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 2h6i_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 58.015 58.000 0.026 0.000 1.383 55 F CB 0.000 39.017 39.000 0.028 0.000 1.145 56 V N 1.664 121.748 119.914 0.284 0.000 2.495 56 V HA 0.602 4.722 4.120 -0.000 0.000 0.298 56 V C -0.305 175.898 176.094 0.181 0.000 1.031 56 V CA -0.221 62.193 62.300 0.190 0.000 0.871 56 V CB 1.702 33.630 31.823 0.176 0.000 0.988 56 V HN 0.363 nan 8.190 nan 0.000 0.432 57 S N 4.733 120.490 115.700 0.095 0.000 2.632 57 S HA 0.362 4.832 4.470 -0.000 0.000 0.267 57 S C 1.055 175.531 174.600 -0.207 0.000 1.276 57 S CA -0.338 57.852 58.200 -0.017 0.000 0.998 57 S CB 1.160 64.343 63.200 -0.028 0.000 0.953 57 S HN 0.761 nan 8.310 nan 0.000 0.547 58 L N 1.599 122.562 121.223 -0.434 0.000 2.265 58 L HA -0.065 4.275 4.340 -0.000 0.000 0.215 58 L C 1.021 177.583 176.870 -0.514 0.000 1.117 58 L CA 1.354 55.672 54.840 -0.871 0.000 0.782 58 L CB -0.275 41.466 42.059 -0.530 0.000 0.914 58 L HN 0.682 nan 8.230 nan 0.000 0.441 59 D N -2.082 118.178 120.400 -0.233 0.000 2.407 59 D HA 0.041 4.681 4.640 -0.000 0.000 0.208 59 D C 0.701 176.979 176.300 -0.036 0.000 1.083 59 D CA 0.032 53.968 54.000 -0.107 0.000 0.844 59 D CB 0.360 41.121 40.800 -0.066 0.000 0.967 59 D HN 0.015 nan 8.370 nan 0.000 0.506 60 S N 2.088 117.779 115.700 -0.015 0.000 2.563 60 S HA 0.025 4.495 4.470 -0.000 0.000 0.284 60 S C -1.231 173.409 174.600 0.066 0.000 1.331 60 S CA -0.793 57.430 58.200 0.038 0.000 1.047 60 S CB 0.937 64.177 63.200 0.066 0.000 0.859 60 S HN 0.184 nan 8.310 nan 0.000 0.514 61 P HA -0.080 nan 4.420 nan 0.000 0.220 61 P C 0.917 178.250 177.300 0.054 0.000 1.148 61 P CA 1.036 64.163 63.100 0.045 0.000 0.803 61 P CB -0.044 31.671 31.700 0.025 0.000 0.782 62 S N -2.561 113.172 115.700 0.055 0.000 2.634 62 S HA 0.012 4.482 4.470 -0.000 0.000 0.221 62 S C 0.532 175.160 174.600 0.048 0.000 0.952 62 S CA -0.854 57.366 58.200 0.035 0.000 0.930 62 S CB -1.291 61.915 63.200 0.011 0.000 0.780 62 S HN 0.014 nan 8.310 nan 0.000 0.498 63 Y N 2.034 122.312 120.300 -0.036 0.000 2.597 63 Y HA 0.399 4.949 4.550 -0.000 0.000 0.336 63 Y C -0.416 175.436 175.900 -0.080 0.000 1.216 63 Y CA -0.110 57.956 58.100 -0.057 0.000 1.463 63 Y CB 0.564 38.999 38.460 -0.042 0.000 1.303 63 Y HN 0.086 nan 8.280 nan 0.000 0.576 64 V N 7.770 127.155 119.914 -0.881 0.000 2.577 64 V HA 0.239 4.359 4.120 -0.000 0.000 0.303 64 V C -0.276 175.226 176.094 -0.988 0.000 1.042 64 V CA -1.311 60.574 62.300 -0.691 0.000 0.872 64 V CB 1.560 33.131 31.823 -0.420 0.000 0.998 64 V HN 0.705 nan 8.190 nan 0.000 0.423 65 L N 3.575 124.441 121.223 -0.595 0.000 2.516 65 L HA 0.009 4.349 4.340 -0.000 0.000 0.288 65 L C 1.132 177.689 176.870 -0.521 0.000 1.246 65 L CA 0.375 54.971 54.840 -0.406 0.000 0.844 65 L CB 0.013 41.987 42.059 -0.141 0.000 1.106 65 L HN 0.677 nan 8.230 nan 0.000 0.509 66 Y N 1.079 121.036 120.300 -0.571 0.000 2.293 66 Y HA -0.181 4.369 4.550 -0.000 0.000 0.291 66 Y C 2.433 177.849 175.900 -0.806 0.000 1.137 66 Y CA 1.351 58.909 58.100 -0.904 0.000 1.202 66 Y CB -0.290 37.282 38.460 -1.481 0.000 0.990 66 Y HN 0.540 nan 8.280 nan 0.000 0.537 67 R N -0.378 119.907 120.500 -0.358 0.000 2.237 67 R HA -0.083 4.257 4.340 -0.000 0.000 0.219 67 R C 0.375 176.652 176.300 -0.037 0.000 1.080 67 R CA 1.734 57.804 56.100 -0.050 0.000 0.995 67 R CB -0.268 30.103 30.300 0.119 0.000 0.875 67 R HN 0.168 nan 8.270 nan 0.000 0.462 68 D N 0.560 120.885 120.400 -0.125 0.000 2.369 68 D HA 0.068 4.708 4.640 -0.000 0.000 0.211 68 D C -0.163 176.079 176.300 -0.098 0.000 1.077 68 D CA 0.093 54.039 54.000 -0.091 0.000 0.842 68 D CB 0.329 41.062 40.800 -0.111 0.000 0.947 68 D HN 0.196 nan 8.370 nan 0.000 0.509 69 R N 0.779 121.206 120.500 -0.121 0.000 2.216 69 R HA 0.447 4.787 4.340 -0.000 0.000 0.332 69 R C 1.088 177.431 176.300 0.071 0.000 1.056 69 R CA -0.234 55.838 56.100 -0.047 0.000 0.901 69 R CB 1.398 31.661 30.300 -0.062 0.000 1.039 69 R HN -0.105 nan 8.270 nan 0.000 0.456 70 A N 3.939 126.781 122.820 0.037 0.000 1.892 70 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 70 A C 1.787 179.404 177.584 0.054 0.000 1.188 70 A CA 1.717 53.779 52.037 0.042 0.000 0.631 70 A CB -0.292 18.716 19.000 0.014 0.000 0.822 70 A HN 0.857 nan 8.150 nan 0.000 0.447 71 E N -1.648 118.577 120.200 0.041 0.000 2.510 71 E HA -0.201 4.149 4.350 -0.000 0.000 0.202 71 E C 0.942 177.445 176.600 -0.161 0.000 1.072 71 E CA 0.871 57.236 56.400 -0.057 0.000 0.883 71 E CB -0.376 29.273 29.700 -0.085 0.000 0.818 71 E HN 0.877 nan 8.360 nan 0.000 0.548 72 W N -0.041 121.273 121.300 0.023 0.000 2.870 72 W HA 0.519 5.179 4.660 -0.000 0.000 0.358 72 W C 2.217 178.815 176.519 0.132 0.000 1.043 72 W CA 0.176 57.575 57.345 0.090 0.000 1.692 72 W CB 0.441 29.935 29.460 0.056 0.000 1.100 72 W HN 0.129 nan 8.180 nan 0.000 0.557 73 A N 1.156 124.120 122.820 0.240 0.000 1.948 73 A HA -0.290 4.030 4.320 -0.000 0.000 0.220 73 A C 1.814 179.490 177.584 0.153 0.000 1.177 73 A CA 2.263 54.409 52.037 0.182 0.000 0.636 73 A CB -0.912 18.150 19.000 0.102 0.000 0.815 73 A HN 0.454 nan 8.150 nan 0.000 0.449 74 D N -1.120 119.343 120.400 0.105 0.000 2.392 74 D HA -0.039 4.601 4.640 -0.000 0.000 0.228 74 D C 0.605 176.955 176.300 0.083 0.000 1.003 74 D CA 0.537 54.577 54.000 0.066 0.000 0.917 74 D CB -0.103 40.707 40.800 0.016 0.000 0.890 74 D HN 0.510 nan 8.370 nan 0.000 0.532 75 I N 1.137 121.803 120.570 0.159 0.000 2.466 75 I HA 0.131 4.301 4.170 -0.000 0.000 0.289 75 I C -1.203 174.986 176.117 0.119 0.000 1.026 75 I CA -0.816 60.570 61.300 0.144 0.000 1.078 75 I CB 1.983 40.105 38.000 0.202 0.000 1.249 75 I HN -0.303 nan 8.210 nan 0.000 0.429 76 D N 9.433 129.840 120.400 0.012 0.000 2.308 76 D HA 0.269 4.909 4.640 -0.000 0.000 0.251 76 D C -2.210 173.952 176.300 -0.229 0.000 1.127 76 D CA -0.738 53.224 54.000 -0.064 0.000 0.876 76 D CB 1.122 41.894 40.800 -0.047 0.000 1.176 76 D HN 0.363 nan 8.370 nan 0.000 0.446 77 P HA 0.065 nan 4.420 nan 0.000 0.275 77 P C -0.488 176.626 177.300 -0.309 0.000 1.227 77 P CA -0.385 62.322 63.100 -0.656 0.000 0.781 77 P CB 1.025 32.270 31.700 -0.757 0.000 0.906 78 V N 5.499 125.249 119.914 -0.274 0.000 2.311 78 V HA 0.233 4.353 4.120 -0.000 0.000 0.275 78 V C -2.044 173.982 176.094 -0.113 0.000 1.022 78 V CA -1.915 60.289 62.300 -0.160 0.000 0.830 78 V CB 0.876 32.608 31.823 -0.152 0.000 1.012 78 V HN 0.533 nan 8.190 nan 0.000 0.452 79 P HA 0.118 nan 4.420 nan 0.000 0.272 79 P C -0.521 176.768 177.300 -0.019 0.000 1.223 79 P CA -0.252 62.829 63.100 -0.032 0.000 0.784 79 P CB 0.507 32.200 31.700 -0.013 0.000 0.923 80 Q N 2.257 122.058 119.800 0.002 0.000 2.304 80 Q HA 0.111 4.451 4.340 -0.000 0.000 0.260 80 Q C -0.370 175.646 176.000 0.026 0.000 0.965 80 Q CA -0.396 55.416 55.803 0.014 0.000 0.898 80 Q CB 0.116 28.869 28.738 0.024 0.000 1.196 80 Q HN 0.217 nan 8.270 nan 0.000 0.402 81 N N 3.908 122.619 118.700 0.017 0.000 2.602 81 N HA 0.050 4.790 4.740 -0.000 0.000 0.238 81 N C -0.787 174.739 175.510 0.026 0.000 1.084 81 N CA -0.163 52.898 53.050 0.018 0.000 0.952 81 N CB 0.721 39.212 38.487 0.006 0.000 1.244 81 N HN 0.542 nan 8.380 nan 0.000 0.512 82 D N 2.410 122.832 120.400 0.037 0.000 2.340 82 D HA 0.168 4.808 4.640 -0.000 0.000 0.220 82 D C 0.811 177.125 176.300 0.024 0.000 1.039 82 D CA 0.695 54.717 54.000 0.037 0.000 0.866 82 D CB -0.081 40.749 40.800 0.050 0.000 0.913 82 D HN 0.753 nan 8.370 nan 0.000 0.523 83 G N 1.931 110.743 108.800 0.019 0.000 2.746 83 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.685 83 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.685 83 G C -1.667 173.241 174.900 0.012 0.000 1.350 83 G CA -0.301 44.807 45.100 0.013 0.000 0.837 83 G HN -0.048 nan 8.290 nan 0.000 0.564 84 P HA 0.006 nan 4.420 nan 0.000 0.219 84 P C 0.341 177.644 177.300 0.005 0.000 1.150 84 P CA 1.058 64.162 63.100 0.007 0.000 0.814 84 P CB 0.132 31.835 31.700 0.005 0.000 0.787 85 N N 0.870 119.572 118.700 0.004 0.000 2.904 85 N HA 0.298 5.037 4.740 -0.000 0.000 0.257 85 N C -2.555 172.955 175.510 -0.000 0.000 1.363 85 N CA -1.153 51.897 53.050 0.001 0.000 0.856 85 N CB 0.465 38.952 38.487 -0.001 0.000 1.166 85 N HN 0.151 nan 8.380 nan 0.000 0.499 86 P HA 0.037 nan 4.420 nan 0.000 0.266 86 P C -0.110 177.183 177.300 -0.011 0.000 1.195 86 P CA -0.245 62.853 63.100 -0.003 0.000 0.768 86 P CB 0.782 32.481 31.700 -0.002 0.000 0.838 87 V N 0.011 119.918 119.914 -0.012 0.000 2.769 87 V HA 0.514 4.634 4.120 -0.000 0.000 0.312 87 V C 0.475 176.554 176.094 -0.025 0.000 1.061 87 V CA -0.881 61.409 62.300 -0.017 0.000 0.931 87 V CB 1.598 33.415 31.823 -0.011 0.000 1.010 87 V HN 0.646 nan 8.190 nan 0.000 0.433 88 V N -0.610 119.283 119.914 -0.035 0.000 5.043 88 V HA -0.244 3.876 4.120 -0.000 0.000 0.267 88 V C 0.318 176.368 176.094 -0.074 0.000 0.597 88 V CA 1.685 63.956 62.300 -0.049 0.000 0.703 88 V CB -2.558 29.245 31.823 -0.033 0.000 0.558 88 V HN 1.547 nan 8.190 nan 0.000 1.038 89 Q N 0.719 120.468 119.800 -0.085 0.000 2.307 89 Q HA 0.583 4.923 4.340 -0.000 0.000 0.259 89 Q C 0.121 175.982 176.000 -0.233 0.000 0.998 89 Q CA -0.662 55.066 55.803 -0.124 0.000 0.923 89 Q CB 0.829 29.518 28.738 -0.082 0.000 1.196 89 Q HN 0.853 nan 8.270 nan 0.000 0.416 90 I N 4.709 125.030 120.570 -0.414 0.000 2.441 90 I HA 0.068 4.238 4.170 -0.000 0.000 0.287 90 I C 0.194 175.823 176.117 -0.814 0.000 1.049 90 I CA -0.576 60.338 61.300 -0.644 0.000 1.381 90 I CB 0.843 38.325 38.000 -0.863 0.000 1.409 90 I HN 0.568 nan 8.210 nan 0.000 0.523 91 I N 7.835 128.113 120.570 -0.485 0.000 2.227 91 I HA 0.108 4.278 4.170 -0.000 0.000 0.297 91 I C 0.166 176.111 176.117 -0.287 0.000 1.173 91 I CA -0.312 60.800 61.300 -0.313 0.000 1.356 91 I CB -1.619 36.283 38.000 -0.164 0.000 1.485 91 I HN 0.396 nan 8.210 nan 0.000 0.604 92 Y N 2.524 122.750 120.300 -0.125 0.000 2.607 92 Y HA 0.029 4.579 4.550 -0.000 0.000 0.348 92 Y C 1.659 177.539 175.900 -0.033 0.000 1.261 92 Y CA -0.025 57.977 58.100 -0.162 0.000 1.480 92 Y CB 0.333 38.764 38.460 -0.048 0.000 1.358 92 Y HN 0.560 nan 8.280 nan 0.000 0.630 93 S N -0.322 115.487 115.700 0.182 0.000 2.632 93 S HA 0.048 4.518 4.470 -0.000 0.000 0.267 93 S C 0.674 175.409 174.600 0.225 0.000 1.276 93 S CA -0.460 57.838 58.200 0.165 0.000 0.998 93 S CB 1.281 64.575 63.200 0.157 0.000 0.953 93 S HN 0.788 nan 8.310 nan 0.000 0.547 94 D N 0.810 121.309 120.400 0.166 0.000 2.117 94 D HA -0.107 4.533 4.640 -0.000 0.000 0.197 94 D C 1.710 178.120 176.300 0.185 0.000 0.987 94 D CA 1.585 55.681 54.000 0.159 0.000 0.829 94 D CB -0.124 40.746 40.800 0.116 0.000 0.961 94 D HN 0.676 nan 8.370 nan 0.000 0.460 95 K N -0.898 119.618 120.400 0.194 0.000 2.057 95 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 95 K C 2.103 178.825 176.600 0.203 0.000 1.049 95 K CA 0.958 57.369 56.287 0.205 0.000 0.931 95 K CB -0.350 32.257 32.500 0.179 0.000 0.714 95 K HN 0.180 nan 8.250 nan 0.000 0.440 96 F N 1.884 121.896 119.950 0.103 0.000 2.051 96 F HA -0.226 4.301 4.527 -0.000 0.000 0.296 96 F C 2.616 178.476 175.800 0.099 0.000 1.122 96 F CA 1.528 59.599 58.000 0.119 0.000 1.201 96 F CB -0.057 39.034 39.000 0.152 0.000 0.978 96 F HN -0.136 nan 8.300 nan 0.000 0.472 97 R N 0.304 121.020 120.500 0.360 0.000 2.105 97 R HA -0.231 4.109 4.340 -0.000 0.000 0.239 97 R C 2.030 178.388 176.300 0.097 0.000 1.135 97 R CA 2.116 58.319 56.100 0.170 0.000 0.967 97 R CB -0.774 29.633 30.300 0.178 0.000 0.861 97 R HN 0.459 nan 8.270 nan 0.000 0.442 98 D N -0.502 119.967 120.400 0.114 0.000 2.106 98 D HA -0.170 4.470 4.640 -0.000 0.000 0.191 98 D C 1.811 178.126 176.300 0.025 0.000 0.997 98 D CA 1.899 55.966 54.000 0.113 0.000 0.834 98 D CB -0.007 40.865 40.800 0.120 0.000 0.956 98 D HN 0.092 nan 8.370 nan 0.000 0.448 99 V N -0.466 119.363 119.914 -0.142 0.000 2.343 99 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 99 V C 1.983 177.757 176.094 -0.533 0.000 1.051 99 V CA 1.651 63.667 62.300 -0.472 0.000 1.036 99 V CB -0.729 30.750 31.823 -0.574 0.000 0.654 99 V HN 0.342 nan 8.190 nan 0.000 0.451 100 Y N 0.084 120.204 120.300 -0.299 0.000 2.373 100 Y HA -0.134 4.416 4.550 -0.000 0.000 0.293 100 Y C 2.410 178.243 175.900 -0.112 0.000 1.129 100 Y CA 1.338 59.300 58.100 -0.231 0.000 1.226 100 Y CB -0.170 38.081 38.460 -0.349 0.000 1.000 100 Y HN 0.303 nan 8.280 nan 0.000 0.549 101 D N -1.066 119.330 120.400 -0.006 0.000 2.144 101 D HA -0.186 4.454 4.640 -0.000 0.000 0.200 101 D C 1.681 177.848 176.300 -0.221 0.000 0.978 101 D CA 1.478 55.433 54.000 -0.074 0.000 0.833 101 D CB -0.397 40.376 40.800 -0.046 0.000 0.961 101 D HN 0.336 nan 8.370 nan 0.000 0.470 102 Y N -0.484 119.676 120.300 -0.234 0.000 2.337 102 Y HA -0.057 4.492 4.550 -0.000 0.000 0.293 102 Y C 2.051 177.794 175.900 -0.261 0.000 1.123 102 Y CA 0.307 58.227 58.100 -0.301 0.000 1.201 102 Y CB -0.440 37.651 38.460 -0.616 0.000 1.011 102 Y HN -0.073 nan 8.280 nan 0.000 0.545 103 F N 1.059 120.817 119.950 -0.321 0.000 2.075 103 F HA -0.207 4.320 4.527 -0.000 0.000 0.297 103 F C 2.309 177.974 175.800 -0.225 0.000 1.113 103 F CA 1.587 59.404 58.000 -0.305 0.000 1.218 103 F CB -0.483 38.265 39.000 -0.419 0.000 0.984 103 F HN -0.180 nan 8.300 nan 0.000 0.472 104 R N 0.182 120.543 120.500 -0.231 0.000 2.133 104 R HA -0.230 4.110 4.340 -0.000 0.000 0.247 104 R C 2.404 178.495 176.300 -0.348 0.000 1.151 104 R CA 1.401 57.316 56.100 -0.308 0.000 0.971 104 R CB -0.924 29.300 30.300 -0.127 0.000 0.866 104 R HN 0.463 nan 8.270 nan 0.000 0.447 105 A N 0.725 123.376 122.820 -0.283 0.000 1.855 105 A HA -0.142 4.178 4.320 -0.000 0.000 0.215 105 A C 2.378 179.845 177.584 -0.194 0.000 1.191 105 A CA 1.805 53.712 52.037 -0.217 0.000 0.613 105 A CB -0.839 18.036 19.000 -0.208 0.000 0.829 105 A HN 0.252 nan 8.150 nan 0.000 0.442 106 V N -1.825 117.988 119.914 -0.168 0.000 2.407 106 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 106 V C 2.337 178.210 176.094 -0.369 0.000 1.055 106 V CA 2.070 64.302 62.300 -0.114 0.000 1.049 106 V CB -1.119 30.758 31.823 0.089 0.000 0.662 106 V HN 0.358 nan 8.190 nan 0.000 0.455 107 L N 0.549 121.323 121.223 -0.750 0.000 2.027 107 L HA -0.142 4.198 4.340 -0.000 0.000 0.206 107 L C 2.784 179.374 176.870 -0.468 0.000 1.074 107 L CA 2.589 56.861 54.840 -0.947 0.000 0.745 107 L CB -0.865 40.488 42.059 -1.177 0.000 0.898 107 L HN 0.533 nan 8.230 nan 0.000 0.433 108 Q N -0.543 119.047 119.800 -0.350 0.000 2.135 108 Q HA -0.244 4.096 4.340 -0.000 0.000 0.204 108 Q C 2.033 177.953 176.000 -0.134 0.000 0.981 108 Q CA 1.940 57.621 55.803 -0.204 0.000 0.856 108 Q CB -0.031 28.606 28.738 -0.168 0.000 0.902 108 Q HN 0.501 nan 8.270 nan 0.000 0.425 109 R N 0.037 120.463 120.500 -0.123 0.000 2.300 109 R HA 0.020 4.360 4.340 -0.000 0.000 0.199 109 R C -0.053 176.238 176.300 -0.016 0.000 0.920 109 R CA 0.596 56.663 56.100 -0.055 0.000 1.046 109 R CB 0.220 30.500 30.300 -0.033 0.000 0.984 109 R HN 0.256 nan 8.270 nan 0.000 0.493 110 D N 2.096 122.477 120.400 -0.033 0.000 2.723 110 D HA -0.205 4.435 4.640 -0.000 0.000 0.236 110 D C -0.712 175.695 176.300 0.179 0.000 1.138 110 D CA 0.606 54.663 54.000 0.096 0.000 0.676 110 D CB -0.767 40.088 40.800 0.093 0.000 1.069 110 D HN 0.380 nan 8.370 nan 0.000 0.430 111 E N 0.897 121.208 120.200 0.185 0.000 2.029 111 E HA 0.021 4.371 4.350 -0.000 0.000 0.276 111 E C -0.064 176.673 176.600 0.230 0.000 1.163 111 E CA -0.515 55.986 56.400 0.167 0.000 0.909 111 E CB 0.345 30.117 29.700 0.121 0.000 1.046 111 E HN 0.101 nan 8.360 nan 0.000 0.406 112 R N 3.151 123.728 120.500 0.128 0.000 3.268 112 R HA 0.106 4.446 4.340 -0.000 0.000 0.217 112 R C -0.328 175.980 176.300 0.014 0.000 1.568 112 R CA -0.111 56.016 56.100 0.045 0.000 1.322 112 R CB -0.426 29.873 30.300 -0.002 0.000 1.280 112 R HN 0.406 nan 8.270 nan 0.000 0.667 113 S N -1.374 114.353 115.700 0.045 0.000 2.634 113 S HA 0.264 4.734 4.470 -0.000 0.000 0.296 113 S C 0.902 175.526 174.600 0.039 0.000 1.104 113 S CA -0.881 57.326 58.200 0.012 0.000 0.920 113 S CB 2.437 65.629 63.200 -0.014 0.000 1.111 113 S HN 0.280 nan 8.310 nan 0.000 0.493 114 E N 1.416 121.618 120.200 0.004 0.000 2.106 114 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 114 E C 2.089 178.746 176.600 0.094 0.000 0.984 114 E CA 1.847 58.271 56.400 0.039 0.000 0.806 114 E CB -0.245 29.443 29.700 -0.020 0.000 0.750 114 E HN 0.753 nan 8.360 nan 0.000 0.458 115 R N 0.144 120.660 120.500 0.026 0.000 2.075 115 R HA 0.044 4.384 4.340 -0.000 0.000 0.232 115 R C 2.342 178.864 176.300 0.370 0.000 1.126 115 R CA 1.394 57.546 56.100 0.086 0.000 0.963 115 R CB -0.760 29.346 30.300 -0.324 0.000 0.858 115 R HN 0.124 nan 8.270 nan 0.000 0.435 116 A N 1.312 124.323 122.820 0.318 0.000 1.877 116 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 116 A C 2.078 179.855 177.584 0.322 0.000 1.186 116 A CA 1.314 53.620 52.037 0.449 0.000 0.620 116 A CB -0.828 18.427 19.000 0.426 0.000 0.822 116 A HN 0.488 nan 8.150 nan 0.000 0.443 117 F N 0.917 120.915 119.950 0.079 0.000 2.120 117 F HA -0.208 4.319 4.527 -0.000 0.000 0.300 117 F C 2.117 177.889 175.800 -0.048 0.000 1.095 117 F CA 2.255 60.241 58.000 -0.022 0.000 1.249 117 F CB -0.204 38.749 39.000 -0.078 0.000 0.995 117 F HN 0.151 nan 8.300 nan 0.000 0.480 118 K N -0.323 120.033 120.400 -0.074 0.000 2.148 118 K HA -0.155 4.165 4.320 -0.000 0.000 0.204 118 K C 1.956 178.473 176.600 -0.138 0.000 1.050 118 K CA 1.272 57.438 56.287 -0.202 0.000 0.942 118 K CB -0.524 31.926 32.500 -0.083 0.000 0.724 118 K HN 0.283 nan 8.250 nan 0.000 0.446 119 L N 1.621 122.851 121.223 0.011 0.000 2.046 119 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 119 L C 2.386 179.100 176.870 -0.259 0.000 1.077 119 L CA 2.291 57.066 54.840 -0.109 0.000 0.747 119 L CB -1.205 40.792 42.059 -0.103 0.000 0.896 119 L HN 0.305 nan 8.230 nan 0.000 0.432 120 T N -2.338 112.085 114.554 -0.219 0.000 2.759 120 T HA -0.319 4.031 4.350 -0.000 0.000 0.269 120 T C 2.091 176.502 174.700 -0.481 0.000 1.042 120 T CA 1.543 63.437 62.100 -0.343 0.000 1.140 120 T CB -0.694 68.027 68.868 -0.245 0.000 0.864 120 T HN 0.503 nan 8.240 nan 0.000 0.455 121 R N 1.265 121.473 120.500 -0.487 0.000 2.105 121 R HA -0.156 4.184 4.340 -0.000 0.000 0.239 121 R C 1.792 177.914 176.300 -0.296 0.000 1.135 121 R CA 2.089 57.934 56.100 -0.425 0.000 0.967 121 R CB -0.465 29.566 30.300 -0.450 0.000 0.861 121 R HN 0.418 nan 8.270 nan 0.000 0.442 122 D N 0.094 120.328 120.400 -0.276 0.000 2.162 122 D HA -0.049 4.591 4.640 -0.000 0.000 0.203 122 D C 1.755 177.835 176.300 -0.367 0.000 0.967 122 D CA 1.267 55.123 54.000 -0.241 0.000 0.840 122 D CB -0.143 40.587 40.800 -0.116 0.000 0.972 122 D HN 0.386 nan 8.370 nan 0.000 0.482 123 A N 1.009 123.505 122.820 -0.540 0.000 1.902 123 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 123 A C 2.347 179.652 177.584 -0.465 0.000 1.181 123 A CA 0.860 52.444 52.037 -0.755 0.000 0.623 123 A CB -0.709 17.658 19.000 -1.056 0.000 0.818 123 A HN 0.171 nan 8.150 nan 0.000 0.443 124 I N -0.632 119.652 120.570 -0.476 0.000 2.226 124 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 124 I C 2.571 178.577 176.117 -0.185 0.000 1.100 124 I CA 1.811 62.861 61.300 -0.417 0.000 1.374 124 I CB -0.274 37.336 38.000 -0.649 0.000 1.057 124 I HN 0.562 nan 8.210 nan 0.000 0.413 125 E N 1.269 121.371 120.200 -0.162 0.000 2.150 125 E HA -0.204 4.145 4.350 -0.000 0.000 0.193 125 E C 2.327 178.906 176.600 -0.036 0.000 0.985 125 E CA 0.948 57.300 56.400 -0.080 0.000 0.814 125 E CB 0.048 29.694 29.700 -0.090 0.000 0.752 125 E HN 0.475 nan 8.360 nan 0.000 0.466 126 L N 0.129 121.316 121.223 -0.061 0.000 2.072 126 L HA -0.064 4.276 4.340 -0.000 0.000 0.205 126 L C 0.970 177.965 176.870 0.208 0.000 1.079 126 L CA 0.711 55.589 54.840 0.063 0.000 0.752 126 L CB 0.024 42.014 42.059 -0.115 0.000 0.906 126 L HN 0.117 nan 8.230 nan 0.000 0.436 127 N N -0.909 117.866 118.700 0.125 0.000 2.701 127 N HA 0.223 4.963 4.740 -0.000 0.000 0.258 127 N C 0.083 175.650 175.510 0.095 0.000 1.262 127 N CA 0.160 53.306 53.050 0.160 0.000 0.780 127 N CB 1.326 39.941 38.487 0.213 0.000 1.380 127 N HN 0.033 nan 8.380 nan 0.000 0.548 128 A N 2.029 124.925 122.820 0.126 0.000 2.216 128 A HA 0.184 4.504 4.320 -0.000 0.000 0.214 128 A C 1.656 179.471 177.584 0.384 0.000 1.160 128 A CA 1.355 53.536 52.037 0.240 0.000 0.725 128 A CB -0.230 18.910 19.000 0.233 0.000 0.784 128 A HN 0.652 nan 8.150 nan 0.000 0.472 129 A N -0.371 122.601 122.820 0.253 0.000 2.275 129 A HA 0.099 4.419 4.320 -0.000 0.000 0.212 129 A C 0.951 178.694 177.584 0.264 0.000 1.201 129 A CA -0.140 52.057 52.037 0.266 0.000 0.843 129 A CB -0.329 18.791 19.000 0.201 0.000 0.873 129 A HN 0.398 nan 8.150 nan 0.000 0.492 130 N N 0.972 119.776 118.700 0.173 0.000 2.448 130 N HA 0.082 4.822 4.740 -0.000 0.000 0.250 130 N C 0.681 176.252 175.510 0.101 0.000 1.136 130 N CA -0.222 52.817 53.050 -0.018 0.000 0.953 130 N CB 0.202 38.616 38.487 -0.122 0.000 1.251 130 N HN 0.519 nan 8.380 nan 0.000 0.502 131 Y N 1.945 122.412 120.300 0.277 0.000 2.352 131 Y HA -0.032 4.518 4.550 -0.000 0.000 0.292 131 Y C 1.833 177.944 175.900 0.351 0.000 1.136 131 Y CA 0.716 59.025 58.100 0.349 0.000 1.227 131 Y CB -0.870 37.719 38.460 0.216 0.000 0.991 131 Y HN 0.217 nan 8.280 nan 0.000 0.545 132 T N 0.529 114.977 114.554 -0.176 0.000 2.746 132 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 132 T C 2.052 176.946 174.700 0.323 0.000 1.039 132 T CA 1.735 63.913 62.100 0.129 0.000 1.142 132 T CB -0.722 68.152 68.868 0.010 0.000 0.866 132 T HN 0.290 nan 8.240 nan 0.000 0.444 133 V N -0.101 119.837 119.914 0.040 0.000 2.261 133 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 133 V C 2.133 178.288 176.094 0.103 0.000 1.047 133 V CA 1.499 63.707 62.300 -0.153 0.000 1.015 133 V CB -0.827 30.586 31.823 -0.683 0.000 0.642 133 V HN 0.583 nan 8.190 nan 0.000 0.446 134 W N -0.480 120.884 121.300 0.108 0.000 2.318 134 W HA -0.240 4.420 4.660 -0.000 0.000 0.313 134 W C 2.705 179.374 176.519 0.250 0.000 1.221 134 W CA 1.923 59.337 57.345 0.116 0.000 1.266 134 W CB -0.576 28.953 29.460 0.115 0.000 1.150 134 W HN 0.328 nan 8.180 nan 0.000 0.496 135 H N -0.862 118.518 119.070 0.516 0.000 2.352 135 H HA -0.245 4.311 4.556 -0.000 0.000 0.299 135 H C 2.079 177.669 175.328 0.436 0.000 1.097 135 H CA 2.117 58.433 56.048 0.446 0.000 1.311 135 H CB -0.799 29.209 29.762 0.411 0.000 1.377 135 H HN 0.171 nan 8.280 nan 0.000 0.504 136 F N 1.860 122.084 119.950 0.457 0.000 2.146 136 F HA -0.082 4.445 4.527 -0.000 0.000 0.298 136 F C 2.991 178.955 175.800 0.274 0.000 1.096 136 F CA 1.524 59.745 58.000 0.369 0.000 1.275 136 F CB -0.485 38.760 39.000 0.410 0.000 1.008 136 F HN 0.043 nan 8.300 nan 0.000 0.480 137 R N 0.274 120.916 120.500 0.237 0.000 2.091 137 R HA -0.176 4.164 4.340 -0.000 0.000 0.238 137 R C 2.435 178.874 176.300 0.233 0.000 1.136 137 R CA 1.753 57.954 56.100 0.168 0.000 0.959 137 R CB -0.229 30.146 30.300 0.125 0.000 0.856 137 R HN 0.251 nan 8.270 nan 0.000 0.437 138 R N -0.316 120.352 120.500 0.281 0.000 2.115 138 R HA -0.069 4.271 4.340 -0.000 0.000 0.230 138 R C 2.261 178.679 176.300 0.197 0.000 1.111 138 R CA 1.308 57.598 56.100 0.316 0.000 0.976 138 R CB -0.196 30.259 30.300 0.259 0.000 0.870 138 R HN 0.125 nan 8.270 nan 0.000 0.445 139 V N 1.634 121.560 119.914 0.019 0.000 2.343 139 V HA -0.239 3.880 4.120 -0.000 0.000 0.247 139 V C 2.282 178.309 176.094 -0.111 0.000 1.051 139 V CA 1.663 63.936 62.300 -0.045 0.000 1.036 139 V CB -0.379 31.414 31.823 -0.049 0.000 0.654 139 V HN 0.288 nan 8.190 nan 0.000 0.451 140 L N -1.004 120.102 121.223 -0.195 0.000 2.056 140 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 140 L C 2.412 179.169 176.870 -0.188 0.000 1.078 140 L CA 1.269 55.986 54.840 -0.204 0.000 0.749 140 L CB -0.551 41.418 42.059 -0.150 0.000 0.901 140 L HN 0.283 nan 8.230 nan 0.000 0.433 141 L N 0.030 121.210 121.223 -0.072 0.000 2.043 141 L HA -0.290 4.050 4.340 -0.000 0.000 0.212 141 L C 2.729 179.521 176.870 -0.130 0.000 1.075 141 L CA 1.592 56.381 54.840 -0.085 0.000 0.752 141 L CB -0.437 41.760 42.059 0.230 0.000 0.891 141 L HN 0.279 nan 8.230 nan 0.000 0.432 142 K N -0.486 119.841 120.400 -0.122 0.000 2.005 142 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 142 K C 2.290 178.785 176.600 -0.176 0.000 1.044 142 K CA 1.430 57.585 56.287 -0.219 0.000 0.942 142 K CB 0.010 32.360 32.500 -0.251 0.000 0.727 142 K HN 0.061 nan 8.250 nan 0.000 0.439 143 S N 1.315 116.930 115.700 -0.141 0.000 2.380 143 S HA -0.142 4.328 4.470 -0.000 0.000 0.229 143 S C 1.696 176.216 174.600 -0.134 0.000 1.043 143 S CA 1.387 59.516 58.200 -0.119 0.000 1.038 143 S CB -0.209 62.932 63.200 -0.099 0.000 0.872 143 S HN 0.294 nan 8.310 nan 0.000 0.456 144 L N 0.579 121.696 121.223 -0.177 0.000 2.558 144 L HA 0.162 4.502 4.340 -0.000 0.000 0.225 144 L C 0.328 177.087 176.870 -0.185 0.000 1.128 144 L CA 0.147 54.872 54.840 -0.191 0.000 0.868 144 L CB -0.435 41.460 42.059 -0.274 0.000 1.006 144 L HN 0.280 nan 8.230 nan 0.000 0.454 145 Q N 0.387 120.079 119.800 -0.180 0.000 2.468 145 Q HA -0.156 4.184 4.340 -0.000 0.000 0.289 145 Q C -0.421 175.486 176.000 -0.155 0.000 1.299 145 Q CA 0.426 56.135 55.803 -0.157 0.000 0.838 145 Q CB -1.082 27.582 28.738 -0.122 0.000 1.195 145 Q HN 0.333 nan 8.270 nan 0.000 0.456 146 K N 1.250 121.527 120.400 -0.204 0.000 2.319 146 K HA 0.050 4.370 4.320 -0.000 0.000 0.265 146 K C 0.268 176.812 176.600 -0.094 0.000 1.000 146 K CA -0.223 55.941 56.287 -0.204 0.000 0.943 146 K CB 0.357 32.635 32.500 -0.369 0.000 0.950 146 K HN 0.139 nan 8.250 nan 0.000 0.485 147 D N 2.875 123.245 120.400 -0.049 0.000 2.349 147 D HA -0.023 4.617 4.640 -0.000 0.000 0.266 147 D C 1.092 177.403 176.300 0.019 0.000 1.293 147 D CA 0.060 54.062 54.000 0.003 0.000 0.926 147 D CB 0.470 41.296 40.800 0.043 0.000 1.090 147 D HN 0.339 nan 8.370 nan 0.000 0.502 148 L N 3.830 125.038 121.223 -0.025 0.000 2.191 148 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 148 L C 2.104 178.925 176.870 -0.082 0.000 1.103 148 L CA 0.690 55.508 54.840 -0.036 0.000 0.769 148 L CB -0.432 41.592 42.059 -0.058 0.000 0.908 148 L HN 0.535 nan 8.230 nan 0.000 0.438 149 H N -0.544 118.558 119.070 0.052 0.000 2.423 149 H HA -0.138 4.418 4.556 -0.000 0.000 0.297 149 H C 2.137 177.492 175.328 0.045 0.000 1.075 149 H CA 1.292 57.361 56.048 0.034 0.000 1.342 149 H CB 0.202 29.977 29.762 0.022 0.000 1.395 149 H HN 0.314 nan 8.280 nan 0.000 0.530 150 E N 1.113 121.409 120.200 0.161 0.000 2.072 150 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 150 E C 2.202 178.898 176.600 0.160 0.000 0.985 150 E CA 1.067 57.550 56.400 0.138 0.000 0.801 150 E CB 0.133 29.902 29.700 0.115 0.000 0.750 150 E HN 0.248 nan 8.360 nan 0.000 0.452 151 E N -0.592 119.706 120.200 0.164 0.000 2.153 151 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 151 E C 1.754 178.476 176.600 0.203 0.000 0.988 151 E CA 1.112 57.657 56.400 0.243 0.000 0.811 151 E CB -0.107 29.737 29.700 0.240 0.000 0.746 151 E HN 0.236 nan 8.360 nan 0.000 0.466 152 M N 0.549 120.200 119.600 0.086 0.000 2.175 152 M HA -0.104 4.376 4.480 -0.000 0.000 0.264 152 M C 1.502 177.781 176.300 -0.035 0.000 1.063 152 M CA 1.103 56.396 55.300 -0.012 0.000 1.119 152 M CB -0.888 31.703 32.600 -0.015 0.000 1.377 152 M HN 0.165 nan 8.290 nan 0.000 0.415 153 N N -0.309 118.418 118.700 0.045 0.000 2.188 153 N HA -0.186 4.554 4.740 -0.000 0.000 0.184 153 N C 1.672 177.217 175.510 0.057 0.000 1.018 153 N CA 1.116 54.187 53.050 0.033 0.000 0.858 153 N CB -0.708 37.823 38.487 0.074 0.000 0.989 153 N HN 0.383 nan 8.380 nan 0.000 0.426 154 Y N 1.693 121.997 120.300 0.007 0.000 2.089 154 Y HA -0.150 4.400 4.550 -0.000 0.000 0.282 154 Y C 2.346 178.244 175.900 -0.004 0.000 1.139 154 Y CA 1.100 59.212 58.100 0.020 0.000 1.123 154 Y CB -0.783 37.715 38.460 0.064 0.000 0.980 154 Y HN -0.094 nan 8.280 nan 0.000 0.493 155 I N 0.295 120.774 120.570 -0.152 0.000 2.264 155 I HA -0.303 3.866 4.170 -0.000 0.000 0.248 155 I C 2.212 178.097 176.117 -0.388 0.000 1.111 155 I CA 2.242 63.359 61.300 -0.305 0.000 1.382 155 I CB -0.950 36.973 38.000 -0.128 0.000 1.060 155 I HN 0.369 nan 8.210 nan 0.000 0.418 156 T N 0.626 114.962 114.554 -0.365 0.000 2.720 156 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 156 T C 1.930 176.550 174.700 -0.132 0.000 1.037 156 T CA 1.571 63.432 62.100 -0.398 0.000 1.144 156 T CB -0.565 68.114 68.868 -0.314 0.000 0.864 156 T HN 0.521 nan 8.240 nan 0.000 0.444 157 A N 1.363 124.098 122.820 -0.142 0.000 1.897 157 A HA 0.017 4.337 4.320 -0.000 0.000 0.215 157 A C 2.213 179.707 177.584 -0.150 0.000 1.181 157 A CA 0.871 52.851 52.037 -0.094 0.000 0.620 157 A CB -0.532 18.429 19.000 -0.065 0.000 0.821 157 A HN 0.359 nan 8.150 nan 0.000 0.443 158 I N 0.468 120.865 120.570 -0.289 0.000 2.163 158 I HA -0.253 3.917 4.170 -0.000 0.000 0.243 158 I C 2.442 178.435 176.117 -0.207 0.000 1.085 158 I CA 1.350 62.485 61.300 -0.274 0.000 1.347 158 I CB -1.314 36.454 38.000 -0.387 0.000 1.044 158 I HN 0.308 nan 8.210 nan 0.000 0.408 159 I N 0.424 120.834 120.570 -0.268 0.000 2.264 159 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 159 I C 2.480 178.509 176.117 -0.146 0.000 1.111 159 I CA 1.122 62.238 61.300 -0.308 0.000 1.382 159 I CB -0.403 37.316 38.000 -0.469 0.000 1.060 159 I HN 0.253 nan 8.210 nan 0.000 0.418 160 E N 0.885 121.050 120.200 -0.058 0.000 2.110 160 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 160 E C 2.007 178.585 176.600 -0.038 0.000 0.988 160 E CA 1.297 57.676 56.400 -0.035 0.000 0.804 160 E CB -0.113 29.587 29.700 0.000 0.000 0.745 160 E HN 0.608 nan 8.360 nan 0.000 0.458 161 E N 0.292 120.463 120.200 -0.047 0.000 2.076 161 E HA -0.060 4.290 4.350 -0.000 0.000 0.190 161 E C 0.462 177.050 176.600 -0.019 0.000 0.979 161 E CA 0.569 56.951 56.400 -0.030 0.000 0.807 161 E CB 0.203 29.883 29.700 -0.033 0.000 0.761 161 E HN 0.160 nan 8.360 nan 0.000 0.454 162 Q N 0.510 120.289 119.800 -0.035 0.000 3.064 162 Q HA 0.144 4.484 4.340 -0.000 0.000 0.258 162 Q C -2.183 173.803 176.000 -0.023 0.000 0.972 162 Q CA -1.281 54.515 55.803 -0.012 0.000 0.761 162 Q CB 1.540 30.280 28.738 0.003 0.000 1.281 162 Q HN 0.115 nan 8.270 nan 0.000 0.455 163 P HA -0.071 nan 4.420 nan 0.000 0.242 163 P C 0.095 177.576 177.300 0.301 0.000 1.197 163 P CA 0.638 63.833 63.100 0.158 0.000 0.765 163 P CB 0.344 32.133 31.700 0.149 0.000 0.936 164 K N -0.055 120.422 120.400 0.130 0.000 2.618 164 K HA 0.148 4.468 4.320 -0.000 0.000 0.207 164 K C 0.438 176.944 176.600 -0.155 0.000 1.058 164 K CA -0.325 56.003 56.287 0.069 0.000 1.086 164 K CB 0.263 32.841 32.500 0.129 0.000 0.827 164 K HN 0.005 nan 8.250 nan 0.000 0.481 165 N N 0.376 118.978 118.700 -0.163 0.000 2.421 165 N HA 0.080 4.819 4.740 -0.000 0.000 0.285 165 N C 0.343 175.723 175.510 -0.216 0.000 1.027 165 N CA -0.131 52.853 53.050 -0.110 0.000 0.918 165 N CB 0.766 39.251 38.487 -0.004 0.000 1.152 165 N HN -0.018 nan 8.380 nan 0.000 0.485 166 Y N 2.319 122.540 120.300 -0.133 0.000 2.163 166 Y HA -0.161 4.389 4.550 -0.000 0.000 0.288 166 Y C 2.145 178.040 175.900 -0.010 0.000 1.136 166 Y CA 1.395 59.477 58.100 -0.029 0.000 1.147 166 Y CB 0.096 38.598 38.460 0.071 0.000 0.987 166 Y HN 0.578 nan 8.280 nan 0.000 0.509 167 Q N -0.128 119.724 119.800 0.086 0.000 2.096 167 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 167 Q C 2.545 178.226 176.000 -0.532 0.000 0.982 167 Q CA 2.105 57.789 55.803 -0.198 0.000 0.850 167 Q CB -1.014 27.538 28.738 -0.311 0.000 0.901 167 Q HN 0.546 nan 8.270 nan 0.000 0.422 168 V N -2.885 116.720 119.914 -0.515 0.000 2.343 168 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 168 V C 1.666 177.484 176.094 -0.460 0.000 1.051 168 V CA 1.698 63.606 62.300 -0.654 0.000 1.036 168 V CB -1.148 30.380 31.823 -0.491 0.000 0.654 168 V HN 0.369 nan 8.190 nan 0.000 0.451 169 W N 0.225 121.355 121.300 -0.282 0.000 2.388 169 W HA -0.017 4.642 4.660 -0.000 0.000 0.294 169 W C 2.705 179.102 176.519 -0.203 0.000 1.212 169 W CA 1.570 58.768 57.345 -0.245 0.000 1.271 169 W CB -0.632 28.738 29.460 -0.151 0.000 1.126 169 W HN 0.434 nan 8.180 nan 0.000 0.535 170 H N -1.421 117.655 119.070 0.009 0.000 2.387 170 H HA -0.223 4.333 4.556 -0.000 0.000 0.299 170 H C 2.055 177.281 175.328 -0.170 0.000 1.090 170 H CA 2.429 58.437 56.048 -0.065 0.000 1.332 170 H CB -0.513 29.224 29.762 -0.042 0.000 1.386 170 H HN 0.180 nan 8.280 nan 0.000 0.516 171 H N 0.267 119.057 119.070 -0.467 0.000 2.321 171 H HA -0.066 4.490 4.556 -0.000 0.000 0.300 171 H C 2.591 177.645 175.328 -0.457 0.000 1.087 171 H CA 2.080 57.811 56.048 -0.530 0.000 1.319 171 H CB -0.110 29.256 29.762 -0.660 0.000 1.379 171 H HN 0.270 nan 8.280 nan 0.000 0.501 172 R N 0.294 120.577 120.500 -0.361 0.000 2.120 172 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 172 R C 2.501 178.669 176.300 -0.221 0.000 1.123 172 R CA 1.512 57.411 56.100 -0.335 0.000 0.975 172 R CB -0.131 29.932 30.300 -0.395 0.000 0.866 172 R HN 0.352 nan 8.270 nan 0.000 0.446 173 R N 0.024 120.397 120.500 -0.213 0.000 2.073 173 R HA -0.063 4.277 4.340 -0.000 0.000 0.229 173 R C 1.926 177.979 176.300 -0.412 0.000 1.120 173 R CA 1.418 57.374 56.100 -0.240 0.000 0.967 173 R CB -0.164 29.860 30.300 -0.461 0.000 0.862 173 R HN 0.096 nan 8.270 nan 0.000 0.436 174 V N 1.711 121.244 119.914 -0.634 0.000 2.295 174 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 174 V C 2.445 178.025 176.094 -0.857 0.000 1.049 174 V CA 1.773 63.586 62.300 -0.811 0.000 1.024 174 V CB -0.455 30.736 31.823 -1.054 0.000 0.648 174 V HN 0.346 nan 8.190 nan 0.000 0.447 175 L N -0.345 120.452 121.223 -0.711 0.000 2.042 175 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 175 L C 2.455 179.257 176.870 -0.113 0.000 1.076 175 L CA 1.287 55.873 54.840 -0.423 0.000 0.749 175 L CB -0.675 41.181 42.059 -0.339 0.000 0.893 175 L HN 0.224 nan 8.230 nan 0.000 0.432 176 V N -0.384 119.517 119.914 -0.021 0.000 2.515 176 V HA -0.226 3.894 4.120 -0.000 0.000 0.250 176 V C 2.290 178.588 176.094 0.341 0.000 1.058 176 V CA 1.528 63.931 62.300 0.172 0.000 1.064 176 V CB -0.427 31.605 31.823 0.347 0.000 0.675 176 V HN 0.448 nan 8.190 nan 0.000 0.461 177 E N -0.909 119.469 120.200 0.298 0.000 2.028 177 E HA -0.195 4.155 4.350 -0.000 0.000 0.190 177 E C 2.144 178.968 176.600 0.374 0.000 0.984 177 E CA 1.475 58.096 56.400 0.368 0.000 0.800 177 E CB -0.180 29.649 29.700 0.216 0.000 0.758 177 E HN 0.617 nan 8.360 nan 0.000 0.448 178 W N 0.906 122.250 121.300 0.074 0.000 2.335 178 W HA -0.130 4.530 4.660 -0.000 0.000 0.311 178 W C 1.995 178.530 176.519 0.027 0.000 1.213 178 W CA 0.829 58.189 57.345 0.025 0.000 1.274 178 W CB -0.934 28.506 29.460 -0.032 0.000 1.148 178 W HN 0.105 nan 8.180 nan 0.000 0.498 179 L N 0.271 121.649 121.223 0.258 0.000 2.554 179 L HA 0.061 4.401 4.340 -0.000 0.000 0.226 179 L C 0.934 177.901 176.870 0.161 0.000 1.137 179 L CA 0.279 55.197 54.840 0.131 0.000 0.863 179 L CB -0.506 41.565 42.059 0.020 0.000 0.985 179 L HN -0.133 nan 8.230 nan 0.000 0.451 180 R N 0.909 121.561 120.500 0.253 0.000 3.502 180 R HA -0.220 4.120 4.340 -0.000 0.000 0.266 180 R C -0.316 176.106 176.300 0.203 0.000 1.077 180 R CA 0.788 57.102 56.100 0.356 0.000 0.718 180 R CB -2.388 28.078 30.300 0.276 0.000 1.120 180 R HN 0.407 nan 8.270 nan 0.000 0.457 181 D N -0.162 120.253 120.400 0.025 0.000 2.440 181 D HA 0.294 4.934 4.640 -0.000 0.000 0.252 181 D C -1.517 174.603 176.300 -0.300 0.000 1.180 181 D CA -1.996 51.942 54.000 -0.104 0.000 0.894 181 D CB 1.255 42.078 40.800 0.037 0.000 1.111 181 D HN -0.046 nan 8.370 nan 0.000 0.544 182 P HA 0.028 nan 4.420 nan 0.000 0.267 182 P C 0.999 178.126 177.300 -0.289 0.000 1.289 182 P CA 0.033 62.774 63.100 -0.599 0.000 0.866 182 P CB 0.311 31.302 31.700 -1.182 0.000 1.309 183 S N 0.654 116.235 115.700 -0.199 0.000 2.428 183 S HA -0.260 4.210 4.470 -0.000 0.000 0.240 183 S C 1.873 176.428 174.600 -0.075 0.000 1.036 183 S CA 1.366 59.498 58.200 -0.113 0.000 1.009 183 S CB -1.161 61.995 63.200 -0.073 0.000 0.803 183 S HN 0.296 nan 8.310 nan 0.000 0.486 184 Q N -0.249 119.516 119.800 -0.059 0.000 2.384 184 Q HA 0.127 4.467 4.340 -0.000 0.000 0.207 184 Q C 1.762 177.782 176.000 0.034 0.000 0.904 184 Q CA 0.099 55.893 55.803 -0.015 0.000 0.933 184 Q CB 0.141 28.866 28.738 -0.021 0.000 1.077 184 Q HN 0.478 nan 8.270 nan 0.000 0.522 185 E N 1.342 121.550 120.200 0.013 0.000 2.021 185 E HA -0.211 4.139 4.350 -0.000 0.000 0.200 185 E C 2.004 178.671 176.600 0.112 0.000 1.015 185 E CA 1.182 57.648 56.400 0.109 0.000 0.824 185 E CB -0.444 29.282 29.700 0.044 0.000 0.762 185 E HN 0.351 nan 8.360 nan 0.000 0.454 186 L N 0.667 121.880 121.223 -0.017 0.000 2.042 186 L HA -0.207 4.132 4.340 -0.000 0.000 0.210 186 L C 2.688 179.491 176.870 -0.112 0.000 1.076 186 L CA 1.551 56.330 54.840 -0.102 0.000 0.749 186 L CB -0.459 41.503 42.059 -0.162 0.000 0.893 186 L HN 0.221 nan 8.230 nan 0.000 0.432 187 E N 0.122 120.294 120.200 -0.046 0.000 2.047 187 E HA -0.262 4.088 4.350 -0.000 0.000 0.191 187 E C 2.160 178.766 176.600 0.010 0.000 0.987 187 E CA 1.258 57.639 56.400 -0.032 0.000 0.799 187 E CB -0.131 29.569 29.700 0.001 0.000 0.752 187 E HN 0.342 nan 8.360 nan 0.000 0.449 188 F N 1.591 121.511 119.950 -0.050 0.000 2.069 188 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 188 F C 1.968 177.760 175.800 -0.014 0.000 1.113 188 F CA 1.719 59.698 58.000 -0.034 0.000 1.214 188 F CB -0.360 38.623 39.000 -0.028 0.000 0.978 188 F HN 0.011 nan 8.300 nan 0.000 0.474 189 I N 0.601 121.124 120.570 -0.079 0.000 2.194 189 I HA -0.355 3.815 4.170 -0.000 0.000 0.246 189 I C 2.700 178.655 176.117 -0.270 0.000 1.093 189 I CA 1.355 62.558 61.300 -0.162 0.000 1.355 189 I CB -1.174 36.823 38.000 -0.006 0.000 1.046 189 I HN 0.285 nan 8.210 nan 0.000 0.413 190 A N 0.360 123.044 122.820 -0.226 0.000 1.978 190 A HA -0.306 4.014 4.320 -0.000 0.000 0.220 190 A C 1.972 179.480 177.584 -0.126 0.000 1.170 190 A CA 2.375 54.320 52.037 -0.153 0.000 0.636 190 A CB -0.697 18.202 19.000 -0.168 0.000 0.810 190 A HN 0.502 nan 8.150 nan 0.000 0.448 191 D N -0.607 119.675 120.400 -0.197 0.000 2.149 191 D HA -0.105 4.535 4.640 -0.000 0.000 0.201 191 D C 1.729 177.898 176.300 -0.218 0.000 0.972 191 D CA 0.949 54.840 54.000 -0.182 0.000 0.835 191 D CB -0.068 40.618 40.800 -0.191 0.000 0.966 191 D HN 0.271 nan 8.370 nan 0.000 0.476 192 I N 0.611 120.976 120.570 -0.341 0.000 2.179 192 I HA -0.186 3.984 4.170 -0.000 0.000 0.242 192 I C 2.321 178.349 176.117 -0.148 0.000 1.088 192 I CA 0.907 62.056 61.300 -0.252 0.000 1.357 192 I CB -1.021 36.837 38.000 -0.238 0.000 1.051 192 I HN 0.229 nan 8.210 nan 0.000 0.409 193 L N 0.496 121.607 121.223 -0.186 0.000 2.275 193 L HA -0.192 4.147 4.340 -0.000 0.000 0.215 193 L C 2.062 178.894 176.870 -0.062 0.000 1.119 193 L CA 0.899 55.642 54.840 -0.161 0.000 0.790 193 L CB -0.619 41.276 42.059 -0.273 0.000 0.919 193 L HN 0.313 nan 8.230 nan 0.000 0.443 194 N N -0.134 118.533 118.700 -0.056 0.000 2.396 194 N HA -0.158 4.582 4.740 -0.000 0.000 0.180 194 N C 1.789 177.288 175.510 -0.019 0.000 1.028 194 N CA 1.017 54.053 53.050 -0.023 0.000 0.893 194 N CB 0.210 38.683 38.487 -0.023 0.000 0.967 194 N HN 0.364 nan 8.380 nan 0.000 0.440 195 Q N -1.490 118.292 119.800 -0.030 0.000 2.297 195 Q HA 0.078 4.418 4.340 -0.000 0.000 0.203 195 Q C -0.518 175.486 176.000 0.006 0.000 0.931 195 Q CA 0.632 56.427 55.803 -0.013 0.000 0.885 195 Q CB 0.577 29.301 28.738 -0.023 0.000 0.991 195 Q HN 0.188 nan 8.270 nan 0.000 0.498 196 D N -0.931 119.474 120.400 0.008 0.000 2.328 196 D HA 0.253 4.892 4.640 -0.000 0.000 0.243 196 D C -0.098 176.232 176.300 0.050 0.000 1.324 196 D CA -0.192 53.831 54.000 0.039 0.000 0.966 196 D CB 0.921 41.752 40.800 0.053 0.000 1.324 196 D HN 0.057 nan 8.370 nan 0.000 0.549 197 A N 3.508 126.373 122.820 0.075 0.000 2.139 197 A HA -0.154 4.166 4.320 -0.000 0.000 0.221 197 A C 1.400 179.174 177.584 0.318 0.000 1.159 197 A CA 1.206 53.326 52.037 0.140 0.000 0.662 197 A CB -0.038 19.036 19.000 0.123 0.000 0.796 197 A HN 0.484 nan 8.150 nan 0.000 0.463 198 K N -0.153 120.401 120.400 0.256 0.000 2.478 198 K HA 0.088 4.407 4.320 -0.000 0.000 0.205 198 K C 0.006 176.787 176.600 0.302 0.000 1.033 198 K CA -0.415 56.073 56.287 0.334 0.000 1.091 198 K CB 0.179 32.795 32.500 0.194 0.000 0.844 198 K HN 0.326 nan 8.250 nan 0.000 0.507 199 N N 1.526 120.344 118.700 0.197 0.000 2.429 199 N HA -0.112 4.628 4.740 -0.000 0.000 0.271 199 N C 0.518 176.119 175.510 0.150 0.000 1.272 199 N CA 0.427 53.557 53.050 0.133 0.000 0.921 199 N CB 0.255 38.773 38.487 0.051 0.000 1.128 199 N HN 0.207 nan 8.380 nan 0.000 0.481 200 Y N 4.771 125.070 120.300 -0.000 0.000 2.128 200 Y HA -0.264 4.286 4.550 -0.000 0.000 0.284 200 Y C 2.143 177.869 175.900 -0.289 0.000 1.154 200 Y CA 1.786 59.823 58.100 -0.105 0.000 1.149 200 Y CB -0.027 38.280 38.460 -0.255 0.000 0.976 200 Y HN 0.712 nan 8.280 nan 0.000 0.505 201 H N -1.061 117.903 119.070 -0.177 0.000 2.387 201 H HA -0.145 4.411 4.556 -0.000 0.000 0.299 201 H C 2.288 176.967 175.328 -1.082 0.000 1.099 201 H CA 1.139 56.791 56.048 -0.659 0.000 1.315 201 H CB -0.560 28.592 29.762 -1.017 0.000 1.380 201 H HN 0.514 nan 8.280 nan 0.000 0.513 202 A N 0.853 123.194 122.820 -0.798 0.000 1.858 202 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 202 A C 2.279 179.576 177.584 -0.478 0.000 1.190 202 A CA 1.246 52.801 52.037 -0.804 0.000 0.617 202 A CB -1.175 17.557 19.000 -0.447 0.000 0.827 202 A HN 0.436 nan 8.150 nan 0.000 0.443 203 W N -0.339 120.778 121.300 -0.305 0.000 2.363 203 W HA -0.126 4.534 4.660 -0.000 0.000 0.296 203 W C 2.653 178.987 176.519 -0.309 0.000 1.212 203 W CA 1.331 58.513 57.345 -0.271 0.000 1.260 203 W CB -0.101 29.165 29.460 -0.324 0.000 1.131 203 W HN 0.490 nan 8.180 nan 0.000 0.530 204 Q N -0.455 119.266 119.800 -0.133 0.000 2.079 204 Q HA -0.285 4.055 4.340 -0.000 0.000 0.200 204 Q C 2.084 178.085 176.000 0.002 0.000 0.974 204 Q CA 1.957 57.687 55.803 -0.121 0.000 0.840 204 Q CB -0.346 28.323 28.738 -0.114 0.000 0.898 204 Q HN 0.372 nan 8.270 nan 0.000 0.430 205 H N 0.145 119.142 119.070 -0.122 0.000 2.353 205 H HA -0.069 4.487 4.556 -0.000 0.000 0.300 205 H C 2.102 177.540 175.328 0.184 0.000 1.090 205 H CA 2.019 58.116 56.048 0.081 0.000 1.327 205 H CB 0.099 29.895 29.762 0.057 0.000 1.383 205 H HN 0.108 nan 8.280 nan 0.000 0.508 206 R N 0.094 120.633 120.500 0.066 0.000 2.073 206 R HA -0.157 4.183 4.340 -0.000 0.000 0.234 206 R C 2.323 178.607 176.300 -0.027 0.000 1.134 206 R CA 1.936 58.044 56.100 0.014 0.000 0.952 206 R CB -0.036 30.265 30.300 0.001 0.000 0.850 206 R HN 0.524 nan 8.270 nan 0.000 0.433 207 Q N -0.983 118.772 119.800 -0.074 0.000 2.084 207 Q HA -0.240 4.100 4.340 -0.000 0.000 0.202 207 Q C 1.744 177.740 176.000 -0.007 0.000 0.978 207 Q CA 1.796 57.464 55.803 -0.224 0.000 0.844 207 Q CB -0.291 28.071 28.738 -0.626 0.000 0.898 207 Q HN 0.481 nan 8.270 nan 0.000 0.426 208 W N 0.893 122.123 121.300 -0.118 0.000 2.355 208 W HA -0.214 4.446 4.660 -0.000 0.000 0.309 208 W C 1.853 178.344 176.519 -0.048 0.000 1.206 208 W CA 1.417 58.723 57.345 -0.065 0.000 1.284 208 W CB -0.485 28.922 29.460 -0.089 0.000 1.145 208 W HN -0.170 nan 8.180 nan 0.000 0.502 209 V N 1.538 121.238 119.914 -0.357 0.000 2.255 209 V HA -0.355 3.765 4.120 -0.000 0.000 0.247 209 V C 2.334 178.212 176.094 -0.360 0.000 1.051 209 V CA 2.315 64.311 62.300 -0.507 0.000 1.018 209 V CB -1.046 30.624 31.823 -0.255 0.000 0.641 209 V HN 0.250 nan 8.190 nan 0.000 0.445 210 I N -0.424 119.950 120.570 -0.326 0.000 2.127 210 I HA -0.353 3.817 4.170 -0.000 0.000 0.241 210 I C 2.684 178.390 176.117 -0.686 0.000 1.075 210 I CA 2.207 63.199 61.300 -0.513 0.000 1.334 210 I CB -0.388 37.302 38.000 -0.516 0.000 1.040 210 I HN 0.375 nan 8.210 nan 0.000 0.405 211 Q N 0.723 120.257 119.800 -0.444 0.000 2.046 211 Q HA -0.285 4.055 4.340 -0.000 0.000 0.200 211 Q C 2.093 177.977 176.000 -0.194 0.000 0.975 211 Q CA 1.933 57.632 55.803 -0.173 0.000 0.836 211 Q CB 0.006 28.840 28.738 0.160 0.000 0.896 211 Q HN 0.317 nan 8.270 nan 0.000 0.428 212 E N -0.383 119.558 120.200 -0.432 0.000 2.077 212 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 212 E C 0.671 176.866 176.600 -0.675 0.000 0.989 212 E CA 1.390 57.419 56.400 -0.617 0.000 0.800 212 E CB -0.098 28.929 29.700 -1.122 0.000 0.746 212 E HN 0.457 nan 8.360 nan 0.000 0.452 213 F N 0.491 120.216 119.950 -0.376 0.000 2.639 213 F HA 0.359 4.886 4.527 -0.000 0.000 0.302 213 F C -0.023 175.668 175.800 -0.182 0.000 1.097 213 F CA -0.219 57.634 58.000 -0.245 0.000 1.294 213 F CB 0.162 39.004 39.000 -0.262 0.000 1.027 213 F HN -0.193 nan 8.300 nan 0.000 0.550 214 K N 1.115 121.465 120.400 -0.083 0.000 3.257 214 K HA -0.205 4.115 4.320 -0.000 0.000 0.270 214 K C -0.382 176.158 176.600 -0.100 0.000 0.984 214 K CA 0.262 56.538 56.287 -0.017 0.000 0.739 214 K CB -1.992 30.614 32.500 0.177 0.000 1.351 214 K HN 0.382 nan 8.250 nan 0.000 0.463 215 L N 0.062 121.076 121.223 -0.348 0.000 2.923 215 L HA 0.159 4.499 4.340 -0.000 0.000 0.231 215 L C 1.001 177.724 176.870 -0.245 0.000 1.300 215 L CA -0.486 54.225 54.840 -0.214 0.000 1.184 215 L CB -0.400 41.546 42.059 -0.189 0.000 1.511 215 L HN 0.334 nan 8.230 nan 0.000 0.448 216 W N -0.719 120.578 121.300 -0.005 0.000 2.523 216 W HA -0.026 4.634 4.660 -0.000 0.000 0.278 216 W C 1.836 178.347 176.519 -0.013 0.000 1.236 216 W CA -0.095 57.242 57.345 -0.014 0.000 1.306 216 W CB -0.139 29.290 29.460 -0.052 0.000 1.101 216 W HN 0.324 nan 8.180 nan 0.000 0.577 217 D N 0.626 121.146 120.400 0.200 0.000 2.263 217 D HA -0.250 4.390 4.640 -0.000 0.000 0.193 217 D C 0.862 177.207 176.300 0.075 0.000 1.013 217 D CA 1.791 55.856 54.000 0.108 0.000 0.892 217 D CB -0.602 40.239 40.800 0.067 0.000 0.909 217 D HN 0.342 nan 8.370 nan 0.000 0.449 218 N N -1.166 117.573 118.700 0.065 0.000 2.177 218 N HA 0.055 4.794 4.740 -0.000 0.000 0.218 218 N C 0.942 176.506 175.510 0.091 0.000 1.182 218 N CA -0.115 52.968 53.050 0.055 0.000 0.882 218 N CB 0.795 39.296 38.487 0.024 0.000 1.052 218 N HN -0.056 nan 8.380 nan 0.000 0.519 219 E N 0.947 121.221 120.200 0.123 0.000 2.106 219 E HA -0.054 4.295 4.350 -0.000 0.000 0.192 219 E C 1.556 178.274 176.600 0.196 0.000 0.984 219 E CA 0.688 57.203 56.400 0.191 0.000 0.806 219 E CB -0.058 29.777 29.700 0.226 0.000 0.750 219 E HN 0.228 nan 8.360 nan 0.000 0.458 220 L N 0.719 122.014 121.223 0.121 0.000 2.131 220 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 220 L C 1.889 178.768 176.870 0.015 0.000 1.092 220 L CA 1.776 56.643 54.840 0.045 0.000 0.759 220 L CB -0.396 41.657 42.059 -0.009 0.000 0.903 220 L HN 0.191 nan 8.230 nan 0.000 0.435 221 Q N -2.289 117.542 119.800 0.051 0.000 2.083 221 Q HA -0.232 4.107 4.340 -0.000 0.000 0.198 221 Q C 2.092 178.143 176.000 0.086 0.000 0.969 221 Q CA 1.723 57.549 55.803 0.038 0.000 0.838 221 Q CB -0.435 28.332 28.738 0.049 0.000 0.900 221 Q HN 0.545 nan 8.270 nan 0.000 0.436 222 Y N 1.243 121.545 120.300 0.005 0.000 2.128 222 Y HA -0.269 4.281 4.550 -0.000 0.000 0.284 222 Y C 2.097 178.011 175.900 0.023 0.000 1.154 222 Y CA 1.124 59.238 58.100 0.024 0.000 1.149 222 Y CB -0.477 38.018 38.460 0.058 0.000 0.976 222 Y HN -0.148 nan 8.280 nan 0.000 0.505 223 V N 0.628 120.553 119.914 0.018 0.000 2.282 223 V HA -0.353 3.767 4.120 -0.000 0.000 0.249 223 V C 2.182 178.141 176.094 -0.224 0.000 1.057 223 V CA 2.316 64.538 62.300 -0.129 0.000 1.032 223 V CB -0.712 31.060 31.823 -0.085 0.000 0.645 223 V HN 0.396 nan 8.190 nan 0.000 0.447 224 D N -0.737 119.554 120.400 -0.181 0.000 2.117 224 D HA -0.211 4.429 4.640 -0.000 0.000 0.197 224 D C 2.156 178.365 176.300 -0.152 0.000 0.987 224 D CA 1.554 55.440 54.000 -0.191 0.000 0.829 224 D CB -0.235 40.465 40.800 -0.167 0.000 0.961 224 D HN 0.595 nan 8.370 nan 0.000 0.460 225 Q N 0.426 120.145 119.800 -0.134 0.000 2.045 225 Q HA -0.162 4.178 4.340 -0.000 0.000 0.206 225 Q C 2.416 178.321 176.000 -0.158 0.000 0.991 225 Q CA 1.182 56.915 55.803 -0.117 0.000 0.851 225 Q CB -0.129 28.557 28.738 -0.087 0.000 0.911 225 Q HN 0.277 nan 8.270 nan 0.000 0.418 226 L N 0.291 121.358 121.223 -0.259 0.000 2.093 226 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 226 L C 2.527 179.289 176.870 -0.179 0.000 1.085 226 L CA 0.763 55.465 54.840 -0.229 0.000 0.755 226 L CB -0.462 41.422 42.059 -0.292 0.000 0.904 226 L HN 0.350 nan 8.230 nan 0.000 0.435 227 L N 0.061 121.145 121.223 -0.231 0.000 2.191 227 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 227 L C 2.715 179.507 176.870 -0.129 0.000 1.103 227 L CA 1.174 55.865 54.840 -0.250 0.000 0.769 227 L CB -0.374 41.463 42.059 -0.370 0.000 0.908 227 L HN 0.294 nan 8.230 nan 0.000 0.438 228 K N 0.361 120.704 120.400 -0.095 0.000 2.062 228 K HA -0.173 4.147 4.320 -0.000 0.000 0.205 228 K C 1.861 178.438 176.600 -0.038 0.000 1.051 228 K CA 1.195 57.453 56.287 -0.047 0.000 0.941 228 K CB 0.123 32.600 32.500 -0.038 0.000 0.719 228 K HN 0.301 nan 8.250 nan 0.000 0.440 229 E N 0.019 120.190 120.200 -0.050 0.000 2.051 229 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 229 E C 0.046 176.636 176.600 -0.017 0.000 0.991 229 E CA 0.988 57.370 56.400 -0.031 0.000 0.799 229 E CB 0.192 29.869 29.700 -0.038 0.000 0.748 229 E HN 0.158 nan 8.360 nan 0.000 0.449 230 D N -0.500 119.885 120.400 -0.025 0.000 2.323 230 D HA 0.020 4.660 4.640 -0.000 0.000 0.242 230 D C -0.313 175.984 176.300 -0.006 0.000 1.347 230 D CA -0.180 53.820 54.000 0.000 0.000 0.988 230 D CB 1.658 42.469 40.800 0.017 0.000 1.314 230 D HN -0.091 nan 8.370 nan 0.000 0.564 231 V N 4.760 124.686 119.914 0.019 0.000 3.444 231 V HA 0.042 4.161 4.120 -0.000 0.000 0.271 231 V C 1.519 177.741 176.094 0.212 0.000 1.188 231 V CA 1.172 63.508 62.300 0.059 0.000 1.168 231 V CB -0.428 31.442 31.823 0.079 0.000 0.810 231 V HN 0.392 nan 8.190 nan 0.000 0.500 232 R N 0.304 120.891 120.500 0.145 0.000 2.334 232 R HA 0.163 4.503 4.340 -0.000 0.000 0.216 232 R C 0.676 177.075 176.300 0.166 0.000 0.905 232 R CA -0.199 56.001 56.100 0.167 0.000 1.064 232 R CB -0.102 30.259 30.300 0.102 0.000 1.046 232 R HN 0.317 nan 8.270 nan 0.000 0.508 233 N N 1.928 120.705 118.700 0.128 0.000 2.434 233 N HA -0.062 4.678 4.740 -0.000 0.000 0.273 233 N C 0.481 176.070 175.510 0.132 0.000 1.210 233 N CA 0.207 53.307 53.050 0.084 0.000 0.992 233 N CB 0.330 38.824 38.487 0.013 0.000 1.355 233 N HN 0.073 nan 8.380 nan 0.000 0.495 234 N N 1.319 120.113 118.700 0.155 0.000 2.192 234 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 234 N C 1.077 176.593 175.510 0.011 0.000 1.013 234 N CA 1.361 54.508 53.050 0.163 0.000 0.863 234 N CB 0.215 38.750 38.487 0.080 0.000 0.990 234 N HN 0.321 nan 8.380 nan 0.000 0.430 235 S N -1.168 114.447 115.700 -0.142 0.000 2.447 235 S HA -0.040 4.430 4.470 -0.000 0.000 0.233 235 S C 1.843 175.999 174.600 -0.741 0.000 1.006 235 S CA 0.759 58.666 58.200 -0.488 0.000 0.957 235 S CB -0.015 62.807 63.200 -0.630 0.000 0.773 235 S HN 0.193 nan 8.310 nan 0.000 0.507 236 V N -0.567 119.074 119.914 -0.455 0.000 2.535 236 V HA -0.029 4.091 4.120 -0.000 0.000 0.246 236 V C 1.755 177.647 176.094 -0.338 0.000 1.045 236 V CA 0.924 62.942 62.300 -0.470 0.000 1.058 236 V CB -0.721 30.896 31.823 -0.343 0.000 0.689 236 V HN 0.557 nan 8.190 nan 0.000 0.461 237 W N 0.843 122.014 121.300 -0.216 0.000 2.363 237 W HA -0.148 4.512 4.660 -0.000 0.000 0.296 237 W C 2.516 178.977 176.519 -0.096 0.000 1.212 237 W CA 1.667 58.893 57.345 -0.199 0.000 1.260 237 W CB -0.469 28.900 29.460 -0.151 0.000 1.131 237 W HN 0.313 nan 8.180 nan 0.000 0.530 238 N N 0.426 119.196 118.700 0.115 0.000 2.084 238 N HA -0.271 4.469 4.740 -0.000 0.000 0.190 238 N C 1.747 177.332 175.510 0.124 0.000 1.030 238 N CA 1.937 55.043 53.050 0.094 0.000 0.849 238 N CB -0.473 37.962 38.487 -0.085 0.000 1.012 238 N HN 0.014 nan 8.380 nan 0.000 0.423 239 Q N 0.715 120.458 119.800 -0.095 0.000 2.181 239 Q HA -0.095 4.245 4.340 -0.000 0.000 0.205 239 Q C 2.094 178.236 176.000 0.236 0.000 0.980 239 Q CA 1.420 57.242 55.803 0.032 0.000 0.862 239 Q CB -0.259 28.354 28.738 -0.209 0.000 0.905 239 Q HN 0.372 nan 8.270 nan 0.000 0.429 240 R N -1.308 119.267 120.500 0.124 0.000 2.070 240 R HA -0.205 4.135 4.340 -0.000 0.000 0.233 240 R C 2.112 178.613 176.300 0.335 0.000 1.137 240 R CA 1.673 57.853 56.100 0.134 0.000 0.945 240 R CB -0.569 29.698 30.300 -0.054 0.000 0.845 240 R HN 0.464 nan 8.270 nan 0.000 0.430 241 Y N 0.140 120.684 120.300 0.406 0.000 2.224 241 Y HA -0.279 4.271 4.550 -0.000 0.000 0.289 241 Y C 1.931 178.079 175.900 0.413 0.000 1.146 241 Y CA 1.850 60.269 58.100 0.532 0.000 1.182 241 Y CB -0.317 38.423 38.460 0.466 0.000 0.983 241 Y HN 0.158 nan 8.280 nan 0.000 0.524 242 F N -0.278 119.929 119.950 0.428 0.000 2.102 242 F HA -0.229 4.298 4.527 -0.000 0.000 0.298 242 F C 2.054 178.041 175.800 0.312 0.000 1.105 242 F CA 1.899 60.113 58.000 0.356 0.000 1.239 242 F CB -0.908 38.261 39.000 0.281 0.000 0.991 242 F HN -0.111 nan 8.300 nan 0.000 0.474 243 V N 0.873 120.906 119.914 0.199 0.000 2.307 243 V HA -0.292 3.828 4.120 -0.000 0.000 0.245 243 V C 2.488 178.500 176.094 -0.137 0.000 1.045 243 V CA 2.115 64.472 62.300 0.095 0.000 1.024 243 V CB -0.629 31.328 31.823 0.223 0.000 0.651 243 V HN 0.363 nan 8.190 nan 0.000 0.449 244 I N 1.163 121.648 120.570 -0.141 0.000 2.113 244 I HA -0.231 3.939 4.170 -0.000 0.000 0.238 244 I C 2.761 178.611 176.117 -0.445 0.000 1.070 244 I CA 1.883 62.965 61.300 -0.364 0.000 1.332 244 I CB -0.675 36.996 38.000 -0.547 0.000 1.044 244 I HN 0.483 nan 8.210 nan 0.000 0.402 245 S N 0.803 116.308 115.700 -0.326 0.000 2.420 245 S HA -0.192 4.278 4.470 -0.000 0.000 0.237 245 S C 1.604 176.048 174.600 -0.259 0.000 1.023 245 S CA 1.428 59.503 58.200 -0.208 0.000 0.991 245 S CB -0.526 62.607 63.200 -0.112 0.000 0.792 245 S HN 0.454 nan 8.310 nan 0.000 0.488 246 N N 0.960 119.405 118.700 -0.427 0.000 2.299 246 N HA 0.086 4.826 4.740 -0.000 0.000 0.187 246 N C 1.435 176.434 175.510 -0.851 0.000 1.099 246 N CA 1.253 53.904 53.050 -0.666 0.000 0.867 246 N CB 0.457 38.319 38.487 -1.042 0.000 0.974 246 N HN 0.841 nan 8.380 nan 0.000 0.477 247 T N -2.363 111.794 114.554 -0.660 0.000 3.571 247 T HA -0.012 4.338 4.350 -0.000 0.000 0.217 247 T C 1.999 176.479 174.700 -0.368 0.000 0.925 247 T CA 1.031 62.792 62.100 -0.565 0.000 1.376 247 T CB -0.744 67.854 68.868 -0.450 0.000 1.375 247 T HN 0.051 nan 8.240 nan 0.000 0.404 248 T N -0.679 113.683 114.554 -0.319 0.000 3.014 248 T HA 0.460 4.810 4.350 -0.000 0.000 0.263 248 T C 1.422 175.974 174.700 -0.247 0.000 1.078 248 T CA 0.670 62.619 62.100 -0.252 0.000 1.135 248 T CB -1.056 67.671 68.868 -0.235 0.000 0.895 248 T HN 1.506 nan 8.240 nan 0.000 0.480 249 G N 0.381 108.992 108.800 -0.314 0.000 2.795 249 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.664 249 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.664 249 G C -0.272 174.453 174.900 -0.291 0.000 1.381 249 G CA -0.197 44.766 45.100 -0.228 0.000 0.853 249 G HN 0.325 nan 8.290 nan 0.000 0.545 250 Y N 0.415 120.646 120.300 -0.115 0.000 2.458 250 Y HA 0.201 4.750 4.550 -0.000 0.000 0.256 250 Y C 2.475 178.357 175.900 -0.029 0.000 1.159 250 Y CA 0.323 58.375 58.100 -0.079 0.000 1.261 250 Y CB 0.415 38.822 38.460 -0.089 0.000 1.119 250 Y HN 0.471 nan 8.280 nan 0.000 0.524 251 N N 0.132 118.883 118.700 0.086 0.000 2.331 251 N HA -0.136 4.604 4.740 -0.000 0.000 0.180 251 N C 0.306 175.837 175.510 0.036 0.000 1.019 251 N CA 0.843 53.931 53.050 0.063 0.000 0.881 251 N CB -0.176 38.332 38.487 0.036 0.000 0.972 251 N HN 0.315 nan 8.380 nan 0.000 0.435 252 D N 1.443 121.842 120.400 -0.002 0.000 2.389 252 D HA -0.019 4.621 4.640 -0.000 0.000 0.263 252 D C 0.838 177.146 176.300 0.014 0.000 1.255 252 D CA 0.048 54.040 54.000 -0.013 0.000 0.914 252 D CB 0.606 41.375 40.800 -0.052 0.000 1.116 252 D HN 0.109 nan 8.370 nan 0.000 0.502 253 R N 2.975 123.493 120.500 0.030 0.000 2.193 253 R HA -0.124 4.216 4.340 -0.000 0.000 0.229 253 R C 1.884 178.209 176.300 0.042 0.000 1.110 253 R CA 1.173 57.305 56.100 0.054 0.000 0.988 253 R CB 0.023 30.356 30.300 0.054 0.000 0.871 253 R HN 0.464 nan 8.270 nan 0.000 0.458 254 A N 0.523 123.352 122.820 0.016 0.000 1.929 254 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 254 A C 2.262 179.846 177.584 -0.000 0.000 1.176 254 A CA 0.889 52.930 52.037 0.007 0.000 0.628 254 A CB -0.150 18.845 19.000 -0.007 0.000 0.816 254 A HN 0.092 nan 8.150 nan 0.000 0.444 255 V N -0.242 119.659 119.914 -0.021 0.000 2.379 255 V HA -0.185 3.934 4.120 -0.000 0.000 0.245 255 V C 2.448 178.545 176.094 0.004 0.000 1.044 255 V CA 1.741 64.010 62.300 -0.053 0.000 1.036 255 V CB -0.752 30.987 31.823 -0.139 0.000 0.664 255 V HN 0.560 nan 8.190 nan 0.000 0.453 256 L N 0.715 121.972 121.223 0.056 0.000 2.012 256 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 256 L C 2.454 179.383 176.870 0.097 0.000 1.073 256 L CA 2.413 57.331 54.840 0.130 0.000 0.748 256 L CB -0.784 41.363 42.059 0.147 0.000 0.891 256 L HN 0.417 nan 8.230 nan 0.000 0.431 257 E N -0.126 120.117 120.200 0.073 0.000 2.077 257 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 257 E C 2.454 179.093 176.600 0.065 0.000 0.989 257 E CA 1.584 58.021 56.400 0.061 0.000 0.800 257 E CB -0.361 29.369 29.700 0.051 0.000 0.746 257 E HN 0.444 nan 8.360 nan 0.000 0.452 258 R N 0.074 120.609 120.500 0.059 0.000 2.083 258 R HA -0.170 4.170 4.340 -0.000 0.000 0.237 258 R C 1.899 178.277 176.300 0.131 0.000 1.137 258 R CA 1.712 57.851 56.100 0.065 0.000 0.951 258 R CB -0.134 30.180 30.300 0.022 0.000 0.851 258 R HN 0.147 nan 8.270 nan 0.000 0.434 259 E N 0.117 120.413 120.200 0.161 0.000 2.072 259 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 259 E C 2.108 178.878 176.600 0.283 0.000 0.985 259 E CA 1.126 57.705 56.400 0.297 0.000 0.801 259 E CB -0.287 29.634 29.700 0.370 0.000 0.750 259 E HN 0.201 nan 8.360 nan 0.000 0.452 260 V N 1.855 121.854 119.914 0.143 0.000 2.407 260 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 260 V C 2.479 178.594 176.094 0.035 0.000 1.055 260 V CA 1.505 63.833 62.300 0.046 0.000 1.049 260 V CB -0.401 31.408 31.823 -0.024 0.000 0.662 260 V HN 0.199 nan 8.190 nan 0.000 0.455 261 Q N -0.926 118.915 119.800 0.069 0.000 2.016 261 Q HA -0.205 4.134 4.340 -0.000 0.000 0.200 261 Q C 2.179 178.225 176.000 0.076 0.000 0.978 261 Q CA 2.064 57.896 55.803 0.049 0.000 0.833 261 Q CB -0.620 28.155 28.738 0.063 0.000 0.895 261 Q HN 0.752 nan 8.270 nan 0.000 0.427 262 Y N 1.838 122.161 120.300 0.039 0.000 2.114 262 Y HA -0.267 4.283 4.550 -0.000 0.000 0.282 262 Y C 2.263 178.214 175.900 0.084 0.000 1.165 262 Y CA 2.238 60.372 58.100 0.057 0.000 1.148 262 Y CB -0.570 37.939 38.460 0.082 0.000 0.972 262 Y HN 0.102 nan 8.280 nan 0.000 0.504 263 T N 1.139 115.718 114.554 0.042 0.000 2.788 263 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 263 T C 2.077 176.620 174.700 -0.261 0.000 1.044 263 T CA 1.649 63.708 62.100 -0.068 0.000 1.139 263 T CB -0.521 68.415 68.868 0.112 0.000 0.867 263 T HN 0.317 nan 8.240 nan 0.000 0.454 264 L N 0.708 121.794 121.223 -0.229 0.000 2.093 264 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 264 L C 2.812 179.518 176.870 -0.273 0.000 1.085 264 L CA 1.170 55.827 54.840 -0.305 0.000 0.755 264 L CB -0.413 41.508 42.059 -0.230 0.000 0.904 264 L HN 0.203 nan 8.230 nan 0.000 0.435 265 E N 0.182 120.255 120.200 -0.212 0.000 2.110 265 E HA -0.223 4.126 4.350 -0.000 0.000 0.193 265 E C 2.160 178.631 176.600 -0.215 0.000 0.988 265 E CA 1.448 57.740 56.400 -0.180 0.000 0.804 265 E CB -0.005 29.620 29.700 -0.125 0.000 0.745 265 E HN 0.218 nan 8.360 nan 0.000 0.458 266 M N -0.101 119.318 119.600 -0.301 0.000 2.200 266 M HA -0.013 4.466 4.480 -0.000 0.000 0.265 266 M C 2.335 178.509 176.300 -0.210 0.000 1.066 266 M CA 1.028 56.187 55.300 -0.236 0.000 1.127 266 M CB -0.669 31.808 32.600 -0.206 0.000 1.379 266 M HN 0.207 nan 8.290 nan 0.000 0.420 267 I N 0.132 120.501 120.570 -0.336 0.000 2.286 267 I HA -0.304 3.866 4.170 -0.000 0.000 0.248 267 I C 2.248 178.217 176.117 -0.246 0.000 1.115 267 I CA 1.250 62.288 61.300 -0.436 0.000 1.392 267 I CB -0.378 37.127 38.000 -0.825 0.000 1.065 267 I HN 0.326 nan 8.210 nan 0.000 0.418 268 K N 0.712 120.983 120.400 -0.216 0.000 2.097 268 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 268 K C 2.078 178.661 176.600 -0.028 0.000 1.050 268 K CA 1.109 57.321 56.287 -0.125 0.000 0.938 268 K CB -0.076 32.344 32.500 -0.134 0.000 0.718 268 K HN 0.294 nan 8.250 nan 0.000 0.442 269 L N 0.360 121.555 121.223 -0.047 0.000 2.109 269 L HA -0.063 4.277 4.340 -0.000 0.000 0.207 269 L C 0.572 177.462 176.870 0.033 0.000 1.086 269 L CA 0.680 55.517 54.840 -0.005 0.000 0.760 269 L CB 0.229 42.273 42.059 -0.024 0.000 0.910 269 L HN -0.088 nan 8.230 nan 0.000 0.437 270 V N -0.595 119.335 119.914 0.026 0.000 2.564 270 V HA 0.170 4.290 4.120 -0.000 0.000 0.259 270 V C -1.834 174.318 176.094 0.096 0.000 0.936 270 V CA -0.681 61.666 62.300 0.079 0.000 0.867 270 V CB 1.092 32.955 31.823 0.067 0.000 1.076 270 V HN -0.032 nan 8.190 nan 0.000 0.476 271 P HA -0.144 nan 4.420 nan 0.000 0.218 271 P C 0.740 178.142 177.300 0.169 0.000 1.146 271 P CA 1.522 64.737 63.100 0.192 0.000 0.820 271 P CB 0.070 31.927 31.700 0.262 0.000 0.778 272 H N -3.199 116.034 119.070 0.270 0.000 2.505 272 H HA 0.172 4.728 4.556 -0.000 0.000 0.289 272 H C 0.292 175.640 175.328 0.033 0.000 1.052 272 H CA -0.382 55.838 56.048 0.287 0.000 1.156 272 H CB -0.739 29.204 29.762 0.302 0.000 1.507 272 H HN -0.015 nan 8.280 nan 0.000 0.548 273 N N 1.419 120.156 118.700 0.061 0.000 2.482 273 N HA -0.055 4.685 4.740 -0.000 0.000 0.242 273 N C 1.137 176.547 175.510 -0.166 0.000 1.100 273 N CA 0.041 53.075 53.050 -0.027 0.000 0.946 273 N CB 0.588 39.085 38.487 0.016 0.000 1.227 273 N HN 0.387 nan 8.380 nan 0.000 0.508 274 E N 2.139 122.131 120.200 -0.347 0.000 2.209 274 E HA -0.194 4.155 4.350 -0.000 0.000 0.196 274 E C 0.899 177.378 176.600 -0.202 0.000 0.993 274 E CA 0.920 57.070 56.400 -0.416 0.000 0.819 274 E CB 0.204 29.710 29.700 -0.322 0.000 0.745 274 E HN 0.633 nan 8.360 nan 0.000 0.477 275 S N 0.288 115.859 115.700 -0.214 0.000 2.353 275 S HA -0.232 4.238 4.470 -0.000 0.000 0.222 275 S C 2.028 176.167 174.600 -0.768 0.000 1.035 275 S CA 1.234 59.201 58.200 -0.388 0.000 1.025 275 S CB -0.397 62.626 63.200 -0.293 0.000 0.902 275 S HN 0.531 nan 8.310 nan 0.000 0.440 276 A N 0.496 122.800 122.820 -0.861 0.000 1.892 276 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 276 A C 1.876 179.133 177.584 -0.546 0.000 1.188 276 A CA 1.745 53.163 52.037 -1.033 0.000 0.631 276 A CB -1.235 17.369 19.000 -0.659 0.000 0.822 276 A HN 0.697 nan 8.150 nan 0.000 0.447 277 W N 0.389 121.470 121.300 -0.364 0.000 2.338 277 W HA -0.167 4.493 4.660 -0.000 0.000 0.304 277 W C 2.168 178.647 176.519 -0.067 0.000 1.212 277 W CA 1.216 58.458 57.345 -0.171 0.000 1.264 277 W CB -0.343 29.047 29.460 -0.117 0.000 1.142 277 W HN 0.348 nan 8.180 nan 0.000 0.512 278 N N -0.944 117.806 118.700 0.083 0.000 2.244 278 N HA -0.215 4.525 4.740 -0.000 0.000 0.183 278 N C 1.354 176.869 175.510 0.008 0.000 1.016 278 N CA 1.336 54.410 53.050 0.041 0.000 0.866 278 N CB -1.060 37.414 38.487 -0.022 0.000 0.980 278 N HN 0.254 nan 8.380 nan 0.000 0.430 279 Y N 1.159 121.323 120.300 -0.227 0.000 2.263 279 Y HA -0.027 4.523 4.550 -0.000 0.000 0.292 279 Y C 2.138 178.003 175.900 -0.059 0.000 1.130 279 Y CA 0.627 58.633 58.100 -0.158 0.000 1.179 279 Y CB -0.328 37.938 38.460 -0.323 0.000 0.998 279 Y HN -0.049 nan 8.280 nan 0.000 0.532 280 L N 1.232 122.415 121.223 -0.067 0.000 1.994 280 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 280 L C 2.434 179.336 176.870 0.052 0.000 1.071 280 L CA 2.338 57.142 54.840 -0.060 0.000 0.745 280 L CB -1.010 40.999 42.059 -0.084 0.000 0.892 280 L HN 0.231 nan 8.230 nan 0.000 0.431 281 K N -1.024 119.527 120.400 0.253 0.000 2.209 281 K HA -0.100 4.220 4.320 -0.000 0.000 0.204 281 K C 1.914 178.466 176.600 -0.079 0.000 1.048 281 K CA 1.207 57.544 56.287 0.085 0.000 0.940 281 K CB -0.488 31.983 32.500 -0.048 0.000 0.729 281 K HN 0.503 nan 8.250 nan 0.000 0.451 282 G N 1.686 110.409 108.800 -0.129 0.000 2.408 282 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.217 282 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.217 282 G C 1.426 176.184 174.900 -0.236 0.000 1.150 282 G CA 0.902 45.887 45.100 -0.191 0.000 0.776 282 G HN 0.517 nan 8.290 nan 0.000 0.542 283 I N -2.355 118.000 120.570 -0.359 0.000 3.684 283 I HA 0.344 4.514 4.170 -0.000 0.000 0.304 283 I C 1.626 177.579 176.117 -0.274 0.000 1.278 283 I CA 0.508 61.549 61.300 -0.431 0.000 1.272 283 I CB 0.076 37.683 38.000 -0.656 0.000 1.029 283 I HN 0.052 nan 8.210 nan 0.000 0.458 284 L N 0.572 121.676 121.223 -0.199 0.000 2.749 284 L HA 0.146 4.486 4.340 -0.000 0.000 0.242 284 L C 2.554 179.427 176.870 0.005 0.000 1.103 284 L CA 0.166 54.912 54.840 -0.156 0.000 0.906 284 L CB -0.180 41.690 42.059 -0.315 0.000 1.228 284 L HN 0.268 nan 8.230 nan 0.000 0.517 285 Q N 0.459 120.237 119.800 -0.038 0.000 2.096 285 Q HA -0.232 4.108 4.340 -0.000 0.000 0.204 285 Q C 0.970 176.982 176.000 0.020 0.000 0.982 285 Q CA 1.915 57.707 55.803 -0.018 0.000 0.850 285 Q CB -0.324 28.378 28.738 -0.060 0.000 0.901 285 Q HN 0.349 nan 8.270 nan 0.000 0.422 286 D N 0.740 121.150 120.400 0.018 0.000 2.104 286 D HA -0.128 4.512 4.640 -0.000 0.000 0.194 286 D C 2.115 178.450 176.300 0.058 0.000 0.994 286 D CA 1.069 55.089 54.000 0.033 0.000 0.830 286 D CB -0.148 40.672 40.800 0.034 0.000 0.959 286 D HN 0.225 nan 8.370 nan 0.000 0.452 287 R N 0.086 120.644 120.500 0.097 0.000 2.115 287 R HA 0.105 4.445 4.340 -0.000 0.000 0.230 287 R C 0.962 177.316 176.300 0.090 0.000 1.111 287 R CA 0.861 57.023 56.100 0.105 0.000 0.976 287 R CB -0.381 30.026 30.300 0.177 0.000 0.870 287 R HN 0.251 nan 8.270 nan 0.000 0.445 288 G N -0.073 108.809 108.800 0.137 0.000 3.239 288 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.666 288 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.666 288 G C 0.371 175.388 174.900 0.194 0.000 1.313 288 G CA -0.717 44.446 45.100 0.104 0.000 1.001 288 G HN 0.086 nan 8.290 nan 0.000 0.573 289 L N 1.592 122.902 121.223 0.144 0.000 2.079 289 L HA -0.139 4.200 4.340 -0.000 0.000 0.210 289 L C 3.080 180.086 176.870 0.226 0.000 1.081 289 L CA 2.211 57.166 54.840 0.192 0.000 0.752 289 L CB -0.414 41.664 42.059 0.031 0.000 0.896 289 L HN 0.877 nan 8.230 nan 0.000 0.433 290 S N -1.110 114.660 115.700 0.117 0.000 2.547 290 S HA -0.079 4.391 4.470 -0.000 0.000 0.235 290 S C 1.681 176.298 174.600 0.028 0.000 0.980 290 S CA 0.403 58.651 58.200 0.079 0.000 0.941 290 S CB -0.161 63.066 63.200 0.046 0.000 0.763 290 S HN 0.300 nan 8.310 nan 0.000 0.532 291 K N 0.618 120.995 120.400 -0.037 0.000 2.432 291 K HA 0.108 4.428 4.320 -0.000 0.000 0.196 291 K C -0.544 175.774 176.600 -0.470 0.000 1.038 291 K CA 0.454 56.559 56.287 -0.304 0.000 0.986 291 K CB -0.288 31.910 32.500 -0.504 0.000 0.782 291 K HN 0.631 nan 8.250 nan 0.000 0.485 292 Y N 1.744 122.068 120.300 0.040 0.000 2.960 292 Y HA 0.188 4.738 4.550 -0.000 0.000 0.343 292 Y C -1.438 174.488 175.900 0.042 0.000 1.106 292 Y CA -2.338 55.787 58.100 0.041 0.000 1.221 292 Y CB 0.739 39.229 38.460 0.051 0.000 1.232 292 Y HN -0.039 nan 8.280 nan 0.000 0.577 293 P HA -0.196 nan 4.420 nan 0.000 0.217 293 P C 0.652 178.004 177.300 0.085 0.000 1.148 293 P CA 1.509 64.660 63.100 0.085 0.000 0.828 293 P CB 0.611 32.338 31.700 0.045 0.000 0.783 294 N N -0.192 118.561 118.700 0.089 0.000 2.270 294 N HA -0.088 4.652 4.740 -0.000 0.000 0.181 294 N C 1.860 177.403 175.510 0.056 0.000 1.016 294 N CA 0.495 53.583 53.050 0.064 0.000 0.870 294 N CB -1.004 37.517 38.487 0.057 0.000 0.979 294 N HN 0.106 nan 8.380 nan 0.000 0.431 295 L N 1.349 122.622 121.223 0.082 0.000 2.012 295 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 295 L C 2.083 178.976 176.870 0.038 0.000 1.073 295 L CA 1.280 56.146 54.840 0.043 0.000 0.748 295 L CB -1.029 41.075 42.059 0.075 0.000 0.891 295 L HN 0.096 nan 8.230 nan 0.000 0.431 296 L N -0.131 121.138 121.223 0.076 0.000 2.043 296 L HA -0.261 4.078 4.340 -0.000 0.000 0.212 296 L C 2.121 179.018 176.870 0.045 0.000 1.075 296 L CA 2.157 57.034 54.840 0.061 0.000 0.752 296 L CB -1.109 40.996 42.059 0.077 0.000 0.891 296 L HN 0.492 nan 8.230 nan 0.000 0.432 297 N N -1.294 117.432 118.700 0.045 0.000 2.058 297 N HA -0.214 4.525 4.740 -0.000 0.000 0.191 297 N C 1.737 177.256 175.510 0.015 0.000 1.037 297 N CA 1.406 54.477 53.050 0.035 0.000 0.848 297 N CB -0.195 38.311 38.487 0.032 0.000 1.021 297 N HN 0.533 nan 8.380 nan 0.000 0.422 298 Q N 0.881 120.681 119.800 -0.001 0.000 2.077 298 Q HA -0.161 4.179 4.340 -0.000 0.000 0.206 298 Q C 2.282 178.260 176.000 -0.036 0.000 0.989 298 Q CA 1.202 56.988 55.803 -0.028 0.000 0.853 298 Q CB -0.263 28.444 28.738 -0.053 0.000 0.907 298 Q HN 0.447 nan 8.270 nan 0.000 0.418 299 L N 0.300 121.504 121.223 -0.032 0.000 2.046 299 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 299 L C 2.389 179.270 176.870 0.018 0.000 1.077 299 L CA 0.874 55.707 54.840 -0.012 0.000 0.747 299 L CB -0.479 41.582 42.059 0.004 0.000 0.896 299 L HN 0.270 nan 8.230 nan 0.000 0.432 300 L N -0.388 120.851 121.223 0.026 0.000 2.131 300 L HA -0.230 4.109 4.340 -0.000 0.000 0.210 300 L C 2.162 179.053 176.870 0.035 0.000 1.092 300 L CA 1.005 55.870 54.840 0.041 0.000 0.759 300 L CB -0.527 41.565 42.059 0.056 0.000 0.903 300 L HN 0.337 nan 8.230 nan 0.000 0.435 301 D N -0.322 120.090 120.400 0.020 0.000 2.183 301 D HA -0.105 4.535 4.640 -0.000 0.000 0.203 301 D C 2.196 178.508 176.300 0.021 0.000 0.969 301 D CA 0.874 54.884 54.000 0.017 0.000 0.842 301 D CB 0.232 41.034 40.800 0.003 0.000 0.957 301 D HN 0.205 nan 8.370 nan 0.000 0.484 302 L N 0.871 122.096 121.223 0.002 0.000 2.341 302 L HA -0.019 4.321 4.340 -0.000 0.000 0.214 302 L C 2.362 179.293 176.870 0.101 0.000 1.115 302 L CA 0.736 55.574 54.840 -0.004 0.000 0.820 302 L CB -0.884 41.094 42.059 -0.134 0.000 0.944 302 L HN 0.100 nan 8.230 nan 0.000 0.452 303 Q N 0.986 120.834 119.800 0.081 0.000 2.062 303 Q HA -0.201 4.139 4.340 -0.000 0.000 0.209 303 Q C -0.554 175.503 176.000 0.094 0.000 0.996 303 Q CA 2.558 58.413 55.803 0.087 0.000 0.859 303 Q CB -0.664 28.106 28.738 0.053 0.000 0.920 303 Q HN 0.300 nan 8.270 nan 0.000 0.415 304 P HA -0.148 nan 4.420 nan 0.000 0.218 304 P C 1.025 178.371 177.300 0.076 0.000 1.146 304 P CA 2.082 65.219 63.100 0.063 0.000 0.813 304 P CB -0.050 31.681 31.700 0.052 0.000 0.778 305 S N -2.471 113.317 115.700 0.146 0.000 2.502 305 S HA 0.043 4.513 4.470 -0.000 0.000 0.215 305 S C 0.626 175.237 174.600 0.019 0.000 1.009 305 S CA -0.143 58.134 58.200 0.128 0.000 0.908 305 S CB -0.700 62.642 63.200 0.237 0.000 0.801 305 S HN 0.189 nan 8.310 nan 0.000 0.505 306 H N 0.726 119.825 119.070 0.048 0.000 2.716 306 H HA 0.494 5.050 4.556 -0.000 0.000 0.230 306 H C -0.560 174.789 175.328 0.035 0.000 1.401 306 H CA -0.832 55.253 56.048 0.061 0.000 1.168 306 H CB 0.197 30.008 29.762 0.081 0.000 1.935 306 H HN 0.130 nan 8.280 nan 0.000 0.538 307 S N 1.410 117.166 115.700 0.095 0.000 3.870 307 S HA 0.043 4.513 4.470 -0.000 0.000 0.198 307 S C 0.668 175.256 174.600 -0.020 0.000 1.336 307 S CA -0.244 57.972 58.200 0.026 0.000 1.049 307 S CB -0.732 62.472 63.200 0.006 0.000 1.412 307 S HN 0.630 nan 8.310 nan 0.000 0.448 308 S N 2.166 117.841 115.700 -0.042 0.000 2.614 308 S HA 0.288 4.758 4.470 -0.000 0.000 0.265 308 S C -1.332 173.092 174.600 -0.294 0.000 1.303 308 S CA -1.070 57.048 58.200 -0.136 0.000 1.000 308 S CB 0.588 63.642 63.200 -0.244 0.000 0.935 308 S HN 0.230 nan 8.310 nan 0.000 0.551 309 P HA -0.104 nan 4.420 nan 0.000 0.220 309 P C 0.851 177.825 177.300 -0.544 0.000 1.148 309 P CA 1.290 64.108 63.100 -0.470 0.000 0.803 309 P CB -0.219 31.195 31.700 -0.477 0.000 0.782 310 Y N -0.098 119.928 120.300 -0.457 0.000 2.145 310 Y HA -0.135 4.415 4.550 -0.000 0.000 0.286 310 Y C 2.852 178.117 175.900 -1.058 0.000 1.145 310 Y CA 0.530 58.117 58.100 -0.855 0.000 1.148 310 Y CB -1.192 36.356 38.460 -1.520 0.000 0.981 310 Y HN -0.147 nan 8.280 nan 0.000 0.507 311 L N -0.290 120.400 121.223 -0.889 0.000 1.988 311 L HA -0.215 4.125 4.340 -0.000 0.000 0.207 311 L C 2.159 178.905 176.870 -0.207 0.000 1.071 311 L CA 1.146 55.664 54.840 -0.536 0.000 0.744 311 L CB -0.421 41.554 42.059 -0.140 0.000 0.893 311 L HN 0.178 nan 8.230 nan 0.000 0.433 312 I N 0.625 121.069 120.570 -0.209 0.000 2.194 312 I HA -0.325 3.845 4.170 -0.000 0.000 0.246 312 I C 2.841 178.848 176.117 -0.184 0.000 1.093 312 I CA 1.698 62.892 61.300 -0.178 0.000 1.355 312 I CB -1.956 35.907 38.000 -0.228 0.000 1.046 312 I HN 0.375 nan 8.210 nan 0.000 0.413 313 A N 0.269 122.981 122.820 -0.179 0.000 1.902 313 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 313 A C 2.341 179.954 177.584 0.047 0.000 1.181 313 A CA 1.283 53.301 52.037 -0.031 0.000 0.623 313 A CB -1.090 18.000 19.000 0.150 0.000 0.818 313 A HN 0.349 nan 8.150 nan 0.000 0.443 314 F N 0.472 120.366 119.950 -0.094 0.000 2.134 314 F HA -0.151 4.376 4.527 -0.000 0.000 0.299 314 F C 2.034 177.781 175.800 -0.088 0.000 1.097 314 F CA 1.621 59.606 58.000 -0.024 0.000 1.264 314 F CB -0.108 38.924 39.000 0.054 0.000 1.001 314 F HN 0.130 nan 8.300 nan 0.000 0.479 315 L N -0.946 120.312 121.223 0.058 0.000 2.046 315 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 315 L C 2.292 178.920 176.870 -0.403 0.000 1.077 315 L CA 0.996 55.700 54.840 -0.226 0.000 0.747 315 L CB -0.925 41.002 42.059 -0.219 0.000 0.896 315 L HN -0.000 nan 8.230 nan 0.000 0.432 316 V N -0.311 119.515 119.914 -0.147 0.000 2.358 316 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 316 V C 2.125 178.224 176.094 0.009 0.000 1.047 316 V CA 1.760 64.062 62.300 0.003 0.000 1.035 316 V CB -0.557 31.296 31.823 0.049 0.000 0.658 316 V HN 0.439 nan 8.190 nan 0.000 0.452 317 D N 0.162 120.538 120.400 -0.040 0.000 2.123 317 D HA -0.148 4.492 4.640 -0.000 0.000 0.196 317 D C 2.089 178.326 176.300 -0.104 0.000 0.992 317 D CA 1.446 55.397 54.000 -0.083 0.000 0.833 317 D CB -0.118 40.529 40.800 -0.254 0.000 0.954 317 D HN 0.407 nan 8.370 nan 0.000 0.455 318 I N 0.051 120.526 120.570 -0.160 0.000 2.163 318 I HA -0.284 3.886 4.170 -0.000 0.000 0.240 318 I C 2.340 178.447 176.117 -0.016 0.000 1.081 318 I CA 1.011 62.251 61.300 -0.100 0.000 1.353 318 I CB -0.448 37.476 38.000 -0.127 0.000 1.054 318 I HN 0.036 nan 8.210 nan 0.000 0.407 319 Y N 1.209 121.518 120.300 0.015 0.000 2.193 319 Y HA -0.296 4.254 4.550 -0.000 0.000 0.285 319 Y C 2.653 178.528 175.900 -0.042 0.000 1.166 319 Y CA 0.957 59.047 58.100 -0.016 0.000 1.181 319 Y CB -0.364 38.084 38.460 -0.019 0.000 0.976 319 Y HN 0.251 nan 8.280 nan 0.000 0.520 320 E N 0.122 120.401 120.200 0.132 0.000 2.038 320 E HA -0.281 4.069 4.350 -0.000 0.000 0.195 320 E C 1.632 178.257 176.600 0.041 0.000 1.000 320 E CA 1.670 58.117 56.400 0.078 0.000 0.803 320 E CB -0.279 29.470 29.700 0.081 0.000 0.750 320 E HN 0.429 nan 8.360 nan 0.000 0.448 321 D N 0.042 120.466 120.400 0.039 0.000 2.178 321 D HA -0.110 4.530 4.640 -0.000 0.000 0.202 321 D C 1.946 178.257 176.300 0.019 0.000 0.974 321 D CA 0.956 54.975 54.000 0.032 0.000 0.841 321 D CB 0.096 40.915 40.800 0.032 0.000 0.953 321 D HN 0.082 nan 8.370 nan 0.000 0.478 322 M N -0.539 119.077 119.600 0.026 0.000 2.077 322 M HA -0.098 4.381 4.480 -0.000 0.000 0.261 322 M C 2.199 178.461 176.300 -0.064 0.000 1.070 322 M CA 1.038 56.346 55.300 0.014 0.000 1.125 322 M CB -0.243 32.404 32.600 0.078 0.000 1.339 322 M HN 0.086 nan 8.290 nan 0.000 0.409 323 L N -0.383 120.739 121.223 -0.167 0.000 2.191 323 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 323 L C 2.194 178.847 176.870 -0.360 0.000 1.103 323 L CA 0.889 55.458 54.840 -0.451 0.000 0.769 323 L CB -0.527 40.990 42.059 -0.904 0.000 0.908 323 L HN 0.274 nan 8.230 nan 0.000 0.438 324 E N 0.041 120.183 120.200 -0.097 0.000 2.371 324 E HA -0.052 4.298 4.350 -0.000 0.000 0.194 324 E C 0.757 177.389 176.600 0.054 0.000 1.012 324 E CA 0.467 56.927 56.400 0.100 0.000 0.860 324 E CB 0.233 29.995 29.700 0.104 0.000 0.811 324 E HN 0.304 nan 8.360 nan 0.000 0.502 325 N N 1.277 119.983 118.700 0.010 0.000 2.535 325 N HA 0.017 4.757 4.740 -0.000 0.000 0.294 325 N C -0.851 174.660 175.510 0.001 0.000 1.408 325 N CA -0.017 53.040 53.050 0.010 0.000 0.927 325 N CB 0.938 39.428 38.487 0.005 0.000 1.276 325 N HN -0.014 nan 8.380 nan 0.000 0.505 326 Q N -0.462 119.340 119.800 0.002 0.000 2.431 326 Q HA -0.182 4.158 4.340 -0.000 0.000 0.344 326 Q C 0.634 176.627 176.000 -0.013 0.000 1.384 326 Q CA 0.509 56.311 55.803 -0.001 0.000 0.984 326 Q CB -2.789 25.954 28.738 0.007 0.000 1.204 326 Q HN 0.684 nan 8.270 nan 0.000 0.392 327 C N -1.949 117.335 119.300 -0.027 0.000 2.705 327 C HA 0.548 5.008 4.460 -0.000 0.000 0.365 327 C C 0.896 175.873 174.990 -0.022 0.000 1.353 327 C CA -0.921 58.084 59.018 -0.021 0.000 2.339 327 C CB 0.710 28.437 27.740 -0.021 0.000 2.576 327 C HN 0.512 nan 8.230 nan 0.000 0.716 328 D N 0.935 121.326 120.400 -0.015 0.000 2.264 328 D HA 0.220 4.860 4.640 -0.000 0.000 0.249 328 D C 0.190 176.475 176.300 -0.025 0.000 1.070 328 D CA 0.421 54.412 54.000 -0.016 0.000 0.912 328 D CB 0.253 41.047 40.800 -0.009 0.000 1.193 328 D HN 0.735 nan 8.370 nan 0.000 0.427 329 N N 2.073 120.755 118.700 -0.029 0.000 2.783 329 N HA -0.208 4.532 4.740 -0.000 0.000 0.247 329 N C 0.950 176.425 175.510 -0.058 0.000 1.089 329 N CA 0.647 53.673 53.050 -0.039 0.000 0.690 329 N CB -0.765 37.698 38.487 -0.040 0.000 0.991 329 N HN 0.642 nan 8.380 nan 0.000 0.552 330 K N 0.910 121.279 120.400 -0.052 0.000 2.034 330 K HA -0.221 4.099 4.320 -0.000 0.000 0.214 330 K C 1.334 177.890 176.600 -0.074 0.000 1.051 330 K CA 1.569 57.815 56.287 -0.067 0.000 0.931 330 K CB 0.117 32.592 32.500 -0.043 0.000 0.715 330 K HN 0.128 nan 8.250 nan 0.000 0.446 331 E N 1.026 121.194 120.200 -0.053 0.000 2.070 331 E HA -0.227 4.123 4.350 -0.000 0.000 0.197 331 E C 1.804 178.357 176.600 -0.078 0.000 1.004 331 E CA 1.713 58.081 56.400 -0.053 0.000 0.805 331 E CB -0.533 29.145 29.700 -0.038 0.000 0.744 331 E HN 0.520 nan 8.360 nan 0.000 0.451 332 D N 0.001 120.349 120.400 -0.086 0.000 2.117 332 D HA -0.125 4.514 4.640 -0.000 0.000 0.197 332 D C 1.850 178.038 176.300 -0.187 0.000 0.987 332 D CA 0.720 54.654 54.000 -0.111 0.000 0.829 332 D CB 0.041 40.786 40.800 -0.091 0.000 0.961 332 D HN 0.002 nan 8.370 nan 0.000 0.460 333 I N 0.443 120.886 120.570 -0.212 0.000 2.252 333 I HA -0.152 4.018 4.170 -0.000 0.000 0.245 333 I C 2.349 178.262 176.117 -0.340 0.000 1.102 333 I CA 0.612 61.698 61.300 -0.358 0.000 1.385 333 I CB -1.104 36.749 38.000 -0.244 0.000 1.064 333 I HN 0.232 nan 8.210 nan 0.000 0.414 334 L N 1.490 122.598 121.223 -0.191 0.000 2.017 334 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 334 L C 2.271 179.067 176.870 -0.122 0.000 1.073 334 L CA 1.931 56.698 54.840 -0.122 0.000 0.745 334 L CB -1.051 40.974 42.059 -0.056 0.000 0.894 334 L HN 0.309 nan 8.230 nan 0.000 0.432 335 N N -0.262 118.362 118.700 -0.126 0.000 2.120 335 N HA -0.246 4.494 4.740 -0.000 0.000 0.188 335 N C 1.774 177.207 175.510 -0.127 0.000 1.024 335 N CA 1.645 54.632 53.050 -0.104 0.000 0.852 335 N CB 0.013 38.447 38.487 -0.088 0.000 1.003 335 N HN 0.488 nan 8.380 nan 0.000 0.424 336 K N 0.388 120.660 120.400 -0.214 0.000 2.097 336 K HA 0.003 4.323 4.320 -0.000 0.000 0.205 336 K C 2.188 178.705 176.600 -0.138 0.000 1.050 336 K CA 1.027 57.184 56.287 -0.217 0.000 0.938 336 K CB -0.080 32.178 32.500 -0.403 0.000 0.718 336 K HN 0.190 nan 8.250 nan 0.000 0.442 337 A N 1.640 124.354 122.820 -0.175 0.000 1.877 337 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 337 A C 2.133 179.721 177.584 0.007 0.000 1.186 337 A CA 1.204 53.262 52.037 0.035 0.000 0.620 337 A CB -0.680 18.350 19.000 0.050 0.000 0.822 337 A HN 0.140 nan 8.150 nan 0.000 0.443 338 L N -0.554 120.653 121.223 -0.028 0.000 2.083 338 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 338 L C 2.566 179.415 176.870 -0.036 0.000 1.083 338 L CA 1.636 56.462 54.840 -0.024 0.000 0.752 338 L CB -0.726 41.317 42.059 -0.027 0.000 0.899 338 L HN 0.503 nan 8.230 nan 0.000 0.433 339 E N 0.279 120.453 120.200 -0.044 0.000 2.077 339 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 339 E C 2.356 178.918 176.600 -0.064 0.000 0.989 339 E CA 1.007 57.379 56.400 -0.047 0.000 0.800 339 E CB -0.135 29.539 29.700 -0.043 0.000 0.746 339 E HN 0.473 nan 8.360 nan 0.000 0.452 340 L N 0.446 121.631 121.223 -0.063 0.000 2.056 340 L HA -0.197 4.143 4.340 -0.000 0.000 0.207 340 L C 2.651 179.374 176.870 -0.246 0.000 1.078 340 L CA 0.686 55.450 54.840 -0.128 0.000 0.749 340 L CB -0.475 41.534 42.059 -0.083 0.000 0.901 340 L HN 0.324 nan 8.230 nan 0.000 0.433 341 C N 0.043 119.232 119.300 -0.185 0.000 2.413 341 C HA -0.185 4.274 4.460 -0.000 0.000 0.276 341 C C 2.812 177.721 174.990 -0.135 0.000 1.248 341 C CA 1.220 60.129 59.018 -0.182 0.000 1.742 341 C CB -0.524 27.227 27.740 0.017 0.000 2.017 341 C HN 0.533 nan 8.230 nan 0.000 0.481 342 E N 1.060 121.212 120.200 -0.079 0.000 2.051 342 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 342 E C 1.806 178.357 176.600 -0.081 0.000 0.991 342 E CA 1.470 57.841 56.400 -0.048 0.000 0.799 342 E CB -0.455 29.224 29.700 -0.035 0.000 0.748 342 E HN 0.618 nan 8.360 nan 0.000 0.449 343 I N 0.099 120.596 120.570 -0.122 0.000 2.286 343 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 343 I C 2.225 178.236 176.117 -0.178 0.000 1.115 343 I CA 0.888 62.111 61.300 -0.129 0.000 1.392 343 I CB -0.219 37.702 38.000 -0.131 0.000 1.065 343 I HN 0.171 nan 8.210 nan 0.000 0.418 344 L N 0.238 121.267 121.223 -0.325 0.000 2.109 344 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 344 L C 2.793 179.563 176.870 -0.166 0.000 1.086 344 L CA 1.141 55.712 54.840 -0.449 0.000 0.760 344 L CB -0.599 40.712 42.059 -1.246 0.000 0.910 344 L HN 0.196 nan 8.230 nan 0.000 0.437 345 A N -0.034 122.752 122.820 -0.058 0.000 1.929 345 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 345 A C 2.281 179.908 177.584 0.072 0.000 1.176 345 A CA 1.779 53.900 52.037 0.140 0.000 0.628 345 A CB -0.222 18.879 19.000 0.168 0.000 0.816 345 A HN 0.218 nan 8.150 nan 0.000 0.444 346 K N -0.910 119.498 120.400 0.015 0.000 2.323 346 K HA 0.101 4.421 4.320 -0.000 0.000 0.197 346 K C 1.601 178.199 176.600 -0.003 0.000 1.043 346 K CA 1.457 57.749 56.287 0.009 0.000 0.997 346 K CB 0.163 32.662 32.500 -0.002 0.000 0.807 346 K HN 0.563 nan 8.250 nan 0.000 0.497 347 E N -1.420 118.765 120.200 -0.024 0.000 2.879 347 E HA 0.036 4.386 4.350 -0.000 0.000 0.206 347 E C 0.897 177.474 176.600 -0.038 0.000 0.969 347 E CA -0.054 56.330 56.400 -0.028 0.000 1.496 347 E CB 0.354 30.034 29.700 -0.035 0.000 1.454 347 E HN -0.083 nan 8.360 nan 0.000 0.750 348 K N 0.627 120.984 120.400 -0.071 0.000 2.305 348 K HA 0.034 4.354 4.320 -0.000 0.000 0.199 348 K C 0.138 176.695 176.600 -0.072 0.000 1.047 348 K CA 0.849 57.083 56.287 -0.088 0.000 0.976 348 K CB 0.304 32.720 32.500 -0.140 0.000 0.765 348 K HN 0.046 nan 8.250 nan 0.000 0.474 349 D N 0.094 120.481 120.400 -0.021 0.000 3.100 349 D HA 0.009 4.649 4.640 -0.000 0.000 0.350 349 D C 0.746 177.153 176.300 0.178 0.000 1.310 349 D CA 0.092 54.143 54.000 0.084 0.000 0.741 349 D CB 0.212 41.124 40.800 0.186 0.000 1.248 349 D HN 0.039 nan 8.370 nan 0.000 0.527 350 T N -1.600 113.014 114.554 0.101 0.000 2.778 350 T HA -0.235 4.114 4.350 -0.000 0.000 0.269 350 T C 1.963 176.724 174.700 0.103 0.000 1.050 350 T CA 0.695 62.856 62.100 0.103 0.000 1.137 350 T CB -0.219 68.682 68.868 0.054 0.000 0.860 350 T HN 0.254 nan 8.240 nan 0.000 0.468 351 I N 1.073 121.692 120.570 0.081 0.000 2.567 351 I HA 0.028 4.198 4.170 -0.000 0.000 0.257 351 I C 2.050 178.203 176.117 0.059 0.000 1.184 351 I CA 1.069 62.402 61.300 0.055 0.000 1.451 351 I CB -0.244 37.777 38.000 0.034 0.000 1.089 351 I HN 0.121 nan 8.210 nan 0.000 0.441 352 R N -0.346 120.222 120.500 0.112 0.000 2.633 352 R HA 0.099 4.439 4.340 -0.000 0.000 0.348 352 R C 1.788 178.193 176.300 0.175 0.000 1.100 352 R CA -0.128 56.015 56.100 0.072 0.000 1.068 352 R CB 0.078 30.356 30.300 -0.037 0.000 1.351 352 R HN 0.231 nan 8.270 nan 0.000 0.575 353 K N 1.208 121.726 120.400 0.197 0.000 2.059 353 K HA -0.228 4.092 4.320 -0.000 0.000 0.212 353 K C 1.120 177.823 176.600 0.171 0.000 1.050 353 K CA 1.565 57.980 56.287 0.214 0.000 0.927 353 K CB 0.271 32.849 32.500 0.130 0.000 0.714 353 K HN 0.072 nan 8.250 nan 0.000 0.447 354 E N -0.144 120.117 120.200 0.103 0.000 2.110 354 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 354 E C 1.814 178.457 176.600 0.073 0.000 0.988 354 E CA 1.066 57.511 56.400 0.075 0.000 0.804 354 E CB -0.437 29.286 29.700 0.039 0.000 0.745 354 E HN 0.467 nan 8.360 nan 0.000 0.458 355 Y N -0.237 119.992 120.300 -0.117 0.000 2.114 355 Y HA -0.232 4.318 4.550 -0.000 0.000 0.284 355 Y C 2.111 177.930 175.900 -0.136 0.000 1.143 355 Y CA 1.788 59.752 58.100 -0.226 0.000 1.135 355 Y CB -0.759 37.406 38.460 -0.491 0.000 0.980 355 Y HN 0.022 nan 8.280 nan 0.000 0.499 356 W N 0.581 121.903 121.300 0.037 0.000 2.338 356 W HA -0.194 4.466 4.660 -0.000 0.000 0.304 356 W C 2.414 178.888 176.519 -0.074 0.000 1.212 356 W CA 0.792 58.099 57.345 -0.063 0.000 1.264 356 W CB -0.182 29.300 29.460 0.038 0.000 1.142 356 W HN -0.131 nan 8.180 nan 0.000 0.512 357 R N -0.381 120.232 120.500 0.188 0.000 2.096 357 R HA -0.200 4.140 4.340 -0.000 0.000 0.235 357 R C 1.856 178.195 176.300 0.066 0.000 1.127 357 R CA 1.507 57.674 56.100 0.112 0.000 0.968 357 R CB -1.631 28.728 30.300 0.098 0.000 0.861 357 R HN 0.413 nan 8.270 nan 0.000 0.440 358 Y N 1.422 121.669 120.300 -0.090 0.000 2.133 358 Y HA -0.158 4.392 4.550 -0.000 0.000 0.287 358 Y C 2.111 177.923 175.900 -0.147 0.000 1.134 358 Y CA 1.203 59.225 58.100 -0.129 0.000 1.133 358 Y CB -0.294 38.053 38.460 -0.189 0.000 0.987 358 Y HN -0.183 nan 8.280 nan 0.000 0.502 359 I N 0.848 121.238 120.570 -0.301 0.000 2.151 359 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 359 I C 2.709 178.714 176.117 -0.185 0.000 1.080 359 I CA 1.722 62.835 61.300 -0.312 0.000 1.339 359 I CB -2.056 35.878 38.000 -0.111 0.000 1.039 359 I HN 0.464 nan 8.210 nan 0.000 0.409 360 G N 0.924 109.685 108.800 -0.065 0.000 2.491 360 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 360 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 360 G C 1.869 176.713 174.900 -0.092 0.000 1.180 360 G CA 0.669 45.746 45.100 -0.039 0.000 0.774 360 G HN 0.349 nan 8.290 nan 0.000 0.562 361 R N 0.327 120.748 120.500 -0.132 0.000 2.096 361 R HA -0.023 4.317 4.340 -0.000 0.000 0.235 361 R C 3.006 179.180 176.300 -0.211 0.000 1.127 361 R CA 1.363 57.379 56.100 -0.140 0.000 0.968 361 R CB -0.367 29.867 30.300 -0.110 0.000 0.861 361 R HN 0.336 nan 8.270 nan 0.000 0.440 362 S N 1.368 116.843 115.700 -0.374 0.000 2.368 362 S HA -0.078 4.392 4.470 -0.000 0.000 0.225 362 S C 2.002 176.480 174.600 -0.204 0.000 1.030 362 S CA 0.980 58.957 58.200 -0.371 0.000 0.999 362 S CB -0.173 62.694 63.200 -0.555 0.000 0.844 362 S HN 0.208 nan 8.310 nan 0.000 0.459 363 L N 1.182 122.330 121.223 -0.125 0.000 2.083 363 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 363 L C 2.756 179.626 176.870 -0.001 0.000 1.083 363 L CA 1.243 56.094 54.840 0.019 0.000 0.752 363 L CB -0.466 41.625 42.059 0.054 0.000 0.899 363 L HN 0.362 nan 8.230 nan 0.000 0.433 364 Q N -0.644 119.126 119.800 -0.050 0.000 2.123 364 Q HA -0.154 4.186 4.340 -0.000 0.000 0.199 364 Q C 2.395 178.349 176.000 -0.075 0.000 0.966 364 Q CA 1.736 57.512 55.803 -0.044 0.000 0.845 364 Q CB -0.050 28.662 28.738 -0.044 0.000 0.907 364 Q HN 0.581 nan 8.270 nan 0.000 0.439 365 S N 0.167 115.801 115.700 -0.110 0.000 2.481 365 S HA -0.043 4.427 4.470 -0.000 0.000 0.231 365 S C 1.555 176.055 174.600 -0.166 0.000 0.996 365 S CA 0.676 58.806 58.200 -0.116 0.000 0.942 365 S CB 0.081 63.214 63.200 -0.111 0.000 0.768 365 S HN 0.214 nan 8.310 nan 0.000 0.520 366 K N -0.200 120.038 120.400 -0.270 0.000 2.335 366 K HA 0.183 4.503 4.320 -0.000 0.000 0.195 366 K C 0.609 176.818 176.600 -0.651 0.000 1.058 366 K CA 0.539 56.519 56.287 -0.511 0.000 0.988 366 K CB 0.159 32.195 32.500 -0.773 0.000 0.880 366 K HN 0.513 nan 8.250 nan 0.000 0.513 367 H N -1.027 118.023 119.070 -0.034 0.000 2.885 367 H HA 0.284 4.840 4.556 -0.000 0.000 0.254 367 H C 0.856 176.167 175.328 -0.030 0.000 1.185 367 H CA -0.206 55.825 56.048 -0.028 0.000 1.029 367 H CB 0.972 30.718 29.762 -0.026 0.000 1.743 367 H HN -0.058 nan 8.280 nan 0.000 0.632 368 S N 0.500 116.218 115.700 0.030 0.000 2.355 368 S HA -0.073 4.397 4.470 -0.000 0.000 0.222 368 S C 0.599 175.206 174.600 0.011 0.000 1.031 368 S CA 1.220 59.429 58.200 0.015 0.000 0.993 368 S CB 0.238 63.433 63.200 -0.009 0.000 0.859 368 S HN 0.599 nan 8.310 nan 0.000 0.453 369 T N 0.000 114.556 114.554 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 62.101 62.100 0.002 0.000 1.349 369 T CB 0.000 68.874 68.868 0.011 0.000 0.612 369 T HN 0.000 nan 8.240 nan 0.000 0.658