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 1n4s_1_I DATA FIRST_RESID 55 DATA SEQUENCE FLSLDSPTYV LYRDRAEWAD IDPVPQNDGP SPVVQIIYSE KFRDVYDYFR DATA SEQUENCE AVLQRDERSE RAFKLTRDAI ELNAANYTVW HFRRVLLRSL QKDLQEEMNY DATA SEQUENCE IIAIIEEQPK NYQVWHHRRV LVEWLKDPSQ ELEFIADILN QDAKNYHAWQ DATA SEQUENCE HRQWVIQEFR LWDNELQYVD QLLKEDVRNN SVWNQRHFVI SNTTGYSDRA DATA SEQUENCE VLEREVQYTL EMIKLVPHNE SAWNYLKGIL QDRGLSRYPN LLNQLLDLQP DATA SEQUENCE SHSSPYLIAF LVDIYEDMLE NQCDNKEDIL NKALELCEIL AKEKDTIRKE DATA SEQUENCE YWRYIGRSLQ SKHS 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 0.000 175.813 175.800 0.022 0.000 0.967 55 F CA 0.000 58.009 58.000 0.015 0.000 1.383 55 F CB 0.000 39.010 39.000 0.017 0.000 1.145 56 L N 2.252 123.631 121.223 0.259 0.000 2.433 56 L HA 0.420 4.760 4.340 0.000 0.000 0.284 56 L C 0.491 177.478 176.870 0.195 0.000 1.120 56 L CA 0.130 55.061 54.840 0.152 0.000 0.879 56 L CB -0.021 42.071 42.059 0.055 0.000 1.232 56 L HN 0.326 nan 8.230 nan 0.000 0.454 57 S N 3.701 119.488 115.700 0.144 0.000 2.563 57 S HA 0.042 4.512 4.470 0.000 0.000 0.284 57 S C 1.461 176.082 174.600 0.035 0.000 1.331 57 S CA -0.218 58.031 58.200 0.082 0.000 1.047 57 S CB 0.393 63.620 63.200 0.045 0.000 0.859 57 S HN 0.720 nan 8.310 nan 0.000 0.514 58 L N 2.376 123.505 121.223 -0.155 0.000 2.362 58 L HA -0.034 4.306 4.340 0.000 0.000 0.219 58 L C 1.266 177.861 176.870 -0.457 0.000 1.134 58 L CA 1.347 55.849 54.840 -0.562 0.000 0.807 58 L CB -0.325 41.487 42.059 -0.411 0.000 0.927 58 L HN 0.803 nan 8.230 nan 0.000 0.447 59 D N -3.073 117.219 120.400 -0.181 0.000 2.440 59 D HA 0.013 4.653 4.640 0.000 0.000 0.216 59 D C 0.727 177.014 176.300 -0.021 0.000 1.150 59 D CA -0.187 53.754 54.000 -0.098 0.000 0.832 59 D CB 0.163 40.927 40.800 -0.060 0.000 0.992 59 D HN -0.087 nan 8.370 nan 0.000 0.502 60 S N 1.263 116.975 115.700 0.020 0.000 2.576 60 S HA 0.164 4.634 4.470 0.000 0.000 0.276 60 S C -0.981 173.664 174.600 0.077 0.000 1.339 60 S CA -1.116 57.120 58.200 0.060 0.000 1.039 60 S CB 0.988 64.243 63.200 0.092 0.000 0.902 60 S HN -0.002 nan 8.310 nan 0.000 0.516 61 P HA -0.062 nan 4.420 nan 0.000 0.220 61 P C 0.849 178.178 177.300 0.048 0.000 1.148 61 P CA 1.232 64.358 63.100 0.043 0.000 0.803 61 P CB -0.440 31.274 31.700 0.024 0.000 0.782 62 T N -5.149 109.431 114.554 0.043 0.000 3.244 62 T HA 0.089 4.439 4.350 0.000 0.000 0.254 62 T C 0.329 175.035 174.700 0.011 0.000 1.024 62 T CA -0.780 61.328 62.100 0.013 0.000 0.920 62 T CB -1.302 67.556 68.868 -0.016 0.000 1.042 62 T HN -0.019 nan 8.240 nan 0.000 0.572 63 Y N 1.817 122.089 120.300 -0.047 0.000 2.497 63 Y HA 0.413 4.963 4.550 0.000 0.000 0.334 63 Y C -0.560 175.291 175.900 -0.081 0.000 1.199 63 Y CA -0.274 57.786 58.100 -0.066 0.000 1.425 63 Y CB 0.551 38.983 38.460 -0.048 0.000 1.291 63 Y HN 0.059 nan 8.280 nan 0.000 0.562 64 V N 7.684 127.011 119.914 -0.979 0.000 2.531 64 V HA 0.231 4.351 4.120 0.000 0.000 0.301 64 V C -0.228 175.321 176.094 -0.908 0.000 1.034 64 V CA -1.269 60.623 62.300 -0.680 0.000 0.865 64 V CB 1.546 33.111 31.823 -0.431 0.000 0.995 64 V HN 0.719 nan 8.190 nan 0.000 0.424 65 L N 3.371 124.329 121.223 -0.442 0.000 2.516 65 L HA 0.046 4.386 4.340 0.000 0.000 0.288 65 L C 1.169 177.806 176.870 -0.388 0.000 1.246 65 L CA 0.357 55.048 54.840 -0.248 0.000 0.844 65 L CB 0.098 42.138 42.059 -0.032 0.000 1.106 65 L HN 0.688 nan 8.230 nan 0.000 0.509 66 Y N 0.966 120.992 120.300 -0.456 0.000 2.352 66 Y HA -0.198 4.352 4.550 0.000 0.000 0.292 66 Y C 2.467 177.965 175.900 -0.671 0.000 1.136 66 Y CA 1.329 58.957 58.100 -0.786 0.000 1.227 66 Y CB -0.216 37.422 38.460 -1.370 0.000 0.991 66 Y HN 0.559 nan 8.280 nan 0.000 0.545 67 R N -0.117 120.257 120.500 -0.211 0.000 2.237 67 R HA -0.081 4.259 4.340 0.000 0.000 0.219 67 R C 0.157 176.469 176.300 0.020 0.000 1.080 67 R CA 1.744 57.872 56.100 0.048 0.000 0.995 67 R CB -0.153 30.253 30.300 0.177 0.000 0.875 67 R HN 0.145 nan 8.270 nan 0.000 0.462 68 D N 0.531 120.889 120.400 -0.069 0.000 2.462 68 D HA 0.117 4.757 4.640 0.000 0.000 0.221 68 D C -0.353 175.897 176.300 -0.082 0.000 1.173 68 D CA -0.015 53.950 54.000 -0.058 0.000 0.831 68 D CB 0.448 41.204 40.800 -0.073 0.000 1.001 68 D HN 0.194 nan 8.370 nan 0.000 0.499 69 R N 0.407 120.856 120.500 -0.084 0.000 2.312 69 R HA 0.529 4.869 4.340 0.000 0.000 0.311 69 R C 1.009 177.340 176.300 0.052 0.000 1.004 69 R CA -0.331 55.743 56.100 -0.045 0.000 0.902 69 R CB 1.711 31.985 30.300 -0.043 0.000 1.073 69 R HN -0.117 nan 8.270 nan 0.000 0.457 70 A N 3.384 126.211 122.820 0.011 0.000 1.883 70 A HA -0.219 4.101 4.320 0.000 0.000 0.217 70 A C 1.444 179.034 177.584 0.009 0.000 1.186 70 A CA 1.535 53.578 52.037 0.011 0.000 0.624 70 A CB -0.249 18.739 19.000 -0.020 0.000 0.822 70 A HN 0.808 nan 8.150 nan 0.000 0.444 71 E N -1.541 118.643 120.200 -0.026 0.000 2.401 71 E HA -0.182 4.168 4.350 0.000 0.000 0.199 71 E C 0.769 177.189 176.600 -0.301 0.000 1.023 71 E CA 0.991 57.291 56.400 -0.166 0.000 0.859 71 E CB -0.350 29.207 29.700 -0.237 0.000 0.780 71 E HN 0.900 nan 8.360 nan 0.000 0.523 72 W N -0.379 120.929 121.300 0.013 0.000 3.005 72 W HA 0.544 5.204 4.660 0.000 0.000 0.374 72 W C 1.775 178.373 176.519 0.131 0.000 1.076 72 W CA -0.060 57.337 57.345 0.086 0.000 1.794 72 W CB 0.217 29.700 29.460 0.038 0.000 1.113 72 W HN 0.083 nan 8.180 nan 0.000 0.584 73 A N 1.249 124.196 122.820 0.212 0.000 1.948 73 A HA -0.283 4.037 4.320 0.000 0.000 0.220 73 A C 1.874 179.546 177.584 0.147 0.000 1.177 73 A CA 2.382 54.518 52.037 0.164 0.000 0.636 73 A CB -0.675 18.375 19.000 0.084 0.000 0.815 73 A HN 0.361 nan 8.150 nan 0.000 0.449 74 D N -0.695 119.770 120.400 0.109 0.000 2.312 74 D HA -0.038 4.602 4.640 0.000 0.000 0.211 74 D C 0.568 176.933 176.300 0.109 0.000 0.964 74 D CA 0.317 54.363 54.000 0.077 0.000 0.877 74 D CB -0.304 40.512 40.800 0.026 0.000 0.924 74 D HN 0.296 nan 8.370 nan 0.000 0.515 75 I N 1.729 122.422 120.570 0.205 0.000 2.396 75 I HA 0.145 4.315 4.170 0.000 0.000 0.292 75 I C 0.050 176.235 176.117 0.113 0.000 0.999 75 I CA -0.541 60.881 61.300 0.204 0.000 1.310 75 I CB 1.246 39.492 38.000 0.410 0.000 1.404 75 I HN -0.155 nan 8.210 nan 0.000 0.496 76 D N 8.417 128.814 120.400 -0.005 0.000 2.396 76 D HA 0.241 4.881 4.640 0.000 0.000 0.225 76 D C -2.006 174.156 176.300 -0.229 0.000 1.121 76 D CA -0.977 52.976 54.000 -0.078 0.000 0.853 76 D CB 1.350 42.123 40.800 -0.045 0.000 1.043 76 D HN 0.271 nan 8.370 nan 0.000 0.500 77 P HA -0.035 nan 4.420 nan 0.000 0.265 77 P C -0.350 176.779 177.300 -0.286 0.000 1.187 77 P CA -0.184 62.546 63.100 -0.616 0.000 0.766 77 P CB 1.029 32.301 31.700 -0.712 0.000 0.820 78 V N 5.508 125.278 119.914 -0.240 0.000 2.370 78 V HA 0.326 4.446 4.120 0.000 0.000 0.283 78 V C -1.698 174.346 176.094 -0.084 0.000 1.023 78 V CA -1.814 60.407 62.300 -0.132 0.000 0.857 78 V CB 1.370 33.122 31.823 -0.118 0.000 0.985 78 V HN 0.615 nan 8.190 nan 0.000 0.443 79 P HA 0.272 nan 4.420 nan 0.000 0.282 79 P C -1.217 176.085 177.300 0.005 0.000 1.259 79 P CA -0.688 62.406 63.100 -0.010 0.000 0.826 79 P CB 1.394 33.093 31.700 -0.001 0.000 1.064 80 Q N 2.111 121.927 119.800 0.027 0.000 2.243 80 Q HA 0.297 4.637 4.340 0.000 0.000 0.252 80 Q C -0.973 175.046 176.000 0.033 0.000 0.909 80 Q CA -0.509 55.313 55.803 0.032 0.000 0.922 80 Q CB 0.267 29.034 28.738 0.048 0.000 1.215 80 Q HN 0.426 nan 8.270 nan 0.000 0.427 81 N N 2.084 120.798 118.700 0.024 0.000 2.504 81 N HA 0.206 4.946 4.740 0.000 0.000 0.280 81 N C -1.195 174.327 175.510 0.019 0.000 1.052 81 N CA -0.696 52.367 53.050 0.021 0.000 0.887 81 N CB 1.607 40.101 38.487 0.013 0.000 1.323 81 N HN 0.424 nan 8.380 nan 0.000 0.509 82 D N 1.708 122.120 120.400 0.019 0.000 2.319 82 D HA 0.170 4.810 4.640 0.000 0.000 0.230 82 D C 1.010 177.316 176.300 0.009 0.000 1.094 82 D CA 0.816 54.825 54.000 0.015 0.000 0.856 82 D CB -0.119 40.688 40.800 0.012 0.000 0.915 82 D HN 0.877 nan 8.370 nan 0.000 0.517 83 G N 2.239 111.045 108.800 0.009 0.000 2.681 83 G HA2 -0.242 3.718 3.960 0.000 0.000 0.220 83 G HA3 -0.242 3.718 3.960 0.000 0.000 0.220 83 G C -1.279 173.624 174.900 0.004 0.000 1.353 83 G CA -0.148 44.955 45.100 0.006 0.000 0.872 83 G HN 0.055 nan 8.290 nan 0.000 0.557 84 P HA 0.052 nan 4.420 nan 0.000 0.214 84 P C 0.798 178.098 177.300 -0.001 0.000 1.163 84 P CA 1.749 64.850 63.100 0.001 0.000 0.883 84 P CB -0.005 31.696 31.700 0.001 0.000 0.788 85 S N 1.971 117.670 115.700 -0.001 0.000 2.426 85 S HA 0.342 4.812 4.470 0.000 0.000 0.236 85 S C -2.246 172.352 174.600 -0.004 0.000 1.368 85 S CA -0.918 57.279 58.200 -0.004 0.000 1.154 85 S CB 0.808 64.005 63.200 -0.004 0.000 1.037 85 S HN 0.218 nan 8.310 nan 0.000 0.481 86 P HA 0.322 nan 4.420 nan 0.000 0.275 86 P C -0.806 176.486 177.300 -0.014 0.000 1.227 86 P CA -0.319 62.776 63.100 -0.008 0.000 0.781 86 P CB 0.902 32.596 31.700 -0.010 0.000 0.906 87 V N 2.854 122.761 119.914 -0.013 0.000 2.628 87 V HA 0.117 4.237 4.120 0.000 0.000 0.306 87 V C 0.666 176.746 176.094 -0.022 0.000 1.045 87 V CA -0.826 61.465 62.300 -0.016 0.000 0.905 87 V CB 1.650 33.467 31.823 -0.010 0.000 0.997 87 V HN 0.472 nan 8.190 nan 0.000 0.436 88 V N 2.415 122.311 119.914 -0.029 0.000 5.479 88 V HA -0.231 3.889 4.120 0.000 0.000 0.289 88 V C 0.581 176.641 176.094 -0.056 0.000 0.595 88 V CA 1.179 63.456 62.300 -0.039 0.000 0.649 88 V CB -1.742 30.064 31.823 -0.028 0.000 0.390 88 V HN 1.073 nan 8.190 nan 0.000 0.974 89 Q N 0.581 120.341 119.800 -0.066 0.000 2.286 89 Q HA 0.563 4.903 4.340 0.000 0.000 0.257 89 Q C -0.168 175.733 176.000 -0.164 0.000 0.941 89 Q CA -0.443 55.305 55.803 -0.091 0.000 0.912 89 Q CB 0.933 29.629 28.738 -0.070 0.000 1.192 89 Q HN 0.754 nan 8.270 nan 0.000 0.410 90 I N 5.331 125.743 120.570 -0.263 0.000 2.359 90 I HA 0.215 4.385 4.170 0.000 0.000 0.294 90 I C -0.047 175.658 176.117 -0.687 0.000 0.987 90 I CA -1.105 59.909 61.300 -0.476 0.000 1.225 90 I CB 1.088 38.723 38.000 -0.608 0.000 1.366 90 I HN 0.584 nan 8.210 nan 0.000 0.466 91 I N 4.384 124.634 120.570 -0.534 0.000 2.441 91 I HA 0.336 4.506 4.170 0.000 0.000 0.287 91 I C -1.053 174.724 176.117 -0.566 0.000 1.049 91 I CA 0.084 61.133 61.300 -0.418 0.000 1.381 91 I CB -0.021 37.853 38.000 -0.211 0.000 1.409 91 I HN 0.286 nan 8.210 nan 0.000 0.523 92 Y N 3.558 123.769 120.300 -0.148 0.000 2.409 92 Y HA 0.568 5.118 4.550 0.000 0.000 0.339 92 Y C 0.938 176.815 175.900 -0.038 0.000 1.033 92 Y CA -0.838 57.153 58.100 -0.181 0.000 1.094 92 Y CB 1.952 40.311 38.460 -0.169 0.000 1.210 92 Y HN 0.829 nan 8.280 nan 0.000 0.456 93 S N 0.334 116.151 115.700 0.194 0.000 2.600 93 S HA 0.039 4.509 4.470 0.000 0.000 0.265 93 S C 1.054 175.779 174.600 0.207 0.000 1.325 93 S CA -0.481 57.819 58.200 0.167 0.000 1.002 93 S CB 1.291 64.588 63.200 0.161 0.000 0.921 93 S HN 0.832 nan 8.310 nan 0.000 0.554 94 E N 1.116 121.408 120.200 0.154 0.000 2.070 94 E HA -0.178 4.173 4.350 0.000 0.000 0.197 94 E C 1.928 178.636 176.600 0.180 0.000 1.004 94 E CA 1.855 58.346 56.400 0.150 0.000 0.805 94 E CB -0.252 29.518 29.700 0.117 0.000 0.744 94 E HN 0.745 nan 8.360 nan 0.000 0.451 95 K N -0.983 119.524 120.400 0.178 0.000 2.032 95 K HA -0.173 4.147 4.320 0.000 0.000 0.209 95 K C 2.157 178.864 176.600 0.178 0.000 1.048 95 K CA 1.544 57.935 56.287 0.174 0.000 0.927 95 K CB -0.389 32.168 32.500 0.095 0.000 0.712 95 K HN 0.177 nan 8.250 nan 0.000 0.441 96 F N 1.191 121.187 119.950 0.077 0.000 2.075 96 F HA -0.225 4.302 4.527 0.000 0.000 0.297 96 F C 2.615 178.439 175.800 0.040 0.000 1.113 96 F CA 1.602 59.641 58.000 0.065 0.000 1.218 96 F CB -0.038 39.019 39.000 0.094 0.000 0.984 96 F HN -0.056 nan 8.300 nan 0.000 0.472 97 R N 0.256 120.976 120.500 0.366 0.000 2.120 97 R HA -0.206 4.134 4.340 0.000 0.000 0.234 97 R C 1.907 178.308 176.300 0.169 0.000 1.123 97 R CA 2.016 58.253 56.100 0.227 0.000 0.975 97 R CB -0.579 29.844 30.300 0.206 0.000 0.866 97 R HN 0.407 nan 8.270 nan 0.000 0.446 98 D N -0.785 119.714 120.400 0.165 0.000 2.097 98 D HA -0.133 4.507 4.640 0.000 0.000 0.197 98 D C 1.767 178.111 176.300 0.073 0.000 0.984 98 D CA 1.429 55.528 54.000 0.165 0.000 0.826 98 D CB 0.130 41.035 40.800 0.176 0.000 0.973 98 D HN 0.072 nan 8.370 nan 0.000 0.460 99 V N -0.189 119.686 119.914 -0.065 0.000 2.287 99 V HA -0.258 3.863 4.120 0.000 0.000 0.248 99 V C 1.958 177.799 176.094 -0.422 0.000 1.053 99 V CA 1.660 63.724 62.300 -0.393 0.000 1.027 99 V CB -0.760 30.790 31.823 -0.455 0.000 0.646 99 V HN 0.333 nan 8.190 nan 0.000 0.447 100 Y N 0.117 120.294 120.300 -0.206 0.000 2.439 100 Y HA -0.119 4.431 4.550 0.000 0.000 0.292 100 Y C 2.370 178.250 175.900 -0.033 0.000 1.130 100 Y CA 1.249 59.280 58.100 -0.114 0.000 1.254 100 Y CB -0.220 38.146 38.460 -0.157 0.000 1.000 100 Y HN 0.312 nan 8.280 nan 0.000 0.554 101 D N -1.347 119.094 120.400 0.069 0.000 2.178 101 D HA -0.170 4.470 4.640 0.000 0.000 0.202 101 D C 1.525 177.721 176.300 -0.172 0.000 0.974 101 D CA 1.381 55.368 54.000 -0.022 0.000 0.841 101 D CB -0.257 40.535 40.800 -0.013 0.000 0.953 101 D HN 0.352 nan 8.370 nan 0.000 0.478 102 Y N -0.744 119.425 120.300 -0.219 0.000 2.420 102 Y HA 0.000 4.550 4.550 0.000 0.000 0.292 102 Y C 1.953 177.681 175.900 -0.287 0.000 1.119 102 Y CA 0.100 58.020 58.100 -0.300 0.000 1.229 102 Y CB -0.299 37.795 38.460 -0.610 0.000 1.026 102 Y HN -0.094 nan 8.280 nan 0.000 0.554 103 F N 1.123 120.886 119.950 -0.311 0.000 2.134 103 F HA -0.183 4.344 4.527 0.000 0.000 0.299 103 F C 2.181 177.841 175.800 -0.232 0.000 1.097 103 F CA 1.535 59.337 58.000 -0.330 0.000 1.264 103 F CB -0.299 38.399 39.000 -0.503 0.000 1.001 103 F HN -0.172 nan 8.300 nan 0.000 0.479 104 R N 0.246 120.611 120.500 -0.224 0.000 2.091 104 R HA -0.153 4.187 4.340 0.000 0.000 0.238 104 R C 2.465 178.583 176.300 -0.304 0.000 1.136 104 R CA 1.273 57.216 56.100 -0.261 0.000 0.959 104 R CB -0.955 29.293 30.300 -0.087 0.000 0.856 104 R HN 0.413 nan 8.270 nan 0.000 0.437 105 A N 0.759 123.430 122.820 -0.249 0.000 1.858 105 A HA -0.123 4.197 4.320 0.000 0.000 0.216 105 A C 2.387 179.864 177.584 -0.178 0.000 1.190 105 A CA 1.474 53.397 52.037 -0.190 0.000 0.617 105 A CB -0.662 18.229 19.000 -0.182 0.000 0.827 105 A HN 0.120 nan 8.150 nan 0.000 0.443 106 V N 0.049 119.849 119.914 -0.190 0.000 2.407 106 V HA -0.244 3.876 4.120 0.000 0.000 0.248 106 V C 2.541 178.391 176.094 -0.407 0.000 1.055 106 V CA 1.826 64.031 62.300 -0.158 0.000 1.049 106 V CB -0.635 31.173 31.823 -0.026 0.000 0.662 106 V HN 0.552 nan 8.190 nan 0.000 0.455 107 L N -0.616 120.150 121.223 -0.762 0.000 2.005 107 L HA -0.241 4.099 4.340 0.000 0.000 0.207 107 L C 2.657 179.279 176.870 -0.413 0.000 1.072 107 L CA 2.022 56.337 54.840 -0.875 0.000 0.744 107 L CB -0.521 40.956 42.059 -0.970 0.000 0.895 107 L HN 0.390 nan 8.230 nan 0.000 0.433 108 Q N 0.003 119.623 119.800 -0.300 0.000 2.248 108 Q HA -0.221 4.119 4.340 0.000 0.000 0.208 108 Q C 1.745 177.682 176.000 -0.105 0.000 0.984 108 Q CA 1.524 57.230 55.803 -0.163 0.000 0.875 108 Q CB 0.164 28.821 28.738 -0.134 0.000 0.910 108 Q HN 0.432 nan 8.270 nan 0.000 0.433 109 R N -0.232 120.206 120.500 -0.103 0.000 2.362 109 R HA 0.037 4.377 4.340 0.000 0.000 0.227 109 R C -0.163 176.136 176.300 -0.003 0.000 0.905 109 R CA 0.368 56.444 56.100 -0.040 0.000 1.067 109 R CB 0.411 30.698 30.300 -0.022 0.000 1.078 109 R HN 0.133 nan 8.270 nan 0.000 0.516 110 D N 2.978 123.368 120.400 -0.017 0.000 2.686 110 D HA -0.203 4.437 4.640 0.000 0.000 0.235 110 D C -0.478 175.927 176.300 0.175 0.000 1.160 110 D CA 0.825 54.891 54.000 0.111 0.000 0.645 110 D CB -0.795 40.067 40.800 0.104 0.000 1.039 110 D HN 0.431 nan 8.370 nan 0.000 0.423 111 E N 0.789 121.098 120.200 0.182 0.000 2.166 111 E HA 0.017 4.367 4.350 0.000 0.000 0.279 111 E C 0.138 176.867 176.600 0.216 0.000 1.095 111 E CA -0.431 56.067 56.400 0.164 0.000 0.888 111 E CB 0.413 30.191 29.700 0.131 0.000 1.041 111 E HN 0.056 nan 8.360 nan 0.000 0.414 112 R N 3.335 123.894 120.500 0.099 0.000 4.496 112 R HA 0.116 4.456 4.340 0.000 0.000 0.211 112 R C -0.228 176.072 176.300 0.000 0.000 1.738 112 R CA -0.139 55.969 56.100 0.013 0.000 1.528 112 R CB -0.602 29.682 30.300 -0.028 0.000 1.414 112 R HN 0.431 nan 8.270 nan 0.000 0.812 113 S N -1.352 114.374 115.700 0.044 0.000 2.718 113 S HA 0.333 4.803 4.470 0.000 0.000 0.300 113 S C 0.886 175.519 174.600 0.055 0.000 1.117 113 S CA -0.843 57.370 58.200 0.023 0.000 1.002 113 S CB 2.394 65.597 63.200 0.005 0.000 1.092 113 S HN 0.151 nan 8.310 nan 0.000 0.542 114 E N 0.950 121.169 120.200 0.032 0.000 2.152 114 E HA -0.112 4.238 4.350 0.000 0.000 0.192 114 E C 2.207 178.911 176.600 0.173 0.000 0.983 114 E CA 0.928 57.378 56.400 0.083 0.000 0.818 114 E CB -0.180 29.541 29.700 0.034 0.000 0.758 114 E HN 0.813 nan 8.360 nan 0.000 0.467 115 R N 0.050 120.613 120.500 0.105 0.000 2.115 115 R HA 0.088 4.428 4.340 0.000 0.000 0.226 115 R C 2.187 178.750 176.300 0.438 0.000 1.100 115 R CA 1.242 57.452 56.100 0.183 0.000 0.980 115 R CB -0.423 29.738 30.300 -0.232 0.000 0.875 115 R HN -0.002 nan 8.270 nan 0.000 0.445 116 A N 1.160 124.199 122.820 0.364 0.000 1.930 116 A HA -0.114 4.207 4.320 0.000 0.000 0.217 116 A C 1.968 179.764 177.584 0.353 0.000 1.175 116 A CA 0.954 53.268 52.037 0.461 0.000 0.627 116 A CB -0.674 18.586 19.000 0.433 0.000 0.815 116 A HN 0.453 nan 8.150 nan 0.000 0.443 117 F N 0.955 120.971 119.950 0.109 0.000 2.126 117 F HA -0.150 4.377 4.527 0.000 0.000 0.299 117 F C 2.069 177.876 175.800 0.012 0.000 1.096 117 F CA 2.109 60.114 58.000 0.009 0.000 1.255 117 F CB -0.172 38.797 39.000 -0.050 0.000 0.997 117 F HN 0.132 nan 8.300 nan 0.000 0.479 118 K N -0.289 120.138 120.400 0.046 0.000 2.211 118 K HA -0.135 4.185 4.320 0.000 0.000 0.203 118 K C 1.925 178.514 176.600 -0.018 0.000 1.050 118 K CA 1.207 57.465 56.287 -0.048 0.000 0.945 118 K CB -0.456 32.139 32.500 0.158 0.000 0.732 118 K HN 0.275 nan 8.250 nan 0.000 0.451 119 L N 1.557 122.843 121.223 0.105 0.000 2.093 119 L HA -0.155 4.185 4.340 0.000 0.000 0.208 119 L C 2.302 179.062 176.870 -0.183 0.000 1.085 119 L CA 2.052 56.878 54.840 -0.024 0.000 0.755 119 L CB -0.940 41.104 42.059 -0.026 0.000 0.904 119 L HN 0.273 nan 8.230 nan 0.000 0.435 120 T N -3.050 111.407 114.554 -0.161 0.000 2.833 120 T HA -0.245 4.105 4.350 0.000 0.000 0.269 120 T C 2.101 176.535 174.700 -0.442 0.000 1.054 120 T CA 1.254 63.177 62.100 -0.295 0.000 1.135 120 T CB -0.577 68.158 68.868 -0.222 0.000 0.869 120 T HN 0.427 nan 8.240 nan 0.000 0.466 121 R N 1.121 121.359 120.500 -0.437 0.000 2.091 121 R HA -0.138 4.202 4.340 0.000 0.000 0.238 121 R C 1.717 177.863 176.300 -0.258 0.000 1.136 121 R CA 2.004 57.877 56.100 -0.377 0.000 0.959 121 R CB -0.392 29.680 30.300 -0.380 0.000 0.856 121 R HN 0.378 nan 8.270 nan 0.000 0.437 122 D N 0.028 120.283 120.400 -0.241 0.000 2.123 122 D HA -0.056 4.584 4.640 0.000 0.000 0.200 122 D C 1.708 177.787 176.300 -0.368 0.000 0.976 122 D CA 1.374 55.241 54.000 -0.222 0.000 0.831 122 D CB -0.232 40.495 40.800 -0.122 0.000 0.974 122 D HN 0.337 nan 8.370 nan 0.000 0.469 123 A N 0.597 123.092 122.820 -0.542 0.000 1.933 123 A HA -0.132 4.188 4.320 0.000 0.000 0.218 123 A C 2.314 179.624 177.584 -0.456 0.000 1.175 123 A CA 0.886 52.461 52.037 -0.770 0.000 0.628 123 A CB -0.681 17.618 19.000 -1.169 0.000 0.814 123 A HN 0.202 nan 8.150 nan 0.000 0.444 124 I N -0.876 119.426 120.570 -0.447 0.000 2.353 124 I HA -0.204 3.966 4.170 0.000 0.000 0.248 124 I C 2.540 178.558 176.117 -0.165 0.000 1.119 124 I CA 1.518 62.597 61.300 -0.367 0.000 1.417 124 I CB -0.234 37.441 38.000 -0.542 0.000 1.078 124 I HN 0.510 nan 8.210 nan 0.000 0.421 125 E N 1.211 121.317 120.200 -0.155 0.000 2.153 125 E HA -0.199 4.152 4.350 0.000 0.000 0.194 125 E C 2.315 178.872 176.600 -0.071 0.000 0.988 125 E CA 0.978 57.327 56.400 -0.084 0.000 0.811 125 E CB 0.102 29.752 29.700 -0.084 0.000 0.746 125 E HN 0.483 nan 8.360 nan 0.000 0.466 126 L N -0.025 121.112 121.223 -0.144 0.000 2.179 126 L HA -0.028 4.312 4.340 0.000 0.000 0.208 126 L C 0.822 177.739 176.870 0.078 0.000 1.096 126 L CA 0.508 55.270 54.840 -0.131 0.000 0.779 126 L CB 0.066 41.759 42.059 -0.611 0.000 0.922 126 L HN 0.076 nan 8.230 nan 0.000 0.443 127 N N -0.851 117.875 118.700 0.042 0.000 2.932 127 N HA 0.212 4.952 4.740 0.000 0.000 0.242 127 N C 0.039 175.602 175.510 0.088 0.000 1.351 127 N CA 0.167 53.287 53.050 0.116 0.000 0.785 127 N CB 1.168 39.747 38.487 0.152 0.000 1.501 127 N HN 0.011 nan 8.380 nan 0.000 0.584 128 A N 1.973 124.877 122.820 0.140 0.000 2.209 128 A HA 0.260 4.580 4.320 0.000 0.000 0.212 128 A C 1.621 179.455 177.584 0.417 0.000 1.158 128 A CA 1.229 53.443 52.037 0.296 0.000 0.742 128 A CB -0.193 18.971 19.000 0.273 0.000 0.790 128 A HN 0.660 nan 8.150 nan 0.000 0.472 129 A N -0.374 122.603 122.820 0.261 0.000 2.275 129 A HA 0.122 4.442 4.320 0.000 0.000 0.212 129 A C 0.867 178.611 177.584 0.266 0.000 1.201 129 A CA -0.195 51.999 52.037 0.262 0.000 0.843 129 A CB -0.326 18.790 19.000 0.193 0.000 0.873 129 A HN 0.367 nan 8.150 nan 0.000 0.492 130 N N 0.980 119.803 118.700 0.205 0.000 2.482 130 N HA 0.103 4.843 4.740 0.000 0.000 0.242 130 N C 0.773 176.382 175.510 0.166 0.000 1.100 130 N CA -0.295 52.785 53.050 0.050 0.000 0.946 130 N CB 0.177 38.625 38.487 -0.064 0.000 1.227 130 N HN 0.516 nan 8.380 nan 0.000 0.508 131 Y N 1.890 122.367 120.300 0.295 0.000 2.256 131 Y HA -0.112 4.438 4.550 0.000 0.000 0.288 131 Y C 1.824 177.944 175.900 0.368 0.000 1.155 131 Y CA 1.010 59.323 58.100 0.355 0.000 1.203 131 Y CB -0.966 37.623 38.460 0.216 0.000 0.980 131 Y HN 0.208 nan 8.280 nan 0.000 0.530 132 T N 0.622 115.125 114.554 -0.085 0.000 2.746 132 T HA -0.157 4.193 4.350 0.000 0.000 0.267 132 T C 2.052 176.960 174.700 0.347 0.000 1.039 132 T CA 1.743 63.959 62.100 0.195 0.000 1.142 132 T CB -0.673 68.228 68.868 0.056 0.000 0.866 132 T HN 0.298 nan 8.240 nan 0.000 0.444 133 V N -0.159 119.835 119.914 0.134 0.000 2.295 133 V HA -0.184 3.936 4.120 0.000 0.000 0.246 133 V C 2.086 178.212 176.094 0.054 0.000 1.049 133 V CA 1.494 63.778 62.300 -0.026 0.000 1.024 133 V CB -0.742 30.762 31.823 -0.532 0.000 0.648 133 V HN 0.608 nan 8.190 nan 0.000 0.447 134 W N -0.579 120.816 121.300 0.159 0.000 2.363 134 W HA -0.168 4.492 4.660 0.000 0.000 0.296 134 W C 2.651 179.353 176.519 0.305 0.000 1.212 134 W CA 1.629 59.061 57.345 0.146 0.000 1.260 134 W CB -0.534 29.001 29.460 0.126 0.000 1.131 134 W HN 0.377 nan 8.180 nan 0.000 0.530 135 H N -0.922 118.454 119.070 0.510 0.000 2.293 135 H HA -0.248 4.308 4.556 0.000 0.000 0.300 135 H C 1.960 177.548 175.328 0.434 0.000 1.082 135 H CA 2.071 58.392 56.048 0.455 0.000 1.308 135 H CB -0.990 29.025 29.762 0.422 0.000 1.375 135 H HN 0.087 nan 8.280 nan 0.000 0.495 136 F N 1.459 121.485 119.950 0.127 0.000 2.126 136 F HA -0.128 4.399 4.527 0.000 0.000 0.299 136 F C 2.825 178.693 175.800 0.113 0.000 1.096 136 F CA 1.895 59.919 58.000 0.041 0.000 1.255 136 F CB -0.471 38.635 39.000 0.177 0.000 0.997 136 F HN 0.133 nan 8.300 nan 0.000 0.479 137 R N 0.184 120.786 120.500 0.169 0.000 2.096 137 R HA -0.156 4.184 4.340 0.000 0.000 0.235 137 R C 2.429 178.871 176.300 0.237 0.000 1.127 137 R CA 1.480 57.658 56.100 0.129 0.000 0.968 137 R CB -0.208 30.136 30.300 0.073 0.000 0.861 137 R HN 0.260 nan 8.270 nan 0.000 0.440 138 R N -0.315 120.376 120.500 0.318 0.000 2.092 138 R HA -0.062 4.278 4.340 0.000 0.000 0.231 138 R C 2.281 178.743 176.300 0.271 0.000 1.119 138 R CA 1.345 57.703 56.100 0.431 0.000 0.970 138 R CB -0.199 30.386 30.300 0.476 0.000 0.864 138 R HN 0.102 nan 8.270 nan 0.000 0.440 139 V N 1.704 121.634 119.914 0.027 0.000 2.287 139 V HA -0.254 3.866 4.120 0.000 0.000 0.248 139 V C 2.317 178.325 176.094 -0.144 0.000 1.053 139 V CA 1.722 63.969 62.300 -0.088 0.000 1.027 139 V CB -0.405 31.289 31.823 -0.215 0.000 0.646 139 V HN 0.295 nan 8.190 nan 0.000 0.447 140 L N -0.927 120.151 121.223 -0.241 0.000 2.056 140 L HA -0.166 4.174 4.340 0.000 0.000 0.207 140 L C 2.421 179.188 176.870 -0.171 0.000 1.078 140 L CA 1.339 56.045 54.840 -0.223 0.000 0.749 140 L CB -0.568 41.387 42.059 -0.174 0.000 0.901 140 L HN 0.297 nan 8.230 nan 0.000 0.433 141 L N -0.606 120.598 121.223 -0.032 0.000 2.079 141 L HA -0.246 4.094 4.340 0.000 0.000 0.210 141 L C 2.841 179.631 176.870 -0.133 0.000 1.081 141 L CA 1.106 55.917 54.840 -0.048 0.000 0.752 141 L CB -0.354 41.863 42.059 0.264 0.000 0.896 141 L HN 0.217 nan 8.230 nan 0.000 0.433 142 R N -0.442 119.973 120.500 -0.142 0.000 2.052 142 R HA -0.026 4.314 4.340 0.000 0.000 0.226 142 R C 2.539 178.725 176.300 -0.190 0.000 1.145 142 R CA 1.389 57.343 56.100 -0.244 0.000 0.952 142 R CB -0.741 29.399 30.300 -0.265 0.000 0.847 142 R HN 0.116 nan 8.270 nan 0.000 0.431 143 S N 0.664 116.271 115.700 -0.156 0.000 2.365 143 S HA -0.126 4.344 4.470 0.000 0.000 0.225 143 S C 1.543 176.055 174.600 -0.148 0.000 1.039 143 S CA 1.422 59.541 58.200 -0.135 0.000 1.033 143 S CB -0.260 62.867 63.200 -0.122 0.000 0.887 143 S HN 0.243 nan 8.310 nan 0.000 0.447 144 L N 0.869 121.977 121.223 -0.192 0.000 2.612 144 L HA 0.186 4.526 4.340 0.000 0.000 0.230 144 L C 0.163 176.910 176.870 -0.205 0.000 1.140 144 L CA 0.017 54.733 54.840 -0.207 0.000 0.896 144 L CB -0.620 41.264 42.059 -0.290 0.000 1.065 144 L HN 0.263 nan 8.230 nan 0.000 0.447 145 Q N 1.072 120.757 119.800 -0.192 0.000 2.431 145 Q HA -0.173 4.167 4.340 0.000 0.000 0.344 145 Q C -0.333 175.565 176.000 -0.170 0.000 1.384 145 Q CA 0.547 56.248 55.803 -0.170 0.000 0.984 145 Q CB -0.892 27.765 28.738 -0.134 0.000 1.204 145 Q HN 0.354 nan 8.270 nan 0.000 0.392 146 K N 0.938 121.210 120.400 -0.213 0.000 2.219 146 K HA 0.099 4.419 4.320 0.000 0.000 0.258 146 K C 0.142 176.680 176.600 -0.103 0.000 1.008 146 K CA -0.482 55.676 56.287 -0.214 0.000 0.928 146 K CB 0.424 32.708 32.500 -0.360 0.000 0.983 146 K HN 0.136 nan 8.250 nan 0.000 0.484 147 D N 2.101 122.457 120.400 -0.073 0.000 2.363 147 D HA -0.010 4.630 4.640 0.000 0.000 0.263 147 D C 0.965 177.277 176.300 0.020 0.000 1.258 147 D CA 0.138 54.124 54.000 -0.024 0.000 0.907 147 D CB 0.292 41.079 40.800 -0.020 0.000 1.107 147 D HN 0.353 nan 8.370 nan 0.000 0.495 148 L N 2.841 124.090 121.223 0.044 0.000 2.275 148 L HA -0.135 4.206 4.340 0.000 0.000 0.215 148 L C 2.136 179.047 176.870 0.068 0.000 1.119 148 L CA 0.556 55.453 54.840 0.095 0.000 0.790 148 L CB -0.228 41.916 42.059 0.142 0.000 0.919 148 L HN 0.442 nan 8.230 nan 0.000 0.443 149 Q N -0.083 119.741 119.800 0.040 0.000 2.167 149 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 149 Q C 2.011 178.028 176.000 0.028 0.000 0.970 149 Q CA 1.231 57.047 55.803 0.022 0.000 0.855 149 Q CB -0.004 28.740 28.738 0.010 0.000 0.911 149 Q HN 0.402 nan 8.270 nan 0.000 0.438 150 E N 1.044 121.268 120.200 0.040 0.000 2.107 150 E HA -0.164 4.186 4.350 0.000 0.000 0.191 150 E C 1.682 178.342 176.600 0.101 0.000 0.982 150 E CA 1.144 57.575 56.400 0.052 0.000 0.809 150 E CB 0.013 29.736 29.700 0.037 0.000 0.756 150 E HN 0.197 nan 8.360 nan 0.000 0.459 151 E N -0.566 119.711 120.200 0.129 0.000 2.153 151 E HA -0.123 4.227 4.350 0.000 0.000 0.194 151 E C 1.752 178.460 176.600 0.181 0.000 0.988 151 E CA 1.115 57.648 56.400 0.221 0.000 0.811 151 E CB -0.128 29.721 29.700 0.249 0.000 0.746 151 E HN 0.231 nan 8.360 nan 0.000 0.466 152 M N 0.583 120.222 119.600 0.065 0.000 2.159 152 M HA -0.108 4.373 4.480 0.000 0.000 0.263 152 M C 1.540 177.803 176.300 -0.062 0.000 1.063 152 M CA 1.146 56.422 55.300 -0.039 0.000 1.110 152 M CB -0.967 31.593 32.600 -0.066 0.000 1.374 152 M HN 0.166 nan 8.290 nan 0.000 0.411 153 N N -0.268 118.434 118.700 0.003 0.000 2.120 153 N HA -0.189 4.551 4.740 0.000 0.000 0.188 153 N C 1.686 177.215 175.510 0.031 0.000 1.024 153 N CA 1.147 54.196 53.050 -0.002 0.000 0.852 153 N CB -0.754 37.752 38.487 0.031 0.000 1.003 153 N HN 0.377 nan 8.380 nan 0.000 0.424 154 Y N 1.540 121.827 120.300 -0.022 0.000 2.070 154 Y HA -0.144 4.406 4.550 0.000 0.000 0.280 154 Y C 2.303 178.196 175.900 -0.012 0.000 1.148 154 Y CA 1.163 59.264 58.100 0.001 0.000 1.125 154 Y CB -0.690 37.799 38.460 0.048 0.000 0.975 154 Y HN -0.074 nan 8.280 nan 0.000 0.492 155 I N 0.418 120.927 120.570 -0.102 0.000 2.454 155 I HA -0.269 3.901 4.170 0.000 0.000 0.254 155 I C 2.175 178.067 176.117 -0.376 0.000 1.156 155 I CA 1.175 62.320 61.300 -0.258 0.000 1.433 155 I CB -0.614 37.327 38.000 -0.098 0.000 1.082 155 I HN 0.385 nan 8.210 nan 0.000 0.432 156 I N 0.028 120.386 120.570 -0.354 0.000 2.315 156 I HA -0.275 3.895 4.170 0.000 0.000 0.248 156 I C 2.494 178.506 176.117 -0.174 0.000 1.117 156 I CA 1.284 62.339 61.300 -0.408 0.000 1.404 156 I CB -0.686 37.098 38.000 -0.359 0.000 1.071 156 I HN 0.266 nan 8.210 nan 0.000 0.419 157 A N 1.147 123.867 122.820 -0.167 0.000 1.897 157 A HA -0.121 4.199 4.320 0.000 0.000 0.215 157 A C 2.214 179.699 177.584 -0.164 0.000 1.181 157 A CA 0.984 52.950 52.037 -0.120 0.000 0.620 157 A CB -0.440 18.503 19.000 -0.096 0.000 0.821 157 A HN 0.240 nan 8.150 nan 0.000 0.443 158 I N 0.298 120.699 120.570 -0.282 0.000 2.163 158 I HA -0.254 3.916 4.170 0.000 0.000 0.243 158 I C 2.435 178.419 176.117 -0.222 0.000 1.085 158 I CA 1.485 62.626 61.300 -0.265 0.000 1.347 158 I CB -1.200 36.596 38.000 -0.341 0.000 1.044 158 I HN 0.309 nan 8.210 nan 0.000 0.408 159 I N 0.624 121.020 120.570 -0.290 0.000 2.286 159 I HA -0.276 3.894 4.170 0.000 0.000 0.248 159 I C 2.380 178.397 176.117 -0.167 0.000 1.115 159 I CA 1.265 62.363 61.300 -0.338 0.000 1.392 159 I CB -0.387 37.297 38.000 -0.527 0.000 1.065 159 I HN 0.267 nan 8.210 nan 0.000 0.418 160 E N 0.687 120.842 120.200 -0.076 0.000 2.153 160 E HA -0.233 4.117 4.350 0.000 0.000 0.194 160 E C 1.918 178.492 176.600 -0.043 0.000 0.988 160 E CA 1.194 57.571 56.400 -0.040 0.000 0.811 160 E CB 0.005 29.704 29.700 -0.003 0.000 0.746 160 E HN 0.572 nan 8.360 nan 0.000 0.466 161 E N 0.089 120.255 120.200 -0.057 0.000 2.250 161 E HA -0.034 4.316 4.350 0.000 0.000 0.192 161 E C 0.417 176.998 176.600 -0.031 0.000 0.986 161 E CA 0.474 56.851 56.400 -0.038 0.000 0.849 161 E CB 0.321 29.997 29.700 -0.040 0.000 0.797 161 E HN 0.159 nan 8.360 nan 0.000 0.482 162 Q N 0.508 120.274 119.800 -0.056 0.000 3.048 162 Q HA 0.123 4.463 4.340 0.000 0.000 0.337 162 Q C -2.150 173.815 176.000 -0.058 0.000 0.845 162 Q CA -1.144 54.634 55.803 -0.041 0.000 0.942 162 Q CB 1.272 29.988 28.738 -0.037 0.000 1.454 162 Q HN 0.088 nan 8.270 nan 0.000 0.392 163 P HA -0.143 nan 4.420 nan 0.000 0.228 163 P C 0.473 177.897 177.300 0.206 0.000 1.151 163 P CA 0.883 64.060 63.100 0.129 0.000 0.770 163 P CB 0.434 32.215 31.700 0.135 0.000 0.786 164 K N -0.498 119.925 120.400 0.038 0.000 2.372 164 K HA 0.110 4.430 4.320 0.000 0.000 0.200 164 K C 0.698 177.134 176.600 -0.274 0.000 1.022 164 K CA -0.259 55.995 56.287 -0.054 0.000 1.125 164 K CB -0.197 32.344 32.500 0.068 0.000 0.855 164 K HN 0.140 nan 8.250 nan 0.000 0.524 165 N N 0.578 119.152 118.700 -0.210 0.000 2.458 165 N HA 0.005 4.745 4.740 0.000 0.000 0.270 165 N C 0.556 175.950 175.510 -0.193 0.000 1.102 165 N CA 0.131 53.102 53.050 -0.131 0.000 0.967 165 N CB 0.557 39.011 38.487 -0.055 0.000 1.078 165 N HN -0.065 nan 8.380 nan 0.000 0.471 166 Y N 2.569 122.857 120.300 -0.020 0.000 2.200 166 Y HA -0.162 4.388 4.550 0.000 0.000 0.290 166 Y C 2.120 178.042 175.900 0.036 0.000 1.137 166 Y CA 1.322 59.464 58.100 0.071 0.000 1.163 166 Y CB 0.117 38.648 38.460 0.118 0.000 0.988 166 Y HN 0.576 nan 8.280 nan 0.000 0.518 167 Q N -0.273 119.597 119.800 0.117 0.000 2.124 167 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 167 Q C 2.526 178.245 176.000 -0.468 0.000 0.977 167 Q CA 1.984 57.724 55.803 -0.104 0.000 0.850 167 Q CB -0.913 27.756 28.738 -0.116 0.000 0.901 167 Q HN 0.552 nan 8.270 nan 0.000 0.429 168 V N -3.406 116.190 119.914 -0.529 0.000 2.427 168 V HA -0.149 3.971 4.120 0.000 0.000 0.248 168 V C 1.580 177.366 176.094 -0.513 0.000 1.051 168 V CA 1.331 63.189 62.300 -0.738 0.000 1.048 168 V CB -0.982 30.464 31.823 -0.629 0.000 0.666 168 V HN 0.347 nan 8.190 nan 0.000 0.456 169 W N 0.284 121.411 121.300 -0.289 0.000 2.436 169 W HA 0.034 4.694 4.660 0.000 0.000 0.284 169 W C 2.661 179.079 176.519 -0.169 0.000 1.225 169 W CA 1.432 58.637 57.345 -0.234 0.000 1.271 169 W CB -0.500 28.868 29.460 -0.152 0.000 1.114 169 W HN 0.450 nan 8.180 nan 0.000 0.559 170 H N -1.473 117.609 119.070 0.020 0.000 2.357 170 H HA -0.213 4.343 4.556 0.000 0.000 0.301 170 H C 2.094 177.347 175.328 -0.125 0.000 1.082 170 H CA 2.457 58.483 56.048 -0.037 0.000 1.342 170 H CB -0.526 29.234 29.762 -0.003 0.000 1.389 170 H HN 0.157 nan 8.280 nan 0.000 0.511 171 H N 0.330 119.165 119.070 -0.392 0.000 2.321 171 H HA -0.070 4.487 4.556 0.000 0.000 0.300 171 H C 2.620 177.698 175.328 -0.416 0.000 1.087 171 H CA 2.063 57.844 56.048 -0.446 0.000 1.319 171 H CB -0.119 29.324 29.762 -0.531 0.000 1.379 171 H HN 0.259 nan 8.280 nan 0.000 0.501 172 R N 0.270 120.557 120.500 -0.355 0.000 2.081 172 R HA -0.156 4.184 4.340 0.000 0.000 0.235 172 R C 2.553 178.692 176.300 -0.267 0.000 1.131 172 R CA 1.676 57.562 56.100 -0.357 0.000 0.960 172 R CB -0.182 29.864 30.300 -0.423 0.000 0.856 172 R HN 0.336 nan 8.270 nan 0.000 0.436 173 R N 0.064 120.416 120.500 -0.246 0.000 2.081 173 R HA -0.094 4.247 4.340 0.000 0.000 0.235 173 R C 2.044 178.084 176.300 -0.434 0.000 1.131 173 R CA 1.595 57.502 56.100 -0.322 0.000 0.960 173 R CB -0.205 29.775 30.300 -0.533 0.000 0.856 173 R HN 0.116 nan 8.270 nan 0.000 0.436 174 V N 1.529 121.081 119.914 -0.603 0.000 2.332 174 V HA -0.265 3.855 4.120 0.000 0.000 0.248 174 V C 2.406 177.995 176.094 -0.842 0.000 1.055 174 V CA 1.753 63.603 62.300 -0.749 0.000 1.038 174 V CB -0.413 30.847 31.823 -0.938 0.000 0.651 174 V HN 0.354 nan 8.190 nan 0.000 0.450 175 L N -0.526 120.275 121.223 -0.704 0.000 2.017 175 L HA -0.164 4.176 4.340 0.000 0.000 0.208 175 L C 2.494 179.308 176.870 -0.093 0.000 1.073 175 L CA 1.320 55.907 54.840 -0.422 0.000 0.745 175 L CB -0.686 41.179 42.059 -0.323 0.000 0.894 175 L HN 0.204 nan 8.230 nan 0.000 0.432 176 V N -0.201 119.703 119.914 -0.017 0.000 2.407 176 V HA -0.279 3.841 4.120 0.000 0.000 0.248 176 V C 2.350 178.641 176.094 0.328 0.000 1.055 176 V CA 1.740 64.139 62.300 0.165 0.000 1.049 176 V CB -0.479 31.531 31.823 0.312 0.000 0.662 176 V HN 0.450 nan 8.190 nan 0.000 0.455 177 E N -1.049 119.341 120.200 0.317 0.000 2.077 177 E HA -0.222 4.129 4.350 0.000 0.000 0.193 177 E C 2.124 178.950 176.600 0.377 0.000 0.989 177 E CA 1.567 58.199 56.400 0.386 0.000 0.800 177 E CB -0.159 29.691 29.700 0.250 0.000 0.746 177 E HN 0.649 nan 8.360 nan 0.000 0.452 178 W N 0.677 122.049 121.300 0.120 0.000 2.355 178 W HA -0.091 4.569 4.660 0.000 0.000 0.309 178 W C 1.959 178.522 176.519 0.075 0.000 1.206 178 W CA 0.734 58.123 57.345 0.074 0.000 1.284 178 W CB -0.865 28.613 29.460 0.029 0.000 1.145 178 W HN 0.113 nan 8.180 nan 0.000 0.502 179 L N 0.276 121.689 121.223 0.317 0.000 2.395 179 L HA -0.052 4.288 4.340 0.000 0.000 0.218 179 L C 1.153 178.128 176.870 0.175 0.000 1.130 179 L CA 0.774 55.728 54.840 0.190 0.000 0.826 179 L CB -0.688 41.444 42.059 0.121 0.000 0.941 179 L HN -0.013 nan 8.230 nan 0.000 0.451 180 K N 0.125 120.680 120.400 0.258 0.000 3.016 180 K HA -0.238 4.082 4.320 0.000 0.000 0.262 180 K C -0.217 176.500 176.600 0.195 0.000 1.043 180 K CA 0.842 57.336 56.287 0.344 0.000 0.761 180 K CB -1.551 31.098 32.500 0.249 0.000 1.230 180 K HN 0.247 nan 8.250 nan 0.000 0.485 181 D N 0.121 120.525 120.400 0.007 0.000 2.440 181 D HA 0.189 4.829 4.640 0.000 0.000 0.252 181 D C -1.888 174.205 176.300 -0.346 0.000 1.180 181 D CA -2.206 51.711 54.000 -0.139 0.000 0.894 181 D CB 1.294 42.064 40.800 -0.050 0.000 1.111 181 D HN -0.078 nan 8.370 nan 0.000 0.544 182 P HA 0.056 nan 4.420 nan 0.000 0.268 182 P C 0.920 178.032 177.300 -0.313 0.000 1.329 182 P CA -0.005 62.712 63.100 -0.637 0.000 0.899 182 P CB 0.312 31.288 31.700 -1.207 0.000 1.378 183 S N 0.254 115.826 115.700 -0.214 0.000 2.420 183 S HA -0.226 4.244 4.470 0.000 0.000 0.237 183 S C 1.882 176.429 174.600 -0.088 0.000 1.023 183 S CA 1.162 59.286 58.200 -0.126 0.000 0.991 183 S CB -0.922 62.225 63.200 -0.087 0.000 0.792 183 S HN 0.259 nan 8.310 nan 0.000 0.488 184 Q N -0.106 119.645 119.800 -0.080 0.000 2.376 184 Q HA 0.094 4.434 4.340 0.000 0.000 0.206 184 Q C 1.920 177.933 176.000 0.021 0.000 0.921 184 Q CA 0.386 56.168 55.803 -0.034 0.000 0.911 184 Q CB 0.026 28.733 28.738 -0.052 0.000 1.032 184 Q HN 0.458 nan 8.270 nan 0.000 0.510 185 E N 1.441 121.647 120.200 0.009 0.000 2.048 185 E HA -0.212 4.138 4.350 0.000 0.000 0.202 185 E C 2.037 178.698 176.600 0.103 0.000 1.021 185 E CA 1.175 57.645 56.400 0.115 0.000 0.825 185 E CB -0.456 29.278 29.700 0.057 0.000 0.756 185 E HN 0.353 nan 8.360 nan 0.000 0.454 186 L N 0.613 121.818 121.223 -0.030 0.000 2.079 186 L HA -0.193 4.147 4.340 0.000 0.000 0.210 186 L C 2.648 179.443 176.870 -0.126 0.000 1.081 186 L CA 1.482 56.252 54.840 -0.118 0.000 0.752 186 L CB -0.432 41.523 42.059 -0.173 0.000 0.896 186 L HN 0.225 nan 8.230 nan 0.000 0.433 187 E N 0.093 120.263 120.200 -0.049 0.000 2.072 187 E HA -0.236 4.114 4.350 0.000 0.000 0.190 187 E C 2.178 178.783 176.600 0.009 0.000 0.982 187 E CA 0.884 57.263 56.400 -0.034 0.000 0.803 187 E CB -0.060 29.638 29.700 -0.003 0.000 0.755 187 E HN 0.360 nan 8.360 nan 0.000 0.453 188 F N 1.623 121.538 119.950 -0.058 0.000 2.102 188 F HA -0.160 4.367 4.527 0.000 0.000 0.298 188 F C 1.915 177.699 175.800 -0.027 0.000 1.105 188 F CA 1.497 59.470 58.000 -0.045 0.000 1.239 188 F CB -0.294 38.680 39.000 -0.044 0.000 0.991 188 F HN -0.012 nan 8.300 nan 0.000 0.474 189 I N 0.474 120.919 120.570 -0.207 0.000 2.226 189 I HA -0.294 3.876 4.170 0.000 0.000 0.245 189 I C 2.687 178.609 176.117 -0.324 0.000 1.100 189 I CA 1.207 62.332 61.300 -0.292 0.000 1.374 189 I CB -0.987 36.957 38.000 -0.094 0.000 1.057 189 I HN 0.270 nan 8.210 nan 0.000 0.413 190 A N 0.396 123.065 122.820 -0.253 0.000 1.972 190 A HA -0.225 4.095 4.320 0.000 0.000 0.219 190 A C 1.916 179.428 177.584 -0.121 0.000 1.169 190 A CA 1.925 53.869 52.037 -0.154 0.000 0.635 190 A CB -0.486 18.436 19.000 -0.130 0.000 0.810 190 A HN 0.357 nan 8.150 nan 0.000 0.446 191 D N 0.027 120.319 120.400 -0.179 0.000 2.123 191 D HA -0.093 4.547 4.640 0.000 0.000 0.200 191 D C 1.905 178.090 176.300 -0.192 0.000 0.976 191 D CA 0.869 54.777 54.000 -0.153 0.000 0.831 191 D CB -0.226 40.489 40.800 -0.141 0.000 0.974 191 D HN 0.333 nan 8.370 nan 0.000 0.469 192 I N 0.965 121.340 120.570 -0.325 0.000 2.252 192 I HA -0.170 4.000 4.170 0.000 0.000 0.245 192 I C 2.439 178.462 176.117 -0.156 0.000 1.102 192 I CA 0.711 61.861 61.300 -0.251 0.000 1.385 192 I CB -0.917 36.909 38.000 -0.290 0.000 1.064 192 I HN 0.047 nan 8.210 nan 0.000 0.414 193 L N 0.458 121.562 121.223 -0.199 0.000 2.456 193 L HA -0.161 4.179 4.340 0.000 0.000 0.224 193 L C 2.075 178.911 176.870 -0.057 0.000 1.148 193 L CA 0.613 55.353 54.840 -0.166 0.000 0.825 193 L CB -0.574 41.320 42.059 -0.276 0.000 0.937 193 L HN 0.326 nan 8.230 nan 0.000 0.450 194 N N -0.055 118.613 118.700 -0.054 0.000 2.409 194 N HA -0.112 4.628 4.740 0.000 0.000 0.179 194 N C 1.653 177.156 175.510 -0.011 0.000 1.032 194 N CA 0.859 53.898 53.050 -0.018 0.000 0.898 194 N CB 0.259 38.735 38.487 -0.019 0.000 0.971 194 N HN 0.543 nan 8.380 nan 0.000 0.441 195 Q N -1.033 118.754 119.800 -0.022 0.000 2.339 195 Q HA 0.063 4.403 4.340 0.000 0.000 0.205 195 Q C -0.409 175.598 176.000 0.012 0.000 0.925 195 Q CA 0.513 56.313 55.803 -0.005 0.000 0.898 195 Q CB 0.719 29.449 28.738 -0.014 0.000 1.013 195 Q HN 0.043 nan 8.270 nan 0.000 0.504 196 D N -0.585 119.823 120.400 0.013 0.000 2.337 196 D HA 0.268 4.908 4.640 0.000 0.000 0.238 196 D C -0.293 176.041 176.300 0.057 0.000 1.331 196 D CA -0.240 53.785 54.000 0.042 0.000 0.967 196 D CB 0.965 41.795 40.800 0.051 0.000 1.382 196 D HN 0.050 nan 8.370 nan 0.000 0.549 197 A N 3.306 126.182 122.820 0.093 0.000 2.259 197 A HA -0.077 4.243 4.320 0.000 0.000 0.212 197 A C 1.371 179.174 177.584 0.364 0.000 1.178 197 A CA 0.935 53.078 52.037 0.176 0.000 0.734 197 A CB -0.012 19.085 19.000 0.161 0.000 0.774 197 A HN 0.452 nan 8.150 nan 0.000 0.481 198 K N -0.195 120.368 120.400 0.271 0.000 2.438 198 K HA 0.085 4.405 4.320 0.000 0.000 0.205 198 K C 0.047 176.823 176.600 0.294 0.000 1.033 198 K CA -0.420 56.059 56.287 0.320 0.000 1.089 198 K CB 0.249 32.859 32.500 0.184 0.000 0.857 198 K HN 0.290 nan 8.250 nan 0.000 0.522 199 N N 1.478 120.298 118.700 0.200 0.000 2.417 199 N HA -0.117 4.623 4.740 0.000 0.000 0.272 199 N C 0.500 176.085 175.510 0.126 0.000 1.304 199 N CA 0.472 53.594 53.050 0.120 0.000 0.906 199 N CB 0.246 38.752 38.487 0.031 0.000 1.135 199 N HN 0.188 nan 8.380 nan 0.000 0.483 200 Y N 4.741 125.020 120.300 -0.036 0.000 2.165 200 Y HA -0.251 4.299 4.550 0.000 0.000 0.286 200 Y C 2.125 177.845 175.900 -0.301 0.000 1.155 200 Y CA 1.731 59.758 58.100 -0.122 0.000 1.164 200 Y CB 0.026 38.343 38.460 -0.239 0.000 0.978 200 Y HN 0.711 nan 8.280 nan 0.000 0.513 201 H N -1.197 117.715 119.070 -0.263 0.000 2.352 201 H HA -0.163 4.393 4.556 0.000 0.000 0.299 201 H C 2.340 176.992 175.328 -1.128 0.000 1.097 201 H CA 1.298 56.872 56.048 -0.791 0.000 1.311 201 H CB -0.709 28.241 29.762 -1.354 0.000 1.377 201 H HN 0.487 nan 8.280 nan 0.000 0.504 202 A N 0.916 123.204 122.820 -0.886 0.000 1.877 202 A HA -0.177 4.143 4.320 0.000 0.000 0.216 202 A C 2.319 179.625 177.584 -0.462 0.000 1.186 202 A CA 1.378 52.946 52.037 -0.782 0.000 0.620 202 A CB -1.221 17.484 19.000 -0.491 0.000 0.822 202 A HN 0.447 nan 8.150 nan 0.000 0.443 203 W N -0.317 120.805 121.300 -0.296 0.000 2.363 203 W HA -0.147 4.513 4.660 0.000 0.000 0.296 203 W C 2.655 178.997 176.519 -0.296 0.000 1.212 203 W CA 1.426 58.610 57.345 -0.268 0.000 1.260 203 W CB -0.177 29.086 29.460 -0.328 0.000 1.131 203 W HN 0.539 nan 8.180 nan 0.000 0.530 204 Q N -0.404 119.317 119.800 -0.132 0.000 2.084 204 Q HA -0.296 4.044 4.340 0.000 0.000 0.202 204 Q C 2.095 178.115 176.000 0.033 0.000 0.978 204 Q CA 2.067 57.810 55.803 -0.100 0.000 0.844 204 Q CB -0.427 28.256 28.738 -0.091 0.000 0.898 204 Q HN 0.387 nan 8.270 nan 0.000 0.426 205 H N 0.079 119.098 119.070 -0.085 0.000 2.387 205 H HA -0.043 4.513 4.556 0.000 0.000 0.299 205 H C 2.095 177.541 175.328 0.197 0.000 1.090 205 H CA 1.952 58.073 56.048 0.120 0.000 1.332 205 H CB 0.100 29.955 29.762 0.155 0.000 1.386 205 H HN 0.150 nan 8.280 nan 0.000 0.516 206 R N 0.049 120.593 120.500 0.074 0.000 2.081 206 R HA -0.140 4.201 4.340 0.000 0.000 0.235 206 R C 2.282 178.569 176.300 -0.022 0.000 1.131 206 R CA 1.840 57.941 56.100 0.001 0.000 0.960 206 R CB -0.022 30.251 30.300 -0.046 0.000 0.856 206 R HN 0.504 nan 8.270 nan 0.000 0.436 207 Q N -1.092 118.672 119.800 -0.060 0.000 2.119 207 Q HA -0.215 4.126 4.340 0.000 0.000 0.201 207 Q C 1.648 177.662 176.000 0.024 0.000 0.972 207 Q CA 1.579 57.270 55.803 -0.185 0.000 0.847 207 Q CB -0.177 28.194 28.738 -0.612 0.000 0.903 207 Q HN 0.466 nan 8.270 nan 0.000 0.433 208 W N 0.526 121.770 121.300 -0.093 0.000 2.379 208 W HA -0.194 4.466 4.660 0.000 0.000 0.307 208 W C 1.799 178.294 176.519 -0.040 0.000 1.200 208 W CA 1.255 58.573 57.345 -0.044 0.000 1.297 208 W CB -0.445 28.980 29.460 -0.059 0.000 1.140 208 W HN -0.188 nan 8.180 nan 0.000 0.507 209 V N 1.595 121.368 119.914 -0.235 0.000 2.255 209 V HA -0.357 3.764 4.120 0.000 0.000 0.247 209 V C 2.324 178.226 176.094 -0.320 0.000 1.051 209 V CA 2.352 64.409 62.300 -0.404 0.000 1.018 209 V CB -1.029 30.668 31.823 -0.210 0.000 0.641 209 V HN 0.244 nan 8.190 nan 0.000 0.445 210 I N -0.493 119.893 120.570 -0.307 0.000 2.208 210 I HA -0.346 3.824 4.170 0.000 0.000 0.245 210 I C 2.642 178.329 176.117 -0.717 0.000 1.097 210 I CA 2.038 63.028 61.300 -0.516 0.000 1.363 210 I CB -0.314 37.364 38.000 -0.537 0.000 1.051 210 I HN 0.384 nan 8.210 nan 0.000 0.413 211 Q N 0.612 120.145 119.800 -0.446 0.000 2.049 211 Q HA -0.254 4.086 4.340 0.000 0.000 0.198 211 Q C 2.091 177.950 176.000 -0.235 0.000 0.971 211 Q CA 1.523 57.209 55.803 -0.196 0.000 0.833 211 Q CB 0.064 28.869 28.738 0.113 0.000 0.896 211 Q HN 0.249 nan 8.270 nan 0.000 0.434 212 E N -0.421 119.494 120.200 -0.474 0.000 2.110 212 E HA -0.142 4.208 4.350 0.000 0.000 0.193 212 E C 0.395 176.527 176.600 -0.781 0.000 0.988 212 E CA 1.261 57.241 56.400 -0.701 0.000 0.804 212 E CB 0.007 28.959 29.700 -1.246 0.000 0.745 212 E HN 0.423 nan 8.360 nan 0.000 0.458 213 F N -0.005 119.716 119.950 -0.381 0.000 2.668 213 F HA 0.388 4.915 4.527 0.000 0.000 0.301 213 F C -0.096 175.583 175.800 -0.201 0.000 1.106 213 F CA -0.337 57.512 58.000 -0.252 0.000 1.289 213 F CB 0.190 39.035 39.000 -0.258 0.000 1.006 213 F HN -0.227 nan 8.300 nan 0.000 0.535 214 R N 1.250 121.683 120.500 -0.112 0.000 3.127 214 R HA -0.190 4.150 4.340 0.000 0.000 0.247 214 R C -0.683 175.535 176.300 -0.136 0.000 0.896 214 R CA 0.258 56.321 56.100 -0.063 0.000 0.624 214 R CB -2.174 28.207 30.300 0.136 0.000 1.154 214 R HN 0.382 nan 8.270 nan 0.000 0.474 215 L N -0.038 120.943 121.223 -0.403 0.000 3.048 215 L HA 0.179 4.519 4.340 0.000 0.000 0.234 215 L C 0.945 177.655 176.870 -0.266 0.000 1.318 215 L CA -0.347 54.346 54.840 -0.245 0.000 1.109 215 L CB -0.087 41.845 42.059 -0.212 0.000 1.480 215 L HN 0.371 nan 8.230 nan 0.000 0.495 216 W N -0.662 120.623 121.300 -0.025 0.000 2.576 216 W HA -0.025 4.635 4.660 0.000 0.000 0.270 216 W C 1.807 178.306 176.519 -0.032 0.000 1.255 216 W CA -0.131 57.191 57.345 -0.039 0.000 1.314 216 W CB -0.079 29.332 29.460 -0.082 0.000 1.101 216 W HN 0.312 nan 8.180 nan 0.000 0.595 217 D N 0.682 121.187 120.400 0.174 0.000 2.191 217 D HA -0.248 4.392 4.640 0.000 0.000 0.190 217 D C 0.892 177.233 176.300 0.068 0.000 1.007 217 D CA 1.784 55.840 54.000 0.094 0.000 0.865 217 D CB -0.616 40.217 40.800 0.055 0.000 0.929 217 D HN 0.362 nan 8.370 nan 0.000 0.447 218 N N -1.020 117.715 118.700 0.057 0.000 2.187 218 N HA 0.051 4.792 4.740 0.000 0.000 0.212 218 N C 0.970 176.536 175.510 0.092 0.000 1.152 218 N CA -0.125 52.959 53.050 0.055 0.000 0.872 218 N CB 0.767 39.272 38.487 0.030 0.000 1.025 218 N HN -0.046 nan 8.380 nan 0.000 0.514 219 E N 1.124 121.394 120.200 0.116 0.000 2.106 219 E HA -0.062 4.288 4.350 0.000 0.000 0.192 219 E C 1.574 178.289 176.600 0.191 0.000 0.984 219 E CA 0.703 57.213 56.400 0.183 0.000 0.806 219 E CB -0.057 29.769 29.700 0.211 0.000 0.750 219 E HN 0.230 nan 8.360 nan 0.000 0.458 220 L N 0.894 122.185 121.223 0.112 0.000 2.191 220 L HA -0.129 4.211 4.340 0.000 0.000 0.212 220 L C 2.264 179.135 176.870 0.002 0.000 1.103 220 L CA 1.949 56.806 54.840 0.030 0.000 0.769 220 L CB -0.555 41.487 42.059 -0.028 0.000 0.908 220 L HN 0.291 nan 8.230 nan 0.000 0.438 221 Q N -2.166 117.661 119.800 0.045 0.000 2.137 221 Q HA -0.251 4.089 4.340 0.000 0.000 0.198 221 Q C 2.209 178.252 176.000 0.071 0.000 0.960 221 Q CA 1.388 57.211 55.803 0.034 0.000 0.847 221 Q CB -0.379 28.387 28.738 0.046 0.000 0.915 221 Q HN 0.594 nan 8.270 nan 0.000 0.448 222 Y N 0.490 120.794 120.300 0.006 0.000 2.181 222 Y HA -0.185 4.365 4.550 0.000 0.000 0.288 222 Y C 1.956 177.873 175.900 0.027 0.000 1.146 222 Y CA 1.420 59.535 58.100 0.024 0.000 1.164 222 Y CB -0.319 38.169 38.460 0.046 0.000 0.982 222 Y HN -0.037 nan 8.280 nan 0.000 0.515 223 V N 0.554 120.467 119.914 -0.002 0.000 2.343 223 V HA -0.302 3.819 4.120 0.000 0.000 0.247 223 V C 2.056 178.022 176.094 -0.213 0.000 1.051 223 V CA 2.284 64.507 62.300 -0.128 0.000 1.036 223 V CB -0.628 31.143 31.823 -0.086 0.000 0.654 223 V HN 0.387 nan 8.190 nan 0.000 0.451 224 D N -0.738 119.565 120.400 -0.162 0.000 2.144 224 D HA -0.195 4.445 4.640 0.000 0.000 0.199 224 D C 2.168 178.403 176.300 -0.109 0.000 0.984 224 D CA 1.259 55.179 54.000 -0.133 0.000 0.834 224 D CB -0.198 40.542 40.800 -0.100 0.000 0.955 224 D HN 0.507 nan 8.370 nan 0.000 0.465 225 Q N 0.296 120.021 119.800 -0.126 0.000 2.079 225 Q HA -0.102 4.239 4.340 0.000 0.000 0.200 225 Q C 2.359 178.264 176.000 -0.159 0.000 0.974 225 Q CA 0.759 56.491 55.803 -0.119 0.000 0.840 225 Q CB -0.073 28.600 28.738 -0.110 0.000 0.898 225 Q HN 0.304 nan 8.270 nan 0.000 0.430 226 L N 0.453 121.521 121.223 -0.258 0.000 2.156 226 L HA -0.131 4.209 4.340 0.000 0.000 0.208 226 L C 2.385 179.164 176.870 -0.151 0.000 1.095 226 L CA 0.463 55.173 54.840 -0.215 0.000 0.770 226 L CB -0.221 41.679 42.059 -0.265 0.000 0.914 226 L HN 0.283 nan 8.230 nan 0.000 0.439 227 L N -0.683 120.426 121.223 -0.190 0.000 2.275 227 L HA -0.178 4.162 4.340 0.000 0.000 0.215 227 L C 2.722 179.541 176.870 -0.086 0.000 1.119 227 L CA 0.726 55.454 54.840 -0.188 0.000 0.790 227 L CB -0.338 41.535 42.059 -0.309 0.000 0.919 227 L HN 0.076 nan 8.230 nan 0.000 0.443 228 K N -0.512 119.847 120.400 -0.068 0.000 2.116 228 K HA -0.070 4.250 4.320 0.000 0.000 0.203 228 K C 1.837 178.424 176.600 -0.022 0.000 1.052 228 K CA 0.820 57.087 56.287 -0.034 0.000 0.952 228 K CB -0.150 32.334 32.500 -0.027 0.000 0.729 228 K HN 0.487 nan 8.250 nan 0.000 0.446 229 E N 0.047 120.227 120.200 -0.033 0.000 2.106 229 E HA -0.109 4.241 4.350 0.000 0.000 0.192 229 E C 0.224 176.827 176.600 0.004 0.000 0.984 229 E CA 1.171 57.562 56.400 -0.015 0.000 0.806 229 E CB 0.182 29.867 29.700 -0.024 0.000 0.750 229 E HN 0.232 nan 8.360 nan 0.000 0.458 230 D N -0.569 119.834 120.400 0.005 0.000 2.362 230 D HA -0.019 4.621 4.640 0.000 0.000 0.232 230 D C -0.045 176.288 176.300 0.055 0.000 1.329 230 D CA -0.175 53.847 54.000 0.036 0.000 0.944 230 D CB 1.032 41.860 40.800 0.046 0.000 1.471 230 D HN -0.122 nan 8.370 nan 0.000 0.533 231 V N 4.351 124.313 119.914 0.081 0.000 3.026 231 V HA -0.033 4.087 4.120 0.000 0.000 0.265 231 V C 1.694 177.969 176.094 0.302 0.000 1.121 231 V CA 1.501 63.902 62.300 0.169 0.000 1.142 231 V CB -0.337 31.578 31.823 0.154 0.000 0.730 231 V HN 0.431 nan 8.190 nan 0.000 0.503 232 R N 0.267 120.878 120.500 0.186 0.000 2.317 232 R HA 0.114 4.454 4.340 0.000 0.000 0.208 232 R C 0.729 177.125 176.300 0.160 0.000 0.914 232 R CA -0.160 56.037 56.100 0.161 0.000 1.060 232 R CB -0.162 30.203 30.300 0.108 0.000 1.015 232 R HN 0.384 nan 8.270 nan 0.000 0.498 233 N N 1.786 120.584 118.700 0.164 0.000 2.400 233 N HA -0.073 4.667 4.740 0.000 0.000 0.267 233 N C 0.475 176.076 175.510 0.151 0.000 1.208 233 N CA 0.266 53.385 53.050 0.115 0.000 0.951 233 N CB 0.580 39.107 38.487 0.067 0.000 1.227 233 N HN 0.023 nan 8.380 nan 0.000 0.488 234 N N 1.959 120.721 118.700 0.103 0.000 2.272 234 N HA -0.103 4.637 4.740 0.000 0.000 0.185 234 N C 1.064 176.555 175.510 -0.033 0.000 1.014 234 N CA 1.262 54.362 53.050 0.082 0.000 0.870 234 N CB 0.242 38.740 38.487 0.019 0.000 0.975 234 N HN 0.391 nan 8.380 nan 0.000 0.433 235 S N -1.050 114.537 115.700 -0.187 0.000 2.383 235 S HA -0.054 4.416 4.470 0.000 0.000 0.227 235 S C 1.931 176.047 174.600 -0.808 0.000 1.026 235 S CA 0.909 58.763 58.200 -0.577 0.000 0.981 235 S CB -0.153 62.568 63.200 -0.797 0.000 0.818 235 S HN 0.185 nan 8.310 nan 0.000 0.472 236 V N -0.231 119.368 119.914 -0.526 0.000 2.453 236 V HA -0.100 4.020 4.120 0.000 0.000 0.247 236 V C 1.805 177.669 176.094 -0.382 0.000 1.048 236 V CA 1.158 63.158 62.300 -0.501 0.000 1.049 236 V CB -0.757 30.875 31.823 -0.318 0.000 0.672 236 V HN 0.565 nan 8.190 nan 0.000 0.457 237 W N 0.622 121.779 121.300 -0.237 0.000 2.402 237 W HA -0.123 4.538 4.660 0.000 0.000 0.286 237 W C 2.470 178.921 176.519 -0.113 0.000 1.221 237 W CA 1.603 58.825 57.345 -0.206 0.000 1.257 237 W CB -0.502 28.862 29.460 -0.161 0.000 1.120 237 W HN 0.307 nan 8.180 nan 0.000 0.551 238 N N 0.122 118.855 118.700 0.054 0.000 2.142 238 N HA -0.239 4.501 4.740 0.000 0.000 0.186 238 N C 1.751 177.312 175.510 0.085 0.000 1.023 238 N CA 1.644 54.728 53.050 0.056 0.000 0.852 238 N CB -0.287 38.140 38.487 -0.100 0.000 0.998 238 N HN -0.001 nan 8.380 nan 0.000 0.424 239 Q N 0.862 120.598 119.800 -0.108 0.000 2.084 239 Q HA -0.076 4.264 4.340 0.000 0.000 0.202 239 Q C 2.092 178.223 176.000 0.218 0.000 0.978 239 Q CA 1.449 57.278 55.803 0.044 0.000 0.844 239 Q CB -0.274 28.401 28.738 -0.105 0.000 0.898 239 Q HN 0.333 nan 8.270 nan 0.000 0.426 240 R N -0.918 119.619 120.500 0.062 0.000 2.096 240 R HA -0.227 4.113 4.340 0.000 0.000 0.240 240 R C 2.374 178.834 176.300 0.267 0.000 1.139 240 R CA 1.796 57.924 56.100 0.046 0.000 0.952 240 R CB -0.561 29.602 30.300 -0.229 0.000 0.854 240 R HN 0.522 nan 8.270 nan 0.000 0.436 241 H N -0.411 118.883 119.070 0.372 0.000 2.423 241 H HA -0.169 4.387 4.556 0.000 0.000 0.297 241 H C 1.790 177.352 175.328 0.391 0.000 1.075 241 H CA 1.733 58.100 56.048 0.531 0.000 1.342 241 H CB -0.168 29.909 29.762 0.525 0.000 1.395 241 H HN 0.280 nan 8.280 nan 0.000 0.530 242 F N 1.014 121.143 119.950 0.298 0.000 2.113 242 F HA -0.161 4.366 4.527 0.000 0.000 0.297 242 F C 2.291 178.216 175.800 0.209 0.000 1.103 242 F CA 1.348 59.500 58.000 0.254 0.000 1.248 242 F CB -0.777 38.373 39.000 0.250 0.000 0.999 242 F HN -0.051 nan 8.300 nan 0.000 0.475 243 V N 1.159 121.148 119.914 0.125 0.000 2.237 243 V HA -0.317 3.803 4.120 0.000 0.000 0.245 243 V C 2.516 178.469 176.094 -0.234 0.000 1.046 243 V CA 2.312 64.618 62.300 0.011 0.000 1.007 243 V CB -0.685 31.234 31.823 0.160 0.000 0.638 243 V HN 0.383 nan 8.190 nan 0.000 0.445 244 I N 1.148 121.597 120.570 -0.202 0.000 2.163 244 I HA -0.249 3.921 4.170 0.000 0.000 0.243 244 I C 2.630 178.443 176.117 -0.507 0.000 1.085 244 I CA 2.027 63.091 61.300 -0.393 0.000 1.347 244 I CB -0.570 37.134 38.000 -0.493 0.000 1.044 244 I HN 0.495 nan 8.210 nan 0.000 0.408 245 S N 0.217 115.666 115.700 -0.418 0.000 2.474 245 S HA -0.086 4.384 4.470 0.000 0.000 0.235 245 S C 1.518 175.910 174.600 -0.347 0.000 0.997 245 S CA 0.872 58.885 58.200 -0.313 0.000 0.949 245 S CB -0.368 62.705 63.200 -0.212 0.000 0.766 245 S HN 0.436 nan 8.310 nan 0.000 0.517 246 N N 1.070 119.449 118.700 -0.534 0.000 2.236 246 N HA 0.120 4.860 4.740 0.000 0.000 0.196 246 N C 1.137 176.078 175.510 -0.949 0.000 1.114 246 N CA 1.098 53.683 53.050 -0.774 0.000 0.859 246 N CB 0.793 38.574 38.487 -1.177 0.000 0.982 246 N HN 0.815 nan 8.380 nan 0.000 0.493 247 T N -2.887 111.240 114.554 -0.713 0.000 3.066 247 T HA -0.005 4.345 4.350 0.000 0.000 0.176 247 T C 1.939 176.407 174.700 -0.387 0.000 0.826 247 T CA 0.922 62.667 62.100 -0.592 0.000 1.280 247 T CB -0.722 67.855 68.868 -0.485 0.000 2.214 247 T HN 0.008 nan 8.240 nan 0.000 0.399 248 T N -0.271 114.084 114.554 -0.333 0.000 2.821 248 T HA 0.395 4.745 4.350 0.000 0.000 0.267 248 T C 1.508 176.048 174.700 -0.267 0.000 1.046 248 T CA 1.113 63.054 62.100 -0.265 0.000 1.139 248 T CB -1.383 67.339 68.868 -0.243 0.000 0.871 248 T HN 1.757 nan 8.240 nan 0.000 0.454 249 G N 0.185 108.771 108.800 -0.356 0.000 2.757 249 G HA2 -0.144 3.816 3.960 0.000 0.000 0.638 249 G HA3 -0.144 3.816 3.960 0.000 0.000 0.638 249 G C -0.199 174.486 174.900 -0.358 0.000 1.344 249 G CA -0.130 44.796 45.100 -0.289 0.000 0.855 249 G HN 0.366 nan 8.290 nan 0.000 0.537 250 Y N 0.446 120.692 120.300 -0.090 0.000 2.467 250 Y HA 0.252 4.802 4.550 0.000 0.000 0.250 250 Y C 2.787 178.668 175.900 -0.033 0.000 1.155 250 Y CA 0.980 59.043 58.100 -0.061 0.000 1.249 250 Y CB 0.665 39.089 38.460 -0.059 0.000 1.146 250 Y HN 0.747 nan 8.280 nan 0.000 0.524 251 S N -1.005 114.747 115.700 0.086 0.000 2.474 251 S HA -0.133 4.337 4.470 0.000 0.000 0.235 251 S C 0.619 175.241 174.600 0.037 0.000 0.997 251 S CA 0.627 58.863 58.200 0.060 0.000 0.949 251 S CB -0.300 62.919 63.200 0.031 0.000 0.766 251 S HN 0.313 nan 8.310 nan 0.000 0.517 252 D N 1.630 122.035 120.400 0.009 0.000 2.352 252 D HA 0.216 4.856 4.640 0.000 0.000 0.245 252 D C 1.060 177.373 176.300 0.021 0.000 1.224 252 D CA -0.332 53.666 54.000 -0.003 0.000 0.879 252 D CB 0.539 41.315 40.800 -0.039 0.000 1.057 252 D HN 0.140 nan 8.370 nan 0.000 0.491 253 R N 2.827 123.349 120.500 0.037 0.000 2.154 253 R HA -0.223 4.117 4.340 0.000 0.000 0.248 253 R C 1.816 178.142 176.300 0.042 0.000 1.155 253 R CA 1.665 57.798 56.100 0.055 0.000 0.979 253 R CB -0.113 30.220 30.300 0.056 0.000 0.869 253 R HN 0.533 nan 8.270 nan 0.000 0.452 254 A N 0.219 123.051 122.820 0.020 0.000 1.929 254 A HA -0.069 4.251 4.320 0.000 0.000 0.216 254 A C 2.280 179.868 177.584 0.007 0.000 1.176 254 A CA 1.095 53.139 52.037 0.012 0.000 0.628 254 A CB -0.166 18.833 19.000 -0.003 0.000 0.816 254 A HN 0.117 nan 8.150 nan 0.000 0.444 255 V N -0.365 119.544 119.914 -0.007 0.000 2.323 255 V HA -0.179 3.941 4.120 0.000 0.000 0.244 255 V C 2.437 178.555 176.094 0.040 0.000 1.041 255 V CA 1.712 63.996 62.300 -0.027 0.000 1.025 255 V CB -0.774 30.985 31.823 -0.107 0.000 0.656 255 V HN 0.560 nan 8.190 nan 0.000 0.451 256 L N 0.571 121.844 121.223 0.084 0.000 2.013 256 L HA -0.228 4.112 4.340 0.000 0.000 0.212 256 L C 2.458 179.377 176.870 0.082 0.000 1.073 256 L CA 2.472 57.392 54.840 0.133 0.000 0.753 256 L CB -0.708 41.414 42.059 0.105 0.000 0.890 256 L HN 0.485 nan 8.230 nan 0.000 0.432 257 E N -0.770 119.466 120.200 0.059 0.000 2.077 257 E HA -0.287 4.064 4.350 0.000 0.000 0.193 257 E C 2.447 179.083 176.600 0.061 0.000 0.989 257 E CA 1.094 57.523 56.400 0.048 0.000 0.800 257 E CB -0.222 29.505 29.700 0.045 0.000 0.746 257 E HN 0.465 nan 8.360 nan 0.000 0.452 258 R N 0.292 120.829 120.500 0.061 0.000 2.091 258 R HA -0.171 4.170 4.340 0.000 0.000 0.238 258 R C 2.019 178.398 176.300 0.130 0.000 1.136 258 R CA 1.615 57.757 56.100 0.070 0.000 0.959 258 R CB -0.028 30.288 30.300 0.027 0.000 0.856 258 R HN 0.139 nan 8.270 nan 0.000 0.437 259 E N 0.171 120.466 120.200 0.159 0.000 2.047 259 E HA -0.120 4.230 4.350 0.000 0.000 0.191 259 E C 2.100 178.884 176.600 0.306 0.000 0.987 259 E CA 1.113 57.687 56.400 0.290 0.000 0.799 259 E CB -0.341 29.595 29.700 0.395 0.000 0.752 259 E HN 0.179 nan 8.360 nan 0.000 0.449 260 V N 1.371 121.379 119.914 0.157 0.000 2.407 260 V HA -0.256 3.864 4.120 0.000 0.000 0.248 260 V C 2.521 178.652 176.094 0.061 0.000 1.055 260 V CA 1.826 64.165 62.300 0.066 0.000 1.049 260 V CB -0.439 31.361 31.823 -0.038 0.000 0.662 260 V HN 0.199 nan 8.190 nan 0.000 0.455 261 Q N -0.553 119.296 119.800 0.081 0.000 2.079 261 Q HA -0.223 4.117 4.340 0.000 0.000 0.200 261 Q C 2.034 178.090 176.000 0.093 0.000 0.974 261 Q CA 1.995 57.833 55.803 0.058 0.000 0.840 261 Q CB -0.649 28.125 28.738 0.060 0.000 0.898 261 Q HN 0.735 nan 8.270 nan 0.000 0.430 262 Y N 0.138 120.465 120.300 0.045 0.000 2.181 262 Y HA -0.196 4.354 4.550 0.000 0.000 0.288 262 Y C 2.003 177.956 175.900 0.089 0.000 1.146 262 Y CA 2.241 60.374 58.100 0.055 0.000 1.164 262 Y CB -0.431 38.069 38.460 0.067 0.000 0.982 262 Y HN 0.138 nan 8.280 nan 0.000 0.515 263 T N 1.211 115.891 114.554 0.211 0.000 2.777 263 T HA -0.160 4.190 4.350 0.000 0.000 0.266 263 T C 2.009 176.617 174.700 -0.153 0.000 1.040 263 T CA 1.683 63.855 62.100 0.120 0.000 1.141 263 T CB -0.525 68.488 68.868 0.241 0.000 0.868 263 T HN 0.313 nan 8.240 nan 0.000 0.444 264 L N 1.137 122.262 121.223 -0.164 0.000 2.131 264 L HA -0.127 4.213 4.340 0.000 0.000 0.210 264 L C 2.988 179.735 176.870 -0.205 0.000 1.092 264 L CA 1.148 55.842 54.840 -0.242 0.000 0.759 264 L CB -0.622 41.323 42.059 -0.189 0.000 0.903 264 L HN 0.219 nan 8.230 nan 0.000 0.435 265 E N -0.811 119.287 120.200 -0.171 0.000 2.106 265 E HA -0.162 4.188 4.350 0.000 0.000 0.192 265 E C 2.174 178.669 176.600 -0.176 0.000 0.984 265 E CA 1.079 57.383 56.400 -0.160 0.000 0.806 265 E CB -0.210 29.398 29.700 -0.152 0.000 0.750 265 E HN 0.388 nan 8.360 nan 0.000 0.458 266 M N -0.369 119.091 119.600 -0.233 0.000 2.200 266 M HA 0.119 4.599 4.480 0.000 0.000 0.265 266 M C 2.341 178.577 176.300 -0.108 0.000 1.066 266 M CA 1.216 56.425 55.300 -0.152 0.000 1.127 266 M CB -0.880 31.686 32.600 -0.057 0.000 1.379 266 M HN 0.240 nan 8.290 nan 0.000 0.420 267 I N 0.606 121.053 120.570 -0.206 0.000 2.315 267 I HA -0.273 3.897 4.170 0.000 0.000 0.248 267 I C 2.872 178.966 176.117 -0.039 0.000 1.117 267 I CA 1.636 62.800 61.300 -0.227 0.000 1.404 267 I CB -0.673 37.001 38.000 -0.543 0.000 1.071 267 I HN 0.333 nan 8.210 nan 0.000 0.419 268 K N 0.714 121.073 120.400 -0.068 0.000 2.097 268 K HA -0.147 4.173 4.320 0.000 0.000 0.206 268 K C 1.836 178.519 176.600 0.138 0.000 1.049 268 K CA 1.336 57.634 56.287 0.018 0.000 0.933 268 K CB -1.001 31.444 32.500 -0.093 0.000 0.717 268 K HN 0.146 nan 8.250 nan 0.000 0.442 269 L N -0.414 120.842 121.223 0.053 0.000 2.109 269 L HA 0.075 4.415 4.340 0.000 0.000 0.207 269 L C 0.540 177.460 176.870 0.084 0.000 1.086 269 L CA 1.081 55.957 54.840 0.059 0.000 0.760 269 L CB 0.478 42.547 42.059 0.017 0.000 0.910 269 L HN 0.168 nan 8.230 nan 0.000 0.437 270 V N 0.759 120.730 119.914 0.095 0.000 2.558 270 V HA 0.200 4.320 4.120 0.000 0.000 0.261 270 V C -1.563 174.637 176.094 0.177 0.000 0.958 270 V CA -0.773 61.602 62.300 0.125 0.000 0.852 270 V CB 1.345 33.234 31.823 0.109 0.000 1.067 270 V HN 0.039 nan 8.190 nan 0.000 0.468 271 P HA -0.178 nan 4.420 nan 0.000 0.217 271 P C 0.537 178.131 177.300 0.490 0.000 1.148 271 P CA 1.214 64.536 63.100 0.370 0.000 0.828 271 P CB 0.304 32.219 31.700 0.359 0.000 0.783 272 H N 0.348 119.598 119.070 0.300 0.000 2.726 272 H HA 0.382 4.938 4.556 0.000 0.000 0.244 272 H C -0.579 174.960 175.328 0.351 0.000 1.669 272 H CA -0.472 55.796 56.048 0.367 0.000 1.293 272 H CB -1.096 28.795 29.762 0.215 0.000 1.640 272 H HN -0.106 nan 8.280 nan 0.000 0.553 273 N N 2.486 121.305 118.700 0.198 0.000 2.581 273 N HA 0.005 4.745 4.740 0.000 0.000 0.279 273 N C 0.622 175.960 175.510 -0.287 0.000 1.124 273 N CA -0.384 52.648 53.050 -0.030 0.000 0.833 273 N CB 0.951 39.430 38.487 -0.014 0.000 1.338 273 N HN 0.681 nan 8.380 nan 0.000 0.533 274 E N 1.503 121.300 120.200 -0.671 0.000 2.118 274 E HA -0.153 4.197 4.350 0.000 0.000 0.195 274 E C 0.663 176.996 176.600 -0.445 0.000 0.992 274 E CA 1.370 57.237 56.400 -0.889 0.000 0.804 274 E CB 0.319 29.572 29.700 -0.745 0.000 0.741 274 E HN 0.580 nan 8.360 nan 0.000 0.458 275 S N 0.332 115.790 115.700 -0.403 0.000 2.359 275 S HA -0.199 4.271 4.470 0.000 0.000 0.224 275 S C 2.027 176.086 174.600 -0.903 0.000 1.035 275 S CA 1.128 59.022 58.200 -0.509 0.000 1.018 275 S CB -0.310 62.626 63.200 -0.440 0.000 0.876 275 S HN 0.506 nan 8.310 nan 0.000 0.448 276 A N 0.476 122.637 122.820 -1.098 0.000 1.877 276 A HA -0.115 4.205 4.320 0.000 0.000 0.216 276 A C 1.863 179.035 177.584 -0.687 0.000 1.186 276 A CA 1.343 52.580 52.037 -1.334 0.000 0.620 276 A CB -1.083 17.357 19.000 -0.933 0.000 0.822 276 A HN 0.671 nan 8.150 nan 0.000 0.443 277 W N 0.331 121.396 121.300 -0.392 0.000 2.363 277 W HA -0.111 4.549 4.660 0.000 0.000 0.296 277 W C 2.111 178.575 176.519 -0.092 0.000 1.212 277 W CA 1.083 58.332 57.345 -0.159 0.000 1.260 277 W CB -0.255 29.133 29.460 -0.120 0.000 1.131 277 W HN 0.314 nan 8.180 nan 0.000 0.530 278 N N -0.880 117.822 118.700 0.004 0.000 2.188 278 N HA -0.213 4.527 4.740 0.000 0.000 0.184 278 N C 1.375 176.884 175.510 -0.003 0.000 1.018 278 N CA 1.298 54.340 53.050 -0.013 0.000 0.858 278 N CB -0.987 37.455 38.487 -0.076 0.000 0.989 278 N HN 0.220 nan 8.380 nan 0.000 0.426 279 Y N 1.277 121.475 120.300 -0.170 0.000 2.133 279 Y HA -0.112 4.438 4.550 0.000 0.000 0.287 279 Y C 2.224 178.110 175.900 -0.024 0.000 1.134 279 Y CA 0.999 59.060 58.100 -0.065 0.000 1.133 279 Y CB -0.616 37.840 38.460 -0.007 0.000 0.987 279 Y HN -0.024 nan 8.280 nan 0.000 0.502 280 L N 1.256 122.480 121.223 0.001 0.000 2.013 280 L HA -0.228 4.112 4.340 0.000 0.000 0.212 280 L C 2.435 179.347 176.870 0.071 0.000 1.073 280 L CA 2.342 57.177 54.840 -0.007 0.000 0.753 280 L CB -0.983 41.068 42.059 -0.013 0.000 0.890 280 L HN 0.281 nan 8.230 nan 0.000 0.432 281 K N -1.115 119.397 120.400 0.186 0.000 2.097 281 K HA -0.094 4.226 4.320 0.000 0.000 0.205 281 K C 1.985 178.510 176.600 -0.125 0.000 1.050 281 K CA 1.103 57.390 56.287 -0.001 0.000 0.938 281 K CB -0.505 31.896 32.500 -0.165 0.000 0.718 281 K HN 0.513 nan 8.250 nan 0.000 0.442 282 G N 2.112 110.818 108.800 -0.156 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 1.448 176.174 174.900 -0.290 0.000 1.154 282 G CA 1.114 46.082 45.100 -0.220 0.000 0.767 282 G HN 0.531 nan 8.290 nan 0.000 0.552 283 I N -2.365 117.953 120.570 -0.420 0.000 3.564 283 I HA 0.321 4.491 4.170 0.000 0.000 0.294 283 I C 1.748 177.673 176.117 -0.320 0.000 1.289 283 I CA 0.584 61.567 61.300 -0.529 0.000 1.325 283 I CB 0.012 37.508 38.000 -0.840 0.000 1.039 283 I HN 0.101 nan 8.210 nan 0.000 0.474 284 L N 0.504 121.601 121.223 -0.209 0.000 2.685 284 L HA 0.098 4.438 4.340 0.000 0.000 0.235 284 L C 2.607 179.455 176.870 -0.036 0.000 1.070 284 L CA 0.314 55.075 54.840 -0.132 0.000 0.888 284 L CB -0.235 41.731 42.059 -0.154 0.000 1.203 284 L HN 0.230 nan 8.230 nan 0.000 0.499 285 Q N 0.330 120.085 119.800 -0.075 0.000 2.152 285 Q HA -0.260 4.080 4.340 0.000 0.000 0.206 285 Q C 0.894 176.885 176.000 -0.016 0.000 0.985 285 Q CA 2.190 57.958 55.803 -0.058 0.000 0.863 285 Q CB -0.341 28.340 28.738 -0.097 0.000 0.904 285 Q HN 0.331 nan 8.270 nan 0.000 0.422 286 D N 0.300 120.690 120.400 -0.017 0.000 2.277 286 D HA -0.040 4.600 4.640 0.000 0.000 0.208 286 D C 1.854 178.176 176.300 0.037 0.000 0.962 286 D CA 0.617 54.620 54.000 0.006 0.000 0.865 286 D CB 0.044 40.844 40.800 -0.000 0.000 0.939 286 D HN 0.365 nan 8.370 nan 0.000 0.510 287 R N 0.249 120.791 120.500 0.070 0.000 2.153 287 R HA 0.215 4.555 4.340 0.000 0.000 0.218 287 R C 0.902 177.280 176.300 0.129 0.000 1.072 287 R CA 0.755 56.930 56.100 0.125 0.000 0.990 287 R CB -0.013 30.428 30.300 0.234 0.000 0.889 287 R HN 0.062 nan 8.270 nan 0.000 0.452 288 G N 1.427 110.308 108.800 0.136 0.000 3.373 288 G HA2 -0.121 3.839 3.960 0.000 0.000 0.685 288 G HA3 -0.121 3.839 3.960 0.000 0.000 0.685 288 G C 0.268 175.285 174.900 0.194 0.000 1.166 288 G CA -0.666 44.495 45.100 0.103 0.000 1.063 288 G HN 0.101 nan 8.290 nan 0.000 0.481 289 L N 1.542 122.861 121.223 0.159 0.000 2.127 289 L HA -0.126 4.214 4.340 0.000 0.000 0.211 289 L C 3.025 180.026 176.870 0.218 0.000 1.089 289 L CA 2.119 57.097 54.840 0.230 0.000 0.757 289 L CB -0.413 41.706 42.059 0.100 0.000 0.899 289 L HN 0.850 nan 8.230 nan 0.000 0.434 290 S N -0.552 115.207 115.700 0.099 0.000 2.515 290 S HA -0.096 4.374 4.470 0.000 0.000 0.231 290 S C 1.803 176.394 174.600 -0.015 0.000 0.987 290 S CA 0.296 58.527 58.200 0.052 0.000 0.936 290 S CB -0.278 62.939 63.200 0.028 0.000 0.766 290 S HN 0.410 nan 8.310 nan 0.000 0.528 291 R N -0.185 120.250 120.500 -0.109 0.000 2.313 291 R HA 0.156 4.496 4.340 0.000 0.000 0.199 291 R C -0.569 175.362 176.300 -0.616 0.000 0.958 291 R CA 0.357 56.239 56.100 -0.364 0.000 1.047 291 R CB -0.062 29.948 30.300 -0.484 0.000 0.955 291 R HN 0.514 nan 8.270 nan 0.000 0.481 292 Y N 0.438 120.756 120.300 0.030 0.000 2.747 292 Y HA 0.228 4.778 4.550 0.000 0.000 0.362 292 Y C -1.536 174.379 175.900 0.025 0.000 1.026 292 Y CA -2.721 55.396 58.100 0.029 0.000 1.135 292 Y CB 0.807 39.291 38.460 0.039 0.000 1.175 292 Y HN -0.033 nan 8.280 nan 0.000 0.643 293 P HA -0.223 nan 4.420 nan 0.000 0.216 293 P C 0.724 178.065 177.300 0.067 0.000 1.154 293 P CA 1.630 64.767 63.100 0.061 0.000 0.865 293 P CB 0.608 32.325 31.700 0.029 0.000 0.789 294 N N -0.519 118.226 118.700 0.074 0.000 2.381 294 N HA -0.085 4.655 4.740 0.000 0.000 0.182 294 N C 1.750 177.285 175.510 0.043 0.000 1.025 294 N CA 0.414 53.496 53.050 0.053 0.000 0.888 294 N CB -1.048 37.470 38.487 0.051 0.000 0.965 294 N HN 0.123 nan 8.380 nan 0.000 0.438 295 L N 0.396 121.660 121.223 0.069 0.000 2.027 295 L HA 0.006 4.346 4.340 0.000 0.000 0.206 295 L C 1.939 178.807 176.870 -0.002 0.000 1.074 295 L CA 1.167 56.019 54.840 0.020 0.000 0.745 295 L CB -0.910 41.182 42.059 0.054 0.000 0.898 295 L HN 0.091 nan 8.230 nan 0.000 0.433 296 L N 0.227 121.471 121.223 0.034 0.000 2.013 296 L HA -0.244 4.096 4.340 0.000 0.000 0.212 296 L C 2.224 179.100 176.870 0.008 0.000 1.073 296 L CA 1.921 56.766 54.840 0.009 0.000 0.753 296 L CB -1.207 40.867 42.059 0.024 0.000 0.890 296 L HN 0.410 nan 8.230 nan 0.000 0.432 297 N N -0.527 118.186 118.700 0.022 0.000 2.142 297 N HA -0.216 4.524 4.740 0.000 0.000 0.186 297 N C 1.863 177.375 175.510 0.005 0.000 1.023 297 N CA 1.458 54.521 53.050 0.021 0.000 0.852 297 N CB -0.327 38.174 38.487 0.024 0.000 0.998 297 N HN 0.567 nan 8.380 nan 0.000 0.424 298 Q N 0.490 120.285 119.800 -0.009 0.000 2.181 298 Q HA -0.007 4.333 4.340 0.000 0.000 0.205 298 Q C 1.982 177.962 176.000 -0.034 0.000 0.980 298 Q CA 0.835 56.622 55.803 -0.028 0.000 0.862 298 Q CB 0.068 28.780 28.738 -0.044 0.000 0.905 298 Q HN 0.349 nan 8.270 nan 0.000 0.429 299 L N -0.364 120.838 121.223 -0.035 0.000 2.095 299 L HA -0.120 4.220 4.340 0.000 0.000 0.204 299 L C 2.138 179.012 176.870 0.007 0.000 1.080 299 L CA 0.529 55.359 54.840 -0.017 0.000 0.759 299 L CB -0.237 41.791 42.059 -0.052 0.000 0.914 299 L HN 0.280 nan 8.230 nan 0.000 0.439 300 L N -0.304 120.924 121.223 0.008 0.000 2.191 300 L HA -0.203 4.137 4.340 0.000 0.000 0.212 300 L C 1.794 178.679 176.870 0.024 0.000 1.103 300 L CA 0.823 55.678 54.840 0.024 0.000 0.769 300 L CB -0.457 41.626 42.059 0.040 0.000 0.908 300 L HN 0.290 nan 8.230 nan 0.000 0.438 301 D N -0.297 120.112 120.400 0.015 0.000 2.317 301 D HA -0.029 4.612 4.640 0.000 0.000 0.211 301 D C 2.217 178.530 176.300 0.023 0.000 0.966 301 D CA 0.818 54.827 54.000 0.015 0.000 0.876 301 D CB 0.320 41.121 40.800 0.002 0.000 0.927 301 D HN 0.349 nan 8.370 nan 0.000 0.519 302 L N 0.126 121.364 121.223 0.025 0.000 2.416 302 L HA 0.021 4.361 4.340 0.000 0.000 0.216 302 L C 2.425 179.357 176.870 0.103 0.000 1.098 302 L CA 0.220 55.093 54.840 0.054 0.000 0.840 302 L CB -0.091 41.991 42.059 0.040 0.000 0.981 302 L HN -0.090 nan 8.230 nan 0.000 0.462 303 Q N 0.518 120.356 119.800 0.064 0.000 2.133 303 Q HA -0.241 4.099 4.340 0.000 0.000 0.208 303 Q C -0.423 175.608 176.000 0.050 0.000 0.991 303 Q CA 2.189 58.019 55.803 0.046 0.000 0.867 303 Q CB -0.749 28.002 28.738 0.022 0.000 0.911 303 Q HN 0.356 nan 8.270 nan 0.000 0.417 304 P HA -0.204 nan 4.420 nan 0.000 0.214 304 P C 1.269 178.601 177.300 0.053 0.000 1.169 304 P CA 2.366 65.493 63.100 0.046 0.000 0.908 304 P CB -0.045 31.684 31.700 0.048 0.000 0.791 305 S N -2.342 113.418 115.700 0.100 0.000 2.583 305 S HA -0.019 4.451 4.470 0.000 0.000 0.203 305 S C 1.301 175.935 174.600 0.057 0.000 0.952 305 S CA 0.103 58.343 58.200 0.067 0.000 0.887 305 S CB -1.599 61.647 63.200 0.076 0.000 0.857 305 S HN 0.117 nan 8.310 nan 0.000 0.611 306 H N 2.391 121.491 119.070 0.050 0.000 3.761 306 H HA 0.512 5.068 4.556 0.000 0.000 0.261 306 H C 0.526 175.913 175.328 0.098 0.000 1.143 306 H CA 0.173 56.271 56.048 0.084 0.000 1.239 306 H CB -0.995 28.829 29.762 0.103 0.000 1.344 306 H HN 0.336 nan 8.280 nan 0.000 0.733 307 S N 0.964 116.742 115.700 0.131 0.000 2.600 307 S HA 0.481 4.951 4.470 0.000 0.000 0.265 307 S C 0.273 174.899 174.600 0.044 0.000 1.325 307 S CA 0.042 58.279 58.200 0.062 0.000 1.002 307 S CB 0.404 63.610 63.200 0.009 0.000 0.921 307 S HN 0.620 nan 8.310 nan 0.000 0.554 308 S N 1.673 117.343 115.700 -0.049 0.000 2.622 308 S HA 0.402 4.872 4.470 0.000 0.000 0.275 308 S C -2.733 171.694 174.600 -0.288 0.000 1.112 308 S CA -0.854 57.286 58.200 -0.099 0.000 0.837 308 S CB 1.140 64.343 63.200 0.005 0.000 1.082 308 S HN 0.469 nan 8.310 nan 0.000 0.456 309 P HA -0.075 nan 4.420 nan 0.000 0.222 309 P C 0.968 178.001 177.300 -0.446 0.000 1.147 309 P CA 1.176 64.029 63.100 -0.412 0.000 0.790 309 P CB -0.303 31.176 31.700 -0.369 0.000 0.780 310 Y N -0.281 119.786 120.300 -0.389 0.000 2.263 310 Y HA -0.078 4.472 4.550 0.000 0.000 0.292 310 Y C 2.809 178.158 175.900 -0.918 0.000 1.130 310 Y CA 0.131 57.854 58.100 -0.629 0.000 1.179 310 Y CB -0.916 36.980 38.460 -0.940 0.000 0.998 310 Y HN -0.140 nan 8.280 nan 0.000 0.532 311 L N -0.097 120.555 121.223 -0.952 0.000 2.027 311 L HA -0.216 4.124 4.340 0.000 0.000 0.206 311 L C 2.078 178.741 176.870 -0.346 0.000 1.074 311 L CA 1.155 55.483 54.840 -0.853 0.000 0.745 311 L CB -0.322 41.453 42.059 -0.472 0.000 0.898 311 L HN 0.185 nan 8.230 nan 0.000 0.433 312 I N 0.635 121.032 120.570 -0.288 0.000 2.208 312 I HA -0.263 3.907 4.170 0.000 0.000 0.245 312 I C 2.890 178.880 176.117 -0.211 0.000 1.097 312 I CA 1.570 62.737 61.300 -0.222 0.000 1.363 312 I CB -1.992 35.844 38.000 -0.273 0.000 1.051 312 I HN 0.335 nan 8.210 nan 0.000 0.413 313 A N 0.343 123.027 122.820 -0.227 0.000 1.933 313 A HA -0.240 4.080 4.320 0.000 0.000 0.218 313 A C 2.360 179.944 177.584 0.001 0.000 1.175 313 A CA 1.292 53.259 52.037 -0.117 0.000 0.628 313 A CB -1.072 17.981 19.000 0.088 0.000 0.814 313 A HN 0.380 nan 8.150 nan 0.000 0.444 314 F N 0.336 120.202 119.950 -0.140 0.000 2.102 314 F HA -0.139 4.388 4.527 0.000 0.000 0.298 314 F C 2.012 177.747 175.800 -0.110 0.000 1.105 314 F CA 1.571 59.531 58.000 -0.067 0.000 1.239 314 F CB -0.089 38.897 39.000 -0.023 0.000 0.991 314 F HN 0.140 nan 8.300 nan 0.000 0.474 315 L N -0.739 120.551 121.223 0.113 0.000 2.042 315 L HA -0.251 4.089 4.340 0.000 0.000 0.210 315 L C 2.309 179.052 176.870 -0.213 0.000 1.076 315 L CA 0.961 55.724 54.840 -0.129 0.000 0.749 315 L CB -0.947 41.036 42.059 -0.126 0.000 0.893 315 L HN 0.006 nan 8.230 nan 0.000 0.432 316 V N -0.201 119.687 119.914 -0.044 0.000 2.287 316 V HA -0.317 3.803 4.120 0.000 0.000 0.248 316 V C 2.145 178.261 176.094 0.037 0.000 1.053 316 V CA 2.000 64.330 62.300 0.051 0.000 1.027 316 V CB -0.551 31.281 31.823 0.015 0.000 0.646 316 V HN 0.452 nan 8.190 nan 0.000 0.447 317 D N -0.216 120.171 120.400 -0.022 0.000 2.144 317 D HA -0.096 4.544 4.640 0.000 0.000 0.199 317 D C 2.105 178.363 176.300 -0.069 0.000 0.984 317 D CA 1.210 55.176 54.000 -0.057 0.000 0.834 317 D CB -0.110 40.589 40.800 -0.168 0.000 0.955 317 D HN 0.403 nan 8.370 nan 0.000 0.465 318 I N 0.083 120.592 120.570 -0.103 0.000 2.142 318 I HA -0.304 3.866 4.170 0.000 0.000 0.240 318 I C 2.251 178.336 176.117 -0.053 0.000 1.078 318 I CA 1.112 62.361 61.300 -0.085 0.000 1.343 318 I CB -0.382 37.537 38.000 -0.135 0.000 1.046 318 I HN 0.055 nan 8.210 nan 0.000 0.405 319 Y N 0.620 120.936 120.300 0.026 0.000 2.165 319 Y HA -0.311 4.239 4.550 0.000 0.000 0.286 319 Y C 2.708 178.584 175.900 -0.040 0.000 1.155 319 Y CA 1.335 59.430 58.100 -0.009 0.000 1.164 319 Y CB -0.240 38.212 38.460 -0.014 0.000 0.978 319 Y HN 0.249 nan 8.280 nan 0.000 0.513 320 E N 0.488 120.760 120.200 0.120 0.000 2.110 320 E HA -0.258 4.092 4.350 0.000 0.000 0.193 320 E C 1.569 178.177 176.600 0.013 0.000 0.988 320 E CA 1.379 57.810 56.400 0.051 0.000 0.804 320 E CB -0.095 29.647 29.700 0.069 0.000 0.745 320 E HN 0.379 nan 8.360 nan 0.000 0.458 321 D N -0.252 120.160 120.400 0.020 0.000 2.144 321 D HA -0.142 4.498 4.640 0.000 0.000 0.200 321 D C 1.975 178.278 176.300 0.005 0.000 0.978 321 D CA 1.113 55.120 54.000 0.013 0.000 0.833 321 D CB 0.055 40.864 40.800 0.016 0.000 0.961 321 D HN 0.211 nan 8.370 nan 0.000 0.470 322 M N -0.492 119.119 119.600 0.019 0.000 2.067 322 M HA -0.125 4.355 4.480 0.000 0.000 0.260 322 M C 2.257 178.526 176.300 -0.053 0.000 1.069 322 M CA 1.113 56.420 55.300 0.010 0.000 1.117 322 M CB -0.283 32.357 32.600 0.067 0.000 1.334 322 M HN 0.089 nan 8.290 nan 0.000 0.407 323 L N -0.457 120.689 121.223 -0.129 0.000 2.127 323 L HA -0.222 4.118 4.340 0.000 0.000 0.211 323 L C 2.278 179.002 176.870 -0.243 0.000 1.089 323 L CA 1.034 55.677 54.840 -0.328 0.000 0.757 323 L CB -0.706 40.899 42.059 -0.757 0.000 0.899 323 L HN 0.289 nan 8.230 nan 0.000 0.434 324 E N 0.426 120.563 120.200 -0.105 0.000 2.204 324 E HA -0.099 4.251 4.350 0.000 0.000 0.194 324 E C 0.679 177.283 176.600 0.007 0.000 0.989 324 E CA 0.706 57.111 56.400 0.008 0.000 0.824 324 E CB 0.138 29.855 29.700 0.029 0.000 0.756 324 E HN 0.354 nan 8.360 nan 0.000 0.477 325 N N 0.876 119.568 118.700 -0.013 0.000 2.839 325 N HA 0.062 4.802 4.740 0.000 0.000 0.314 325 N C -0.752 174.751 175.510 -0.012 0.000 1.449 325 N CA 0.663 53.709 53.050 -0.007 0.000 1.050 325 N CB 0.452 38.935 38.487 -0.007 0.000 1.364 325 N HN 0.194 nan 8.380 nan 0.000 0.512 326 Q N -0.448 119.344 119.800 -0.012 0.000 2.386 326 Q HA -0.210 4.130 4.340 0.000 0.000 0.371 326 Q C 0.938 176.928 176.000 -0.016 0.000 1.309 326 Q CA 1.066 56.862 55.803 -0.012 0.000 1.175 326 Q CB -2.802 25.937 28.738 0.001 0.000 1.352 326 Q HN 0.723 nan 8.270 nan 0.000 0.326 327 C N -0.311 118.974 119.300 -0.025 0.000 2.641 327 C HA 0.793 5.253 4.460 0.000 0.000 0.318 327 C C 0.197 175.176 174.990 -0.018 0.000 1.490 327 C CA -0.827 58.180 59.018 -0.018 0.000 2.260 327 C CB 1.063 28.794 27.740 -0.014 0.000 2.103 327 C HN 0.743 nan 8.230 nan 0.000 0.641 328 D N 1.044 121.436 120.400 -0.013 0.000 2.210 328 D HA 0.286 4.926 4.640 0.000 0.000 0.249 328 D C -0.198 176.090 176.300 -0.020 0.000 1.078 328 D CA 0.429 54.421 54.000 -0.014 0.000 0.875 328 D CB 0.594 41.388 40.800 -0.010 0.000 1.175 328 D HN 0.710 nan 8.370 nan 0.000 0.440 329 N N 0.898 119.585 118.700 -0.023 0.000 2.815 329 N HA -0.180 4.560 4.740 0.000 0.000 0.248 329 N C 0.942 176.426 175.510 -0.043 0.000 1.110 329 N CA 0.511 53.542 53.050 -0.031 0.000 0.699 329 N CB -0.905 37.562 38.487 -0.034 0.000 1.040 329 N HN 0.468 nan 8.380 nan 0.000 0.555 330 K N 0.683 121.060 120.400 -0.039 0.000 2.052 330 K HA -0.293 4.027 4.320 0.000 0.000 0.215 330 K C 1.619 178.187 176.600 -0.053 0.000 1.053 330 K CA 2.115 58.371 56.287 -0.051 0.000 0.934 330 K CB -0.065 32.416 32.500 -0.032 0.000 0.717 330 K HN 0.332 nan 8.250 nan 0.000 0.450 331 E N 0.911 121.090 120.200 -0.036 0.000 2.153 331 E HA -0.199 4.151 4.350 0.000 0.000 0.194 331 E C 1.484 178.050 176.600 -0.058 0.000 0.988 331 E CA 1.909 58.288 56.400 -0.035 0.000 0.811 331 E CB -0.232 29.454 29.700 -0.024 0.000 0.746 331 E HN 0.443 nan 8.360 nan 0.000 0.466 332 D N -0.914 119.446 120.400 -0.067 0.000 2.149 332 D HA -0.113 4.527 4.640 0.000 0.000 0.201 332 D C 1.721 177.933 176.300 -0.147 0.000 0.972 332 D CA 0.954 54.900 54.000 -0.090 0.000 0.835 332 D CB 0.004 40.759 40.800 -0.075 0.000 0.966 332 D HN 0.159 nan 8.370 nan 0.000 0.476 333 I N 0.612 121.089 120.570 -0.155 0.000 2.202 333 I HA -0.139 4.031 4.170 0.000 0.000 0.242 333 I C 2.371 178.338 176.117 -0.249 0.000 1.091 333 I CA 0.596 61.748 61.300 -0.247 0.000 1.368 333 I CB -1.214 36.698 38.000 -0.147 0.000 1.058 333 I HN 0.237 nan 8.210 nan 0.000 0.410 334 L N 1.699 122.837 121.223 -0.142 0.000 2.081 334 L HA -0.223 4.117 4.340 0.000 0.000 0.212 334 L C 2.064 178.876 176.870 -0.096 0.000 1.080 334 L CA 1.947 56.735 54.840 -0.087 0.000 0.754 334 L CB -0.917 41.124 42.059 -0.029 0.000 0.893 334 L HN 0.242 nan 8.230 nan 0.000 0.433 335 N N -0.171 118.461 118.700 -0.113 0.000 2.270 335 N HA -0.140 4.600 4.740 0.000 0.000 0.181 335 N C 1.738 177.162 175.510 -0.144 0.000 1.016 335 N CA 1.174 54.163 53.050 -0.102 0.000 0.870 335 N CB -0.140 38.296 38.487 -0.084 0.000 0.979 335 N HN 0.491 nan 8.380 nan 0.000 0.431 336 K N 0.890 121.139 120.400 -0.252 0.000 2.097 336 K HA 0.008 4.328 4.320 0.000 0.000 0.206 336 K C 2.058 178.511 176.600 -0.245 0.000 1.049 336 K CA 1.155 57.233 56.287 -0.348 0.000 0.933 336 K CB -0.024 32.017 32.500 -0.763 0.000 0.717 336 K HN 0.103 nan 8.250 nan 0.000 0.442 337 A N 1.475 124.171 122.820 -0.206 0.000 1.841 337 A HA -0.105 4.215 4.320 0.000 0.000 0.214 337 A C 2.115 179.693 177.584 -0.010 0.000 1.195 337 A CA 1.102 53.142 52.037 0.006 0.000 0.611 337 A CB -0.745 18.283 19.000 0.047 0.000 0.835 337 A HN 0.141 nan 8.150 nan 0.000 0.443 338 L N -0.683 120.521 121.223 -0.032 0.000 2.081 338 L HA -0.249 4.091 4.340 0.000 0.000 0.212 338 L C 2.615 179.464 176.870 -0.036 0.000 1.080 338 L CA 1.928 56.753 54.840 -0.025 0.000 0.754 338 L CB -0.537 41.506 42.059 -0.026 0.000 0.893 338 L HN 0.593 nan 8.230 nan 0.000 0.433 339 E N 0.412 120.582 120.200 -0.050 0.000 2.106 339 E HA -0.190 4.160 4.350 0.000 0.000 0.192 339 E C 2.332 178.899 176.600 -0.056 0.000 0.984 339 E CA 0.816 57.186 56.400 -0.050 0.000 0.806 339 E CB 0.058 29.724 29.700 -0.055 0.000 0.750 339 E HN 0.451 nan 8.360 nan 0.000 0.458 340 L N -0.231 120.960 121.223 -0.054 0.000 2.072 340 L HA -0.163 4.177 4.340 0.000 0.000 0.205 340 L C 2.616 179.379 176.870 -0.178 0.000 1.079 340 L CA 0.510 55.294 54.840 -0.094 0.000 0.752 340 L CB -0.290 41.742 42.059 -0.045 0.000 0.906 340 L HN 0.356 nan 8.230 nan 0.000 0.436 341 C N 0.009 119.227 119.300 -0.136 0.000 2.413 341 C HA -0.192 4.268 4.460 0.000 0.000 0.276 341 C C 2.788 177.721 174.990 -0.097 0.000 1.236 341 C CA 1.100 60.037 59.018 -0.136 0.000 1.735 341 C CB -0.559 27.186 27.740 0.008 0.000 2.031 341 C HN 0.497 nan 8.230 nan 0.000 0.474 342 E N 0.753 120.919 120.200 -0.056 0.000 2.150 342 E HA -0.070 4.280 4.350 0.000 0.000 0.193 342 E C 1.852 178.418 176.600 -0.057 0.000 0.985 342 E CA 1.035 57.417 56.400 -0.030 0.000 0.814 342 E CB -0.343 29.345 29.700 -0.020 0.000 0.752 342 E HN 0.608 nan 8.360 nan 0.000 0.466 343 I N -0.080 120.432 120.570 -0.095 0.000 2.315 343 I HA -0.255 3.915 4.170 0.000 0.000 0.248 343 I C 2.112 178.143 176.117 -0.143 0.000 1.117 343 I CA 0.692 61.930 61.300 -0.103 0.000 1.404 343 I CB -0.189 37.746 38.000 -0.108 0.000 1.071 343 I HN 0.151 nan 8.210 nan 0.000 0.419 344 L N 0.505 121.575 121.223 -0.254 0.000 2.005 344 L HA -0.180 4.160 4.340 0.000 0.000 0.207 344 L C 2.865 179.668 176.870 -0.111 0.000 1.072 344 L CA 1.484 56.107 54.840 -0.362 0.000 0.744 344 L CB -0.648 40.803 42.059 -1.013 0.000 0.895 344 L HN 0.209 nan 8.230 nan 0.000 0.433 345 A N -0.293 122.524 122.820 -0.005 0.000 1.933 345 A HA -0.212 4.108 4.320 0.000 0.000 0.218 345 A C 2.301 179.929 177.584 0.073 0.000 1.175 345 A CA 1.694 53.815 52.037 0.140 0.000 0.628 345 A CB -0.305 18.792 19.000 0.162 0.000 0.814 345 A HN 0.323 nan 8.150 nan 0.000 0.444 346 K N -1.460 118.953 120.400 0.021 0.000 2.243 346 K HA -0.027 4.293 4.320 0.000 0.000 0.201 346 K C 1.446 178.046 176.600 0.001 0.000 1.051 346 K CA 1.305 57.599 56.287 0.011 0.000 0.970 346 K CB 0.223 32.722 32.500 -0.002 0.000 0.755 346 K HN 0.685 nan 8.250 nan 0.000 0.465 347 E N -1.547 118.643 120.200 -0.016 0.000 2.626 347 E HA 0.117 4.467 4.350 0.000 0.000 0.198 347 E C 1.130 177.708 176.600 -0.036 0.000 0.943 347 E CA -0.328 56.059 56.400 -0.022 0.000 1.515 347 E CB -0.190 29.494 29.700 -0.028 0.000 1.677 347 E HN 0.004 nan 8.360 nan 0.000 0.897 348 K N 0.306 120.670 120.400 -0.061 0.000 2.276 348 K HA 0.270 4.590 4.320 0.000 0.000 0.198 348 K C 0.229 176.794 176.600 -0.059 0.000 1.052 348 K CA 1.216 57.453 56.287 -0.085 0.000 0.984 348 K CB 0.338 32.752 32.500 -0.143 0.000 0.836 348 K HN 0.307 nan 8.250 nan 0.000 0.490 349 D N 0.428 120.826 120.400 -0.003 0.000 2.997 349 D HA 0.022 4.662 4.640 0.000 0.000 0.362 349 D C 0.778 177.192 176.300 0.191 0.000 1.298 349 D CA 0.102 54.171 54.000 0.115 0.000 0.756 349 D CB 0.298 41.250 40.800 0.254 0.000 1.216 349 D HN 0.067 nan 8.370 nan 0.000 0.496 350 T N -1.611 113.007 114.554 0.107 0.000 2.737 350 T HA -0.240 4.110 4.350 0.000 0.000 0.269 350 T C 2.038 176.807 174.700 0.115 0.000 1.040 350 T CA 0.756 62.920 62.100 0.106 0.000 1.142 350 T CB -0.340 68.562 68.868 0.057 0.000 0.861 350 T HN 0.418 nan 8.240 nan 0.000 0.456 351 I N 0.188 120.818 120.570 0.099 0.000 2.700 351 I HA -0.018 4.152 4.170 0.000 0.000 0.261 351 I C 2.243 178.407 176.117 0.079 0.000 1.219 351 I CA 1.015 62.359 61.300 0.073 0.000 1.463 351 I CB -0.036 37.997 38.000 0.054 0.000 1.092 351 I HN 0.152 nan 8.210 nan 0.000 0.452 352 R N 0.321 120.909 120.500 0.146 0.000 2.546 352 R HA 0.059 4.399 4.340 0.000 0.000 0.320 352 R C 1.911 178.339 176.300 0.213 0.000 1.021 352 R CA -0.124 56.042 56.100 0.112 0.000 1.088 352 R CB 0.234 30.549 30.300 0.024 0.000 1.278 352 R HN 0.330 nan 8.270 nan 0.000 0.557 353 K N 0.990 121.529 120.400 0.231 0.000 2.059 353 K HA -0.244 4.076 4.320 0.000 0.000 0.212 353 K C 0.824 177.535 176.600 0.185 0.000 1.050 353 K CA 1.842 58.269 56.287 0.233 0.000 0.927 353 K CB -0.062 32.524 32.500 0.144 0.000 0.714 353 K HN 0.217 nan 8.250 nan 0.000 0.447 354 E N -0.337 119.937 120.200 0.123 0.000 2.150 354 E HA -0.193 4.157 4.350 0.000 0.000 0.193 354 E C 1.964 178.635 176.600 0.119 0.000 0.985 354 E CA 1.159 57.618 56.400 0.098 0.000 0.814 354 E CB -0.253 29.479 29.700 0.053 0.000 0.752 354 E HN 0.444 nan 8.360 nan 0.000 0.466 355 Y N -0.128 120.146 120.300 -0.043 0.000 2.163 355 Y HA -0.208 4.342 4.550 0.000 0.000 0.288 355 Y C 1.618 177.510 175.900 -0.014 0.000 1.136 355 Y CA 1.480 59.512 58.100 -0.114 0.000 1.147 355 Y CB -0.544 37.693 38.460 -0.371 0.000 0.987 355 Y HN 0.045 nan 8.280 nan 0.000 0.509 356 W N 0.606 121.891 121.300 -0.024 0.000 2.363 356 W HA -0.139 4.521 4.660 0.000 0.000 0.296 356 W C 2.559 179.010 176.519 -0.113 0.000 1.212 356 W CA 1.207 58.473 57.345 -0.132 0.000 1.260 356 W CB -0.233 29.230 29.460 0.005 0.000 1.131 356 W HN -0.108 nan 8.180 nan 0.000 0.530 357 R N -0.822 119.792 120.500 0.190 0.000 2.115 357 R HA -0.201 4.139 4.340 0.000 0.000 0.230 357 R C 2.085 178.426 176.300 0.067 0.000 1.111 357 R CA 1.681 57.848 56.100 0.111 0.000 0.976 357 R CB -0.832 29.530 30.300 0.104 0.000 0.870 357 R HN 0.315 nan 8.270 nan 0.000 0.445 358 Y N 0.953 121.203 120.300 -0.083 0.000 2.242 358 Y HA -0.147 4.404 4.550 0.000 0.000 0.291 358 Y C 1.818 177.624 175.900 -0.156 0.000 1.137 358 Y CA 1.106 59.136 58.100 -0.117 0.000 1.181 358 Y CB 0.003 38.381 38.460 -0.138 0.000 0.989 358 Y HN -0.110 nan 8.280 nan 0.000 0.527 359 I N 0.628 120.954 120.570 -0.407 0.000 2.252 359 I HA -0.157 4.013 4.170 0.000 0.000 0.245 359 I C 2.661 178.648 176.117 -0.216 0.000 1.102 359 I CA 1.456 62.496 61.300 -0.433 0.000 1.385 359 I CB -1.911 35.940 38.000 -0.247 0.000 1.064 359 I HN 0.427 nan 8.210 nan 0.000 0.414 360 G N 0.896 109.645 108.800 -0.085 0.000 2.459 360 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 360 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 360 G C 1.870 176.726 174.900 -0.074 0.000 1.183 360 G CA 0.456 45.532 45.100 -0.039 0.000 0.776 360 G HN 0.305 nan 8.290 nan 0.000 0.552 361 R N 0.282 120.727 120.500 -0.092 0.000 2.127 361 R HA -0.040 4.300 4.340 0.000 0.000 0.238 361 R C 2.962 179.180 176.300 -0.136 0.000 1.134 361 R CA 1.355 57.402 56.100 -0.087 0.000 0.975 361 R CB -0.271 29.997 30.300 -0.054 0.000 0.865 361 R HN 0.333 nan 8.270 nan 0.000 0.447 362 S N 1.019 116.574 115.700 -0.242 0.000 2.383 362 S HA -0.031 4.439 4.470 0.000 0.000 0.227 362 S C 1.951 176.450 174.600 -0.168 0.000 1.026 362 S CA 0.830 58.876 58.200 -0.256 0.000 0.981 362 S CB -0.068 62.879 63.200 -0.422 0.000 0.818 362 S HN 0.210 nan 8.310 nan 0.000 0.472 363 L N 1.203 122.363 121.223 -0.105 0.000 2.056 363 L HA -0.126 4.214 4.340 0.000 0.000 0.207 363 L C 2.928 179.796 176.870 -0.004 0.000 1.078 363 L CA 1.028 55.872 54.840 0.006 0.000 0.749 363 L CB -0.527 41.573 42.059 0.069 0.000 0.901 363 L HN 0.266 nan 8.230 nan 0.000 0.433 364 Q N 0.286 120.069 119.800 -0.028 0.000 2.002 364 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 364 Q C 2.389 178.356 176.000 -0.056 0.000 0.988 364 Q CA 2.241 58.029 55.803 -0.024 0.000 0.843 364 Q CB -0.433 28.288 28.738 -0.028 0.000 0.908 364 Q HN 0.587 nan 8.270 nan 0.000 0.420 365 S N -0.755 114.895 115.700 -0.083 0.000 2.595 365 S HA 0.002 4.472 4.470 0.000 0.000 0.235 365 S C 1.554 176.067 174.600 -0.144 0.000 0.974 365 S CA 1.196 59.342 58.200 -0.091 0.000 0.942 365 S CB -0.071 63.082 63.200 -0.078 0.000 0.766 365 S HN 0.385 nan 8.310 nan 0.000 0.536 366 K N 0.289 120.545 120.400 -0.241 0.000 2.391 366 K HA 0.310 4.630 4.320 0.000 0.000 0.197 366 K C 0.313 176.541 176.600 -0.619 0.000 1.087 366 K CA 0.302 56.316 56.287 -0.454 0.000 1.012 366 K CB -0.349 31.777 32.500 -0.624 0.000 0.925 366 K HN 0.806 nan 8.250 nan 0.000 0.547 367 H N -0.128 118.927 119.070 -0.025 0.000 2.429 367 H HA 0.562 5.118 4.556 0.000 0.000 0.231 367 H C -1.039 174.275 175.328 -0.022 0.000 1.416 367 H CA -0.373 55.663 56.048 -0.021 0.000 1.443 367 H CB 1.223 30.973 29.762 -0.019 0.000 1.591 367 H HN 0.214 nan 8.280 nan 0.000 0.507 368 S N 0.000 115.730 115.700 0.050 0.000 2.498 368 S HA 0.000 4.470 4.470 0.000 0.000 0.327 368 S CA 0.000 58.215 58.200 0.025 0.000 1.107 368 S CB 0.000 63.204 63.200 0.007 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517