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_B 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 0.000 175.816 175.900 -0.140 0.000 1.272 39 Y CA 0.000 57.852 58.100 -0.413 0.000 1.940 39 Y CB 0.000 38.096 38.460 -0.607 0.000 1.050 40 Q N 1.200 121.036 119.800 0.060 0.000 2.337 40 Q HA 0.146 4.489 4.340 0.004 0.000 0.270 40 Q C 0.559 176.801 176.000 0.403 0.000 1.002 40 Q CA 0.115 56.026 55.803 0.181 0.000 0.888 40 Q CB 1.325 30.126 28.738 0.106 0.000 1.222 40 Q HN 0.526 nan 8.270 nan 0.000 0.400 41 T N 1.604 116.361 114.554 0.338 0.000 2.932 41 T HA 0.002 4.354 4.350 0.004 0.000 0.312 41 T C 0.847 175.674 174.700 0.212 0.000 1.071 41 T CA -0.255 62.020 62.100 0.292 0.000 1.128 41 T CB 0.290 69.248 68.868 0.149 0.000 0.984 41 T HN 0.474 nan 8.240 nan 0.000 0.549 42 N N 2.928 121.668 118.700 0.066 0.000 2.336 42 N HA 0.117 4.859 4.740 0.004 0.000 0.189 42 N C 0.480 176.074 175.510 0.141 0.000 1.113 42 N CA 0.055 53.153 53.050 0.080 0.000 0.858 42 N CB 0.088 38.539 38.487 -0.060 0.000 0.970 42 N HN 0.536 nan 8.380 nan 0.000 0.471 43 R N 1.239 121.784 120.500 0.076 0.000 2.784 43 R HA 0.118 4.460 4.340 0.004 0.000 0.266 43 R C -2.063 174.280 176.300 0.072 0.000 1.044 43 R CA -0.927 55.230 56.100 0.095 0.000 1.151 43 R CB -0.317 30.021 30.300 0.063 0.000 1.037 43 R HN 0.035 nan 8.270 nan 0.000 0.478 44 P HA -0.041 nan 4.420 nan 0.000 0.270 44 P C -0.759 176.556 177.300 0.026 0.000 1.223 44 P CA -0.210 62.899 63.100 0.015 0.000 0.785 44 P CB 0.360 32.055 31.700 -0.009 0.000 0.923 45 E N -0.137 120.076 120.200 0.021 0.000 2.436 45 E HA -0.007 4.346 4.350 0.004 0.000 0.262 45 E C 0.309 176.919 176.600 0.018 0.000 1.063 45 E CA -0.208 56.206 56.400 0.023 0.000 0.944 45 E CB -0.216 29.495 29.700 0.019 0.000 0.950 45 E HN 0.285 nan 8.360 nan 0.000 0.444 46 T N 1.851 116.415 114.554 0.018 0.000 2.685 46 T HA -0.254 4.098 4.350 0.004 0.000 0.268 46 T C 1.880 176.583 174.700 0.005 0.000 1.034 46 T CA 2.094 64.200 62.100 0.011 0.000 1.149 46 T CB -0.460 68.414 68.868 0.009 0.000 0.860 46 T HN 0.705 nan 8.240 nan 0.000 0.449 47 S N 0.984 116.688 115.700 0.007 0.000 2.474 47 S HA -0.003 4.469 4.470 0.004 0.000 0.235 47 S C 1.638 176.243 174.600 0.008 0.000 0.997 47 S CA 0.681 58.884 58.200 0.005 0.000 0.949 47 S CB -0.266 62.938 63.200 0.007 0.000 0.766 47 S HN 0.503 nan 8.310 nan 0.000 0.517 48 K N 0.553 120.958 120.400 0.008 0.000 2.374 48 K HA 0.210 4.533 4.320 0.004 0.000 0.196 48 K C 0.138 176.746 176.600 0.014 0.000 1.023 48 K CA -0.154 56.139 56.287 0.009 0.000 1.103 48 K CB 0.272 32.772 32.500 -0.001 0.000 0.848 48 K HN 0.344 nan 8.250 nan 0.000 0.528 49 R N 1.363 121.873 120.500 0.016 0.000 2.389 49 R HA 0.157 4.499 4.340 0.004 0.000 0.295 49 R C 1.210 177.532 176.300 0.037 0.000 1.075 49 R CA -0.177 55.940 56.100 0.028 0.000 1.005 49 R CB 0.668 30.980 30.300 0.020 0.000 0.987 49 R HN 0.062 nan 8.270 nan 0.000 0.452 50 L N 2.231 123.492 121.223 0.064 0.000 2.109 50 L HA 0.054 4.396 4.340 0.004 0.000 0.207 50 L C 0.493 177.458 176.870 0.157 0.000 1.086 50 L CA 1.076 55.954 54.840 0.064 0.000 0.760 50 L CB 0.054 42.116 42.059 0.005 0.000 0.910 50 L HN 0.473 nan 8.230 nan 0.000 0.437 51 F N -0.437 119.515 119.950 0.003 0.000 2.574 51 F HA 0.532 5.061 4.527 0.004 0.000 0.313 51 F C -1.007 174.779 175.800 -0.023 0.000 1.130 51 F CA -0.869 57.137 58.000 0.010 0.000 0.936 51 F CB 1.575 40.582 39.000 0.011 0.000 1.219 51 F HN -0.488 nan 8.300 nan 0.000 0.445 52 V N 4.349 123.858 119.914 -0.674 0.000 2.448 52 V HA 0.550 4.672 4.120 0.004 0.000 0.295 52 V C -0.636 175.114 176.094 -0.573 0.000 1.025 52 V CA -0.704 61.349 62.300 -0.411 0.000 0.859 52 V CB 1.683 33.352 31.823 -0.257 0.000 0.988 52 V HN 0.766 nan 8.190 nan 0.000 0.431 53 S N 3.390 118.948 115.700 -0.236 0.000 2.498 53 S HA 0.250 4.722 4.470 0.004 0.000 0.317 53 S C 0.693 175.254 174.600 -0.065 0.000 1.090 53 S CA -0.440 57.690 58.200 -0.117 0.000 1.089 53 S CB 1.693 64.894 63.200 0.001 0.000 0.997 53 S HN 0.773 nan 8.310 nan 0.000 0.470 54 Q N 4.421 124.189 119.800 -0.053 0.000 2.112 54 Q HA -0.152 4.191 4.340 0.004 0.000 0.206 54 Q C 1.886 177.898 176.000 0.019 0.000 0.987 54 Q CA 2.280 58.073 55.803 -0.016 0.000 0.858 54 Q CB -0.620 28.110 28.738 -0.014 0.000 0.905 54 Q HN 0.932 nan 8.270 nan 0.000 0.420 55 A N -0.186 122.651 122.820 0.028 0.000 1.930 55 A HA -0.072 4.250 4.320 0.004 0.000 0.217 55 A C 2.356 180.006 177.584 0.111 0.000 1.175 55 A CA 1.343 53.415 52.037 0.058 0.000 0.627 55 A CB -0.527 18.506 19.000 0.055 0.000 0.815 55 A HN 0.256 nan 8.150 nan 0.000 0.443 56 V N 0.424 120.397 119.914 0.099 0.000 2.343 56 V HA -0.199 3.923 4.120 0.004 0.000 0.247 56 V C 2.529 178.744 176.094 0.202 0.000 1.051 56 V CA 2.073 64.481 62.300 0.181 0.000 1.036 56 V CB -0.664 31.142 31.823 -0.028 0.000 0.654 56 V HN 0.512 nan 8.190 nan 0.000 0.451 57 E N -0.113 120.152 120.200 0.110 0.000 2.110 57 E HA -0.268 4.085 4.350 0.004 0.000 0.193 57 E C 2.152 178.828 176.600 0.127 0.000 0.988 57 E CA 1.368 57.834 56.400 0.110 0.000 0.804 57 E CB -0.311 29.424 29.700 0.058 0.000 0.745 57 E HN 0.722 nan 8.360 nan 0.000 0.458 58 Q N 0.535 120.399 119.800 0.107 0.000 2.124 58 Q HA -0.233 4.110 4.340 0.004 0.000 0.202 58 Q C 2.212 178.298 176.000 0.143 0.000 0.977 58 Q CA 1.709 57.571 55.803 0.099 0.000 0.850 58 Q CB 0.058 28.831 28.738 0.057 0.000 0.901 58 Q HN 0.075 nan 8.270 nan 0.000 0.429 59 Q N 0.543 120.450 119.800 0.179 0.000 2.084 59 Q HA -0.127 4.216 4.340 0.004 0.000 0.202 59 Q C 1.769 177.923 176.000 0.257 0.000 0.978 59 Q CA 1.728 57.658 55.803 0.212 0.000 0.844 59 Q CB -0.199 28.692 28.738 0.254 0.000 0.898 59 Q HN 0.549 nan 8.270 nan 0.000 0.426 60 I N 0.060 120.817 120.570 0.311 0.000 2.226 60 I HA -0.250 3.922 4.170 0.004 0.000 0.245 60 I C 2.203 178.470 176.117 0.250 0.000 1.100 60 I CA 1.010 62.536 61.300 0.378 0.000 1.374 60 I CB -0.485 37.707 38.000 0.321 0.000 1.057 60 I HN 0.306 nan 8.210 nan 0.000 0.413 61 A N -0.087 122.846 122.820 0.188 0.000 1.930 61 A HA -0.279 4.044 4.320 0.004 0.000 0.217 61 A C 2.169 179.827 177.584 0.124 0.000 1.175 61 A CA 1.862 53.981 52.037 0.137 0.000 0.627 61 A CB -0.859 18.210 19.000 0.115 0.000 0.815 61 A HN 0.498 nan 8.150 nan 0.000 0.443 62 H N 0.102 119.194 119.070 0.038 0.000 2.321 62 H HA -0.074 4.484 4.556 0.004 0.000 0.300 62 H C 1.757 177.055 175.328 -0.050 0.000 1.087 62 H CA 1.983 58.029 56.048 -0.004 0.000 1.319 62 H CB -0.100 29.658 29.762 -0.006 0.000 1.379 62 H HN 0.310 nan 8.280 nan 0.000 0.501 63 I N 0.842 121.320 120.570 -0.154 0.000 2.226 63 I HA -0.210 3.963 4.170 0.004 0.000 0.245 63 I C 2.202 178.159 176.117 -0.267 0.000 1.100 63 I CA 1.285 62.369 61.300 -0.359 0.000 1.374 63 I CB -0.954 36.660 38.000 -0.644 0.000 1.057 63 I HN 0.302 nan 8.210 nan 0.000 0.413 64 K N 0.246 120.590 120.400 -0.093 0.000 2.103 64 K HA -0.226 4.097 4.320 0.004 0.000 0.207 64 K C 2.130 178.693 176.600 -0.061 0.000 1.048 64 K CA 1.156 57.425 56.287 -0.030 0.000 0.930 64 K CB -0.180 32.358 32.500 0.064 0.000 0.716 64 K HN 0.310 nan 8.250 nan 0.000 0.444 65 Q N 1.182 120.935 119.800 -0.079 0.000 2.119 65 Q HA -0.114 4.228 4.340 0.004 0.000 0.201 65 Q C 1.943 177.868 176.000 -0.125 0.000 0.972 65 Q CA 1.281 57.038 55.803 -0.077 0.000 0.847 65 Q CB 0.058 28.766 28.738 -0.050 0.000 0.903 65 Q HN 0.371 nan 8.270 nan 0.000 0.433 66 L N 0.385 121.478 121.223 -0.215 0.000 2.131 66 L HA 0.031 4.374 4.340 0.004 0.000 0.206 66 L C 1.007 177.779 176.870 -0.164 0.000 1.087 66 L CA 0.185 54.895 54.840 -0.217 0.000 0.767 66 L CB -0.050 41.815 42.059 -0.323 0.000 0.917 66 L HN 0.099 nan 8.230 nan 0.000 0.441 67 L N 0.027 121.151 121.223 -0.166 0.000 2.349 67 L HA 0.081 4.423 4.340 0.004 0.000 0.275 67 L C 1.394 178.215 176.870 -0.083 0.000 1.115 67 L CA -0.139 54.622 54.840 -0.132 0.000 0.820 67 L CB 1.267 43.238 42.059 -0.146 0.000 1.135 67 L HN 0.152 nan 8.230 nan 0.000 0.445 68 T N -2.343 112.171 114.554 -0.067 0.000 3.022 68 T HA 0.003 4.355 4.350 0.004 0.000 0.250 68 T C 0.806 175.487 174.700 -0.032 0.000 1.060 68 T CA -0.260 61.814 62.100 -0.043 0.000 1.013 68 T CB -0.049 68.797 68.868 -0.038 0.000 0.982 68 T HN 0.459 nan 8.240 nan 0.000 0.508 69 N N 1.547 120.222 118.700 -0.040 0.000 2.402 69 N HA 0.367 5.110 4.740 0.004 0.000 0.252 69 N C 1.300 176.778 175.510 -0.053 0.000 1.118 69 N CA 0.320 53.349 53.050 -0.035 0.000 0.945 69 N CB 1.397 39.865 38.487 -0.032 0.000 1.147 69 N HN 0.315 nan 8.380 nan 0.000 0.495 70 A N 4.915 127.700 122.820 -0.059 0.000 1.902 70 A HA -0.170 4.153 4.320 0.004 0.000 0.217 70 A C 2.183 179.538 177.584 -0.381 0.000 1.181 70 A CA 1.183 53.151 52.037 -0.115 0.000 0.623 70 A CB -0.294 18.717 19.000 0.018 0.000 0.818 70 A HN 0.809 nan 8.150 nan 0.000 0.443 71 R N -0.895 119.320 120.500 -0.475 0.000 2.075 71 R HA -0.093 4.250 4.340 0.004 0.000 0.232 71 R C 2.035 178.290 176.300 -0.075 0.000 1.126 71 R CA 1.536 57.304 56.100 -0.554 0.000 0.963 71 R CB -0.383 29.754 30.300 -0.271 0.000 0.858 71 R HN 0.416 nan 8.270 nan 0.000 0.435 72 L N 0.878 122.089 121.223 -0.021 0.000 2.017 72 L HA -0.052 4.290 4.340 0.004 0.000 0.208 72 L C 2.278 179.222 176.870 0.123 0.000 1.073 72 L CA 2.175 57.064 54.840 0.082 0.000 0.745 72 L CB -0.783 41.303 42.059 0.045 0.000 0.894 72 L HN 0.258 nan 8.230 nan 0.000 0.432 73 A N -1.096 121.759 122.820 0.060 0.000 1.908 73 A HA -0.216 4.107 4.320 0.004 0.000 0.218 73 A C 1.288 178.991 177.584 0.199 0.000 1.181 73 A CA 1.158 53.258 52.037 0.105 0.000 0.627 73 A CB -1.279 17.747 19.000 0.043 0.000 0.818 73 A HN 0.628 nan 8.150 nan 0.000 0.445 77 E N 0.873 121.105 120.200 0.055 0.000 2.110 77 E HA -0.173 4.179 4.350 0.004 0.000 0.193 77 E C 1.179 177.707 176.600 -0.120 0.000 0.988 77 E CA 1.794 58.183 56.400 -0.018 0.000 0.804 77 E CB -0.111 29.644 29.700 0.091 0.000 0.745 77 E HN 0.431 nan 8.360 nan 0.000 0.458 78 N N 0.049 118.579 118.700 -0.284 0.000 2.120 78 N HA -0.129 4.613 4.740 0.004 0.000 0.188 78 N C 1.721 177.189 175.510 -0.071 0.000 1.024 78 N CA 1.385 54.216 53.050 -0.364 0.000 0.852 78 N CB -0.454 37.413 38.487 -1.034 0.000 1.003 78 N HN 0.275 nan 8.380 nan 0.000 0.424 79 C N -0.556 118.702 119.300 -0.070 0.000 2.541 79 C HA 0.183 4.646 4.460 0.004 0.000 0.284 79 C C 2.435 177.510 174.990 0.142 0.000 1.341 79 C CA -0.723 58.363 59.018 0.115 0.000 1.732 79 C CB -1.248 26.585 27.740 0.155 0.000 2.126 79 C HN 0.323 nan 8.230 nan 0.000 0.505 80 F N 3.710 123.548 119.950 -0.188 0.000 2.091 80 F HA -0.092 4.438 4.527 0.004 0.000 0.299 80 F C -0.601 175.270 175.800 0.119 0.000 1.103 80 F CA 1.846 59.748 58.000 -0.163 0.000 1.228 80 F CB -1.223 37.366 39.000 -0.685 0.000 0.984 80 F HN 0.193 nan 8.300 nan 0.000 0.477 81 P HA -0.024 nan 4.420 nan 0.000 0.262 81 P C 0.921 178.270 177.300 0.081 0.000 1.304 81 P CA 0.429 63.499 63.100 -0.050 0.000 0.859 81 P CB -0.545 31.148 31.700 -0.012 0.000 1.310 82 N N 0.750 119.539 118.700 0.147 0.000 2.094 82 N HA -0.130 4.612 4.740 0.004 0.000 0.191 82 N C 1.249 176.903 175.510 0.239 0.000 1.023 82 N CA 1.725 54.902 53.050 0.212 0.000 0.857 82 N CB -0.179 38.472 38.487 0.273 0.000 1.013 82 N HN -0.009 nan 8.380 nan 0.000 0.426 83 T N 1.867 116.565 114.554 0.241 0.000 2.684 83 T HA -0.104 4.248 4.350 0.004 0.000 0.267 83 T C 2.001 176.831 174.700 0.216 0.000 1.036 83 T CA 1.098 63.347 62.100 0.247 0.000 1.148 83 T CB -0.145 68.874 68.868 0.252 0.000 0.863 83 T HN 0.216 nan 8.240 nan 0.000 0.436 84 L N 0.592 121.915 121.223 0.166 0.000 2.072 84 L HA -0.060 4.282 4.340 0.004 0.000 0.205 84 L C 2.495 179.462 176.870 0.162 0.000 1.079 84 L CA 1.079 55.999 54.840 0.134 0.000 0.752 84 L CB -0.629 41.455 42.059 0.041 0.000 0.906 84 L HN 0.141 nan 8.230 nan 0.000 0.436 85 D N -0.230 120.249 120.400 0.131 0.000 2.149 85 D HA -0.152 4.490 4.640 0.004 0.000 0.198 85 D C 2.014 178.391 176.300 0.128 0.000 0.990 85 D CA 2.116 56.182 54.000 0.109 0.000 0.839 85 D CB 0.017 40.873 40.800 0.094 0.000 0.948 85 D HN 0.432 nan 8.370 nan 0.000 0.460 86 T N -4.619 110.059 114.554 0.208 0.000 2.986 86 T HA 0.086 4.438 4.350 0.004 0.000 0.264 86 T C 1.370 176.355 174.700 0.475 0.000 0.964 86 T CA 0.686 62.963 62.100 0.295 0.000 0.895 86 T CB 0.320 69.376 68.868 0.314 0.000 1.163 86 T HN 0.102 nan 8.240 nan 0.000 0.517 87 T N -0.898 113.886 114.554 0.383 0.000 3.041 87 T HA 0.420 4.773 4.350 0.004 0.000 0.276 87 T C 0.080 175.013 174.700 0.389 0.000 0.948 87 T CA -0.122 62.237 62.100 0.431 0.000 0.885 87 T CB 0.201 69.268 68.868 0.332 0.000 1.175 87 T HN 0.133 nan 8.240 nan 0.000 0.529 88 V N 3.232 123.278 119.914 0.219 0.000 2.407 88 V HA 0.396 4.518 4.120 0.004 0.000 0.278 88 V C -0.495 175.658 176.094 0.099 0.000 1.037 88 V CA -0.667 61.726 62.300 0.156 0.000 0.900 88 V CB 0.757 32.595 31.823 0.025 0.000 0.983 88 V HN 0.522 nan 8.190 nan 0.000 0.459 89 H N 5.387 124.609 119.070 0.254 0.000 2.786 89 H HA 0.277 4.836 4.556 0.004 0.000 0.284 89 H C -1.063 174.430 175.328 0.275 0.000 1.104 89 H CA -0.358 55.859 56.048 0.282 0.000 1.339 89 H CB 1.298 31.248 29.762 0.313 0.000 1.427 89 H HN 0.554 nan 8.280 nan 0.000 0.497 90 F N 4.364 124.413 119.950 0.164 0.000 2.420 90 F HA 0.113 4.643 4.527 0.004 0.000 0.342 90 F C 0.949 176.829 175.800 0.134 0.000 1.113 90 F CA -1.515 56.546 58.000 0.101 0.000 1.059 90 F CB 1.046 40.079 39.000 0.054 0.000 1.128 90 F HN 0.389 nan 8.300 nan 0.000 0.475 91 D N 2.640 122.832 120.400 -0.346 0.000 2.340 91 D HA 0.140 4.783 4.640 0.004 0.000 0.220 91 D C 1.552 177.467 176.300 -0.640 0.000 1.039 91 D CA 0.710 54.496 54.000 -0.357 0.000 0.866 91 D CB -0.153 40.558 40.800 -0.148 0.000 0.913 91 D HN 0.925 nan 8.370 nan 0.000 0.523 92 G N 0.099 107.967 108.800 -1.554 0.000 2.199 92 G HA2 -0.344 3.618 3.960 0.004 0.000 0.254 92 G HA3 -0.344 3.618 3.960 0.004 0.000 0.254 92 G C 0.837 175.438 174.900 -0.499 0.000 0.982 92 G CA 0.713 45.204 45.100 -1.015 0.000 0.632 92 G HN 0.524 nan 8.290 nan 0.000 0.529 93 K N -1.314 118.840 120.400 -0.410 0.000 4.450 93 K HA 0.349 4.671 4.320 0.004 0.000 0.247 93 K C 0.345 177.015 176.600 0.117 0.000 1.242 93 K CA 0.032 56.287 56.287 -0.054 0.000 1.820 93 K CB 0.306 32.771 32.500 -0.058 0.000 2.701 93 K HN -0.044 nan 8.250 nan 0.000 0.569 94 D N 0.598 121.044 120.400 0.077 0.000 2.479 94 D HA 0.124 4.766 4.640 0.004 0.000 0.218 94 D C -1.173 175.182 176.300 0.093 0.000 1.177 94 D CA 0.317 54.375 54.000 0.095 0.000 0.830 94 D CB 0.733 41.558 40.800 0.042 0.000 1.014 94 D HN 0.174 nan 8.370 nan 0.000 0.503 95 D N -0.235 120.244 120.400 0.132 0.000 2.757 95 D HA 0.326 4.968 4.640 0.004 0.000 0.249 95 D C -1.190 175.247 176.300 0.229 0.000 1.168 95 D CA -0.265 53.805 54.000 0.117 0.000 0.870 95 D CB 1.538 42.378 40.800 0.067 0.000 1.411 95 D HN -0.334 nan 8.370 nan 0.000 0.525 96 T N 3.320 117.969 114.554 0.158 0.000 2.840 96 T HA 0.360 4.712 4.350 0.004 0.000 0.287 96 T C -1.076 173.684 174.700 0.100 0.000 0.991 96 T CA -0.472 61.728 62.100 0.167 0.000 0.964 96 T CB 0.394 69.272 68.868 0.018 0.000 0.954 96 T HN 0.243 nan 8.240 nan 0.000 0.438 97 F N 3.666 123.626 119.950 0.016 0.000 2.420 97 F HA 0.660 5.189 4.527 0.005 0.000 0.342 97 F C -0.694 175.063 175.800 -0.072 0.000 1.113 97 F CA -0.780 57.163 58.000 -0.095 0.000 1.059 97 F CB 1.022 39.916 39.000 -0.177 0.000 1.128 97 F HN 0.268 nan 8.300 nan 0.000 0.475 98 V N 7.090 126.585 119.914 -0.698 0.000 2.376 98 V HA 0.259 4.381 4.120 0.004 0.000 0.287 98 V C -0.746 175.078 176.094 -0.451 0.000 1.015 98 V CA -0.906 61.193 62.300 -0.334 0.000 0.834 98 V CB 0.678 32.369 31.823 -0.220 0.000 1.001 98 V HN 0.587 nan 8.190 nan 0.000 0.428 99 Y N 2.201 122.483 120.300 -0.029 0.000 2.314 99 Y HA 0.214 4.766 4.550 0.004 0.000 0.334 99 Y C 2.087 177.938 175.900 -0.081 0.000 1.266 99 Y CA 0.527 58.608 58.100 -0.032 0.000 1.391 99 Y CB 1.137 39.636 38.460 0.065 0.000 1.306 99 Y HN 0.760 nan 8.280 nan 0.000 0.558 100 T N -1.792 112.789 114.554 0.044 0.000 3.023 100 T HA 0.358 4.710 4.350 0.004 0.000 0.266 100 T C 1.062 175.599 174.700 -0.272 0.000 1.093 100 T CA 0.781 62.830 62.100 -0.085 0.000 1.129 100 T CB -0.467 68.282 68.868 -0.198 0.000 0.899 100 T HN 1.112 nan 8.240 nan 0.000 0.491 101 G N 2.239 110.682 108.800 -0.595 0.000 2.436 101 G HA2 -0.173 3.790 3.960 0.004 0.000 0.205 101 G HA3 -0.173 3.790 3.960 0.004 0.000 0.205 101 G C -0.071 173.934 174.900 -1.492 0.000 1.188 101 G CA 0.374 44.449 45.100 -1.707 0.000 1.267 101 G HN 0.523 nan 8.290 nan 0.000 0.536 102 D N 0.987 120.863 120.400 -0.874 0.000 2.349 102 D HA 0.233 4.875 4.640 0.004 0.000 0.224 102 D C 0.941 177.135 176.300 -0.176 0.000 1.029 102 D CA 0.319 54.147 54.000 -0.287 0.000 0.879 102 D CB -0.063 40.755 40.800 0.030 0.000 0.906 102 D HN 0.584 nan 8.370 nan 0.000 0.528 103 I N 0.783 121.213 120.570 -0.233 0.000 2.355 103 I HA 0.136 4.309 4.170 0.004 0.000 0.288 103 I C -0.453 175.673 176.117 0.015 0.000 0.999 103 I CA -1.044 60.206 61.300 -0.083 0.000 1.163 103 I CB 1.128 39.043 38.000 -0.141 0.000 1.316 103 I HN -0.110 nan 8.210 nan 0.000 0.454 104 H N 6.504 125.557 119.070 -0.029 0.000 2.799 104 H HA 0.642 5.201 4.556 0.004 0.000 0.225 104 H C -0.384 175.099 175.328 0.257 0.000 1.904 104 H CA -0.068 56.009 56.048 0.049 0.000 1.344 104 H CB -0.022 29.700 29.762 -0.066 0.000 1.744 104 H HN 0.730 nan 8.280 nan 0.000 0.542 108 L N 1.712 123.020 121.223 0.142 0.000 2.042 108 L HA -0.233 4.110 4.340 0.004 0.000 0.210 108 L C 2.556 179.413 176.870 -0.020 0.000 1.076 108 L CA 1.865 56.736 54.840 0.052 0.000 0.749 108 L CB -0.456 41.667 42.059 0.106 0.000 0.893 108 L HN 0.446 nan 8.230 nan 0.000 0.432 109 R N 0.613 121.091 120.500 -0.037 0.000 2.082 109 R HA -0.188 4.154 4.340 0.004 0.000 0.228 109 R C 1.891 177.679 176.300 -0.853 0.000 1.140 109 R CA 2.315 58.115 56.100 -0.500 0.000 0.920 109 R CB -0.320 29.774 30.300 -0.343 0.000 0.828 109 R HN 0.211 nan 8.270 nan 0.000 0.430 110 D N 0.393 120.431 120.400 -0.603 0.000 2.116 110 D HA -0.201 4.442 4.640 0.004 0.000 0.193 110 D C 2.066 178.124 176.300 -0.403 0.000 0.998 110 D CA 2.174 55.794 54.000 -0.635 0.000 0.836 110 D CB -0.301 40.368 40.800 -0.219 0.000 0.951 110 D HN 0.437 nan 8.370 nan 0.000 0.449 111 S N -0.286 115.275 115.700 -0.232 0.000 2.382 111 S HA -0.095 4.378 4.470 0.004 0.000 0.228 111 S C 2.255 176.767 174.600 -0.148 0.000 1.027 111 S CA 1.247 59.343 58.200 -0.174 0.000 0.991 111 S CB -1.010 62.076 63.200 -0.189 0.000 0.823 111 S HN 0.309 nan 8.310 nan 0.000 0.469 112 G N 0.821 109.517 108.800 -0.173 0.000 2.443 112 G HA2 0.233 4.196 3.960 0.004 0.000 0.219 112 G HA3 0.233 4.196 3.960 0.004 0.000 0.219 112 G C 1.478 176.389 174.900 0.019 0.000 1.131 112 G CA 0.628 45.716 45.100 -0.020 0.000 0.775 112 G HN 0.783 nan 8.290 nan 0.000 0.547 113 A N -0.085 122.591 122.820 -0.240 0.000 1.997 113 A HA 0.192 4.515 4.320 0.004 0.000 0.212 113 A C 2.176 179.789 177.584 0.048 0.000 1.178 113 A CA 1.045 53.020 52.037 -0.104 0.000 0.698 113 A CB -0.138 18.605 19.000 -0.428 0.000 0.842 113 A HN 0.342 nan 8.150 nan 0.000 0.458 114 Q N -0.146 119.628 119.800 -0.044 0.000 2.226 114 Q HA -0.121 4.221 4.340 0.004 0.000 0.204 114 Q C 1.673 177.631 176.000 -0.070 0.000 0.975 114 Q CA 1.887 57.699 55.803 0.014 0.000 0.866 114 Q CB -0.183 28.566 28.738 0.017 0.000 0.915 114 Q HN 0.718 nan 8.270 nan 0.000 0.440 115 V N -3.785 116.106 119.914 -0.038 0.000 3.578 115 V HA 0.058 4.180 4.120 0.004 0.000 0.290 115 V C 1.444 177.505 176.094 -0.056 0.000 1.376 115 V CA -0.392 61.852 62.300 -0.093 0.000 1.083 115 V CB -0.691 31.178 31.823 0.078 0.000 0.911 115 V HN 0.446 nan 8.190 nan 0.000 0.433 116 W N 3.381 124.618 121.300 -0.105 0.000 2.317 116 W HA -0.068 4.595 4.660 0.003 0.000 0.318 116 W C -0.916 175.652 176.519 0.083 0.000 1.227 116 W CA 2.705 60.084 57.345 0.056 0.000 1.269 116 W CB -1.310 28.215 29.460 0.108 0.000 1.155 116 W HN 0.372 nan 8.180 nan 0.000 0.484 117 P HA -0.144 nan 4.420 nan 0.000 0.237 117 P C 0.706 178.078 177.300 0.120 0.000 1.178 117 P CA 1.302 64.427 63.100 0.040 0.000 0.766 117 P CB -0.549 31.328 31.700 0.295 0.000 0.876 118 Y N -0.668 119.678 120.300 0.077 0.000 2.475 118 Y HA -0.026 4.527 4.550 0.005 0.000 0.289 118 Y C 2.554 178.451 175.900 -0.004 0.000 1.121 118 Y CA -0.410 57.715 58.100 0.043 0.000 1.257 118 Y CB -1.622 36.821 38.460 -0.028 0.000 1.026 118 Y HN -0.234 nan 8.280 nan 0.000 0.555 119 V N 1.356 121.297 119.914 0.045 0.000 2.332 119 V HA -0.347 3.776 4.120 0.004 0.000 0.248 119 V C 2.415 178.413 176.094 -0.160 0.000 1.055 119 V CA 2.314 64.549 62.300 -0.110 0.000 1.038 119 V CB -0.918 30.698 31.823 -0.345 0.000 0.651 119 V HN 0.529 nan 8.190 nan 0.000 0.450 120 Q N 0.145 119.888 119.800 -0.095 0.000 2.368 120 Q HA -0.154 4.189 4.340 0.004 0.000 0.210 120 Q C 1.794 177.786 176.000 -0.014 0.000 0.982 120 Q CA 1.671 57.439 55.803 -0.059 0.000 0.884 120 Q CB -0.376 28.375 28.738 0.023 0.000 0.933 120 Q HN 0.597 nan 8.270 nan 0.000 0.460 121 L N 0.069 121.317 121.223 0.041 0.000 2.592 121 L HA 0.259 4.601 4.340 0.004 0.000 0.227 121 L C 2.191 179.067 176.870 0.010 0.000 1.127 121 L CA 0.186 55.058 54.840 0.053 0.000 0.884 121 L CB -0.096 42.041 42.059 0.130 0.000 1.065 121 L HN 0.227 nan 8.230 nan 0.000 0.457 122 A N 0.330 123.131 122.820 -0.032 0.000 2.066 122 A HA -0.122 4.200 4.320 0.004 0.000 0.218 122 A C 1.872 179.417 177.584 -0.065 0.000 1.157 122 A CA 1.114 53.124 52.037 -0.044 0.000 0.670 122 A CB -0.287 18.665 19.000 -0.080 0.000 0.804 122 A HN 0.380 nan 8.150 nan 0.000 0.453 123 N N -0.299 118.349 118.700 -0.085 0.000 2.459 123 N HA -0.057 4.685 4.740 0.004 0.000 0.181 123 N C 0.949 176.431 175.510 -0.046 0.000 1.046 123 N CA 0.820 53.821 53.050 -0.081 0.000 0.904 123 N CB 0.054 38.484 38.487 -0.096 0.000 0.964 123 N HN 0.354 nan 8.380 nan 0.000 0.444 124 K N -0.111 120.272 120.400 -0.029 0.000 2.373 124 K HA 0.112 4.435 4.320 0.004 0.000 0.202 124 K C -0.337 176.262 176.600 -0.003 0.000 1.025 124 K CA -0.150 56.128 56.287 -0.015 0.000 1.115 124 K CB 0.676 33.169 32.500 -0.012 0.000 0.858 124 K HN 0.149 nan 8.250 nan 0.000 0.525 125 D N -0.559 119.842 120.400 0.002 0.000 2.323 125 D HA 0.378 5.021 4.640 0.004 0.000 0.242 125 D C 0.661 176.976 176.300 0.025 0.000 1.347 125 D CA 0.018 54.028 54.000 0.016 0.000 0.988 125 D CB 1.268 42.084 40.800 0.026 0.000 1.314 125 D HN 0.017 nan 8.370 nan 0.000 0.564 126 A N 3.514 126.350 122.820 0.027 0.000 1.908 126 A HA -0.164 4.158 4.320 0.004 0.000 0.218 126 A C 1.785 179.408 177.584 0.065 0.000 1.181 126 A CA 1.185 53.245 52.037 0.040 0.000 0.627 126 A CB -0.093 18.931 19.000 0.041 0.000 0.818 126 A HN 0.513 nan 8.150 nan 0.000 0.445 127 E N -0.528 119.723 120.200 0.085 0.000 2.072 127 E HA -0.153 4.199 4.350 0.004 0.000 0.191 127 E C 1.995 178.690 176.600 0.158 0.000 0.985 127 E CA 1.101 57.591 56.400 0.150 0.000 0.801 127 E CB -0.565 29.225 29.700 0.149 0.000 0.750 127 E HN 0.526 nan 8.360 nan 0.000 0.452 128 L N 1.823 123.137 121.223 0.151 0.000 2.012 128 L HA -0.183 4.160 4.340 0.004 0.000 0.210 128 L C 2.348 179.199 176.870 -0.032 0.000 1.073 128 L CA 1.930 56.829 54.840 0.097 0.000 0.748 128 L CB -0.396 41.711 42.059 0.080 0.000 0.891 128 L HN -0.021 nan 8.230 nan 0.000 0.431 129 K N -0.133 120.276 120.400 0.015 0.000 2.032 129 K HA -0.216 4.106 4.320 0.004 0.000 0.209 129 K C 1.264 177.877 176.600 0.022 0.000 1.048 129 K CA 1.272 57.595 56.287 0.061 0.000 0.927 129 K CB -0.092 32.440 32.500 0.054 0.000 0.712 129 K HN 0.258 nan 8.250 nan 0.000 0.441 133 A N 0.783 123.295 122.820 -0.513 0.000 1.972 133 A HA -0.027 4.295 4.320 0.004 0.000 0.219 133 A C 2.113 179.468 177.584 -0.382 0.000 1.169 133 A CA 2.195 53.860 52.037 -0.619 0.000 0.635 133 A CB -0.992 17.780 19.000 -0.379 0.000 0.810 133 A HN 0.470 nan 8.150 nan 0.000 0.446 134 G N -0.651 108.003 108.800 -0.243 0.000 2.422 134 G HA2 -0.069 3.894 3.960 0.004 0.000 0.218 134 G HA3 -0.069 3.894 3.960 0.004 0.000 0.218 134 G C 1.470 176.269 174.900 -0.170 0.000 1.140 134 G CA 1.141 46.176 45.100 -0.108 0.000 0.775 134 G HN 0.314 nan 8.290 nan 0.000 0.545 135 V N 1.113 120.880 119.914 -0.245 0.000 2.295 135 V HA -0.160 3.962 4.120 0.004 0.000 0.246 135 V C 2.776 178.673 176.094 -0.328 0.000 1.049 135 V CA 1.600 63.752 62.300 -0.246 0.000 1.024 135 V CB -0.399 31.288 31.823 -0.226 0.000 0.648 135 V HN 0.386 nan 8.190 nan 0.000 0.447 136 I N -0.129 120.174 120.570 -0.445 0.000 2.179 136 I HA -0.288 3.884 4.170 0.004 0.000 0.242 136 I C 2.573 178.197 176.117 -0.821 0.000 1.088 136 I CA 1.976 62.864 61.300 -0.686 0.000 1.357 136 I CB -0.411 37.131 38.000 -0.764 0.000 1.051 136 I HN 0.253 nan 8.210 nan 0.000 0.409 137 K N 0.874 120.971 120.400 -0.504 0.000 2.057 137 K HA -0.254 4.068 4.320 0.004 0.000 0.207 137 K C 2.357 178.846 176.600 -0.184 0.000 1.049 137 K CA 1.438 57.556 56.287 -0.282 0.000 0.931 137 K CB -0.025 32.395 32.500 -0.134 0.000 0.714 137 K HN -0.020 nan 8.250 nan 0.000 0.440 138 R N 1.244 121.635 120.500 -0.182 0.000 2.081 138 R HA -0.114 4.228 4.340 0.004 0.000 0.235 138 R C 2.027 178.211 176.300 -0.192 0.000 1.131 138 R CA 1.890 57.913 56.100 -0.128 0.000 0.960 138 R CB -0.424 29.824 30.300 -0.087 0.000 0.856 138 R HN 0.354 nan 8.270 nan 0.000 0.436 139 Q N -0.952 118.685 119.800 -0.272 0.000 2.084 139 Q HA -0.136 4.207 4.340 0.004 0.000 0.202 139 Q C 1.831 177.793 176.000 -0.064 0.000 0.978 139 Q CA 1.660 57.318 55.803 -0.241 0.000 0.844 139 Q CB -0.207 28.386 28.738 -0.242 0.000 0.898 139 Q HN 0.300 nan 8.270 nan 0.000 0.426 140 F N 1.189 121.097 119.950 -0.070 0.000 2.186 140 F HA -0.130 4.399 4.527 0.003 0.000 0.299 140 F C 2.229 177.988 175.800 -0.069 0.000 1.090 140 F CA 0.955 58.942 58.000 -0.022 0.000 1.307 140 F CB -0.794 38.245 39.000 0.066 0.000 1.019 140 F HN 0.041 nan 8.300 nan 0.000 0.489 141 K N 0.119 120.573 120.400 0.091 0.000 2.032 141 K HA -0.205 4.118 4.320 0.004 0.000 0.209 141 K C 2.226 178.775 176.600 -0.085 0.000 1.048 141 K CA 2.006 58.298 56.287 0.008 0.000 0.927 141 K CB -0.458 32.038 32.500 -0.007 0.000 0.712 141 K HN 0.279 nan 8.250 nan 0.000 0.441 142 C N 0.745 119.882 119.300 -0.272 0.000 2.432 142 C HA -0.091 4.372 4.460 0.004 0.000 0.277 142 C C 2.571 177.346 174.990 -0.358 0.000 1.249 142 C CA 0.640 59.233 59.018 -0.709 0.000 1.725 142 C CB -0.799 26.029 27.740 -1.519 0.000 2.028 142 C HN 0.513 nan 8.230 nan 0.000 0.477 143 I N 1.565 122.028 120.570 -0.178 0.000 2.194 143 I HA -0.238 3.934 4.170 0.004 0.000 0.246 143 I C 2.154 178.275 176.117 0.005 0.000 1.093 143 I CA 1.511 62.801 61.300 -0.015 0.000 1.355 143 I CB -0.618 37.391 38.000 0.015 0.000 1.046 143 I HN 0.435 nan 8.210 nan 0.000 0.413 144 N N 0.850 119.549 118.700 -0.002 0.000 2.309 144 N HA -0.075 4.667 4.740 0.004 0.000 0.182 144 N C 1.875 177.410 175.510 0.041 0.000 1.018 144 N CA 1.172 54.224 53.050 0.003 0.000 0.876 144 N CB -0.166 38.323 38.487 0.002 0.000 0.972 144 N HN 0.389 nan 8.380 nan 0.000 0.434 145 I N -0.229 120.391 120.570 0.083 0.000 2.202 145 I HA -0.155 4.017 4.170 0.004 0.000 0.242 145 I C 0.100 176.326 176.117 0.181 0.000 1.091 145 I CA 1.071 62.461 61.300 0.151 0.000 1.368 145 I CB 0.091 38.237 38.000 0.243 0.000 1.058 145 I HN -0.009 nan 8.210 nan 0.000 0.410 146 D N -0.798 119.750 120.400 0.245 0.000 2.419 146 D HA 0.112 4.754 4.640 0.004 0.000 0.219 146 D C -2.223 174.204 176.300 0.210 0.000 1.349 146 D CA -1.311 52.817 54.000 0.214 0.000 0.964 146 D CB 1.549 42.478 40.800 0.215 0.000 1.463 146 D HN -0.140 nan 8.370 nan 0.000 0.573 147 P HA -0.029 nan 4.420 nan 0.000 0.237 147 P C 0.820 178.051 177.300 -0.115 0.000 1.178 147 P CA 0.396 63.456 63.100 -0.066 0.000 0.766 147 P CB 0.177 31.718 31.700 -0.265 0.000 0.876 148 Y N 0.354 120.679 120.300 0.041 0.000 2.511 148 Y HA 0.308 4.860 4.550 0.004 0.000 0.279 148 Y C 1.597 177.607 175.900 0.184 0.000 1.157 148 Y CA -0.205 57.922 58.100 0.045 0.000 1.300 148 Y CB -0.387 38.053 38.460 -0.032 0.000 1.052 148 Y HN -0.091 nan 8.280 nan 0.000 0.529 149 A N 0.988 123.963 122.820 0.259 0.000 2.309 149 A HA 0.251 4.573 4.320 0.004 0.000 0.298 149 A C 1.043 178.618 177.584 -0.015 0.000 1.165 149 A CA -0.362 51.684 52.037 0.014 0.000 0.821 149 A CB 0.307 19.126 19.000 -0.302 0.000 1.102 149 A HN 0.439 nan 8.150 nan 0.000 0.500 150 N N 1.526 120.099 118.700 -0.212 0.000 2.395 150 N HA 0.171 4.913 4.740 0.004 0.000 0.175 150 N C 0.234 175.415 175.510 -0.548 0.000 1.029 150 N CA 1.072 53.954 53.050 -0.281 0.000 0.897 150 N CB 0.084 38.354 38.487 -0.361 0.000 0.991 150 N HN 0.735 nan 8.380 nan 0.000 0.441 151 A N -0.200 122.140 122.820 -0.799 0.000 2.422 151 A HA 0.686 5.008 4.320 0.004 0.000 0.302 151 A C -1.712 175.506 177.584 -0.609 0.000 1.041 151 A CA -0.661 50.895 52.037 -0.802 0.000 0.708 151 A CB 1.012 19.142 19.000 -1.451 0.000 1.257 151 A HN 0.080 nan 8.150 nan 0.000 0.414 152 F N 1.446 121.356 119.950 -0.067 0.000 2.563 152 F HA 0.483 5.012 4.527 0.003 0.000 0.316 152 F C 0.505 176.437 175.800 0.220 0.000 1.076 152 F CA -0.718 57.332 58.000 0.082 0.000 0.921 152 F CB 2.094 41.142 39.000 0.080 0.000 1.209 152 F HN 0.546 nan 8.300 nan 0.000 0.462 156 S N 1.096 116.790 115.700 -0.010 0.000 2.751 156 S HA 0.244 4.716 4.470 0.004 0.000 0.247 156 S C 0.169 174.779 174.600 0.017 0.000 1.103 156 S CA -0.204 58.005 58.200 0.014 0.000 1.090 156 S CB 0.794 64.002 63.200 0.013 0.000 0.928 156 S HN 0.290 nan 8.310 nan 0.000 0.502 157 E N 1.769 121.982 120.200 0.022 0.000 2.338 157 E HA 0.184 4.536 4.350 0.004 0.000 0.197 157 E C 1.630 178.252 176.600 0.037 0.000 1.007 157 E CA 0.661 57.081 56.400 0.032 0.000 0.849 157 E CB -0.146 29.584 29.700 0.052 0.000 0.774 157 E HN 0.611 nan 8.360 nan 0.000 0.506 158 G N -0.166 108.659 108.800 0.041 0.000 2.547 158 G HA2 -0.028 3.935 3.960 0.004 0.000 0.271 158 G HA3 -0.028 3.935 3.960 0.004 0.000 0.271 158 G C 0.525 175.448 174.900 0.038 0.000 1.209 158 G CA -0.129 44.989 45.100 0.030 0.000 0.959 158 G HN 1.034 nan 8.290 nan 0.000 0.563 159 G N -2.210 106.585 108.800 -0.009 0.000 2.357 159 G HA2 0.560 4.522 3.960 0.004 0.000 0.289 159 G HA3 0.560 4.522 3.960 0.004 0.000 0.289 159 G C 0.627 175.418 174.900 -0.182 0.000 1.302 159 G CA 0.670 45.736 45.100 -0.056 0.000 0.936 159 G HN 1.722 nan 8.290 nan 0.000 0.513 160 E N -0.967 119.000 120.200 -0.388 0.000 2.160 160 E HA -0.092 4.261 4.350 0.004 0.000 0.195 160 E C 0.615 176.901 176.600 -0.523 0.000 0.991 160 E CA 0.937 56.962 56.400 -0.624 0.000 0.810 160 E CB 0.022 29.080 29.700 -1.070 0.000 0.742 160 E HN 0.525 nan 8.360 nan 0.000 0.466 164 D N 2.556 122.945 120.400 -0.018 0.000 2.478 164 D HA 0.196 4.839 4.640 0.004 0.000 0.234 164 D C 0.234 176.366 176.300 -0.280 0.000 1.154 164 D CA 0.385 54.271 54.000 -0.190 0.000 0.874 164 D CB 0.412 41.066 40.800 -0.243 0.000 1.198 164 D HN 0.408 nan 8.370 nan 0.000 0.455 165 L N 2.163 123.137 121.223 -0.414 0.000 2.391 165 L HA 0.193 4.535 4.340 0.004 0.000 0.249 165 L C 0.810 177.406 176.870 -0.457 0.000 1.308 165 L CA 0.062 54.684 54.840 -0.363 0.000 1.209 165 L CB -0.411 41.458 42.059 -0.316 0.000 1.401 165 L HN 0.234 nan 8.230 nan 0.000 0.416 166 T N -1.496 112.854 114.554 -0.340 0.000 2.718 166 T HA 0.178 4.531 4.350 0.004 0.000 0.306 166 T C -1.190 173.426 174.700 -0.141 0.000 1.485 166 T CA -0.581 61.358 62.100 -0.269 0.000 0.997 166 T CB 2.182 70.927 68.868 -0.205 0.000 1.504 166 T HN 0.339 nan 8.240 nan 0.000 0.497 170 P HA -0.078 nan 4.420 nan 0.000 0.230 170 P C 0.200 177.526 177.300 0.044 0.000 1.158 170 P CA 1.099 64.216 63.100 0.028 0.000 0.769 170 P CB 0.342 32.055 31.700 0.022 0.000 0.807 171 E N -0.580 119.655 120.200 0.058 0.000 2.482 171 E HA 0.054 4.406 4.350 0.004 0.000 0.196 171 E C 0.578 177.241 176.600 0.105 0.000 1.047 171 E CA 0.329 56.788 56.400 0.098 0.000 0.869 171 E CB -0.390 29.388 29.700 0.130 0.000 0.836 171 E HN 0.324 nan 8.360 nan 0.000 0.520 172 L N 0.150 121.381 121.223 0.014 0.000 2.309 172 L HA 0.300 4.642 4.340 0.004 0.000 0.282 172 L C 1.026 177.877 176.870 -0.031 0.000 1.036 172 L CA -0.507 54.255 54.840 -0.130 0.000 0.806 172 L CB 1.210 43.160 42.059 -0.183 0.000 1.220 172 L HN 0.022 nan 8.230 nan 0.000 0.429 173 H N 1.673 120.659 119.070 -0.140 0.000 2.415 173 H HA 0.181 4.739 4.556 0.004 0.000 0.297 173 H C 0.057 175.418 175.328 0.055 0.000 1.048 173 H CA 0.995 57.035 56.048 -0.013 0.000 1.365 173 H CB 0.688 30.448 29.762 -0.005 0.000 1.421 173 H HN 0.673 nan 8.280 nan 0.000 0.533 174 E N -0.737 119.323 120.200 -0.235 0.000 2.390 174 E HA 0.248 4.600 4.350 0.004 0.000 0.280 174 E C -1.119 175.316 176.600 -0.274 0.000 0.992 174 E CA -0.838 55.412 56.400 -0.250 0.000 0.790 174 E CB 1.368 30.864 29.700 -0.341 0.000 1.248 174 E HN 0.192 nan 8.360 nan 0.000 0.447 175 R N 3.204 123.629 120.500 -0.125 0.000 2.886 175 R HA 0.249 4.591 4.340 0.004 0.000 0.306 175 R C -0.975 175.310 176.300 -0.025 0.000 1.300 175 R CA -0.247 55.847 56.100 -0.010 0.000 1.441 175 R CB 0.273 30.664 30.300 0.152 0.000 1.328 175 R HN 0.272 nan 8.270 nan 0.000 0.629 176 K N 1.477 121.660 120.400 -0.361 0.000 2.262 176 K HA 0.054 4.376 4.320 0.004 0.000 0.282 176 K C -0.575 175.959 176.600 -0.111 0.000 1.066 176 K CA -0.424 55.466 56.287 -0.661 0.000 0.901 176 K CB 1.099 32.850 32.500 -1.248 0.000 1.089 176 K HN 0.294 nan 8.250 nan 0.000 0.476 177 W N 5.609 126.837 121.300 -0.121 0.000 2.529 177 W HA 0.063 4.726 4.660 0.005 0.000 0.319 177 W C -1.093 175.455 176.519 0.049 0.000 1.362 177 W CA -0.154 57.086 57.345 -0.175 0.000 1.348 177 W CB 0.423 29.451 29.460 -0.721 0.000 1.403 177 W HN 0.590 nan 8.180 nan 0.000 0.519 178 E N 6.092 125.974 120.200 -0.530 0.000 2.244 178 E HA 0.129 4.481 4.350 0.004 0.000 0.260 178 E C 0.920 177.000 176.600 -0.868 0.000 0.884 178 E CA -0.575 55.463 56.400 -0.602 0.000 0.777 178 E CB 2.234 31.845 29.700 -0.148 0.000 1.197 178 E HN 0.491 nan 8.360 nan 0.000 0.416 179 I N 2.541 122.508 120.570 -1.005 0.000 2.185 179 I HA -0.352 3.820 4.170 0.004 0.000 0.246 179 I C 2.151 178.184 176.117 -0.140 0.000 1.088 179 I CA 1.704 62.669 61.300 -0.558 0.000 1.347 179 I CB -0.215 37.578 38.000 -0.346 0.000 1.041 179 I HN 0.689 nan 8.210 nan 0.000 0.415 180 D N 0.181 120.536 120.400 -0.075 0.000 2.263 180 D HA -0.152 4.491 4.640 0.004 0.000 0.208 180 D C 1.891 178.298 176.300 0.178 0.000 0.971 180 D CA 1.254 55.309 54.000 0.092 0.000 0.867 180 D CB -0.212 40.780 40.800 0.321 0.000 0.929 180 D HN 0.271 nan 8.370 nan 0.000 0.492 181 S N 0.651 116.434 115.700 0.137 0.000 2.387 181 S HA -0.112 4.361 4.470 0.004 0.000 0.230 181 S C 2.131 176.829 174.600 0.165 0.000 1.035 181 S CA 0.820 59.126 58.200 0.177 0.000 1.014 181 S CB -0.208 63.084 63.200 0.154 0.000 0.836 181 S HN 0.373 nan 8.310 nan 0.000 0.466 182 L N -0.035 121.272 121.223 0.139 0.000 2.375 182 L HA 0.029 4.372 4.340 0.004 0.000 0.215 182 L C 2.169 179.049 176.870 0.017 0.000 1.108 182 L CA 0.303 55.197 54.840 0.091 0.000 0.830 182 L CB -0.457 41.634 42.059 0.054 0.000 0.959 182 L HN 0.416 nan 8.230 nan 0.000 0.457 183 C N -1.248 117.976 119.300 -0.126 0.000 2.500 183 C HA -0.101 4.362 4.460 0.004 0.000 0.279 183 C C 2.614 177.371 174.990 -0.389 0.000 1.288 183 C CA -0.046 58.663 59.018 -0.516 0.000 1.710 183 C CB -0.660 26.179 27.740 -1.501 0.000 2.052 183 C HN 0.409 nan 8.230 nan 0.000 0.488 184 Y N 1.699 121.913 120.300 -0.144 0.000 2.151 184 Y HA -0.133 4.419 4.550 0.004 0.000 0.284 184 Y C -0.129 175.819 175.900 0.080 0.000 1.166 184 Y CA 2.125 60.267 58.100 0.070 0.000 1.163 184 Y CB -1.924 36.580 38.460 0.073 0.000 0.974 184 Y HN 0.339 nan 8.280 nan 0.000 0.511 185 P HA -0.129 nan 4.420 nan 0.000 0.217 185 P C 1.539 179.022 177.300 0.305 0.000 1.151 185 P CA 1.593 64.823 63.100 0.216 0.000 0.828 185 P CB -0.030 31.803 31.700 0.222 0.000 0.788 186 I N -0.697 120.052 120.570 0.298 0.000 2.226 186 I HA -0.247 3.925 4.170 0.004 0.000 0.245 186 I C 2.714 179.027 176.117 0.327 0.000 1.100 186 I CA 1.341 62.846 61.300 0.341 0.000 1.374 186 I CB -0.430 37.709 38.000 0.231 0.000 1.057 186 I HN -0.125 nan 8.210 nan 0.000 0.413 187 R N 1.101 121.746 120.500 0.241 0.000 2.083 187 R HA -0.246 4.096 4.340 0.004 0.000 0.237 187 R C 2.401 179.039 176.300 0.563 0.000 1.137 187 R CA 1.867 58.159 56.100 0.321 0.000 0.951 187 R CB -0.401 30.009 30.300 0.183 0.000 0.851 187 R HN 0.230 nan 8.270 nan 0.000 0.434 188 L N 0.774 122.297 121.223 0.501 0.000 2.017 188 L HA -0.073 4.269 4.340 0.004 0.000 0.208 188 L C 2.353 179.493 176.870 0.451 0.000 1.073 188 L CA 2.270 57.444 54.840 0.557 0.000 0.745 188 L CB -0.853 41.411 42.059 0.340 0.000 0.894 188 L HN 0.301 nan 8.230 nan 0.000 0.432 189 A N -1.396 121.631 122.820 0.346 0.000 1.883 189 A HA -0.311 4.012 4.320 0.004 0.000 0.217 189 A C 2.342 180.253 177.584 0.545 0.000 1.186 189 A CA 1.981 54.200 52.037 0.304 0.000 0.624 189 A CB -1.328 17.871 19.000 0.331 0.000 0.822 189 A HN 0.650 nan 8.150 nan 0.000 0.444 190 Y N -0.332 120.257 120.300 0.481 0.000 2.145 190 Y HA -0.286 4.266 4.550 0.004 0.000 0.286 190 Y C 2.480 178.697 175.900 0.528 0.000 1.145 190 Y CA 2.546 60.978 58.100 0.554 0.000 1.148 190 Y CB -0.471 38.242 38.460 0.423 0.000 0.981 190 Y HN 0.590 nan 8.280 nan 0.000 0.507 191 H N -1.041 118.321 119.070 0.486 0.000 2.389 191 H HA -0.218 4.341 4.556 0.005 0.000 0.299 191 H C 2.035 177.412 175.328 0.082 0.000 1.081 191 H CA 2.078 58.255 56.048 0.216 0.000 1.345 191 H CB -0.970 28.884 29.762 0.153 0.000 1.393 191 H HN 0.545 nan 8.280 nan 0.000 0.520 192 Y N -0.661 119.631 120.300 -0.014 0.000 2.128 192 Y HA -0.258 4.294 4.550 0.004 0.000 0.284 192 Y C 2.269 178.148 175.900 -0.034 0.000 1.154 192 Y CA 2.079 60.106 58.100 -0.122 0.000 1.149 192 Y CB -0.730 37.689 38.460 -0.069 0.000 0.976 192 Y HN 0.388 nan 8.280 nan 0.000 0.505 193 W N 1.933 123.234 121.300 0.001 0.000 2.355 193 W HA -0.160 4.502 4.660 0.003 0.000 0.309 193 W C 1.938 178.340 176.519 -0.194 0.000 1.206 193 W CA 2.072 59.386 57.345 -0.052 0.000 1.284 193 W CB -0.413 29.165 29.460 0.197 0.000 1.145 193 W HN -0.134 nan 8.180 nan 0.000 0.502 194 K N -0.308 119.854 120.400 -0.396 0.000 2.148 194 K HA -0.052 4.271 4.320 0.004 0.000 0.204 194 K C 1.961 178.316 176.600 -0.408 0.000 1.050 194 K CA 1.851 57.782 56.287 -0.593 0.000 0.942 194 K CB -1.031 31.172 32.500 -0.495 0.000 0.724 194 K HN 0.194 nan 8.250 nan 0.000 0.446 195 T N 0.497 114.826 114.554 -0.375 0.000 2.809 195 T HA -0.076 4.276 4.350 0.004 0.000 0.260 195 T C 1.929 176.421 174.700 -0.347 0.000 1.039 195 T CA 1.929 63.813 62.100 -0.359 0.000 1.141 195 T CB -0.095 68.490 68.868 -0.472 0.000 0.869 195 T HN 0.479 nan 8.240 nan 0.000 0.437 196 T N -1.523 112.769 114.554 -0.436 0.000 3.037 196 T HA 0.383 4.736 4.350 0.004 0.000 0.252 196 T C 1.893 176.427 174.700 -0.276 0.000 1.073 196 T CA 0.913 62.772 62.100 -0.402 0.000 1.091 196 T CB -0.077 68.401 68.868 -0.649 0.000 0.935 196 T HN 0.494 nan 8.240 nan 0.000 0.488 197 G N 1.728 110.369 108.800 -0.264 0.000 2.168 197 G HA2 -0.256 3.707 3.960 0.004 0.000 0.263 197 G HA3 -0.256 3.707 3.960 0.004 0.000 0.263 197 G C -0.154 174.776 174.900 0.051 0.000 0.977 197 G CA 0.242 45.258 45.100 -0.140 0.000 0.659 197 G HN 0.773 nan 8.290 nan 0.000 0.533 198 D N 0.473 120.889 120.400 0.026 0.000 2.393 198 D HA 0.631 5.274 4.640 0.004 0.000 0.232 198 D C 1.138 177.594 176.300 0.260 0.000 1.192 198 D CA 0.379 54.449 54.000 0.116 0.000 0.882 198 D CB 0.438 41.274 40.800 0.060 0.000 1.038 198 D HN 0.422 nan 8.370 nan 0.000 0.499 199 A N 2.833 125.808 122.820 0.258 0.000 2.307 199 A HA 0.039 4.362 4.320 0.004 0.000 0.218 199 A C 1.927 179.536 177.584 0.042 0.000 1.228 199 A CA 0.449 52.602 52.037 0.193 0.000 0.857 199 A CB -0.323 18.833 19.000 0.259 0.000 0.897 199 A HN 0.529 nan 8.150 nan 0.000 0.495 200 S N 0.803 116.520 115.700 0.027 0.000 2.474 200 S HA -0.158 4.314 4.470 0.004 0.000 0.235 200 S C 1.741 176.295 174.600 -0.078 0.000 0.997 200 S CA 1.090 59.293 58.200 0.006 0.000 0.949 200 S CB -0.983 62.236 63.200 0.031 0.000 0.766 200 S HN 0.826 nan 8.310 nan 0.000 0.517 201 I N -2.793 117.622 120.570 -0.258 0.000 2.756 201 I HA 0.180 4.353 4.170 0.004 0.000 0.262 201 I C 0.093 176.008 176.117 -0.337 0.000 1.225 201 I CA 0.583 61.654 61.300 -0.382 0.000 1.472 201 I CB -0.622 36.983 38.000 -0.658 0.000 1.094 201 I HN 0.050 nan 8.210 nan 0.000 0.454 202 F N 3.371 123.254 119.950 -0.112 0.000 2.640 202 F HA 0.329 4.858 4.527 0.004 0.000 0.331 202 F C 1.281 177.133 175.800 0.086 0.000 1.200 202 F CA -1.075 56.778 58.000 -0.245 0.000 1.278 202 F CB -0.773 37.870 39.000 -0.594 0.000 1.571 202 F HN 0.097 nan 8.300 nan 0.000 0.576 203 S N -1.556 114.313 115.700 0.282 0.000 2.652 203 S HA 0.162 4.634 4.470 0.004 0.000 0.267 203 S C 1.119 175.846 174.600 0.211 0.000 1.201 203 S CA -0.658 57.666 58.200 0.206 0.000 0.996 203 S CB 0.824 64.118 63.200 0.157 0.000 1.054 203 S HN 0.286 nan 8.310 nan 0.000 0.561 204 D N 0.681 121.151 120.400 0.116 0.000 2.218 204 D HA -0.041 4.601 4.640 0.004 0.000 0.204 204 D C 1.750 178.071 176.300 0.034 0.000 0.976 204 D CA 1.203 55.236 54.000 0.057 0.000 0.853 204 D CB -0.379 40.440 40.800 0.031 0.000 0.939 204 D HN 0.615 nan 8.370 nan 0.000 0.481 205 E N 0.110 120.359 120.200 0.081 0.000 2.106 205 E HA -0.110 4.242 4.350 0.004 0.000 0.192 205 E C 1.816 178.430 176.600 0.024 0.000 0.984 205 E CA 0.397 56.839 56.400 0.070 0.000 0.806 205 E CB -0.448 29.329 29.700 0.128 0.000 0.750 205 E HN 0.487 nan 8.360 nan 0.000 0.458 206 W N 1.281 122.484 121.300 -0.161 0.000 2.338 206 W HA -0.207 4.454 4.660 0.003 0.000 0.304 206 W C 1.303 177.617 176.519 -0.342 0.000 1.212 206 W CA 1.086 58.130 57.345 -0.501 0.000 1.264 206 W CB -0.373 28.894 29.460 -0.322 0.000 1.142 206 W HN 0.081 nan 8.180 nan 0.000 0.512 207 L N 1.366 122.340 121.223 -0.414 0.000 2.046 207 L HA -0.253 4.090 4.340 0.004 0.000 0.208 207 L C 2.859 179.456 176.870 -0.455 0.000 1.077 207 L CA 2.330 56.842 54.840 -0.547 0.000 0.747 207 L CB -1.350 40.566 42.059 -0.239 0.000 0.896 207 L HN 0.077 nan 8.230 nan 0.000 0.432 208 T N -3.080 111.300 114.554 -0.290 0.000 2.951 208 T HA -0.009 4.344 4.350 0.004 0.000 0.268 208 T C 1.884 176.417 174.700 -0.278 0.000 1.073 208 T CA 0.762 62.724 62.100 -0.231 0.000 1.134 208 T CB -0.147 68.643 68.868 -0.130 0.000 0.884 208 T HN 0.289 nan 8.240 nan 0.000 0.479 209 A N 1.477 124.094 122.820 -0.339 0.000 1.873 209 A HA 0.166 4.488 4.320 0.004 0.000 0.215 209 A C 2.266 179.567 177.584 -0.471 0.000 1.186 209 A CA 1.263 53.097 52.037 -0.338 0.000 0.616 209 A CB -0.863 17.962 19.000 -0.292 0.000 0.823 209 A HN 0.456 nan 8.150 nan 0.000 0.442 210 I N -0.042 120.062 120.570 -0.776 0.000 2.394 210 I HA -0.128 4.045 4.170 0.004 0.000 0.251 210 I C 2.514 178.311 176.117 -0.533 0.000 1.136 210 I CA 1.086 61.908 61.300 -0.797 0.000 1.425 210 I CB -0.403 36.791 38.000 -1.345 0.000 1.079 210 I HN 0.288 nan 8.210 nan 0.000 0.425 211 A N 0.083 122.627 122.820 -0.461 0.000 1.902 211 A HA -0.221 4.101 4.320 0.004 0.000 0.217 211 A C 2.342 179.757 177.584 -0.283 0.000 1.181 211 A CA 1.697 53.542 52.037 -0.320 0.000 0.623 211 A CB -0.562 18.282 19.000 -0.259 0.000 0.818 211 A HN 0.435 nan 8.150 nan 0.000 0.443 212 K N -0.379 119.849 120.400 -0.286 0.000 2.097 212 K HA -0.062 4.260 4.320 0.004 0.000 0.206 212 K C 1.867 178.256 176.600 -0.352 0.000 1.049 212 K CA 1.318 57.444 56.287 -0.268 0.000 0.933 212 K CB -0.341 32.026 32.500 -0.222 0.000 0.717 212 K HN 0.330 nan 8.250 nan 0.000 0.442 213 V N 1.950 121.614 119.914 -0.417 0.000 2.261 213 V HA -0.249 3.873 4.120 0.004 0.000 0.246 213 V C 2.267 177.966 176.094 -0.659 0.000 1.047 213 V CA 1.593 63.526 62.300 -0.610 0.000 1.015 213 V CB -0.427 31.031 31.823 -0.608 0.000 0.642 213 V HN 0.257 nan 8.190 nan 0.000 0.446 214 L N -0.118 120.855 121.223 -0.418 0.000 2.012 214 L HA -0.261 4.081 4.340 0.004 0.000 0.210 214 L C 2.617 179.393 176.870 -0.157 0.000 1.073 214 L CA 2.237 56.939 54.840 -0.230 0.000 0.748 214 L CB -0.620 41.336 42.059 -0.172 0.000 0.891 214 L HN 0.325 nan 8.230 nan 0.000 0.431 215 K N -0.557 119.728 120.400 -0.191 0.000 2.063 215 K HA -0.183 4.140 4.320 0.004 0.000 0.208 215 K C 1.988 178.502 176.600 -0.143 0.000 1.048 215 K CA 1.982 58.185 56.287 -0.140 0.000 0.928 215 K CB -0.070 32.340 32.500 -0.149 0.000 0.713 215 K HN 0.235 nan 8.250 nan 0.000 0.442 216 T N 0.894 115.283 114.554 -0.275 0.000 2.737 216 T HA -0.094 4.258 4.350 0.004 0.000 0.265 216 T C 1.544 176.175 174.700 -0.115 0.000 1.038 216 T CA 1.187 63.038 62.100 -0.414 0.000 1.144 216 T CB -0.297 68.098 68.868 -0.788 0.000 0.866 216 T HN 0.098 nan 8.240 nan 0.000 0.434 217 F N 1.905 121.781 119.950 -0.123 0.000 2.126 217 F HA -0.011 4.518 4.527 0.005 0.000 0.299 217 F C 2.288 178.095 175.800 0.012 0.000 1.096 217 F CA 0.688 58.699 58.000 0.019 0.000 1.255 217 F CB -0.783 38.227 39.000 0.017 0.000 0.997 217 F HN 0.169 nan 8.300 nan 0.000 0.479 218 K N 0.063 120.563 120.400 0.165 0.000 2.057 218 K HA -0.166 4.156 4.320 0.004 0.000 0.206 218 K C 1.909 178.555 176.600 0.077 0.000 1.050 218 K CA 1.411 57.751 56.287 0.088 0.000 0.935 218 K CB -0.288 32.234 32.500 0.037 0.000 0.715 218 K HN 0.272 nan 8.250 nan 0.000 0.439 219 E N 0.667 120.904 120.200 0.062 0.000 2.097 219 E HA -0.207 4.145 4.350 0.004 0.000 0.196 219 E C 1.828 178.502 176.600 0.124 0.000 1.000 219 E CA 1.078 57.526 56.400 0.080 0.000 0.804 219 E CB 0.094 29.851 29.700 0.095 0.000 0.740 219 E HN 0.207 nan 8.360 nan 0.000 0.454 220 Q N 0.091 119.987 119.800 0.160 0.000 2.444 220 Q HA -0.022 4.320 4.340 0.004 0.000 0.206 220 Q C 1.437 177.595 176.000 0.263 0.000 0.948 220 Q CA 0.498 56.450 55.803 0.248 0.000 0.946 220 Q CB 0.343 29.304 28.738 0.372 0.000 1.027 220 Q HN 0.447 nan 8.270 nan 0.000 0.513 221 Q N 0.385 120.294 119.800 0.182 0.000 2.369 221 Q HA 0.018 4.360 4.340 0.004 0.000 0.206 221 Q C -0.157 175.941 176.000 0.164 0.000 0.963 221 Q CA 0.029 55.924 55.803 0.153 0.000 0.894 221 Q CB 0.143 28.914 28.738 0.055 0.000 0.965 221 Q HN 0.241 nan 8.270 nan 0.000 0.475 222 R N 0.032 120.611 120.500 0.131 0.000 3.333 222 R HA -0.242 4.100 4.340 0.004 0.000 0.256 222 R C 0.388 176.719 176.300 0.051 0.000 1.010 222 R CA 0.623 56.777 56.100 0.091 0.000 0.680 222 R CB -1.262 29.101 30.300 0.106 0.000 1.102 222 R HN 0.311 nan 8.270 nan 0.000 0.440 223 K N 0.654 121.075 120.400 0.035 0.000 2.076 223 K HA -0.113 4.210 4.320 0.004 0.000 0.204 223 K C 1.341 177.938 176.600 -0.006 0.000 1.051 223 K CA 1.475 57.768 56.287 0.009 0.000 0.949 223 K CB 0.083 32.584 32.500 0.001 0.000 0.726 223 K HN 0.262 nan 8.250 nan 0.000 0.443 224 E N 0.135 120.331 120.200 -0.007 0.000 2.364 224 E HA 0.005 4.357 4.350 0.004 0.000 0.196 224 E C -0.336 176.246 176.600 -0.030 0.000 0.990 224 E CA 0.331 56.721 56.400 -0.017 0.000 0.886 224 E CB 0.482 30.173 29.700 -0.014 0.000 0.866 224 E HN 0.044 nan 8.360 nan 0.000 0.493 225 D N -0.346 120.034 120.400 -0.034 0.000 2.575 225 D HA 0.116 4.758 4.640 0.004 0.000 0.250 225 D C -2.082 174.170 176.300 -0.081 0.000 1.279 225 D CA -2.310 51.647 54.000 -0.072 0.000 0.925 225 D CB 1.679 42.433 40.800 -0.076 0.000 1.261 225 D HN -0.217 nan 8.370 nan 0.000 0.567 226 P HA -0.032 nan 4.420 nan 0.000 0.230 226 P C 0.620 177.823 177.300 -0.161 0.000 1.158 226 P CA 0.671 63.718 63.100 -0.089 0.000 0.769 226 P CB 1.072 32.724 31.700 -0.079 0.000 0.807 227 K N -0.560 119.625 120.400 -0.359 0.000 2.312 227 K HA 0.408 4.730 4.320 0.004 0.000 0.223 227 K C 1.125 177.551 176.600 -0.289 0.000 1.043 227 K CA 0.820 56.661 56.287 -0.744 0.000 0.981 227 K CB -0.498 31.002 32.500 -1.668 0.000 1.142 227 K HN 0.131 nan 8.250 nan 0.000 0.463 228 G N 0.276 108.919 108.800 -0.262 0.000 2.483 228 G HA2 -0.139 3.824 3.960 0.004 0.000 0.521 228 G HA3 -0.139 3.824 3.960 0.004 0.000 0.521 228 G C -2.371 172.640 174.900 0.185 0.000 1.278 228 G CA -0.345 44.772 45.100 0.028 0.000 0.965 228 G HN 0.167 nan 8.290 nan 0.000 0.504 229 P HA 0.116 nan 4.420 nan 0.000 0.236 229 P C 0.129 177.444 177.300 0.026 0.000 1.177 229 P CA 0.948 64.115 63.100 0.112 0.000 0.773 229 P CB 0.186 31.948 31.700 0.103 0.000 0.878 230 Y N 1.649 121.849 120.300 -0.167 0.000 2.331 230 Y HA 0.533 5.086 4.550 0.004 0.000 0.338 230 Y C 0.020 175.856 175.900 -0.106 0.000 0.976 230 Y CA -1.131 56.738 58.100 -0.385 0.000 1.137 230 Y CB 0.864 38.788 38.460 -0.894 0.000 1.172 230 Y HN -0.281 nan 8.280 nan 0.000 0.478 231 R N 6.109 126.092 120.500 -0.863 0.000 2.686 231 R HA 0.580 4.923 4.340 0.004 0.000 0.283 231 R C -2.474 173.357 176.300 -0.782 0.000 0.978 231 R CA -0.781 54.764 56.100 -0.925 0.000 0.897 231 R CB 1.510 31.158 30.300 -1.086 0.000 1.192 231 R HN 0.707 nan 8.270 nan 0.000 0.457 232 F N 2.676 122.226 119.950 -0.668 0.000 2.605 232 F HA 0.371 4.901 4.527 0.005 0.000 0.320 232 F C -1.444 174.236 175.800 -0.201 0.000 1.159 232 F CA -0.184 57.593 58.000 -0.373 0.000 0.999 232 F CB 1.974 40.891 39.000 -0.138 0.000 1.258 232 F HN 0.505 nan 8.300 nan 0.000 0.464 233 Q N 4.644 124.069 119.800 -0.625 0.000 2.495 233 Q HA 0.614 4.956 4.340 0.004 0.000 0.287 233 Q C -1.531 174.093 176.000 -0.626 0.000 1.078 233 Q CA -1.353 54.214 55.803 -0.394 0.000 0.793 233 Q CB 3.591 32.187 28.738 -0.238 0.000 1.459 233 Q HN 0.713 nan 8.270 nan 0.000 0.422 234 R N 0.888 121.231 120.500 -0.263 0.000 2.584 234 R HA 0.311 4.653 4.340 0.004 0.000 0.276 234 R C -1.563 174.706 176.300 -0.052 0.000 1.046 234 R CA -0.681 55.310 56.100 -0.182 0.000 0.906 234 R CB 1.608 31.851 30.300 -0.094 0.000 1.215 234 R HN 0.492 nan 8.270 nan 0.000 0.449 235 K N 2.969 123.353 120.400 -0.027 0.000 2.315 235 K HA 0.144 4.466 4.320 0.004 0.000 0.291 235 K C -1.272 175.358 176.600 0.050 0.000 1.074 235 K CA 0.356 56.648 56.287 0.008 0.000 0.936 235 K CB 0.873 33.376 32.500 0.005 0.000 1.049 235 K HN 0.641 nan 8.250 nan 0.000 0.471 236 T N 2.266 116.848 114.554 0.047 0.000 2.885 236 T HA 0.167 4.519 4.350 0.004 0.000 0.322 236 T C -0.027 174.702 174.700 0.049 0.000 1.387 236 T CA -0.653 61.487 62.100 0.066 0.000 1.041 236 T CB 1.332 70.241 68.868 0.069 0.000 1.287 236 T HN 0.605 nan 8.240 nan 0.000 0.491 237 E N 1.101 121.330 120.200 0.048 0.000 2.274 237 E HA 0.107 4.460 4.350 0.004 0.000 0.194 237 E C 0.459 177.079 176.600 0.032 0.000 0.996 237 E CA 0.624 57.044 56.400 0.033 0.000 0.840 237 E CB 0.100 29.816 29.700 0.027 0.000 0.772 237 E HN 0.318 nan 8.360 nan 0.000 0.491 238 R N 0.733 121.259 120.500 0.042 0.000 2.220 238 R HA 0.340 4.682 4.340 0.004 0.000 0.340 238 R C 0.808 177.143 176.300 0.058 0.000 1.076 238 R CA 0.043 56.169 56.100 0.042 0.000 0.920 238 R CB 0.965 31.290 30.300 0.042 0.000 1.062 238 R HN 0.089 nan 8.270 nan 0.000 0.469 239 A N 4.225 127.075 122.820 0.050 0.000 1.986 239 A HA -0.137 4.186 4.320 0.004 0.000 0.220 239 A C 1.554 179.183 177.584 0.075 0.000 1.171 239 A CA 1.265 53.334 52.037 0.054 0.000 0.640 239 A CB -0.187 18.838 19.000 0.042 0.000 0.811 239 A HN 0.662 nan 8.150 nan 0.000 0.451 240 L N -0.753 120.527 121.223 0.094 0.000 2.628 240 L HA 0.110 4.453 4.340 0.004 0.000 0.229 240 L C 0.335 177.343 176.870 0.230 0.000 1.137 240 L CA 0.004 54.920 54.840 0.126 0.000 0.909 240 L CB 0.007 42.136 42.059 0.117 0.000 1.137 240 L HN 0.153 nan 8.230 nan 0.000 0.470 241 D N -0.546 119.975 120.400 0.202 0.000 2.368 241 D HA 0.097 4.739 4.640 0.004 0.000 0.218 241 D C 0.751 177.261 176.300 0.350 0.000 1.112 241 D CA 0.437 54.574 54.000 0.228 0.000 0.834 241 D CB 0.889 41.731 40.800 0.070 0.000 0.953 241 D HN 0.069 nan 8.370 nan 0.000 0.505 245 N N 1.285 120.022 118.700 0.062 0.000 2.725 245 N HA -0.186 4.557 4.740 0.004 0.000 0.251 245 N C -0.106 175.491 175.510 0.146 0.000 1.031 245 N CA 1.540 54.661 53.050 0.117 0.000 0.720 245 N CB -1.051 37.532 38.487 0.160 0.000 0.930 245 N HN 1.102 nan 8.380 nan 0.000 0.543 246 D N -1.285 119.140 120.400 0.041 0.000 2.870 246 D HA -0.183 4.459 4.640 0.004 0.000 0.228 246 D C 0.948 177.080 176.300 -0.280 0.000 1.147 246 D CA 2.722 56.702 54.000 -0.034 0.000 0.757 246 D CB -1.308 39.543 40.800 0.086 0.000 1.091 246 D HN 0.955 nan 8.370 nan 0.000 0.429 247 G N -2.496 106.141 108.800 -0.272 0.000 2.176 247 G HA2 -0.326 3.636 3.960 0.004 0.000 0.232 247 G HA3 -0.326 3.636 3.960 0.004 0.000 0.232 247 G C 0.743 175.317 174.900 -0.543 0.000 0.986 247 G CA 0.306 45.136 45.100 -0.450 0.000 0.643 247 G HN 0.387 nan 8.290 nan 0.000 0.522 248 W N 0.687 122.000 121.300 0.022 0.000 3.107 248 W HA 0.490 5.152 4.660 0.003 0.000 0.293 248 W C 1.588 178.134 176.519 0.044 0.000 1.239 248 W CA 0.594 57.961 57.345 0.036 0.000 1.653 248 W CB 0.576 30.049 29.460 0.022 0.000 1.068 248 W HN 1.099 nan 8.180 nan 0.000 0.615 249 G N 1.593 110.504 108.800 0.185 0.000 2.828 249 G HA2 -0.265 3.698 3.960 0.004 0.000 0.463 249 G HA3 -0.265 3.698 3.960 0.004 0.000 0.463 249 G C -0.339 174.627 174.900 0.110 0.000 1.394 249 G CA -0.932 44.226 45.100 0.098 0.000 0.862 249 G HN 0.024 nan 8.290 nan 0.000 0.540 250 N N 1.464 120.203 118.700 0.065 0.000 2.492 250 N HA 0.407 5.150 4.740 0.004 0.000 0.260 250 N C -2.075 173.489 175.510 0.091 0.000 1.215 250 N CA -0.684 52.415 53.050 0.081 0.000 0.923 250 N CB 0.307 38.857 38.487 0.105 0.000 1.092 250 N HN 0.374 nan 8.380 nan 0.000 0.448 251 P HA -0.015 nan 4.420 nan 0.000 0.266 251 P C -0.461 176.975 177.300 0.226 0.000 1.195 251 P CA -0.138 63.047 63.100 0.142 0.000 0.768 251 P CB 0.504 32.266 31.700 0.104 0.000 0.838 252 V N -0.176 119.819 119.914 0.134 0.000 2.715 252 V HA 0.548 4.671 4.120 0.004 0.000 0.310 252 V C -0.260 175.777 176.094 -0.096 0.000 1.054 252 V CA -1.135 61.123 62.300 -0.069 0.000 0.928 252 V CB 2.038 33.483 31.823 -0.629 0.000 1.007 252 V HN 0.342 nan 8.190 nan 0.000 0.437 253 K N 4.541 124.659 120.400 -0.469 0.000 2.234 253 K HA 0.491 4.813 4.320 0.004 0.000 0.277 253 K C -2.410 174.095 176.600 -0.159 0.000 1.038 253 K CA -2.106 53.810 56.287 -0.618 0.000 0.888 253 K CB 1.602 33.411 32.500 -1.151 0.000 1.091 253 K HN 0.641 nan 8.250 nan 0.000 0.467 254 P HA -0.004 nan 4.420 nan 0.000 0.241 254 P C 0.628 177.866 177.300 -0.103 0.000 1.760 254 P CA -0.128 62.983 63.100 0.017 0.000 1.081 254 P CB -0.067 31.635 31.700 0.005 0.000 1.975 255 V N -1.314 118.464 119.914 -0.226 0.000 3.573 255 V HA 0.348 4.470 4.120 0.004 0.000 0.270 255 V C 1.425 177.360 176.094 -0.265 0.000 1.221 255 V CA 1.088 63.204 62.300 -0.307 0.000 1.163 255 V CB -0.900 30.522 31.823 -0.668 0.000 0.847 255 V HN 0.483 nan 8.190 nan 0.000 0.468 256 G N -0.076 108.541 108.800 -0.305 0.000 2.284 256 G HA2 -0.166 3.796 3.960 0.004 0.000 0.201 256 G HA3 -0.166 3.796 3.960 0.004 0.000 0.201 256 G C -0.030 174.651 174.900 -0.365 0.000 0.998 256 G CA -0.060 44.891 45.100 -0.249 0.000 0.651 256 G HN 0.489 nan 8.290 nan 0.000 0.489 257 L N 1.134 121.935 121.223 -0.704 0.000 2.476 257 L HA 0.549 4.891 4.340 0.004 0.000 0.255 257 L C 0.846 177.393 176.870 -0.538 0.000 1.218 257 L CA -0.485 53.868 54.840 -0.812 0.000 0.819 257 L CB 0.575 41.829 42.059 -1.342 0.000 1.119 257 L HN 0.087 nan 8.230 nan 0.000 0.485 258 I N 1.120 121.554 120.570 -0.227 0.000 2.336 258 I HA 0.332 4.504 4.170 0.004 0.000 0.292 258 I C 0.308 176.645 176.117 0.368 0.000 0.991 258 I CA -0.353 60.988 61.300 0.070 0.000 1.227 258 I CB 1.577 39.504 38.000 -0.122 0.000 1.366 258 I HN 0.586 nan 8.210 nan 0.000 0.466 259 A N 4.666 127.789 122.820 0.504 0.000 2.401 259 A HA 0.457 4.779 4.320 0.004 0.000 0.259 259 A C 0.069 177.868 177.584 0.359 0.000 1.103 259 A CA -0.097 52.167 52.037 0.379 0.000 0.789 259 A CB 0.580 19.728 19.000 0.247 0.000 1.035 259 A HN 0.623 nan 8.150 nan 0.000 0.491 260 S N 1.360 117.125 115.700 0.108 0.000 2.498 260 S HA 0.514 4.987 4.470 0.004 0.000 0.317 260 S C 1.044 175.578 174.600 -0.110 0.000 1.090 260 S CA -0.051 58.036 58.200 -0.189 0.000 1.089 260 S CB 1.109 64.136 63.200 -0.287 0.000 0.997 260 S HN 1.224 nan 8.310 nan 0.000 0.470 261 A N 4.758 127.545 122.820 -0.055 0.000 1.930 261 A HA 0.266 4.588 4.320 0.004 0.000 0.217 261 A C 0.129 177.443 177.584 -0.450 0.000 1.175 261 A CA 1.135 53.138 52.037 -0.057 0.000 0.627 261 A CB -0.214 18.974 19.000 0.312 0.000 0.815 261 A HN 0.688 nan 8.150 nan 0.000 0.443 262 F N -1.928 117.933 119.950 -0.149 0.000 2.611 262 F HA 0.595 5.124 4.527 0.004 0.000 0.324 262 F C 0.599 176.318 175.800 -0.136 0.000 1.061 262 F CA -0.945 56.982 58.000 -0.123 0.000 0.954 262 F CB 1.545 40.463 39.000 -0.136 0.000 1.301 262 F HN -0.083 nan 8.300 nan 0.000 0.482 263 R N 1.557 122.132 120.500 0.126 0.000 2.549 263 R HA 0.329 4.671 4.340 0.004 0.000 0.259 263 R C -1.779 174.585 176.300 0.107 0.000 1.095 263 R CA -1.572 54.577 56.100 0.080 0.000 1.148 263 R CB 0.316 30.685 30.300 0.116 0.000 1.181 263 R HN 0.285 nan 8.270 nan 0.000 0.571 264 P HA -0.122 nan 4.420 nan 0.000 0.230 264 P C 0.642 178.037 177.300 0.158 0.000 1.158 264 P CA 1.115 64.326 63.100 0.185 0.000 0.769 264 P CB 0.111 31.967 31.700 0.259 0.000 0.807 265 S N -1.069 114.653 115.700 0.036 0.000 2.555 265 S HA -0.086 4.386 4.470 0.004 0.000 0.230 265 S C 0.798 175.280 174.600 -0.197 0.000 0.978 265 S CA 0.550 58.667 58.200 -0.139 0.000 0.934 265 S CB -1.007 62.061 63.200 -0.221 0.000 0.766 265 S HN 0.070 nan 8.310 nan 0.000 0.533 266 D N 0.582 121.001 120.400 0.031 0.000 3.028 266 D HA -0.107 4.536 4.640 0.004 0.000 0.207 266 D C -1.178 175.241 176.300 0.199 0.000 1.100 266 D CA 1.310 55.366 54.000 0.092 0.000 0.995 266 D CB -1.683 39.188 40.800 0.119 0.000 1.108 266 D HN 0.489 nan 8.370 nan 0.000 0.421 267 D N 0.404 120.932 120.400 0.214 0.000 2.255 267 D HA 0.483 5.126 4.640 0.004 0.000 0.249 267 D C 0.747 177.212 176.300 0.275 0.000 1.078 267 D CA -0.061 54.107 54.000 0.279 0.000 0.896 267 D CB 0.977 41.879 40.800 0.169 0.000 1.194 267 D HN 0.205 nan 8.370 nan 0.000 0.429 268 A N 1.859 124.774 122.820 0.158 0.000 2.531 268 A HA 0.286 4.608 4.320 0.004 0.000 0.236 268 A C 0.872 178.356 177.584 -0.166 0.000 1.062 268 A CA -0.180 51.661 52.037 -0.326 0.000 0.760 268 A CB -0.272 18.515 19.000 -0.356 0.000 0.995 268 A HN 0.584 nan 8.150 nan 0.000 0.501 269 T N 0.645 115.068 114.554 -0.219 0.000 2.900 269 T HA 0.292 4.644 4.350 0.004 0.000 0.307 269 T C 1.112 175.725 174.700 -0.144 0.000 1.065 269 T CA 0.375 62.405 62.100 -0.115 0.000 1.105 269 T CB 0.727 69.534 68.868 -0.101 0.000 0.979 269 T HN 0.547 nan 8.240 nan 0.000 0.544 270 T N 0.892 115.345 114.554 -0.168 0.000 2.781 270 T HA 0.196 4.549 4.350 0.004 0.000 0.252 270 T C -0.016 174.419 174.700 -0.442 0.000 1.039 270 T CA 0.706 62.586 62.100 -0.368 0.000 1.147 270 T CB -0.204 68.339 68.868 -0.542 0.000 0.865 270 T HN 0.583 nan 8.240 nan 0.000 0.423 271 F N 1.684 121.647 119.950 0.022 0.000 2.436 271 F HA 0.465 4.994 4.527 0.003 0.000 0.340 271 F C 1.282 177.042 175.800 -0.068 0.000 1.113 271 F CA -1.427 56.561 58.000 -0.019 0.000 1.022 271 F CB 1.184 40.200 39.000 0.028 0.000 1.128 271 F HN -0.038 nan 8.300 nan 0.000 0.466 272 Q N 1.330 121.127 119.800 -0.004 0.000 2.378 272 Q HA 0.015 4.357 4.340 0.004 0.000 0.205 272 Q C -0.209 175.779 176.000 -0.020 0.000 0.954 272 Q CA 0.799 56.551 55.803 -0.085 0.000 0.901 272 Q CB 0.006 28.666 28.738 -0.130 0.000 0.981 272 Q HN 0.389 nan 8.270 nan 0.000 0.483 273 F N 1.698 121.681 119.950 0.055 0.000 2.566 273 F HA 0.136 4.665 4.527 0.003 0.000 0.349 273 F C 0.077 175.851 175.800 -0.044 0.000 1.245 273 F CA -1.327 56.664 58.000 -0.014 0.000 1.169 273 F CB -0.318 38.661 39.000 -0.034 0.000 1.470 273 F HN -0.009 nan 8.300 nan 0.000 0.634 274 L N 3.830 125.092 121.223 0.066 0.000 2.369 274 L HA 0.209 4.552 4.340 0.004 0.000 0.279 274 L C 0.653 177.448 176.870 -0.125 0.000 1.108 274 L CA 0.398 55.165 54.840 -0.121 0.000 0.852 274 L CB 0.653 42.605 42.059 -0.178 0.000 1.169 274 L HN 0.418 nan 8.230 nan 0.000 0.452 275 V N 7.090 126.918 119.914 -0.143 0.000 2.307 275 V HA -0.091 4.032 4.120 0.004 0.000 0.245 275 V C -0.721 175.412 176.094 0.064 0.000 1.045 275 V CA 1.840 64.127 62.300 -0.020 0.000 1.024 275 V CB -1.451 30.427 31.823 0.091 0.000 0.651 275 V HN 0.740 nan 8.190 nan 0.000 0.449 276 P HA -0.076 nan 4.420 nan 0.000 0.217 276 P C 1.925 179.269 177.300 0.073 0.000 1.150 276 P CA 1.535 64.666 63.100 0.050 0.000 0.832 276 P CB -0.041 31.648 31.700 -0.018 0.000 0.787 277 S N -1.080 114.622 115.700 0.002 0.000 2.387 277 S HA -0.085 4.387 4.470 0.004 0.000 0.226 277 S C 1.830 176.421 174.600 -0.016 0.000 1.026 277 S CA 0.843 59.063 58.200 0.034 0.000 0.972 277 S CB -0.910 62.258 63.200 -0.054 0.000 0.814 277 S HN 0.250 nan 8.310 nan 0.000 0.477 278 N N 0.415 119.066 118.700 -0.081 0.000 2.188 278 N HA -0.021 4.722 4.740 0.004 0.000 0.184 278 N C 1.366 176.782 175.510 -0.157 0.000 1.018 278 N CA 0.976 53.915 53.050 -0.184 0.000 0.858 278 N CB -0.239 38.104 38.487 -0.241 0.000 0.989 278 N HN 0.294 nan 8.380 nan 0.000 0.426 279 F N 0.877 120.763 119.950 -0.107 0.000 2.126 279 F HA -0.186 4.344 4.527 0.005 0.000 0.299 279 F C 2.223 178.017 175.800 -0.009 0.000 1.096 279 F CA 0.987 58.931 58.000 -0.095 0.000 1.255 279 F CB -0.538 38.375 39.000 -0.144 0.000 0.997 279 F HN 0.013 nan 8.300 nan 0.000 0.479 280 F N 0.652 120.608 119.950 0.010 0.000 2.171 280 F HA -0.121 4.409 4.527 0.005 0.000 0.300 280 F C 2.319 178.070 175.800 -0.082 0.000 1.090 280 F CA 0.944 58.896 58.000 -0.081 0.000 1.293 280 F CB -1.152 37.763 39.000 -0.141 0.000 1.013 280 F HN -0.061 nan 8.300 nan 0.000 0.486 281 A N -0.276 122.516 122.820 -0.046 0.000 1.902 281 A HA -0.121 4.202 4.320 0.004 0.000 0.217 281 A C 2.435 179.973 177.584 -0.077 0.000 1.181 281 A CA 1.898 53.836 52.037 -0.166 0.000 0.623 281 A CB -1.301 17.430 19.000 -0.449 0.000 0.818 281 A HN 0.208 nan 8.150 nan 0.000 0.443 282 V N -0.171 119.700 119.914 -0.070 0.000 2.255 282 V HA -0.262 3.860 4.120 0.004 0.000 0.247 282 V C 2.774 178.862 176.094 -0.009 0.000 1.051 282 V CA 2.600 64.871 62.300 -0.048 0.000 1.018 282 V CB -1.352 30.435 31.823 -0.060 0.000 0.641 282 V HN 0.618 nan 8.190 nan 0.000 0.445 283 T N -0.344 114.223 114.554 0.022 0.000 2.746 283 T HA -0.170 4.182 4.350 0.004 0.000 0.267 283 T C 2.107 176.789 174.700 -0.032 0.000 1.039 283 T CA 1.813 63.919 62.100 0.009 0.000 1.142 283 T CB -0.280 68.618 68.868 0.050 0.000 0.866 283 T HN 0.495 nan 8.240 nan 0.000 0.444 284 S N 1.403 117.081 115.700 -0.037 0.000 2.383 284 S HA 0.064 4.536 4.470 0.004 0.000 0.227 284 S C 2.036 176.635 174.600 -0.000 0.000 1.026 284 S CA 0.754 58.916 58.200 -0.064 0.000 0.981 284 S CB -0.445 62.647 63.200 -0.181 0.000 0.818 284 S HN 0.341 nan 8.310 nan 0.000 0.472 285 L N 0.909 122.151 121.223 0.032 0.000 2.083 285 L HA -0.078 4.264 4.340 0.004 0.000 0.209 285 L C 2.636 179.518 176.870 0.020 0.000 1.083 285 L CA 1.181 56.051 54.840 0.049 0.000 0.752 285 L CB -0.359 41.742 42.059 0.069 0.000 0.899 285 L HN 0.210 nan 8.230 nan 0.000 0.433 286 R N -0.119 120.377 120.500 -0.006 0.000 2.115 286 R HA -0.107 4.235 4.340 0.004 0.000 0.226 286 R C 2.263 178.548 176.300 -0.025 0.000 1.100 286 R CA 0.932 57.026 56.100 -0.010 0.000 0.980 286 R CB -0.125 30.165 30.300 -0.016 0.000 0.875 286 R HN 0.316 nan 8.270 nan 0.000 0.445 287 K N 0.495 120.829 120.400 -0.109 0.000 2.057 287 K HA -0.072 4.251 4.320 0.004 0.000 0.207 287 K C 2.164 178.811 176.600 0.079 0.000 1.049 287 K CA 1.404 57.566 56.287 -0.208 0.000 0.931 287 K CB -0.124 32.084 32.500 -0.487 0.000 0.714 287 K HN 0.127 nan 8.250 nan 0.000 0.440 288 A N 1.535 124.415 122.820 0.100 0.000 1.898 288 A HA -0.097 4.225 4.320 0.004 0.000 0.216 288 A C 2.380 180.030 177.584 0.110 0.000 1.181 288 A CA 1.748 53.902 52.037 0.194 0.000 0.620 288 A CB -0.686 18.424 19.000 0.184 0.000 0.819 288 A HN 0.325 nan 8.150 nan 0.000 0.442 289 A N -0.307 122.550 122.820 0.062 0.000 1.908 289 A HA -0.221 4.101 4.320 0.004 0.000 0.218 289 A C 2.039 179.661 177.584 0.062 0.000 1.181 289 A CA 1.893 53.955 52.037 0.041 0.000 0.627 289 A CB -0.570 18.448 19.000 0.031 0.000 0.818 289 A HN 0.675 nan 8.150 nan 0.000 0.445 290 E N -0.314 119.956 120.200 0.117 0.000 2.077 290 E HA -0.174 4.178 4.350 0.004 0.000 0.193 290 E C 1.874 178.542 176.600 0.114 0.000 0.989 290 E CA 1.283 57.800 56.400 0.196 0.000 0.800 290 E CB -0.224 29.701 29.700 0.374 0.000 0.746 290 E HN 0.674 nan 8.360 nan 0.000 0.452 291 I N 0.758 121.293 120.570 -0.059 0.000 2.179 291 I HA -0.305 3.867 4.170 0.004 0.000 0.242 291 I C 2.386 178.296 176.117 -0.346 0.000 1.088 291 I CA 0.988 61.926 61.300 -0.602 0.000 1.357 291 I CB -0.169 37.218 38.000 -1.022 0.000 1.051 291 I HN 0.185 nan 8.210 nan 0.000 0.409 292 L N 0.301 121.467 121.223 -0.095 0.000 2.093 292 L HA -0.194 4.148 4.340 0.004 0.000 0.208 292 L C 2.398 179.253 176.870 -0.025 0.000 1.085 292 L CA 1.144 55.971 54.840 -0.022 0.000 0.755 292 L CB -0.650 41.405 42.059 -0.007 0.000 0.904 292 L HN 0.394 nan 8.230 nan 0.000 0.435 293 N N -0.769 117.928 118.700 -0.005 0.000 2.300 293 N HA -0.109 4.634 4.740 0.004 0.000 0.179 293 N C 1.547 177.078 175.510 0.035 0.000 1.016 293 N CA 1.628 54.690 53.050 0.020 0.000 0.876 293 N CB 0.294 38.805 38.487 0.040 0.000 0.979 293 N HN 0.240 nan 8.380 nan 0.000 0.432 294 T N -0.132 114.449 114.554 0.045 0.000 2.925 294 T HA 0.089 4.441 4.350 0.004 0.000 0.245 294 T C 2.029 176.766 174.700 0.062 0.000 1.025 294 T CA 0.543 62.706 62.100 0.105 0.000 1.149 294 T CB 0.009 69.042 68.868 0.275 0.000 0.866 294 T HN -0.057 nan 8.240 nan 0.000 0.437 295 V N 2.156 122.033 119.914 -0.061 0.000 2.331 295 V HA 0.006 4.129 4.120 0.004 0.000 0.242 295 V C 1.739 177.822 176.094 -0.019 0.000 1.034 295 V CA 1.508 63.766 62.300 -0.071 0.000 1.027 295 V CB -0.585 31.059 31.823 -0.298 0.000 0.667 295 V HN 0.419 nan 8.190 nan 0.000 0.457 296 N N -0.509 118.172 118.700 -0.031 0.000 2.373 296 N HA 0.072 4.814 4.740 0.004 0.000 0.181 296 N C 0.049 175.569 175.510 0.016 0.000 1.082 296 N CA -0.051 53.013 53.050 0.024 0.000 0.885 296 N CB 0.030 38.554 38.487 0.061 0.000 0.977 296 N HN 0.353 nan 8.380 nan 0.000 0.462 297 K N 0.492 120.898 120.400 0.009 0.000 3.257 297 K HA -0.170 4.153 4.320 0.004 0.000 0.270 297 K C -0.981 175.619 176.600 0.000 0.000 0.984 297 K CA 0.542 56.836 56.287 0.010 0.000 0.739 297 K CB -0.842 31.668 32.500 0.017 0.000 1.351 297 K HN 0.145 nan 8.250 nan 0.000 0.463 298 K N -0.031 120.364 120.400 -0.009 0.000 2.682 298 K HA 0.133 4.456 4.320 0.004 0.000 0.189 298 K C -1.905 174.680 176.600 -0.024 0.000 1.062 298 K CA -1.572 54.701 56.287 -0.024 0.000 0.997 298 K CB 1.155 33.629 32.500 -0.043 0.000 1.405 298 K HN 0.029 nan 8.250 nan 0.000 0.588 299 P HA -0.140 nan 4.420 nan 0.000 0.220 299 P C 0.337 177.626 177.300 -0.019 0.000 1.148 299 P CA 1.090 64.183 63.100 -0.010 0.000 0.803 299 P CB 0.530 32.228 31.700 -0.003 0.000 0.782 300 D N -0.306 120.078 120.400 -0.026 0.000 2.123 300 D HA -0.088 4.554 4.640 0.004 0.000 0.200 300 D C 1.988 178.262 176.300 -0.043 0.000 0.976 300 D CA 0.665 54.646 54.000 -0.031 0.000 0.831 300 D CB -0.879 39.901 40.800 -0.033 0.000 0.974 300 D HN 0.056 nan 8.370 nan 0.000 0.469 301 L N 0.877 122.064 121.223 -0.059 0.000 2.093 301 L HA 0.002 4.344 4.340 0.004 0.000 0.208 301 L C 2.101 178.928 176.870 -0.073 0.000 1.085 301 L CA 1.353 56.143 54.840 -0.084 0.000 0.755 301 L CB -0.787 41.201 42.059 -0.119 0.000 0.904 301 L HN -0.038 nan 8.230 nan 0.000 0.435 302 A N -0.479 122.311 122.820 -0.051 0.000 1.883 302 A HA -0.305 4.017 4.320 0.004 0.000 0.217 302 A C 2.458 180.030 177.584 -0.020 0.000 1.186 302 A CA 2.154 54.174 52.037 -0.028 0.000 0.624 302 A CB -0.667 18.328 19.000 -0.008 0.000 0.822 302 A HN 0.493 nan 8.150 nan 0.000 0.444 303 K N -0.273 120.115 120.400 -0.020 0.000 2.057 303 K HA -0.217 4.105 4.320 0.004 0.000 0.207 303 K C 2.052 178.640 176.600 -0.021 0.000 1.049 303 K CA 1.714 57.992 56.287 -0.015 0.000 0.931 303 K CB -0.206 32.285 32.500 -0.015 0.000 0.714 303 K HN 0.629 nan 8.250 nan 0.000 0.440 304 E N 0.156 120.337 120.200 -0.032 0.000 2.058 304 E HA -0.224 4.128 4.350 0.004 0.000 0.194 304 E C 1.959 178.543 176.600 -0.027 0.000 0.997 304 E CA 1.698 58.078 56.400 -0.034 0.000 0.801 304 E CB -0.079 29.590 29.700 -0.052 0.000 0.746 304 E HN 0.467 nan 8.360 nan 0.000 0.450 305 C N 0.190 119.472 119.300 -0.031 0.000 2.413 305 C HA -0.128 4.334 4.460 0.004 0.000 0.276 305 C C 2.822 177.812 174.990 -0.000 0.000 1.236 305 C CA 1.434 60.445 59.018 -0.012 0.000 1.735 305 C CB -1.205 26.526 27.740 -0.016 0.000 2.031 305 C HN 0.558 nan 8.230 nan 0.000 0.474 306 T N 0.417 114.968 114.554 -0.004 0.000 2.777 306 T HA -0.147 4.206 4.350 0.004 0.000 0.266 306 T C 1.804 176.499 174.700 -0.009 0.000 1.040 306 T CA 2.073 64.172 62.100 -0.003 0.000 1.141 306 T CB -0.529 68.340 68.868 0.001 0.000 0.868 306 T HN 0.594 nan 8.240 nan 0.000 0.444 307 T N 2.461 117.008 114.554 -0.012 0.000 2.720 307 T HA -0.056 4.296 4.350 0.004 0.000 0.268 307 T C 1.888 176.576 174.700 -0.020 0.000 1.037 307 T CA 0.912 63.002 62.100 -0.016 0.000 1.144 307 T CB -0.471 68.387 68.868 -0.017 0.000 0.864 307 T HN 0.115 nan 8.240 nan 0.000 0.444 308 L N 1.915 123.130 121.223 -0.013 0.000 2.046 308 L HA -0.074 4.268 4.340 0.004 0.000 0.208 308 L C 2.643 179.494 176.870 -0.031 0.000 1.077 308 L CA 2.202 57.034 54.840 -0.012 0.000 0.747 308 L CB -1.056 41.019 42.059 0.025 0.000 0.896 308 L HN 0.358 nan 8.230 nan 0.000 0.432 309 S N -0.561 115.126 115.700 -0.022 0.000 2.370 309 S HA -0.215 4.257 4.470 0.004 0.000 0.226 309 S C 1.862 176.428 174.600 -0.056 0.000 1.033 309 S CA 1.499 59.675 58.200 -0.039 0.000 1.011 309 S CB -0.845 62.343 63.200 -0.020 0.000 0.852 309 S HN 0.590 nan 8.310 nan 0.000 0.457 310 N N 1.562 120.237 118.700 -0.042 0.000 2.188 310 N HA -0.028 4.714 4.740 0.004 0.000 0.184 310 N C 1.783 177.258 175.510 -0.058 0.000 1.018 310 N CA 1.411 54.435 53.050 -0.043 0.000 0.858 310 N CB -0.584 37.886 38.487 -0.028 0.000 0.989 310 N HN 0.770 nan 8.380 nan 0.000 0.426 311 E N 0.656 120.819 120.200 -0.061 0.000 2.051 311 E HA -0.105 4.247 4.350 0.004 0.000 0.192 311 E C 1.680 178.213 176.600 -0.111 0.000 0.991 311 E CA 0.909 57.265 56.400 -0.074 0.000 0.799 311 E CB 0.177 29.836 29.700 -0.068 0.000 0.748 311 E HN 0.001 nan 8.360 nan 0.000 0.449 312 V N 1.241 121.073 119.914 -0.137 0.000 2.307 312 V HA -0.243 3.880 4.120 0.004 0.000 0.245 312 V C 2.421 178.387 176.094 -0.213 0.000 1.045 312 V CA 2.206 64.386 62.300 -0.200 0.000 1.024 312 V CB -0.604 31.086 31.823 -0.222 0.000 0.651 312 V HN 0.380 nan 8.190 nan 0.000 0.449 313 E N 0.431 120.526 120.200 -0.175 0.000 2.058 313 E HA -0.261 4.092 4.350 0.004 0.000 0.194 313 E C 2.217 178.738 176.600 -0.132 0.000 0.997 313 E CA 1.566 57.861 56.400 -0.174 0.000 0.801 313 E CB -0.273 29.366 29.700 -0.101 0.000 0.746 313 E HN 0.555 nan 8.360 nan 0.000 0.450 314 A N 1.003 123.768 122.820 -0.091 0.000 1.933 314 A HA -0.109 4.214 4.320 0.004 0.000 0.218 314 A C 2.370 179.922 177.584 -0.054 0.000 1.175 314 A CA 1.870 53.870 52.037 -0.061 0.000 0.628 314 A CB -0.736 18.236 19.000 -0.047 0.000 0.814 314 A HN 0.434 nan 8.150 nan 0.000 0.444 315 A N -0.508 122.274 122.820 -0.063 0.000 1.968 315 A HA 0.081 4.403 4.320 0.004 0.000 0.217 315 A C 2.135 179.730 177.584 0.018 0.000 1.169 315 A CA 1.226 53.274 52.037 0.019 0.000 0.638 315 A CB -0.490 18.453 19.000 -0.094 0.000 0.812 315 A HN 0.461 nan 8.150 nan 0.000 0.446 316 L N -0.575 120.569 121.223 -0.130 0.000 2.017 316 L HA -0.211 4.131 4.340 0.004 0.000 0.208 316 L C 2.561 179.414 176.870 -0.028 0.000 1.073 316 L CA 1.711 56.447 54.840 -0.174 0.000 0.745 316 L CB -0.428 41.327 42.059 -0.507 0.000 0.894 316 L HN 0.345 nan 8.230 nan 0.000 0.432 317 K N 0.026 120.408 120.400 -0.030 0.000 2.103 317 K HA -0.255 4.067 4.320 0.004 0.000 0.207 317 K C 2.164 178.748 176.600 -0.027 0.000 1.048 317 K CA 1.565 57.864 56.287 0.020 0.000 0.930 317 K CB -0.089 32.411 32.500 0.001 0.000 0.716 317 K HN 0.172 nan 8.250 nan 0.000 0.444 318 K N -0.545 119.792 120.400 -0.105 0.000 2.186 318 K HA -0.065 4.258 4.320 0.004 0.000 0.202 318 K C 1.026 177.344 176.600 -0.470 0.000 1.052 318 K CA 1.028 57.119 56.287 -0.327 0.000 0.965 318 K CB 0.264 32.475 32.500 -0.481 0.000 0.746 318 K HN 0.100 nan 8.250 nan 0.000 0.457 319 Y N -1.649 118.648 120.300 -0.006 0.000 2.430 319 Y HA 0.360 4.913 4.550 0.005 0.000 0.254 319 Y C 1.452 177.395 175.900 0.071 0.000 1.088 319 Y CA 0.079 58.190 58.100 0.018 0.000 1.267 319 Y CB 0.837 39.285 38.460 -0.019 0.000 1.204 319 Y HN 0.064 nan 8.280 nan 0.000 0.515 320 A N -0.137 122.813 122.820 0.215 0.000 2.275 320 A HA 0.362 4.685 4.320 0.004 0.000 0.212 320 A C 0.248 178.031 177.584 0.332 0.000 1.201 320 A CA 0.232 52.428 52.037 0.265 0.000 0.843 320 A CB -0.243 18.901 19.000 0.239 0.000 0.873 320 A HN 0.015 nan 8.150 nan 0.000 0.492 321 V N -0.076 119.982 119.914 0.239 0.000 2.435 321 V HA 0.388 4.511 4.120 0.004 0.000 0.290 321 V C -0.765 175.431 176.094 0.170 0.000 1.030 321 V CA -0.583 61.819 62.300 0.170 0.000 0.881 321 V CB 1.123 32.990 31.823 0.073 0.000 0.983 321 V HN 0.393 nan 8.190 nan 0.000 0.445 322 Y N 4.005 124.312 120.300 0.011 0.000 2.376 322 Y HA 0.508 5.061 4.550 0.004 0.000 0.340 322 Y C 0.027 175.917 175.900 -0.018 0.000 0.965 322 Y CA -0.991 57.109 58.100 -0.000 0.000 1.078 322 Y CB 1.620 40.083 38.460 0.004 0.000 1.193 322 Y HN 0.643 nan 8.280 nan 0.000 0.452 323 N N 4.849 123.185 118.700 -0.606 0.000 2.555 323 N HA 0.032 4.775 4.740 0.004 0.000 0.244 323 N C -1.046 174.091 175.510 -0.622 0.000 1.114 323 N CA 0.139 52.916 53.050 -0.455 0.000 0.963 323 N CB -0.294 37.999 38.487 -0.324 0.000 1.276 323 N HN 0.689 nan 8.380 nan 0.000 0.510 324 H N 4.727 123.602 119.070 -0.325 0.000 2.767 324 H HA 0.170 4.728 4.556 0.004 0.000 0.316 324 H C -1.576 173.718 175.328 -0.056 0.000 1.059 324 H CA -1.455 54.553 56.048 -0.067 0.000 1.461 324 H CB 1.508 31.373 29.762 0.172 0.000 1.475 324 H HN 0.443 nan 8.280 nan 0.000 0.531 325 P HA -0.108 nan 4.420 nan 0.000 0.222 325 P C 1.164 178.507 177.300 0.073 0.000 1.147 325 P CA 1.162 64.257 63.100 -0.009 0.000 0.790 325 P CB 0.589 32.249 31.700 -0.066 0.000 0.780 326 K N -1.204 119.349 120.400 0.256 0.000 2.168 326 K HA -0.021 4.302 4.320 0.004 0.000 0.201 326 K C 1.645 178.063 176.600 -0.303 0.000 1.049 326 K CA 0.722 56.945 56.287 -0.107 0.000 0.974 326 K CB -0.027 32.304 32.500 -0.281 0.000 0.792 326 K HN -0.016 nan 8.250 nan 0.000 0.463 327 Y N 0.006 120.352 120.300 0.077 0.000 2.478 327 Y HA 0.276 4.823 4.550 -0.006 0.000 0.261 327 Y C 1.034 176.925 175.900 -0.015 0.000 1.127 327 Y CA 0.376 58.453 58.100 -0.039 0.000 1.288 327 Y CB 0.935 39.293 38.460 -0.171 0.000 1.084 327 Y HN 0.323 nan 8.280 nan 0.000 0.530 328 G N 0.741 109.615 108.800 0.123 0.000 2.615 328 G HA2 -0.238 3.724 3.960 0.004 0.000 0.218 328 G HA3 -0.238 3.724 3.960 0.004 0.000 0.218 328 G C -0.686 174.230 174.900 0.027 0.000 1.339 328 G CA -0.938 44.188 45.100 0.042 0.000 0.884 328 G HN 0.107 nan 8.290 nan 0.000 0.559 329 K N 0.629 121.009 120.400 -0.034 0.000 2.436 329 K HA 0.402 4.724 4.320 0.004 0.000 0.282 329 K C 0.781 177.319 176.600 -0.103 0.000 1.044 329 K CA 0.816 57.057 56.287 -0.076 0.000 1.028 329 K CB 0.144 32.583 32.500 -0.101 0.000 0.919 329 K HN 0.665 nan 8.250 nan 0.000 0.474 330 I N -0.972 119.550 120.570 -0.079 0.000 3.002 330 I HA 0.385 4.557 4.170 0.004 0.000 0.310 330 I C -0.939 175.107 176.117 -0.119 0.000 1.087 330 I CA -1.440 59.782 61.300 -0.130 0.000 1.017 330 I CB 1.127 39.074 38.000 -0.088 0.000 1.226 330 I HN 0.279 nan 8.210 nan 0.000 0.443 331 Y N 2.447 122.823 120.300 0.128 0.000 2.359 331 Y HA 0.579 5.135 4.550 0.010 0.000 0.334 331 Y C 0.959 176.965 175.900 0.175 0.000 1.058 331 Y CA -0.319 57.891 58.100 0.184 0.000 1.244 331 Y CB 0.956 39.552 38.460 0.227 0.000 1.187 331 Y HN 0.715 nan 8.280 nan 0.000 0.510 332 A N 3.341 126.366 122.820 0.341 0.000 2.425 332 A HA 0.124 4.446 4.320 0.004 0.000 0.242 332 A C 0.810 178.603 177.584 0.347 0.000 1.077 332 A CA -0.261 51.942 52.037 0.277 0.000 0.781 332 A CB 0.017 19.156 19.000 0.232 0.000 1.020 332 A HN 0.890 nan 8.150 nan 0.000 0.494 333 F N 0.162 120.234 119.950 0.203 0.000 2.149 333 F HA 0.123 4.651 4.527 0.002 0.000 0.294 333 F C 0.859 176.772 175.800 0.188 0.000 1.095 333 F CA 1.651 59.765 58.000 0.190 0.000 1.276 333 F CB 0.233 39.332 39.000 0.166 0.000 1.023 333 F HN 0.667 nan 8.300 nan 0.000 0.480 334 E N -0.651 119.704 120.200 0.257 0.000 2.356 334 E HA 0.508 4.861 4.350 0.004 0.000 0.275 334 E C -1.477 175.342 176.600 0.365 0.000 0.904 334 E CA -0.888 55.646 56.400 0.224 0.000 0.757 334 E CB 2.991 32.846 29.700 0.258 0.000 1.232 334 E HN -0.037 nan 8.360 nan 0.000 0.442 335 V N -0.830 119.273 119.914 0.315 0.000 3.078 335 V HA 0.509 4.631 4.120 0.004 0.000 0.311 335 V C -0.483 175.735 176.094 0.206 0.000 1.138 335 V CA -0.694 61.741 62.300 0.225 0.000 1.007 335 V CB 2.025 33.974 31.823 0.211 0.000 1.045 335 V HN 0.820 nan 8.190 nan 0.000 0.432 336 D N 0.185 120.583 120.400 -0.004 0.000 2.407 336 D HA 0.307 4.949 4.640 0.004 0.000 0.208 336 D C 1.387 177.729 176.300 0.070 0.000 1.083 336 D CA 0.824 54.817 54.000 -0.011 0.000 0.844 336 D CB 0.743 41.536 40.800 -0.012 0.000 0.967 336 D HN 1.792 nan 8.370 nan 0.000 0.506 337 G N 0.172 109.023 108.800 0.085 0.000 2.225 337 G HA2 -0.360 3.602 3.960 0.004 0.000 0.254 337 G HA3 -0.360 3.602 3.960 0.004 0.000 0.254 337 G C 0.726 175.464 174.900 -0.269 0.000 0.988 337 G CA 0.355 45.339 45.100 -0.193 0.000 0.625 337 G HN 0.351 nan 8.290 nan 0.000 0.527 338 F N 0.628 120.536 119.950 -0.071 0.000 2.664 338 F HA 0.413 4.942 4.527 0.003 0.000 0.296 338 F C 2.272 178.066 175.800 -0.009 0.000 1.125 338 F CA 1.547 59.522 58.000 -0.042 0.000 1.444 338 F CB 0.697 39.655 39.000 -0.071 0.000 1.114 338 F HN 0.749 nan 8.300 nan 0.000 0.576 339 G N -0.826 108.064 108.800 0.151 0.000 2.318 339 G HA2 -0.205 3.757 3.960 0.004 0.000 0.172 339 G HA3 -0.205 3.757 3.960 0.004 0.000 0.172 339 G C -0.024 174.890 174.900 0.024 0.000 1.002 339 G CA -0.720 44.453 45.100 0.120 0.000 0.697 339 G HN 0.134 nan 8.290 nan 0.000 0.483 340 N N 1.414 120.040 118.700 -0.123 0.000 2.513 340 N HA 0.390 5.132 4.740 0.004 0.000 0.268 340 N C -0.135 175.196 175.510 -0.299 0.000 1.180 340 N CA 0.643 53.478 53.050 -0.358 0.000 0.948 340 N CB 0.744 38.676 38.487 -0.925 0.000 1.083 340 N HN 0.533 nan 8.380 nan 0.000 0.455 341 Q N 1.437 121.176 119.800 -0.101 0.000 2.274 341 Q HA 0.331 4.674 4.340 0.004 0.000 0.268 341 Q C -1.130 174.976 176.000 0.177 0.000 1.015 341 Q CA -0.792 55.052 55.803 0.069 0.000 0.775 341 Q CB 2.460 31.235 28.738 0.061 0.000 1.256 341 Q HN 0.341 nan 8.270 nan 0.000 0.442 342 L N 4.173 125.621 121.223 0.374 0.000 2.264 342 L HA 0.493 4.835 4.340 0.004 0.000 0.289 342 L C -1.405 175.611 176.870 0.244 0.000 1.044 342 L CA 0.060 55.107 54.840 0.346 0.000 0.807 342 L CB 0.476 42.775 42.059 0.402 0.000 1.192 342 L HN 0.591 nan 8.230 nan 0.000 0.425 346 D N 0.588 120.636 120.400 -0.586 0.000 2.342 346 D HA 0.551 5.193 4.640 0.004 0.000 0.243 346 D C 0.544 176.680 176.300 -0.273 0.000 1.019 346 D CA -0.381 53.345 54.000 -0.456 0.000 0.864 346 D CB 2.193 42.740 40.800 -0.422 0.000 1.315 346 D HN 0.373 nan 8.370 nan 0.000 0.468 347 A N 3.743 126.314 122.820 -0.416 0.000 2.019 347 A HA -0.127 4.195 4.320 0.004 0.000 0.219 347 A C 1.045 178.487 177.584 -0.236 0.000 1.164 347 A CA 0.731 52.577 52.037 -0.318 0.000 0.644 347 A CB -0.342 18.393 19.000 -0.442 0.000 0.805 347 A HN 0.638 nan 8.150 nan 0.000 0.449 348 N N 0.502 119.011 118.700 -0.317 0.000 2.483 348 N HA 0.231 4.974 4.740 0.004 0.000 0.264 348 N C -0.761 174.822 175.510 0.121 0.000 1.197 348 N CA 0.140 53.144 53.050 -0.077 0.000 0.927 348 N CB 1.251 39.713 38.487 -0.041 0.000 1.065 348 N HN 0.047 nan 8.380 nan 0.000 0.461 349 V N 5.048 125.115 119.914 0.255 0.000 2.461 349 V HA 0.201 4.323 4.120 0.004 0.000 0.275 349 V C -1.792 174.527 176.094 0.376 0.000 1.047 349 V CA -1.462 60.996 62.300 0.265 0.000 0.955 349 V CB 1.186 33.156 31.823 0.245 0.000 0.988 349 V HN 0.551 nan 8.190 nan 0.000 0.471 350 P HA 0.215 nan 4.420 nan 0.000 0.276 350 P C -0.493 176.854 177.300 0.079 0.000 1.243 350 P CA 0.092 63.184 63.100 -0.013 0.000 0.768 350 P CB 1.095 32.740 31.700 -0.092 0.000 0.856 351 S N 2.421 118.171 115.700 0.083 0.000 2.709 351 S HA 0.421 4.893 4.470 0.004 0.000 0.302 351 S C 1.202 175.903 174.600 0.168 0.000 1.127 351 S CA -0.916 57.395 58.200 0.185 0.000 0.905 351 S CB 0.921 64.214 63.200 0.156 0.000 1.151 351 S HN 0.205 nan 8.310 nan 0.000 0.510 352 L N 0.642 122.027 121.223 0.270 0.000 2.017 352 L HA 0.020 4.362 4.340 0.004 0.000 0.208 352 L C 2.492 179.531 176.870 0.283 0.000 1.073 352 L CA 1.298 56.292 54.840 0.257 0.000 0.745 352 L CB -0.493 41.771 42.059 0.341 0.000 0.894 352 L HN 0.748 nan 8.230 nan 0.000 0.432 353 I N -0.078 120.649 120.570 0.261 0.000 2.361 353 I HA -0.270 3.902 4.170 0.004 0.000 0.251 353 I C 2.339 178.627 176.117 0.285 0.000 1.133 353 I CA 1.198 62.683 61.300 0.308 0.000 1.413 353 I CB 0.036 38.179 38.000 0.238 0.000 1.073 353 I HN 0.207 nan 8.210 nan 0.000 0.424 354 A N 0.034 122.946 122.820 0.152 0.000 2.238 354 A HA 0.069 4.392 4.320 0.004 0.000 0.208 354 A C 2.020 179.579 177.584 -0.042 0.000 1.177 354 A CA 0.166 52.244 52.037 0.068 0.000 0.804 354 A CB -0.555 18.467 19.000 0.037 0.000 0.823 354 A HN 0.471 nan 8.150 nan 0.000 0.482 355 L N -0.091 121.062 121.223 -0.116 0.000 2.021 355 L HA -0.184 4.158 4.340 0.004 0.000 0.215 355 L C -0.512 176.143 176.870 -0.358 0.000 1.074 355 L CA 1.879 56.535 54.840 -0.306 0.000 0.760 355 L CB -1.279 40.522 42.059 -0.431 0.000 0.889 355 L HN 0.267 nan 8.230 nan 0.000 0.433 356 P HA -0.169 nan 4.420 nan 0.000 0.225 356 P C 1.235 178.415 177.300 -0.200 0.000 1.156 356 P CA 0.908 63.798 63.100 -0.350 0.000 0.787 356 P CB -0.065 31.371 31.700 -0.440 0.000 0.802 357 Y N 1.043 121.204 120.300 -0.233 0.000 2.145 357 Y HA -0.151 4.400 4.550 0.002 0.000 0.286 357 Y C 1.902 177.632 175.900 -0.284 0.000 1.145 357 Y CA 1.573 59.535 58.100 -0.229 0.000 1.148 357 Y CB -1.078 37.224 38.460 -0.262 0.000 0.981 357 Y HN -0.226 nan 8.280 nan 0.000 0.507 358 L N -0.378 120.561 121.223 -0.473 0.000 2.376 358 L HA 0.073 4.415 4.340 0.004 0.000 0.219 358 L C 1.656 178.285 176.870 -0.402 0.000 1.133 358 L CA 0.948 55.430 54.840 -0.597 0.000 0.816 358 L CB -0.725 40.934 42.059 -0.666 0.000 0.933 358 L HN 0.598 nan 8.230 nan 0.000 0.449 359 G N -0.211 108.406 108.800 -0.306 0.000 2.130 359 G HA2 -0.215 3.748 3.960 0.004 0.000 0.216 359 G HA3 -0.215 3.748 3.960 0.004 0.000 0.216 359 G C 0.280 175.091 174.900 -0.147 0.000 0.999 359 G CA 0.264 45.246 45.100 -0.198 0.000 0.686 359 G HN 0.313 nan 8.290 nan 0.000 0.515 360 D N -0.831 119.458 120.400 -0.184 0.000 2.327 360 D HA 0.211 4.854 4.640 0.004 0.000 0.205 360 D C 1.521 177.729 176.300 -0.153 0.000 0.989 360 D CA 1.437 55.367 54.000 -0.117 0.000 0.873 360 D CB 0.826 41.562 40.800 -0.107 0.000 0.955 360 D HN 1.086 nan 8.370 nan 0.000 0.515 361 V N -2.462 117.298 119.914 -0.256 0.000 3.130 361 V HA 0.476 4.598 4.120 0.004 0.000 0.310 361 V C -0.689 175.292 176.094 -0.189 0.000 1.158 361 V CA -1.242 60.934 62.300 -0.205 0.000 1.029 361 V CB 2.670 34.322 31.823 -0.285 0.000 1.057 361 V HN -0.301 nan 8.190 nan 0.000 0.436 362 K N 1.131 121.470 120.400 -0.102 0.000 2.237 362 K HA 0.402 4.725 4.320 0.004 0.000 0.270 362 K C 0.764 177.292 176.600 -0.120 0.000 1.015 362 K CA 0.052 56.286 56.287 -0.087 0.000 0.949 362 K CB 1.924 34.410 32.500 -0.022 0.000 0.976 362 K HN 0.601 nan 8.250 nan 0.000 0.472 363 V N 3.218 123.062 119.914 -0.117 0.000 2.568 363 V HA -0.257 3.866 4.120 0.004 0.000 0.253 363 V C 1.537 177.688 176.094 0.096 0.000 1.072 363 V CA 2.085 64.333 62.300 -0.087 0.000 1.084 363 V CB -0.562 31.245 31.823 -0.028 0.000 0.676 363 V HN 0.799 nan 8.190 nan 0.000 0.469 364 N N 0.079 118.818 118.700 0.066 0.000 2.494 364 N HA -0.090 4.653 4.740 0.004 0.000 0.182 364 N C 0.701 176.277 175.510 0.109 0.000 1.076 364 N CA 0.465 53.566 53.050 0.086 0.000 0.908 364 N CB -0.551 37.966 38.487 0.049 0.000 0.967 364 N HN 0.582 nan 8.380 nan 0.000 0.449 365 D N 3.230 123.710 120.400 0.134 0.000 2.472 365 D HA 0.002 4.644 4.640 0.004 0.000 0.248 365 D C -1.198 175.198 176.300 0.159 0.000 1.174 365 D CA -1.693 52.398 54.000 0.151 0.000 0.883 365 D CB 1.314 42.226 40.800 0.187 0.000 1.149 365 D HN 0.062 nan 8.370 nan 0.000 0.488 366 P HA -0.134 nan 4.420 nan 0.000 0.217 366 P C 1.816 179.121 177.300 0.008 0.000 1.150 366 P CA 0.956 64.083 63.100 0.046 0.000 0.832 366 P CB 0.271 31.985 31.700 0.025 0.000 0.787 367 I N -1.806 118.754 120.570 -0.017 0.000 2.315 367 I HA -0.243 3.929 4.170 0.004 0.000 0.248 367 I C 2.759 178.798 176.117 -0.130 0.000 1.117 367 I CA 1.295 62.487 61.300 -0.181 0.000 1.404 367 I CB -0.842 36.904 38.000 -0.424 0.000 1.071 367 I HN -0.128 nan 8.210 nan 0.000 0.419 368 Y N 1.989 122.308 120.300 0.032 0.000 2.128 368 Y HA -0.290 4.262 4.550 0.004 0.000 0.284 368 Y C 2.692 178.625 175.900 0.056 0.000 1.154 368 Y CA 1.649 59.825 58.100 0.127 0.000 1.149 368 Y CB -0.287 38.248 38.460 0.124 0.000 0.976 368 Y HN 0.126 nan 8.280 nan 0.000 0.505 369 Q N 0.406 120.118 119.800 -0.146 0.000 2.124 369 Q HA -0.175 4.167 4.340 0.004 0.000 0.202 369 Q C 1.862 177.745 176.000 -0.195 0.000 0.977 369 Q CA 1.468 57.146 55.803 -0.210 0.000 0.850 369 Q CB -0.518 28.210 28.738 -0.018 0.000 0.901 369 Q HN 0.588 nan 8.270 nan 0.000 0.429 370 N N 0.046 118.675 118.700 -0.118 0.000 2.120 370 N HA -0.103 4.639 4.740 0.004 0.000 0.188 370 N C 1.801 177.245 175.510 -0.111 0.000 1.024 370 N CA 1.675 54.689 53.050 -0.061 0.000 0.852 370 N CB -0.637 37.833 38.487 -0.029 0.000 1.003 370 N HN 0.212 nan 8.380 nan 0.000 0.424 371 T N 1.059 115.521 114.554 -0.154 0.000 2.746 371 T HA -0.131 4.221 4.350 0.004 0.000 0.267 371 T C 1.927 176.545 174.700 -0.136 0.000 1.039 371 T CA 0.951 63.005 62.100 -0.077 0.000 1.142 371 T CB -0.010 68.871 68.868 0.022 0.000 0.866 371 T HN 0.300 nan 8.240 nan 0.000 0.444 372 R N 1.209 121.497 120.500 -0.354 0.000 2.091 372 R HA -0.111 4.232 4.340 0.004 0.000 0.238 372 R C 2.265 178.449 176.300 -0.193 0.000 1.136 372 R CA 1.512 57.421 56.100 -0.318 0.000 0.959 372 R CB -0.074 29.937 30.300 -0.483 0.000 0.856 372 R HN 0.332 nan 8.270 nan 0.000 0.437 373 K N -0.404 119.880 120.400 -0.193 0.000 2.025 373 K HA -0.169 4.153 4.320 0.004 0.000 0.207 373 K C 1.947 178.276 176.600 -0.452 0.000 1.049 373 K CA 1.628 57.812 56.287 -0.171 0.000 0.933 373 K CB -0.361 32.140 32.500 0.002 0.000 0.714 373 K HN 0.147 nan 8.250 nan 0.000 0.438 374 F N 1.959 121.363 119.950 -0.909 0.000 2.095 374 F HA -0.235 4.291 4.527 -0.002 0.000 0.298 374 F C 1.962 177.393 175.800 -0.616 0.000 1.104 374 F CA 1.564 58.803 58.000 -1.269 0.000 1.232 374 F CB -0.511 37.886 39.000 -1.004 0.000 0.987 374 F HN -0.143 nan 8.300 nan 0.000 0.475 375 V N -2.017 117.536 119.914 -0.601 0.000 2.626 375 V HA -0.209 3.913 4.120 0.004 0.000 0.252 375 V C 1.451 177.227 176.094 -0.530 0.000 1.067 375 V CA 1.269 63.219 62.300 -0.583 0.000 1.081 375 V CB -1.233 30.512 31.823 -0.129 0.000 0.686 375 V HN 0.585 nan 8.190 nan 0.000 0.468 376 W N 3.027 123.938 121.300 -0.648 0.000 1.889 376 W HA 0.623 5.285 4.660 0.004 0.000 0.373 376 W C 0.170 175.910 176.519 -1.298 0.000 0.663 376 W CA 0.431 57.284 57.345 -0.820 0.000 2.177 376 W CB 0.259 29.495 29.460 -0.373 0.000 1.819 376 W HN 0.603 nan 8.180 nan 0.000 0.505 377 S N -1.487 113.289 115.700 -1.541 0.000 2.615 377 S HA 0.239 4.711 4.470 0.004 0.000 0.269 377 S C 0.069 174.232 174.600 -0.728 0.000 1.161 377 S CA -0.671 56.920 58.200 -1.015 0.000 0.817 377 S CB 1.834 64.757 63.200 -0.462 0.000 1.131 377 S HN 0.181 nan 8.310 nan 0.000 0.467 378 E N 0.099 120.149 120.200 -0.249 0.000 2.511 378 E HA 0.021 4.373 4.350 0.004 0.000 0.196 378 E C 0.205 176.753 176.600 -0.087 0.000 1.066 378 E CA 0.319 56.690 56.400 -0.049 0.000 0.871 378 E CB -0.032 29.695 29.700 0.045 0.000 0.863 378 E HN 0.510 nan 8.360 nan 0.000 0.520 379 D N 0.484 120.812 120.400 -0.121 0.000 2.323 379 D HA -0.082 4.560 4.640 0.004 0.000 0.209 379 D C 0.454 176.674 176.300 -0.134 0.000 0.973 379 D CA 0.448 54.456 54.000 0.013 0.000 0.874 379 D CB -0.023 40.960 40.800 0.305 0.000 0.930 379 D HN 0.046 nan 8.370 nan 0.000 0.521 380 N N 1.690 120.084 118.700 -0.509 0.000 2.408 380 N HA 0.046 4.788 4.740 0.004 0.000 0.257 380 N C -1.837 173.468 175.510 -0.343 0.000 1.064 380 N CA -1.713 51.026 53.050 -0.520 0.000 0.952 380 N CB 1.686 39.740 38.487 -0.722 0.000 1.093 380 N HN -0.204 nan 8.380 nan 0.000 0.490 381 P HA -0.082 nan 4.420 nan 0.000 0.225 381 P C -0.174 176.630 177.300 -0.827 0.000 1.148 381 P CA 1.283 64.075 63.100 -0.514 0.000 0.779 381 P CB -0.006 31.358 31.700 -0.561 0.000 0.780 382 Y N -2.397 117.646 120.300 -0.429 0.000 2.681 382 Y HA 0.317 4.869 4.550 0.003 0.000 0.267 382 Y C 0.477 175.710 175.900 -1.112 0.000 1.166 382 Y CA -1.005 56.683 58.100 -0.685 0.000 1.209 382 Y CB -0.380 37.862 38.460 -0.364 0.000 1.161 382 Y HN -0.174 nan 8.280 nan 0.000 0.534 383 F N 1.349 120.681 119.950 -1.030 0.000 2.408 383 F HA 0.605 5.138 4.527 0.010 0.000 0.344 383 F C -1.228 173.945 175.800 -1.044 0.000 1.112 383 F CA -1.370 56.042 58.000 -0.981 0.000 1.096 383 F CB 0.352 38.920 39.000 -0.720 0.000 1.129 383 F HN -0.210 nan 8.300 nan 0.000 0.486 384 F N 4.803 124.124 119.950 -1.049 0.000 2.551 384 F HA 0.513 5.044 4.527 0.007 0.000 0.316 384 F C -0.521 174.705 175.800 -0.956 0.000 1.089 384 F CA -1.176 56.364 58.000 -0.766 0.000 0.915 384 F CB 1.999 40.713 39.000 -0.477 0.000 1.186 384 F HN 0.346 nan 8.300 nan 0.000 0.456 385 K N 1.365 121.548 120.400 -0.361 0.000 2.471 385 K HA 0.794 5.116 4.320 0.004 0.000 0.252 385 K C -0.670 175.888 176.600 -0.069 0.000 0.938 385 K CA -0.414 55.733 56.287 -0.233 0.000 0.796 385 K CB 1.913 34.347 32.500 -0.110 0.000 1.161 385 K HN 0.905 nan 8.250 nan 0.000 0.425 386 G N 0.021 108.812 108.800 -0.015 0.000 3.021 386 G HA2 0.177 4.139 3.960 0.004 0.000 0.290 386 G HA3 0.177 4.139 3.960 0.004 0.000 0.290 386 G C 0.598 175.546 174.900 0.080 0.000 1.291 386 G CA -0.106 45.018 45.100 0.039 0.000 0.834 386 G HN 0.542 nan 8.290 nan 0.000 0.564 387 T N -2.438 112.174 114.554 0.097 0.000 2.915 387 T HA 0.134 4.486 4.350 0.004 0.000 0.269 387 T C 2.150 176.915 174.700 0.108 0.000 1.071 387 T CA 2.037 64.193 62.100 0.094 0.000 1.132 387 T CB -0.087 68.832 68.868 0.085 0.000 0.878 387 T HN 0.866 nan 8.240 nan 0.000 0.479 388 A N 0.746 123.656 122.820 0.150 0.000 2.147 388 A HA 0.693 5.016 4.320 0.004 0.000 0.211 388 A C 1.340 179.032 177.584 0.180 0.000 1.160 388 A CA 0.579 52.712 52.037 0.160 0.000 0.781 388 A CB -0.327 18.812 19.000 0.232 0.000 0.842 388 A HN 1.058 nan 8.150 nan 0.000 0.475 389 G N -0.846 108.077 108.800 0.205 0.000 2.351 389 G HA2 0.438 4.400 3.960 0.004 0.000 0.279 389 G HA3 0.438 4.400 3.960 0.004 0.000 0.279 389 G C -1.416 173.577 174.900 0.155 0.000 1.297 389 G CA -0.132 45.102 45.100 0.223 0.000 0.886 389 G HN 0.776 nan 8.290 nan 0.000 0.493 390 E N -1.398 118.892 120.200 0.150 0.000 2.412 390 E HA 0.756 5.108 4.350 0.004 0.000 0.279 390 E C -0.083 176.418 176.600 -0.164 0.000 0.984 390 E CA -0.611 55.719 56.400 -0.116 0.000 0.788 390 E CB 2.124 31.788 29.700 -0.060 0.000 1.277 390 E HN 2.253 nan 8.360 nan 0.000 0.455 391 G N 0.465 108.819 108.800 -0.744 0.000 2.345 391 G HA2 0.291 4.254 3.960 0.004 0.000 0.285 391 G HA3 0.291 4.254 3.960 0.004 0.000 0.285 391 G C -1.626 172.837 174.900 -0.728 0.000 1.297 391 G CA -0.866 43.751 45.100 -0.805 0.000 0.875 391 G HN 0.498 nan 8.290 nan 0.000 0.506 392 I N 1.063 121.397 120.570 -0.393 0.000 2.460 392 I HA 0.649 4.821 4.170 0.004 0.000 0.298 392 I C 1.102 177.150 176.117 -0.116 0.000 0.989 392 I CA -0.026 61.103 61.300 -0.285 0.000 1.173 392 I CB 1.853 39.752 38.000 -0.169 0.000 1.338 392 I HN 0.843 nan 8.210 nan 0.000 0.456 393 G N 3.023 111.772 108.800 -0.086 0.000 3.387 393 G HA2 0.856 4.819 3.960 0.004 0.000 0.194 393 G HA3 0.856 4.819 3.960 0.004 0.000 0.194 393 G C -0.237 174.531 174.900 -0.221 0.000 1.417 393 G CA -0.146 44.982 45.100 0.048 0.000 0.777 393 G HN 0.914 nan 8.290 nan 0.000 0.721 394 G N -1.586 107.197 108.800 -0.028 0.000 2.317 394 G HA2 0.444 4.407 3.960 0.004 0.000 0.293 394 G HA3 0.444 4.407 3.960 0.004 0.000 0.293 394 G C -2.702 172.031 174.900 -0.278 0.000 1.287 394 G CA 0.308 45.108 45.100 -0.500 0.000 0.850 394 G HN 0.364 nan 8.290 nan 0.000 0.515 395 P HA 0.074 nan 4.420 nan 0.000 0.249 395 P C 0.909 178.271 177.300 0.103 0.000 1.229 395 P CA 0.664 63.737 63.100 -0.045 0.000 0.788 395 P CB 0.195 31.845 31.700 -0.084 0.000 1.072 396 H N 0.971 120.065 119.070 0.039 0.000 2.299 396 H HA -0.018 4.540 4.556 0.004 0.000 0.302 396 H C 1.606 177.043 175.328 0.182 0.000 1.078 396 H CA 1.721 57.854 56.048 0.142 0.000 1.323 396 H CB -0.152 29.757 29.762 0.245 0.000 1.381 396 H HN -0.085 nan 8.280 nan 0.000 0.498 397 I N -0.833 119.899 120.570 0.270 0.000 3.708 397 I HA 0.261 4.433 4.170 0.004 0.000 0.302 397 I C 1.417 177.595 176.117 0.101 0.000 1.255 397 I CA 1.007 62.390 61.300 0.139 0.000 1.362 397 I CB -0.617 37.506 38.000 0.205 0.000 1.100 397 I HN 0.507 nan 8.210 nan 0.000 0.434 398 G N 0.593 109.499 108.800 0.176 0.000 2.512 398 G HA2 -0.208 3.755 3.960 0.004 0.000 0.210 398 G HA3 -0.208 3.755 3.960 0.004 0.000 0.210 398 G C -0.626 174.389 174.900 0.192 0.000 1.295 398 G CA -0.779 44.422 45.100 0.169 0.000 0.934 398 G HN -0.037 nan 8.290 nan 0.000 0.554 399 Y N 2.511 122.770 120.300 -0.069 0.000 2.597 399 Y HA 0.417 4.970 4.550 0.005 0.000 0.336 399 Y C 1.401 176.848 175.900 -0.755 0.000 1.216 399 Y CA 0.476 58.369 58.100 -0.346 0.000 1.463 399 Y CB -0.294 38.051 38.460 -0.191 0.000 1.303 399 Y HN 0.815 nan 8.280 nan 0.000 0.576 403 W N 6.691 127.914 121.300 -0.129 0.000 2.335 403 W HA 0.515 5.177 4.660 0.005 0.000 0.307 403 W C -2.229 174.342 176.519 0.087 0.000 1.117 403 W CA -1.829 55.519 57.345 0.006 0.000 1.228 403 W CB 0.193 29.665 29.460 0.019 0.000 1.240 403 W HN 0.088 nan 8.180 nan 0.000 0.468 411 A N 0.847 123.615 122.820 -0.087 0.000 1.898 411 A HA -0.021 4.302 4.320 0.004 0.000 0.216 411 A C 1.637 179.172 177.584 -0.082 0.000 1.181 411 A CA 1.348 53.308 52.037 -0.129 0.000 0.620 411 A CB -0.674 18.198 19.000 -0.214 0.000 0.819 411 A HN 0.282 nan 8.150 nan 0.000 0.442 412 F N 1.036 120.971 119.950 -0.024 0.000 2.269 412 F HA -0.118 4.410 4.527 0.002 0.000 0.301 412 F C 2.503 178.336 175.800 0.055 0.000 1.082 412 F CA 1.830 59.849 58.000 0.031 0.000 1.360 412 F CB -0.281 38.739 39.000 0.034 0.000 1.041 412 F HN 0.363 nan 8.300 nan 0.000 0.512 413 T N -4.389 110.291 114.554 0.210 0.000 3.092 413 T HA 0.180 4.532 4.350 0.004 0.000 0.258 413 T C 0.670 175.428 174.700 0.096 0.000 1.031 413 T CA -0.054 62.135 62.100 0.148 0.000 0.925 413 T CB -0.198 68.770 68.868 0.167 0.000 1.036 413 T HN 0.027 nan 8.240 nan 0.000 0.544 414 S N 1.066 116.794 115.700 0.048 0.000 2.565 414 S HA 0.240 4.712 4.470 0.004 0.000 0.274 414 S C 0.602 175.211 174.600 0.015 0.000 1.309 414 S CA -0.566 57.637 58.200 0.004 0.000 1.043 414 S CB 0.911 64.084 63.200 -0.044 0.000 0.939 414 S HN 0.515 nan 8.310 nan 0.000 0.504 415 Q N 2.515 122.322 119.800 0.011 0.000 2.189 415 Q HA 0.278 4.620 4.340 0.004 0.000 0.221 415 Q C -0.323 175.674 176.000 -0.004 0.000 0.848 415 Q CA -0.189 55.620 55.803 0.010 0.000 1.007 415 Q CB 0.281 29.032 28.738 0.022 0.000 1.116 415 Q HN 0.567 nan 8.270 nan 0.000 0.481 416 N N 0.537 119.226 118.700 -0.017 0.000 2.430 416 N HA 0.059 4.801 4.740 0.004 0.000 0.290 416 N C -0.599 174.892 175.510 -0.032 0.000 1.063 416 N CA -0.106 52.930 53.050 -0.023 0.000 0.883 416 N CB 1.671 40.141 38.487 -0.028 0.000 1.465 416 N HN -0.124 nan 8.380 nan 0.000 0.493 417 D N 2.758 123.141 120.400 -0.029 0.000 2.144 417 D HA -0.075 4.567 4.640 0.004 0.000 0.199 417 D C 1.714 177.992 176.300 -0.037 0.000 0.984 417 D CA 1.232 55.211 54.000 -0.035 0.000 0.834 417 D CB 0.049 40.831 40.800 -0.031 0.000 0.955 417 D HN 0.698 nan 8.370 nan 0.000 0.465 418 A N 0.755 123.557 122.820 -0.030 0.000 1.930 418 A HA -0.197 4.125 4.320 0.004 0.000 0.217 418 A C 2.112 179.677 177.584 -0.032 0.000 1.175 418 A CA 1.686 53.708 52.037 -0.026 0.000 0.627 418 A CB -0.521 18.468 19.000 -0.017 0.000 0.815 418 A HN 0.282 nan 8.150 nan 0.000 0.443 419 E N -0.043 120.131 120.200 -0.043 0.000 2.077 419 E HA -0.170 4.183 4.350 0.004 0.000 0.193 419 E C 1.869 178.426 176.600 -0.071 0.000 0.989 419 E CA 1.248 57.610 56.400 -0.064 0.000 0.800 419 E CB -0.242 29.406 29.700 -0.086 0.000 0.746 419 E HN 0.653 nan 8.360 nan 0.000 0.452 420 I N 1.171 121.699 120.570 -0.070 0.000 2.163 420 I HA -0.302 3.870 4.170 0.004 0.000 0.243 420 I C 2.785 178.860 176.117 -0.070 0.000 1.085 420 I CA 1.446 62.697 61.300 -0.083 0.000 1.347 420 I CB -0.326 37.623 38.000 -0.086 0.000 1.044 420 I HN 0.128 nan 8.210 nan 0.000 0.408 421 K N 0.554 120.923 120.400 -0.052 0.000 2.057 421 K HA -0.185 4.137 4.320 0.004 0.000 0.207 421 K C 2.071 178.660 176.600 -0.018 0.000 1.049 421 K CA 1.995 58.260 56.287 -0.037 0.000 0.931 421 K CB -0.104 32.378 32.500 -0.030 0.000 0.714 421 K HN 0.235 nan 8.250 nan 0.000 0.440 422 T N 0.571 115.117 114.554 -0.013 0.000 2.720 422 T HA -0.180 4.172 4.350 0.004 0.000 0.268 422 T C 2.034 176.748 174.700 0.023 0.000 1.037 422 T CA 1.489 63.595 62.100 0.010 0.000 1.144 422 T CB -0.432 68.444 68.868 0.013 0.000 0.864 422 T HN 0.375 nan 8.240 nan 0.000 0.444 423 C N 1.092 120.392 119.300 -0.001 0.000 2.446 423 C HA 0.019 4.482 4.460 0.004 0.000 0.277 423 C C 2.673 177.685 174.990 0.036 0.000 1.275 423 C CA -0.054 58.974 59.018 0.018 0.000 1.727 423 C CB -1.171 26.548 27.740 -0.036 0.000 2.010 423 C HN 0.488 nan 8.230 nan 0.000 0.486 424 I N 0.971 121.543 120.570 0.004 0.000 2.226 424 I HA -0.088 4.085 4.170 0.004 0.000 0.245 424 I C 1.559 177.715 176.117 0.065 0.000 1.100 424 I CA 1.365 62.684 61.300 0.032 0.000 1.374 424 I CB -1.289 36.697 38.000 -0.024 0.000 1.057 424 I HN 0.453 nan 8.210 nan 0.000 0.413 430 T N -1.577 112.800 114.554 -0.295 0.000 3.200 430 T HA 0.094 4.447 4.350 0.004 0.000 0.284 430 T C 0.717 175.109 174.700 -0.514 0.000 1.009 430 T CA -0.262 61.485 62.100 -0.588 0.000 0.907 430 T CB 0.258 68.405 68.868 -1.203 0.000 1.120 430 T HN -0.087 nan 8.240 nan 0.000 0.534 431 D N 1.498 121.695 120.400 -0.339 0.000 2.339 431 D HA 0.273 4.916 4.640 0.004 0.000 0.217 431 D C 1.326 177.503 176.300 -0.205 0.000 1.050 431 D CA 0.311 54.080 54.000 -0.386 0.000 0.856 431 D CB -0.183 40.380 40.800 -0.395 0.000 0.922 431 D HN 0.555 nan 8.370 nan 0.000 0.518 432 A N -0.262 122.509 122.820 -0.083 0.000 2.816 432 A HA -0.022 4.301 4.320 0.004 0.000 0.270 432 A C 1.723 179.356 177.584 0.081 0.000 1.413 432 A CA 1.408 53.478 52.037 0.054 0.000 0.866 432 A CB -2.244 16.865 19.000 0.181 0.000 1.032 432 A HN 1.443 nan 8.150 nan 0.000 0.642 433 G N -2.880 105.953 108.800 0.055 0.000 2.168 433 G HA2 -0.211 3.752 3.960 0.004 0.000 0.263 433 G HA3 -0.211 3.752 3.960 0.004 0.000 0.263 433 G C 1.624 176.651 174.900 0.212 0.000 0.977 433 G CA 1.840 47.020 45.100 0.133 0.000 0.659 433 G HN 2.402 nan 8.290 nan 0.000 0.533 434 T N -2.454 112.167 114.554 0.111 0.000 3.023 434 T HA 0.363 4.716 4.350 0.004 0.000 0.266 434 T C 2.560 177.220 174.700 -0.066 0.000 1.093 434 T CA 1.617 63.803 62.100 0.144 0.000 1.129 434 T CB -0.069 68.921 68.868 0.202 0.000 0.899 434 T HN 2.195 nan 8.240 nan 0.000 0.491 435 G N 0.732 109.367 108.800 -0.275 0.000 2.155 435 G HA2 -0.193 3.769 3.960 0.004 0.000 0.257 435 G HA3 -0.193 3.769 3.960 0.004 0.000 0.257 435 G C -0.097 174.138 174.900 -1.108 0.000 0.983 435 G CA 0.359 44.883 45.100 -0.959 0.000 0.676 435 G HN 0.560 nan 8.290 nan 0.000 0.528 439 E N 0.946 121.271 120.200 0.208 0.000 2.015 439 E HA -0.068 4.285 4.350 0.004 0.000 0.191 439 E C 0.216 176.408 176.600 -0.679 0.000 0.991 439 E CA 1.447 57.715 56.400 -0.221 0.000 0.802 439 E CB 0.277 29.765 29.700 -0.354 0.000 0.759 439 E HN 0.411 nan 8.360 nan 0.000 0.447 440 S N -1.332 114.156 115.700 -0.353 0.000 2.607 440 S HA 0.547 5.020 4.470 0.004 0.000 0.273 440 S C -0.912 173.758 174.600 0.116 0.000 1.148 440 S CA -0.904 57.114 58.200 -0.303 0.000 0.833 440 S CB 1.460 64.349 63.200 -0.519 0.000 1.130 440 S HN 0.298 nan 8.310 nan 0.000 0.470 441 F N -0.526 119.470 119.950 0.078 0.000 2.601 441 F HA 0.607 5.136 4.527 0.003 0.000 0.309 441 F C -0.628 175.246 175.800 0.122 0.000 1.089 441 F CA -0.987 57.110 58.000 0.162 0.000 0.940 441 F CB 0.856 39.969 39.000 0.188 0.000 1.273 441 F HN 0.890 nan 8.300 nan 0.000 0.450 442 H N 3.721 122.905 119.070 0.191 0.000 2.764 442 H HA 0.156 4.715 4.556 0.005 0.000 0.341 442 H C 0.892 176.293 175.328 0.121 0.000 1.072 442 H CA 0.673 56.751 56.048 0.049 0.000 1.444 442 H CB 1.795 31.593 29.762 0.059 0.000 1.458 442 H HN 0.975 nan 8.280 nan 0.000 0.572 443 K N 3.151 123.382 120.400 -0.281 0.000 2.281 443 K HA -0.120 4.202 4.320 0.004 0.000 0.203 443 K C 0.214 176.938 176.600 0.206 0.000 1.046 443 K CA 1.529 57.793 56.287 -0.039 0.000 0.938 443 K CB 0.308 32.685 32.500 -0.204 0.000 0.737 443 K HN 0.376 nan 8.250 nan 0.000 0.458 444 N N 0.473 119.425 118.700 0.421 0.000 2.184 444 N HA 0.023 4.765 4.740 0.004 0.000 0.206 444 N C -1.084 174.569 175.510 0.239 0.000 1.151 444 N CA 0.178 53.410 53.050 0.303 0.000 0.878 444 N CB 0.928 39.563 38.487 0.247 0.000 1.014 444 N HN 0.244 nan 8.380 nan 0.000 0.512 445 D N -0.507 120.078 120.400 0.309 0.000 2.266 445 D HA 0.166 4.808 4.640 0.004 0.000 0.218 445 D C -2.446 174.023 176.300 0.281 0.000 1.311 445 D CA -0.969 53.149 54.000 0.198 0.000 0.918 445 D CB 1.375 42.215 40.800 0.065 0.000 1.530 445 D HN -0.175 nan 8.370 nan 0.000 0.514 446 P HA -0.015 nan 4.420 nan 0.000 0.230 446 P C 0.855 178.356 177.300 0.335 0.000 1.158 446 P CA 0.696 63.947 63.100 0.251 0.000 0.769 446 P CB 0.284 31.952 31.700 -0.052 0.000 0.807 447 K N -1.118 119.443 120.400 0.267 0.000 2.439 447 K HA -0.041 4.281 4.320 0.004 0.000 0.197 447 K C 0.781 177.521 176.600 0.233 0.000 1.041 447 K CA 0.342 56.811 56.287 0.303 0.000 0.970 447 K CB -0.355 32.243 32.500 0.165 0.000 0.773 447 K HN 0.042 nan 8.250 nan 0.000 0.479 448 N N 1.195 120.015 118.700 0.201 0.000 2.558 448 N HA 0.080 4.822 4.740 0.004 0.000 0.233 448 N C -1.321 174.312 175.510 0.204 0.000 1.038 448 N CA -0.529 52.569 53.050 0.079 0.000 0.934 448 N CB 0.049 38.571 38.487 0.058 0.000 1.175 448 N HN -0.044 nan 8.380 nan 0.000 0.512 449 F N -0.279 119.692 119.950 0.035 0.000 2.629 449 F HA 0.743 5.273 4.527 0.004 0.000 0.316 449 F C -0.419 175.329 175.800 -0.088 0.000 1.081 449 F CA -1.068 56.940 58.000 0.012 0.000 0.954 449 F CB 0.879 39.886 39.000 0.012 0.000 1.337 449 F HN 0.091 nan 8.300 nan 0.000 0.474 450 T N -0.897 113.755 114.554 0.162 0.000 2.887 450 T HA 0.620 4.972 4.350 0.004 0.000 0.288 450 T C -0.739 174.029 174.700 0.114 0.000 1.021 450 T CA -0.960 61.151 62.100 0.019 0.000 1.000 450 T CB 1.450 70.278 68.868 -0.067 0.000 1.034 450 T HN 0.999 nan 8.240 nan 0.000 0.467 451 R N 1.304 121.831 120.500 0.046 0.000 2.532 451 R HA -0.154 4.188 4.340 0.004 0.000 0.317 451 R C 1.177 177.611 176.300 0.223 0.000 1.026 451 R CA 0.551 56.692 56.100 0.068 0.000 0.846 451 R CB -1.893 28.362 30.300 -0.076 0.000 2.375 451 R HN 1.078 nan 8.270 nan 0.000 0.497 452 S N 0.776 116.627 115.700 0.252 0.000 2.423 452 S HA -0.110 4.362 4.470 0.004 0.000 0.231 452 S C 0.552 175.329 174.600 0.296 0.000 1.014 452 S CA 0.823 59.206 58.200 0.305 0.000 0.965 452 S CB 0.158 63.544 63.200 0.309 0.000 0.785 452 S HN 0.651 nan 8.310 nan 0.000 0.495 453 W N 1.509 122.830 121.300 0.035 0.000 2.485 453 W HA 0.638 5.300 4.660 0.004 0.000 0.297 453 W C -1.969 174.609 176.519 0.099 0.000 0.999 453 W CA -2.608 54.710 57.345 -0.044 0.000 1.512 453 W CB 0.673 30.078 29.460 -0.092 0.000 1.322 453 W HN 0.057 nan 8.180 nan 0.000 0.419 454 F N 5.539 125.516 119.950 0.045 0.000 2.810 454 F HA 0.512 5.041 4.527 0.004 0.000 0.373 454 F C 0.792 176.613 175.800 0.035 0.000 1.174 454 F CA -0.911 57.064 58.000 -0.041 0.000 1.141 454 F CB 0.509 39.504 39.000 -0.008 0.000 1.420 454 F HN 0.398 nan 8.300 nan 0.000 0.518 455 A N 4.713 127.704 122.820 0.285 0.000 1.969 455 A HA -0.147 4.175 4.320 0.004 0.000 0.218 455 A C 1.880 179.594 177.584 0.216 0.000 1.169 455 A CA 1.107 53.280 52.037 0.227 0.000 0.635 455 A CB -0.995 18.122 19.000 0.195 0.000 0.810 455 A HN 0.811 nan 8.150 nan 0.000 0.445 456 W N 1.172 122.458 121.300 -0.023 0.000 2.318 456 W HA -0.219 4.443 4.660 0.003 0.000 0.313 456 W C 1.959 178.348 176.519 -0.218 0.000 1.221 456 W CA 2.167 59.427 57.345 -0.141 0.000 1.266 456 W CB -0.487 28.869 29.460 -0.173 0.000 1.150 456 W HN 0.380 nan 8.180 nan 0.000 0.496 457 Q N 0.014 119.538 119.800 -0.459 0.000 2.119 457 Q HA -0.144 4.198 4.340 0.004 0.000 0.201 457 Q C 1.846 177.789 176.000 -0.094 0.000 0.972 457 Q CA 1.529 57.034 55.803 -0.498 0.000 0.847 457 Q CB -1.064 27.270 28.738 -0.674 0.000 0.903 457 Q HN 0.414 nan 8.270 nan 0.000 0.433 458 N N 0.210 118.926 118.700 0.028 0.000 2.120 458 N HA -0.093 4.649 4.740 0.004 0.000 0.188 458 N C 1.784 177.422 175.510 0.212 0.000 1.024 458 N CA 1.554 54.698 53.050 0.157 0.000 0.852 458 N CB -0.471 38.153 38.487 0.228 0.000 1.003 458 N HN 0.217 nan 8.380 nan 0.000 0.424 459 T N 2.186 116.849 114.554 0.181 0.000 2.684 459 T HA -0.048 4.304 4.350 0.004 0.000 0.267 459 T C 2.147 177.009 174.700 0.269 0.000 1.036 459 T CA 0.734 62.944 62.100 0.184 0.000 1.148 459 T CB -0.324 68.623 68.868 0.132 0.000 0.863 459 T HN 0.147 nan 8.240 nan 0.000 0.436 460 L N -0.303 121.061 121.223 0.235 0.000 2.083 460 L HA -0.061 4.281 4.340 0.004 0.000 0.209 460 L C 2.261 179.340 176.870 0.349 0.000 1.083 460 L CA 1.317 56.330 54.840 0.289 0.000 0.752 460 L CB -0.482 41.645 42.059 0.112 0.000 0.899 460 L HN 0.223 nan 8.230 nan 0.000 0.433 461 F N 0.616 120.648 119.950 0.136 0.000 2.113 461 F HA -0.094 4.435 4.527 0.004 0.000 0.297 461 F C 2.261 178.178 175.800 0.194 0.000 1.103 461 F CA 1.512 59.574 58.000 0.103 0.000 1.248 461 F CB -0.586 38.435 39.000 0.035 0.000 0.999 461 F HN -0.026 nan 8.300 nan 0.000 0.475 462 G N -0.345 108.682 108.800 0.379 0.000 2.440 462 G HA2 -0.345 3.617 3.960 0.004 0.000 0.218 462 G HA3 -0.345 3.617 3.960 0.004 0.000 0.218 462 G C 1.562 176.712 174.900 0.417 0.000 1.154 462 G CA 0.908 46.254 45.100 0.411 0.000 0.767 462 G HN 0.501 nan 8.290 nan 0.000 0.552 463 E N -0.257 120.221 120.200 0.464 0.000 2.085 463 E HA -0.149 4.204 4.350 0.004 0.000 0.194 463 E C 2.373 179.182 176.600 0.348 0.000 0.994 463 E CA 1.008 57.691 56.400 0.473 0.000 0.801 463 E CB -0.201 29.843 29.700 0.572 0.000 0.743 463 E HN 0.329 nan 8.360 nan 0.000 0.453 464 L N 0.937 122.249 121.223 0.147 0.000 2.027 464 L HA -0.156 4.186 4.340 0.004 0.000 0.206 464 L C 2.138 178.839 176.870 -0.282 0.000 1.074 464 L CA 1.429 56.058 54.840 -0.352 0.000 0.745 464 L CB -0.466 41.127 42.059 -0.775 0.000 0.898 464 L HN 0.217 nan 8.230 nan 0.000 0.433 465 I N -0.655 119.739 120.570 -0.294 0.000 2.179 465 I HA -0.237 3.936 4.170 0.004 0.000 0.242 465 I C 2.503 178.474 176.117 -0.242 0.000 1.088 465 I CA 1.175 62.287 61.300 -0.314 0.000 1.357 465 I CB -1.445 36.353 38.000 -0.336 0.000 1.051 465 I HN 0.330 nan 8.210 nan 0.000 0.409 466 L N 1.347 122.498 121.223 -0.120 0.000 2.042 466 L HA -0.215 4.127 4.340 0.004 0.000 0.210 466 L C 2.595 179.439 176.870 -0.043 0.000 1.076 466 L CA 1.965 56.735 54.840 -0.116 0.000 0.749 466 L CB -0.886 41.146 42.059 -0.046 0.000 0.893 466 L HN 0.212 nan 8.230 nan 0.000 0.432 467 K N -0.623 119.796 120.400 0.032 0.000 2.032 467 K HA -0.203 4.119 4.320 0.004 0.000 0.209 467 K C 2.096 178.693 176.600 -0.006 0.000 1.048 467 K CA 2.057 58.386 56.287 0.070 0.000 0.927 467 K CB -0.300 32.313 32.500 0.188 0.000 0.712 467 K HN 0.436 nan 8.250 nan 0.000 0.441 468 L N 0.666 121.843 121.223 -0.076 0.000 2.056 468 L HA -0.156 4.186 4.340 0.004 0.000 0.207 468 L C 2.453 179.265 176.870 -0.097 0.000 1.078 468 L CA 0.702 55.483 54.840 -0.098 0.000 0.749 468 L CB -0.328 41.640 42.059 -0.152 0.000 0.901 468 L HN 0.027 nan 8.230 nan 0.000 0.433 469 V N 0.039 119.875 119.914 -0.130 0.000 2.343 469 V HA -0.255 3.867 4.120 0.004 0.000 0.247 469 V C 2.119 178.174 176.094 -0.066 0.000 1.051 469 V CA 1.777 64.001 62.300 -0.127 0.000 1.036 469 V CB -0.656 31.051 31.823 -0.193 0.000 0.654 469 V HN 0.489 nan 8.190 nan 0.000 0.451 470 N N 0.051 118.727 118.700 -0.040 0.000 2.381 470 N HA -0.116 4.627 4.740 0.004 0.000 0.182 470 N C 1.644 177.153 175.510 -0.002 0.000 1.025 470 N CA 0.863 53.910 53.050 -0.005 0.000 0.888 470 N CB -0.148 38.349 38.487 0.017 0.000 0.965 470 N HN 0.606 nan 8.380 nan 0.000 0.438 471 E N -0.432 119.762 120.200 -0.009 0.000 2.489 471 E HA 0.136 4.488 4.350 0.004 0.000 0.193 471 E C 0.458 177.048 176.600 -0.016 0.000 1.057 471 E CA 0.003 56.400 56.400 -0.005 0.000 0.866 471 E CB 0.152 29.852 29.700 -0.001 0.000 0.916 471 E HN 0.339 nan 8.360 nan 0.000 0.500 472 G N 2.206 110.990 108.800 -0.026 0.000 2.132 472 G HA2 -0.285 3.677 3.960 0.004 0.000 0.228 472 G HA3 -0.285 3.677 3.960 0.004 0.000 0.228 472 G C 0.453 175.328 174.900 -0.041 0.000 1.000 472 G CA 0.067 45.150 45.100 -0.029 0.000 0.693 472 G HN 0.208 nan 8.290 nan 0.000 0.515 473 K N -0.013 120.354 120.400 -0.055 0.000 2.576 473 K HA 0.433 4.755 4.320 0.004 0.000 0.209 473 K C 1.861 178.412 176.600 -0.082 0.000 1.049 473 K CA 0.217 56.466 56.287 -0.063 0.000 1.140 473 K CB 1.149 33.611 32.500 -0.064 0.000 0.871 473 K HN 0.240 nan 8.250 nan 0.000 0.479 474 V N 1.360 121.221 119.914 -0.088 0.000 2.490 474 V HA -0.258 3.864 4.120 0.004 0.000 0.250 474 V C 1.181 177.224 176.094 -0.085 0.000 1.061 474 V CA 2.094 64.331 62.300 -0.106 0.000 1.064 474 V CB -0.058 31.693 31.823 -0.119 0.000 0.670 474 V HN 0.328 nan 8.190 nan 0.000 0.461 475 D N -0.236 120.124 120.400 -0.066 0.000 2.144 475 D HA -0.154 4.488 4.640 0.004 0.000 0.199 475 D C 1.874 178.143 176.300 -0.051 0.000 0.984 475 D CA 1.509 55.477 54.000 -0.053 0.000 0.834 475 D CB -0.318 40.457 40.800 -0.041 0.000 0.955 475 D HN 0.471 nan 8.370 nan 0.000 0.465 476 L N 0.497 121.687 121.223 -0.055 0.000 2.017 476 L HA -0.115 4.227 4.340 0.004 0.000 0.208 476 L C 2.120 178.955 176.870 -0.059 0.000 1.073 476 L CA 1.442 56.251 54.840 -0.053 0.000 0.745 476 L CB -0.489 41.536 42.059 -0.056 0.000 0.894 476 L HN 0.027 nan 8.230 nan 0.000 0.432 477 L N -0.437 120.740 121.223 -0.077 0.000 2.083 477 L HA -0.193 4.149 4.340 0.004 0.000 0.209 477 L C 1.976 178.806 176.870 -0.068 0.000 1.083 477 L CA 1.081 55.871 54.840 -0.084 0.000 0.752 477 L CB -0.756 41.231 42.059 -0.120 0.000 0.899 477 L HN 0.365 nan 8.230 nan 0.000 0.433 478 N N -0.432 118.228 118.700 -0.067 0.000 2.494 478 N HA -0.098 4.645 4.740 0.004 0.000 0.182 478 N C 1.947 177.433 175.510 -0.039 0.000 1.076 478 N CA 1.170 54.187 53.050 -0.055 0.000 0.908 478 N CB -0.064 38.388 38.487 -0.058 0.000 0.967 478 N HN 0.322 nan 8.380 nan 0.000 0.449 479 S N -0.229 115.449 115.700 -0.037 0.000 2.561 479 S HA 0.095 4.567 4.470 0.004 0.000 0.225 479 S C 0.760 175.348 174.600 -0.020 0.000 0.977 479 S CA -0.178 58.006 58.200 -0.026 0.000 0.926 479 S CB -0.336 62.849 63.200 -0.025 0.000 0.769 479 S HN 0.139 nan 8.310 nan 0.000 0.533 480 I N 2.992 123.548 120.570 -0.023 0.000 2.436 480 I HA 0.178 4.351 4.170 0.004 0.000 0.289 480 I C 0.495 176.606 176.117 -0.009 0.000 1.083 480 I CA -0.354 60.938 61.300 -0.013 0.000 1.372 480 I CB 0.570 38.562 38.000 -0.013 0.000 1.408 480 I HN 0.244 nan 8.210 nan 0.000 0.516 481 Q N 0.000 119.798 119.800 -0.003 0.000 2.315 481 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 481 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 481 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 481 Q HN 0.000 nan 8.270 nan 0.000 0.481