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 2fxv_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEALKRKIEE EGVVLSDQVL KVDSFLNHQI DPLLMQRIGD EFASRFAKDG DATA SEQUENCE ITKIVTIESS GIAPAVMTGL KLGVPVVFAR KHKSLTLTDN LLTASVYSFT DATA SEQUENCE KQTESQIAVS GTHLSDQDHV LIIDDFLANG QAAHGLVSIV KQAGASIAGI DATA SEQUENCE GIVIEKSFQP GRDELVKLGY RVESLARIQS LEEGKVSFVQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.198 176.300 -0.169 0.000 1.140 1 M CA 0.000 55.212 55.300 -0.148 0.000 0.988 1 M CB 0.000 32.503 32.600 -0.161 0.000 1.302 2 E N 2.561 122.667 120.200 -0.156 0.000 2.118 2 E HA -0.067 4.284 4.350 0.001 0.000 0.195 2 E C 1.588 178.091 176.600 -0.161 0.000 0.992 2 E CA 2.538 58.838 56.400 -0.167 0.000 0.804 2 E CB 0.254 29.877 29.700 -0.128 0.000 0.741 2 E HN 0.784 nan 8.360 nan 0.000 0.458 3 A N 0.100 122.833 122.820 -0.144 0.000 1.933 3 A HA -0.145 4.176 4.320 0.001 0.000 0.218 3 A C 2.144 179.619 177.584 -0.181 0.000 1.175 3 A CA 1.505 53.454 52.037 -0.146 0.000 0.628 3 A CB -0.625 18.297 19.000 -0.131 0.000 0.814 3 A HN 0.376 nan 8.150 nan 0.000 0.444 4 L N -0.403 120.714 121.223 -0.177 0.000 2.095 4 L HA -0.016 4.325 4.340 0.001 0.000 0.204 4 L C 2.106 178.893 176.870 -0.137 0.000 1.080 4 L CA 2.066 56.803 54.840 -0.172 0.000 0.759 4 L CB -0.458 41.526 42.059 -0.125 0.000 0.914 4 L HN 0.299 nan 8.230 nan 0.000 0.439 5 K N -0.813 119.473 120.400 -0.191 0.000 2.097 5 K HA -0.111 4.210 4.320 0.001 0.000 0.206 5 K C 2.097 178.633 176.600 -0.107 0.000 1.049 5 K CA 1.030 57.151 56.287 -0.276 0.000 0.933 5 K CB -0.150 31.958 32.500 -0.654 0.000 0.717 5 K HN 0.197 nan 8.250 nan 0.000 0.442 6 R N 1.273 121.696 120.500 -0.129 0.000 2.092 6 R HA -0.013 4.327 4.340 0.001 0.000 0.231 6 R C 2.033 178.291 176.300 -0.070 0.000 1.119 6 R CA 0.994 57.048 56.100 -0.076 0.000 0.970 6 R CB -0.328 29.914 30.300 -0.096 0.000 0.864 6 R HN 0.123 nan 8.270 nan 0.000 0.440 7 K N 0.884 121.175 120.400 -0.182 0.000 2.026 7 K HA -0.033 4.288 4.320 0.001 0.000 0.208 7 K C 2.233 178.794 176.600 -0.064 0.000 1.048 7 K CA 1.091 57.170 56.287 -0.345 0.000 0.929 7 K CB -0.380 31.550 32.500 -0.950 0.000 0.713 7 K HN 0.192 nan 8.250 nan 0.000 0.439 8 I N 1.173 121.812 120.570 0.115 0.000 2.208 8 I HA -0.290 3.881 4.170 0.001 0.000 0.245 8 I C 2.166 178.450 176.117 0.278 0.000 1.097 8 I CA 1.410 62.923 61.300 0.354 0.000 1.363 8 I CB -0.318 37.950 38.000 0.446 0.000 1.051 8 I HN 0.257 nan 8.210 nan 0.000 0.413 9 E N 0.820 121.171 120.200 0.251 0.000 2.077 9 E HA -0.248 4.103 4.350 0.001 0.000 0.193 9 E C 2.013 178.690 176.600 0.128 0.000 0.989 9 E CA 1.602 58.121 56.400 0.198 0.000 0.800 9 E CB -0.127 29.689 29.700 0.194 0.000 0.746 9 E HN 0.671 nan 8.360 nan 0.000 0.452 10 E N 0.533 120.792 120.200 0.099 0.000 2.250 10 E HA -0.059 4.292 4.350 0.001 0.000 0.192 10 E C 1.421 178.082 176.600 0.102 0.000 0.986 10 E CA 0.612 57.058 56.400 0.076 0.000 0.849 10 E CB 0.126 29.849 29.700 0.039 0.000 0.797 10 E HN 0.212 nan 8.360 nan 0.000 0.482 11 E N 0.985 121.281 120.200 0.160 0.000 2.465 11 E HA 0.145 4.496 4.350 0.001 0.000 0.209 11 E C 0.686 177.437 176.600 0.252 0.000 0.951 11 E CA 0.013 56.546 56.400 0.222 0.000 0.997 11 E CB 0.903 30.797 29.700 0.323 0.000 1.025 11 E HN 0.223 nan 8.360 nan 0.000 0.500 12 G N 1.371 110.338 108.800 0.278 0.000 2.432 12 G HA2 0.250 4.211 3.960 0.001 0.000 0.239 12 G HA3 0.250 4.211 3.960 0.001 0.000 0.239 12 G C -0.249 174.728 174.900 0.128 0.000 1.291 12 G CA -0.187 45.044 45.100 0.218 0.000 0.863 12 G HN -0.044 nan 8.290 nan 0.000 0.560 13 V N 3.037 123.007 119.914 0.093 0.000 2.407 13 V HA 0.161 4.282 4.120 0.001 0.000 0.291 13 V C 0.214 176.338 176.094 0.051 0.000 1.018 13 V CA -0.723 61.614 62.300 0.062 0.000 0.842 13 V CB 1.665 33.515 31.823 0.045 0.000 0.996 13 V HN 0.548 nan 8.190 nan 0.000 0.426 14 V N 6.376 126.316 119.914 0.043 0.000 2.415 14 V HA 0.056 4.177 4.120 0.001 0.000 0.267 14 V C 1.168 177.278 176.094 0.027 0.000 1.042 14 V CA 0.185 62.508 62.300 0.037 0.000 1.000 14 V CB 0.922 32.758 31.823 0.023 0.000 1.015 14 V HN 0.685 nan 8.190 nan 0.000 0.478 15 L N 4.721 125.960 121.223 0.026 0.000 2.034 15 L HA 0.097 4.438 4.340 0.001 0.000 0.203 15 L C 1.205 178.086 176.870 0.018 0.000 1.074 15 L CA 2.082 56.931 54.840 0.015 0.000 0.748 15 L CB 0.096 42.157 42.059 0.004 0.000 0.905 15 L HN 0.873 nan 8.230 nan 0.000 0.439 16 S N -3.086 112.635 115.700 0.034 0.000 2.819 16 S HA 0.281 4.752 4.470 0.001 0.000 0.299 16 S C 0.369 175.005 174.600 0.059 0.000 1.192 16 S CA -0.530 57.692 58.200 0.037 0.000 0.847 16 S CB 0.774 63.997 63.200 0.038 0.000 1.224 16 S HN 0.130 nan 8.310 nan 0.000 0.537 17 D N 0.493 120.926 120.400 0.055 0.000 2.310 17 D HA 0.001 4.642 4.640 0.001 0.000 0.212 17 D C 1.118 177.531 176.300 0.188 0.000 0.965 17 D CA 1.054 55.084 54.000 0.049 0.000 0.879 17 D CB 0.051 40.863 40.800 0.019 0.000 0.921 17 D HN 0.409 nan 8.370 nan 0.000 0.510 18 Q N -0.422 119.521 119.800 0.240 0.000 2.316 18 Q HA 0.164 4.505 4.340 0.001 0.000 0.235 18 Q C 0.208 176.414 176.000 0.343 0.000 0.863 18 Q CA 0.209 56.244 55.803 0.388 0.000 0.939 18 Q CB 1.815 30.778 28.738 0.375 0.000 1.108 18 Q HN 0.057 nan 8.270 nan 0.000 0.522 19 V N 1.952 121.990 119.914 0.205 0.000 2.588 19 V HA 0.415 4.536 4.120 0.001 0.000 0.304 19 V C -0.928 175.193 176.094 0.044 0.000 1.042 19 V CA -0.986 61.375 62.300 0.102 0.000 0.877 19 V CB 2.207 34.065 31.823 0.057 0.000 0.996 19 V HN 0.097 nan 8.190 nan 0.000 0.425 20 L N 5.203 126.414 121.223 -0.019 0.000 2.322 20 L HA 0.690 5.031 4.340 0.001 0.000 0.281 20 L C -0.415 176.446 176.870 -0.015 0.000 1.014 20 L CA -0.121 54.748 54.840 0.048 0.000 0.815 20 L CB 1.421 43.603 42.059 0.205 0.000 1.247 20 L HN 0.420 nan 8.230 nan 0.000 0.421 21 K N 4.569 124.982 120.400 0.021 0.000 2.185 21 K HA 0.528 4.849 4.320 0.001 0.000 0.269 21 K C -0.542 176.065 176.600 0.012 0.000 0.987 21 K CA -0.350 55.934 56.287 -0.006 0.000 0.865 21 K CB 1.865 34.358 32.500 -0.012 0.000 1.090 21 K HN 0.531 nan 8.250 nan 0.000 0.450 22 V N -0.492 119.390 119.914 -0.053 0.000 2.724 22 V HA 0.207 4.328 4.120 0.001 0.000 0.341 22 V C 0.101 175.977 176.094 -0.363 0.000 1.254 22 V CA -0.571 61.545 62.300 -0.306 0.000 1.261 22 V CB 0.553 32.053 31.823 -0.538 0.000 1.445 22 V HN 0.384 nan 8.190 nan 0.000 0.652 23 D N 1.939 122.257 120.400 -0.136 0.000 2.310 23 D HA -0.106 4.535 4.640 0.001 0.000 0.212 23 D C 2.317 178.594 176.300 -0.039 0.000 0.965 23 D CA 1.852 55.829 54.000 -0.039 0.000 0.879 23 D CB 0.233 41.065 40.800 0.053 0.000 0.921 23 D HN 0.762 nan 8.370 nan 0.000 0.510 24 S N -0.586 115.078 115.700 -0.060 0.000 2.489 24 S HA -0.052 4.419 4.470 0.001 0.000 0.228 24 S C 1.298 175.982 174.600 0.142 0.000 0.995 24 S CA 0.267 58.497 58.200 0.051 0.000 0.934 24 S CB -0.362 62.921 63.200 0.138 0.000 0.771 24 S HN 0.423 nan 8.310 nan 0.000 0.522 25 F N -2.166 117.814 119.950 0.049 0.000 2.964 25 F HA 0.548 5.076 4.527 0.001 0.000 0.371 25 F C 0.901 176.727 175.800 0.043 0.000 1.026 25 F CA -0.789 57.232 58.000 0.036 0.000 1.106 25 F CB 0.289 39.305 39.000 0.027 0.000 1.135 25 F HN 0.160 nan 8.300 nan 0.000 0.557 26 L N 0.029 121.097 121.223 -0.257 0.000 2.713 26 L HA 0.386 4.727 4.340 0.001 0.000 0.223 26 L C 0.757 177.613 176.870 -0.023 0.000 1.040 26 L CA 0.654 55.446 54.840 -0.081 0.000 0.894 26 L CB 0.371 42.333 42.059 -0.161 0.000 1.361 26 L HN 0.108 nan 8.230 nan 0.000 0.490 27 N N -1.896 116.778 118.700 -0.044 0.000 2.254 27 N HA -0.047 4.694 4.740 0.001 0.000 0.190 27 N C 0.944 176.498 175.510 0.072 0.000 1.107 27 N CA 0.160 53.222 53.050 0.020 0.000 0.869 27 N CB 0.735 39.231 38.487 0.016 0.000 0.983 27 N HN 0.253 nan 8.380 nan 0.000 0.487 28 H N -0.109 118.934 119.070 -0.044 0.000 1.775 28 H HA 0.222 4.779 4.556 0.001 0.000 0.164 28 H C -0.464 174.853 175.328 -0.018 0.000 0.968 28 H CA 0.298 56.328 56.048 -0.031 0.000 1.007 28 H CB 0.371 30.114 29.762 -0.032 0.000 0.967 28 H HN -0.022 nan 8.280 nan 0.000 0.327 29 Q N 1.321 121.125 119.800 0.008 0.000 2.256 29 Q HA 0.544 4.885 4.340 0.001 0.000 0.257 29 Q C -1.091 174.925 176.000 0.028 0.000 0.936 29 Q CA -0.596 55.179 55.803 -0.046 0.000 0.903 29 Q CB 1.257 29.958 28.738 -0.062 0.000 1.263 29 Q HN 0.381 nan 8.270 nan 0.000 0.440 30 I N 2.725 123.317 120.570 0.037 0.000 2.474 30 I HA 0.223 4.394 4.170 0.001 0.000 0.294 30 I C -0.716 175.448 176.117 0.078 0.000 1.005 30 I CA -0.831 60.510 61.300 0.069 0.000 1.113 30 I CB 1.902 39.931 38.000 0.048 0.000 1.289 30 I HN 0.652 nan 8.210 nan 0.000 0.436 31 D N 8.295 128.767 120.400 0.120 0.000 2.456 31 D HA 0.243 4.884 4.640 0.001 0.000 0.219 31 D C -1.899 174.434 176.300 0.056 0.000 1.126 31 D CA -2.027 52.025 54.000 0.087 0.000 0.890 31 D CB 1.760 42.621 40.800 0.102 0.000 1.025 31 D HN 0.163 nan 8.370 nan 0.000 0.511 32 P HA -0.169 nan 4.420 nan 0.000 0.216 32 P C 1.618 178.926 177.300 0.013 0.000 1.153 32 P CA 0.414 63.528 63.100 0.024 0.000 0.858 32 P CB 0.326 32.036 31.700 0.016 0.000 0.789 33 L N -0.832 120.393 121.223 0.004 0.000 1.994 33 L HA -0.141 4.200 4.340 0.001 0.000 0.208 33 L C 2.196 179.055 176.870 -0.018 0.000 1.071 33 L CA 1.753 56.588 54.840 -0.009 0.000 0.745 33 L CB -1.609 40.439 42.059 -0.018 0.000 0.892 33 L HN -0.130 nan 8.230 nan 0.000 0.431 34 L N -1.075 120.134 121.223 -0.023 0.000 2.042 34 L HA -0.223 4.118 4.340 0.001 0.000 0.210 34 L C 2.333 179.192 176.870 -0.019 0.000 1.076 34 L CA 1.829 56.644 54.840 -0.041 0.000 0.749 34 L CB -0.554 41.470 42.059 -0.059 0.000 0.893 34 L HN 0.278 nan 8.230 nan 0.000 0.432 35 M N -0.948 118.661 119.600 0.016 0.000 2.159 35 M HA -0.240 4.241 4.480 0.001 0.000 0.263 35 M C 2.282 178.590 176.300 0.013 0.000 1.063 35 M CA 1.658 56.974 55.300 0.028 0.000 1.110 35 M CB -1.262 31.364 32.600 0.044 0.000 1.374 35 M HN 0.518 nan 8.290 nan 0.000 0.411 36 Q N 0.121 119.924 119.800 0.005 0.000 2.079 36 Q HA -0.152 4.188 4.340 0.001 0.000 0.200 36 Q C 2.136 178.127 176.000 -0.014 0.000 0.974 36 Q CA 1.387 57.192 55.803 0.003 0.000 0.840 36 Q CB 0.101 28.839 28.738 0.001 0.000 0.898 36 Q HN 0.453 nan 8.270 nan 0.000 0.430 37 R N 0.031 120.510 120.500 -0.036 0.000 2.091 37 R HA -0.121 4.220 4.340 0.001 0.000 0.238 37 R C 2.356 178.598 176.300 -0.096 0.000 1.136 37 R CA 1.557 57.620 56.100 -0.061 0.000 0.959 37 R CB -0.376 29.879 30.300 -0.075 0.000 0.856 37 R HN 0.349 nan 8.270 nan 0.000 0.437 38 I N 0.230 120.732 120.570 -0.113 0.000 2.226 38 I HA -0.202 3.969 4.170 0.001 0.000 0.245 38 I C 2.564 178.571 176.117 -0.182 0.000 1.100 38 I CA 1.516 62.682 61.300 -0.222 0.000 1.374 38 I CB -0.662 37.239 38.000 -0.164 0.000 1.057 38 I HN 0.342 nan 8.210 nan 0.000 0.413 39 G N 0.352 109.147 108.800 -0.008 0.000 2.418 39 G HA2 -0.250 3.711 3.960 0.001 0.000 0.217 39 G HA3 -0.250 3.711 3.960 0.001 0.000 0.217 39 G C 1.243 176.198 174.900 0.091 0.000 1.158 39 G CA 0.975 46.137 45.100 0.104 0.000 0.771 39 G HN 0.295 nan 8.290 nan 0.000 0.545 40 D N 0.172 120.587 120.400 0.025 0.000 2.144 40 D HA -0.044 4.597 4.640 0.001 0.000 0.200 40 D C 2.327 178.640 176.300 0.022 0.000 0.978 40 D CA 1.091 55.108 54.000 0.028 0.000 0.833 40 D CB -0.167 40.634 40.800 0.001 0.000 0.961 40 D HN 0.309 nan 8.370 nan 0.000 0.470 41 E N 0.412 120.580 120.200 -0.053 0.000 2.031 41 E HA -0.143 4.208 4.350 0.001 0.000 0.193 41 E C 2.005 178.625 176.600 0.033 0.000 0.994 41 E CA 1.100 57.449 56.400 -0.085 0.000 0.800 41 E CB -0.618 28.946 29.700 -0.227 0.000 0.752 41 E HN 0.341 nan 8.360 nan 0.000 0.447 42 F N 0.262 120.261 119.950 0.082 0.000 2.095 42 F HA -0.231 4.296 4.527 0.001 0.000 0.298 42 F C 2.413 178.347 175.800 0.224 0.000 1.104 42 F CA 0.661 58.765 58.000 0.174 0.000 1.232 42 F CB -0.403 38.675 39.000 0.129 0.000 0.987 42 F HN 0.170 nan 8.300 nan 0.000 0.475 43 A N -0.782 122.237 122.820 0.332 0.000 1.908 43 A HA -0.263 4.058 4.320 0.001 0.000 0.218 43 A C 2.235 179.929 177.584 0.184 0.000 1.181 43 A CA 2.097 54.271 52.037 0.229 0.000 0.627 43 A CB -1.207 17.878 19.000 0.143 0.000 0.818 43 A HN 0.369 nan 8.150 nan 0.000 0.445 44 S N -0.475 115.301 115.700 0.127 0.000 2.359 44 S HA -0.215 4.256 4.470 0.001 0.000 0.224 44 S C 2.179 176.805 174.600 0.044 0.000 1.035 44 S CA 1.559 59.799 58.200 0.066 0.000 1.018 44 S CB -0.373 62.843 63.200 0.027 0.000 0.876 44 S HN 0.632 nan 8.310 nan 0.000 0.448 45 R N -0.875 119.650 120.500 0.042 0.000 2.120 45 R HA -0.031 4.310 4.340 0.001 0.000 0.234 45 R C 0.964 177.076 176.300 -0.314 0.000 1.123 45 R CA 1.374 57.390 56.100 -0.140 0.000 0.975 45 R CB -0.334 29.860 30.300 -0.177 0.000 0.866 45 R HN 0.479 nan 8.270 nan 0.000 0.446 46 F N -0.559 119.435 119.950 0.074 0.000 2.668 46 F HA 0.336 4.864 4.527 0.002 0.000 0.301 46 F C 1.753 177.586 175.800 0.055 0.000 1.106 46 F CA -0.331 57.704 58.000 0.058 0.000 1.289 46 F CB 0.310 39.334 39.000 0.040 0.000 1.006 46 F HN -0.055 nan 8.300 nan 0.000 0.535 47 A N 0.627 123.540 122.820 0.155 0.000 1.958 47 A HA -0.225 4.096 4.320 0.001 0.000 0.221 47 A C 1.917 179.559 177.584 0.098 0.000 1.178 47 A CA 1.696 53.800 52.037 0.112 0.000 0.642 47 A CB -0.359 18.681 19.000 0.067 0.000 0.816 47 A HN 0.388 nan 8.150 nan 0.000 0.453 48 K N -0.542 119.909 120.400 0.085 0.000 2.498 48 K HA 0.151 4.472 4.320 0.001 0.000 0.207 48 K C -0.203 176.455 176.600 0.097 0.000 1.033 48 K CA 0.031 56.361 56.287 0.072 0.000 1.138 48 K CB 0.459 32.983 32.500 0.040 0.000 0.860 48 K HN 0.338 nan 8.250 nan 0.000 0.490 49 D N 0.693 121.191 120.400 0.164 0.000 2.339 49 D HA 0.009 4.649 4.640 0.001 0.000 0.217 49 D C 0.846 177.289 176.300 0.238 0.000 1.050 49 D CA 0.442 54.580 54.000 0.229 0.000 0.856 49 D CB 0.666 41.688 40.800 0.370 0.000 0.922 49 D HN 0.429 nan 8.370 nan 0.000 0.518 50 G N 1.951 110.852 108.800 0.167 0.000 2.246 50 G HA2 -0.246 3.715 3.960 0.001 0.000 0.273 50 G HA3 -0.246 3.715 3.960 0.001 0.000 0.273 50 G C 0.312 175.348 174.900 0.227 0.000 1.055 50 G CA -0.386 44.794 45.100 0.133 0.000 0.851 50 G HN 0.206 nan 8.290 nan 0.000 0.500 51 I N 1.116 121.807 120.570 0.202 0.000 2.648 51 I HA 0.168 4.339 4.170 0.001 0.000 0.284 51 I C 1.834 177.999 176.117 0.080 0.000 1.153 51 I CA 1.302 62.676 61.300 0.123 0.000 1.426 51 I CB 0.702 38.715 38.000 0.021 0.000 1.381 51 I HN 0.418 nan 8.210 nan 0.000 0.571 52 T N 2.321 116.914 114.554 0.065 0.000 2.971 52 T HA 0.233 4.583 4.350 0.001 0.000 0.252 52 T C 0.516 175.221 174.700 0.009 0.000 1.022 52 T CA -0.129 61.997 62.100 0.043 0.000 0.980 52 T CB 0.692 69.594 68.868 0.056 0.000 1.044 52 T HN 0.596 nan 8.240 nan 0.000 0.501 53 K N -0.048 120.340 120.400 -0.020 0.000 2.610 53 K HA 0.606 4.927 4.320 0.001 0.000 0.278 53 K C -2.126 174.422 176.600 -0.086 0.000 0.964 53 K CA -0.881 55.381 56.287 -0.041 0.000 0.859 53 K CB 1.931 34.414 32.500 -0.028 0.000 1.434 53 K HN 0.153 nan 8.250 nan 0.000 0.410 54 I N 2.557 123.076 120.570 -0.085 0.000 2.493 54 I HA 0.468 4.639 4.170 0.001 0.000 0.298 54 I C -0.780 175.280 176.117 -0.094 0.000 0.998 54 I CA -1.226 60.002 61.300 -0.121 0.000 1.137 54 I CB 2.073 40.007 38.000 -0.109 0.000 1.310 54 I HN 0.203 nan 8.210 nan 0.000 0.445 55 V N 4.242 124.087 119.914 -0.116 0.000 2.588 55 V HA 0.586 4.707 4.120 0.001 0.000 0.304 55 V C -0.163 175.885 176.094 -0.076 0.000 1.042 55 V CA -0.263 61.989 62.300 -0.080 0.000 0.877 55 V CB 2.075 33.846 31.823 -0.087 0.000 0.996 55 V HN 0.886 nan 8.190 nan 0.000 0.425 56 T N 4.073 118.619 114.554 -0.014 0.000 2.618 56 T HA 0.718 5.068 4.350 0.001 0.000 0.286 56 T C -1.666 173.069 174.700 0.059 0.000 1.027 56 T CA -0.432 61.668 62.100 -0.001 0.000 1.063 56 T CB 1.630 70.502 68.868 0.005 0.000 1.440 56 T HN 0.587 nan 8.240 nan 0.000 0.505 57 I N 1.472 122.078 120.570 0.059 0.000 2.647 57 I HA 0.483 4.654 4.170 0.001 0.000 0.295 57 I C -0.221 175.934 176.117 0.063 0.000 1.078 57 I CA -0.951 60.402 61.300 0.088 0.000 1.048 57 I CB 1.956 39.985 38.000 0.048 0.000 1.239 57 I HN 0.901 nan 8.210 nan 0.000 0.421 58 E N 4.288 124.542 120.200 0.091 0.000 2.398 58 E HA 0.118 4.469 4.350 0.001 0.000 0.263 58 E C -0.167 176.414 176.600 -0.032 0.000 1.046 58 E CA -0.003 56.365 56.400 -0.054 0.000 0.908 58 E CB 1.038 30.715 29.700 -0.038 0.000 0.963 58 E HN 0.641 nan 8.360 nan 0.000 0.431 59 S N 1.451 117.112 115.700 -0.065 0.000 2.554 59 S HA 0.025 4.496 4.470 0.001 0.000 0.227 59 S C 1.538 176.082 174.600 -0.094 0.000 1.050 59 S CA 0.001 58.122 58.200 -0.131 0.000 0.927 59 S CB 0.177 63.303 63.200 -0.123 0.000 0.859 59 S HN 0.400 nan 8.310 nan 0.000 0.494 60 S N 1.912 117.590 115.700 -0.037 0.000 2.423 60 S HA 0.078 4.549 4.470 0.001 0.000 0.231 60 S C 1.940 176.545 174.600 0.008 0.000 1.014 60 S CA 1.214 59.414 58.200 0.000 0.000 0.965 60 S CB -0.764 62.462 63.200 0.042 0.000 0.785 60 S HN 0.757 nan 8.310 nan 0.000 0.495 61 G N 1.348 110.148 108.800 -0.001 0.000 2.484 61 G HA2 -0.036 3.924 3.960 0.001 0.000 0.218 61 G HA3 -0.036 3.924 3.960 0.001 0.000 0.218 61 G C 1.263 176.158 174.900 -0.008 0.000 1.130 61 G CA 0.165 45.270 45.100 0.007 0.000 0.784 61 G HN 0.462 nan 8.290 nan 0.000 0.543 62 I N 1.470 122.005 120.570 -0.058 0.000 2.091 62 I HA -0.297 3.873 4.170 0.001 0.000 0.239 62 I C 3.313 179.414 176.117 -0.027 0.000 1.061 62 I CA 1.284 62.534 61.300 -0.082 0.000 1.317 62 I CB -0.320 37.541 38.000 -0.233 0.000 1.031 62 I HN 0.256 nan 8.210 nan 0.000 0.401 63 A N 1.039 123.849 122.820 -0.017 0.000 1.873 63 A HA -0.160 4.161 4.320 0.001 0.000 0.218 63 A C 0.100 177.712 177.584 0.047 0.000 1.193 63 A CA 2.072 54.117 52.037 0.014 0.000 0.629 63 A CB -2.040 16.973 19.000 0.022 0.000 0.826 63 A HN 0.300 nan 8.150 nan 0.000 0.447 64 P HA -0.053 nan 4.420 nan 0.000 0.217 64 P C 1.668 179.050 177.300 0.138 0.000 1.150 64 P CA 1.793 64.974 63.100 0.135 0.000 0.832 64 P CB -0.095 31.720 31.700 0.190 0.000 0.787 65 A N -0.667 122.194 122.820 0.068 0.000 1.930 65 A HA -0.115 4.206 4.320 0.001 0.000 0.217 65 A C 2.302 179.906 177.584 0.034 0.000 1.175 65 A CA 1.492 53.544 52.037 0.025 0.000 0.627 65 A CB -1.625 17.371 19.000 -0.008 0.000 0.815 65 A HN 0.015 nan 8.150 nan 0.000 0.443 66 V N 0.044 119.981 119.914 0.038 0.000 2.358 66 V HA -0.260 3.861 4.120 0.001 0.000 0.246 66 V C 2.659 178.778 176.094 0.042 0.000 1.047 66 V CA 1.942 64.263 62.300 0.035 0.000 1.035 66 V CB -0.630 31.210 31.823 0.028 0.000 0.658 66 V HN 0.490 nan 8.190 nan 0.000 0.452 67 M N -0.326 119.306 119.600 0.054 0.000 2.159 67 M HA -0.122 4.359 4.480 0.001 0.000 0.263 67 M C 2.253 178.597 176.300 0.073 0.000 1.063 67 M CA 1.828 57.163 55.300 0.057 0.000 1.110 67 M CB -1.856 30.779 32.600 0.058 0.000 1.374 67 M HN 0.374 nan 8.290 nan 0.000 0.411 68 T N 0.443 115.060 114.554 0.104 0.000 2.746 68 T HA -0.061 4.290 4.350 0.001 0.000 0.267 68 T C 1.901 176.641 174.700 0.066 0.000 1.039 68 T CA 1.622 63.796 62.100 0.122 0.000 1.142 68 T CB -0.682 68.274 68.868 0.147 0.000 0.866 68 T HN 0.599 nan 8.240 nan 0.000 0.444 69 G N 1.275 110.099 108.800 0.039 0.000 2.408 69 G HA2 -0.110 3.851 3.960 0.001 0.000 0.217 69 G HA3 -0.110 3.851 3.960 0.001 0.000 0.217 69 G C 1.517 176.434 174.900 0.028 0.000 1.150 69 G CA 0.592 45.705 45.100 0.022 0.000 0.776 69 G HN 0.404 nan 8.290 nan 0.000 0.542 70 L N 0.589 121.831 121.223 0.033 0.000 2.017 70 L HA 0.110 4.451 4.340 0.001 0.000 0.208 70 L C 2.608 179.498 176.870 0.033 0.000 1.073 70 L CA 2.277 57.134 54.840 0.030 0.000 0.745 70 L CB -0.500 41.576 42.059 0.028 0.000 0.894 70 L HN 0.146 nan 8.230 nan 0.000 0.432 71 K N -0.346 120.079 120.400 0.042 0.000 2.026 71 K HA -0.084 4.237 4.320 0.001 0.000 0.208 71 K C 2.003 178.631 176.600 0.048 0.000 1.048 71 K CA 1.788 58.103 56.287 0.045 0.000 0.929 71 K CB -0.515 32.019 32.500 0.058 0.000 0.713 71 K HN 0.413 nan 8.250 nan 0.000 0.439 72 L N -0.936 120.319 121.223 0.054 0.000 2.291 72 L HA 0.082 4.423 4.340 0.001 0.000 0.214 72 L C 0.870 177.763 176.870 0.039 0.000 1.120 72 L CA 0.654 55.526 54.840 0.053 0.000 0.799 72 L CB -0.351 41.741 42.059 0.055 0.000 0.925 72 L HN 0.603 nan 8.230 nan 0.000 0.446 73 G N 0.980 109.798 108.800 0.031 0.000 2.248 73 G HA2 -0.190 3.771 3.960 0.001 0.000 0.263 73 G HA3 -0.190 3.771 3.960 0.001 0.000 0.263 73 G C -0.094 174.818 174.900 0.020 0.000 1.082 73 G CA 0.229 45.343 45.100 0.024 0.000 0.863 73 G HN 0.306 nan 8.290 nan 0.000 0.495 74 V N -3.878 116.045 119.914 0.015 0.000 3.130 74 V HA 0.983 5.104 4.120 0.001 0.000 0.310 74 V C -2.441 173.653 176.094 -0.000 0.000 1.158 74 V CA -2.713 59.591 62.300 0.007 0.000 1.029 74 V CB 1.980 33.804 31.823 0.003 0.000 1.057 74 V HN 0.084 nan 8.190 nan 0.000 0.436 75 P HA 0.526 nan 4.420 nan 0.000 0.276 75 P C -1.110 176.175 177.300 -0.024 0.000 1.244 75 P CA -0.333 62.757 63.100 -0.016 0.000 0.801 75 P CB 1.094 32.780 31.700 -0.023 0.000 1.006 76 V N 2.345 122.247 119.914 -0.020 0.000 2.487 76 V HA 0.302 4.423 4.120 0.001 0.000 0.298 76 V C -0.199 175.883 176.094 -0.020 0.000 1.028 76 V CA -0.593 61.702 62.300 -0.008 0.000 0.860 76 V CB 2.003 33.843 31.823 0.030 0.000 0.991 76 V HN 0.203 nan 8.190 nan 0.000 0.427 77 V N 5.990 125.877 119.914 -0.044 0.000 2.384 77 V HA 0.524 4.645 4.120 0.001 0.000 0.287 77 V C -0.455 175.621 176.094 -0.030 0.000 1.020 77 V CA -0.578 61.651 62.300 -0.120 0.000 0.850 77 V CB 1.282 33.026 31.823 -0.131 0.000 0.987 77 V HN 0.766 nan 8.190 nan 0.000 0.436 78 F N 3.022 122.931 119.950 -0.068 0.000 2.427 78 F HA 0.918 5.446 4.527 0.001 0.000 0.346 78 F C 0.389 176.171 175.800 -0.030 0.000 1.120 78 F CA -1.182 56.790 58.000 -0.046 0.000 1.033 78 F CB 0.794 39.772 39.000 -0.037 0.000 1.126 78 F HN 0.558 nan 8.300 nan 0.000 0.462 79 A N 5.112 128.003 122.820 0.117 0.000 2.483 79 A HA 0.600 4.920 4.320 0.001 0.000 0.238 79 A C 0.124 177.808 177.584 0.167 0.000 1.070 79 A CA -0.537 51.538 52.037 0.062 0.000 0.770 79 A CB 0.272 19.303 19.000 0.050 0.000 1.008 79 A HN 0.951 nan 8.150 nan 0.000 0.497 80 R N 0.651 121.214 120.500 0.105 0.000 2.807 80 R HA 0.417 4.758 4.340 0.001 0.000 0.276 80 R C -0.978 175.395 176.300 0.121 0.000 0.979 80 R CA -1.224 54.970 56.100 0.156 0.000 0.928 80 R CB 1.221 31.606 30.300 0.141 0.000 1.191 80 R HN 0.570 nan 8.270 nan 0.000 0.471 81 K N 1.505 121.974 120.400 0.114 0.000 2.485 81 K HA -0.001 4.320 4.320 0.001 0.000 0.277 81 K C -0.487 176.200 176.600 0.144 0.000 0.990 81 K CA 0.615 56.962 56.287 0.099 0.000 0.994 81 K CB 0.017 32.552 32.500 0.059 0.000 0.906 81 K HN 0.521 nan 8.250 nan 0.000 0.488 82 H N 0.076 119.159 119.070 0.021 0.000 2.894 82 H HA 0.362 4.919 4.556 0.001 0.000 0.367 82 H C -1.273 174.062 175.328 0.012 0.000 1.144 82 H CA -0.794 55.263 56.048 0.015 0.000 1.180 82 H CB 0.995 30.765 29.762 0.013 0.000 1.758 82 H HN 0.387 nan 8.280 nan 0.000 0.541 83 K N 2.629 122.652 120.400 -0.629 0.000 2.276 83 K HA 0.138 4.459 4.320 0.001 0.000 0.285 83 K C 0.749 176.862 176.600 -0.812 0.000 1.062 83 K CA 0.294 56.268 56.287 -0.522 0.000 0.918 83 K CB 0.985 33.336 32.500 -0.249 0.000 1.055 83 K HN 0.782 nan 8.250 nan 0.000 0.477 84 S N 3.150 118.593 115.700 -0.429 0.000 2.537 84 S HA -0.097 4.374 4.470 0.001 0.000 0.240 84 S C 1.431 175.959 174.600 -0.119 0.000 0.981 84 S CA 0.713 58.789 58.200 -0.206 0.000 0.948 84 S CB -0.295 62.866 63.200 -0.065 0.000 0.759 84 S HN 0.554 nan 8.310 nan 0.000 0.531 85 L N 1.054 122.189 121.223 -0.148 0.000 2.492 85 L HA 0.109 4.450 4.340 0.001 0.000 0.223 85 L C 1.158 178.003 176.870 -0.042 0.000 1.132 85 L CA 0.244 55.041 54.840 -0.072 0.000 0.850 85 L CB -0.767 41.253 42.059 -0.065 0.000 0.966 85 L HN 0.273 nan 8.230 nan 0.000 0.454 86 T N -0.261 114.261 114.554 -0.054 0.000 2.867 86 T HA 0.441 4.791 4.350 0.001 0.000 0.286 86 T C 0.469 175.242 174.700 0.122 0.000 1.022 86 T CA -0.382 61.752 62.100 0.057 0.000 0.933 86 T CB 1.528 70.482 68.868 0.144 0.000 1.280 86 T HN -0.067 nan 8.240 nan 0.000 0.566 87 L N -1.649 119.649 121.223 0.125 0.000 3.785 87 L HA 0.599 4.940 4.340 0.001 0.000 0.203 87 L C 0.187 177.091 176.870 0.056 0.000 1.234 87 L CA -0.602 54.288 54.840 0.084 0.000 1.539 87 L CB -1.563 40.522 42.059 0.043 0.000 1.841 87 L HN 0.660 nan 8.230 nan 0.000 0.835 88 T N 1.877 116.446 114.554 0.024 0.000 0.659 88 T HA -0.122 4.229 4.350 0.001 0.000 0.761 88 T C -0.432 174.249 174.700 -0.031 0.000 0.991 88 T CA 0.643 62.737 62.100 -0.009 0.000 4.013 88 T CB -1.404 67.451 68.868 -0.021 0.000 2.266 88 T HN 0.616 nan 8.240 nan 0.000 0.391 89 D N 1.543 121.926 120.400 -0.029 0.000 2.383 89 D HA 0.540 5.181 4.640 0.001 0.000 0.248 89 D C 1.338 177.607 176.300 -0.051 0.000 1.170 89 D CA 0.188 54.168 54.000 -0.034 0.000 0.977 89 D CB 0.436 41.221 40.800 -0.024 0.000 1.120 89 D HN 0.704 nan 8.370 nan 0.000 0.481 90 N N -1.011 117.659 118.700 -0.050 0.000 2.961 90 N HA -0.221 4.520 4.740 0.001 0.000 0.223 90 N C -0.597 174.868 175.510 -0.076 0.000 0.866 90 N CA 0.472 53.486 53.050 -0.060 0.000 1.030 90 N CB -1.068 37.378 38.487 -0.067 0.000 1.037 90 N HN 0.299 nan 8.380 nan 0.000 0.608 91 L N 1.871 123.042 121.223 -0.087 0.000 2.462 91 L HA 0.317 4.658 4.340 0.001 0.000 0.272 91 L C -0.177 176.628 176.870 -0.107 0.000 1.166 91 L CA 0.324 55.093 54.840 -0.119 0.000 0.880 91 L CB 0.314 42.271 42.059 -0.171 0.000 1.142 91 L HN 0.169 nan 8.230 nan 0.000 0.473 92 L N 5.268 126.432 121.223 -0.097 0.000 2.264 92 L HA 0.540 4.881 4.340 0.001 0.000 0.289 92 L C 0.299 177.123 176.870 -0.077 0.000 1.044 92 L CA -0.460 54.339 54.840 -0.069 0.000 0.807 92 L CB 1.047 43.077 42.059 -0.049 0.000 1.192 92 L HN 0.723 nan 8.230 nan 0.000 0.425 93 T N 0.334 114.855 114.554 -0.055 0.000 2.906 93 T HA 0.926 5.277 4.350 0.001 0.000 0.295 93 T C -0.623 174.084 174.700 0.013 0.000 1.075 93 T CA -0.742 61.340 62.100 -0.030 0.000 1.005 93 T CB 2.547 71.398 68.868 -0.029 0.000 1.136 93 T HN 0.729 nan 8.240 nan 0.000 0.498 94 A N 0.665 123.508 122.820 0.038 0.000 2.606 94 A HA 0.802 5.123 4.320 0.001 0.000 0.293 94 A C -0.527 177.096 177.584 0.066 0.000 1.082 94 A CA -0.831 51.233 52.037 0.046 0.000 0.685 94 A CB 1.637 20.660 19.000 0.038 0.000 1.284 94 A HN 1.019 nan 8.150 nan 0.000 0.408 95 S N 0.263 116.002 115.700 0.065 0.000 2.429 95 S HA 0.626 5.097 4.470 0.001 0.000 0.302 95 S C -0.936 173.717 174.600 0.088 0.000 1.115 95 S CA -0.348 57.897 58.200 0.075 0.000 1.095 95 S CB 0.411 63.651 63.200 0.067 0.000 0.987 95 S HN 0.972 nan 8.310 nan 0.000 0.474 96 V N 5.961 125.932 119.914 0.094 0.000 2.540 96 V HA 0.382 4.503 4.120 0.001 0.000 0.302 96 V C -1.042 175.135 176.094 0.139 0.000 1.035 96 V CA -0.841 61.527 62.300 0.113 0.000 0.873 96 V CB 1.499 33.371 31.823 0.081 0.000 0.992 96 V HN 0.884 nan 8.190 nan 0.000 0.428 97 Y N 3.646 123.976 120.300 0.050 0.000 2.404 97 Y HA 0.422 4.974 4.550 0.002 0.000 0.344 97 Y C 0.844 176.779 175.900 0.057 0.000 0.970 97 Y CA -0.032 58.092 58.100 0.041 0.000 1.180 97 Y CB 1.382 39.865 38.460 0.037 0.000 1.138 97 Y HN 0.687 nan 8.280 nan 0.000 0.510 98 S N 6.311 121.830 115.700 -0.303 0.000 2.515 98 S HA -0.046 4.424 4.470 0.001 0.000 0.285 98 S C 1.072 175.563 174.600 -0.181 0.000 1.265 98 S CA -0.252 57.834 58.200 -0.190 0.000 1.079 98 S CB -0.163 62.909 63.200 -0.214 0.000 0.877 98 S HN 0.790 nan 8.310 nan 0.000 0.493 99 F N 4.642 124.537 119.950 -0.092 0.000 2.134 99 F HA -0.084 4.444 4.527 0.001 0.000 0.299 99 F C 2.486 178.235 175.800 -0.085 0.000 1.097 99 F CA 2.242 60.221 58.000 -0.034 0.000 1.264 99 F CB -0.531 38.452 39.000 -0.028 0.000 1.001 99 F HN 0.766 nan 8.300 nan 0.000 0.479 100 T N -2.963 111.592 114.554 0.003 0.000 3.009 100 T HA 0.010 4.360 4.350 0.001 0.000 0.258 100 T C 1.796 176.405 174.700 -0.152 0.000 1.063 100 T CA 0.686 62.735 62.100 -0.085 0.000 1.139 100 T CB -0.233 68.606 68.868 -0.048 0.000 0.890 100 T HN 0.205 nan 8.240 nan 0.000 0.471 101 K N 0.746 121.041 120.400 -0.175 0.000 2.323 101 K HA 0.159 4.480 4.320 0.001 0.000 0.197 101 K C 0.272 176.720 176.600 -0.253 0.000 1.043 101 K CA 0.017 56.192 56.287 -0.186 0.000 0.997 101 K CB 0.082 32.481 32.500 -0.168 0.000 0.807 101 K HN 0.326 nan 8.250 nan 0.000 0.497 102 Q N 1.189 120.754 119.800 -0.391 0.000 2.452 102 Q HA -0.162 4.179 4.340 0.001 0.000 0.318 102 Q C -0.917 174.760 176.000 -0.538 0.000 1.386 102 Q CA 0.894 56.388 55.803 -0.514 0.000 0.872 102 Q CB -1.854 26.787 28.738 -0.162 0.000 1.151 102 Q HN 0.472 nan 8.270 nan 0.000 0.417 103 T N -3.672 110.432 114.554 -0.750 0.000 2.894 103 T HA 0.586 4.937 4.350 0.001 0.000 0.309 103 T C -0.810 173.660 174.700 -0.384 0.000 1.208 103 T CA -1.147 60.727 62.100 -0.377 0.000 1.016 103 T CB 2.423 71.181 68.868 -0.184 0.000 1.192 103 T HN 0.186 nan 8.240 nan 0.000 0.491 104 E N 1.078 121.252 120.200 -0.043 0.000 2.266 104 E HA 0.638 4.989 4.350 0.001 0.000 0.277 104 E C -0.458 176.152 176.600 0.018 0.000 1.018 104 E CA -0.174 56.274 56.400 0.080 0.000 0.840 104 E CB 0.968 30.782 29.700 0.192 0.000 1.082 104 E HN 0.944 nan 8.360 nan 0.000 0.395 105 S N 3.222 118.938 115.700 0.027 0.000 2.596 105 S HA 0.451 4.922 4.470 0.001 0.000 0.270 105 S C -1.195 173.432 174.600 0.046 0.000 1.155 105 S CA -1.184 57.027 58.200 0.018 0.000 0.827 105 S CB 1.401 64.600 63.200 -0.002 0.000 1.130 105 S HN 0.379 nan 8.310 nan 0.000 0.467 106 Q N 1.496 121.327 119.800 0.051 0.000 2.256 106 Q HA 0.582 4.923 4.340 0.001 0.000 0.257 106 Q C -0.115 175.960 176.000 0.126 0.000 0.936 106 Q CA -0.455 55.408 55.803 0.101 0.000 0.903 106 Q CB 1.599 30.419 28.738 0.136 0.000 1.263 106 Q HN 0.862 nan 8.270 nan 0.000 0.440 107 I N -1.702 118.936 120.570 0.113 0.000 2.797 107 I HA 0.964 5.135 4.170 0.001 0.000 0.307 107 I C -0.786 175.371 176.117 0.066 0.000 1.033 107 I CA -1.135 60.222 61.300 0.096 0.000 1.071 107 I CB 2.290 40.329 38.000 0.066 0.000 1.255 107 I HN 0.518 nan 8.210 nan 0.000 0.445 108 A N 3.790 126.628 122.820 0.029 0.000 2.606 108 A HA 0.838 5.159 4.320 0.001 0.000 0.293 108 A C -1.504 176.044 177.584 -0.059 0.000 1.082 108 A CA -0.604 51.396 52.037 -0.062 0.000 0.685 108 A CB 1.997 20.864 19.000 -0.221 0.000 1.284 108 A HN 0.592 nan 8.150 nan 0.000 0.408 109 V N 0.967 120.837 119.914 -0.074 0.000 2.686 109 V HA 0.438 4.558 4.120 0.001 0.000 0.306 109 V C 0.179 176.240 176.094 -0.055 0.000 1.065 109 V CA -0.658 61.610 62.300 -0.053 0.000 0.894 109 V CB 2.165 33.967 31.823 -0.036 0.000 1.004 109 V HN 0.944 nan 8.190 nan 0.000 0.424 110 S N 3.015 118.702 115.700 -0.022 0.000 2.525 110 S HA 0.147 4.618 4.470 0.001 0.000 0.285 110 S C 1.463 175.982 174.600 -0.136 0.000 1.283 110 S CA 0.310 58.448 58.200 -0.103 0.000 1.072 110 S CB 1.258 64.351 63.200 -0.178 0.000 0.867 110 S HN 1.108 nan 8.310 nan 0.000 0.492 111 G N 2.072 110.793 108.800 -0.130 0.000 2.501 111 G HA2 -0.190 3.771 3.960 0.001 0.000 0.220 111 G HA3 -0.190 3.771 3.960 0.001 0.000 0.220 111 G C 1.338 176.156 174.900 -0.137 0.000 1.114 111 G CA 1.110 46.147 45.100 -0.106 0.000 0.757 111 G HN 0.682 nan 8.290 nan 0.000 0.559 112 T N -0.254 114.152 114.554 -0.247 0.000 2.995 112 T HA -0.071 4.280 4.350 0.001 0.000 0.269 112 T C 1.830 176.371 174.700 -0.265 0.000 1.091 112 T CA 0.855 62.787 62.100 -0.280 0.000 1.128 112 T CB -0.305 68.343 68.868 -0.367 0.000 0.891 112 T HN 0.459 nan 8.240 nan 0.000 0.492 113 H N -0.025 119.011 119.070 -0.057 0.000 2.539 113 H HA 0.401 4.958 4.556 0.001 0.000 0.267 113 H C 0.173 175.471 175.328 -0.050 0.000 0.982 113 H CA 0.262 56.274 56.048 -0.059 0.000 1.146 113 H CB 0.172 29.884 29.762 -0.083 0.000 1.382 113 H HN 0.337 nan 8.280 nan 0.000 0.577 114 L N 0.850 122.092 121.223 0.032 0.000 2.431 114 L HA 0.320 4.661 4.340 0.001 0.000 0.266 114 L C -0.222 176.646 176.870 -0.003 0.000 0.978 114 L CA -0.699 54.149 54.840 0.013 0.000 0.822 114 L CB 2.374 44.434 42.059 0.002 0.000 1.310 114 L HN -0.003 nan 8.230 nan 0.000 0.409 115 S N -1.166 114.536 115.700 0.004 0.000 2.599 115 S HA 0.292 4.763 4.470 0.001 0.000 0.294 115 S C 0.324 174.930 174.600 0.011 0.000 1.094 115 S CA -0.707 57.494 58.200 0.003 0.000 0.931 115 S CB 1.806 65.009 63.200 0.004 0.000 1.093 115 S HN 0.761 nan 8.310 nan 0.000 0.488 116 D N 0.051 120.458 120.400 0.010 0.000 2.384 116 D HA -0.167 4.474 4.640 0.001 0.000 0.222 116 D C 1.190 177.506 176.300 0.026 0.000 0.976 116 D CA 0.827 54.839 54.000 0.019 0.000 0.915 116 D CB -0.057 40.752 40.800 0.014 0.000 0.896 116 D HN 0.491 nan 8.370 nan 0.000 0.523 117 Q N 0.701 120.515 119.800 0.023 0.000 2.331 117 Q HA 0.012 4.353 4.340 0.001 0.000 0.203 117 Q C 0.049 176.075 176.000 0.044 0.000 0.944 117 Q CA 0.358 56.177 55.803 0.026 0.000 0.892 117 Q CB 0.049 28.798 28.738 0.018 0.000 0.983 117 Q HN 0.254 nan 8.270 nan 0.000 0.482 118 D N -0.035 120.393 120.400 0.046 0.000 2.399 118 D HA -0.016 4.625 4.640 0.001 0.000 0.241 118 D C -0.555 175.815 176.300 0.116 0.000 1.133 118 D CA 0.404 54.441 54.000 0.061 0.000 0.890 118 D CB 0.548 41.366 40.800 0.030 0.000 1.201 118 D HN 0.165 nan 8.370 nan 0.000 0.432 119 H N 1.119 120.187 119.070 -0.004 0.000 2.792 119 H HA 0.369 4.926 4.556 0.002 0.000 0.298 119 H C -1.238 174.075 175.328 -0.025 0.000 1.042 119 H CA -0.553 55.494 56.048 -0.001 0.000 1.300 119 H CB 0.269 30.038 29.762 0.012 0.000 1.431 119 H HN -0.063 nan 8.280 nan 0.000 0.496 120 V N 5.685 125.455 119.914 -0.240 0.000 2.539 120 V HA 0.191 4.312 4.120 0.001 0.000 0.292 120 V C -0.289 175.590 176.094 -0.358 0.000 1.045 120 V CA -0.911 61.242 62.300 -0.245 0.000 0.945 120 V CB 1.422 33.149 31.823 -0.160 0.000 0.993 120 V HN 0.596 nan 8.190 nan 0.000 0.464 121 L N 6.233 127.243 121.223 -0.355 0.000 2.280 121 L HA 0.592 4.933 4.340 0.001 0.000 0.287 121 L C -0.438 176.188 176.870 -0.407 0.000 1.023 121 L CA 0.184 54.715 54.840 -0.516 0.000 0.819 121 L CB 0.774 42.457 42.059 -0.626 0.000 1.212 121 L HN 0.511 nan 8.230 nan 0.000 0.420 122 I N 5.833 126.168 120.570 -0.390 0.000 2.396 122 I HA 0.376 4.547 4.170 0.001 0.000 0.292 122 I C -0.355 175.550 176.117 -0.354 0.000 0.999 122 I CA -0.324 60.796 61.300 -0.301 0.000 1.310 122 I CB 1.129 38.974 38.000 -0.257 0.000 1.404 122 I HN 0.435 nan 8.210 nan 0.000 0.496 123 I N 4.758 125.156 120.570 -0.285 0.000 2.582 123 I HA 0.471 4.642 4.170 0.001 0.000 0.292 123 I C -0.881 175.142 176.117 -0.157 0.000 1.066 123 I CA -0.365 60.748 61.300 -0.312 0.000 1.053 123 I CB 1.827 39.630 38.000 -0.328 0.000 1.241 123 I HN 0.505 nan 8.210 nan 0.000 0.421 124 D N 2.361 122.695 120.400 -0.111 0.000 2.599 124 D HA 0.229 4.870 4.640 0.001 0.000 0.252 124 D C 0.303 176.620 176.300 0.028 0.000 1.232 124 D CA -0.246 53.739 54.000 -0.025 0.000 0.819 124 D CB 2.157 42.943 40.800 -0.024 0.000 1.401 124 D HN 0.567 nan 8.370 nan 0.000 0.429 125 D N 0.123 120.561 120.400 0.063 0.000 2.120 125 D HA -0.025 4.615 4.640 0.001 0.000 0.202 125 D C 0.347 176.627 176.300 -0.034 0.000 0.972 125 D CA 0.928 54.961 54.000 0.056 0.000 0.837 125 D CB 0.045 40.920 40.800 0.125 0.000 0.989 125 D HN 0.221 nan 8.370 nan 0.000 0.469 126 F N -0.617 119.328 119.950 -0.009 0.000 2.593 126 F HA 0.494 5.022 4.527 0.001 0.000 0.320 126 F C -0.658 175.093 175.800 -0.082 0.000 1.060 126 F CA -1.334 56.641 58.000 -0.042 0.000 0.940 126 F CB 2.289 41.248 39.000 -0.068 0.000 1.268 126 F HN -0.192 nan 8.300 nan 0.000 0.475 127 L N 2.266 123.551 121.223 0.102 0.000 2.372 127 L HA 0.803 5.144 4.340 0.001 0.000 0.274 127 L C -0.670 176.117 176.870 -0.138 0.000 0.988 127 L CA -0.045 54.776 54.840 -0.032 0.000 0.833 127 L CB 0.879 42.910 42.059 -0.047 0.000 1.236 127 L HN 0.708 nan 8.230 nan 0.000 0.410 128 A N 3.859 126.519 122.820 -0.267 0.000 1.962 128 A HA 0.383 4.704 4.320 0.001 0.000 0.202 128 A C 0.953 178.333 177.584 -0.340 0.000 2.303 128 A CA 0.172 51.885 52.037 -0.540 0.000 1.341 128 A CB 0.068 18.302 19.000 -1.275 0.000 1.044 128 A HN 0.644 nan 8.150 nan 0.000 0.583 129 N N -0.346 118.228 118.700 -0.210 0.000 2.353 129 N HA 0.235 4.976 4.740 0.001 0.000 0.185 129 N C 0.956 176.491 175.510 0.041 0.000 1.098 129 N CA 1.168 54.220 53.050 0.005 0.000 0.872 129 N CB 0.908 39.505 38.487 0.182 0.000 0.970 129 N HN 0.937 nan 8.380 nan 0.000 0.467 130 G N 0.804 109.590 108.800 -0.025 0.000 2.157 130 G HA2 -0.350 3.610 3.960 0.001 0.000 0.248 130 G HA3 -0.350 3.610 3.960 0.001 0.000 0.248 130 G C 0.971 175.871 174.900 -0.001 0.000 0.979 130 G CA 0.729 45.773 45.100 -0.095 0.000 0.650 130 G HN 0.353 nan 8.290 nan 0.000 0.529 131 Q N 0.723 120.600 119.800 0.128 0.000 2.002 131 Q HA 0.177 4.518 4.340 0.001 0.000 0.204 131 Q C 2.936 179.006 176.000 0.117 0.000 0.988 131 Q CA 3.447 59.362 55.803 0.188 0.000 0.843 131 Q CB -0.736 28.131 28.738 0.214 0.000 0.908 131 Q HN 1.152 nan 8.270 nan 0.000 0.420 132 A N 0.141 122.997 122.820 0.060 0.000 1.902 132 A HA -0.077 4.243 4.320 0.001 0.000 0.217 132 A C 2.288 179.857 177.584 -0.024 0.000 1.181 132 A CA 2.030 54.083 52.037 0.027 0.000 0.623 132 A CB -1.268 17.742 19.000 0.018 0.000 0.818 132 A HN 0.527 nan 8.150 nan 0.000 0.443 133 A N -0.978 121.787 122.820 -0.092 0.000 1.883 133 A HA -0.237 4.084 4.320 0.001 0.000 0.217 133 A C 2.054 179.524 177.584 -0.189 0.000 1.186 133 A CA 1.751 53.676 52.037 -0.187 0.000 0.624 133 A CB -1.008 17.826 19.000 -0.277 0.000 0.822 133 A HN 0.650 nan 8.150 nan 0.000 0.444 134 H N -0.628 118.407 119.070 -0.058 0.000 2.422 134 H HA -0.109 4.448 4.556 0.001 0.000 0.298 134 H C 2.428 177.732 175.328 -0.041 0.000 1.098 134 H CA 1.272 57.291 56.048 -0.049 0.000 1.315 134 H CB -0.727 29.035 29.762 -0.001 0.000 1.382 134 H HN 0.515 nan 8.280 nan 0.000 0.523 135 G N 0.555 109.411 108.800 0.093 0.000 2.402 135 G HA2 -0.148 3.812 3.960 0.001 0.000 0.216 135 G HA3 -0.148 3.812 3.960 0.001 0.000 0.216 135 G C 1.955 176.859 174.900 0.007 0.000 1.162 135 G CA 0.392 45.523 45.100 0.053 0.000 0.777 135 G HN 0.274 nan 8.290 nan 0.000 0.539 136 L N 0.223 121.428 121.223 -0.030 0.000 2.056 136 L HA -0.048 4.292 4.340 0.001 0.000 0.207 136 L C 2.975 179.792 176.870 -0.088 0.000 1.078 136 L CA 0.309 55.112 54.840 -0.061 0.000 0.749 136 L CB -0.484 41.522 42.059 -0.089 0.000 0.901 136 L HN 0.070 nan 8.230 nan 0.000 0.433 137 V N -0.791 119.047 119.914 -0.128 0.000 2.343 137 V HA -0.315 3.806 4.120 0.001 0.000 0.247 137 V C 2.742 178.806 176.094 -0.050 0.000 1.051 137 V CA 2.093 64.294 62.300 -0.165 0.000 1.036 137 V CB -0.360 31.282 31.823 -0.301 0.000 0.654 137 V HN 0.485 nan 8.190 nan 0.000 0.451 138 S N -0.471 115.225 115.700 -0.006 0.000 2.356 138 S HA -0.167 4.304 4.470 0.001 0.000 0.223 138 S C 1.953 176.555 174.600 0.004 0.000 1.032 138 S CA 1.778 59.989 58.200 0.019 0.000 1.005 138 S CB -0.364 62.854 63.200 0.030 0.000 0.867 138 S HN 0.504 nan 8.310 nan 0.000 0.449 139 I N 0.969 121.534 120.570 -0.009 0.000 2.226 139 I HA -0.137 4.033 4.170 0.001 0.000 0.245 139 I C 2.306 178.411 176.117 -0.020 0.000 1.100 139 I CA 1.029 62.319 61.300 -0.016 0.000 1.374 139 I CB -0.338 37.648 38.000 -0.022 0.000 1.057 139 I HN 0.219 nan 8.210 nan 0.000 0.413 140 V N 0.908 120.804 119.914 -0.030 0.000 2.295 140 V HA -0.280 3.841 4.120 0.001 0.000 0.246 140 V C 2.376 178.468 176.094 -0.003 0.000 1.049 140 V CA 1.795 64.079 62.300 -0.028 0.000 1.024 140 V CB -0.635 31.156 31.823 -0.054 0.000 0.648 140 V HN 0.391 nan 8.190 nan 0.000 0.447 141 K N -0.397 120.010 120.400 0.011 0.000 2.148 141 K HA -0.193 4.128 4.320 0.001 0.000 0.204 141 K C 2.203 178.815 176.600 0.020 0.000 1.050 141 K CA 1.272 57.578 56.287 0.032 0.000 0.942 141 K CB -0.206 32.328 32.500 0.057 0.000 0.724 141 K HN 0.538 nan 8.250 nan 0.000 0.446 142 Q N 0.150 119.956 119.800 0.010 0.000 2.170 142 Q HA -0.110 4.230 4.340 0.001 0.000 0.203 142 Q C 1.916 177.915 176.000 -0.002 0.000 0.976 142 Q CA 1.397 57.202 55.803 0.003 0.000 0.858 142 Q CB -0.078 28.657 28.738 -0.005 0.000 0.907 142 Q HN 0.327 nan 8.270 nan 0.000 0.433 143 A N -0.338 122.480 122.820 -0.004 0.000 2.169 143 A HA 0.236 4.557 4.320 0.001 0.000 0.212 143 A C 1.555 179.142 177.584 0.003 0.000 1.153 143 A CA 0.861 52.894 52.037 -0.006 0.000 0.756 143 A CB -0.231 18.764 19.000 -0.009 0.000 0.813 143 A HN 0.466 nan 8.150 nan 0.000 0.471 144 G N -2.025 106.782 108.800 0.012 0.000 2.143 144 G HA2 0.073 4.034 3.960 0.001 0.000 0.249 144 G HA3 0.073 4.034 3.960 0.001 0.000 0.249 144 G C 0.445 175.363 174.900 0.030 0.000 0.981 144 G CA 0.447 45.559 45.100 0.020 0.000 0.665 144 G HN 1.526 nan 8.290 nan 0.000 0.528 145 A N -0.055 122.783 122.820 0.029 0.000 2.287 145 A HA 0.846 5.166 4.320 0.001 0.000 0.273 145 A C 0.945 178.568 177.584 0.065 0.000 1.091 145 A CA 0.826 52.889 52.037 0.043 0.000 0.817 145 A CB 0.603 19.618 19.000 0.024 0.000 1.069 145 A HN 1.888 nan 8.150 nan 0.000 0.492 146 S N -0.334 115.432 115.700 0.110 0.000 2.687 146 S HA 0.745 5.216 4.470 0.001 0.000 0.283 146 S C -0.402 174.241 174.600 0.072 0.000 1.170 146 S CA -0.507 57.788 58.200 0.159 0.000 1.008 146 S CB 0.709 64.084 63.200 0.291 0.000 1.026 146 S HN 0.496 nan 8.310 nan 0.000 0.541 147 I N 1.170 121.777 120.570 0.062 0.000 2.436 147 I HA 0.458 4.629 4.170 0.001 0.000 0.289 147 I C 0.855 176.917 176.117 -0.092 0.000 1.010 147 I CA -0.954 60.308 61.300 -0.063 0.000 1.098 147 I CB 1.950 39.993 38.000 0.070 0.000 1.266 147 I HN 0.882 nan 8.210 nan 0.000 0.434 148 A N 4.508 127.121 122.820 -0.344 0.000 1.903 148 A HA 0.644 4.965 4.320 0.001 0.000 0.213 148 A C 1.007 178.667 177.584 0.127 0.000 1.185 148 A CA 1.036 52.996 52.037 -0.128 0.000 0.628 148 A CB -0.046 18.818 19.000 -0.227 0.000 0.830 148 A HN 0.917 nan 8.150 nan 0.000 0.446 149 G N -1.960 106.834 108.800 -0.010 0.000 2.317 149 G HA2 0.430 4.391 3.960 0.001 0.000 0.293 149 G HA3 0.430 4.391 3.960 0.001 0.000 0.293 149 G C -1.707 173.120 174.900 -0.120 0.000 1.287 149 G CA -0.572 44.593 45.100 0.107 0.000 0.850 149 G HN 0.299 nan 8.290 nan 0.000 0.515 150 I N 1.037 121.591 120.570 -0.027 0.000 2.418 150 I HA 0.554 4.725 4.170 0.001 0.000 0.287 150 I C 0.618 176.675 176.117 -0.100 0.000 1.008 150 I CA -0.695 60.517 61.300 -0.147 0.000 1.104 150 I CB 2.166 40.087 38.000 -0.131 0.000 1.264 150 I HN 0.699 nan 8.210 nan 0.000 0.438 151 G N 7.411 116.012 108.800 -0.331 0.000 2.322 151 G HA2 0.662 4.623 3.960 0.001 0.000 0.309 151 G HA3 0.662 4.623 3.960 0.001 0.000 0.309 151 G C -0.609 174.117 174.900 -0.291 0.000 1.121 151 G CA -0.249 44.574 45.100 -0.462 0.000 0.886 151 G HN 0.330 nan 8.290 nan 0.000 0.447 152 I N 3.050 123.696 120.570 0.126 0.000 2.509 152 I HA 0.176 4.347 4.170 0.001 0.000 0.293 152 I C 1.080 177.389 176.117 0.320 0.000 1.020 152 I CA -0.628 60.768 61.300 0.159 0.000 1.088 152 I CB 1.846 39.882 38.000 0.058 0.000 1.267 152 I HN 0.257 nan 8.210 nan 0.000 0.430 153 V N 6.292 126.325 119.914 0.198 0.000 2.302 153 V HA 0.031 4.152 4.120 0.001 0.000 0.243 153 V C 0.841 176.879 176.094 -0.094 0.000 1.036 153 V CA 1.427 63.763 62.300 0.059 0.000 1.020 153 V CB 0.054 31.876 31.823 -0.001 0.000 0.657 153 V HN 0.505 nan 8.190 nan 0.000 0.453 154 I N 0.582 120.979 120.570 -0.288 0.000 2.439 154 I HA 0.384 4.555 4.170 0.001 0.000 0.285 154 I C -0.405 175.582 176.117 -0.217 0.000 1.021 154 I CA -0.173 60.914 61.300 -0.354 0.000 1.091 154 I CB 1.946 39.449 38.000 -0.829 0.000 1.242 154 I HN 0.225 nan 8.210 nan 0.000 0.439 155 E N 6.834 127.006 120.200 -0.046 0.000 2.183 155 E HA 0.361 4.712 4.350 0.001 0.000 0.271 155 E C -0.986 175.610 176.600 -0.006 0.000 0.919 155 E CA -0.835 55.558 56.400 -0.012 0.000 0.781 155 E CB 1.470 31.173 29.700 0.004 0.000 1.140 155 E HN 0.434 nan 8.360 nan 0.000 0.402 156 K N 2.942 123.281 120.400 -0.103 0.000 2.296 156 K HA 0.191 4.512 4.320 0.001 0.000 0.257 156 K C 0.467 176.865 176.600 -0.338 0.000 1.088 156 K CA -0.175 55.940 56.287 -0.286 0.000 0.980 156 K CB 0.883 33.015 32.500 -0.614 0.000 1.430 156 K HN 0.417 nan 8.250 nan 0.000 0.441 157 S N 1.549 117.200 115.700 -0.081 0.000 2.465 157 S HA -0.157 4.314 4.470 0.001 0.000 0.241 157 S C 1.287 175.904 174.600 0.028 0.000 1.000 157 S CA 1.067 59.266 58.200 -0.002 0.000 0.964 157 S CB -0.267 62.986 63.200 0.089 0.000 0.763 157 S HN 0.678 nan 8.310 nan 0.000 0.512 158 F N 1.038 121.000 119.950 0.019 0.000 2.780 158 F HA 0.360 4.888 4.527 0.001 0.000 0.299 158 F C 0.607 176.422 175.800 0.025 0.000 1.146 158 F CA -0.605 57.408 58.000 0.022 0.000 1.428 158 F CB -0.502 38.510 39.000 0.021 0.000 1.115 158 F HN 0.054 nan 8.300 nan 0.000 0.583 159 Q N 2.171 121.727 119.800 -0.407 0.000 2.205 159 Q HA 0.233 4.573 4.340 0.001 0.000 0.249 159 Q C -1.547 174.386 176.000 -0.112 0.000 0.948 159 Q CA -2.213 53.436 55.803 -0.256 0.000 0.895 159 Q CB 1.238 29.699 28.738 -0.462 0.000 1.249 159 Q HN -0.090 nan 8.270 nan 0.000 0.458 160 P HA -0.174 nan 4.420 nan 0.000 0.226 160 P C 0.927 178.231 177.300 0.006 0.000 1.146 160 P CA 1.217 64.323 63.100 0.010 0.000 0.773 160 P CB 0.132 31.860 31.700 0.047 0.000 0.772 161 G N 1.271 110.048 108.800 -0.038 0.000 2.514 161 G HA2 -0.305 3.656 3.960 0.001 0.000 0.217 161 G HA3 -0.305 3.656 3.960 0.001 0.000 0.217 161 G C 1.892 176.773 174.900 -0.032 0.000 1.198 161 G CA 0.823 45.898 45.100 -0.043 0.000 0.780 161 G HN 0.252 nan 8.290 nan 0.000 0.565 162 R N 0.281 120.760 120.500 -0.034 0.000 2.083 162 R HA -0.110 4.231 4.340 0.001 0.000 0.237 162 R C 2.184 178.498 176.300 0.024 0.000 1.137 162 R CA 1.872 57.968 56.100 -0.006 0.000 0.951 162 R CB -0.417 29.883 30.300 -0.001 0.000 0.851 162 R HN 0.237 nan 8.270 nan 0.000 0.434 163 D N 0.215 120.632 120.400 0.029 0.000 2.123 163 D HA -0.184 4.456 4.640 0.001 0.000 0.196 163 D C 1.715 178.052 176.300 0.063 0.000 0.992 163 D CA 1.238 55.265 54.000 0.044 0.000 0.833 163 D CB -0.160 40.666 40.800 0.043 0.000 0.954 163 D HN 0.430 nan 8.370 nan 0.000 0.455 164 E N -0.007 120.240 120.200 0.078 0.000 2.072 164 E HA -0.096 4.255 4.350 0.001 0.000 0.191 164 E C 2.286 178.980 176.600 0.157 0.000 0.985 164 E CA 0.469 56.946 56.400 0.128 0.000 0.801 164 E CB -0.001 29.811 29.700 0.188 0.000 0.750 164 E HN 0.196 nan 8.360 nan 0.000 0.452 165 L N -0.032 121.255 121.223 0.107 0.000 2.056 165 L HA -0.160 4.181 4.340 0.001 0.000 0.207 165 L C 2.457 179.434 176.870 0.177 0.000 1.078 165 L CA 0.570 55.497 54.840 0.145 0.000 0.749 165 L CB -0.321 41.754 42.059 0.027 0.000 0.901 165 L HN 0.104 nan 8.230 nan 0.000 0.433 166 V N 0.203 120.180 119.914 0.105 0.000 2.295 166 V HA -0.323 3.798 4.120 0.001 0.000 0.246 166 V C 2.541 178.667 176.094 0.055 0.000 1.049 166 V CA 1.988 64.334 62.300 0.077 0.000 1.024 166 V CB -0.487 31.369 31.823 0.055 0.000 0.648 166 V HN 0.426 nan 8.190 nan 0.000 0.447 167 K N -0.249 120.187 120.400 0.060 0.000 2.211 167 K HA -0.105 4.216 4.320 0.001 0.000 0.204 167 K C 1.722 178.341 176.600 0.031 0.000 1.047 167 K CA 1.242 57.554 56.287 0.043 0.000 0.935 167 K CB -0.150 32.381 32.500 0.052 0.000 0.728 167 K HN 0.426 nan 8.250 nan 0.000 0.452 168 L N -0.313 120.947 121.223 0.062 0.000 2.591 168 L HA 0.141 4.482 4.340 0.001 0.000 0.228 168 L C 0.942 177.685 176.870 -0.211 0.000 1.133 168 L CA 0.403 55.255 54.840 0.019 0.000 0.880 168 L CB 0.120 42.310 42.059 0.218 0.000 1.033 168 L HN 0.509 nan 8.230 nan 0.000 0.450 169 G N -0.792 107.915 108.800 -0.155 0.000 2.136 169 G HA2 -0.314 3.647 3.960 0.001 0.000 0.242 169 G HA3 -0.314 3.647 3.960 0.001 0.000 0.242 169 G C -0.124 174.590 174.900 -0.310 0.000 0.989 169 G CA -0.357 44.605 45.100 -0.230 0.000 0.682 169 G HN 0.340 nan 8.290 nan 0.000 0.522 170 Y N -0.120 120.199 120.300 0.032 0.000 2.342 170 Y HA 0.537 5.088 4.550 0.002 0.000 0.334 170 Y C 1.033 176.954 175.900 0.035 0.000 1.067 170 Y CA -0.978 57.139 58.100 0.028 0.000 1.128 170 Y CB 0.995 39.461 38.460 0.009 0.000 1.200 170 Y HN 0.191 nan 8.280 nan 0.000 0.464 171 R N 2.626 123.265 120.500 0.231 0.000 2.347 171 R HA 0.402 4.743 4.340 0.001 0.000 0.304 171 R C -1.656 174.750 176.300 0.176 0.000 1.072 171 R CA -0.154 56.050 56.100 0.172 0.000 0.980 171 R CB 0.321 30.734 30.300 0.188 0.000 0.986 171 R HN 0.540 nan 8.270 nan 0.000 0.448 172 V N 5.314 125.306 119.914 0.130 0.000 2.378 172 V HA 0.221 4.342 4.120 0.001 0.000 0.288 172 V C -0.608 175.559 176.094 0.122 0.000 1.016 172 V CA -0.649 61.719 62.300 0.113 0.000 0.840 172 V CB 1.625 33.491 31.823 0.072 0.000 0.994 172 V HN 0.772 nan 8.190 nan 0.000 0.431 173 E N 3.102 123.411 120.200 0.183 0.000 2.101 173 E HA 0.415 4.766 4.350 0.001 0.000 0.260 173 E C -0.723 176.030 176.600 0.255 0.000 0.897 173 E CA -0.210 56.315 56.400 0.208 0.000 0.744 173 E CB 1.782 31.666 29.700 0.308 0.000 1.140 173 E HN 0.526 nan 8.360 nan 0.000 0.419 174 S N 3.401 119.198 115.700 0.161 0.000 2.433 174 S HA 0.296 4.767 4.470 0.001 0.000 0.310 174 S C 1.626 176.279 174.600 0.089 0.000 1.097 174 S CA -0.588 57.696 58.200 0.140 0.000 1.103 174 S CB 0.928 64.176 63.200 0.079 0.000 0.992 174 S HN 0.429 nan 8.310 nan 0.000 0.469 175 L N 1.478 122.733 121.223 0.055 0.000 2.141 175 L HA 0.104 4.445 4.340 0.001 0.000 0.209 175 L C 1.090 177.937 176.870 -0.037 0.000 1.094 175 L CA 0.663 55.470 54.840 -0.055 0.000 0.763 175 L CB -0.314 41.630 42.059 -0.193 0.000 0.908 175 L HN 0.636 nan 8.230 nan 0.000 0.437 176 A N 0.467 123.293 122.820 0.010 0.000 2.359 176 A HA 0.671 4.992 4.320 0.001 0.000 0.303 176 A C -0.617 177.054 177.584 0.145 0.000 1.066 176 A CA -0.537 51.549 52.037 0.081 0.000 0.730 176 A CB 0.986 20.065 19.000 0.131 0.000 1.211 176 A HN 0.132 nan 8.150 nan 0.000 0.439 177 R N 2.242 122.872 120.500 0.217 0.000 2.393 177 R HA 0.551 4.892 4.340 0.001 0.000 0.315 177 R C -1.226 175.237 176.300 0.272 0.000 0.952 177 R CA -0.373 55.841 56.100 0.190 0.000 0.842 177 R CB 1.781 32.160 30.300 0.133 0.000 1.163 177 R HN 0.670 nan 8.270 nan 0.000 0.450 178 I N 2.744 123.423 120.570 0.182 0.000 2.336 178 I HA 0.071 4.242 4.170 0.001 0.000 0.292 178 I C 1.081 177.341 176.117 0.239 0.000 0.991 178 I CA -0.314 61.060 61.300 0.123 0.000 1.227 178 I CB 1.921 39.979 38.000 0.097 0.000 1.366 178 I HN 0.550 nan 8.210 nan 0.000 0.466 179 Q N 3.878 123.779 119.800 0.168 0.000 2.250 179 Q HA 0.104 4.445 4.340 0.001 0.000 0.200 179 Q C 0.256 176.307 176.000 0.086 0.000 0.941 179 Q CA 0.686 56.599 55.803 0.183 0.000 0.872 179 Q CB 0.507 29.301 28.738 0.094 0.000 0.965 179 Q HN 0.673 nan 8.270 nan 0.000 0.480 180 S N -1.773 113.876 115.700 -0.084 0.000 2.543 180 S HA 0.412 4.883 4.470 0.001 0.000 0.274 180 S C -0.856 173.569 174.600 -0.292 0.000 1.149 180 S CA -0.723 57.215 58.200 -0.437 0.000 0.866 180 S CB 0.298 63.308 63.200 -0.316 0.000 1.111 180 S HN 0.227 nan 8.310 nan 0.000 0.457 181 L N 2.118 123.116 121.223 -0.374 0.000 2.906 181 L HA 0.382 4.722 4.340 0.001 0.000 0.255 181 L C 0.609 177.400 176.870 -0.131 0.000 1.166 181 L CA -0.108 54.648 54.840 -0.140 0.000 0.977 181 L CB 0.240 42.306 42.059 0.013 0.000 1.313 181 L HN 0.657 nan 8.230 nan 0.000 0.549 182 E N 1.239 121.326 120.200 -0.188 0.000 2.422 182 E HA -0.039 4.312 4.350 0.001 0.000 0.260 182 E C 0.061 176.615 176.600 -0.077 0.000 1.108 182 E CA 0.080 56.405 56.400 -0.124 0.000 0.943 182 E CB 0.255 29.872 29.700 -0.138 0.000 0.961 182 E HN 0.159 nan 8.360 nan 0.000 0.443 183 E N 0.066 120.234 120.200 -0.052 0.000 2.971 183 E HA -0.274 4.077 4.350 0.001 0.000 0.278 183 E C 0.477 177.062 176.600 -0.025 0.000 1.009 183 E CA 0.214 56.593 56.400 -0.034 0.000 0.862 183 E CB -1.924 27.756 29.700 -0.033 0.000 1.436 183 E HN 0.992 nan 8.360 nan 0.000 0.434 184 G N 0.885 109.670 108.800 -0.025 0.000 2.249 184 G HA2 -0.374 3.587 3.960 0.001 0.000 0.273 184 G HA3 -0.374 3.587 3.960 0.001 0.000 0.273 184 G C -0.048 174.845 174.900 -0.011 0.000 1.036 184 G CA 1.231 46.324 45.100 -0.012 0.000 0.824 184 G HN 0.355 nan 8.290 nan 0.000 0.504 185 K N -0.692 119.691 120.400 -0.029 0.000 2.502 185 K HA 0.610 4.931 4.320 0.001 0.000 0.257 185 K C -0.366 176.192 176.600 -0.071 0.000 0.938 185 K CA -0.906 55.362 56.287 -0.032 0.000 0.819 185 K CB 2.156 34.640 32.500 -0.026 0.000 1.333 185 K HN 0.047 nan 8.250 nan 0.000 0.434 186 V N 2.606 122.461 119.914 -0.097 0.000 2.406 186 V HA 0.257 4.378 4.120 0.001 0.000 0.272 186 V C -0.495 175.414 176.094 -0.309 0.000 1.043 186 V CA -0.310 61.851 62.300 -0.232 0.000 0.915 186 V CB 1.270 32.900 31.823 -0.322 0.000 0.988 186 V HN 0.701 nan 8.190 nan 0.000 0.466 187 S N 5.524 121.045 115.700 -0.298 0.000 2.566 187 S HA 0.633 5.104 4.470 0.001 0.000 0.324 187 S C -0.482 174.000 174.600 -0.198 0.000 1.081 187 S CA -0.408 57.684 58.200 -0.180 0.000 1.105 187 S CB 0.500 63.652 63.200 -0.079 0.000 0.981 187 S HN 0.431 nan 8.310 nan 0.000 0.464 188 F N 1.297 121.278 119.950 0.052 0.000 2.403 188 F HA 0.297 4.825 4.527 0.001 0.000 0.320 188 F C 0.873 176.704 175.800 0.051 0.000 1.176 188 F CA -0.779 57.255 58.000 0.057 0.000 1.206 188 F CB 0.385 39.409 39.000 0.039 0.000 1.235 188 F HN 0.148 nan 8.300 nan 0.000 0.565 189 V N 1.762 121.829 119.914 0.256 0.000 2.655 189 V HA 0.291 4.412 4.120 0.001 0.000 0.300 189 V C 0.554 176.727 176.094 0.132 0.000 1.044 189 V CA -0.171 62.223 62.300 0.157 0.000 1.095 189 V CB 0.414 32.315 31.823 0.131 0.000 0.952 189 V HN 0.838 nan 8.190 nan 0.000 0.485 190 Q N 0.000 119.856 119.800 0.093 0.000 2.315 190 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 190 Q CA 0.000 55.843 55.803 0.067 0.000 1.022 190 Q CB 0.000 28.771 28.738 0.055 0.000 1.108 190 Q HN 0.000 nan 8.270 nan 0.000 0.481