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 2h6f_1_A DATA FIRST_RESID 55 DATA SEQUENCE FVSLDSPSYV LYRDRAEWAD IDPVPQNDGP NPVVQIIYSD KFRDVYDYFR DATA SEQUENCE AVLQRDERSE RAFKLTRDAI ELNAANYTVW HFRRVLLKSL QKDLHEEMNY DATA SEQUENCE ITAIIEEQPK NYQVWHHRRV LVEWLRDPSQ ELEFIADILN QDAKNYHAWQ DATA SEQUENCE HRQWVIQEFK LWDNELQYVD QLLKEDVRNN SVWNQRYFVI SNTTGYNDRA DATA SEQUENCE VLEREVQYTL EMIKLVPHNE SAWNYLKGIL QDRGLSKYPN LLNQLLDLQP DATA SEQUENCE SHSSPYLIAF LVDIYEDMLE NQCDNKEDIL NKALELCEIL AKEKDTIRKE DATA SEQUENCE YWRYIGRSLQ SKHST 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 55 F HA 0.000 nan 4.527 nan 0.000 0.279 55 F C 0.000 175.818 175.800 0.030 0.000 0.967 55 F CA 0.000 58.014 58.000 0.024 0.000 1.383 55 F CB 0.000 39.012 39.000 0.020 0.000 1.145 56 V N 1.798 121.883 119.914 0.286 0.000 2.483 56 V HA 0.591 4.710 4.120 -0.000 0.000 0.295 56 V C -0.213 176.003 176.094 0.205 0.000 1.035 56 V CA -0.083 62.332 62.300 0.192 0.000 0.896 56 V CB 1.622 33.540 31.823 0.159 0.000 0.986 56 V HN 0.417 nan 8.190 nan 0.000 0.447 57 S N 4.453 120.236 115.700 0.139 0.000 2.652 57 S HA 0.400 4.870 4.470 -0.000 0.000 0.270 57 S C 1.034 175.587 174.600 -0.079 0.000 1.243 57 S CA -0.480 57.751 58.200 0.052 0.000 0.999 57 S CB 1.202 64.411 63.200 0.016 0.000 0.973 57 S HN 0.748 nan 8.310 nan 0.000 0.544 58 L N 1.556 122.595 121.223 -0.307 0.000 2.191 58 L HA -0.081 4.259 4.340 -0.000 0.000 0.212 58 L C 0.980 177.556 176.870 -0.489 0.000 1.103 58 L CA 1.363 55.746 54.840 -0.761 0.000 0.769 58 L CB -0.314 41.458 42.059 -0.479 0.000 0.908 58 L HN 0.661 nan 8.230 nan 0.000 0.438 59 D N -1.826 118.450 120.400 -0.207 0.000 2.369 59 D HA 0.031 4.670 4.640 -0.000 0.000 0.211 59 D C 0.612 176.893 176.300 -0.031 0.000 1.077 59 D CA 0.052 53.992 54.000 -0.100 0.000 0.842 59 D CB 0.313 41.078 40.800 -0.057 0.000 0.947 59 D HN 0.012 nan 8.370 nan 0.000 0.509 60 S N 2.204 117.902 115.700 -0.003 0.000 2.562 60 S HA 0.050 4.519 4.470 -0.000 0.000 0.281 60 S C -1.193 173.452 174.600 0.075 0.000 1.333 60 S CA -0.914 57.316 58.200 0.050 0.000 1.052 60 S CB 1.111 64.362 63.200 0.085 0.000 0.884 60 S HN 0.174 nan 8.310 nan 0.000 0.506 61 P HA -0.104 nan 4.420 nan 0.000 0.219 61 P C 0.873 178.207 177.300 0.056 0.000 1.146 61 P CA 1.071 64.200 63.100 0.048 0.000 0.808 61 P CB -0.026 31.691 31.700 0.028 0.000 0.779 62 S N -2.840 112.894 115.700 0.057 0.000 2.597 62 S HA 0.028 4.498 4.470 -0.000 0.000 0.224 62 S C 0.493 175.118 174.600 0.042 0.000 0.955 62 S CA -0.868 57.352 58.200 0.033 0.000 0.933 62 S CB -1.251 61.952 63.200 0.005 0.000 0.788 62 S HN 0.017 nan 8.310 nan 0.000 0.488 63 Y N 2.187 122.468 120.300 -0.031 0.000 2.610 63 Y HA 0.385 4.935 4.550 -0.000 0.000 0.332 63 Y C -0.379 175.480 175.900 -0.068 0.000 1.201 63 Y CA -0.012 58.058 58.100 -0.049 0.000 1.465 63 Y CB 0.511 38.951 38.460 -0.033 0.000 1.283 63 Y HN 0.090 nan 8.280 nan 0.000 0.563 64 V N 7.707 127.136 119.914 -0.809 0.000 2.588 64 V HA 0.265 4.385 4.120 -0.000 0.000 0.304 64 V C -0.261 175.290 176.094 -0.904 0.000 1.042 64 V CA -1.318 60.615 62.300 -0.613 0.000 0.877 64 V CB 1.696 33.283 31.823 -0.393 0.000 0.996 64 V HN 0.675 nan 8.190 nan 0.000 0.425 65 L N 3.443 124.383 121.223 -0.472 0.000 2.483 65 L HA 0.092 4.432 4.340 -0.000 0.000 0.276 65 L C 1.096 177.716 176.870 -0.417 0.000 1.213 65 L CA 0.147 54.807 54.840 -0.300 0.000 0.843 65 L CB 0.040 42.064 42.059 -0.058 0.000 1.107 65 L HN 0.679 nan 8.230 nan 0.000 0.487 66 Y N 1.458 121.464 120.300 -0.490 0.000 2.274 66 Y HA -0.226 4.324 4.550 -0.000 0.000 0.290 66 Y C 2.432 177.904 175.900 -0.713 0.000 1.145 66 Y CA 1.512 59.112 58.100 -0.833 0.000 1.203 66 Y CB -0.354 37.266 38.460 -1.401 0.000 0.984 66 Y HN 0.551 nan 8.280 nan 0.000 0.533 67 R N -0.325 120.054 120.500 -0.202 0.000 2.285 67 R HA -0.081 4.259 4.340 -0.000 0.000 0.213 67 R C 0.327 176.631 176.300 0.006 0.000 1.068 67 R CA 1.687 57.821 56.100 0.058 0.000 1.004 67 R CB -0.221 30.198 30.300 0.198 0.000 0.873 67 R HN 0.187 nan 8.270 nan 0.000 0.467 68 D N 0.521 120.868 120.400 -0.088 0.000 2.398 68 D HA 0.080 4.720 4.640 -0.000 0.000 0.210 68 D C -0.184 176.065 176.300 -0.086 0.000 1.094 68 D CA 0.041 53.999 54.000 -0.069 0.000 0.839 68 D CB 0.396 41.145 40.800 -0.085 0.000 0.963 68 D HN 0.191 nan 8.370 nan 0.000 0.506 69 R N 0.773 121.203 120.500 -0.116 0.000 2.234 69 R HA 0.449 4.789 4.340 -0.000 0.000 0.324 69 R C 1.056 177.388 176.300 0.053 0.000 1.054 69 R CA -0.216 55.851 56.100 -0.056 0.000 0.912 69 R CB 1.391 31.648 30.300 -0.072 0.000 1.030 69 R HN -0.113 nan 8.270 nan 0.000 0.455 70 A N 3.739 126.575 122.820 0.026 0.000 1.940 70 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 70 A C 1.755 179.362 177.584 0.038 0.000 1.176 70 A CA 1.569 53.626 52.037 0.032 0.000 0.631 70 A CB -0.259 18.746 19.000 0.007 0.000 0.814 70 A HN 0.856 nan 8.150 nan 0.000 0.446 71 E N -1.869 118.349 120.200 0.030 0.000 2.516 71 E HA -0.171 4.179 4.350 -0.000 0.000 0.199 71 E C 0.765 177.266 176.600 -0.165 0.000 1.069 71 E CA 0.608 56.970 56.400 -0.064 0.000 0.876 71 E CB -0.309 29.336 29.700 -0.091 0.000 0.843 71 E HN 0.866 nan 8.360 nan 0.000 0.530 72 W N -0.093 121.198 121.300 -0.016 0.000 2.870 72 W HA 0.509 5.169 4.660 -0.000 0.000 0.358 72 W C 2.004 178.572 176.519 0.081 0.000 1.043 72 W CA 0.143 57.502 57.345 0.023 0.000 1.692 72 W CB 0.659 30.073 29.460 -0.076 0.000 1.100 72 W HN 0.126 nan 8.180 nan 0.000 0.557 73 A N 0.716 123.666 122.820 0.216 0.000 2.070 73 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 73 A C 1.804 179.477 177.584 0.148 0.000 1.159 73 A CA 1.988 54.129 52.037 0.173 0.000 0.656 73 A CB -0.662 18.397 19.000 0.099 0.000 0.800 73 A HN 0.445 nan 8.150 nan 0.000 0.453 74 D N -1.115 119.351 120.400 0.110 0.000 2.363 74 D HA 0.014 4.654 4.640 -0.000 0.000 0.220 74 D C 0.595 176.953 176.300 0.096 0.000 0.994 74 D CA 0.295 54.338 54.000 0.072 0.000 0.890 74 D CB 0.019 40.830 40.800 0.018 0.000 0.906 74 D HN 0.490 nan 8.370 nan 0.000 0.530 75 I N 1.221 121.901 120.570 0.183 0.000 2.465 75 I HA 0.151 4.321 4.170 -0.000 0.000 0.291 75 I C -1.206 175.022 176.117 0.186 0.000 1.014 75 I CA -0.813 60.597 61.300 0.184 0.000 1.093 75 I CB 2.044 40.196 38.000 0.253 0.000 1.267 75 I HN -0.291 nan 8.210 nan 0.000 0.431 76 D N 9.211 129.645 120.400 0.057 0.000 2.304 76 D HA 0.300 4.940 4.640 -0.000 0.000 0.250 76 D C -2.237 173.944 176.300 -0.199 0.000 1.107 76 D CA -0.808 53.173 54.000 -0.031 0.000 0.885 76 D CB 1.159 41.941 40.800 -0.030 0.000 1.192 76 D HN 0.362 nan 8.370 nan 0.000 0.436 77 P HA 0.079 nan 4.420 nan 0.000 0.274 77 P C -0.529 176.578 177.300 -0.322 0.000 1.231 77 P CA -0.403 62.294 63.100 -0.671 0.000 0.790 77 P CB 1.010 32.203 31.700 -0.845 0.000 0.951 78 V N 4.433 124.180 119.914 -0.279 0.000 2.313 78 V HA 0.250 4.370 4.120 -0.000 0.000 0.278 78 V C -2.118 173.903 176.094 -0.122 0.000 1.017 78 V CA -1.942 60.260 62.300 -0.163 0.000 0.823 78 V CB 1.056 32.791 31.823 -0.146 0.000 1.010 78 V HN 0.528 nan 8.190 nan 0.000 0.443 79 P HA 0.114 nan 4.420 nan 0.000 0.272 79 P C -0.556 176.730 177.300 -0.023 0.000 1.223 79 P CA -0.207 62.867 63.100 -0.043 0.000 0.784 79 P CB 0.511 32.197 31.700 -0.023 0.000 0.923 80 Q N 2.268 122.068 119.800 0.001 0.000 2.288 80 Q HA 0.134 4.474 4.340 -0.000 0.000 0.258 80 Q C -0.466 175.551 176.000 0.030 0.000 0.957 80 Q CA -0.414 55.400 55.803 0.018 0.000 0.919 80 Q CB 0.120 28.879 28.738 0.034 0.000 1.185 80 Q HN 0.231 nan 8.270 nan 0.000 0.408 81 N N 3.684 122.397 118.700 0.020 0.000 2.500 81 N HA 0.073 4.813 4.740 -0.000 0.000 0.236 81 N C -0.841 174.685 175.510 0.028 0.000 1.022 81 N CA -0.217 52.845 53.050 0.020 0.000 0.935 81 N CB 0.952 39.444 38.487 0.008 0.000 1.147 81 N HN 0.532 nan 8.380 nan 0.000 0.512 82 D N 2.678 123.099 120.400 0.036 0.000 2.339 82 D HA 0.213 4.853 4.640 -0.000 0.000 0.217 82 D C 0.720 177.032 176.300 0.021 0.000 1.050 82 D CA 0.698 54.718 54.000 0.034 0.000 0.856 82 D CB -0.071 40.755 40.800 0.044 0.000 0.922 82 D HN 0.782 nan 8.370 nan 0.000 0.518 83 G N 1.647 110.457 108.800 0.017 0.000 2.707 83 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.686 83 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.686 83 G C -1.765 173.141 174.900 0.010 0.000 1.315 83 G CA -0.314 44.793 45.100 0.011 0.000 0.832 83 G HN -0.066 nan 8.290 nan 0.000 0.573 84 P HA 0.007 nan 4.420 nan 0.000 0.219 84 P C 0.371 177.673 177.300 0.003 0.000 1.150 84 P CA 1.023 64.126 63.100 0.005 0.000 0.814 84 P CB 0.140 31.842 31.700 0.004 0.000 0.787 85 N N 0.839 119.541 118.700 0.002 0.000 2.904 85 N HA 0.291 5.031 4.740 -0.000 0.000 0.257 85 N C -2.504 173.004 175.510 -0.003 0.000 1.363 85 N CA -1.139 51.910 53.050 -0.001 0.000 0.856 85 N CB 0.495 38.981 38.487 -0.002 0.000 1.166 85 N HN 0.152 nan 8.380 nan 0.000 0.499 86 P HA 0.016 nan 4.420 nan 0.000 0.267 86 P C -0.091 177.201 177.300 -0.014 0.000 1.200 86 P CA -0.189 62.908 63.100 -0.006 0.000 0.772 86 P CB 0.765 32.460 31.700 -0.007 0.000 0.855 87 V N -0.753 119.152 119.914 -0.015 0.000 3.001 87 V HA 0.503 4.623 4.120 -0.000 0.000 0.314 87 V C 0.456 176.533 176.094 -0.029 0.000 1.099 87 V CA -0.947 61.341 62.300 -0.020 0.000 0.989 87 V CB 1.570 33.385 31.823 -0.013 0.000 1.040 87 V HN 0.622 nan 8.190 nan 0.000 0.434 88 V N -1.273 118.618 119.914 -0.037 0.000 5.257 88 V HA -0.250 3.870 4.120 -0.000 0.000 0.265 88 V C 0.313 176.361 176.094 -0.077 0.000 0.646 88 V CA 1.704 63.974 62.300 -0.051 0.000 0.650 88 V CB -2.451 29.351 31.823 -0.035 0.000 0.424 88 V HN 1.503 nan 8.190 nan 0.000 0.862 89 Q N 0.729 120.474 119.800 -0.091 0.000 2.307 89 Q HA 0.592 4.932 4.340 -0.000 0.000 0.259 89 Q C 0.060 175.914 176.000 -0.243 0.000 0.998 89 Q CA -0.656 55.066 55.803 -0.135 0.000 0.923 89 Q CB 0.854 29.535 28.738 -0.094 0.000 1.196 89 Q HN 0.856 nan 8.270 nan 0.000 0.416 90 I N 4.880 125.196 120.570 -0.423 0.000 2.371 90 I HA 0.088 4.258 4.170 -0.000 0.000 0.290 90 I C 0.135 175.751 176.117 -0.834 0.000 1.028 90 I CA -0.601 60.318 61.300 -0.634 0.000 1.345 90 I CB 0.912 38.426 38.000 -0.810 0.000 1.407 90 I HN 0.568 nan 8.210 nan 0.000 0.501 91 I N 7.983 128.261 120.570 -0.487 0.000 2.270 91 I HA 0.076 4.246 4.170 -0.000 0.000 0.300 91 I C 0.139 176.079 176.117 -0.295 0.000 1.186 91 I CA -0.165 60.941 61.300 -0.323 0.000 1.431 91 I CB -1.553 36.347 38.000 -0.167 0.000 1.485 91 I HN 0.397 nan 8.210 nan 0.000 0.650 92 Y N 2.809 123.032 120.300 -0.129 0.000 2.550 92 Y HA 0.062 4.612 4.550 -0.000 0.000 0.343 92 Y C 1.646 177.525 175.900 -0.035 0.000 1.245 92 Y CA -0.154 57.848 58.100 -0.163 0.000 1.462 92 Y CB 0.368 38.781 38.460 -0.079 0.000 1.340 92 Y HN 0.571 nan 8.280 nan 0.000 0.604 93 S N -0.234 115.574 115.700 0.180 0.000 2.614 93 S HA 0.016 4.486 4.470 -0.000 0.000 0.265 93 S C 0.735 175.464 174.600 0.215 0.000 1.303 93 S CA -0.374 57.922 58.200 0.159 0.000 1.000 93 S CB 1.139 64.427 63.200 0.147 0.000 0.935 93 S HN 0.802 nan 8.310 nan 0.000 0.551 94 D N 0.677 121.174 120.400 0.162 0.000 2.117 94 D HA -0.101 4.539 4.640 -0.000 0.000 0.197 94 D C 1.715 178.127 176.300 0.187 0.000 0.987 94 D CA 1.566 55.662 54.000 0.159 0.000 0.829 94 D CB -0.146 40.727 40.800 0.120 0.000 0.961 94 D HN 0.677 nan 8.370 nan 0.000 0.460 95 K N -0.961 119.554 120.400 0.192 0.000 2.097 95 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 95 K C 2.068 178.792 176.600 0.207 0.000 1.049 95 K CA 0.839 57.247 56.287 0.202 0.000 0.933 95 K CB -0.292 32.298 32.500 0.149 0.000 0.717 95 K HN 0.192 nan 8.250 nan 0.000 0.442 96 F N 1.738 121.746 119.950 0.097 0.000 2.084 96 F HA -0.163 4.364 4.527 -0.000 0.000 0.296 96 F C 2.573 178.419 175.800 0.075 0.000 1.111 96 F CA 1.339 59.401 58.000 0.103 0.000 1.224 96 F CB 0.024 39.089 39.000 0.109 0.000 0.991 96 F HN -0.158 nan 8.300 nan 0.000 0.471 97 R N 0.266 120.969 120.500 0.339 0.000 2.096 97 R HA -0.216 4.124 4.340 -0.000 0.000 0.235 97 R C 1.976 178.333 176.300 0.095 0.000 1.127 97 R CA 2.071 58.262 56.100 0.153 0.000 0.968 97 R CB -0.692 29.705 30.300 0.163 0.000 0.861 97 R HN 0.441 nan 8.270 nan 0.000 0.440 98 D N -0.581 119.893 120.400 0.124 0.000 2.084 98 D HA -0.150 4.490 4.640 -0.000 0.000 0.194 98 D C 1.826 178.163 176.300 0.061 0.000 0.990 98 D CA 1.607 55.691 54.000 0.140 0.000 0.826 98 D CB 0.064 40.966 40.800 0.170 0.000 0.971 98 D HN 0.061 nan 8.370 nan 0.000 0.453 99 V N -0.332 119.534 119.914 -0.080 0.000 2.295 99 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 99 V C 1.993 177.803 176.094 -0.473 0.000 1.049 99 V CA 1.704 63.765 62.300 -0.399 0.000 1.024 99 V CB -0.764 30.781 31.823 -0.463 0.000 0.648 99 V HN 0.340 nan 8.190 nan 0.000 0.447 100 Y N 0.053 120.163 120.300 -0.317 0.000 2.439 100 Y HA -0.141 4.409 4.550 -0.000 0.000 0.292 100 Y C 2.364 178.186 175.900 -0.130 0.000 1.130 100 Y CA 1.328 59.283 58.100 -0.242 0.000 1.254 100 Y CB -0.215 38.023 38.460 -0.369 0.000 1.000 100 Y HN 0.309 nan 8.280 nan 0.000 0.554 101 D N -1.278 119.101 120.400 -0.035 0.000 2.144 101 D HA -0.170 4.470 4.640 -0.000 0.000 0.200 101 D C 1.577 177.713 176.300 -0.272 0.000 0.978 101 D CA 1.418 55.343 54.000 -0.124 0.000 0.833 101 D CB -0.303 40.419 40.800 -0.129 0.000 0.961 101 D HN 0.348 nan 8.370 nan 0.000 0.470 102 Y N -0.806 119.348 120.300 -0.244 0.000 2.420 102 Y HA -0.013 4.537 4.550 -0.000 0.000 0.292 102 Y C 1.957 177.688 175.900 -0.282 0.000 1.119 102 Y CA 0.213 58.126 58.100 -0.312 0.000 1.229 102 Y CB -0.237 37.843 38.460 -0.634 0.000 1.026 102 Y HN -0.077 nan 8.280 nan 0.000 0.554 103 F N 0.970 120.725 119.950 -0.326 0.000 2.146 103 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 103 F C 2.191 177.845 175.800 -0.243 0.000 1.096 103 F CA 1.476 59.280 58.000 -0.328 0.000 1.275 103 F CB -0.304 38.399 39.000 -0.495 0.000 1.008 103 F HN -0.196 nan 8.300 nan 0.000 0.480 104 R N 0.077 120.414 120.500 -0.272 0.000 2.120 104 R HA -0.119 4.220 4.340 -0.000 0.000 0.234 104 R C 2.426 178.525 176.300 -0.335 0.000 1.123 104 R CA 1.070 56.980 56.100 -0.316 0.000 0.975 104 R CB -0.704 29.520 30.300 -0.126 0.000 0.866 104 R HN 0.420 nan 8.270 nan 0.000 0.446 105 A N 0.801 123.461 122.820 -0.268 0.000 1.873 105 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 105 A C 2.331 179.816 177.584 -0.165 0.000 1.186 105 A CA 1.684 53.609 52.037 -0.187 0.000 0.616 105 A CB -0.674 18.237 19.000 -0.149 0.000 0.823 105 A HN 0.239 nan 8.150 nan 0.000 0.442 106 V N -2.123 117.692 119.914 -0.164 0.000 2.515 106 V HA -0.145 3.975 4.120 -0.000 0.000 0.250 106 V C 2.294 178.160 176.094 -0.379 0.000 1.058 106 V CA 1.873 64.102 62.300 -0.118 0.000 1.064 106 V CB -0.996 30.873 31.823 0.075 0.000 0.675 106 V HN 0.329 nan 8.190 nan 0.000 0.461 107 L N 0.623 121.384 121.223 -0.770 0.000 2.027 107 L HA -0.118 4.222 4.340 -0.000 0.000 0.206 107 L C 2.736 179.331 176.870 -0.459 0.000 1.074 107 L CA 2.552 56.817 54.840 -0.958 0.000 0.745 107 L CB -0.851 40.510 42.059 -1.164 0.000 0.898 107 L HN 0.530 nan 8.230 nan 0.000 0.433 108 Q N -0.609 118.990 119.800 -0.334 0.000 2.124 108 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 108 Q C 1.976 177.905 176.000 -0.118 0.000 0.977 108 Q CA 1.643 57.334 55.803 -0.188 0.000 0.850 108 Q CB 0.008 28.654 28.738 -0.155 0.000 0.901 108 Q HN 0.488 nan 8.270 nan 0.000 0.429 109 R N 0.191 120.628 120.500 -0.106 0.000 2.317 109 R HA 0.022 4.362 4.340 -0.000 0.000 0.208 109 R C -0.169 176.129 176.300 -0.004 0.000 0.914 109 R CA 0.564 56.639 56.100 -0.042 0.000 1.060 109 R CB 0.220 30.508 30.300 -0.021 0.000 1.015 109 R HN 0.242 nan 8.270 nan 0.000 0.498 110 D N 2.299 122.690 120.400 -0.016 0.000 2.697 110 D HA -0.212 4.428 4.640 -0.000 0.000 0.238 110 D C -0.742 175.666 176.300 0.181 0.000 1.152 110 D CA 0.630 54.698 54.000 0.114 0.000 0.666 110 D CB -0.700 40.164 40.800 0.107 0.000 1.037 110 D HN 0.362 nan 8.370 nan 0.000 0.423 111 E N 1.008 121.325 120.200 0.195 0.000 2.070 111 E HA 0.054 4.404 4.350 -0.000 0.000 0.282 111 E C -0.051 176.680 176.600 0.219 0.000 1.104 111 E CA -0.574 55.925 56.400 0.164 0.000 0.876 111 E CB 0.394 30.164 29.700 0.117 0.000 1.055 111 E HN 0.115 nan 8.360 nan 0.000 0.401 112 R N 3.208 123.772 120.500 0.106 0.000 3.266 112 R HA 0.129 4.469 4.340 -0.000 0.000 0.224 112 R C -0.362 175.933 176.300 -0.007 0.000 1.525 112 R CA -0.152 55.957 56.100 0.016 0.000 1.364 112 R CB -0.281 30.006 30.300 -0.022 0.000 1.276 112 R HN 0.424 nan 8.270 nan 0.000 0.660 113 S N -1.413 114.301 115.700 0.022 0.000 2.671 113 S HA 0.269 4.739 4.470 -0.000 0.000 0.299 113 S C 0.907 175.519 174.600 0.020 0.000 1.116 113 S CA -0.848 57.348 58.200 -0.007 0.000 0.912 113 S CB 2.418 65.599 63.200 -0.032 0.000 1.130 113 S HN 0.254 nan 8.310 nan 0.000 0.501 114 E N 1.395 121.587 120.200 -0.013 0.000 2.106 114 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 114 E C 2.109 178.759 176.600 0.084 0.000 0.984 114 E CA 1.912 58.326 56.400 0.024 0.000 0.806 114 E CB -0.267 29.414 29.700 -0.033 0.000 0.750 114 E HN 0.749 nan 8.360 nan 0.000 0.458 115 R N 0.022 120.528 120.500 0.011 0.000 2.092 115 R HA 0.060 4.400 4.340 -0.000 0.000 0.231 115 R C 2.268 178.763 176.300 0.325 0.000 1.119 115 R CA 1.334 57.472 56.100 0.064 0.000 0.970 115 R CB -0.612 29.478 30.300 -0.349 0.000 0.864 115 R HN 0.131 nan 8.270 nan 0.000 0.440 116 A N 1.068 124.048 122.820 0.266 0.000 1.930 116 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 116 A C 1.977 179.749 177.584 0.312 0.000 1.175 116 A CA 0.984 53.261 52.037 0.400 0.000 0.627 116 A CB -0.667 18.565 19.000 0.386 0.000 0.815 116 A HN 0.459 nan 8.150 nan 0.000 0.443 117 F N 0.903 120.893 119.950 0.065 0.000 2.102 117 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 117 F C 2.116 177.888 175.800 -0.046 0.000 1.105 117 F CA 2.085 60.069 58.000 -0.026 0.000 1.239 117 F CB -0.205 38.746 39.000 -0.082 0.000 0.991 117 F HN 0.119 nan 8.300 nan 0.000 0.474 118 K N -0.188 120.187 120.400 -0.041 0.000 2.097 118 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 118 K C 1.974 178.512 176.600 -0.102 0.000 1.049 118 K CA 1.422 57.612 56.287 -0.161 0.000 0.933 118 K CB -0.591 31.880 32.500 -0.049 0.000 0.717 118 K HN 0.285 nan 8.250 nan 0.000 0.442 119 L N 1.627 122.881 121.223 0.052 0.000 2.046 119 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 119 L C 2.332 179.063 176.870 -0.232 0.000 1.077 119 L CA 2.218 57.019 54.840 -0.066 0.000 0.747 119 L CB -1.059 40.961 42.059 -0.065 0.000 0.896 119 L HN 0.299 nan 8.230 nan 0.000 0.432 120 T N -2.746 111.682 114.554 -0.211 0.000 2.881 120 T HA -0.274 4.076 4.350 -0.000 0.000 0.270 120 T C 2.064 176.474 174.700 -0.483 0.000 1.068 120 T CA 1.371 63.262 62.100 -0.348 0.000 1.131 120 T CB -0.629 68.080 68.868 -0.264 0.000 0.871 120 T HN 0.500 nan 8.240 nan 0.000 0.479 121 R N 1.255 121.474 120.500 -0.468 0.000 2.081 121 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 121 R C 1.739 177.881 176.300 -0.263 0.000 1.131 121 R CA 1.976 57.836 56.100 -0.401 0.000 0.960 121 R CB -0.399 29.655 30.300 -0.410 0.000 0.856 121 R HN 0.356 nan 8.270 nan 0.000 0.436 122 D N 0.242 120.503 120.400 -0.231 0.000 2.149 122 D HA -0.064 4.576 4.640 -0.000 0.000 0.201 122 D C 1.728 177.836 176.300 -0.320 0.000 0.972 122 D CA 1.320 55.208 54.000 -0.187 0.000 0.835 122 D CB -0.167 40.605 40.800 -0.046 0.000 0.966 122 D HN 0.390 nan 8.370 nan 0.000 0.476 123 A N 0.732 123.250 122.820 -0.503 0.000 1.933 123 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 123 A C 2.323 179.640 177.584 -0.445 0.000 1.175 123 A CA 0.794 52.388 52.037 -0.737 0.000 0.628 123 A CB -0.629 17.711 19.000 -1.099 0.000 0.814 123 A HN 0.179 nan 8.150 nan 0.000 0.444 124 I N -0.735 119.569 120.570 -0.444 0.000 2.315 124 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 124 I C 2.518 178.548 176.117 -0.144 0.000 1.117 124 I CA 1.625 62.703 61.300 -0.369 0.000 1.404 124 I CB -0.213 37.435 38.000 -0.586 0.000 1.071 124 I HN 0.548 nan 8.210 nan 0.000 0.419 125 E N 1.373 121.496 120.200 -0.128 0.000 2.110 125 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 125 E C 2.313 178.907 176.600 -0.011 0.000 0.988 125 E CA 1.088 57.456 56.400 -0.053 0.000 0.804 125 E CB 0.013 29.674 29.700 -0.064 0.000 0.745 125 E HN 0.457 nan 8.360 nan 0.000 0.458 126 L N 0.053 121.259 121.223 -0.029 0.000 2.093 126 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 126 L C 0.929 177.932 176.870 0.221 0.000 1.085 126 L CA 0.690 55.585 54.840 0.091 0.000 0.755 126 L CB 0.004 42.028 42.059 -0.059 0.000 0.904 126 L HN 0.126 nan 8.230 nan 0.000 0.435 127 N N -0.968 117.816 118.700 0.139 0.000 2.793 127 N HA 0.227 4.966 4.740 -0.000 0.000 0.251 127 N C 0.122 175.703 175.510 0.118 0.000 1.308 127 N CA 0.183 53.334 53.050 0.168 0.000 0.781 127 N CB 1.221 39.830 38.487 0.204 0.000 1.439 127 N HN 0.023 nan 8.380 nan 0.000 0.562 128 A N 1.865 124.774 122.820 0.149 0.000 2.216 128 A HA 0.174 4.494 4.320 -0.000 0.000 0.214 128 A C 1.670 179.496 177.584 0.404 0.000 1.160 128 A CA 1.400 53.603 52.037 0.276 0.000 0.725 128 A CB -0.215 18.935 19.000 0.251 0.000 0.784 128 A HN 0.637 nan 8.150 nan 0.000 0.472 129 A N -0.379 122.599 122.820 0.264 0.000 2.275 129 A HA 0.102 4.422 4.320 -0.000 0.000 0.212 129 A C 0.952 178.704 177.584 0.279 0.000 1.201 129 A CA -0.146 52.054 52.037 0.273 0.000 0.843 129 A CB -0.343 18.782 19.000 0.208 0.000 0.873 129 A HN 0.393 nan 8.150 nan 0.000 0.492 130 N N 1.032 119.850 118.700 0.197 0.000 2.421 130 N HA 0.061 4.801 4.740 -0.000 0.000 0.260 130 N C 0.665 176.245 175.510 0.116 0.000 1.173 130 N CA -0.200 52.861 53.050 0.019 0.000 0.960 130 N CB 0.147 38.587 38.487 -0.078 0.000 1.273 130 N HN 0.533 nan 8.380 nan 0.000 0.497 131 Y N 1.865 122.332 120.300 0.279 0.000 2.421 131 Y HA -0.006 4.544 4.550 -0.000 0.000 0.292 131 Y C 1.769 177.871 175.900 0.337 0.000 1.136 131 Y CA 0.611 58.914 58.100 0.339 0.000 1.255 131 Y CB -0.721 37.866 38.460 0.211 0.000 0.991 131 Y HN 0.204 nan 8.280 nan 0.000 0.552 132 T N 0.420 114.834 114.554 -0.234 0.000 2.777 132 T HA -0.128 4.222 4.350 -0.000 0.000 0.266 132 T C 2.051 176.913 174.700 0.270 0.000 1.040 132 T CA 1.650 63.790 62.100 0.065 0.000 1.141 132 T CB -0.609 68.234 68.868 -0.041 0.000 0.868 132 T HN 0.284 nan 8.240 nan 0.000 0.444 133 V N -0.134 119.780 119.914 -0.001 0.000 2.343 133 V HA -0.172 3.948 4.120 -0.000 0.000 0.247 133 V C 2.071 178.191 176.094 0.043 0.000 1.051 133 V CA 1.427 63.606 62.300 -0.200 0.000 1.036 133 V CB -0.732 30.662 31.823 -0.716 0.000 0.654 133 V HN 0.597 nan 8.190 nan 0.000 0.451 134 W N -0.699 120.663 121.300 0.104 0.000 2.358 134 W HA -0.163 4.497 4.660 -0.000 0.000 0.303 134 W C 2.659 179.333 176.519 0.259 0.000 1.208 134 W CA 1.635 59.050 57.345 0.117 0.000 1.274 134 W CB -0.482 29.042 29.460 0.106 0.000 1.138 134 W HN 0.312 nan 8.180 nan 0.000 0.515 135 H N -0.830 118.538 119.070 0.495 0.000 2.321 135 H HA -0.228 4.328 4.556 -0.000 0.000 0.300 135 H C 2.040 177.627 175.328 0.432 0.000 1.087 135 H CA 1.997 58.309 56.048 0.439 0.000 1.319 135 H CB -0.786 29.217 29.762 0.401 0.000 1.379 135 H HN 0.153 nan 8.280 nan 0.000 0.501 136 F N 1.965 122.194 119.950 0.465 0.000 2.171 136 F HA -0.100 4.427 4.527 -0.000 0.000 0.300 136 F C 2.986 178.953 175.800 0.278 0.000 1.090 136 F CA 1.539 59.761 58.000 0.370 0.000 1.293 136 F CB -0.425 38.813 39.000 0.397 0.000 1.013 136 F HN 0.062 nan 8.300 nan 0.000 0.486 137 R N 0.197 120.851 120.500 0.256 0.000 2.096 137 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 137 R C 2.409 178.869 176.300 0.266 0.000 1.127 137 R CA 1.466 57.674 56.100 0.179 0.000 0.968 137 R CB -0.198 30.154 30.300 0.087 0.000 0.861 137 R HN 0.236 nan 8.270 nan 0.000 0.440 138 R N -0.295 120.393 120.500 0.313 0.000 2.115 138 R HA -0.057 4.283 4.340 -0.000 0.000 0.230 138 R C 2.229 178.664 176.300 0.224 0.000 1.111 138 R CA 1.250 57.569 56.100 0.365 0.000 0.976 138 R CB -0.132 30.354 30.300 0.310 0.000 0.870 138 R HN 0.118 nan 8.270 nan 0.000 0.445 139 V N 1.534 121.473 119.914 0.041 0.000 2.407 139 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 139 V C 2.247 178.270 176.094 -0.118 0.000 1.055 139 V CA 1.591 63.867 62.300 -0.041 0.000 1.049 139 V CB -0.340 31.454 31.823 -0.048 0.000 0.662 139 V HN 0.285 nan 8.190 nan 0.000 0.455 140 L N -0.981 120.131 121.223 -0.185 0.000 2.109 140 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 140 L C 2.383 179.149 176.870 -0.174 0.000 1.086 140 L CA 1.198 55.924 54.840 -0.191 0.000 0.760 140 L CB -0.512 41.476 42.059 -0.118 0.000 0.910 140 L HN 0.286 nan 8.230 nan 0.000 0.437 141 L N 0.042 121.242 121.223 -0.039 0.000 2.042 141 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 141 L C 2.729 179.504 176.870 -0.159 0.000 1.076 141 L CA 1.553 56.352 54.840 -0.068 0.000 0.749 141 L CB -0.427 41.781 42.059 0.247 0.000 0.893 141 L HN 0.276 nan 8.230 nan 0.000 0.432 142 K N -0.451 119.847 120.400 -0.170 0.000 2.021 142 K HA -0.102 4.218 4.320 -0.000 0.000 0.205 142 K C 2.276 178.753 176.600 -0.205 0.000 1.047 142 K CA 1.380 57.503 56.287 -0.273 0.000 0.943 142 K CB 0.075 32.386 32.500 -0.314 0.000 0.725 142 K HN 0.081 nan 8.250 nan 0.000 0.439 143 S N 1.274 116.875 115.700 -0.164 0.000 2.370 143 S HA -0.101 4.368 4.470 -0.000 0.000 0.226 143 S C 1.655 176.164 174.600 -0.152 0.000 1.033 143 S CA 1.190 59.307 58.200 -0.138 0.000 1.011 143 S CB -0.136 62.993 63.200 -0.118 0.000 0.852 143 S HN 0.288 nan 8.310 nan 0.000 0.457 144 L N 0.761 121.866 121.223 -0.197 0.000 2.592 144 L HA 0.175 4.515 4.340 -0.000 0.000 0.227 144 L C 0.237 176.982 176.870 -0.209 0.000 1.127 144 L CA 0.099 54.810 54.840 -0.215 0.000 0.884 144 L CB -0.440 41.435 42.059 -0.308 0.000 1.065 144 L HN 0.263 nan 8.230 nan 0.000 0.457 145 Q N 0.612 120.292 119.800 -0.200 0.000 2.451 145 Q HA -0.166 4.174 4.340 -0.000 0.000 0.305 145 Q C -0.405 175.491 176.000 -0.174 0.000 1.345 145 Q CA 0.464 56.162 55.803 -0.175 0.000 0.854 145 Q CB -1.013 27.643 28.738 -0.136 0.000 1.162 145 Q HN 0.310 nan 8.270 nan 0.000 0.440 146 K N 1.239 121.505 120.400 -0.223 0.000 2.319 146 K HA 0.068 4.388 4.320 -0.000 0.000 0.265 146 K C 0.224 176.760 176.600 -0.106 0.000 1.000 146 K CA -0.286 55.869 56.287 -0.220 0.000 0.943 146 K CB 0.401 32.673 32.500 -0.380 0.000 0.950 146 K HN 0.150 nan 8.250 nan 0.000 0.485 147 D N 2.887 123.253 120.400 -0.058 0.000 2.363 147 D HA -0.033 4.607 4.640 -0.000 0.000 0.263 147 D C 0.985 177.296 176.300 0.018 0.000 1.258 147 D CA 0.098 54.097 54.000 -0.001 0.000 0.907 147 D CB 0.543 41.366 40.800 0.038 0.000 1.107 147 D HN 0.343 nan 8.370 nan 0.000 0.495 148 L N 3.938 125.145 121.223 -0.028 0.000 2.275 148 L HA -0.142 4.198 4.340 -0.000 0.000 0.215 148 L C 2.047 178.872 176.870 -0.076 0.000 1.119 148 L CA 0.528 55.347 54.840 -0.035 0.000 0.790 148 L CB -0.329 41.695 42.059 -0.059 0.000 0.919 148 L HN 0.523 nan 8.230 nan 0.000 0.443 149 H N -0.589 118.513 119.070 0.054 0.000 2.428 149 H HA -0.118 4.438 4.556 -0.000 0.000 0.296 149 H C 2.053 177.410 175.328 0.047 0.000 1.062 149 H CA 1.164 57.234 56.048 0.036 0.000 1.350 149 H CB 0.285 30.061 29.762 0.022 0.000 1.403 149 H HN 0.296 nan 8.280 nan 0.000 0.533 150 E N 1.169 121.468 120.200 0.166 0.000 2.106 150 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 150 E C 2.182 178.881 176.600 0.164 0.000 0.984 150 E CA 1.003 57.487 56.400 0.139 0.000 0.806 150 E CB 0.184 29.952 29.700 0.114 0.000 0.750 150 E HN 0.265 nan 8.360 nan 0.000 0.458 151 E N -0.638 119.666 120.200 0.173 0.000 2.150 151 E HA -0.121 4.228 4.350 -0.000 0.000 0.193 151 E C 1.728 178.458 176.600 0.216 0.000 0.985 151 E CA 1.055 57.607 56.400 0.254 0.000 0.814 151 E CB -0.093 29.766 29.700 0.265 0.000 0.752 151 E HN 0.222 nan 8.360 nan 0.000 0.466 152 M N 0.621 120.282 119.600 0.102 0.000 2.159 152 M HA -0.103 4.376 4.480 -0.000 0.000 0.263 152 M C 1.501 177.789 176.300 -0.019 0.000 1.063 152 M CA 1.134 56.438 55.300 0.006 0.000 1.110 152 M CB -0.945 31.656 32.600 0.002 0.000 1.374 152 M HN 0.158 nan 8.290 nan 0.000 0.411 153 N N -0.353 118.378 118.700 0.052 0.000 2.166 153 N HA -0.189 4.551 4.740 -0.000 0.000 0.186 153 N C 1.639 177.184 175.510 0.059 0.000 1.019 153 N CA 1.098 54.169 53.050 0.036 0.000 0.856 153 N CB -0.673 37.858 38.487 0.074 0.000 0.993 153 N HN 0.412 nan 8.380 nan 0.000 0.426 154 Y N 1.302 121.606 120.300 0.007 0.000 2.133 154 Y HA -0.079 4.471 4.550 -0.000 0.000 0.287 154 Y C 2.232 178.131 175.900 -0.002 0.000 1.134 154 Y CA 0.977 59.089 58.100 0.019 0.000 1.133 154 Y CB -0.590 37.907 38.460 0.061 0.000 0.987 154 Y HN -0.091 nan 8.280 nan 0.000 0.502 155 I N 0.114 120.603 120.570 -0.134 0.000 2.454 155 I HA -0.236 3.934 4.170 -0.000 0.000 0.254 155 I C 2.136 178.009 176.117 -0.407 0.000 1.156 155 I CA 1.846 62.968 61.300 -0.296 0.000 1.433 155 I CB -0.803 37.127 38.000 -0.116 0.000 1.082 155 I HN 0.307 nan 8.210 nan 0.000 0.432 156 T N 0.559 114.881 114.554 -0.386 0.000 2.708 156 T HA -0.152 4.198 4.350 -0.000 0.000 0.266 156 T C 1.970 176.561 174.700 -0.182 0.000 1.037 156 T CA 1.532 63.357 62.100 -0.458 0.000 1.146 156 T CB -0.515 68.140 68.868 -0.355 0.000 0.865 156 T HN 0.494 nan 8.240 nan 0.000 0.435 157 A N 1.399 124.123 122.820 -0.160 0.000 1.898 157 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 157 A C 2.226 179.716 177.584 -0.157 0.000 1.181 157 A CA 1.028 53.001 52.037 -0.106 0.000 0.620 157 A CB -0.595 18.360 19.000 -0.074 0.000 0.819 157 A HN 0.384 nan 8.150 nan 0.000 0.442 158 I N 0.108 120.502 120.570 -0.295 0.000 2.179 158 I HA -0.212 3.958 4.170 -0.000 0.000 0.242 158 I C 2.413 178.405 176.117 -0.208 0.000 1.088 158 I CA 1.269 62.405 61.300 -0.273 0.000 1.357 158 I CB -1.156 36.613 38.000 -0.386 0.000 1.051 158 I HN 0.308 nan 8.210 nan 0.000 0.409 159 I N 0.467 120.874 120.570 -0.272 0.000 2.286 159 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 159 I C 2.450 178.494 176.117 -0.121 0.000 1.115 159 I CA 1.022 62.140 61.300 -0.303 0.000 1.392 159 I CB -0.366 37.341 38.000 -0.488 0.000 1.065 159 I HN 0.224 nan 8.210 nan 0.000 0.418 160 E N 0.907 121.085 120.200 -0.036 0.000 2.160 160 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 160 E C 1.966 178.554 176.600 -0.020 0.000 0.991 160 E CA 1.329 57.724 56.400 -0.007 0.000 0.810 160 E CB -0.128 29.585 29.700 0.022 0.000 0.742 160 E HN 0.618 nan 8.360 nan 0.000 0.466 161 E N 0.177 120.355 120.200 -0.037 0.000 2.122 161 E HA -0.043 4.307 4.350 -0.000 0.000 0.190 161 E C 0.467 177.060 176.600 -0.012 0.000 0.977 161 E CA 0.488 56.874 56.400 -0.023 0.000 0.820 161 E CB 0.252 29.934 29.700 -0.029 0.000 0.770 161 E HN 0.159 nan 8.360 nan 0.000 0.462 162 Q N 0.374 120.156 119.800 -0.030 0.000 3.300 162 Q HA 0.133 4.473 4.340 -0.000 0.000 0.271 162 Q C -2.192 173.797 176.000 -0.018 0.000 0.926 162 Q CA -1.183 54.614 55.803 -0.009 0.000 0.788 162 Q CB 1.493 30.232 28.738 0.001 0.000 1.385 162 Q HN 0.108 nan 8.270 nan 0.000 0.424 163 P HA -0.112 nan 4.420 nan 0.000 0.230 163 P C 0.271 177.758 177.300 0.312 0.000 1.158 163 P CA 0.828 64.037 63.100 0.182 0.000 0.769 163 P CB 0.367 32.168 31.700 0.169 0.000 0.807 164 K N -0.439 120.035 120.400 0.124 0.000 2.440 164 K HA 0.113 4.433 4.320 -0.000 0.000 0.206 164 K C 0.715 177.158 176.600 -0.261 0.000 1.025 164 K CA -0.330 55.984 56.287 0.046 0.000 1.135 164 K CB 0.147 32.721 32.500 0.123 0.000 0.856 164 K HN 0.026 nan 8.250 nan 0.000 0.502 165 N N 0.408 118.992 118.700 -0.193 0.000 2.472 165 N HA 0.030 4.770 4.740 -0.000 0.000 0.277 165 N C 0.361 175.729 175.510 -0.236 0.000 1.081 165 N CA 0.088 53.048 53.050 -0.149 0.000 0.973 165 N CB 0.658 39.123 38.487 -0.036 0.000 1.105 165 N HN 0.006 nan 8.380 nan 0.000 0.470 166 Y N 2.279 122.509 120.300 -0.117 0.000 2.200 166 Y HA -0.149 4.401 4.550 -0.000 0.000 0.290 166 Y C 2.128 178.018 175.900 -0.018 0.000 1.137 166 Y CA 1.208 59.292 58.100 -0.025 0.000 1.163 166 Y CB 0.204 38.695 38.460 0.052 0.000 0.988 166 Y HN 0.574 nan 8.280 nan 0.000 0.518 167 Q N -0.198 119.640 119.800 0.064 0.000 2.084 167 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 167 Q C 2.538 178.198 176.000 -0.567 0.000 0.978 167 Q CA 1.956 57.634 55.803 -0.208 0.000 0.844 167 Q CB -0.856 27.705 28.738 -0.296 0.000 0.898 167 Q HN 0.545 nan 8.270 nan 0.000 0.426 168 V N -3.083 116.491 119.914 -0.567 0.000 2.427 168 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 168 V C 1.601 177.382 176.094 -0.522 0.000 1.051 168 V CA 1.469 63.337 62.300 -0.720 0.000 1.048 168 V CB -1.039 30.447 31.823 -0.562 0.000 0.666 168 V HN 0.357 nan 8.190 nan 0.000 0.456 169 W N 0.165 121.301 121.300 -0.274 0.000 2.418 169 W HA 0.015 4.675 4.660 -0.000 0.000 0.292 169 W C 2.679 179.101 176.519 -0.163 0.000 1.213 169 W CA 1.498 58.711 57.345 -0.220 0.000 1.283 169 W CB -0.528 28.857 29.460 -0.124 0.000 1.119 169 W HN 0.418 nan 8.180 nan 0.000 0.542 170 H N -1.611 117.467 119.070 0.014 0.000 2.389 170 H HA -0.194 4.362 4.556 -0.000 0.000 0.299 170 H C 2.056 177.293 175.328 -0.152 0.000 1.081 170 H CA 2.370 58.386 56.048 -0.053 0.000 1.345 170 H CB -0.434 29.309 29.762 -0.032 0.000 1.393 170 H HN 0.154 nan 8.280 nan 0.000 0.520 171 H N 0.210 119.039 119.070 -0.402 0.000 2.353 171 H HA -0.067 4.489 4.556 -0.000 0.000 0.300 171 H C 2.608 177.690 175.328 -0.410 0.000 1.090 171 H CA 2.005 57.781 56.048 -0.453 0.000 1.327 171 H CB -0.061 29.364 29.762 -0.562 0.000 1.383 171 H HN 0.247 nan 8.280 nan 0.000 0.508 172 R N 0.237 120.545 120.500 -0.320 0.000 2.081 172 R HA -0.160 4.180 4.340 -0.000 0.000 0.235 172 R C 2.558 178.749 176.300 -0.181 0.000 1.131 172 R CA 1.707 57.631 56.100 -0.294 0.000 0.960 172 R CB -0.182 29.897 30.300 -0.368 0.000 0.856 172 R HN 0.325 nan 8.270 nan 0.000 0.436 173 R N 0.054 120.466 120.500 -0.147 0.000 2.091 173 R HA -0.109 4.231 4.340 -0.000 0.000 0.238 173 R C 2.010 178.070 176.300 -0.400 0.000 1.136 173 R CA 1.750 57.715 56.100 -0.224 0.000 0.959 173 R CB -0.266 29.720 30.300 -0.523 0.000 0.856 173 R HN 0.133 nan 8.270 nan 0.000 0.437 174 V N 1.475 121.000 119.914 -0.649 0.000 2.343 174 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 174 V C 2.381 177.953 176.094 -0.870 0.000 1.051 174 V CA 1.790 63.581 62.300 -0.849 0.000 1.036 174 V CB -0.402 30.764 31.823 -1.095 0.000 0.654 174 V HN 0.351 nan 8.190 nan 0.000 0.451 175 L N -0.550 120.273 121.223 -0.666 0.000 2.046 175 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 175 L C 2.475 179.292 176.870 -0.087 0.000 1.077 175 L CA 1.157 55.779 54.840 -0.364 0.000 0.747 175 L CB -0.733 41.156 42.059 -0.284 0.000 0.896 175 L HN 0.199 nan 8.230 nan 0.000 0.432 176 V N -0.132 119.778 119.914 -0.006 0.000 2.407 176 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 176 V C 2.353 178.627 176.094 0.299 0.000 1.055 176 V CA 1.733 64.130 62.300 0.162 0.000 1.049 176 V CB -0.487 31.533 31.823 0.329 0.000 0.662 176 V HN 0.455 nan 8.190 nan 0.000 0.455 177 E N -1.055 119.314 120.200 0.282 0.000 2.072 177 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 177 E C 2.127 178.926 176.600 0.333 0.000 0.985 177 E CA 1.453 58.052 56.400 0.331 0.000 0.801 177 E CB -0.163 29.646 29.700 0.183 0.000 0.750 177 E HN 0.644 nan 8.360 nan 0.000 0.452 178 W N 0.641 121.982 121.300 0.068 0.000 2.388 178 W HA -0.048 4.612 4.660 -0.000 0.000 0.294 178 W C 1.899 178.428 176.519 0.017 0.000 1.212 178 W CA 0.691 58.047 57.345 0.019 0.000 1.271 178 W CB -0.648 28.791 29.460 -0.035 0.000 1.126 178 W HN 0.102 nan 8.180 nan 0.000 0.535 179 L N -0.091 121.280 121.223 0.246 0.000 2.446 179 L HA 0.078 4.418 4.340 -0.000 0.000 0.219 179 L C 0.916 177.877 176.870 0.152 0.000 1.116 179 L CA 0.270 55.184 54.840 0.122 0.000 0.844 179 L CB -0.388 41.679 42.059 0.014 0.000 0.970 179 L HN -0.207 nan 8.230 nan 0.000 0.457 180 R N 1.006 121.647 120.500 0.235 0.000 3.516 180 R HA -0.204 4.136 4.340 -0.000 0.000 0.271 180 R C -0.460 175.955 176.300 0.191 0.000 1.098 180 R CA 0.693 56.994 56.100 0.334 0.000 0.732 180 R CB -2.501 27.956 30.300 0.261 0.000 1.152 180 R HN 0.387 nan 8.270 nan 0.000 0.455 181 D N -0.093 120.317 120.400 0.017 0.000 2.440 181 D HA 0.305 4.945 4.640 -0.000 0.000 0.252 181 D C -1.646 174.469 176.300 -0.307 0.000 1.180 181 D CA -1.923 52.012 54.000 -0.107 0.000 0.894 181 D CB 1.242 42.063 40.800 0.035 0.000 1.111 181 D HN -0.045 nan 8.370 nan 0.000 0.544 182 P HA 0.050 nan 4.420 nan 0.000 0.268 182 P C 0.895 178.008 177.300 -0.313 0.000 1.329 182 P CA 0.001 62.715 63.100 -0.643 0.000 0.899 182 P CB 0.306 31.250 31.700 -1.261 0.000 1.378 183 S N 0.180 115.758 115.700 -0.203 0.000 2.440 183 S HA -0.206 4.264 4.470 -0.000 0.000 0.240 183 S C 1.800 176.354 174.600 -0.075 0.000 1.014 183 S CA 1.133 59.264 58.200 -0.116 0.000 0.980 183 S CB -0.901 62.255 63.200 -0.073 0.000 0.775 183 S HN 0.267 nan 8.310 nan 0.000 0.499 184 Q N -0.406 119.359 119.800 -0.058 0.000 2.352 184 Q HA 0.161 4.501 4.340 -0.000 0.000 0.212 184 Q C 1.614 177.638 176.000 0.041 0.000 0.888 184 Q CA -0.013 55.784 55.803 -0.011 0.000 0.934 184 Q CB 0.217 28.948 28.738 -0.013 0.000 1.093 184 Q HN 0.478 nan 8.270 nan 0.000 0.523 185 E N 1.327 121.538 120.200 0.017 0.000 2.023 185 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 185 E C 2.017 178.675 176.600 0.097 0.000 1.003 185 E CA 1.076 57.544 56.400 0.114 0.000 0.809 185 E CB -0.319 29.409 29.700 0.047 0.000 0.755 185 E HN 0.350 nan 8.360 nan 0.000 0.449 186 L N 0.764 121.966 121.223 -0.034 0.000 2.079 186 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 186 L C 2.666 179.458 176.870 -0.130 0.000 1.081 186 L CA 1.445 56.212 54.840 -0.122 0.000 0.752 186 L CB -0.433 41.520 42.059 -0.177 0.000 0.896 186 L HN 0.206 nan 8.230 nan 0.000 0.433 187 E N 0.110 120.278 120.200 -0.054 0.000 2.072 187 E HA -0.244 4.106 4.350 -0.000 0.000 0.190 187 E C 2.165 178.769 176.600 0.006 0.000 0.982 187 E CA 1.028 57.407 56.400 -0.036 0.000 0.803 187 E CB -0.077 29.622 29.700 -0.002 0.000 0.755 187 E HN 0.360 nan 8.360 nan 0.000 0.453 188 F N 1.546 121.465 119.950 -0.050 0.000 2.075 188 F HA -0.152 4.375 4.527 -0.000 0.000 0.297 188 F C 1.925 177.718 175.800 -0.012 0.000 1.113 188 F CA 1.520 59.500 58.000 -0.032 0.000 1.218 188 F CB -0.315 38.669 39.000 -0.027 0.000 0.984 188 F HN -0.010 nan 8.300 nan 0.000 0.472 189 I N 0.567 121.037 120.570 -0.167 0.000 2.264 189 I HA -0.316 3.854 4.170 -0.000 0.000 0.248 189 I C 2.697 178.624 176.117 -0.317 0.000 1.111 189 I CA 1.236 62.388 61.300 -0.248 0.000 1.382 189 I CB -1.040 36.923 38.000 -0.060 0.000 1.060 189 I HN 0.278 nan 8.210 nan 0.000 0.418 190 A N 0.363 123.028 122.820 -0.258 0.000 1.933 190 A HA -0.304 4.016 4.320 -0.000 0.000 0.218 190 A C 1.982 179.485 177.584 -0.134 0.000 1.175 190 A CA 2.348 54.281 52.037 -0.173 0.000 0.628 190 A CB -0.692 18.212 19.000 -0.161 0.000 0.814 190 A HN 0.475 nan 8.150 nan 0.000 0.444 191 D N -0.494 119.790 120.400 -0.193 0.000 2.117 191 D HA -0.119 4.521 4.640 -0.000 0.000 0.198 191 D C 1.738 177.916 176.300 -0.205 0.000 0.982 191 D CA 1.089 54.989 54.000 -0.167 0.000 0.828 191 D CB -0.074 40.632 40.800 -0.157 0.000 0.967 191 D HN 0.283 nan 8.370 nan 0.000 0.464 192 I N 0.559 120.926 120.570 -0.339 0.000 2.226 192 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 192 I C 2.283 178.306 176.117 -0.156 0.000 1.100 192 I CA 0.896 62.044 61.300 -0.252 0.000 1.374 192 I CB -0.994 36.847 38.000 -0.264 0.000 1.057 192 I HN 0.230 nan 8.210 nan 0.000 0.413 193 L N 0.430 121.534 121.223 -0.198 0.000 2.362 193 L HA -0.166 4.174 4.340 -0.000 0.000 0.219 193 L C 2.030 178.861 176.870 -0.065 0.000 1.134 193 L CA 0.797 55.535 54.840 -0.169 0.000 0.807 193 L CB -0.664 41.221 42.059 -0.289 0.000 0.927 193 L HN 0.302 nan 8.230 nan 0.000 0.447 194 N N -0.111 118.555 118.700 -0.056 0.000 2.396 194 N HA -0.154 4.586 4.740 -0.000 0.000 0.180 194 N C 1.810 177.311 175.510 -0.016 0.000 1.028 194 N CA 0.967 54.004 53.050 -0.022 0.000 0.893 194 N CB 0.222 38.697 38.487 -0.021 0.000 0.967 194 N HN 0.360 nan 8.380 nan 0.000 0.440 195 Q N -1.471 118.313 119.800 -0.027 0.000 2.259 195 Q HA 0.076 4.416 4.340 -0.000 0.000 0.201 195 Q C -0.518 175.486 176.000 0.008 0.000 0.938 195 Q CA 0.640 56.437 55.803 -0.010 0.000 0.872 195 Q CB 0.564 29.291 28.738 -0.017 0.000 0.971 195 Q HN 0.189 nan 8.270 nan 0.000 0.494 196 D N -0.925 119.479 120.400 0.007 0.000 2.323 196 D HA 0.263 4.903 4.640 -0.000 0.000 0.242 196 D C -0.370 175.957 176.300 0.045 0.000 1.347 196 D CA -0.250 53.771 54.000 0.036 0.000 0.988 196 D CB 1.112 41.941 40.800 0.048 0.000 1.314 196 D HN 0.065 nan 8.370 nan 0.000 0.564 197 A N 3.549 126.415 122.820 0.078 0.000 2.225 197 A HA -0.068 4.251 4.320 -0.000 0.000 0.215 197 A C 1.332 179.117 177.584 0.335 0.000 1.164 197 A CA 0.917 53.042 52.037 0.148 0.000 0.710 197 A CB -0.005 19.076 19.000 0.134 0.000 0.780 197 A HN 0.473 nan 8.150 nan 0.000 0.473 198 K N -0.144 120.412 120.400 0.260 0.000 2.469 198 K HA 0.088 4.408 4.320 -0.000 0.000 0.204 198 K C 0.035 176.813 176.600 0.296 0.000 1.047 198 K CA -0.432 56.052 56.287 0.328 0.000 1.072 198 K CB 0.245 32.859 32.500 0.190 0.000 0.863 198 K HN 0.301 nan 8.250 nan 0.000 0.530 199 N N 1.482 120.293 118.700 0.184 0.000 2.417 199 N HA -0.124 4.616 4.740 -0.000 0.000 0.272 199 N C 0.500 176.077 175.510 0.113 0.000 1.304 199 N CA 0.482 53.597 53.050 0.109 0.000 0.906 199 N CB 0.274 38.775 38.487 0.023 0.000 1.135 199 N HN 0.189 nan 8.380 nan 0.000 0.483 200 Y N 4.800 125.070 120.300 -0.049 0.000 2.181 200 Y HA -0.231 4.319 4.550 -0.000 0.000 0.288 200 Y C 2.121 177.825 175.900 -0.327 0.000 1.146 200 Y CA 1.718 59.726 58.100 -0.153 0.000 1.164 200 Y CB 0.021 38.301 38.460 -0.300 0.000 0.982 200 Y HN 0.711 nan 8.280 nan 0.000 0.515 201 H N -1.213 117.721 119.070 -0.227 0.000 2.387 201 H HA -0.104 4.452 4.556 -0.000 0.000 0.299 201 H C 2.313 176.955 175.328 -1.144 0.000 1.090 201 H CA 1.181 56.808 56.048 -0.702 0.000 1.332 201 H CB -0.611 28.520 29.762 -1.052 0.000 1.386 201 H HN 0.488 nan 8.280 nan 0.000 0.516 202 A N 0.819 123.090 122.820 -0.915 0.000 1.873 202 A HA -0.162 4.157 4.320 -0.000 0.000 0.215 202 A C 2.282 179.564 177.584 -0.503 0.000 1.186 202 A CA 1.174 52.676 52.037 -0.891 0.000 0.616 202 A CB -1.149 17.543 19.000 -0.513 0.000 0.823 202 A HN 0.426 nan 8.150 nan 0.000 0.442 203 W N -0.324 120.776 121.300 -0.332 0.000 2.363 203 W HA -0.136 4.524 4.660 -0.000 0.000 0.296 203 W C 2.657 178.985 176.519 -0.317 0.000 1.212 203 W CA 1.388 58.562 57.345 -0.285 0.000 1.260 203 W CB -0.121 29.141 29.460 -0.329 0.000 1.131 203 W HN 0.485 nan 8.180 nan 0.000 0.530 204 Q N -0.499 119.208 119.800 -0.155 0.000 2.084 204 Q HA -0.290 4.050 4.340 -0.000 0.000 0.202 204 Q C 2.076 178.085 176.000 0.016 0.000 0.978 204 Q CA 1.993 57.721 55.803 -0.126 0.000 0.844 204 Q CB -0.347 28.318 28.738 -0.122 0.000 0.898 204 Q HN 0.381 nan 8.270 nan 0.000 0.426 205 H N 0.010 119.021 119.070 -0.099 0.000 2.387 205 H HA -0.045 4.511 4.556 -0.000 0.000 0.299 205 H C 2.083 177.525 175.328 0.191 0.000 1.090 205 H CA 1.895 58.018 56.048 0.124 0.000 1.332 205 H CB 0.132 29.970 29.762 0.127 0.000 1.386 205 H HN 0.101 nan 8.280 nan 0.000 0.516 206 R N 0.052 120.599 120.500 0.079 0.000 2.081 206 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 206 R C 2.266 178.547 176.300 -0.032 0.000 1.131 206 R CA 1.862 57.966 56.100 0.007 0.000 0.960 206 R CB 0.013 30.294 30.300 -0.030 0.000 0.856 206 R HN 0.530 nan 8.270 nan 0.000 0.436 207 Q N -1.058 118.694 119.800 -0.080 0.000 2.119 207 Q HA -0.226 4.114 4.340 -0.000 0.000 0.201 207 Q C 1.734 177.744 176.000 0.016 0.000 0.972 207 Q CA 1.644 57.309 55.803 -0.230 0.000 0.847 207 Q CB -0.256 28.090 28.738 -0.654 0.000 0.903 207 Q HN 0.468 nan 8.270 nan 0.000 0.433 208 W N 1.012 122.257 121.300 -0.092 0.000 2.355 208 W HA -0.195 4.465 4.660 -0.000 0.000 0.309 208 W C 1.841 178.342 176.519 -0.030 0.000 1.206 208 W CA 1.294 58.615 57.345 -0.040 0.000 1.284 208 W CB -0.468 28.953 29.460 -0.065 0.000 1.145 208 W HN -0.184 nan 8.180 nan 0.000 0.502 209 V N 1.574 121.240 119.914 -0.413 0.000 2.287 209 V HA -0.348 3.772 4.120 -0.000 0.000 0.248 209 V C 2.333 178.205 176.094 -0.369 0.000 1.053 209 V CA 2.299 64.264 62.300 -0.558 0.000 1.027 209 V CB -0.985 30.648 31.823 -0.316 0.000 0.646 209 V HN 0.243 nan 8.190 nan 0.000 0.447 210 I N -0.432 119.935 120.570 -0.339 0.000 2.226 210 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 210 I C 2.645 178.325 176.117 -0.729 0.000 1.100 210 I CA 2.014 62.993 61.300 -0.536 0.000 1.374 210 I CB -0.325 37.349 38.000 -0.543 0.000 1.057 210 I HN 0.382 nan 8.210 nan 0.000 0.413 211 Q N 0.748 120.290 119.800 -0.430 0.000 2.083 211 Q HA -0.261 4.079 4.340 -0.000 0.000 0.198 211 Q C 2.083 177.985 176.000 -0.163 0.000 0.969 211 Q CA 1.622 57.345 55.803 -0.134 0.000 0.838 211 Q CB 0.080 28.938 28.738 0.199 0.000 0.900 211 Q HN 0.304 nan 8.270 nan 0.000 0.436 212 E N -0.431 119.531 120.200 -0.396 0.000 2.106 212 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 212 E C 0.552 176.740 176.600 -0.687 0.000 0.984 212 E CA 1.290 57.338 56.400 -0.587 0.000 0.806 212 E CB -0.032 29.040 29.700 -1.046 0.000 0.750 212 E HN 0.442 nan 8.360 nan 0.000 0.458 213 F N 0.447 120.181 119.950 -0.359 0.000 2.639 213 F HA 0.371 4.898 4.527 -0.000 0.000 0.302 213 F C -0.084 175.607 175.800 -0.183 0.000 1.097 213 F CA -0.276 57.578 58.000 -0.242 0.000 1.294 213 F CB 0.212 39.051 39.000 -0.268 0.000 1.027 213 F HN -0.208 nan 8.300 nan 0.000 0.550 214 K N 1.266 121.616 120.400 -0.084 0.000 3.257 214 K HA -0.199 4.121 4.320 -0.000 0.000 0.270 214 K C -0.507 176.032 176.600 -0.102 0.000 0.984 214 K CA 0.276 56.552 56.287 -0.017 0.000 0.739 214 K CB -1.925 30.668 32.500 0.156 0.000 1.351 214 K HN 0.367 nan 8.250 nan 0.000 0.463 215 L N 0.128 121.132 121.223 -0.365 0.000 2.828 215 L HA 0.192 4.532 4.340 -0.000 0.000 0.233 215 L C 0.858 177.561 176.870 -0.279 0.000 1.250 215 L CA -0.514 54.187 54.840 -0.231 0.000 1.125 215 L CB -0.268 41.669 42.059 -0.202 0.000 1.432 215 L HN 0.340 nan 8.230 nan 0.000 0.444 216 W N -0.847 120.445 121.300 -0.012 0.000 2.640 216 W HA 0.021 4.681 4.660 -0.000 0.000 0.268 216 W C 1.788 178.294 176.519 -0.021 0.000 1.263 216 W CA -0.218 57.114 57.345 -0.022 0.000 1.344 216 W CB 0.013 29.436 29.460 -0.063 0.000 1.093 216 W HN 0.328 nan 8.180 nan 0.000 0.603 217 D N 0.696 121.206 120.400 0.184 0.000 2.200 217 D HA -0.241 4.399 4.640 -0.000 0.000 0.192 217 D C 0.786 177.127 176.300 0.070 0.000 1.008 217 D CA 1.683 55.743 54.000 0.100 0.000 0.872 217 D CB -0.611 40.225 40.800 0.061 0.000 0.923 217 D HN 0.369 nan 8.370 nan 0.000 0.447 218 N N -0.994 117.742 118.700 0.059 0.000 2.177 218 N HA 0.048 4.788 4.740 -0.000 0.000 0.218 218 N C 0.936 176.500 175.510 0.089 0.000 1.182 218 N CA -0.123 52.959 53.050 0.053 0.000 0.882 218 N CB 0.826 39.328 38.487 0.025 0.000 1.052 218 N HN -0.061 nan 8.380 nan 0.000 0.519 219 E N 0.914 121.186 120.200 0.119 0.000 2.152 219 E HA -0.021 4.329 4.350 -0.000 0.000 0.192 219 E C 1.549 178.266 176.600 0.195 0.000 0.983 219 E CA 0.623 57.135 56.400 0.187 0.000 0.818 219 E CB 0.027 29.858 29.700 0.218 0.000 0.758 219 E HN 0.231 nan 8.360 nan 0.000 0.467 220 L N 0.668 121.961 121.223 0.116 0.000 2.141 220 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 220 L C 1.900 178.775 176.870 0.008 0.000 1.094 220 L CA 1.725 56.588 54.840 0.038 0.000 0.763 220 L CB -0.391 41.658 42.059 -0.017 0.000 0.908 220 L HN 0.167 nan 8.230 nan 0.000 0.437 221 Q N -2.096 117.728 119.800 0.041 0.000 2.119 221 Q HA -0.254 4.086 4.340 -0.000 0.000 0.201 221 Q C 2.081 178.122 176.000 0.067 0.000 0.972 221 Q CA 1.908 57.727 55.803 0.027 0.000 0.847 221 Q CB -0.453 28.310 28.738 0.042 0.000 0.903 221 Q HN 0.568 nan 8.270 nan 0.000 0.433 222 Y N 0.963 121.264 120.300 0.000 0.000 2.181 222 Y HA -0.221 4.329 4.550 -0.000 0.000 0.288 222 Y C 2.081 177.996 175.900 0.024 0.000 1.146 222 Y CA 0.987 59.099 58.100 0.020 0.000 1.164 222 Y CB -0.297 38.192 38.460 0.049 0.000 0.982 222 Y HN -0.157 nan 8.280 nan 0.000 0.515 223 V N 0.558 120.475 119.914 0.005 0.000 2.287 223 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 223 V C 2.063 178.020 176.094 -0.230 0.000 1.053 223 V CA 2.297 64.520 62.300 -0.129 0.000 1.027 223 V CB -0.651 31.121 31.823 -0.085 0.000 0.646 223 V HN 0.383 nan 8.190 nan 0.000 0.447 224 D N -0.704 119.582 120.400 -0.191 0.000 2.144 224 D HA -0.211 4.429 4.640 -0.000 0.000 0.199 224 D C 2.151 178.356 176.300 -0.158 0.000 0.984 224 D CA 1.478 55.358 54.000 -0.201 0.000 0.834 224 D CB -0.202 40.492 40.800 -0.177 0.000 0.955 224 D HN 0.585 nan 8.370 nan 0.000 0.465 225 Q N 0.254 119.964 119.800 -0.151 0.000 2.050 225 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 225 Q C 2.297 178.194 176.000 -0.172 0.000 0.980 225 Q CA 0.866 56.588 55.803 -0.135 0.000 0.840 225 Q CB -0.058 28.613 28.738 -0.112 0.000 0.898 225 Q HN 0.272 nan 8.270 nan 0.000 0.424 226 L N 0.380 121.442 121.223 -0.269 0.000 2.141 226 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 226 L C 2.352 179.124 176.870 -0.163 0.000 1.094 226 L CA 0.548 55.254 54.840 -0.222 0.000 0.763 226 L CB -0.277 41.624 42.059 -0.264 0.000 0.908 226 L HN 0.337 nan 8.230 nan 0.000 0.437 227 L N -0.075 121.023 121.223 -0.208 0.000 2.217 227 L HA -0.190 4.150 4.340 -0.000 0.000 0.211 227 L C 2.655 179.468 176.870 -0.096 0.000 1.107 227 L CA 1.043 55.758 54.840 -0.208 0.000 0.783 227 L CB -0.359 41.503 42.059 -0.328 0.000 0.919 227 L HN 0.265 nan 8.230 nan 0.000 0.442 228 K N 0.528 120.880 120.400 -0.079 0.000 2.097 228 K HA -0.179 4.141 4.320 -0.000 0.000 0.205 228 K C 1.848 178.431 176.600 -0.028 0.000 1.050 228 K CA 1.274 57.539 56.287 -0.037 0.000 0.938 228 K CB 0.132 32.611 32.500 -0.035 0.000 0.718 228 K HN 0.308 nan 8.250 nan 0.000 0.442 229 E N -0.117 120.058 120.200 -0.041 0.000 2.072 229 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 229 E C -0.034 176.563 176.600 -0.006 0.000 0.985 229 E CA 0.895 57.281 56.400 -0.023 0.000 0.801 229 E CB 0.226 29.906 29.700 -0.033 0.000 0.750 229 E HN 0.158 nan 8.360 nan 0.000 0.452 230 D N -0.513 119.882 120.400 -0.008 0.000 2.319 230 D HA 0.004 4.644 4.640 -0.000 0.000 0.237 230 D C -0.117 176.204 176.300 0.034 0.000 1.353 230 D CA -0.172 53.841 54.000 0.022 0.000 0.992 230 D CB 1.440 42.261 40.800 0.034 0.000 1.368 230 D HN -0.100 nan 8.370 nan 0.000 0.564 231 V N 4.545 124.494 119.914 0.060 0.000 3.241 231 V HA -0.027 4.093 4.120 -0.000 0.000 0.269 231 V C 1.581 177.852 176.094 0.294 0.000 1.151 231 V CA 1.446 63.828 62.300 0.137 0.000 1.158 231 V CB -0.335 31.565 31.823 0.129 0.000 0.764 231 V HN 0.396 nan 8.190 nan 0.000 0.508 232 R N 0.390 120.997 120.500 0.179 0.000 2.334 232 R HA 0.143 4.482 4.340 -0.000 0.000 0.216 232 R C 0.668 177.070 176.300 0.171 0.000 0.905 232 R CA -0.162 56.036 56.100 0.164 0.000 1.064 232 R CB -0.164 30.191 30.300 0.091 0.000 1.046 232 R HN 0.339 nan 8.270 nan 0.000 0.508 233 N N 1.719 120.520 118.700 0.170 0.000 2.421 233 N HA -0.054 4.686 4.740 -0.000 0.000 0.260 233 N C 0.386 176.001 175.510 0.175 0.000 1.173 233 N CA 0.194 53.316 53.050 0.121 0.000 0.960 233 N CB 0.558 39.081 38.487 0.061 0.000 1.273 233 N HN 0.026 nan 8.380 nan 0.000 0.497 234 N N 1.672 120.460 118.700 0.147 0.000 2.289 234 N HA -0.095 4.645 4.740 -0.000 0.000 0.184 234 N C 1.067 176.581 175.510 0.008 0.000 1.016 234 N CA 1.186 54.320 53.050 0.140 0.000 0.872 234 N CB 0.249 38.773 38.487 0.062 0.000 0.973 234 N HN 0.370 nan 8.380 nan 0.000 0.433 235 S N -1.079 114.534 115.700 -0.144 0.000 2.402 235 S HA -0.053 4.416 4.470 -0.000 0.000 0.229 235 S C 1.901 176.037 174.600 -0.773 0.000 1.021 235 S CA 0.838 58.729 58.200 -0.516 0.000 0.974 235 S CB -0.101 62.701 63.200 -0.663 0.000 0.800 235 S HN 0.183 nan 8.310 nan 0.000 0.484 236 V N -0.332 119.290 119.914 -0.486 0.000 2.488 236 V HA -0.081 4.039 4.120 -0.000 0.000 0.246 236 V C 1.790 177.672 176.094 -0.353 0.000 1.046 236 V CA 1.087 63.094 62.300 -0.487 0.000 1.053 236 V CB -0.748 30.879 31.823 -0.326 0.000 0.679 236 V HN 0.565 nan 8.190 nan 0.000 0.458 237 W N 0.668 121.836 121.300 -0.220 0.000 2.388 237 W HA -0.140 4.520 4.660 -0.000 0.000 0.294 237 W C 2.500 178.978 176.519 -0.068 0.000 1.212 237 W CA 1.614 58.847 57.345 -0.186 0.000 1.271 237 W CB -0.487 28.888 29.460 -0.142 0.000 1.126 237 W HN 0.302 nan 8.180 nan 0.000 0.535 238 N N 0.277 119.039 118.700 0.102 0.000 2.188 238 N HA -0.238 4.502 4.740 -0.000 0.000 0.184 238 N C 1.715 177.297 175.510 0.120 0.000 1.018 238 N CA 1.671 54.781 53.050 0.100 0.000 0.858 238 N CB -0.328 38.118 38.487 -0.068 0.000 0.989 238 N HN 0.032 nan 8.380 nan 0.000 0.426 239 Q N 0.580 120.322 119.800 -0.096 0.000 2.167 239 Q HA -0.024 4.316 4.340 -0.000 0.000 0.202 239 Q C 2.072 178.207 176.000 0.226 0.000 0.970 239 Q CA 1.237 57.064 55.803 0.040 0.000 0.855 239 Q CB -0.179 28.461 28.738 -0.163 0.000 0.911 239 Q HN 0.337 nan 8.270 nan 0.000 0.438 240 R N -1.280 119.284 120.500 0.106 0.000 2.073 240 R HA -0.209 4.131 4.340 -0.000 0.000 0.234 240 R C 2.045 178.541 176.300 0.327 0.000 1.134 240 R CA 1.659 57.824 56.100 0.109 0.000 0.952 240 R CB -0.498 29.731 30.300 -0.117 0.000 0.850 240 R HN 0.431 nan 8.270 nan 0.000 0.433 241 Y N 0.155 120.710 120.300 0.425 0.000 2.181 241 Y HA -0.279 4.271 4.550 -0.000 0.000 0.288 241 Y C 1.941 178.087 175.900 0.411 0.000 1.146 241 Y CA 1.976 60.401 58.100 0.541 0.000 1.164 241 Y CB -0.441 38.300 38.460 0.468 0.000 0.982 241 Y HN 0.145 nan 8.280 nan 0.000 0.515 242 F N -0.197 119.987 119.950 0.389 0.000 2.095 242 F HA -0.262 4.265 4.527 -0.000 0.000 0.298 242 F C 2.077 178.030 175.800 0.255 0.000 1.104 242 F CA 2.008 60.200 58.000 0.320 0.000 1.232 242 F CB -0.928 38.242 39.000 0.284 0.000 0.987 242 F HN -0.096 nan 8.300 nan 0.000 0.475 243 V N 0.900 120.919 119.914 0.175 0.000 2.270 243 V HA -0.302 3.818 4.120 -0.000 0.000 0.245 243 V C 2.481 178.458 176.094 -0.196 0.000 1.043 243 V CA 2.214 64.546 62.300 0.054 0.000 1.014 243 V CB -0.643 31.294 31.823 0.190 0.000 0.645 243 V HN 0.382 nan 8.190 nan 0.000 0.447 244 I N 1.125 121.577 120.570 -0.196 0.000 2.179 244 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 244 I C 2.698 178.498 176.117 -0.528 0.000 1.088 244 I CA 1.826 62.875 61.300 -0.418 0.000 1.357 244 I CB -0.560 37.090 38.000 -0.584 0.000 1.051 244 I HN 0.480 nan 8.210 nan 0.000 0.409 245 S N 0.609 116.051 115.700 -0.429 0.000 2.419 245 S HA -0.133 4.337 4.470 -0.000 0.000 0.233 245 S C 1.622 176.025 174.600 -0.329 0.000 1.016 245 S CA 1.123 59.140 58.200 -0.305 0.000 0.974 245 S CB -0.435 62.637 63.200 -0.213 0.000 0.786 245 S HN 0.448 nan 8.310 nan 0.000 0.492 246 N N 1.147 119.545 118.700 -0.502 0.000 2.353 246 N HA 0.090 4.830 4.740 -0.000 0.000 0.185 246 N C 1.334 176.301 175.510 -0.906 0.000 1.098 246 N CA 1.215 53.820 53.050 -0.742 0.000 0.872 246 N CB 0.483 38.273 38.487 -1.161 0.000 0.970 246 N HN 0.829 nan 8.380 nan 0.000 0.467 247 T N -2.388 111.751 114.554 -0.691 0.000 3.571 247 T HA -0.011 4.339 4.350 -0.000 0.000 0.217 247 T C 2.004 176.482 174.700 -0.371 0.000 0.925 247 T CA 0.955 62.715 62.100 -0.566 0.000 1.376 247 T CB -0.725 67.877 68.868 -0.443 0.000 1.375 247 T HN 0.045 nan 8.240 nan 0.000 0.404 248 T N -0.637 113.722 114.554 -0.325 0.000 2.978 248 T HA 0.457 4.807 4.350 -0.000 0.000 0.262 248 T C 1.440 175.987 174.700 -0.255 0.000 1.063 248 T CA 0.692 62.638 62.100 -0.257 0.000 1.140 248 T CB -1.093 67.632 68.868 -0.238 0.000 0.886 248 T HN 1.538 nan 8.240 nan 0.000 0.470 249 G N 0.374 108.973 108.800 -0.336 0.000 2.756 249 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.678 249 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.678 249 G C -0.275 174.434 174.900 -0.319 0.000 1.349 249 G CA -0.206 44.738 45.100 -0.261 0.000 0.847 249 G HN 0.343 nan 8.290 nan 0.000 0.548 250 Y N 0.379 120.614 120.300 -0.108 0.000 2.467 250 Y HA 0.213 4.763 4.550 -0.000 0.000 0.250 250 Y C 2.433 178.320 175.900 -0.022 0.000 1.155 250 Y CA 0.248 58.307 58.100 -0.069 0.000 1.249 250 Y CB 0.466 38.884 38.460 -0.070 0.000 1.146 250 Y HN 0.465 nan 8.280 nan 0.000 0.524 251 N N 0.094 118.848 118.700 0.090 0.000 2.331 251 N HA -0.128 4.612 4.740 -0.000 0.000 0.180 251 N C 0.250 175.785 175.510 0.042 0.000 1.019 251 N CA 0.791 53.882 53.050 0.068 0.000 0.881 251 N CB -0.083 38.427 38.487 0.038 0.000 0.972 251 N HN 0.313 nan 8.380 nan 0.000 0.435 252 D N 1.507 121.911 120.400 0.006 0.000 2.349 252 D HA 0.007 4.647 4.640 -0.000 0.000 0.266 252 D C 0.870 177.182 176.300 0.021 0.000 1.293 252 D CA -0.020 53.976 54.000 -0.007 0.000 0.926 252 D CB 0.610 41.382 40.800 -0.047 0.000 1.090 252 D HN 0.101 nan 8.370 nan 0.000 0.502 253 R N 2.914 123.435 120.500 0.036 0.000 2.159 253 R HA -0.152 4.188 4.340 -0.000 0.000 0.237 253 R C 1.922 178.250 176.300 0.046 0.000 1.131 253 R CA 1.272 57.407 56.100 0.058 0.000 0.982 253 R CB -0.014 30.320 30.300 0.057 0.000 0.868 253 R HN 0.461 nan 8.270 nan 0.000 0.453 254 A N 0.615 123.448 122.820 0.020 0.000 1.897 254 A HA -0.074 4.246 4.320 -0.000 0.000 0.215 254 A C 2.322 179.911 177.584 0.008 0.000 1.181 254 A CA 1.064 53.108 52.037 0.012 0.000 0.620 254 A CB -0.316 18.682 19.000 -0.004 0.000 0.821 254 A HN 0.097 nan 8.150 nan 0.000 0.443 255 V N -0.247 119.660 119.914 -0.012 0.000 2.307 255 V HA -0.209 3.911 4.120 -0.000 0.000 0.245 255 V C 2.482 178.590 176.094 0.025 0.000 1.045 255 V CA 1.872 64.150 62.300 -0.036 0.000 1.024 255 V CB -0.767 30.985 31.823 -0.117 0.000 0.651 255 V HN 0.572 nan 8.190 nan 0.000 0.449 256 L N 0.619 121.886 121.223 0.073 0.000 2.042 256 L HA -0.177 4.162 4.340 -0.000 0.000 0.210 256 L C 2.443 179.375 176.870 0.104 0.000 1.076 256 L CA 2.413 57.339 54.840 0.143 0.000 0.749 256 L CB -0.724 41.428 42.059 0.154 0.000 0.893 256 L HN 0.433 nan 8.230 nan 0.000 0.432 257 E N -0.142 120.106 120.200 0.080 0.000 2.077 257 E HA -0.262 4.088 4.350 -0.000 0.000 0.193 257 E C 2.434 179.076 176.600 0.070 0.000 0.989 257 E CA 1.511 57.951 56.400 0.067 0.000 0.800 257 E CB -0.350 29.384 29.700 0.056 0.000 0.746 257 E HN 0.455 nan 8.360 nan 0.000 0.452 258 R N 0.116 120.655 120.500 0.065 0.000 2.083 258 R HA -0.155 4.185 4.340 -0.000 0.000 0.237 258 R C 1.869 178.249 176.300 0.135 0.000 1.137 258 R CA 1.669 57.811 56.100 0.070 0.000 0.951 258 R CB -0.133 30.182 30.300 0.026 0.000 0.851 258 R HN 0.147 nan 8.270 nan 0.000 0.434 259 E N 0.135 120.435 120.200 0.168 0.000 2.072 259 E HA -0.116 4.233 4.350 -0.000 0.000 0.191 259 E C 2.103 178.881 176.600 0.297 0.000 0.985 259 E CA 1.064 57.648 56.400 0.306 0.000 0.801 259 E CB -0.193 29.741 29.700 0.390 0.000 0.750 259 E HN 0.206 nan 8.360 nan 0.000 0.452 260 V N 1.823 121.829 119.914 0.152 0.000 2.358 260 V HA -0.230 3.890 4.120 -0.000 0.000 0.246 260 V C 2.482 178.603 176.094 0.045 0.000 1.047 260 V CA 1.454 63.788 62.300 0.057 0.000 1.035 260 V CB -0.396 31.414 31.823 -0.022 0.000 0.658 260 V HN 0.199 nan 8.190 nan 0.000 0.452 261 Q N -0.883 118.959 119.800 0.071 0.000 2.050 261 Q HA -0.230 4.110 4.340 -0.000 0.000 0.202 261 Q C 2.165 178.210 176.000 0.074 0.000 0.980 261 Q CA 2.138 57.970 55.803 0.049 0.000 0.840 261 Q CB -0.559 28.215 28.738 0.061 0.000 0.898 261 Q HN 0.780 nan 8.270 nan 0.000 0.424 262 Y N 1.743 122.065 120.300 0.035 0.000 2.128 262 Y HA -0.230 4.320 4.550 -0.000 0.000 0.284 262 Y C 2.275 178.220 175.900 0.075 0.000 1.154 262 Y CA 2.091 60.220 58.100 0.048 0.000 1.149 262 Y CB -0.508 37.992 38.460 0.065 0.000 0.976 262 Y HN 0.067 nan 8.280 nan 0.000 0.505 263 T N 1.336 115.917 114.554 0.046 0.000 2.746 263 T HA -0.181 4.168 4.350 -0.000 0.000 0.267 263 T C 2.073 176.614 174.700 -0.266 0.000 1.039 263 T CA 1.756 63.824 62.100 -0.053 0.000 1.142 263 T CB -0.558 68.400 68.868 0.149 0.000 0.866 263 T HN 0.323 nan 8.240 nan 0.000 0.444 264 L N 0.675 121.758 121.223 -0.232 0.000 2.131 264 L HA -0.086 4.254 4.340 -0.000 0.000 0.210 264 L C 2.795 179.500 176.870 -0.275 0.000 1.092 264 L CA 1.199 55.855 54.840 -0.306 0.000 0.759 264 L CB -0.419 41.504 42.059 -0.227 0.000 0.903 264 L HN 0.238 nan 8.230 nan 0.000 0.435 265 E N 0.157 120.226 120.200 -0.219 0.000 2.106 265 E HA -0.219 4.131 4.350 -0.000 0.000 0.192 265 E C 2.189 178.653 176.600 -0.226 0.000 0.984 265 E CA 1.355 57.643 56.400 -0.187 0.000 0.806 265 E CB 0.013 29.633 29.700 -0.133 0.000 0.750 265 E HN 0.190 nan 8.360 nan 0.000 0.458 266 M N -0.054 119.356 119.600 -0.318 0.000 2.175 266 M HA -0.025 4.455 4.480 -0.000 0.000 0.264 266 M C 2.330 178.489 176.300 -0.236 0.000 1.063 266 M CA 1.101 56.247 55.300 -0.257 0.000 1.119 266 M CB -0.698 31.762 32.600 -0.234 0.000 1.377 266 M HN 0.218 nan 8.290 nan 0.000 0.415 267 I N 0.041 120.394 120.570 -0.361 0.000 2.252 267 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 267 I C 2.261 178.229 176.117 -0.248 0.000 1.102 267 I CA 1.206 62.236 61.300 -0.449 0.000 1.385 267 I CB -0.308 37.188 38.000 -0.840 0.000 1.064 267 I HN 0.315 nan 8.210 nan 0.000 0.414 268 K N 0.624 120.890 120.400 -0.223 0.000 2.097 268 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 268 K C 2.067 178.644 176.600 -0.039 0.000 1.049 268 K CA 1.182 57.388 56.287 -0.135 0.000 0.933 268 K CB -0.114 32.302 32.500 -0.140 0.000 0.717 268 K HN 0.305 nan 8.250 nan 0.000 0.442 269 L N 0.377 121.567 121.223 -0.056 0.000 2.072 269 L HA -0.065 4.275 4.340 -0.000 0.000 0.205 269 L C 0.637 177.522 176.870 0.024 0.000 1.079 269 L CA 0.669 55.502 54.840 -0.012 0.000 0.752 269 L CB 0.233 42.274 42.059 -0.030 0.000 0.906 269 L HN -0.090 nan 8.230 nan 0.000 0.436 270 V N -0.601 119.319 119.914 0.010 0.000 2.467 270 V HA 0.180 4.299 4.120 -0.000 0.000 0.260 270 V C -1.821 174.314 176.094 0.069 0.000 0.963 270 V CA -0.740 61.595 62.300 0.058 0.000 0.856 270 V CB 0.940 32.789 31.823 0.043 0.000 1.087 270 V HN -0.019 nan 8.190 nan 0.000 0.467 271 P HA -0.145 nan 4.420 nan 0.000 0.218 271 P C 0.788 178.175 177.300 0.144 0.000 1.146 271 P CA 1.540 64.739 63.100 0.165 0.000 0.813 271 P CB 0.077 31.915 31.700 0.231 0.000 0.778 272 H N -3.168 116.034 119.070 0.221 0.000 2.505 272 H HA 0.163 4.719 4.556 -0.000 0.000 0.289 272 H C 0.328 175.631 175.328 -0.042 0.000 1.052 272 H CA -0.362 55.809 56.048 0.205 0.000 1.156 272 H CB -0.725 29.186 29.762 0.248 0.000 1.507 272 H HN -0.004 nan 8.280 nan 0.000 0.548 273 N N 1.365 120.073 118.700 0.012 0.000 2.415 273 N HA -0.053 4.687 4.740 -0.000 0.000 0.246 273 N C 1.117 176.497 175.510 -0.217 0.000 1.078 273 N CA 0.064 53.066 53.050 -0.080 0.000 0.942 273 N CB 0.735 39.197 38.487 -0.042 0.000 1.140 273 N HN 0.371 nan 8.380 nan 0.000 0.501 274 E N 2.234 122.224 120.200 -0.349 0.000 2.153 274 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 274 E C 0.910 177.383 176.600 -0.210 0.000 0.988 274 E CA 0.969 57.143 56.400 -0.377 0.000 0.811 274 E CB 0.185 29.734 29.700 -0.251 0.000 0.746 274 E HN 0.658 nan 8.360 nan 0.000 0.466 275 S N 0.347 115.886 115.700 -0.267 0.000 2.370 275 S HA -0.218 4.252 4.470 -0.000 0.000 0.226 275 S C 2.003 176.089 174.600 -0.858 0.000 1.033 275 S CA 1.132 59.057 58.200 -0.459 0.000 1.011 275 S CB -0.290 62.641 63.200 -0.448 0.000 0.852 275 S HN 0.504 nan 8.310 nan 0.000 0.457 276 A N 0.375 122.629 122.820 -0.944 0.000 1.902 276 A HA -0.109 4.210 4.320 -0.000 0.000 0.217 276 A C 1.848 179.083 177.584 -0.581 0.000 1.181 276 A CA 1.275 52.648 52.037 -1.107 0.000 0.623 276 A CB -1.054 17.482 19.000 -0.774 0.000 0.818 276 A HN 0.672 nan 8.150 nan 0.000 0.443 277 W N 0.485 121.564 121.300 -0.369 0.000 2.358 277 W HA -0.151 4.509 4.660 -0.000 0.000 0.303 277 W C 2.117 178.605 176.519 -0.052 0.000 1.208 277 W CA 1.181 58.423 57.345 -0.172 0.000 1.274 277 W CB -0.264 29.127 29.460 -0.116 0.000 1.138 277 W HN 0.328 nan 8.180 nan 0.000 0.515 278 N N -0.941 117.821 118.700 0.104 0.000 2.244 278 N HA -0.214 4.526 4.740 -0.000 0.000 0.183 278 N C 1.347 176.884 175.510 0.044 0.000 1.016 278 N CA 1.322 54.414 53.050 0.069 0.000 0.866 278 N CB -1.045 37.443 38.487 0.001 0.000 0.980 278 N HN 0.239 nan 8.380 nan 0.000 0.430 279 Y N 1.142 121.335 120.300 -0.178 0.000 2.220 279 Y HA -0.049 4.501 4.550 -0.000 0.000 0.291 279 Y C 2.161 178.052 175.900 -0.016 0.000 1.129 279 Y CA 0.739 58.786 58.100 -0.087 0.000 1.161 279 Y CB -0.409 37.964 38.460 -0.145 0.000 0.997 279 Y HN -0.041 nan 8.280 nan 0.000 0.522 280 L N 1.167 122.385 121.223 -0.009 0.000 2.012 280 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 280 L C 2.435 179.348 176.870 0.071 0.000 1.073 280 L CA 2.288 57.108 54.840 -0.034 0.000 0.748 280 L CB -0.917 41.086 42.059 -0.095 0.000 0.891 280 L HN 0.250 nan 8.230 nan 0.000 0.431 281 K N -1.078 119.469 120.400 0.245 0.000 2.057 281 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 281 K C 2.008 178.573 176.600 -0.058 0.000 1.050 281 K CA 1.222 57.588 56.287 0.132 0.000 0.935 281 K CB -0.590 31.942 32.500 0.053 0.000 0.715 281 K HN 0.470 nan 8.250 nan 0.000 0.439 282 G N 1.972 110.705 108.800 -0.112 0.000 2.440 282 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 282 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 282 G C 1.445 176.190 174.900 -0.257 0.000 1.154 282 G CA 1.169 46.149 45.100 -0.200 0.000 0.767 282 G HN 0.550 nan 8.290 nan 0.000 0.552 283 I N -2.392 117.954 120.570 -0.373 0.000 3.564 283 I HA 0.326 4.496 4.170 -0.000 0.000 0.294 283 I C 1.676 177.619 176.117 -0.291 0.000 1.289 283 I CA 0.558 61.580 61.300 -0.463 0.000 1.325 283 I CB 0.031 37.624 38.000 -0.679 0.000 1.039 283 I HN 0.089 nan 8.210 nan 0.000 0.474 284 L N 0.555 121.656 121.223 -0.203 0.000 2.749 284 L HA 0.124 4.464 4.340 -0.000 0.000 0.242 284 L C 2.578 179.453 176.870 0.009 0.000 1.103 284 L CA 0.195 54.943 54.840 -0.153 0.000 0.906 284 L CB -0.206 41.677 42.059 -0.293 0.000 1.228 284 L HN 0.262 nan 8.230 nan 0.000 0.517 285 Q N 0.461 120.240 119.800 -0.035 0.000 2.096 285 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 285 Q C 0.911 176.922 176.000 0.019 0.000 0.982 285 Q CA 1.912 57.706 55.803 -0.015 0.000 0.850 285 Q CB -0.324 28.380 28.738 -0.057 0.000 0.901 285 Q HN 0.382 nan 8.270 nan 0.000 0.422 286 D N 0.620 121.030 120.400 0.017 0.000 2.144 286 D HA -0.103 4.537 4.640 -0.000 0.000 0.199 286 D C 2.054 178.389 176.300 0.058 0.000 0.984 286 D CA 0.886 54.906 54.000 0.033 0.000 0.834 286 D CB -0.093 40.727 40.800 0.033 0.000 0.955 286 D HN 0.240 nan 8.370 nan 0.000 0.465 287 R N 0.091 120.650 120.500 0.098 0.000 2.153 287 R HA 0.161 4.501 4.340 -0.000 0.000 0.218 287 R C 0.936 177.291 176.300 0.091 0.000 1.072 287 R CA 0.678 56.840 56.100 0.104 0.000 0.990 287 R CB -0.106 30.297 30.300 0.172 0.000 0.889 287 R HN 0.203 nan 8.270 nan 0.000 0.452 288 G N 0.294 109.174 108.800 0.135 0.000 3.363 288 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.685 288 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.685 288 G C 0.363 175.382 174.900 0.198 0.000 1.199 288 G CA -0.708 44.455 45.100 0.106 0.000 0.946 288 G HN 0.103 nan 8.290 nan 0.000 0.558 289 L N 1.576 122.891 121.223 0.154 0.000 2.187 289 L HA -0.110 4.229 4.340 -0.000 0.000 0.213 289 L C 3.014 180.022 176.870 0.231 0.000 1.100 289 L CA 2.053 57.021 54.840 0.214 0.000 0.765 289 L CB -0.366 41.715 42.059 0.036 0.000 0.904 289 L HN 0.865 nan 8.230 nan 0.000 0.437 290 S N -1.167 114.603 115.700 0.117 0.000 2.555 290 S HA -0.055 4.415 4.470 -0.000 0.000 0.230 290 S C 1.647 176.256 174.600 0.014 0.000 0.978 290 S CA 0.294 58.539 58.200 0.074 0.000 0.934 290 S CB -0.127 63.098 63.200 0.041 0.000 0.766 290 S HN 0.286 nan 8.310 nan 0.000 0.533 291 K N 0.721 121.082 120.400 -0.065 0.000 2.487 291 K HA 0.125 4.445 4.320 -0.000 0.000 0.192 291 K C -0.699 175.558 176.600 -0.572 0.000 1.027 291 K CA 0.337 56.422 56.287 -0.337 0.000 1.054 291 K CB -0.297 31.909 32.500 -0.490 0.000 0.824 291 K HN 0.632 nan 8.250 nan 0.000 0.510 292 Y N 1.363 121.690 120.300 0.044 0.000 2.837 292 Y HA 0.189 4.739 4.550 -0.000 0.000 0.356 292 Y C -1.469 174.460 175.900 0.048 0.000 1.035 292 Y CA -2.258 55.870 58.100 0.047 0.000 1.165 292 Y CB 0.896 39.391 38.460 0.059 0.000 1.147 292 Y HN -0.051 nan 8.280 nan 0.000 0.628 293 P HA -0.195 nan 4.420 nan 0.000 0.216 293 P C 0.635 177.988 177.300 0.088 0.000 1.150 293 P CA 1.543 64.693 63.100 0.082 0.000 0.843 293 P CB 0.596 32.321 31.700 0.043 0.000 0.787 294 N N -0.193 118.562 118.700 0.091 0.000 2.309 294 N HA -0.090 4.650 4.740 -0.000 0.000 0.182 294 N C 1.825 177.374 175.510 0.065 0.000 1.018 294 N CA 0.489 53.581 53.050 0.070 0.000 0.876 294 N CB -0.985 37.540 38.487 0.063 0.000 0.972 294 N HN 0.139 nan 8.380 nan 0.000 0.434 295 L N 0.882 122.162 121.223 0.095 0.000 2.046 295 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 295 L C 1.991 178.893 176.870 0.053 0.000 1.077 295 L CA 1.119 55.994 54.840 0.059 0.000 0.747 295 L CB -0.799 41.316 42.059 0.093 0.000 0.896 295 L HN 0.061 nan 8.230 nan 0.000 0.432 296 L N -0.087 121.189 121.223 0.087 0.000 2.012 296 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 296 L C 2.097 178.997 176.870 0.050 0.000 1.073 296 L CA 2.166 57.048 54.840 0.070 0.000 0.748 296 L CB -1.056 41.053 42.059 0.084 0.000 0.891 296 L HN 0.442 nan 8.230 nan 0.000 0.431 297 N N -1.206 117.524 118.700 0.050 0.000 2.069 297 N HA -0.227 4.512 4.740 -0.000 0.000 0.191 297 N C 1.787 177.310 175.510 0.021 0.000 1.031 297 N CA 1.561 54.635 53.050 0.039 0.000 0.852 297 N CB -0.187 38.322 38.487 0.036 0.000 1.018 297 N HN 0.525 nan 8.380 nan 0.000 0.423 298 Q N 0.502 120.306 119.800 0.007 0.000 2.084 298 Q HA -0.085 4.255 4.340 -0.000 0.000 0.202 298 Q C 2.107 178.092 176.000 -0.025 0.000 0.978 298 Q CA 0.956 56.748 55.803 -0.018 0.000 0.844 298 Q CB -0.095 28.619 28.738 -0.040 0.000 0.898 298 Q HN 0.445 nan 8.270 nan 0.000 0.426 299 L N 0.252 121.466 121.223 -0.016 0.000 2.093 299 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 299 L C 2.223 179.106 176.870 0.021 0.000 1.085 299 L CA 0.739 55.580 54.840 0.002 0.000 0.755 299 L CB -0.328 41.741 42.059 0.016 0.000 0.904 299 L HN 0.262 nan 8.230 nan 0.000 0.435 300 L N -0.518 120.720 121.223 0.025 0.000 2.201 300 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 300 L C 2.024 178.914 176.870 0.033 0.000 1.105 300 L CA 0.837 55.699 54.840 0.037 0.000 0.775 300 L CB -0.466 41.624 42.059 0.052 0.000 0.913 300 L HN 0.309 nan 8.230 nan 0.000 0.440 301 D N -0.239 120.174 120.400 0.022 0.000 2.194 301 D HA -0.075 4.564 4.640 -0.000 0.000 0.204 301 D C 2.171 178.486 176.300 0.025 0.000 0.964 301 D CA 0.834 54.846 54.000 0.020 0.000 0.846 301 D CB 0.276 41.080 40.800 0.007 0.000 0.962 301 D HN 0.200 nan 8.370 nan 0.000 0.490 302 L N 0.907 122.136 121.223 0.009 0.000 2.418 302 L HA 0.012 4.352 4.340 -0.000 0.000 0.218 302 L C 2.315 179.250 176.870 0.110 0.000 1.125 302 L CA 0.671 55.516 54.840 0.008 0.000 0.835 302 L CB -0.814 41.169 42.059 -0.125 0.000 0.953 302 L HN 0.086 nan 8.230 nan 0.000 0.454 303 Q N 1.009 120.856 119.800 0.078 0.000 2.045 303 Q HA -0.189 4.151 4.340 -0.000 0.000 0.206 303 Q C -0.530 175.520 176.000 0.083 0.000 0.991 303 Q CA 2.410 58.259 55.803 0.076 0.000 0.851 303 Q CB -0.597 28.166 28.738 0.042 0.000 0.911 303 Q HN 0.301 nan 8.270 nan 0.000 0.418 304 P HA -0.142 nan 4.420 nan 0.000 0.218 304 P C 0.916 178.256 177.300 0.067 0.000 1.146 304 P CA 2.024 65.158 63.100 0.057 0.000 0.813 304 P CB -0.008 31.721 31.700 0.048 0.000 0.778 305 S N -2.810 112.971 115.700 0.135 0.000 2.512 305 S HA 0.080 4.550 4.470 -0.000 0.000 0.216 305 S C 0.558 175.130 174.600 -0.047 0.000 1.006 305 S CA -0.251 58.008 58.200 0.098 0.000 0.915 305 S CB -0.633 62.687 63.200 0.200 0.000 0.824 305 S HN 0.176 nan 8.310 nan 0.000 0.497 306 H N 0.896 119.987 119.070 0.034 0.000 2.716 306 H HA 0.478 5.034 4.556 -0.000 0.000 0.230 306 H C -0.605 174.728 175.328 0.008 0.000 1.401 306 H CA -0.769 55.302 56.048 0.038 0.000 1.168 306 H CB 0.261 30.058 29.762 0.058 0.000 1.935 306 H HN 0.132 nan 8.280 nan 0.000 0.538 307 S N 1.320 117.059 115.700 0.066 0.000 3.864 307 S HA 0.058 4.528 4.470 -0.000 0.000 0.202 307 S C 0.641 175.219 174.600 -0.037 0.000 1.402 307 S CA -0.292 57.911 58.200 0.004 0.000 1.072 307 S CB -0.692 62.503 63.200 -0.009 0.000 1.383 307 S HN 0.600 nan 8.310 nan 0.000 0.458 308 S N 2.090 117.750 115.700 -0.066 0.000 2.632 308 S HA 0.336 4.806 4.470 -0.000 0.000 0.267 308 S C -1.419 173.009 174.600 -0.286 0.000 1.276 308 S CA -1.221 56.894 58.200 -0.141 0.000 0.998 308 S CB 0.762 63.831 63.200 -0.218 0.000 0.953 308 S HN 0.217 nan 8.310 nan 0.000 0.547 309 P HA -0.109 nan 4.420 nan 0.000 0.220 309 P C 0.763 177.726 177.300 -0.562 0.000 1.148 309 P CA 1.277 64.088 63.100 -0.482 0.000 0.803 309 P CB -0.211 31.184 31.700 -0.509 0.000 0.782 310 Y N -0.161 119.874 120.300 -0.441 0.000 2.200 310 Y HA -0.078 4.472 4.550 -0.000 0.000 0.290 310 Y C 2.817 178.072 175.900 -1.075 0.000 1.137 310 Y CA 0.472 58.091 58.100 -0.801 0.000 1.163 310 Y CB -1.192 36.462 38.460 -1.344 0.000 0.988 310 Y HN -0.147 nan 8.280 nan 0.000 0.518 311 L N -0.371 120.311 121.223 -0.902 0.000 2.056 311 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 311 L C 2.049 178.762 176.870 -0.263 0.000 1.078 311 L CA 1.100 55.554 54.840 -0.644 0.000 0.749 311 L CB -0.303 41.618 42.059 -0.230 0.000 0.901 311 L HN 0.172 nan 8.230 nan 0.000 0.433 312 I N 0.520 120.939 120.570 -0.252 0.000 2.226 312 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 312 I C 2.820 178.809 176.117 -0.213 0.000 1.100 312 I CA 1.522 62.697 61.300 -0.209 0.000 1.374 312 I CB -1.840 36.009 38.000 -0.253 0.000 1.057 312 I HN 0.342 nan 8.210 nan 0.000 0.413 313 A N 0.187 122.882 122.820 -0.208 0.000 1.930 313 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 313 A C 2.316 179.935 177.584 0.057 0.000 1.175 313 A CA 1.111 53.120 52.037 -0.048 0.000 0.627 313 A CB -1.024 18.088 19.000 0.186 0.000 0.815 313 A HN 0.352 nan 8.150 nan 0.000 0.443 314 F N 0.365 120.249 119.950 -0.110 0.000 2.171 314 F HA -0.115 4.412 4.527 -0.000 0.000 0.300 314 F C 1.969 177.713 175.800 -0.094 0.000 1.090 314 F CA 1.446 59.423 58.000 -0.039 0.000 1.293 314 F CB -0.075 38.933 39.000 0.014 0.000 1.013 314 F HN 0.131 nan 8.300 nan 0.000 0.486 315 L N -0.965 120.286 121.223 0.046 0.000 2.046 315 L HA -0.238 4.101 4.340 -0.000 0.000 0.208 315 L C 2.315 178.944 176.870 -0.402 0.000 1.077 315 L CA 0.922 55.619 54.840 -0.238 0.000 0.747 315 L CB -0.844 41.066 42.059 -0.248 0.000 0.896 315 L HN -0.021 nan 8.230 nan 0.000 0.432 316 V N -0.203 119.626 119.914 -0.142 0.000 2.343 316 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 316 V C 2.112 178.225 176.094 0.032 0.000 1.051 316 V CA 1.845 64.159 62.300 0.024 0.000 1.036 316 V CB -0.552 31.323 31.823 0.087 0.000 0.654 316 V HN 0.452 nan 8.190 nan 0.000 0.451 317 D N 0.049 120.430 120.400 -0.031 0.000 2.117 317 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 317 D C 2.076 178.310 176.300 -0.110 0.000 0.987 317 D CA 1.377 55.325 54.000 -0.088 0.000 0.829 317 D CB -0.153 40.481 40.800 -0.276 0.000 0.961 317 D HN 0.407 nan 8.370 nan 0.000 0.460 318 I N -0.003 120.470 120.570 -0.160 0.000 2.202 318 I HA -0.278 3.891 4.170 -0.000 0.000 0.242 318 I C 2.289 178.414 176.117 0.012 0.000 1.091 318 I CA 1.008 62.255 61.300 -0.088 0.000 1.368 318 I CB -0.348 37.591 38.000 -0.103 0.000 1.058 318 I HN 0.048 nan 8.210 nan 0.000 0.410 319 Y N 1.115 121.423 120.300 0.012 0.000 2.207 319 Y HA -0.260 4.290 4.550 -0.000 0.000 0.287 319 Y C 2.621 178.496 175.900 -0.042 0.000 1.156 319 Y CA 0.788 58.879 58.100 -0.015 0.000 1.182 319 Y CB -0.277 38.175 38.460 -0.013 0.000 0.979 319 Y HN 0.232 nan 8.280 nan 0.000 0.521 320 E N 0.181 120.463 120.200 0.138 0.000 2.058 320 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 320 E C 1.542 178.165 176.600 0.039 0.000 0.997 320 E CA 1.638 58.086 56.400 0.080 0.000 0.801 320 E CB -0.228 29.521 29.700 0.081 0.000 0.746 320 E HN 0.418 nan 8.360 nan 0.000 0.450 321 D N 0.123 120.544 120.400 0.036 0.000 2.144 321 D HA -0.099 4.541 4.640 -0.000 0.000 0.200 321 D C 1.955 178.262 176.300 0.011 0.000 0.978 321 D CA 0.953 54.969 54.000 0.026 0.000 0.833 321 D CB 0.100 40.916 40.800 0.027 0.000 0.961 321 D HN 0.060 nan 8.370 nan 0.000 0.470 322 M N -0.457 119.158 119.600 0.025 0.000 2.086 322 M HA -0.132 4.348 4.480 -0.000 0.000 0.261 322 M C 2.141 178.399 176.300 -0.070 0.000 1.067 322 M CA 1.106 56.413 55.300 0.011 0.000 1.116 322 M CB -0.238 32.406 32.600 0.074 0.000 1.348 322 M HN 0.106 nan 8.290 nan 0.000 0.407 323 L N -0.554 120.566 121.223 -0.171 0.000 2.201 323 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 323 L C 2.171 178.827 176.870 -0.358 0.000 1.105 323 L CA 0.777 55.350 54.840 -0.445 0.000 0.775 323 L CB -0.475 41.022 42.059 -0.938 0.000 0.913 323 L HN 0.242 nan 8.230 nan 0.000 0.440 324 E N 0.066 120.195 120.200 -0.118 0.000 2.427 324 E HA -0.051 4.299 4.350 -0.000 0.000 0.196 324 E C 0.749 177.368 176.600 0.031 0.000 1.028 324 E CA 0.472 56.907 56.400 0.057 0.000 0.864 324 E CB 0.210 29.956 29.700 0.078 0.000 0.813 324 E HN 0.302 nan 8.360 nan 0.000 0.514 325 N N 1.201 119.897 118.700 -0.006 0.000 2.467 325 N HA 0.015 4.755 4.740 -0.000 0.000 0.278 325 N C -0.857 174.648 175.510 -0.010 0.000 1.306 325 N CA -0.011 53.038 53.050 -0.001 0.000 0.905 325 N CB 0.907 39.392 38.487 -0.003 0.000 1.236 325 N HN -0.014 nan 8.380 nan 0.000 0.509 326 Q N -0.418 119.374 119.800 -0.012 0.000 2.431 326 Q HA -0.181 4.159 4.340 -0.000 0.000 0.344 326 Q C 0.628 176.615 176.000 -0.021 0.000 1.384 326 Q CA 0.529 56.324 55.803 -0.013 0.000 0.984 326 Q CB -2.805 25.932 28.738 -0.000 0.000 1.204 326 Q HN 0.666 nan 8.270 nan 0.000 0.392 327 C N -2.019 117.260 119.300 -0.035 0.000 2.705 327 C HA 0.573 5.033 4.460 -0.000 0.000 0.365 327 C C 0.951 175.925 174.990 -0.026 0.000 1.353 327 C CA -0.952 58.050 59.018 -0.026 0.000 2.339 327 C CB 0.728 28.453 27.740 -0.025 0.000 2.576 327 C HN 0.527 nan 8.230 nan 0.000 0.716 328 D N 0.609 120.998 120.400 -0.018 0.000 2.312 328 D HA 0.198 4.838 4.640 -0.000 0.000 0.248 328 D C 0.226 176.510 176.300 -0.028 0.000 1.086 328 D CA 0.285 54.273 54.000 -0.019 0.000 0.948 328 D CB 0.291 41.084 40.800 -0.011 0.000 1.162 328 D HN 0.738 nan 8.370 nan 0.000 0.446 329 N N 1.705 120.387 118.700 -0.030 0.000 2.758 329 N HA -0.223 4.517 4.740 -0.000 0.000 0.248 329 N C 0.955 176.429 175.510 -0.059 0.000 1.076 329 N CA 0.692 53.718 53.050 -0.040 0.000 0.696 329 N CB -0.755 37.709 38.487 -0.039 0.000 0.979 329 N HN 0.640 nan 8.380 nan 0.000 0.550 330 K N 0.848 121.216 120.400 -0.054 0.000 2.059 330 K HA -0.210 4.110 4.320 -0.000 0.000 0.212 330 K C 1.311 177.865 176.600 -0.076 0.000 1.050 330 K CA 1.443 57.688 56.287 -0.070 0.000 0.927 330 K CB 0.132 32.604 32.500 -0.047 0.000 0.714 330 K HN 0.138 nan 8.250 nan 0.000 0.447 331 E N 1.017 121.184 120.200 -0.055 0.000 2.085 331 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 331 E C 1.789 178.342 176.600 -0.079 0.000 0.994 331 E CA 1.579 57.947 56.400 -0.054 0.000 0.801 331 E CB -0.450 29.227 29.700 -0.038 0.000 0.743 331 E HN 0.512 nan 8.360 nan 0.000 0.453 332 D N 0.208 120.555 120.400 -0.088 0.000 2.117 332 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 332 D C 1.867 178.054 176.300 -0.187 0.000 0.987 332 D CA 0.724 54.658 54.000 -0.111 0.000 0.829 332 D CB 0.032 40.778 40.800 -0.090 0.000 0.961 332 D HN -0.006 nan 8.370 nan 0.000 0.460 333 I N 0.477 120.917 120.570 -0.217 0.000 2.226 333 I HA -0.159 4.011 4.170 -0.000 0.000 0.245 333 I C 2.369 178.273 176.117 -0.354 0.000 1.100 333 I CA 0.631 61.707 61.300 -0.374 0.000 1.374 333 I CB -1.137 36.705 38.000 -0.264 0.000 1.057 333 I HN 0.230 nan 8.210 nan 0.000 0.413 334 L N 1.539 122.644 121.223 -0.196 0.000 2.046 334 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 334 L C 2.271 179.070 176.870 -0.118 0.000 1.077 334 L CA 1.888 56.655 54.840 -0.122 0.000 0.747 334 L CB -1.074 40.953 42.059 -0.054 0.000 0.896 334 L HN 0.306 nan 8.230 nan 0.000 0.432 335 N N -0.197 118.430 118.700 -0.122 0.000 2.120 335 N HA -0.246 4.494 4.740 -0.000 0.000 0.188 335 N C 1.822 177.260 175.510 -0.120 0.000 1.024 335 N CA 1.660 54.651 53.050 -0.099 0.000 0.852 335 N CB 0.009 38.446 38.487 -0.084 0.000 1.003 335 N HN 0.475 nan 8.380 nan 0.000 0.424 336 K N 0.399 120.676 120.400 -0.204 0.000 2.057 336 K HA -0.025 4.295 4.320 -0.000 0.000 0.206 336 K C 2.192 178.714 176.600 -0.131 0.000 1.050 336 K CA 1.195 57.354 56.287 -0.213 0.000 0.935 336 K CB -0.136 32.113 32.500 -0.418 0.000 0.715 336 K HN 0.208 nan 8.250 nan 0.000 0.439 337 A N 1.420 124.135 122.820 -0.175 0.000 1.902 337 A HA -0.117 4.202 4.320 -0.000 0.000 0.217 337 A C 2.111 179.708 177.584 0.022 0.000 1.181 337 A CA 1.208 53.276 52.037 0.051 0.000 0.623 337 A CB -0.606 18.433 19.000 0.065 0.000 0.818 337 A HN 0.147 nan 8.150 nan 0.000 0.443 338 L N -0.730 120.481 121.223 -0.020 0.000 2.093 338 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 338 L C 2.567 179.421 176.870 -0.027 0.000 1.085 338 L CA 1.455 56.285 54.840 -0.016 0.000 0.755 338 L CB -0.608 41.437 42.059 -0.024 0.000 0.904 338 L HN 0.480 nan 8.230 nan 0.000 0.435 339 E N 0.255 120.434 120.200 -0.036 0.000 2.077 339 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 339 E C 2.336 178.904 176.600 -0.054 0.000 0.989 339 E CA 1.081 57.458 56.400 -0.039 0.000 0.800 339 E CB -0.109 29.569 29.700 -0.037 0.000 0.746 339 E HN 0.474 nan 8.360 nan 0.000 0.452 340 L N 0.303 121.496 121.223 -0.050 0.000 2.093 340 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 340 L C 2.598 179.339 176.870 -0.215 0.000 1.085 340 L CA 0.538 55.311 54.840 -0.112 0.000 0.755 340 L CB -0.381 41.637 42.059 -0.067 0.000 0.904 340 L HN 0.306 nan 8.230 nan 0.000 0.435 341 C N -0.042 119.174 119.300 -0.141 0.000 2.425 341 C HA -0.161 4.298 4.460 -0.000 0.000 0.277 341 C C 2.792 177.723 174.990 -0.098 0.000 1.280 341 C CA 1.051 59.995 59.018 -0.123 0.000 1.744 341 C CB -0.506 27.261 27.740 0.046 0.000 1.989 341 C HN 0.526 nan 8.230 nan 0.000 0.491 342 E N 1.168 121.328 120.200 -0.067 0.000 2.072 342 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 342 E C 1.836 178.390 176.600 -0.077 0.000 0.985 342 E CA 1.316 57.690 56.400 -0.044 0.000 0.801 342 E CB -0.436 29.245 29.700 -0.032 0.000 0.750 342 E HN 0.603 nan 8.360 nan 0.000 0.452 343 I N 0.140 120.641 120.570 -0.115 0.000 2.226 343 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 343 I C 2.247 178.257 176.117 -0.177 0.000 1.100 343 I CA 0.866 62.091 61.300 -0.126 0.000 1.374 343 I CB -0.218 37.705 38.000 -0.129 0.000 1.057 343 I HN 0.166 nan 8.210 nan 0.000 0.413 344 L N 0.338 121.374 121.223 -0.312 0.000 2.027 344 L HA -0.168 4.172 4.340 -0.000 0.000 0.206 344 L C 2.816 179.572 176.870 -0.190 0.000 1.074 344 L CA 1.372 55.939 54.840 -0.454 0.000 0.745 344 L CB -0.641 40.696 42.059 -1.203 0.000 0.898 344 L HN 0.211 nan 8.230 nan 0.000 0.433 345 A N -0.244 122.537 122.820 -0.066 0.000 1.930 345 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 345 A C 2.285 179.902 177.584 0.055 0.000 1.175 345 A CA 1.914 54.017 52.037 0.110 0.000 0.627 345 A CB -0.267 18.820 19.000 0.146 0.000 0.815 345 A HN 0.225 nan 8.150 nan 0.000 0.443 346 K N -0.970 119.432 120.400 0.004 0.000 2.284 346 K HA 0.095 4.414 4.320 -0.000 0.000 0.198 346 K C 1.681 178.274 176.600 -0.011 0.000 1.048 346 K CA 1.470 57.758 56.287 0.001 0.000 0.987 346 K CB 0.145 32.641 32.500 -0.008 0.000 0.800 346 K HN 0.586 nan 8.250 nan 0.000 0.486 347 E N -1.411 118.769 120.200 -0.033 0.000 2.940 347 E HA 0.038 4.388 4.350 -0.000 0.000 0.203 347 E C 0.959 177.529 176.600 -0.049 0.000 0.995 347 E CA -0.064 56.314 56.400 -0.037 0.000 1.396 347 E CB 0.344 30.018 29.700 -0.043 0.000 1.310 347 E HN -0.100 nan 8.360 nan 0.000 0.613 348 K N 0.610 120.959 120.400 -0.085 0.000 2.305 348 K HA 0.030 4.350 4.320 -0.000 0.000 0.199 348 K C 0.074 176.614 176.600 -0.100 0.000 1.047 348 K CA 0.824 57.046 56.287 -0.107 0.000 0.976 348 K CB 0.288 32.691 32.500 -0.160 0.000 0.765 348 K HN 0.053 nan 8.250 nan 0.000 0.474 349 D N -0.003 120.361 120.400 -0.059 0.000 3.256 349 D HA 0.006 4.646 4.640 -0.000 0.000 0.332 349 D C 0.698 177.080 176.300 0.136 0.000 1.327 349 D CA 0.078 54.101 54.000 0.040 0.000 0.735 349 D CB 0.225 41.089 40.800 0.106 0.000 1.280 349 D HN 0.040 nan 8.370 nan 0.000 0.572 350 T N -1.750 112.849 114.554 0.075 0.000 2.897 350 T HA -0.190 4.160 4.350 -0.000 0.000 0.271 350 T C 1.940 176.699 174.700 0.098 0.000 1.084 350 T CA 0.555 62.708 62.100 0.088 0.000 1.123 350 T CB -0.168 68.727 68.868 0.045 0.000 0.865 350 T HN 0.248 nan 8.240 nan 0.000 0.496 351 I N 1.078 121.698 120.570 0.083 0.000 2.454 351 I HA 0.067 4.237 4.170 -0.000 0.000 0.254 351 I C 1.992 178.155 176.117 0.076 0.000 1.156 351 I CA 0.990 62.327 61.300 0.062 0.000 1.433 351 I CB -0.213 37.812 38.000 0.041 0.000 1.082 351 I HN 0.114 nan 8.210 nan 0.000 0.432 352 R N -0.234 120.351 120.500 0.142 0.000 2.609 352 R HA 0.099 4.439 4.340 -0.000 0.000 0.326 352 R C 1.768 178.209 176.300 0.234 0.000 1.090 352 R CA -0.135 56.044 56.100 0.132 0.000 1.072 352 R CB 0.040 30.384 30.300 0.074 0.000 1.330 352 R HN 0.238 nan 8.270 nan 0.000 0.572 353 K N 1.310 121.838 120.400 0.213 0.000 2.044 353 K HA -0.220 4.100 4.320 -0.000 0.000 0.210 353 K C 1.155 177.856 176.600 0.169 0.000 1.049 353 K CA 1.519 57.932 56.287 0.211 0.000 0.927 353 K CB 0.280 32.856 32.500 0.126 0.000 0.713 353 K HN 0.091 nan 8.250 nan 0.000 0.443 354 E N -0.188 120.077 120.200 0.109 0.000 2.110 354 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 354 E C 1.828 178.482 176.600 0.089 0.000 0.988 354 E CA 1.069 57.519 56.400 0.083 0.000 0.804 354 E CB -0.400 29.327 29.700 0.045 0.000 0.745 354 E HN 0.462 nan 8.360 nan 0.000 0.458 355 Y N -0.286 119.961 120.300 -0.089 0.000 2.163 355 Y HA -0.215 4.335 4.550 -0.000 0.000 0.288 355 Y C 2.038 177.849 175.900 -0.149 0.000 1.136 355 Y CA 1.672 59.652 58.100 -0.200 0.000 1.147 355 Y CB -0.693 37.492 38.460 -0.460 0.000 0.987 355 Y HN 0.011 nan 8.280 nan 0.000 0.509 356 W N 0.427 121.738 121.300 0.019 0.000 2.402 356 W HA -0.138 4.522 4.660 -0.000 0.000 0.286 356 W C 2.336 178.799 176.519 -0.093 0.000 1.221 356 W CA 0.570 57.859 57.345 -0.092 0.000 1.257 356 W CB -0.075 29.396 29.460 0.019 0.000 1.120 356 W HN -0.145 nan 8.180 nan 0.000 0.551 357 R N -0.453 120.143 120.500 0.161 0.000 2.092 357 R HA -0.172 4.168 4.340 -0.000 0.000 0.231 357 R C 1.890 178.215 176.300 0.041 0.000 1.119 357 R CA 1.333 57.490 56.100 0.095 0.000 0.970 357 R CB -1.622 28.732 30.300 0.089 0.000 0.864 357 R HN 0.390 nan 8.270 nan 0.000 0.440 358 Y N 1.452 121.691 120.300 -0.101 0.000 2.145 358 Y HA -0.160 4.390 4.550 -0.000 0.000 0.286 358 Y C 2.036 177.834 175.900 -0.169 0.000 1.145 358 Y CA 1.235 59.252 58.100 -0.137 0.000 1.148 358 Y CB -0.244 38.113 38.460 -0.172 0.000 0.981 358 Y HN -0.163 nan 8.280 nan 0.000 0.507 359 I N 0.652 120.990 120.570 -0.386 0.000 2.208 359 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 359 I C 2.676 178.661 176.117 -0.220 0.000 1.097 359 I CA 1.612 62.674 61.300 -0.397 0.000 1.363 359 I CB -2.022 35.827 38.000 -0.251 0.000 1.051 359 I HN 0.449 nan 8.210 nan 0.000 0.413 360 G N 0.841 109.583 108.800 -0.096 0.000 2.446 360 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 360 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 360 G C 1.885 176.726 174.900 -0.098 0.000 1.168 360 G CA 0.384 45.453 45.100 -0.052 0.000 0.771 360 G HN 0.329 nan 8.290 nan 0.000 0.551 361 R N 0.377 120.794 120.500 -0.138 0.000 2.092 361 R HA -0.003 4.337 4.340 -0.000 0.000 0.231 361 R C 2.994 179.172 176.300 -0.205 0.000 1.119 361 R CA 1.288 57.305 56.100 -0.138 0.000 0.970 361 R CB -0.353 29.883 30.300 -0.106 0.000 0.864 361 R HN 0.313 nan 8.270 nan 0.000 0.440 362 S N 1.469 116.953 115.700 -0.360 0.000 2.356 362 S HA -0.097 4.373 4.470 -0.000 0.000 0.223 362 S C 2.027 176.496 174.600 -0.218 0.000 1.032 362 S CA 1.064 59.042 58.200 -0.371 0.000 1.005 362 S CB -0.231 62.614 63.200 -0.592 0.000 0.867 362 S HN 0.201 nan 8.310 nan 0.000 0.449 363 L N 1.241 122.380 121.223 -0.140 0.000 2.042 363 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 363 L C 2.733 179.585 176.870 -0.030 0.000 1.076 363 L CA 1.377 56.217 54.840 -0.001 0.000 0.749 363 L CB -0.545 41.545 42.059 0.052 0.000 0.893 363 L HN 0.372 nan 8.230 nan 0.000 0.432 364 Q N -0.675 119.088 119.800 -0.062 0.000 2.167 364 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 364 Q C 2.386 178.331 176.000 -0.091 0.000 0.970 364 Q CA 1.654 57.424 55.803 -0.056 0.000 0.855 364 Q CB -0.057 28.651 28.738 -0.049 0.000 0.911 364 Q HN 0.602 nan 8.270 nan 0.000 0.438 365 S N 0.144 115.767 115.700 -0.129 0.000 2.461 365 S HA -0.039 4.431 4.470 -0.000 0.000 0.228 365 S C 1.551 176.039 174.600 -0.187 0.000 1.005 365 S CA 0.632 58.753 58.200 -0.132 0.000 0.942 365 S CB 0.116 63.241 63.200 -0.124 0.000 0.776 365 S HN 0.223 nan 8.310 nan 0.000 0.514 366 K N -0.282 119.926 120.400 -0.320 0.000 2.335 366 K HA 0.203 4.523 4.320 -0.000 0.000 0.195 366 K C 0.605 176.799 176.600 -0.677 0.000 1.058 366 K CA 0.455 56.406 56.287 -0.560 0.000 0.988 366 K CB 0.191 32.180 32.500 -0.851 0.000 0.880 366 K HN 0.484 nan 8.250 nan 0.000 0.513 367 H N -0.880 118.169 119.070 -0.035 0.000 2.885 367 H HA 0.300 4.856 4.556 -0.000 0.000 0.254 367 H C 0.898 176.207 175.328 -0.031 0.000 1.185 367 H CA -0.240 55.789 56.048 -0.030 0.000 1.029 367 H CB 0.907 30.651 29.762 -0.030 0.000 1.743 367 H HN -0.057 nan 8.280 nan 0.000 0.632 368 S N 0.532 116.247 115.700 0.026 0.000 2.355 368 S HA -0.083 4.387 4.470 -0.000 0.000 0.222 368 S C 0.594 175.200 174.600 0.010 0.000 1.031 368 S CA 1.259 59.466 58.200 0.012 0.000 0.993 368 S CB 0.191 63.383 63.200 -0.013 0.000 0.859 368 S HN 0.603 nan 8.310 nan 0.000 0.453 369 T N 0.000 114.557 114.554 0.004 0.000 3.816 369 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 369 T CA 0.000 62.102 62.100 0.003 0.000 1.349 369 T CB 0.000 68.875 68.868 0.012 0.000 0.612 369 T HN 0.000 nan 8.240 nan 0.000 0.658