Q HN 0.342 nan 8.270 nan 0.000 0.438 338 R N -0.322 120.188 120.500 0.017 0.000 2.120 338 R HA -0.077 4.262 4.340 -0.001 0.000 0.234 338 R C 2.196 178.527 176.300 0.052 0.000 1.123 338 R CA 1.204 57.346 56.100 0.071 0.000 0.975 338 R CB -0.443 29.899 30.300 0.070 0.000 0.866 338 R HN 0.302 nan 8.270 nan 0.000 0.446 339 G N 0.879 109.698 108.800 0.031 0.000 2.443 339 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.219 339 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.219 339 G C 0.913 175.841 174.900 0.048 0.000 1.131 339 G CA 0.165 45.281 45.100 0.028 0.000 0.775 339 G HN 0.368 nan 8.290 nan 0.000 0.547 340 E N -0.198 120.062 120.200 0.099 0.000 2.476 340 E HA 0.298 4.648 4.350 -0.001 0.000 0.191 340 E C 1.618 178.284 176.600 0.109 0.000 1.064 340 E CA 0.163 56.660 56.400 0.162 0.000 0.866 340 E CB 0.100 29.967 29.700 0.278 0.000 0.952 340 E HN 0.380 nan 8.360 nan 0.000 0.492 341 G N 0.792 109.570 108.800 -0.037 0.000 2.157 341 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.239 341 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.239 341 G C -0.279 174.260 174.900 -0.601 0.000 0.982 341 G CA -0.355 44.536 45.100 -0.347 0.000 0.650 341 G HN 0.242 nan 8.290 nan 0.000 0.527 342 Y N 0.095 120.342 120.300 -0.089 0.000 2.319 342 Y HA 0.501 5.051 4.550 -0.000 0.000 0.328 342 Y C 1.012 176.917 175.900 0.008 0.000 1.133 342 Y CA -0.636 57.448 58.100 -0.026 0.000 1.265 342 Y CB 1.458 39.945 38.460 0.044 0.000 1.218 342 Y HN 0.056 nan 8.280 nan 0.000 0.508 343 V N 5.003 125.005 119.914 0.146 0.000 2.546 343 V HA 0.217 4.337 4.120 -0.001 0.000 0.284 343 V C -0.612 175.650 176.094 0.280 0.000 1.050 343 V CA -0.633 61.759 62.300 0.153 0.000 0.981 343 V CB 0.914 32.767 31.823 0.050 0.000 0.990 343 V HN 0.562 nan 8.190 nan 0.000 0.474 344 F N 6.350 126.385 119.950 0.142 0.000 2.556 344 F HA 0.742 5.269 4.527 -0.000 0.000 0.314 344 F C -0.882 175.100 175.800 0.304 0.000 1.106 344 F CA -1.270 56.808 58.000 0.130 0.000 0.911 344 F CB 1.710 40.746 39.000 0.060 0.000 1.190 344 F HN 0.548 nan 8.300 nan 0.000 0.448 345 Y N 2.593 122.498 120.300 -0.659 0.000 2.499 345 Y HA 0.690 5.240 4.550 -0.000 0.000 0.347 345 Y C -1.040 174.257 175.900 -1.006 0.000 0.987 345 Y CA -1.220 56.575 58.100 -0.509 0.000 1.044 345 Y CB 1.095 39.362 38.460 -0.321 0.000 1.245 345 Y HN 0.713 nan 8.280 nan 0.000 0.461 346 E N 1.911 121.866 120.200 -0.408 0.000 2.232 346 E HA 0.256 4.606 4.350 -0.001 0.000 0.264 346 E C -0.816 175.599 176.600 -0.308 0.000 0.973 346 E CA -1.158 55.018 56.400 -0.374 0.000 0.849 346 E CB 1.275 31.147 29.700 0.287 0.000 1.198 346 E HN 0.698 nan 8.360 nan 0.000 0.407 347 N N 1.206 119.522 118.700 -0.640 0.000 2.292 347 N HA -0.110 4.630 4.740 -0.001 0.000 0.258 347 N C 0.429 175.649 175.510 -0.484 0.000 1.261 347 N CA 0.413 53.024 53.050 -0.732 0.000 0.845 347 N CB 0.522 38.164 38.487 -1.408 0.000 1.064 347 N HN 0.531 nan 8.380 nan 0.000 0.471 348 R N 2.883 123.228 120.500 -0.259 0.000 2.241 348 R HA -0.083 4.257 4.340 -0.001 0.000 0.224 348 R C 1.536 177.782 176.300 -0.091 0.000 1.101 348 R CA 1.328 57.342 56.100 -0.143 0.000 0.995 348 R CB 0.006 30.233 30.300 -0.122 0.000 0.870 348 R HN 0.616 nan 8.270 nan 0.000 0.463 349 A N -0.232 122.521 122.820 -0.111 0.000 2.132 349 A HA -0.002 4.318 4.320 -0.001 0.000 0.213 349 A C 1.500 179.177 177.584 0.154 0.000 1.154 349 A CA 0.244 52.282 52.037 0.002 0.000 0.753 349 A CB -0.333 18.665 19.000 -0.004 0.000 0.826 349 A HN 0.336 nan 8.150 nan 0.000 0.469 350 Y N 0.027 120.355 120.300 0.046 0.000 2.165 350 Y HA -0.257 4.292 4.550 -0.000 0.000 0.286 350 Y C 2.763 178.707 175.900 0.074 0.000 1.155 350 Y CA 0.342 58.487 58.100 0.075 0.000 1.164 350 Y CB -0.383 38.145 38.460 0.114 0.000 0.978 350 Y HN 0.452 nan 8.280 nan 0.000 0.513 351 G N 0.006 108.946 108.800 0.234 0.000 2.459 351 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.217 351 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.217 351 G C 1.656 176.621 174.900 0.108 0.000 1.183 351 G CA 1.467 46.657 45.100 0.151 0.000 0.776 351 G HN 0.251 nan 8.290 nan 0.000 0.552 352 V N 1.518 121.485 119.914 0.088 0.000 2.407 352 V HA -0.061 4.058 4.120 -0.001 0.000 0.248 352 V C 3.113 179.251 176.094 0.073 0.000 1.055 352 V CA 1.774 64.113 62.300 0.065 0.000 1.049 352 V CB -0.746 31.105 31.823 0.047 0.000 0.662 352 V HN 0.461 nan 8.190 nan 0.000 0.455 353 A N -0.123 122.757 122.820 0.101 0.000 2.252 353 A HA 0.366 4.685 4.320 -0.001 0.000 0.207 353 A C 1.856 179.483 177.584 0.072 0.000 1.194 353 A CA 0.795 52.887 52.037 0.090 0.000 0.809 353 A CB -1.001 18.072 19.000 0.121 0.000 0.814 353 A HN 1.239 nan 8.150 nan 0.000 0.482 354 G N -0.025 108.821 108.800 0.075 0.000 2.323 354 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.292 354 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.292 354 G C 0.310 175.237 174.900 0.044 0.000 1.040 354 G CA 0.635 45.771 45.100 0.059 0.000 0.942 354 G HN 0.469 nan 8.290 nan 0.000 0.506 355 K N -0.082 120.351 120.400 0.055 0.000 2.826 355 K HA 0.241 4.561 4.320 -0.001 0.000 0.206 355 K C 0.669 177.260 176.600 -0.014 0.000 1.116 355 K CA -0.084 56.184 56.287 -0.032 0.000 1.045 355 K CB 0.968 33.385 32.500 -0.138 0.000 0.758 355 K HN 0.304 nan 8.250 nan 0.000 0.465 356 S N 1.071 116.846 115.700 0.124 0.000 2.560 356 S HA 0.169 4.639 4.470 -0.001 0.000 0.284 356 S C 1.179 175.886 174.600 0.177 0.000 1.327 356 S CA -0.286 58.060 58.200 0.243 0.000 1.055 356 S CB 0.376 63.736 63.200 0.266 0.000 0.868 356 S HN 0.326 nan 8.310 nan 0.000 0.506 357 L N 3.955 125.323 121.223 0.241 0.000 2.592 357 L HA 0.286 4.625 4.340 -0.001 0.000 0.227 357 L C -0.362 176.453 176.870 -0.093 0.000 1.127 357 L CA -0.008 54.859 54.840 0.045 0.000 0.884 357 L CB -0.133 41.951 42.059 0.041 0.000 1.065 357 L HN 0.521 nan 8.230 nan 0.000 0.457 358 F N -0.876 119.174 119.950 0.168 0.000 2.440 358 F HA 0.221 4.747 4.527 -0.000 0.000 0.328 358 F C 0.510 176.360 175.800 0.083 0.000 1.070 358 F CA -0.477 57.602 58.000 0.131 0.000 1.011 358 F CB 1.286 40.368 39.000 0.136 0.000 1.226 358 F HN -0.235 nan 8.300 nan 0.000 0.491 359 D N -0.237 120.330 120.400 0.278 0.000 2.819 359 D HA 0.113 4.753 4.640 -0.001 0.000 0.326 359 D C -0.826 175.560 176.300 0.144 0.000 1.408 359 D CA -0.157 53.941 54.000 0.162 0.000 0.811 359 D CB 0.088 40.946 40.800 0.098 0.000 1.148 359 D HN 0.515 nan 8.370 nan 0.000 0.457 360 D N -2.265 118.236 120.400 0.167 0.000 2.541 360 D HA 0.281 4.921 4.640 -0.001 0.000 0.276 360 D C 1.831 178.167 176.300 0.059 0.000 1.190 360 D CA -0.550 53.510 54.000 0.100 0.000 1.095 360 D CB -0.310 40.542 40.800 0.087 0.000 1.173 360 D HN -0.053 nan 8.370 nan 0.000 0.604 361 G N -1.272 107.543 108.800 0.026 0.000 2.421 361 G HA2 -0.048 3.911 3.960 -0.001 0.000 0.216 361 G HA3 -0.048 3.911 3.960 -0.001 0.000 0.216 361 G C 0.972 175.875 174.900 0.005 0.000 1.171 361 G CA 0.985 46.092 45.100 0.012 0.000 0.775 361 G HN 0.548 nan 8.290 nan 0.000 0.543 362 L N -1.677 119.533 121.223 -0.022 0.000 4.613 362 L HA -0.069 4.270 4.340 -0.001 0.000 0.409 362 L C 0.692 177.536 176.870 -0.044 0.000 1.100 362 L CA 0.493 55.309 54.840 -0.039 0.000 1.029 362 L CB -1.333 40.735 42.059 0.015 0.000 2.137 362 L HN 0.737 nan 8.230 nan 0.000 0.713 363 G N -2.375 106.397 108.800 -0.047 0.000 2.548 363 G HA2 0.776 4.736 3.960 -0.001 0.000 0.301 363 G HA3 0.776 4.736 3.960 -0.001 0.000 0.301 363 G C -0.809 174.064 174.900 -0.046 0.000 1.349 363 G CA -0.027 45.046 45.100 -0.044 0.000 0.792 363 G HN 0.429 nan 8.290 nan 0.000 0.481 364 A N 0.000 122.794 122.820 -0.043 0.000 2.254 364 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 364 A CA 0.000 52.011 52.037 -0.044 0.000 0.836 364 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 364 A HN 0.000 nan 8.150 nan 0.000 0.486