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 2p0v_1_B DATA FIRST_RESID 39 DATA SEQUENCE YQTNRPEASK RLFVSQEVER QIDHIKQLLT NAKLAWXFEN CFPNTLDTTV DATA SEQUENCE HFDGKEDTFV YTGDIHAXWL RDSGAQVWPY VQLANKDPEL KKXLAGVINR DATA SEQUENCE QFKCINIDPY ANAFNXNSEG GEWXSDLTDX KPELHERKWE IDSLCYPIRL DATA SEQUENCE AYHYWKTTGD ASVFSDEWLQ AIANVLKTFK EQQRKDDAKG PYRFQRKTER DATA SEQUENCE ALDTXTNDGW GNPVKPVGLI ASAFRPSDDA TTFQFLVPSN FFAVTSLRKA DATA SEQUENCE AEILNTVNRK PALAKECTAL ADEVEKALKK YAVCNHPKYG KIYAFEVDGF DATA SEQUENCE GNQLLXDDAN VPSLIALPYL GDVKVTDPIY QNTRKFVWSE DNPYFFKGSA DATA SEQUENCE GEGIGGPHIG YDXIWPXSIX XKAFTSQNDA EIKTCIKXLX DTDAGTGFXH DATA SEQUENCE ESFNKNDPKN FTRAWFAWQN TLFGELILKL VNEGKVDLLN SIQ 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 39 Y HA 0.000 nan 4.550 nan 0.000 0.201 39 Y C 0.000 175.750 175.900 -0.250 0.000 1.272 39 Y CA 0.000 57.847 58.100 -0.421 0.000 1.940 39 Y CB 0.000 38.195 38.460 -0.442 0.000 1.050 40 Q N -0.069 119.667 119.800 -0.106 0.000 2.243 40 Q HA 0.546 4.886 4.340 0.001 0.000 0.252 40 Q C 0.219 176.390 176.000 0.285 0.000 0.909 40 Q CA -0.897 54.953 55.803 0.077 0.000 0.922 40 Q CB 2.127 30.893 28.738 0.048 0.000 1.215 40 Q HN 0.409 nan 8.270 nan 0.000 0.427 41 T N 1.161 115.918 114.554 0.338 0.000 2.906 41 T HA -0.016 4.334 4.350 0.001 0.000 0.320 41 T C 0.419 175.297 174.700 0.297 0.000 1.088 41 T CA 0.273 62.608 62.100 0.391 0.000 1.120 41 T CB 0.053 69.059 68.868 0.230 0.000 1.000 41 T HN 0.809 nan 8.240 nan 0.000 0.550 42 N N 1.701 120.509 118.700 0.181 0.000 2.236 42 N HA 0.120 4.860 4.740 0.001 0.000 0.196 42 N C 0.156 175.789 175.510 0.205 0.000 1.114 42 N CA -0.341 52.812 53.050 0.173 0.000 0.859 42 N CB 0.401 38.925 38.487 0.061 0.000 0.982 42 N HN 0.433 nan 8.380 nan 0.000 0.493 43 R N 1.844 122.434 120.500 0.149 0.000 2.679 43 R HA 0.042 4.382 4.340 0.001 0.000 0.268 43 R C -1.212 175.151 176.300 0.105 0.000 1.044 43 R CA -1.059 55.129 56.100 0.145 0.000 1.105 43 R CB 0.153 30.525 30.300 0.120 0.000 0.989 43 R HN 0.110 nan 8.270 nan 0.000 0.447 44 P HA -0.216 nan 4.420 nan 0.000 0.201 44 P C -0.360 176.963 177.300 0.039 0.000 1.046 44 P CA 1.340 64.456 63.100 0.027 0.000 0.942 44 P CB 0.260 31.961 31.700 0.001 0.000 0.733 45 E N -3.662 116.561 120.200 0.038 0.000 2.745 45 E HA 0.355 4.705 4.350 0.001 0.000 0.306 45 E C 0.411 177.030 176.600 0.032 0.000 1.090 45 E CA 0.055 56.477 56.400 0.037 0.000 0.893 45 E CB 0.619 30.336 29.700 0.028 0.000 1.205 45 E HN 0.067 nan 8.360 nan 0.000 0.438 46 A N 2.375 125.214 122.820 0.031 0.000 1.985 46 A HA -0.295 4.026 4.320 0.001 0.000 0.223 46 A C 1.885 179.477 177.584 0.013 0.000 1.189 46 A CA 2.964 55.014 52.037 0.022 0.000 0.658 46 A CB -0.843 18.169 19.000 0.020 0.000 0.820 46 A HN 0.759 nan 8.150 nan 0.000 0.464 47 S N -1.856 113.853 115.700 0.014 0.000 2.470 47 S HA 0.077 4.548 4.470 0.001 0.000 0.225 47 S C 1.548 176.156 174.600 0.014 0.000 1.006 47 S CA 0.803 59.010 58.200 0.011 0.000 0.934 47 S CB 0.063 63.270 63.200 0.012 0.000 0.778 47 S HN 0.471 nan 8.310 nan 0.000 0.517 48 K N 1.092 121.502 120.400 0.017 0.000 2.367 48 K HA 0.240 4.561 4.320 0.001 0.000 0.194 48 K C 0.137 176.752 176.600 0.025 0.000 1.027 48 K CA -0.026 56.272 56.287 0.017 0.000 1.075 48 K CB 0.178 32.684 32.500 0.010 0.000 0.845 48 K HN 0.421 nan 8.250 nan 0.000 0.529 49 R N 1.503 122.019 120.500 0.028 0.000 2.401 49 R HA 0.123 4.464 4.340 0.001 0.000 0.299 49 R C 1.482 177.809 176.300 0.045 0.000 1.064 49 R CA -0.152 55.973 56.100 0.042 0.000 1.000 49 R CB 0.437 30.759 30.300 0.037 0.000 0.973 49 R HN 0.001 nan 8.270 nan 0.000 0.438 50 L N 2.357 123.622 121.223 0.070 0.000 2.046 50 L HA -0.049 4.291 4.340 0.001 0.000 0.208 50 L C 0.682 177.642 176.870 0.149 0.000 1.077 50 L CA 1.279 56.157 54.840 0.063 0.000 0.747 50 L CB -0.099 41.970 42.059 0.017 0.000 0.896 50 L HN 0.471 nan 8.230 nan 0.000 0.432 51 F N -0.596 119.357 119.950 0.004 0.000 2.569 51 F HA 0.559 5.086 4.527 0.001 0.000 0.312 51 F C -0.814 174.975 175.800 -0.018 0.000 1.109 51 F CA -0.916 57.087 58.000 0.005 0.000 0.919 51 F CB 1.617 40.615 39.000 -0.004 0.000 1.211 51 F HN -0.486 nan 8.300 nan 0.000 0.446 52 V N 4.181 123.681 119.914 -0.689 0.000 2.495 52 V HA 0.561 4.681 4.120 0.001 0.000 0.298 52 V C -0.730 175.025 176.094 -0.564 0.000 1.031 52 V CA -0.658 61.386 62.300 -0.428 0.000 0.871 52 V CB 1.692 33.358 31.823 -0.261 0.000 0.988 52 V HN 0.757 nan 8.190 nan 0.000 0.432 53 S N 3.352 118.918 115.700 -0.223 0.000 2.659 53 S HA 0.329 4.800 4.470 0.001 0.000 0.312 53 S C 0.580 175.156 174.600 -0.041 0.000 1.114 53 S CA -0.648 57.489 58.200 -0.106 0.000 1.063 53 S CB 1.615 64.820 63.200 0.008 0.000 0.996 53 S HN 0.669 nan 8.310 nan 0.000 0.478 54 Q N 2.596 122.375 119.800 -0.036 0.000 2.124 54 Q HA -0.103 4.238 4.340 0.001 0.000 0.202 54 Q C 1.657 177.679 176.000 0.037 0.000 0.977 54 Q CA 1.540 57.343 55.803 -0.001 0.000 0.850 54 Q CB -0.350 28.384 28.738 -0.008 0.000 0.901 54 Q HN 0.862 nan 8.270 nan 0.000 0.429 55 E N 0.401 120.627 120.200 0.044 0.000 2.077 55 E HA -0.108 4.242 4.350 0.001 0.000 0.193 55 E C 1.970 178.649 176.600 0.132 0.000 0.989 55 E CA 0.875 57.320 56.400 0.074 0.000 0.800 55 E CB -0.163 29.579 29.700 0.070 0.000 0.746 55 E HN 0.106 nan 8.360 nan 0.000 0.452 56 V N 1.309 121.306 119.914 0.139 0.000 2.343 56 V HA -0.217 3.904 4.120 0.001 0.000 0.247 56 V C 2.232 178.482 176.094 0.259 0.000 1.051 56 V CA 2.057 64.508 62.300 0.251 0.000 1.036 56 V CB -0.540 31.343 31.823 0.101 0.000 0.654 56 V HN 0.259 nan 8.190 nan 0.000 0.451 57 E N 0.287 120.580 120.200 0.155 0.000 2.110 57 E HA -0.202 4.149 4.350 0.001 0.000 0.193 57 E C 2.366 179.051 176.600 0.143 0.000 0.988 57 E CA 1.200 57.685 56.400 0.142 0.000 0.804 57 E CB -0.333 29.416 29.700 0.082 0.000 0.745 57 E HN 0.584 nan 8.360 nan 0.000 0.458 58 R N 0.389 120.961 120.500 0.119 0.000 2.092 58 R HA -0.069 4.272 4.340 0.001 0.000 0.231 58 R C 2.392 178.773 176.300 0.134 0.000 1.119 58 R CA 0.871 57.030 56.100 0.099 0.000 0.970 58 R CB -0.073 30.265 30.300 0.063 0.000 0.864 58 R HN 0.141 nan 8.270 nan 0.000 0.440 59 Q N 0.733 120.638 119.800 0.175 0.000 2.084 59 Q HA -0.153 4.187 4.340 0.001 0.000 0.202 59 Q C 2.298 178.400 176.000 0.170 0.000 0.978 59 Q CA 1.534 57.445 55.803 0.180 0.000 0.844 59 Q CB -0.233 28.635 28.738 0.218 0.000 0.898 59 Q HN 0.521 nan 8.270 nan 0.000 0.426 60 I N -1.251 119.479 120.570 0.267 0.000 2.439 60 I HA -0.159 4.012 4.170 0.001 0.000 0.251 60 I C 1.242 177.455 176.117 0.160 0.000 1.139 60 I CA 1.369 62.859 61.300 0.317 0.000 1.438 60 I CB -0.193 38.066 38.000 0.432 0.000 1.085 60 I HN -0.140 nan 8.210 nan 0.000 0.427 61 D N 0.643 121.132 120.400 0.148 0.000 2.117 61 D HA -0.249 4.391 4.640 0.001 0.000 0.197 61 D C 2.009 178.372 176.300 0.104 0.000 0.987 61 D CA 1.746 55.812 54.000 0.110 0.000 0.829 61 D CB -0.556 40.303 40.800 0.098 0.000 0.961 61 D HN 0.642 nan 8.370 nan 0.000 0.460 62 H N 0.623 119.684 119.070 -0.014 0.000 2.293 62 H HA -0.129 4.427 4.556 0.001 0.000 0.300 62 H C 2.417 177.680 175.328 -0.108 0.000 1.082 62 H CA 1.538 57.554 56.048 -0.052 0.000 1.308 62 H CB 0.132 29.862 29.762 -0.053 0.000 1.375 62 H HN 0.151 nan 8.280 nan 0.000 0.495 63 I N 0.101 120.496 120.570 -0.291 0.000 2.394 63 I HA -0.151 4.020 4.170 0.001 0.000 0.251 63 I C 2.111 178.036 176.117 -0.319 0.000 1.136 63 I CA 1.317 62.319 61.300 -0.497 0.000 1.425 63 I CB -0.352 37.151 38.000 -0.830 0.000 1.079 63 I HN 0.023 nan 8.210 nan 0.000 0.425 64 K N 0.988 121.293 120.400 -0.159 0.000 2.057 64 K HA -0.199 4.121 4.320 0.001 0.000 0.207 64 K C 2.193 178.754 176.600 -0.065 0.000 1.049 64 K CA 1.981 58.229 56.287 -0.065 0.000 0.931 64 K CB -0.348 32.169 32.500 0.028 0.000 0.714 64 K HN 0.723 nan 8.250 nan 0.000 0.440 65 Q N 0.429 120.198 119.800 -0.051 0.000 2.432 65 Q HA -0.060 4.280 4.340 0.001 0.000 0.205 65 Q C 1.797 177.755 176.000 -0.071 0.000 0.945 65 Q CA 0.711 56.493 55.803 -0.034 0.000 0.924 65 Q CB 0.095 28.841 28.738 0.013 0.000 1.016 65 Q HN 0.166 nan 8.270 nan 0.000 0.503 66 L N 0.535 121.669 121.223 -0.149 0.000 2.253 66 L HA 0.278 4.619 4.340 0.001 0.000 0.205 66 L C 0.569 177.338 176.870 -0.169 0.000 1.078 66 L CA 0.740 55.465 54.840 -0.192 0.000 0.805 66 L CB 0.175 42.011 42.059 -0.372 0.000 0.963 66 L HN 0.152 nan 8.230 nan 0.000 0.459 67 L N -0.376 120.740 121.223 -0.178 0.000 2.349 67 L HA 0.154 4.495 4.340 0.001 0.000 0.275 67 L C 1.295 178.105 176.870 -0.101 0.000 1.115 67 L CA 0.096 54.849 54.840 -0.145 0.000 0.820 67 L CB 1.052 43.017 42.059 -0.157 0.000 1.135 67 L HN -0.058 nan 8.230 nan 0.000 0.445 68 T N 0.367 114.869 114.554 -0.087 0.000 3.040 68 T HA 0.021 4.371 4.350 0.001 0.000 0.250 68 T C 0.664 175.317 174.700 -0.078 0.000 1.058 68 T CA -0.103 61.952 62.100 -0.074 0.000 0.988 68 T CB -0.162 68.668 68.868 -0.063 0.000 0.993 68 T HN 0.455 nan 8.240 nan 0.000 0.519 69 N N 1.275 119.930 118.700 -0.075 0.000 2.420 69 N HA 0.363 5.103 4.740 0.001 0.000 0.249 69 N C 1.236 176.682 175.510 -0.107 0.000 1.033 69 N CA 0.263 53.267 53.050 -0.077 0.000 0.944 69 N CB 1.505 39.967 38.487 -0.042 0.000 1.113 69 N HN 0.230 nan 8.380 nan 0.000 0.502 70 A N 4.997 127.695 122.820 -0.204 0.000 1.892 70 A HA -0.214 4.106 4.320 0.001 0.000 0.218 70 A C 2.095 179.456 177.584 -0.372 0.000 1.188 70 A CA 1.639 53.453 52.037 -0.372 0.000 0.631 70 A CB -0.396 18.214 19.000 -0.650 0.000 0.822 70 A HN 0.795 nan 8.150 nan 0.000 0.447 71 K N -0.984 119.243 120.400 -0.288 0.000 2.026 71 K HA -0.137 4.184 4.320 0.001 0.000 0.208 71 K C 1.945 178.714 176.600 0.282 0.000 1.048 71 K CA 1.495 57.867 56.287 0.141 0.000 0.929 71 K CB -0.304 32.332 32.500 0.226 0.000 0.713 71 K HN 0.321 nan 8.250 nan 0.000 0.439 72 L N 1.137 122.452 121.223 0.153 0.000 2.012 72 L HA -0.120 4.220 4.340 0.001 0.000 0.210 72 L C 2.220 179.223 176.870 0.221 0.000 1.073 72 L CA 2.224 57.179 54.840 0.191 0.000 0.748 72 L CB -0.913 41.207 42.059 0.101 0.000 0.891 72 L HN 0.251 nan 8.230 nan 0.000 0.431 73 A N -1.295 121.609 122.820 0.139 0.000 1.933 73 A HA -0.206 4.115 4.320 0.001 0.000 0.218 73 A C 1.238 178.992 177.584 0.284 0.000 1.175 73 A CA 1.097 53.224 52.037 0.149 0.000 0.628 73 A CB -1.216 17.818 19.000 0.056 0.000 0.814 73 A HN 0.623 nan 8.150 nan 0.000 0.444 77 E N 0.770 121.128 120.200 0.263 0.000 2.150 77 E HA -0.155 4.195 4.350 0.001 0.000 0.193 77 E C 1.121 177.741 176.600 0.034 0.000 0.985 77 E CA 1.704 58.217 56.400 0.189 0.000 0.814 77 E CB -0.056 29.773 29.700 0.215 0.000 0.752 77 E HN 0.432 nan 8.360 nan 0.000 0.466 78 N N 0.009 118.616 118.700 -0.155 0.000 2.207 78 N HA -0.094 4.647 4.740 0.001 0.000 0.182 78 N C 1.843 177.361 175.510 0.013 0.000 1.020 78 N CA 1.219 54.120 53.050 -0.249 0.000 0.858 78 N CB -0.418 37.488 38.487 -0.969 0.000 0.991 78 N HN 0.269 nan 8.380 nan 0.000 0.427 79 C N 0.383 119.670 119.300 -0.021 0.000 2.543 79 C HA 0.078 4.538 4.460 0.001 0.000 0.281 79 C C 2.459 177.537 174.990 0.146 0.000 1.276 79 C CA -0.399 58.709 59.018 0.149 0.000 1.700 79 C CB -1.419 26.426 27.740 0.175 0.000 2.093 79 C HN 0.316 nan 8.230 nan 0.000 0.488 80 F N 3.452 123.287 119.950 -0.192 0.000 2.111 80 F HA -0.149 4.378 4.527 0.001 0.000 0.300 80 F C -0.478 175.391 175.800 0.115 0.000 1.088 80 F CA 2.187 60.062 58.000 -0.208 0.000 1.243 80 F CB -1.208 37.330 39.000 -0.770 0.000 0.996 80 F HN 0.222 nan 8.300 nan 0.000 0.483 81 P HA -0.018 nan 4.420 nan 0.000 0.267 81 P C 0.922 178.303 177.300 0.135 0.000 1.289 81 P CA 0.422 63.544 63.100 0.036 0.000 0.866 81 P CB -0.466 31.292 31.700 0.097 0.000 1.309 82 N N 0.758 119.573 118.700 0.192 0.000 2.091 82 N HA -0.137 4.603 4.740 0.001 0.000 0.193 82 N C 1.296 176.974 175.510 0.280 0.000 1.021 82 N CA 1.839 55.044 53.050 0.259 0.000 0.862 82 N CB -0.132 38.548 38.487 0.322 0.000 1.018 82 N HN -0.001 nan 8.380 nan 0.000 0.429 83 T N 1.811 116.527 114.554 0.270 0.000 2.684 83 T HA -0.087 4.263 4.350 0.001 0.000 0.267 83 T C 2.013 176.856 174.700 0.239 0.000 1.036 83 T CA 1.014 63.277 62.100 0.271 0.000 1.148 83 T CB -0.153 68.880 68.868 0.276 0.000 0.863 83 T HN 0.207 nan 8.240 nan 0.000 0.436 84 L N 0.715 122.051 121.223 0.189 0.000 2.056 84 L HA -0.085 4.255 4.340 0.001 0.000 0.207 84 L C 2.479 179.462 176.870 0.187 0.000 1.078 84 L CA 1.142 56.072 54.840 0.150 0.000 0.749 84 L CB -0.659 41.427 42.059 0.045 0.000 0.901 84 L HN 0.142 nan 8.230 nan 0.000 0.433 85 D N -0.306 120.192 120.400 0.163 0.000 2.144 85 D HA -0.142 4.498 4.640 0.001 0.000 0.199 85 D C 1.947 178.341 176.300 0.157 0.000 0.984 85 D CA 2.055 56.140 54.000 0.142 0.000 0.834 85 D CB -0.051 40.826 40.800 0.129 0.000 0.955 85 D HN 0.425 nan 8.370 nan 0.000 0.465 86 T N -4.384 110.314 114.554 0.240 0.000 3.058 86 T HA 0.126 4.477 4.350 0.001 0.000 0.278 86 T C 1.226 176.221 174.700 0.492 0.000 0.974 86 T CA 0.530 62.822 62.100 0.321 0.000 0.893 86 T CB 0.246 69.301 68.868 0.311 0.000 1.138 86 T HN 0.110 nan 8.240 nan 0.000 0.529 87 T N -1.259 113.542 114.554 0.410 0.000 3.009 87 T HA 0.381 4.731 4.350 0.001 0.000 0.267 87 T C 0.229 175.190 174.700 0.436 0.000 0.942 87 T CA -0.086 62.287 62.100 0.456 0.000 0.883 87 T CB 0.037 69.102 68.868 0.328 0.000 1.192 87 T HN 0.134 nan 8.240 nan 0.000 0.524 88 V N 2.995 123.072 119.914 0.271 0.000 2.455 88 V HA 0.380 4.501 4.120 0.001 0.000 0.273 88 V C -0.632 175.557 176.094 0.157 0.000 1.045 88 V CA -0.390 62.024 62.300 0.190 0.000 0.976 88 V CB 0.171 32.013 31.823 0.030 0.000 0.993 88 V HN 0.538 nan 8.190 nan 0.000 0.475 89 H N 4.923 124.133 119.070 0.233 0.000 2.645 89 H HA 0.381 4.938 4.556 0.001 0.000 0.257 89 H C -0.698 174.797 175.328 0.278 0.000 1.269 89 H CA -0.406 55.806 56.048 0.273 0.000 1.409 89 H CB 0.503 30.445 29.762 0.299 0.000 1.434 89 H HN 0.549 nan 8.280 nan 0.000 0.505 90 F N 3.259 123.300 119.950 0.152 0.000 2.404 90 F HA 0.170 4.698 4.527 0.001 0.000 0.345 90 F C 0.833 176.710 175.800 0.129 0.000 1.110 90 F CA -1.585 56.481 58.000 0.110 0.000 1.130 90 F CB 1.035 40.098 39.000 0.105 0.000 1.129 90 F HN 0.497 nan 8.300 nan 0.000 0.500 91 D N 2.518 122.682 120.400 -0.394 0.000 2.340 91 D HA 0.122 4.762 4.640 0.001 0.000 0.220 91 D C 1.576 177.468 176.300 -0.681 0.000 1.039 91 D CA 0.677 54.444 54.000 -0.389 0.000 0.866 91 D CB -0.265 40.423 40.800 -0.187 0.000 0.913 91 D HN 0.894 nan 8.370 nan 0.000 0.523 92 G N 0.161 107.981 108.800 -1.634 0.000 2.184 92 G HA2 -0.373 3.587 3.960 0.001 0.000 0.264 92 G HA3 -0.373 3.587 3.960 0.001 0.000 0.264 92 G C 0.803 175.356 174.900 -0.579 0.000 0.975 92 G CA 0.879 45.328 45.100 -1.085 0.000 0.642 92 G HN 0.521 nan 8.290 nan 0.000 0.536 93 K N -0.943 119.139 120.400 -0.531 0.000 4.399 93 K HA 0.448 4.768 4.320 0.001 0.000 0.226 93 K C 0.987 177.646 176.600 0.098 0.000 1.205 93 K CA 0.124 56.349 56.287 -0.103 0.000 1.822 93 K CB 0.400 32.848 32.500 -0.086 0.000 2.605 93 K HN 0.132 nan 8.250 nan 0.000 0.531 94 E N 0.729 120.972 120.200 0.073 0.000 2.812 94 E HA 0.129 4.479 4.350 0.001 0.000 0.211 94 E C -1.397 175.262 176.600 0.098 0.000 0.986 94 E CA 0.018 56.485 56.400 0.111 0.000 1.119 94 E CB 1.043 30.774 29.700 0.051 0.000 1.046 94 E HN 0.195 nan 8.360 nan 0.000 0.474 95 D N 0.261 120.743 120.400 0.136 0.000 2.780 95 D HA 0.285 4.925 4.640 0.001 0.000 0.242 95 D C -1.267 175.171 176.300 0.231 0.000 1.135 95 D CA -0.320 53.751 54.000 0.117 0.000 0.859 95 D CB 1.750 42.588 40.800 0.064 0.000 1.530 95 D HN -0.232 nan 8.370 nan 0.000 0.493 96 T N 3.152 117.806 114.554 0.166 0.000 2.937 96 T HA 0.328 4.678 4.350 0.001 0.000 0.297 96 T C -1.318 173.448 174.700 0.110 0.000 0.991 96 T CA -0.450 61.761 62.100 0.186 0.000 0.990 96 T CB 0.334 69.226 68.868 0.041 0.000 0.991 96 T HN 0.264 nan 8.240 nan 0.000 0.440 97 F N 3.834 123.794 119.950 0.017 0.000 2.436 97 F HA 0.689 5.216 4.527 0.001 0.000 0.340 97 F C -0.704 175.034 175.800 -0.104 0.000 1.113 97 F CA -0.588 57.348 58.000 -0.106 0.000 1.022 97 F CB 0.967 39.858 39.000 -0.182 0.000 1.128 97 F HN 0.267 nan 8.300 nan 0.000 0.466 98 V N 6.925 126.457 119.914 -0.637 0.000 2.444 98 V HA 0.285 4.405 4.120 0.001 0.000 0.294 98 V C -0.739 175.059 176.094 -0.494 0.000 1.022 98 V CA -0.895 61.200 62.300 -0.342 0.000 0.850 98 V CB 0.960 32.659 31.823 -0.207 0.000 0.992 98 V HN 0.600 nan 8.190 nan 0.000 0.426 99 Y N 2.155 122.416 120.300 -0.065 0.000 2.298 99 Y HA 0.280 4.830 4.550 0.001 0.000 0.329 99 Y C 1.978 177.810 175.900 -0.114 0.000 1.293 99 Y CA 0.320 58.367 58.100 -0.089 0.000 1.388 99 Y CB 1.308 39.734 38.460 -0.058 0.000 1.309 99 Y HN 0.762 nan 8.280 nan 0.000 0.544 100 T N -2.450 112.116 114.554 0.021 0.000 3.043 100 T HA 0.396 4.747 4.350 0.001 0.000 0.263 100 T C 1.143 175.617 174.700 -0.377 0.000 1.094 100 T CA 0.740 62.772 62.100 -0.113 0.000 1.127 100 T CB -0.276 68.478 68.868 -0.189 0.000 0.905 100 T HN 1.062 nan 8.240 nan 0.000 0.490 101 G N 1.252 109.662 108.800 -0.650 0.000 2.222 101 G HA2 -0.219 3.741 3.960 0.001 0.000 0.218 101 G HA3 -0.219 3.741 3.960 0.001 0.000 0.218 101 G C 0.387 174.505 174.900 -1.304 0.000 1.450 101 G CA 0.291 44.318 45.100 -1.789 0.000 1.361 101 G HN 0.283 nan 8.290 nan 0.000 0.474 102 D N 1.170 121.100 120.400 -0.783 0.000 2.126 102 D HA -0.067 4.573 4.640 0.001 0.000 0.190 102 D C 1.473 177.677 176.300 -0.160 0.000 1.001 102 D CA 1.452 55.300 54.000 -0.255 0.000 0.841 102 D CB -0.124 40.550 40.800 -0.209 0.000 0.949 102 D HN 0.472 nan 8.370 nan 0.000 0.446 103 I N 1.312 121.760 120.570 -0.203 0.000 2.396 103 I HA -0.021 4.149 4.170 0.001 0.000 0.289 103 I C 0.961 177.102 176.117 0.040 0.000 1.056 103 I CA -0.194 61.088 61.300 -0.029 0.000 1.365 103 I CB 0.886 38.877 38.000 -0.015 0.000 1.407 103 I HN 0.026 nan 8.210 nan 0.000 0.509 104 H N 7.589 126.655 119.070 -0.006 0.000 3.195 104 H HA 0.516 5.073 4.556 0.001 0.000 0.241 104 H C -0.476 174.989 175.328 0.228 0.000 1.823 104 H CA 0.005 56.072 56.048 0.031 0.000 1.466 104 H CB -0.043 29.673 29.762 -0.076 0.000 1.819 104 H HN 0.821 nan 8.280 nan 0.000 0.575 108 L N 2.032 123.338 121.223 0.138 0.000 2.042 108 L HA -0.233 4.107 4.340 0.001 0.000 0.210 108 L C 2.567 179.432 176.870 -0.009 0.000 1.076 108 L CA 1.838 56.717 54.840 0.065 0.000 0.749 108 L CB -0.407 41.736 42.059 0.141 0.000 0.893 108 L HN 0.445 nan 8.230 nan 0.000 0.432 109 R N 0.578 121.072 120.500 -0.010 0.000 2.075 109 R HA -0.194 4.146 4.340 0.001 0.000 0.230 109 R C 1.873 177.673 176.300 -0.834 0.000 1.140 109 R CA 2.338 58.175 56.100 -0.437 0.000 0.928 109 R CB -0.275 29.859 30.300 -0.277 0.000 0.834 109 R HN 0.232 nan 8.270 nan 0.000 0.429 110 D N 0.222 120.284 120.400 -0.564 0.000 2.116 110 D HA -0.192 4.448 4.640 0.001 0.000 0.193 110 D C 2.076 178.120 176.300 -0.426 0.000 0.998 110 D CA 2.180 55.802 54.000 -0.631 0.000 0.836 110 D CB -0.225 40.452 40.800 -0.205 0.000 0.951 110 D HN 0.414 nan 8.370 nan 0.000 0.449 111 S N -0.273 115.282 115.700 -0.241 0.000 2.383 111 S HA -0.108 4.363 4.470 0.001 0.000 0.229 111 S C 2.280 176.782 174.600 -0.163 0.000 1.030 111 S CA 1.254 59.344 58.200 -0.184 0.000 1.002 111 S CB -1.078 62.004 63.200 -0.196 0.000 0.829 111 S HN 0.301 nan 8.310 nan 0.000 0.467 112 G N 0.813 109.500 108.800 -0.189 0.000 2.471 112 G HA2 0.210 4.171 3.960 0.001 0.000 0.219 112 G HA3 0.210 4.171 3.960 0.001 0.000 0.219 112 G C 1.440 176.340 174.900 0.001 0.000 1.125 112 G CA 0.695 45.773 45.100 -0.038 0.000 0.775 112 G HN 0.798 nan 8.290 nan 0.000 0.548 113 A N -0.128 122.530 122.820 -0.271 0.000 1.973 113 A HA 0.204 4.525 4.320 0.001 0.000 0.210 113 A C 2.173 179.769 177.584 0.020 0.000 1.200 113 A CA 0.969 52.915 52.037 -0.151 0.000 0.707 113 A CB -0.115 18.546 19.000 -0.565 0.000 0.862 113 A HN 0.330 nan 8.150 nan 0.000 0.461 114 Q N -0.027 119.732 119.800 -0.068 0.000 2.181 114 Q HA -0.147 4.193 4.340 0.001 0.000 0.205 114 Q C 1.762 177.727 176.000 -0.059 0.000 0.980 114 Q CA 2.044 57.857 55.803 0.017 0.000 0.862 114 Q CB -0.279 28.475 28.738 0.026 0.000 0.905 114 Q HN 0.735 nan 8.270 nan 0.000 0.429 115 V N -4.033 115.869 119.914 -0.021 0.000 3.578 115 V HA 0.046 4.167 4.120 0.001 0.000 0.290 115 V C 1.568 177.648 176.094 -0.023 0.000 1.376 115 V CA -0.342 61.937 62.300 -0.034 0.000 1.083 115 V CB -0.715 31.169 31.823 0.102 0.000 0.911 115 V HN 0.455 nan 8.190 nan 0.000 0.433 116 W N 3.527 124.776 121.300 -0.085 0.000 2.301 116 W HA -0.112 4.548 4.660 0.001 0.000 0.325 116 W C -0.812 175.749 176.519 0.069 0.000 1.250 116 W CA 2.925 60.302 57.345 0.053 0.000 1.261 116 W CB -1.504 28.015 29.460 0.097 0.000 1.157 116 W HN 0.372 nan 8.180 nan 0.000 0.473 117 P HA -0.176 nan 4.420 nan 0.000 0.234 117 P C 0.746 178.074 177.300 0.047 0.000 1.167 117 P CA 1.445 64.542 63.100 -0.005 0.000 0.763 117 P CB -0.580 31.222 31.700 0.170 0.000 0.835 118 Y N -0.636 119.695 120.300 0.051 0.000 2.475 118 Y HA -0.023 4.528 4.550 0.001 0.000 0.289 118 Y C 2.609 178.498 175.900 -0.017 0.000 1.121 118 Y CA -0.393 57.724 58.100 0.029 0.000 1.257 118 Y CB -1.585 36.859 38.460 -0.026 0.000 1.026 118 Y HN -0.244 nan 8.280 nan 0.000 0.555 119 V N 1.403 121.336 119.914 0.031 0.000 2.324 119 V HA -0.365 3.756 4.120 0.001 0.000 0.250 119 V C 2.311 178.301 176.094 -0.175 0.000 1.060 119 V CA 2.388 64.611 62.300 -0.127 0.000 1.042 119 V CB -0.970 30.624 31.823 -0.383 0.000 0.650 119 V HN 0.555 nan 8.190 nan 0.000 0.450 120 Q N -0.046 119.690 119.800 -0.107 0.000 2.508 120 Q HA -0.093 4.247 4.340 0.001 0.000 0.214 120 Q C 1.646 177.648 176.000 0.004 0.000 0.979 120 Q CA 1.485 57.254 55.803 -0.056 0.000 0.911 120 Q CB -0.258 28.500 28.738 0.034 0.000 0.969 120 Q HN 0.624 nan 8.270 nan 0.000 0.504 121 L N -0.657 120.595 121.223 0.049 0.000 2.731 121 L HA 0.362 4.702 4.340 0.001 0.000 0.240 121 L C 2.204 179.089 176.870 0.026 0.000 1.120 121 L CA 0.234 55.116 54.840 0.070 0.000 0.913 121 L CB 0.018 42.172 42.059 0.158 0.000 1.213 121 L HN 0.177 nan 8.230 nan 0.000 0.515 122 A N 0.986 123.799 122.820 -0.012 0.000 1.978 122 A HA -0.230 4.091 4.320 0.001 0.000 0.220 122 A C 1.827 179.377 177.584 -0.056 0.000 1.170 122 A CA 1.909 53.926 52.037 -0.032 0.000 0.636 122 A CB -0.747 18.211 19.000 -0.071 0.000 0.810 122 A HN 0.554 nan 8.150 nan 0.000 0.448 123 N N -1.027 117.625 118.700 -0.080 0.000 2.573 123 N HA -0.059 4.682 4.740 0.001 0.000 0.187 123 N C 0.934 176.419 175.510 -0.042 0.000 1.107 123 N CA 0.734 53.737 53.050 -0.078 0.000 0.918 123 N CB -0.004 38.427 38.487 -0.093 0.000 0.966 123 N HN 0.475 nan 8.380 nan 0.000 0.448 124 K N -0.484 119.904 120.400 -0.020 0.000 2.438 124 K HA 0.110 4.430 4.320 0.001 0.000 0.206 124 K C -0.756 175.847 176.600 0.006 0.000 1.081 124 K CA 0.015 56.298 56.287 -0.006 0.000 1.053 124 K CB 0.932 33.434 32.500 0.003 0.000 0.908 124 K HN -0.044 nan 8.250 nan 0.000 0.556 125 D N 0.462 120.867 120.400 0.009 0.000 2.336 125 D HA 0.158 4.799 4.640 0.001 0.000 0.248 125 D C -2.416 173.901 176.300 0.027 0.000 1.326 125 D CA -1.921 52.092 54.000 0.022 0.000 0.973 125 D CB 1.936 42.758 40.800 0.036 0.000 1.255 125 D HN -0.239 nan 8.370 nan 0.000 0.558 126 P HA -0.149 nan 4.420 nan 0.000 0.215 126 P C 1.140 178.479 177.300 0.065 0.000 1.153 126 P CA 1.058 64.181 63.100 0.039 0.000 0.853 126 P CB 0.590 32.313 31.700 0.038 0.000 0.788 127 E N -0.493 119.757 120.200 0.083 0.000 2.077 127 E HA -0.180 4.171 4.350 0.001 0.000 0.193 127 E C 1.814 178.508 176.600 0.156 0.000 0.989 127 E CA 0.864 57.350 56.400 0.144 0.000 0.800 127 E CB -1.142 28.630 29.700 0.119 0.000 0.746 127 E HN -0.007 nan 8.360 nan 0.000 0.452 128 L N 1.207 122.525 121.223 0.158 0.000 2.017 128 L HA -0.132 4.209 4.340 0.001 0.000 0.208 128 L C 2.275 179.123 176.870 -0.035 0.000 1.073 128 L CA 2.237 57.143 54.840 0.110 0.000 0.745 128 L CB -0.676 41.439 42.059 0.093 0.000 0.894 128 L HN 0.127 nan 8.230 nan 0.000 0.432 129 K N -0.125 120.284 120.400 0.014 0.000 2.063 129 K HA -0.162 4.159 4.320 0.001 0.000 0.208 129 K C 0.952 177.574 176.600 0.035 0.000 1.048 129 K CA 1.085 57.407 56.287 0.059 0.000 0.928 129 K CB -0.024 32.501 32.500 0.042 0.000 0.713 129 K HN 0.313 nan 8.250 nan 0.000 0.442 133 A N 0.690 123.222 122.820 -0.480 0.000 1.969 133 A HA 0.059 4.380 4.320 0.001 0.000 0.218 133 A C 2.091 179.468 177.584 -0.345 0.000 1.169 133 A CA 1.977 53.674 52.037 -0.566 0.000 0.635 133 A CB -0.836 17.990 19.000 -0.289 0.000 0.810 133 A HN 0.432 nan 8.150 nan 0.000 0.445 134 G N -0.668 108.008 108.800 -0.207 0.000 2.422 134 G HA2 -0.034 3.926 3.960 0.001 0.000 0.218 134 G HA3 -0.034 3.926 3.960 0.001 0.000 0.218 134 G C 1.451 176.263 174.900 -0.147 0.000 1.140 134 G CA 1.118 46.179 45.100 -0.065 0.000 0.775 134 G HN 0.290 nan 8.290 nan 0.000 0.545 135 V N 1.198 120.971 119.914 -0.235 0.000 2.270 135 V HA -0.137 3.983 4.120 0.001 0.000 0.245 135 V C 2.782 178.681 176.094 -0.325 0.000 1.043 135 V CA 1.535 63.690 62.300 -0.242 0.000 1.014 135 V CB -0.418 31.266 31.823 -0.232 0.000 0.645 135 V HN 0.385 nan 8.190 nan 0.000 0.447 136 I N 0.631 120.934 120.570 -0.445 0.000 2.118 136 I HA -0.283 3.888 4.170 0.001 0.000 0.241 136 I C 2.424 178.100 176.117 -0.735 0.000 1.070 136 I CA 1.732 62.621 61.300 -0.685 0.000 1.327 136 I CB -0.667 36.862 38.000 -0.786 0.000 1.034 136 I HN 0.376 nan 8.210 nan 0.000 0.405 137 N N 0.818 119.252 118.700 -0.444 0.000 2.104 137 N HA -0.243 4.497 4.740 0.001 0.000 0.190 137 N C 1.922 177.340 175.510 -0.153 0.000 1.024 137 N CA 1.455 54.369 53.050 -0.226 0.000 0.853 137 N CB -0.539 37.882 38.487 -0.111 0.000 1.008 137 N HN 0.372 nan 8.380 nan 0.000 0.424 138 R N 1.165 121.565 120.500 -0.165 0.000 2.092 138 R HA -0.025 4.315 4.340 0.001 0.000 0.231 138 R C 2.085 178.274 176.300 -0.185 0.000 1.119 138 R CA 1.150 57.176 56.100 -0.123 0.000 0.970 138 R CB -0.001 30.246 30.300 -0.089 0.000 0.864 138 R HN 0.313 nan 8.270 nan 0.000 0.440 139 Q N -0.521 119.127 119.800 -0.255 0.000 2.050 139 Q HA -0.151 4.190 4.340 0.001 0.000 0.202 139 Q C 1.955 177.930 176.000 -0.043 0.000 0.980 139 Q CA 1.954 57.622 55.803 -0.224 0.000 0.840 139 Q CB -0.159 28.434 28.738 -0.242 0.000 0.898 139 Q HN 0.433 nan 8.270 nan 0.000 0.424 140 F N 0.893 120.799 119.950 -0.073 0.000 2.171 140 F HA -0.185 4.343 4.527 0.001 0.000 0.300 140 F C 2.221 177.976 175.800 -0.075 0.000 1.090 140 F CA 0.503 58.489 58.000 -0.023 0.000 1.293 140 F CB 0.017 39.057 39.000 0.068 0.000 1.013 140 F HN 0.037 nan 8.300 nan 0.000 0.486 141 K N -0.333 120.119 120.400 0.086 0.000 2.148 141 K HA -0.139 4.181 4.320 0.001 0.000 0.204 141 K C 1.969 178.509 176.600 -0.102 0.000 1.050 141 K CA 1.206 57.495 56.287 0.004 0.000 0.942 141 K CB -0.382 32.115 32.500 -0.006 0.000 0.724 141 K HN 0.302 nan 8.250 nan 0.000 0.446 142 C N 0.982 120.110 119.300 -0.287 0.000 2.462 142 C HA -0.050 4.410 4.460 0.001 0.000 0.278 142 C C 2.512 177.269 174.990 -0.389 0.000 1.253 142 C CA 0.376 58.943 59.018 -0.752 0.000 1.713 142 C CB -0.632 26.177 27.740 -1.553 0.000 2.049 142 C HN 0.416 nan 8.230 nan 0.000 0.477 143 I N 1.751 122.212 120.570 -0.183 0.000 2.248 143 I HA -0.234 3.936 4.170 0.001 0.000 0.248 143 I C 1.958 178.075 176.117 0.001 0.000 1.107 143 I CA 1.452 62.747 61.300 -0.009 0.000 1.373 143 I CB -0.551 37.458 38.000 0.015 0.000 1.055 143 I HN 0.474 nan 8.210 nan 0.000 0.418 144 N N 0.605 119.297 118.700 -0.014 0.000 2.457 144 N HA 0.004 4.744 4.740 0.001 0.000 0.180 144 N C 1.824 177.355 175.510 0.036 0.000 1.050 144 N CA 0.954 53.998 53.050 -0.009 0.000 0.906 144 N CB 0.064 38.543 38.487 -0.015 0.000 0.968 144 N HN 0.412 nan 8.380 nan 0.000 0.445 145 I N -0.192 120.426 120.570 0.081 0.000 2.286 145 I HA -0.104 4.066 4.170 0.001 0.000 0.245 145 I C 0.031 176.260 176.117 0.187 0.000 1.104 145 I CA 0.945 62.335 61.300 0.150 0.000 1.397 145 I CB 0.204 38.349 38.000 0.241 0.000 1.072 145 I HN -0.064 nan 8.210 nan 0.000 0.417 146 D N -0.422 120.129 120.400 0.252 0.000 2.296 146 D HA 0.089 4.730 4.640 0.001 0.000 0.224 146 D C -2.175 174.252 176.300 0.212 0.000 1.324 146 D CA -1.207 52.923 54.000 0.216 0.000 0.940 146 D CB 1.291 42.221 40.800 0.216 0.000 1.492 146 D HN -0.122 nan 8.370 nan 0.000 0.531 147 P HA -0.080 nan 4.420 nan 0.000 0.231 147 P C 0.858 178.075 177.300 -0.139 0.000 1.158 147 P CA 0.593 63.644 63.100 -0.081 0.000 0.763 147 P CB 0.077 31.610 31.700 -0.278 0.000 0.805 148 Y N -0.104 120.215 120.300 0.032 0.000 2.478 148 Y HA 0.318 4.868 4.550 0.001 0.000 0.261 148 Y C 1.641 177.624 175.900 0.139 0.000 1.127 148 Y CA -0.375 57.729 58.100 0.006 0.000 1.288 148 Y CB 0.160 38.573 38.460 -0.078 0.000 1.084 148 Y HN -0.092 nan 8.280 nan 0.000 0.530 149 A N 1.164 124.118 122.820 0.222 0.000 2.354 149 A HA 0.154 4.474 4.320 0.001 0.000 0.269 149 A C 0.928 178.480 177.584 -0.053 0.000 1.109 149 A CA -0.257 51.756 52.037 -0.039 0.000 0.800 149 A CB 0.222 18.972 19.000 -0.417 0.000 1.045 149 A HN 0.503 nan 8.150 nan 0.000 0.489 150 N N 1.129 119.699 118.700 -0.216 0.000 2.388 150 N HA 0.218 4.959 4.740 0.001 0.000 0.176 150 N C 0.180 175.371 175.510 -0.531 0.000 1.062 150 N CA 0.905 53.828 53.050 -0.212 0.000 0.895 150 N CB 0.341 38.712 38.487 -0.193 0.000 1.018 150 N HN 0.696 nan 8.380 nan 0.000 0.456 151 A N 0.087 122.434 122.820 -0.789 0.000 2.414 151 A HA 0.701 5.022 4.320 0.001 0.000 0.306 151 A C -1.633 175.588 177.584 -0.605 0.000 1.054 151 A CA -0.608 50.944 52.037 -0.807 0.000 0.724 151 A CB 1.107 19.286 19.000 -1.368 0.000 1.267 151 A HN 0.078 nan 8.150 nan 0.000 0.418 152 F N 1.045 120.927 119.950 -0.114 0.000 2.593 152 F HA 0.511 5.039 4.527 0.001 0.000 0.320 152 F C 0.506 176.427 175.800 0.202 0.000 1.060 152 F CA -0.854 57.180 58.000 0.057 0.000 0.940 152 F CB 1.857 40.895 39.000 0.064 0.000 1.268 152 F HN 0.529 nan 8.300 nan 0.000 0.475 156 S N 0.244 115.955 115.700 0.019 0.000 2.686 156 S HA 0.150 4.621 4.470 0.001 0.000 0.223 156 S C -0.235 174.386 174.600 0.035 0.000 0.885 156 S CA -0.612 57.611 58.200 0.039 0.000 1.115 156 S CB -0.080 63.141 63.200 0.035 0.000 1.459 156 S HN 0.445 nan 8.310 nan 0.000 0.444 157 E N 1.391 121.616 120.200 0.041 0.000 2.502 157 E HA 0.274 4.625 4.350 0.001 0.000 0.194 157 E C 1.338 177.965 176.600 0.046 0.000 1.062 157 E CA 0.592 57.015 56.400 0.039 0.000 0.867 157 E CB -0.628 29.099 29.700 0.046 0.000 0.888 157 E HN 0.883 nan 8.360 nan 0.000 0.510 158 G N 1.264 110.100 108.800 0.059 0.000 2.561 158 G HA2 -0.142 3.818 3.960 0.001 0.000 0.289 158 G HA3 -0.142 3.818 3.960 0.001 0.000 0.289 158 G C 0.482 175.424 174.900 0.069 0.000 1.169 158 G CA 0.572 45.704 45.100 0.053 0.000 0.980 158 G HN 1.176 nan 8.290 nan 0.000 0.550 159 G N -2.130 106.683 108.800 0.021 0.000 2.369 159 G HA2 0.537 4.497 3.960 0.001 0.000 0.293 159 G HA3 0.537 4.497 3.960 0.001 0.000 0.293 159 G C 0.298 175.120 174.900 -0.129 0.000 1.301 159 G CA 0.650 45.738 45.100 -0.019 0.000 0.913 159 G HN 1.334 nan 8.290 nan 0.000 0.540 160 E N -1.053 118.960 120.200 -0.312 0.000 2.204 160 E HA -0.020 4.330 4.350 0.001 0.000 0.195 160 E C 0.428 176.817 176.600 -0.351 0.000 0.990 160 E CA 0.508 56.636 56.400 -0.453 0.000 0.821 160 E CB 0.077 29.314 29.700 -0.772 0.000 0.750 160 E HN 0.474 nan 8.360 nan 0.000 0.477 164 D N 2.310 122.695 120.400 -0.025 0.000 2.449 164 D HA 0.250 4.891 4.640 0.001 0.000 0.236 164 D C 0.070 176.189 176.300 -0.302 0.000 1.149 164 D CA 0.088 53.965 54.000 -0.206 0.000 0.878 164 D CB 0.392 41.022 40.800 -0.283 0.000 1.198 164 D HN 0.201 nan 8.370 nan 0.000 0.446 165 L N 2.347 123.317 121.223 -0.422 0.000 2.436 165 L HA 0.152 4.493 4.340 0.001 0.000 0.244 165 L C 0.823 177.423 176.870 -0.449 0.000 1.396 165 L CA 0.779 55.398 54.840 -0.370 0.000 1.217 165 L CB -1.004 40.853 42.059 -0.336 0.000 1.420 165 L HN 0.275 nan 8.230 nan 0.000 0.434 166 T N -1.808 112.539 114.554 -0.346 0.000 2.786 166 T HA 0.276 4.626 4.350 0.001 0.000 0.316 166 T C -0.751 173.861 174.700 -0.147 0.000 1.503 166 T CA -0.821 61.108 62.100 -0.286 0.000 1.019 166 T CB 1.114 69.819 68.868 -0.272 0.000 1.415 166 T HN 0.138 nan 8.240 nan 0.000 0.496 170 P HA -0.192 nan 4.420 nan 0.000 0.220 170 P C 0.228 177.569 177.300 0.068 0.000 1.144 170 P CA 1.471 64.599 63.100 0.047 0.000 0.800 170 P CB 0.412 32.134 31.700 0.037 0.000 0.772 171 E N -0.574 119.678 120.200 0.086 0.000 2.427 171 E HA 0.067 4.418 4.350 0.001 0.000 0.196 171 E C 0.726 177.418 176.600 0.154 0.000 1.028 171 E CA 0.278 56.759 56.400 0.135 0.000 0.864 171 E CB -0.353 29.450 29.700 0.172 0.000 0.813 171 E HN 0.351 nan 8.360 nan 0.000 0.514 172 L N -0.017 121.239 121.223 0.055 0.000 2.325 172 L HA 0.317 4.657 4.340 0.001 0.000 0.279 172 L C 0.978 177.845 176.870 -0.005 0.000 1.054 172 L CA -0.491 54.295 54.840 -0.089 0.000 0.804 172 L CB 1.125 43.087 42.059 -0.161 0.000 1.200 172 L HN 0.013 nan 8.230 nan 0.000 0.436 173 H N 1.097 120.084 119.070 -0.138 0.000 2.486 173 H HA 0.252 4.809 4.556 0.001 0.000 0.287 173 H C -0.089 175.278 175.328 0.064 0.000 1.010 173 H CA 0.589 56.626 56.048 -0.019 0.000 1.324 173 H CB 0.766 30.504 29.762 -0.040 0.000 1.446 173 H HN 0.681 nan 8.280 nan 0.000 0.537 174 E N -0.534 119.527 120.200 -0.232 0.000 2.380 174 E HA 0.223 4.573 4.350 0.001 0.000 0.281 174 E C -1.207 175.253 176.600 -0.232 0.000 0.999 174 E CA -0.785 55.483 56.400 -0.219 0.000 0.800 174 E CB 1.332 30.853 29.700 -0.299 0.000 1.228 174 E HN 0.214 nan 8.360 nan 0.000 0.436 175 R N 3.250 123.705 120.500 -0.076 0.000 2.886 175 R HA 0.271 4.611 4.340 0.001 0.000 0.306 175 R C -0.921 175.409 176.300 0.051 0.000 1.300 175 R CA -0.261 55.857 56.100 0.029 0.000 1.441 175 R CB 0.292 30.701 30.300 0.182 0.000 1.328 175 R HN 0.230 nan 8.270 nan 0.000 0.629 176 K N 1.457 121.699 120.400 -0.265 0.000 2.248 176 K HA 0.049 4.370 4.320 0.001 0.000 0.281 176 K C -0.714 175.862 176.600 -0.041 0.000 1.054 176 K CA -0.478 55.477 56.287 -0.553 0.000 0.903 176 K CB 1.039 32.874 32.500 -1.108 0.000 1.077 176 K HN 0.334 nan 8.250 nan 0.000 0.474 177 W N 5.509 126.752 121.300 -0.096 0.000 2.446 177 W HA 0.040 4.700 4.660 0.001 0.000 0.316 177 W C -1.036 175.533 176.519 0.082 0.000 1.376 177 W CA -0.132 57.118 57.345 -0.158 0.000 1.300 177 W CB 0.420 29.470 29.460 -0.683 0.000 1.351 177 W HN 0.577 nan 8.180 nan 0.000 0.530 178 E N 6.345 126.294 120.200 -0.419 0.000 2.283 178 E HA 0.109 4.459 4.350 0.001 0.000 0.258 178 E C 0.959 177.077 176.600 -0.803 0.000 0.893 178 E CA -0.564 55.498 56.400 -0.562 0.000 0.798 178 E CB 2.045 31.683 29.700 -0.103 0.000 1.242 178 E HN 0.503 nan 8.360 nan 0.000 0.414 179 I N 2.526 122.477 120.570 -1.031 0.000 2.145 179 I HA -0.375 3.795 4.170 0.001 0.000 0.244 179 I C 2.161 178.200 176.117 -0.130 0.000 1.075 179 I CA 1.806 62.760 61.300 -0.577 0.000 1.332 179 I CB -0.298 37.476 38.000 -0.377 0.000 1.033 179 I HN 0.694 nan 8.210 nan 0.000 0.410 180 D N 0.245 120.611 120.400 -0.057 0.000 2.309 180 D HA -0.157 4.484 4.640 0.001 0.000 0.212 180 D C 1.861 178.284 176.300 0.205 0.000 0.968 180 D CA 1.265 55.330 54.000 0.109 0.000 0.882 180 D CB -0.175 40.825 40.800 0.334 0.000 0.918 180 D HN 0.294 nan 8.370 nan 0.000 0.503 181 S N 0.405 116.203 115.700 0.163 0.000 2.399 181 S HA -0.029 4.442 4.470 0.001 0.000 0.231 181 S C 2.105 176.825 174.600 0.200 0.000 1.022 181 S CA 0.535 58.864 58.200 0.215 0.000 0.983 181 S CB -0.090 63.229 63.200 0.198 0.000 0.803 181 S HN 0.363 nan 8.310 nan 0.000 0.480 182 L N -0.067 121.261 121.223 0.175 0.000 2.446 182 L HA 0.064 4.404 4.340 0.001 0.000 0.219 182 L C 2.013 178.905 176.870 0.038 0.000 1.116 182 L CA 0.249 55.161 54.840 0.119 0.000 0.844 182 L CB -0.433 41.674 42.059 0.079 0.000 0.970 182 L HN 0.404 nan 8.230 nan 0.000 0.457 183 C N -1.208 118.030 119.300 -0.103 0.000 2.505 183 C HA -0.086 4.374 4.460 0.001 0.000 0.279 183 C C 2.620 177.391 174.990 -0.366 0.000 1.316 183 C CA -0.049 58.670 59.018 -0.498 0.000 1.720 183 C CB -0.587 26.276 27.740 -1.462 0.000 2.050 183 C HN 0.412 nan 8.230 nan 0.000 0.493 184 Y N 1.733 121.972 120.300 -0.101 0.000 2.151 184 Y HA -0.128 4.422 4.550 0.001 0.000 0.284 184 Y C -0.132 175.832 175.900 0.106 0.000 1.166 184 Y CA 2.127 60.285 58.100 0.096 0.000 1.163 184 Y CB -1.908 36.602 38.460 0.083 0.000 0.974 184 Y HN 0.339 nan 8.280 nan 0.000 0.511 185 P HA -0.142 nan 4.420 nan 0.000 0.217 185 P C 1.529 179.031 177.300 0.337 0.000 1.151 185 P CA 1.620 64.859 63.100 0.233 0.000 0.828 185 P CB -0.030 31.823 31.700 0.254 0.000 0.788 186 I N -0.860 119.917 120.570 0.346 0.000 2.252 186 I HA -0.225 3.946 4.170 0.001 0.000 0.245 186 I C 2.695 179.026 176.117 0.357 0.000 1.102 186 I CA 1.256 62.788 61.300 0.387 0.000 1.385 186 I CB -0.370 37.783 38.000 0.254 0.000 1.064 186 I HN -0.133 nan 8.210 nan 0.000 0.414 187 R N 0.971 121.634 120.500 0.273 0.000 2.083 187 R HA -0.227 4.114 4.340 0.001 0.000 0.237 187 R C 2.368 179.023 176.300 0.593 0.000 1.137 187 R CA 1.641 57.949 56.100 0.346 0.000 0.951 187 R CB -0.276 30.152 30.300 0.213 0.000 0.851 187 R HN 0.217 nan 8.270 nan 0.000 0.434 188 L N 0.633 122.169 121.223 0.522 0.000 1.994 188 L HA -0.050 4.291 4.340 0.001 0.000 0.208 188 L C 2.342 179.476 176.870 0.439 0.000 1.071 188 L CA 2.252 57.422 54.840 0.551 0.000 0.745 188 L CB -0.790 41.463 42.059 0.323 0.000 0.892 188 L HN 0.258 nan 8.230 nan 0.000 0.431 189 A N -1.496 121.521 122.820 0.327 0.000 1.940 189 A HA -0.317 4.004 4.320 0.001 0.000 0.219 189 A C 2.322 180.257 177.584 0.585 0.000 1.176 189 A CA 2.073 54.282 52.037 0.287 0.000 0.631 189 A CB -1.263 17.921 19.000 0.306 0.000 0.814 189 A HN 0.677 nan 8.150 nan 0.000 0.446 190 Y N -0.724 119.881 120.300 0.509 0.000 2.163 190 Y HA -0.238 4.312 4.550 0.001 0.000 0.288 190 Y C 2.444 178.667 175.900 0.538 0.000 1.136 190 Y CA 2.242 60.681 58.100 0.566 0.000 1.147 190 Y CB -0.538 38.178 38.460 0.427 0.000 0.987 190 Y HN 0.586 nan 8.280 nan 0.000 0.509 191 H N -1.513 117.864 119.070 0.513 0.000 2.353 191 H HA -0.272 4.284 4.556 0.001 0.000 0.300 191 H C 2.114 177.490 175.328 0.079 0.000 1.090 191 H CA 1.666 57.845 56.048 0.218 0.000 1.327 191 H CB -0.465 29.337 29.762 0.067 0.000 1.383 191 H HN 0.546 nan 8.280 nan 0.000 0.508 192 Y N 0.258 120.568 120.300 0.017 0.000 2.128 192 Y HA -0.307 4.244 4.550 0.001 0.000 0.284 192 Y C 2.492 178.370 175.900 -0.037 0.000 1.154 192 Y CA 2.193 60.230 58.100 -0.106 0.000 1.149 192 Y CB -0.793 37.635 38.460 -0.052 0.000 0.976 192 Y HN 0.387 nan 8.280 nan 0.000 0.505 193 W N 1.943 123.261 121.300 0.030 0.000 2.355 193 W HA -0.162 4.499 4.660 0.001 0.000 0.309 193 W C 1.982 178.392 176.519 -0.181 0.000 1.206 193 W CA 2.122 59.446 57.345 -0.035 0.000 1.284 193 W CB -0.452 29.155 29.460 0.245 0.000 1.145 193 W HN -0.138 nan 8.180 nan 0.000 0.502 194 K N -0.200 119.910 120.400 -0.485 0.000 2.147 194 K HA -0.081 4.240 4.320 0.001 0.000 0.205 194 K C 1.906 178.224 176.600 -0.470 0.000 1.049 194 K CA 1.881 57.744 56.287 -0.706 0.000 0.936 194 K CB -0.918 31.250 32.500 -0.554 0.000 0.722 194 K HN 0.231 nan 8.250 nan 0.000 0.446 195 T N 0.380 114.688 114.554 -0.409 0.000 2.852 195 T HA -0.072 4.279 4.350 0.001 0.000 0.256 195 T C 1.977 176.450 174.700 -0.378 0.000 1.038 195 T CA 1.868 63.733 62.100 -0.392 0.000 1.141 195 T CB -0.092 68.467 68.868 -0.514 0.000 0.869 195 T HN 0.464 nan 8.240 nan 0.000 0.439 196 T N -1.547 112.724 114.554 -0.472 0.000 3.037 196 T HA 0.403 4.754 4.350 0.001 0.000 0.252 196 T C 1.923 176.440 174.700 -0.305 0.000 1.073 196 T CA 0.955 62.802 62.100 -0.422 0.000 1.091 196 T CB -0.013 68.471 68.868 -0.640 0.000 0.935 196 T HN 0.512 nan 8.240 nan 0.000 0.488 197 G N 1.600 110.214 108.800 -0.310 0.000 2.176 197 G HA2 -0.245 3.716 3.960 0.001 0.000 0.253 197 G HA3 -0.245 3.716 3.960 0.001 0.000 0.253 197 G C -0.153 174.771 174.900 0.040 0.000 0.979 197 G CA 0.130 45.116 45.100 -0.189 0.000 0.641 197 G HN 0.795 nan 8.290 nan 0.000 0.530 198 D N 0.763 121.163 120.400 0.000 0.000 2.338 198 D HA 0.617 5.258 4.640 0.001 0.000 0.255 198 D C 1.001 177.474 176.300 0.288 0.000 1.237 198 D CA 0.534 54.603 54.000 0.114 0.000 0.883 198 D CB 0.623 41.450 40.800 0.046 0.000 1.087 198 D HN 0.562 nan 8.370 nan 0.000 0.485 199 A N 3.000 125.983 122.820 0.271 0.000 2.460 199 A HA 0.107 4.428 4.320 0.001 0.000 0.258 199 A C 1.731 179.346 177.584 0.052 0.000 1.300 199 A CA 0.233 52.388 52.037 0.197 0.000 0.913 199 A CB -0.342 18.789 19.000 0.219 0.000 1.031 199 A HN 0.522 nan 8.150 nan 0.000 0.512 200 S N -0.121 115.600 115.700 0.035 0.000 2.515 200 S HA -0.099 4.371 4.470 0.001 0.000 0.231 200 S C 1.539 176.097 174.600 -0.069 0.000 0.987 200 S CA 1.179 59.387 58.200 0.013 0.000 0.936 200 S CB -0.953 62.270 63.200 0.038 0.000 0.766 200 S HN 0.998 nan 8.310 nan 0.000 0.528 201 V N -2.835 116.927 119.914 -0.253 0.000 3.306 201 V HA 0.355 4.476 4.120 0.001 0.000 0.264 201 V C 0.568 176.460 176.094 -0.337 0.000 1.149 201 V CA 0.254 62.329 62.300 -0.375 0.000 1.143 201 V CB -1.388 30.047 31.823 -0.647 0.000 0.767 201 V HN 0.360 nan 8.190 nan 0.000 0.476 202 F N 1.563 121.453 119.950 -0.101 0.000 2.759 202 F HA 0.635 5.162 4.527 0.001 0.000 0.322 202 F C 1.036 176.900 175.800 0.108 0.000 1.199 202 F CA -0.367 57.485 58.000 -0.247 0.000 1.272 202 F CB -0.198 38.416 39.000 -0.644 0.000 1.467 202 F HN 0.123 nan 8.300 nan 0.000 0.561 203 S N -0.241 115.644 115.700 0.308 0.000 2.505 203 S HA 0.171 4.641 4.470 0.001 0.000 0.273 203 S C 1.522 176.260 174.600 0.230 0.000 1.123 203 S CA -0.463 57.876 58.200 0.232 0.000 1.006 203 S CB 0.480 63.764 63.200 0.140 0.000 1.243 203 S HN 0.368 nan 8.310 nan 0.000 0.498 204 D N 0.810 121.289 120.400 0.130 0.000 2.133 204 D HA -0.136 4.504 4.640 0.001 0.000 0.195 204 D C 1.705 178.038 176.300 0.055 0.000 0.997 204 D CA 1.425 55.467 54.000 0.070 0.000 0.840 204 D CB -0.394 40.433 40.800 0.045 0.000 0.947 204 D HN 0.448 nan 8.370 nan 0.000 0.452 205 E N 0.847 121.110 120.200 0.105 0.000 2.051 205 E HA -0.150 4.201 4.350 0.001 0.000 0.192 205 E C 1.891 178.530 176.600 0.064 0.000 0.991 205 E CA 0.915 57.376 56.400 0.101 0.000 0.799 205 E CB -0.454 29.350 29.700 0.172 0.000 0.748 205 E HN 0.516 nan 8.360 nan 0.000 0.449 206 W N 0.773 122.026 121.300 -0.077 0.000 2.358 206 W HA -0.199 4.462 4.660 0.001 0.000 0.303 206 W C 1.385 177.718 176.519 -0.309 0.000 1.208 206 W CA 0.974 58.085 57.345 -0.389 0.000 1.274 206 W CB -0.476 28.900 29.460 -0.141 0.000 1.138 206 W HN 0.092 nan 8.180 nan 0.000 0.515 207 L N 0.739 121.717 121.223 -0.408 0.000 2.083 207 L HA -0.274 4.067 4.340 0.001 0.000 0.209 207 L C 2.941 179.535 176.870 -0.460 0.000 1.083 207 L CA 1.910 56.424 54.840 -0.542 0.000 0.752 207 L CB -0.915 41.014 42.059 -0.217 0.000 0.899 207 L HN 0.141 nan 8.230 nan 0.000 0.433 208 Q N -0.338 119.281 119.800 -0.302 0.000 2.083 208 Q HA -0.159 4.182 4.340 0.001 0.000 0.198 208 Q C 2.315 178.135 176.000 -0.299 0.000 0.969 208 Q CA 1.330 56.989 55.803 -0.239 0.000 0.838 208 Q CB 0.031 28.689 28.738 -0.134 0.000 0.900 208 Q HN 0.508 nan 8.270 nan 0.000 0.436 209 A N 0.872 123.483 122.820 -0.347 0.000 1.877 209 A HA -0.189 4.131 4.320 0.001 0.000 0.216 209 A C 1.958 179.249 177.584 -0.488 0.000 1.186 209 A CA 1.349 53.173 52.037 -0.354 0.000 0.620 209 A CB -0.689 18.108 19.000 -0.337 0.000 0.822 209 A HN 0.500 nan 8.150 nan 0.000 0.443 210 I N -0.068 120.036 120.570 -0.777 0.000 2.361 210 I HA -0.166 4.004 4.170 0.001 0.000 0.251 210 I C 2.499 178.291 176.117 -0.542 0.000 1.133 210 I CA 1.286 62.103 61.300 -0.805 0.000 1.413 210 I CB -0.418 36.788 38.000 -1.322 0.000 1.073 210 I HN 0.281 nan 8.210 nan 0.000 0.424 211 A N 0.091 122.629 122.820 -0.471 0.000 1.930 211 A HA -0.171 4.150 4.320 0.001 0.000 0.217 211 A C 2.126 179.534 177.584 -0.293 0.000 1.175 211 A CA 1.691 53.529 52.037 -0.331 0.000 0.627 211 A CB -0.773 18.065 19.000 -0.271 0.000 0.815 211 A HN 0.525 nan 8.150 nan 0.000 0.443 212 N N 0.101 118.619 118.700 -0.303 0.000 2.270 212 N HA -0.092 4.648 4.740 0.001 0.000 0.181 212 N C 1.722 177.012 175.510 -0.367 0.000 1.016 212 N CA 1.408 54.290 53.050 -0.281 0.000 0.870 212 N CB -0.256 38.091 38.487 -0.234 0.000 0.979 212 N HN 0.262 nan 8.380 nan 0.000 0.431 213 V N 1.784 121.432 119.914 -0.442 0.000 2.343 213 V HA -0.167 3.953 4.120 0.001 0.000 0.247 213 V C 2.424 178.087 176.094 -0.717 0.000 1.051 213 V CA 1.168 63.069 62.300 -0.666 0.000 1.036 213 V CB -0.419 30.994 31.823 -0.683 0.000 0.654 213 V HN 0.221 nan 8.190 nan 0.000 0.451 214 L N -0.201 120.757 121.223 -0.442 0.000 2.056 214 L HA -0.194 4.146 4.340 0.001 0.000 0.207 214 L C 2.608 179.383 176.870 -0.158 0.000 1.078 214 L CA 1.936 56.631 54.840 -0.242 0.000 0.749 214 L CB -0.624 41.325 42.059 -0.184 0.000 0.901 214 L HN 0.312 nan 8.230 nan 0.000 0.433 215 K N -0.250 120.032 120.400 -0.196 0.000 2.026 215 K HA -0.177 4.144 4.320 0.001 0.000 0.208 215 K C 1.980 178.488 176.600 -0.153 0.000 1.048 215 K CA 1.975 58.175 56.287 -0.145 0.000 0.929 215 K CB -0.057 32.351 32.500 -0.154 0.000 0.713 215 K HN 0.218 nan 8.250 nan 0.000 0.439 216 T N 1.032 115.416 114.554 -0.284 0.000 2.777 216 T HA -0.083 4.268 4.350 0.001 0.000 0.266 216 T C 1.574 176.220 174.700 -0.089 0.000 1.040 216 T CA 1.022 62.875 62.100 -0.412 0.000 1.141 216 T CB -0.239 68.154 68.868 -0.793 0.000 0.868 216 T HN 0.102 nan 8.240 nan 0.000 0.444 217 F N 1.867 121.739 119.950 -0.130 0.000 2.102 217 F HA 0.029 4.556 4.527 0.001 0.000 0.298 217 F C 2.295 178.097 175.800 0.005 0.000 1.105 217 F CA 0.653 58.657 58.000 0.008 0.000 1.239 217 F CB -0.820 38.182 39.000 0.003 0.000 0.991 217 F HN 0.147 nan 8.300 nan 0.000 0.474 218 K N 0.134 120.636 120.400 0.169 0.000 2.057 218 K HA -0.190 4.131 4.320 0.001 0.000 0.207 218 K C 1.925 178.570 176.600 0.075 0.000 1.049 218 K CA 1.635 57.973 56.287 0.085 0.000 0.931 218 K CB -0.271 32.249 32.500 0.033 0.000 0.714 218 K HN 0.294 nan 8.250 nan 0.000 0.440 219 E N 0.482 120.720 120.200 0.063 0.000 2.085 219 E HA -0.188 4.163 4.350 0.001 0.000 0.194 219 E C 1.760 178.436 176.600 0.125 0.000 0.994 219 E CA 0.873 57.321 56.400 0.080 0.000 0.801 219 E CB 0.097 29.851 29.700 0.090 0.000 0.743 219 E HN 0.210 nan 8.360 nan 0.000 0.453 220 Q N 0.233 120.130 119.800 0.162 0.000 2.466 220 Q HA -0.031 4.309 4.340 0.001 0.000 0.210 220 Q C 1.264 177.417 176.000 0.255 0.000 0.961 220 Q CA 0.576 56.529 55.803 0.249 0.000 0.953 220 Q CB 0.316 29.290 28.738 0.392 0.000 1.011 220 Q HN 0.435 nan 8.270 nan 0.000 0.516 221 Q N 0.110 120.013 119.800 0.172 0.000 2.432 221 Q HA 0.081 4.422 4.340 0.001 0.000 0.205 221 Q C -0.271 175.824 176.000 0.157 0.000 0.945 221 Q CA -0.146 55.743 55.803 0.142 0.000 0.924 221 Q CB 0.328 29.091 28.738 0.042 0.000 1.016 221 Q HN 0.239 nan 8.270 nan 0.000 0.503 222 R N 0.459 121.037 120.500 0.130 0.000 3.251 222 R HA -0.241 4.100 4.340 0.001 0.000 0.249 222 R C 0.283 176.611 176.300 0.047 0.000 0.949 222 R CA 0.542 56.695 56.100 0.088 0.000 0.645 222 R CB -1.222 29.139 30.300 0.101 0.000 1.065 222 R HN 0.294 nan 8.270 nan 0.000 0.452 223 K N -0.076 120.341 120.400 0.027 0.000 2.137 223 K HA -0.044 4.277 4.320 0.001 0.000 0.202 223 K C 1.139 177.732 176.600 -0.011 0.000 1.052 223 K CA 0.993 57.280 56.287 0.001 0.000 0.961 223 K CB 0.163 32.659 32.500 -0.007 0.000 0.741 223 K HN 0.181 nan 8.250 nan 0.000 0.452 224 D N 1.114 121.508 120.400 -0.010 0.000 2.183 224 D HA -0.058 4.583 4.640 0.001 0.000 0.205 224 D C -0.071 176.208 176.300 -0.035 0.000 0.962 224 D CA 1.127 55.115 54.000 -0.020 0.000 0.849 224 D CB 0.128 40.919 40.800 -0.016 0.000 0.978 224 D HN 0.307 nan 8.370 nan 0.000 0.488 225 D N -1.538 118.837 120.400 -0.042 0.000 2.947 225 D HA 0.346 4.987 4.640 0.001 0.000 0.224 225 D C 0.220 176.466 176.300 -0.089 0.000 1.230 225 D CA -0.809 53.142 54.000 -0.080 0.000 0.871 225 D CB 1.417 42.148 40.800 -0.115 0.000 1.671 225 D HN -0.110 nan 8.370 nan 0.000 0.507 226 A N 1.948 124.704 122.820 -0.106 0.000 2.178 226 A HA -0.150 4.171 4.320 0.001 0.000 0.218 226 A C 1.412 178.899 177.584 -0.162 0.000 1.157 226 A CA 1.200 53.184 52.037 -0.089 0.000 0.689 226 A CB -0.276 18.685 19.000 -0.066 0.000 0.787 226 A HN 0.548 nan 8.150 nan 0.000 0.465 227 K N -1.810 118.382 120.400 -0.346 0.000 2.786 227 K HA 0.482 4.802 4.320 0.001 0.000 0.224 227 K C 0.989 177.445 176.600 -0.240 0.000 1.089 227 K CA 0.396 56.278 56.287 -0.675 0.000 1.162 227 K CB -0.153 31.370 32.500 -1.629 0.000 1.585 227 K HN 0.591 nan 8.250 nan 0.000 0.466 228 G N 0.627 109.285 108.800 -0.237 0.000 2.498 228 G HA2 -0.136 3.824 3.960 0.001 0.000 0.651 228 G HA3 -0.136 3.824 3.960 0.001 0.000 0.651 228 G C -2.311 172.719 174.900 0.215 0.000 1.284 228 G CA -0.324 44.806 45.100 0.051 0.000 0.950 228 G HN 0.177 nan 8.290 nan 0.000 0.511 229 P HA 0.033 nan 4.420 nan 0.000 0.225 229 P C 0.345 177.676 177.300 0.052 0.000 1.156 229 P CA 1.070 64.250 63.100 0.135 0.000 0.787 229 P CB 0.197 31.975 31.700 0.130 0.000 0.802 230 Y N 1.479 121.678 120.300 -0.168 0.000 2.335 230 Y HA 0.498 5.049 4.550 0.001 0.000 0.339 230 Y C 0.201 176.030 175.900 -0.119 0.000 0.987 230 Y CA -0.949 56.927 58.100 -0.374 0.000 1.140 230 Y CB 0.836 38.742 38.460 -0.922 0.000 1.173 230 Y HN -0.259 nan 8.280 nan 0.000 0.486 231 R N 6.187 126.186 120.500 -0.835 0.000 2.673 231 R HA 0.556 4.896 4.340 0.001 0.000 0.281 231 R C -2.494 173.328 176.300 -0.797 0.000 0.991 231 R CA -0.708 54.835 56.100 -0.928 0.000 0.896 231 R CB 1.452 31.050 30.300 -1.171 0.000 1.201 231 R HN 0.698 nan 8.270 nan 0.000 0.457 232 F N 2.574 122.113 119.950 -0.685 0.000 2.604 232 F HA 0.408 4.935 4.527 0.001 0.000 0.316 232 F C -1.503 174.176 175.800 -0.202 0.000 1.136 232 F CA -0.156 57.607 58.000 -0.394 0.000 0.989 232 F CB 2.062 40.951 39.000 -0.185 0.000 1.258 232 F HN 0.521 nan 8.300 nan 0.000 0.451 233 Q N 4.744 124.169 119.800 -0.625 0.000 2.462 233 Q HA 0.575 4.916 4.340 0.001 0.000 0.285 233 Q C -1.665 173.987 176.000 -0.580 0.000 1.035 233 Q CA -1.320 54.279 55.803 -0.340 0.000 0.799 233 Q CB 3.764 32.358 28.738 -0.241 0.000 1.452 233 Q HN 0.755 nan 8.270 nan 0.000 0.404 234 R N 0.937 121.293 120.500 -0.241 0.000 2.566 234 R HA 0.287 4.628 4.340 0.001 0.000 0.271 234 R C -1.699 174.564 176.300 -0.061 0.000 1.071 234 R CA -0.669 55.318 56.100 -0.189 0.000 0.915 234 R CB 1.717 31.939 30.300 -0.130 0.000 1.228 234 R HN 0.517 nan 8.270 nan 0.000 0.449 235 K N 3.130 123.508 120.400 -0.036 0.000 2.262 235 K HA 0.156 4.477 4.320 0.001 0.000 0.288 235 K C -1.205 175.417 176.600 0.036 0.000 1.090 235 K CA 0.281 56.567 56.287 -0.001 0.000 0.918 235 K CB 0.833 33.333 32.500 0.000 0.000 1.139 235 K HN 0.633 nan 8.250 nan 0.000 0.462 236 T N 1.057 115.631 114.554 0.034 0.000 2.792 236 T HA 0.133 4.483 4.350 0.001 0.000 0.303 236 T C 0.225 174.947 174.700 0.037 0.000 1.310 236 T CA -0.683 61.447 62.100 0.050 0.000 1.007 236 T CB 1.241 70.137 68.868 0.047 0.000 1.335 236 T HN 0.661 nan 8.240 nan 0.000 0.504 237 E N 1.273 121.495 120.200 0.036 0.000 2.474 237 E HA 0.093 4.444 4.350 0.001 0.000 0.194 237 E C 0.185 176.796 176.600 0.018 0.000 1.041 237 E CA -0.069 56.345 56.400 0.023 0.000 0.874 237 E CB 0.180 29.890 29.700 0.018 0.000 0.914 237 E HN 0.454 nan 8.360 nan 0.000 0.498 238 R N 1.158 121.672 120.500 0.023 0.000 2.235 238 R HA 0.403 4.743 4.340 0.001 0.000 0.338 238 R C 0.975 177.296 176.300 0.035 0.000 1.087 238 R CA 0.342 56.452 56.100 0.017 0.000 0.948 238 R CB 1.027 31.330 30.300 0.005 0.000 1.099 238 R HN 0.109 nan 8.270 nan 0.000 0.483 239 A N 4.100 126.939 122.820 0.032 0.000 1.971 239 A HA -0.179 4.142 4.320 0.001 0.000 0.222 239 A C 1.574 179.194 177.584 0.060 0.000 1.182 239 A CA 1.422 53.483 52.037 0.040 0.000 0.649 239 A CB -0.309 18.710 19.000 0.031 0.000 0.818 239 A HN 0.665 nan 8.150 nan 0.000 0.458 240 L N -0.841 120.425 121.223 0.071 0.000 2.611 240 L HA 0.088 4.428 4.340 0.001 0.000 0.229 240 L C 0.444 177.440 176.870 0.210 0.000 1.137 240 L CA 0.069 54.974 54.840 0.108 0.000 0.901 240 L CB -0.132 41.987 42.059 0.100 0.000 1.098 240 L HN 0.163 nan 8.230 nan 0.000 0.456 241 D N -0.085 120.419 120.400 0.174 0.000 2.368 241 D HA 0.133 4.774 4.640 0.001 0.000 0.218 241 D C 0.456 176.948 176.300 0.320 0.000 1.112 241 D CA 0.434 54.549 54.000 0.191 0.000 0.834 241 D CB 0.781 41.605 40.800 0.039 0.000 0.953 241 D HN 0.174 nan 8.370 nan 0.000 0.505 245 N N 1.372 120.108 118.700 0.059 0.000 2.725 245 N HA -0.170 4.570 4.740 0.001 0.000 0.251 245 N C -0.212 175.382 175.510 0.139 0.000 1.031 245 N CA 1.461 54.578 53.050 0.111 0.000 0.720 245 N CB -1.102 37.475 38.487 0.151 0.000 0.930 245 N HN 1.006 nan 8.380 nan 0.000 0.543 246 D N -1.444 118.979 120.400 0.039 0.000 2.981 246 D HA -0.184 4.456 4.640 0.001 0.000 0.223 246 D C 1.034 177.168 176.300 -0.276 0.000 1.151 246 D CA 2.625 56.598 54.000 -0.044 0.000 0.827 246 D CB -1.348 39.497 40.800 0.074 0.000 1.101 246 D HN 0.941 nan 8.370 nan 0.000 0.426 247 G N -2.300 106.359 108.800 -0.234 0.000 2.176 247 G HA2 -0.338 3.622 3.960 0.001 0.000 0.232 247 G HA3 -0.338 3.622 3.960 0.001 0.000 0.232 247 G C 0.817 175.455 174.900 -0.436 0.000 0.986 247 G CA 0.349 45.227 45.100 -0.371 0.000 0.643 247 G HN 0.392 nan 8.290 nan 0.000 0.522 248 W N 0.682 121.988 121.300 0.011 0.000 3.114 248 W HA 0.479 5.139 4.660 0.001 0.000 0.279 248 W C 1.614 178.154 176.519 0.034 0.000 1.277 248 W CA 0.754 58.114 57.345 0.024 0.000 1.630 248 W CB 0.498 29.968 29.460 0.016 0.000 1.087 248 W HN 1.128 nan 8.180 nan 0.000 0.637 249 G N 1.281 110.188 108.800 0.179 0.000 2.796 249 G HA2 -0.263 3.698 3.960 0.001 0.000 0.571 249 G HA3 -0.263 3.698 3.960 0.001 0.000 0.571 249 G C -0.477 174.485 174.900 0.103 0.000 1.370 249 G CA -0.803 44.353 45.100 0.093 0.000 0.856 249 G HN 0.228 nan 8.290 nan 0.000 0.538 250 N N 2.354 121.089 118.700 0.058 0.000 2.492 250 N HA 0.382 5.123 4.740 0.001 0.000 0.262 250 N C -1.828 173.733 175.510 0.084 0.000 1.202 250 N CA -0.529 52.565 53.050 0.073 0.000 0.926 250 N CB 0.770 39.311 38.487 0.090 0.000 1.078 250 N HN 0.540 nan 8.380 nan 0.000 0.454 251 P HA -0.027 nan 4.420 nan 0.000 0.268 251 P C -0.712 176.732 177.300 0.241 0.000 1.208 251 P CA -0.034 63.153 63.100 0.146 0.000 0.777 251 P CB 0.714 32.493 31.700 0.132 0.000 0.875 252 V N -1.529 118.493 119.914 0.179 0.000 2.962 252 V HA 0.554 4.675 4.120 0.001 0.000 0.313 252 V C -0.371 175.625 176.094 -0.163 0.000 1.099 252 V CA -1.255 61.022 62.300 -0.040 0.000 0.971 252 V CB 2.095 33.554 31.823 -0.606 0.000 1.028 252 V HN 0.396 nan 8.190 nan 0.000 0.430 253 K N 3.940 124.049 120.400 -0.485 0.000 2.253 253 K HA 0.486 4.807 4.320 0.001 0.000 0.277 253 K C -2.407 174.104 176.600 -0.147 0.000 1.053 253 K CA -2.262 53.653 56.287 -0.620 0.000 0.892 253 K CB 1.500 33.379 32.500 -1.036 0.000 1.102 253 K HN 0.648 nan 8.250 nan 0.000 0.469 254 P HA -0.045 nan 4.420 nan 0.000 0.252 254 P C 0.533 177.752 177.300 -0.136 0.000 1.635 254 P CA 0.100 63.193 63.100 -0.011 0.000 1.206 254 P CB -0.152 31.536 31.700 -0.020 0.000 1.911 255 V N -1.232 118.520 119.914 -0.271 0.000 3.649 255 V HA 0.393 4.514 4.120 0.001 0.000 0.275 255 V C 1.487 177.400 176.094 -0.301 0.000 1.281 255 V CA 0.844 62.924 62.300 -0.367 0.000 1.143 255 V CB -0.682 30.634 31.823 -0.846 0.000 0.892 255 V HN 0.495 nan 8.190 nan 0.000 0.441 256 G N 0.083 108.689 108.800 -0.322 0.000 2.255 256 G HA2 -0.168 3.793 3.960 0.001 0.000 0.196 256 G HA3 -0.168 3.793 3.960 0.001 0.000 0.196 256 G C -0.039 174.635 174.900 -0.376 0.000 0.998 256 G CA -0.032 44.911 45.100 -0.261 0.000 0.656 256 G HN 0.462 nan 8.290 nan 0.000 0.490 257 L N 1.090 121.885 121.223 -0.713 0.000 2.466 257 L HA 0.581 4.922 4.340 0.001 0.000 0.257 257 L C 0.835 177.362 176.870 -0.572 0.000 1.189 257 L CA -0.657 53.680 54.840 -0.838 0.000 0.813 257 L CB 0.771 41.970 42.059 -1.432 0.000 1.118 257 L HN 0.066 nan 8.230 nan 0.000 0.471 258 I N 1.201 121.612 120.570 -0.265 0.000 2.336 258 I HA 0.324 4.495 4.170 0.001 0.000 0.292 258 I C 0.323 176.638 176.117 0.330 0.000 0.991 258 I CA -0.369 60.948 61.300 0.029 0.000 1.227 258 I CB 1.630 39.536 38.000 -0.156 0.000 1.366 258 I HN 0.594 nan 8.210 nan 0.000 0.466 259 A N 4.659 127.774 122.820 0.493 0.000 2.388 259 A HA 0.480 4.800 4.320 0.001 0.000 0.257 259 A C 0.046 177.840 177.584 0.351 0.000 1.095 259 A CA -0.146 52.131 52.037 0.400 0.000 0.791 259 A CB 0.687 19.848 19.000 0.268 0.000 1.029 259 A HN 0.622 nan 8.150 nan 0.000 0.489 260 S N 1.293 117.056 115.700 0.105 0.000 2.596 260 S HA 0.510 4.980 4.470 0.001 0.000 0.318 260 S C 0.943 175.463 174.600 -0.134 0.000 1.097 260 S CA -0.026 58.055 58.200 -0.199 0.000 1.080 260 S CB 1.008 64.034 63.200 -0.291 0.000 0.991 260 S HN 1.340 nan 8.310 nan 0.000 0.471 261 A N 4.787 127.571 122.820 -0.060 0.000 1.902 261 A HA 0.231 4.551 4.320 0.001 0.000 0.217 261 A C 0.183 177.472 177.584 -0.492 0.000 1.181 261 A CA 1.193 53.175 52.037 -0.090 0.000 0.623 261 A CB -0.289 18.867 19.000 0.260 0.000 0.818 261 A HN 0.706 nan 8.150 nan 0.000 0.443 262 F N -1.976 117.895 119.950 -0.132 0.000 2.593 262 F HA 0.599 5.127 4.527 0.001 0.000 0.320 262 F C 0.572 176.304 175.800 -0.115 0.000 1.060 262 F CA -0.979 56.959 58.000 -0.103 0.000 0.940 262 F CB 1.609 40.544 39.000 -0.109 0.000 1.268 262 F HN -0.082 nan 8.300 nan 0.000 0.475 263 R N 1.745 122.337 120.500 0.153 0.000 2.553 263 R HA 0.313 4.654 4.340 0.001 0.000 0.263 263 R C -1.812 174.569 176.300 0.134 0.000 1.066 263 R CA -1.621 54.540 56.100 0.101 0.000 1.135 263 R CB 0.356 30.740 30.300 0.140 0.000 1.148 263 R HN 0.302 nan 8.270 nan 0.000 0.558 264 P HA -0.139 nan 4.420 nan 0.000 0.236 264 P C 0.388 177.793 177.300 0.174 0.000 1.172 264 P CA 1.153 64.369 63.100 0.193 0.000 0.759 264 P CB 0.179 32.031 31.700 0.252 0.000 0.843 265 S N -2.058 113.699 115.700 0.095 0.000 2.575 265 S HA 0.077 4.547 4.470 0.001 0.000 0.215 265 S C 0.640 175.260 174.600 0.034 0.000 0.966 265 S CA -0.003 58.186 58.200 -0.018 0.000 0.911 265 S CB -0.636 62.487 63.200 -0.128 0.000 0.780 265 S HN -0.057 nan 8.310 nan 0.000 0.514 266 D N 0.663 121.154 120.400 0.152 0.000 3.006 266 D HA -0.101 4.540 4.640 0.001 0.000 0.205 266 D C -1.160 175.306 176.300 0.276 0.000 1.075 266 D CA 1.298 55.408 54.000 0.183 0.000 1.000 266 D CB -1.586 39.333 40.800 0.197 0.000 1.097 266 D HN 0.493 nan 8.370 nan 0.000 0.426 267 D N 0.078 120.667 120.400 0.314 0.000 2.225 267 D HA 0.554 5.195 4.640 0.001 0.000 0.249 267 D C 0.662 177.156 176.300 0.322 0.000 1.052 267 D CA -0.130 54.066 54.000 0.326 0.000 0.909 267 D CB 1.082 42.008 40.800 0.210 0.000 1.186 267 D HN 0.170 nan 8.370 nan 0.000 0.431 268 A N 1.450 124.392 122.820 0.204 0.000 2.498 268 A HA 0.381 4.702 4.320 0.001 0.000 0.239 268 A C 0.753 178.253 177.584 -0.141 0.000 1.068 268 A CA -0.259 51.625 52.037 -0.255 0.000 0.766 268 A CB -0.148 18.674 19.000 -0.296 0.000 1.003 268 A HN 0.562 nan 8.150 nan 0.000 0.497 269 T N 0.039 114.469 114.554 -0.206 0.000 2.904 269 T HA 0.395 4.746 4.350 0.001 0.000 0.290 269 T C 1.025 175.645 174.700 -0.133 0.000 1.018 269 T CA 0.236 62.274 62.100 -0.104 0.000 1.075 269 T CB 1.044 69.853 68.868 -0.098 0.000 0.986 269 T HN 0.498 nan 8.240 nan 0.000 0.523 270 T N 0.615 115.072 114.554 -0.162 0.000 2.901 270 T HA 0.215 4.566 4.350 0.001 0.000 0.252 270 T C -0.028 174.442 174.700 -0.383 0.000 1.035 270 T CA 0.661 62.549 62.100 -0.354 0.000 1.142 270 T CB -0.245 68.280 68.868 -0.571 0.000 0.869 270 T HN 0.631 nan 8.240 nan 0.000 0.442 271 F N 1.550 121.509 119.950 0.014 0.000 2.449 271 F HA 0.366 4.893 4.527 0.001 0.000 0.342 271 F C 1.329 177.081 175.800 -0.081 0.000 1.127 271 F CA -1.074 56.910 58.000 -0.027 0.000 0.975 271 F CB 1.712 40.730 39.000 0.031 0.000 1.146 271 F HN -0.113 nan 8.300 nan 0.000 0.444 272 Q N 1.969 121.762 119.800 -0.011 0.000 2.291 272 Q HA -0.097 4.244 4.340 0.001 0.000 0.206 272 Q C 0.028 176.010 176.000 -0.029 0.000 0.976 272 Q CA 0.995 56.742 55.803 -0.093 0.000 0.875 272 Q CB -0.031 28.624 28.738 -0.137 0.000 0.927 272 Q HN 0.446 nan 8.270 nan 0.000 0.450 273 F N 1.420 121.395 119.950 0.043 0.000 2.651 273 F HA 0.148 4.676 4.527 0.001 0.000 0.347 273 F C 0.371 176.132 175.800 -0.065 0.000 1.284 273 F CA -0.772 57.212 58.000 -0.028 0.000 1.175 273 F CB -0.422 38.551 39.000 -0.045 0.000 1.542 273 F HN 0.020 nan 8.300 nan 0.000 0.661 274 L N 3.271 124.517 121.223 0.038 0.000 2.530 274 L HA 0.018 4.359 4.340 0.001 0.000 0.273 274 L C 1.214 178.006 176.870 -0.131 0.000 1.141 274 L CA -0.109 54.640 54.840 -0.152 0.000 0.905 274 L CB 0.792 42.727 42.059 -0.206 0.000 1.202 274 L HN 0.394 nan 8.230 nan 0.000 0.473 275 V N 6.633 126.471 119.914 -0.127 0.000 2.255 275 V HA -0.170 3.951 4.120 0.001 0.000 0.247 275 V C -0.519 175.616 176.094 0.069 0.000 1.051 275 V CA 1.888 64.175 62.300 -0.021 0.000 1.018 275 V CB -1.550 30.329 31.823 0.094 0.000 0.641 275 V HN 0.772 nan 8.190 nan 0.000 0.445 276 P HA -0.115 nan 4.420 nan 0.000 0.215 276 P C 1.834 179.188 177.300 0.090 0.000 1.153 276 P CA 1.748 64.897 63.100 0.082 0.000 0.853 276 P CB -0.080 31.639 31.700 0.032 0.000 0.788 277 S N -0.456 115.250 115.700 0.011 0.000 2.402 277 S HA -0.072 4.398 4.470 0.001 0.000 0.229 277 S C 1.938 176.526 174.600 -0.020 0.000 1.021 277 S CA 0.779 59.000 58.200 0.036 0.000 0.974 277 S CB -0.847 62.320 63.200 -0.055 0.000 0.800 277 S HN 0.238 nan 8.310 nan 0.000 0.484 278 N N 0.411 119.057 118.700 -0.089 0.000 2.188 278 N HA 0.003 4.743 4.740 0.001 0.000 0.184 278 N C 1.317 176.724 175.510 -0.172 0.000 1.018 278 N CA 0.926 53.857 53.050 -0.199 0.000 0.858 278 N CB -0.228 38.101 38.487 -0.263 0.000 0.989 278 N HN 0.310 nan 8.380 nan 0.000 0.426 279 F N 0.611 120.500 119.950 -0.101 0.000 2.134 279 F HA -0.126 4.402 4.527 0.001 0.000 0.299 279 F C 2.156 177.958 175.800 0.004 0.000 1.097 279 F CA 0.755 58.701 58.000 -0.090 0.000 1.264 279 F CB -0.468 38.447 39.000 -0.142 0.000 1.001 279 F HN -0.004 nan 8.300 nan 0.000 0.479 280 F N 0.617 120.578 119.950 0.018 0.000 2.216 280 F HA -0.080 4.447 4.527 0.001 0.000 0.300 280 F C 2.279 178.034 175.800 -0.075 0.000 1.085 280 F CA 0.886 58.842 58.000 -0.074 0.000 1.326 280 F CB -1.089 37.831 39.000 -0.134 0.000 1.027 280 F HN -0.061 nan 8.300 nan 0.000 0.497 281 A N -0.334 122.461 122.820 -0.041 0.000 1.898 281 A HA -0.092 4.229 4.320 0.001 0.000 0.216 281 A C 2.431 179.975 177.584 -0.067 0.000 1.181 281 A CA 1.747 53.687 52.037 -0.163 0.000 0.620 281 A CB -1.255 17.489 19.000 -0.427 0.000 0.819 281 A HN 0.187 nan 8.150 nan 0.000 0.442 282 V N -0.026 119.850 119.914 -0.062 0.000 2.233 282 V HA -0.274 3.847 4.120 0.001 0.000 0.247 282 V C 2.788 178.884 176.094 0.002 0.000 1.050 282 V CA 2.643 64.920 62.300 -0.038 0.000 1.010 282 V CB -1.388 30.406 31.823 -0.049 0.000 0.637 282 V HN 0.622 nan 8.190 nan 0.000 0.444 283 T N -0.354 114.222 114.554 0.037 0.000 2.746 283 T HA -0.182 4.168 4.350 0.001 0.000 0.267 283 T C 2.095 176.782 174.700 -0.022 0.000 1.039 283 T CA 1.797 63.910 62.100 0.022 0.000 1.142 283 T CB -0.315 68.592 68.868 0.064 0.000 0.866 283 T HN 0.488 nan 8.240 nan 0.000 0.444 284 S N 1.408 117.090 115.700 -0.030 0.000 2.368 284 S HA 0.042 4.513 4.470 0.001 0.000 0.225 284 S C 2.044 176.643 174.600 -0.002 0.000 1.030 284 S CA 0.814 58.976 58.200 -0.064 0.000 0.999 284 S CB -0.477 62.614 63.200 -0.183 0.000 0.844 284 S HN 0.349 nan 8.310 nan 0.000 0.459 285 L N 0.878 122.121 121.223 0.033 0.000 2.046 285 L HA -0.091 4.249 4.340 0.001 0.000 0.208 285 L C 2.717 179.598 176.870 0.018 0.000 1.077 285 L CA 1.237 56.106 54.840 0.048 0.000 0.747 285 L CB -0.382 41.720 42.059 0.071 0.000 0.896 285 L HN 0.218 nan 8.230 nan 0.000 0.432 286 R N -0.076 120.422 120.500 -0.003 0.000 2.092 286 R HA -0.141 4.199 4.340 0.001 0.000 0.231 286 R C 2.302 178.588 176.300 -0.023 0.000 1.119 286 R CA 1.117 57.213 56.100 -0.008 0.000 0.970 286 R CB -0.127 30.165 30.300 -0.012 0.000 0.864 286 R HN 0.336 nan 8.270 nan 0.000 0.440 287 K N 0.321 120.660 120.400 -0.101 0.000 2.025 287 K HA -0.062 4.258 4.320 0.001 0.000 0.207 287 K C 2.166 178.795 176.600 0.048 0.000 1.049 287 K CA 1.346 57.502 56.287 -0.218 0.000 0.933 287 K CB -0.137 32.055 32.500 -0.513 0.000 0.714 287 K HN 0.117 nan 8.250 nan 0.000 0.438 288 A N 1.512 124.386 122.820 0.091 0.000 1.933 288 A HA -0.145 4.175 4.320 0.001 0.000 0.218 288 A C 2.352 180.006 177.584 0.117 0.000 1.175 288 A CA 1.891 54.051 52.037 0.205 0.000 0.628 288 A CB -0.700 18.424 19.000 0.208 0.000 0.814 288 A HN 0.348 nan 8.150 nan 0.000 0.444 289 A N -0.422 122.433 122.820 0.059 0.000 1.902 289 A HA -0.204 4.117 4.320 0.001 0.000 0.217 289 A C 2.050 179.662 177.584 0.047 0.000 1.181 289 A CA 1.803 53.861 52.037 0.035 0.000 0.623 289 A CB -0.554 18.460 19.000 0.024 0.000 0.818 289 A HN 0.664 nan 8.150 nan 0.000 0.443 290 E N -0.265 119.989 120.200 0.091 0.000 2.110 290 E HA -0.171 4.179 4.350 0.001 0.000 0.193 290 E C 1.891 178.519 176.600 0.047 0.000 0.988 290 E CA 1.239 57.725 56.400 0.144 0.000 0.804 290 E CB -0.201 29.685 29.700 0.311 0.000 0.745 290 E HN 0.691 nan 8.360 nan 0.000 0.458 291 I N 0.754 121.271 120.570 -0.088 0.000 2.163 291 I HA -0.296 3.875 4.170 0.001 0.000 0.240 291 I C 2.435 178.359 176.117 -0.322 0.000 1.081 291 I CA 0.884 61.858 61.300 -0.543 0.000 1.353 291 I CB -0.223 37.233 38.000 -0.907 0.000 1.054 291 I HN 0.177 nan 8.210 nan 0.000 0.407 292 L N 0.461 121.643 121.223 -0.068 0.000 2.127 292 L HA -0.236 4.105 4.340 0.001 0.000 0.211 292 L C 2.293 179.145 176.870 -0.030 0.000 1.089 292 L CA 1.128 55.966 54.840 -0.004 0.000 0.757 292 L CB -0.667 41.394 42.059 0.003 0.000 0.899 292 L HN 0.370 nan 8.230 nan 0.000 0.434 293 N N -0.622 118.064 118.700 -0.023 0.000 2.132 293 N HA -0.120 4.621 4.740 0.001 0.000 0.187 293 N C 2.020 177.534 175.510 0.007 0.000 1.038 293 N CA 2.110 55.161 53.050 0.002 0.000 0.846 293 N CB -0.289 38.214 38.487 0.027 0.000 1.012 293 N HN 0.363 nan 8.380 nan 0.000 0.429 294 T N -1.277 113.289 114.554 0.019 0.000 2.904 294 T HA 0.032 4.382 4.350 0.001 0.000 0.267 294 T C 2.066 176.777 174.700 0.019 0.000 1.059 294 T CA 1.005 63.144 62.100 0.065 0.000 1.137 294 T CB -0.408 68.579 68.868 0.199 0.000 0.879 294 T HN -0.111 nan 8.240 nan 0.000 0.467 295 V N 2.356 122.200 119.914 -0.117 0.000 2.502 295 V HA 0.077 4.197 4.120 0.001 0.000 0.234 295 V C 2.405 178.471 176.094 -0.047 0.000 1.072 295 V CA 1.122 63.343 62.300 -0.131 0.000 1.094 295 V CB -0.455 31.127 31.823 -0.401 0.000 0.761 295 V HN 0.452 nan 8.190 nan 0.000 0.489 296 N N 1.571 120.244 118.700 -0.044 0.000 2.515 296 N HA -0.050 4.691 4.740 0.001 0.000 0.185 296 N C 0.334 175.850 175.510 0.010 0.000 1.109 296 N CA 0.316 53.380 53.050 0.023 0.000 0.903 296 N CB -0.173 38.361 38.487 0.079 0.000 0.969 296 N HN 0.560 nan 8.380 nan 0.000 0.450 297 R N 0.894 121.393 120.500 -0.002 0.000 3.092 297 R HA -0.185 4.155 4.340 0.001 0.000 0.245 297 R C -1.255 175.044 176.300 -0.002 0.000 0.881 297 R CA 0.860 56.962 56.100 0.003 0.000 0.614 297 R CB -2.691 27.616 30.300 0.013 0.000 1.128 297 R HN 0.243 nan 8.270 nan 0.000 0.483 298 K N 1.148 121.541 120.400 -0.010 0.000 2.679 298 K HA 0.226 4.547 4.320 0.001 0.000 0.188 298 K C -1.596 174.989 176.600 -0.024 0.000 1.055 298 K CA -1.851 54.423 56.287 -0.022 0.000 1.006 298 K CB 1.811 34.289 32.500 -0.037 0.000 1.317 298 K HN 0.101 nan 8.250 nan 0.000 0.584 299 P HA -0.256 nan 4.420 nan 0.000 0.217 299 P C 1.090 178.378 177.300 -0.021 0.000 1.148 299 P CA 1.252 64.344 63.100 -0.012 0.000 0.828 299 P CB 0.427 32.123 31.700 -0.006 0.000 0.783 300 A N 0.409 123.213 122.820 -0.028 0.000 1.841 300 A HA -0.119 4.201 4.320 0.001 0.000 0.214 300 A C 2.442 179.998 177.584 -0.046 0.000 1.195 300 A CA 1.234 53.251 52.037 -0.034 0.000 0.611 300 A CB -1.619 17.360 19.000 -0.036 0.000 0.835 300 A HN 0.180 nan 8.150 nan 0.000 0.443 301 L N -0.745 120.442 121.223 -0.062 0.000 2.083 301 L HA -0.157 4.184 4.340 0.001 0.000 0.209 301 L C 2.866 179.691 176.870 -0.076 0.000 1.083 301 L CA 1.249 56.037 54.840 -0.087 0.000 0.752 301 L CB -0.347 41.638 42.059 -0.123 0.000 0.899 301 L HN 0.438 nan 8.230 nan 0.000 0.433 302 A N -0.148 122.640 122.820 -0.053 0.000 1.902 302 A HA -0.284 4.037 4.320 0.001 0.000 0.217 302 A C 2.344 179.914 177.584 -0.025 0.000 1.181 302 A CA 1.984 54.001 52.037 -0.033 0.000 0.623 302 A CB -0.502 18.490 19.000 -0.014 0.000 0.818 302 A HN 0.416 nan 8.150 nan 0.000 0.443 303 K N -0.139 120.247 120.400 -0.023 0.000 2.097 303 K HA -0.195 4.126 4.320 0.001 0.000 0.206 303 K C 1.843 178.430 176.600 -0.023 0.000 1.049 303 K CA 1.666 57.942 56.287 -0.018 0.000 0.933 303 K CB -0.170 32.319 32.500 -0.017 0.000 0.717 303 K HN 0.648 nan 8.250 nan 0.000 0.442 304 E N -0.128 120.052 120.200 -0.034 0.000 2.110 304 E HA -0.201 4.149 4.350 0.001 0.000 0.193 304 E C 2.156 178.738 176.600 -0.029 0.000 0.988 304 E CA 1.334 57.712 56.400 -0.037 0.000 0.804 304 E CB -0.080 29.587 29.700 -0.055 0.000 0.745 304 E HN 0.397 nan 8.360 nan 0.000 0.458 305 C N 0.271 119.551 119.300 -0.033 0.000 2.453 305 C HA -0.090 4.370 4.460 0.001 0.000 0.277 305 C C 2.873 177.862 174.990 -0.002 0.000 1.262 305 C CA 1.071 60.079 59.018 -0.016 0.000 1.718 305 C CB -0.839 26.888 27.740 -0.023 0.000 2.031 305 C HN 0.504 nan 8.230 nan 0.000 0.480 306 T N 1.130 115.680 114.554 -0.006 0.000 2.777 306 T HA -0.101 4.250 4.350 0.001 0.000 0.266 306 T C 2.110 176.805 174.700 -0.009 0.000 1.040 306 T CA 1.606 63.704 62.100 -0.003 0.000 1.141 306 T CB -0.420 68.448 68.868 -0.000 0.000 0.868 306 T HN 0.624 nan 8.240 nan 0.000 0.444 307 A N 1.333 124.146 122.820 -0.012 0.000 1.902 307 A HA -0.025 4.296 4.320 0.001 0.000 0.217 307 A C 2.234 179.806 177.584 -0.020 0.000 1.181 307 A CA 1.313 53.340 52.037 -0.016 0.000 0.623 307 A CB -0.810 18.179 19.000 -0.018 0.000 0.818 307 A HN 0.408 nan 8.150 nan 0.000 0.443 308 L N -0.316 120.899 121.223 -0.012 0.000 2.093 308 L HA -0.018 4.322 4.340 0.001 0.000 0.208 308 L C 2.625 179.478 176.870 -0.029 0.000 1.085 308 L CA 2.068 56.902 54.840 -0.011 0.000 0.755 308 L CB -0.786 41.290 42.059 0.028 0.000 0.904 308 L HN 0.339 nan 8.230 nan 0.000 0.435 309 A N -0.729 122.079 122.820 -0.020 0.000 1.902 309 A HA -0.210 4.111 4.320 0.001 0.000 0.217 309 A C 1.977 179.529 177.584 -0.053 0.000 1.181 309 A CA 1.856 53.871 52.037 -0.036 0.000 0.623 309 A CB -0.821 18.169 19.000 -0.016 0.000 0.818 309 A HN 0.509 nan 8.150 nan 0.000 0.443 310 D N -0.655 119.722 120.400 -0.038 0.000 2.117 310 D HA -0.157 4.484 4.640 0.001 0.000 0.197 310 D C 1.900 178.167 176.300 -0.055 0.000 0.987 310 D CA 1.520 55.497 54.000 -0.039 0.000 0.829 310 D CB -0.370 40.415 40.800 -0.025 0.000 0.961 310 D HN 0.756 nan 8.370 nan 0.000 0.460 311 E N 0.519 120.684 120.200 -0.058 0.000 2.051 311 E HA -0.143 4.207 4.350 0.001 0.000 0.192 311 E C 2.035 178.571 176.600 -0.108 0.000 0.991 311 E CA 0.924 57.282 56.400 -0.071 0.000 0.799 311 E CB 0.115 29.775 29.700 -0.066 0.000 0.748 311 E HN 0.004 nan 8.360 nan 0.000 0.449 312 V N 1.399 121.232 119.914 -0.134 0.000 2.343 312 V HA -0.250 3.871 4.120 0.001 0.000 0.247 312 V C 2.459 178.425 176.094 -0.214 0.000 1.051 312 V CA 2.261 64.442 62.300 -0.198 0.000 1.036 312 V CB -0.639 31.052 31.823 -0.219 0.000 0.654 312 V HN 0.403 nan 8.190 nan 0.000 0.451 313 E N -0.015 120.082 120.200 -0.171 0.000 2.077 313 E HA -0.238 4.112 4.350 0.001 0.000 0.193 313 E C 2.241 178.766 176.600 -0.124 0.000 0.989 313 E CA 1.052 57.350 56.400 -0.170 0.000 0.800 313 E CB 0.045 29.689 29.700 -0.094 0.000 0.746 313 E HN 0.378 nan 8.360 nan 0.000 0.452 314 K N 0.333 120.682 120.400 -0.085 0.000 2.057 314 K HA -0.072 4.249 4.320 0.001 0.000 0.206 314 K C 2.060 178.632 176.600 -0.047 0.000 1.050 314 K CA 1.143 57.397 56.287 -0.054 0.000 0.935 314 K CB -0.564 31.911 32.500 -0.040 0.000 0.715 314 K HN 0.211 nan 8.250 nan 0.000 0.439 315 A N 1.329 124.117 122.820 -0.052 0.000 1.972 315 A HA -0.098 4.222 4.320 0.001 0.000 0.219 315 A C 2.340 179.942 177.584 0.030 0.000 1.169 315 A CA 1.092 53.149 52.037 0.033 0.000 0.635 315 A CB -0.571 18.376 19.000 -0.088 0.000 0.810 315 A HN 0.173 nan 8.150 nan 0.000 0.446 316 L N -0.737 120.413 121.223 -0.122 0.000 2.046 316 L HA -0.195 4.145 4.340 0.001 0.000 0.208 316 L C 2.505 179.360 176.870 -0.025 0.000 1.077 316 L CA 1.680 56.420 54.840 -0.166 0.000 0.747 316 L CB -0.388 41.377 42.059 -0.491 0.000 0.896 316 L HN 0.342 nan 8.230 nan 0.000 0.432 317 K N 0.495 120.883 120.400 -0.020 0.000 2.209 317 K HA -0.202 4.119 4.320 0.001 0.000 0.204 317 K C 1.697 178.288 176.600 -0.014 0.000 1.048 317 K CA 1.515 57.824 56.287 0.036 0.000 0.940 317 K CB -0.014 32.499 32.500 0.021 0.000 0.729 317 K HN 0.391 nan 8.250 nan 0.000 0.451 318 K N -1.903 118.439 120.400 -0.097 0.000 2.374 318 K HA 0.080 4.401 4.320 0.001 0.000 0.202 318 K C 0.626 176.960 176.600 -0.445 0.000 1.040 318 K CA 0.114 56.237 56.287 -0.272 0.000 1.085 318 K CB 0.423 32.689 32.500 -0.391 0.000 0.873 318 K HN 0.034 nan 8.250 nan 0.000 0.539 319 Y N -0.626 119.667 120.300 -0.012 0.000 2.452 319 Y HA 0.382 4.933 4.550 0.001 0.000 0.262 319 Y C 1.908 177.833 175.900 0.041 0.000 1.089 319 Y CA -0.057 58.042 58.100 -0.002 0.000 1.262 319 Y CB 1.125 39.561 38.460 -0.040 0.000 1.236 319 Y HN 0.201 nan 8.280 nan 0.000 0.512 320 A N 0.064 123.002 122.820 0.197 0.000 2.275 320 A HA 0.338 4.658 4.320 0.001 0.000 0.212 320 A C 0.235 177.990 177.584 0.285 0.000 1.201 320 A CA 0.227 52.401 52.037 0.228 0.000 0.843 320 A CB -0.304 18.814 19.000 0.196 0.000 0.873 320 A HN 0.027 nan 8.150 nan 0.000 0.492 321 V N -0.224 119.806 119.914 0.193 0.000 2.472 321 V HA 0.383 4.504 4.120 0.001 0.000 0.290 321 V C -0.178 175.952 176.094 0.061 0.000 1.037 321 V CA -0.755 61.617 62.300 0.121 0.000 0.908 321 V CB 1.064 32.922 31.823 0.059 0.000 0.985 321 V HN 0.394 nan 8.190 nan 0.000 0.454 322 C N 4.593 123.909 119.300 0.028 0.000 2.441 322 C HA 0.538 4.999 4.460 0.001 0.000 0.318 322 C C 0.093 175.082 174.990 -0.002 0.000 1.222 322 C CA -0.853 58.175 59.018 0.016 0.000 1.474 322 C CB 0.629 28.385 27.740 0.027 0.000 2.125 322 C HN 0.939 nan 8.230 nan 0.000 0.479 323 N N 3.248 121.947 118.700 -0.003 0.000 2.605 323 N HA 0.214 4.954 4.740 0.001 0.000 0.258 323 N C -0.505 175.012 175.510 0.013 0.000 1.156 323 N CA 0.170 53.220 53.050 0.000 0.000 1.008 323 N CB -0.198 38.281 38.487 -0.013 0.000 1.354 323 N HN 0.812 nan 8.380 nan 0.000 0.509 324 H N 2.879 121.916 119.070 -0.055 0.000 2.848 324 H HA 0.105 4.662 4.556 0.001 0.000 0.317 324 H C -1.178 174.141 175.328 -0.014 0.000 1.046 324 H CA -1.505 54.518 56.048 -0.042 0.000 1.470 324 H CB 1.147 30.876 29.762 -0.054 0.000 1.483 324 H HN 0.426 nan 8.280 nan 0.000 0.548 325 P HA -0.162 nan 4.420 nan 0.000 0.222 325 P C 0.827 178.139 177.300 0.019 0.000 1.147 325 P CA 1.310 64.367 63.100 -0.072 0.000 0.790 325 P CB 0.420 32.036 31.700 -0.140 0.000 0.780 326 K N -1.231 119.299 120.400 0.216 0.000 2.287 326 K HA 0.021 4.341 4.320 0.001 0.000 0.199 326 K C 1.358 177.852 176.600 -0.177 0.000 1.061 326 K CA 0.414 56.712 56.287 0.019 0.000 0.976 326 K CB 0.156 32.638 32.500 -0.030 0.000 0.898 326 K HN 0.005 nan 8.250 nan 0.000 0.492 327 Y N 0.162 120.564 120.300 0.169 0.000 2.467 327 Y HA 0.295 4.845 4.550 0.001 0.000 0.250 327 Y C 0.898 176.789 175.900 -0.016 0.000 1.155 327 Y CA 0.154 58.246 58.100 -0.013 0.000 1.249 327 Y CB 1.193 39.560 38.460 -0.155 0.000 1.146 327 Y HN 0.308 nan 8.280 nan 0.000 0.524 328 G N 0.952 109.839 108.800 0.146 0.000 2.632 328 G HA2 -0.255 3.706 3.960 0.001 0.000 0.224 328 G HA3 -0.255 3.706 3.960 0.001 0.000 0.224 328 G C -0.589 174.336 174.900 0.041 0.000 1.341 328 G CA -0.913 44.227 45.100 0.066 0.000 0.880 328 G HN 0.138 nan 8.290 nan 0.000 0.566 329 K N 0.773 121.163 120.400 -0.016 0.000 2.436 329 K HA 0.395 4.715 4.320 0.001 0.000 0.282 329 K C 0.777 177.292 176.600 -0.141 0.000 1.044 329 K CA 0.974 57.220 56.287 -0.069 0.000 1.028 329 K CB 0.021 32.468 32.500 -0.088 0.000 0.919 329 K HN 0.676 nan 8.250 nan 0.000 0.474 330 I N -1.043 119.429 120.570 -0.163 0.000 3.174 330 I HA 0.401 4.572 4.170 0.001 0.000 0.313 330 I C -1.121 174.882 176.117 -0.190 0.000 1.155 330 I CA -1.399 59.766 61.300 -0.225 0.000 0.977 330 I CB 1.241 39.108 38.000 -0.222 0.000 1.248 330 I HN 0.245 nan 8.210 nan 0.000 0.453 331 Y N 2.112 122.448 120.300 0.061 0.000 2.313 331 Y HA 0.672 5.223 4.550 0.001 0.000 0.332 331 Y C 0.826 176.813 175.900 0.144 0.000 1.071 331 Y CA -0.435 57.747 58.100 0.137 0.000 1.169 331 Y CB 1.512 40.088 38.460 0.195 0.000 1.192 331 Y HN 0.734 nan 8.280 nan 0.000 0.487 332 A N 3.404 126.425 122.820 0.334 0.000 2.332 332 A HA 0.218 4.538 4.320 0.001 0.000 0.258 332 A C 0.707 178.509 177.584 0.364 0.000 1.087 332 A CA -0.310 51.901 52.037 0.291 0.000 0.802 332 A CB 0.094 19.242 19.000 0.247 0.000 1.042 332 A HN 0.943 nan 8.150 nan 0.000 0.489 333 F N -0.198 119.892 119.950 0.232 0.000 2.219 333 F HA 0.147 4.674 4.527 0.001 0.000 0.294 333 F C 0.792 176.714 175.800 0.203 0.000 1.086 333 F CA 1.281 59.406 58.000 0.208 0.000 1.330 333 F CB 0.274 39.386 39.000 0.186 0.000 1.047 333 F HN 0.658 nan 8.300 nan 0.000 0.495 334 E N -0.351 119.997 120.200 0.247 0.000 2.383 334 E HA 0.506 4.856 4.350 0.001 0.000 0.275 334 E C -1.456 175.363 176.600 0.364 0.000 0.918 334 E CA -0.959 55.564 56.400 0.204 0.000 0.764 334 E CB 2.920 32.754 29.700 0.223 0.000 1.252 334 E HN -0.027 nan 8.360 nan 0.000 0.449 335 V N -1.334 118.766 119.914 0.310 0.000 3.114 335 V HA 0.499 4.620 4.120 0.001 0.000 0.308 335 V C -0.684 175.517 176.094 0.179 0.000 1.168 335 V CA -0.766 61.656 62.300 0.204 0.000 1.015 335 V CB 2.036 33.981 31.823 0.204 0.000 1.050 335 V HN 0.841 nan 8.190 nan 0.000 0.433 336 D N -0.193 120.191 120.400 -0.028 0.000 2.433 336 D HA 0.329 4.970 4.640 0.001 0.000 0.211 336 D C 1.365 177.702 176.300 0.061 0.000 1.114 336 D CA 0.775 54.746 54.000 -0.048 0.000 0.837 336 D CB 0.800 41.585 40.800 -0.025 0.000 0.984 336 D HN 1.814 nan 8.370 nan 0.000 0.505 337 G N 0.225 109.090 108.800 0.108 0.000 2.225 337 G HA2 -0.361 3.599 3.960 0.001 0.000 0.254 337 G HA3 -0.361 3.599 3.960 0.001 0.000 0.254 337 G C 0.722 175.513 174.900 -0.181 0.000 0.988 337 G CA 0.342 45.367 45.100 -0.124 0.000 0.625 337 G HN 0.345 nan 8.290 nan 0.000 0.527 338 F N 0.586 120.498 119.950 -0.064 0.000 2.664 338 F HA 0.411 4.938 4.527 0.001 0.000 0.296 338 F C 2.294 178.086 175.800 -0.013 0.000 1.125 338 F CA 1.639 59.615 58.000 -0.040 0.000 1.444 338 F CB 0.690 39.649 39.000 -0.068 0.000 1.114 338 F HN 0.707 nan 8.300 nan 0.000 0.576 339 G N -1.062 107.828 108.800 0.150 0.000 2.485 339 G HA2 -0.189 3.771 3.960 0.001 0.000 0.181 339 G HA3 -0.189 3.771 3.960 0.001 0.000 0.181 339 G C -0.030 174.870 174.900 0.001 0.000 0.999 339 G CA -0.733 44.427 45.100 0.100 0.000 0.721 339 G HN 0.108 nan 8.290 nan 0.000 0.486 340 N N 1.421 120.040 118.700 -0.136 0.000 2.513 340 N HA 0.411 5.152 4.740 0.001 0.000 0.268 340 N C -0.220 175.098 175.510 -0.320 0.000 1.180 340 N CA 0.607 53.446 53.050 -0.351 0.000 0.948 340 N CB 0.825 38.790 38.487 -0.870 0.000 1.083 340 N HN 0.501 nan 8.380 nan 0.000 0.455 341 Q N 1.319 121.071 119.800 -0.080 0.000 2.285 341 Q HA 0.343 4.683 4.340 0.001 0.000 0.269 341 Q C -1.127 175.063 176.000 0.316 0.000 1.030 341 Q CA -0.809 55.069 55.803 0.124 0.000 0.788 341 Q CB 2.548 31.360 28.738 0.123 0.000 1.266 341 Q HN 0.339 nan 8.270 nan 0.000 0.438 342 L N 3.601 125.115 121.223 0.485 0.000 2.257 342 L HA 0.374 4.715 4.340 0.001 0.000 0.290 342 L C -1.425 175.673 176.870 0.381 0.000 1.044 342 L CA -0.235 54.888 54.840 0.472 0.000 0.810 342 L CB 0.402 42.757 42.059 0.492 0.000 1.193 342 L HN 0.488 nan 8.230 nan 0.000 0.425 346 D N 0.796 120.853 120.400 -0.572 0.000 2.350 346 D HA 0.697 5.337 4.640 0.001 0.000 0.245 346 D C 0.674 176.803 176.300 -0.285 0.000 1.036 346 D CA -0.370 53.356 54.000 -0.455 0.000 0.848 346 D CB 1.893 42.465 40.800 -0.379 0.000 1.307 346 D HN 0.306 nan 8.370 nan 0.000 0.469 347 A N 3.404 125.976 122.820 -0.413 0.000 1.972 347 A HA -0.127 4.193 4.320 0.001 0.000 0.219 347 A C 0.934 178.371 177.584 -0.244 0.000 1.169 347 A CA 0.754 52.609 52.037 -0.304 0.000 0.635 347 A CB -0.533 18.247 19.000 -0.367 0.000 0.810 347 A HN 0.685 nan 8.150 nan 0.000 0.446 348 N N 0.608 119.092 118.700 -0.361 0.000 2.454 348 N HA 0.197 4.938 4.740 0.001 0.000 0.260 348 N C -0.663 174.902 175.510 0.091 0.000 1.218 348 N CA 0.213 53.193 53.050 -0.117 0.000 0.904 348 N CB 1.085 39.510 38.487 -0.103 0.000 1.065 348 N HN 0.075 nan 8.380 nan 0.000 0.462 349 V N 4.989 125.037 119.914 0.224 0.000 2.498 349 V HA 0.202 4.322 4.120 0.001 0.000 0.279 349 V C -1.684 174.633 176.094 0.372 0.000 1.048 349 V CA -1.501 60.950 62.300 0.251 0.000 0.967 349 V CB 1.238 33.212 31.823 0.251 0.000 0.988 349 V HN 0.575 nan 8.190 nan 0.000 0.473 350 P HA 0.143 nan 4.420 nan 0.000 0.267 350 P C -0.471 176.885 177.300 0.093 0.000 1.205 350 P CA 0.247 63.353 63.100 0.010 0.000 0.765 350 P CB 0.958 32.611 31.700 -0.078 0.000 0.828 351 S N 2.523 118.274 115.700 0.085 0.000 2.704 351 S HA 0.350 4.821 4.470 0.001 0.000 0.296 351 S C 0.856 175.553 174.600 0.161 0.000 1.138 351 S CA -0.787 57.518 58.200 0.175 0.000 0.875 351 S CB 0.792 64.073 63.200 0.135 0.000 1.151 351 S HN 0.112 nan 8.310 nan 0.000 0.500 352 L N 0.983 122.356 121.223 0.250 0.000 2.017 352 L HA 0.188 4.529 4.340 0.001 0.000 0.208 352 L C 2.276 179.310 176.870 0.273 0.000 1.073 352 L CA 1.478 56.467 54.840 0.248 0.000 0.745 352 L CB -0.978 41.273 42.059 0.320 0.000 0.894 352 L HN 0.891 nan 8.230 nan 0.000 0.432 353 I N -0.992 119.724 120.570 0.243 0.000 2.493 353 I HA -0.220 3.951 4.170 0.001 0.000 0.254 353 I C 2.028 178.309 176.117 0.273 0.000 1.160 353 I CA 1.055 62.535 61.300 0.300 0.000 1.445 353 I CB 0.024 38.151 38.000 0.213 0.000 1.086 353 I HN 0.220 nan 8.210 nan 0.000 0.433 354 A N -0.012 122.890 122.820 0.137 0.000 2.238 354 A HA 0.016 4.337 4.320 0.001 0.000 0.208 354 A C 1.809 179.368 177.584 -0.042 0.000 1.177 354 A CA 0.142 52.211 52.037 0.055 0.000 0.804 354 A CB -0.363 18.649 19.000 0.020 0.000 0.823 354 A HN 0.370 nan 8.150 nan 0.000 0.482 355 L N 0.422 121.584 121.223 -0.102 0.000 2.010 355 L HA -0.170 4.171 4.340 0.001 0.000 0.219 355 L C -0.506 176.147 176.870 -0.363 0.000 1.077 355 L CA 2.565 57.230 54.840 -0.292 0.000 0.773 355 L CB -1.614 40.216 42.059 -0.382 0.000 0.892 355 L HN 0.215 nan 8.230 nan 0.000 0.436 356 P HA -0.192 nan 4.420 nan 0.000 0.219 356 P C 1.552 178.736 177.300 -0.193 0.000 1.150 356 P CA 1.056 63.937 63.100 -0.366 0.000 0.814 356 P CB -0.172 31.257 31.700 -0.453 0.000 0.787 357 Y N 0.793 120.951 120.300 -0.237 0.000 2.097 357 Y HA -0.179 4.372 4.550 0.001 0.000 0.282 357 Y C 1.890 177.618 175.900 -0.287 0.000 1.152 357 Y CA 1.591 59.554 58.100 -0.229 0.000 1.136 357 Y CB -1.158 37.138 38.460 -0.274 0.000 0.975 357 Y HN -0.214 nan 8.280 nan 0.000 0.498 358 L N -0.257 120.684 121.223 -0.471 0.000 2.465 358 L HA 0.052 4.392 4.340 0.001 0.000 0.224 358 L C 1.688 178.310 176.870 -0.414 0.000 1.145 358 L CA 0.925 55.389 54.840 -0.627 0.000 0.834 358 L CB -0.827 40.814 42.059 -0.696 0.000 0.944 358 L HN 0.613 nan 8.230 nan 0.000 0.451 359 G N -0.162 108.452 108.800 -0.310 0.000 2.149 359 G HA2 -0.235 3.725 3.960 0.001 0.000 0.235 359 G HA3 -0.235 3.725 3.960 0.001 0.000 0.235 359 G C 0.349 175.158 174.900 -0.152 0.000 1.018 359 G CA 0.334 45.314 45.100 -0.201 0.000 0.728 359 G HN 0.348 nan 8.290 nan 0.000 0.508 360 D N -0.819 119.467 120.400 -0.190 0.000 2.323 360 D HA 0.181 4.822 4.640 0.001 0.000 0.209 360 D C 1.467 177.670 176.300 -0.163 0.000 0.973 360 D CA 1.587 55.515 54.000 -0.120 0.000 0.874 360 D CB 0.684 41.410 40.800 -0.123 0.000 0.930 360 D HN 1.120 nan 8.370 nan 0.000 0.521 361 V N -2.774 116.989 119.914 -0.251 0.000 3.178 361 V HA 0.439 4.560 4.120 0.001 0.000 0.302 361 V C -0.880 175.096 176.094 -0.197 0.000 1.262 361 V CA -1.260 60.911 62.300 -0.215 0.000 1.030 361 V CB 2.836 34.470 31.823 -0.315 0.000 1.074 361 V HN -0.363 nan 8.190 nan 0.000 0.438 362 K N 1.426 121.762 120.400 -0.107 0.000 2.237 362 K HA 0.424 4.745 4.320 0.001 0.000 0.270 362 K C 1.086 177.613 176.600 -0.122 0.000 1.015 362 K CA -0.112 56.125 56.287 -0.084 0.000 0.949 362 K CB 1.846 34.336 32.500 -0.017 0.000 0.976 362 K HN 0.669 nan 8.250 nan 0.000 0.472 363 V N 1.345 121.192 119.914 -0.111 0.000 2.720 363 V HA -0.202 3.918 4.120 0.001 0.000 0.256 363 V C 2.075 178.227 176.094 0.096 0.000 1.082 363 V CA 2.241 64.496 62.300 -0.076 0.000 1.101 363 V CB -1.206 30.611 31.823 -0.010 0.000 0.693 363 V HN 0.871 nan 8.190 nan 0.000 0.479 364 T N -2.500 112.091 114.554 0.062 0.000 3.088 364 T HA -0.042 4.308 4.350 0.001 0.000 0.259 364 T C 0.837 175.598 174.700 0.102 0.000 1.122 364 T CA 0.168 62.316 62.100 0.081 0.000 1.095 364 T CB -0.378 68.519 68.868 0.047 0.000 0.930 364 T HN 0.445 nan 8.240 nan 0.000 0.508 365 D N 3.907 124.378 120.400 0.119 0.000 2.502 365 D HA -0.000 4.640 4.640 0.001 0.000 0.249 365 D C -0.875 175.517 176.300 0.153 0.000 1.188 365 D CA -1.756 52.329 54.000 0.142 0.000 0.890 365 D CB 1.307 42.217 40.800 0.184 0.000 1.140 365 D HN 0.126 nan 8.370 nan 0.000 0.505 366 P HA -0.155 nan 4.420 nan 0.000 0.216 366 P C 1.891 179.186 177.300 -0.008 0.000 1.150 366 P CA 0.917 64.040 63.100 0.038 0.000 0.837 366 P CB 0.290 32.002 31.700 0.020 0.000 0.786 367 I N -1.740 118.803 120.570 -0.045 0.000 2.394 367 I HA -0.241 3.930 4.170 0.001 0.000 0.251 367 I C 2.781 178.780 176.117 -0.197 0.000 1.136 367 I CA 1.295 62.459 61.300 -0.227 0.000 1.425 367 I CB -0.753 36.948 38.000 -0.499 0.000 1.079 367 I HN -0.112 nan 8.210 nan 0.000 0.425 368 Y N 1.753 122.035 120.300 -0.031 0.000 2.200 368 Y HA -0.244 4.306 4.550 0.001 0.000 0.290 368 Y C 2.640 178.560 175.900 0.033 0.000 1.137 368 Y CA 1.466 59.621 58.100 0.093 0.000 1.163 368 Y CB -0.253 38.275 38.460 0.113 0.000 0.988 368 Y HN 0.097 nan 8.280 nan 0.000 0.518 369 Q N 0.644 120.325 119.800 -0.198 0.000 2.084 369 Q HA -0.186 4.154 4.340 0.001 0.000 0.202 369 Q C 1.877 177.746 176.000 -0.219 0.000 0.978 369 Q CA 1.589 57.249 55.803 -0.238 0.000 0.844 369 Q CB -0.573 28.144 28.738 -0.036 0.000 0.898 369 Q HN 0.581 nan 8.270 nan 0.000 0.426 370 N N -0.121 118.495 118.700 -0.140 0.000 2.120 370 N HA -0.096 4.644 4.740 0.001 0.000 0.188 370 N C 1.789 177.214 175.510 -0.143 0.000 1.024 370 N CA 1.597 54.600 53.050 -0.079 0.000 0.852 370 N CB -0.541 37.915 38.487 -0.052 0.000 1.003 370 N HN 0.224 nan 8.380 nan 0.000 0.424 371 T N 0.954 115.392 114.554 -0.193 0.000 2.788 371 T HA -0.120 4.231 4.350 0.001 0.000 0.268 371 T C 1.963 176.558 174.700 -0.174 0.000 1.044 371 T CA 0.921 62.947 62.100 -0.123 0.000 1.139 371 T CB -0.003 68.858 68.868 -0.012 0.000 0.867 371 T HN 0.276 nan 8.240 nan 0.000 0.454 372 R N 1.047 121.319 120.500 -0.380 0.000 2.105 372 R HA -0.068 4.272 4.340 0.001 0.000 0.239 372 R C 2.299 178.479 176.300 -0.200 0.000 1.135 372 R CA 1.381 57.275 56.100 -0.342 0.000 0.967 372 R CB -0.016 29.976 30.300 -0.512 0.000 0.861 372 R HN 0.323 nan 8.270 nan 0.000 0.442 373 K N -0.590 119.696 120.400 -0.191 0.000 2.057 373 K HA -0.151 4.170 4.320 0.001 0.000 0.206 373 K C 1.902 178.265 176.600 -0.395 0.000 1.050 373 K CA 1.455 57.660 56.287 -0.137 0.000 0.935 373 K CB -0.299 32.237 32.500 0.061 0.000 0.715 373 K HN 0.134 nan 8.250 nan 0.000 0.439 374 F N 2.077 121.481 119.950 -0.910 0.000 2.102 374 F HA -0.222 4.305 4.527 0.001 0.000 0.298 374 F C 1.943 177.365 175.800 -0.631 0.000 1.105 374 F CA 1.472 58.696 58.000 -1.293 0.000 1.239 374 F CB -0.545 37.762 39.000 -1.156 0.000 0.991 374 F HN -0.157 nan 8.300 nan 0.000 0.474 375 V N -2.029 117.479 119.914 -0.677 0.000 2.626 375 V HA -0.222 3.899 4.120 0.001 0.000 0.252 375 V C 1.504 177.267 176.094 -0.552 0.000 1.067 375 V CA 1.388 63.306 62.300 -0.637 0.000 1.081 375 V CB -1.252 30.461 31.823 -0.184 0.000 0.686 375 V HN 0.607 nan 8.190 nan 0.000 0.468 376 W N 2.944 123.850 121.300 -0.658 0.000 2.220 376 W HA 0.609 5.270 4.660 0.001 0.000 0.380 376 W C 0.148 175.895 176.519 -1.287 0.000 0.682 376 W CA 0.330 57.175 57.345 -0.834 0.000 2.400 376 W CB 0.336 29.552 29.460 -0.407 0.000 1.825 376 W HN 0.600 nan 8.180 nan 0.000 0.687 377 S N -1.369 113.498 115.700 -1.389 0.000 2.671 377 S HA 0.268 4.738 4.470 0.001 0.000 0.277 377 S C 0.485 174.705 174.600 -0.634 0.000 1.165 377 S CA -0.642 57.001 58.200 -0.929 0.000 0.822 377 S CB 1.886 64.881 63.200 -0.342 0.000 1.150 377 S HN 0.107 nan 8.310 nan 0.000 0.479 378 E N 0.672 120.764 120.200 -0.180 0.000 2.515 378 E HA -0.039 4.311 4.350 0.001 0.000 0.201 378 E C 0.173 176.742 176.600 -0.052 0.000 1.071 378 E CA 0.551 56.954 56.400 0.005 0.000 0.880 378 E CB -0.239 29.495 29.700 0.056 0.000 0.828 378 E HN 0.604 nan 8.360 nan 0.000 0.540 379 D N 0.701 121.046 120.400 -0.090 0.000 2.349 379 D HA -0.061 4.579 4.640 0.001 0.000 0.215 379 D C 0.509 176.740 176.300 -0.114 0.000 1.016 379 D CA 0.167 54.188 54.000 0.035 0.000 0.870 379 D CB 0.107 41.094 40.800 0.312 0.000 0.917 379 D HN -0.001 nan 8.370 nan 0.000 0.524 380 N N 1.899 120.338 118.700 -0.435 0.000 2.426 380 N HA 0.059 4.800 4.740 0.001 0.000 0.257 380 N C -1.665 173.649 175.510 -0.327 0.000 1.002 380 N CA -1.944 50.797 53.050 -0.513 0.000 0.942 380 N CB 1.810 39.857 38.487 -0.733 0.000 1.112 380 N HN -0.208 nan 8.380 nan 0.000 0.499 381 P HA -0.130 nan 4.420 nan 0.000 0.223 381 P C -0.101 176.705 177.300 -0.825 0.000 1.144 381 P CA 1.328 64.141 63.100 -0.477 0.000 0.783 381 P CB 0.019 31.454 31.700 -0.443 0.000 0.771 382 Y N -2.036 118.006 120.300 -0.431 0.000 2.681 382 Y HA 0.313 4.863 4.550 0.001 0.000 0.267 382 Y C 0.550 175.739 175.900 -1.184 0.000 1.166 382 Y CA -0.964 56.701 58.100 -0.725 0.000 1.209 382 Y CB -0.324 37.892 38.460 -0.408 0.000 1.161 382 Y HN -0.182 nan 8.280 nan 0.000 0.534 383 F N 1.485 120.817 119.950 -1.030 0.000 2.410 383 F HA 0.589 5.117 4.527 0.001 0.000 0.349 383 F C -1.216 174.008 175.800 -0.960 0.000 1.117 383 F CA -1.541 55.896 58.000 -0.939 0.000 1.104 383 F CB 0.234 38.811 39.000 -0.704 0.000 1.122 383 F HN -0.209 nan 8.300 nan 0.000 0.483 384 F N 4.716 124.061 119.950 -1.008 0.000 2.546 384 F HA 0.569 5.096 4.527 0.001 0.000 0.320 384 F C -0.451 174.787 175.800 -0.937 0.000 1.076 384 F CA -1.185 56.366 58.000 -0.748 0.000 0.928 384 F CB 1.973 40.729 39.000 -0.406 0.000 1.189 384 F HN 0.359 nan 8.300 nan 0.000 0.465 385 K N 0.974 121.169 120.400 -0.341 0.000 2.535 385 K HA 0.762 5.082 4.320 0.001 0.000 0.250 385 K C -0.759 175.807 176.600 -0.057 0.000 0.948 385 K CA -0.425 55.726 56.287 -0.227 0.000 0.796 385 K CB 1.976 34.387 32.500 -0.149 0.000 1.216 385 K HN 0.902 nan 8.250 nan 0.000 0.432 386 G N 0.140 108.938 108.800 -0.002 0.000 3.021 386 G HA2 0.187 4.147 3.960 0.001 0.000 0.290 386 G HA3 0.187 4.147 3.960 0.001 0.000 0.290 386 G C 0.265 175.201 174.900 0.060 0.000 1.291 386 G CA -0.208 44.911 45.100 0.032 0.000 0.834 386 G HN 0.540 nan 8.290 nan 0.000 0.564 387 S N -1.050 114.688 115.700 0.064 0.000 2.489 387 S HA 0.201 4.672 4.470 0.001 0.000 0.228 387 S C 2.061 176.709 174.600 0.080 0.000 0.995 387 S CA 1.492 59.730 58.200 0.065 0.000 0.934 387 S CB 0.091 63.322 63.200 0.052 0.000 0.771 387 S HN 1.143 nan 8.310 nan 0.000 0.522 388 A N 0.914 123.801 122.820 0.112 0.000 2.147 388 A HA 0.663 4.984 4.320 0.001 0.000 0.211 388 A C 1.234 178.919 177.584 0.168 0.000 1.160 388 A CA 0.537 52.651 52.037 0.127 0.000 0.781 388 A CB -0.326 18.781 19.000 0.178 0.000 0.842 388 A HN 1.163 nan 8.150 nan 0.000 0.475 389 G N -0.768 108.147 108.800 0.192 0.000 2.352 389 G HA2 0.410 4.370 3.960 0.001 0.000 0.283 389 G HA3 0.410 4.370 3.960 0.001 0.000 0.283 389 G C -1.359 173.635 174.900 0.157 0.000 1.308 389 G CA -0.185 45.041 45.100 0.211 0.000 0.892 389 G HN 0.736 nan 8.290 nan 0.000 0.504 390 E N -1.189 119.110 120.200 0.165 0.000 2.408 390 E HA 0.799 5.149 4.350 0.001 0.000 0.275 390 E C -0.028 176.519 176.600 -0.088 0.000 0.935 390 E CA -0.722 55.637 56.400 -0.069 0.000 0.775 390 E CB 2.433 32.132 29.700 -0.002 0.000 1.277 390 E HN 2.140 nan 8.360 nan 0.000 0.455 391 G N 0.465 108.891 108.800 -0.623 0.000 2.317 391 G HA2 0.326 4.287 3.960 0.001 0.000 0.293 391 G HA3 0.326 4.287 3.960 0.001 0.000 0.293 391 G C -1.547 172.952 174.900 -0.669 0.000 1.287 391 G CA -0.986 43.735 45.100 -0.632 0.000 0.850 391 G HN 0.482 nan 8.290 nan 0.000 0.515 392 I N 0.813 121.166 120.570 -0.362 0.000 2.498 392 I HA 0.656 4.826 4.170 0.001 0.000 0.301 392 I C 1.113 177.159 176.117 -0.118 0.000 0.984 392 I CA -0.097 61.035 61.300 -0.280 0.000 1.204 392 I CB 1.840 39.737 38.000 -0.172 0.000 1.362 392 I HN 0.810 nan 8.210 nan 0.000 0.471 393 G N 2.756 111.493 108.800 -0.105 0.000 3.407 393 G HA2 0.858 4.819 3.960 0.001 0.000 0.187 393 G HA3 0.858 4.819 3.960 0.001 0.000 0.187 393 G C -0.418 174.372 174.900 -0.182 0.000 1.262 393 G CA -0.298 44.876 45.100 0.124 0.000 0.808 393 G HN 0.921 nan 8.290 nan 0.000 0.687 394 G N -1.908 106.894 108.800 0.002 0.000 2.328 394 G HA2 0.448 4.408 3.960 0.001 0.000 0.295 394 G HA3 0.448 4.408 3.960 0.001 0.000 0.295 394 G C -2.804 171.963 174.900 -0.222 0.000 1.413 394 G CA 0.023 44.856 45.100 -0.445 0.000 0.817 394 G HN 0.263 nan 8.290 nan 0.000 0.546 395 P HA 0.004 nan 4.420 nan 0.000 0.233 395 P C 1.305 178.662 177.300 0.094 0.000 1.167 395 P CA 0.677 63.755 63.100 -0.036 0.000 0.770 395 P CB 0.036 31.683 31.700 -0.089 0.000 0.837 396 H N 0.215 119.306 119.070 0.036 0.000 2.290 396 H HA -0.095 4.461 4.556 0.001 0.000 0.298 396 H C 1.323 176.766 175.328 0.192 0.000 1.087 396 H CA 1.535 57.669 56.048 0.143 0.000 1.291 396 H CB 0.095 29.993 29.762 0.228 0.000 1.369 396 H HN -0.026 nan 8.280 nan 0.000 0.492 397 I N -0.590 120.191 120.570 0.351 0.000 3.339 397 I HA 0.180 4.350 4.170 0.001 0.000 0.285 397 I C 1.495 177.695 176.117 0.137 0.000 1.201 397 I CA 1.110 62.547 61.300 0.229 0.000 1.434 397 I CB -0.247 37.941 38.000 0.314 0.000 1.152 397 I HN 0.455 nan 8.210 nan 0.000 0.443 398 G N 0.262 109.188 108.800 0.209 0.000 2.422 398 G HA2 -0.148 3.812 3.960 0.001 0.000 0.607 398 G HA3 -0.148 3.812 3.960 0.001 0.000 0.607 398 G C -0.539 174.493 174.900 0.220 0.000 1.270 398 G CA -0.861 44.348 45.100 0.182 0.000 0.992 398 G HN 0.125 nan 8.290 nan 0.000 0.499 399 Y N 1.473 121.721 120.300 -0.086 0.000 2.788 399 Y HA 0.227 4.777 4.550 0.001 0.000 0.341 399 Y C 1.320 176.740 175.900 -0.799 0.000 1.258 399 Y CA 0.650 58.495 58.100 -0.425 0.000 1.503 399 Y CB 0.215 38.538 38.460 -0.228 0.000 1.325 399 Y HN 0.820 nan 8.280 nan 0.000 0.614 403 W N 8.995 130.213 121.300 -0.137 0.000 2.331 403 W HA 0.522 5.182 4.660 0.001 0.000 0.306 403 W C -2.079 174.451 176.519 0.019 0.000 1.162 403 W CA -1.942 55.376 57.345 -0.044 0.000 1.232 403 W CB 0.501 29.945 29.460 -0.027 0.000 1.235 403 W HN 0.278 nan 8.180 nan 0.000 0.479 411 A N 0.893 123.669 122.820 -0.073 0.000 1.898 411 A HA 0.003 4.323 4.320 0.001 0.000 0.216 411 A C 1.727 179.266 177.584 -0.075 0.000 1.181 411 A CA 1.368 53.340 52.037 -0.109 0.000 0.620 411 A CB -0.782 18.116 19.000 -0.170 0.000 0.819 411 A HN 0.320 nan 8.150 nan 0.000 0.442 412 F N 0.857 120.787 119.950 -0.034 0.000 2.202 412 F HA -0.173 4.355 4.527 0.001 0.000 0.301 412 F C 2.594 178.422 175.800 0.045 0.000 1.082 412 F CA 1.782 59.791 58.000 0.014 0.000 1.313 412 F CB -0.001 38.981 39.000 -0.029 0.000 1.024 412 F HN 0.380 nan 8.300 nan 0.000 0.495 413 T N -3.955 110.727 114.554 0.212 0.000 3.105 413 T HA 0.136 4.487 4.350 0.001 0.000 0.253 413 T C 0.653 175.411 174.700 0.096 0.000 1.047 413 T CA -0.080 62.109 62.100 0.149 0.000 0.944 413 T CB -0.169 68.796 68.868 0.161 0.000 1.016 413 T HN 0.029 nan 8.240 nan 0.000 0.544 414 S N 0.951 116.678 115.700 0.045 0.000 2.580 414 S HA 0.223 4.693 4.470 0.001 0.000 0.274 414 S C 0.560 175.168 174.600 0.012 0.000 1.329 414 S CA -0.469 57.732 58.200 0.002 0.000 1.036 414 S CB 0.812 63.983 63.200 -0.048 0.000 0.919 414 S HN 0.546 nan 8.310 nan 0.000 0.515 415 Q N 2.171 121.975 119.800 0.007 0.000 2.157 415 Q HA 0.262 4.602 4.340 0.001 0.000 0.229 415 Q C -0.889 175.108 176.000 -0.005 0.000 0.827 415 Q CA -0.200 55.609 55.803 0.010 0.000 1.055 415 Q CB 0.392 29.144 28.738 0.023 0.000 1.157 415 Q HN 0.637 nan 8.270 nan 0.000 0.482 416 N N -0.081 118.608 118.700 -0.019 0.000 2.454 416 N HA 0.083 4.823 4.740 0.001 0.000 0.291 416 N C -0.407 175.083 175.510 -0.032 0.000 1.079 416 N CA -0.176 52.860 53.050 -0.024 0.000 0.893 416 N CB 1.495 39.966 38.487 -0.027 0.000 1.512 416 N HN -0.205 nan 8.380 nan 0.000 0.497 417 D N 2.126 122.508 120.400 -0.029 0.000 2.123 417 D HA -0.119 4.521 4.640 0.001 0.000 0.196 417 D C 1.656 177.935 176.300 -0.035 0.000 0.992 417 D CA 1.716 55.695 54.000 -0.034 0.000 0.833 417 D CB -0.135 40.647 40.800 -0.030 0.000 0.954 417 D HN 0.683 nan 8.370 nan 0.000 0.455 418 A N 0.758 123.561 122.820 -0.028 0.000 1.883 418 A HA -0.254 4.066 4.320 0.001 0.000 0.217 418 A C 2.136 179.702 177.584 -0.030 0.000 1.186 418 A CA 2.016 54.039 52.037 -0.023 0.000 0.624 418 A CB -0.677 18.314 19.000 -0.016 0.000 0.822 418 A HN 0.334 nan 8.150 nan 0.000 0.444 419 E N -0.130 120.044 120.200 -0.043 0.000 2.051 419 E HA -0.187 4.164 4.350 0.001 0.000 0.192 419 E C 1.910 178.468 176.600 -0.070 0.000 0.991 419 E CA 1.422 57.783 56.400 -0.065 0.000 0.799 419 E CB -0.271 29.375 29.700 -0.090 0.000 0.748 419 E HN 0.658 nan 8.360 nan 0.000 0.449 420 I N 1.046 121.576 120.570 -0.068 0.000 2.208 420 I HA -0.294 3.876 4.170 0.001 0.000 0.245 420 I C 2.784 178.866 176.117 -0.058 0.000 1.097 420 I CA 1.361 62.615 61.300 -0.076 0.000 1.363 420 I CB -0.365 37.586 38.000 -0.081 0.000 1.051 420 I HN 0.152 nan 8.210 nan 0.000 0.413 421 K N 0.837 121.211 120.400 -0.043 0.000 2.032 421 K HA -0.228 4.093 4.320 0.001 0.000 0.209 421 K C 2.233 178.828 176.600 -0.007 0.000 1.048 421 K CA 2.327 58.598 56.287 -0.027 0.000 0.927 421 K CB -0.207 32.279 32.500 -0.022 0.000 0.712 421 K HN 0.466 nan 8.250 nan 0.000 0.441 422 T N -1.078 113.474 114.554 -0.003 0.000 2.788 422 T HA -0.180 4.170 4.350 0.001 0.000 0.268 422 T C 2.289 177.011 174.700 0.036 0.000 1.044 422 T CA 1.498 63.611 62.100 0.022 0.000 1.139 422 T CB -0.971 67.914 68.868 0.028 0.000 0.867 422 T HN 0.327 nan 8.240 nan 0.000 0.454 423 C N 1.132 120.440 119.300 0.013 0.000 2.432 423 C HA 0.054 4.515 4.460 0.001 0.000 0.277 423 C C 2.798 177.822 174.990 0.057 0.000 1.249 423 C CA 0.177 59.214 59.018 0.032 0.000 1.725 423 C CB -1.267 26.458 27.740 -0.025 0.000 2.028 423 C HN 0.525 nan 8.230 nan 0.000 0.477 424 I N 0.848 121.436 120.570 0.031 0.000 2.226 424 I HA -0.080 4.090 4.170 0.001 0.000 0.245 424 I C 1.559 177.729 176.117 0.087 0.000 1.100 424 I CA 1.273 62.614 61.300 0.068 0.000 1.374 424 I CB -1.294 36.715 38.000 0.015 0.000 1.057 424 I HN 0.447 nan 8.210 nan 0.000 0.413 430 T N -1.040 113.332 114.554 -0.303 0.000 3.228 430 T HA 0.092 4.443 4.350 0.001 0.000 0.278 430 T C 0.792 175.169 174.700 -0.537 0.000 1.014 430 T CA -0.242 61.509 62.100 -0.581 0.000 0.904 430 T CB 0.217 68.385 68.868 -1.168 0.000 1.110 430 T HN -0.054 nan 8.240 nan 0.000 0.541 431 D N 1.403 121.581 120.400 -0.370 0.000 2.339 431 D HA 0.177 4.817 4.640 0.001 0.000 0.217 431 D C 1.305 177.444 176.300 -0.268 0.000 1.050 431 D CA 0.431 54.168 54.000 -0.438 0.000 0.856 431 D CB -0.223 40.345 40.800 -0.386 0.000 0.922 431 D HN 0.573 nan 8.370 nan 0.000 0.518 432 A N -0.093 122.649 122.820 -0.130 0.000 2.832 432 A HA -0.026 4.295 4.320 0.001 0.000 0.280 432 A C 1.692 179.309 177.584 0.055 0.000 1.464 432 A CA 1.409 53.456 52.037 0.016 0.000 0.804 432 A CB -2.335 16.748 19.000 0.138 0.000 1.020 432 A HN 1.392 nan 8.150 nan 0.000 0.563 433 G N -2.592 106.230 108.800 0.036 0.000 2.175 433 G HA2 -0.257 3.703 3.960 0.001 0.000 0.265 433 G HA3 -0.257 3.703 3.960 0.001 0.000 0.265 433 G C 1.714 176.729 174.900 0.191 0.000 0.979 433 G CA 2.008 47.175 45.100 0.111 0.000 0.663 433 G HN 2.441 nan 8.290 nan 0.000 0.533 434 T N -2.668 111.951 114.554 0.108 0.000 2.985 434 T HA 0.356 4.707 4.350 0.001 0.000 0.266 434 T C 2.535 177.204 174.700 -0.052 0.000 1.076 434 T CA 1.649 63.841 62.100 0.153 0.000 1.135 434 T CB -0.119 68.882 68.868 0.222 0.000 0.890 434 T HN 2.206 nan 8.240 nan 0.000 0.480 435 G N 0.667 109.280 108.800 -0.311 0.000 2.143 435 G HA2 -0.167 3.794 3.960 0.001 0.000 0.248 435 G HA3 -0.167 3.794 3.960 0.001 0.000 0.248 435 G C -0.111 174.126 174.900 -1.104 0.000 0.991 435 G CA 0.267 44.748 45.100 -1.032 0.000 0.689 435 G HN 0.557 nan 8.290 nan 0.000 0.522 439 E N 0.928 121.217 120.200 0.149 0.000 2.028 439 E HA -0.044 4.307 4.350 0.001 0.000 0.191 439 E C 0.069 176.267 176.600 -0.671 0.000 0.988 439 E CA 1.389 57.636 56.400 -0.254 0.000 0.799 439 E CB 0.311 29.819 29.700 -0.320 0.000 0.755 439 E HN 0.434 nan 8.360 nan 0.000 0.447 440 S N -1.341 114.172 115.700 -0.313 0.000 2.565 440 S HA 0.515 4.986 4.470 0.001 0.000 0.269 440 S C -0.893 173.780 174.600 0.121 0.000 1.153 440 S CA -0.932 57.114 58.200 -0.257 0.000 0.835 440 S CB 1.215 64.136 63.200 -0.465 0.000 1.122 440 S HN 0.282 nan 8.310 nan 0.000 0.462 441 F N -0.235 119.765 119.950 0.084 0.000 2.626 441 F HA 0.750 5.278 4.527 0.001 0.000 0.311 441 F C -0.652 175.199 175.800 0.085 0.000 1.088 441 F CA -1.166 56.918 58.000 0.140 0.000 0.949 441 F CB 0.811 39.910 39.000 0.166 0.000 1.322 441 F HN 0.711 nan 8.300 nan 0.000 0.461 442 N N 1.516 120.381 118.700 0.275 0.000 2.497 442 N HA 0.110 4.850 4.740 0.001 0.000 0.268 442 N C 0.967 176.598 175.510 0.201 0.000 1.171 442 N CA -0.110 53.011 53.050 0.119 0.000 0.948 442 N CB 1.093 39.643 38.487 0.105 0.000 1.069 442 N HN 0.827 nan 8.380 nan 0.000 0.460 443 K N 1.911 122.325 120.400 0.023 0.000 2.360 443 K HA -0.135 4.185 4.320 0.001 0.000 0.201 443 K C 0.100 176.780 176.600 0.134 0.000 1.046 443 K CA 1.275 57.609 56.287 0.078 0.000 0.940 443 K CB 0.048 32.530 32.500 -0.030 0.000 0.748 443 K HN 0.462 nan 8.250 nan 0.000 0.465 444 N N 0.412 119.174 118.700 0.104 0.000 2.184 444 N HA 0.010 4.751 4.740 0.001 0.000 0.206 444 N C -1.067 174.502 175.510 0.099 0.000 1.151 444 N CA 0.260 53.362 53.050 0.087 0.000 0.878 444 N CB 0.886 39.401 38.487 0.046 0.000 1.014 444 N HN 0.282 nan 8.380 nan 0.000 0.512 445 D N -0.559 119.925 120.400 0.141 0.000 2.362 445 D HA 0.231 4.872 4.640 0.001 0.000 0.232 445 D C -2.349 174.066 176.300 0.192 0.000 1.329 445 D CA -1.170 52.907 54.000 0.128 0.000 0.944 445 D CB 1.414 42.267 40.800 0.089 0.000 1.471 445 D HN -0.205 nan 8.370 nan 0.000 0.533 446 P HA -0.146 nan 4.420 nan 0.000 0.220 446 P C 0.850 178.312 177.300 0.271 0.000 1.144 446 P CA 1.054 64.230 63.100 0.128 0.000 0.800 446 P CB 0.251 31.851 31.700 -0.167 0.000 0.772 447 K N -1.323 119.209 120.400 0.219 0.000 2.280 447 K HA -0.105 4.216 4.320 0.001 0.000 0.202 447 K C 0.860 177.606 176.600 0.244 0.000 1.047 447 K CA 0.587 57.033 56.287 0.266 0.000 0.942 447 K CB -0.510 32.076 32.500 0.143 0.000 0.739 447 K HN 0.086 nan 8.250 nan 0.000 0.457 448 N N 1.013 119.830 118.700 0.194 0.000 2.645 448 N HA 0.079 4.819 4.740 0.001 0.000 0.233 448 N C -1.262 174.353 175.510 0.175 0.000 1.058 448 N CA -0.562 52.532 53.050 0.073 0.000 0.942 448 N CB -0.006 38.513 38.487 0.053 0.000 1.210 448 N HN -0.024 nan 8.380 nan 0.000 0.512 449 F N -0.256 119.716 119.950 0.037 0.000 2.650 449 F HA 0.776 5.304 4.527 0.001 0.000 0.320 449 F C -0.345 175.410 175.800 -0.075 0.000 1.091 449 F CA -1.055 56.962 58.000 0.028 0.000 0.962 449 F CB 0.809 39.858 39.000 0.082 0.000 1.363 449 F HN 0.098 nan 8.300 nan 0.000 0.482 450 T N -1.156 113.492 114.554 0.157 0.000 2.912 450 T HA 0.595 4.946 4.350 0.001 0.000 0.288 450 T C -0.678 174.092 174.700 0.117 0.000 1.030 450 T CA -1.023 61.084 62.100 0.013 0.000 1.020 450 T CB 1.490 70.329 68.868 -0.048 0.000 1.056 450 T HN 0.968 nan 8.240 nan 0.000 0.480 451 R N 0.383 120.903 120.500 0.034 0.000 2.532 451 R HA -0.154 4.186 4.340 0.001 0.000 0.317 451 R C 1.071 177.472 176.300 0.168 0.000 1.026 451 R CA 0.385 56.509 56.100 0.040 0.000 0.846 451 R CB -1.545 28.698 30.300 -0.094 0.000 2.375 451 R HN 0.996 nan 8.270 nan 0.000 0.497 452 A N 2.076 125.016 122.820 0.201 0.000 2.015 452 A HA -0.109 4.211 4.320 0.001 0.000 0.219 452 A C 0.591 178.319 177.584 0.240 0.000 1.163 452 A CA 1.166 53.334 52.037 0.219 0.000 0.646 452 A CB 0.017 19.168 19.000 0.251 0.000 0.806 452 A HN 0.660 nan 8.150 nan 0.000 0.448 453 W N -0.263 121.028 121.300 -0.016 0.000 2.394 453 W HA 0.577 5.237 4.660 0.001 0.000 0.312 453 W C -1.783 174.762 176.519 0.044 0.000 0.981 453 W CA -2.247 55.054 57.345 -0.074 0.000 1.519 453 W CB 0.530 29.925 29.460 -0.109 0.000 1.304 453 W HN 0.050 nan 8.180 nan 0.000 0.412 454 F N 5.415 125.376 119.950 0.018 0.000 2.451 454 F HA 0.478 5.006 4.527 0.001 0.000 0.367 454 F C 1.208 177.001 175.800 -0.012 0.000 1.100 454 F CA -0.940 57.008 58.000 -0.086 0.000 1.171 454 F CB 0.252 39.221 39.000 -0.052 0.000 1.405 454 F HN 0.420 nan 8.300 nan 0.000 0.482 455 A N 4.764 127.732 122.820 0.246 0.000 1.903 455 A HA -0.259 4.062 4.320 0.001 0.000 0.219 455 A C 2.030 179.781 177.584 0.278 0.000 1.191 455 A CA 2.065 54.250 52.037 0.247 0.000 0.638 455 A CB -1.397 17.698 19.000 0.158 0.000 0.823 455 A HN 0.819 nan 8.150 nan 0.000 0.451 456 W N 0.831 122.184 121.300 0.088 0.000 2.335 456 W HA -0.204 4.456 4.660 0.001 0.000 0.311 456 W C 2.108 178.512 176.519 -0.191 0.000 1.213 456 W CA 2.096 59.400 57.345 -0.068 0.000 1.274 456 W CB -0.595 28.825 29.460 -0.067 0.000 1.148 456 W HN 0.407 nan 8.180 nan 0.000 0.498 457 Q N 0.202 119.700 119.800 -0.503 0.000 2.084 457 Q HA -0.167 4.173 4.340 0.001 0.000 0.202 457 Q C 1.828 177.766 176.000 -0.103 0.000 0.978 457 Q CA 1.680 57.163 55.803 -0.535 0.000 0.844 457 Q CB -1.106 27.227 28.738 -0.676 0.000 0.898 457 Q HN 0.440 nan 8.270 nan 0.000 0.426 458 N N 0.052 118.780 118.700 0.046 0.000 2.188 458 N HA -0.087 4.653 4.740 0.001 0.000 0.184 458 N C 1.752 177.380 175.510 0.197 0.000 1.018 458 N CA 1.399 54.550 53.050 0.168 0.000 0.858 458 N CB -0.411 38.231 38.487 0.258 0.000 0.989 458 N HN 0.212 nan 8.380 nan 0.000 0.426 459 T N 1.703 116.355 114.554 0.164 0.000 2.788 459 T HA -0.062 4.289 4.350 0.001 0.000 0.268 459 T C 1.932 176.759 174.700 0.211 0.000 1.044 459 T CA 0.459 62.639 62.100 0.133 0.000 1.139 459 T CB -0.203 68.721 68.868 0.093 0.000 0.867 459 T HN 0.019 nan 8.240 nan 0.000 0.454 460 L N 0.428 121.774 121.223 0.205 0.000 2.046 460 L HA 0.109 4.450 4.340 0.001 0.000 0.208 460 L C 1.936 179.005 176.870 0.331 0.000 1.077 460 L CA 1.476 56.469 54.840 0.255 0.000 0.747 460 L CB -0.844 41.255 42.059 0.066 0.000 0.896 460 L HN 0.284 nan 8.230 nan 0.000 0.432 461 F N -0.325 119.691 119.950 0.111 0.000 2.146 461 F HA -0.070 4.457 4.527 0.001 0.000 0.298 461 F C 2.178 178.060 175.800 0.136 0.000 1.096 461 F CA 1.549 59.596 58.000 0.080 0.000 1.275 461 F CB -0.543 38.466 39.000 0.014 0.000 1.008 461 F HN 0.105 nan 8.300 nan 0.000 0.480 462 G N -0.517 108.413 108.800 0.217 0.000 2.408 462 G HA2 -0.275 3.685 3.960 0.001 0.000 0.217 462 G HA3 -0.275 3.685 3.960 0.001 0.000 0.217 462 G C 1.527 176.607 174.900 0.301 0.000 1.150 462 G CA 0.772 45.947 45.100 0.125 0.000 0.776 462 G HN 0.480 nan 8.290 nan 0.000 0.542 463 E N -0.304 120.128 120.200 0.386 0.000 2.077 463 E HA -0.114 4.236 4.350 0.001 0.000 0.193 463 E C 2.380 179.175 176.600 0.324 0.000 0.989 463 E CA 0.781 57.453 56.400 0.454 0.000 0.800 463 E CB -0.161 29.875 29.700 0.561 0.000 0.746 463 E HN 0.300 nan 8.360 nan 0.000 0.452 464 L N 1.230 122.518 121.223 0.108 0.000 1.994 464 L HA -0.197 4.143 4.340 0.001 0.000 0.208 464 L C 2.175 178.858 176.870 -0.312 0.000 1.071 464 L CA 1.546 56.121 54.840 -0.442 0.000 0.745 464 L CB -0.558 41.057 42.059 -0.741 0.000 0.892 464 L HN 0.224 nan 8.230 nan 0.000 0.431 465 I N -0.695 119.696 120.570 -0.299 0.000 2.163 465 I HA -0.264 3.907 4.170 0.001 0.000 0.243 465 I C 2.537 178.560 176.117 -0.157 0.000 1.085 465 I CA 1.289 62.440 61.300 -0.249 0.000 1.347 465 I CB -1.374 36.510 38.000 -0.194 0.000 1.044 465 I HN 0.345 nan 8.210 nan 0.000 0.408 466 L N 1.198 122.418 121.223 -0.004 0.000 2.046 466 L HA -0.202 4.139 4.340 0.001 0.000 0.208 466 L C 2.577 179.437 176.870 -0.017 0.000 1.077 466 L CA 1.900 56.717 54.840 -0.039 0.000 0.747 466 L CB -0.801 41.285 42.059 0.045 0.000 0.896 466 L HN 0.174 nan 8.230 nan 0.000 0.432 467 K N -0.621 119.803 120.400 0.039 0.000 2.026 467 K HA -0.172 4.148 4.320 0.001 0.000 0.208 467 K C 2.096 178.686 176.600 -0.016 0.000 1.048 467 K CA 1.762 58.087 56.287 0.064 0.000 0.929 467 K CB -0.235 32.356 32.500 0.153 0.000 0.713 467 K HN 0.410 nan 8.250 nan 0.000 0.439 468 L N 0.775 121.946 121.223 -0.087 0.000 2.017 468 L HA -0.196 4.145 4.340 0.001 0.000 0.208 468 L C 2.491 179.301 176.870 -0.100 0.000 1.073 468 L CA 1.000 55.776 54.840 -0.107 0.000 0.745 468 L CB -0.518 41.447 42.059 -0.157 0.000 0.894 468 L HN 0.032 nan 8.230 nan 0.000 0.432 469 V N -0.032 119.803 119.914 -0.133 0.000 2.295 469 V HA -0.265 3.856 4.120 0.001 0.000 0.246 469 V C 2.020 178.063 176.094 -0.086 0.000 1.049 469 V CA 1.850 64.063 62.300 -0.146 0.000 1.024 469 V CB -0.713 30.971 31.823 -0.233 0.000 0.648 469 V HN 0.496 nan 8.190 nan 0.000 0.447 470 N N 0.109 118.778 118.700 -0.052 0.000 2.585 470 N HA -0.115 4.626 4.740 0.001 0.000 0.188 470 N C 1.392 176.899 175.510 -0.005 0.000 1.102 470 N CA 0.774 53.818 53.050 -0.010 0.000 0.920 470 N CB -0.129 38.369 38.487 0.018 0.000 0.963 470 N HN 0.638 nan 8.380 nan 0.000 0.447 471 E N -0.599 119.591 120.200 -0.017 0.000 2.501 471 E HA 0.186 4.536 4.350 0.001 0.000 0.200 471 E C 0.363 176.950 176.600 -0.022 0.000 1.016 471 E CA -0.281 56.112 56.400 -0.011 0.000 0.921 471 E CB 0.285 29.981 29.700 -0.006 0.000 1.034 471 E HN 0.229 nan 8.360 nan 0.000 0.468 472 G N 2.594 111.375 108.800 -0.033 0.000 2.246 472 G HA2 -0.321 3.639 3.960 0.001 0.000 0.273 472 G HA3 -0.321 3.639 3.960 0.001 0.000 0.273 472 G C 0.397 175.269 174.900 -0.046 0.000 1.055 472 G CA 0.334 45.412 45.100 -0.036 0.000 0.851 472 G HN 0.222 nan 8.290 nan 0.000 0.500 473 K N -0.088 120.276 120.400 -0.061 0.000 2.593 473 K HA 0.337 4.657 4.320 0.001 0.000 0.208 473 K C 2.136 178.686 176.600 -0.085 0.000 1.051 473 K CA 0.337 56.584 56.287 -0.067 0.000 1.111 473 K CB 0.656 33.115 32.500 -0.068 0.000 0.849 473 K HN 0.490 nan 8.250 nan 0.000 0.479 474 V N -2.032 117.827 119.914 -0.092 0.000 2.343 474 V HA -0.232 3.889 4.120 0.001 0.000 0.247 474 V C 1.416 177.457 176.094 -0.089 0.000 1.051 474 V CA 1.624 63.857 62.300 -0.111 0.000 1.036 474 V CB -0.269 31.481 31.823 -0.122 0.000 0.654 474 V HN 0.148 nan 8.190 nan 0.000 0.451 475 D N 0.428 120.787 120.400 -0.068 0.000 2.182 475 D HA -0.125 4.515 4.640 0.001 0.000 0.201 475 D C 1.928 178.196 176.300 -0.053 0.000 0.986 475 D CA 1.591 55.558 54.000 -0.055 0.000 0.847 475 D CB -0.293 40.481 40.800 -0.043 0.000 0.942 475 D HN 0.493 nan 8.370 nan 0.000 0.467 476 L N 0.405 121.594 121.223 -0.056 0.000 2.005 476 L HA -0.090 4.250 4.340 0.001 0.000 0.207 476 L C 2.131 178.967 176.870 -0.056 0.000 1.072 476 L CA 1.422 56.231 54.840 -0.052 0.000 0.744 476 L CB -0.532 41.493 42.059 -0.056 0.000 0.895 476 L HN 0.012 nan 8.230 nan 0.000 0.433 477 L N -0.588 120.592 121.223 -0.072 0.000 2.046 477 L HA -0.224 4.117 4.340 0.001 0.000 0.208 477 L C 2.029 178.862 176.870 -0.061 0.000 1.077 477 L CA 1.735 56.531 54.840 -0.073 0.000 0.747 477 L CB -0.742 41.254 42.059 -0.105 0.000 0.896 477 L HN 0.417 nan 8.230 nan 0.000 0.432 478 N N -0.574 118.086 118.700 -0.067 0.000 2.573 478 N HA -0.122 4.618 4.740 0.001 0.000 0.187 478 N C 1.692 177.176 175.510 -0.044 0.000 1.107 478 N CA 0.880 53.894 53.050 -0.059 0.000 0.918 478 N CB 0.081 38.530 38.487 -0.063 0.000 0.966 478 N HN 0.332 nan 8.380 nan 0.000 0.448 479 S N -0.010 115.667 115.700 -0.039 0.000 2.548 479 S HA 0.115 4.585 4.470 0.001 0.000 0.215 479 S C 0.639 175.225 174.600 -0.022 0.000 0.976 479 S CA -0.309 57.873 58.200 -0.029 0.000 0.908 479 S CB 0.072 63.256 63.200 -0.027 0.000 0.781 479 S HN 0.036 nan 8.310 nan 0.000 0.519 480 I N 3.599 124.155 120.570 -0.023 0.000 2.662 480 I HA 0.138 4.309 4.170 0.001 0.000 0.285 480 I C 0.805 176.916 176.117 -0.011 0.000 1.161 480 I CA 0.174 61.467 61.300 -0.012 0.000 1.415 480 I CB -0.607 37.389 38.000 -0.006 0.000 1.385 480 I HN 0.338 nan 8.210 nan 0.000 0.552 481 Q N 0.000 119.797 119.800 -0.005 0.000 2.315 481 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 481 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 481 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 481 Q HN 0.000 nan 8.270 nan 0.000 0.481