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 1pa6_1_A DATA FIRST_RESID 36 DATA SEQUENCE YEYVELAKAS LTSAQPQHFY AVVIDATFPY KTNQERYICS LKIVDPTLYL DATA SEQUENCE KQQKGAGDAS DYATLVLYAK RFEDLPIIHR AGDIIRVHRA TLRLYNGQRQ DATA SEQUENCE FNANVFYSSS WALFSTDKRS VTQEINNQDA VSDTTPFSFS SKHATIEKNE DATA SEQUENCE ISILQNLRKW ANQYFSSYSV ISSDMYTALN KAQAQKGDFD VVAKILQVHE DATA SEQUENCE LDEYTNELKL KDASGQVFYT LSLKLKFPHV RTGEVVRIRS ATYDETSTQK DATA SEQUENCE KVLILSHYSN IITFIQSSKL AKELRAKIQD DHSVEVASLK KNVSLNAVVL DATA SEQUENCE TEVDKKHAAL PSTSLQDLFH HADSDKELQA QDTFRTQFYV TKIEPSDVKE DATA SEQUENCE WVKGYDRKTK KSSSLKGASG KGDNIFQVQF LVKDASTQLN NNTYRVLLYT DATA SEQUENCE QDGLGANFFN VKADNLHKNA DARKKLEDSA ELLTKFNSYV DAVVERRNGF DATA SEQUENCE YLIKDTKLIY 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 36 Y HA 0.000 nan 4.550 nan 0.000 0.201 36 Y C 0.000 175.700 175.900 -0.333 0.000 1.272 36 Y CA 0.000 57.841 58.100 -0.432 0.000 1.940 36 Y CB 0.000 37.983 38.460 -0.794 0.000 1.050 37 E N 1.947 122.075 120.200 -0.121 0.000 2.145 37 E HA 0.482 4.836 4.350 0.006 0.000 0.270 37 E C -1.784 174.772 176.600 -0.074 0.000 0.906 37 E CA -0.686 55.696 56.400 -0.030 0.000 0.761 37 E CB 0.712 30.427 29.700 0.026 0.000 1.116 37 E HN 0.379 nan 8.360 nan 0.000 0.408 38 Y N 1.862 122.295 120.300 0.222 0.000 2.320 38 Y HA 0.464 5.017 4.550 0.004 0.000 0.334 38 Y C 0.188 176.195 175.900 0.177 0.000 1.055 38 Y CA -0.717 57.532 58.100 0.248 0.000 1.143 38 Y CB 1.290 39.909 38.460 0.265 0.000 1.193 38 Y HN 0.250 nan 8.280 nan 0.000 0.477 39 V N 3.636 123.741 119.914 0.318 0.000 2.815 39 V HA 0.413 4.537 4.120 0.006 0.000 0.314 39 V C -0.556 175.657 176.094 0.200 0.000 1.064 39 V CA -0.858 61.569 62.300 0.212 0.000 0.952 39 V CB 1.883 33.809 31.823 0.173 0.000 1.020 39 V HN 0.845 nan 8.190 nan 0.000 0.439 40 E N 3.966 124.231 120.200 0.108 0.000 2.343 40 E HA 0.266 4.619 4.350 0.006 0.000 0.269 40 E C 0.898 177.512 176.600 0.024 0.000 1.047 40 E CA -0.355 56.068 56.400 0.038 0.000 0.874 40 E CB 1.429 31.125 29.700 -0.007 0.000 1.033 40 E HN 0.607 nan 8.360 nan 0.000 0.409 41 L N 1.559 122.745 121.223 -0.062 0.000 2.034 41 L HA -0.323 4.020 4.340 0.006 0.000 0.217 41 L C 2.187 179.110 176.870 0.088 0.000 1.077 41 L CA 1.821 56.637 54.840 -0.040 0.000 0.769 41 L CB -0.606 41.385 42.059 -0.113 0.000 0.890 41 L HN 0.655 nan 8.230 nan 0.000 0.435 42 A N -0.617 122.224 122.820 0.034 0.000 2.119 42 A HA -0.100 4.224 4.320 0.006 0.000 0.216 42 A C 2.079 179.685 177.584 0.037 0.000 1.152 42 A CA 1.006 53.062 52.037 0.031 0.000 0.708 42 A CB -0.165 18.839 19.000 0.006 0.000 0.805 42 A HN 0.389 nan 8.150 nan 0.000 0.460 43 K N -0.210 120.220 120.400 0.049 0.000 2.358 43 K HA 0.360 4.684 4.320 0.006 0.000 0.197 43 K C 0.567 177.209 176.600 0.070 0.000 1.025 43 K CA 0.259 56.574 56.287 0.048 0.000 1.104 43 K CB 0.352 32.876 32.500 0.040 0.000 0.855 43 K HN 0.376 nan 8.250 nan 0.000 0.531 44 A N 1.725 124.614 122.820 0.116 0.000 2.498 44 A HA 0.077 4.400 4.320 0.006 0.000 0.239 44 A C 0.281 177.904 177.584 0.065 0.000 1.068 44 A CA 0.019 52.145 52.037 0.147 0.000 0.766 44 A CB 0.436 19.631 19.000 0.325 0.000 1.003 44 A HN 0.156 nan 8.150 nan 0.000 0.497 45 S N 1.110 116.838 115.700 0.046 0.000 2.548 45 S HA 0.314 4.788 4.470 0.006 0.000 0.277 45 S C 0.786 175.372 174.600 -0.024 0.000 1.315 45 S CA -0.506 57.699 58.200 0.009 0.000 1.050 45 S CB -0.051 63.155 63.200 0.009 0.000 0.918 45 S HN 0.552 nan 8.310 nan 0.000 0.497 46 L N 3.910 125.112 121.223 -0.036 0.000 2.585 46 L HA 0.119 4.463 4.340 0.006 0.000 0.226 46 L C 2.191 179.039 176.870 -0.037 0.000 1.113 46 L CA 0.647 55.453 54.840 -0.056 0.000 0.876 46 L CB -0.183 41.842 42.059 -0.056 0.000 1.072 46 L HN 0.877 nan 8.230 nan 0.000 0.468 47 T N -5.325 109.215 114.554 -0.023 0.000 3.000 47 T HA -0.031 4.322 4.350 0.006 0.000 0.248 47 T C 2.041 176.735 174.700 -0.011 0.000 1.034 47 T CA 0.586 62.676 62.100 -0.016 0.000 1.060 47 T CB -0.005 68.856 68.868 -0.012 0.000 0.983 47 T HN 0.243 nan 8.240 nan 0.000 0.482 48 S N 2.826 118.520 115.700 -0.009 0.000 2.359 48 S HA 0.046 4.520 4.470 0.006 0.000 0.224 48 S C 2.201 176.798 174.600 -0.005 0.000 1.035 48 S CA 1.440 59.636 58.200 -0.006 0.000 1.018 48 S CB -1.212 61.986 63.200 -0.004 0.000 0.876 48 S HN 1.707 nan 8.310 nan 0.000 0.448 49 A N -1.167 121.649 122.820 -0.007 0.000 3.132 49 A HA -0.212 4.112 4.320 0.006 0.000 0.266 49 A C 0.410 177.998 177.584 0.007 0.000 1.216 49 A CA 1.390 53.426 52.037 -0.002 0.000 0.985 49 A CB -2.256 16.742 19.000 -0.003 0.000 1.102 49 A HN 0.629 nan 8.150 nan 0.000 0.833 50 Q N -0.517 119.284 119.800 0.002 0.000 2.260 50 Q HA 0.566 4.910 4.340 0.006 0.000 0.238 50 Q C -2.473 173.523 176.000 -0.005 0.000 0.948 50 Q CA -1.790 54.012 55.803 -0.001 0.000 0.895 50 Q CB 0.214 28.944 28.738 -0.013 0.000 1.218 50 Q HN 0.379 nan 8.270 nan 0.000 0.470 51 P HA 0.025 nan 4.420 nan 0.000 0.267 51 P C -1.070 176.099 177.300 -0.218 0.000 1.209 51 P CA 0.203 63.285 63.100 -0.030 0.000 0.763 51 P CB 0.603 32.321 31.700 0.030 0.000 0.816 52 Q N 1.892 121.564 119.800 -0.214 0.000 2.416 52 Q HA 0.488 4.832 4.340 0.006 0.000 0.279 52 Q C -0.502 175.240 176.000 -0.429 0.000 1.101 52 Q CA -0.866 54.713 55.803 -0.374 0.000 0.830 52 Q CB 2.076 30.836 28.738 0.038 0.000 1.402 52 Q HN 0.572 nan 8.270 nan 0.000 0.445 53 H N 0.520 119.665 119.070 0.125 0.000 2.690 53 H HA 0.665 5.225 4.556 0.006 0.000 0.368 53 H C -0.935 174.538 175.328 0.241 0.000 1.150 53 H CA -0.608 55.468 56.048 0.046 0.000 1.174 53 H CB 1.429 31.101 29.762 -0.151 0.000 1.684 53 H HN 0.634 nan 8.280 nan 0.000 0.538 54 F N -0.676 119.507 119.950 0.389 0.000 2.741 54 F HA 0.591 5.122 4.527 0.006 0.000 0.313 54 F C -2.271 173.682 175.800 0.255 0.000 1.153 54 F CA -1.267 56.933 58.000 0.334 0.000 0.931 54 F CB 1.160 40.164 39.000 0.006 0.000 1.335 54 F HN 0.268 nan 8.300 nan 0.000 0.460 55 Y N 0.974 121.473 120.300 0.331 0.000 2.446 55 Y HA 0.865 5.419 4.550 0.006 0.000 0.345 55 Y C 0.018 176.044 175.900 0.210 0.000 0.984 55 Y CA -0.406 57.769 58.100 0.125 0.000 1.058 55 Y CB 2.106 40.510 38.460 -0.093 0.000 1.220 55 Y HN 1.099 nan 8.280 nan 0.000 0.455 56 A N 1.383 124.394 122.820 0.318 0.000 2.581 56 A HA 0.808 5.131 4.320 0.006 0.000 0.290 56 A C -2.025 175.684 177.584 0.207 0.000 1.119 56 A CA -0.719 51.438 52.037 0.200 0.000 0.670 56 A CB 0.907 19.998 19.000 0.152 0.000 1.280 56 A HN 0.393 nan 8.150 nan 0.000 0.425 57 V N 0.428 120.474 119.914 0.220 0.000 2.547 57 V HA 0.512 4.635 4.120 0.006 0.000 0.299 57 V C -0.293 175.964 176.094 0.272 0.000 1.040 57 V CA -0.568 61.917 62.300 0.308 0.000 0.913 57 V CB 1.595 33.724 31.823 0.511 0.000 0.992 57 V HN 0.652 nan 8.190 nan 0.000 0.449 58 V N 5.970 126.025 119.914 0.235 0.000 2.383 58 V HA 0.310 4.433 4.120 0.006 0.000 0.275 58 V C 0.823 177.052 176.094 0.225 0.000 1.036 58 V CA 0.008 62.410 62.300 0.169 0.000 0.889 58 V CB 1.219 33.095 31.823 0.088 0.000 0.985 58 V HN 0.882 nan 8.190 nan 0.000 0.459 59 I N 0.463 121.154 120.570 0.202 0.000 4.070 59 I HA 0.569 4.743 4.170 0.006 0.000 0.328 59 I C 0.291 176.458 176.117 0.083 0.000 1.298 59 I CA 0.269 61.710 61.300 0.235 0.000 1.173 59 I CB 0.772 38.922 38.000 0.250 0.000 1.051 59 I HN 0.618 nan 8.210 nan 0.000 0.409 60 D N 0.825 121.233 120.400 0.014 0.000 2.706 60 D HA 0.751 5.395 4.640 0.006 0.000 0.225 60 D C -1.435 174.840 176.300 -0.043 0.000 1.241 60 D CA -0.118 53.863 54.000 -0.032 0.000 0.784 60 D CB 2.318 43.079 40.800 -0.064 0.000 1.521 60 D HN 0.386 nan 8.370 nan 0.000 0.461 61 A N 0.890 123.690 122.820 -0.033 0.000 2.608 61 A HA 0.737 5.060 4.320 0.006 0.000 0.292 61 A C -0.469 177.122 177.584 0.013 0.000 1.066 61 A CA -0.355 51.662 52.037 -0.033 0.000 0.676 61 A CB 1.125 20.081 19.000 -0.074 0.000 1.277 61 A HN 0.660 nan 8.150 nan 0.000 0.413 62 T N -1.280 113.297 114.554 0.038 0.000 2.902 62 T HA 0.665 5.019 4.350 0.006 0.000 0.280 62 T C 0.018 174.821 174.700 0.173 0.000 0.992 62 T CA -0.391 61.786 62.100 0.128 0.000 1.015 62 T CB 0.658 69.610 68.868 0.140 0.000 1.044 62 T HN 0.811 nan 8.240 nan 0.000 0.520 63 F N 2.022 122.064 119.950 0.153 0.000 2.403 63 F HA 0.443 4.974 4.527 0.006 0.000 0.320 63 F C -2.264 173.677 175.800 0.236 0.000 1.176 63 F CA -2.060 56.043 58.000 0.171 0.000 1.206 63 F CB 0.634 39.775 39.000 0.235 0.000 1.235 63 F HN 0.373 nan 8.300 nan 0.000 0.565 64 P HA 0.142 nan 4.420 nan 0.000 0.276 64 P C -1.870 175.781 177.300 0.585 0.000 1.235 64 P CA 0.410 63.573 63.100 0.105 0.000 0.772 64 P CB 0.280 31.809 31.700 -0.285 0.000 0.871 65 Y N 0.276 120.783 120.300 0.344 0.000 2.553 65 Y HA 0.611 5.165 4.550 0.006 0.000 0.347 65 Y C -0.490 175.579 175.900 0.282 0.000 1.019 65 Y CA -1.904 56.387 58.100 0.319 0.000 1.032 65 Y CB 1.412 39.879 38.460 0.012 0.000 1.284 65 Y HN 0.076 nan 8.280 nan 0.000 0.466 66 K N 1.221 121.742 120.400 0.201 0.000 2.258 66 K HA 0.259 4.582 4.320 0.006 0.000 0.284 66 K C 0.487 177.088 176.600 0.002 0.000 1.051 66 K CA 0.397 56.519 56.287 -0.275 0.000 0.923 66 K CB 1.070 33.305 32.500 -0.441 0.000 1.046 66 K HN 1.035 nan 8.250 nan 0.000 0.474 67 T N 0.216 114.696 114.554 -0.124 0.000 3.010 67 T HA 0.003 4.357 4.350 0.006 0.000 0.252 67 T C 0.696 175.400 174.700 0.006 0.000 1.047 67 T CA 0.479 62.603 62.100 0.041 0.000 1.140 67 T CB -0.135 68.751 68.868 0.031 0.000 0.885 67 T HN 0.728 nan 8.240 nan 0.000 0.464 68 N N 0.143 118.794 118.700 -0.082 0.000 3.621 68 N HA 0.212 4.956 4.740 0.006 0.000 0.345 68 N C 0.527 175.977 175.510 -0.100 0.000 1.646 68 N CA -0.770 52.243 53.050 -0.061 0.000 0.731 68 N CB 0.398 38.862 38.487 -0.038 0.000 2.435 68 N HN 0.010 nan 8.380 nan 0.000 0.613 69 Q N -0.749 119.013 119.800 -0.065 0.000 2.435 69 Q HA 0.036 4.380 4.340 0.006 0.000 0.207 69 Q C -0.159 175.814 176.000 -0.044 0.000 0.956 69 Q CA 1.217 56.990 55.803 -0.051 0.000 0.917 69 Q CB 0.020 28.742 28.738 -0.028 0.000 0.997 69 Q HN 0.780 nan 8.270 nan 0.000 0.497 70 E N -1.609 118.554 120.200 -0.062 0.000 2.789 70 E HA 0.255 4.609 4.350 0.006 0.000 0.217 70 E C -0.237 176.350 176.600 -0.022 0.000 0.970 70 E CA -0.262 56.121 56.400 -0.028 0.000 1.201 70 E CB 0.729 30.400 29.700 -0.048 0.000 1.069 70 E HN -0.163 nan 8.360 nan 0.000 0.499 71 R N 0.479 120.924 120.500 -0.091 0.000 2.673 71 R HA 0.512 4.855 4.340 0.006 0.000 0.281 71 R C -2.095 174.121 176.300 -0.141 0.000 0.991 71 R CA -0.647 55.443 56.100 -0.018 0.000 0.896 71 R CB 1.138 31.434 30.300 -0.006 0.000 1.201 71 R HN 0.050 nan 8.270 nan 0.000 0.457 72 Y N 2.761 123.087 120.300 0.043 0.000 2.462 72 Y HA 0.629 5.182 4.550 0.006 0.000 0.346 72 Y C -0.050 175.775 175.900 -0.126 0.000 0.976 72 Y CA -0.708 57.369 58.100 -0.038 0.000 1.044 72 Y CB 1.801 40.298 38.460 0.063 0.000 1.230 72 Y HN 0.335 nan 8.280 nan 0.000 0.455 73 I N 1.997 122.395 120.570 -0.288 0.000 2.689 73 I HA 0.530 4.704 4.170 0.006 0.000 0.299 73 I C -1.235 174.686 176.117 -0.326 0.000 1.059 73 I CA -0.839 60.222 61.300 -0.398 0.000 1.055 73 I CB 2.227 39.917 38.000 -0.516 0.000 1.243 73 I HN 0.597 nan 8.210 nan 0.000 0.425 74 C N 3.829 122.993 119.300 -0.227 0.000 2.505 74 C HA 0.607 5.071 4.460 0.006 0.000 0.342 74 C C -0.271 174.637 174.990 -0.137 0.000 1.121 74 C CA -0.314 58.628 59.018 -0.128 0.000 1.306 74 C CB 0.719 28.312 27.740 -0.244 0.000 1.897 74 C HN 0.795 nan 8.230 nan 0.000 0.446 75 S N 6.388 122.069 115.700 -0.031 0.000 2.437 75 S HA 0.872 5.345 4.470 0.006 0.000 0.305 75 S C -0.660 173.917 174.600 -0.039 0.000 1.109 75 S CA -0.522 57.653 58.200 -0.041 0.000 1.099 75 S CB 0.378 63.582 63.200 0.008 0.000 1.004 75 S HN 0.828 nan 8.310 nan 0.000 0.475 76 L N 1.897 123.094 121.223 -0.043 0.000 2.359 76 L HA 0.737 5.080 4.340 0.006 0.000 0.256 76 L C -0.965 175.888 176.870 -0.028 0.000 1.026 76 L CA -1.315 53.498 54.840 -0.045 0.000 0.828 76 L CB 1.795 43.816 42.059 -0.065 0.000 1.406 76 L HN 0.395 nan 8.230 nan 0.000 0.413 77 K N 2.311 122.670 120.400 -0.069 0.000 2.206 77 K HA 0.736 5.060 4.320 0.006 0.000 0.264 77 K C -0.986 175.613 176.600 -0.002 0.000 0.967 77 K CA -0.475 55.739 56.287 -0.122 0.000 0.844 77 K CB 2.388 34.614 32.500 -0.456 0.000 1.099 77 K HN 0.641 nan 8.250 nan 0.000 0.441 78 I N -0.326 120.290 120.570 0.076 0.000 2.785 78 I HA 0.701 4.875 4.170 0.006 0.000 0.302 78 I C -0.354 175.853 176.117 0.150 0.000 1.069 78 I CA -1.242 60.123 61.300 0.107 0.000 1.045 78 I CB 1.837 39.859 38.000 0.037 0.000 1.236 78 I HN 0.354 nan 8.210 nan 0.000 0.429 79 V N 0.649 120.664 119.914 0.168 0.000 3.160 79 V HA 0.888 5.012 4.120 0.006 0.000 0.310 79 V C -1.535 174.554 176.094 -0.007 0.000 1.181 79 V CA -0.296 62.095 62.300 0.152 0.000 1.047 79 V CB 2.030 34.022 31.823 0.281 0.000 1.068 79 V HN 1.122 nan 8.190 nan 0.000 0.441 80 D N -0.594 119.677 120.400 -0.215 0.000 2.692 80 D HA 0.465 5.109 4.640 0.006 0.000 0.290 80 D C -2.740 172.980 176.300 -0.967 0.000 1.281 80 D CA -1.258 52.319 54.000 -0.706 0.000 0.804 80 D CB 1.002 41.572 40.800 -0.383 0.000 1.331 80 D HN 0.282 nan 8.370 nan 0.000 0.432 81 P HA -0.148 nan 4.420 nan 0.000 0.218 81 P C 1.222 178.446 177.300 -0.128 0.000 1.150 81 P CA 3.063 65.628 63.100 -0.892 0.000 0.841 81 P CB -0.013 31.238 31.700 -0.749 0.000 0.784 82 T N -4.824 109.663 114.554 -0.112 0.000 3.107 82 T HA 0.205 4.559 4.350 0.006 0.000 0.249 82 T C 0.292 175.022 174.700 0.051 0.000 1.096 82 T CA -0.061 62.050 62.100 0.017 0.000 1.012 82 T CB -0.331 68.522 68.868 -0.025 0.000 0.977 82 T HN -0.081 nan 8.240 nan 0.000 0.527 83 L N 1.403 122.687 121.223 0.102 0.000 2.680 83 L HA 0.459 4.802 4.340 0.006 0.000 0.260 83 L C -0.844 176.125 176.870 0.164 0.000 0.975 83 L CA -0.901 53.970 54.840 0.052 0.000 0.920 83 L CB 1.102 43.174 42.059 0.021 0.000 1.234 83 L HN 0.325 nan 8.230 nan 0.000 0.429 84 Y N 3.932 124.218 120.300 -0.023 0.000 2.786 84 Y HA 0.652 5.204 4.550 0.003 0.000 0.307 84 Y C -1.239 174.665 175.900 0.007 0.000 0.927 84 Y CA -0.746 57.341 58.100 -0.022 0.000 1.089 84 Y CB 0.259 38.608 38.460 -0.184 0.000 1.441 84 Y HN 0.318 nan 8.280 nan 0.000 0.584 85 L N 2.115 122.982 121.223 -0.593 0.000 2.513 85 L HA 0.543 4.887 4.340 0.006 0.000 0.261 85 L C -1.216 175.458 176.870 -0.326 0.000 0.945 85 L CA -1.098 53.492 54.840 -0.417 0.000 0.848 85 L CB 2.272 43.989 42.059 -0.570 0.000 1.334 85 L HN 0.103 nan 8.230 nan 0.000 0.407 86 K N 2.774 123.066 120.400 -0.179 0.000 2.202 86 K HA 0.290 4.614 4.320 0.006 0.000 0.264 86 K C -0.462 176.070 176.600 -0.113 0.000 1.010 86 K CA -0.517 55.687 56.287 -0.138 0.000 0.940 86 K CB 0.467 32.908 32.500 -0.098 0.000 0.983 86 K HN 0.571 nan 8.250 nan 0.000 0.475 87 Q N 2.987 122.731 119.800 -0.094 0.000 2.851 87 Q HA -0.190 4.154 4.340 0.006 0.000 0.319 87 Q C -0.400 175.577 176.000 -0.040 0.000 1.225 87 Q CA 0.542 56.306 55.803 -0.064 0.000 1.110 87 Q CB -0.634 28.074 28.738 -0.050 0.000 1.128 87 Q HN 0.365 nan 8.270 nan 0.000 0.440 88 Q N 1.513 121.296 119.800 -0.029 0.000 2.286 88 Q HA 0.147 4.491 4.340 0.006 0.000 0.265 88 Q C 0.042 176.047 176.000 0.009 0.000 1.080 88 Q CA 0.078 55.883 55.803 0.002 0.000 0.906 88 Q CB 0.969 29.728 28.738 0.035 0.000 1.227 88 Q HN 0.410 nan 8.270 nan 0.000 0.409 89 K N 2.481 122.884 120.400 0.006 0.000 2.947 89 K HA 0.108 4.431 4.320 0.006 0.000 0.213 89 K C 0.642 177.243 176.600 0.002 0.000 2.404 89 K CA 0.908 57.198 56.287 0.006 0.000 1.481 89 K CB -0.388 32.112 32.500 0.000 0.000 2.676 89 K HN 0.569 nan 8.250 nan 0.000 0.516 90 G N -0.073 108.725 108.800 -0.004 0.000 3.528 90 G HA2 0.452 4.415 3.960 0.006 0.000 0.266 90 G HA3 0.452 4.415 3.960 0.006 0.000 0.266 90 G C 0.903 175.797 174.900 -0.010 0.000 1.004 90 G CA 0.450 45.546 45.100 -0.007 0.000 0.853 90 G HN 0.359 nan 8.290 nan 0.000 0.501 91 A N 0.091 122.905 122.820 -0.010 0.000 1.930 91 A HA 0.470 4.794 4.320 0.006 0.000 0.215 91 A C 2.011 179.592 177.584 -0.004 0.000 1.176 91 A CA 1.625 53.654 52.037 -0.014 0.000 0.632 91 A CB -0.383 18.604 19.000 -0.022 0.000 0.819 91 A HN 1.586 nan 8.150 nan 0.000 0.445 92 G N -0.781 108.023 108.800 0.007 0.000 2.165 92 G HA2 -0.190 3.773 3.960 0.006 0.000 0.226 92 G HA3 -0.190 3.773 3.960 0.006 0.000 0.226 92 G C 0.046 174.966 174.900 0.033 0.000 1.035 92 G CA 0.841 45.950 45.100 0.014 0.000 0.744 92 G HN 1.003 nan 8.290 nan 0.000 0.501 93 D N -1.625 118.803 120.400 0.047 0.000 2.708 93 D HA -0.130 4.514 4.640 0.006 0.000 0.236 93 D C 0.660 177.004 176.300 0.073 0.000 1.146 93 D CA 1.401 55.453 54.000 0.087 0.000 0.662 93 D CB -1.091 39.789 40.800 0.133 0.000 1.059 93 D HN 1.773 nan 8.370 nan 0.000 0.428 94 A N 0.405 123.247 122.820 0.037 0.000 2.363 94 A HA 0.518 4.841 4.320 0.006 0.000 0.270 94 A C 0.550 178.159 177.584 0.041 0.000 1.121 94 A CA -0.142 51.920 52.037 0.042 0.000 0.800 94 A CB 0.968 19.979 19.000 0.019 0.000 1.052 94 A HN 0.234 nan 8.150 nan 0.000 0.493 95 S N 1.584 117.345 115.700 0.103 0.000 2.531 95 S HA 0.236 4.709 4.470 0.006 0.000 0.279 95 S C -0.112 174.564 174.600 0.126 0.000 1.305 95 S CA -0.199 58.095 58.200 0.156 0.000 1.058 95 S CB 0.559 63.922 63.200 0.270 0.000 0.899 95 S HN 0.782 nan 8.310 nan 0.000 0.493 96 D N 1.037 121.461 120.400 0.040 0.000 2.268 96 D HA 0.635 5.279 4.640 0.006 0.000 0.249 96 D C -0.914 175.413 176.300 0.045 0.000 1.008 96 D CA -0.244 53.685 54.000 -0.120 0.000 0.939 96 D CB 0.784 41.486 40.800 -0.164 0.000 1.170 96 D HN 0.514 nan 8.370 nan 0.000 0.468 97 Y N -1.234 119.098 120.300 0.052 0.000 2.702 97 Y HA 0.655 5.209 4.550 0.007 0.000 0.336 97 Y C -1.287 174.658 175.900 0.074 0.000 1.203 97 Y CA -1.497 56.648 58.100 0.076 0.000 1.072 97 Y CB 0.159 38.683 38.460 0.106 0.000 1.327 97 Y HN 0.372 nan 8.280 nan 0.000 0.456 98 A N 0.823 123.857 122.820 0.357 0.000 2.247 98 A HA 0.910 5.234 4.320 0.006 0.000 0.313 98 A C -0.140 177.668 177.584 0.374 0.000 1.109 98 A CA -0.083 52.142 52.037 0.314 0.000 0.890 98 A CB 0.544 19.725 19.000 0.302 0.000 1.239 98 A HN 1.336 nan 8.150 nan 0.000 0.506 99 T N -1.948 112.799 114.554 0.321 0.000 2.907 99 T HA 0.614 4.967 4.350 0.006 0.000 0.292 99 T C -1.055 173.793 174.700 0.247 0.000 1.043 99 T CA -0.556 61.689 62.100 0.240 0.000 1.003 99 T CB 1.244 70.242 68.868 0.217 0.000 1.084 99 T HN 1.095 nan 8.240 nan 0.000 0.483 100 L N 2.224 123.544 121.223 0.162 0.000 2.385 100 L HA 0.793 5.137 4.340 0.006 0.000 0.273 100 L C -1.476 175.423 176.870 0.048 0.000 0.990 100 L CA -0.705 54.238 54.840 0.172 0.000 0.821 100 L CB 2.042 44.200 42.059 0.165 0.000 1.279 100 L HN 0.703 nan 8.230 nan 0.000 0.412 101 V N 6.338 126.262 119.914 0.018 0.000 2.407 101 V HA 0.464 4.588 4.120 0.006 0.000 0.291 101 V C -0.233 175.711 176.094 -0.249 0.000 1.018 101 V CA -0.520 61.674 62.300 -0.176 0.000 0.842 101 V CB 1.420 33.112 31.823 -0.218 0.000 0.996 101 V HN 0.606 nan 8.190 nan 0.000 0.426 102 L N 5.492 126.529 121.223 -0.310 0.000 2.295 102 L HA 0.599 4.943 4.340 0.006 0.000 0.285 102 L C -1.061 175.640 176.870 -0.282 0.000 1.035 102 L CA -0.513 54.208 54.840 -0.198 0.000 0.806 102 L CB 1.211 43.162 42.059 -0.180 0.000 1.214 102 L HN 0.528 nan 8.230 nan 0.000 0.426 103 Y N 1.833 122.181 120.300 0.081 0.000 2.393 103 Y HA 0.758 5.312 4.550 0.006 0.000 0.341 103 Y C 0.276 176.370 175.900 0.323 0.000 0.988 103 Y CA -0.612 57.602 58.100 0.190 0.000 1.078 103 Y CB 2.112 40.743 38.460 0.285 0.000 1.203 103 Y HN 0.640 nan 8.280 nan 0.000 0.453 104 A N 1.994 125.136 122.820 0.538 0.000 2.593 104 A HA 0.629 4.952 4.320 0.006 0.000 0.290 104 A C -0.270 177.566 177.584 0.420 0.000 1.126 104 A CA -0.966 51.376 52.037 0.507 0.000 0.695 104 A CB 1.702 20.864 19.000 0.270 0.000 1.290 104 A HN 0.817 nan 8.150 nan 0.000 0.414 105 K N -0.475 120.113 120.400 0.315 0.000 2.354 105 K HA 0.191 4.515 4.320 0.006 0.000 0.194 105 K C -0.002 176.744 176.600 0.243 0.000 1.038 105 K CA 0.537 56.956 56.287 0.220 0.000 1.052 105 K CB 0.410 32.973 32.500 0.104 0.000 0.861 105 K HN 0.541 nan 8.250 nan 0.000 0.535 106 R N -0.605 119.947 120.500 0.088 0.000 2.725 106 R HA 0.176 4.519 4.340 0.006 0.000 0.277 106 R C -0.007 176.014 176.300 -0.465 0.000 0.987 106 R CA -0.513 55.479 56.100 -0.181 0.000 0.901 106 R CB 0.916 31.186 30.300 -0.051 0.000 1.207 106 R HN -0.104 nan 8.270 nan 0.000 0.463 107 F N 3.347 122.680 119.950 -1.029 0.000 2.069 107 F HA -0.210 4.321 4.527 0.007 0.000 0.298 107 F C 2.136 177.761 175.800 -0.291 0.000 1.113 107 F CA 2.045 59.600 58.000 -0.741 0.000 1.214 107 F CB 0.183 38.873 39.000 -0.518 0.000 0.978 107 F HN 0.609 nan 8.300 nan 0.000 0.474 108 E N -0.451 119.671 120.200 -0.130 0.000 2.393 108 E HA -0.248 4.106 4.350 0.006 0.000 0.201 108 E C 0.912 177.427 176.600 -0.142 0.000 1.025 108 E CA 1.420 57.722 56.400 -0.163 0.000 0.856 108 E CB -0.941 28.729 29.700 -0.050 0.000 0.771 108 E HN 0.525 nan 8.360 nan 0.000 0.526 109 D N 0.501 120.842 120.400 -0.098 0.000 2.328 109 D HA 0.197 4.841 4.640 0.006 0.000 0.221 109 D C 0.295 176.739 176.300 0.240 0.000 1.072 109 D CA 0.169 54.195 54.000 0.043 0.000 0.850 109 D CB 0.372 41.209 40.800 0.061 0.000 0.922 109 D HN 0.188 nan 8.370 nan 0.000 0.516 110 L N 1.449 122.677 121.223 0.009 0.000 2.354 110 L HA 0.387 4.731 4.340 0.006 0.000 0.269 110 L C -2.336 174.217 176.870 -0.530 0.000 1.005 110 L CA -2.112 52.598 54.840 -0.217 0.000 0.819 110 L CB 2.544 44.416 42.059 -0.313 0.000 1.311 110 L HN -0.284 nan 8.230 nan 0.000 0.423 111 P HA 0.172 nan 4.420 nan 0.000 0.276 111 P C -0.836 176.017 177.300 -0.745 0.000 1.235 111 P CA 0.080 62.452 63.100 -1.213 0.000 0.772 111 P CB 0.999 31.729 31.700 -1.617 0.000 0.871 112 I N 4.767 124.987 120.570 -0.583 0.000 2.307 112 I HA 0.245 4.419 4.170 0.006 0.000 0.289 112 I C 0.523 176.361 176.117 -0.465 0.000 1.021 112 I CA -0.763 60.157 61.300 -0.634 0.000 1.224 112 I CB 0.865 38.489 38.000 -0.626 0.000 1.376 112 I HN 0.112 nan 8.210 nan 0.000 0.470 113 I N 6.690 127.025 120.570 -0.392 0.000 2.291 113 I HA 0.143 4.316 4.170 0.006 0.000 0.290 113 I C 0.967 176.975 176.117 -0.183 0.000 1.050 113 I CA -0.181 60.994 61.300 -0.208 0.000 1.245 113 I CB 0.550 38.467 38.000 -0.139 0.000 1.405 113 I HN 0.613 nan 8.210 nan 0.000 0.478 114 H N 5.169 124.190 119.070 -0.082 0.000 2.595 114 H HA 0.258 4.818 4.556 0.006 0.000 0.265 114 H C 0.622 175.918 175.328 -0.054 0.000 0.953 114 H CA 0.319 56.252 56.048 -0.192 0.000 1.197 114 H CB 0.998 30.409 29.762 -0.585 0.000 1.438 114 H HN 0.475 nan 8.280 nan 0.000 0.531 115 R N 0.434 120.966 120.500 0.053 0.000 2.621 115 R HA 0.554 4.898 4.340 0.006 0.000 0.284 115 R C -1.227 175.046 176.300 -0.046 0.000 0.998 115 R CA -0.627 55.469 56.100 -0.007 0.000 0.895 115 R CB 1.798 32.096 30.300 -0.002 0.000 1.195 115 R HN 0.064 nan 8.270 nan 0.000 0.450 116 A N 1.605 124.343 122.820 -0.136 0.000 2.331 116 A HA 0.575 4.898 4.320 0.006 0.000 0.283 116 A C 0.974 178.519 177.584 -0.066 0.000 1.142 116 A CA 0.584 52.596 52.037 -0.042 0.000 0.812 116 A CB 0.772 19.717 19.000 -0.091 0.000 1.074 116 A HN 1.071 nan 8.150 nan 0.000 0.497 117 G N 1.708 110.509 108.800 0.002 0.000 2.352 117 G HA2 -0.157 3.806 3.960 0.006 0.000 0.204 117 G HA3 -0.157 3.806 3.960 0.006 0.000 0.204 117 G C 0.038 174.902 174.900 -0.061 0.000 1.004 117 G CA 0.150 45.037 45.100 -0.355 0.000 0.648 117 G HN 0.725 nan 8.290 nan 0.000 0.491 118 D N 0.598 121.024 120.400 0.043 0.000 2.369 118 D HA 0.481 5.125 4.640 0.006 0.000 0.241 118 D C 0.834 177.253 176.300 0.199 0.000 1.271 118 D CA 0.336 54.431 54.000 0.159 0.000 0.942 118 D CB 0.983 41.944 40.800 0.267 0.000 1.129 118 D HN 0.345 nan 8.370 nan 0.000 0.476 119 I N 0.605 121.324 120.570 0.249 0.000 2.607 119 I HA 0.424 4.598 4.170 0.006 0.000 0.305 119 I C -0.000 176.248 176.117 0.219 0.000 0.995 119 I CA -0.829 60.621 61.300 0.249 0.000 1.148 119 I CB 1.973 40.139 38.000 0.276 0.000 1.323 119 I HN 0.133 nan 8.210 nan 0.000 0.461 120 I N 4.805 125.469 120.570 0.156 0.000 2.582 120 I HA 0.445 4.619 4.170 0.006 0.000 0.292 120 I C -0.889 175.186 176.117 -0.070 0.000 1.066 120 I CA -0.581 60.757 61.300 0.063 0.000 1.053 120 I CB 1.698 39.715 38.000 0.029 0.000 1.241 120 I HN 0.599 nan 8.210 nan 0.000 0.421 121 R N 6.756 127.132 120.500 -0.207 0.000 2.445 121 R HA 0.760 5.103 4.340 0.006 0.000 0.308 121 R C -2.026 174.018 176.300 -0.425 0.000 0.961 121 R CA -0.500 55.262 56.100 -0.564 0.000 0.862 121 R CB 1.906 31.695 30.300 -0.850 0.000 1.144 121 R HN 0.522 nan 8.270 nan 0.000 0.447 122 V N 3.792 123.368 119.914 -0.563 0.000 2.680 122 V HA 0.427 4.550 4.120 0.006 0.000 0.309 122 V C -0.696 175.267 176.094 -0.218 0.000 1.052 122 V CA -0.701 61.321 62.300 -0.463 0.000 0.908 122 V CB 2.034 33.394 31.823 -0.771 0.000 1.001 122 V HN 0.857 nan 8.190 nan 0.000 0.431 123 H N 3.193 122.193 119.070 -0.118 0.000 2.572 123 H HA 0.560 5.120 4.556 0.006 0.000 0.359 123 H C -0.336 175.113 175.328 0.203 0.000 1.134 123 H CA -1.086 55.012 56.048 0.084 0.000 1.187 123 H CB 1.348 31.053 29.762 -0.095 0.000 1.597 123 H HN 0.577 nan 8.280 nan 0.000 0.524 124 R N 0.632 121.456 120.500 0.541 0.000 3.146 124 R HA -0.157 4.187 4.340 0.006 0.000 0.250 124 R C -1.105 175.299 176.300 0.173 0.000 0.912 124 R CA 0.324 56.580 56.100 0.259 0.000 0.633 124 R CB -1.387 29.041 30.300 0.214 0.000 1.180 124 R HN 0.544 nan 8.270 nan 0.000 0.464 125 A N 0.704 123.630 122.820 0.176 0.000 2.340 125 A HA 0.707 5.031 4.320 0.006 0.000 0.331 125 A C 0.481 178.210 177.584 0.241 0.000 1.140 125 A CA -0.186 52.004 52.037 0.255 0.000 0.801 125 A CB 1.323 20.572 19.000 0.416 0.000 1.234 125 A HN 0.335 nan 8.150 nan 0.000 0.469 126 T N -0.196 114.479 114.554 0.203 0.000 2.824 126 T HA 0.600 4.954 4.350 0.006 0.000 0.280 126 T C -0.614 174.126 174.700 0.067 0.000 0.995 126 T CA -0.557 61.612 62.100 0.115 0.000 1.009 126 T CB 1.031 69.940 68.868 0.069 0.000 0.955 126 T HN 0.805 nan 8.240 nan 0.000 0.452 127 L N 3.146 124.337 121.223 -0.054 0.000 2.329 127 L HA 0.831 5.175 4.340 0.006 0.000 0.279 127 L C -0.133 176.619 176.870 -0.196 0.000 1.014 127 L CA -0.529 54.130 54.840 -0.301 0.000 0.814 127 L CB 1.350 43.076 42.059 -0.555 0.000 1.257 127 L HN 1.055 nan 8.230 nan 0.000 0.424 128 R N 3.346 123.728 120.500 -0.198 0.000 2.734 128 R HA 0.614 4.958 4.340 0.006 0.000 0.271 128 R C -1.929 174.331 176.300 -0.067 0.000 1.021 128 R CA -1.049 54.995 56.100 -0.093 0.000 0.893 128 R CB 0.910 31.194 30.300 -0.026 0.000 1.244 128 R HN 0.470 nan 8.270 nan 0.000 0.464 129 L N 2.126 123.338 121.223 -0.018 0.000 2.290 129 L HA 0.365 4.709 4.340 0.006 0.000 0.284 129 L C -1.178 175.757 176.870 0.108 0.000 1.078 129 L CA -0.145 54.703 54.840 0.013 0.000 0.815 129 L CB 0.713 42.766 42.059 -0.011 0.000 1.162 129 L HN 0.597 nan 8.230 nan 0.000 0.435 130 Y N 5.092 125.377 120.300 -0.024 0.000 2.363 130 Y HA 0.329 4.882 4.550 0.005 0.000 0.325 130 Y C 0.214 176.116 175.900 0.003 0.000 0.984 130 Y CA -1.213 56.888 58.100 0.000 0.000 1.248 130 Y CB 0.471 38.944 38.460 0.021 0.000 1.116 130 Y HN 0.726 nan 8.280 nan 0.000 0.470 131 N N 4.448 122.955 118.700 -0.322 0.000 2.714 131 N HA -0.217 4.527 4.740 0.006 0.000 0.252 131 N C 1.050 176.478 175.510 -0.138 0.000 1.014 131 N CA 1.739 54.619 53.050 -0.283 0.000 0.735 131 N CB -1.128 37.093 38.487 -0.443 0.000 0.924 131 N HN 1.340 nan 8.380 nan 0.000 0.540 132 G N -1.255 107.494 108.800 -0.085 0.000 2.284 132 G HA2 -0.355 3.608 3.960 0.006 0.000 0.247 132 G HA3 -0.355 3.608 3.960 0.006 0.000 0.247 132 G C -0.053 174.819 174.900 -0.046 0.000 1.012 132 G CA 0.947 46.010 45.100 -0.062 0.000 0.618 132 G HN 0.855 nan 8.290 nan 0.000 0.521 133 Q N -0.016 119.773 119.800 -0.018 0.000 2.348 133 Q HA 0.800 5.144 4.340 0.006 0.000 0.271 133 Q C -0.078 175.937 176.000 0.025 0.000 1.067 133 Q CA -1.085 54.715 55.803 -0.004 0.000 0.839 133 Q CB 1.108 29.847 28.738 0.002 0.000 1.354 133 Q HN 0.342 nan 8.270 nan 0.000 0.447 134 R N 1.598 122.095 120.500 -0.005 0.000 2.404 134 R HA 0.059 4.402 4.340 0.006 0.000 0.315 134 R C -0.516 175.753 176.300 -0.052 0.000 1.032 134 R CA 0.070 56.121 56.100 -0.081 0.000 0.992 134 R CB 0.382 30.627 30.300 -0.093 0.000 0.959 134 R HN 0.585 nan 8.270 nan 0.000 0.428 135 Q N 4.098 123.822 119.800 -0.126 0.000 2.341 135 Q HA 0.249 4.592 4.340 0.006 0.000 0.268 135 Q C -1.340 174.571 176.000 -0.148 0.000 1.013 135 Q CA -0.615 55.173 55.803 -0.025 0.000 0.798 135 Q CB 0.830 29.597 28.738 0.048 0.000 1.253 135 Q HN 0.399 nan 8.270 nan 0.000 0.457 136 F N 2.550 122.540 119.950 0.068 0.000 2.404 136 F HA 0.424 4.953 4.527 0.003 0.000 0.345 136 F C 0.466 176.345 175.800 0.132 0.000 1.110 136 F CA -0.476 57.596 58.000 0.120 0.000 1.130 136 F CB 1.064 40.177 39.000 0.189 0.000 1.129 136 F HN 0.393 nan 8.300 nan 0.000 0.500 137 N N 2.012 120.881 118.700 0.282 0.000 2.284 137 N HA 0.728 5.472 4.740 0.006 0.000 0.300 137 N C -1.384 174.276 175.510 0.250 0.000 1.047 137 N CA -0.653 52.549 53.050 0.253 0.000 0.821 137 N CB 2.296 40.919 38.487 0.227 0.000 1.337 137 N HN 0.628 nan 8.380 nan 0.000 0.482 138 A N 1.900 124.864 122.820 0.241 0.000 2.402 138 A HA 0.415 4.738 4.320 0.006 0.000 0.291 138 A C -1.058 176.613 177.584 0.145 0.000 1.051 138 A CA -0.870 51.273 52.037 0.176 0.000 0.716 138 A CB 0.658 19.754 19.000 0.161 0.000 1.223 138 A HN 0.523 nan 8.150 nan 0.000 0.425 139 N N 2.644 121.337 118.700 -0.011 0.000 2.439 139 N HA 0.195 4.938 4.740 0.006 0.000 0.243 139 N C 1.253 176.569 175.510 -0.323 0.000 1.088 139 N CA -0.202 52.634 53.050 -0.357 0.000 0.940 139 N CB 1.559 39.488 38.487 -0.929 0.000 1.180 139 N HN 0.371 nan 8.380 nan 0.000 0.505 140 V N 1.777 121.641 119.914 -0.084 0.000 2.626 140 V HA -0.217 3.906 4.120 0.006 0.000 0.252 140 V C 1.645 177.762 176.094 0.039 0.000 1.067 140 V CA 1.336 63.657 62.300 0.036 0.000 1.081 140 V CB -0.912 31.021 31.823 0.183 0.000 0.686 140 V HN 0.641 nan 8.190 nan 0.000 0.468 141 F N -1.353 118.700 119.950 0.172 0.000 2.699 141 F HA 0.056 4.587 4.527 0.007 0.000 0.298 141 F C 1.795 177.717 175.800 0.203 0.000 1.154 141 F CA 0.659 58.751 58.000 0.154 0.000 1.457 141 F CB -0.779 38.311 39.000 0.150 0.000 1.106 141 F HN 0.207 nan 8.300 nan 0.000 0.585 142 Y N 1.694 121.873 120.300 -0.202 0.000 2.837 142 Y HA 0.254 4.808 4.550 0.006 0.000 0.212 142 Y C 1.945 177.827 175.900 -0.030 0.000 0.997 142 Y CA 0.796 58.855 58.100 -0.068 0.000 1.530 142 Y CB -0.231 38.117 38.460 -0.187 0.000 1.272 142 Y HN -0.002 nan 8.280 nan 0.000 0.480 143 S N -0.852 114.599 115.700 -0.415 0.000 2.960 143 S HA 0.404 4.878 4.470 0.006 0.000 0.256 143 S C -0.227 174.301 174.600 -0.121 0.000 1.017 143 S CA -0.374 57.582 58.200 -0.407 0.000 1.144 143 S CB -0.236 62.578 63.200 -0.642 0.000 1.109 143 S HN 0.137 nan 8.310 nan 0.000 0.638 144 S N 2.429 118.100 115.700 -0.048 0.000 2.646 144 S HA 0.838 5.311 4.470 0.006 0.000 0.276 144 S C -0.115 174.495 174.600 0.016 0.000 1.222 144 S CA -0.347 57.872 58.200 0.031 0.000 1.014 144 S CB 1.443 64.679 63.200 0.060 0.000 0.991 144 S HN 0.782 nan 8.310 nan 0.000 0.533 145 S N 1.061 116.775 115.700 0.024 0.000 2.570 145 S HA 0.783 5.257 4.470 0.006 0.000 0.270 145 S C -1.475 173.079 174.600 -0.077 0.000 1.149 145 S CA -1.152 56.991 58.200 -0.096 0.000 0.837 145 S CB 1.336 64.420 63.200 -0.193 0.000 1.124 145 S HN 0.902 nan 8.310 nan 0.000 0.465 146 W N -0.190 120.986 121.300 -0.206 0.000 3.032 146 W HA 0.884 5.547 4.660 0.005 0.000 0.341 146 W C -1.267 175.090 176.519 -0.270 0.000 1.202 146 W CA -1.245 55.942 57.345 -0.264 0.000 1.132 146 W CB 1.269 30.601 29.460 -0.214 0.000 1.465 146 W HN 1.215 nan 8.180 nan 0.000 0.576 147 A N 1.938 124.781 122.820 0.038 0.000 2.517 147 A HA 0.720 5.043 4.320 0.006 0.000 0.297 147 A C -1.938 175.545 177.584 -0.168 0.000 1.050 147 A CA -0.861 51.062 52.037 -0.191 0.000 0.694 147 A CB 1.460 20.230 19.000 -0.385 0.000 1.277 147 A HN 0.639 nan 8.150 nan 0.000 0.400 148 L N 1.515 122.480 121.223 -0.428 0.000 2.329 148 L HA 0.730 5.074 4.340 0.006 0.000 0.279 148 L C -1.284 175.035 176.870 -0.917 0.000 1.014 148 L CA -0.428 54.064 54.840 -0.580 0.000 0.814 148 L CB 1.611 43.149 42.059 -0.868 0.000 1.257 148 L HN 0.693 nan 8.230 nan 0.000 0.424 149 F N 0.216 120.050 119.950 -0.194 0.000 2.551 149 F HA 0.348 4.880 4.527 0.007 0.000 0.316 149 F C 0.515 176.522 175.800 0.345 0.000 1.089 149 F CA -0.612 57.428 58.000 0.068 0.000 0.915 149 F CB 2.192 41.242 39.000 0.084 0.000 1.186 149 F HN 0.287 nan 8.300 nan 0.000 0.456 150 S N 0.797 116.888 115.700 0.651 0.000 2.548 150 S HA 0.192 4.666 4.470 0.006 0.000 0.277 150 S C 0.875 175.628 174.600 0.255 0.000 1.315 150 S CA -0.198 58.253 58.200 0.419 0.000 1.050 150 S CB 0.852 64.186 63.200 0.223 0.000 0.918 150 S HN 0.759 nan 8.310 nan 0.000 0.497 151 T N 3.697 118.348 114.554 0.162 0.000 2.976 151 T HA 0.079 4.433 4.350 0.006 0.000 0.257 151 T C 0.334 175.067 174.700 0.054 0.000 1.051 151 T CA 0.472 62.632 62.100 0.100 0.000 1.141 151 T CB -0.123 68.773 68.868 0.047 0.000 0.881 151 T HN 0.585 nan 8.240 nan 0.000 0.461 152 D N 0.853 121.269 120.400 0.026 0.000 2.411 152 D HA 0.218 4.862 4.640 0.006 0.000 0.251 152 D C 1.267 177.580 176.300 0.021 0.000 1.201 152 D CA -0.457 53.548 54.000 0.008 0.000 0.996 152 D CB 0.694 41.484 40.800 -0.017 0.000 1.101 152 D HN -0.176 nan 8.370 nan 0.000 0.504 153 K N 0.394 120.802 120.400 0.012 0.000 2.044 153 K HA -0.113 4.211 4.320 0.006 0.000 0.210 153 K C 0.728 177.336 176.600 0.013 0.000 1.049 153 K CA 1.439 57.736 56.287 0.017 0.000 0.927 153 K CB -0.084 32.421 32.500 0.009 0.000 0.713 153 K HN 0.359 nan 8.250 nan 0.000 0.443 154 R N 0.231 120.721 120.500 -0.016 0.000 2.832 154 R HA 0.259 4.602 4.340 0.006 0.000 0.271 154 R C 0.081 176.307 176.300 -0.123 0.000 0.996 154 R CA -0.462 55.608 56.100 -0.050 0.000 0.977 154 R CB 1.744 32.014 30.300 -0.051 0.000 1.168 154 R HN 0.085 nan 8.270 nan 0.000 0.482 155 S N -0.323 115.233 115.700 -0.240 0.000 2.669 155 S HA 0.121 4.595 4.470 0.006 0.000 0.270 155 S C 1.359 175.749 174.600 -0.350 0.000 1.225 155 S CA -0.905 56.980 58.200 -0.525 0.000 0.991 155 S CB 1.165 63.720 63.200 -1.074 0.000 0.987 155 S HN 0.311 nan 8.310 nan 0.000 0.552 156 V N 1.432 121.134 119.914 -0.353 0.000 2.255 156 V HA -0.200 3.924 4.120 0.006 0.000 0.247 156 V C 2.816 178.804 176.094 -0.176 0.000 1.051 156 V CA 2.605 64.785 62.300 -0.199 0.000 1.018 156 V CB -1.770 29.947 31.823 -0.177 0.000 0.641 156 V HN 1.032 nan 8.190 nan 0.000 0.445 157 T N -0.685 113.752 114.554 -0.196 0.000 2.720 157 T HA -0.275 4.079 4.350 0.006 0.000 0.268 157 T C 1.956 176.600 174.700 -0.093 0.000 1.037 157 T CA 1.785 63.815 62.100 -0.117 0.000 1.144 157 T CB -0.277 68.553 68.868 -0.064 0.000 0.864 157 T HN 0.557 nan 8.240 nan 0.000 0.444 158 Q N 0.482 120.211 119.800 -0.119 0.000 2.124 158 Q HA -0.114 4.230 4.340 0.006 0.000 0.202 158 Q C 2.389 178.354 176.000 -0.059 0.000 0.977 158 Q CA 1.269 57.027 55.803 -0.075 0.000 0.850 158 Q CB -0.105 28.586 28.738 -0.079 0.000 0.901 158 Q HN 0.652 nan 8.270 nan 0.000 0.429 159 E N 0.416 120.573 120.200 -0.072 0.000 2.150 159 E HA -0.144 4.210 4.350 0.006 0.000 0.193 159 E C 1.906 178.485 176.600 -0.034 0.000 0.985 159 E CA 0.752 57.124 56.400 -0.046 0.000 0.814 159 E CB -0.056 29.616 29.700 -0.046 0.000 0.752 159 E HN 0.390 nan 8.360 nan 0.000 0.466 160 I N 1.703 122.249 120.570 -0.041 0.000 2.394 160 I HA -0.198 3.976 4.170 0.006 0.000 0.251 160 I C 1.539 177.645 176.117 -0.019 0.000 1.136 160 I CA 0.781 62.066 61.300 -0.027 0.000 1.425 160 I CB -0.119 37.861 38.000 -0.034 0.000 1.079 160 I HN 0.070 nan 8.210 nan 0.000 0.425 161 N N 0.897 119.583 118.700 -0.023 0.000 2.236 161 N HA -0.029 4.715 4.740 0.006 0.000 0.196 161 N C 0.011 175.514 175.510 -0.012 0.000 1.114 161 N CA 0.138 53.179 53.050 -0.015 0.000 0.859 161 N CB -0.068 38.411 38.487 -0.013 0.000 0.982 161 N HN 0.219 nan 8.380 nan 0.000 0.493 162 N N 1.631 120.322 118.700 -0.016 0.000 2.671 162 N HA -0.208 4.535 4.740 0.006 0.000 0.261 162 N C -1.178 174.326 175.510 -0.010 0.000 1.053 162 N CA 0.620 53.663 53.050 -0.012 0.000 0.732 162 N CB -0.940 37.542 38.487 -0.008 0.000 0.887 162 N HN 0.365 nan 8.380 nan 0.000 0.546 163 Q N 0.126 119.918 119.800 -0.013 0.000 2.351 163 Q HA 0.477 4.821 4.340 0.006 0.000 0.273 163 Q C -0.989 175.008 176.000 -0.005 0.000 1.077 163 Q CA -0.976 54.823 55.803 -0.007 0.000 0.843 163 Q CB 1.407 30.141 28.738 -0.006 0.000 1.367 163 Q HN 0.284 nan 8.270 nan 0.000 0.449 164 D N 0.578 120.980 120.400 0.004 0.000 2.198 164 D HA 0.405 5.049 4.640 0.006 0.000 0.247 164 D C -0.831 175.480 176.300 0.019 0.000 1.010 164 D CA -0.306 53.700 54.000 0.009 0.000 0.880 164 D CB 1.720 42.527 40.800 0.011 0.000 1.209 164 D HN 0.599 nan 8.370 nan 0.000 0.451 165 A N 1.741 124.578 122.820 0.028 0.000 2.409 165 A HA 0.191 4.514 4.320 0.006 0.000 0.262 165 A C 1.534 179.149 177.584 0.052 0.000 1.113 165 A CA -0.474 51.593 52.037 0.049 0.000 0.790 165 A CB 0.462 19.503 19.000 0.068 0.000 1.046 165 A HN 0.463 nan 8.150 nan 0.000 0.496 166 V N 2.212 122.161 119.914 0.058 0.000 2.313 166 V HA -0.182 3.942 4.120 0.006 0.000 0.253 166 V C 1.273 177.398 176.094 0.051 0.000 1.070 166 V CA 2.391 64.722 62.300 0.050 0.000 1.057 166 V CB -1.435 30.421 31.823 0.054 0.000 0.653 166 V HN 1.346 nan 8.190 nan 0.000 0.450 167 S N -2.658 113.082 115.700 0.067 0.000 2.611 167 S HA 0.215 4.689 4.470 0.006 0.000 0.270 167 S C -0.608 174.048 174.600 0.093 0.000 1.131 167 S CA -0.413 57.827 58.200 0.065 0.000 0.826 167 S CB 1.145 64.378 63.200 0.055 0.000 1.095 167 S HN 0.158 nan 8.310 nan 0.000 0.461 168 D N 1.356 121.805 120.400 0.081 0.000 2.352 168 D HA 0.096 4.739 4.640 0.006 0.000 0.232 168 D C 1.354 177.729 176.300 0.124 0.000 1.055 168 D CA 1.374 55.434 54.000 0.100 0.000 0.891 168 D CB -0.107 40.730 40.800 0.062 0.000 0.897 168 D HN 0.782 nan 8.370 nan 0.000 0.529 169 T N -3.780 110.854 114.554 0.134 0.000 3.091 169 T HA 0.108 4.461 4.350 0.006 0.000 0.277 169 T C 0.667 175.536 174.700 0.280 0.000 0.996 169 T CA -0.347 61.849 62.100 0.159 0.000 0.897 169 T CB 0.369 69.278 68.868 0.069 0.000 1.109 169 T HN -0.255 nan 8.240 nan 0.000 0.534 170 T N 4.889 119.582 114.554 0.233 0.000 2.799 170 T HA 0.517 4.871 4.350 0.006 0.000 0.286 170 T C -2.769 171.982 174.700 0.085 0.000 0.973 170 T CA -1.127 61.062 62.100 0.149 0.000 1.035 170 T CB 1.361 70.287 68.868 0.097 0.000 0.932 170 T HN 0.096 nan 8.240 nan 0.000 0.469 171 P HA 0.205 nan 4.420 nan 0.000 0.280 171 P C 0.339 177.532 177.300 -0.179 0.000 1.244 171 P CA -0.599 62.095 63.100 -0.677 0.000 0.784 171 P CB 0.270 31.443 31.700 -0.879 0.000 0.913 172 F N 0.248 120.117 119.950 -0.135 0.000 2.780 172 F HA 0.358 4.889 4.527 0.006 0.000 0.299 172 F C 0.517 176.289 175.800 -0.046 0.000 1.146 172 F CA -0.205 57.770 58.000 -0.042 0.000 1.428 172 F CB 0.007 38.995 39.000 -0.020 0.000 1.115 172 F HN 0.203 nan 8.300 nan 0.000 0.583 173 S N -0.036 115.464 115.700 -0.333 0.000 2.543 173 S HA 0.640 5.113 4.470 0.006 0.000 0.274 173 S C -1.441 172.988 174.600 -0.285 0.000 1.149 173 S CA -0.839 57.199 58.200 -0.270 0.000 0.866 173 S CB 0.814 63.961 63.200 -0.088 0.000 1.111 173 S HN 0.480 nan 8.310 nan 0.000 0.457 174 F N 0.320 119.897 119.950 -0.623 0.000 2.770 174 F HA 0.742 5.272 4.527 0.006 0.000 0.313 174 F C -0.520 174.468 175.800 -1.354 0.000 1.154 174 F CA -0.786 56.537 58.000 -1.129 0.000 0.923 174 F CB 0.614 39.181 39.000 -0.721 0.000 1.301 174 F HN 0.521 nan 8.300 nan 0.000 0.449 175 S N 1.137 115.965 115.700 -1.455 0.000 2.646 175 S HA 0.817 5.290 4.470 0.006 0.000 0.276 175 S C -0.125 174.242 174.600 -0.388 0.000 1.222 175 S CA 0.097 57.708 58.200 -0.981 0.000 1.014 175 S CB 1.076 63.617 63.200 -1.097 0.000 0.991 175 S HN 2.623 nan 8.310 nan 0.000 0.533 176 S N 0.968 116.507 115.700 -0.268 0.000 3.922 176 S HA -0.165 4.309 4.470 0.006 0.000 0.641 176 S C 0.178 174.708 174.600 -0.116 0.000 1.746 176 S CA 0.364 58.476 58.200 -0.146 0.000 1.907 176 S CB -1.478 61.657 63.200 -0.109 0.000 0.326 176 S HN 0.953 nan 8.310 nan 0.000 1.786 177 K N 0.516 120.826 120.400 -0.151 0.000 2.365 177 K HA 0.144 4.468 4.320 0.006 0.000 0.197 177 K C 0.477 176.797 176.600 -0.466 0.000 1.042 177 K CA 0.846 56.947 56.287 -0.310 0.000 0.987 177 K CB -0.079 32.169 32.500 -0.421 0.000 0.779 177 K HN 0.571 nan 8.250 nan 0.000 0.484 178 H N -1.064 118.044 119.070 0.064 0.000 2.895 178 H HA 0.540 5.099 4.556 0.006 0.000 0.373 178 H C -1.220 173.867 175.328 -0.401 0.000 1.174 178 H CA -1.051 54.929 56.048 -0.113 0.000 1.144 178 H CB 2.166 31.864 29.762 -0.107 0.000 1.793 178 H HN -0.027 nan 8.280 nan 0.000 0.551 179 A N 1.713 124.184 122.820 -0.582 0.000 2.381 179 A HA 0.570 4.894 4.320 0.006 0.000 0.299 179 A C -0.673 176.666 177.584 -0.408 0.000 1.049 179 A CA -0.622 50.977 52.037 -0.730 0.000 0.715 179 A CB 1.235 19.346 19.000 -1.482 0.000 1.222 179 A HN 0.556 nan 8.150 nan 0.000 0.428 180 T N 2.332 116.734 114.554 -0.253 0.000 2.824 180 T HA 0.580 4.934 4.350 0.006 0.000 0.282 180 T C -0.765 173.892 174.700 -0.072 0.000 0.993 180 T CA -0.071 61.948 62.100 -0.136 0.000 0.967 180 T CB 0.789 69.608 68.868 -0.081 0.000 0.960 180 T HN 0.378 nan 8.240 nan 0.000 0.441 181 I N 3.583 124.138 120.570 -0.025 0.000 2.382 181 I HA 0.280 4.453 4.170 0.006 0.000 0.285 181 I C 0.421 176.550 176.117 0.019 0.000 1.007 181 I CA -0.678 60.639 61.300 0.028 0.000 1.142 181 I CB 1.233 39.273 38.000 0.067 0.000 1.289 181 I HN 0.444 nan 8.210 nan 0.000 0.453 182 E N 5.200 125.424 120.200 0.040 0.000 2.392 182 E HA 0.167 4.521 4.350 0.006 0.000 0.259 182 E C 0.942 177.549 176.600 0.011 0.000 1.108 182 E CA -0.306 56.116 56.400 0.037 0.000 0.916 182 E CB 0.784 30.531 29.700 0.078 0.000 0.989 182 E HN 0.266 nan 8.360 nan 0.000 0.432 183 K N 1.619 122.023 120.400 0.006 0.000 2.103 183 K HA -0.153 4.171 4.320 0.006 0.000 0.207 183 K C 1.353 177.939 176.600 -0.022 0.000 1.048 183 K CA 1.177 57.458 56.287 -0.009 0.000 0.930 183 K CB -0.343 32.154 32.500 -0.005 0.000 0.716 183 K HN 0.530 nan 8.250 nan 0.000 0.444 184 N N 1.075 119.771 118.700 -0.006 0.000 2.309 184 N HA -0.177 4.567 4.740 0.006 0.000 0.182 184 N C 1.252 176.721 175.510 -0.067 0.000 1.018 184 N CA 1.028 54.068 53.050 -0.016 0.000 0.876 184 N CB -0.251 38.250 38.487 0.024 0.000 0.972 184 N HN 0.386 nan 8.380 nan 0.000 0.434 185 E N 0.846 120.995 120.200 -0.085 0.000 2.152 185 E HA 0.008 4.362 4.350 0.006 0.000 0.192 185 E C 2.097 178.523 176.600 -0.291 0.000 0.983 185 E CA 0.506 56.766 56.400 -0.233 0.000 0.818 185 E CB -0.130 29.462 29.700 -0.180 0.000 0.758 185 E HN 0.380 nan 8.360 nan 0.000 0.467 186 I N 1.831 122.295 120.570 -0.177 0.000 2.181 186 I HA -0.375 3.799 4.170 0.006 0.000 0.247 186 I C 2.731 178.736 176.117 -0.185 0.000 1.081 186 I CA 1.681 62.884 61.300 -0.163 0.000 1.340 186 I CB -0.679 37.268 38.000 -0.089 0.000 1.036 186 I HN 0.163 nan 8.210 nan 0.000 0.417 187 S N 1.199 116.801 115.700 -0.163 0.000 2.368 187 S HA -0.137 4.337 4.470 0.006 0.000 0.225 187 S C 1.981 176.453 174.600 -0.214 0.000 1.030 187 S CA 1.050 59.161 58.200 -0.147 0.000 0.999 187 S CB -0.890 62.247 63.200 -0.105 0.000 0.844 187 S HN 0.448 nan 8.310 nan 0.000 0.459 188 I N 1.060 121.435 120.570 -0.325 0.000 2.179 188 I HA -0.136 4.037 4.170 0.006 0.000 0.242 188 I C 2.569 178.375 176.117 -0.518 0.000 1.088 188 I CA 1.189 62.213 61.300 -0.460 0.000 1.357 188 I CB -0.464 37.096 38.000 -0.733 0.000 1.051 188 I HN 0.285 nan 8.210 nan 0.000 0.409 189 L N 0.592 121.458 121.223 -0.595 0.000 2.056 189 L HA -0.213 4.130 4.340 0.006 0.000 0.207 189 L C 2.522 179.263 176.870 -0.215 0.000 1.078 189 L CA 1.826 56.393 54.840 -0.454 0.000 0.749 189 L CB -0.642 41.122 42.059 -0.491 0.000 0.901 189 L HN 0.221 nan 8.230 nan 0.000 0.433 190 Q N -0.771 118.927 119.800 -0.170 0.000 2.079 190 Q HA -0.168 4.176 4.340 0.006 0.000 0.200 190 Q C 1.952 177.927 176.000 -0.042 0.000 0.974 190 Q CA 1.523 57.279 55.803 -0.079 0.000 0.840 190 Q CB -0.239 28.460 28.738 -0.066 0.000 0.898 190 Q HN 0.569 nan 8.270 nan 0.000 0.430 191 N N 0.774 119.434 118.700 -0.067 0.000 2.142 191 N HA -0.133 4.611 4.740 0.006 0.000 0.186 191 N C 1.754 177.287 175.510 0.039 0.000 1.023 191 N CA 0.760 53.798 53.050 -0.019 0.000 0.852 191 N CB -0.249 38.204 38.487 -0.055 0.000 0.998 191 N HN 0.118 nan 8.380 nan 0.000 0.424 192 L N 1.905 123.119 121.223 -0.015 0.000 2.079 192 L HA -0.081 4.263 4.340 0.006 0.000 0.210 192 L C 2.228 179.221 176.870 0.206 0.000 1.081 192 L CA 1.482 56.366 54.840 0.074 0.000 0.752 192 L CB -0.367 41.688 42.059 -0.006 0.000 0.896 192 L HN 0.035 nan 8.230 nan 0.000 0.433 193 R N -0.689 119.882 120.500 0.118 0.000 2.081 193 R HA -0.189 4.155 4.340 0.006 0.000 0.235 193 R C 2.359 178.743 176.300 0.140 0.000 1.131 193 R CA 1.625 57.801 56.100 0.128 0.000 0.960 193 R CB -0.318 30.026 30.300 0.073 0.000 0.856 193 R HN 0.327 nan 8.270 nan 0.000 0.436 194 K N -0.199 120.275 120.400 0.124 0.000 2.097 194 K HA -0.221 4.102 4.320 0.006 0.000 0.206 194 K C 1.860 178.553 176.600 0.156 0.000 1.049 194 K CA 1.598 57.953 56.287 0.112 0.000 0.933 194 K CB -0.175 32.379 32.500 0.090 0.000 0.717 194 K HN 0.229 nan 8.250 nan 0.000 0.442 195 W N 0.962 122.281 121.300 0.031 0.000 2.381 195 W HA -0.100 4.564 4.660 0.007 0.000 0.301 195 W C 1.958 178.551 176.519 0.123 0.000 1.205 195 W CA 1.998 59.366 57.345 0.037 0.000 1.285 195 W CB -0.367 29.081 29.460 -0.020 0.000 1.133 195 W HN 0.149 nan 8.180 nan 0.000 0.521 196 A N 0.903 123.926 122.820 0.338 0.000 1.908 196 A HA -0.282 4.042 4.320 0.006 0.000 0.218 196 A C 1.909 179.592 177.584 0.164 0.000 1.181 196 A CA 2.090 54.295 52.037 0.279 0.000 0.627 196 A CB -1.087 18.116 19.000 0.338 0.000 0.818 196 A HN 0.476 nan 8.150 nan 0.000 0.445 197 N N -0.234 118.517 118.700 0.085 0.000 2.142 197 N HA -0.156 4.588 4.740 0.006 0.000 0.186 197 N C 1.950 177.479 175.510 0.032 0.000 1.023 197 N CA 1.557 54.642 53.050 0.058 0.000 0.852 197 N CB -0.446 38.061 38.487 0.033 0.000 0.998 197 N HN 0.675 nan 8.380 nan 0.000 0.424 198 Q N -0.181 119.594 119.800 -0.042 0.000 2.061 198 Q HA -0.200 4.144 4.340 0.006 0.000 0.204 198 Q C 1.844 177.789 176.000 -0.091 0.000 0.984 198 Q CA 1.350 57.102 55.803 -0.085 0.000 0.846 198 Q CB -0.335 28.325 28.738 -0.129 0.000 0.902 198 Q HN 0.409 nan 8.270 nan 0.000 0.421 199 Y N 0.668 120.713 120.300 -0.427 0.000 2.049 199 Y HA -0.256 4.299 4.550 0.009 0.000 0.277 199 Y C 1.834 177.693 175.900 -0.067 0.000 1.143 199 Y CA 1.432 59.284 58.100 -0.412 0.000 1.115 199 Y CB -0.667 37.203 38.460 -0.983 0.000 0.975 199 Y HN 0.003 nan 8.280 nan 0.000 0.487 200 F N 0.297 120.114 119.950 -0.222 0.000 2.333 200 F HA -0.160 4.370 4.527 0.006 0.000 0.300 200 F C 2.732 178.443 175.800 -0.148 0.000 1.083 200 F CA 1.521 59.393 58.000 -0.213 0.000 1.395 200 F CB -0.729 38.231 39.000 -0.066 0.000 1.056 200 F HN 0.220 nan 8.300 nan 0.000 0.529 201 S N -2.608 113.115 115.700 0.038 0.000 2.478 201 S HA -0.003 4.470 4.470 0.006 0.000 0.222 201 S C 1.854 176.392 174.600 -0.103 0.000 1.008 201 S CA 0.752 58.938 58.200 -0.024 0.000 0.928 201 S CB -0.228 62.963 63.200 -0.016 0.000 0.781 201 S HN 0.152 nan 8.310 nan 0.000 0.518 202 S N -0.042 115.569 115.700 -0.147 0.000 2.456 202 S HA 0.376 4.850 4.470 0.006 0.000 0.224 202 S C -0.338 173.942 174.600 -0.533 0.000 1.035 202 S CA -0.007 57.998 58.200 -0.326 0.000 0.940 202 S CB -0.082 62.902 63.200 -0.360 0.000 0.799 202 S HN 0.624 nan 8.310 nan 0.000 0.508 203 Y N -0.188 119.989 120.300 -0.206 0.000 2.633 203 Y HA 0.418 4.971 4.550 0.006 0.000 0.339 203 Y C 1.366 177.075 175.900 -0.318 0.000 1.045 203 Y CA -0.960 57.004 58.100 -0.226 0.000 1.098 203 Y CB 1.052 39.377 38.460 -0.226 0.000 1.296 203 Y HN -0.189 nan 8.280 nan 0.000 0.494 204 S N -0.461 115.211 115.700 -0.046 0.000 2.428 204 S HA -0.106 4.368 4.470 0.006 0.000 0.230 204 S C 1.477 175.946 174.600 -0.218 0.000 1.014 204 S CA 1.053 59.184 58.200 -0.115 0.000 0.957 204 S CB -0.174 63.018 63.200 -0.012 0.000 0.784 204 S HN 0.681 nan 8.310 nan 0.000 0.499 205 V N 0.172 119.901 119.914 -0.308 0.000 0.558 205 V HA -0.274 3.850 4.120 0.006 0.000 0.092 205 V C 0.326 176.398 176.094 -0.037 0.000 2.022 205 V CA 1.667 63.725 62.300 -0.402 0.000 3.478 205 V CB -1.074 30.161 31.823 -0.979 0.000 0.770 205 V HN 0.471 nan 8.190 nan 0.000 0.801 206 I N 3.157 123.759 120.570 0.054 0.000 2.243 206 I HA 0.262 4.436 4.170 0.006 0.000 0.297 206 I C 0.965 177.226 176.117 0.239 0.000 1.161 206 I CA 0.665 62.080 61.300 0.192 0.000 1.298 206 I CB -0.225 37.937 38.000 0.269 0.000 1.475 206 I HN 0.604 nan 8.210 nan 0.000 0.561 207 S N 3.459 119.285 115.700 0.210 0.000 2.600 207 S HA 0.088 4.562 4.470 0.006 0.000 0.265 207 S C 1.549 176.250 174.600 0.168 0.000 1.325 207 S CA -0.172 58.135 58.200 0.178 0.000 1.002 207 S CB 0.753 64.022 63.200 0.116 0.000 0.921 207 S HN 0.687 nan 8.310 nan 0.000 0.554 208 S N 0.758 116.458 115.700 0.001 0.000 2.402 208 S HA -0.226 4.247 4.470 0.006 0.000 0.233 208 S C 1.259 175.631 174.600 -0.381 0.000 1.030 208 S CA 1.373 59.365 58.200 -0.346 0.000 1.003 208 S CB -0.899 62.175 63.200 -0.211 0.000 0.813 208 S HN 0.890 nan 8.310 nan 0.000 0.477 209 D N 0.904 121.228 120.400 -0.127 0.000 2.363 209 D HA -0.028 4.615 4.640 0.006 0.000 0.226 209 D C 1.320 177.623 176.300 0.004 0.000 1.020 209 D CA 0.352 54.311 54.000 -0.068 0.000 0.892 209 D CB -0.392 40.407 40.800 -0.002 0.000 0.900 209 D HN 0.506 nan 8.370 nan 0.000 0.531 210 M N -0.372 119.265 119.600 0.061 0.000 2.419 210 M HA 0.178 4.662 4.480 0.006 0.000 0.252 210 M C -0.740 175.756 176.300 0.326 0.000 1.143 210 M CA -0.242 55.184 55.300 0.210 0.000 0.985 210 M CB 0.104 32.867 32.600 0.271 0.000 1.489 210 M HN 0.058 nan 8.290 nan 0.000 0.484 211 Y N -4.179 116.169 120.300 0.080 0.000 2.750 211 Y HA 0.620 5.173 4.550 0.006 0.000 0.335 211 Y C -1.150 174.782 175.900 0.053 0.000 1.252 211 Y CA -1.455 56.698 58.100 0.088 0.000 1.064 211 Y CB 0.661 39.173 38.460 0.087 0.000 1.321 211 Y HN -0.273 nan 8.280 nan 0.000 0.451 212 T N 1.752 116.427 114.554 0.202 0.000 2.841 212 T HA 0.743 5.097 4.350 0.006 0.000 0.283 212 T C -0.320 174.382 174.700 0.002 0.000 1.000 212 T CA -0.326 61.763 62.100 -0.018 0.000 0.977 212 T CB 1.401 70.158 68.868 -0.185 0.000 0.979 212 T HN 0.954 nan 8.240 nan 0.000 0.446 213 A N 3.247 126.033 122.820 -0.057 0.000 2.488 213 A HA 0.354 4.678 4.320 0.006 0.000 0.249 213 A C 1.589 179.108 177.584 -0.108 0.000 1.083 213 A CA -0.347 51.676 52.037 -0.022 0.000 0.768 213 A CB -0.281 18.704 19.000 -0.024 0.000 1.017 213 A HN 1.020 nan 8.150 nan 0.000 0.496 214 L N 1.933 123.107 121.223 -0.082 0.000 2.089 214 L HA -0.245 4.098 4.340 0.006 0.000 0.213 214 L C 2.280 179.157 176.870 0.011 0.000 1.079 214 L CA 1.789 56.533 54.840 -0.161 0.000 0.758 214 L CB -0.586 41.419 42.059 -0.089 0.000 0.891 214 L HN 0.993 nan 8.230 nan 0.000 0.433 215 N N -0.357 118.377 118.700 0.057 0.000 2.521 215 N HA -0.134 4.610 4.740 0.006 0.000 0.188 215 N C 0.972 176.483 175.510 0.003 0.000 1.146 215 N CA 0.717 53.820 53.050 0.090 0.000 0.893 215 N CB 0.047 38.574 38.487 0.065 0.000 0.975 215 N HN 0.261 nan 8.380 nan 0.000 0.451 216 K N -0.366 119.982 120.400 -0.086 0.000 2.469 216 K HA 0.348 4.671 4.320 0.006 0.000 0.204 216 K C 1.044 177.479 176.600 -0.274 0.000 1.047 216 K CA 0.124 56.323 56.287 -0.148 0.000 1.072 216 K CB 0.724 33.137 32.500 -0.145 0.000 0.863 216 K HN 0.176 nan 8.250 nan 0.000 0.530 217 A N 1.133 123.767 122.820 -0.310 0.000 1.972 217 A HA -0.192 4.132 4.320 0.006 0.000 0.219 217 A C 2.073 179.412 177.584 -0.408 0.000 1.169 217 A CA 1.385 53.096 52.037 -0.544 0.000 0.635 217 A CB -0.230 18.553 19.000 -0.361 0.000 0.810 217 A HN 0.382 nan 8.150 nan 0.000 0.446 218 Q N -0.815 118.675 119.800 -0.516 0.000 2.472 218 Q HA 0.145 4.488 4.340 0.006 0.000 0.208 218 Q C 1.646 177.422 176.000 -0.372 0.000 0.958 218 Q CA 0.771 56.054 55.803 -0.866 0.000 0.932 218 Q CB -0.186 27.952 28.738 -1.001 0.000 1.007 218 Q HN 0.600 nan 8.270 nan 0.000 0.508 219 A N -0.152 122.516 122.820 -0.254 0.000 2.147 219 A HA 0.066 4.390 4.320 0.006 0.000 0.211 219 A C 0.649 178.177 177.584 -0.094 0.000 1.160 219 A CA -0.098 51.851 52.037 -0.147 0.000 0.781 219 A CB 0.206 19.130 19.000 -0.127 0.000 0.842 219 A HN 0.271 nan 8.150 nan 0.000 0.475 220 Q N 0.243 119.982 119.800 -0.101 0.000 2.392 220 Q HA 0.126 4.470 4.340 0.006 0.000 0.262 220 Q C 0.482 176.535 176.000 0.089 0.000 1.003 220 Q CA 0.250 56.064 55.803 0.018 0.000 0.888 220 Q CB 1.012 29.824 28.738 0.123 0.000 1.260 220 Q HN 0.445 nan 8.270 nan 0.000 0.435 221 K N 0.615 121.072 120.400 0.095 0.000 2.021 221 K HA -0.025 4.298 4.320 0.006 0.000 0.205 221 K C 1.104 177.782 176.600 0.129 0.000 1.047 221 K CA 1.229 57.571 56.287 0.092 0.000 0.943 221 K CB 0.149 32.691 32.500 0.070 0.000 0.725 221 K HN 0.723 nan 8.250 nan 0.000 0.439 222 G N 0.554 109.446 108.800 0.153 0.000 3.356 222 G HA2 0.063 4.027 3.960 0.006 0.000 0.178 222 G HA3 0.063 4.027 3.960 0.006 0.000 0.178 222 G C -0.960 174.053 174.900 0.188 0.000 1.175 222 G CA -0.309 44.880 45.100 0.149 0.000 0.840 222 G HN 0.310 nan 8.290 nan 0.000 0.658 223 D N -0.412 120.049 120.400 0.102 0.000 2.383 223 D HA 0.519 5.162 4.640 0.006 0.000 0.248 223 D C -0.672 175.665 176.300 0.062 0.000 1.170 223 D CA -0.151 53.822 54.000 -0.045 0.000 0.977 223 D CB 1.564 42.340 40.800 -0.041 0.000 1.120 223 D HN 0.382 nan 8.370 nan 0.000 0.481 224 F N -2.692 117.301 119.950 0.071 0.000 2.719 224 F HA 0.393 4.923 4.527 0.006 0.000 0.309 224 F C -1.326 174.512 175.800 0.063 0.000 1.138 224 F CA -1.271 56.766 58.000 0.061 0.000 0.943 224 F CB 0.751 39.778 39.000 0.045 0.000 1.304 224 F HN 0.001 nan 8.300 nan 0.000 0.445 225 D N 1.198 121.790 120.400 0.320 0.000 2.348 225 D HA 0.664 5.308 4.640 0.006 0.000 0.249 225 D C -0.591 175.916 176.300 0.344 0.000 1.110 225 D CA -0.184 53.960 54.000 0.240 0.000 0.967 225 D CB 2.340 43.265 40.800 0.208 0.000 1.139 225 D HN 0.450 nan 8.370 nan 0.000 0.466 226 V N 0.380 120.411 119.914 0.195 0.000 3.078 226 V HA 0.448 4.572 4.120 0.006 0.000 0.311 226 V C -0.514 175.554 176.094 -0.043 0.000 1.138 226 V CA -0.808 61.576 62.300 0.140 0.000 1.007 226 V CB 2.650 34.529 31.823 0.094 0.000 1.045 226 V HN 0.275 nan 8.190 nan 0.000 0.432 227 V N 2.373 122.183 119.914 -0.174 0.000 2.462 227 V HA 0.885 5.009 4.120 0.006 0.000 0.288 227 V C -0.063 175.943 176.094 -0.147 0.000 1.020 227 V CA -0.006 62.121 62.300 -0.287 0.000 0.857 227 V CB 1.218 32.576 31.823 -0.777 0.000 1.013 227 V HN 1.137 nan 8.190 nan 0.000 0.431 228 A N 4.434 127.214 122.820 -0.067 0.000 2.569 228 A HA 0.876 5.200 4.320 0.006 0.000 0.290 228 A C -0.968 176.600 177.584 -0.027 0.000 1.136 228 A CA -0.881 51.132 52.037 -0.040 0.000 0.710 228 A CB 1.988 20.975 19.000 -0.022 0.000 1.303 228 A HN 0.629 nan 8.150 nan 0.000 0.413 229 K N 0.788 121.173 120.400 -0.025 0.000 2.156 229 K HA 0.602 4.926 4.320 0.006 0.000 0.271 229 K C -1.081 175.506 176.600 -0.022 0.000 0.995 229 K CA -0.428 55.846 56.287 -0.022 0.000 0.890 229 K CB 0.609 33.094 32.500 -0.026 0.000 1.073 229 K HN 0.575 nan 8.250 nan 0.000 0.454 230 I N 6.449 127.007 120.570 -0.020 0.000 2.347 230 I HA -0.031 4.143 4.170 0.006 0.000 0.294 230 I C 0.646 176.757 176.117 -0.010 0.000 1.090 230 I CA -0.311 60.977 61.300 -0.019 0.000 1.314 230 I CB 0.668 38.653 38.000 -0.025 0.000 1.423 230 I HN 0.663 nan 8.210 nan 0.000 0.503 231 L N 5.128 126.344 121.223 -0.011 0.000 2.270 231 L HA 0.137 4.481 4.340 0.006 0.000 0.210 231 L C 0.719 177.606 176.870 0.028 0.000 1.104 231 L CA 1.298 56.140 54.840 0.004 0.000 0.804 231 L CB -0.344 41.712 42.059 -0.005 0.000 0.937 231 L HN 0.623 nan 8.230 nan 0.000 0.450 232 Q N -1.107 118.711 119.800 0.031 0.000 2.426 232 Q HA 0.445 4.788 4.340 0.006 0.000 0.278 232 Q C -1.954 174.084 176.000 0.063 0.000 1.007 232 Q CA -0.385 55.451 55.803 0.055 0.000 0.850 232 Q CB 2.465 31.251 28.738 0.081 0.000 1.427 232 Q HN -0.208 nan 8.270 nan 0.000 0.391 233 V N 3.315 123.265 119.914 0.059 0.000 2.349 233 V HA 0.282 4.406 4.120 0.006 0.000 0.284 233 V C -0.938 175.197 176.094 0.068 0.000 1.014 233 V CA -0.619 61.715 62.300 0.055 0.000 0.826 233 V CB 1.020 32.857 31.823 0.023 0.000 1.009 233 V HN 0.722 nan 8.190 nan 0.000 0.431 234 H N 3.158 122.208 119.070 -0.033 0.000 2.488 234 H HA 0.427 4.986 4.556 0.006 0.000 0.322 234 H C -0.012 175.255 175.328 -0.102 0.000 1.078 234 H CA -0.445 55.535 56.048 -0.113 0.000 1.260 234 H CB 1.306 30.977 29.762 -0.152 0.000 1.425 234 H HN 0.704 nan 8.280 nan 0.000 0.471 235 E N 5.429 125.287 120.200 -0.570 0.000 2.003 235 E HA 0.035 4.389 4.350 0.006 0.000 0.279 235 E C 0.342 176.516 176.600 -0.709 0.000 1.132 235 E CA -0.319 55.814 56.400 -0.444 0.000 0.888 235 E CB 0.371 29.914 29.700 -0.263 0.000 1.056 235 E HN 0.701 nan 8.360 nan 0.000 0.399 236 L N 4.880 125.835 121.223 -0.447 0.000 2.044 236 L HA 0.006 4.350 4.340 0.006 0.000 0.205 236 L C 0.012 176.812 176.870 -0.117 0.000 1.075 236 L CA 2.046 56.729 54.840 -0.261 0.000 0.747 236 L CB -0.043 41.991 42.059 -0.041 0.000 0.903 236 L HN 0.756 nan 8.230 nan 0.000 0.435 237 D N -4.153 116.203 120.400 -0.074 0.000 2.825 237 D HA 0.052 4.696 4.640 0.006 0.000 0.327 237 D C 0.532 176.777 176.300 -0.092 0.000 1.277 237 D CA -0.149 53.835 54.000 -0.027 0.000 0.950 237 D CB -0.003 40.840 40.800 0.072 0.000 1.438 237 D HN 0.020 nan 8.370 nan 0.000 0.526 238 E N -1.363 118.713 120.200 -0.206 0.000 2.267 238 E HA -0.221 4.133 4.350 0.006 0.000 0.197 238 E C 0.156 176.433 176.600 -0.540 0.000 0.998 238 E CA 1.363 57.478 56.400 -0.475 0.000 0.830 238 E CB -0.061 29.184 29.700 -0.757 0.000 0.751 238 E HN 0.571 nan 8.360 nan 0.000 0.491 239 Y N -1.307 118.980 120.300 -0.022 0.000 2.499 239 Y HA 0.330 4.883 4.550 0.006 0.000 0.253 239 Y C -0.000 175.881 175.900 -0.031 0.000 1.105 239 Y CA -0.462 57.621 58.100 -0.027 0.000 1.240 239 Y CB 0.651 39.093 38.460 -0.029 0.000 1.289 239 Y HN -0.181 nan 8.280 nan 0.000 0.534 240 T N 1.956 116.588 114.554 0.130 0.000 2.812 240 T HA 0.367 4.721 4.350 0.006 0.000 0.282 240 T C -0.537 174.174 174.700 0.018 0.000 0.990 240 T CA -0.841 61.303 62.100 0.072 0.000 0.960 240 T CB 1.436 70.349 68.868 0.075 0.000 0.948 240 T HN -0.008 nan 8.240 nan 0.000 0.438 241 N N 2.296 121.015 118.700 0.031 0.000 2.492 241 N HA 0.278 5.022 4.740 0.006 0.000 0.289 241 N C -0.431 175.113 175.510 0.057 0.000 1.133 241 N CA -0.539 52.520 53.050 0.015 0.000 0.961 241 N CB 1.818 40.326 38.487 0.035 0.000 1.186 241 N HN 0.709 nan 8.380 nan 0.000 0.493 242 E N 2.288 122.533 120.200 0.076 0.000 2.141 242 E HA 0.206 4.559 4.350 0.006 0.000 0.259 242 E C -1.032 175.677 176.600 0.182 0.000 0.883 242 E CA -0.658 55.828 56.400 0.144 0.000 0.744 242 E CB 0.589 30.394 29.700 0.175 0.000 1.150 242 E HN 0.243 nan 8.360 nan 0.000 0.420 243 L N 4.155 125.473 121.223 0.158 0.000 2.349 243 L HA 0.257 4.600 4.340 0.006 0.000 0.275 243 L C 0.359 177.308 176.870 0.132 0.000 1.115 243 L CA 0.333 55.244 54.840 0.119 0.000 0.820 243 L CB 0.833 42.929 42.059 0.061 0.000 1.135 243 L HN 0.455 nan 8.230 nan 0.000 0.445 244 K N 4.586 125.015 120.400 0.048 0.000 2.299 244 K HA 0.490 4.814 4.320 0.006 0.000 0.268 244 K C -1.139 175.380 176.600 -0.135 0.000 1.075 244 K CA -0.372 55.815 56.287 -0.166 0.000 0.936 244 K CB 0.244 32.680 32.500 -0.106 0.000 1.228 244 K HN 0.517 nan 8.250 nan 0.000 0.454 245 L N 3.080 124.227 121.223 -0.127 0.000 2.360 245 L HA 0.530 4.873 4.340 0.006 0.000 0.271 245 L C -0.204 176.647 176.870 -0.033 0.000 1.057 245 L CA -0.794 54.018 54.840 -0.047 0.000 0.803 245 L CB 1.302 43.362 42.059 0.002 0.000 1.207 245 L HN 0.516 nan 8.230 nan 0.000 0.445 246 K N 1.286 121.679 120.400 -0.013 0.000 2.535 246 K HA 0.294 4.617 4.320 0.006 0.000 0.251 246 K C -1.698 174.905 176.600 0.005 0.000 0.942 246 K CA -0.629 55.662 56.287 0.006 0.000 0.798 246 K CB 1.875 34.368 32.500 -0.012 0.000 1.267 246 K HN 0.730 nan 8.250 nan 0.000 0.434 247 D N 2.401 122.814 120.400 0.022 0.000 2.616 247 D HA 0.286 4.930 4.640 0.006 0.000 0.260 247 D C 0.834 177.146 176.300 0.020 0.000 1.158 247 D CA -0.355 53.653 54.000 0.013 0.000 1.085 247 D CB 0.626 41.442 40.800 0.027 0.000 1.222 247 D HN 0.416 nan 8.370 nan 0.000 0.626 248 A N -0.147 122.690 122.820 0.029 0.000 1.978 248 A HA -0.139 4.184 4.320 0.006 0.000 0.220 248 A C 2.010 179.612 177.584 0.028 0.000 1.170 248 A CA 2.432 54.486 52.037 0.028 0.000 0.636 248 A CB -1.117 17.911 19.000 0.046 0.000 0.810 248 A HN 0.630 nan 8.150 nan 0.000 0.448 249 S N -1.781 113.942 115.700 0.039 0.000 2.555 249 S HA 0.303 4.777 4.470 0.006 0.000 0.230 249 S C 1.537 176.157 174.600 0.033 0.000 0.978 249 S CA 1.197 59.416 58.200 0.032 0.000 0.934 249 S CB -0.496 62.725 63.200 0.034 0.000 0.766 249 S HN 1.947 nan 8.310 nan 0.000 0.533 250 G N -0.052 108.768 108.800 0.033 0.000 2.176 250 G HA2 -0.236 3.728 3.960 0.006 0.000 0.253 250 G HA3 -0.236 3.728 3.960 0.006 0.000 0.253 250 G C -0.020 174.911 174.900 0.052 0.000 0.979 250 G CA 0.161 45.279 45.100 0.031 0.000 0.641 250 G HN 0.546 nan 8.290 nan 0.000 0.530 251 Q N 0.211 120.063 119.800 0.088 0.000 2.327 251 Q HA 0.523 4.866 4.340 0.006 0.000 0.254 251 Q C 0.131 176.233 176.000 0.170 0.000 0.952 251 Q CA -0.092 55.800 55.803 0.149 0.000 0.884 251 Q CB 1.735 30.623 28.738 0.249 0.000 1.224 251 Q HN 0.255 nan 8.270 nan 0.000 0.422 252 V N 4.562 124.554 119.914 0.131 0.000 2.435 252 V HA 0.466 4.590 4.120 0.006 0.000 0.290 252 V C -0.572 175.568 176.094 0.076 0.000 1.030 252 V CA -0.312 62.018 62.300 0.049 0.000 0.881 252 V CB 0.830 32.612 31.823 -0.070 0.000 0.983 252 V HN 0.566 nan 8.190 nan 0.000 0.445 253 F N 3.173 123.025 119.950 -0.163 0.000 2.603 253 F HA 0.708 5.239 4.527 0.007 0.000 0.317 253 F C -0.539 175.119 175.800 -0.237 0.000 1.066 253 F CA -0.837 57.110 58.000 -0.089 0.000 0.941 253 F CB 2.093 41.117 39.000 0.039 0.000 1.291 253 F HN 0.324 nan 8.300 nan 0.000 0.472 254 Y N -0.175 120.248 120.300 0.205 0.000 2.549 254 Y HA 0.682 5.236 4.550 0.006 0.000 0.339 254 Y C 0.184 176.171 175.900 0.145 0.000 1.053 254 Y CA -0.775 57.401 58.100 0.126 0.000 1.105 254 Y CB 2.361 40.851 38.460 0.051 0.000 1.258 254 Y HN 0.518 nan 8.280 nan 0.000 0.478 255 T N 1.662 116.377 114.554 0.269 0.000 2.840 255 T HA 0.533 4.887 4.350 0.006 0.000 0.317 255 T C -1.969 172.817 174.700 0.142 0.000 1.401 255 T CA -0.706 61.498 62.100 0.173 0.000 1.028 255 T CB 0.721 69.663 68.868 0.124 0.000 1.317 255 T HN 0.527 nan 8.240 nan 0.000 0.495 256 L N 2.945 124.233 121.223 0.108 0.000 2.275 256 L HA 0.649 4.992 4.340 0.006 0.000 0.288 256 L C 0.120 177.060 176.870 0.117 0.000 1.046 256 L CA -0.726 54.173 54.840 0.097 0.000 0.805 256 L CB 1.733 43.831 42.059 0.066 0.000 1.193 256 L HN 0.568 nan 8.230 nan 0.000 0.426 257 S N 4.265 120.044 115.700 0.132 0.000 2.552 257 S HA 0.537 5.011 4.470 0.006 0.000 0.314 257 S C -0.443 174.234 174.600 0.127 0.000 1.099 257 S CA -0.673 57.654 58.200 0.212 0.000 1.070 257 S CB 0.701 64.044 63.200 0.239 0.000 0.998 257 S HN 0.435 nan 8.310 nan 0.000 0.474 258 L N 5.994 127.244 121.223 0.045 0.000 2.455 258 L HA 0.239 4.583 4.340 0.006 0.000 0.272 258 L C 1.549 178.417 176.870 -0.003 0.000 1.174 258 L CA -0.270 54.556 54.840 -0.024 0.000 0.869 258 L CB 0.508 42.481 42.059 -0.143 0.000 1.130 258 L HN 0.764 nan 8.230 nan 0.000 0.474 259 K N 2.371 122.792 120.400 0.035 0.000 2.032 259 K HA -0.225 4.098 4.320 0.006 0.000 0.209 259 K C 1.726 178.349 176.600 0.038 0.000 1.048 259 K CA 1.312 57.626 56.287 0.045 0.000 0.927 259 K CB -0.197 32.321 32.500 0.031 0.000 0.712 259 K HN 0.473 nan 8.250 nan 0.000 0.441 260 L N 1.590 122.823 121.223 0.017 0.000 2.275 260 L HA -0.106 4.238 4.340 0.006 0.000 0.215 260 L C 2.092 178.962 176.870 0.000 0.000 1.119 260 L CA 1.674 56.528 54.840 0.023 0.000 0.790 260 L CB -0.157 41.919 42.059 0.027 0.000 0.919 260 L HN 0.031 nan 8.230 nan 0.000 0.443 261 K N -0.854 119.448 120.400 -0.164 0.000 2.128 261 K HA 0.012 4.336 4.320 0.006 0.000 0.202 261 K C -0.008 176.442 176.600 -0.250 0.000 1.050 261 K CA 0.739 56.774 56.287 -0.419 0.000 0.966 261 K CB 0.018 31.901 32.500 -1.029 0.000 0.759 261 K HN 0.326 nan 8.250 nan 0.000 0.454 262 F N 1.804 121.880 119.950 0.211 0.000 2.449 262 F HA 0.294 4.825 4.527 0.006 0.000 0.329 262 F C -1.891 174.044 175.800 0.225 0.000 1.245 262 F CA -1.960 56.239 58.000 0.333 0.000 1.193 262 F CB 1.639 40.763 39.000 0.205 0.000 1.425 262 F HN 0.026 nan 8.300 nan 0.000 0.544 263 P HA -0.158 nan 4.420 nan 0.000 0.236 263 P C 0.985 178.371 177.300 0.144 0.000 1.177 263 P CA 1.217 64.408 63.100 0.151 0.000 0.773 263 P CB -0.105 31.633 31.700 0.064 0.000 0.878 264 H N -0.153 118.871 119.070 -0.078 0.000 2.539 264 H HA 0.105 4.664 4.556 0.006 0.000 0.267 264 H C 0.671 175.986 175.328 -0.021 0.000 0.982 264 H CA -0.322 55.672 56.048 -0.089 0.000 1.146 264 H CB -1.705 27.951 29.762 -0.176 0.000 1.382 264 H HN -0.066 nan 8.280 nan 0.000 0.577 265 V N 0.698 120.484 119.914 -0.214 0.000 2.599 265 V HA 0.321 4.445 4.120 0.006 0.000 0.300 265 V C 0.065 176.113 176.094 -0.077 0.000 1.034 265 V CA -0.470 61.710 62.300 -0.199 0.000 1.115 265 V CB 0.540 32.296 31.823 -0.112 0.000 0.934 265 V HN 0.196 nan 8.190 nan 0.000 0.485 266 R N 2.630 123.090 120.500 -0.067 0.000 2.564 266 R HA 0.451 4.795 4.340 0.006 0.000 0.284 266 R C -0.293 175.996 176.300 -0.018 0.000 1.031 266 R CA -0.570 55.515 56.100 -0.026 0.000 0.904 266 R CB 1.816 32.107 30.300 -0.014 0.000 1.199 266 R HN 0.891 nan 8.270 nan 0.000 0.443 267 T N 0.768 115.319 114.554 -0.004 0.000 2.946 267 T HA 0.225 4.578 4.350 0.006 0.000 0.311 267 T C 1.328 176.029 174.700 0.001 0.000 1.063 267 T CA 1.555 63.656 62.100 0.003 0.000 1.139 267 T CB 0.449 69.325 68.868 0.014 0.000 0.994 267 T HN 0.810 nan 8.240 nan 0.000 0.547 268 G N 1.990 110.789 108.800 -0.001 0.000 2.205 268 G HA2 -0.208 3.756 3.960 0.006 0.000 0.261 268 G HA3 -0.208 3.756 3.960 0.006 0.000 0.261 268 G C 0.073 174.971 174.900 -0.004 0.000 0.980 268 G CA -0.115 44.983 45.100 -0.004 0.000 0.632 268 G HN 0.647 nan 8.290 nan 0.000 0.533 269 E N -0.249 119.949 120.200 -0.003 0.000 2.283 269 E HA 0.596 4.949 4.350 0.006 0.000 0.267 269 E C 0.002 176.611 176.600 0.015 0.000 1.045 269 E CA -0.614 55.791 56.400 0.009 0.000 0.884 269 E CB 2.034 31.739 29.700 0.009 0.000 1.106 269 E HN 0.162 nan 8.360 nan 0.000 0.408 270 V N 2.153 122.098 119.914 0.052 0.000 2.370 270 V HA 0.282 4.405 4.120 0.006 0.000 0.283 270 V C 0.160 176.375 176.094 0.202 0.000 1.023 270 V CA -0.613 61.732 62.300 0.075 0.000 0.857 270 V CB 1.358 33.185 31.823 0.006 0.000 0.985 270 V HN 0.478 nan 8.190 nan 0.000 0.443 271 V N 3.163 123.150 119.914 0.122 0.000 3.046 271 V HA 0.741 4.865 4.120 0.006 0.000 0.316 271 V C -0.389 175.761 176.094 0.093 0.000 1.104 271 V CA -1.160 61.194 62.300 0.091 0.000 1.006 271 V CB 1.987 33.768 31.823 -0.071 0.000 1.058 271 V HN 0.877 nan 8.190 nan 0.000 0.440 272 R N 2.202 122.695 120.500 -0.013 0.000 2.343 272 R HA 0.657 5.000 4.340 0.006 0.000 0.320 272 R C -1.357 174.898 176.300 -0.076 0.000 0.956 272 R CA -0.700 55.383 56.100 -0.029 0.000 0.836 272 R CB 1.278 31.542 30.300 -0.060 0.000 1.151 272 R HN 0.885 nan 8.270 nan 0.000 0.450 273 I N 4.508 125.045 120.570 -0.055 0.000 2.315 273 I HA 0.250 4.423 4.170 0.006 0.000 0.291 273 I C 0.162 176.262 176.117 -0.028 0.000 1.006 273 I CA -0.862 60.394 61.300 -0.074 0.000 1.265 273 I CB 1.279 39.234 38.000 -0.075 0.000 1.387 273 I HN 0.430 nan 8.210 nan 0.000 0.475 274 R N 5.928 126.413 120.500 -0.023 0.000 2.210 274 R HA 0.286 4.630 4.340 0.006 0.000 0.338 274 R C -0.183 176.131 176.300 0.023 0.000 1.062 274 R CA 0.074 56.185 56.100 0.019 0.000 0.902 274 R CB 0.216 30.540 30.300 0.039 0.000 1.050 274 R HN 0.709 nan 8.270 nan 0.000 0.461 275 S N 2.288 117.991 115.700 0.004 0.000 3.576 275 S HA -0.001 4.473 4.470 0.006 0.000 0.658 275 S C -1.044 173.480 174.600 -0.127 0.000 0.560 275 S CA 0.331 58.518 58.200 -0.022 0.000 1.438 275 S CB -1.333 61.948 63.200 0.135 0.000 0.937 275 S HN 1.098 nan 8.310 nan 0.000 0.998 276 A N 4.039 126.647 122.820 -0.354 0.000 2.486 276 A HA 1.029 5.352 4.320 0.006 0.000 0.289 276 A C 0.084 177.224 177.584 -0.741 0.000 1.176 276 A CA 0.031 51.802 52.037 -0.443 0.000 0.757 276 A CB 1.786 20.535 19.000 -0.418 0.000 1.337 276 A HN 2.062 nan 8.150 nan 0.000 0.423 277 T N -2.406 111.879 114.554 -0.448 0.000 2.900 277 T HA 0.556 4.909 4.350 0.006 0.000 0.303 277 T C -1.019 173.747 174.700 0.110 0.000 1.142 277 T CA -0.397 61.568 62.100 -0.226 0.000 1.007 277 T CB 1.029 69.878 68.868 -0.031 0.000 1.156 277 T HN 0.913 nan 8.240 nan 0.000 0.490 278 Y N 1.647 122.120 120.300 0.289 0.000 2.319 278 Y HA 0.435 4.988 4.550 0.006 0.000 0.328 278 Y C 0.029 176.066 175.900 0.228 0.000 1.133 278 Y CA -0.259 58.058 58.100 0.362 0.000 1.265 278 Y CB 0.925 39.628 38.460 0.404 0.000 1.218 278 Y HN 0.809 nan 8.280 nan 0.000 0.508 279 D N 4.917 125.165 120.400 -0.253 0.000 2.380 279 D HA 0.106 4.749 4.640 0.006 0.000 0.230 279 D C 0.253 176.434 176.300 -0.199 0.000 1.154 279 D CA 0.032 53.939 54.000 -0.155 0.000 0.859 279 D CB 0.785 41.513 40.800 -0.121 0.000 1.045 279 D HN 0.759 nan 8.370 nan 0.000 0.495 280 E N 1.081 121.313 120.200 0.053 0.000 2.347 280 E HA -0.093 4.261 4.350 0.006 0.000 0.196 280 E C 1.510 178.143 176.600 0.055 0.000 1.008 280 E CA 0.864 57.345 56.400 0.134 0.000 0.852 280 E CB 0.195 30.006 29.700 0.184 0.000 0.783 280 E HN 0.580 nan 8.360 nan 0.000 0.505 281 T N -2.127 112.436 114.554 0.015 0.000 3.100 281 T HA 0.077 4.431 4.350 0.006 0.000 0.253 281 T C 0.965 175.655 174.700 -0.016 0.000 1.118 281 T CA -0.228 61.876 62.100 0.006 0.000 1.058 281 T CB 0.259 69.130 68.868 0.005 0.000 0.953 281 T HN -0.205 nan 8.240 nan 0.000 0.515 282 S N 1.666 117.337 115.700 -0.049 0.000 2.411 282 S HA 0.366 4.840 4.470 0.006 0.000 0.294 282 S C 1.063 175.635 174.600 -0.047 0.000 1.115 282 S CA -0.491 57.674 58.200 -0.058 0.000 1.071 282 S CB 1.276 64.421 63.200 -0.091 0.000 0.967 282 S HN 0.510 nan 8.310 nan 0.000 0.488 283 T N 2.530 117.069 114.554 -0.026 0.000 3.039 283 T HA 0.010 4.364 4.350 0.006 0.000 0.250 283 T C 1.513 176.202 174.700 -0.018 0.000 1.052 283 T CA 0.474 62.568 62.100 -0.011 0.000 1.125 283 T CB 0.015 68.883 68.868 -0.000 0.000 0.908 283 T HN 0.370 nan 8.240 nan 0.000 0.473 284 Q N 1.337 121.120 119.800 -0.028 0.000 2.172 284 Q HA 0.122 4.465 4.340 0.006 0.000 0.200 284 Q C 0.700 176.675 176.000 -0.041 0.000 0.964 284 Q CA 0.955 56.739 55.803 -0.031 0.000 0.855 284 Q CB 0.073 28.790 28.738 -0.034 0.000 0.918 284 Q HN 0.720 nan 8.270 nan 0.000 0.444 285 K N -1.047 119.317 120.400 -0.059 0.000 2.555 285 K HA 0.416 4.739 4.320 0.006 0.000 0.279 285 K C -0.786 175.754 176.600 -0.101 0.000 0.986 285 K CA -0.948 55.309 56.287 -0.050 0.000 0.880 285 K CB 1.450 33.910 32.500 -0.066 0.000 1.474 285 K HN -0.388 nan 8.250 nan 0.000 0.433 286 K N 1.624 121.917 120.400 -0.179 0.000 2.312 286 K HA 0.304 4.627 4.320 0.006 0.000 0.287 286 K C -0.635 175.789 176.600 -0.294 0.000 1.062 286 K CA -0.500 55.464 56.287 -0.539 0.000 0.934 286 K CB 1.234 33.026 32.500 -1.181 0.000 1.027 286 K HN 0.443 nan 8.250 nan 0.000 0.478 287 V N 4.963 124.803 119.914 -0.124 0.000 2.656 287 V HA 0.431 4.554 4.120 0.006 0.000 0.307 287 V C -0.100 176.151 176.094 0.262 0.000 1.051 287 V CA -0.973 61.411 62.300 0.140 0.000 0.893 287 V CB 2.036 33.879 31.823 0.032 0.000 0.999 287 V HN 0.555 nan 8.190 nan 0.000 0.426 288 L N 4.918 126.326 121.223 0.308 0.000 2.325 288 L HA 0.626 4.970 4.340 0.006 0.000 0.278 288 L C -0.618 176.303 176.870 0.085 0.000 1.023 288 L CA -0.501 54.458 54.840 0.197 0.000 0.811 288 L CB 1.915 44.061 42.059 0.144 0.000 1.249 288 L HN 0.462 nan 8.230 nan 0.000 0.431 289 I N 3.435 124.021 120.570 0.027 0.000 2.392 289 I HA 0.413 4.587 4.170 0.006 0.000 0.295 289 I C -0.300 175.792 176.117 -0.041 0.000 0.985 289 I CA -0.398 60.901 61.300 -0.002 0.000 1.221 289 I CB 1.616 39.612 38.000 -0.006 0.000 1.366 289 I HN 0.372 nan 8.210 nan 0.000 0.467 290 L N 4.131 125.333 121.223 -0.034 0.000 2.303 290 L HA 0.616 4.960 4.340 0.006 0.000 0.266 290 L C -0.137 176.669 176.870 -0.107 0.000 1.011 290 L CA -0.515 54.292 54.840 -0.056 0.000 0.818 290 L CB 2.016 44.084 42.059 0.016 0.000 1.326 290 L HN 0.532 nan 8.230 nan 0.000 0.435 291 S N -2.581 112.996 115.700 -0.205 0.000 2.751 291 S HA 0.244 4.718 4.470 0.006 0.000 0.310 291 S C 0.611 175.037 174.600 -0.290 0.000 1.128 291 S CA -0.544 57.455 58.200 -0.335 0.000 0.931 291 S CB 1.386 64.138 63.200 -0.747 0.000 1.177 291 S HN 0.832 nan 8.310 nan 0.000 0.530 292 H N -0.114 118.703 119.070 -0.422 0.000 2.489 292 H HA -0.098 4.462 4.556 0.006 0.000 0.293 292 H C 1.386 176.654 175.328 -0.100 0.000 1.066 292 H CA 1.890 57.806 56.048 -0.220 0.000 1.305 292 H CB -0.451 29.261 29.762 -0.083 0.000 1.386 292 H HN 0.724 nan 8.280 nan 0.000 0.551 293 Y N 0.223 120.326 120.300 -0.328 0.000 2.500 293 Y HA 0.396 4.950 4.550 0.006 0.000 0.270 293 Y C 0.704 176.588 175.900 -0.026 0.000 1.134 293 Y CA -0.855 57.070 58.100 -0.292 0.000 1.293 293 Y CB -0.458 37.466 38.460 -0.893 0.000 1.063 293 Y HN 0.014 nan 8.280 nan 0.000 0.534 294 S N 1.877 117.561 115.700 -0.027 0.000 2.572 294 S HA 0.106 4.579 4.470 0.006 0.000 0.267 294 S C -0.196 174.564 174.600 0.268 0.000 1.361 294 S CA -0.229 58.038 58.200 0.110 0.000 1.009 294 S CB 0.288 63.491 63.200 0.005 0.000 0.888 294 S HN 0.530 nan 8.310 nan 0.000 0.553 295 N N -0.066 118.738 118.700 0.174 0.000 2.331 295 N HA 0.462 5.205 4.740 0.006 0.000 0.280 295 N C -1.710 173.676 175.510 -0.207 0.000 1.155 295 N CA -0.498 52.648 53.050 0.160 0.000 0.822 295 N CB 1.055 39.680 38.487 0.231 0.000 1.619 295 N HN 0.504 nan 8.380 nan 0.000 0.476 296 I N 3.194 123.420 120.570 -0.572 0.000 2.362 296 I HA 0.477 4.650 4.170 0.006 0.000 0.289 296 I C -0.357 175.697 176.117 -0.104 0.000 0.994 296 I CA -0.589 60.405 61.300 -0.509 0.000 1.158 296 I CB 1.194 38.636 38.000 -0.931 0.000 1.315 296 I HN 0.325 nan 8.210 nan 0.000 0.451 297 I N 5.282 125.797 120.570 -0.091 0.000 2.498 297 I HA 0.354 4.528 4.170 0.006 0.000 0.290 297 I C 0.323 176.337 176.117 -0.171 0.000 1.032 297 I CA -0.504 60.766 61.300 -0.050 0.000 1.073 297 I CB 2.329 40.237 38.000 -0.154 0.000 1.251 297 I HN 0.559 nan 8.210 nan 0.000 0.426 298 T N 1.379 115.892 114.554 -0.068 0.000 2.897 298 T HA 0.659 5.012 4.350 0.006 0.000 0.278 298 T C -0.503 174.037 174.700 -0.267 0.000 0.981 298 T CA -0.513 61.537 62.100 -0.083 0.000 0.973 298 T CB 1.317 70.237 68.868 0.087 0.000 1.092 298 T HN 0.169 nan 8.240 nan 0.000 0.543 299 F N 0.254 120.231 119.950 0.044 0.000 2.470 299 F HA 0.552 5.082 4.527 0.005 0.000 0.329 299 F C 0.811 176.593 175.800 -0.030 0.000 1.072 299 F CA -1.654 56.369 58.000 0.039 0.000 0.989 299 F CB 1.057 40.108 39.000 0.085 0.000 1.193 299 F HN 0.616 nan 8.300 nan 0.000 0.481 300 I N -0.158 120.435 120.570 0.038 0.000 3.060 300 I HA 0.089 4.263 4.170 0.006 0.000 0.285 300 I C 1.447 177.571 176.117 0.011 0.000 1.190 300 I CA -0.656 60.608 61.300 -0.059 0.000 1.363 300 I CB 0.431 38.291 38.000 -0.233 0.000 1.396 300 I HN 0.604 nan 8.210 nan 0.000 0.607 301 Q N 2.553 122.351 119.800 -0.004 0.000 2.173 301 Q HA -0.217 4.127 4.340 0.006 0.000 0.208 301 Q C 2.013 178.021 176.000 0.014 0.000 0.989 301 Q CA 2.682 58.491 55.803 0.010 0.000 0.872 301 Q CB -0.181 28.557 28.738 -0.000 0.000 0.909 301 Q HN 0.968 nan 8.270 nan 0.000 0.420 302 S N -0.815 114.890 115.700 0.008 0.000 2.607 302 S HA 0.032 4.505 4.470 0.006 0.000 0.224 302 S C 0.948 175.593 174.600 0.075 0.000 0.969 302 S CA 0.358 58.576 58.200 0.030 0.000 0.927 302 S CB -0.110 63.108 63.200 0.031 0.000 0.772 302 S HN 0.246 nan 8.310 nan 0.000 0.533 303 S N 1.722 117.492 115.700 0.117 0.000 2.546 303 S HA 0.098 4.572 4.470 0.006 0.000 0.290 303 S C 1.089 175.686 174.600 -0.006 0.000 1.262 303 S CA -0.385 57.912 58.200 0.161 0.000 1.083 303 S CB 0.648 63.972 63.200 0.207 0.000 0.859 303 S HN 0.609 nan 8.310 nan 0.000 0.495 304 K N 3.743 124.120 120.400 -0.038 0.000 2.025 304 K HA -0.103 4.221 4.320 0.006 0.000 0.207 304 K C 1.898 178.410 176.600 -0.145 0.000 1.049 304 K CA 1.306 57.538 56.287 -0.090 0.000 0.933 304 K CB -0.261 32.176 32.500 -0.104 0.000 0.714 304 K HN 0.659 nan 8.250 nan 0.000 0.438 305 L N 1.260 122.352 121.223 -0.219 0.000 2.017 305 L HA -0.098 4.246 4.340 0.006 0.000 0.208 305 L C 2.257 178.906 176.870 -0.368 0.000 1.073 305 L CA 2.183 56.842 54.840 -0.302 0.000 0.745 305 L CB -0.818 40.994 42.059 -0.411 0.000 0.894 305 L HN 0.236 nan 8.230 nan 0.000 0.432 306 A N -0.789 121.731 122.820 -0.500 0.000 1.972 306 A HA -0.265 4.058 4.320 0.006 0.000 0.219 306 A C 2.456 179.941 177.584 -0.165 0.000 1.169 306 A CA 1.993 53.812 52.037 -0.364 0.000 0.635 306 A CB -0.611 18.235 19.000 -0.256 0.000 0.810 306 A HN 0.536 nan 8.150 nan 0.000 0.446 307 K N -0.164 120.159 120.400 -0.128 0.000 2.031 307 K HA -0.148 4.175 4.320 0.006 0.000 0.205 307 K C 1.869 178.422 176.600 -0.079 0.000 1.049 307 K CA 1.533 57.773 56.287 -0.079 0.000 0.939 307 K CB -0.175 32.289 32.500 -0.060 0.000 0.717 307 K HN 0.609 nan 8.250 nan 0.000 0.438 308 E N 0.352 120.495 120.200 -0.094 0.000 2.106 308 E HA -0.181 4.172 4.350 0.006 0.000 0.192 308 E C 1.951 178.506 176.600 -0.075 0.000 0.984 308 E CA 0.877 57.230 56.400 -0.077 0.000 0.806 308 E CB 0.026 29.680 29.700 -0.078 0.000 0.750 308 E HN 0.146 nan 8.360 nan 0.000 0.458 309 L N 0.805 121.968 121.223 -0.099 0.000 2.109 309 L HA -0.095 4.249 4.340 0.006 0.000 0.207 309 L C 2.189 179.020 176.870 -0.064 0.000 1.086 309 L CA 1.457 56.246 54.840 -0.085 0.000 0.760 309 L CB -0.398 41.592 42.059 -0.115 0.000 0.910 309 L HN -0.009 nan 8.230 nan 0.000 0.437 310 R N -0.899 119.562 120.500 -0.064 0.000 2.127 310 R HA -0.130 4.213 4.340 0.006 0.000 0.238 310 R C 2.088 178.365 176.300 -0.039 0.000 1.134 310 R CA 1.303 57.377 56.100 -0.044 0.000 0.975 310 R CB -0.407 29.871 30.300 -0.037 0.000 0.865 310 R HN 0.390 nan 8.270 nan 0.000 0.447 311 A N 0.859 123.654 122.820 -0.042 0.000 1.911 311 A HA -0.063 4.261 4.320 0.006 0.000 0.212 311 A C 2.013 179.575 177.584 -0.036 0.000 1.189 311 A CA 0.660 52.674 52.037 -0.037 0.000 0.639 311 A CB -0.096 18.882 19.000 -0.036 0.000 0.839 311 A HN 0.138 nan 8.150 nan 0.000 0.449 312 K N -0.138 120.239 120.400 -0.038 0.000 2.031 312 K HA 0.039 4.363 4.320 0.006 0.000 0.205 312 K C 0.023 176.604 176.600 -0.032 0.000 1.049 312 K CA 0.634 56.901 56.287 -0.033 0.000 0.939 312 K CB -0.215 32.265 32.500 -0.032 0.000 0.717 312 K HN 0.455 nan 8.250 nan 0.000 0.438 313 I N 3.217 123.767 120.570 -0.034 0.000 2.436 313 I HA -0.009 4.164 4.170 0.006 0.000 0.289 313 I C 0.014 176.109 176.117 -0.037 0.000 1.083 313 I CA -0.188 61.093 61.300 -0.031 0.000 1.372 313 I CB 0.882 38.864 38.000 -0.029 0.000 1.408 313 I HN 0.259 nan 8.210 nan 0.000 0.516 314 Q N 4.652 124.427 119.800 -0.042 0.000 2.257 314 Q HA 0.280 4.624 4.340 0.006 0.000 0.262 314 Q C -0.504 175.451 176.000 -0.075 0.000 0.997 314 Q CA -0.793 54.976 55.803 -0.058 0.000 0.873 314 Q CB 1.676 30.377 28.738 -0.063 0.000 1.312 314 Q HN 0.457 nan 8.270 nan 0.000 0.450 315 D N 1.355 121.694 120.400 -0.100 0.000 2.506 315 D HA -0.074 4.570 4.640 0.006 0.000 0.234 315 D C -0.829 175.349 176.300 -0.203 0.000 1.143 315 D CA 0.790 54.708 54.000 -0.138 0.000 0.871 315 D CB 0.714 41.406 40.800 -0.180 0.000 1.190 315 D HN 0.323 nan 8.370 nan 0.000 0.459 316 D N 1.578 121.895 120.400 -0.139 0.000 2.505 316 D HA 0.154 4.797 4.640 0.006 0.000 0.249 316 D C -0.389 175.943 176.300 0.053 0.000 1.082 316 D CA -0.417 53.531 54.000 -0.086 0.000 0.839 316 D CB 0.649 41.441 40.800 -0.014 0.000 1.317 316 D HN 0.522 nan 8.370 nan 0.000 0.497 317 H N 0.971 120.062 119.070 0.034 0.000 2.785 317 H HA 0.065 4.624 4.556 0.006 0.000 0.268 317 H C 1.786 177.174 175.328 0.099 0.000 1.153 317 H CA 0.026 56.125 56.048 0.085 0.000 1.111 317 H CB 0.985 30.781 29.762 0.056 0.000 1.633 317 H HN 0.362 nan 8.280 nan 0.000 0.576 318 S N 0.181 115.981 115.700 0.166 0.000 2.370 318 S HA -0.157 4.316 4.470 0.006 0.000 0.226 318 S C 2.095 176.764 174.600 0.115 0.000 1.033 318 S CA 1.248 59.518 58.200 0.116 0.000 1.011 318 S CB -0.767 62.475 63.200 0.069 0.000 0.852 318 S HN 0.139 nan 8.310 nan 0.000 0.457 319 V N 2.263 122.250 119.914 0.122 0.000 2.332 319 V HA -0.170 3.954 4.120 0.006 0.000 0.248 319 V C 2.804 178.953 176.094 0.093 0.000 1.055 319 V CA 2.312 64.681 62.300 0.114 0.000 1.038 319 V CB -1.092 30.831 31.823 0.167 0.000 0.651 319 V HN 0.437 nan 8.190 nan 0.000 0.450 320 E N 0.186 120.456 120.200 0.117 0.000 2.028 320 E HA -0.150 4.204 4.350 0.006 0.000 0.191 320 E C 2.188 178.807 176.600 0.032 0.000 0.988 320 E CA 1.356 57.778 56.400 0.038 0.000 0.799 320 E CB -0.639 29.105 29.700 0.073 0.000 0.755 320 E HN 0.390 nan 8.360 nan 0.000 0.447 321 V N 1.241 121.248 119.914 0.154 0.000 2.324 321 V HA -0.323 3.801 4.120 0.006 0.000 0.250 321 V C 2.240 178.372 176.094 0.062 0.000 1.060 321 V CA 1.970 64.353 62.300 0.138 0.000 1.042 321 V CB -0.977 30.943 31.823 0.162 0.000 0.650 321 V HN 0.366 nan 8.190 nan 0.000 0.450 322 A N 0.785 123.638 122.820 0.055 0.000 1.902 322 A HA -0.217 4.107 4.320 0.006 0.000 0.217 322 A C 2.554 180.144 177.584 0.011 0.000 1.181 322 A CA 2.338 54.395 52.037 0.033 0.000 0.623 322 A CB -0.829 18.193 19.000 0.036 0.000 0.818 322 A HN 0.709 nan 8.150 nan 0.000 0.443 323 S N 0.117 115.815 115.700 -0.003 0.000 2.419 323 S HA -0.058 4.416 4.470 0.006 0.000 0.233 323 S C 1.680 176.255 174.600 -0.042 0.000 1.016 323 S CA 1.338 59.521 58.200 -0.028 0.000 0.974 323 S CB -0.734 62.434 63.200 -0.053 0.000 0.786 323 S HN 0.451 nan 8.310 nan 0.000 0.492 324 L N 0.393 121.585 121.223 -0.052 0.000 2.549 324 L HA 0.087 4.430 4.340 0.006 0.000 0.229 324 L C 2.292 179.148 176.870 -0.022 0.000 1.158 324 L CA 0.884 55.689 54.840 -0.058 0.000 0.842 324 L CB -0.376 41.640 42.059 -0.072 0.000 0.952 324 L HN 0.335 nan 8.230 nan 0.000 0.452 325 K N -0.757 119.638 120.400 -0.008 0.000 2.379 325 K HA 0.075 4.399 4.320 0.006 0.000 0.194 325 K C 0.377 176.977 176.600 0.000 0.000 1.031 325 K CA 0.093 56.380 56.287 0.001 0.000 1.037 325 K CB 0.425 32.930 32.500 0.009 0.000 0.824 325 K HN 0.017 nan 8.250 nan 0.000 0.516 326 K N 0.960 121.358 120.400 -0.003 0.000 2.118 326 K HA 0.160 4.484 4.320 0.006 0.000 0.267 326 K C 0.337 176.939 176.600 0.004 0.000 0.991 326 K CA -0.075 56.212 56.287 0.001 0.000 0.916 326 K CB 0.989 33.490 32.500 0.002 0.000 1.041 326 K HN 0.048 nan 8.250 nan 0.000 0.455 327 N N -0.282 118.423 118.700 0.007 0.000 2.331 327 N HA -0.062 4.682 4.740 0.006 0.000 0.180 327 N C -0.293 175.233 175.510 0.025 0.000 1.019 327 N CA 0.500 53.557 53.050 0.011 0.000 0.881 327 N CB 0.402 38.893 38.487 0.006 0.000 0.972 327 N HN 0.088 nan 8.380 nan 0.000 0.435 328 V N 0.441 120.374 119.914 0.031 0.000 2.524 328 V HA 0.193 4.316 4.120 0.006 0.000 0.297 328 V C -0.771 175.368 176.094 0.074 0.000 1.035 328 V CA -0.796 61.544 62.300 0.067 0.000 0.867 328 V CB 1.653 33.492 31.823 0.028 0.000 1.004 328 V HN -0.083 nan 8.190 nan 0.000 0.426 329 S N 4.947 120.714 115.700 0.111 0.000 2.456 329 S HA 0.548 5.021 4.470 0.006 0.000 0.316 329 S C 0.577 175.225 174.600 0.080 0.000 1.089 329 S CA -0.644 57.583 58.200 0.045 0.000 1.101 329 S CB 0.998 64.176 63.200 -0.037 0.000 0.995 329 S HN 0.657 nan 8.310 nan 0.000 0.468 330 L N 3.613 124.861 121.223 0.043 0.000 2.599 330 L HA 0.171 4.515 4.340 0.006 0.000 0.230 330 L C -0.184 176.622 176.870 -0.106 0.000 1.141 330 L CA 0.164 55.028 54.840 0.040 0.000 0.877 330 L CB -0.562 41.501 42.059 0.008 0.000 1.009 330 L HN 0.557 nan 8.230 nan 0.000 0.447 331 N N 0.629 119.235 118.700 -0.156 0.000 2.408 331 N HA 0.437 5.181 4.740 0.006 0.000 0.280 331 N C -0.124 175.227 175.510 -0.264 0.000 1.002 331 N CA -0.211 52.677 53.050 -0.270 0.000 0.907 331 N CB 1.510 39.887 38.487 -0.184 0.000 1.161 331 N HN -0.000 nan 8.380 nan 0.000 0.488 332 A N 1.590 124.200 122.820 -0.349 0.000 2.425 332 A HA 0.434 4.757 4.320 0.006 0.000 0.249 332 A C -0.343 177.108 177.584 -0.223 0.000 1.084 332 A CA -0.292 51.536 52.037 -0.348 0.000 0.781 332 A CB 0.284 18.783 19.000 -0.835 0.000 1.019 332 A HN 0.487 nan 8.150 nan 0.000 0.490 333 V N 4.043 123.869 119.914 -0.147 0.000 2.380 333 V HA 0.197 4.321 4.120 0.006 0.000 0.286 333 V C -0.202 175.826 176.094 -0.110 0.000 1.015 333 V CA -0.552 61.643 62.300 -0.174 0.000 0.834 333 V CB 1.405 33.041 31.823 -0.311 0.000 1.009 333 V HN 0.616 nan 8.190 nan 0.000 0.428 334 V N 6.835 126.715 119.914 -0.056 0.000 2.381 334 V HA 0.138 4.261 4.120 0.006 0.000 0.257 334 V C 1.291 177.402 176.094 0.028 0.000 1.057 334 V CA 0.107 62.408 62.300 0.000 0.000 1.013 334 V CB 0.698 32.530 31.823 0.015 0.000 1.069 334 V HN 0.770 nan 8.190 nan 0.000 0.484 335 L N 4.062 125.271 121.223 -0.023 0.000 2.551 335 L HA 0.062 4.406 4.340 0.006 0.000 0.228 335 L C 1.155 178.059 176.870 0.057 0.000 1.153 335 L CA 0.678 55.539 54.840 0.035 0.000 0.851 335 L CB -0.384 41.636 42.059 -0.064 0.000 0.959 335 L HN 0.871 nan 8.230 nan 0.000 0.451 336 T N -3.183 111.367 114.554 -0.007 0.000 2.883 336 T HA 0.526 4.879 4.350 0.006 0.000 0.296 336 T C -0.828 173.854 174.700 -0.031 0.000 1.117 336 T CA -0.832 61.229 62.100 -0.065 0.000 1.006 336 T CB 2.871 71.692 68.868 -0.077 0.000 1.191 336 T HN 0.146 nan 8.240 nan 0.000 0.508 337 E N 0.930 121.108 120.200 -0.037 0.000 2.272 337 E HA 0.575 4.929 4.350 0.006 0.000 0.269 337 E C -0.800 175.811 176.600 0.019 0.000 0.877 337 E CA -1.188 55.210 56.400 -0.003 0.000 0.755 337 E CB 2.344 32.040 29.700 -0.006 0.000 1.192 337 E HN 0.788 nan 8.360 nan 0.000 0.422 338 V N 0.860 120.801 119.914 0.045 0.000 2.743 338 V HA 0.329 4.453 4.120 0.006 0.000 0.301 338 V C 0.457 176.609 176.094 0.098 0.000 1.057 338 V CA -0.869 61.483 62.300 0.087 0.000 1.006 338 V CB 1.472 33.356 31.823 0.102 0.000 1.024 338 V HN 0.883 nan 8.190 nan 0.000 0.473 339 D N 2.932 123.413 120.400 0.135 0.000 2.525 339 D HA -0.077 4.567 4.640 0.006 0.000 0.235 339 D C 1.428 177.749 176.300 0.034 0.000 1.137 339 D CA 0.688 54.734 54.000 0.076 0.000 0.868 339 D CB 1.138 41.980 40.800 0.071 0.000 1.180 339 D HN 0.912 nan 8.370 nan 0.000 0.465 340 K N 3.811 124.210 120.400 -0.002 0.000 2.144 340 K HA -0.275 4.049 4.320 0.006 0.000 0.209 340 K C 1.672 178.244 176.600 -0.046 0.000 1.047 340 K CA 1.932 58.210 56.287 -0.015 0.000 0.927 340 K CB -0.330 32.157 32.500 -0.022 0.000 0.716 340 K HN 0.466 nan 8.250 nan 0.000 0.454 341 K N -0.159 120.164 120.400 -0.129 0.000 2.362 341 K HA -0.122 4.202 4.320 0.006 0.000 0.200 341 K C 1.086 177.553 176.600 -0.222 0.000 1.046 341 K CA 1.289 57.449 56.287 -0.211 0.000 0.952 341 K CB -0.107 32.200 32.500 -0.321 0.000 0.753 341 K HN 0.367 nan 8.250 nan 0.000 0.466 342 H N -0.069 119.005 119.070 0.007 0.000 2.648 342 H HA 0.288 4.847 4.556 0.006 0.000 0.265 342 H C 1.855 177.187 175.328 0.007 0.000 0.961 342 H CA 0.484 56.537 56.048 0.007 0.000 1.185 342 H CB 0.516 30.288 29.762 0.016 0.000 1.449 342 H HN 0.352 nan 8.280 nan 0.000 0.523 343 A N 1.149 124.031 122.820 0.103 0.000 2.139 343 A HA -0.094 4.230 4.320 0.006 0.000 0.221 343 A C 2.254 179.867 177.584 0.049 0.000 1.159 343 A CA 1.592 53.667 52.037 0.063 0.000 0.662 343 A CB -0.382 18.639 19.000 0.035 0.000 0.796 343 A HN 0.372 nan 8.150 nan 0.000 0.463 344 A N -1.725 121.125 122.820 0.050 0.000 2.348 344 A HA 0.509 4.832 4.320 0.006 0.000 0.224 344 A C 0.512 178.120 177.584 0.040 0.000 1.227 344 A CA -0.274 51.783 52.037 0.034 0.000 0.885 344 A CB -0.115 18.897 19.000 0.020 0.000 0.933 344 A HN 0.433 nan 8.150 nan 0.000 0.506 345 L N 2.573 123.834 121.223 0.063 0.000 2.360 345 L HA 0.365 4.709 4.340 0.006 0.000 0.276 345 L C -2.091 174.798 176.870 0.033 0.000 1.121 345 L CA -1.987 52.883 54.840 0.050 0.000 0.845 345 L CB 0.415 42.514 42.059 0.067 0.000 1.143 345 L HN 0.077 nan 8.230 nan 0.000 0.452 346 P HA 0.127 nan 4.420 nan 0.000 0.271 346 P C -0.762 176.558 177.300 0.034 0.000 1.218 346 P CA -0.349 62.766 63.100 0.024 0.000 0.780 346 P CB 0.892 32.604 31.700 0.020 0.000 0.901 347 S N 0.749 116.467 115.700 0.030 0.000 2.601 347 S HA 0.403 4.877 4.470 0.006 0.000 0.271 347 S C 0.121 174.744 174.600 0.039 0.000 1.305 347 S CA -0.056 58.164 58.200 0.034 0.000 1.022 347 S CB 0.346 63.556 63.200 0.017 0.000 0.940 347 S HN 0.464 nan 8.310 nan 0.000 0.525 348 T N 2.204 116.781 114.554 0.038 0.000 2.848 348 T HA 0.415 4.768 4.350 0.006 0.000 0.285 348 T C 0.041 174.717 174.700 -0.041 0.000 0.995 348 T CA -0.752 61.353 62.100 0.009 0.000 0.970 348 T CB 1.329 70.213 68.868 0.026 0.000 0.976 348 T HN 0.662 nan 8.240 nan 0.000 0.441 349 S N 3.289 118.966 115.700 -0.038 0.000 2.585 349 S HA 0.277 4.750 4.470 0.006 0.000 0.273 349 S C 1.591 176.143 174.600 -0.080 0.000 1.339 349 S CA -0.801 57.376 58.200 -0.039 0.000 1.028 349 S CB 0.252 63.438 63.200 -0.024 0.000 0.906 349 S HN 0.633 nan 8.310 nan 0.000 0.528 350 L N 0.706 121.877 121.223 -0.087 0.000 2.079 350 L HA -0.182 4.162 4.340 0.006 0.000 0.210 350 L C 3.017 179.824 176.870 -0.105 0.000 1.081 350 L CA 1.750 56.505 54.840 -0.141 0.000 0.752 350 L CB -0.771 41.074 42.059 -0.356 0.000 0.896 350 L HN 0.802 nan 8.230 nan 0.000 0.433 351 Q N 0.606 120.379 119.800 -0.046 0.000 2.062 351 Q HA -0.259 4.084 4.340 0.006 0.000 0.209 351 Q C 1.764 177.862 176.000 0.164 0.000 0.996 351 Q CA 2.208 58.072 55.803 0.103 0.000 0.859 351 Q CB -0.194 28.590 28.738 0.077 0.000 0.920 351 Q HN 0.412 nan 8.270 nan 0.000 0.415 352 D N -0.926 119.542 120.400 0.112 0.000 2.144 352 D HA -0.101 4.542 4.640 0.006 0.000 0.200 352 D C 1.687 177.947 176.300 -0.068 0.000 0.978 352 D CA 0.601 54.680 54.000 0.132 0.000 0.833 352 D CB -0.036 40.789 40.800 0.042 0.000 0.961 352 D HN 0.214 nan 8.370 nan 0.000 0.470 353 L N -0.638 120.433 121.223 -0.254 0.000 2.141 353 L HA -0.052 4.292 4.340 0.006 0.000 0.209 353 L C 1.701 178.197 176.870 -0.623 0.000 1.094 353 L CA 1.376 55.859 54.840 -0.594 0.000 0.763 353 L CB -0.395 41.093 42.059 -0.950 0.000 0.908 353 L HN -0.014 nan 8.230 nan 0.000 0.437 354 F N -3.025 116.755 119.950 -0.282 0.000 2.717 354 F HA 0.135 4.666 4.527 0.006 0.000 0.297 354 F C 2.047 177.545 175.800 -0.502 0.000 1.113 354 F CA 0.188 57.992 58.000 -0.326 0.000 1.319 354 F CB 0.074 38.867 39.000 -0.345 0.000 1.097 354 F HN 0.131 nan 8.300 nan 0.000 0.595 355 H N -2.425 116.600 119.070 -0.075 0.000 2.986 355 H HA 0.277 4.837 4.556 0.006 0.000 0.267 355 H C 0.751 175.772 175.328 -0.512 0.000 1.072 355 H CA 0.548 56.420 56.048 -0.294 0.000 1.202 355 H CB 0.510 30.006 29.762 -0.443 0.000 1.535 355 H HN 0.300 nan 8.280 nan 0.000 0.522 356 H N -0.990 118.114 119.070 0.058 0.000 3.771 356 H HA 0.307 4.866 4.556 0.006 0.000 0.260 356 H C 1.891 177.207 175.328 -0.021 0.000 1.158 356 H CA 0.534 56.596 56.048 0.022 0.000 1.170 356 H CB 0.503 30.279 29.762 0.023 0.000 1.539 356 H HN 0.198 nan 8.280 nan 0.000 0.634 357 A N 0.757 123.586 122.820 0.015 0.000 2.186 357 A HA -0.132 4.191 4.320 0.006 0.000 0.219 357 A C 1.216 178.794 177.584 -0.010 0.000 1.159 357 A CA 1.602 53.621 52.037 -0.030 0.000 0.680 357 A CB -0.100 18.818 19.000 -0.138 0.000 0.787 357 A HN 0.137 nan 8.150 nan 0.000 0.467 358 D N -1.562 118.832 120.400 -0.010 0.000 2.431 358 D HA 0.102 4.746 4.640 0.006 0.000 0.213 358 D C 1.167 177.477 176.300 0.017 0.000 1.130 358 D CA 0.989 54.981 54.000 -0.014 0.000 0.834 358 D CB 0.522 41.294 40.800 -0.047 0.000 0.985 358 D HN 0.544 nan 8.370 nan 0.000 0.504 359 S N -1.210 114.520 115.700 0.050 0.000 2.679 359 S HA 0.076 4.550 4.470 0.006 0.000 0.258 359 S C 0.249 174.884 174.600 0.057 0.000 1.068 359 S CA -0.511 57.725 58.200 0.060 0.000 1.115 359 S CB 1.101 64.356 63.200 0.091 0.000 1.078 359 S HN -0.040 nan 8.310 nan 0.000 0.603 360 D N 2.196 122.634 120.400 0.064 0.000 2.232 360 D HA 0.356 5.000 4.640 0.006 0.000 0.242 360 D C 0.948 177.272 176.300 0.041 0.000 1.093 360 D CA -0.470 53.556 54.000 0.042 0.000 0.845 360 D CB 1.476 42.300 40.800 0.041 0.000 1.124 360 D HN 0.081 nan 8.370 nan 0.000 0.467 361 K N 2.630 123.046 120.400 0.027 0.000 2.020 361 K HA -0.256 4.068 4.320 0.006 0.000 0.212 361 K C 1.206 177.826 176.600 0.034 0.000 1.050 361 K CA 1.492 57.794 56.287 0.025 0.000 0.929 361 K CB 0.104 32.613 32.500 0.014 0.000 0.714 361 K HN 0.371 nan 8.250 nan 0.000 0.443 362 E N 0.761 120.981 120.200 0.034 0.000 2.118 362 E HA -0.124 4.230 4.350 0.006 0.000 0.195 362 E C 1.904 178.554 176.600 0.084 0.000 0.992 362 E CA 1.104 57.529 56.400 0.042 0.000 0.804 362 E CB -0.081 29.639 29.700 0.034 0.000 0.741 362 E HN 0.349 nan 8.360 nan 0.000 0.458 363 L N 0.092 121.384 121.223 0.115 0.000 2.217 363 L HA -0.139 4.205 4.340 0.006 0.000 0.211 363 L C 2.204 179.207 176.870 0.222 0.000 1.107 363 L CA 0.887 55.855 54.840 0.214 0.000 0.783 363 L CB -0.228 41.919 42.059 0.146 0.000 0.919 363 L HN 0.179 nan 8.230 nan 0.000 0.442 364 Q N -0.300 119.571 119.800 0.119 0.000 2.230 364 Q HA -0.072 4.272 4.340 0.006 0.000 0.202 364 Q C 2.275 178.318 176.000 0.071 0.000 0.963 364 Q CA 1.172 57.028 55.803 0.088 0.000 0.866 364 Q CB -0.068 28.697 28.738 0.046 0.000 0.931 364 Q HN 0.510 nan 8.270 nan 0.000 0.452 365 A N 0.269 123.120 122.820 0.051 0.000 2.167 365 A HA -0.047 4.277 4.320 0.006 0.000 0.214 365 A C 0.681 178.248 177.584 -0.028 0.000 1.151 365 A CA 0.535 52.578 52.037 0.011 0.000 0.735 365 A CB 0.251 19.251 19.000 0.000 0.000 0.802 365 A HN 0.118 nan 8.150 nan 0.000 0.467 366 Q N 0.061 119.839 119.800 -0.037 0.000 2.274 366 Q HA 0.292 4.636 4.340 0.006 0.000 0.260 366 Q C -0.382 175.498 176.000 -0.199 0.000 0.974 366 Q CA -0.151 55.496 55.803 -0.259 0.000 0.876 366 Q CB 1.660 30.003 28.738 -0.658 0.000 1.297 366 Q HN 0.599 nan 8.270 nan 0.000 0.446 367 D N -0.685 119.571 120.400 -0.240 0.000 2.473 367 D HA 0.034 4.677 4.640 0.006 0.000 0.230 367 D C -0.318 175.957 176.300 -0.041 0.000 1.097 367 D CA 0.149 54.138 54.000 -0.019 0.000 0.861 367 D CB 0.677 41.473 40.800 -0.008 0.000 1.114 367 D HN 0.243 nan 8.370 nan 0.000 0.500 368 T N 0.707 115.057 114.554 -0.339 0.000 2.797 368 T HA 0.548 4.902 4.350 0.006 0.000 0.279 368 T C -1.030 173.346 174.700 -0.541 0.000 0.991 368 T CA -0.352 61.611 62.100 -0.229 0.000 0.979 368 T CB 1.020 69.808 68.868 -0.133 0.000 0.943 368 T HN -0.090 nan 8.240 nan 0.000 0.444 369 F N 0.819 120.741 119.950 -0.046 0.000 2.650 369 F HA 0.668 5.199 4.527 0.006 0.000 0.320 369 F C 0.202 175.936 175.800 -0.110 0.000 1.091 369 F CA -1.350 56.602 58.000 -0.079 0.000 0.962 369 F CB 1.762 40.697 39.000 -0.109 0.000 1.363 369 F HN 0.232 nan 8.300 nan 0.000 0.482 370 R N 0.277 120.850 120.500 0.122 0.000 2.670 370 R HA 0.775 5.119 4.340 0.006 0.000 0.289 370 R C -1.444 174.885 176.300 0.049 0.000 0.965 370 R CA -0.283 55.840 56.100 0.039 0.000 0.899 370 R CB 2.107 32.412 30.300 0.008 0.000 1.173 370 R HN 0.838 nan 8.270 nan 0.000 0.456 371 T N 1.914 116.493 114.554 0.042 0.000 2.885 371 T HA 0.314 4.668 4.350 0.006 0.000 0.322 371 T C -1.865 172.859 174.700 0.041 0.000 1.387 371 T CA -0.629 61.504 62.100 0.056 0.000 1.041 371 T CB 1.708 70.623 68.868 0.077 0.000 1.287 371 T HN 0.492 nan 8.240 nan 0.000 0.491 372 Q N 1.957 121.784 119.800 0.044 0.000 2.342 372 Q HA 0.849 5.193 4.340 0.006 0.000 0.267 372 Q C -0.981 175.088 176.000 0.115 0.000 1.038 372 Q CA -0.525 55.258 55.803 -0.033 0.000 0.832 372 Q CB 1.631 30.364 28.738 -0.007 0.000 1.323 372 Q HN 0.621 nan 8.270 nan 0.000 0.448 373 F N -1.396 118.633 119.950 0.133 0.000 2.817 373 F HA 0.704 5.235 4.527 0.006 0.000 0.317 373 F C -1.621 174.299 175.800 0.200 0.000 1.168 373 F CA -1.745 56.332 58.000 0.129 0.000 0.911 373 F CB 0.772 39.747 39.000 -0.041 0.000 1.337 373 F HN 0.488 nan 8.300 nan 0.000 0.464 374 Y N -0.497 120.006 120.300 0.339 0.000 2.487 374 Y HA 0.844 5.398 4.550 0.006 0.000 0.337 374 Y C -1.284 174.714 175.900 0.164 0.000 1.076 374 Y CA -1.942 56.166 58.100 0.014 0.000 1.115 374 Y CB 1.300 39.562 38.460 -0.329 0.000 1.235 374 Y HN 0.530 nan 8.280 nan 0.000 0.468 375 V N 2.638 122.658 119.914 0.177 0.000 2.407 375 V HA 0.158 4.282 4.120 0.006 0.000 0.278 375 V C 0.841 177.019 176.094 0.140 0.000 1.037 375 V CA 0.324 62.680 62.300 0.093 0.000 0.900 375 V CB 0.962 32.779 31.823 -0.011 0.000 0.983 375 V HN 1.126 nan 8.190 nan 0.000 0.459 376 T N 1.490 116.101 114.554 0.096 0.000 3.033 376 T HA 0.202 4.556 4.350 0.006 0.000 0.248 376 T C 0.546 175.316 174.700 0.117 0.000 1.040 376 T CA 0.287 62.464 62.100 0.129 0.000 1.133 376 T CB 0.355 69.273 68.868 0.083 0.000 0.895 376 T HN 0.488 nan 8.240 nan 0.000 0.465 377 K N -0.199 120.270 120.400 0.115 0.000 2.551 377 K HA 0.638 4.961 4.320 0.006 0.000 0.269 377 K C -2.096 174.623 176.600 0.199 0.000 0.949 377 K CA -0.976 55.394 56.287 0.138 0.000 0.849 377 K CB 2.248 34.803 32.500 0.091 0.000 1.411 377 K HN 0.204 nan 8.250 nan 0.000 0.432 378 I N 2.693 123.408 120.570 0.241 0.000 2.436 378 I HA 0.301 4.475 4.170 0.006 0.000 0.289 378 I C -0.649 175.579 176.117 0.184 0.000 1.010 378 I CA -0.601 60.861 61.300 0.270 0.000 1.098 378 I CB 2.043 40.310 38.000 0.446 0.000 1.266 378 I HN 0.540 nan 8.210 nan 0.000 0.434 379 E N 7.379 127.608 120.200 0.048 0.000 2.227 379 E HA 0.442 4.796 4.350 0.006 0.000 0.268 379 E C -2.465 174.119 176.600 -0.026 0.000 0.907 379 E CA -1.903 54.530 56.400 0.055 0.000 0.786 379 E CB 2.047 31.761 29.700 0.023 0.000 1.191 379 E HN 0.290 nan 8.360 nan 0.000 0.411 380 P HA 0.029 nan 4.420 nan 0.000 0.272 380 P C 0.109 177.568 177.300 0.264 0.000 1.240 380 P CA -0.097 63.099 63.100 0.159 0.000 0.791 380 P CB 1.003 32.793 31.700 0.150 0.000 0.978 381 S N -0.729 115.075 115.700 0.173 0.000 2.368 381 S HA -0.124 4.350 4.470 0.006 0.000 0.225 381 S C 0.866 175.539 174.600 0.121 0.000 1.030 381 S CA 1.231 59.524 58.200 0.154 0.000 0.999 381 S CB -0.739 62.516 63.200 0.091 0.000 0.844 381 S HN 0.634 nan 8.310 nan 0.000 0.459 382 D N 1.531 121.981 120.400 0.082 0.000 2.338 382 D HA 0.137 4.781 4.640 0.006 0.000 0.255 382 D C 0.983 177.216 176.300 -0.112 0.000 1.237 382 D CA -0.071 53.923 54.000 -0.010 0.000 0.883 382 D CB 1.060 41.868 40.800 0.013 0.000 1.087 382 D HN -0.087 nan 8.370 nan 0.000 0.485 383 V N 5.175 124.864 119.914 -0.376 0.000 2.546 383 V HA -0.256 3.868 4.120 0.006 0.000 0.254 383 V C 2.297 177.997 176.094 -0.656 0.000 1.076 383 V CA 1.596 63.296 62.300 -1.001 0.000 1.087 383 V CB -0.422 30.819 31.823 -0.969 0.000 0.674 383 V HN 0.602 nan 8.190 nan 0.000 0.470 384 K N -0.183 119.986 120.400 -0.385 0.000 2.280 384 K HA -0.124 4.199 4.320 0.006 0.000 0.202 384 K C 1.588 178.001 176.600 -0.311 0.000 1.047 384 K CA 0.866 56.900 56.287 -0.422 0.000 0.942 384 K CB -0.050 32.164 32.500 -0.477 0.000 0.739 384 K HN 0.453 nan 8.250 nan 0.000 0.457 385 E N -0.789 119.379 120.200 -0.054 0.000 2.444 385 E HA -0.041 4.313 4.350 0.006 0.000 0.191 385 E C 0.879 177.607 176.600 0.213 0.000 1.041 385 E CA 0.070 56.532 56.400 0.103 0.000 0.883 385 E CB 0.137 29.916 29.700 0.133 0.000 1.024 385 E HN 0.336 nan 8.360 nan 0.000 0.470 386 W N 0.910 122.177 121.300 -0.055 0.000 2.425 386 W HA -0.048 4.616 4.660 0.006 0.000 0.277 386 W C 0.764 177.268 176.519 -0.024 0.000 1.231 386 W CA 0.379 57.725 57.345 0.002 0.000 1.248 386 W CB -0.053 29.441 29.460 0.057 0.000 1.117 386 W HN -0.271 nan 8.180 nan 0.000 0.568 387 V N 2.520 122.492 119.914 0.096 0.000 2.370 387 V HA 0.271 4.395 4.120 0.006 0.000 0.283 387 V C 0.263 176.324 176.094 -0.055 0.000 1.023 387 V CA -0.992 61.235 62.300 -0.121 0.000 0.857 387 V CB 1.215 32.867 31.823 -0.286 0.000 0.985 387 V HN -0.299 nan 8.190 nan 0.000 0.443 388 K N 2.471 122.828 120.400 -0.071 0.000 2.258 388 K HA 0.665 4.989 4.320 0.006 0.000 0.236 388 K C 0.193 176.785 176.600 -0.014 0.000 1.008 388 K CA -0.541 55.731 56.287 -0.025 0.000 0.869 388 K CB 2.212 34.687 32.500 -0.042 0.000 1.171 388 K HN 0.762 nan 8.250 nan 0.000 0.447 389 G N 0.419 109.233 108.800 0.023 0.000 2.348 389 G HA2 0.368 4.332 3.960 0.006 0.000 0.312 389 G HA3 0.368 4.332 3.960 0.006 0.000 0.312 389 G C -1.490 173.480 174.900 0.117 0.000 1.126 389 G CA -0.048 45.080 45.100 0.046 0.000 0.865 389 G HN 0.376 nan 8.290 nan 0.000 0.474 390 Y N 1.640 121.919 120.300 -0.035 0.000 2.393 390 Y HA 0.462 5.016 4.550 0.006 0.000 0.341 390 Y C -0.883 175.007 175.900 -0.017 0.000 0.988 390 Y CA -1.684 56.399 58.100 -0.029 0.000 1.078 390 Y CB 2.392 40.834 38.460 -0.030 0.000 1.203 390 Y HN 0.446 nan 8.280 nan 0.000 0.453 391 D N 5.560 125.707 120.400 -0.421 0.000 2.427 391 D HA 0.234 4.877 4.640 0.006 0.000 0.226 391 D C 0.396 176.202 176.300 -0.824 0.000 1.076 391 D CA -0.256 53.482 54.000 -0.436 0.000 0.849 391 D CB 0.864 41.526 40.800 -0.231 0.000 1.052 391 D HN 0.819 nan 8.370 nan 0.000 0.515 392 R N 2.320 122.423 120.500 -0.662 0.000 2.293 392 R HA -0.058 4.286 4.340 0.006 0.000 0.219 392 R C 1.530 177.666 176.300 -0.273 0.000 1.091 392 R CA 0.894 56.683 56.100 -0.518 0.000 1.004 392 R CB 0.518 30.712 30.300 -0.177 0.000 0.865 392 R HN 0.346 nan 8.270 nan 0.000 0.469 393 K N -0.488 119.778 120.400 -0.223 0.000 2.128 393 K HA -0.010 4.314 4.320 0.006 0.000 0.202 393 K C 1.865 178.399 176.600 -0.110 0.000 1.050 393 K CA 1.526 57.739 56.287 -0.124 0.000 0.966 393 K CB 0.276 32.722 32.500 -0.090 0.000 0.759 393 K HN 0.179 nan 8.250 nan 0.000 0.454 394 T N -1.124 113.347 114.554 -0.138 0.000 3.107 394 T HA 0.112 4.466 4.350 0.006 0.000 0.249 394 T C 0.265 174.921 174.700 -0.073 0.000 1.096 394 T CA -0.245 61.803 62.100 -0.086 0.000 1.012 394 T CB 0.116 68.942 68.868 -0.070 0.000 0.977 394 T HN -0.047 nan 8.240 nan 0.000 0.527 395 K N 0.793 121.103 120.400 -0.150 0.000 3.071 395 K HA -0.138 4.185 4.320 0.006 0.000 0.265 395 K C -0.620 176.064 176.600 0.140 0.000 1.060 395 K CA 0.850 57.134 56.287 -0.006 0.000 0.767 395 K CB -2.045 30.514 32.500 0.098 0.000 1.241 395 K HN 0.600 nan 8.250 nan 0.000 0.486 396 K N 0.538 120.954 120.400 0.027 0.000 2.316 396 K HA 0.417 4.741 4.320 0.006 0.000 0.251 396 K C 0.201 176.911 176.600 0.183 0.000 0.934 396 K CA -0.549 55.803 56.287 0.109 0.000 0.802 396 K CB 1.942 34.460 32.500 0.030 0.000 1.171 396 K HN 0.212 nan 8.250 nan 0.000 0.426 397 S N 0.285 116.092 115.700 0.178 0.000 2.638 397 S HA 0.735 5.208 4.470 0.006 0.000 0.298 397 S C -0.433 174.201 174.600 0.057 0.000 1.111 397 S CA -0.590 57.696 58.200 0.143 0.000 1.027 397 S CB 1.487 64.717 63.200 0.051 0.000 1.064 397 S HN 0.610 nan 8.310 nan 0.000 0.525 398 S N 0.270 115.994 115.700 0.040 0.000 2.596 398 S HA 0.633 5.107 4.470 0.006 0.000 0.270 398 S C -0.440 174.171 174.600 0.019 0.000 1.155 398 S CA -0.797 57.415 58.200 0.020 0.000 0.827 398 S CB 0.959 64.166 63.200 0.012 0.000 1.130 398 S HN 1.121 nan 8.310 nan 0.000 0.467 399 S N -0.039 115.670 115.700 0.015 0.000 2.568 399 S HA 0.282 4.756 4.470 0.006 0.000 0.282 399 S C 0.525 175.126 174.600 0.002 0.000 1.338 399 S CA -0.668 57.548 58.200 0.027 0.000 1.045 399 S CB -0.382 62.821 63.200 0.005 0.000 0.873 399 S HN 0.639 nan 8.310 nan 0.000 0.516 400 L N 4.080 125.328 121.223 0.041 0.000 2.628 400 L HA 0.240 4.584 4.340 0.006 0.000 0.229 400 L C 2.176 178.942 176.870 -0.175 0.000 1.137 400 L CA 0.064 54.913 54.840 0.015 0.000 0.909 400 L CB -0.246 41.893 42.059 0.133 0.000 1.137 400 L HN 0.746 nan 8.230 nan 0.000 0.470 401 K N 0.788 120.919 120.400 -0.448 0.000 2.360 401 K HA -0.100 4.224 4.320 0.006 0.000 0.201 401 K C 1.766 178.195 176.600 -0.285 0.000 1.046 401 K CA 1.134 57.011 56.287 -0.685 0.000 0.945 401 K CB 0.072 32.228 32.500 -0.573 0.000 0.750 401 K HN 0.375 nan 8.250 nan 0.000 0.464 402 G N -0.619 108.080 108.800 -0.167 0.000 2.887 402 G HA2 0.393 4.357 3.960 0.006 0.000 0.211 402 G HA3 0.393 4.357 3.960 0.006 0.000 0.211 402 G C -0.096 174.765 174.900 -0.066 0.000 1.152 402 G CA 0.388 45.430 45.100 -0.096 0.000 0.769 402 G HN 0.485 nan 8.290 nan 0.000 0.541 403 A N -0.611 122.172 122.820 -0.061 0.000 5.986 403 A HA 0.096 4.419 4.320 0.006 0.000 0.304 403 A C 1.902 179.478 177.584 -0.014 0.000 2.253 403 A CA 0.821 52.841 52.037 -0.027 0.000 0.638 403 A CB -1.631 17.355 19.000 -0.023 0.000 1.540 403 A HN 1.574 nan 8.150 nan 0.000 0.371 404 S N -0.826 114.870 115.700 -0.007 0.000 2.443 404 S HA -0.124 4.350 4.470 0.006 0.000 0.246 404 S C 1.999 176.595 174.600 -0.007 0.000 1.058 404 S CA 2.503 60.701 58.200 -0.004 0.000 1.028 404 S CB -1.251 61.947 63.200 -0.003 0.000 0.821 404 S HN 2.539 nan 8.310 nan 0.000 0.484 405 G N 0.873 109.666 108.800 -0.012 0.000 3.024 405 G HA2 0.051 4.014 3.960 0.006 0.000 0.202 405 G HA3 0.051 4.014 3.960 0.006 0.000 0.202 405 G C 0.990 175.882 174.900 -0.013 0.000 1.195 405 G CA 0.133 45.224 45.100 -0.014 0.000 0.924 405 G HN 0.475 nan 8.290 nan 0.000 0.500 406 K N -0.505 119.890 120.400 -0.008 0.000 2.440 406 K HA 0.319 4.643 4.320 0.006 0.000 0.207 406 K C 1.174 177.775 176.600 0.001 0.000 1.112 406 K CA 0.462 56.747 56.287 -0.003 0.000 1.036 406 K CB 1.289 33.792 32.500 0.006 0.000 0.935 406 K HN 0.461 nan 8.250 nan 0.000 0.564 407 G N 1.659 110.459 108.800 -0.000 0.000 2.428 407 G HA2 -0.177 3.787 3.960 0.006 0.000 0.202 407 G HA3 -0.177 3.787 3.960 0.006 0.000 0.202 407 G C -1.532 173.383 174.900 0.026 0.000 1.247 407 G CA -0.795 44.306 45.100 0.002 0.000 1.020 407 G HN 0.053 nan 8.290 nan 0.000 0.529 408 D N 1.520 121.949 120.400 0.047 0.000 2.455 408 D HA 0.212 4.855 4.640 0.006 0.000 0.241 408 D C 0.511 176.848 176.300 0.062 0.000 1.138 408 D CA 0.160 54.197 54.000 0.062 0.000 0.877 408 D CB 0.252 41.111 40.800 0.098 0.000 1.187 408 D HN 0.367 nan 8.370 nan 0.000 0.451 409 N N 1.694 120.403 118.700 0.015 0.000 2.520 409 N HA 0.370 5.113 4.740 0.006 0.000 0.273 409 N C 0.221 175.689 175.510 -0.070 0.000 1.155 409 N CA -0.098 52.929 53.050 -0.038 0.000 0.967 409 N CB 1.260 39.703 38.487 -0.073 0.000 1.092 409 N HN 0.444 nan 8.380 nan 0.000 0.457 410 I N -2.721 117.771 120.570 -0.129 0.000 3.093 410 I HA 0.527 4.701 4.170 0.006 0.000 0.308 410 I C -1.284 174.694 176.117 -0.231 0.000 1.303 410 I CA -1.081 60.129 61.300 -0.151 0.000 0.975 410 I CB 1.517 39.442 38.000 -0.125 0.000 1.286 410 I HN 0.072 nan 8.210 nan 0.000 0.459 411 F N 1.851 121.784 119.950 -0.028 0.000 2.410 411 F HA 0.427 4.958 4.527 0.006 0.000 0.348 411 F C 0.565 176.233 175.800 -0.219 0.000 1.106 411 F CA 0.074 58.057 58.000 -0.028 0.000 1.163 411 F CB 1.304 40.364 39.000 0.100 0.000 1.129 411 F HN 0.501 nan 8.300 nan 0.000 0.516 412 Q N 4.102 123.822 119.800 -0.133 0.000 3.064 412 Q HA 0.400 4.743 4.340 0.006 0.000 0.258 412 Q C -1.726 174.053 176.000 -0.369 0.000 0.972 412 Q CA -0.293 55.162 55.803 -0.581 0.000 0.761 412 Q CB 1.315 29.650 28.738 -0.671 0.000 1.281 412 Q HN 0.490 nan 8.270 nan 0.000 0.455 413 V N 2.387 122.131 119.914 -0.284 0.000 2.483 413 V HA 0.359 4.482 4.120 0.006 0.000 0.295 413 V C -0.369 175.481 176.094 -0.406 0.000 1.035 413 V CA -0.620 61.371 62.300 -0.514 0.000 0.896 413 V CB 1.851 33.131 31.823 -0.906 0.000 0.986 413 V HN 0.578 nan 8.190 nan 0.000 0.447 414 Q N 3.723 123.285 119.800 -0.396 0.000 2.381 414 Q HA 0.494 4.837 4.340 0.006 0.000 0.263 414 Q C -1.522 174.314 176.000 -0.273 0.000 1.030 414 Q CA -0.365 55.281 55.803 -0.261 0.000 0.772 414 Q CB 0.963 29.643 28.738 -0.096 0.000 1.232 414 Q HN 0.680 nan 8.270 nan 0.000 0.476 415 F N 3.302 123.185 119.950 -0.113 0.000 2.410 415 F HA 0.292 4.823 4.527 0.006 0.000 0.348 415 F C -0.286 175.434 175.800 -0.132 0.000 1.106 415 F CA -0.986 56.952 58.000 -0.103 0.000 1.163 415 F CB 0.844 39.788 39.000 -0.092 0.000 1.129 415 F HN 0.364 nan 8.300 nan 0.000 0.516 416 L N 5.244 126.529 121.223 0.103 0.000 2.265 416 L HA 0.514 4.858 4.340 0.006 0.000 0.289 416 L C -0.019 176.805 176.870 -0.078 0.000 1.033 416 L CA -0.526 54.296 54.840 -0.031 0.000 0.814 416 L CB 1.121 43.166 42.059 -0.024 0.000 1.203 416 L HN 0.428 nan 8.230 nan 0.000 0.423 417 V N 1.239 121.028 119.914 -0.207 0.000 3.164 417 V HA 0.851 4.974 4.120 0.006 0.000 0.313 417 V C -0.546 175.375 176.094 -0.287 0.000 1.188 417 V CA -0.746 61.375 62.300 -0.298 0.000 1.058 417 V CB 2.370 33.807 31.823 -0.644 0.000 1.110 417 V HN 0.723 nan 8.190 nan 0.000 0.453 418 K N -0.313 119.810 120.400 -0.461 0.000 2.571 418 K HA 0.601 4.924 4.320 0.006 0.000 0.289 418 K C -2.102 174.257 176.600 -0.403 0.000 1.028 418 K CA -0.077 55.961 56.287 -0.415 0.000 0.895 418 K CB 2.160 34.333 32.500 -0.545 0.000 1.534 418 K HN 1.230 nan 8.250 nan 0.000 0.421 419 D N -0.592 119.753 120.400 -0.091 0.000 2.851 419 D HA 0.219 4.862 4.640 0.006 0.000 0.339 419 D C 0.253 176.674 176.300 0.201 0.000 1.347 419 D CA -0.093 53.998 54.000 0.153 0.000 0.888 419 D CB 0.624 41.484 40.800 0.100 0.000 1.431 419 D HN 0.482 nan 8.370 nan 0.000 0.509 420 A N 0.368 123.281 122.820 0.155 0.000 1.883 420 A HA -0.131 4.193 4.320 0.006 0.000 0.217 420 A C 2.078 179.678 177.584 0.027 0.000 1.186 420 A CA 3.204 55.289 52.037 0.080 0.000 0.624 420 A CB -1.181 17.809 19.000 -0.016 0.000 0.822 420 A HN 0.769 nan 8.150 nan 0.000 0.444 421 S N -0.808 114.892 115.700 0.000 0.000 2.474 421 S HA -0.075 4.398 4.470 0.006 0.000 0.235 421 S C 1.314 175.913 174.600 -0.002 0.000 0.997 421 S CA 1.616 59.802 58.200 -0.023 0.000 0.949 421 S CB -0.769 62.415 63.200 -0.026 0.000 0.766 421 S HN 0.879 nan 8.310 nan 0.000 0.517 422 T N -2.925 111.646 114.554 0.029 0.000 3.252 422 T HA 0.368 4.722 4.350 0.006 0.000 0.286 422 T C 1.115 175.882 174.700 0.111 0.000 1.013 422 T CA -0.232 61.913 62.100 0.075 0.000 0.914 422 T CB 0.381 69.311 68.868 0.103 0.000 1.131 422 T HN 0.128 nan 8.240 nan 0.000 0.529 423 Q N 1.800 121.666 119.800 0.110 0.000 2.045 423 Q HA 0.039 4.383 4.340 0.006 0.000 0.206 423 Q C 1.830 177.902 176.000 0.119 0.000 0.991 423 Q CA 1.894 57.788 55.803 0.153 0.000 0.851 423 Q CB -0.695 28.130 28.738 0.146 0.000 0.911 423 Q HN 0.695 nan 8.270 nan 0.000 0.418 424 L N 0.737 122.008 121.223 0.080 0.000 2.313 424 L HA 0.000 4.344 4.340 0.006 0.000 0.214 424 L C 0.740 177.638 176.870 0.046 0.000 1.119 424 L CA 0.083 54.959 54.840 0.061 0.000 0.809 424 L CB -0.894 41.193 42.059 0.047 0.000 0.933 424 L HN 0.286 nan 8.230 nan 0.000 0.449 425 N N -0.393 118.335 118.700 0.047 0.000 2.317 425 N HA -0.140 4.604 4.740 0.006 0.000 0.245 425 N C 0.262 175.785 175.510 0.021 0.000 1.294 425 N CA -0.103 52.964 53.050 0.029 0.000 0.924 425 N CB 0.024 38.529 38.487 0.030 0.000 1.186 425 N HN -0.002 nan 8.380 nan 0.000 0.495 426 N N -0.596 118.100 118.700 -0.006 0.000 2.327 426 N HA 0.038 4.781 4.740 0.006 0.000 0.231 426 N C -1.004 174.460 175.510 -0.077 0.000 1.130 426 N CA -0.350 52.685 53.050 -0.026 0.000 0.845 426 N CB -0.255 38.218 38.487 -0.025 0.000 1.073 426 N HN 0.423 nan 8.380 nan 0.000 0.496 427 N N -0.381 118.254 118.700 -0.109 0.000 2.432 427 N HA 0.253 4.997 4.740 0.006 0.000 0.292 427 N C -1.009 174.289 175.510 -0.353 0.000 1.193 427 N CA -0.129 52.736 53.050 -0.309 0.000 0.878 427 N CB 1.978 40.137 38.487 -0.547 0.000 1.252 427 N HN -0.093 nan 8.380 nan 0.000 0.520 428 T N 0.563 114.787 114.554 -0.550 0.000 2.971 428 T HA 0.550 4.904 4.350 0.006 0.000 0.304 428 T C -1.575 172.738 174.700 -0.646 0.000 1.038 428 T CA -0.442 61.424 62.100 -0.391 0.000 1.007 428 T CB 0.141 68.886 68.868 -0.205 0.000 1.055 428 T HN 0.241 nan 8.240 nan 0.000 0.451 429 Y N 2.074 122.104 120.300 -0.451 0.000 2.457 429 Y HA 0.630 5.184 4.550 0.006 0.000 0.333 429 Y C 1.024 176.632 175.900 -0.486 0.000 1.119 429 Y CA -1.233 56.455 58.100 -0.687 0.000 1.143 429 Y CB 1.016 38.623 38.460 -1.421 0.000 1.230 429 Y HN 0.360 nan 8.280 nan 0.000 0.469 430 R N 1.231 121.618 120.500 -0.188 0.000 2.308 430 R HA 0.635 4.979 4.340 0.006 0.000 0.305 430 R C -1.417 174.945 176.300 0.104 0.000 1.053 430 R CA -0.616 55.471 56.100 -0.021 0.000 0.957 430 R CB 1.059 31.390 30.300 0.052 0.000 1.022 430 R HN 0.424 nan 8.270 nan 0.000 0.461 431 V N 5.523 125.450 119.914 0.022 0.000 2.623 431 V HA 0.350 4.474 4.120 0.006 0.000 0.304 431 V C -0.325 175.757 176.094 -0.020 0.000 1.054 431 V CA -0.787 61.546 62.300 0.056 0.000 0.882 431 V CB 1.937 33.715 31.823 -0.074 0.000 1.002 431 V HN 0.578 nan 8.190 nan 0.000 0.424 432 L N 4.956 126.131 121.223 -0.080 0.000 2.334 432 L HA 0.631 4.974 4.340 0.006 0.000 0.275 432 L C -0.616 176.169 176.870 -0.141 0.000 1.036 432 L CA -0.709 53.992 54.840 -0.230 0.000 0.807 432 L CB 1.682 43.375 42.059 -0.610 0.000 1.231 432 L HN 0.483 nan 8.230 nan 0.000 0.438 433 L N 3.286 124.451 121.223 -0.097 0.000 2.457 433 L HA 0.413 4.757 4.340 0.006 0.000 0.252 433 L C -1.478 175.500 176.870 0.180 0.000 1.132 433 L CA 0.001 54.780 54.840 -0.101 0.000 0.938 433 L CB 0.163 41.978 42.059 -0.406 0.000 1.246 433 L HN 0.262 nan 8.230 nan 0.000 0.476 434 Y N 1.423 121.647 120.300 -0.126 0.000 2.402 434 Y HA 0.381 4.935 4.550 0.006 0.000 0.332 434 Y C 1.442 177.308 175.900 -0.057 0.000 0.960 434 Y CA -0.834 57.203 58.100 -0.105 0.000 1.228 434 Y CB 1.564 39.938 38.460 -0.145 0.000 1.120 434 Y HN 0.571 nan 8.280 nan 0.000 0.491 435 T N -2.157 112.451 114.554 0.091 0.000 3.086 435 T HA -0.070 4.283 4.350 0.006 0.000 0.250 435 T C 1.541 176.261 174.700 0.034 0.000 1.074 435 T CA -0.017 62.144 62.100 0.102 0.000 0.988 435 T CB 0.170 69.171 68.868 0.221 0.000 0.988 435 T HN 0.554 nan 8.240 nan 0.000 0.530 436 Q N 2.133 121.881 119.800 -0.087 0.000 2.268 436 Q HA -0.214 4.130 4.340 0.006 0.000 0.210 436 Q C 0.313 176.319 176.000 0.010 0.000 0.988 436 Q CA 1.799 57.515 55.803 -0.145 0.000 0.883 436 Q CB -0.611 27.765 28.738 -0.604 0.000 0.911 436 Q HN 0.521 nan 8.270 nan 0.000 0.430 437 D N -0.622 119.798 120.400 0.032 0.000 2.462 437 D HA 0.273 4.916 4.640 0.006 0.000 0.221 437 D C 0.757 177.099 176.300 0.071 0.000 1.173 437 D CA 0.609 54.649 54.000 0.067 0.000 0.831 437 D CB 0.910 41.749 40.800 0.066 0.000 1.001 437 D HN 0.472 nan 8.370 nan 0.000 0.499 438 G N 0.919 109.765 108.800 0.077 0.000 2.234 438 G HA2 -0.250 3.713 3.960 0.006 0.000 0.235 438 G HA3 -0.250 3.713 3.960 0.006 0.000 0.235 438 G C 0.324 175.278 174.900 0.090 0.000 0.997 438 G CA -0.365 44.786 45.100 0.086 0.000 0.623 438 G HN 0.323 nan 8.290 nan 0.000 0.514 439 L N 1.132 122.405 121.223 0.083 0.000 2.410 439 L HA 0.451 4.794 4.340 0.006 0.000 0.273 439 L C 1.761 178.682 176.870 0.085 0.000 1.144 439 L CA 0.824 55.713 54.840 0.082 0.000 0.863 439 L CB 0.610 42.711 42.059 0.070 0.000 1.140 439 L HN 1.061 nan 8.230 nan 0.000 0.463 440 G N 2.582 111.436 108.800 0.090 0.000 2.203 440 G HA2 -0.350 3.613 3.960 0.006 0.000 0.263 440 G HA3 -0.350 3.613 3.960 0.006 0.000 0.263 440 G C 1.057 176.026 174.900 0.116 0.000 1.012 440 G CA 0.529 45.681 45.100 0.087 0.000 0.749 440 G HN 0.892 nan 8.290 nan 0.000 0.512 441 A N 0.177 123.087 122.820 0.150 0.000 1.940 441 A HA -0.047 4.277 4.320 0.006 0.000 0.219 441 A C 1.869 179.592 177.584 0.232 0.000 1.176 441 A CA 1.858 54.027 52.037 0.220 0.000 0.631 441 A CB -0.211 18.902 19.000 0.187 0.000 0.814 441 A HN 0.508 nan 8.150 nan 0.000 0.446 442 N N -1.177 117.620 118.700 0.162 0.000 2.320 442 N HA 0.122 4.865 4.740 0.006 0.000 0.237 442 N C 0.565 176.116 175.510 0.068 0.000 1.129 442 N CA -0.125 53.006 53.050 0.135 0.000 0.854 442 N CB -0.033 38.515 38.487 0.102 0.000 1.083 442 N HN 0.511 nan 8.380 nan 0.000 0.504 443 F N 0.638 120.497 119.950 -0.152 0.000 2.134 443 F HA -0.033 4.498 4.527 0.006 0.000 0.299 443 F C 1.212 176.790 175.800 -0.370 0.000 1.097 443 F CA 1.420 59.226 58.000 -0.324 0.000 1.264 443 F CB -0.074 38.597 39.000 -0.549 0.000 1.001 443 F HN -0.057 nan 8.300 nan 0.000 0.479 444 F N 0.531 120.469 119.950 -0.020 0.000 2.797 444 F HA 0.113 4.643 4.527 0.006 0.000 0.302 444 F C 0.873 176.671 175.800 -0.004 0.000 1.130 444 F CA 0.200 58.178 58.000 -0.035 0.000 1.387 444 F CB -0.410 38.610 39.000 0.035 0.000 1.107 444 F HN -0.018 nan 8.300 nan 0.000 0.577 445 N N 0.256 119.029 118.700 0.122 0.000 2.741 445 N HA -0.173 4.571 4.740 0.006 0.000 0.251 445 N C -1.005 174.611 175.510 0.177 0.000 1.112 445 N CA 0.638 53.755 53.050 0.110 0.000 0.750 445 N CB -1.534 36.988 38.487 0.059 0.000 1.119 445 N HN 0.090 nan 8.380 nan 0.000 0.561 446 V N 0.781 120.863 119.914 0.280 0.000 2.488 446 V HA 0.201 4.324 4.120 0.006 0.000 0.293 446 V C 0.342 176.679 176.094 0.404 0.000 1.027 446 V CA -1.040 61.442 62.300 0.302 0.000 0.862 446 V CB 2.275 34.302 31.823 0.339 0.000 1.008 446 V HN -0.070 nan 8.190 nan 0.000 0.428 447 K N 2.946 123.512 120.400 0.276 0.000 2.436 447 K HA 0.415 4.739 4.320 0.006 0.000 0.275 447 K C 0.664 177.396 176.600 0.219 0.000 0.999 447 K CA 0.106 56.550 56.287 0.262 0.000 0.980 447 K CB 1.104 33.693 32.500 0.148 0.000 0.919 447 K HN 0.863 nan 8.250 nan 0.000 0.484 448 A N 2.578 125.472 122.820 0.123 0.000 2.555 448 A HA 0.037 4.360 4.320 0.006 0.000 0.233 448 A C 0.197 177.688 177.584 -0.155 0.000 1.060 448 A CA 0.563 52.404 52.037 -0.326 0.000 0.759 448 A CB 0.131 18.841 19.000 -0.483 0.000 0.995 448 A HN 0.744 nan 8.150 nan 0.000 0.506 449 D N -0.510 119.772 120.400 -0.196 0.000 2.683 449 D HA 0.074 4.717 4.640 0.006 0.000 0.246 449 D C -1.089 175.152 176.300 -0.098 0.000 1.238 449 D CA -0.546 53.399 54.000 -0.093 0.000 0.759 449 D CB 0.780 41.559 40.800 -0.034 0.000 1.349 449 D HN 0.451 nan 8.370 nan 0.000 0.426 450 N N 2.348 121.020 118.700 -0.046 0.000 2.399 450 N HA 0.013 4.756 4.740 0.006 0.000 0.284 450 N C 1.070 176.554 175.510 -0.044 0.000 1.283 450 N CA 0.218 53.263 53.050 -0.008 0.000 0.972 450 N CB 0.069 38.577 38.487 0.036 0.000 1.328 450 N HN 0.441 nan 8.380 nan 0.000 0.486 451 L N 2.908 124.050 121.223 -0.136 0.000 2.549 451 L HA -0.100 4.243 4.340 0.006 0.000 0.229 451 L C 1.567 178.285 176.870 -0.254 0.000 1.158 451 L CA 0.551 55.265 54.840 -0.210 0.000 0.842 451 L CB -0.405 41.487 42.059 -0.278 0.000 0.952 451 L HN 0.567 nan 8.230 nan 0.000 0.452 452 H N 0.175 119.217 119.070 -0.047 0.000 2.529 452 H HA 0.024 4.584 4.556 0.006 0.000 0.277 452 H C 1.531 176.839 175.328 -0.033 0.000 0.999 452 H CA 0.845 56.869 56.048 -0.041 0.000 1.256 452 H CB 0.499 30.241 29.762 -0.033 0.000 1.402 452 H HN 0.431 nan 8.280 nan 0.000 0.566 453 K N -0.062 120.375 120.400 0.061 0.000 2.424 453 K HA 0.030 4.353 4.320 0.006 0.000 0.198 453 K C 0.653 177.255 176.600 0.003 0.000 1.190 453 K CA -0.159 56.147 56.287 0.031 0.000 0.935 453 K CB 0.802 33.321 32.500 0.032 0.000 1.087 453 K HN -0.109 nan 8.250 nan 0.000 0.524 454 N N 1.699 120.392 118.700 -0.011 0.000 2.602 454 N HA 0.158 4.902 4.740 0.006 0.000 0.238 454 N C 0.392 175.885 175.510 -0.029 0.000 1.084 454 N CA -0.053 52.988 53.050 -0.015 0.000 0.952 454 N CB 1.143 39.623 38.487 -0.012 0.000 1.244 454 N HN 0.174 nan 8.380 nan 0.000 0.512 455 A N 3.462 126.269 122.820 -0.023 0.000 1.892 455 A HA -0.185 4.138 4.320 0.006 0.000 0.218 455 A C 1.664 179.231 177.584 -0.028 0.000 1.188 455 A CA 1.558 53.577 52.037 -0.030 0.000 0.631 455 A CB -0.314 18.674 19.000 -0.020 0.000 0.822 455 A HN 0.716 nan 8.150 nan 0.000 0.447 456 D N 0.044 120.436 120.400 -0.013 0.000 2.104 456 D HA -0.154 4.489 4.640 0.006 0.000 0.194 456 D C 2.284 178.581 176.300 -0.004 0.000 0.994 456 D CA 1.641 55.638 54.000 -0.004 0.000 0.830 456 D CB -0.305 40.500 40.800 0.007 0.000 0.959 456 D HN 0.476 nan 8.370 nan 0.000 0.452 457 A N 1.460 124.279 122.820 -0.003 0.000 1.877 457 A HA -0.217 4.107 4.320 0.006 0.000 0.216 457 A C 2.212 179.775 177.584 -0.036 0.000 1.186 457 A CA 1.624 53.665 52.037 0.007 0.000 0.620 457 A CB -0.625 18.381 19.000 0.011 0.000 0.822 457 A HN 0.104 nan 8.150 nan 0.000 0.443 458 R N -0.516 119.937 120.500 -0.078 0.000 2.083 458 R HA -0.219 4.125 4.340 0.006 0.000 0.237 458 R C 2.225 178.444 176.300 -0.136 0.000 1.137 458 R CA 2.064 58.079 56.100 -0.141 0.000 0.951 458 R CB -0.201 30.010 30.300 -0.148 0.000 0.851 458 R HN 0.349 nan 8.270 nan 0.000 0.434 459 K N 1.036 121.385 120.400 -0.084 0.000 2.026 459 K HA -0.131 4.192 4.320 0.006 0.000 0.208 459 K C 1.751 178.318 176.600 -0.055 0.000 1.048 459 K CA 1.853 58.099 56.287 -0.068 0.000 0.929 459 K CB -0.028 32.449 32.500 -0.038 0.000 0.713 459 K HN 0.167 nan 8.250 nan 0.000 0.439 460 K N 0.001 120.384 120.400 -0.029 0.000 2.097 460 K HA -0.082 4.242 4.320 0.006 0.000 0.206 460 K C 2.117 178.710 176.600 -0.012 0.000 1.049 460 K CA 1.535 57.825 56.287 0.006 0.000 0.933 460 K CB -0.195 32.333 32.500 0.046 0.000 0.717 460 K HN 0.126 nan 8.250 nan 0.000 0.442 461 L N 0.952 122.120 121.223 -0.090 0.000 2.072 461 L HA -0.156 4.188 4.340 0.006 0.000 0.205 461 L C 2.208 178.906 176.870 -0.286 0.000 1.079 461 L CA 1.230 55.938 54.840 -0.220 0.000 0.752 461 L CB -0.373 41.470 42.059 -0.359 0.000 0.906 461 L HN 0.206 nan 8.230 nan 0.000 0.436 462 E N 0.194 120.230 120.200 -0.273 0.000 2.085 462 E HA -0.229 4.124 4.350 0.006 0.000 0.194 462 E C 1.700 178.245 176.600 -0.090 0.000 0.994 462 E CA 1.388 57.649 56.400 -0.232 0.000 0.801 462 E CB -0.112 29.479 29.700 -0.182 0.000 0.743 462 E HN 0.485 nan 8.360 nan 0.000 0.453 463 D N 0.327 120.702 120.400 -0.042 0.000 2.144 463 D HA -0.081 4.562 4.640 0.006 0.000 0.200 463 D C 2.069 178.406 176.300 0.061 0.000 0.978 463 D CA 0.822 54.829 54.000 0.011 0.000 0.833 463 D CB -0.218 40.594 40.800 0.020 0.000 0.961 463 D HN -0.022 nan 8.370 nan 0.000 0.470 464 S N 0.715 116.477 115.700 0.103 0.000 2.382 464 S HA -0.139 4.335 4.470 0.006 0.000 0.228 464 S C 2.132 176.892 174.600 0.268 0.000 1.027 464 S CA 1.042 59.373 58.200 0.218 0.000 0.991 464 S CB -0.194 63.229 63.200 0.373 0.000 0.823 464 S HN 0.369 nan 8.310 nan 0.000 0.469 465 A N 1.887 124.859 122.820 0.254 0.000 1.865 465 A HA -0.217 4.107 4.320 0.006 0.000 0.217 465 A C 2.007 179.708 177.584 0.194 0.000 1.191 465 A CA 1.761 53.988 52.037 0.318 0.000 0.623 465 A CB -0.732 18.366 19.000 0.164 0.000 0.826 465 A HN 0.580 nan 8.150 nan 0.000 0.444 466 E N -0.787 119.476 120.200 0.105 0.000 2.118 466 E HA -0.198 4.156 4.350 0.006 0.000 0.195 466 E C 1.899 178.534 176.600 0.059 0.000 0.992 466 E CA 1.185 57.627 56.400 0.070 0.000 0.804 466 E CB -0.281 29.441 29.700 0.036 0.000 0.741 466 E HN 0.436 nan 8.360 nan 0.000 0.458 467 L N 0.575 121.833 121.223 0.058 0.000 2.056 467 L HA -0.168 4.176 4.340 0.006 0.000 0.207 467 L C 2.221 179.093 176.870 0.004 0.000 1.078 467 L CA 1.394 56.240 54.840 0.011 0.000 0.749 467 L CB -0.369 41.693 42.059 0.006 0.000 0.901 467 L HN 0.135 nan 8.230 nan 0.000 0.433 468 L N -1.189 120.078 121.223 0.073 0.000 2.046 468 L HA -0.208 4.136 4.340 0.006 0.000 0.208 468 L C 2.263 179.149 176.870 0.026 0.000 1.077 468 L CA 1.819 56.687 54.840 0.046 0.000 0.747 468 L CB -0.923 41.211 42.059 0.125 0.000 0.896 468 L HN 0.445 nan 8.230 nan 0.000 0.432 469 T N -3.370 111.231 114.554 0.079 0.000 3.148 469 T HA -0.031 4.323 4.350 0.006 0.000 0.253 469 T C 0.810 175.541 174.700 0.050 0.000 1.134 469 T CA -0.158 61.993 62.100 0.084 0.000 1.051 469 T CB -0.076 68.865 68.868 0.122 0.000 0.959 469 T HN 0.099 nan 8.240 nan 0.000 0.525 470 K N 0.901 121.306 120.400 0.008 0.000 2.295 470 K HA 0.268 4.592 4.320 0.006 0.000 0.270 470 K C -0.289 176.284 176.600 -0.045 0.000 1.011 470 K CA -0.897 55.390 56.287 -0.001 0.000 0.953 470 K CB 0.220 32.702 32.500 -0.030 0.000 0.956 470 K HN 0.191 nan 8.250 nan 0.000 0.477 471 F N 4.462 124.343 119.950 -0.115 0.000 2.563 471 F HA 0.023 4.554 4.527 0.006 0.000 0.363 471 F C 0.738 176.418 175.800 -0.201 0.000 1.123 471 F CA 0.596 58.495 58.000 -0.170 0.000 1.307 471 F CB 0.088 39.015 39.000 -0.122 0.000 1.115 471 F HN 0.908 nan 8.300 nan 0.000 0.592 472 N N 1.964 119.760 118.700 -1.506 0.000 2.878 472 N HA -0.229 4.515 4.740 0.006 0.000 0.247 472 N C -0.758 174.371 175.510 -0.634 0.000 1.021 472 N CA 1.064 53.444 53.050 -1.117 0.000 0.873 472 N CB -1.240 36.658 38.487 -0.981 0.000 1.128 472 N HN 0.476 nan 8.380 nan 0.000 0.571 473 S N 0.187 115.479 115.700 -0.680 0.000 2.525 473 S HA 0.630 5.104 4.470 0.006 0.000 0.278 473 S C -0.445 173.765 174.600 -0.651 0.000 1.234 473 S CA -0.279 57.657 58.200 -0.441 0.000 1.058 473 S CB 1.033 64.064 63.200 -0.282 0.000 0.983 473 S HN 0.219 nan 8.310 nan 0.000 0.495 474 Y N 0.319 120.530 120.300 -0.148 0.000 2.634 474 Y HA 0.648 5.202 4.550 0.006 0.000 0.340 474 Y C -0.246 175.541 175.900 -0.188 0.000 1.058 474 Y CA -1.068 56.972 58.100 -0.100 0.000 1.081 474 Y CB 1.209 39.643 38.460 -0.044 0.000 1.295 474 Y HN 0.288 nan 8.280 nan 0.000 0.487 475 V N 1.350 121.144 119.914 -0.199 0.000 2.588 475 V HA 0.309 4.432 4.120 0.006 0.000 0.304 475 V C -1.273 174.577 176.094 -0.406 0.000 1.042 475 V CA -0.755 61.318 62.300 -0.379 0.000 0.877 475 V CB 1.783 33.180 31.823 -0.710 0.000 0.996 475 V HN 0.719 nan 8.190 nan 0.000 0.425 476 D N 3.771 124.054 120.400 -0.195 0.000 2.349 476 D HA 0.739 5.382 4.640 0.006 0.000 0.232 476 D C -0.343 175.905 176.300 -0.086 0.000 1.071 476 D CA 0.026 53.952 54.000 -0.122 0.000 0.832 476 D CB 1.701 42.477 40.800 -0.040 0.000 1.086 476 D HN 0.825 nan 8.370 nan 0.000 0.504 477 A N 2.778 125.555 122.820 -0.072 0.000 2.566 477 A HA 0.670 4.994 4.320 0.006 0.000 0.292 477 A C -1.413 176.190 177.584 0.032 0.000 1.112 477 A CA -0.691 51.358 52.037 0.019 0.000 0.707 477 A CB 1.659 20.697 19.000 0.064 0.000 1.302 477 A HN 0.333 nan 8.150 nan 0.000 0.409 478 V N 1.252 121.179 119.914 0.022 0.000 2.435 478 V HA 0.621 4.745 4.120 0.006 0.000 0.290 478 V C -0.126 175.981 176.094 0.021 0.000 1.030 478 V CA -0.298 61.970 62.300 -0.052 0.000 0.881 478 V CB 1.361 33.022 31.823 -0.271 0.000 0.983 478 V HN 1.195 nan 8.190 nan 0.000 0.445 479 V N 1.977 121.931 119.914 0.066 0.000 2.864 479 V HA 0.767 4.891 4.120 0.006 0.000 0.314 479 V C -0.636 175.586 176.094 0.214 0.000 1.073 479 V CA -0.749 61.638 62.300 0.145 0.000 0.956 479 V CB 1.991 33.910 31.823 0.161 0.000 1.023 479 V HN 0.921 nan 8.190 nan 0.000 0.435 480 E N 2.447 122.775 120.200 0.214 0.000 2.199 480 E HA 0.438 4.791 4.350 0.006 0.000 0.265 480 E C -0.576 176.147 176.600 0.205 0.000 0.882 480 E CA -0.899 55.621 56.400 0.199 0.000 0.759 480 E CB 1.884 31.645 29.700 0.102 0.000 1.148 480 E HN 0.834 nan 8.360 nan 0.000 0.412 481 R N 4.200 124.829 120.500 0.214 0.000 2.316 481 R HA 0.214 4.558 4.340 0.006 0.000 0.314 481 R C -0.618 175.636 176.300 -0.077 0.000 1.069 481 R CA -0.099 55.958 56.100 -0.071 0.000 0.959 481 R CB 0.597 30.856 30.300 -0.068 0.000 0.987 481 R HN 0.490 nan 8.270 nan 0.000 0.446 482 R N 4.035 124.463 120.500 -0.120 0.000 2.510 482 R HA 0.069 4.413 4.340 0.006 0.000 0.294 482 R C -1.028 175.245 176.300 -0.044 0.000 1.056 482 R CA -0.531 55.538 56.100 -0.051 0.000 0.918 482 R CB 0.728 31.026 30.300 -0.003 0.000 1.187 482 R HN 0.890 nan 8.270 nan 0.000 0.437 483 N N 3.135 121.796 118.700 -0.065 0.000 2.714 483 N HA -0.205 4.539 4.740 0.006 0.000 0.253 483 N C 0.526 175.913 175.510 -0.206 0.000 1.024 483 N CA 1.913 54.925 53.050 -0.064 0.000 0.726 483 N CB -1.002 37.509 38.487 0.040 0.000 0.908 483 N HN 1.096 nan 8.380 nan 0.000 0.542 484 G N -1.986 106.594 108.800 -0.366 0.000 2.184 484 G HA2 -0.316 3.648 3.960 0.006 0.000 0.264 484 G HA3 -0.316 3.648 3.960 0.006 0.000 0.264 484 G C 0.164 174.498 174.900 -0.943 0.000 0.975 484 G CA 0.670 45.381 45.100 -0.648 0.000 0.642 484 G HN 0.505 nan 8.290 nan 0.000 0.536 485 F N -1.169 118.554 119.950 -0.379 0.000 2.575 485 F HA 0.758 5.288 4.527 0.006 0.000 0.330 485 F C 0.110 175.608 175.800 -0.503 0.000 1.056 485 F CA -1.375 56.404 58.000 -0.367 0.000 0.964 485 F CB 1.324 40.175 39.000 -0.249 0.000 1.258 485 F HN -0.043 nan 8.300 nan 0.000 0.484 486 Y N 1.896 122.241 120.300 0.075 0.000 2.328 486 Y HA 0.556 5.109 4.550 0.006 0.000 0.336 486 Y C -0.898 174.998 175.900 -0.005 0.000 0.960 486 Y CA -0.906 57.191 58.100 -0.004 0.000 1.134 486 Y CB 1.279 39.700 38.460 -0.065 0.000 1.166 486 Y HN 0.197 nan 8.280 nan 0.000 0.464 487 L N 4.471 125.768 121.223 0.122 0.000 2.325 487 L HA 0.470 4.814 4.340 0.006 0.000 0.278 487 L C -0.194 176.719 176.870 0.072 0.000 1.023 487 L CA -0.486 54.378 54.840 0.040 0.000 0.811 487 L CB 1.234 43.296 42.059 0.006 0.000 1.249 487 L HN 0.540 nan 8.230 nan 0.000 0.431 488 I N 3.566 124.152 120.570 0.026 0.000 2.529 488 I HA 0.263 4.437 4.170 0.006 0.000 0.284 488 I C 0.107 176.246 176.117 0.035 0.000 1.082 488 I CA -0.054 61.260 61.300 0.023 0.000 1.406 488 I CB 0.411 38.351 38.000 -0.100 0.000 1.405 488 I HN 0.659 nan 8.210 nan 0.000 0.548 489 K N 4.034 124.475 120.400 0.069 0.000 2.532 489 K HA 0.366 4.690 4.320 0.006 0.000 0.265 489 K C -1.112 175.559 176.600 0.118 0.000 0.948 489 K CA -0.826 55.516 56.287 0.090 0.000 0.842 489 K CB 1.707 34.260 32.500 0.088 0.000 1.392 489 K HN 0.449 nan 8.250 nan 0.000 0.436 490 D N 0.442 120.926 120.400 0.141 0.000 2.689 490 D HA -0.128 4.516 4.640 0.006 0.000 0.237 490 D C -1.086 175.308 176.300 0.157 0.000 1.148 490 D CA 1.443 55.542 54.000 0.165 0.000 0.656 490 D CB -1.270 39.694 40.800 0.273 0.000 1.050 490 D HN 0.687 nan 8.370 nan 0.000 0.426 491 T N 0.475 115.126 114.554 0.162 0.000 2.928 491 T HA 0.520 4.873 4.350 0.006 0.000 0.296 491 T C 0.035 174.802 174.700 0.112 0.000 1.000 491 T CA -0.802 61.400 62.100 0.171 0.000 0.989 491 T CB 2.367 71.394 68.868 0.266 0.000 1.005 491 T HN -0.034 nan 8.240 nan 0.000 0.442 492 K N 2.167 122.527 120.400 -0.067 0.000 2.422 492 K HA 0.558 4.882 4.320 0.006 0.000 0.251 492 K C -0.777 175.605 176.600 -0.362 0.000 0.933 492 K CA -0.867 55.263 56.287 -0.262 0.000 0.798 492 K CB 2.428 34.855 32.500 -0.122 0.000 1.238 492 K HN 0.396 nan 8.250 nan 0.000 0.428 493 L N 3.879 124.761 121.223 -0.568 0.000 2.453 493 L HA 0.150 4.493 4.340 0.006 0.000 0.272 493 L C 1.151 177.916 176.870 -0.174 0.000 1.182 493 L CA 0.149 54.767 54.840 -0.371 0.000 0.858 493 L CB 0.243 42.099 42.059 -0.339 0.000 1.120 493 L HN 0.711 nan 8.230 nan 0.000 0.474 494 I N -0.819 119.687 120.570 -0.107 0.000 3.914 494 I HA 0.252 4.426 4.170 0.006 0.000 0.333 494 I C -0.486 175.411 176.117 -0.368 0.000 1.449 494 I CA -0.337 60.837 61.300 -0.211 0.000 1.135 494 I CB -0.015 37.825 38.000 -0.268 0.000 1.073 494 I HN 0.358 nan 8.210 nan 0.000 0.401 495 Y N 0.000 120.255 120.300 -0.075 0.000 2.660 495 Y HA 0.000 4.554 4.550 0.006 0.000 0.201 495 Y CA 0.000 58.074 58.100 -0.043 0.000 1.940 495 Y CB 0.000 38.426 38.460 -0.056 0.000 1.050 495 Y HN 0.000 nan 8.280 nan 0.000 0.758