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 3on6_1_A DATA FIRST_RESID 39 DATA SEQUENCE YQTNRPETSK RLFVSQAVEQ QIAHIKQLLT NARLAWXFEN CFPNTLDTTV DATA SEQUENCE HFDGKDDTFV YTGDIHAXWL RDSGAQVWPY VQLANKDAEL KKXLAGVIKR DATA SEQUENCE QFKCINIDPY ANAFNXNSEG GEWXSDLTDX KPELHERKWE IDSLCYPIRL DATA SEQUENCE AYHYWKTTGD ASIFSDEWLT AIAKVLKTFK EQQRKEDPKG PYRFQRKTER DATA SEQUENCE ALDTXTNDGW GNPVKPVGLI ASAFRPSDDA TTFQFLVPSN FFAVTSLRKA DATA SEQUENCE AEILNTVNKK PDLAKECTTL SNEVEAALKK YAVYNHPKYG KIYAFEVDGF DATA SEQUENCE GNQLLXDDAN VPSLIALPYL GDVKVNDPIY QNTRKFVWSE DNPYFFKGTA DATA SEQUENCE GEGIGGPHIG YDXIWPXSIX XKAFTSQNDA EIKTCIKXLX DTDAGTGFXH DATA SEQUENCE ESFHKNDPKN FTRSWFAWQN 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 0.000 175.813 175.900 -0.146 0.000 1.272 39 Y CA 0.000 57.855 58.100 -0.409 0.000 1.940 39 Y CB 0.000 38.163 38.460 -0.495 0.000 1.050 40 Q N 1.098 120.921 119.800 0.039 0.000 2.332 40 Q HA 0.190 4.531 4.340 0.002 0.000 0.263 40 Q C 0.552 176.782 176.000 0.384 0.000 0.979 40 Q CA 0.007 55.911 55.803 0.168 0.000 0.885 40 Q CB 1.474 30.267 28.738 0.093 0.000 1.218 40 Q HN 0.504 nan 8.270 nan 0.000 0.405 41 T N 1.496 116.247 114.554 0.329 0.000 2.932 41 T HA 0.011 4.362 4.350 0.002 0.000 0.312 41 T C 0.829 175.662 174.700 0.222 0.000 1.071 41 T CA -0.226 62.053 62.100 0.299 0.000 1.128 41 T CB 0.295 69.256 68.868 0.155 0.000 0.984 41 T HN 0.479 nan 8.240 nan 0.000 0.549 42 N N 2.708 121.457 118.700 0.082 0.000 2.280 42 N HA 0.125 4.866 4.740 0.002 0.000 0.192 42 N C 0.421 176.024 175.510 0.154 0.000 1.109 42 N CA 0.027 53.132 53.050 0.091 0.000 0.855 42 N CB 0.136 38.599 38.487 -0.040 0.000 0.974 42 N HN 0.529 nan 8.380 nan 0.000 0.482 43 R N 1.276 121.829 120.500 0.089 0.000 2.734 43 R HA 0.126 4.467 4.340 0.002 0.000 0.266 43 R C -2.096 174.252 176.300 0.080 0.000 1.044 43 R CA -0.950 55.214 56.100 0.108 0.000 1.128 43 R CB -0.329 30.014 30.300 0.071 0.000 1.010 43 R HN 0.025 nan 8.270 nan 0.000 0.461 44 P HA -0.064 nan 4.420 nan 0.000 0.269 44 P C -0.679 176.639 177.300 0.029 0.000 1.215 44 P CA -0.186 62.925 63.100 0.019 0.000 0.780 44 P CB 0.403 32.099 31.700 -0.006 0.000 0.898 45 E N 0.745 120.959 120.200 0.024 0.000 2.653 45 E HA -0.143 4.208 4.350 0.002 0.000 0.264 45 E C 1.058 177.669 176.600 0.019 0.000 0.949 45 E CA 0.447 56.861 56.400 0.023 0.000 0.953 45 E CB 0.320 30.031 29.700 0.017 0.000 0.925 45 E HN 0.444 nan 8.360 nan 0.000 0.475 46 T N 2.220 116.786 114.554 0.019 0.000 2.699 46 T HA -0.241 4.110 4.350 0.002 0.000 0.268 46 T C 1.835 176.538 174.700 0.005 0.000 1.036 46 T CA 2.224 64.332 62.100 0.012 0.000 1.147 46 T CB -0.401 68.473 68.868 0.011 0.000 0.862 46 T HN 0.609 nan 8.240 nan 0.000 0.446 47 S N 0.160 115.863 115.700 0.006 0.000 2.442 47 S HA -0.024 4.447 4.470 0.002 0.000 0.236 47 S C 1.839 176.443 174.600 0.007 0.000 1.007 47 S CA 0.912 59.115 58.200 0.005 0.000 0.965 47 S CB -0.365 62.839 63.200 0.007 0.000 0.773 47 S HN 0.664 nan 8.310 nan 0.000 0.504 48 K N 0.420 120.826 120.400 0.009 0.000 2.367 48 K HA 0.216 4.537 4.320 0.002 0.000 0.194 48 K C 0.210 176.819 176.600 0.015 0.000 1.027 48 K CA -0.195 56.098 56.287 0.010 0.000 1.075 48 K CB 0.263 32.765 32.500 0.003 0.000 0.845 48 K HN 0.330 nan 8.250 nan 0.000 0.529 49 R N 1.366 121.875 120.500 0.015 0.000 2.442 49 R HA 0.101 4.442 4.340 0.002 0.000 0.291 49 R C 1.174 177.494 176.300 0.033 0.000 1.069 49 R CA -0.147 55.968 56.100 0.026 0.000 1.022 49 R CB 0.527 30.838 30.300 0.018 0.000 0.976 49 R HN 0.080 nan 8.270 nan 0.000 0.443 50 L N 2.207 123.466 121.223 0.060 0.000 2.109 50 L HA 0.015 4.356 4.340 0.002 0.000 0.207 50 L C 0.536 177.493 176.870 0.145 0.000 1.086 50 L CA 1.109 55.985 54.840 0.060 0.000 0.760 50 L CB 0.049 42.116 42.059 0.013 0.000 0.910 50 L HN 0.478 nan 8.230 nan 0.000 0.437 51 F N -0.603 119.345 119.950 -0.003 0.000 2.574 51 F HA 0.527 5.055 4.527 0.002 0.000 0.313 51 F C -0.962 174.818 175.800 -0.033 0.000 1.130 51 F CA -0.885 57.115 58.000 -0.000 0.000 0.936 51 F CB 1.555 40.553 39.000 -0.003 0.000 1.219 51 F HN -0.496 nan 8.300 nan 0.000 0.445 52 V N 4.300 123.790 119.914 -0.707 0.000 2.495 52 V HA 0.564 4.685 4.120 0.002 0.000 0.298 52 V C -0.656 175.088 176.094 -0.583 0.000 1.031 52 V CA -0.684 61.353 62.300 -0.439 0.000 0.871 52 V CB 1.651 33.308 31.823 -0.278 0.000 0.988 52 V HN 0.764 nan 8.190 nan 0.000 0.432 53 S N 3.537 119.090 115.700 -0.246 0.000 2.552 53 S HA 0.331 4.802 4.470 0.002 0.000 0.314 53 S C 0.623 175.183 174.600 -0.067 0.000 1.099 53 S CA -0.644 57.483 58.200 -0.121 0.000 1.070 53 S CB 1.714 64.909 63.200 -0.008 0.000 0.998 53 S HN 0.655 nan 8.310 nan 0.000 0.474 54 Q N 3.494 123.262 119.800 -0.054 0.000 2.124 54 Q HA -0.053 4.288 4.340 0.002 0.000 0.202 54 Q C 2.323 178.332 176.000 0.016 0.000 0.977 54 Q CA 1.933 57.725 55.803 -0.018 0.000 0.850 54 Q CB -0.823 27.903 28.738 -0.019 0.000 0.901 54 Q HN 0.895 nan 8.270 nan 0.000 0.429 55 A N 0.163 122.996 122.820 0.023 0.000 1.930 55 A HA -0.102 4.219 4.320 0.002 0.000 0.217 55 A C 2.446 180.092 177.584 0.103 0.000 1.175 55 A CA 1.356 53.424 52.037 0.052 0.000 0.627 55 A CB -0.563 18.466 19.000 0.048 0.000 0.815 55 A HN 0.207 nan 8.150 nan 0.000 0.443 56 V N 0.344 120.313 119.914 0.093 0.000 2.343 56 V HA -0.200 3.921 4.120 0.002 0.000 0.247 56 V C 2.564 178.777 176.094 0.197 0.000 1.051 56 V CA 2.096 64.501 62.300 0.175 0.000 1.036 56 V CB -0.660 31.154 31.823 -0.015 0.000 0.654 56 V HN 0.514 nan 8.190 nan 0.000 0.451 57 E N 0.012 120.276 120.200 0.107 0.000 2.077 57 E HA -0.243 4.108 4.350 0.002 0.000 0.193 57 E C 2.245 178.920 176.600 0.126 0.000 0.989 57 E CA 1.315 57.779 56.400 0.107 0.000 0.800 57 E CB -0.330 29.404 29.700 0.056 0.000 0.746 57 E HN 0.694 nan 8.360 nan 0.000 0.452 58 Q N 0.233 120.095 119.800 0.104 0.000 2.119 58 Q HA -0.190 4.151 4.340 0.002 0.000 0.201 58 Q C 2.218 178.302 176.000 0.140 0.000 0.972 58 Q CA 1.353 57.214 55.803 0.097 0.000 0.847 58 Q CB -0.108 28.662 28.738 0.054 0.000 0.903 58 Q HN 0.121 nan 8.270 nan 0.000 0.433 59 Q N 1.089 120.993 119.800 0.173 0.000 2.084 59 Q HA -0.138 4.203 4.340 0.002 0.000 0.202 59 Q C 1.716 177.875 176.000 0.265 0.000 0.978 59 Q CA 1.463 57.392 55.803 0.210 0.000 0.844 59 Q CB -0.121 28.768 28.738 0.252 0.000 0.898 59 Q HN 0.415 nan 8.270 nan 0.000 0.426 60 I N 0.020 120.780 120.570 0.316 0.000 2.202 60 I HA -0.247 3.924 4.170 0.002 0.000 0.242 60 I C 2.243 178.514 176.117 0.256 0.000 1.091 60 I CA 0.919 62.452 61.300 0.387 0.000 1.368 60 I CB -0.533 37.663 38.000 0.326 0.000 1.058 60 I HN 0.310 nan 8.210 nan 0.000 0.410 61 A N 0.215 123.149 122.820 0.190 0.000 1.908 61 A HA -0.335 3.986 4.320 0.002 0.000 0.218 61 A C 2.197 179.857 177.584 0.127 0.000 1.181 61 A CA 2.359 54.480 52.037 0.139 0.000 0.627 61 A CB -1.046 18.024 19.000 0.117 0.000 0.818 61 A HN 0.550 nan 8.150 nan 0.000 0.445 62 H N -0.363 118.730 119.070 0.038 0.000 2.353 62 H HA -0.059 4.498 4.556 0.002 0.000 0.300 62 H C 1.737 177.032 175.328 -0.055 0.000 1.090 62 H CA 1.902 57.946 56.048 -0.005 0.000 1.327 62 H CB -0.075 29.683 29.762 -0.006 0.000 1.383 62 H HN 0.332 nan 8.280 nan 0.000 0.508 63 I N 0.718 121.197 120.570 -0.152 0.000 2.315 63 I HA -0.179 3.992 4.170 0.002 0.000 0.248 63 I C 2.124 178.078 176.117 -0.272 0.000 1.117 63 I CA 1.185 62.264 61.300 -0.368 0.000 1.404 63 I CB -0.854 36.755 38.000 -0.652 0.000 1.071 63 I HN 0.297 nan 8.210 nan 0.000 0.419 64 K N 0.495 120.839 120.400 -0.093 0.000 2.057 64 K HA -0.198 4.123 4.320 0.002 0.000 0.207 64 K C 2.107 178.666 176.600 -0.068 0.000 1.049 64 K CA 1.273 57.541 56.287 -0.031 0.000 0.931 64 K CB -0.132 32.405 32.500 0.062 0.000 0.714 64 K HN 0.406 nan 8.250 nan 0.000 0.440 65 Q N 0.460 120.209 119.800 -0.084 0.000 2.124 65 Q HA -0.107 4.233 4.340 0.002 0.000 0.202 65 Q C 2.121 178.040 176.000 -0.135 0.000 0.977 65 Q CA 1.126 56.877 55.803 -0.086 0.000 0.850 65 Q CB -0.043 28.657 28.738 -0.064 0.000 0.901 65 Q HN 0.314 nan 8.270 nan 0.000 0.429 66 L N 0.283 121.369 121.223 -0.229 0.000 2.156 66 L HA -0.034 4.307 4.340 0.002 0.000 0.208 66 L C 0.788 177.557 176.870 -0.169 0.000 1.095 66 L CA 0.239 54.943 54.840 -0.227 0.000 0.770 66 L CB -0.067 41.792 42.059 -0.333 0.000 0.914 66 L HN 0.154 nan 8.230 nan 0.000 0.439 67 L N 0.115 121.236 121.223 -0.170 0.000 2.331 67 L HA 0.065 4.406 4.340 0.002 0.000 0.278 67 L C 1.535 178.354 176.870 -0.085 0.000 1.106 67 L CA -0.188 54.573 54.840 -0.133 0.000 0.824 67 L CB 1.292 43.264 42.059 -0.145 0.000 1.142 67 L HN 0.169 nan 8.230 nan 0.000 0.443 68 T N -1.779 112.733 114.554 -0.069 0.000 3.051 68 T HA -0.039 4.312 4.350 0.002 0.000 0.255 68 T C 0.899 175.578 174.700 -0.036 0.000 1.085 68 T CA -0.111 61.961 62.100 -0.046 0.000 1.109 68 T CB -0.059 68.786 68.868 -0.039 0.000 0.921 68 T HN 0.482 nan 8.240 nan 0.000 0.488 69 N N 1.434 120.108 118.700 -0.044 0.000 2.401 69 N HA 0.347 5.088 4.740 0.002 0.000 0.255 69 N C 1.247 176.720 175.510 -0.061 0.000 1.110 69 N CA 0.347 53.373 53.050 -0.040 0.000 0.949 69 N CB 1.413 39.881 38.487 -0.033 0.000 1.110 69 N HN 0.336 nan 8.380 nan 0.000 0.490 70 A N 4.854 127.629 122.820 -0.076 0.000 1.930 70 A HA -0.149 4.172 4.320 0.002 0.000 0.217 70 A C 2.193 179.514 177.584 -0.439 0.000 1.175 70 A CA 1.082 53.029 52.037 -0.150 0.000 0.627 70 A CB -0.258 18.729 19.000 -0.022 0.000 0.815 70 A HN 0.813 nan 8.150 nan 0.000 0.443 71 R N -0.900 119.295 120.500 -0.509 0.000 2.073 71 R HA -0.120 4.221 4.340 0.002 0.000 0.234 71 R C 2.030 178.294 176.300 -0.059 0.000 1.134 71 R CA 1.650 57.438 56.100 -0.519 0.000 0.952 71 R CB -0.403 29.771 30.300 -0.210 0.000 0.850 71 R HN 0.422 nan 8.270 nan 0.000 0.433 72 L N 0.594 121.809 121.223 -0.013 0.000 2.017 72 L HA -0.036 4.305 4.340 0.002 0.000 0.208 72 L C 2.233 179.181 176.870 0.130 0.000 1.073 72 L CA 2.181 57.076 54.840 0.091 0.000 0.745 72 L CB -0.821 41.269 42.059 0.051 0.000 0.894 72 L HN 0.266 nan 8.230 nan 0.000 0.432 73 A N -1.038 121.819 122.820 0.061 0.000 1.908 73 A HA -0.218 4.103 4.320 0.002 0.000 0.218 73 A C 1.288 178.993 177.584 0.202 0.000 1.181 73 A CA 1.196 53.298 52.037 0.108 0.000 0.627 73 A CB -1.305 17.721 19.000 0.044 0.000 0.818 73 A HN 0.627 nan 8.150 nan 0.000 0.445 77 E N 0.951 121.166 120.200 0.026 0.000 2.110 77 E HA -0.193 4.158 4.350 0.002 0.000 0.193 77 E C 1.194 177.719 176.600 -0.124 0.000 0.988 77 E CA 1.950 58.330 56.400 -0.034 0.000 0.804 77 E CB -0.140 29.608 29.700 0.080 0.000 0.745 77 E HN 0.450 nan 8.360 nan 0.000 0.458 78 N N 0.003 118.532 118.700 -0.286 0.000 2.120 78 N HA -0.131 4.610 4.740 0.002 0.000 0.188 78 N C 1.709 177.187 175.510 -0.055 0.000 1.024 78 N CA 1.439 54.274 53.050 -0.358 0.000 0.852 78 N CB -0.484 37.381 38.487 -1.036 0.000 1.003 78 N HN 0.280 nan 8.380 nan 0.000 0.424 79 C N -0.622 118.642 119.300 -0.061 0.000 2.524 79 C HA 0.191 4.652 4.460 0.002 0.000 0.284 79 C C 2.439 177.520 174.990 0.151 0.000 1.346 79 C CA -0.725 58.369 59.018 0.126 0.000 1.739 79 C CB -1.204 26.633 27.740 0.163 0.000 2.119 79 C HN 0.323 nan 8.230 nan 0.000 0.501 80 F N 3.609 123.453 119.950 -0.176 0.000 2.126 80 F HA -0.051 4.477 4.527 0.001 0.000 0.299 80 F C -0.647 175.228 175.800 0.126 0.000 1.096 80 F CA 1.550 59.459 58.000 -0.151 0.000 1.255 80 F CB -1.120 37.490 39.000 -0.650 0.000 0.997 80 F HN 0.193 nan 8.300 nan 0.000 0.479 81 P HA -0.007 nan 4.420 nan 0.000 0.268 81 P C 0.844 178.200 177.300 0.093 0.000 1.329 81 P CA 0.346 63.428 63.100 -0.030 0.000 0.899 81 P CB -0.502 31.196 31.700 -0.003 0.000 1.378 82 N N 0.723 119.520 118.700 0.160 0.000 2.104 82 N HA -0.116 4.625 4.740 0.002 0.000 0.190 82 N C 1.243 176.902 175.510 0.247 0.000 1.024 82 N CA 1.607 54.789 53.050 0.221 0.000 0.853 82 N CB -0.146 38.509 38.487 0.279 0.000 1.008 82 N HN -0.029 nan 8.380 nan 0.000 0.424 83 T N 1.948 116.652 114.554 0.251 0.000 2.684 83 T HA -0.098 4.253 4.350 0.002 0.000 0.267 83 T C 2.006 176.840 174.700 0.224 0.000 1.036 83 T CA 1.100 63.355 62.100 0.257 0.000 1.148 83 T CB -0.169 68.860 68.868 0.268 0.000 0.863 83 T HN 0.214 nan 8.240 nan 0.000 0.436 84 L N 0.661 121.985 121.223 0.168 0.000 2.056 84 L HA -0.077 4.264 4.340 0.002 0.000 0.207 84 L C 2.466 179.432 176.870 0.160 0.000 1.078 84 L CA 1.087 56.005 54.840 0.131 0.000 0.749 84 L CB -0.646 41.429 42.059 0.027 0.000 0.901 84 L HN 0.146 nan 8.230 nan 0.000 0.433 85 D N -0.295 120.185 120.400 0.133 0.000 2.144 85 D HA -0.145 4.496 4.640 0.002 0.000 0.199 85 D C 2.044 178.423 176.300 0.132 0.000 0.984 85 D CA 2.084 56.151 54.000 0.112 0.000 0.834 85 D CB 0.027 40.886 40.800 0.098 0.000 0.955 85 D HN 0.435 nan 8.370 nan 0.000 0.465 86 T N -4.610 110.073 114.554 0.216 0.000 2.986 86 T HA 0.085 4.436 4.350 0.002 0.000 0.264 86 T C 1.360 176.352 174.700 0.488 0.000 0.964 86 T CA 0.686 62.970 62.100 0.307 0.000 0.895 86 T CB 0.308 69.372 68.868 0.327 0.000 1.163 86 T HN 0.098 nan 8.240 nan 0.000 0.517 87 T N -0.912 113.876 114.554 0.390 0.000 3.041 87 T HA 0.418 4.769 4.350 0.002 0.000 0.276 87 T C 0.044 174.982 174.700 0.396 0.000 0.948 87 T CA -0.123 62.241 62.100 0.440 0.000 0.885 87 T CB 0.221 69.294 68.868 0.341 0.000 1.175 87 T HN 0.129 nan 8.240 nan 0.000 0.529 88 V N 3.343 123.392 119.914 0.224 0.000 2.383 88 V HA 0.383 4.503 4.120 0.002 0.000 0.275 88 V C -0.458 175.687 176.094 0.086 0.000 1.036 88 V CA -0.672 61.721 62.300 0.155 0.000 0.889 88 V CB 0.644 32.488 31.823 0.036 0.000 0.985 88 V HN 0.522 nan 8.190 nan 0.000 0.459 89 H N 5.523 124.748 119.070 0.259 0.000 2.632 89 H HA 0.254 4.811 4.556 0.002 0.000 0.258 89 H C -0.881 174.609 175.328 0.271 0.000 1.278 89 H CA -0.344 55.872 56.048 0.279 0.000 1.352 89 H CB 1.053 30.997 29.762 0.304 0.000 1.418 89 H HN 0.556 nan 8.280 nan 0.000 0.513 90 F N 4.306 124.347 119.950 0.152 0.000 2.411 90 F HA 0.091 4.619 4.527 0.002 0.000 0.350 90 F C 1.049 176.927 175.800 0.130 0.000 1.114 90 F CA -1.404 56.655 58.000 0.099 0.000 1.135 90 F CB 0.957 39.988 39.000 0.051 0.000 1.120 90 F HN 0.372 nan 8.300 nan 0.000 0.495 91 D N 2.744 122.911 120.400 -0.388 0.000 2.340 91 D HA 0.130 4.771 4.640 0.002 0.000 0.220 91 D C 1.566 177.488 176.300 -0.629 0.000 1.039 91 D CA 0.731 54.512 54.000 -0.365 0.000 0.866 91 D CB -0.132 40.572 40.800 -0.161 0.000 0.913 91 D HN 0.908 nan 8.370 nan 0.000 0.523 92 G N 0.122 108.022 108.800 -1.500 0.000 2.199 92 G HA2 -0.340 3.621 3.960 0.002 0.000 0.254 92 G HA3 -0.340 3.621 3.960 0.002 0.000 0.254 92 G C 0.839 175.438 174.900 -0.502 0.000 0.982 92 G CA 0.677 45.167 45.100 -1.016 0.000 0.632 92 G HN 0.521 nan 8.290 nan 0.000 0.529 93 K N -1.238 118.910 120.400 -0.421 0.000 3.959 93 K HA 0.352 4.673 4.320 0.002 0.000 0.251 93 K C 0.367 177.020 176.600 0.088 0.000 1.293 93 K CA 0.070 56.316 56.287 -0.069 0.000 1.563 93 K CB 0.330 32.787 32.500 -0.071 0.000 2.393 93 K HN -0.035 nan 8.250 nan 0.000 0.488 94 D N 0.567 121.000 120.400 0.055 0.000 2.479 94 D HA 0.124 4.765 4.640 0.002 0.000 0.218 94 D C -1.155 175.195 176.300 0.082 0.000 1.177 94 D CA 0.308 54.358 54.000 0.083 0.000 0.830 94 D CB 0.802 41.623 40.800 0.036 0.000 1.014 94 D HN 0.172 nan 8.370 nan 0.000 0.503 95 D N -0.210 120.258 120.400 0.114 0.000 2.896 95 D HA 0.321 4.962 4.640 0.002 0.000 0.241 95 D C -1.235 175.193 176.300 0.214 0.000 1.188 95 D CA -0.259 53.804 54.000 0.105 0.000 0.879 95 D CB 1.612 42.447 40.800 0.058 0.000 1.553 95 D HN -0.338 nan 8.370 nan 0.000 0.515 96 T N 3.316 117.968 114.554 0.162 0.000 2.881 96 T HA 0.349 4.700 4.350 0.002 0.000 0.291 96 T C -1.100 173.670 174.700 0.116 0.000 0.990 96 T CA -0.455 61.752 62.100 0.178 0.000 0.976 96 T CB 0.331 69.226 68.868 0.045 0.000 0.970 96 T HN 0.241 nan 8.240 nan 0.000 0.438 97 F N 3.645 123.608 119.950 0.021 0.000 2.421 97 F HA 0.669 5.197 4.527 0.002 0.000 0.337 97 F C -0.642 175.123 175.800 -0.057 0.000 1.105 97 F CA -0.725 57.225 58.000 -0.082 0.000 1.049 97 F CB 1.038 39.942 39.000 -0.159 0.000 1.139 97 F HN 0.264 nan 8.300 nan 0.000 0.479 98 V N 6.882 126.414 119.914 -0.638 0.000 2.409 98 V HA 0.257 4.378 4.120 0.002 0.000 0.290 98 V C -0.807 175.047 176.094 -0.401 0.000 1.017 98 V CA -0.930 61.194 62.300 -0.294 0.000 0.841 98 V CB 0.678 32.383 31.823 -0.197 0.000 1.003 98 V HN 0.590 nan 8.190 nan 0.000 0.426 99 Y N 2.123 122.422 120.300 -0.001 0.000 2.314 99 Y HA 0.236 4.786 4.550 0.002 0.000 0.334 99 Y C 2.082 177.939 175.900 -0.073 0.000 1.266 99 Y CA 0.502 58.591 58.100 -0.019 0.000 1.391 99 Y CB 1.162 39.664 38.460 0.071 0.000 1.306 99 Y HN 0.755 nan 8.280 nan 0.000 0.558 100 T N -1.907 112.675 114.554 0.047 0.000 3.055 100 T HA 0.379 4.730 4.350 0.002 0.000 0.265 100 T C 1.050 175.586 174.700 -0.273 0.000 1.111 100 T CA 0.711 62.764 62.100 -0.079 0.000 1.118 100 T CB -0.432 68.323 68.868 -0.188 0.000 0.909 100 T HN 1.107 nan 8.240 nan 0.000 0.501 101 G N 2.291 110.736 108.800 -0.593 0.000 2.436 101 G HA2 -0.170 3.791 3.960 0.002 0.000 0.205 101 G HA3 -0.170 3.791 3.960 0.002 0.000 0.205 101 G C -0.097 173.911 174.900 -1.487 0.000 1.188 101 G CA 0.339 44.398 45.100 -1.735 0.000 1.267 101 G HN 0.499 nan 8.290 nan 0.000 0.536 102 D N 0.979 120.854 120.400 -0.876 0.000 2.363 102 D HA 0.212 4.853 4.640 0.002 0.000 0.226 102 D C 0.985 177.186 176.300 -0.165 0.000 1.020 102 D CA 0.384 54.228 54.000 -0.260 0.000 0.892 102 D CB -0.076 40.745 40.800 0.035 0.000 0.900 102 D HN 0.593 nan 8.370 nan 0.000 0.531 103 I N 0.719 121.153 120.570 -0.226 0.000 2.355 103 I HA 0.138 4.309 4.170 0.002 0.000 0.288 103 I C -0.405 175.729 176.117 0.028 0.000 0.999 103 I CA -1.040 60.215 61.300 -0.075 0.000 1.163 103 I CB 1.129 39.051 38.000 -0.129 0.000 1.316 103 I HN -0.125 nan 8.210 nan 0.000 0.454 104 H N 6.366 125.428 119.070 -0.014 0.000 2.799 104 H HA 0.626 5.183 4.556 0.002 0.000 0.225 104 H C -0.336 175.153 175.328 0.269 0.000 1.904 104 H CA -0.037 56.050 56.048 0.065 0.000 1.344 104 H CB -0.040 29.691 29.762 -0.052 0.000 1.744 104 H HN 0.737 nan 8.280 nan 0.000 0.542 108 L N 1.680 122.989 121.223 0.142 0.000 2.012 108 L HA -0.235 4.106 4.340 0.002 0.000 0.210 108 L C 2.575 179.438 176.870 -0.012 0.000 1.073 108 L CA 1.886 56.763 54.840 0.062 0.000 0.748 108 L CB -0.499 41.632 42.059 0.120 0.000 0.891 108 L HN 0.465 nan 8.230 nan 0.000 0.431 109 R N 0.636 121.121 120.500 -0.026 0.000 2.088 109 R HA -0.210 4.131 4.340 0.002 0.000 0.232 109 R C 1.894 177.687 176.300 -0.845 0.000 1.136 109 R CA 2.457 58.265 56.100 -0.486 0.000 0.926 109 R CB -0.326 29.781 30.300 -0.322 0.000 0.837 109 R HN 0.247 nan 8.270 nan 0.000 0.429 110 D N 0.139 120.210 120.400 -0.549 0.000 2.104 110 D HA -0.181 4.460 4.640 0.002 0.000 0.194 110 D C 2.071 178.135 176.300 -0.395 0.000 0.994 110 D CA 2.072 55.711 54.000 -0.601 0.000 0.830 110 D CB -0.242 40.441 40.800 -0.195 0.000 0.959 110 D HN 0.432 nan 8.370 nan 0.000 0.452 111 S N -0.327 115.238 115.700 -0.224 0.000 2.383 111 S HA -0.067 4.404 4.470 0.002 0.000 0.227 111 S C 2.262 176.782 174.600 -0.134 0.000 1.026 111 S CA 1.168 59.272 58.200 -0.161 0.000 0.981 111 S CB -0.937 62.157 63.200 -0.176 0.000 0.818 111 S HN 0.289 nan 8.310 nan 0.000 0.472 112 G N 1.063 109.771 108.800 -0.154 0.000 2.422 112 G HA2 0.167 4.128 3.960 0.002 0.000 0.218 112 G HA3 0.167 4.128 3.960 0.002 0.000 0.218 112 G C 1.548 176.475 174.900 0.046 0.000 1.140 112 G CA 0.685 45.786 45.100 0.001 0.000 0.775 112 G HN 0.783 nan 8.290 nan 0.000 0.545 113 A N 0.006 122.689 122.820 -0.230 0.000 1.943 113 A HA 0.144 4.465 4.320 0.002 0.000 0.213 113 A C 2.224 179.842 177.584 0.056 0.000 1.181 113 A CA 1.267 53.242 52.037 -0.103 0.000 0.653 113 A CB -0.202 18.503 19.000 -0.492 0.000 0.833 113 A HN 0.372 nan 8.150 nan 0.000 0.451 114 Q N -0.242 119.536 119.800 -0.037 0.000 2.226 114 Q HA -0.111 4.230 4.340 0.002 0.000 0.204 114 Q C 1.737 177.705 176.000 -0.053 0.000 0.975 114 Q CA 1.845 57.664 55.803 0.027 0.000 0.866 114 Q CB -0.176 28.581 28.738 0.031 0.000 0.915 114 Q HN 0.723 nan 8.270 nan 0.000 0.440 115 V N -3.750 116.152 119.914 -0.019 0.000 3.578 115 V HA 0.050 4.171 4.120 0.002 0.000 0.290 115 V C 1.501 177.566 176.094 -0.048 0.000 1.376 115 V CA -0.364 61.897 62.300 -0.065 0.000 1.083 115 V CB -0.674 31.213 31.823 0.107 0.000 0.911 115 V HN 0.453 nan 8.190 nan 0.000 0.433 116 W N 3.408 124.653 121.300 -0.092 0.000 2.301 116 W HA -0.097 4.564 4.660 0.002 0.000 0.325 116 W C -0.903 175.666 176.519 0.083 0.000 1.250 116 W CA 2.882 60.265 57.345 0.064 0.000 1.261 116 W CB -1.455 28.080 29.460 0.126 0.000 1.157 116 W HN 0.374 nan 8.180 nan 0.000 0.473 117 P HA -0.151 nan 4.420 nan 0.000 0.233 117 P C 0.775 178.135 177.300 0.101 0.000 1.167 117 P CA 1.358 64.483 63.100 0.041 0.000 0.770 117 P CB -0.590 31.289 31.700 0.298 0.000 0.837 118 Y N -0.631 119.711 120.300 0.070 0.000 2.516 118 Y HA -0.035 4.516 4.550 0.002 0.000 0.291 118 Y C 2.527 178.412 175.900 -0.024 0.000 1.131 118 Y CA -0.371 57.748 58.100 0.031 0.000 1.281 118 Y CB -1.679 36.760 38.460 -0.034 0.000 1.013 118 Y HN -0.224 nan 8.280 nan 0.000 0.554 119 V N 1.251 121.172 119.914 0.012 0.000 2.407 119 V HA -0.321 3.800 4.120 0.002 0.000 0.248 119 V C 2.380 178.354 176.094 -0.200 0.000 1.055 119 V CA 2.221 64.424 62.300 -0.162 0.000 1.049 119 V CB -0.839 30.712 31.823 -0.453 0.000 0.662 119 V HN 0.534 nan 8.190 nan 0.000 0.455 120 Q N 0.084 119.814 119.800 -0.117 0.000 2.439 120 Q HA -0.112 4.229 4.340 0.002 0.000 0.211 120 Q C 1.752 177.743 176.000 -0.014 0.000 0.978 120 Q CA 1.531 57.295 55.803 -0.064 0.000 0.897 120 Q CB -0.290 28.462 28.738 0.022 0.000 0.956 120 Q HN 0.593 nan 8.270 nan 0.000 0.483 121 L N -0.033 121.212 121.223 0.038 0.000 2.607 121 L HA 0.288 4.629 4.340 0.002 0.000 0.228 121 L C 2.246 179.118 176.870 0.003 0.000 1.123 121 L CA 0.206 55.076 54.840 0.049 0.000 0.890 121 L CB -0.081 42.053 42.059 0.126 0.000 1.103 121 L HN 0.210 nan 8.230 nan 0.000 0.468 122 A N 0.655 123.452 122.820 -0.039 0.000 1.972 122 A HA -0.162 4.159 4.320 0.002 0.000 0.219 122 A C 1.873 179.413 177.584 -0.073 0.000 1.169 122 A CA 1.410 53.413 52.037 -0.056 0.000 0.635 122 A CB -0.343 18.592 19.000 -0.108 0.000 0.810 122 A HN 0.416 nan 8.150 nan 0.000 0.446 123 N N -0.116 118.528 118.700 -0.093 0.000 2.512 123 N HA -0.041 4.700 4.740 0.002 0.000 0.183 123 N C 1.006 176.487 175.510 -0.050 0.000 1.073 123 N CA 0.872 53.871 53.050 -0.085 0.000 0.911 123 N CB -0.050 38.377 38.487 -0.100 0.000 0.964 123 N HN 0.590 nan 8.380 nan 0.000 0.447 124 K N -0.321 120.060 120.400 -0.032 0.000 2.358 124 K HA 0.089 4.410 4.320 0.002 0.000 0.197 124 K C -0.300 176.296 176.600 -0.007 0.000 1.025 124 K CA 0.091 56.367 56.287 -0.018 0.000 1.104 124 K CB 0.824 33.318 32.500 -0.010 0.000 0.855 124 K HN -0.077 nan 8.250 nan 0.000 0.531 125 D N -0.084 120.315 120.400 -0.003 0.000 2.319 125 D HA 0.208 4.849 4.640 0.002 0.000 0.237 125 D C 0.202 176.513 176.300 0.018 0.000 1.353 125 D CA -0.174 53.833 54.000 0.010 0.000 0.992 125 D CB 1.303 42.114 40.800 0.019 0.000 1.368 125 D HN 0.013 nan 8.370 nan 0.000 0.564 126 A N 3.345 126.178 122.820 0.021 0.000 1.940 126 A HA -0.160 4.161 4.320 0.002 0.000 0.219 126 A C 1.770 179.387 177.584 0.056 0.000 1.176 126 A CA 1.182 53.239 52.037 0.033 0.000 0.631 126 A CB -0.034 18.987 19.000 0.036 0.000 0.814 126 A HN 0.497 nan 8.150 nan 0.000 0.446 127 E N -0.601 119.644 120.200 0.075 0.000 2.107 127 E HA -0.123 4.228 4.350 0.002 0.000 0.191 127 E C 1.984 178.661 176.600 0.129 0.000 0.982 127 E CA 0.929 57.408 56.400 0.132 0.000 0.809 127 E CB -0.504 29.282 29.700 0.142 0.000 0.756 127 E HN 0.511 nan 8.360 nan 0.000 0.459 128 L N 1.937 123.242 121.223 0.138 0.000 2.012 128 L HA -0.192 4.149 4.340 0.002 0.000 0.210 128 L C 2.355 179.191 176.870 -0.057 0.000 1.073 128 L CA 1.955 56.840 54.840 0.074 0.000 0.748 128 L CB -0.425 41.671 42.059 0.062 0.000 0.891 128 L HN -0.022 nan 8.230 nan 0.000 0.431 129 K N -0.238 120.160 120.400 -0.003 0.000 2.032 129 K HA -0.168 4.153 4.320 0.002 0.000 0.209 129 K C 0.968 177.579 176.600 0.017 0.000 1.048 129 K CA 1.078 57.393 56.287 0.047 0.000 0.927 129 K CB -0.026 32.498 32.500 0.040 0.000 0.712 129 K HN 0.293 nan 8.250 nan 0.000 0.441 133 A N 0.861 123.400 122.820 -0.469 0.000 1.940 133 A HA -0.050 4.271 4.320 0.002 0.000 0.219 133 A C 2.120 179.493 177.584 -0.352 0.000 1.176 133 A CA 2.291 53.978 52.037 -0.585 0.000 0.631 133 A CB -1.036 17.754 19.000 -0.349 0.000 0.814 133 A HN 0.472 nan 8.150 nan 0.000 0.446 134 G N -0.653 108.023 108.800 -0.207 0.000 2.422 134 G HA2 -0.082 3.879 3.960 0.002 0.000 0.218 134 G HA3 -0.082 3.879 3.960 0.002 0.000 0.218 134 G C 1.480 176.294 174.900 -0.143 0.000 1.146 134 G CA 1.197 46.254 45.100 -0.072 0.000 0.769 134 G HN 0.326 nan 8.290 nan 0.000 0.547 135 V N 1.108 120.893 119.914 -0.215 0.000 2.307 135 V HA -0.144 3.977 4.120 0.002 0.000 0.245 135 V C 2.772 178.681 176.094 -0.308 0.000 1.045 135 V CA 1.560 63.727 62.300 -0.222 0.000 1.024 135 V CB -0.403 31.298 31.823 -0.202 0.000 0.651 135 V HN 0.381 nan 8.190 nan 0.000 0.449 136 I N -0.069 120.250 120.570 -0.418 0.000 2.226 136 I HA -0.273 3.898 4.170 0.002 0.000 0.245 136 I C 2.567 178.201 176.117 -0.805 0.000 1.100 136 I CA 1.907 62.810 61.300 -0.661 0.000 1.374 136 I CB -0.401 37.170 38.000 -0.714 0.000 1.057 136 I HN 0.259 nan 8.210 nan 0.000 0.413 137 K N 0.971 121.084 120.400 -0.479 0.000 2.057 137 K HA -0.252 4.069 4.320 0.002 0.000 0.207 137 K C 2.364 178.861 176.600 -0.172 0.000 1.049 137 K CA 1.423 57.556 56.287 -0.257 0.000 0.931 137 K CB -0.030 32.398 32.500 -0.119 0.000 0.714 137 K HN -0.026 nan 8.250 nan 0.000 0.440 138 R N 1.277 121.674 120.500 -0.172 0.000 2.091 138 R HA -0.127 4.214 4.340 0.002 0.000 0.238 138 R C 2.055 178.241 176.300 -0.190 0.000 1.136 138 R CA 1.944 57.969 56.100 -0.125 0.000 0.959 138 R CB -0.475 29.773 30.300 -0.087 0.000 0.856 138 R HN 0.368 nan 8.270 nan 0.000 0.437 139 Q N -1.014 118.622 119.800 -0.272 0.000 2.096 139 Q HA -0.150 4.191 4.340 0.002 0.000 0.204 139 Q C 1.855 177.810 176.000 -0.076 0.000 0.982 139 Q CA 1.743 57.398 55.803 -0.246 0.000 0.850 139 Q CB -0.220 28.363 28.738 -0.259 0.000 0.901 139 Q HN 0.308 nan 8.270 nan 0.000 0.422 140 F N 1.023 120.935 119.950 -0.063 0.000 2.186 140 F HA -0.093 4.435 4.527 0.002 0.000 0.299 140 F C 2.007 177.767 175.800 -0.066 0.000 1.090 140 F CA 0.910 58.900 58.000 -0.016 0.000 1.307 140 F CB -0.482 38.563 39.000 0.076 0.000 1.019 140 F HN -0.021 nan 8.300 nan 0.000 0.489 141 K N -0.521 119.935 120.400 0.092 0.000 2.097 141 K HA -0.165 4.156 4.320 0.002 0.000 0.206 141 K C 2.191 178.738 176.600 -0.089 0.000 1.049 141 K CA 1.617 57.910 56.287 0.011 0.000 0.933 141 K CB -0.591 31.908 32.500 -0.002 0.000 0.717 141 K HN 0.242 nan 8.250 nan 0.000 0.442 142 C N 0.884 120.018 119.300 -0.276 0.000 2.432 142 C HA -0.082 4.379 4.460 0.002 0.000 0.277 142 C C 2.520 177.280 174.990 -0.383 0.000 1.249 142 C CA 0.451 59.028 59.018 -0.736 0.000 1.725 142 C CB -0.693 26.098 27.740 -1.582 0.000 2.028 142 C HN 0.414 nan 8.230 nan 0.000 0.477 143 I N 1.563 122.029 120.570 -0.173 0.000 2.208 143 I HA -0.217 3.954 4.170 0.002 0.000 0.245 143 I C 2.128 178.253 176.117 0.012 0.000 1.097 143 I CA 1.435 62.732 61.300 -0.005 0.000 1.363 143 I CB -0.591 37.424 38.000 0.026 0.000 1.051 143 I HN 0.415 nan 8.210 nan 0.000 0.413 144 N N 0.961 119.661 118.700 -0.001 0.000 2.223 144 N HA -0.113 4.628 4.740 0.002 0.000 0.185 144 N C 1.863 177.398 175.510 0.042 0.000 1.016 144 N CA 1.268 54.320 53.050 0.003 0.000 0.863 144 N CB -0.258 38.231 38.487 0.002 0.000 0.983 144 N HN 0.381 nan 8.380 nan 0.000 0.429 145 I N -0.292 120.327 120.570 0.081 0.000 2.179 145 I HA -0.163 4.008 4.170 0.002 0.000 0.242 145 I C 0.091 176.318 176.117 0.183 0.000 1.088 145 I CA 1.085 62.476 61.300 0.151 0.000 1.357 145 I CB 0.067 38.212 38.000 0.242 0.000 1.051 145 I HN 0.011 nan 8.210 nan 0.000 0.409 146 D N -0.837 119.711 120.400 0.246 0.000 2.369 146 D HA 0.109 4.750 4.640 0.002 0.000 0.212 146 D C -2.236 174.196 176.300 0.220 0.000 1.326 146 D CA -1.304 52.827 54.000 0.218 0.000 0.933 146 D CB 1.476 42.409 40.800 0.220 0.000 1.516 146 D HN -0.146 nan 8.370 nan 0.000 0.557 147 P HA -0.027 nan 4.420 nan 0.000 0.237 147 P C 0.798 178.039 177.300 -0.098 0.000 1.178 147 P CA 0.393 63.464 63.100 -0.048 0.000 0.766 147 P CB 0.153 31.712 31.700 -0.236 0.000 0.876 148 Y N 0.284 120.615 120.300 0.051 0.000 2.500 148 Y HA 0.319 4.870 4.550 0.001 0.000 0.270 148 Y C 1.613 177.636 175.900 0.206 0.000 1.134 148 Y CA -0.215 57.922 58.100 0.061 0.000 1.293 148 Y CB -0.339 38.109 38.460 -0.020 0.000 1.063 148 Y HN -0.098 nan 8.280 nan 0.000 0.534 149 A N 0.978 123.959 122.820 0.269 0.000 2.327 149 A HA 0.248 4.569 4.320 0.002 0.000 0.283 149 A C 1.026 178.594 177.584 -0.026 0.000 1.127 149 A CA -0.268 51.781 52.037 0.021 0.000 0.810 149 A CB 0.292 19.126 19.000 -0.277 0.000 1.066 149 A HN 0.450 nan 8.150 nan 0.000 0.492 150 N N 1.270 119.829 118.700 -0.235 0.000 2.409 150 N HA 0.217 4.958 4.740 0.002 0.000 0.174 150 N C 0.200 175.353 175.510 -0.596 0.000 1.037 150 N CA 0.989 53.856 53.050 -0.304 0.000 0.898 150 N CB 0.184 38.457 38.487 -0.357 0.000 1.010 150 N HN 0.742 nan 8.380 nan 0.000 0.445 151 A N -0.184 122.141 122.820 -0.825 0.000 2.486 151 A HA 0.704 5.025 4.320 0.002 0.000 0.300 151 A C -1.765 175.428 177.584 -0.652 0.000 1.048 151 A CA -0.641 50.907 52.037 -0.815 0.000 0.696 151 A CB 1.099 19.248 19.000 -1.419 0.000 1.278 151 A HN 0.081 nan 8.150 nan 0.000 0.405 152 F N 1.320 121.230 119.950 -0.067 0.000 2.576 152 F HA 0.471 4.999 4.527 0.001 0.000 0.313 152 F C 0.453 176.391 175.800 0.229 0.000 1.078 152 F CA -0.715 57.336 58.000 0.086 0.000 0.921 152 F CB 2.166 41.211 39.000 0.076 0.000 1.232 152 F HN 0.556 nan 8.300 nan 0.000 0.459 156 S N 1.130 116.832 115.700 0.002 0.000 2.525 156 S HA 0.224 4.695 4.470 0.002 0.000 0.242 156 S C 0.282 174.897 174.600 0.025 0.000 1.164 156 S CA -0.179 58.036 58.200 0.024 0.000 1.154 156 S CB 0.466 63.679 63.200 0.022 0.000 0.875 156 S HN 0.299 nan 8.310 nan 0.000 0.482 157 E N 1.635 121.852 120.200 0.029 0.000 2.333 157 E HA 0.158 4.509 4.350 0.002 0.000 0.198 157 E C 1.675 178.299 176.600 0.039 0.000 1.007 157 E CA 0.695 57.116 56.400 0.035 0.000 0.845 157 E CB -0.123 29.609 29.700 0.053 0.000 0.766 157 E HN 0.601 nan 8.360 nan 0.000 0.507 158 G N -0.211 108.616 108.800 0.045 0.000 2.536 158 G HA2 -0.033 3.928 3.960 0.002 0.000 0.277 158 G HA3 -0.033 3.928 3.960 0.002 0.000 0.277 158 G C 0.597 175.520 174.900 0.039 0.000 1.155 158 G CA -0.383 44.737 45.100 0.033 0.000 0.960 158 G HN 1.116 nan 8.290 nan 0.000 0.544 159 G N -1.644 107.157 108.800 0.002 0.000 2.331 159 G HA2 0.431 4.392 3.960 0.002 0.000 0.402 159 G HA3 0.431 4.392 3.960 0.002 0.000 0.402 159 G C 0.408 175.225 174.900 -0.138 0.000 1.275 159 G CA 0.848 45.926 45.100 -0.036 0.000 1.003 159 G HN 1.535 nan 8.290 nan 0.000 0.500 160 E N -0.914 119.099 120.200 -0.312 0.000 2.110 160 E HA -0.048 4.303 4.350 0.002 0.000 0.193 160 E C 0.790 177.161 176.600 -0.381 0.000 0.988 160 E CA 0.966 57.069 56.400 -0.495 0.000 0.804 160 E CB 0.036 29.171 29.700 -0.941 0.000 0.745 160 E HN 0.476 nan 8.360 nan 0.000 0.458 164 D N 2.505 122.899 120.400 -0.011 0.000 2.472 164 D HA 0.247 4.888 4.640 0.002 0.000 0.237 164 D C 0.032 176.154 176.300 -0.298 0.000 1.141 164 D CA 0.380 54.262 54.000 -0.197 0.000 0.875 164 D CB 0.421 41.073 40.800 -0.246 0.000 1.192 164 D HN 0.385 nan 8.370 nan 0.000 0.450 165 L N 2.372 123.334 121.223 -0.436 0.000 2.384 165 L HA 0.213 4.554 4.340 0.002 0.000 0.258 165 L C 0.786 177.365 176.870 -0.485 0.000 1.266 165 L CA 0.208 54.820 54.840 -0.381 0.000 1.162 165 L CB -0.238 41.623 42.059 -0.330 0.000 1.375 165 L HN 0.240 nan 8.230 nan 0.000 0.420 166 T N -1.134 113.206 114.554 -0.358 0.000 2.733 166 T HA 0.139 4.490 4.350 0.002 0.000 0.312 166 T C -1.284 173.319 174.700 -0.161 0.000 1.590 166 T CA -0.693 61.227 62.100 -0.299 0.000 1.005 166 T CB 1.851 70.561 68.868 -0.263 0.000 1.528 166 T HN 0.365 nan 8.240 nan 0.000 0.496 170 P HA -0.079 nan 4.420 nan 0.000 0.230 170 P C 0.134 177.468 177.300 0.056 0.000 1.158 170 P CA 1.104 64.227 63.100 0.037 0.000 0.769 170 P CB 0.353 32.071 31.700 0.029 0.000 0.807 171 E N -0.438 119.807 120.200 0.075 0.000 2.427 171 E HA 0.048 4.399 4.350 0.002 0.000 0.196 171 E C 0.650 177.332 176.600 0.137 0.000 1.028 171 E CA 0.325 56.800 56.400 0.124 0.000 0.864 171 E CB -0.387 29.410 29.700 0.163 0.000 0.813 171 E HN 0.333 nan 8.360 nan 0.000 0.514 172 L N 0.246 121.489 121.223 0.033 0.000 2.307 172 L HA 0.266 4.607 4.340 0.002 0.000 0.282 172 L C 1.112 177.967 176.870 -0.024 0.000 1.051 172 L CA -0.410 54.358 54.840 -0.121 0.000 0.804 172 L CB 1.067 43.022 42.059 -0.172 0.000 1.197 172 L HN 0.046 nan 8.230 nan 0.000 0.431 173 H N 1.739 120.728 119.070 -0.136 0.000 2.384 173 H HA 0.166 4.723 4.556 0.002 0.000 0.300 173 H C 0.112 175.473 175.328 0.054 0.000 1.057 173 H CA 0.997 57.043 56.048 -0.004 0.000 1.370 173 H CB 0.688 30.458 29.762 0.014 0.000 1.417 173 H HN 0.678 nan 8.280 nan 0.000 0.527 174 E N -0.699 119.369 120.200 -0.221 0.000 2.392 174 E HA 0.236 4.587 4.350 0.002 0.000 0.279 174 E C -1.100 175.338 176.600 -0.270 0.000 0.964 174 E CA -0.859 55.394 56.400 -0.245 0.000 0.777 174 E CB 1.369 30.882 29.700 -0.312 0.000 1.249 174 E HN 0.204 nan 8.360 nan 0.000 0.449 175 R N 3.374 123.800 120.500 -0.124 0.000 2.881 175 R HA 0.240 4.581 4.340 0.002 0.000 0.331 175 R C -0.944 175.367 176.300 0.019 0.000 1.207 175 R CA -0.263 55.838 56.100 0.001 0.000 1.265 175 R CB 0.258 30.646 30.300 0.147 0.000 1.351 175 R HN 0.297 nan 8.270 nan 0.000 0.613 176 K N 1.477 121.682 120.400 -0.326 0.000 2.285 176 K HA 0.029 4.350 4.320 0.002 0.000 0.286 176 K C -0.485 176.078 176.600 -0.062 0.000 1.072 176 K CA -0.330 55.598 56.287 -0.598 0.000 0.913 176 K CB 0.976 32.773 32.500 -1.172 0.000 1.067 176 K HN 0.295 nan 8.250 nan 0.000 0.479 177 W N 5.503 126.771 121.300 -0.053 0.000 2.419 177 W HA 0.064 4.725 4.660 0.001 0.000 0.312 177 W C -1.078 175.485 176.519 0.074 0.000 1.323 177 W CA -0.192 57.079 57.345 -0.124 0.000 1.293 177 W CB 0.430 29.495 29.460 -0.658 0.000 1.324 177 W HN 0.587 nan 8.180 nan 0.000 0.512 178 E N 6.147 126.005 120.200 -0.570 0.000 2.244 178 E HA 0.115 4.465 4.350 0.002 0.000 0.260 178 E C 0.945 177.023 176.600 -0.870 0.000 0.884 178 E CA -0.548 55.479 56.400 -0.621 0.000 0.777 178 E CB 2.100 31.710 29.700 -0.150 0.000 1.197 178 E HN 0.503 nan 8.360 nan 0.000 0.416 179 I N 2.520 122.485 120.570 -1.009 0.000 2.185 179 I HA -0.366 3.805 4.170 0.002 0.000 0.246 179 I C 2.143 178.182 176.117 -0.129 0.000 1.088 179 I CA 1.745 62.712 61.300 -0.555 0.000 1.347 179 I CB -0.212 37.579 38.000 -0.348 0.000 1.041 179 I HN 0.678 nan 8.210 nan 0.000 0.415 180 D N 0.145 120.508 120.400 -0.062 0.000 2.264 180 D HA -0.142 4.499 4.640 0.002 0.000 0.208 180 D C 1.879 178.302 176.300 0.204 0.000 0.966 180 D CA 1.203 55.273 54.000 0.118 0.000 0.864 180 D CB -0.201 40.807 40.800 0.347 0.000 0.933 180 D HN 0.281 nan 8.370 nan 0.000 0.499 181 S N 0.699 116.488 115.700 0.148 0.000 2.387 181 S HA -0.099 4.372 4.470 0.002 0.000 0.230 181 S C 2.141 176.847 174.600 0.177 0.000 1.035 181 S CA 0.771 59.083 58.200 0.185 0.000 1.014 181 S CB -0.204 63.088 63.200 0.154 0.000 0.836 181 S HN 0.363 nan 8.310 nan 0.000 0.466 182 L N 0.077 121.391 121.223 0.152 0.000 2.341 182 L HA 0.023 4.364 4.340 0.002 0.000 0.214 182 L C 2.154 179.044 176.870 0.033 0.000 1.115 182 L CA 0.324 55.226 54.840 0.103 0.000 0.820 182 L CB -0.470 41.622 42.059 0.055 0.000 0.944 182 L HN 0.417 nan 8.230 nan 0.000 0.452 183 C N -1.332 117.907 119.300 -0.101 0.000 2.486 183 C HA -0.097 4.363 4.460 0.002 0.000 0.279 183 C C 2.615 177.404 174.990 -0.335 0.000 1.302 183 C CA -0.060 58.670 59.018 -0.480 0.000 1.720 183 C CB -0.650 26.221 27.740 -1.449 0.000 2.030 183 C HN 0.410 nan 8.230 nan 0.000 0.490 184 Y N 1.783 122.027 120.300 -0.094 0.000 2.165 184 Y HA -0.121 4.430 4.550 0.002 0.000 0.286 184 Y C -0.086 175.878 175.900 0.106 0.000 1.155 184 Y CA 2.140 60.304 58.100 0.106 0.000 1.164 184 Y CB -1.916 36.600 38.460 0.093 0.000 0.978 184 Y HN 0.328 nan 8.280 nan 0.000 0.513 185 P HA -0.154 nan 4.420 nan 0.000 0.217 185 P C 1.521 179.016 177.300 0.324 0.000 1.150 185 P CA 1.677 64.912 63.100 0.224 0.000 0.832 185 P CB -0.067 31.765 31.700 0.219 0.000 0.787 186 I N -0.682 120.081 120.570 0.321 0.000 2.179 186 I HA -0.253 3.918 4.170 0.002 0.000 0.242 186 I C 2.742 179.059 176.117 0.334 0.000 1.088 186 I CA 1.392 62.902 61.300 0.351 0.000 1.357 186 I CB -0.472 37.667 38.000 0.233 0.000 1.051 186 I HN -0.125 nan 8.210 nan 0.000 0.409 187 R N 1.070 121.721 120.500 0.251 0.000 2.083 187 R HA -0.239 4.102 4.340 0.002 0.000 0.237 187 R C 2.390 179.038 176.300 0.580 0.000 1.137 187 R CA 1.789 58.088 56.100 0.331 0.000 0.951 187 R CB -0.348 30.073 30.300 0.201 0.000 0.851 187 R HN 0.235 nan 8.270 nan 0.000 0.434 188 L N 0.681 122.213 121.223 0.516 0.000 2.017 188 L HA -0.042 4.299 4.340 0.002 0.000 0.208 188 L C 2.324 179.461 176.870 0.444 0.000 1.073 188 L CA 2.213 57.390 54.840 0.561 0.000 0.745 188 L CB -0.770 41.496 42.059 0.346 0.000 0.894 188 L HN 0.279 nan 8.230 nan 0.000 0.432 189 A N -1.461 121.569 122.820 0.350 0.000 1.902 189 A HA -0.294 4.027 4.320 0.002 0.000 0.217 189 A C 2.327 180.230 177.584 0.533 0.000 1.181 189 A CA 1.881 54.096 52.037 0.297 0.000 0.623 189 A CB -1.255 17.952 19.000 0.346 0.000 0.818 189 A HN 0.635 nan 8.150 nan 0.000 0.443 190 Y N -0.361 120.224 120.300 0.475 0.000 2.145 190 Y HA -0.276 4.275 4.550 0.002 0.000 0.286 190 Y C 2.487 178.703 175.900 0.527 0.000 1.145 190 Y CA 2.486 60.915 58.100 0.547 0.000 1.148 190 Y CB -0.464 38.247 38.460 0.419 0.000 0.981 190 Y HN 0.574 nan 8.280 nan 0.000 0.507 191 H N -0.950 118.417 119.070 0.494 0.000 2.353 191 H HA -0.242 4.315 4.556 0.002 0.000 0.300 191 H C 2.036 177.409 175.328 0.074 0.000 1.090 191 H CA 2.165 58.340 56.048 0.213 0.000 1.327 191 H CB -1.007 28.815 29.762 0.100 0.000 1.383 191 H HN 0.554 nan 8.280 nan 0.000 0.508 192 Y N -0.688 119.608 120.300 -0.007 0.000 2.145 192 Y HA -0.247 4.304 4.550 0.001 0.000 0.286 192 Y C 2.304 178.183 175.900 -0.036 0.000 1.145 192 Y CA 2.089 60.116 58.100 -0.122 0.000 1.148 192 Y CB -0.767 37.647 38.460 -0.077 0.000 0.981 192 Y HN 0.379 nan 8.280 nan 0.000 0.507 193 W N 1.930 123.236 121.300 0.011 0.000 2.355 193 W HA -0.144 4.517 4.660 0.001 0.000 0.309 193 W C 1.956 178.365 176.519 -0.184 0.000 1.206 193 W CA 2.041 59.353 57.345 -0.054 0.000 1.284 193 W CB -0.398 29.165 29.460 0.171 0.000 1.145 193 W HN -0.144 nan 8.180 nan 0.000 0.502 194 K N -0.261 119.902 120.400 -0.395 0.000 2.097 194 K HA -0.072 4.249 4.320 0.002 0.000 0.205 194 K C 1.944 178.304 176.600 -0.401 0.000 1.050 194 K CA 1.951 57.885 56.287 -0.590 0.000 0.938 194 K CB -1.121 31.105 32.500 -0.456 0.000 0.718 194 K HN 0.198 nan 8.250 nan 0.000 0.442 195 T N 0.575 114.918 114.554 -0.353 0.000 2.770 195 T HA -0.084 4.267 4.350 0.002 0.000 0.263 195 T C 1.954 176.443 174.700 -0.351 0.000 1.039 195 T CA 1.990 63.882 62.100 -0.348 0.000 1.142 195 T CB -0.147 68.442 68.868 -0.465 0.000 0.868 195 T HN 0.493 nan 8.240 nan 0.000 0.435 196 T N -1.621 112.667 114.554 -0.442 0.000 3.037 196 T HA 0.397 4.748 4.350 0.002 0.000 0.252 196 T C 1.900 176.435 174.700 -0.276 0.000 1.073 196 T CA 0.920 62.777 62.100 -0.405 0.000 1.091 196 T CB -0.029 68.453 68.868 -0.644 0.000 0.935 196 T HN 0.501 nan 8.240 nan 0.000 0.488 197 G N 1.662 110.303 108.800 -0.265 0.000 2.184 197 G HA2 -0.255 3.706 3.960 0.002 0.000 0.264 197 G HA3 -0.255 3.706 3.960 0.002 0.000 0.264 197 G C -0.142 174.794 174.900 0.059 0.000 0.975 197 G CA 0.234 45.248 45.100 -0.143 0.000 0.642 197 G HN 0.770 nan 8.290 nan 0.000 0.536 198 D N 0.565 120.990 120.400 0.041 0.000 2.393 198 D HA 0.642 5.283 4.640 0.002 0.000 0.232 198 D C 1.195 177.657 176.300 0.268 0.000 1.192 198 D CA 0.412 54.490 54.000 0.132 0.000 0.882 198 D CB 0.488 41.346 40.800 0.098 0.000 1.038 198 D HN 0.417 nan 8.370 nan 0.000 0.499 199 A N 2.824 125.797 122.820 0.256 0.000 2.251 199 A HA 0.010 4.331 4.320 0.002 0.000 0.209 199 A C 1.963 179.545 177.584 -0.002 0.000 1.187 199 A CA 0.559 52.688 52.037 0.153 0.000 0.823 199 A CB -0.333 18.804 19.000 0.228 0.000 0.846 199 A HN 0.541 nan 8.150 nan 0.000 0.486 200 S N 0.871 116.575 115.700 0.008 0.000 2.474 200 S HA -0.164 4.307 4.470 0.002 0.000 0.235 200 S C 1.756 176.300 174.600 -0.093 0.000 0.997 200 S CA 1.062 59.258 58.200 -0.008 0.000 0.949 200 S CB -1.044 62.171 63.200 0.024 0.000 0.766 200 S HN 0.822 nan 8.310 nan 0.000 0.517 201 I N -2.646 117.759 120.570 -0.275 0.000 2.567 201 I HA 0.107 4.278 4.170 0.002 0.000 0.257 201 I C 0.216 176.133 176.117 -0.334 0.000 1.184 201 I CA 0.763 61.822 61.300 -0.403 0.000 1.451 201 I CB -0.700 36.892 38.000 -0.679 0.000 1.089 201 I HN 0.064 nan 8.210 nan 0.000 0.441 202 F N 3.375 123.251 119.950 -0.122 0.000 2.660 202 F HA 0.321 4.849 4.527 0.002 0.000 0.342 202 F C 1.305 177.155 175.800 0.082 0.000 1.195 202 F CA -1.115 56.736 58.000 -0.247 0.000 1.300 202 F CB -0.952 37.706 39.000 -0.571 0.000 1.616 202 F HN 0.110 nan 8.300 nan 0.000 0.592 203 S N -1.560 114.310 115.700 0.283 0.000 2.632 203 S HA 0.168 4.639 4.470 0.002 0.000 0.267 203 S C 1.136 175.863 174.600 0.211 0.000 1.193 203 S CA -0.658 57.667 58.200 0.207 0.000 1.003 203 S CB 0.820 64.117 63.200 0.162 0.000 1.073 203 S HN 0.281 nan 8.310 nan 0.000 0.553 204 D N 0.642 121.113 120.400 0.118 0.000 2.178 204 D HA -0.061 4.580 4.640 0.002 0.000 0.201 204 D C 1.825 178.149 176.300 0.039 0.000 0.980 204 D CA 1.243 55.280 54.000 0.061 0.000 0.842 204 D CB -0.343 40.478 40.800 0.034 0.000 0.948 204 D HN 0.689 nan 8.370 nan 0.000 0.472 205 E N 0.108 120.360 120.200 0.086 0.000 2.106 205 E HA -0.142 4.209 4.350 0.002 0.000 0.192 205 E C 2.013 178.633 176.600 0.033 0.000 0.984 205 E CA 0.390 56.836 56.400 0.077 0.000 0.806 205 E CB -0.218 29.564 29.700 0.137 0.000 0.750 205 E HN 0.490 nan 8.360 nan 0.000 0.458 206 W N 2.041 123.255 121.300 -0.143 0.000 2.335 206 W HA -0.224 4.437 4.660 0.002 0.000 0.311 206 W C 1.571 177.884 176.519 -0.344 0.000 1.213 206 W CA 1.094 58.144 57.345 -0.491 0.000 1.274 206 W CB -0.360 28.919 29.460 -0.302 0.000 1.148 206 W HN 0.040 nan 8.180 nan 0.000 0.498 207 L N 1.001 121.956 121.223 -0.447 0.000 2.042 207 L HA -0.255 4.086 4.340 0.002 0.000 0.210 207 L C 2.621 179.220 176.870 -0.453 0.000 1.076 207 L CA 2.113 56.615 54.840 -0.562 0.000 0.749 207 L CB -1.356 40.557 42.059 -0.243 0.000 0.893 207 L HN -0.054 nan 8.230 nan 0.000 0.432 208 T N -0.182 114.200 114.554 -0.287 0.000 2.746 208 T HA -0.166 4.184 4.350 0.002 0.000 0.267 208 T C 2.010 176.539 174.700 -0.284 0.000 1.039 208 T CA 1.357 63.322 62.100 -0.224 0.000 1.142 208 T CB -0.224 68.569 68.868 -0.124 0.000 0.866 208 T HN 0.459 nan 8.240 nan 0.000 0.444 209 A N 0.981 123.600 122.820 -0.336 0.000 1.873 209 A HA -0.010 4.311 4.320 0.002 0.000 0.215 209 A C 2.249 179.554 177.584 -0.464 0.000 1.186 209 A CA 1.192 53.032 52.037 -0.329 0.000 0.616 209 A CB -0.706 18.123 19.000 -0.286 0.000 0.823 209 A HN 0.425 nan 8.150 nan 0.000 0.442 210 I N -0.204 119.912 120.570 -0.757 0.000 2.394 210 I HA -0.098 4.073 4.170 0.002 0.000 0.251 210 I C 2.543 178.345 176.117 -0.525 0.000 1.136 210 I CA 1.137 61.968 61.300 -0.782 0.000 1.425 210 I CB -0.389 36.820 38.000 -1.319 0.000 1.079 210 I HN 0.278 nan 8.210 nan 0.000 0.425 211 A N 0.149 122.696 122.820 -0.456 0.000 1.933 211 A HA -0.238 4.083 4.320 0.002 0.000 0.218 211 A C 2.344 179.761 177.584 -0.280 0.000 1.175 211 A CA 1.799 53.646 52.037 -0.316 0.000 0.628 211 A CB -0.590 18.255 19.000 -0.259 0.000 0.814 211 A HN 0.447 nan 8.150 nan 0.000 0.444 212 K N -0.439 119.790 120.400 -0.284 0.000 2.097 212 K HA -0.049 4.272 4.320 0.002 0.000 0.205 212 K C 1.879 178.271 176.600 -0.347 0.000 1.050 212 K CA 1.269 57.398 56.287 -0.263 0.000 0.938 212 K CB -0.348 32.024 32.500 -0.213 0.000 0.718 212 K HN 0.327 nan 8.250 nan 0.000 0.442 213 V N 2.103 121.769 119.914 -0.414 0.000 2.255 213 V HA -0.268 3.853 4.120 0.002 0.000 0.247 213 V C 2.288 177.986 176.094 -0.659 0.000 1.051 213 V CA 1.668 63.602 62.300 -0.610 0.000 1.018 213 V CB -0.458 30.996 31.823 -0.614 0.000 0.641 213 V HN 0.271 nan 8.190 nan 0.000 0.445 214 L N -0.226 120.744 121.223 -0.422 0.000 2.012 214 L HA -0.251 4.090 4.340 0.002 0.000 0.210 214 L C 2.640 179.413 176.870 -0.162 0.000 1.073 214 L CA 2.203 56.901 54.840 -0.236 0.000 0.748 214 L CB -0.642 41.307 42.059 -0.183 0.000 0.891 214 L HN 0.327 nan 8.230 nan 0.000 0.431 215 K N -0.494 119.790 120.400 -0.193 0.000 2.032 215 K HA -0.191 4.130 4.320 0.002 0.000 0.209 215 K C 1.976 178.484 176.600 -0.153 0.000 1.048 215 K CA 2.054 58.255 56.287 -0.143 0.000 0.927 215 K CB -0.062 32.350 32.500 -0.147 0.000 0.712 215 K HN 0.260 nan 8.250 nan 0.000 0.441 216 T N 0.877 115.260 114.554 -0.286 0.000 2.770 216 T HA -0.077 4.274 4.350 0.002 0.000 0.263 216 T C 1.570 176.186 174.700 -0.141 0.000 1.039 216 T CA 1.061 62.895 62.100 -0.444 0.000 1.142 216 T CB -0.282 68.091 68.868 -0.825 0.000 0.868 216 T HN 0.093 nan 8.240 nan 0.000 0.435 217 F N 2.032 121.893 119.950 -0.148 0.000 2.126 217 F HA -0.024 4.504 4.527 0.002 0.000 0.299 217 F C 2.267 178.065 175.800 -0.003 0.000 1.096 217 F CA 0.721 58.721 58.000 0.000 0.000 1.255 217 F CB -0.777 38.227 39.000 0.005 0.000 0.997 217 F HN 0.183 nan 8.300 nan 0.000 0.479 218 K N 0.002 120.494 120.400 0.154 0.000 2.097 218 K HA -0.153 4.168 4.320 0.002 0.000 0.205 218 K C 1.903 178.544 176.600 0.069 0.000 1.050 218 K CA 1.276 57.611 56.287 0.080 0.000 0.938 218 K CB -0.293 32.227 32.500 0.033 0.000 0.718 218 K HN 0.272 nan 8.250 nan 0.000 0.442 219 E N 0.783 121.015 120.200 0.054 0.000 2.097 219 E HA -0.200 4.151 4.350 0.002 0.000 0.196 219 E C 1.758 178.430 176.600 0.120 0.000 1.000 219 E CA 1.083 57.529 56.400 0.076 0.000 0.804 219 E CB 0.112 29.866 29.700 0.092 0.000 0.740 219 E HN 0.202 nan 8.360 nan 0.000 0.454 220 Q N 0.065 119.954 119.800 0.149 0.000 2.415 220 Q HA -0.016 4.325 4.340 0.002 0.000 0.206 220 Q C 1.291 177.441 176.000 0.250 0.000 0.946 220 Q CA 0.449 56.393 55.803 0.235 0.000 0.951 220 Q CB 0.410 29.355 28.738 0.345 0.000 1.026 220 Q HN 0.439 nan 8.270 nan 0.000 0.510 221 Q N 0.317 120.218 119.800 0.169 0.000 2.369 221 Q HA 0.035 4.376 4.340 0.002 0.000 0.206 221 Q C -0.185 175.910 176.000 0.158 0.000 0.963 221 Q CA -0.032 55.856 55.803 0.142 0.000 0.894 221 Q CB 0.179 28.943 28.738 0.043 0.000 0.965 221 Q HN 0.235 nan 8.270 nan 0.000 0.475 222 R N 0.181 120.760 120.500 0.132 0.000 3.322 222 R HA -0.239 4.102 4.340 0.002 0.000 0.253 222 R C 0.355 176.687 176.300 0.053 0.000 0.987 222 R CA 0.586 56.742 56.100 0.094 0.000 0.666 222 R CB -1.285 29.081 30.300 0.111 0.000 1.072 222 R HN 0.322 nan 8.270 nan 0.000 0.447 223 K N 0.569 120.989 120.400 0.033 0.000 2.116 223 K HA -0.072 4.249 4.320 0.002 0.000 0.203 223 K C 1.326 177.921 176.600 -0.008 0.000 1.052 223 K CA 0.897 57.188 56.287 0.006 0.000 0.952 223 K CB 0.156 32.654 32.500 -0.003 0.000 0.729 223 K HN 0.199 nan 8.250 nan 0.000 0.446 224 E N 0.348 120.543 120.200 -0.008 0.000 2.476 224 E HA 0.043 4.394 4.350 0.002 0.000 0.199 224 E C -0.529 176.051 176.600 -0.033 0.000 1.021 224 E CA 0.386 56.774 56.400 -0.019 0.000 0.907 224 E CB 0.547 30.237 29.700 -0.016 0.000 0.974 224 E HN 0.120 nan 8.360 nan 0.000 0.489 225 D N -0.239 120.137 120.400 -0.039 0.000 2.861 225 D HA 0.110 4.751 4.640 0.002 0.000 0.216 225 D C -2.210 174.037 176.300 -0.088 0.000 1.323 225 D CA -1.500 52.453 54.000 -0.079 0.000 0.917 225 D CB 2.024 42.771 40.800 -0.088 0.000 1.582 225 D HN -0.269 nan 8.370 nan 0.000 0.576 226 P HA -0.017 nan 4.420 nan 0.000 0.226 226 P C 0.544 177.727 177.300 -0.194 0.000 1.153 226 P CA 0.708 63.746 63.100 -0.104 0.000 0.777 226 P CB 1.036 32.682 31.700 -0.090 0.000 0.794 227 K N -0.610 119.541 120.400 -0.415 0.000 2.878 227 K HA 0.429 4.750 4.320 0.002 0.000 0.204 227 K C 1.142 177.515 176.600 -0.378 0.000 1.093 227 K CA 0.668 56.416 56.287 -0.899 0.000 1.250 227 K CB -0.550 30.845 32.500 -1.841 0.000 1.692 227 K HN 0.119 nan 8.250 nan 0.000 0.470 228 G N 0.417 109.019 108.800 -0.329 0.000 2.500 228 G HA2 -0.154 3.807 3.960 0.002 0.000 0.209 228 G HA3 -0.154 3.807 3.960 0.002 0.000 0.209 228 G C -2.286 172.730 174.900 0.193 0.000 1.283 228 G CA -0.245 44.860 45.100 0.009 0.000 0.960 228 G HN 0.244 nan 8.290 nan 0.000 0.528 229 P HA 0.163 nan 4.420 nan 0.000 0.245 229 P C -0.057 177.266 177.300 0.039 0.000 1.206 229 P CA 0.913 64.083 63.100 0.117 0.000 0.781 229 P CB 0.219 31.982 31.700 0.105 0.000 0.994 230 Y N 1.337 121.573 120.300 -0.108 0.000 2.328 230 Y HA 0.560 5.111 4.550 0.001 0.000 0.336 230 Y C -0.221 175.635 175.900 -0.073 0.000 0.960 230 Y CA -1.163 56.739 58.100 -0.330 0.000 1.134 230 Y CB 1.165 39.128 38.460 -0.828 0.000 1.166 230 Y HN -0.294 nan 8.280 nan 0.000 0.464 231 R N 6.232 126.249 120.500 -0.805 0.000 2.621 231 R HA 0.548 4.889 4.340 0.002 0.000 0.284 231 R C -2.507 173.330 176.300 -0.770 0.000 0.998 231 R CA -0.750 54.816 56.100 -0.890 0.000 0.895 231 R CB 1.480 31.110 30.300 -1.116 0.000 1.195 231 R HN 0.689 nan 8.270 nan 0.000 0.450 232 F N 2.938 122.497 119.950 -0.651 0.000 2.607 232 F HA 0.396 4.924 4.527 0.001 0.000 0.322 232 F C -1.381 174.296 175.800 -0.204 0.000 1.176 232 F CA -0.187 57.589 58.000 -0.375 0.000 0.977 232 F CB 1.986 40.904 39.000 -0.136 0.000 1.242 232 F HN 0.489 nan 8.300 nan 0.000 0.465 233 Q N 4.739 124.168 119.800 -0.618 0.000 2.456 233 Q HA 0.591 4.932 4.340 0.002 0.000 0.283 233 Q C -1.508 174.122 176.000 -0.615 0.000 1.084 233 Q CA -1.324 54.255 55.803 -0.374 0.000 0.801 233 Q CB 3.627 32.221 28.738 -0.240 0.000 1.434 233 Q HN 0.729 nan 8.270 nan 0.000 0.419 234 R N 0.901 121.253 120.500 -0.245 0.000 2.604 234 R HA 0.326 4.667 4.340 0.002 0.000 0.281 234 R C -1.309 174.964 176.300 -0.045 0.000 1.020 234 R CA -0.658 55.339 56.100 -0.172 0.000 0.899 234 R CB 1.348 31.609 30.300 -0.065 0.000 1.205 234 R HN 0.447 nan 8.270 nan 0.000 0.450 235 K N 2.901 123.287 120.400 -0.024 0.000 2.278 235 K HA 0.130 4.451 4.320 0.002 0.000 0.289 235 K C -0.488 176.144 176.600 0.053 0.000 1.080 235 K CA 0.136 56.429 56.287 0.011 0.000 0.934 235 K CB 1.237 33.742 32.500 0.007 0.000 1.093 235 K HN 0.533 nan 8.250 nan 0.000 0.459 236 T N 0.278 114.863 114.554 0.052 0.000 2.868 236 T HA 0.061 4.412 4.350 0.002 0.000 0.306 236 T C 0.631 175.363 174.700 0.054 0.000 1.224 236 T CA -0.729 61.414 62.100 0.071 0.000 1.012 236 T CB 1.399 70.312 68.868 0.076 0.000 1.221 236 T HN 0.637 nan 8.240 nan 0.000 0.499 237 E N 2.373 122.606 120.200 0.054 0.000 2.435 237 E HA 0.017 4.368 4.350 0.002 0.000 0.195 237 E C 0.144 176.765 176.600 0.036 0.000 1.029 237 E CA 0.244 56.667 56.400 0.037 0.000 0.865 237 E CB 0.081 29.798 29.700 0.029 0.000 0.833 237 E HN 0.510 nan 8.360 nan 0.000 0.510 238 R N 0.908 121.435 120.500 0.046 0.000 2.210 238 R HA 0.406 4.747 4.340 0.002 0.000 0.338 238 R C 0.952 177.288 176.300 0.060 0.000 1.062 238 R CA 0.372 56.499 56.100 0.045 0.000 0.902 238 R CB 1.131 31.458 30.300 0.045 0.000 1.050 238 R HN 0.117 nan 8.270 nan 0.000 0.461 239 A N 4.242 127.094 122.820 0.052 0.000 1.978 239 A HA -0.124 4.197 4.320 0.002 0.000 0.220 239 A C 1.518 179.147 177.584 0.075 0.000 1.170 239 A CA 1.226 53.296 52.037 0.056 0.000 0.636 239 A CB -0.185 18.840 19.000 0.042 0.000 0.810 239 A HN 0.662 nan 8.150 nan 0.000 0.448 240 L N -0.740 120.539 121.223 0.093 0.000 2.653 240 L HA 0.128 4.469 4.340 0.002 0.000 0.231 240 L C 0.230 177.235 176.870 0.225 0.000 1.153 240 L CA -0.043 54.871 54.840 0.123 0.000 0.933 240 L CB 0.032 42.159 42.059 0.113 0.000 1.175 240 L HN 0.132 nan 8.230 nan 0.000 0.473 241 D N -0.452 120.068 120.400 0.200 0.000 2.368 241 D HA 0.108 4.749 4.640 0.002 0.000 0.218 241 D C 0.729 177.234 176.300 0.342 0.000 1.112 241 D CA 0.435 54.569 54.000 0.224 0.000 0.834 241 D CB 0.913 41.758 40.800 0.074 0.000 0.953 241 D HN 0.070 nan 8.370 nan 0.000 0.505 245 N N 1.291 120.030 118.700 0.065 0.000 2.725 245 N HA -0.185 4.556 4.740 0.002 0.000 0.251 245 N C -0.079 175.519 175.510 0.147 0.000 1.031 245 N CA 1.583 54.704 53.050 0.118 0.000 0.720 245 N CB -1.061 37.520 38.487 0.157 0.000 0.930 245 N HN 1.125 nan 8.380 nan 0.000 0.543 246 D N -1.341 119.085 120.400 0.044 0.000 2.981 246 D HA -0.175 4.466 4.640 0.002 0.000 0.223 246 D C 0.912 177.046 176.300 -0.277 0.000 1.151 246 D CA 2.717 56.700 54.000 -0.029 0.000 0.827 246 D CB -1.313 39.543 40.800 0.093 0.000 1.101 246 D HN 0.963 nan 8.370 nan 0.000 0.426 247 G N -2.397 106.243 108.800 -0.266 0.000 2.159 247 G HA2 -0.328 3.633 3.960 0.002 0.000 0.227 247 G HA3 -0.328 3.633 3.960 0.002 0.000 0.227 247 G C 0.751 175.341 174.900 -0.516 0.000 0.986 247 G CA 0.332 45.176 45.100 -0.426 0.000 0.651 247 G HN 0.399 nan 8.290 nan 0.000 0.523 248 W N 0.570 121.888 121.300 0.030 0.000 3.107 248 W HA 0.484 5.145 4.660 0.002 0.000 0.293 248 W C 1.579 178.127 176.519 0.048 0.000 1.239 248 W CA 0.602 57.972 57.345 0.042 0.000 1.653 248 W CB 0.595 30.072 29.460 0.028 0.000 1.068 248 W HN 1.113 nan 8.180 nan 0.000 0.615 249 G N 1.529 110.445 108.800 0.192 0.000 2.829 249 G HA2 -0.253 3.708 3.960 0.002 0.000 0.628 249 G HA3 -0.253 3.708 3.960 0.002 0.000 0.628 249 G C -0.373 174.593 174.900 0.110 0.000 1.412 249 G CA -1.000 44.161 45.100 0.103 0.000 0.864 249 G HN 0.012 nan 8.290 nan 0.000 0.544 250 N N 1.341 120.080 118.700 0.065 0.000 2.479 250 N HA 0.392 5.133 4.740 0.002 0.000 0.257 250 N C -2.095 173.469 175.510 0.091 0.000 1.232 250 N CA -0.606 52.492 53.050 0.081 0.000 0.920 250 N CB 0.229 38.780 38.487 0.106 0.000 1.105 250 N HN 0.378 nan 8.380 nan 0.000 0.444 251 P HA -0.027 nan 4.420 nan 0.000 0.265 251 P C -0.407 177.035 177.300 0.236 0.000 1.187 251 P CA -0.103 63.082 63.100 0.142 0.000 0.766 251 P CB 0.516 32.269 31.700 0.090 0.000 0.820 252 V N -0.265 119.750 119.914 0.168 0.000 2.715 252 V HA 0.563 4.683 4.120 0.002 0.000 0.310 252 V C -0.302 175.770 176.094 -0.035 0.000 1.054 252 V CA -1.163 61.146 62.300 0.015 0.000 0.928 252 V CB 2.050 33.579 31.823 -0.490 0.000 1.007 252 V HN 0.312 nan 8.190 nan 0.000 0.437 253 K N 4.277 124.459 120.400 -0.362 0.000 2.234 253 K HA 0.515 4.836 4.320 0.002 0.000 0.277 253 K C -2.458 174.070 176.600 -0.119 0.000 1.038 253 K CA -2.130 53.846 56.287 -0.519 0.000 0.888 253 K CB 1.579 33.472 32.500 -1.011 0.000 1.091 253 K HN 0.657 nan 8.250 nan 0.000 0.467 254 P HA 0.004 nan 4.420 nan 0.000 0.237 254 P C 0.558 177.785 177.300 -0.121 0.000 1.788 254 P CA -0.179 62.928 63.100 0.012 0.000 1.061 254 P CB 0.091 31.795 31.700 0.007 0.000 1.967 255 V N -0.989 118.768 119.914 -0.262 0.000 3.573 255 V HA 0.355 4.476 4.120 0.002 0.000 0.270 255 V C 1.420 177.338 176.094 -0.293 0.000 1.221 255 V CA 1.099 63.192 62.300 -0.346 0.000 1.163 255 V CB -0.872 30.505 31.823 -0.744 0.000 0.847 255 V HN 0.498 nan 8.190 nan 0.000 0.468 256 G N 0.001 108.609 108.800 -0.321 0.000 2.284 256 G HA2 -0.171 3.790 3.960 0.002 0.000 0.201 256 G HA3 -0.171 3.790 3.960 0.002 0.000 0.201 256 G C -0.025 174.657 174.900 -0.362 0.000 0.998 256 G CA -0.052 44.893 45.100 -0.259 0.000 0.651 256 G HN 0.487 nan 8.290 nan 0.000 0.489 257 L N 1.314 122.130 121.223 -0.678 0.000 2.472 257 L HA 0.529 4.870 4.340 0.002 0.000 0.260 257 L C 0.850 177.416 176.870 -0.505 0.000 1.209 257 L CA -0.492 53.898 54.840 -0.749 0.000 0.817 257 L CB 0.673 42.017 42.059 -1.193 0.000 1.106 257 L HN 0.099 nan 8.230 nan 0.000 0.479 258 I N 1.445 121.894 120.570 -0.201 0.000 2.331 258 I HA 0.296 4.466 4.170 0.002 0.000 0.292 258 I C 0.417 176.744 176.117 0.350 0.000 0.998 258 I CA -0.325 61.012 61.300 0.063 0.000 1.267 258 I CB 1.505 39.428 38.000 -0.128 0.000 1.386 258 I HN 0.601 nan 8.210 nan 0.000 0.476 259 A N 4.797 127.916 122.820 0.499 0.000 2.440 259 A HA 0.403 4.724 4.320 0.002 0.000 0.251 259 A C 0.116 177.910 177.584 0.351 0.000 1.089 259 A CA -0.034 52.224 52.037 0.368 0.000 0.779 259 A CB 0.494 19.643 19.000 0.250 0.000 1.022 259 A HN 0.630 nan 8.150 nan 0.000 0.492 260 S N 1.325 117.087 115.700 0.104 0.000 2.498 260 S HA 0.519 4.990 4.470 0.002 0.000 0.317 260 S C 1.032 175.565 174.600 -0.112 0.000 1.090 260 S CA -0.051 58.041 58.200 -0.180 0.000 1.089 260 S CB 1.152 64.185 63.200 -0.278 0.000 0.997 260 S HN 1.224 nan 8.310 nan 0.000 0.470 261 A N 4.685 127.469 122.820 -0.060 0.000 1.930 261 A HA 0.287 4.608 4.320 0.002 0.000 0.217 261 A C 0.116 177.394 177.584 -0.510 0.000 1.175 261 A CA 1.080 53.073 52.037 -0.073 0.000 0.627 261 A CB -0.188 19.003 19.000 0.317 0.000 0.815 261 A HN 0.686 nan 8.150 nan 0.000 0.443 262 F N -1.807 118.056 119.950 -0.146 0.000 2.603 262 F HA 0.584 5.112 4.527 0.002 0.000 0.317 262 F C 0.567 176.285 175.800 -0.136 0.000 1.066 262 F CA -0.931 56.995 58.000 -0.123 0.000 0.941 262 F CB 1.600 40.517 39.000 -0.138 0.000 1.291 262 F HN -0.084 nan 8.300 nan 0.000 0.472 263 R N 1.708 122.279 120.500 0.118 0.000 2.549 263 R HA 0.326 4.667 4.340 0.002 0.000 0.259 263 R C -1.775 174.590 176.300 0.108 0.000 1.095 263 R CA -1.580 54.566 56.100 0.077 0.000 1.148 263 R CB 0.342 30.709 30.300 0.112 0.000 1.181 263 R HN 0.286 nan 8.270 nan 0.000 0.571 264 P HA -0.125 nan 4.420 nan 0.000 0.230 264 P C 0.658 178.052 177.300 0.157 0.000 1.158 264 P CA 1.114 64.324 63.100 0.184 0.000 0.769 264 P CB 0.102 31.955 31.700 0.254 0.000 0.807 265 S N -0.960 114.764 115.700 0.040 0.000 2.555 265 S HA -0.096 4.375 4.470 0.002 0.000 0.230 265 S C 0.792 175.276 174.600 -0.194 0.000 0.978 265 S CA 0.549 58.671 58.200 -0.130 0.000 0.934 265 S CB -1.065 62.019 63.200 -0.195 0.000 0.766 265 S HN 0.091 nan 8.310 nan 0.000 0.533 266 D N 0.632 121.052 120.400 0.034 0.000 3.079 266 D HA -0.109 4.532 4.640 0.002 0.000 0.214 266 D C -1.151 175.272 176.300 0.205 0.000 1.145 266 D CA 1.323 55.381 54.000 0.097 0.000 0.958 266 D CB -1.661 39.214 40.800 0.124 0.000 1.117 266 D HN 0.499 nan 8.370 nan 0.000 0.416 267 D N 0.321 120.851 120.400 0.217 0.000 2.210 267 D HA 0.496 5.137 4.640 0.002 0.000 0.249 267 D C 0.703 177.164 176.300 0.269 0.000 1.062 267 D CA -0.150 54.018 54.000 0.280 0.000 0.891 267 D CB 1.069 41.971 40.800 0.170 0.000 1.186 267 D HN 0.189 nan 8.370 nan 0.000 0.432 268 A N 1.794 124.702 122.820 0.147 0.000 2.540 268 A HA 0.287 4.607 4.320 0.002 0.000 0.239 268 A C 0.865 178.338 177.584 -0.185 0.000 1.061 268 A CA -0.146 51.675 52.037 -0.360 0.000 0.758 268 A CB -0.293 18.481 19.000 -0.377 0.000 0.991 268 A HN 0.577 nan 8.150 nan 0.000 0.502 269 T N 0.674 115.087 114.554 -0.235 0.000 2.900 269 T HA 0.301 4.652 4.350 0.002 0.000 0.307 269 T C 1.115 175.727 174.700 -0.146 0.000 1.065 269 T CA 0.354 62.381 62.100 -0.123 0.000 1.105 269 T CB 0.772 69.574 68.868 -0.110 0.000 0.979 269 T HN 0.541 nan 8.240 nan 0.000 0.544 270 T N 0.844 115.297 114.554 -0.167 0.000 2.814 270 T HA 0.197 4.548 4.350 0.002 0.000 0.254 270 T C -0.043 174.409 174.700 -0.413 0.000 1.037 270 T CA 0.720 62.610 62.100 -0.350 0.000 1.143 270 T CB -0.201 68.360 68.868 -0.513 0.000 0.866 270 T HN 0.581 nan 8.240 nan 0.000 0.431 271 F N 1.589 121.547 119.950 0.014 0.000 2.458 271 F HA 0.469 4.998 4.527 0.003 0.000 0.336 271 F C 1.244 176.996 175.800 -0.080 0.000 1.114 271 F CA -1.443 56.541 58.000 -0.026 0.000 0.987 271 F CB 1.258 40.272 39.000 0.024 0.000 1.130 271 F HN -0.065 nan 8.300 nan 0.000 0.458 272 Q N 1.327 121.116 119.800 -0.019 0.000 2.378 272 Q HA 0.018 4.359 4.340 0.002 0.000 0.205 272 Q C -0.193 175.778 176.000 -0.048 0.000 0.954 272 Q CA 0.783 56.524 55.803 -0.104 0.000 0.901 272 Q CB 0.003 28.650 28.738 -0.151 0.000 0.981 272 Q HN 0.394 nan 8.270 nan 0.000 0.483 273 F N 1.670 121.654 119.950 0.057 0.000 2.566 273 F HA 0.121 4.649 4.527 0.001 0.000 0.349 273 F C 0.098 175.873 175.800 -0.042 0.000 1.245 273 F CA -1.218 56.777 58.000 -0.009 0.000 1.169 273 F CB -0.359 38.625 39.000 -0.027 0.000 1.470 273 F HN -0.008 nan 8.300 nan 0.000 0.634 274 L N 3.867 125.127 121.223 0.060 0.000 2.385 274 L HA 0.200 4.540 4.340 0.002 0.000 0.281 274 L C 0.710 177.504 176.870 -0.126 0.000 1.106 274 L CA 0.394 55.158 54.840 -0.127 0.000 0.856 274 L CB 0.569 42.519 42.059 -0.181 0.000 1.186 274 L HN 0.420 nan 8.230 nan 0.000 0.453 275 V N 7.225 127.053 119.914 -0.144 0.000 2.307 275 V HA -0.112 4.009 4.120 0.002 0.000 0.245 275 V C -0.702 175.435 176.094 0.071 0.000 1.045 275 V CA 1.902 64.193 62.300 -0.015 0.000 1.024 275 V CB -1.471 30.404 31.823 0.088 0.000 0.651 275 V HN 0.729 nan 8.190 nan 0.000 0.449 276 P HA -0.072 nan 4.420 nan 0.000 0.217 276 P C 1.926 179.275 177.300 0.081 0.000 1.150 276 P CA 1.532 64.663 63.100 0.053 0.000 0.832 276 P CB -0.052 31.640 31.700 -0.014 0.000 0.787 277 S N -1.014 114.690 115.700 0.007 0.000 2.387 277 S HA -0.090 4.380 4.470 0.002 0.000 0.226 277 S C 1.833 176.423 174.600 -0.016 0.000 1.026 277 S CA 0.845 59.067 58.200 0.036 0.000 0.972 277 S CB -0.924 62.246 63.200 -0.050 0.000 0.814 277 S HN 0.246 nan 8.310 nan 0.000 0.477 278 N N 0.533 119.188 118.700 -0.075 0.000 2.120 278 N HA -0.036 4.705 4.740 0.002 0.000 0.188 278 N C 1.408 176.834 175.510 -0.139 0.000 1.024 278 N CA 1.062 54.010 53.050 -0.171 0.000 0.852 278 N CB -0.280 38.074 38.487 -0.221 0.000 1.003 278 N HN 0.301 nan 8.380 nan 0.000 0.424 279 F N 0.872 120.760 119.950 -0.103 0.000 2.095 279 F HA -0.193 4.335 4.527 0.001 0.000 0.298 279 F C 2.240 178.040 175.800 0.000 0.000 1.104 279 F CA 1.033 58.980 58.000 -0.089 0.000 1.232 279 F CB -0.535 38.384 39.000 -0.135 0.000 0.987 279 F HN 0.011 nan 8.300 nan 0.000 0.475 280 F N 0.613 120.575 119.950 0.020 0.000 2.171 280 F HA -0.115 4.413 4.527 0.001 0.000 0.300 280 F C 2.292 178.047 175.800 -0.074 0.000 1.090 280 F CA 0.892 58.848 58.000 -0.073 0.000 1.293 280 F CB -1.125 37.795 39.000 -0.132 0.000 1.013 280 F HN -0.063 nan 8.300 nan 0.000 0.486 281 A N -0.279 122.505 122.820 -0.061 0.000 1.902 281 A HA -0.115 4.206 4.320 0.002 0.000 0.217 281 A C 2.434 179.974 177.584 -0.073 0.000 1.181 281 A CA 1.854 53.791 52.037 -0.167 0.000 0.623 281 A CB -1.314 17.418 19.000 -0.447 0.000 0.818 281 A HN 0.199 nan 8.150 nan 0.000 0.443 282 V N -0.135 119.736 119.914 -0.072 0.000 2.252 282 V HA -0.277 3.844 4.120 0.002 0.000 0.249 282 V C 2.774 178.861 176.094 -0.011 0.000 1.056 282 V CA 2.645 64.915 62.300 -0.050 0.000 1.022 282 V CB -1.293 30.487 31.823 -0.071 0.000 0.641 282 V HN 0.624 nan 8.190 nan 0.000 0.445 283 T N -0.611 113.955 114.554 0.020 0.000 2.777 283 T HA -0.140 4.211 4.350 0.002 0.000 0.266 283 T C 2.102 176.781 174.700 -0.035 0.000 1.040 283 T CA 1.676 63.781 62.100 0.008 0.000 1.141 283 T CB -0.227 68.673 68.868 0.053 0.000 0.868 283 T HN 0.488 nan 8.240 nan 0.000 0.444 284 S N 1.400 117.073 115.700 -0.045 0.000 2.383 284 S HA 0.080 4.551 4.470 0.002 0.000 0.227 284 S C 2.012 176.606 174.600 -0.010 0.000 1.026 284 S CA 0.732 58.886 58.200 -0.077 0.000 0.981 284 S CB -0.398 62.675 63.200 -0.211 0.000 0.818 284 S HN 0.339 nan 8.310 nan 0.000 0.472 285 L N 0.849 122.086 121.223 0.023 0.000 2.093 285 L HA -0.043 4.298 4.340 0.002 0.000 0.208 285 L C 2.643 179.522 176.870 0.015 0.000 1.085 285 L CA 1.103 55.969 54.840 0.043 0.000 0.755 285 L CB -0.333 41.767 42.059 0.069 0.000 0.904 285 L HN 0.196 nan 8.230 nan 0.000 0.435 286 R N -0.056 120.439 120.500 -0.008 0.000 2.092 286 R HA -0.127 4.214 4.340 0.002 0.000 0.231 286 R C 2.281 178.566 176.300 -0.026 0.000 1.119 286 R CA 1.080 57.172 56.100 -0.013 0.000 0.970 286 R CB -0.123 30.165 30.300 -0.020 0.000 0.864 286 R HN 0.306 nan 8.270 nan 0.000 0.440 287 K N 0.413 120.750 120.400 -0.105 0.000 2.026 287 K HA -0.076 4.245 4.320 0.002 0.000 0.208 287 K C 2.189 178.836 176.600 0.077 0.000 1.048 287 K CA 1.376 57.545 56.287 -0.196 0.000 0.929 287 K CB -0.173 32.044 32.500 -0.471 0.000 0.713 287 K HN 0.125 nan 8.250 nan 0.000 0.439 288 A N 1.620 124.499 122.820 0.098 0.000 1.908 288 A HA -0.198 4.123 4.320 0.002 0.000 0.218 288 A C 2.386 180.032 177.584 0.104 0.000 1.181 288 A CA 2.070 54.219 52.037 0.187 0.000 0.627 288 A CB -0.831 18.271 19.000 0.170 0.000 0.818 288 A HN 0.359 nan 8.150 nan 0.000 0.445 289 A N -0.463 122.390 122.820 0.054 0.000 1.877 289 A HA -0.208 4.113 4.320 0.002 0.000 0.216 289 A C 2.059 179.673 177.584 0.050 0.000 1.186 289 A CA 1.893 53.950 52.037 0.033 0.000 0.620 289 A CB -0.604 18.409 19.000 0.023 0.000 0.822 289 A HN 0.696 nan 8.150 nan 0.000 0.443 290 E N -0.197 120.063 120.200 0.100 0.000 2.058 290 E HA -0.197 4.154 4.350 0.002 0.000 0.194 290 E C 1.887 178.533 176.600 0.077 0.000 0.997 290 E CA 1.451 57.950 56.400 0.164 0.000 0.801 290 E CB -0.256 29.643 29.700 0.331 0.000 0.746 290 E HN 0.660 nan 8.360 nan 0.000 0.450 291 I N 0.781 121.309 120.570 -0.070 0.000 2.163 291 I HA -0.311 3.860 4.170 0.002 0.000 0.243 291 I C 2.455 178.372 176.117 -0.333 0.000 1.085 291 I CA 0.991 61.956 61.300 -0.559 0.000 1.347 291 I CB -0.203 37.235 38.000 -0.937 0.000 1.044 291 I HN 0.199 nan 8.210 nan 0.000 0.408 292 L N 0.265 121.432 121.223 -0.094 0.000 2.046 292 L HA -0.210 4.131 4.340 0.002 0.000 0.208 292 L C 2.346 179.195 176.870 -0.034 0.000 1.077 292 L CA 1.208 56.032 54.840 -0.027 0.000 0.747 292 L CB -0.674 41.375 42.059 -0.017 0.000 0.896 292 L HN 0.327 nan 8.230 nan 0.000 0.432 293 N N -0.766 117.924 118.700 -0.016 0.000 2.080 293 N HA -0.118 4.623 4.740 0.002 0.000 0.189 293 N C 1.842 177.361 175.510 0.014 0.000 1.036 293 N CA 1.937 54.991 53.050 0.006 0.000 0.846 293 N CB -0.346 38.158 38.487 0.029 0.000 1.015 293 N HN 0.262 nan 8.380 nan 0.000 0.423 294 T N 0.855 115.422 114.554 0.022 0.000 2.809 294 T HA 0.025 4.376 4.350 0.002 0.000 0.260 294 T C 2.164 176.886 174.700 0.037 0.000 1.039 294 T CA 0.784 62.930 62.100 0.076 0.000 1.141 294 T CB -0.070 68.927 68.868 0.216 0.000 0.869 294 T HN -0.048 nan 8.240 nan 0.000 0.437 295 V N 1.721 121.580 119.914 -0.092 0.000 2.436 295 V HA 0.034 4.155 4.120 0.002 0.000 0.240 295 V C 1.804 177.879 176.094 -0.032 0.000 1.040 295 V CA 1.347 63.590 62.300 -0.095 0.000 1.052 295 V CB -0.541 31.079 31.823 -0.338 0.000 0.707 295 V HN 0.393 nan 8.190 nan 0.000 0.469 296 N N -0.230 118.445 118.700 -0.042 0.000 2.424 296 N HA 0.018 4.759 4.740 0.002 0.000 0.178 296 N C -0.049 175.468 175.510 0.011 0.000 1.060 296 N CA 0.010 53.071 53.050 0.018 0.000 0.901 296 N CB 0.104 38.626 38.487 0.059 0.000 0.979 296 N HN 0.129 nan 8.380 nan 0.000 0.451 297 K N 0.679 121.080 120.400 0.002 0.000 3.257 297 K HA -0.156 4.165 4.320 0.002 0.000 0.270 297 K C -0.950 175.647 176.600 -0.006 0.000 0.984 297 K CA 0.662 56.951 56.287 0.004 0.000 0.739 297 K CB -1.253 31.253 32.500 0.012 0.000 1.351 297 K HN 0.265 nan 8.250 nan 0.000 0.463 298 K N 0.318 120.708 120.400 -0.016 0.000 2.602 298 K HA 0.172 4.493 4.320 0.002 0.000 0.201 298 K C -1.628 174.950 176.600 -0.036 0.000 1.070 298 K CA -1.589 54.678 56.287 -0.033 0.000 1.026 298 K CB 1.236 33.704 32.500 -0.053 0.000 1.534 298 K HN -0.009 nan 8.250 nan 0.000 0.560 299 P HA -0.107 nan 4.420 nan 0.000 0.221 299 P C 0.310 177.592 177.300 -0.029 0.000 1.150 299 P CA 0.969 64.057 63.100 -0.020 0.000 0.800 299 P CB 0.526 32.219 31.700 -0.011 0.000 0.787 300 D N 0.043 120.421 120.400 -0.037 0.000 2.117 300 D HA -0.064 4.577 4.640 0.002 0.000 0.198 300 D C 2.228 178.494 176.300 -0.057 0.000 0.982 300 D CA 0.849 54.824 54.000 -0.042 0.000 0.828 300 D CB -0.863 39.911 40.800 -0.043 0.000 0.967 300 D HN 0.172 nan 8.370 nan 0.000 0.464 301 L N 0.697 121.874 121.223 -0.076 0.000 2.046 301 L HA -0.152 4.189 4.340 0.002 0.000 0.208 301 L C 2.492 179.311 176.870 -0.085 0.000 1.077 301 L CA 1.123 55.900 54.840 -0.104 0.000 0.747 301 L CB -0.406 41.562 42.059 -0.152 0.000 0.896 301 L HN -0.011 nan 8.230 nan 0.000 0.432 302 A N -0.043 122.740 122.820 -0.061 0.000 1.883 302 A HA -0.275 4.046 4.320 0.002 0.000 0.217 302 A C 2.391 179.958 177.584 -0.027 0.000 1.186 302 A CA 2.036 54.052 52.037 -0.036 0.000 0.624 302 A CB -0.480 18.510 19.000 -0.017 0.000 0.822 302 A HN 0.320 nan 8.150 nan 0.000 0.444 303 K N -0.422 119.962 120.400 -0.027 0.000 2.097 303 K HA -0.203 4.118 4.320 0.002 0.000 0.206 303 K C 2.062 178.646 176.600 -0.026 0.000 1.049 303 K CA 1.668 57.942 56.287 -0.022 0.000 0.933 303 K CB -0.139 32.348 32.500 -0.021 0.000 0.717 303 K HN 0.655 nan 8.250 nan 0.000 0.442 304 E N -0.049 120.128 120.200 -0.038 0.000 2.077 304 E HA -0.194 4.157 4.350 0.002 0.000 0.193 304 E C 1.938 178.520 176.600 -0.030 0.000 0.989 304 E CA 1.448 57.825 56.400 -0.039 0.000 0.800 304 E CB -0.014 29.652 29.700 -0.058 0.000 0.746 304 E HN 0.400 nan 8.360 nan 0.000 0.452 305 C N 0.226 119.505 119.300 -0.036 0.000 2.413 305 C HA -0.124 4.337 4.460 0.002 0.000 0.276 305 C C 2.808 177.796 174.990 -0.004 0.000 1.236 305 C CA 1.421 60.428 59.018 -0.017 0.000 1.735 305 C CB -1.141 26.585 27.740 -0.023 0.000 2.031 305 C HN 0.567 nan 8.230 nan 0.000 0.474 306 T N 1.043 115.592 114.554 -0.008 0.000 2.652 306 T HA -0.196 4.155 4.350 0.002 0.000 0.267 306 T C 1.913 176.606 174.700 -0.011 0.000 1.039 306 T CA 2.532 64.629 62.100 -0.005 0.000 1.153 306 T CB -0.708 68.159 68.868 -0.002 0.000 0.863 306 T HN 0.829 nan 8.240 nan 0.000 0.428 307 T N 1.136 115.682 114.554 -0.014 0.000 2.821 307 T HA -0.021 4.330 4.350 0.002 0.000 0.267 307 T C 1.958 176.645 174.700 -0.021 0.000 1.046 307 T CA 0.865 62.955 62.100 -0.018 0.000 1.139 307 T CB -0.630 68.226 68.868 -0.019 0.000 0.871 307 T HN 0.156 nan 8.240 nan 0.000 0.454 308 L N 2.568 123.783 121.223 -0.014 0.000 2.046 308 L HA -0.019 4.322 4.340 0.002 0.000 0.208 308 L C 2.785 179.638 176.870 -0.029 0.000 1.077 308 L CA 2.185 57.018 54.840 -0.012 0.000 0.747 308 L CB -1.063 41.010 42.059 0.023 0.000 0.896 308 L HN 0.536 nan 8.230 nan 0.000 0.432 309 S N -0.658 115.030 115.700 -0.020 0.000 2.370 309 S HA -0.198 4.273 4.470 0.002 0.000 0.226 309 S C 1.849 176.416 174.600 -0.056 0.000 1.033 309 S CA 1.457 59.634 58.200 -0.038 0.000 1.011 309 S CB -0.809 62.379 63.200 -0.020 0.000 0.852 309 S HN 0.576 nan 8.310 nan 0.000 0.457 310 N N 1.556 120.231 118.700 -0.042 0.000 2.216 310 N HA -0.007 4.734 4.740 0.002 0.000 0.183 310 N C 1.755 177.230 175.510 -0.058 0.000 1.017 310 N CA 1.322 54.346 53.050 -0.044 0.000 0.861 310 N CB -0.572 37.898 38.487 -0.029 0.000 0.986 310 N HN 0.768 nan 8.380 nan 0.000 0.428 311 E N 0.725 120.889 120.200 -0.060 0.000 2.051 311 E HA -0.115 4.236 4.350 0.002 0.000 0.192 311 E C 1.604 178.140 176.600 -0.106 0.000 0.991 311 E CA 0.983 57.340 56.400 -0.072 0.000 0.799 311 E CB 0.166 29.827 29.700 -0.065 0.000 0.748 311 E HN 0.009 nan 8.360 nan 0.000 0.449 312 V N 1.194 121.030 119.914 -0.130 0.000 2.358 312 V HA -0.232 3.889 4.120 0.002 0.000 0.246 312 V C 2.417 178.386 176.094 -0.208 0.000 1.047 312 V CA 2.183 64.369 62.300 -0.190 0.000 1.035 312 V CB -0.582 31.114 31.823 -0.211 0.000 0.658 312 V HN 0.367 nan 8.190 nan 0.000 0.452 313 E N 0.335 120.430 120.200 -0.175 0.000 2.085 313 E HA -0.240 4.111 4.350 0.002 0.000 0.194 313 E C 2.225 178.743 176.600 -0.136 0.000 0.994 313 E CA 1.439 57.730 56.400 -0.182 0.000 0.801 313 E CB -0.246 29.387 29.700 -0.111 0.000 0.743 313 E HN 0.563 nan 8.360 nan 0.000 0.453 314 A N 0.979 123.743 122.820 -0.093 0.000 1.933 314 A HA -0.092 4.229 4.320 0.002 0.000 0.218 314 A C 2.353 179.905 177.584 -0.053 0.000 1.175 314 A CA 1.763 53.763 52.037 -0.062 0.000 0.628 314 A CB -0.681 18.291 19.000 -0.046 0.000 0.814 314 A HN 0.414 nan 8.150 nan 0.000 0.444 315 A N -0.554 122.228 122.820 -0.064 0.000 1.968 315 A HA 0.101 4.422 4.320 0.002 0.000 0.217 315 A C 2.119 179.710 177.584 0.012 0.000 1.169 315 A CA 1.184 53.226 52.037 0.010 0.000 0.638 315 A CB -0.474 18.467 19.000 -0.099 0.000 0.812 315 A HN 0.458 nan 8.150 nan 0.000 0.446 316 L N -0.612 120.534 121.223 -0.129 0.000 2.046 316 L HA -0.193 4.148 4.340 0.002 0.000 0.208 316 L C 2.534 179.382 176.870 -0.036 0.000 1.077 316 L CA 1.642 56.381 54.840 -0.168 0.000 0.747 316 L CB -0.380 41.380 42.059 -0.498 0.000 0.896 316 L HN 0.327 nan 8.230 nan 0.000 0.432 317 K N -0.059 120.319 120.400 -0.037 0.000 2.147 317 K HA -0.233 4.088 4.320 0.002 0.000 0.205 317 K C 2.138 178.725 176.600 -0.022 0.000 1.049 317 K CA 1.334 57.633 56.287 0.019 0.000 0.936 317 K CB -0.055 32.447 32.500 0.004 0.000 0.722 317 K HN 0.172 nan 8.250 nan 0.000 0.446 318 K N -0.588 119.759 120.400 -0.087 0.000 2.243 318 K HA -0.056 4.265 4.320 0.002 0.000 0.201 318 K C 0.875 177.196 176.600 -0.466 0.000 1.051 318 K CA 0.977 57.093 56.287 -0.285 0.000 0.970 318 K CB 0.313 32.589 32.500 -0.374 0.000 0.755 318 K HN 0.103 nan 8.250 nan 0.000 0.465 319 Y N -1.788 118.510 120.300 -0.003 0.000 2.423 319 Y HA 0.345 4.896 4.550 0.001 0.000 0.257 319 Y C 1.406 177.351 175.900 0.075 0.000 1.087 319 Y CA 0.060 58.173 58.100 0.021 0.000 1.258 319 Y CB 0.896 39.347 38.460 -0.016 0.000 1.237 319 Y HN 0.049 nan 8.280 nan 0.000 0.517 320 A N -0.066 122.880 122.820 0.211 0.000 2.275 320 A HA 0.374 4.695 4.320 0.002 0.000 0.212 320 A C 0.220 178.007 177.584 0.339 0.000 1.201 320 A CA 0.228 52.422 52.037 0.263 0.000 0.843 320 A CB -0.275 18.860 19.000 0.226 0.000 0.873 320 A HN 0.009 nan 8.150 nan 0.000 0.492 321 V N -0.199 119.866 119.914 0.252 0.000 2.483 321 V HA 0.392 4.513 4.120 0.002 0.000 0.295 321 V C -0.756 175.452 176.094 0.189 0.000 1.035 321 V CA -0.597 61.821 62.300 0.197 0.000 0.896 321 V CB 1.141 33.024 31.823 0.100 0.000 0.986 321 V HN 0.384 nan 8.190 nan 0.000 0.447 322 Y N 3.792 124.108 120.300 0.026 0.000 2.361 322 Y HA 0.502 5.053 4.550 0.001 0.000 0.337 322 Y C 0.002 175.897 175.900 -0.009 0.000 0.965 322 Y CA -1.029 57.077 58.100 0.009 0.000 1.091 322 Y CB 1.578 40.046 38.460 0.013 0.000 1.182 322 Y HN 0.664 nan 8.280 nan 0.000 0.450 323 N N 4.861 123.206 118.700 -0.593 0.000 2.508 323 N HA 0.027 4.768 4.740 0.002 0.000 0.253 323 N C -0.981 174.166 175.510 -0.605 0.000 1.145 323 N CA 0.189 52.974 53.050 -0.442 0.000 0.973 323 N CB -0.244 38.054 38.487 -0.316 0.000 1.305 323 N HN 0.678 nan 8.380 nan 0.000 0.506 324 H N 4.714 123.599 119.070 -0.310 0.000 2.767 324 H HA 0.163 4.721 4.556 0.003 0.000 0.316 324 H C -1.574 173.719 175.328 -0.058 0.000 1.059 324 H CA -1.476 54.538 56.048 -0.057 0.000 1.461 324 H CB 1.485 31.350 29.762 0.171 0.000 1.475 324 H HN 0.458 nan 8.280 nan 0.000 0.531 325 P HA -0.117 nan 4.420 nan 0.000 0.220 325 P C 1.178 178.514 177.300 0.060 0.000 1.148 325 P CA 1.251 64.334 63.100 -0.028 0.000 0.803 325 P CB 0.513 32.164 31.700 -0.083 0.000 0.782 326 K N -1.412 119.139 120.400 0.252 0.000 2.168 326 K HA -0.012 4.309 4.320 0.002 0.000 0.201 326 K C 1.544 177.983 176.600 -0.267 0.000 1.049 326 K CA 0.702 56.935 56.287 -0.090 0.000 0.974 326 K CB -0.020 32.294 32.500 -0.310 0.000 0.792 326 K HN -0.020 nan 8.250 nan 0.000 0.463 327 Y N 0.129 120.481 120.300 0.086 0.000 2.449 327 Y HA 0.282 4.833 4.550 0.001 0.000 0.254 327 Y C 0.994 176.881 175.900 -0.021 0.000 1.140 327 Y CA 0.329 58.402 58.100 -0.045 0.000 1.272 327 Y CB 0.925 39.275 38.460 -0.184 0.000 1.114 327 Y HN 0.332 nan 8.280 nan 0.000 0.525 328 G N 0.820 109.689 108.800 0.114 0.000 2.632 328 G HA2 -0.262 3.699 3.960 0.002 0.000 0.224 328 G HA3 -0.262 3.699 3.960 0.002 0.000 0.224 328 G C -0.573 174.345 174.900 0.029 0.000 1.341 328 G CA -0.865 44.261 45.100 0.042 0.000 0.880 328 G HN 0.139 nan 8.290 nan 0.000 0.566 329 K N 0.580 120.962 120.400 -0.031 0.000 2.447 329 K HA 0.397 4.718 4.320 0.002 0.000 0.281 329 K C 0.788 177.330 176.600 -0.098 0.000 1.031 329 K CA 0.873 57.119 56.287 -0.068 0.000 1.019 329 K CB 0.111 32.556 32.500 -0.091 0.000 0.918 329 K HN 0.672 nan 8.250 nan 0.000 0.476 330 I N -0.992 119.535 120.570 -0.071 0.000 3.002 330 I HA 0.389 4.560 4.170 0.002 0.000 0.310 330 I C -0.949 175.106 176.117 -0.103 0.000 1.087 330 I CA -1.407 59.816 61.300 -0.128 0.000 1.017 330 I CB 1.125 39.072 38.000 -0.087 0.000 1.226 330 I HN 0.269 nan 8.210 nan 0.000 0.443 331 Y N 2.399 122.777 120.300 0.130 0.000 2.335 331 Y HA 0.597 5.148 4.550 0.002 0.000 0.331 331 Y C 0.930 176.936 175.900 0.176 0.000 1.094 331 Y CA -0.359 57.851 58.100 0.185 0.000 1.253 331 Y CB 1.056 39.648 38.460 0.220 0.000 1.203 331 Y HN 0.729 nan 8.280 nan 0.000 0.508 332 A N 3.212 126.245 122.820 0.356 0.000 2.366 332 A HA 0.167 4.488 4.320 0.002 0.000 0.249 332 A C 0.788 178.579 177.584 0.345 0.000 1.084 332 A CA -0.292 51.914 52.037 0.282 0.000 0.794 332 A CB 0.026 19.170 19.000 0.240 0.000 1.034 332 A HN 0.873 nan 8.150 nan 0.000 0.491 333 F N 0.031 120.102 119.950 0.201 0.000 2.149 333 F HA 0.125 4.653 4.527 0.001 0.000 0.294 333 F C 0.859 176.769 175.800 0.184 0.000 1.095 333 F CA 1.668 59.779 58.000 0.185 0.000 1.276 333 F CB 0.228 39.324 39.000 0.159 0.000 1.023 333 F HN 0.663 nan 8.300 nan 0.000 0.480 334 E N -0.698 119.647 120.200 0.241 0.000 2.356 334 E HA 0.509 4.860 4.350 0.002 0.000 0.275 334 E C -1.481 175.336 176.600 0.362 0.000 0.904 334 E CA -0.854 55.674 56.400 0.214 0.000 0.757 334 E CB 3.009 32.857 29.700 0.245 0.000 1.232 334 E HN -0.037 nan 8.360 nan 0.000 0.442 335 V N -0.856 119.248 119.914 0.317 0.000 3.130 335 V HA 0.523 4.644 4.120 0.002 0.000 0.310 335 V C -0.563 175.653 176.094 0.204 0.000 1.158 335 V CA -0.682 61.756 62.300 0.230 0.000 1.029 335 V CB 2.044 34.001 31.823 0.223 0.000 1.057 335 V HN 0.820 nan 8.190 nan 0.000 0.436 336 D N -0.113 120.292 120.400 0.008 0.000 2.441 336 D HA 0.309 4.950 4.640 0.002 0.000 0.210 336 D C 1.378 177.753 176.300 0.125 0.000 1.102 336 D CA 0.814 54.824 54.000 0.016 0.000 0.840 336 D CB 0.762 41.552 40.800 -0.018 0.000 0.990 336 D HN 1.823 nan 8.370 nan 0.000 0.505 337 G N 0.215 109.083 108.800 0.114 0.000 2.225 337 G HA2 -0.359 3.602 3.960 0.002 0.000 0.254 337 G HA3 -0.359 3.602 3.960 0.002 0.000 0.254 337 G C 0.703 175.479 174.900 -0.206 0.000 0.988 337 G CA 0.359 45.361 45.100 -0.164 0.000 0.625 337 G HN 0.349 nan 8.290 nan 0.000 0.527 338 F N 0.594 120.514 119.950 -0.051 0.000 2.664 338 F HA 0.408 4.935 4.527 -0.001 0.000 0.296 338 F C 2.277 178.080 175.800 0.005 0.000 1.125 338 F CA 1.559 59.542 58.000 -0.028 0.000 1.444 338 F CB 0.695 39.656 39.000 -0.065 0.000 1.114 338 F HN 0.740 nan 8.300 nan 0.000 0.576 339 G N -0.805 108.098 108.800 0.172 0.000 2.296 339 G HA2 -0.207 3.753 3.960 0.002 0.000 0.188 339 G HA3 -0.207 3.753 3.960 0.002 0.000 0.188 339 G C 0.023 174.942 174.900 0.032 0.000 1.000 339 G CA -0.691 44.486 45.100 0.128 0.000 0.672 339 G HN 0.143 nan 8.290 nan 0.000 0.483 340 N N 1.417 120.046 118.700 -0.117 0.000 2.520 340 N HA 0.429 5.170 4.740 0.002 0.000 0.273 340 N C -0.144 175.197 175.510 -0.282 0.000 1.155 340 N CA 0.582 53.427 53.050 -0.342 0.000 0.967 340 N CB 0.774 38.709 38.487 -0.919 0.000 1.092 340 N HN 0.538 nan 8.380 nan 0.000 0.457 341 Q N 1.357 121.109 119.800 -0.080 0.000 2.271 341 Q HA 0.347 4.688 4.340 0.002 0.000 0.268 341 Q C -1.150 174.964 176.000 0.190 0.000 1.021 341 Q CA -0.813 55.041 55.803 0.086 0.000 0.802 341 Q CB 2.547 31.331 28.738 0.076 0.000 1.282 341 Q HN 0.336 nan 8.270 nan 0.000 0.431 342 L N 4.065 125.512 121.223 0.374 0.000 2.264 342 L HA 0.499 4.840 4.340 0.002 0.000 0.289 342 L C -1.450 175.562 176.870 0.237 0.000 1.044 342 L CA 0.021 55.065 54.840 0.340 0.000 0.807 342 L CB 0.495 42.783 42.059 0.382 0.000 1.192 342 L HN 0.598 nan 8.230 nan 0.000 0.425 346 D N 0.483 120.542 120.400 -0.569 0.000 2.457 346 D HA 0.547 5.188 4.640 0.002 0.000 0.240 346 D C 0.444 176.571 176.300 -0.288 0.000 1.041 346 D CA -0.410 53.312 54.000 -0.463 0.000 0.861 346 D CB 2.227 42.761 40.800 -0.442 0.000 1.394 346 D HN 0.366 nan 8.370 nan 0.000 0.473 347 A N 3.770 126.331 122.820 -0.431 0.000 2.019 347 A HA -0.121 4.200 4.320 0.002 0.000 0.219 347 A C 1.034 178.472 177.584 -0.243 0.000 1.164 347 A CA 0.715 52.558 52.037 -0.323 0.000 0.644 347 A CB -0.345 18.394 19.000 -0.435 0.000 0.805 347 A HN 0.636 nan 8.150 nan 0.000 0.449 348 N N 0.437 118.946 118.700 -0.317 0.000 2.492 348 N HA 0.239 4.980 4.740 0.002 0.000 0.262 348 N C -0.766 174.813 175.510 0.116 0.000 1.202 348 N CA 0.106 53.110 53.050 -0.077 0.000 0.926 348 N CB 1.292 39.765 38.487 -0.023 0.000 1.078 348 N HN 0.039 nan 8.380 nan 0.000 0.454 349 V N 4.955 125.023 119.914 0.255 0.000 2.461 349 V HA 0.195 4.316 4.120 0.002 0.000 0.275 349 V C -1.772 174.541 176.094 0.364 0.000 1.047 349 V CA -1.447 61.010 62.300 0.262 0.000 0.955 349 V CB 1.163 33.140 31.823 0.256 0.000 0.988 349 V HN 0.559 nan 8.190 nan 0.000 0.471 350 P HA 0.210 nan 4.420 nan 0.000 0.276 350 P C -0.482 176.866 177.300 0.081 0.000 1.243 350 P CA 0.109 63.197 63.100 -0.020 0.000 0.768 350 P CB 1.103 32.746 31.700 -0.096 0.000 0.856 351 S N 2.421 118.170 115.700 0.082 0.000 2.745 351 S HA 0.426 4.897 4.470 0.002 0.000 0.306 351 S C 1.197 175.892 174.600 0.158 0.000 1.137 351 S CA -0.930 57.379 58.200 0.182 0.000 0.900 351 S CB 0.863 64.154 63.200 0.151 0.000 1.176 351 S HN 0.215 nan 8.310 nan 0.000 0.520 352 L N 0.488 121.864 121.223 0.256 0.000 2.027 352 L HA 0.063 4.404 4.340 0.002 0.000 0.206 352 L C 2.465 179.501 176.870 0.278 0.000 1.074 352 L CA 1.210 56.199 54.840 0.248 0.000 0.745 352 L CB -0.451 41.806 42.059 0.329 0.000 0.898 352 L HN 0.733 nan 8.230 nan 0.000 0.433 353 I N -0.100 120.623 120.570 0.255 0.000 2.361 353 I HA -0.239 3.932 4.170 0.002 0.000 0.251 353 I C 2.274 178.562 176.117 0.285 0.000 1.133 353 I CA 1.090 62.575 61.300 0.308 0.000 1.413 353 I CB 0.069 38.211 38.000 0.237 0.000 1.073 353 I HN 0.191 nan 8.210 nan 0.000 0.424 354 A N 0.023 122.930 122.820 0.145 0.000 2.251 354 A HA 0.115 4.436 4.320 0.002 0.000 0.209 354 A C 1.984 179.539 177.584 -0.049 0.000 1.187 354 A CA 0.022 52.094 52.037 0.059 0.000 0.823 354 A CB -0.506 18.508 19.000 0.023 0.000 0.846 354 A HN 0.456 nan 8.150 nan 0.000 0.486 355 L N 0.059 121.210 121.223 -0.120 0.000 2.021 355 L HA -0.182 4.159 4.340 0.002 0.000 0.215 355 L C -0.472 176.182 176.870 -0.360 0.000 1.074 355 L CA 1.904 56.559 54.840 -0.308 0.000 0.760 355 L CB -1.268 40.532 42.059 -0.432 0.000 0.889 355 L HN 0.272 nan 8.230 nan 0.000 0.433 356 P HA -0.180 nan 4.420 nan 0.000 0.222 356 P C 1.305 178.481 177.300 -0.206 0.000 1.153 356 P CA 1.011 63.901 63.100 -0.350 0.000 0.798 356 P CB -0.091 31.346 31.700 -0.437 0.000 0.796 357 Y N 1.167 121.322 120.300 -0.242 0.000 2.128 357 Y HA -0.167 4.384 4.550 0.001 0.000 0.284 357 Y C 1.976 177.696 175.900 -0.300 0.000 1.154 357 Y CA 1.603 59.555 58.100 -0.247 0.000 1.149 357 Y CB -1.109 37.174 38.460 -0.295 0.000 0.976 357 Y HN -0.232 nan 8.280 nan 0.000 0.505 358 L N -0.452 120.488 121.223 -0.473 0.000 2.376 358 L HA 0.074 4.415 4.340 0.002 0.000 0.219 358 L C 1.701 178.331 176.870 -0.401 0.000 1.133 358 L CA 0.964 55.444 54.840 -0.600 0.000 0.816 358 L CB -0.667 40.994 42.059 -0.663 0.000 0.933 358 L HN 0.605 nan 8.230 nan 0.000 0.449 359 G N -0.386 108.233 108.800 -0.301 0.000 2.131 359 G HA2 -0.209 3.752 3.960 0.002 0.000 0.201 359 G HA3 -0.209 3.752 3.960 0.002 0.000 0.201 359 G C 0.296 175.114 174.900 -0.136 0.000 1.000 359 G CA 0.230 45.215 45.100 -0.192 0.000 0.680 359 G HN 0.292 nan 8.290 nan 0.000 0.514 360 D N -0.710 119.589 120.400 -0.168 0.000 2.305 360 D HA 0.216 4.857 4.640 0.002 0.000 0.206 360 D C 1.542 177.773 176.300 -0.114 0.000 0.974 360 D CA 1.476 55.424 54.000 -0.088 0.000 0.871 360 D CB 0.814 41.565 40.800 -0.081 0.000 0.947 360 D HN 1.080 nan 8.370 nan 0.000 0.516 361 V N -2.651 117.127 119.914 -0.227 0.000 3.130 361 V HA 0.478 4.599 4.120 0.002 0.000 0.310 361 V C -0.585 175.408 176.094 -0.168 0.000 1.158 361 V CA -1.223 60.973 62.300 -0.173 0.000 1.029 361 V CB 2.668 34.351 31.823 -0.234 0.000 1.057 361 V HN -0.327 nan 8.190 nan 0.000 0.436 362 K N 0.829 121.178 120.400 -0.085 0.000 2.237 362 K HA 0.418 4.739 4.320 0.002 0.000 0.270 362 K C 0.719 177.258 176.600 -0.102 0.000 1.015 362 K CA 0.065 56.309 56.287 -0.072 0.000 0.949 362 K CB 1.898 34.393 32.500 -0.009 0.000 0.976 362 K HN 0.616 nan 8.250 nan 0.000 0.472 363 V N 2.800 122.655 119.914 -0.099 0.000 2.594 363 V HA -0.189 3.932 4.120 0.002 0.000 0.253 363 V C 0.723 176.878 176.094 0.103 0.000 1.069 363 V CA 1.786 64.042 62.300 -0.073 0.000 1.082 363 V CB -0.280 31.531 31.823 -0.019 0.000 0.680 363 V HN 0.660 nan 8.190 nan 0.000 0.469 364 N N 0.751 119.498 118.700 0.078 0.000 2.279 364 N HA 0.059 4.800 4.740 0.002 0.000 0.226 364 N C 0.042 175.618 175.510 0.109 0.000 1.126 364 N CA -0.003 53.108 53.050 0.103 0.000 0.846 364 N CB -0.109 38.415 38.487 0.063 0.000 1.050 364 N HN 0.538 nan 8.380 nan 0.000 0.502 365 D N 2.268 122.750 120.400 0.137 0.000 2.451 365 D HA -0.007 4.634 4.640 0.002 0.000 0.254 365 D C -1.307 175.087 176.300 0.157 0.000 1.204 365 D CA -1.434 52.658 54.000 0.153 0.000 0.896 365 D CB 1.383 42.300 40.800 0.194 0.000 1.136 365 D HN 0.097 nan 8.370 nan 0.000 0.499 366 P HA -0.118 nan 4.420 nan 0.000 0.218 366 P C 1.772 179.071 177.300 -0.001 0.000 1.149 366 P CA 0.901 64.026 63.100 0.042 0.000 0.817 366 P CB 0.276 31.989 31.700 0.022 0.000 0.785 367 I N -1.989 118.564 120.570 -0.028 0.000 2.353 367 I HA -0.232 3.939 4.170 0.002 0.000 0.248 367 I C 2.675 178.682 176.117 -0.183 0.000 1.119 367 I CA 1.196 62.373 61.300 -0.207 0.000 1.417 367 I CB -0.723 37.016 38.000 -0.435 0.000 1.078 367 I HN -0.123 nan 8.210 nan 0.000 0.421 368 Y N 1.919 122.209 120.300 -0.017 0.000 2.145 368 Y HA -0.276 4.275 4.550 0.002 0.000 0.286 368 Y C 2.669 178.591 175.900 0.037 0.000 1.145 368 Y CA 1.603 59.761 58.100 0.097 0.000 1.148 368 Y CB -0.253 38.283 38.460 0.125 0.000 0.981 368 Y HN 0.111 nan 8.280 nan 0.000 0.507 369 Q N 0.468 120.177 119.800 -0.152 0.000 2.124 369 Q HA -0.172 4.169 4.340 0.002 0.000 0.202 369 Q C 1.830 177.706 176.000 -0.207 0.000 0.977 369 Q CA 1.431 57.104 55.803 -0.217 0.000 0.850 369 Q CB -0.476 28.247 28.738 -0.025 0.000 0.901 369 Q HN 0.591 nan 8.270 nan 0.000 0.429 370 N N -0.048 118.572 118.700 -0.134 0.000 2.120 370 N HA -0.095 4.646 4.740 0.002 0.000 0.188 370 N C 1.796 177.229 175.510 -0.128 0.000 1.024 370 N CA 1.598 54.604 53.050 -0.074 0.000 0.852 370 N CB -0.604 37.859 38.487 -0.039 0.000 1.003 370 N HN 0.200 nan 8.380 nan 0.000 0.424 371 T N 1.155 115.608 114.554 -0.170 0.000 2.720 371 T HA -0.155 4.196 4.350 0.002 0.000 0.268 371 T C 1.934 176.542 174.700 -0.153 0.000 1.037 371 T CA 1.076 63.119 62.100 -0.094 0.000 1.144 371 T CB -0.045 68.826 68.868 0.005 0.000 0.864 371 T HN 0.307 nan 8.240 nan 0.000 0.444 372 R N 1.172 121.446 120.500 -0.376 0.000 2.091 372 R HA -0.112 4.229 4.340 0.002 0.000 0.238 372 R C 2.283 178.458 176.300 -0.208 0.000 1.136 372 R CA 1.527 57.424 56.100 -0.339 0.000 0.959 372 R CB -0.078 29.917 30.300 -0.507 0.000 0.856 372 R HN 0.333 nan 8.270 nan 0.000 0.437 373 K N -0.446 119.827 120.400 -0.212 0.000 2.057 373 K HA -0.164 4.157 4.320 0.002 0.000 0.206 373 K C 1.950 178.263 176.600 -0.479 0.000 1.050 373 K CA 1.564 57.737 56.287 -0.189 0.000 0.935 373 K CB -0.328 32.163 32.500 -0.015 0.000 0.715 373 K HN 0.164 nan 8.250 nan 0.000 0.439 374 F N 1.894 121.285 119.950 -0.931 0.000 2.102 374 F HA -0.208 4.320 4.527 0.003 0.000 0.298 374 F C 1.906 177.329 175.800 -0.628 0.000 1.105 374 F CA 1.376 58.587 58.000 -1.315 0.000 1.239 374 F CB -0.410 37.944 39.000 -1.076 0.000 0.991 374 F HN -0.163 nan 8.300 nan 0.000 0.474 375 V N -2.304 117.229 119.914 -0.635 0.000 2.667 375 V HA -0.174 3.947 4.120 0.002 0.000 0.252 375 V C 1.416 177.189 176.094 -0.535 0.000 1.065 375 V CA 1.060 62.999 62.300 -0.602 0.000 1.083 375 V CB -1.208 30.531 31.823 -0.139 0.000 0.692 375 V HN 0.575 nan 8.190 nan 0.000 0.468 376 W N 3.142 124.058 121.300 -0.639 0.000 1.889 376 W HA 0.626 5.287 4.660 0.001 0.000 0.373 376 W C 0.130 175.885 176.519 -1.273 0.000 0.663 376 W CA 0.462 57.343 57.345 -0.773 0.000 2.177 376 W CB 0.289 29.533 29.460 -0.360 0.000 1.819 376 W HN 0.592 nan 8.180 nan 0.000 0.505 377 S N -1.541 113.230 115.700 -1.548 0.000 2.615 377 S HA 0.230 4.701 4.470 0.002 0.000 0.269 377 S C 0.223 174.360 174.600 -0.770 0.000 1.161 377 S CA -0.701 56.853 58.200 -1.077 0.000 0.817 377 S CB 1.669 64.589 63.200 -0.466 0.000 1.131 377 S HN 0.239 nan 8.310 nan 0.000 0.467 378 E N 0.177 120.214 120.200 -0.272 0.000 2.511 378 E HA -0.031 4.320 4.350 0.002 0.000 0.196 378 E C 0.101 176.649 176.600 -0.087 0.000 1.066 378 E CA 0.362 56.732 56.400 -0.050 0.000 0.871 378 E CB -0.137 29.590 29.700 0.046 0.000 0.863 378 E HN 0.529 nan 8.360 nan 0.000 0.520 379 D N 0.906 121.237 120.400 -0.116 0.000 2.347 379 D HA -0.076 4.565 4.640 0.002 0.000 0.215 379 D C 0.587 176.799 176.300 -0.147 0.000 0.976 379 D CA 0.460 54.469 54.000 0.015 0.000 0.884 379 D CB -0.048 40.944 40.800 0.320 0.000 0.915 379 D HN 0.027 nan 8.370 nan 0.000 0.526 380 N N 1.464 119.857 118.700 -0.511 0.000 2.408 380 N HA 0.062 4.803 4.740 0.002 0.000 0.257 380 N C -1.922 173.376 175.510 -0.354 0.000 1.064 380 N CA -1.779 50.954 53.050 -0.529 0.000 0.952 380 N CB 1.825 39.874 38.487 -0.730 0.000 1.093 380 N HN -0.245 nan 8.380 nan 0.000 0.490 381 P HA -0.078 nan 4.420 nan 0.000 0.221 381 P C -0.146 176.634 177.300 -0.867 0.000 1.145 381 P CA 1.338 64.111 63.100 -0.546 0.000 0.795 381 P CB -0.011 31.321 31.700 -0.614 0.000 0.775 382 Y N -2.742 117.286 120.300 -0.453 0.000 2.607 382 Y HA 0.304 4.855 4.550 0.001 0.000 0.266 382 Y C 0.517 175.734 175.900 -1.139 0.000 1.178 382 Y CA -0.936 56.723 58.100 -0.735 0.000 1.226 382 Y CB -0.561 37.662 38.460 -0.396 0.000 1.144 382 Y HN -0.148 nan 8.280 nan 0.000 0.528 383 F N 1.392 120.726 119.950 -1.027 0.000 2.411 383 F HA 0.567 5.095 4.527 0.002 0.000 0.350 383 F C -1.151 174.061 175.800 -0.980 0.000 1.114 383 F CA -1.376 56.050 58.000 -0.956 0.000 1.135 383 F CB 0.285 38.859 39.000 -0.711 0.000 1.120 383 F HN -0.207 nan 8.300 nan 0.000 0.495 384 F N 4.870 124.211 119.950 -1.016 0.000 2.551 384 F HA 0.521 5.049 4.527 0.002 0.000 0.316 384 F C -0.506 174.741 175.800 -0.922 0.000 1.089 384 F CA -1.146 56.401 58.000 -0.756 0.000 0.915 384 F CB 1.983 40.699 39.000 -0.473 0.000 1.186 384 F HN 0.335 nan 8.300 nan 0.000 0.456 385 K N 1.396 121.595 120.400 -0.336 0.000 2.507 385 K HA 0.786 5.107 4.320 0.002 0.000 0.251 385 K C -0.723 175.843 176.600 -0.057 0.000 0.943 385 K CA -0.408 55.749 56.287 -0.217 0.000 0.794 385 K CB 1.925 34.357 32.500 -0.113 0.000 1.188 385 K HN 0.912 nan 8.250 nan 0.000 0.428 386 G N 0.085 108.882 108.800 -0.005 0.000 2.947 386 G HA2 0.162 4.123 3.960 0.002 0.000 0.293 386 G HA3 0.162 4.123 3.960 0.002 0.000 0.293 386 G C 0.600 175.549 174.900 0.082 0.000 1.243 386 G CA -0.031 45.097 45.100 0.047 0.000 0.802 386 G HN 0.522 nan 8.290 nan 0.000 0.560 387 T N -2.106 112.506 114.554 0.098 0.000 2.867 387 T HA 0.104 4.455 4.350 0.002 0.000 0.268 387 T C 2.204 176.970 174.700 0.110 0.000 1.057 387 T CA 2.185 64.341 62.100 0.094 0.000 1.136 387 T CB -0.168 68.750 68.868 0.084 0.000 0.874 387 T HN 0.953 nan 8.240 nan 0.000 0.466 388 A N 0.826 123.737 122.820 0.152 0.000 2.132 388 A HA 0.686 5.007 4.320 0.002 0.000 0.213 388 A C 1.339 179.035 177.584 0.185 0.000 1.154 388 A CA 0.605 52.740 52.037 0.164 0.000 0.753 388 A CB -0.338 18.799 19.000 0.228 0.000 0.826 388 A HN 1.060 nan 8.150 nan 0.000 0.469 389 G N -0.849 108.076 108.800 0.208 0.000 2.351 389 G HA2 0.439 4.400 3.960 0.002 0.000 0.279 389 G HA3 0.439 4.400 3.960 0.002 0.000 0.279 389 G C -1.403 173.590 174.900 0.155 0.000 1.297 389 G CA -0.120 45.114 45.100 0.223 0.000 0.886 389 G HN 0.783 nan 8.290 nan 0.000 0.493 390 E N -1.440 118.850 120.200 0.151 0.000 2.430 390 E HA 0.744 5.095 4.350 0.002 0.000 0.279 390 E C -0.092 176.420 176.600 -0.146 0.000 1.003 390 E CA -0.601 55.732 56.400 -0.111 0.000 0.801 390 E CB 2.050 31.711 29.700 -0.064 0.000 1.313 390 E HN 2.270 nan 8.360 nan 0.000 0.459 391 G N 0.391 108.752 108.800 -0.731 0.000 2.345 391 G HA2 0.283 4.244 3.960 0.002 0.000 0.285 391 G HA3 0.283 4.244 3.960 0.002 0.000 0.285 391 G C -1.591 172.869 174.900 -0.733 0.000 1.297 391 G CA -0.833 43.780 45.100 -0.811 0.000 0.875 391 G HN 0.504 nan 8.290 nan 0.000 0.506 392 I N 1.123 121.447 120.570 -0.410 0.000 2.460 392 I HA 0.649 4.820 4.170 0.002 0.000 0.298 392 I C 1.128 177.180 176.117 -0.108 0.000 0.989 392 I CA 0.022 61.149 61.300 -0.289 0.000 1.173 392 I CB 1.770 39.657 38.000 -0.189 0.000 1.338 392 I HN 0.842 nan 8.210 nan 0.000 0.456 393 G N 3.065 111.826 108.800 -0.066 0.000 3.069 393 G HA2 0.841 4.802 3.960 0.002 0.000 0.205 393 G HA3 0.841 4.802 3.960 0.002 0.000 0.205 393 G C -0.182 174.587 174.900 -0.218 0.000 1.771 393 G CA -0.157 44.982 45.100 0.066 0.000 0.739 393 G HN 0.952 nan 8.290 nan 0.000 0.784 394 G N -1.555 107.242 108.800 -0.005 0.000 2.337 394 G HA2 0.409 4.370 3.960 0.002 0.000 0.298 394 G HA3 0.409 4.370 3.960 0.002 0.000 0.298 394 G C -2.642 172.101 174.900 -0.261 0.000 1.335 394 G CA 0.269 45.073 45.100 -0.494 0.000 0.875 394 G HN 0.354 nan 8.290 nan 0.000 0.579 395 P HA 0.004 nan 4.420 nan 0.000 0.237 395 P C 1.053 178.413 177.300 0.100 0.000 1.178 395 P CA 0.867 63.934 63.100 -0.055 0.000 0.766 395 P CB 0.129 31.767 31.700 -0.103 0.000 0.876 396 H N 0.823 119.915 119.070 0.036 0.000 2.321 396 H HA -0.055 4.502 4.556 0.001 0.000 0.300 396 H C 1.634 177.066 175.328 0.174 0.000 1.087 396 H CA 1.758 57.890 56.048 0.140 0.000 1.319 396 H CB -0.186 29.723 29.762 0.245 0.000 1.379 396 H HN -0.066 nan 8.280 nan 0.000 0.501 397 I N -1.013 119.707 120.570 0.250 0.000 3.708 397 I HA 0.257 4.428 4.170 0.002 0.000 0.302 397 I C 1.475 177.643 176.117 0.085 0.000 1.255 397 I CA 1.053 62.425 61.300 0.121 0.000 1.362 397 I CB -0.622 37.488 38.000 0.184 0.000 1.100 397 I HN 0.512 nan 8.210 nan 0.000 0.434 398 G N 0.464 109.364 108.800 0.166 0.000 2.512 398 G HA2 -0.206 3.755 3.960 0.002 0.000 0.210 398 G HA3 -0.206 3.755 3.960 0.002 0.000 0.210 398 G C -0.662 174.347 174.900 0.182 0.000 1.295 398 G CA -0.772 44.433 45.100 0.174 0.000 0.934 398 G HN -0.049 nan 8.290 nan 0.000 0.554 399 Y N 2.680 122.923 120.300 -0.095 0.000 2.597 399 Y HA 0.422 4.973 4.550 0.002 0.000 0.336 399 Y C 1.402 176.815 175.900 -0.811 0.000 1.216 399 Y CA 0.482 58.354 58.100 -0.380 0.000 1.463 399 Y CB -0.249 38.093 38.460 -0.197 0.000 1.303 399 Y HN 0.797 nan 8.280 nan 0.000 0.576 403 W N 6.733 127.957 121.300 -0.126 0.000 2.338 403 W HA 0.511 5.172 4.660 0.002 0.000 0.307 403 W C -2.222 174.356 176.519 0.098 0.000 1.167 403 W CA -1.788 55.563 57.345 0.010 0.000 1.208 403 W CB 0.170 29.642 29.460 0.020 0.000 1.228 403 W HN 0.089 nan 8.180 nan 0.000 0.499 411 A N 0.910 123.687 122.820 -0.072 0.000 1.877 411 A HA -0.047 4.274 4.320 0.002 0.000 0.216 411 A C 1.686 179.237 177.584 -0.054 0.000 1.186 411 A CA 1.520 53.491 52.037 -0.109 0.000 0.620 411 A CB -0.752 18.133 19.000 -0.192 0.000 0.822 411 A HN 0.302 nan 8.150 nan 0.000 0.443 412 F N 0.996 120.935 119.950 -0.018 0.000 2.202 412 F HA -0.136 4.392 4.527 0.001 0.000 0.301 412 F C 2.536 178.371 175.800 0.058 0.000 1.082 412 F CA 1.880 59.901 58.000 0.035 0.000 1.313 412 F CB -0.304 38.715 39.000 0.032 0.000 1.024 412 F HN 0.374 nan 8.300 nan 0.000 0.495 413 T N -4.403 110.284 114.554 0.223 0.000 3.134 413 T HA 0.192 4.543 4.350 0.002 0.000 0.260 413 T C 0.649 175.413 174.700 0.106 0.000 1.027 413 T CA -0.051 62.143 62.100 0.158 0.000 0.913 413 T CB -0.185 68.790 68.868 0.177 0.000 1.046 413 T HN 0.028 nan 8.240 nan 0.000 0.553 414 S N 1.000 116.734 115.700 0.056 0.000 2.584 414 S HA 0.270 4.741 4.470 0.002 0.000 0.273 414 S C 0.525 175.136 174.600 0.019 0.000 1.311 414 S CA -0.562 57.644 58.200 0.010 0.000 1.034 414 S CB 0.946 64.123 63.200 -0.038 0.000 0.939 414 S HN 0.520 nan 8.310 nan 0.000 0.513 415 Q N 2.414 122.221 119.800 0.013 0.000 2.175 415 Q HA 0.292 4.632 4.340 0.002 0.000 0.225 415 Q C -0.433 175.565 176.000 -0.004 0.000 0.837 415 Q CA -0.206 55.604 55.803 0.012 0.000 1.032 415 Q CB 0.342 29.094 28.738 0.023 0.000 1.137 415 Q HN 0.568 nan 8.270 nan 0.000 0.483 416 N N 0.524 119.214 118.700 -0.017 0.000 2.430 416 N HA 0.063 4.804 4.740 0.002 0.000 0.290 416 N C -0.596 174.895 175.510 -0.031 0.000 1.063 416 N CA -0.103 52.933 53.050 -0.023 0.000 0.883 416 N CB 1.697 40.167 38.487 -0.029 0.000 1.465 416 N HN -0.121 nan 8.380 nan 0.000 0.493 417 D N 2.753 123.136 120.400 -0.028 0.000 2.117 417 D HA -0.079 4.562 4.640 0.002 0.000 0.197 417 D C 1.751 178.031 176.300 -0.035 0.000 0.987 417 D CA 1.361 55.342 54.000 -0.033 0.000 0.829 417 D CB 0.013 40.796 40.800 -0.028 0.000 0.961 417 D HN 0.699 nan 8.370 nan 0.000 0.460 418 A N 0.752 123.555 122.820 -0.028 0.000 1.902 418 A HA -0.215 4.106 4.320 0.002 0.000 0.217 418 A C 2.114 179.680 177.584 -0.031 0.000 1.181 418 A CA 1.817 53.840 52.037 -0.024 0.000 0.623 418 A CB -0.583 18.407 19.000 -0.016 0.000 0.818 418 A HN 0.305 nan 8.150 nan 0.000 0.443 419 E N -0.051 120.123 120.200 -0.043 0.000 2.051 419 E HA -0.186 4.165 4.350 0.002 0.000 0.192 419 E C 1.881 178.438 176.600 -0.072 0.000 0.991 419 E CA 1.396 57.757 56.400 -0.066 0.000 0.799 419 E CB -0.259 29.388 29.700 -0.089 0.000 0.748 419 E HN 0.653 nan 8.360 nan 0.000 0.449 420 I N 1.076 121.605 120.570 -0.069 0.000 2.163 420 I HA -0.290 3.881 4.170 0.002 0.000 0.243 420 I C 2.798 178.877 176.117 -0.064 0.000 1.085 420 I CA 1.360 62.613 61.300 -0.078 0.000 1.347 420 I CB -0.330 37.621 38.000 -0.081 0.000 1.044 420 I HN 0.135 nan 8.210 nan 0.000 0.408 421 K N 0.593 120.964 120.400 -0.048 0.000 2.032 421 K HA -0.191 4.130 4.320 0.002 0.000 0.209 421 K C 2.088 178.679 176.600 -0.014 0.000 1.048 421 K CA 2.035 58.302 56.287 -0.033 0.000 0.927 421 K CB -0.121 32.363 32.500 -0.026 0.000 0.712 421 K HN 0.235 nan 8.250 nan 0.000 0.441 422 T N 0.623 115.171 114.554 -0.010 0.000 2.720 422 T HA -0.193 4.158 4.350 0.002 0.000 0.268 422 T C 2.028 176.745 174.700 0.028 0.000 1.037 422 T CA 1.491 63.600 62.100 0.014 0.000 1.144 422 T CB -0.429 68.448 68.868 0.016 0.000 0.864 422 T HN 0.373 nan 8.240 nan 0.000 0.444 423 C N 0.978 120.280 119.300 0.004 0.000 2.453 423 C HA 0.018 4.479 4.460 0.002 0.000 0.277 423 C C 2.669 177.685 174.990 0.044 0.000 1.262 423 C CA -0.015 59.017 59.018 0.023 0.000 1.718 423 C CB -1.128 26.593 27.740 -0.032 0.000 2.031 423 C HN 0.487 nan 8.230 nan 0.000 0.480 424 I N 0.915 121.494 120.570 0.014 0.000 2.226 424 I HA -0.080 4.091 4.170 0.002 0.000 0.245 424 I C 1.566 177.725 176.117 0.070 0.000 1.100 424 I CA 1.330 62.656 61.300 0.044 0.000 1.374 424 I CB -1.344 36.648 38.000 -0.012 0.000 1.057 424 I HN 0.447 nan 8.210 nan 0.000 0.413 430 T N -1.547 112.825 114.554 -0.303 0.000 3.200 430 T HA 0.092 4.443 4.350 0.002 0.000 0.284 430 T C 0.716 175.094 174.700 -0.538 0.000 1.009 430 T CA -0.253 61.489 62.100 -0.598 0.000 0.907 430 T CB 0.236 68.381 68.868 -1.205 0.000 1.120 430 T HN -0.092 nan 8.240 nan 0.000 0.534 431 D N 1.487 121.675 120.400 -0.354 0.000 2.339 431 D HA 0.267 4.908 4.640 0.002 0.000 0.217 431 D C 1.317 177.487 176.300 -0.218 0.000 1.050 431 D CA 0.314 54.075 54.000 -0.398 0.000 0.856 431 D CB -0.216 40.341 40.800 -0.405 0.000 0.922 431 D HN 0.564 nan 8.370 nan 0.000 0.518 432 A N -0.222 122.543 122.820 -0.093 0.000 2.826 432 A HA -0.022 4.299 4.320 0.002 0.000 0.274 432 A C 1.730 179.357 177.584 0.070 0.000 1.443 432 A CA 1.420 53.484 52.037 0.045 0.000 0.833 432 A CB -2.260 16.842 19.000 0.171 0.000 1.023 432 A HN 1.434 nan 8.150 nan 0.000 0.600 433 G N -2.812 106.015 108.800 0.044 0.000 2.168 433 G HA2 -0.228 3.733 3.960 0.002 0.000 0.263 433 G HA3 -0.228 3.733 3.960 0.002 0.000 0.263 433 G C 1.632 176.651 174.900 0.198 0.000 0.977 433 G CA 1.890 47.063 45.100 0.122 0.000 0.659 433 G HN 2.409 nan 8.290 nan 0.000 0.533 434 T N -2.679 111.937 114.554 0.103 0.000 3.023 434 T HA 0.365 4.716 4.350 0.002 0.000 0.266 434 T C 2.561 177.226 174.700 -0.059 0.000 1.093 434 T CA 1.677 63.858 62.100 0.135 0.000 1.129 434 T CB -0.037 68.939 68.868 0.180 0.000 0.899 434 T HN 2.202 nan 8.240 nan 0.000 0.491 435 G N 0.601 109.238 108.800 -0.272 0.000 2.159 435 G HA2 -0.171 3.789 3.960 0.002 0.000 0.256 435 G HA3 -0.171 3.789 3.960 0.002 0.000 0.256 435 G C -0.095 174.150 174.900 -1.092 0.000 0.977 435 G CA 0.253 44.772 45.100 -0.969 0.000 0.652 435 G HN 0.559 nan 8.290 nan 0.000 0.531 439 E N 1.002 121.333 120.200 0.219 0.000 2.017 439 E HA -0.084 4.267 4.350 0.002 0.000 0.193 439 E C 0.185 176.398 176.600 -0.645 0.000 0.997 439 E CA 1.545 57.823 56.400 -0.204 0.000 0.804 439 E CB 0.255 29.734 29.700 -0.368 0.000 0.757 439 E HN 0.424 nan 8.360 nan 0.000 0.448 440 S N -1.405 114.091 115.700 -0.339 0.000 2.596 440 S HA 0.544 5.015 4.470 0.002 0.000 0.270 440 S C -0.871 173.804 174.600 0.126 0.000 1.155 440 S CA -0.901 57.134 58.200 -0.274 0.000 0.827 440 S CB 1.412 64.313 63.200 -0.499 0.000 1.130 440 S HN 0.305 nan 8.310 nan 0.000 0.467 441 F N -0.690 119.305 119.950 0.076 0.000 2.613 441 F HA 0.627 5.155 4.527 0.002 0.000 0.310 441 F C -0.570 175.296 175.800 0.111 0.000 1.085 441 F CA -1.029 57.065 58.000 0.158 0.000 0.945 441 F CB 0.853 39.965 39.000 0.188 0.000 1.298 441 F HN 0.874 nan 8.300 nan 0.000 0.455 442 H N 3.392 122.571 119.070 0.182 0.000 2.803 442 H HA 0.157 4.714 4.556 0.002 0.000 0.330 442 H C 0.917 176.315 175.328 0.117 0.000 1.057 442 H CA 0.596 56.667 56.048 0.038 0.000 1.458 442 H CB 1.811 31.604 29.762 0.052 0.000 1.470 442 H HN 0.968 nan 8.280 nan 0.000 0.560 443 K N 3.301 123.567 120.400 -0.224 0.000 2.281 443 K HA -0.137 4.184 4.320 0.002 0.000 0.203 443 K C 0.281 177.018 176.600 0.229 0.000 1.046 443 K CA 1.597 57.878 56.287 -0.009 0.000 0.938 443 K CB 0.284 32.674 32.500 -0.183 0.000 0.737 443 K HN 0.360 nan 8.250 nan 0.000 0.458 444 N N 0.467 119.443 118.700 0.460 0.000 2.205 444 N HA 0.021 4.762 4.740 0.002 0.000 0.201 444 N C -1.033 174.607 175.510 0.216 0.000 1.128 444 N CA 0.237 53.465 53.050 0.297 0.000 0.867 444 N CB 0.839 39.463 38.487 0.227 0.000 0.996 444 N HN 0.245 nan 8.380 nan 0.000 0.503 445 D N -0.632 119.941 120.400 0.288 0.000 2.362 445 D HA 0.174 4.815 4.640 0.002 0.000 0.228 445 D C -2.381 174.087 176.300 0.280 0.000 1.326 445 D CA -1.093 53.017 54.000 0.183 0.000 0.927 445 D CB 1.451 42.275 40.800 0.040 0.000 1.501 445 D HN -0.166 nan 8.370 nan 0.000 0.519 446 P HA -0.044 nan 4.420 nan 0.000 0.228 446 P C 0.877 178.375 177.300 0.330 0.000 1.151 446 P CA 0.772 64.025 63.100 0.255 0.000 0.770 446 P CB 0.310 31.989 31.700 -0.034 0.000 0.786 447 K N -1.227 119.332 120.400 0.266 0.000 2.439 447 K HA -0.035 4.286 4.320 0.002 0.000 0.197 447 K C 0.769 177.514 176.600 0.243 0.000 1.041 447 K CA 0.292 56.763 56.287 0.306 0.000 0.970 447 K CB -0.356 32.242 32.500 0.163 0.000 0.773 447 K HN 0.048 nan 8.250 nan 0.000 0.479 448 N N 1.227 120.045 118.700 0.197 0.000 2.521 448 N HA 0.082 4.823 4.740 0.002 0.000 0.236 448 N C -1.287 174.335 175.510 0.187 0.000 1.067 448 N CA -0.501 52.590 53.050 0.070 0.000 0.939 448 N CB 0.042 38.560 38.487 0.052 0.000 1.201 448 N HN -0.045 nan 8.380 nan 0.000 0.511 449 F N -0.276 119.693 119.950 0.033 0.000 2.643 449 F HA 0.730 5.258 4.527 0.001 0.000 0.314 449 F C -0.405 175.338 175.800 -0.095 0.000 1.096 449 F CA -1.099 56.907 58.000 0.010 0.000 0.953 449 F CB 0.815 39.825 39.000 0.017 0.000 1.345 449 F HN 0.115 nan 8.300 nan 0.000 0.468 450 T N -1.074 113.570 114.554 0.149 0.000 2.885 450 T HA 0.607 4.958 4.350 0.002 0.000 0.285 450 T C -0.655 174.101 174.700 0.093 0.000 1.019 450 T CA -0.992 61.111 62.100 0.007 0.000 1.010 450 T CB 1.462 70.279 68.868 -0.084 0.000 1.022 450 T HN 0.980 nan 8.240 nan 0.000 0.466 451 R N 1.263 121.779 120.500 0.026 0.000 2.555 451 R HA -0.159 4.182 4.340 0.002 0.000 0.307 451 R C 1.243 177.664 176.300 0.201 0.000 1.019 451 R CA 0.540 56.667 56.100 0.045 0.000 0.859 451 R CB -1.836 28.395 30.300 -0.116 0.000 2.370 451 R HN 1.067 nan 8.270 nan 0.000 0.504 452 S N 0.616 116.451 115.700 0.225 0.000 2.419 452 S HA -0.123 4.348 4.470 0.002 0.000 0.233 452 S C 0.550 175.334 174.600 0.307 0.000 1.016 452 S CA 0.879 59.249 58.200 0.283 0.000 0.974 452 S CB 0.138 63.513 63.200 0.293 0.000 0.786 452 S HN 0.656 nan 8.310 nan 0.000 0.492 453 W N 1.445 122.770 121.300 0.041 0.000 2.516 453 W HA 0.631 5.292 4.660 0.002 0.000 0.293 453 W C -1.959 174.624 176.519 0.107 0.000 1.006 453 W CA -2.566 54.760 57.345 -0.032 0.000 1.483 453 W CB 0.675 30.083 29.460 -0.086 0.000 1.316 453 W HN 0.052 nan 8.180 nan 0.000 0.411 454 F N 5.576 125.538 119.950 0.019 0.000 2.691 454 F HA 0.514 5.042 4.527 0.001 0.000 0.371 454 F C 0.849 176.659 175.800 0.016 0.000 1.159 454 F CA -0.884 57.077 58.000 -0.064 0.000 1.174 454 F CB 0.473 39.459 39.000 -0.023 0.000 1.419 454 F HN 0.404 nan 8.300 nan 0.000 0.514 455 A N 4.691 127.658 122.820 0.246 0.000 1.930 455 A HA -0.166 4.155 4.320 0.002 0.000 0.217 455 A C 1.897 179.600 177.584 0.198 0.000 1.175 455 A CA 1.244 53.403 52.037 0.203 0.000 0.627 455 A CB -1.054 18.049 19.000 0.172 0.000 0.815 455 A HN 0.808 nan 8.150 nan 0.000 0.443 456 W N 1.193 122.472 121.300 -0.035 0.000 2.318 456 W HA -0.220 4.441 4.660 0.001 0.000 0.313 456 W C 1.987 178.369 176.519 -0.230 0.000 1.221 456 W CA 2.133 59.392 57.345 -0.145 0.000 1.266 456 W CB -0.484 28.875 29.460 -0.169 0.000 1.150 456 W HN 0.394 nan 8.180 nan 0.000 0.496 457 Q N 0.066 119.563 119.800 -0.506 0.000 2.119 457 Q HA -0.157 4.184 4.340 0.002 0.000 0.201 457 Q C 1.838 177.775 176.000 -0.106 0.000 0.972 457 Q CA 1.595 57.086 55.803 -0.520 0.000 0.847 457 Q CB -1.094 27.217 28.738 -0.711 0.000 0.903 457 Q HN 0.422 nan 8.270 nan 0.000 0.433 458 N N 0.263 118.973 118.700 0.017 0.000 2.120 458 N HA -0.094 4.647 4.740 0.002 0.000 0.188 458 N C 1.804 177.440 175.510 0.209 0.000 1.024 458 N CA 1.544 54.688 53.050 0.156 0.000 0.852 458 N CB -0.499 38.122 38.487 0.224 0.000 1.003 458 N HN 0.219 nan 8.380 nan 0.000 0.424 459 T N 2.221 116.879 114.554 0.175 0.000 2.684 459 T HA -0.052 4.299 4.350 0.002 0.000 0.267 459 T C 2.146 177.002 174.700 0.260 0.000 1.036 459 T CA 0.733 62.938 62.100 0.176 0.000 1.148 459 T CB -0.327 68.616 68.868 0.125 0.000 0.863 459 T HN 0.147 nan 8.240 nan 0.000 0.436 460 L N -0.321 121.040 121.223 0.229 0.000 2.079 460 L HA -0.072 4.269 4.340 0.002 0.000 0.210 460 L C 2.267 179.334 176.870 0.328 0.000 1.081 460 L CA 1.349 56.356 54.840 0.279 0.000 0.752 460 L CB -0.475 41.645 42.059 0.102 0.000 0.896 460 L HN 0.225 nan 8.230 nan 0.000 0.433 461 F N 0.626 120.651 119.950 0.126 0.000 2.113 461 F HA -0.100 4.427 4.527 0.001 0.000 0.297 461 F C 2.266 178.178 175.800 0.185 0.000 1.103 461 F CA 1.521 59.577 58.000 0.094 0.000 1.248 461 F CB -0.653 38.365 39.000 0.030 0.000 0.999 461 F HN -0.022 nan 8.300 nan 0.000 0.475 462 G N -0.378 108.630 108.800 0.347 0.000 2.440 462 G HA2 -0.352 3.609 3.960 0.002 0.000 0.218 462 G HA3 -0.352 3.609 3.960 0.002 0.000 0.218 462 G C 1.570 176.709 174.900 0.399 0.000 1.154 462 G CA 0.937 46.270 45.100 0.387 0.000 0.767 462 G HN 0.504 nan 8.290 nan 0.000 0.552 463 E N -0.290 120.175 120.200 0.442 0.000 2.110 463 E HA -0.131 4.220 4.350 0.002 0.000 0.193 463 E C 2.380 179.171 176.600 0.317 0.000 0.988 463 E CA 0.891 57.565 56.400 0.457 0.000 0.804 463 E CB -0.199 29.846 29.700 0.575 0.000 0.745 463 E HN 0.317 nan 8.360 nan 0.000 0.458 464 L N 1.006 122.291 121.223 0.102 0.000 2.017 464 L HA -0.168 4.173 4.340 0.002 0.000 0.208 464 L C 2.155 178.833 176.870 -0.320 0.000 1.073 464 L CA 1.470 56.064 54.840 -0.409 0.000 0.745 464 L CB -0.477 41.129 42.059 -0.755 0.000 0.894 464 L HN 0.233 nan 8.230 nan 0.000 0.432 465 I N -0.730 119.642 120.570 -0.329 0.000 2.226 465 I HA -0.229 3.942 4.170 0.002 0.000 0.245 465 I C 2.479 178.438 176.117 -0.263 0.000 1.100 465 I CA 1.125 62.221 61.300 -0.340 0.000 1.374 465 I CB -1.384 36.394 38.000 -0.370 0.000 1.057 465 I HN 0.328 nan 8.210 nan 0.000 0.413 466 L N 1.259 122.399 121.223 -0.138 0.000 2.046 466 L HA -0.196 4.145 4.340 0.002 0.000 0.208 466 L C 2.557 179.394 176.870 -0.054 0.000 1.077 466 L CA 1.898 56.660 54.840 -0.130 0.000 0.747 466 L CB -0.848 41.178 42.059 -0.055 0.000 0.896 466 L HN 0.179 nan 8.230 nan 0.000 0.432 467 K N -0.579 119.830 120.400 0.016 0.000 2.032 467 K HA -0.193 4.128 4.320 0.002 0.000 0.209 467 K C 2.110 178.701 176.600 -0.015 0.000 1.048 467 K CA 1.979 58.301 56.287 0.058 0.000 0.927 467 K CB -0.292 32.306 32.500 0.164 0.000 0.712 467 K HN 0.420 nan 8.250 nan 0.000 0.441 468 L N 0.726 121.897 121.223 -0.087 0.000 2.046 468 L HA -0.181 4.160 4.340 0.002 0.000 0.208 468 L C 2.474 179.282 176.870 -0.103 0.000 1.077 468 L CA 0.885 55.661 54.840 -0.106 0.000 0.747 468 L CB -0.385 41.578 42.059 -0.161 0.000 0.896 468 L HN 0.053 nan 8.230 nan 0.000 0.432 469 V N -0.037 119.795 119.914 -0.136 0.000 2.295 469 V HA -0.252 3.869 4.120 0.002 0.000 0.246 469 V C 2.138 178.190 176.094 -0.070 0.000 1.049 469 V CA 1.776 63.997 62.300 -0.132 0.000 1.024 469 V CB -0.658 31.043 31.823 -0.202 0.000 0.648 469 V HN 0.480 nan 8.190 nan 0.000 0.447 470 N N 0.110 118.783 118.700 -0.045 0.000 2.381 470 N HA -0.124 4.617 4.740 0.002 0.000 0.182 470 N C 1.668 177.175 175.510 -0.004 0.000 1.025 470 N CA 0.919 53.965 53.050 -0.007 0.000 0.888 470 N CB -0.179 38.316 38.487 0.014 0.000 0.965 470 N HN 0.601 nan 8.380 nan 0.000 0.438 471 E N -0.397 119.796 120.200 -0.011 0.000 2.502 471 E HA 0.119 4.470 4.350 0.002 0.000 0.194 471 E C 0.480 177.069 176.600 -0.017 0.000 1.062 471 E CA 0.062 56.458 56.400 -0.007 0.000 0.867 471 E CB 0.087 29.785 29.700 -0.004 0.000 0.888 471 E HN 0.348 nan 8.360 nan 0.000 0.510 472 G N 2.235 111.018 108.800 -0.028 0.000 2.137 472 G HA2 -0.295 3.666 3.960 0.002 0.000 0.237 472 G HA3 -0.295 3.666 3.960 0.002 0.000 0.237 472 G C 0.443 175.318 174.900 -0.041 0.000 1.002 472 G CA 0.110 45.192 45.100 -0.031 0.000 0.702 472 G HN 0.211 nan 8.290 nan 0.000 0.515 473 K N -0.082 120.285 120.400 -0.055 0.000 2.576 473 K HA 0.439 4.760 4.320 0.002 0.000 0.209 473 K C 1.833 178.384 176.600 -0.081 0.000 1.049 473 K CA 0.101 56.350 56.287 -0.063 0.000 1.140 473 K CB 1.045 33.506 32.500 -0.064 0.000 0.871 473 K HN 0.208 nan 8.250 nan 0.000 0.479 474 V N 1.371 121.233 119.914 -0.087 0.000 2.490 474 V HA -0.244 3.877 4.120 0.002 0.000 0.250 474 V C 1.337 177.381 176.094 -0.084 0.000 1.061 474 V CA 1.977 64.214 62.300 -0.104 0.000 1.064 474 V CB -0.073 31.679 31.823 -0.118 0.000 0.670 474 V HN 0.374 nan 8.190 nan 0.000 0.461 475 D N -0.248 120.114 120.400 -0.065 0.000 2.117 475 D HA -0.175 4.466 4.640 0.002 0.000 0.197 475 D C 2.027 178.297 176.300 -0.051 0.000 0.987 475 D CA 1.623 55.591 54.000 -0.052 0.000 0.829 475 D CB -0.245 40.531 40.800 -0.040 0.000 0.961 475 D HN 0.495 nan 8.370 nan 0.000 0.460 476 L N 0.395 121.585 121.223 -0.054 0.000 1.989 476 L HA -0.189 4.152 4.340 0.002 0.000 0.211 476 L C 2.318 179.154 176.870 -0.057 0.000 1.071 476 L CA 1.175 55.984 54.840 -0.052 0.000 0.749 476 L CB -0.191 41.834 42.059 -0.056 0.000 0.890 476 L HN 0.024 nan 8.230 nan 0.000 0.431 477 L N -0.091 121.088 121.223 -0.074 0.000 2.093 477 L HA -0.194 4.147 4.340 0.002 0.000 0.208 477 L C 2.082 178.913 176.870 -0.065 0.000 1.085 477 L CA 0.955 55.747 54.840 -0.080 0.000 0.755 477 L CB -0.696 41.294 42.059 -0.115 0.000 0.904 477 L HN 0.367 nan 8.230 nan 0.000 0.435 478 N N -0.407 118.254 118.700 -0.066 0.000 2.512 478 N HA -0.108 4.632 4.740 0.002 0.000 0.183 478 N C 1.917 177.404 175.510 -0.039 0.000 1.073 478 N CA 1.194 54.211 53.050 -0.054 0.000 0.911 478 N CB -0.127 38.326 38.487 -0.057 0.000 0.964 478 N HN 0.320 nan 8.380 nan 0.000 0.447 479 S N -0.308 115.370 115.700 -0.036 0.000 2.561 479 S HA 0.107 4.578 4.470 0.002 0.000 0.225 479 S C 0.704 175.292 174.600 -0.020 0.000 0.977 479 S CA -0.218 57.967 58.200 -0.026 0.000 0.926 479 S CB -0.359 62.826 63.200 -0.025 0.000 0.769 479 S HN 0.138 nan 8.310 nan 0.000 0.533 480 I N 3.000 123.557 120.570 -0.021 0.000 2.379 480 I HA 0.190 4.361 4.170 0.002 0.000 0.290 480 I C 0.579 176.690 176.117 -0.009 0.000 1.063 480 I CA -0.449 60.843 61.300 -0.012 0.000 1.351 480 I CB 0.625 38.619 38.000 -0.011 0.000 1.410 480 I HN 0.220 nan 8.210 nan 0.000 0.505 481 Q N 0.000 119.798 119.800 -0.003 0.000 2.315 481 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 481 Q CA 0.000 55.803 55.803 -0.001 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