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 1ohc_1_A DATA FIRST_RESID 42 DATA SEQUENCE RDPQDDVYLD ITDRLCFAIL YSRPKSASNV HYFSIDNELE YENFYADFGP DATA SEQUENCE LNLAMVYRYC CKINKKLKSI TMLRKKIVHF TGSDQRKQAN AAFLVGCYMV DATA SEQUENCE IYLGRTPEEA YRILIFGETS YIPFRDAAYG SCNFYITLLD CFHAVKKAMQ DATA SEQUENCE YGFLNFNSFN LDEYEHYEKA ENGDLNWIIP DRFIAFCGPH SRARLESGYH DATA SEQUENCE QHSPETYIQY FKNHNVTTII RLNKRMYDAK RFTDAGFDHH DLFFADGSTP DATA SEQUENCE TDAIVKEFLD ICENAEGAIA VHCKAGLGRT GTLIACYIMK HYRMTAAETI DATA SEQUENCE AWVRICRPGS VIGPQQQFLV MKQTNLWLEG DYFRQKLKG 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 42 R HA 0.000 nan 4.340 nan 0.000 0.208 42 R C 0.000 176.130 176.300 -0.283 0.000 0.893 42 R CA 0.000 55.966 56.100 -0.224 0.000 0.921 42 R CB 0.000 30.257 30.300 -0.072 0.000 0.687 43 D N 0.524 120.592 120.400 -0.554 0.000 2.812 43 D HA 0.541 5.176 4.640 -0.008 0.000 0.210 43 D C -2.705 173.434 176.300 -0.269 0.000 1.260 43 D CA -0.447 53.382 54.000 -0.286 0.000 0.817 43 D CB 2.038 42.697 40.800 -0.236 0.000 1.694 43 D HN -0.035 nan 8.370 nan 0.000 0.530 44 P HA -0.124 nan 4.420 nan 0.000 0.261 44 P C 0.745 178.035 177.300 -0.016 0.000 1.297 44 P CA 0.888 64.005 63.100 0.030 0.000 0.757 44 P CB -0.199 31.523 31.700 0.036 0.000 1.149 45 Q N -0.963 118.780 119.800 -0.095 0.000 2.394 45 Q HA 0.028 4.363 4.340 -0.008 0.000 0.218 45 Q C 0.918 176.857 176.000 -0.101 0.000 0.907 45 Q CA 0.305 56.058 55.803 -0.083 0.000 0.919 45 Q CB -0.356 28.320 28.738 -0.103 0.000 1.051 45 Q HN 0.054 nan 8.270 nan 0.000 0.538 46 D N 1.676 121.952 120.400 -0.206 0.000 2.324 46 D HA 0.032 4.667 4.640 -0.008 0.000 0.235 46 D C -0.588 175.729 176.300 0.029 0.000 1.095 46 D CA 0.219 54.098 54.000 -0.202 0.000 0.871 46 D CB 0.017 40.501 40.800 -0.526 0.000 0.906 46 D HN 0.273 nan 8.370 nan 0.000 0.522 47 D N 0.534 120.983 120.400 0.081 0.000 2.423 47 D HA 0.136 4.771 4.640 -0.008 0.000 0.238 47 D C -0.169 176.136 176.300 0.008 0.000 1.142 47 D CA 0.289 54.340 54.000 0.084 0.000 0.884 47 D CB 1.606 42.450 40.800 0.073 0.000 1.199 47 D HN -0.201 nan 8.370 nan 0.000 0.438 48 V N 2.628 122.469 119.914 -0.121 0.000 2.891 48 V HA 0.373 4.488 4.120 -0.008 0.000 0.304 48 V C -1.923 174.028 176.094 -0.238 0.000 1.171 48 V CA -0.615 61.638 62.300 -0.080 0.000 0.943 48 V CB 1.349 33.136 31.823 -0.059 0.000 1.037 48 V HN 0.446 nan 8.190 nan 0.000 0.427 49 Y N 5.972 126.269 120.300 -0.005 0.000 2.341 49 Y HA 0.762 5.307 4.550 -0.008 0.000 0.338 49 Y C -0.143 175.800 175.900 0.071 0.000 0.965 49 Y CA -0.701 57.404 58.100 0.008 0.000 1.108 49 Y CB 2.011 40.487 38.460 0.026 0.000 1.180 49 Y HN 0.478 nan 8.280 nan 0.000 0.458 50 L N 3.721 125.080 121.223 0.225 0.000 2.381 50 L HA 0.470 4.805 4.340 -0.008 0.000 0.274 50 L C -1.034 175.989 176.870 0.255 0.000 0.988 50 L CA -0.865 54.136 54.840 0.269 0.000 0.824 50 L CB 1.813 44.063 42.059 0.318 0.000 1.263 50 L HN 0.559 nan 8.230 nan 0.000 0.410 51 D N 2.293 122.816 120.400 0.205 0.000 2.350 51 D HA 0.233 4.868 4.640 -0.008 0.000 0.249 51 D C 0.655 177.038 176.300 0.138 0.000 1.119 51 D CA -0.196 53.896 54.000 0.153 0.000 0.886 51 D CB 1.700 42.562 40.800 0.102 0.000 1.195 51 D HN 0.272 nan 8.370 nan 0.000 0.437 52 I N 0.447 121.102 120.570 0.142 0.000 3.132 52 I HA 0.046 4.211 4.170 -0.008 0.000 0.255 52 I C 1.291 177.463 176.117 0.093 0.000 1.118 52 I CA 0.807 62.183 61.300 0.126 0.000 1.463 52 I CB -0.946 37.154 38.000 0.167 0.000 1.356 52 I HN 0.495 nan 8.210 nan 0.000 0.463 53 T N -1.633 112.979 114.554 0.097 0.000 2.742 53 T HA 0.239 4.584 4.350 -0.008 0.000 0.282 53 T C 0.673 175.409 174.700 0.061 0.000 1.025 53 T CA -0.356 61.788 62.100 0.074 0.000 1.020 53 T CB 1.873 70.793 68.868 0.087 0.000 1.317 53 T HN 0.207 nan 8.240 nan 0.000 0.538 54 D N -0.007 120.420 120.400 0.046 0.000 2.219 54 D HA -0.113 4.522 4.640 -0.008 0.000 0.205 54 D C 1.537 177.861 176.300 0.040 0.000 0.970 54 D CA 0.768 54.790 54.000 0.037 0.000 0.851 54 D CB 0.060 40.876 40.800 0.026 0.000 0.943 54 D HN 0.525 nan 8.370 nan 0.000 0.488 55 R N -0.876 119.652 120.500 0.046 0.000 2.307 55 R HA 0.262 4.597 4.340 -0.008 0.000 0.200 55 R C 0.090 176.427 176.300 0.061 0.000 0.893 55 R CA -0.432 55.694 56.100 0.043 0.000 1.042 55 R CB 0.757 31.076 30.300 0.031 0.000 1.059 55 R HN 0.089 nan 8.270 nan 0.000 0.530 56 L N 0.353 121.624 121.223 0.081 0.000 2.307 56 L HA 0.411 4.746 4.340 -0.008 0.000 0.284 56 L C -1.046 175.912 176.870 0.147 0.000 1.023 56 L CA -0.484 54.424 54.840 0.113 0.000 0.810 56 L CB 1.722 43.844 42.059 0.105 0.000 1.231 56 L HN -0.024 nan 8.230 nan 0.000 0.423 57 C N 4.601 124.009 119.300 0.179 0.000 2.707 57 C HA 0.671 5.126 4.460 -0.008 0.000 0.313 57 C C -1.078 174.091 174.990 0.297 0.000 1.209 57 C CA -0.796 58.349 59.018 0.212 0.000 1.635 57 C CB 1.229 29.068 27.740 0.166 0.000 2.206 57 C HN 0.723 nan 8.230 nan 0.000 0.485 58 F N 3.975 123.991 119.950 0.110 0.000 2.467 58 F HA 0.756 5.278 4.527 -0.008 0.000 0.336 58 F C -0.126 175.662 175.800 -0.020 0.000 1.123 58 F CA -0.811 57.208 58.000 0.032 0.000 0.964 58 F CB 1.258 40.290 39.000 0.054 0.000 1.136 58 F HN 0.870 nan 8.300 nan 0.000 0.447 59 A N 7.110 129.491 122.820 -0.731 0.000 2.393 59 A HA 0.766 5.081 4.320 -0.008 0.000 0.306 59 A C -1.329 175.774 177.584 -0.802 0.000 1.050 59 A CA -0.643 50.938 52.037 -0.761 0.000 0.724 59 A CB 0.995 19.606 19.000 -0.649 0.000 1.248 59 A HN 0.655 nan 8.150 nan 0.000 0.424 60 I N 3.696 123.869 120.570 -0.661 0.000 2.388 60 I HA 0.255 4.420 4.170 -0.008 0.000 0.281 60 I C -0.991 174.903 176.117 -0.372 0.000 1.046 60 I CA -0.094 60.917 61.300 -0.482 0.000 1.187 60 I CB 0.655 38.435 38.000 -0.366 0.000 1.351 60 I HN 0.462 nan 8.210 nan 0.000 0.472 61 L N 5.607 126.642 121.223 -0.312 0.000 2.295 61 L HA 0.349 4.684 4.340 -0.008 0.000 0.285 61 L C -0.257 176.473 176.870 -0.233 0.000 1.035 61 L CA -0.646 54.074 54.840 -0.200 0.000 0.806 61 L CB 1.152 43.121 42.059 -0.149 0.000 1.214 61 L HN 0.475 nan 8.230 nan 0.000 0.426 62 Y N 0.591 120.847 120.300 -0.074 0.000 2.571 62 Y HA 0.145 4.690 4.550 -0.008 0.000 0.275 62 Y C 1.073 176.947 175.900 -0.043 0.000 1.179 62 Y CA -0.312 57.757 58.100 -0.052 0.000 1.242 62 Y CB 0.437 38.862 38.460 -0.058 0.000 1.126 62 Y HN 0.718 nan 8.280 nan 0.000 0.524 63 S N -1.241 114.488 115.700 0.048 0.000 2.880 63 S HA 0.548 5.013 4.470 -0.008 0.000 0.308 63 S C -0.886 173.681 174.600 -0.055 0.000 1.195 63 S CA -1.300 56.904 58.200 0.007 0.000 0.866 63 S CB 1.519 64.724 63.200 0.008 0.000 1.254 63 S HN 0.072 nan 8.310 nan 0.000 0.571 64 R N 1.943 122.396 120.500 -0.077 0.000 2.316 64 R HA 0.492 4.827 4.340 -0.008 0.000 0.314 64 R C -2.743 173.409 176.300 -0.246 0.000 1.069 64 R CA -1.299 54.718 56.100 -0.139 0.000 0.959 64 R CB -0.270 29.966 30.300 -0.105 0.000 0.987 64 R HN 0.426 nan 8.270 nan 0.000 0.446 65 P HA -0.005 nan 4.420 nan 0.000 0.266 65 P C -0.926 176.015 177.300 -0.598 0.000 1.215 65 P CA -0.010 62.661 63.100 -0.716 0.000 0.763 65 P CB 0.629 31.535 31.700 -1.323 0.000 0.806 66 K N 2.218 122.367 120.400 -0.419 0.000 2.180 66 K HA 0.310 4.625 4.320 -0.008 0.000 0.251 66 K C 0.584 176.983 176.600 -0.335 0.000 1.014 66 K CA -0.357 55.775 56.287 -0.259 0.000 0.913 66 K CB 0.419 32.855 32.500 -0.107 0.000 1.008 66 K HN 0.578 nan 8.250 nan 0.000 0.490 67 S N 0.445 116.056 115.700 -0.148 0.000 2.768 67 S HA 0.863 5.328 4.470 -0.008 0.000 0.300 67 S C -1.028 173.615 174.600 0.071 0.000 1.122 67 S CA -0.399 57.779 58.200 -0.038 0.000 0.995 67 S CB 1.755 64.936 63.200 -0.031 0.000 1.195 67 S HN 0.805 nan 8.310 nan 0.000 0.547 68 A N 0.112 122.999 122.820 0.113 0.000 2.590 68 A HA 0.592 4.907 4.320 -0.008 0.000 0.294 68 A C 0.441 178.077 177.584 0.087 0.000 1.046 68 A CA -0.059 52.031 52.037 0.090 0.000 0.684 68 A CB 0.295 19.357 19.000 0.103 0.000 1.279 68 A HN 1.628 nan 8.150 nan 0.000 0.415 69 S N 0.584 116.320 115.700 0.060 0.000 2.453 69 S HA -0.093 4.372 4.470 -0.008 0.000 0.231 69 S C 0.737 175.373 174.600 0.060 0.000 1.005 69 S CA 1.475 59.709 58.200 0.057 0.000 0.949 69 S CB -0.336 62.887 63.200 0.038 0.000 0.774 69 S HN 1.274 nan 8.310 nan 0.000 0.510 70 N N 0.626 119.360 118.700 0.056 0.000 2.351 70 N HA 0.212 4.947 4.740 -0.008 0.000 0.254 70 N C -0.817 174.725 175.510 0.053 0.000 1.241 70 N CA -0.346 52.733 53.050 0.049 0.000 0.883 70 N CB 0.545 39.050 38.487 0.030 0.000 1.202 70 N HN 0.284 nan 8.380 nan 0.000 0.512 71 V N 0.936 120.895 119.914 0.076 0.000 2.638 71 V HA 0.305 4.420 4.120 -0.008 0.000 0.306 71 V C -1.210 174.950 176.094 0.111 0.000 1.052 71 V CA -0.862 61.464 62.300 0.042 0.000 0.885 71 V CB 1.593 33.417 31.823 0.002 0.000 0.999 71 V HN 0.408 nan 8.190 nan 0.000 0.424 72 H N 3.825 122.891 119.070 -0.006 0.000 2.511 72 H HA 0.629 5.180 4.556 -0.008 0.000 0.328 72 H C -1.607 173.778 175.328 0.094 0.000 1.044 72 H CA -0.348 55.760 56.048 0.099 0.000 1.212 72 H CB 0.905 30.728 29.762 0.102 0.000 1.428 72 H HN 0.554 nan 8.280 nan 0.000 0.483 73 Y N 5.495 125.598 120.300 -0.328 0.000 2.361 73 Y HA 0.359 4.904 4.550 -0.009 0.000 0.332 73 Y C -0.689 175.198 175.900 -0.021 0.000 1.101 73 Y CA -0.648 57.386 58.100 -0.111 0.000 1.137 73 Y CB 1.161 39.509 38.460 -0.186 0.000 1.207 73 Y HN 0.637 nan 8.280 nan 0.000 0.463 74 F N 0.116 120.311 119.950 0.409 0.000 2.650 74 F HA 0.698 5.220 4.527 -0.008 0.000 0.310 74 F C -1.286 174.653 175.800 0.233 0.000 1.112 74 F CA -0.898 57.290 58.000 0.313 0.000 0.986 74 F CB 1.381 40.508 39.000 0.212 0.000 1.285 74 F HN 0.310 nan 8.300 nan 0.000 0.440 75 S N 2.443 118.039 115.700 -0.173 0.000 2.568 75 S HA 0.738 5.203 4.470 -0.008 0.000 0.293 75 S C -0.190 174.392 174.600 -0.030 0.000 1.089 75 S CA -0.464 57.434 58.200 -0.503 0.000 0.945 75 S CB 1.478 64.021 63.200 -1.094 0.000 1.077 75 S HN 1.024 nan 8.310 nan 0.000 0.485 76 I N 0.413 120.996 120.570 0.023 0.000 4.147 76 I HA 0.549 4.714 4.170 -0.008 0.000 0.329 76 I C 0.791 176.951 176.117 0.072 0.000 1.424 76 I CA 0.036 61.409 61.300 0.122 0.000 1.127 76 I CB 0.014 38.131 38.000 0.194 0.000 1.128 76 I HN 0.359 nan 8.210 nan 0.000 0.417 77 D N 2.299 122.698 120.400 -0.002 0.000 2.190 77 D HA -0.187 4.448 4.640 -0.008 0.000 0.200 77 D C 0.885 177.207 176.300 0.035 0.000 0.992 77 D CA 1.666 55.671 54.000 0.008 0.000 0.854 77 D CB -0.303 40.462 40.800 -0.059 0.000 0.936 77 D HN 0.631 nan 8.370 nan 0.000 0.462 78 N N -0.842 117.878 118.700 0.034 0.000 2.282 78 N HA 0.133 4.868 4.740 -0.008 0.000 0.240 78 N C 0.795 176.343 175.510 0.063 0.000 1.182 78 N CA -0.095 52.984 53.050 0.047 0.000 0.874 78 N CB 1.116 39.627 38.487 0.040 0.000 1.126 78 N HN 0.047 nan 8.380 nan 0.000 0.516 79 E N 0.257 120.505 120.200 0.080 0.000 2.399 79 E HA 0.250 4.595 4.350 -0.008 0.000 0.206 79 E C -0.398 176.261 176.600 0.100 0.000 0.812 79 E CA 0.245 56.699 56.400 0.090 0.000 1.138 79 E CB 0.723 30.488 29.700 0.109 0.000 1.140 79 E HN 0.127 nan 8.360 nan 0.000 0.536 80 L N 2.782 124.073 121.223 0.115 0.000 2.408 80 L HA 0.442 4.777 4.340 -0.008 0.000 0.257 80 L C -1.005 175.947 176.870 0.136 0.000 1.053 80 L CA -0.354 54.563 54.840 0.129 0.000 0.922 80 L CB 1.320 43.467 42.059 0.147 0.000 1.261 80 L HN -0.000 nan 8.230 nan 0.000 0.458 81 E N 1.096 121.369 120.200 0.122 0.000 2.204 81 E HA 0.268 4.613 4.350 -0.008 0.000 0.276 81 E C -1.252 175.442 176.600 0.156 0.000 0.974 81 E CA -0.922 55.559 56.400 0.135 0.000 0.815 81 E CB 2.342 32.097 29.700 0.093 0.000 1.119 81 E HN 0.242 nan 8.360 nan 0.000 0.393 82 Y N 2.238 122.569 120.300 0.053 0.000 2.335 82 Y HA 0.025 4.570 4.550 -0.008 0.000 0.331 82 Y C -0.136 175.760 175.900 -0.005 0.000 1.094 82 Y CA -0.355 57.761 58.100 0.026 0.000 1.253 82 Y CB 0.756 39.236 38.460 0.035 0.000 1.203 82 Y HN 0.356 nan 8.280 nan 0.000 0.508 83 E N 5.793 125.616 120.200 -0.629 0.000 1.993 83 E HA 0.086 4.431 4.350 -0.008 0.000 0.271 83 E C -0.747 175.290 176.600 -0.939 0.000 1.008 83 E CA -0.411 55.649 56.400 -0.568 0.000 0.814 83 E CB -0.317 29.127 29.700 -0.426 0.000 1.098 83 E HN 0.747 nan 8.360 nan 0.000 0.407 84 N N 0.341 118.702 118.700 -0.565 0.000 2.503 84 N HA 0.145 4.880 4.740 -0.008 0.000 0.267 84 N C 0.062 175.376 175.510 -0.327 0.000 1.214 84 N CA -0.384 52.503 53.050 -0.273 0.000 0.959 84 N CB 0.687 39.268 38.487 0.157 0.000 1.142 84 N HN 0.081 nan 8.380 nan 0.000 0.455 85 F N -0.788 119.172 119.950 0.016 0.000 2.208 85 F HA 0.165 4.686 4.527 -0.010 0.000 0.282 85 F C 1.158 177.014 175.800 0.095 0.000 1.071 85 F CA 0.670 58.691 58.000 0.035 0.000 1.228 85 F CB -0.248 38.769 39.000 0.028 0.000 1.088 85 F HN 0.519 nan 8.300 nan 0.000 0.512 86 Y N -1.036 119.327 120.300 0.106 0.000 2.560 86 Y HA 0.553 5.098 4.550 -0.009 0.000 0.101 86 Y C 1.662 177.580 175.900 0.030 0.000 0.908 86 Y CA -0.084 57.981 58.100 -0.059 0.000 1.810 86 Y CB -0.477 37.764 38.460 -0.364 0.000 1.135 86 Y HN -0.218 nan 8.280 nan 0.000 0.244 87 A N 0.503 123.365 122.820 0.070 0.000 2.218 87 A HA 0.117 4.432 4.320 -0.008 0.000 0.209 87 A C 0.013 177.736 177.584 0.233 0.000 1.168 87 A CA 0.437 52.512 52.037 0.063 0.000 0.804 87 A CB -1.252 17.805 19.000 0.094 0.000 0.834 87 A HN 0.604 nan 8.150 nan 0.000 0.482 88 D N -0.238 120.303 120.400 0.236 0.000 2.423 88 D HA 0.140 4.775 4.640 -0.008 0.000 0.238 88 D C 0.117 176.576 176.300 0.266 0.000 1.142 88 D CA 0.117 54.222 54.000 0.175 0.000 0.884 88 D CB 0.334 41.255 40.800 0.201 0.000 1.199 88 D HN 0.473 nan 8.370 nan 0.000 0.438 89 F N -2.016 117.899 119.950 -0.059 0.000 2.880 89 F HA 0.594 5.116 4.527 -0.008 0.000 0.328 89 F C 0.408 175.744 175.800 -0.774 0.000 1.146 89 F CA -0.134 57.774 58.000 -0.154 0.000 1.135 89 F CB 0.721 39.742 39.000 0.035 0.000 1.151 89 F HN 0.727 nan 8.300 nan 0.000 0.523 90 G N 0.549 108.261 108.800 -1.814 0.000 2.343 90 G HA2 0.312 4.267 3.960 -0.008 0.000 0.289 90 G HA3 0.312 4.267 3.960 -0.008 0.000 0.289 90 G C -3.393 170.529 174.900 -1.629 0.000 1.295 90 G CA -0.697 43.306 45.100 -1.829 0.000 0.869 90 G HN -0.062 nan 8.290 nan 0.000 0.522 91 P HA 0.417 nan 4.420 nan 0.000 0.274 91 P C 0.214 177.073 177.300 -0.735 0.000 1.256 91 P CA -0.348 61.730 63.100 -1.703 0.000 0.795 91 P CB 0.823 31.259 31.700 -2.107 0.000 1.038 92 L N 1.347 122.357 121.223 -0.356 0.000 2.461 92 L HA 0.055 4.390 4.340 -0.008 0.000 0.272 92 L C 1.476 178.448 176.870 0.170 0.000 1.197 92 L CA -0.273 54.640 54.840 0.121 0.000 0.836 92 L CB -0.476 41.756 42.059 0.289 0.000 1.105 92 L HN 0.521 nan 8.230 nan 0.000 0.477 93 N N 2.069 120.886 118.700 0.195 0.000 2.317 93 N HA 0.072 4.807 4.740 -0.008 0.000 0.245 93 N C 0.749 176.332 175.510 0.121 0.000 1.294 93 N CA -0.453 52.699 53.050 0.169 0.000 0.924 93 N CB 0.551 39.195 38.487 0.262 0.000 1.186 93 N HN 0.544 nan 8.380 nan 0.000 0.495 94 L N -1.085 120.130 121.223 -0.014 0.000 2.079 94 L HA -0.216 4.119 4.340 -0.008 0.000 0.210 94 L C 2.421 179.174 176.870 -0.195 0.000 1.081 94 L CA 1.762 56.536 54.840 -0.110 0.000 0.752 94 L CB -0.870 41.038 42.059 -0.251 0.000 0.896 94 L HN 0.834 nan 8.230 nan 0.000 0.433 95 A N 0.004 122.631 122.820 -0.322 0.000 1.865 95 A HA -0.280 4.035 4.320 -0.008 0.000 0.217 95 A C 2.259 179.917 177.584 0.124 0.000 1.191 95 A CA 2.051 54.066 52.037 -0.037 0.000 0.623 95 A CB -0.533 18.521 19.000 0.089 0.000 0.826 95 A HN 0.348 nan 8.150 nan 0.000 0.444 96 M N -0.764 118.922 119.600 0.142 0.000 2.117 96 M HA -0.141 4.334 4.480 -0.008 0.000 0.262 96 M C 2.125 178.539 176.300 0.189 0.000 1.065 96 M CA 1.405 56.809 55.300 0.174 0.000 1.114 96 M CB -0.508 32.203 32.600 0.184 0.000 1.361 96 M HN 0.267 nan 8.290 nan 0.000 0.408 97 V N -0.539 119.496 119.914 0.201 0.000 2.287 97 V HA -0.308 3.807 4.120 -0.008 0.000 0.248 97 V C 2.150 178.409 176.094 0.274 0.000 1.053 97 V CA 2.133 64.577 62.300 0.240 0.000 1.027 97 V CB -0.920 31.069 31.823 0.276 0.000 0.646 97 V HN 0.453 nan 8.190 nan 0.000 0.447 98 Y N 0.998 121.261 120.300 -0.061 0.000 2.224 98 Y HA -0.209 4.336 4.550 -0.007 0.000 0.289 98 Y C 2.692 178.507 175.900 -0.142 0.000 1.146 98 Y CA 1.718 59.558 58.100 -0.432 0.000 1.182 98 Y CB -0.200 37.634 38.460 -1.043 0.000 0.983 98 Y HN 0.078 nan 8.280 nan 0.000 0.524 99 R N -1.229 119.292 120.500 0.035 0.000 2.081 99 R HA -0.224 4.111 4.340 -0.008 0.000 0.235 99 R C 2.121 178.373 176.300 -0.080 0.000 1.131 99 R CA 1.800 57.884 56.100 -0.027 0.000 0.960 99 R CB -0.815 29.541 30.300 0.094 0.000 0.856 99 R HN 0.492 nan 8.270 nan 0.000 0.436 100 Y N 0.781 121.026 120.300 -0.092 0.000 2.097 100 Y HA -0.321 4.224 4.550 -0.009 0.000 0.282 100 Y C 2.309 178.090 175.900 -0.197 0.000 1.152 100 Y CA 1.335 59.365 58.100 -0.115 0.000 1.136 100 Y CB -0.573 37.858 38.460 -0.050 0.000 0.975 100 Y HN 0.046 nan 8.280 nan 0.000 0.498 101 C N -0.665 118.542 119.300 -0.155 0.000 2.413 101 C HA -0.241 4.214 4.460 -0.008 0.000 0.277 101 C C 3.009 177.695 174.990 -0.507 0.000 1.265 101 C CA 1.131 59.976 59.018 -0.288 0.000 1.752 101 C CB -1.859 25.885 27.740 0.006 0.000 1.998 101 C HN 0.783 nan 8.230 nan 0.000 0.489 102 C N 0.043 119.044 119.300 -0.498 0.000 2.440 102 C HA -0.090 4.365 4.460 -0.008 0.000 0.278 102 C C 2.754 177.506 174.990 -0.396 0.000 1.295 102 C CA 0.955 59.705 59.018 -0.447 0.000 1.738 102 C CB -1.105 26.369 27.740 -0.444 0.000 1.987 102 C HN 0.632 nan 8.230 nan 0.000 0.492 103 K N 0.573 120.714 120.400 -0.432 0.000 2.097 103 K HA -0.093 4.222 4.320 -0.008 0.000 0.205 103 K C 1.857 178.097 176.600 -0.599 0.000 1.050 103 K CA 1.164 57.171 56.287 -0.467 0.000 0.938 103 K CB -0.060 32.163 32.500 -0.462 0.000 0.718 103 K HN 0.310 nan 8.250 nan 0.000 0.442 104 I N 2.008 122.126 120.570 -0.753 0.000 2.163 104 I HA -0.267 3.898 4.170 -0.008 0.000 0.240 104 I C 1.899 177.715 176.117 -0.501 0.000 1.081 104 I CA 1.276 62.119 61.300 -0.763 0.000 1.353 104 I CB -1.384 35.903 38.000 -1.189 0.000 1.054 104 I HN 0.250 nan 8.210 nan 0.000 0.407 105 N N 1.201 119.646 118.700 -0.425 0.000 2.061 105 N HA -0.248 4.487 4.740 -0.008 0.000 0.193 105 N C 1.837 177.217 175.510 -0.218 0.000 1.030 105 N CA 1.445 54.344 53.050 -0.251 0.000 0.856 105 N CB -0.313 38.036 38.487 -0.230 0.000 1.023 105 N HN 0.295 nan 8.380 nan 0.000 0.424 106 K N 1.778 122.027 120.400 -0.251 0.000 2.009 106 K HA -0.078 4.237 4.320 -0.008 0.000 0.210 106 K C 1.775 178.244 176.600 -0.218 0.000 1.049 106 K CA 1.502 57.666 56.287 -0.206 0.000 0.929 106 K CB -0.159 32.214 32.500 -0.211 0.000 0.714 106 K HN 0.062 nan 8.250 nan 0.000 0.440 107 K N 0.137 120.363 120.400 -0.291 0.000 2.097 107 K HA -0.066 4.249 4.320 -0.008 0.000 0.206 107 K C 2.064 178.542 176.600 -0.203 0.000 1.049 107 K CA 1.603 57.719 56.287 -0.286 0.000 0.933 107 K CB -0.209 32.065 32.500 -0.376 0.000 0.717 107 K HN 0.151 nan 8.250 nan 0.000 0.442 108 L N 0.668 121.783 121.223 -0.180 0.000 2.275 108 L HA -0.176 4.159 4.340 -0.008 0.000 0.215 108 L C 1.953 178.773 176.870 -0.084 0.000 1.119 108 L CA 1.204 55.978 54.840 -0.110 0.000 0.790 108 L CB -0.160 41.849 42.059 -0.083 0.000 0.919 108 L HN 0.115 nan 8.230 nan 0.000 0.443 109 K N -0.194 120.149 120.400 -0.095 0.000 2.262 109 K HA 0.010 4.325 4.320 -0.008 0.000 0.200 109 K C 1.001 177.559 176.600 -0.069 0.000 1.049 109 K CA 0.237 56.482 56.287 -0.069 0.000 0.979 109 K CB 0.136 32.597 32.500 -0.065 0.000 0.773 109 K HN 0.242 nan 8.250 nan 0.000 0.474 110 S N 0.788 116.433 115.700 -0.093 0.000 2.546 110 S HA 0.029 4.494 4.470 -0.008 0.000 0.290 110 S C 1.121 175.682 174.600 -0.065 0.000 1.290 110 S CA -0.250 57.900 58.200 -0.084 0.000 1.069 110 S CB 0.288 63.420 63.200 -0.112 0.000 0.846 110 S HN 0.130 nan 8.310 nan 0.000 0.495 111 I N 2.447 122.988 120.570 -0.048 0.000 2.614 111 I HA -0.131 4.034 4.170 -0.008 0.000 0.258 111 I C 2.212 178.309 176.117 -0.033 0.000 1.189 111 I CA 0.980 62.260 61.300 -0.034 0.000 1.462 111 I CB -0.707 37.278 38.000 -0.025 0.000 1.092 111 I HN 0.700 nan 8.210 nan 0.000 0.442 112 T N 0.364 114.893 114.554 -0.041 0.000 3.035 112 T HA 0.016 4.361 4.350 -0.008 0.000 0.268 112 T C 1.400 176.077 174.700 -0.038 0.000 1.109 112 T CA 1.062 63.141 62.100 -0.035 0.000 1.119 112 T CB -0.032 68.813 68.868 -0.038 0.000 0.900 112 T HN 0.302 nan 8.240 nan 0.000 0.503 113 M N 0.568 120.134 119.600 -0.056 0.000 2.511 113 M HA 0.364 4.839 4.480 -0.008 0.000 0.387 113 M C 1.376 177.653 176.300 -0.039 0.000 1.112 113 M CA -0.016 55.251 55.300 -0.055 0.000 0.921 113 M CB 0.523 33.052 32.600 -0.118 0.000 1.501 113 M HN 0.150 nan 8.290 nan 0.000 0.538 114 L N -0.718 120.485 121.223 -0.032 0.000 2.353 114 L HA 0.006 4.341 4.340 -0.008 0.000 0.220 114 L C 1.501 178.365 176.870 -0.009 0.000 1.133 114 L CA 1.432 56.258 54.840 -0.023 0.000 0.798 114 L CB -0.261 41.786 42.059 -0.020 0.000 0.922 114 L HN 0.249 nan 8.230 nan 0.000 0.445 115 R N 0.767 121.265 120.500 -0.004 0.000 2.515 115 R HA 0.289 4.624 4.340 -0.008 0.000 0.294 115 R C -0.427 175.880 176.300 0.012 0.000 1.021 115 R CA -0.035 56.068 56.100 0.004 0.000 1.081 115 R CB 0.312 30.615 30.300 0.006 0.000 1.263 115 R HN 0.446 nan 8.270 nan 0.000 0.557 116 K N 0.693 121.101 120.400 0.014 0.000 2.328 116 K HA 0.317 4.632 4.320 -0.008 0.000 0.246 116 K C -0.654 175.965 176.600 0.032 0.000 0.955 116 K CA -0.797 55.508 56.287 0.030 0.000 0.817 116 K CB 2.513 35.044 32.500 0.052 0.000 1.208 116 K HN -0.211 nan 8.250 nan 0.000 0.432 117 K N 2.024 122.444 120.400 0.032 0.000 2.205 117 K HA 0.267 4.582 4.320 -0.008 0.000 0.279 117 K C -0.536 176.096 176.600 0.053 0.000 1.027 117 K CA -0.582 55.722 56.287 0.029 0.000 0.932 117 K CB 0.584 33.086 32.500 0.004 0.000 1.032 117 K HN 0.356 nan 8.250 nan 0.000 0.466 118 I N 4.920 125.543 120.570 0.089 0.000 2.315 118 I HA 0.185 4.349 4.170 -0.008 0.000 0.291 118 I C -0.376 175.842 176.117 0.168 0.000 1.006 118 I CA -0.698 60.715 61.300 0.189 0.000 1.265 118 I CB 1.036 39.148 38.000 0.187 0.000 1.387 118 I HN 0.248 nan 8.210 nan 0.000 0.475 119 V N 6.429 126.401 119.914 0.096 0.000 2.378 119 V HA 0.249 4.364 4.120 -0.008 0.000 0.288 119 V C 0.196 176.343 176.094 0.089 0.000 1.016 119 V CA -0.712 61.592 62.300 0.006 0.000 0.840 119 V CB 1.357 32.927 31.823 -0.423 0.000 0.994 119 V HN 0.686 nan 8.190 nan 0.000 0.431 120 H N 6.447 125.509 119.070 -0.013 0.000 2.705 120 H HA 0.469 5.020 4.556 -0.008 0.000 0.291 120 H C -0.868 174.438 175.328 -0.037 0.000 1.085 120 H CA -0.680 55.137 56.048 -0.386 0.000 1.357 120 H CB 0.602 30.352 29.762 -0.020 0.000 1.419 120 H HN 0.641 nan 8.280 nan 0.000 0.462 121 F N 2.619 122.420 119.950 -0.248 0.000 2.523 121 F HA 0.584 5.106 4.527 -0.008 0.000 0.329 121 F C -0.688 174.968 175.800 -0.240 0.000 1.061 121 F CA -0.867 56.962 58.000 -0.285 0.000 0.967 121 F CB 2.050 40.983 39.000 -0.111 0.000 1.218 121 F HN 0.318 nan 8.300 nan 0.000 0.480 122 T N 0.848 115.223 114.554 -0.299 0.000 2.906 122 T HA 0.685 5.030 4.350 -0.008 0.000 0.295 122 T C -0.055 174.532 174.700 -0.190 0.000 1.075 122 T CA -0.154 61.782 62.100 -0.274 0.000 1.005 122 T CB 1.309 70.090 68.868 -0.144 0.000 1.136 122 T HN 1.127 nan 8.240 nan 0.000 0.498 123 G N 0.544 109.237 108.800 -0.179 0.000 2.695 123 G HA2 0.392 4.347 3.960 -0.008 0.000 0.213 123 G HA3 0.392 4.347 3.960 -0.008 0.000 0.213 123 G C 1.148 175.819 174.900 -0.380 0.000 1.406 123 G CA 0.206 45.185 45.100 -0.203 0.000 1.049 123 G HN 0.930 nan 8.290 nan 0.000 0.573 124 S N -1.076 114.414 115.700 -0.350 0.000 2.562 124 S HA 0.044 4.508 4.470 -0.008 0.000 0.221 124 S C 0.512 175.031 174.600 -0.135 0.000 0.975 124 S CA 0.234 58.206 58.200 -0.380 0.000 0.918 124 S CB 0.060 63.221 63.200 -0.065 0.000 0.772 124 S HN 0.429 nan 8.310 nan 0.000 0.531 125 D N 2.059 122.394 120.400 -0.108 0.000 2.339 125 D HA 0.124 4.759 4.640 -0.008 0.000 0.256 125 D C 0.908 177.165 176.300 -0.072 0.000 1.214 125 D CA 0.073 54.034 54.000 -0.064 0.000 0.877 125 D CB 0.890 41.665 40.800 -0.042 0.000 1.111 125 D HN 0.320 nan 8.370 nan 0.000 0.478 126 Q N 2.858 122.610 119.800 -0.080 0.000 2.170 126 Q HA -0.154 4.181 4.340 -0.008 0.000 0.203 126 Q C 1.660 177.591 176.000 -0.114 0.000 0.976 126 Q CA 1.069 56.820 55.803 -0.088 0.000 0.858 126 Q CB 0.297 28.964 28.738 -0.118 0.000 0.907 126 Q HN 0.445 nan 8.270 nan 0.000 0.433 127 R N 0.108 120.492 120.500 -0.193 0.000 2.115 127 R HA -0.027 4.308 4.340 -0.008 0.000 0.226 127 R C 2.068 178.440 176.300 0.119 0.000 1.100 127 R CA 0.599 56.583 56.100 -0.193 0.000 0.980 127 R CB 0.125 30.221 30.300 -0.341 0.000 0.875 127 R HN -0.002 nan 8.270 nan 0.000 0.445 128 K N 0.946 121.390 120.400 0.073 0.000 2.103 128 K HA -0.099 4.216 4.320 -0.008 0.000 0.204 128 K C 2.009 178.700 176.600 0.152 0.000 1.052 128 K CA 1.274 57.629 56.287 0.113 0.000 0.945 128 K CB -0.025 32.500 32.500 0.043 0.000 0.722 128 K HN 0.334 nan 8.250 nan 0.000 0.443 129 Q N 0.261 120.138 119.800 0.128 0.000 2.084 129 Q HA -0.072 4.263 4.340 -0.008 0.000 0.202 129 Q C 2.140 178.356 176.000 0.360 0.000 0.978 129 Q CA 1.514 57.451 55.803 0.222 0.000 0.844 129 Q CB -0.243 28.586 28.738 0.152 0.000 0.898 129 Q HN 0.306 nan 8.270 nan 0.000 0.426 130 A N 1.486 124.493 122.820 0.312 0.000 1.933 130 A HA -0.211 4.104 4.320 -0.008 0.000 0.218 130 A C 1.800 179.624 177.584 0.399 0.000 1.175 130 A CA 1.546 53.742 52.037 0.265 0.000 0.628 130 A CB -0.405 18.682 19.000 0.145 0.000 0.814 130 A HN 0.288 nan 8.150 nan 0.000 0.444 131 N N 0.203 119.160 118.700 0.428 0.000 2.171 131 N HA -0.043 4.692 4.740 -0.008 0.000 0.184 131 N C 1.962 177.664 175.510 0.321 0.000 1.021 131 N CA 1.455 54.754 53.050 0.415 0.000 0.854 131 N CB -0.534 38.135 38.487 0.302 0.000 0.994 131 N HN 0.439 nan 8.380 nan 0.000 0.426 132 A N 1.140 124.111 122.820 0.251 0.000 1.933 132 A HA 0.038 4.353 4.320 -0.008 0.000 0.218 132 A C 2.356 179.935 177.584 -0.010 0.000 1.175 132 A CA 1.823 53.982 52.037 0.204 0.000 0.628 132 A CB -0.682 18.491 19.000 0.288 0.000 0.814 132 A HN 0.314 nan 8.150 nan 0.000 0.444 133 A N -0.937 121.920 122.820 0.062 0.000 1.902 133 A HA -0.027 4.288 4.320 -0.008 0.000 0.217 133 A C 2.014 179.598 177.584 0.001 0.000 1.181 133 A CA 1.599 53.531 52.037 -0.176 0.000 0.623 133 A CB -0.759 18.097 19.000 -0.240 0.000 0.818 133 A HN 0.738 nan 8.150 nan 0.000 0.443 134 F N 0.883 120.862 119.950 0.047 0.000 2.091 134 F HA -0.195 4.327 4.527 -0.009 0.000 0.299 134 F C 1.840 177.727 175.800 0.144 0.000 1.103 134 F CA 1.804 59.914 58.000 0.184 0.000 1.228 134 F CB -0.433 38.683 39.000 0.194 0.000 0.984 134 F HN 0.151 nan 8.300 nan 0.000 0.477 135 L N -0.906 120.147 121.223 -0.283 0.000 2.056 135 L HA -0.185 4.150 4.340 -0.008 0.000 0.207 135 L C 2.478 179.134 176.870 -0.356 0.000 1.078 135 L CA 0.960 55.455 54.840 -0.577 0.000 0.749 135 L CB -0.929 40.544 42.059 -0.977 0.000 0.901 135 L HN 0.012 nan 8.230 nan 0.000 0.433 136 V N 0.364 120.112 119.914 -0.277 0.000 2.343 136 V HA -0.215 3.900 4.120 -0.008 0.000 0.247 136 V C 2.621 178.661 176.094 -0.091 0.000 1.051 136 V CA 2.050 64.313 62.300 -0.062 0.000 1.036 136 V CB -1.054 30.563 31.823 -0.343 0.000 0.654 136 V HN 0.575 nan 8.190 nan 0.000 0.451 137 G N -1.492 107.177 108.800 -0.218 0.000 2.440 137 G HA2 -0.293 3.662 3.960 -0.008 0.000 0.218 137 G HA3 -0.293 3.662 3.960 -0.008 0.000 0.218 137 G C 1.731 176.313 174.900 -0.530 0.000 1.154 137 G CA 1.347 46.062 45.100 -0.641 0.000 0.767 137 G HN 0.542 nan 8.290 nan 0.000 0.552 138 C N -1.035 118.123 119.300 -0.237 0.000 2.435 138 C HA 0.040 4.495 4.460 -0.008 0.000 0.279 138 C C 2.355 177.344 174.990 -0.002 0.000 1.321 138 C CA 0.616 59.550 59.018 -0.140 0.000 1.752 138 C CB -0.971 26.636 27.740 -0.223 0.000 1.959 138 C HN 0.567 nan 8.230 nan 0.000 0.500 139 Y N 0.922 121.219 120.300 -0.006 0.000 2.263 139 Y HA -0.084 4.460 4.550 -0.009 0.000 0.292 139 Y C 2.348 178.272 175.900 0.040 0.000 1.130 139 Y CA 1.553 59.710 58.100 0.096 0.000 1.179 139 Y CB -0.381 38.157 38.460 0.130 0.000 0.998 139 Y HN 0.258 nan 8.280 nan 0.000 0.532 140 M N -1.580 117.985 119.600 -0.058 0.000 2.132 140 M HA -0.195 4.280 4.480 -0.008 0.000 0.263 140 M C 1.985 178.159 176.300 -0.210 0.000 1.065 140 M CA 1.438 56.654 55.300 -0.141 0.000 1.122 140 M CB -0.424 32.093 32.600 -0.139 0.000 1.365 140 M HN 0.094 nan 8.290 nan 0.000 0.411 141 V N 0.742 120.513 119.914 -0.239 0.000 2.270 141 V HA -0.256 3.859 4.120 -0.008 0.000 0.245 141 V C 2.180 178.141 176.094 -0.222 0.000 1.043 141 V CA 1.823 63.990 62.300 -0.221 0.000 1.014 141 V CB -0.499 31.197 31.823 -0.212 0.000 0.645 141 V HN 0.396 nan 8.190 nan 0.000 0.447 142 I N -1.513 118.925 120.570 -0.221 0.000 2.133 142 I HA -0.230 3.935 4.170 -0.008 0.000 0.238 142 I C 2.348 178.209 176.117 -0.426 0.000 1.074 142 I CA 2.033 63.148 61.300 -0.310 0.000 1.342 142 I CB -0.348 37.493 38.000 -0.266 0.000 1.053 142 I HN 0.254 nan 8.210 nan 0.000 0.404 143 Y N -0.338 119.700 120.300 -0.437 0.000 2.389 143 Y HA 0.104 4.648 4.550 -0.009 0.000 0.292 143 Y C 1.101 176.777 175.900 -0.372 0.000 1.117 143 Y CA -0.225 57.607 58.100 -0.446 0.000 1.195 143 Y CB 0.055 38.099 38.460 -0.694 0.000 1.076 143 Y HN -0.038 nan 8.280 nan 0.000 0.548 144 L N -0.819 120.243 121.223 -0.268 0.000 2.490 144 L HA 0.270 4.605 4.340 -0.008 0.000 0.245 144 L C 1.450 178.231 176.870 -0.149 0.000 1.185 144 L CA 0.266 55.014 54.840 -0.155 0.000 0.813 144 L CB 0.012 42.001 42.059 -0.117 0.000 1.233 144 L HN 0.142 nan 8.230 nan 0.000 0.489 145 G N 0.312 109.045 108.800 -0.110 0.000 3.820 145 G HA2 0.178 4.133 3.960 -0.008 0.000 0.293 145 G HA3 0.178 4.133 3.960 -0.008 0.000 0.293 145 G C 0.482 175.319 174.900 -0.105 0.000 1.152 145 G CA -0.426 44.606 45.100 -0.114 0.000 0.921 145 G HN 0.393 nan 8.290 nan 0.000 0.544 146 R N 0.653 121.085 120.500 -0.114 0.000 2.582 146 R HA 0.358 4.693 4.340 -0.008 0.000 0.271 146 R C 0.679 176.909 176.300 -0.117 0.000 1.078 146 R CA -0.095 55.941 56.100 -0.105 0.000 1.127 146 R CB 0.443 30.678 30.300 -0.109 0.000 1.038 146 R HN 0.287 nan 8.270 nan 0.000 0.500 147 T N -1.085 113.416 114.554 -0.089 0.000 2.849 147 T HA 0.161 4.506 4.350 -0.008 0.000 0.284 147 T C -1.885 172.749 174.700 -0.110 0.000 1.004 147 T CA -1.739 60.313 62.100 -0.080 0.000 1.021 147 T CB 1.245 70.093 68.868 -0.034 0.000 1.013 147 T HN 0.223 nan 8.240 nan 0.000 0.527 148 P HA -0.053 nan 4.420 nan 0.000 0.215 148 P C 1.258 178.533 177.300 -0.041 0.000 1.153 148 P CA 1.015 64.014 63.100 -0.169 0.000 0.853 148 P CB 0.048 31.432 31.700 -0.527 0.000 0.788 149 E N -0.572 119.614 120.200 -0.025 0.000 2.077 149 E HA -0.209 4.136 4.350 -0.008 0.000 0.193 149 E C 2.011 178.685 176.600 0.123 0.000 0.989 149 E CA 1.103 57.572 56.400 0.115 0.000 0.800 149 E CB -0.659 29.111 29.700 0.117 0.000 0.746 149 E HN 0.242 nan 8.360 nan 0.000 0.452 150 E N 0.568 120.792 120.200 0.039 0.000 2.072 150 E HA -0.072 4.273 4.350 -0.008 0.000 0.191 150 E C 1.842 178.442 176.600 0.001 0.000 0.985 150 E CA 1.344 57.751 56.400 0.011 0.000 0.801 150 E CB -0.334 29.351 29.700 -0.025 0.000 0.750 150 E HN 0.214 nan 8.360 nan 0.000 0.452 151 A N -0.490 122.298 122.820 -0.053 0.000 1.969 151 A HA -0.152 4.163 4.320 -0.008 0.000 0.218 151 A C 2.142 179.751 177.584 0.043 0.000 1.169 151 A CA 1.433 53.387 52.037 -0.138 0.000 0.635 151 A CB -0.856 17.864 19.000 -0.467 0.000 0.810 151 A HN 0.483 nan 8.150 nan 0.000 0.445 152 Y N 0.274 120.606 120.300 0.053 0.000 2.263 152 Y HA -0.074 4.471 4.550 -0.008 0.000 0.292 152 Y C 2.419 178.422 175.900 0.172 0.000 1.130 152 Y CA 1.477 59.712 58.100 0.226 0.000 1.179 152 Y CB -0.502 38.120 38.460 0.270 0.000 0.998 152 Y HN 0.324 nan 8.280 nan 0.000 0.532 153 R N 0.323 120.888 120.500 0.108 0.000 2.097 153 R HA -0.203 4.132 4.340 -0.008 0.000 0.236 153 R C 2.304 178.640 176.300 0.060 0.000 1.135 153 R CA 2.500 58.618 56.100 0.030 0.000 0.934 153 R CB -0.671 29.651 30.300 0.037 0.000 0.846 153 R HN 0.426 nan 8.270 nan 0.000 0.431 154 I N 1.012 121.611 120.570 0.047 0.000 2.194 154 I HA -0.347 3.818 4.170 -0.008 0.000 0.246 154 I C 2.254 178.487 176.117 0.193 0.000 1.093 154 I CA 1.405 62.745 61.300 0.068 0.000 1.355 154 I CB -0.262 37.755 38.000 0.029 0.000 1.046 154 I HN 0.304 nan 8.210 nan 0.000 0.413 155 L N 0.455 121.795 121.223 0.195 0.000 2.201 155 L HA -0.114 4.221 4.340 -0.008 0.000 0.212 155 L C 2.162 179.273 176.870 0.401 0.000 1.105 155 L CA 1.023 56.048 54.840 0.308 0.000 0.775 155 L CB -0.265 41.944 42.059 0.251 0.000 0.913 155 L HN 0.394 nan 8.230 nan 0.000 0.440 156 I N -5.770 114.933 120.570 0.221 0.000 3.941 156 I HA 0.028 4.193 4.170 -0.008 0.000 0.335 156 I C 1.953 178.168 176.117 0.163 0.000 1.402 156 I CA -0.142 61.257 61.300 0.165 0.000 1.112 156 I CB -0.116 37.844 38.000 -0.067 0.000 1.043 156 I HN -0.068 nan 8.210 nan 0.000 0.395 157 F N 3.403 123.384 119.950 0.051 0.000 2.126 157 F HA 0.026 4.548 4.527 -0.008 0.000 0.299 157 F C 2.228 178.047 175.800 0.032 0.000 1.096 157 F CA 1.737 59.759 58.000 0.037 0.000 1.255 157 F CB -0.547 38.486 39.000 0.055 0.000 0.997 157 F HN 0.183 nan 8.300 nan 0.000 0.479 158 G N -0.963 107.860 108.800 0.039 0.000 2.882 158 G HA2 -0.049 3.906 3.960 -0.008 0.000 0.206 158 G HA3 -0.049 3.906 3.960 -0.008 0.000 0.206 158 G C 0.579 175.414 174.900 -0.109 0.000 1.155 158 G CA 0.739 45.788 45.100 -0.085 0.000 0.800 158 G HN 0.394 nan 8.290 nan 0.000 0.524 159 E N -1.410 118.733 120.200 -0.095 0.000 3.763 159 E HA -0.158 4.187 4.350 -0.008 0.000 0.319 159 E C 0.552 177.080 176.600 -0.120 0.000 0.804 159 E CA 0.838 57.178 56.400 -0.100 0.000 1.196 159 E CB -2.174 27.458 29.700 -0.114 0.000 1.607 159 E HN 0.377 nan 8.360 nan 0.000 0.431 160 T N 0.120 114.585 114.554 -0.148 0.000 2.934 160 T HA 0.154 4.499 4.350 -0.008 0.000 0.306 160 T C 0.313 174.769 174.700 -0.406 0.000 1.042 160 T CA 0.684 62.593 62.100 -0.318 0.000 1.145 160 T CB 1.168 69.743 68.868 -0.489 0.000 0.982 160 T HN 0.105 nan 8.240 nan 0.000 0.544 161 S N 3.177 118.656 115.700 -0.369 0.000 2.567 161 S HA 0.343 4.807 4.470 -0.008 0.000 0.262 161 S C -0.651 173.799 174.600 -0.251 0.000 1.237 161 S CA -0.777 57.280 58.200 -0.238 0.000 1.093 161 S CB -0.510 62.608 63.200 -0.137 0.000 1.095 161 S HN 0.499 nan 8.310 nan 0.000 0.489 162 Y N 4.057 124.366 120.300 0.016 0.000 2.442 162 Y HA 0.251 4.796 4.550 -0.008 0.000 0.330 162 Y C 0.998 176.857 175.900 -0.068 0.000 1.129 162 Y CA -0.734 57.361 58.100 -0.007 0.000 1.365 162 Y CB 0.190 38.668 38.460 0.030 0.000 1.233 162 Y HN 0.511 nan 8.280 nan 0.000 0.529 163 I N 3.908 124.503 120.570 0.041 0.000 2.529 163 I HA 0.386 4.551 4.170 -0.008 0.000 0.284 163 I C -2.354 173.728 176.117 -0.057 0.000 1.082 163 I CA -2.228 59.050 61.300 -0.037 0.000 1.406 163 I CB 0.742 38.685 38.000 -0.095 0.000 1.405 163 I HN 0.320 nan 8.210 nan 0.000 0.548 164 P HA 0.231 nan 4.420 nan 0.000 0.277 164 P C -0.877 176.439 177.300 0.026 0.000 1.240 164 P CA -0.207 62.801 63.100 -0.154 0.000 0.798 164 P CB 0.547 32.175 31.700 -0.121 0.000 0.979 165 F N 1.008 120.973 119.950 0.025 0.000 2.543 165 F HA 0.156 4.678 4.527 -0.008 0.000 0.375 165 F C 1.933 177.635 175.800 -0.165 0.000 1.075 165 F CA -0.054 57.763 58.000 -0.305 0.000 1.225 165 F CB 0.389 39.114 39.000 -0.458 0.000 1.099 165 F HN 0.145 nan 8.300 nan 0.000 0.561 166 R N 2.358 122.823 120.500 -0.058 0.000 2.546 166 R HA 0.123 4.458 4.340 -0.008 0.000 0.266 166 R C -0.273 175.948 176.300 -0.132 0.000 1.086 166 R CA -0.690 55.368 56.100 -0.070 0.000 1.160 166 R CB 0.844 31.233 30.300 0.149 0.000 1.138 166 R HN 0.755 nan 8.270 nan 0.000 0.567 167 D N -0.151 120.175 120.400 -0.124 0.000 2.506 167 D HA 0.149 4.784 4.640 -0.008 0.000 0.272 167 D C -0.005 176.288 176.300 -0.012 0.000 1.214 167 D CA -0.414 53.546 54.000 -0.066 0.000 1.067 167 D CB 0.769 41.534 40.800 -0.057 0.000 1.117 167 D HN 0.435 nan 8.370 nan 0.000 0.578 168 A N -0.864 121.946 122.820 -0.016 0.000 2.308 168 A HA 0.538 4.853 4.320 -0.008 0.000 0.217 168 A C 1.131 178.673 177.584 -0.070 0.000 1.216 168 A CA 0.376 52.418 52.037 0.008 0.000 0.864 168 A CB -0.764 18.197 19.000 -0.065 0.000 0.902 168 A HN 0.730 nan 8.150 nan 0.000 0.499 169 A N -0.717 122.063 122.820 -0.066 0.000 2.325 169 A HA 0.481 4.796 4.320 -0.008 0.000 0.260 169 A C -0.488 176.960 177.584 -0.227 0.000 1.133 169 A CA 0.115 52.103 52.037 -0.081 0.000 0.801 169 A CB -0.132 18.864 19.000 -0.006 0.000 1.092 169 A HN 0.373 nan 8.150 nan 0.000 0.504 170 Y N -0.342 119.832 120.300 -0.211 0.000 2.330 170 Y HA 0.515 5.060 4.550 -0.009 0.000 0.336 170 Y C 1.126 176.986 175.900 -0.067 0.000 1.036 170 Y CA 0.849 58.736 58.100 -0.355 0.000 1.125 170 Y CB 1.108 39.290 38.460 -0.463 0.000 1.194 170 Y HN 1.413 nan 8.280 nan 0.000 0.469 171 G N 1.025 109.946 108.800 0.201 0.000 2.587 171 G HA2 -0.169 3.786 3.960 -0.008 0.000 0.212 171 G HA3 -0.169 3.786 3.960 -0.008 0.000 0.212 171 G C -0.484 174.501 174.900 0.142 0.000 1.327 171 G CA -0.732 44.471 45.100 0.173 0.000 0.898 171 G HN 1.037 nan 8.290 nan 0.000 0.551 172 S N -1.437 114.330 115.700 0.110 0.000 2.563 172 S HA 0.378 4.843 4.470 -0.008 0.000 0.284 172 S C 0.663 175.300 174.600 0.062 0.000 1.331 172 S CA 0.289 58.548 58.200 0.098 0.000 1.047 172 S CB 1.115 64.368 63.200 0.089 0.000 0.859 172 S HN 1.903 nan 8.310 nan 0.000 0.514 173 C N 3.458 122.778 119.300 0.034 0.000 2.388 173 C HA 0.471 4.926 4.460 -0.008 0.000 0.362 173 C C 1.542 176.489 174.990 -0.071 0.000 1.266 173 C CA -0.520 58.434 59.018 -0.106 0.000 2.028 173 C CB -0.572 26.933 27.740 -0.392 0.000 2.440 173 C HN 1.066 nan 8.230 nan 0.000 0.547 174 N N 2.720 121.396 118.700 -0.040 0.000 2.203 174 N HA 0.174 4.909 4.740 -0.008 0.000 0.207 174 N C -0.558 175.045 175.510 0.155 0.000 1.130 174 N CA -0.108 52.978 53.050 0.061 0.000 0.861 174 N CB 0.536 39.064 38.487 0.069 0.000 1.005 174 N HN 0.555 nan 8.380 nan 0.000 0.507 175 F N 0.801 120.633 119.950 -0.197 0.000 2.690 175 F HA 0.413 4.935 4.527 -0.009 0.000 0.311 175 F C -2.067 173.555 175.800 -0.296 0.000 1.111 175 F CA -1.012 56.916 58.000 -0.121 0.000 1.003 175 F CB 1.110 40.068 39.000 -0.070 0.000 1.283 175 F HN -0.156 nan 8.300 nan 0.000 0.442 176 Y N 5.795 125.559 120.300 -0.895 0.000 2.462 176 Y HA 0.680 5.225 4.550 -0.008 0.000 0.346 176 Y C -0.263 175.209 175.900 -0.714 0.000 0.976 176 Y CA -1.180 56.580 58.100 -0.567 0.000 1.044 176 Y CB 1.935 40.212 38.460 -0.306 0.000 1.230 176 Y HN 0.563 nan 8.280 nan 0.000 0.455 177 I N 0.245 120.719 120.570 -0.160 0.000 2.404 177 I HA 0.725 4.890 4.170 -0.008 0.000 0.293 177 I C 0.099 176.199 176.117 -0.029 0.000 0.992 177 I CA -0.658 60.596 61.300 -0.077 0.000 1.149 177 I CB 1.689 39.727 38.000 0.063 0.000 1.315 177 I HN 0.621 nan 8.210 nan 0.000 0.446 178 T N 2.573 117.073 114.554 -0.092 0.000 2.849 178 T HA 0.439 4.784 4.350 -0.008 0.000 0.276 178 T C 1.058 175.615 174.700 -0.239 0.000 0.971 178 T CA -0.738 61.261 62.100 -0.169 0.000 0.949 178 T CB 1.413 70.171 68.868 -0.182 0.000 1.093 178 T HN 0.687 nan 8.240 nan 0.000 0.545 179 L N 0.131 121.125 121.223 -0.382 0.000 2.056 179 L HA 0.014 4.349 4.340 -0.008 0.000 0.207 179 L C 2.570 178.768 176.870 -1.119 0.000 1.078 179 L CA 0.841 55.293 54.840 -0.646 0.000 0.749 179 L CB -0.668 41.089 42.059 -0.503 0.000 0.901 179 L HN 0.570 nan 8.230 nan 0.000 0.433 180 L N -0.084 120.563 121.223 -0.961 0.000 2.046 180 L HA -0.229 4.106 4.340 -0.008 0.000 0.208 180 L C 2.097 178.809 176.870 -0.264 0.000 1.077 180 L CA 1.872 56.292 54.840 -0.699 0.000 0.747 180 L CB -0.797 40.801 42.059 -0.768 0.000 0.896 180 L HN 0.243 nan 8.230 nan 0.000 0.432 181 D N -0.873 119.429 120.400 -0.164 0.000 2.149 181 D HA -0.207 4.428 4.640 -0.008 0.000 0.198 181 D C 2.228 178.565 176.300 0.063 0.000 0.990 181 D CA 1.767 55.789 54.000 0.036 0.000 0.839 181 D CB -0.341 40.484 40.800 0.042 0.000 0.948 181 D HN 0.465 nan 8.370 nan 0.000 0.460 182 C N 0.028 119.287 119.300 -0.068 0.000 2.446 182 C HA -0.012 4.443 4.460 -0.008 0.000 0.279 182 C C 2.609 177.727 174.990 0.213 0.000 1.366 182 C CA -0.076 58.989 59.018 0.077 0.000 1.763 182 C CB -1.349 26.447 27.740 0.093 0.000 1.929 182 C HN 0.302 nan 8.230 nan 0.000 0.509 183 F N -0.616 119.395 119.950 0.101 0.000 2.293 183 F HA -0.091 4.431 4.527 -0.009 0.000 0.297 183 F C 2.766 178.551 175.800 -0.026 0.000 1.089 183 F CA 0.687 58.686 58.000 -0.003 0.000 1.377 183 F CB -0.478 38.453 39.000 -0.116 0.000 1.051 183 F HN 0.356 nan 8.300 nan 0.000 0.511 184 H N 0.186 119.374 119.070 0.197 0.000 2.357 184 H HA -0.028 4.522 4.556 -0.009 0.000 0.301 184 H C 2.322 177.702 175.328 0.087 0.000 1.082 184 H CA 1.256 57.370 56.048 0.110 0.000 1.342 184 H CB -0.434 29.383 29.762 0.092 0.000 1.389 184 H HN 0.252 nan 8.280 nan 0.000 0.511 185 A N 0.522 123.506 122.820 0.274 0.000 1.877 185 A HA -0.115 4.200 4.320 -0.008 0.000 0.216 185 A C 2.828 180.512 177.584 0.167 0.000 1.186 185 A CA 1.632 53.819 52.037 0.250 0.000 0.620 185 A CB -0.870 18.350 19.000 0.368 0.000 0.822 185 A HN 0.218 nan 8.150 nan 0.000 0.443 186 V N 0.154 120.203 119.914 0.225 0.000 2.427 186 V HA -0.221 3.894 4.120 -0.008 0.000 0.248 186 V C 2.570 178.623 176.094 -0.068 0.000 1.051 186 V CA 2.422 64.803 62.300 0.136 0.000 1.048 186 V CB -0.568 31.371 31.823 0.192 0.000 0.666 186 V HN 0.638 nan 8.190 nan 0.000 0.456 187 K N 1.108 121.479 120.400 -0.048 0.000 1.985 187 K HA -0.167 4.148 4.320 -0.008 0.000 0.210 187 K C 2.083 178.518 176.600 -0.274 0.000 1.047 187 K CA 1.761 57.966 56.287 -0.137 0.000 0.932 187 K CB -0.435 32.029 32.500 -0.061 0.000 0.716 187 K HN 0.350 nan 8.250 nan 0.000 0.439 188 K N -0.055 120.173 120.400 -0.287 0.000 2.152 188 K HA -0.086 4.229 4.320 -0.008 0.000 0.206 188 K C 2.080 178.225 176.600 -0.759 0.000 1.048 188 K CA 1.160 57.096 56.287 -0.585 0.000 0.933 188 K CB -0.249 32.013 32.500 -0.395 0.000 0.721 188 K HN 0.272 nan 8.250 nan 0.000 0.447 189 A N 1.312 123.772 122.820 -0.600 0.000 1.978 189 A HA -0.176 4.139 4.320 -0.008 0.000 0.220 189 A C 2.094 179.327 177.584 -0.585 0.000 1.170 189 A CA 1.464 53.037 52.037 -0.772 0.000 0.636 189 A CB -0.417 17.954 19.000 -1.048 0.000 0.810 189 A HN 0.195 nan 8.150 nan 0.000 0.448 190 M N -1.435 117.888 119.600 -0.460 0.000 2.077 190 M HA -0.196 4.279 4.480 -0.008 0.000 0.261 190 M C 2.458 178.540 176.300 -0.363 0.000 1.070 190 M CA 1.805 56.891 55.300 -0.358 0.000 1.125 190 M CB -0.470 31.943 32.600 -0.311 0.000 1.339 190 M HN 0.425 nan 8.290 nan 0.000 0.409 191 Q N -0.530 118.991 119.800 -0.465 0.000 2.152 191 Q HA -0.183 4.152 4.340 -0.008 0.000 0.206 191 Q C 1.246 177.050 176.000 -0.327 0.000 0.985 191 Q CA 1.731 57.267 55.803 -0.446 0.000 0.863 191 Q CB -0.129 28.221 28.738 -0.647 0.000 0.904 191 Q HN 0.637 nan 8.270 nan 0.000 0.422 192 Y N -1.678 118.338 120.300 -0.473 0.000 2.457 192 Y HA 0.236 4.780 4.550 -0.009 0.000 0.263 192 Y C 1.285 176.889 175.900 -0.493 0.000 1.164 192 Y CA -0.313 57.442 58.100 -0.574 0.000 1.274 192 Y CB 0.898 38.692 38.460 -1.110 0.000 1.097 192 Y HN 0.216 nan 8.280 nan 0.000 0.523 193 G N 0.332 109.000 108.800 -0.220 0.000 2.143 193 G HA2 -0.316 3.639 3.960 -0.008 0.000 0.248 193 G HA3 -0.316 3.639 3.960 -0.008 0.000 0.248 193 G C 0.549 175.528 174.900 0.133 0.000 0.991 193 G CA 0.327 45.405 45.100 -0.037 0.000 0.689 193 G HN 0.571 nan 8.290 nan 0.000 0.522 194 F N -0.746 119.119 119.950 -0.142 0.000 2.293 194 F HA 0.333 4.856 4.527 -0.007 0.000 0.297 194 F C 1.555 177.372 175.800 0.028 0.000 1.089 194 F CA 0.434 58.362 58.000 -0.121 0.000 1.377 194 F CB 0.283 38.938 39.000 -0.575 0.000 1.051 194 F HN 0.241 nan 8.300 nan 0.000 0.511 195 L N 0.721 121.991 121.223 0.078 0.000 2.385 195 L HA 0.460 4.795 4.340 -0.008 0.000 0.273 195 L C -1.084 175.792 176.870 0.010 0.000 0.990 195 L CA -0.607 54.294 54.840 0.101 0.000 0.821 195 L CB 1.667 43.688 42.059 -0.062 0.000 1.279 195 L HN -0.136 nan 8.230 nan 0.000 0.412 196 N N 4.534 123.322 118.700 0.147 0.000 2.664 196 N HA 0.217 4.952 4.740 -0.008 0.000 0.268 196 N C -0.429 175.315 175.510 0.390 0.000 1.222 196 N CA -0.350 52.788 53.050 0.147 0.000 0.805 196 N CB 0.786 39.359 38.487 0.144 0.000 1.399 196 N HN 0.684 nan 8.380 nan 0.000 0.547 197 F N 1.388 121.392 119.950 0.091 0.000 2.804 197 F HA 0.107 4.629 4.527 -0.008 0.000 0.303 197 F C 1.466 177.424 175.800 0.263 0.000 1.154 197 F CA 0.089 58.228 58.000 0.231 0.000 1.401 197 F CB 0.318 39.503 39.000 0.308 0.000 1.106 197 F HN 0.420 nan 8.300 nan 0.000 0.568 198 N N -0.545 118.350 118.700 0.324 0.000 2.368 198 N HA -0.111 4.623 4.740 -0.008 0.000 0.176 198 N C 1.821 177.451 175.510 0.200 0.000 1.021 198 N CA 1.033 54.216 53.050 0.221 0.000 0.888 198 N CB 0.122 38.684 38.487 0.125 0.000 0.995 198 N HN 0.088 nan 8.380 nan 0.000 0.437 199 S N -0.386 115.439 115.700 0.208 0.000 2.559 199 S HA 0.111 4.576 4.470 -0.008 0.000 0.226 199 S C 0.314 175.011 174.600 0.162 0.000 1.030 199 S CA -0.684 57.608 58.200 0.153 0.000 0.956 199 S CB -0.327 62.939 63.200 0.111 0.000 0.900 199 S HN 0.186 nan 8.310 nan 0.000 0.510 200 F N 4.174 124.149 119.950 0.041 0.000 2.579 200 F HA 0.154 4.677 4.527 -0.007 0.000 0.397 200 F C 0.315 176.012 175.800 -0.172 0.000 1.027 200 F CA 0.055 58.015 58.000 -0.066 0.000 1.217 200 F CB -0.112 38.770 39.000 -0.197 0.000 0.986 200 F HN 0.335 nan 8.300 nan 0.000 0.551 201 N N 6.142 124.492 118.700 -0.582 0.000 2.485 201 N HA 0.212 4.947 4.740 -0.008 0.000 0.243 201 N C 0.708 175.778 175.510 -0.733 0.000 0.987 201 N CA -0.721 52.055 53.050 -0.457 0.000 0.940 201 N CB 0.773 39.151 38.487 -0.183 0.000 1.122 201 N HN 0.746 nan 8.380 nan 0.000 0.509 202 L N 3.877 124.776 121.223 -0.540 0.000 2.027 202 L HA -0.050 4.285 4.340 -0.008 0.000 0.206 202 L C 1.285 178.122 176.870 -0.054 0.000 1.074 202 L CA 1.889 56.547 54.840 -0.302 0.000 0.745 202 L CB -0.349 41.693 42.059 -0.028 0.000 0.898 202 L HN 0.646 nan 8.230 nan 0.000 0.433 203 D N -0.589 119.802 120.400 -0.015 0.000 2.178 203 D HA -0.235 4.400 4.640 -0.008 0.000 0.201 203 D C 1.956 178.301 176.300 0.076 0.000 0.980 203 D CA 1.389 55.414 54.000 0.043 0.000 0.842 203 D CB 0.049 40.864 40.800 0.026 0.000 0.948 203 D HN 0.615 nan 8.370 nan 0.000 0.472 204 E N -0.237 120.003 120.200 0.068 0.000 2.072 204 E HA -0.200 4.145 4.350 -0.008 0.000 0.191 204 E C 2.102 178.853 176.600 0.251 0.000 0.985 204 E CA 0.481 57.003 56.400 0.204 0.000 0.801 204 E CB -0.136 29.678 29.700 0.189 0.000 0.750 204 E HN 0.290 nan 8.360 nan 0.000 0.452 205 Y N 1.529 121.819 120.300 -0.017 0.000 2.145 205 Y HA -0.183 4.363 4.550 -0.006 0.000 0.286 205 Y C 1.889 177.845 175.900 0.092 0.000 1.145 205 Y CA 2.173 60.293 58.100 0.034 0.000 1.148 205 Y CB 0.120 38.526 38.460 -0.091 0.000 0.981 205 Y HN 0.083 nan 8.280 nan 0.000 0.507 206 E N -1.581 118.772 120.200 0.255 0.000 2.208 206 E HA -0.220 4.125 4.350 -0.008 0.000 0.193 206 E C 1.792 178.395 176.600 0.004 0.000 0.988 206 E CA 0.991 57.484 56.400 0.155 0.000 0.828 206 E CB -0.243 29.561 29.700 0.174 0.000 0.763 206 E HN 0.612 nan 8.360 nan 0.000 0.478 207 H N -0.041 118.969 119.070 -0.101 0.000 2.299 207 H HA -0.135 4.414 4.556 -0.011 0.000 0.302 207 H C 1.145 176.232 175.328 -0.401 0.000 1.078 207 H CA 1.690 57.567 56.048 -0.284 0.000 1.323 207 H CB -0.093 29.414 29.762 -0.425 0.000 1.381 207 H HN 0.146 nan 8.280 nan 0.000 0.498 208 Y N 0.515 120.732 120.300 -0.138 0.000 2.529 208 Y HA 0.010 4.553 4.550 -0.012 0.000 0.290 208 Y C 1.951 177.689 175.900 -0.270 0.000 1.177 208 Y CA 0.626 58.576 58.100 -0.250 0.000 1.305 208 Y CB 0.111 38.405 38.460 -0.278 0.000 1.047 208 Y HN 0.592 nan 8.280 nan 0.000 0.522 209 E N 0.157 120.256 120.200 -0.169 0.000 2.340 209 E HA 0.031 4.376 4.350 -0.008 0.000 0.194 209 E C 0.146 176.664 176.600 -0.137 0.000 0.996 209 E CA -0.070 56.227 56.400 -0.172 0.000 0.869 209 E CB 0.003 29.562 29.700 -0.235 0.000 0.835 209 E HN 0.175 nan 8.360 nan 0.000 0.493 210 K N 0.867 121.151 120.400 -0.193 0.000 2.436 210 K HA 0.168 4.483 4.320 -0.008 0.000 0.275 210 K C 0.895 177.376 176.600 -0.198 0.000 0.999 210 K CA 0.236 56.402 56.287 -0.202 0.000 0.980 210 K CB 1.019 33.353 32.500 -0.277 0.000 0.919 210 K HN 0.156 nan 8.250 nan 0.000 0.484 211 A N 3.233 125.956 122.820 -0.163 0.000 1.933 211 A HA -0.200 4.115 4.320 -0.008 0.000 0.218 211 A C 1.745 179.218 177.584 -0.185 0.000 1.175 211 A CA 1.732 53.707 52.037 -0.104 0.000 0.628 211 A CB -0.481 18.512 19.000 -0.010 0.000 0.814 211 A HN 0.927 nan 8.150 nan 0.000 0.444 212 E N -0.813 119.086 120.200 -0.501 0.000 2.516 212 E HA -0.096 4.249 4.350 -0.008 0.000 0.199 212 E C 0.190 176.704 176.600 -0.142 0.000 1.069 212 E CA 0.823 56.934 56.400 -0.483 0.000 0.876 212 E CB -0.226 29.108 29.700 -0.611 0.000 0.843 212 E HN 0.521 nan 8.360 nan 0.000 0.530 213 N N -0.142 118.391 118.700 -0.278 0.000 2.159 213 N HA 0.128 4.863 4.740 -0.008 0.000 0.217 213 N C 0.753 176.041 175.510 -0.371 0.000 1.223 213 N CA 0.774 53.613 53.050 -0.351 0.000 0.896 213 N CB 1.725 39.786 38.487 -0.710 0.000 1.064 213 N HN 0.394 nan 8.380 nan 0.000 0.518 214 G N 1.212 109.714 108.800 -0.496 0.000 2.227 214 G HA2 -0.225 3.730 3.960 -0.008 0.000 0.168 214 G HA3 -0.225 3.730 3.960 -0.008 0.000 0.168 214 G C -0.253 174.653 174.900 0.010 0.000 1.006 214 G CA -0.120 44.760 45.100 -0.365 0.000 0.684 214 G HN 0.266 nan 8.290 nan 0.000 0.489 215 D N -0.146 120.228 120.400 -0.043 0.000 2.980 215 D HA -0.109 4.526 4.640 -0.008 0.000 0.218 215 D C 0.319 176.641 176.300 0.037 0.000 1.225 215 D CA 1.604 55.604 54.000 0.000 0.000 0.804 215 D CB -1.016 39.811 40.800 0.045 0.000 0.906 215 D HN 1.492 nan 8.370 nan 0.000 0.396 216 L N -0.120 121.098 121.223 -0.009 0.000 2.371 216 L HA 0.748 5.083 4.340 -0.008 0.000 0.262 216 L C -1.265 175.525 176.870 -0.133 0.000 1.006 216 L CA -0.962 53.855 54.840 -0.037 0.000 0.818 216 L CB 2.113 44.130 42.059 -0.071 0.000 1.354 216 L HN 0.048 nan 8.230 nan 0.000 0.415 217 N N 2.237 120.853 118.700 -0.140 0.000 2.324 217 N HA 0.297 5.032 4.740 -0.008 0.000 0.285 217 N C -1.962 173.505 175.510 -0.072 0.000 1.076 217 N CA -0.289 52.699 53.050 -0.104 0.000 0.864 217 N CB 1.780 40.246 38.487 -0.036 0.000 1.632 217 N HN 0.636 nan 8.380 nan 0.000 0.478 218 W N 2.378 123.732 121.300 0.090 0.000 2.304 218 W HA 0.247 4.902 4.660 -0.009 0.000 0.313 218 W C 1.507 178.128 176.519 0.170 0.000 1.323 218 W CA -0.497 56.932 57.345 0.139 0.000 1.223 218 W CB 0.563 30.129 29.460 0.177 0.000 1.237 218 W HN 0.483 nan 8.180 nan 0.000 0.535 219 I N 2.872 123.649 120.570 0.344 0.000 2.556 219 I HA 0.109 4.274 4.170 -0.008 0.000 0.251 219 I C 0.714 177.047 176.117 0.359 0.000 1.105 219 I CA 0.756 62.203 61.300 0.245 0.000 1.436 219 I CB -0.510 37.566 38.000 0.126 0.000 1.139 219 I HN 0.197 nan 8.210 nan 0.000 0.438 220 I N 2.248 123.034 120.570 0.359 0.000 2.411 220 I HA 0.253 4.418 4.170 -0.008 0.000 0.284 220 I C -2.426 173.926 176.117 0.392 0.000 1.012 220 I CA -1.832 59.590 61.300 0.203 0.000 1.119 220 I CB 2.034 40.084 38.000 0.084 0.000 1.261 220 I HN -0.203 nan 8.210 nan 0.000 0.448 221 P HA -0.004 nan 4.420 nan 0.000 0.262 221 P C -0.328 176.994 177.300 0.035 0.000 1.182 221 P CA 0.599 63.766 63.100 0.111 0.000 0.761 221 P CB 0.283 32.055 31.700 0.119 0.000 0.795 222 D N 0.582 120.830 120.400 -0.253 0.000 3.046 222 D HA -0.206 4.429 4.640 -0.008 0.000 0.210 222 D C 0.980 177.354 176.300 0.122 0.000 1.124 222 D CA 1.312 55.242 54.000 -0.116 0.000 0.986 222 D CB -0.760 40.004 40.800 -0.061 0.000 1.118 222 D HN 0.422 nan 8.370 nan 0.000 0.416 223 R N -1.239 119.421 120.500 0.268 0.000 2.840 223 R HA 0.332 4.667 4.340 -0.008 0.000 0.173 223 R C -0.556 175.633 176.300 -0.185 0.000 0.791 223 R CA 0.601 56.727 56.100 0.043 0.000 1.069 223 R CB 0.743 31.103 30.300 0.100 0.000 1.537 223 R HN -0.000 nan 8.270 nan 0.000 0.609 224 F N 0.836 120.898 119.950 0.187 0.000 2.539 224 F HA 0.560 5.082 4.527 -0.008 0.000 0.318 224 F C -0.512 175.244 175.800 -0.072 0.000 1.135 224 F CA -0.757 57.249 58.000 0.010 0.000 0.915 224 F CB 1.993 40.986 39.000 -0.012 0.000 1.176 224 F HN -0.170 nan 8.300 nan 0.000 0.440 225 I N 2.580 123.044 120.570 -0.177 0.000 2.646 225 I HA 0.771 4.936 4.170 -0.008 0.000 0.299 225 I C -0.633 175.426 176.117 -0.096 0.000 1.036 225 I CA -0.967 60.068 61.300 -0.442 0.000 1.074 225 I CB 2.097 39.528 38.000 -0.947 0.000 1.258 225 I HN 0.650 nan 8.210 nan 0.000 0.430 226 A N 5.863 128.670 122.820 -0.022 0.000 2.365 226 A HA 0.935 5.250 4.320 -0.008 0.000 0.318 226 A C -1.058 176.657 177.584 0.219 0.000 1.091 226 A CA -0.399 51.711 52.037 0.122 0.000 0.763 226 A CB 1.125 20.147 19.000 0.036 0.000 1.248 226 A HN 0.675 nan 8.150 nan 0.000 0.442 227 F N -0.262 119.631 119.950 -0.095 0.000 2.686 227 F HA 0.613 5.134 4.527 -0.010 0.000 0.311 227 F C -0.330 175.436 175.800 -0.057 0.000 1.128 227 F CA -1.340 56.589 58.000 -0.118 0.000 0.946 227 F CB 0.534 39.381 39.000 -0.256 0.000 1.336 227 F HN 0.671 nan 8.300 nan 0.000 0.457 228 C N 2.755 122.023 119.300 -0.054 0.000 2.648 228 C HA 0.557 5.012 4.460 -0.008 0.000 0.419 228 C C 1.386 176.198 174.990 -0.296 0.000 1.352 228 C CA 0.428 59.390 59.018 -0.093 0.000 1.816 228 C CB -0.781 27.006 27.740 0.078 0.000 2.598 228 C HN 1.196 nan 8.230 nan 0.000 0.598 229 G N 7.466 116.108 108.800 -0.264 0.000 2.224 229 G HA2 0.336 4.291 3.960 -0.008 0.000 0.239 229 G HA3 0.336 4.291 3.960 -0.008 0.000 0.239 229 G C -2.634 171.998 174.900 -0.447 0.000 1.240 229 G CA -0.355 44.499 45.100 -0.410 0.000 0.896 229 G HN 0.768 nan 8.290 nan 0.000 0.496 230 P HA 0.195 nan 4.420 nan 0.000 0.286 230 P C -0.357 176.857 177.300 -0.142 0.000 1.269 230 P CA -0.289 62.725 63.100 -0.145 0.000 0.787 230 P CB 0.857 32.472 31.700 -0.142 0.000 0.920 231 H N 0.219 119.372 119.070 0.138 0.000 2.467 231 H HA 0.178 4.727 4.556 -0.011 0.000 0.331 231 H C 0.475 175.855 175.328 0.087 0.000 1.120 231 H CA -0.323 55.809 56.048 0.141 0.000 1.270 231 H CB 1.259 31.079 29.762 0.098 0.000 1.466 231 H HN 0.317 nan 8.280 nan 0.000 0.504 232 S N 4.034 119.876 115.700 0.237 0.000 2.466 232 S HA 0.065 4.530 4.470 -0.008 0.000 0.286 232 S C 0.365 175.008 174.600 0.072 0.000 1.221 232 S CA -0.164 58.118 58.200 0.136 0.000 1.091 232 S CB -0.427 62.858 63.200 0.140 0.000 0.956 232 S HN 0.748 nan 8.310 nan 0.000 0.501 233 R N 2.100 122.612 120.500 0.021 0.000 1.317 233 R HA -0.105 4.230 4.340 -0.008 0.000 0.418 233 R C -0.052 176.240 176.300 -0.013 0.000 1.296 233 R CA 0.370 56.464 56.100 -0.010 0.000 0.915 233 R CB -1.604 28.686 30.300 -0.016 0.000 2.946 233 R HN 1.027 nan 8.270 nan 0.000 0.503 234 A N 3.910 126.707 122.820 -0.038 0.000 2.433 234 A HA 0.291 4.606 4.320 -0.008 0.000 0.250 234 A C 0.724 178.255 177.584 -0.088 0.000 1.113 234 A CA 1.078 53.079 52.037 -0.061 0.000 0.794 234 A CB 0.268 19.213 19.000 -0.092 0.000 1.067 234 A HN 0.783 nan 8.150 nan 0.000 0.510 235 R N 0.249 120.679 120.500 -0.117 0.000 2.498 235 R HA 0.156 4.491 4.340 -0.008 0.000 0.196 235 R C -0.928 175.295 176.300 -0.128 0.000 1.269 235 R CA -0.198 55.818 56.100 -0.140 0.000 1.262 235 R CB -0.525 29.657 30.300 -0.197 0.000 1.415 235 R HN 0.641 nan 8.270 nan 0.000 0.784 236 L N 1.266 122.400 121.223 -0.148 0.000 2.747 236 L HA 0.167 4.502 4.340 -0.008 0.000 0.248 236 L C -0.184 176.644 176.870 -0.070 0.000 1.191 236 L CA 0.894 55.657 54.840 -0.128 0.000 1.003 236 L CB -0.112 41.847 42.059 -0.167 0.000 1.235 236 L HN 0.258 nan 8.230 nan 0.000 0.426 237 E N 0.614 120.756 120.200 -0.097 0.000 2.437 237 E HA 0.328 4.673 4.350 -0.008 0.000 0.238 237 E C -0.613 175.942 176.600 -0.076 0.000 0.969 237 E CA -0.240 56.113 56.400 -0.077 0.000 0.759 237 E CB 1.315 30.981 29.700 -0.057 0.000 1.283 237 E HN 0.190 nan 8.360 nan 0.000 0.416 238 S N 0.596 116.208 115.700 -0.147 0.000 3.152 238 S HA -0.150 4.315 4.470 -0.008 0.000 0.857 238 S C 1.091 175.645 174.600 -0.077 0.000 1.044 238 S CA 0.301 58.430 58.200 -0.118 0.000 1.231 238 S CB -0.767 62.413 63.200 -0.033 0.000 0.871 238 S HN 1.083 nan 8.310 nan 0.000 0.252 239 G N 1.465 110.157 108.800 -0.180 0.000 2.451 239 G HA2 -0.367 3.588 3.960 -0.008 0.000 0.253 239 G HA3 -0.367 3.588 3.960 -0.008 0.000 0.253 239 G C -0.079 174.528 174.900 -0.489 0.000 1.033 239 G CA 1.349 46.283 45.100 -0.277 0.000 0.633 239 G HN 1.214 nan 8.290 nan 0.000 0.537 240 Y N -1.065 119.064 120.300 -0.284 0.000 2.549 240 Y HA 0.808 5.355 4.550 -0.006 0.000 0.339 240 Y C 0.638 176.258 175.900 -0.466 0.000 1.053 240 Y CA -1.010 56.942 58.100 -0.247 0.000 1.105 240 Y CB 1.865 40.220 38.460 -0.176 0.000 1.258 240 Y HN 0.153 nan 8.280 nan 0.000 0.478 241 H N 0.597 119.752 119.070 0.141 0.000 3.186 241 H HA 0.134 4.683 4.556 -0.011 0.000 0.219 241 H C -1.078 174.323 175.328 0.123 0.000 1.393 241 H CA -0.441 55.645 56.048 0.063 0.000 1.183 241 H CB 0.543 30.380 29.762 0.125 0.000 2.346 241 H HN 0.698 nan 8.280 nan 0.000 0.535 242 Q N 1.083 120.991 119.800 0.180 0.000 2.293 242 Q HA 0.159 4.494 4.340 -0.008 0.000 0.263 242 Q C -0.453 175.620 176.000 0.123 0.000 1.002 242 Q CA -0.007 55.972 55.803 0.293 0.000 0.910 242 Q CB 0.923 29.737 28.738 0.127 0.000 1.185 242 Q HN 0.390 nan 8.270 nan 0.000 0.401 243 H N 0.026 119.231 119.070 0.226 0.000 2.463 243 H HA 0.216 4.766 4.556 -0.010 0.000 0.332 243 H C 0.047 175.417 175.328 0.070 0.000 1.127 243 H CA -0.293 55.803 56.048 0.080 0.000 1.238 243 H CB 1.310 31.054 29.762 -0.029 0.000 1.478 243 H HN 0.617 nan 8.280 nan 0.000 0.499 244 S N 2.362 118.096 115.700 0.056 0.000 2.652 244 S HA 0.190 4.655 4.470 -0.008 0.000 0.270 244 S C -1.820 172.729 174.600 -0.084 0.000 1.243 244 S CA -1.323 56.854 58.200 -0.038 0.000 0.999 244 S CB 1.546 64.699 63.200 -0.077 0.000 0.973 244 S HN 0.406 nan 8.310 nan 0.000 0.544 245 P HA -0.011 nan 4.420 nan 0.000 0.225 245 P C 0.813 178.008 177.300 -0.176 0.000 1.148 245 P CA 0.886 63.700 63.100 -0.475 0.000 0.779 245 P CB 0.020 30.800 31.700 -1.533 0.000 0.780 246 E N -1.100 119.005 120.200 -0.159 0.000 2.106 246 E HA -0.128 4.217 4.350 -0.008 0.000 0.192 246 E C 1.761 178.300 176.600 -0.100 0.000 0.984 246 E CA 1.698 58.048 56.400 -0.083 0.000 0.806 246 E CB -1.023 28.637 29.700 -0.068 0.000 0.750 246 E HN 0.341 nan 8.360 nan 0.000 0.458 247 T N -2.061 112.361 114.554 -0.219 0.000 3.160 247 T HA -0.057 4.288 4.350 -0.008 0.000 0.257 247 T C 0.980 175.399 174.700 -0.468 0.000 1.147 247 T CA 0.574 62.498 62.100 -0.292 0.000 1.064 247 T CB -0.184 68.519 68.868 -0.275 0.000 0.949 247 T HN 0.101 nan 8.240 nan 0.000 0.526 248 Y N 0.043 120.189 120.300 -0.257 0.000 2.558 248 Y HA 0.481 5.029 4.550 -0.003 0.000 0.273 248 Y C 2.037 177.531 175.900 -0.676 0.000 1.100 248 Y CA -1.433 56.234 58.100 -0.722 0.000 1.276 248 Y CB -0.184 37.622 38.460 -1.090 0.000 1.196 248 Y HN 0.151 nan 8.280 nan 0.000 0.527 249 I N 0.179 120.730 120.570 -0.032 0.000 2.151 249 I HA -0.379 3.786 4.170 -0.008 0.000 0.243 249 I C 2.635 178.933 176.117 0.303 0.000 1.080 249 I CA 1.708 63.170 61.300 0.271 0.000 1.339 249 I CB -0.318 37.894 38.000 0.353 0.000 1.039 249 I HN 0.303 nan 8.210 nan 0.000 0.409 250 Q N 0.253 120.165 119.800 0.187 0.000 1.942 250 Q HA -0.288 4.047 4.340 -0.008 0.000 0.203 250 Q C 2.414 178.571 176.000 0.261 0.000 0.987 250 Q CA 2.241 58.162 55.803 0.197 0.000 0.844 250 Q CB -0.446 28.385 28.738 0.155 0.000 0.911 250 Q HN 0.488 nan 8.270 nan 0.000 0.423 251 Y N 0.396 120.788 120.300 0.153 0.000 2.139 251 Y HA -0.313 4.230 4.550 -0.012 0.000 0.282 251 Y C 1.977 178.149 175.900 0.454 0.000 1.179 251 Y CA 1.945 60.190 58.100 0.241 0.000 1.161 251 Y CB -0.394 38.081 38.460 0.025 0.000 0.970 251 Y HN 0.205 nan 8.280 nan 0.000 0.511 252 F N 0.501 120.585 119.950 0.222 0.000 2.126 252 F HA -0.207 4.320 4.527 -0.000 0.000 0.299 252 F C 2.286 178.218 175.800 0.219 0.000 1.096 252 F CA 1.596 59.683 58.000 0.146 0.000 1.255 252 F CB -1.061 37.958 39.000 0.032 0.000 0.997 252 F HN 0.088 nan 8.300 nan 0.000 0.479 253 K N -0.218 120.454 120.400 0.454 0.000 2.057 253 K HA -0.130 4.185 4.320 -0.008 0.000 0.206 253 K C 1.631 178.283 176.600 0.087 0.000 1.050 253 K CA 1.193 57.621 56.287 0.235 0.000 0.935 253 K CB -0.227 32.368 32.500 0.158 0.000 0.715 253 K HN 0.147 nan 8.250 nan 0.000 0.439 254 N N 0.414 119.135 118.700 0.035 0.000 2.453 254 N HA -0.099 4.636 4.740 -0.008 0.000 0.183 254 N C 0.638 175.924 175.510 -0.372 0.000 1.041 254 N CA 0.949 53.903 53.050 -0.159 0.000 0.900 254 N CB 0.048 38.415 38.487 -0.200 0.000 0.961 254 N HN 0.335 nan 8.380 nan 0.000 0.443 255 H N 0.334 119.352 119.070 -0.087 0.000 2.486 255 H HA 0.218 4.768 4.556 -0.010 0.000 0.284 255 H C -0.071 175.287 175.328 0.049 0.000 1.103 255 H CA -0.269 55.749 56.048 -0.050 0.000 1.089 255 H CB 0.209 29.971 29.762 0.000 0.000 1.603 255 H HN 0.049 nan 8.280 nan 0.000 0.557 256 N N 0.480 119.227 118.700 0.077 0.000 2.725 256 N HA -0.161 4.574 4.740 -0.008 0.000 0.249 256 N C -0.124 175.428 175.510 0.069 0.000 1.103 256 N CA 0.380 53.465 53.050 0.060 0.000 0.707 256 N CB -1.709 36.788 38.487 0.017 0.000 1.043 256 N HN 0.100 nan 8.380 nan 0.000 0.553 257 V N 1.308 121.275 119.914 0.089 0.000 2.479 257 V HA 0.097 4.212 4.120 -0.008 0.000 0.281 257 V C 1.813 177.998 176.094 0.152 0.000 1.031 257 V CA 1.062 63.333 62.300 -0.049 0.000 1.038 257 V CB 1.091 32.645 31.823 -0.449 0.000 0.981 257 V HN 0.529 nan 8.190 nan 0.000 0.478 258 T N 0.035 114.624 114.554 0.058 0.000 3.010 258 T HA 0.192 4.537 4.350 -0.008 0.000 0.257 258 T C 0.552 175.341 174.700 0.148 0.000 1.020 258 T CA -0.000 62.173 62.100 0.122 0.000 0.938 258 T CB 0.339 69.222 68.868 0.026 0.000 1.049 258 T HN 0.571 nan 8.240 nan 0.000 0.522 259 T N 1.709 116.280 114.554 0.028 0.000 2.909 259 T HA 0.713 5.058 4.350 -0.008 0.000 0.299 259 T C -1.232 173.404 174.700 -0.107 0.000 1.073 259 T CA -0.633 61.479 62.100 0.020 0.000 0.999 259 T CB 2.041 70.887 68.868 -0.037 0.000 1.098 259 T HN 0.221 nan 8.240 nan 0.000 0.477 260 I N 2.626 123.172 120.570 -0.040 0.000 2.512 260 I HA 0.457 4.622 4.170 -0.008 0.000 0.287 260 I C -0.923 175.115 176.117 -0.133 0.000 1.069 260 I CA -0.778 60.439 61.300 -0.138 0.000 1.056 260 I CB 1.743 39.598 38.000 -0.242 0.000 1.229 260 I HN 0.448 nan 8.210 nan 0.000 0.429 261 I N 5.747 126.279 120.570 -0.062 0.000 2.377 261 I HA 0.498 4.663 4.170 -0.008 0.000 0.293 261 I C -0.100 175.923 176.117 -0.157 0.000 0.987 261 I CA -0.677 60.590 61.300 -0.055 0.000 1.185 261 I CB 1.853 39.900 38.000 0.078 0.000 1.341 261 I HN 0.531 nan 8.210 nan 0.000 0.455 262 R N 6.245 126.630 120.500 -0.192 0.000 2.393 262 R HA 0.546 4.881 4.340 -0.008 0.000 0.315 262 R C -0.430 175.761 176.300 -0.181 0.000 0.952 262 R CA -0.492 55.401 56.100 -0.346 0.000 0.842 262 R CB 1.193 31.472 30.300 -0.035 0.000 1.163 262 R HN 0.766 nan 8.270 nan 0.000 0.450 263 L N 1.996 123.045 121.223 -0.289 0.000 2.575 263 L HA 0.222 4.557 4.340 -0.008 0.000 0.228 263 L C 1.018 177.793 176.870 -0.159 0.000 1.075 263 L CA -0.395 54.327 54.840 -0.196 0.000 0.867 263 L CB -0.304 41.585 42.059 -0.283 0.000 1.097 263 L HN 0.615 nan 8.230 nan 0.000 0.485 264 N N 2.515 121.133 118.700 -0.137 0.000 2.204 264 N HA -0.055 4.680 4.740 -0.008 0.000 0.232 264 N C 0.124 175.749 175.510 0.192 0.000 1.340 264 N CA 0.241 53.296 53.050 0.007 0.000 0.883 264 N CB 0.455 38.974 38.487 0.054 0.000 1.109 264 N HN 0.167 nan 8.380 nan 0.000 0.470 265 K N -0.114 120.357 120.400 0.118 0.000 2.179 265 K HA 0.348 4.663 4.320 -0.008 0.000 0.238 265 K C -0.379 176.159 176.600 -0.103 0.000 1.033 265 K CA -0.595 55.636 56.287 -0.092 0.000 0.926 265 K CB 0.589 33.016 32.500 -0.121 0.000 1.151 265 K HN 0.343 nan 8.250 nan 0.000 0.492 266 R N 1.037 121.424 120.500 -0.189 0.000 2.272 266 R HA 0.119 4.454 4.340 -0.008 0.000 0.334 266 R C 0.411 176.643 176.300 -0.114 0.000 1.117 266 R CA -0.159 55.836 56.100 -0.175 0.000 0.966 266 R CB 0.304 30.494 30.300 -0.183 0.000 1.049 266 R HN 0.590 nan 8.270 nan 0.000 0.477 267 M N 2.203 121.751 119.600 -0.087 0.000 2.461 267 M HA 0.086 4.561 4.480 -0.008 0.000 0.255 267 M C -0.310 176.061 176.300 0.119 0.000 1.137 267 M CA 0.641 55.978 55.300 0.062 0.000 1.086 267 M CB 0.119 32.826 32.600 0.178 0.000 1.356 267 M HN 0.393 nan 8.290 nan 0.000 0.487 268 Y N -3.102 117.224 120.300 0.044 0.000 2.615 268 Y HA 0.643 5.191 4.550 -0.004 0.000 0.341 268 Y C -0.885 175.014 175.900 -0.002 0.000 1.089 268 Y CA -2.039 56.067 58.100 0.010 0.000 1.049 268 Y CB 0.413 38.862 38.460 -0.019 0.000 1.296 268 Y HN -0.177 nan 8.280 nan 0.000 0.470 269 D N 1.165 121.641 120.400 0.126 0.000 2.312 269 D HA 0.300 4.935 4.640 -0.008 0.000 0.252 269 D C 1.031 177.385 176.300 0.091 0.000 1.150 269 D CA 0.645 54.662 54.000 0.027 0.000 0.870 269 D CB 2.063 42.880 40.800 0.028 0.000 1.153 269 D HN 0.917 nan 8.370 nan 0.000 0.457 270 A N 5.550 128.314 122.820 -0.093 0.000 2.009 270 A HA -0.251 4.064 4.320 -0.008 0.000 0.222 270 A C 2.040 179.607 177.584 -0.028 0.000 1.175 270 A CA 1.339 53.222 52.037 -0.257 0.000 0.651 270 A CB -0.278 18.474 19.000 -0.414 0.000 0.815 270 A HN 0.602 nan 8.150 nan 0.000 0.459 271 K N -0.266 120.143 120.400 0.016 0.000 2.077 271 K HA -0.224 4.091 4.320 -0.008 0.000 0.213 271 K C 1.944 178.593 176.600 0.081 0.000 1.051 271 K CA 1.918 58.236 56.287 0.052 0.000 0.929 271 K CB -0.431 32.088 32.500 0.032 0.000 0.715 271 K HN 0.641 nan 8.250 nan 0.000 0.451 272 R N -0.728 119.797 120.500 0.041 0.000 2.200 272 R HA -0.119 4.216 4.340 -0.008 0.000 0.234 272 R C 2.043 178.331 176.300 -0.020 0.000 1.127 272 R CA 1.115 57.187 56.100 -0.047 0.000 0.989 272 R CB -0.204 29.988 30.300 -0.179 0.000 0.869 272 R HN 0.140 nan 8.270 nan 0.000 0.459 273 F N -0.175 119.875 119.950 0.166 0.000 2.419 273 F HA -0.005 4.522 4.527 -0.000 0.000 0.283 273 F C 2.719 178.766 175.800 0.413 0.000 1.044 273 F CA 1.160 59.335 58.000 0.292 0.000 1.376 273 F CB -0.846 38.332 39.000 0.297 0.000 1.131 273 F HN -0.019 nan 8.300 nan 0.000 0.585 274 T N -2.417 112.418 114.554 0.468 0.000 2.788 274 T HA -0.189 4.156 4.350 -0.008 0.000 0.268 274 T C 1.461 176.290 174.700 0.215 0.000 1.044 274 T CA 1.748 64.040 62.100 0.320 0.000 1.139 274 T CB -0.640 68.344 68.868 0.193 0.000 0.867 274 T HN 0.000 nan 8.240 nan 0.000 0.454 275 D N 2.055 122.566 120.400 0.184 0.000 2.354 275 D HA 0.099 4.734 4.640 -0.008 0.000 0.216 275 D C 1.640 178.004 176.300 0.107 0.000 0.970 275 D CA 1.014 55.084 54.000 0.116 0.000 0.905 275 D CB -0.318 40.537 40.800 0.091 0.000 0.903 275 D HN 0.670 nan 8.370 nan 0.000 0.508 276 A N -1.162 121.759 122.820 0.169 0.000 2.500 276 A HA 0.566 4.881 4.320 -0.008 0.000 0.267 276 A C 1.572 179.048 177.584 -0.179 0.000 1.290 276 A CA 0.446 52.525 52.037 0.071 0.000 0.928 276 A CB -0.065 19.086 19.000 0.251 0.000 1.066 276 A HN 0.159 nan 8.150 nan 0.000 0.516 277 G N -1.353 107.388 108.800 -0.098 0.000 2.157 277 G HA2 -0.238 3.717 3.960 -0.008 0.000 0.248 277 G HA3 -0.238 3.717 3.960 -0.008 0.000 0.248 277 G C -0.146 174.632 174.900 -0.204 0.000 0.979 277 G CA 0.050 45.044 45.100 -0.177 0.000 0.650 277 G HN 0.322 nan 8.290 nan 0.000 0.529 278 F N 1.412 121.437 119.950 0.125 0.000 2.410 278 F HA 0.538 5.056 4.527 -0.015 0.000 0.348 278 F C 0.592 176.463 175.800 0.119 0.000 1.106 278 F CA -1.202 56.868 58.000 0.116 0.000 1.163 278 F CB 1.213 40.305 39.000 0.154 0.000 1.129 278 F HN 0.014 nan 8.300 nan 0.000 0.516 279 D N 2.490 123.051 120.400 0.270 0.000 2.312 279 D HA 0.068 4.703 4.640 -0.008 0.000 0.252 279 D C -0.699 175.715 176.300 0.189 0.000 1.150 279 D CA 0.109 54.205 54.000 0.161 0.000 0.870 279 D CB 0.339 41.223 40.800 0.140 0.000 1.153 279 D HN 0.448 nan 8.370 nan 0.000 0.457 280 H N 3.785 122.838 119.070 -0.028 0.000 2.573 280 H HA 0.416 4.968 4.556 -0.008 0.000 0.351 280 H C -0.730 174.450 175.328 -0.247 0.000 1.163 280 H CA -0.389 55.676 56.048 0.030 0.000 1.205 280 H CB 1.161 31.024 29.762 0.170 0.000 1.605 280 H HN 0.571 nan 8.280 nan 0.000 0.525 281 H N 2.066 121.111 119.070 -0.042 0.000 2.996 281 H HA 0.140 4.691 4.556 -0.008 0.000 0.368 281 H C -1.187 174.147 175.328 0.010 0.000 1.185 281 H CA -0.740 55.340 56.048 0.054 0.000 1.160 281 H CB 2.182 31.956 29.762 0.020 0.000 1.820 281 H HN 0.551 nan 8.280 nan 0.000 0.547 282 D N 2.686 123.223 120.400 0.229 0.000 2.420 282 D HA 0.216 4.851 4.640 -0.008 0.000 0.255 282 D C 0.188 176.606 176.300 0.197 0.000 1.185 282 D CA -0.320 53.792 54.000 0.186 0.000 0.904 282 D CB 1.040 41.955 40.800 0.192 0.000 1.102 282 D HN 0.337 nan 8.370 nan 0.000 0.534 283 L N 2.800 124.134 121.223 0.185 0.000 3.035 283 L HA 0.271 4.606 4.340 -0.008 0.000 0.232 283 L C 0.496 177.509 176.870 0.239 0.000 1.341 283 L CA -0.675 54.284 54.840 0.200 0.000 1.177 283 L CB -0.460 41.718 42.059 0.199 0.000 1.555 283 L HN 0.259 nan 8.230 nan 0.000 0.473 284 F N 2.787 122.797 119.950 0.099 0.000 2.629 284 F HA 0.150 4.672 4.527 -0.008 0.000 0.377 284 F C -0.003 175.900 175.800 0.172 0.000 1.101 284 F CA -0.055 57.979 58.000 0.058 0.000 1.301 284 F CB 0.161 39.163 39.000 0.003 0.000 1.062 284 F HN 0.120 nan 8.300 nan 0.000 0.583 285 F N 3.669 122.772 119.950 -1.412 0.000 2.669 285 F HA 0.629 5.151 4.527 -0.008 0.000 0.315 285 F C -0.794 174.371 175.800 -1.059 0.000 1.109 285 F CA -1.394 55.975 58.000 -1.052 0.000 1.028 285 F CB -0.063 38.640 39.000 -0.494 0.000 1.287 285 F HN 0.747 nan 8.300 nan 0.000 0.452 286 A N 2.777 125.214 122.820 -0.639 0.000 2.570 286 A HA 0.019 4.334 4.320 -0.008 0.000 0.274 286 A C 0.214 177.540 177.584 -0.429 0.000 0.943 286 A CA 1.086 52.901 52.037 -0.370 0.000 0.983 286 A CB -0.838 18.092 19.000 -0.116 0.000 0.802 286 A HN 1.019 nan 8.150 nan 0.000 0.456 287 D N 2.381 122.583 120.400 -0.330 0.000 2.487 287 D HA 0.355 4.990 4.640 -0.008 0.000 0.243 287 D C 1.435 177.617 176.300 -0.197 0.000 1.154 287 D CA 1.652 55.481 54.000 -0.286 0.000 0.876 287 D CB 0.103 40.816 40.800 -0.146 0.000 1.161 287 D HN 1.464 nan 8.370 nan 0.000 0.478 288 G N 2.522 111.203 108.800 -0.199 0.000 2.184 288 G HA2 -0.289 3.666 3.960 -0.008 0.000 0.264 288 G HA3 -0.289 3.666 3.960 -0.008 0.000 0.264 288 G C 0.464 175.312 174.900 -0.087 0.000 0.975 288 G CA 0.705 45.733 45.100 -0.120 0.000 0.642 288 G HN 1.050 nan 8.290 nan 0.000 0.536 289 S N -0.644 115.007 115.700 -0.082 0.000 2.745 289 S HA 0.844 5.309 4.470 -0.008 0.000 0.292 289 S C 0.265 174.884 174.600 0.032 0.000 1.127 289 S CA 0.541 58.724 58.200 -0.028 0.000 1.007 289 S CB 1.747 64.936 63.200 -0.019 0.000 1.165 289 S HN 1.424 nan 8.310 nan 0.000 0.544 290 T N -0.679 113.806 114.554 -0.115 0.000 2.929 290 T HA 0.677 5.022 4.350 -0.008 0.000 0.284 290 T C -2.914 171.338 174.700 -0.747 0.000 1.014 290 T CA -1.953 59.870 62.100 -0.462 0.000 1.051 290 T CB 0.997 69.512 68.868 -0.588 0.000 1.028 290 T HN 0.591 nan 8.240 nan 0.000 0.485 291 P HA 0.223 nan 4.420 nan 0.000 0.278 291 P C 0.373 177.240 177.300 -0.722 0.000 1.238 291 P CA -0.304 61.982 63.100 -1.357 0.000 0.794 291 P CB 0.649 31.526 31.700 -1.372 0.000 0.955 292 T N -1.135 113.138 114.554 -0.469 0.000 2.766 292 T HA 0.086 4.431 4.350 -0.008 0.000 0.295 292 T C 0.914 175.535 174.700 -0.133 0.000 1.024 292 T CA -0.164 61.810 62.100 -0.210 0.000 1.018 292 T CB 0.208 68.994 68.868 -0.137 0.000 1.002 292 T HN 0.221 nan 8.240 nan 0.000 0.532 293 D N 0.658 121.039 120.400 -0.031 0.000 2.178 293 D HA 0.023 4.658 4.640 -0.008 0.000 0.202 293 D C 2.360 178.656 176.300 -0.007 0.000 0.974 293 D CA 1.420 55.425 54.000 0.008 0.000 0.841 293 D CB -0.772 40.038 40.800 0.017 0.000 0.953 293 D HN 0.732 nan 8.370 nan 0.000 0.478 294 A N 0.846 123.654 122.820 -0.019 0.000 1.883 294 A HA -0.189 4.126 4.320 -0.008 0.000 0.217 294 A C 2.334 179.915 177.584 -0.005 0.000 1.186 294 A CA 1.164 53.198 52.037 -0.004 0.000 0.624 294 A CB -0.769 18.229 19.000 -0.004 0.000 0.822 294 A HN 0.217 nan 8.150 nan 0.000 0.444 295 I N -0.675 119.861 120.570 -0.056 0.000 2.202 295 I HA -0.200 3.965 4.170 -0.008 0.000 0.242 295 I C 2.348 178.454 176.117 -0.019 0.000 1.091 295 I CA 1.083 62.342 61.300 -0.069 0.000 1.368 295 I CB -0.462 37.395 38.000 -0.240 0.000 1.058 295 I HN 0.144 nan 8.210 nan 0.000 0.410 296 V N 1.016 120.900 119.914 -0.050 0.000 2.324 296 V HA -0.322 3.793 4.120 -0.008 0.000 0.250 296 V C 2.467 178.638 176.094 0.129 0.000 1.060 296 V CA 1.922 64.247 62.300 0.041 0.000 1.042 296 V CB -0.694 31.170 31.823 0.069 0.000 0.650 296 V HN 0.394 nan 8.190 nan 0.000 0.450 297 K N -0.597 119.852 120.400 0.082 0.000 2.148 297 K HA -0.196 4.119 4.320 -0.008 0.000 0.204 297 K C 2.203 178.861 176.600 0.097 0.000 1.050 297 K CA 1.410 57.749 56.287 0.087 0.000 0.942 297 K CB -0.077 32.458 32.500 0.057 0.000 0.724 297 K HN 0.556 nan 8.250 nan 0.000 0.446 298 E N 0.307 120.563 120.200 0.093 0.000 2.047 298 E HA -0.178 4.167 4.350 -0.008 0.000 0.191 298 E C 1.793 178.443 176.600 0.083 0.000 0.987 298 E CA 0.798 57.246 56.400 0.079 0.000 0.799 298 E CB -0.097 29.650 29.700 0.080 0.000 0.752 298 E HN 0.178 nan 8.360 nan 0.000 0.449 299 F N 1.395 121.346 119.950 0.001 0.000 2.043 299 F HA -0.257 4.264 4.527 -0.009 0.000 0.297 299 F C 1.924 177.764 175.800 0.066 0.000 1.121 299 F CA 1.711 59.719 58.000 0.012 0.000 1.199 299 F CB -0.354 38.658 39.000 0.020 0.000 0.968 299 F HN 0.011 nan 8.300 nan 0.000 0.478 300 L N -0.146 121.203 121.223 0.211 0.000 2.079 300 L HA -0.255 4.080 4.340 -0.008 0.000 0.210 300 L C 2.154 179.071 176.870 0.079 0.000 1.081 300 L CA 1.537 56.487 54.840 0.183 0.000 0.752 300 L CB -0.839 41.346 42.059 0.209 0.000 0.896 300 L HN 0.168 nan 8.230 nan 0.000 0.433 301 D N 0.179 120.607 120.400 0.048 0.000 2.084 301 D HA -0.128 4.507 4.640 -0.008 0.000 0.196 301 D C 2.277 178.550 176.300 -0.046 0.000 0.985 301 D CA 1.139 55.160 54.000 0.035 0.000 0.826 301 D CB -0.056 40.768 40.800 0.041 0.000 0.978 301 D HN 0.210 nan 8.370 nan 0.000 0.456 302 I N 0.290 120.765 120.570 -0.159 0.000 2.127 302 I HA -0.353 3.812 4.170 -0.008 0.000 0.241 302 I C 2.497 178.455 176.117 -0.265 0.000 1.075 302 I CA 0.820 61.942 61.300 -0.297 0.000 1.334 302 I CB -0.242 37.424 38.000 -0.557 0.000 1.040 302 I HN 0.130 nan 8.210 nan 0.000 0.405 303 C N 0.571 119.678 119.300 -0.322 0.000 2.436 303 C HA -0.175 4.280 4.460 -0.008 0.000 0.277 303 C C 2.534 177.478 174.990 -0.078 0.000 1.241 303 C CA 0.812 59.662 59.018 -0.281 0.000 1.721 303 C CB -1.154 26.410 27.740 -0.294 0.000 2.043 303 C HN 0.476 nan 8.230 nan 0.000 0.472 304 E N 0.663 120.901 120.200 0.063 0.000 2.501 304 E HA -0.118 4.227 4.350 -0.008 0.000 0.203 304 E C 1.171 177.825 176.600 0.089 0.000 1.072 304 E CA 0.614 57.089 56.400 0.125 0.000 0.885 304 E CB -0.063 29.765 29.700 0.212 0.000 0.813 304 E HN 0.650 nan 8.360 nan 0.000 0.556 305 N N -0.732 117.977 118.700 0.016 0.000 2.168 305 N HA 0.106 4.841 4.740 -0.008 0.000 0.216 305 N C -0.005 175.493 175.510 -0.020 0.000 1.259 305 N CA 0.145 53.202 53.050 0.012 0.000 0.902 305 N CB 0.634 39.134 38.487 0.022 0.000 1.079 305 N HN -0.018 nan 8.380 nan 0.000 0.507 306 A N 1.139 123.916 122.820 -0.071 0.000 2.492 306 A HA 0.027 4.342 4.320 -0.008 0.000 0.236 306 A C 1.026 178.575 177.584 -0.058 0.000 1.078 306 A CA 0.396 52.386 52.037 -0.079 0.000 0.773 306 A CB 0.338 19.239 19.000 -0.164 0.000 1.023 306 A HN 0.112 nan 8.150 nan 0.000 0.504 307 E N -0.511 119.665 120.200 -0.040 0.000 2.476 307 E HA 0.365 4.710 4.350 -0.008 0.000 0.196 307 E C 0.641 177.218 176.600 -0.039 0.000 1.029 307 E CA 0.849 57.231 56.400 -0.030 0.000 0.896 307 E CB 0.218 29.910 29.700 -0.013 0.000 1.012 307 E HN 0.889 nan 8.360 nan 0.000 0.475 308 G N -0.780 107.980 108.800 -0.066 0.000 2.793 308 G HA2 0.598 4.553 3.960 -0.008 0.000 0.248 308 G HA3 0.598 4.553 3.960 -0.008 0.000 0.248 308 G C -0.941 173.885 174.900 -0.123 0.000 1.198 308 G CA -0.257 44.806 45.100 -0.063 0.000 0.865 308 G HN 0.146 nan 8.290 nan 0.000 0.534 309 A N -0.836 121.926 122.820 -0.097 0.000 2.332 309 A HA 0.690 5.005 4.320 -0.008 0.000 0.258 309 A C -0.698 176.699 177.584 -0.313 0.000 1.087 309 A CA 0.087 52.023 52.037 -0.169 0.000 0.802 309 A CB 0.233 19.267 19.000 0.056 0.000 1.042 309 A HN 0.541 nan 8.150 nan 0.000 0.489 310 I N 0.219 120.492 120.570 -0.495 0.000 2.474 310 I HA 0.554 4.719 4.170 -0.008 0.000 0.294 310 I C 0.398 176.260 176.117 -0.426 0.000 1.005 310 I CA 0.011 61.028 61.300 -0.472 0.000 1.113 310 I CB 2.005 39.653 38.000 -0.587 0.000 1.289 310 I HN 0.659 nan 8.210 nan 0.000 0.436 311 A N 5.876 128.444 122.820 -0.420 0.000 2.303 311 A HA 0.852 5.167 4.320 -0.008 0.000 0.320 311 A C -0.814 176.836 177.584 0.111 0.000 1.192 311 A CA -0.539 51.272 52.037 -0.377 0.000 0.821 311 A CB 0.828 19.215 19.000 -1.022 0.000 1.188 311 A HN 0.451 nan 8.150 nan 0.000 0.492 312 V N 3.320 123.403 119.914 0.281 0.000 2.628 312 V HA 0.715 4.830 4.120 -0.008 0.000 0.306 312 V C -0.338 175.790 176.094 0.057 0.000 1.045 312 V CA -0.453 61.973 62.300 0.210 0.000 0.905 312 V CB 1.642 33.597 31.823 0.220 0.000 0.997 312 V HN 1.229 nan 8.190 nan 0.000 0.436 313 H N 1.539 120.449 119.070 -0.267 0.000 3.037 313 H HA 0.823 5.376 4.556 -0.005 0.000 0.355 313 H C -0.374 174.760 175.328 -0.325 0.000 1.263 313 H CA -0.259 55.434 56.048 -0.592 0.000 1.129 313 H CB 1.345 30.183 29.762 -1.540 0.000 1.861 313 H HN 0.836 nan 8.280 nan 0.000 0.546 314 C N 1.328 120.488 119.300 -0.232 0.000 4.405 314 C HA 0.561 5.016 4.460 -0.008 0.000 0.246 314 C C 1.572 176.561 174.990 -0.002 0.000 4.244 314 C CA 0.010 58.910 59.018 -0.196 0.000 1.736 314 C CB 0.555 28.156 27.740 -0.232 0.000 5.064 314 C HN 1.031 nan 8.230 nan 0.000 0.503 315 K N 0.951 121.326 120.400 -0.041 0.000 2.020 315 K HA 0.242 4.557 4.320 -0.008 0.000 0.206 315 K C 1.896 178.498 176.600 0.004 0.000 1.038 315 K CA 1.427 57.721 56.287 0.011 0.000 0.947 315 K CB -0.530 31.982 32.500 0.020 0.000 0.744 315 K HN 0.699 nan 8.250 nan 0.000 0.442 316 A N 0.116 122.921 122.820 -0.025 0.000 2.218 316 A HA 0.235 4.550 4.320 -0.008 0.000 0.209 316 A C 1.167 178.718 177.584 -0.055 0.000 1.168 316 A CA 0.702 52.728 52.037 -0.019 0.000 0.804 316 A CB -0.271 18.704 19.000 -0.042 0.000 0.834 316 A HN 0.651 nan 8.150 nan 0.000 0.482 317 G N -0.987 107.758 108.800 -0.092 0.000 2.225 317 G HA2 -0.276 3.679 3.960 -0.008 0.000 0.267 317 G HA3 -0.276 3.679 3.960 -0.008 0.000 0.267 317 G C 0.562 175.402 174.900 -0.100 0.000 1.024 317 G CA 1.001 46.035 45.100 -0.111 0.000 0.784 317 G HN 0.451 nan 8.290 nan 0.000 0.507 318 L N -1.458 119.688 121.223 -0.129 0.000 2.919 318 L HA 0.381 4.715 4.340 -0.008 0.000 0.169 318 L C 2.918 179.699 176.870 -0.148 0.000 1.228 318 L CA 0.736 55.484 54.840 -0.154 0.000 0.862 318 L CB -1.023 40.886 42.059 -0.249 0.000 1.313 318 L HN 0.209 nan 8.230 nan 0.000 0.526 319 G N 0.267 108.971 108.800 -0.160 0.000 2.604 319 G HA2 -0.237 3.718 3.960 -0.008 0.000 0.216 319 G HA3 -0.237 3.718 3.960 -0.008 0.000 0.216 319 G C 1.597 176.422 174.900 -0.125 0.000 1.265 319 G CA 0.764 45.781 45.100 -0.139 0.000 0.804 319 G HN 0.145 nan 8.290 nan 0.000 0.579 320 R N -0.534 119.872 120.500 -0.156 0.000 2.096 320 R HA -0.026 4.309 4.340 -0.008 0.000 0.235 320 R C 2.941 179.171 176.300 -0.117 0.000 1.127 320 R CA 1.630 57.650 56.100 -0.134 0.000 0.968 320 R CB -0.549 29.532 30.300 -0.364 0.000 0.861 320 R HN 0.336 nan 8.270 nan 0.000 0.440 321 T N -0.396 114.070 114.554 -0.146 0.000 2.701 321 T HA -0.098 4.247 4.350 -0.008 0.000 0.263 321 T C 1.859 176.483 174.700 -0.127 0.000 1.040 321 T CA 1.521 63.542 62.100 -0.132 0.000 1.147 321 T CB -0.517 68.282 68.868 -0.115 0.000 0.865 321 T HN 0.525 nan 8.240 nan 0.000 0.426 322 G N 0.938 109.672 108.800 -0.110 0.000 2.442 322 G HA2 -0.226 3.729 3.960 -0.008 0.000 0.219 322 G HA3 -0.226 3.729 3.960 -0.008 0.000 0.219 322 G C 1.708 176.546 174.900 -0.104 0.000 1.141 322 G CA 1.529 46.572 45.100 -0.096 0.000 0.763 322 G HN 0.457 nan 8.290 nan 0.000 0.554 323 T N 1.219 115.707 114.554 -0.109 0.000 2.708 323 T HA -0.046 4.299 4.350 -0.008 0.000 0.266 323 T C 2.387 176.990 174.700 -0.161 0.000 1.037 323 T CA 0.965 63.008 62.100 -0.095 0.000 1.146 323 T CB -0.178 68.641 68.868 -0.082 0.000 0.865 323 T HN 0.161 nan 8.240 nan 0.000 0.435 324 L N 0.014 121.038 121.223 -0.331 0.000 2.109 324 L HA 0.081 4.416 4.340 -0.008 0.000 0.207 324 L C 2.403 178.954 176.870 -0.532 0.000 1.086 324 L CA 0.878 55.303 54.840 -0.691 0.000 0.760 324 L CB -0.431 40.794 42.059 -1.390 0.000 0.910 324 L HN 0.263 nan 8.230 nan 0.000 0.437 325 I N -0.089 120.296 120.570 -0.308 0.000 2.252 325 I HA -0.258 3.907 4.170 -0.008 0.000 0.245 325 I C 2.778 178.842 176.117 -0.088 0.000 1.102 325 I CA 1.058 62.229 61.300 -0.215 0.000 1.385 325 I CB -0.469 37.364 38.000 -0.278 0.000 1.064 325 I HN 0.185 nan 8.210 nan 0.000 0.414 326 A N -0.039 122.753 122.820 -0.048 0.000 1.978 326 A HA -0.251 4.064 4.320 -0.008 0.000 0.220 326 A C 2.470 180.099 177.584 0.075 0.000 1.170 326 A CA 1.806 53.866 52.037 0.038 0.000 0.636 326 A CB -1.204 17.806 19.000 0.018 0.000 0.810 326 A HN 0.538 nan 8.150 nan 0.000 0.448 327 C N -2.422 116.907 119.300 0.047 0.000 2.436 327 C HA -0.128 4.327 4.460 -0.008 0.000 0.277 327 C C 2.489 177.585 174.990 0.176 0.000 1.241 327 C CA 1.142 60.209 59.018 0.081 0.000 1.721 327 C CB -1.460 26.318 27.740 0.063 0.000 2.043 327 C HN 0.761 nan 8.230 nan 0.000 0.472 328 Y N 1.207 121.593 120.300 0.144 0.000 2.224 328 Y HA -0.134 4.412 4.550 -0.007 0.000 0.289 328 Y C 2.124 178.163 175.900 0.232 0.000 1.146 328 Y CA 1.651 59.884 58.100 0.223 0.000 1.182 328 Y CB -0.264 38.330 38.460 0.224 0.000 0.983 328 Y HN 0.311 nan 8.280 nan 0.000 0.524 329 I N -0.417 120.386 120.570 0.388 0.000 2.353 329 I HA -0.308 3.857 4.170 -0.008 0.000 0.248 329 I C 2.262 178.579 176.117 0.334 0.000 1.119 329 I CA 1.237 62.824 61.300 0.478 0.000 1.417 329 I CB -0.309 37.945 38.000 0.424 0.000 1.078 329 I HN 0.319 nan 8.210 nan 0.000 0.421 330 M N 0.272 120.003 119.600 0.219 0.000 2.175 330 M HA -0.191 4.284 4.480 -0.008 0.000 0.264 330 M C 2.398 178.803 176.300 0.175 0.000 1.063 330 M CA 1.606 57.052 55.300 0.244 0.000 1.119 330 M CB -0.369 32.315 32.600 0.140 0.000 1.377 330 M HN 0.114 nan 8.290 nan 0.000 0.415 331 K N -0.312 120.062 120.400 -0.044 0.000 2.057 331 K HA -0.157 4.158 4.320 -0.008 0.000 0.206 331 K C 1.722 177.973 176.600 -0.582 0.000 1.050 331 K CA 1.225 57.332 56.287 -0.300 0.000 0.935 331 K CB 0.060 32.275 32.500 -0.475 0.000 0.715 331 K HN 0.421 nan 8.250 nan 0.000 0.439 332 H N -1.870 116.915 119.070 -0.475 0.000 2.562 332 H HA 0.021 4.572 4.556 -0.008 0.000 0.267 332 H C 0.607 175.423 175.328 -0.853 0.000 0.959 332 H CA 0.739 56.338 56.048 -0.749 0.000 1.204 332 H CB 0.513 29.596 29.762 -1.132 0.000 1.430 332 H HN 0.250 nan 8.280 nan 0.000 0.545 333 Y N -0.201 120.050 120.300 -0.082 0.000 2.500 333 Y HA 0.240 4.785 4.550 -0.009 0.000 0.246 333 Y C 1.112 176.960 175.900 -0.088 0.000 1.146 333 Y CA -0.354 57.650 58.100 -0.161 0.000 1.230 333 Y CB 0.646 39.105 38.460 -0.001 0.000 1.214 333 Y HN -0.116 nan 8.280 nan 0.000 0.526 334 R N 0.597 121.078 120.500 -0.031 0.000 3.516 334 R HA -0.213 4.122 4.340 -0.008 0.000 0.271 334 R C -0.807 175.534 176.300 0.068 0.000 1.098 334 R CA 0.332 56.284 56.100 -0.248 0.000 0.732 334 R CB -1.556 28.402 30.300 -0.569 0.000 1.152 334 R HN 0.302 nan 8.270 nan 0.000 0.455 335 M N 0.113 119.958 119.600 0.408 0.000 2.342 335 M HA 0.186 4.661 4.480 -0.008 0.000 0.332 335 M C 1.223 177.865 176.300 0.571 0.000 1.166 335 M CA -0.217 55.349 55.300 0.445 0.000 1.086 335 M CB 1.347 34.172 32.600 0.373 0.000 1.541 335 M HN 0.211 nan 8.290 nan 0.000 0.462 336 T N -0.590 114.220 114.554 0.427 0.000 2.813 336 T HA 0.332 4.677 4.350 -0.008 0.000 0.297 336 T C 1.159 175.909 174.700 0.084 0.000 1.036 336 T CA -0.312 61.897 62.100 0.181 0.000 1.044 336 T CB 0.889 69.833 68.868 0.127 0.000 0.993 336 T HN 0.719 nan 8.240 nan 0.000 0.535 337 A N 1.411 124.192 122.820 -0.065 0.000 1.908 337 A HA 0.118 4.433 4.320 -0.008 0.000 0.218 337 A C 2.654 180.255 177.584 0.030 0.000 1.181 337 A CA 1.916 53.903 52.037 -0.083 0.000 0.627 337 A CB -1.544 17.311 19.000 -0.242 0.000 0.818 337 A HN 1.234 nan 8.150 nan 0.000 0.445 338 A N -0.326 122.571 122.820 0.128 0.000 1.898 338 A HA -0.141 4.173 4.320 -0.008 0.000 0.216 338 A C 1.917 179.630 177.584 0.215 0.000 1.181 338 A CA 1.623 53.825 52.037 0.275 0.000 0.620 338 A CB -0.503 18.695 19.000 0.329 0.000 0.819 338 A HN 0.633 nan 8.150 nan 0.000 0.442 339 E N -0.801 119.517 120.200 0.198 0.000 2.072 339 E HA -0.118 4.227 4.350 -0.008 0.000 0.191 339 E C 2.091 178.853 176.600 0.270 0.000 0.985 339 E CA 1.603 58.141 56.400 0.229 0.000 0.801 339 E CB -0.298 29.537 29.700 0.226 0.000 0.750 339 E HN 0.585 nan 8.360 nan 0.000 0.452 340 T N 1.359 116.060 114.554 0.246 0.000 2.674 340 T HA -0.132 4.213 4.350 -0.008 0.000 0.265 340 T C 1.990 176.824 174.700 0.224 0.000 1.039 340 T CA 0.984 63.244 62.100 0.267 0.000 1.150 340 T CB -0.247 68.743 68.868 0.203 0.000 0.864 340 T HN 0.096 nan 8.240 nan 0.000 0.427 341 I N 1.391 122.050 120.570 0.148 0.000 2.208 341 I HA -0.237 3.928 4.170 -0.008 0.000 0.245 341 I C 2.877 179.056 176.117 0.103 0.000 1.097 341 I CA 1.158 62.519 61.300 0.102 0.000 1.363 341 I CB -0.491 37.574 38.000 0.108 0.000 1.051 341 I HN 0.210 nan 8.210 nan 0.000 0.413 342 A N 0.747 123.658 122.820 0.152 0.000 1.858 342 A HA -0.274 4.041 4.320 -0.008 0.000 0.216 342 A C 2.286 179.962 177.584 0.154 0.000 1.190 342 A CA 1.565 53.673 52.037 0.118 0.000 0.617 342 A CB -1.263 17.834 19.000 0.162 0.000 0.827 342 A HN 0.731 nan 8.150 nan 0.000 0.443 343 W N 0.879 122.243 121.300 0.107 0.000 2.335 343 W HA -0.204 4.452 4.660 -0.008 0.000 0.311 343 W C 1.778 178.358 176.519 0.103 0.000 1.213 343 W CA 2.247 59.670 57.345 0.131 0.000 1.274 343 W CB -0.246 29.317 29.460 0.172 0.000 1.148 343 W HN 0.205 nan 8.180 nan 0.000 0.498 344 V N 1.640 121.504 119.914 -0.084 0.000 2.332 344 V HA -0.302 3.813 4.120 -0.008 0.000 0.248 344 V C 2.472 178.456 176.094 -0.183 0.000 1.055 344 V CA 2.229 64.423 62.300 -0.178 0.000 1.038 344 V CB -0.909 30.894 31.823 -0.033 0.000 0.651 344 V HN 0.175 nan 8.190 nan 0.000 0.450 345 R N -0.570 119.857 120.500 -0.121 0.000 2.148 345 R HA 0.049 4.384 4.340 -0.008 0.000 0.223 345 R C 2.178 178.407 176.300 -0.119 0.000 1.088 345 R CA 1.095 57.133 56.100 -0.103 0.000 0.985 345 R CB -0.257 29.978 30.300 -0.108 0.000 0.880 345 R HN 0.466 nan 8.270 nan 0.000 0.451 346 I N -0.284 120.170 120.570 -0.194 0.000 2.353 346 I HA -0.280 3.885 4.170 -0.008 0.000 0.248 346 I C 2.082 178.106 176.117 -0.154 0.000 1.119 346 I CA 0.835 62.039 61.300 -0.159 0.000 1.417 346 I CB -0.169 37.753 38.000 -0.131 0.000 1.078 346 I HN 0.235 nan 8.210 nan 0.000 0.421 347 C N -0.299 118.803 119.300 -0.330 0.000 2.500 347 C HA -0.022 4.433 4.460 -0.008 0.000 0.279 347 C C 1.696 176.742 174.990 0.093 0.000 1.288 347 C CA 0.193 59.140 59.018 -0.119 0.000 1.710 347 C CB -0.807 26.761 27.740 -0.286 0.000 2.052 347 C HN 0.350 nan 8.230 nan 0.000 0.488 348 R N 0.616 121.114 120.500 -0.003 0.000 2.513 348 R HA 0.269 4.604 4.340 -0.008 0.000 0.283 348 R C -2.969 173.358 176.300 0.045 0.000 1.535 348 R CA -1.405 54.716 56.100 0.035 0.000 1.315 348 R CB 0.854 31.150 30.300 -0.007 0.000 1.163 348 R HN 0.129 nan 8.270 nan 0.000 0.573 349 P HA 0.030 nan 4.420 nan 0.000 0.265 349 P C 0.497 177.912 177.300 0.192 0.000 1.187 349 P CA 1.204 64.421 63.100 0.196 0.000 0.766 349 P CB 0.910 32.782 31.700 0.286 0.000 0.820 350 G N 1.196 110.048 108.800 0.086 0.000 2.213 350 G HA2 -0.215 3.740 3.960 -0.008 0.000 0.226 350 G HA3 -0.215 3.740 3.960 -0.008 0.000 0.226 350 G C 0.286 175.038 174.900 -0.246 0.000 0.992 350 G CA -0.092 44.868 45.100 -0.233 0.000 0.632 350 G HN 0.573 nan 8.290 nan 0.000 0.511 351 S N 0.388 116.005 115.700 -0.138 0.000 2.562 351 S HA 0.511 4.976 4.470 -0.008 0.000 0.281 351 S C 0.608 175.150 174.600 -0.097 0.000 1.333 351 S CA 0.349 58.475 58.200 -0.123 0.000 1.052 351 S CB 1.739 64.885 63.200 -0.089 0.000 0.884 351 S HN 1.682 nan 8.310 nan 0.000 0.506 352 V N 2.508 122.364 119.914 -0.096 0.000 3.478 352 V HA -0.196 3.919 4.120 -0.008 0.000 0.490 352 V C -0.524 175.528 176.094 -0.071 0.000 0.682 352 V CA 0.354 62.610 62.300 -0.072 0.000 2.029 352 V CB -1.815 29.980 31.823 -0.048 0.000 2.466 352 V HN 0.787 nan 8.190 nan 0.000 0.504 353 I N 3.412 123.939 120.570 -0.072 0.000 2.730 353 I HA 0.769 4.934 4.170 -0.008 0.000 0.298 353 I C 1.251 177.343 176.117 -0.041 0.000 1.089 353 I CA 0.124 61.386 61.300 -0.062 0.000 1.041 353 I CB 2.092 40.043 38.000 -0.081 0.000 1.235 353 I HN 1.098 nan 8.210 nan 0.000 0.423 354 G N 5.541 114.326 108.800 -0.026 0.000 2.672 354 G HA2 -0.271 3.684 3.960 -0.008 0.000 0.324 354 G HA3 -0.271 3.684 3.960 -0.008 0.000 0.324 354 G C -1.731 173.163 174.900 -0.010 0.000 1.286 354 G CA 0.479 45.572 45.100 -0.012 0.000 1.004 354 G HN 0.515 nan 8.290 nan 0.000 0.548 355 P HA 0.036 nan 4.420 nan 0.000 0.231 355 P C 1.591 178.891 177.300 -0.001 0.000 1.158 355 P CA 1.547 64.644 63.100 -0.004 0.000 0.763 355 P CB -0.087 31.607 31.700 -0.010 0.000 0.805 356 Q N -0.458 119.330 119.800 -0.020 0.000 2.167 356 Q HA -0.151 4.184 4.340 -0.008 0.000 0.202 356 Q C 2.242 178.240 176.000 -0.004 0.000 0.970 356 Q CA 1.244 57.040 55.803 -0.011 0.000 0.855 356 Q CB -0.323 28.390 28.738 -0.042 0.000 0.911 356 Q HN 0.407 nan 8.270 nan 0.000 0.438 357 Q N 0.012 119.773 119.800 -0.066 0.000 2.119 357 Q HA -0.187 4.148 4.340 -0.008 0.000 0.201 357 Q C 2.022 177.847 176.000 -0.291 0.000 0.972 357 Q CA 1.153 56.833 55.803 -0.204 0.000 0.847 357 Q CB 0.033 28.685 28.738 -0.144 0.000 0.903 357 Q HN 0.447 nan 8.270 nan 0.000 0.433 358 Q N -0.167 119.550 119.800 -0.138 0.000 2.124 358 Q HA -0.174 4.161 4.340 -0.008 0.000 0.202 358 Q C 1.865 177.798 176.000 -0.113 0.000 0.977 358 Q CA 1.180 56.910 55.803 -0.122 0.000 0.850 358 Q CB -0.229 28.492 28.738 -0.028 0.000 0.901 358 Q HN 0.306 nan 8.270 nan 0.000 0.429 359 F N 1.615 121.461 119.950 -0.174 0.000 2.069 359 F HA -0.214 4.308 4.527 -0.008 0.000 0.298 359 F C 1.829 177.513 175.800 -0.194 0.000 1.113 359 F CA 1.366 59.267 58.000 -0.165 0.000 1.214 359 F CB -0.235 38.673 39.000 -0.152 0.000 0.978 359 F HN -0.052 nan 8.300 nan 0.000 0.474 360 L N -0.610 120.473 121.223 -0.234 0.000 2.046 360 L HA -0.232 4.103 4.340 -0.008 0.000 0.208 360 L C 2.432 179.058 176.870 -0.406 0.000 1.077 360 L CA 1.174 55.810 54.840 -0.340 0.000 0.747 360 L CB -1.011 40.926 42.059 -0.203 0.000 0.896 360 L HN 0.053 nan 8.230 nan 0.000 0.432 361 V N -0.332 119.336 119.914 -0.411 0.000 2.332 361 V HA -0.344 3.771 4.120 -0.008 0.000 0.248 361 V C 2.451 178.347 176.094 -0.329 0.000 1.055 361 V CA 1.897 63.967 62.300 -0.384 0.000 1.038 361 V CB -0.431 31.149 31.823 -0.405 0.000 0.651 361 V HN 0.463 nan 8.190 nan 0.000 0.450 362 M N -0.445 118.957 119.600 -0.330 0.000 2.098 362 M HA -0.077 4.398 4.480 -0.008 0.000 0.262 362 M C 2.071 178.152 176.300 -0.365 0.000 1.072 362 M CA 1.837 56.958 55.300 -0.298 0.000 1.133 362 M CB -0.653 31.796 32.600 -0.251 0.000 1.344 362 M HN 0.142 nan 8.290 nan 0.000 0.414 363 K N 0.788 120.871 120.400 -0.528 0.000 2.442 363 K HA -0.147 4.168 4.320 -0.008 0.000 0.198 363 K C 1.773 178.137 176.600 -0.393 0.000 1.042 363 K CA 0.638 56.620 56.287 -0.508 0.000 0.958 363 K CB -0.470 31.563 32.500 -0.778 0.000 0.766 363 K HN 0.617 nan 8.250 nan 0.000 0.474 364 Q N 0.537 120.081 119.800 -0.427 0.000 2.029 364 Q HA -0.194 4.141 4.340 -0.008 0.000 0.209 364 Q C 1.361 177.034 176.000 -0.546 0.000 0.999 364 Q CA 2.627 58.114 55.803 -0.527 0.000 0.857 364 Q CB -0.134 28.213 28.738 -0.651 0.000 0.926 364 Q HN 0.199 nan 8.270 nan 0.000 0.415 365 T N 1.343 115.645 114.554 -0.421 0.000 2.759 365 T HA -0.172 4.173 4.350 -0.008 0.000 0.269 365 T C 1.586 176.234 174.700 -0.087 0.000 1.042 365 T CA 1.346 63.304 62.100 -0.236 0.000 1.140 365 T CB -0.441 68.331 68.868 -0.160 0.000 0.864 365 T HN 0.420 nan 8.240 nan 0.000 0.455 366 N N 1.003 119.626 118.700 -0.129 0.000 2.216 366 N HA -0.005 4.730 4.740 -0.008 0.000 0.183 366 N C 1.835 177.316 175.510 -0.049 0.000 1.017 366 N CA 0.856 53.859 53.050 -0.079 0.000 0.861 366 N CB -0.158 38.263 38.487 -0.110 0.000 0.986 366 N HN 0.381 nan 8.380 nan 0.000 0.428 367 L N -0.856 120.323 121.223 -0.075 0.000 2.179 367 L HA -0.061 4.274 4.340 -0.008 0.000 0.208 367 L C 2.205 179.126 176.870 0.084 0.000 1.096 367 L CA 0.388 55.207 54.840 -0.035 0.000 0.779 367 L CB -0.409 41.611 42.059 -0.064 0.000 0.922 367 L HN 0.195 nan 8.230 nan 0.000 0.443 368 W N 0.262 121.488 121.300 -0.122 0.000 2.355 368 W HA -0.201 4.454 4.660 -0.009 0.000 0.309 368 W C 2.341 178.799 176.519 -0.102 0.000 1.206 368 W CA 0.859 58.139 57.345 -0.108 0.000 1.284 368 W CB -0.789 28.625 29.460 -0.077 0.000 1.145 368 W HN 0.103 nan 8.180 nan 0.000 0.502 369 L N 0.686 122.001 121.223 0.153 0.000 2.156 369 L HA -0.090 4.245 4.340 -0.008 0.000 0.208 369 L C 2.064 178.944 176.870 0.017 0.000 1.095 369 L CA 1.939 56.816 54.840 0.061 0.000 0.770 369 L CB -0.957 41.132 42.059 0.050 0.000 0.914 369 L HN -0.028 nan 8.230 nan 0.000 0.439 370 E N -0.594 119.605 120.200 -0.001 0.000 2.077 370 E HA -0.180 4.165 4.350 -0.008 0.000 0.193 370 E C 2.034 178.609 176.600 -0.043 0.000 0.989 370 E CA 1.047 57.436 56.400 -0.020 0.000 0.800 370 E CB -0.439 29.232 29.700 -0.049 0.000 0.746 370 E HN 0.675 nan 8.360 nan 0.000 0.452 371 G N 1.059 109.780 108.800 -0.133 0.000 2.408 371 G HA2 -0.246 3.709 3.960 -0.008 0.000 0.217 371 G HA3 -0.246 3.709 3.960 -0.008 0.000 0.217 371 G C 1.133 175.998 174.900 -0.058 0.000 1.150 371 G CA 0.757 45.721 45.100 -0.227 0.000 0.776 371 G HN 0.122 nan 8.290 nan 0.000 0.542 372 D N 0.047 120.418 120.400 -0.048 0.000 2.092 372 D HA -0.136 4.499 4.640 -0.008 0.000 0.193 372 D C 2.567 178.875 176.300 0.013 0.000 0.994 372 D CA 1.876 55.858 54.000 -0.030 0.000 0.828 372 D CB -0.889 39.893 40.800 -0.029 0.000 0.963 372 D HN 0.413 nan 8.370 nan 0.000 0.450 373 Y N 0.315 120.632 120.300 0.029 0.000 2.181 373 Y HA -0.180 4.365 4.550 -0.008 0.000 0.288 373 Y C 2.400 178.340 175.900 0.065 0.000 1.146 373 Y CA 1.718 59.838 58.100 0.035 0.000 1.164 373 Y CB -1.354 37.127 38.460 0.034 0.000 0.982 373 Y HN 0.021 nan 8.280 nan 0.000 0.515 374 F N 0.567 120.478 119.950 -0.064 0.000 2.069 374 F HA -0.199 4.323 4.527 -0.009 0.000 0.298 374 F C 2.632 178.406 175.800 -0.043 0.000 1.113 374 F CA 2.143 60.112 58.000 -0.051 0.000 1.214 374 F CB -0.451 38.504 39.000 -0.076 0.000 0.978 374 F HN 0.136 nan 8.300 nan 0.000 0.474 375 R N -0.076 120.580 120.500 0.260 0.000 2.091 375 R HA -0.202 4.133 4.340 -0.008 0.000 0.238 375 R C 2.267 178.554 176.300 -0.022 0.000 1.136 375 R CA 1.996 58.169 56.100 0.120 0.000 0.959 375 R CB -0.528 29.818 30.300 0.077 0.000 0.856 375 R HN 0.514 nan 8.270 nan 0.000 0.437 376 Q N 0.009 119.793 119.800 -0.027 0.000 2.123 376 Q HA -0.108 4.227 4.340 -0.008 0.000 0.199 376 Q C 2.523 178.476 176.000 -0.078 0.000 0.966 376 Q CA 1.653 57.428 55.803 -0.047 0.000 0.845 376 Q CB -0.056 28.663 28.738 -0.031 0.000 0.907 376 Q HN 0.357 nan 8.270 nan 0.000 0.439 377 K N 0.787 121.120 120.400 -0.112 0.000 2.097 377 K HA -0.129 4.186 4.320 -0.008 0.000 0.206 377 K C 1.718 178.217 176.600 -0.169 0.000 1.049 377 K CA 1.278 57.482 56.287 -0.138 0.000 0.933 377 K CB -0.742 31.654 32.500 -0.174 0.000 0.717 377 K HN 0.033 nan 8.250 nan 0.000 0.442 378 L N 0.511 121.595 121.223 -0.232 0.000 2.552 378 L HA 0.150 4.485 4.340 -0.008 0.000 0.227 378 L C 1.531 178.332 176.870 -0.114 0.000 1.146 378 L CA 1.141 55.859 54.840 -0.203 0.000 0.858 378 L CB -0.897 41.000 42.059 -0.270 0.000 0.969 378 L HN 0.516 nan 8.230 nan 0.000 0.451 379 K N -0.456 119.890 120.400 -0.090 0.000 2.098 379 K HA 0.820 5.135 4.320 -0.008 0.000 0.258 379 K C 0.294 176.863 176.600 -0.052 0.000 0.973 379 K CA -0.122 56.130 56.287 -0.059 0.000 0.898 379 K CB 1.160 33.632 32.500 -0.047 0.000 1.057 379 K HN 0.189 nan 8.250 nan 0.000 0.447 380 G N 0.000 108.776 108.800 -0.041 0.000 5.446 380 G HA2 0.000 3.955 3.960 -0.008 0.000 0.244 380 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 380 G CA 0.000 nan 45.100 nan 0.000 0.502 380 G HN 0.000 nan 8.290 nan 0.000 0.925