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 1tn8_1_A 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 SKHSRESDIP ASV 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 0.000 175.807 175.800 0.011 0.000 0.967 55 F CA 0.000 58.006 58.000 0.010 0.000 1.383 55 F CB 0.000 39.003 39.000 0.005 0.000 1.145 56 L N 2.074 123.433 121.223 0.227 0.000 2.277 56 L HA 0.440 4.780 4.340 0.000 0.000 0.284 56 L C 0.228 177.204 176.870 0.178 0.000 1.028 56 L CA -0.170 54.750 54.840 0.133 0.000 0.835 56 L CB 1.166 43.255 42.059 0.050 0.000 1.215 56 L HN 0.125 nan 8.230 nan 0.000 0.425 57 S N 4.113 119.896 115.700 0.139 0.000 2.563 57 S HA 0.017 4.487 4.470 0.000 0.000 0.284 57 S C 1.306 175.963 174.600 0.095 0.000 1.331 57 S CA -0.345 57.916 58.200 0.102 0.000 1.047 57 S CB 0.335 63.571 63.200 0.060 0.000 0.859 57 S HN 0.771 nan 8.310 nan 0.000 0.514 58 L N 2.774 123.969 121.223 -0.047 0.000 2.191 58 L HA -0.016 4.324 4.340 0.000 0.000 0.212 58 L C 0.736 177.367 176.870 -0.398 0.000 1.103 58 L CA 1.991 56.620 54.840 -0.351 0.000 0.769 58 L CB -0.936 40.980 42.059 -0.239 0.000 0.908 58 L HN 0.706 nan 8.230 nan 0.000 0.438 59 D N -0.722 119.585 120.400 -0.154 0.000 2.398 59 D HA 0.027 4.667 4.640 0.000 0.000 0.210 59 D C 0.883 177.167 176.300 -0.026 0.000 1.094 59 D CA 0.069 54.010 54.000 -0.098 0.000 0.839 59 D CB 0.499 41.266 40.800 -0.054 0.000 0.963 59 D HN 0.122 nan 8.370 nan 0.000 0.506 60 S N 2.242 117.954 115.700 0.020 0.000 2.552 60 S HA 0.025 4.495 4.470 0.000 0.000 0.289 60 S C -1.003 173.645 174.600 0.080 0.000 1.304 60 S CA -0.927 57.312 58.200 0.065 0.000 1.063 60 S CB 1.198 64.460 63.200 0.104 0.000 0.848 60 S HN -0.026 nan 8.310 nan 0.000 0.499 61 P HA -0.056 nan 4.420 nan 0.000 0.220 61 P C 0.868 178.204 177.300 0.060 0.000 1.148 61 P CA 1.223 64.352 63.100 0.048 0.000 0.803 61 P CB -0.414 31.303 31.700 0.028 0.000 0.782 62 T N -5.133 109.454 114.554 0.056 0.000 3.223 62 T HA 0.087 4.437 4.350 0.000 0.000 0.259 62 T C 0.305 175.028 174.700 0.037 0.000 1.015 62 T CA -0.818 61.301 62.100 0.031 0.000 0.908 62 T CB -1.288 67.579 68.868 -0.003 0.000 1.054 62 T HN -0.051 nan 8.240 nan 0.000 0.567 63 Y N 1.935 122.216 120.300 -0.032 0.000 2.597 63 Y HA 0.425 4.975 4.550 0.000 0.000 0.336 63 Y C -0.520 175.348 175.900 -0.054 0.000 1.216 63 Y CA -0.414 57.660 58.100 -0.044 0.000 1.463 63 Y CB 0.512 38.957 38.460 -0.025 0.000 1.303 63 Y HN 0.077 nan 8.280 nan 0.000 0.576 64 V N 7.472 126.903 119.914 -0.806 0.000 2.680 64 V HA 0.277 4.397 4.120 0.000 0.000 0.309 64 V C -0.167 175.447 176.094 -0.801 0.000 1.052 64 V CA -1.336 60.620 62.300 -0.573 0.000 0.908 64 V CB 1.746 33.348 31.823 -0.368 0.000 1.001 64 V HN 0.721 nan 8.190 nan 0.000 0.431 65 L N 2.733 123.743 121.223 -0.355 0.000 2.483 65 L HA 0.082 4.422 4.340 0.000 0.000 0.275 65 L C 1.033 177.722 176.870 -0.302 0.000 1.220 65 L CA 0.168 54.898 54.840 -0.182 0.000 0.833 65 L CB 0.088 42.145 42.059 -0.003 0.000 1.102 65 L HN 0.680 nan 8.230 nan 0.000 0.490 66 Y N 1.100 121.134 120.300 -0.443 0.000 2.333 66 Y HA -0.185 4.365 4.550 0.000 0.000 0.290 66 Y C 2.371 177.875 175.900 -0.659 0.000 1.144 66 Y CA 1.297 58.928 58.100 -0.782 0.000 1.228 66 Y CB -0.326 37.281 38.460 -1.420 0.000 0.985 66 Y HN 0.534 nan 8.280 nan 0.000 0.542 67 R N -0.389 120.027 120.500 -0.140 0.000 2.316 67 R HA -0.049 4.291 4.340 0.000 0.000 0.202 67 R C 0.024 176.346 176.300 0.035 0.000 1.029 67 R CA 1.513 57.676 56.100 0.105 0.000 1.018 67 R CB -0.192 30.247 30.300 0.231 0.000 0.888 67 R HN 0.144 nan 8.270 nan 0.000 0.471 68 D N 0.683 121.047 120.400 -0.059 0.000 2.440 68 D HA 0.110 4.750 4.640 0.000 0.000 0.216 68 D C -0.339 175.913 176.300 -0.080 0.000 1.150 68 D CA -0.016 53.952 54.000 -0.053 0.000 0.832 68 D CB 0.478 41.237 40.800 -0.068 0.000 0.992 68 D HN 0.200 nan 8.370 nan 0.000 0.502 69 R N 0.465 120.910 120.500 -0.091 0.000 2.294 69 R HA 0.561 4.901 4.340 0.000 0.000 0.319 69 R C 0.949 177.282 176.300 0.055 0.000 0.984 69 R CA -0.360 55.709 56.100 -0.052 0.000 0.861 69 R CB 1.780 32.026 30.300 -0.088 0.000 1.104 69 R HN -0.134 nan 8.270 nan 0.000 0.451 70 A N 3.474 126.310 122.820 0.026 0.000 1.865 70 A HA -0.215 4.105 4.320 0.000 0.000 0.217 70 A C 1.739 179.345 177.584 0.036 0.000 1.191 70 A CA 1.661 53.716 52.037 0.030 0.000 0.623 70 A CB -0.352 18.649 19.000 0.001 0.000 0.826 70 A HN 0.877 nan 8.150 nan 0.000 0.444 71 E N -1.509 118.696 120.200 0.008 0.000 2.501 71 E HA -0.208 4.142 4.350 0.000 0.000 0.203 71 E C 0.700 177.171 176.600 -0.215 0.000 1.072 71 E CA 0.879 57.218 56.400 -0.101 0.000 0.885 71 E CB -0.380 29.235 29.700 -0.141 0.000 0.813 71 E HN 0.866 nan 8.360 nan 0.000 0.556 72 W N -0.325 120.973 121.300 -0.004 0.000 2.862 72 W HA 0.531 5.191 4.660 0.000 0.000 0.376 72 W C 1.998 178.581 176.519 0.108 0.000 1.028 72 W CA 0.087 57.462 57.345 0.051 0.000 1.757 72 W CB 0.603 30.047 29.460 -0.027 0.000 1.128 72 W HN 0.128 nan 8.180 nan 0.000 0.566 73 A N 0.903 123.854 122.820 0.218 0.000 1.972 73 A HA -0.250 4.070 4.320 0.000 0.000 0.219 73 A C 1.920 179.595 177.584 0.152 0.000 1.169 73 A CA 2.193 54.334 52.037 0.173 0.000 0.635 73 A CB -0.654 18.404 19.000 0.096 0.000 0.810 73 A HN 0.431 nan 8.150 nan 0.000 0.446 74 D N -0.572 119.897 120.400 0.115 0.000 2.264 74 D HA -0.075 4.565 4.640 0.000 0.000 0.208 74 D C 0.541 176.909 176.300 0.114 0.000 0.966 74 D CA 0.467 54.516 54.000 0.081 0.000 0.864 74 D CB -0.254 40.564 40.800 0.031 0.000 0.933 74 D HN 0.288 nan 8.370 nan 0.000 0.499 75 I N 2.117 122.814 120.570 0.211 0.000 2.395 75 I HA 0.142 4.312 4.170 0.000 0.000 0.289 75 I C -0.179 176.034 176.117 0.160 0.000 1.023 75 I CA -0.483 60.956 61.300 0.232 0.000 1.350 75 I CB 1.158 39.437 38.000 0.466 0.000 1.409 75 I HN -0.201 nan 8.210 nan 0.000 0.507 76 D N 8.566 128.983 120.400 0.029 0.000 2.317 76 D HA 0.305 4.945 4.640 0.000 0.000 0.234 76 D C -1.971 174.198 176.300 -0.218 0.000 1.112 76 D CA -1.161 52.803 54.000 -0.061 0.000 0.840 76 D CB 1.102 41.879 40.800 -0.039 0.000 1.078 76 D HN 0.280 nan 8.370 nan 0.000 0.486 77 P HA -0.013 nan 4.420 nan 0.000 0.269 77 P C -0.509 176.600 177.300 -0.319 0.000 1.217 77 P CA -0.289 62.416 63.100 -0.659 0.000 0.783 77 P CB 0.863 32.041 31.700 -0.870 0.000 0.898 78 V N 3.778 123.529 119.914 -0.272 0.000 2.326 78 V HA 0.248 4.368 4.120 0.000 0.000 0.281 78 V C -2.118 173.905 176.094 -0.118 0.000 1.015 78 V CA -1.923 60.280 62.300 -0.162 0.000 0.823 78 V CB 1.084 32.817 31.823 -0.149 0.000 1.009 78 V HN 0.520 nan 8.190 nan 0.000 0.436 79 P HA 0.097 nan 4.420 nan 0.000 0.269 79 P C -0.425 176.864 177.300 -0.018 0.000 1.215 79 P CA -0.179 62.899 63.100 -0.037 0.000 0.780 79 P CB 0.498 32.186 31.700 -0.021 0.000 0.898 80 Q N 2.249 122.054 119.800 0.009 0.000 2.311 80 Q HA 0.028 4.368 4.340 0.000 0.000 0.272 80 Q C -0.004 176.013 176.000 0.030 0.000 1.012 80 Q CA -0.154 55.664 55.803 0.026 0.000 0.891 80 Q CB -0.020 28.753 28.738 0.058 0.000 1.201 80 Q HN 0.204 nan 8.270 nan 0.000 0.391 81 N N 3.707 122.419 118.700 0.020 0.000 2.968 81 N HA 0.023 4.763 4.740 0.000 0.000 0.271 81 N C -0.826 174.699 175.510 0.026 0.000 1.174 81 N CA -0.008 53.052 53.050 0.017 0.000 1.096 81 N CB 0.409 38.900 38.487 0.006 0.000 1.403 81 N HN 0.541 nan 8.380 nan 0.000 0.522 82 D N 1.459 121.880 120.400 0.034 0.000 2.349 82 D HA 0.188 4.828 4.640 0.000 0.000 0.215 82 D C 0.925 177.237 176.300 0.020 0.000 1.016 82 D CA 0.909 54.929 54.000 0.033 0.000 0.870 82 D CB -0.047 40.779 40.800 0.043 0.000 0.917 82 D HN 0.665 nan 8.370 nan 0.000 0.524 83 G N 1.005 109.815 108.800 0.016 0.000 2.710 83 G HA2 -0.185 3.775 3.960 0.000 0.000 0.668 83 G HA3 -0.185 3.775 3.960 0.000 0.000 0.668 83 G C -1.550 173.355 174.900 0.009 0.000 1.320 83 G CA -0.280 44.826 45.100 0.011 0.000 0.860 83 G HN -0.021 nan 8.290 nan 0.000 0.538 84 P HA 0.027 nan 4.420 nan 0.000 0.214 84 P C 0.912 178.214 177.300 0.003 0.000 1.162 84 P CA 1.972 65.075 63.100 0.004 0.000 0.879 84 P CB -0.106 31.596 31.700 0.003 0.000 0.786 85 S N -0.238 115.463 115.700 0.001 0.000 2.399 85 S HA 0.549 5.019 4.470 0.000 0.000 0.215 85 S C -2.592 172.006 174.600 -0.003 0.000 1.456 85 S CA -1.367 56.832 58.200 -0.002 0.000 1.199 85 S CB 0.352 63.550 63.200 -0.003 0.000 1.063 85 S HN -0.048 nan 8.310 nan 0.000 0.476 86 P HA 0.354 nan 4.420 nan 0.000 0.269 86 P C -0.412 176.880 177.300 -0.014 0.000 1.217 86 P CA -0.549 62.548 63.100 -0.006 0.000 0.783 86 P CB 0.510 32.206 31.700 -0.006 0.000 0.898 87 V N -1.890 118.015 119.914 -0.014 0.000 2.914 87 V HA 0.480 4.600 4.120 0.000 0.000 0.314 87 V C 0.453 176.530 176.094 -0.029 0.000 1.084 87 V CA -0.920 61.368 62.300 -0.020 0.000 0.963 87 V CB 1.447 33.262 31.823 -0.013 0.000 1.025 87 V HN 0.645 nan 8.190 nan 0.000 0.432 88 V N -1.310 118.581 119.914 -0.039 0.000 4.931 88 V HA -0.260 3.860 4.120 0.000 0.000 0.254 88 V C 0.365 176.411 176.094 -0.081 0.000 0.620 88 V CA 1.688 63.956 62.300 -0.055 0.000 0.715 88 V CB -2.519 29.281 31.823 -0.038 0.000 0.589 88 V HN 1.471 nan 8.190 nan 0.000 0.982 89 Q N 0.479 120.224 119.800 -0.090 0.000 2.297 89 Q HA 0.582 4.922 4.340 0.000 0.000 0.267 89 Q C 0.035 175.891 176.000 -0.241 0.000 1.006 89 Q CA -0.497 55.228 55.803 -0.129 0.000 0.896 89 Q CB 0.864 29.547 28.738 -0.092 0.000 1.186 89 Q HN 0.847 nan 8.270 nan 0.000 0.392 90 I N 4.780 125.089 120.570 -0.435 0.000 2.342 90 I HA 0.124 4.294 4.170 0.000 0.000 0.291 90 I C 0.028 175.627 176.117 -0.863 0.000 1.010 90 I CA -0.729 60.165 61.300 -0.676 0.000 1.308 90 I CB 1.107 38.564 38.000 -0.905 0.000 1.400 90 I HN 0.574 nan 8.210 nan 0.000 0.488 91 I N 7.776 128.045 120.570 -0.501 0.000 2.268 91 I HA 0.079 4.249 4.170 0.000 0.000 0.298 91 I C 0.085 176.024 176.117 -0.297 0.000 1.185 91 I CA -0.273 60.832 61.300 -0.324 0.000 1.548 91 I CB -1.715 36.184 38.000 -0.168 0.000 1.492 91 I HN 0.380 nan 8.210 nan 0.000 0.711 92 Y N 2.381 122.599 120.300 -0.137 0.000 2.550 92 Y HA 0.076 4.626 4.550 0.000 0.000 0.343 92 Y C 1.654 177.528 175.900 -0.042 0.000 1.245 92 Y CA -0.173 57.821 58.100 -0.178 0.000 1.462 92 Y CB 0.243 38.627 38.460 -0.127 0.000 1.340 92 Y HN 0.549 nan 8.280 nan 0.000 0.604 93 S N 0.742 116.540 115.700 0.163 0.000 2.614 93 S HA 0.073 4.543 4.470 0.000 0.000 0.265 93 S C 0.935 175.659 174.600 0.207 0.000 1.303 93 S CA -0.781 57.508 58.200 0.148 0.000 1.000 93 S CB 1.109 64.388 63.200 0.131 0.000 0.935 93 S HN 0.753 nan 8.310 nan 0.000 0.551 94 E N 1.484 121.779 120.200 0.158 0.000 2.049 94 E HA -0.193 4.157 4.350 0.000 0.000 0.198 94 E C 1.957 178.671 176.600 0.191 0.000 1.007 94 E CA 1.605 58.100 56.400 0.159 0.000 0.809 94 E CB -0.372 29.404 29.700 0.126 0.000 0.749 94 E HN 0.695 nan 8.360 nan 0.000 0.450 95 K N -0.177 120.339 120.400 0.194 0.000 2.044 95 K HA -0.182 4.138 4.320 0.000 0.000 0.210 95 K C 2.137 178.858 176.600 0.202 0.000 1.049 95 K CA 1.432 57.841 56.287 0.205 0.000 0.927 95 K CB -0.374 32.207 32.500 0.135 0.000 0.713 95 K HN 0.071 nan 8.250 nan 0.000 0.443 96 F N 1.683 121.686 119.950 0.090 0.000 2.051 96 F HA -0.199 4.328 4.527 0.000 0.000 0.296 96 F C 2.707 178.540 175.800 0.055 0.000 1.122 96 F CA 1.431 59.484 58.000 0.087 0.000 1.201 96 F CB -0.057 38.993 39.000 0.083 0.000 0.978 96 F HN -0.127 nan 8.300 nan 0.000 0.472 97 R N 0.248 120.955 120.500 0.346 0.000 2.105 97 R HA -0.229 4.111 4.340 0.000 0.000 0.239 97 R C 1.950 178.310 176.300 0.100 0.000 1.135 97 R CA 2.133 58.328 56.100 0.158 0.000 0.967 97 R CB -0.702 29.704 30.300 0.177 0.000 0.861 97 R HN 0.459 nan 8.270 nan 0.000 0.442 98 D N -0.589 119.886 120.400 0.125 0.000 2.084 98 D HA -0.133 4.507 4.640 0.000 0.000 0.196 98 D C 1.852 178.176 176.300 0.039 0.000 0.985 98 D CA 1.409 55.489 54.000 0.133 0.000 0.826 98 D CB 0.063 40.962 40.800 0.165 0.000 0.978 98 D HN 0.065 nan 8.370 nan 0.000 0.456 99 V N -0.256 119.596 119.914 -0.103 0.000 2.295 99 V HA -0.251 3.869 4.120 0.000 0.000 0.246 99 V C 2.007 177.822 176.094 -0.465 0.000 1.049 99 V CA 1.693 63.733 62.300 -0.433 0.000 1.024 99 V CB -0.734 30.819 31.823 -0.450 0.000 0.648 99 V HN 0.330 nan 8.190 nan 0.000 0.447 100 Y N 0.097 120.201 120.300 -0.326 0.000 2.373 100 Y HA -0.143 4.407 4.550 0.000 0.000 0.293 100 Y C 2.424 178.245 175.900 -0.132 0.000 1.129 100 Y CA 1.398 59.354 58.100 -0.240 0.000 1.226 100 Y CB -0.236 38.015 38.460 -0.349 0.000 1.000 100 Y HN 0.311 nan 8.280 nan 0.000 0.549 101 D N -1.217 119.165 120.400 -0.030 0.000 2.178 101 D HA -0.185 4.455 4.640 0.000 0.000 0.202 101 D C 1.615 177.759 176.300 -0.260 0.000 0.974 101 D CA 1.433 55.362 54.000 -0.118 0.000 0.841 101 D CB -0.315 40.410 40.800 -0.125 0.000 0.953 101 D HN 0.368 nan 8.370 nan 0.000 0.478 102 Y N -0.693 119.442 120.300 -0.274 0.000 2.365 102 Y HA -0.039 4.511 4.550 0.000 0.000 0.293 102 Y C 1.996 177.694 175.900 -0.337 0.000 1.119 102 Y CA 0.244 58.126 58.100 -0.364 0.000 1.203 102 Y CB -0.234 37.809 38.460 -0.695 0.000 1.026 102 Y HN -0.086 nan 8.280 nan 0.000 0.549 103 F N 0.955 120.686 119.950 -0.364 0.000 2.146 103 F HA -0.143 4.384 4.527 0.000 0.000 0.298 103 F C 2.212 177.841 175.800 -0.285 0.000 1.096 103 F CA 1.470 59.242 58.000 -0.379 0.000 1.275 103 F CB -0.365 38.294 39.000 -0.569 0.000 1.008 103 F HN -0.203 nan 8.300 nan 0.000 0.480 104 R N 0.132 120.430 120.500 -0.336 0.000 2.127 104 R HA -0.155 4.185 4.340 0.000 0.000 0.238 104 R C 2.412 178.487 176.300 -0.374 0.000 1.134 104 R CA 1.151 57.029 56.100 -0.370 0.000 0.975 104 R CB -0.728 29.480 30.300 -0.153 0.000 0.865 104 R HN 0.438 nan 8.270 nan 0.000 0.447 105 A N 0.710 123.352 122.820 -0.298 0.000 1.855 105 A HA -0.123 4.197 4.320 0.000 0.000 0.215 105 A C 2.340 179.808 177.584 -0.194 0.000 1.191 105 A CA 1.628 53.540 52.037 -0.208 0.000 0.613 105 A CB -0.708 18.197 19.000 -0.158 0.000 0.829 105 A HN 0.228 nan 8.150 nan 0.000 0.442 106 V N -1.814 117.985 119.914 -0.191 0.000 2.407 106 V HA -0.193 3.927 4.120 0.000 0.000 0.248 106 V C 2.331 178.175 176.094 -0.417 0.000 1.055 106 V CA 1.947 64.163 62.300 -0.140 0.000 1.049 106 V CB -1.147 30.708 31.823 0.053 0.000 0.662 106 V HN 0.350 nan 8.190 nan 0.000 0.455 107 L N 0.494 121.213 121.223 -0.840 0.000 2.017 107 L HA -0.151 4.189 4.340 0.000 0.000 0.208 107 L C 2.727 179.319 176.870 -0.464 0.000 1.073 107 L CA 2.565 56.800 54.840 -1.007 0.000 0.745 107 L CB -0.913 40.416 42.059 -1.216 0.000 0.894 107 L HN 0.486 nan 8.230 nan 0.000 0.432 108 Q N -0.778 118.813 119.800 -0.348 0.000 2.135 108 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 108 Q C 2.197 178.128 176.000 -0.115 0.000 0.981 108 Q CA 1.687 57.376 55.803 -0.190 0.000 0.856 108 Q CB -0.025 28.616 28.738 -0.161 0.000 0.902 108 Q HN 0.483 nan 8.270 nan 0.000 0.425 109 R N 0.080 120.517 120.500 -0.104 0.000 2.275 109 R HA -0.040 4.301 4.340 0.000 0.000 0.199 109 R C 0.017 176.319 176.300 0.003 0.000 0.989 109 R CA 0.624 56.702 56.100 -0.037 0.000 1.016 109 R CB 0.208 30.500 30.300 -0.013 0.000 0.918 109 R HN 0.243 nan 8.270 nan 0.000 0.473 110 D N 2.057 122.455 120.400 -0.003 0.000 2.708 110 D HA -0.198 4.442 4.640 0.000 0.000 0.236 110 D C -0.568 175.845 176.300 0.188 0.000 1.146 110 D CA 0.747 54.826 54.000 0.132 0.000 0.662 110 D CB -0.886 39.987 40.800 0.121 0.000 1.059 110 D HN 0.424 nan 8.370 nan 0.000 0.428 111 E N 0.812 121.123 120.200 0.184 0.000 2.166 111 E HA 0.090 4.440 4.350 0.000 0.000 0.279 111 E C -0.123 176.624 176.600 0.245 0.000 1.095 111 E CA -0.320 56.180 56.400 0.166 0.000 0.888 111 E CB 0.424 30.200 29.700 0.126 0.000 1.041 111 E HN 0.216 nan 8.360 nan 0.000 0.414 112 R N 3.656 124.229 120.500 0.121 0.000 2.755 112 R HA 0.179 4.519 4.340 0.000 0.000 0.268 112 R C -0.589 175.712 176.300 0.001 0.000 1.295 112 R CA -0.301 55.819 56.100 0.032 0.000 1.379 112 R CB 0.676 30.959 30.300 -0.028 0.000 1.170 112 R HN 0.488 nan 8.270 nan 0.000 0.584 113 S N -0.666 115.054 115.700 0.035 0.000 2.671 113 S HA 0.215 4.685 4.470 0.000 0.000 0.299 113 S C 0.752 175.368 174.600 0.025 0.000 1.116 113 S CA -0.955 57.245 58.200 -0.000 0.000 0.912 113 S CB 2.127 65.315 63.200 -0.020 0.000 1.130 113 S HN 0.352 nan 8.310 nan 0.000 0.501 114 E N 1.258 121.448 120.200 -0.017 0.000 2.110 114 E HA -0.160 4.190 4.350 0.000 0.000 0.193 114 E C 2.099 178.754 176.600 0.091 0.000 0.988 114 E CA 1.945 58.353 56.400 0.013 0.000 0.804 114 E CB -0.238 29.426 29.700 -0.060 0.000 0.745 114 E HN 0.738 nan 8.360 nan 0.000 0.458 115 R N -0.158 120.361 120.500 0.032 0.000 2.090 115 R HA 0.111 4.451 4.340 0.000 0.000 0.228 115 R C 2.316 178.836 176.300 0.366 0.000 1.110 115 R CA 1.238 57.401 56.100 0.106 0.000 0.973 115 R CB -0.602 29.541 30.300 -0.261 0.000 0.869 115 R HN 0.114 nan 8.270 nan 0.000 0.440 116 A N 1.296 124.307 122.820 0.318 0.000 1.902 116 A HA -0.142 4.178 4.320 0.000 0.000 0.217 116 A C 2.004 179.799 177.584 0.351 0.000 1.181 116 A CA 1.120 53.425 52.037 0.446 0.000 0.623 116 A CB -0.723 18.540 19.000 0.439 0.000 0.818 116 A HN 0.447 nan 8.150 nan 0.000 0.443 117 F N 1.009 121.013 119.950 0.091 0.000 2.065 117 F HA -0.196 4.331 4.527 0.000 0.000 0.298 117 F C 2.132 177.917 175.800 -0.025 0.000 1.112 117 F CA 2.252 60.245 58.000 -0.012 0.000 1.212 117 F CB -0.276 38.679 39.000 -0.075 0.000 0.975 117 F HN 0.144 nan 8.300 nan 0.000 0.476 118 K N -0.247 120.136 120.400 -0.028 0.000 2.147 118 K HA -0.163 4.157 4.320 0.000 0.000 0.205 118 K C 1.956 178.518 176.600 -0.062 0.000 1.049 118 K CA 1.366 57.571 56.287 -0.136 0.000 0.936 118 K CB -0.549 31.966 32.500 0.025 0.000 0.722 118 K HN 0.303 nan 8.250 nan 0.000 0.446 119 L N 1.552 122.830 121.223 0.092 0.000 2.141 119 L HA -0.151 4.189 4.340 0.000 0.000 0.209 119 L C 2.269 179.017 176.870 -0.202 0.000 1.094 119 L CA 2.048 56.886 54.840 -0.004 0.000 0.763 119 L CB -0.928 41.138 42.059 0.013 0.000 0.908 119 L HN 0.257 nan 8.230 nan 0.000 0.437 120 T N -2.847 111.591 114.554 -0.195 0.000 2.915 120 T HA -0.239 4.111 4.350 0.000 0.000 0.269 120 T C 2.063 176.469 174.700 -0.490 0.000 1.071 120 T CA 1.236 63.126 62.100 -0.350 0.000 1.132 120 T CB -0.589 68.128 68.868 -0.251 0.000 0.878 120 T HN 0.491 nan 8.240 nan 0.000 0.479 121 R N 1.349 121.566 120.500 -0.472 0.000 2.073 121 R HA -0.144 4.196 4.340 0.000 0.000 0.234 121 R C 1.762 177.899 176.300 -0.271 0.000 1.134 121 R CA 2.039 57.892 56.100 -0.411 0.000 0.952 121 R CB -0.479 29.567 30.300 -0.423 0.000 0.850 121 R HN 0.339 nan 8.270 nan 0.000 0.433 122 D N 0.372 120.633 120.400 -0.231 0.000 2.117 122 D HA -0.096 4.544 4.640 0.000 0.000 0.198 122 D C 1.777 177.887 176.300 -0.318 0.000 0.982 122 D CA 1.470 55.357 54.000 -0.188 0.000 0.828 122 D CB -0.255 40.509 40.800 -0.061 0.000 0.967 122 D HN 0.406 nan 8.370 nan 0.000 0.464 123 A N 0.721 123.234 122.820 -0.512 0.000 1.902 123 A HA -0.128 4.192 4.320 0.000 0.000 0.217 123 A C 2.363 179.680 177.584 -0.444 0.000 1.181 123 A CA 0.850 52.433 52.037 -0.755 0.000 0.623 123 A CB -0.669 17.603 19.000 -1.213 0.000 0.818 123 A HN 0.181 nan 8.150 nan 0.000 0.443 124 I N -0.863 119.429 120.570 -0.463 0.000 2.252 124 I HA -0.226 3.944 4.170 0.000 0.000 0.245 124 I C 2.510 178.539 176.117 -0.147 0.000 1.102 124 I CA 1.705 62.771 61.300 -0.389 0.000 1.385 124 I CB -0.202 37.401 38.000 -0.663 0.000 1.064 124 I HN 0.515 nan 8.210 nan 0.000 0.414 125 E N 1.238 121.357 120.200 -0.135 0.000 2.110 125 E HA -0.210 4.140 4.350 0.000 0.000 0.193 125 E C 2.208 178.798 176.600 -0.015 0.000 0.988 125 E CA 1.188 57.556 56.400 -0.052 0.000 0.804 125 E CB -0.045 29.618 29.700 -0.061 0.000 0.745 125 E HN 0.442 nan 8.360 nan 0.000 0.458 126 L N -0.203 120.996 121.223 -0.040 0.000 2.156 126 L HA -0.006 4.334 4.340 0.000 0.000 0.208 126 L C 0.741 177.727 176.870 0.193 0.000 1.095 126 L CA 0.498 55.374 54.840 0.061 0.000 0.770 126 L CB 0.011 42.006 42.059 -0.106 0.000 0.914 126 L HN 0.121 nan 8.230 nan 0.000 0.439 127 N N -0.842 117.932 118.700 0.124 0.000 2.793 127 N HA 0.234 4.974 4.740 0.000 0.000 0.251 127 N C 0.138 175.731 175.510 0.138 0.000 1.308 127 N CA 0.171 53.321 53.050 0.167 0.000 0.781 127 N CB 1.256 39.863 38.487 0.201 0.000 1.439 127 N HN 0.005 nan 8.380 nan 0.000 0.562 128 A N 2.023 124.948 122.820 0.176 0.000 2.172 128 A HA 0.166 4.487 4.320 0.000 0.000 0.216 128 A C 1.697 179.545 177.584 0.440 0.000 1.154 128 A CA 1.443 53.673 52.037 0.322 0.000 0.701 128 A CB -0.223 18.940 19.000 0.271 0.000 0.789 128 A HN 0.650 nan 8.150 nan 0.000 0.465 129 A N -0.321 122.669 122.820 0.283 0.000 2.251 129 A HA 0.080 4.400 4.320 0.000 0.000 0.209 129 A C 1.014 178.773 177.584 0.293 0.000 1.187 129 A CA -0.070 52.136 52.037 0.280 0.000 0.823 129 A CB -0.383 18.744 19.000 0.211 0.000 0.846 129 A HN 0.405 nan 8.150 nan 0.000 0.486 130 N N 1.064 119.902 118.700 0.230 0.000 2.466 130 N HA 0.046 4.786 4.740 0.000 0.000 0.263 130 N C 0.770 176.375 175.510 0.158 0.000 1.178 130 N CA -0.169 52.919 53.050 0.064 0.000 0.983 130 N CB 0.023 38.493 38.487 -0.028 0.000 1.331 130 N HN 0.550 nan 8.380 nan 0.000 0.500 131 Y N 1.768 122.248 120.300 0.300 0.000 2.256 131 Y HA -0.113 4.437 4.550 0.000 0.000 0.288 131 Y C 1.859 177.968 175.900 0.347 0.000 1.155 131 Y CA 0.985 59.297 58.100 0.354 0.000 1.203 131 Y CB -0.966 37.618 38.460 0.206 0.000 0.980 131 Y HN 0.186 nan 8.280 nan 0.000 0.530 132 T N 0.568 114.977 114.554 -0.242 0.000 2.746 132 T HA -0.161 4.189 4.350 0.000 0.000 0.267 132 T C 2.028 176.885 174.700 0.262 0.000 1.039 132 T CA 1.800 63.941 62.100 0.068 0.000 1.142 132 T CB -0.661 68.180 68.868 -0.044 0.000 0.866 132 T HN 0.305 nan 8.240 nan 0.000 0.444 133 V N -0.319 119.593 119.914 -0.003 0.000 2.427 133 V HA -0.148 3.972 4.120 0.000 0.000 0.248 133 V C 2.052 178.135 176.094 -0.019 0.000 1.051 133 V CA 1.313 63.476 62.300 -0.228 0.000 1.048 133 V CB -0.701 30.661 31.823 -0.769 0.000 0.666 133 V HN 0.603 nan 8.190 nan 0.000 0.456 134 W N -0.645 120.715 121.300 0.100 0.000 2.363 134 W HA -0.157 4.503 4.660 0.000 0.000 0.296 134 W C 2.607 179.275 176.519 0.250 0.000 1.212 134 W CA 1.668 59.085 57.345 0.120 0.000 1.260 134 W CB -0.490 29.048 29.460 0.130 0.000 1.131 134 W HN 0.318 nan 8.180 nan 0.000 0.530 135 H N -0.977 118.378 119.070 0.475 0.000 2.321 135 H HA -0.224 4.332 4.556 0.000 0.000 0.300 135 H C 2.052 177.623 175.328 0.405 0.000 1.087 135 H CA 1.986 58.287 56.048 0.422 0.000 1.319 135 H CB -0.687 29.311 29.762 0.393 0.000 1.379 135 H HN 0.158 nan 8.280 nan 0.000 0.501 136 F N 1.957 122.098 119.950 0.318 0.000 2.171 136 F HA -0.099 4.428 4.527 0.000 0.000 0.300 136 F C 2.988 178.899 175.800 0.186 0.000 1.090 136 F CA 1.508 59.655 58.000 0.244 0.000 1.293 136 F CB -0.423 38.790 39.000 0.356 0.000 1.013 136 F HN 0.043 nan 8.300 nan 0.000 0.486 137 R N 0.191 120.806 120.500 0.191 0.000 2.081 137 R HA -0.141 4.199 4.340 0.000 0.000 0.235 137 R C 2.420 178.838 176.300 0.198 0.000 1.131 137 R CA 1.485 57.655 56.100 0.117 0.000 0.960 137 R CB -0.206 30.106 30.300 0.020 0.000 0.856 137 R HN 0.232 nan 8.270 nan 0.000 0.436 138 R N -0.278 120.377 120.500 0.259 0.000 2.115 138 R HA -0.057 4.283 4.340 0.000 0.000 0.230 138 R C 2.224 178.627 176.300 0.171 0.000 1.111 138 R CA 1.234 57.538 56.100 0.340 0.000 0.976 138 R CB -0.118 30.391 30.300 0.349 0.000 0.870 138 R HN 0.121 nan 8.270 nan 0.000 0.445 139 V N 1.533 121.423 119.914 -0.040 0.000 2.343 139 V HA -0.229 3.891 4.120 0.000 0.000 0.247 139 V C 2.267 178.256 176.094 -0.175 0.000 1.051 139 V CA 1.607 63.830 62.300 -0.128 0.000 1.036 139 V CB -0.357 31.354 31.823 -0.186 0.000 0.654 139 V HN 0.293 nan 8.190 nan 0.000 0.451 140 L N -0.949 120.126 121.223 -0.247 0.000 2.093 140 L HA -0.142 4.198 4.340 0.000 0.000 0.208 140 L C 2.395 179.150 176.870 -0.192 0.000 1.085 140 L CA 1.232 55.933 54.840 -0.231 0.000 0.755 140 L CB -0.493 41.472 42.059 -0.157 0.000 0.904 140 L HN 0.300 nan 8.230 nan 0.000 0.435 141 L N -0.652 120.539 121.223 -0.054 0.000 2.042 141 L HA -0.220 4.121 4.340 0.000 0.000 0.210 141 L C 2.964 179.744 176.870 -0.152 0.000 1.076 141 L CA 1.150 55.953 54.840 -0.062 0.000 0.749 141 L CB -0.456 41.755 42.059 0.254 0.000 0.893 141 L HN 0.280 nan 8.230 nan 0.000 0.432 142 R N -0.632 119.769 120.500 -0.165 0.000 2.055 142 R HA -0.000 4.340 4.340 0.000 0.000 0.226 142 R C 2.432 178.611 176.300 -0.200 0.000 1.135 142 R CA 1.246 57.192 56.100 -0.256 0.000 0.959 142 R CB -1.010 29.110 30.300 -0.300 0.000 0.854 142 R HN 0.236 nan 8.270 nan 0.000 0.431 143 S N 1.678 117.277 115.700 -0.169 0.000 2.359 143 S HA -0.044 4.426 4.470 0.000 0.000 0.224 143 S C 1.936 176.442 174.600 -0.156 0.000 1.035 143 S CA 1.070 59.184 58.200 -0.144 0.000 1.018 143 S CB -0.193 62.931 63.200 -0.127 0.000 0.876 143 S HN 0.217 nan 8.310 nan 0.000 0.448 144 L N 1.204 122.308 121.223 -0.199 0.000 2.599 144 L HA 0.120 4.460 4.340 0.000 0.000 0.230 144 L C 0.175 176.916 176.870 -0.214 0.000 1.141 144 L CA 0.114 54.823 54.840 -0.218 0.000 0.877 144 L CB -0.406 41.469 42.059 -0.307 0.000 1.009 144 L HN 0.221 nan 8.230 nan 0.000 0.447 145 Q N 0.655 120.334 119.800 -0.201 0.000 2.451 145 Q HA -0.161 4.179 4.340 0.000 0.000 0.305 145 Q C -0.339 175.551 176.000 -0.182 0.000 1.345 145 Q CA 0.855 56.553 55.803 -0.176 0.000 0.854 145 Q CB -1.154 27.501 28.738 -0.139 0.000 1.162 145 Q HN 0.368 nan 8.270 nan 0.000 0.440 146 K N 1.286 121.547 120.400 -0.231 0.000 2.295 146 K HA 0.102 4.422 4.320 0.000 0.000 0.270 146 K C 0.362 176.895 176.600 -0.112 0.000 1.011 146 K CA -0.340 55.804 56.287 -0.238 0.000 0.953 146 K CB 0.511 32.763 32.500 -0.414 0.000 0.956 146 K HN 0.149 nan 8.250 nan 0.000 0.477 147 D N 3.180 123.535 120.400 -0.075 0.000 2.382 147 D HA -0.042 4.598 4.640 0.000 0.000 0.259 147 D C 0.971 177.288 176.300 0.029 0.000 1.224 147 D CA 0.099 54.086 54.000 -0.020 0.000 0.894 147 D CB 0.621 41.413 40.800 -0.012 0.000 1.127 147 D HN 0.352 nan 8.370 nan 0.000 0.487 148 L N 3.059 124.313 121.223 0.052 0.000 2.201 148 L HA -0.155 4.185 4.340 0.000 0.000 0.212 148 L C 2.374 179.294 176.870 0.083 0.000 1.105 148 L CA 0.504 55.407 54.840 0.105 0.000 0.775 148 L CB -0.241 41.907 42.059 0.149 0.000 0.913 148 L HN 0.406 nan 8.230 nan 0.000 0.440 149 Q N 0.060 119.892 119.800 0.053 0.000 2.167 149 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 149 Q C 1.996 178.026 176.000 0.049 0.000 0.970 149 Q CA 1.246 57.071 55.803 0.037 0.000 0.855 149 Q CB -0.004 28.747 28.738 0.022 0.000 0.911 149 Q HN 0.546 nan 8.270 nan 0.000 0.438 150 E N 0.449 120.687 120.200 0.062 0.000 2.106 150 E HA -0.214 4.136 4.350 0.000 0.000 0.192 150 E C 1.653 178.335 176.600 0.138 0.000 0.984 150 E CA 1.046 57.495 56.400 0.082 0.000 0.806 150 E CB 0.198 29.941 29.700 0.071 0.000 0.750 150 E HN 0.155 nan 8.360 nan 0.000 0.458 151 E N -0.033 120.265 120.200 0.164 0.000 2.150 151 E HA -0.154 4.197 4.350 0.000 0.000 0.193 151 E C 1.885 178.615 176.600 0.216 0.000 0.985 151 E CA 1.032 57.589 56.400 0.261 0.000 0.814 151 E CB -0.016 29.856 29.700 0.285 0.000 0.752 151 E HN 0.210 nan 8.360 nan 0.000 0.466 152 M N 0.610 120.264 119.600 0.091 0.000 2.117 152 M HA -0.112 4.368 4.480 0.000 0.000 0.262 152 M C 1.612 177.885 176.300 -0.046 0.000 1.065 152 M CA 1.203 56.493 55.300 -0.017 0.000 1.114 152 M CB -1.073 31.499 32.600 -0.048 0.000 1.361 152 M HN 0.145 nan 8.290 nan 0.000 0.408 153 N N -0.156 118.554 118.700 0.016 0.000 2.104 153 N HA -0.206 4.534 4.740 0.000 0.000 0.190 153 N C 1.625 177.155 175.510 0.035 0.000 1.024 153 N CA 1.222 54.278 53.050 0.011 0.000 0.853 153 N CB -0.780 37.737 38.487 0.049 0.000 1.008 153 N HN 0.424 nan 8.380 nan 0.000 0.424 154 Y N 1.081 121.375 120.300 -0.011 0.000 2.145 154 Y HA -0.097 4.454 4.550 0.000 0.000 0.286 154 Y C 2.235 178.122 175.900 -0.021 0.000 1.145 154 Y CA 1.027 59.126 58.100 -0.001 0.000 1.148 154 Y CB -0.570 37.911 38.460 0.035 0.000 0.981 154 Y HN -0.048 nan 8.280 nan 0.000 0.507 155 I N 0.340 120.783 120.570 -0.212 0.000 2.394 155 I HA -0.245 3.925 4.170 0.000 0.000 0.251 155 I C 2.122 177.976 176.117 -0.438 0.000 1.136 155 I CA 1.212 62.300 61.300 -0.354 0.000 1.425 155 I CB -0.561 37.356 38.000 -0.139 0.000 1.079 155 I HN 0.352 nan 8.210 nan 0.000 0.425 156 I N 0.240 120.559 120.570 -0.417 0.000 2.163 156 I HA -0.324 3.846 4.170 0.000 0.000 0.243 156 I C 2.563 178.583 176.117 -0.161 0.000 1.085 156 I CA 1.464 62.488 61.300 -0.460 0.000 1.347 156 I CB -0.634 37.157 38.000 -0.348 0.000 1.044 156 I HN 0.261 nan 8.210 nan 0.000 0.408 157 A N 0.868 123.585 122.820 -0.172 0.000 1.898 157 A HA -0.139 4.181 4.320 0.000 0.000 0.216 157 A C 2.231 179.716 177.584 -0.165 0.000 1.181 157 A CA 1.237 53.204 52.037 -0.117 0.000 0.620 157 A CB -0.530 18.417 19.000 -0.089 0.000 0.819 157 A HN 0.296 nan 8.150 nan 0.000 0.442 158 I N 0.039 120.421 120.570 -0.312 0.000 2.226 158 I HA -0.208 3.962 4.170 0.000 0.000 0.245 158 I C 2.389 178.383 176.117 -0.205 0.000 1.100 158 I CA 1.240 62.374 61.300 -0.276 0.000 1.374 158 I CB -1.191 36.573 38.000 -0.392 0.000 1.057 158 I HN 0.297 nan 8.210 nan 0.000 0.413 159 I N 0.435 120.845 120.570 -0.265 0.000 2.252 159 I HA -0.234 3.936 4.170 0.000 0.000 0.245 159 I C 2.526 178.572 176.117 -0.118 0.000 1.102 159 I CA 0.988 62.110 61.300 -0.297 0.000 1.385 159 I CB -0.331 37.383 38.000 -0.477 0.000 1.064 159 I HN 0.188 nan 8.210 nan 0.000 0.414 160 E N 1.124 121.302 120.200 -0.035 0.000 2.097 160 E HA -0.276 4.074 4.350 0.000 0.000 0.196 160 E C 1.944 178.531 176.600 -0.022 0.000 1.000 160 E CA 1.956 58.349 56.400 -0.011 0.000 0.804 160 E CB -0.228 29.483 29.700 0.018 0.000 0.740 160 E HN 0.726 nan 8.360 nan 0.000 0.454 161 E N -0.038 120.141 120.200 -0.035 0.000 2.250 161 E HA -0.052 4.298 4.350 0.000 0.000 0.192 161 E C 0.593 177.188 176.600 -0.009 0.000 0.986 161 E CA 0.340 56.729 56.400 -0.019 0.000 0.849 161 E CB 0.077 29.765 29.700 -0.020 0.000 0.797 161 E HN 0.084 nan 8.360 nan 0.000 0.482 162 Q N 1.128 120.912 119.800 -0.026 0.000 3.075 162 Q HA 0.177 4.517 4.340 0.000 0.000 0.318 162 Q C -2.116 173.877 176.000 -0.013 0.000 0.907 162 Q CA -1.469 54.331 55.803 -0.005 0.000 0.882 162 Q CB 1.619 30.359 28.738 0.003 0.000 1.386 162 Q HN 0.195 nan 8.270 nan 0.000 0.408 163 P HA -0.106 nan 4.420 nan 0.000 0.233 163 P C 0.247 177.735 177.300 0.313 0.000 1.167 163 P CA 0.785 63.986 63.100 0.169 0.000 0.770 163 P CB 0.339 32.146 31.700 0.178 0.000 0.837 164 K N -0.180 120.319 120.400 0.165 0.000 2.437 164 K HA 0.115 4.435 4.320 0.000 0.000 0.205 164 K C 0.743 177.331 176.600 -0.020 0.000 1.026 164 K CA -0.298 56.087 56.287 0.163 0.000 1.153 164 K CB 0.073 32.661 32.500 0.146 0.000 0.863 164 K HN 0.067 nan 8.250 nan 0.000 0.502 165 N N 0.267 118.917 118.700 -0.082 0.000 2.456 165 N HA 0.048 4.788 4.740 0.000 0.000 0.288 165 N C 0.322 175.661 175.510 -0.284 0.000 1.059 165 N CA -0.065 52.923 53.050 -0.103 0.000 0.946 165 N CB 0.748 39.227 38.487 -0.014 0.000 1.150 165 N HN -0.033 nan 8.380 nan 0.000 0.479 166 Y N 2.091 122.270 120.300 -0.201 0.000 2.163 166 Y HA -0.147 4.403 4.550 0.000 0.000 0.288 166 Y C 2.177 178.008 175.900 -0.114 0.000 1.136 166 Y CA 1.314 59.323 58.100 -0.152 0.000 1.147 166 Y CB 0.129 38.591 38.460 0.004 0.000 0.987 166 Y HN 0.571 nan 8.280 nan 0.000 0.509 167 Q N -0.145 119.650 119.800 -0.009 0.000 2.135 167 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 167 Q C 2.509 178.108 176.000 -0.669 0.000 0.981 167 Q CA 2.045 57.649 55.803 -0.332 0.000 0.856 167 Q CB -0.966 27.457 28.738 -0.524 0.000 0.902 167 Q HN 0.559 nan 8.270 nan 0.000 0.425 168 V N -3.284 116.267 119.914 -0.605 0.000 2.427 168 V HA -0.181 3.939 4.120 0.000 0.000 0.248 168 V C 1.624 177.393 176.094 -0.542 0.000 1.051 168 V CA 1.505 63.381 62.300 -0.707 0.000 1.048 168 V CB -1.052 30.443 31.823 -0.547 0.000 0.666 168 V HN 0.353 nan 8.190 nan 0.000 0.456 169 W N 0.168 121.275 121.300 -0.322 0.000 2.418 169 W HA 0.024 4.684 4.660 0.000 0.000 0.292 169 W C 2.689 179.053 176.519 -0.257 0.000 1.213 169 W CA 1.400 58.571 57.345 -0.291 0.000 1.283 169 W CB -0.529 28.809 29.460 -0.204 0.000 1.119 169 W HN 0.417 nan 8.180 nan 0.000 0.542 170 H N -1.465 117.569 119.070 -0.059 0.000 2.389 170 H HA -0.205 4.351 4.556 0.000 0.000 0.299 170 H C 2.051 177.254 175.328 -0.208 0.000 1.081 170 H CA 2.396 58.372 56.048 -0.120 0.000 1.345 170 H CB -0.482 29.230 29.762 -0.084 0.000 1.393 170 H HN 0.164 nan 8.280 nan 0.000 0.520 171 H N 0.222 119.014 119.070 -0.463 0.000 2.353 171 H HA -0.054 4.502 4.556 0.000 0.000 0.300 171 H C 2.602 177.672 175.328 -0.430 0.000 1.090 171 H CA 1.962 57.717 56.048 -0.489 0.000 1.327 171 H CB -0.070 29.362 29.762 -0.550 0.000 1.383 171 H HN 0.252 nan 8.280 nan 0.000 0.508 172 R N 0.244 120.521 120.500 -0.372 0.000 2.096 172 R HA -0.130 4.210 4.340 0.000 0.000 0.235 172 R C 2.537 178.671 176.300 -0.276 0.000 1.127 172 R CA 1.426 57.312 56.100 -0.357 0.000 0.968 172 R CB -0.144 29.899 30.300 -0.429 0.000 0.861 172 R HN 0.286 nan 8.270 nan 0.000 0.440 173 R N 0.242 120.568 120.500 -0.290 0.000 2.073 173 R HA -0.105 4.235 4.340 0.000 0.000 0.234 173 R C 2.058 178.108 176.300 -0.417 0.000 1.134 173 R CA 1.716 57.626 56.100 -0.316 0.000 0.952 173 R CB -0.263 29.692 30.300 -0.574 0.000 0.850 173 R HN 0.149 nan 8.270 nan 0.000 0.433 174 V N 1.784 121.304 119.914 -0.656 0.000 2.332 174 V HA -0.276 3.844 4.120 0.000 0.000 0.248 174 V C 2.471 178.036 176.094 -0.881 0.000 1.055 174 V CA 1.729 63.522 62.300 -0.845 0.000 1.038 174 V CB -0.425 30.749 31.823 -1.082 0.000 0.651 174 V HN 0.335 nan 8.190 nan 0.000 0.450 175 L N -0.594 120.220 121.223 -0.683 0.000 2.017 175 L HA -0.163 4.178 4.340 0.000 0.000 0.208 175 L C 2.507 179.329 176.870 -0.079 0.000 1.073 175 L CA 1.282 55.903 54.840 -0.366 0.000 0.745 175 L CB -0.778 41.120 42.059 -0.269 0.000 0.894 175 L HN 0.195 nan 8.230 nan 0.000 0.432 176 V N -0.035 119.870 119.914 -0.015 0.000 2.332 176 V HA -0.293 3.827 4.120 0.000 0.000 0.248 176 V C 2.408 178.671 176.094 0.282 0.000 1.055 176 V CA 1.884 64.278 62.300 0.157 0.000 1.038 176 V CB -0.526 31.485 31.823 0.314 0.000 0.651 176 V HN 0.462 nan 8.190 nan 0.000 0.450 177 E N -1.037 119.324 120.200 0.268 0.000 2.051 177 E HA -0.242 4.108 4.350 0.000 0.000 0.192 177 E C 2.132 178.935 176.600 0.339 0.000 0.991 177 E CA 1.695 58.288 56.400 0.321 0.000 0.799 177 E CB -0.203 29.609 29.700 0.187 0.000 0.748 177 E HN 0.652 nan 8.360 nan 0.000 0.449 178 W N 0.734 122.088 121.300 0.091 0.000 2.355 178 W HA -0.095 4.565 4.660 0.000 0.000 0.309 178 W C 2.042 178.595 176.519 0.058 0.000 1.206 178 W CA 0.732 58.109 57.345 0.052 0.000 1.284 178 W CB -0.899 28.566 29.460 0.008 0.000 1.145 178 W HN 0.105 nan 8.180 nan 0.000 0.502 179 L N 0.066 121.470 121.223 0.301 0.000 2.395 179 L HA -0.033 4.307 4.340 0.000 0.000 0.218 179 L C 1.174 178.143 176.870 0.165 0.000 1.130 179 L CA 0.715 55.664 54.840 0.181 0.000 0.826 179 L CB -0.629 41.504 42.059 0.123 0.000 0.941 179 L HN -0.061 nan 8.230 nan 0.000 0.451 180 K N 0.552 121.091 120.400 0.232 0.000 3.035 180 K HA -0.232 4.088 4.320 0.000 0.000 0.262 180 K C -0.330 176.385 176.600 0.193 0.000 1.024 180 K CA 0.785 57.247 56.287 0.291 0.000 0.748 180 K CB -1.363 31.269 32.500 0.220 0.000 1.247 180 K HN 0.254 nan 8.250 nan 0.000 0.482 181 D N -0.136 120.293 120.400 0.049 0.000 2.473 181 D HA 0.195 4.835 4.640 0.000 0.000 0.253 181 D C -1.968 174.157 176.300 -0.291 0.000 1.233 181 D CA -2.060 51.877 54.000 -0.106 0.000 0.908 181 D CB 1.344 42.123 40.800 -0.036 0.000 1.170 181 D HN -0.110 nan 8.370 nan 0.000 0.558 182 P HA 0.056 nan 4.420 nan 0.000 0.268 182 P C 0.923 178.022 177.300 -0.335 0.000 1.329 182 P CA -0.004 62.706 63.100 -0.651 0.000 0.899 182 P CB 0.306 31.197 31.700 -1.348 0.000 1.378 183 S N 0.558 116.122 115.700 -0.227 0.000 2.420 183 S HA -0.231 4.239 4.470 0.000 0.000 0.237 183 S C 1.800 176.345 174.600 -0.092 0.000 1.023 183 S CA 1.201 59.321 58.200 -0.135 0.000 0.991 183 S CB -1.028 62.118 63.200 -0.089 0.000 0.792 183 S HN 0.289 nan 8.310 nan 0.000 0.488 184 Q N -0.176 119.578 119.800 -0.077 0.000 2.356 184 Q HA 0.155 4.495 4.340 0.000 0.000 0.205 184 Q C 1.688 177.705 176.000 0.029 0.000 0.901 184 Q CA 0.132 55.920 55.803 -0.025 0.000 0.938 184 Q CB 0.132 28.850 28.738 -0.032 0.000 1.081 184 Q HN 0.514 nan 8.270 nan 0.000 0.517 185 E N 1.421 121.621 120.200 0.001 0.000 2.017 185 E HA -0.156 4.194 4.350 0.000 0.000 0.193 185 E C 2.067 178.714 176.600 0.079 0.000 0.997 185 E CA 1.009 57.467 56.400 0.096 0.000 0.804 185 E CB -0.307 29.405 29.700 0.020 0.000 0.757 185 E HN 0.350 nan 8.360 nan 0.000 0.448 186 L N 0.820 122.010 121.223 -0.056 0.000 2.079 186 L HA -0.191 4.149 4.340 0.000 0.000 0.210 186 L C 2.654 179.437 176.870 -0.145 0.000 1.081 186 L CA 1.394 56.147 54.840 -0.144 0.000 0.752 186 L CB -0.428 41.515 42.059 -0.194 0.000 0.896 186 L HN 0.191 nan 8.230 nan 0.000 0.433 187 E N 0.023 120.186 120.200 -0.062 0.000 2.046 187 E HA -0.236 4.114 4.350 0.000 0.000 0.190 187 E C 2.146 178.750 176.600 0.007 0.000 0.982 187 E CA 1.027 57.404 56.400 -0.038 0.000 0.800 187 E CB -0.060 29.638 29.700 -0.002 0.000 0.756 187 E HN 0.352 nan 8.360 nan 0.000 0.449 188 F N 1.625 121.548 119.950 -0.045 0.000 2.075 188 F HA -0.187 4.340 4.527 0.000 0.000 0.297 188 F C 1.955 177.757 175.800 0.003 0.000 1.113 188 F CA 1.565 59.553 58.000 -0.020 0.000 1.218 188 F CB -0.365 38.630 39.000 -0.008 0.000 0.984 188 F HN -0.018 nan 8.300 nan 0.000 0.472 189 I N 0.592 121.088 120.570 -0.123 0.000 2.208 189 I HA -0.344 3.826 4.170 0.000 0.000 0.245 189 I C 2.726 178.660 176.117 -0.306 0.000 1.097 189 I CA 1.297 62.471 61.300 -0.210 0.000 1.363 189 I CB -1.114 36.852 38.000 -0.058 0.000 1.051 189 I HN 0.289 nan 8.210 nan 0.000 0.413 190 A N 0.478 123.143 122.820 -0.257 0.000 1.940 190 A HA -0.327 3.993 4.320 0.000 0.000 0.219 190 A C 1.997 179.507 177.584 -0.124 0.000 1.176 190 A CA 2.473 54.410 52.037 -0.168 0.000 0.631 190 A CB -0.771 18.138 19.000 -0.151 0.000 0.814 190 A HN 0.492 nan 8.150 nan 0.000 0.446 191 D N -0.574 119.714 120.400 -0.186 0.000 2.144 191 D HA -0.124 4.516 4.640 0.000 0.000 0.200 191 D C 1.719 177.896 176.300 -0.204 0.000 0.978 191 D CA 1.140 55.041 54.000 -0.165 0.000 0.833 191 D CB -0.086 40.617 40.800 -0.162 0.000 0.961 191 D HN 0.288 nan 8.370 nan 0.000 0.470 192 I N 0.538 120.905 120.570 -0.338 0.000 2.252 192 I HA -0.174 3.996 4.170 0.000 0.000 0.245 192 I C 2.305 178.334 176.117 -0.147 0.000 1.102 192 I CA 0.835 61.987 61.300 -0.246 0.000 1.385 192 I CB -1.004 36.849 38.000 -0.245 0.000 1.064 192 I HN 0.232 nan 8.210 nan 0.000 0.414 193 L N 0.396 121.506 121.223 -0.187 0.000 2.362 193 L HA -0.164 4.176 4.340 0.000 0.000 0.219 193 L C 2.212 179.053 176.870 -0.048 0.000 1.134 193 L CA 0.802 55.548 54.840 -0.157 0.000 0.807 193 L CB -0.626 41.276 42.059 -0.261 0.000 0.927 193 L HN 0.413 nan 8.230 nan 0.000 0.447 194 N N -0.065 118.609 118.700 -0.044 0.000 2.409 194 N HA -0.158 4.582 4.740 0.000 0.000 0.179 194 N C 1.640 177.145 175.510 -0.009 0.000 1.032 194 N CA 0.761 53.803 53.050 -0.013 0.000 0.898 194 N CB 0.288 38.767 38.487 -0.013 0.000 0.971 194 N HN 0.522 nan 8.380 nan 0.000 0.441 195 Q N -0.702 119.086 119.800 -0.019 0.000 2.297 195 Q HA 0.034 4.374 4.340 0.000 0.000 0.203 195 Q C -0.444 175.565 176.000 0.015 0.000 0.931 195 Q CA 0.559 56.360 55.803 -0.003 0.000 0.885 195 Q CB 0.589 29.320 28.738 -0.011 0.000 0.991 195 Q HN 0.110 nan 8.270 nan 0.000 0.498 196 D N -0.868 119.543 120.400 0.017 0.000 2.336 196 D HA 0.272 4.912 4.640 0.000 0.000 0.248 196 D C -0.424 175.912 176.300 0.060 0.000 1.326 196 D CA -0.293 53.734 54.000 0.046 0.000 0.973 196 D CB 1.245 42.080 40.800 0.057 0.000 1.255 196 D HN 0.067 nan 8.370 nan 0.000 0.558 197 A N 3.665 126.542 122.820 0.095 0.000 2.248 197 A HA -0.038 4.282 4.320 0.000 0.000 0.210 197 A C 1.313 179.110 177.584 0.354 0.000 1.174 197 A CA 0.818 52.958 52.037 0.171 0.000 0.750 197 A CB 0.018 19.106 19.000 0.146 0.000 0.780 197 A HN 0.474 nan 8.150 nan 0.000 0.478 198 K N -0.082 120.481 120.400 0.272 0.000 2.469 198 K HA 0.089 4.409 4.320 0.000 0.000 0.204 198 K C 0.020 176.801 176.600 0.301 0.000 1.047 198 K CA -0.415 56.068 56.287 0.328 0.000 1.072 198 K CB 0.257 32.867 32.500 0.183 0.000 0.863 198 K HN 0.290 nan 8.250 nan 0.000 0.530 199 N N 1.548 120.364 118.700 0.194 0.000 2.418 199 N HA -0.120 4.620 4.740 0.000 0.000 0.277 199 N C 0.560 176.135 175.510 0.108 0.000 1.317 199 N CA 0.465 53.580 53.050 0.108 0.000 0.922 199 N CB 0.239 38.739 38.487 0.021 0.000 1.194 199 N HN 0.191 nan 8.380 nan 0.000 0.485 200 Y N 4.851 125.123 120.300 -0.047 0.000 2.114 200 Y HA -0.279 4.271 4.550 0.000 0.000 0.282 200 Y C 2.137 177.841 175.900 -0.327 0.000 1.165 200 Y CA 1.845 59.853 58.100 -0.153 0.000 1.148 200 Y CB -0.029 38.247 38.460 -0.306 0.000 0.972 200 Y HN 0.707 nan 8.280 nan 0.000 0.504 201 H N -1.112 117.818 119.070 -0.233 0.000 2.387 201 H HA -0.124 4.432 4.556 0.000 0.000 0.299 201 H C 2.326 176.986 175.328 -1.113 0.000 1.090 201 H CA 1.193 56.828 56.048 -0.689 0.000 1.332 201 H CB -0.701 28.427 29.762 -1.057 0.000 1.386 201 H HN 0.500 nan 8.280 nan 0.000 0.516 202 A N 0.899 123.142 122.820 -0.962 0.000 1.877 202 A HA -0.179 4.141 4.320 0.000 0.000 0.216 202 A C 2.312 179.552 177.584 -0.573 0.000 1.186 202 A CA 1.367 52.821 52.037 -0.971 0.000 0.620 202 A CB -1.204 17.450 19.000 -0.577 0.000 0.822 202 A HN 0.442 nan 8.150 nan 0.000 0.443 203 W N -0.422 120.666 121.300 -0.354 0.000 2.363 203 W HA -0.141 4.519 4.660 0.000 0.000 0.296 203 W C 2.663 178.982 176.519 -0.334 0.000 1.212 203 W CA 1.387 58.549 57.345 -0.304 0.000 1.260 203 W CB -0.169 29.086 29.460 -0.342 0.000 1.131 203 W HN 0.481 nan 8.180 nan 0.000 0.530 204 Q N -0.510 119.185 119.800 -0.174 0.000 2.084 204 Q HA -0.289 4.051 4.340 0.000 0.000 0.202 204 Q C 2.102 178.105 176.000 0.005 0.000 0.978 204 Q CA 1.957 57.676 55.803 -0.141 0.000 0.844 204 Q CB -0.314 28.339 28.738 -0.141 0.000 0.898 204 Q HN 0.382 nan 8.270 nan 0.000 0.426 205 H N 0.067 119.054 119.070 -0.139 0.000 2.357 205 H HA -0.025 4.531 4.556 0.000 0.000 0.301 205 H C 2.044 177.467 175.328 0.160 0.000 1.082 205 H CA 1.870 57.958 56.048 0.067 0.000 1.342 205 H CB 0.110 29.893 29.762 0.036 0.000 1.389 205 H HN 0.092 nan 8.280 nan 0.000 0.511 206 R N 0.024 120.513 120.500 -0.019 0.000 2.081 206 R HA -0.143 4.198 4.340 0.000 0.000 0.235 206 R C 2.329 178.591 176.300 -0.063 0.000 1.131 206 R CA 1.884 57.939 56.100 -0.076 0.000 0.960 206 R CB 0.010 30.257 30.300 -0.088 0.000 0.856 206 R HN 0.534 nan 8.270 nan 0.000 0.436 207 Q N -1.103 118.647 119.800 -0.084 0.000 2.084 207 Q HA -0.231 4.110 4.340 0.000 0.000 0.202 207 Q C 1.748 177.760 176.000 0.019 0.000 0.978 207 Q CA 1.715 57.397 55.803 -0.201 0.000 0.844 207 Q CB -0.274 28.059 28.738 -0.675 0.000 0.898 207 Q HN 0.458 nan 8.270 nan 0.000 0.426 208 W N 0.970 122.217 121.300 -0.090 0.000 2.335 208 W HA -0.223 4.437 4.660 0.000 0.000 0.311 208 W C 1.882 178.387 176.519 -0.023 0.000 1.213 208 W CA 1.442 58.775 57.345 -0.020 0.000 1.274 208 W CB -0.454 29.004 29.460 -0.003 0.000 1.148 208 W HN -0.171 nan 8.180 nan 0.000 0.498 209 V N 1.414 121.181 119.914 -0.244 0.000 2.255 209 V HA -0.355 3.765 4.120 0.000 0.000 0.247 209 V C 2.329 178.231 176.094 -0.319 0.000 1.051 209 V CA 2.317 64.369 62.300 -0.413 0.000 1.018 209 V CB -1.043 30.608 31.823 -0.286 0.000 0.641 209 V HN 0.244 nan 8.190 nan 0.000 0.445 210 I N -0.493 119.882 120.570 -0.325 0.000 2.163 210 I HA -0.359 3.811 4.170 0.000 0.000 0.243 210 I C 2.675 178.344 176.117 -0.747 0.000 1.085 210 I CA 2.136 63.117 61.300 -0.531 0.000 1.347 210 I CB -0.335 37.342 38.000 -0.539 0.000 1.044 210 I HN 0.400 nan 8.210 nan 0.000 0.408 211 Q N 0.595 120.100 119.800 -0.493 0.000 2.020 211 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 211 Q C 2.177 178.040 176.000 -0.229 0.000 0.982 211 Q CA 1.509 57.177 55.803 -0.224 0.000 0.838 211 Q CB 0.097 28.914 28.738 0.133 0.000 0.899 211 Q HN 0.322 nan 8.270 nan 0.000 0.423 212 E N -0.329 119.602 120.200 -0.449 0.000 2.110 212 E HA -0.154 4.196 4.350 0.000 0.000 0.193 212 E C 1.186 177.356 176.600 -0.716 0.000 0.988 212 E CA 1.035 57.050 56.400 -0.643 0.000 0.804 212 E CB 0.016 29.037 29.700 -1.132 0.000 0.745 212 E HN 0.408 nan 8.360 nan 0.000 0.458 213 F N 0.002 119.730 119.950 -0.369 0.000 2.639 213 F HA 0.290 4.817 4.527 0.000 0.000 0.302 213 F C 0.140 175.820 175.800 -0.200 0.000 1.097 213 F CA -0.413 57.437 58.000 -0.250 0.000 1.294 213 F CB 0.164 39.007 39.000 -0.261 0.000 1.027 213 F HN -0.292 nan 8.300 nan 0.000 0.550 214 R N 1.276 121.711 120.500 -0.108 0.000 3.059 214 R HA -0.187 4.153 4.340 0.000 0.000 0.251 214 R C -0.734 175.493 176.300 -0.122 0.000 0.886 214 R CA 0.248 56.314 56.100 -0.057 0.000 0.634 214 R CB -2.183 28.207 30.300 0.151 0.000 1.282 214 R HN 0.375 nan 8.270 nan 0.000 0.487 215 L N -0.161 120.826 121.223 -0.394 0.000 3.030 215 L HA 0.194 4.534 4.340 0.000 0.000 0.252 215 L C 0.972 177.701 176.870 -0.236 0.000 1.316 215 L CA -0.418 54.285 54.840 -0.228 0.000 0.975 215 L CB -0.018 41.914 42.059 -0.212 0.000 1.357 215 L HN 0.379 nan 8.230 nan 0.000 0.534 216 W N -0.353 120.939 121.300 -0.013 0.000 2.518 216 W HA -0.050 4.610 4.660 0.000 0.000 0.273 216 W C 1.784 178.291 176.519 -0.019 0.000 1.247 216 W CA 0.074 57.406 57.345 -0.022 0.000 1.288 216 W CB -0.138 29.286 29.460 -0.059 0.000 1.107 216 W HN 0.313 nan 8.180 nan 0.000 0.586 217 D N 0.486 121.000 120.400 0.189 0.000 2.248 217 D HA -0.261 4.379 4.640 0.000 0.000 0.189 217 D C 1.445 177.790 176.300 0.074 0.000 1.011 217 D CA 1.751 55.812 54.000 0.102 0.000 0.868 217 D CB -0.553 40.284 40.800 0.061 0.000 0.931 217 D HN 0.200 nan 8.370 nan 0.000 0.449 218 N N -0.403 118.333 118.700 0.061 0.000 2.205 218 N HA -0.014 4.726 4.740 0.000 0.000 0.201 218 N C 1.101 176.668 175.510 0.096 0.000 1.128 218 N CA 0.028 53.113 53.050 0.058 0.000 0.867 218 N CB 0.805 39.311 38.487 0.033 0.000 0.996 218 N HN 0.117 nan 8.380 nan 0.000 0.503 219 E N 1.373 121.646 120.200 0.120 0.000 2.110 219 E HA -0.087 4.263 4.350 0.000 0.000 0.193 219 E C 1.755 178.471 176.600 0.195 0.000 0.988 219 E CA 0.663 57.174 56.400 0.185 0.000 0.804 219 E CB -0.115 29.715 29.700 0.216 0.000 0.745 219 E HN 0.132 nan 8.360 nan 0.000 0.458 220 L N 0.808 122.103 121.223 0.120 0.000 2.083 220 L HA -0.138 4.202 4.340 0.000 0.000 0.209 220 L C 2.348 179.226 176.870 0.013 0.000 1.083 220 L CA 1.950 56.816 54.840 0.043 0.000 0.752 220 L CB -0.618 41.434 42.059 -0.010 0.000 0.899 220 L HN 0.271 nan 8.230 nan 0.000 0.433 221 Q N -1.991 117.835 119.800 0.044 0.000 2.079 221 Q HA -0.287 4.053 4.340 0.000 0.000 0.200 221 Q C 2.259 178.297 176.000 0.064 0.000 0.974 221 Q CA 1.898 57.719 55.803 0.030 0.000 0.840 221 Q CB -0.398 28.367 28.738 0.044 0.000 0.898 221 Q HN 0.605 nan 8.270 nan 0.000 0.430 222 Y N 0.361 120.663 120.300 0.004 0.000 2.181 222 Y HA -0.214 4.336 4.550 0.000 0.000 0.288 222 Y C 1.986 177.901 175.900 0.025 0.000 1.146 222 Y CA 1.438 59.551 58.100 0.022 0.000 1.164 222 Y CB -0.329 38.160 38.460 0.047 0.000 0.982 222 Y HN -0.040 nan 8.280 nan 0.000 0.515 223 V N 0.473 120.396 119.914 0.016 0.000 2.295 223 V HA -0.314 3.806 4.120 0.000 0.000 0.246 223 V C 2.125 178.090 176.094 -0.215 0.000 1.049 223 V CA 2.267 64.499 62.300 -0.114 0.000 1.024 223 V CB -0.652 31.121 31.823 -0.084 0.000 0.648 223 V HN 0.386 nan 8.190 nan 0.000 0.447 224 D N -0.667 119.627 120.400 -0.177 0.000 2.123 224 D HA -0.217 4.423 4.640 0.000 0.000 0.196 224 D C 2.165 178.377 176.300 -0.147 0.000 0.992 224 D CA 1.498 55.390 54.000 -0.179 0.000 0.833 224 D CB -0.227 40.480 40.800 -0.155 0.000 0.954 224 D HN 0.534 nan 8.370 nan 0.000 0.455 225 Q N 0.320 120.030 119.800 -0.150 0.000 2.030 225 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 225 Q C 2.437 178.331 176.000 -0.178 0.000 0.986 225 Q CA 1.019 56.736 55.803 -0.144 0.000 0.843 225 Q CB -0.123 28.527 28.738 -0.147 0.000 0.904 225 Q HN 0.302 nan 8.270 nan 0.000 0.420 226 L N 0.380 121.438 121.223 -0.275 0.000 2.141 226 L HA -0.158 4.182 4.340 0.000 0.000 0.209 226 L C 2.460 179.239 176.870 -0.153 0.000 1.094 226 L CA 0.566 55.276 54.840 -0.217 0.000 0.763 226 L CB -0.347 41.566 42.059 -0.244 0.000 0.908 226 L HN 0.317 nan 8.230 nan 0.000 0.437 227 L N -0.065 121.039 121.223 -0.199 0.000 2.201 227 L HA -0.209 4.131 4.340 0.000 0.000 0.212 227 L C 2.632 179.452 176.870 -0.084 0.000 1.105 227 L CA 1.124 55.844 54.840 -0.201 0.000 0.775 227 L CB -0.348 41.515 42.059 -0.327 0.000 0.913 227 L HN 0.265 nan 8.230 nan 0.000 0.440 228 K N 0.374 120.732 120.400 -0.070 0.000 2.062 228 K HA -0.156 4.164 4.320 0.000 0.000 0.205 228 K C 1.902 178.491 176.600 -0.019 0.000 1.051 228 K CA 1.164 57.435 56.287 -0.027 0.000 0.941 228 K CB 0.147 32.630 32.500 -0.028 0.000 0.719 228 K HN 0.327 nan 8.250 nan 0.000 0.440 229 E N -0.137 120.043 120.200 -0.034 0.000 2.106 229 E HA -0.137 4.213 4.350 0.000 0.000 0.192 229 E C 0.037 176.640 176.600 0.004 0.000 0.984 229 E CA 0.802 57.193 56.400 -0.016 0.000 0.806 229 E CB 0.156 29.840 29.700 -0.026 0.000 0.750 229 E HN 0.153 nan 8.360 nan 0.000 0.458 230 D N -0.192 120.210 120.400 0.003 0.000 2.337 230 D HA 0.011 4.651 4.640 0.000 0.000 0.238 230 D C -0.091 176.242 176.300 0.055 0.000 1.331 230 D CA -0.215 53.806 54.000 0.035 0.000 0.967 230 D CB 1.426 42.252 40.800 0.044 0.000 1.382 230 D HN -0.124 nan 8.370 nan 0.000 0.549 231 V N 4.451 124.416 119.914 0.084 0.000 3.186 231 V HA -0.044 4.076 4.120 0.000 0.000 0.270 231 V C 1.611 177.907 176.094 0.338 0.000 1.149 231 V CA 1.475 63.877 62.300 0.171 0.000 1.160 231 V CB -0.365 31.553 31.823 0.159 0.000 0.758 231 V HN 0.401 nan 8.190 nan 0.000 0.516 232 R N 0.258 120.885 120.500 0.210 0.000 2.334 232 R HA 0.138 4.478 4.340 0.000 0.000 0.216 232 R C 0.709 177.123 176.300 0.189 0.000 0.905 232 R CA -0.174 56.039 56.100 0.188 0.000 1.064 232 R CB -0.147 30.221 30.300 0.113 0.000 1.046 232 R HN 0.346 nan 8.270 nan 0.000 0.508 233 N N 1.830 120.644 118.700 0.189 0.000 2.406 233 N HA -0.059 4.681 4.740 0.000 0.000 0.269 233 N C 0.412 176.030 175.510 0.180 0.000 1.210 233 N CA 0.221 53.347 53.050 0.126 0.000 0.966 233 N CB 0.539 39.059 38.487 0.056 0.000 1.293 233 N HN 0.035 nan 8.380 nan 0.000 0.491 234 N N 1.687 120.469 118.700 0.138 0.000 2.272 234 N HA -0.105 4.635 4.740 0.000 0.000 0.185 234 N C 1.114 176.609 175.510 -0.025 0.000 1.014 234 N CA 1.241 54.361 53.050 0.116 0.000 0.870 234 N CB 0.250 38.757 38.487 0.033 0.000 0.975 234 N HN 0.370 nan 8.380 nan 0.000 0.433 235 S N -1.046 114.547 115.700 -0.178 0.000 2.382 235 S HA -0.062 4.408 4.470 0.000 0.000 0.228 235 S C 1.930 176.056 174.600 -0.790 0.000 1.027 235 S CA 0.918 58.784 58.200 -0.558 0.000 0.991 235 S CB -0.158 62.591 63.200 -0.750 0.000 0.823 235 S HN 0.181 nan 8.310 nan 0.000 0.469 236 V N -0.287 119.311 119.914 -0.527 0.000 2.548 236 V HA -0.094 4.026 4.120 0.000 0.000 0.249 236 V C 1.780 177.628 176.094 -0.409 0.000 1.055 236 V CA 1.120 63.110 62.300 -0.516 0.000 1.065 236 V CB -0.746 30.872 31.823 -0.341 0.000 0.681 236 V HN 0.570 nan 8.190 nan 0.000 0.462 237 W N 0.580 121.718 121.300 -0.270 0.000 2.402 237 W HA -0.111 4.550 4.660 0.000 0.000 0.286 237 W C 2.470 178.872 176.519 -0.194 0.000 1.221 237 W CA 1.530 58.707 57.345 -0.280 0.000 1.257 237 W CB -0.446 28.871 29.460 -0.239 0.000 1.120 237 W HN 0.306 nan 8.180 nan 0.000 0.551 238 N N 0.169 118.874 118.700 0.008 0.000 2.216 238 N HA -0.226 4.514 4.740 0.000 0.000 0.183 238 N C 1.732 177.264 175.510 0.037 0.000 1.017 238 N CA 1.526 54.584 53.050 0.014 0.000 0.861 238 N CB -0.285 38.127 38.487 -0.125 0.000 0.986 238 N HN -0.013 nan 8.380 nan 0.000 0.428 239 Q N 0.676 120.382 119.800 -0.157 0.000 2.167 239 Q HA -0.012 4.328 4.340 0.000 0.000 0.202 239 Q C 2.044 178.149 176.000 0.175 0.000 0.970 239 Q CA 1.246 57.043 55.803 -0.010 0.000 0.855 239 Q CB -0.186 28.426 28.738 -0.210 0.000 0.911 239 Q HN 0.330 nan 8.270 nan 0.000 0.438 240 R N -1.096 119.429 120.500 0.041 0.000 2.066 240 R HA -0.179 4.161 4.340 0.000 0.000 0.232 240 R C 2.264 178.719 176.300 0.258 0.000 1.131 240 R CA 1.501 57.629 56.100 0.047 0.000 0.955 240 R CB -0.412 29.770 30.300 -0.197 0.000 0.851 240 R HN 0.473 nan 8.270 nan 0.000 0.432 241 H N -0.350 118.908 119.070 0.314 0.000 2.423 241 H HA -0.160 4.396 4.556 0.000 0.000 0.297 241 H C 1.703 177.273 175.328 0.404 0.000 1.075 241 H CA 1.627 57.976 56.048 0.502 0.000 1.342 241 H CB -0.124 29.920 29.762 0.470 0.000 1.395 241 H HN 0.218 nan 8.280 nan 0.000 0.530 242 F N 0.867 121.026 119.950 0.350 0.000 2.084 242 F HA -0.161 4.366 4.527 0.000 0.000 0.296 242 F C 2.413 178.371 175.800 0.262 0.000 1.111 242 F CA 1.350 59.533 58.000 0.306 0.000 1.224 242 F CB -0.800 38.355 39.000 0.259 0.000 0.991 242 F HN -0.065 nan 8.300 nan 0.000 0.471 243 V N 1.167 121.222 119.914 0.235 0.000 2.255 243 V HA -0.336 3.784 4.120 0.000 0.000 0.247 243 V C 2.503 178.496 176.094 -0.168 0.000 1.051 243 V CA 2.346 64.709 62.300 0.105 0.000 1.018 243 V CB -0.710 31.241 31.823 0.213 0.000 0.641 243 V HN 0.388 nan 8.190 nan 0.000 0.445 244 I N 1.034 121.520 120.570 -0.141 0.000 2.142 244 I HA -0.235 3.935 4.170 0.000 0.000 0.240 244 I C 2.675 178.526 176.117 -0.443 0.000 1.078 244 I CA 1.943 63.036 61.300 -0.344 0.000 1.343 244 I CB -0.589 37.126 38.000 -0.475 0.000 1.046 244 I HN 0.492 nan 8.210 nan 0.000 0.405 245 S N 0.413 115.937 115.700 -0.293 0.000 2.442 245 S HA -0.120 4.350 4.470 0.000 0.000 0.236 245 S C 1.569 176.000 174.600 -0.281 0.000 1.007 245 S CA 1.041 59.130 58.200 -0.186 0.000 0.965 245 S CB -0.448 62.766 63.200 0.022 0.000 0.773 245 S HN 0.454 nan 8.310 nan 0.000 0.504 246 N N 1.023 119.434 118.700 -0.483 0.000 2.299 246 N HA 0.075 4.815 4.740 0.000 0.000 0.187 246 N C 1.345 176.333 175.510 -0.870 0.000 1.099 246 N CA 1.237 53.849 53.050 -0.729 0.000 0.867 246 N CB 0.477 38.249 38.487 -1.192 0.000 0.974 246 N HN 0.806 nan 8.380 nan 0.000 0.477 247 T N -1.985 112.156 114.554 -0.688 0.000 3.587 247 T HA -0.008 4.342 4.350 0.000 0.000 0.221 247 T C 2.092 176.575 174.700 -0.363 0.000 0.921 247 T CA 1.086 62.850 62.100 -0.559 0.000 1.426 247 T CB -0.749 67.851 68.868 -0.447 0.000 1.340 247 T HN 0.057 nan 8.240 nan 0.000 0.423 248 T N -0.675 113.687 114.554 -0.320 0.000 2.894 248 T HA 0.474 4.824 4.350 0.000 0.000 0.258 248 T C 1.428 175.977 174.700 -0.252 0.000 1.043 248 T CA 0.740 62.687 62.100 -0.255 0.000 1.141 248 T CB -1.068 67.655 68.868 -0.241 0.000 0.873 248 T HN 1.538 nan 8.240 nan 0.000 0.449 249 G N 0.104 108.701 108.800 -0.338 0.000 2.603 249 G HA2 -0.075 3.885 3.960 0.000 0.000 0.686 249 G HA3 -0.075 3.885 3.960 0.000 0.000 0.686 249 G C -0.390 174.298 174.900 -0.354 0.000 1.286 249 G CA -0.302 44.639 45.100 -0.264 0.000 0.871 249 G HN 0.316 nan 8.290 nan 0.000 0.568 250 Y N 0.232 120.475 120.300 -0.095 0.000 2.507 250 Y HA 0.351 4.901 4.550 0.000 0.000 0.254 250 Y C 2.637 178.517 175.900 -0.033 0.000 1.171 250 Y CA 0.910 58.967 58.100 -0.072 0.000 1.238 250 Y CB 1.024 39.433 38.460 -0.085 0.000 1.148 250 Y HN 0.430 nan 8.280 nan 0.000 0.525 251 S N -0.705 115.036 115.700 0.069 0.000 2.425 251 S HA -0.120 4.350 4.470 0.000 0.000 0.225 251 S C 0.437 175.054 174.600 0.030 0.000 1.024 251 S CA 0.365 58.599 58.200 0.057 0.000 0.951 251 S CB -0.254 62.966 63.200 0.032 0.000 0.796 251 S HN 0.422 nan 8.310 nan 0.000 0.498 252 D N 1.562 121.955 120.400 -0.012 0.000 2.402 252 D HA 0.020 4.660 4.640 0.000 0.000 0.268 252 D C 1.094 177.394 176.300 0.000 0.000 1.294 252 D CA 0.155 54.142 54.000 -0.022 0.000 0.945 252 D CB 0.402 41.166 40.800 -0.061 0.000 1.112 252 D HN 0.100 nan 8.370 nan 0.000 0.517 253 R N 3.257 123.769 120.500 0.020 0.000 2.117 253 R HA -0.218 4.122 4.340 0.000 0.000 0.243 253 R C 2.044 178.359 176.300 0.025 0.000 1.143 253 R CA 1.464 57.588 56.100 0.040 0.000 0.968 253 R CB -0.280 30.046 30.300 0.044 0.000 0.863 253 R HN 0.550 nan 8.270 nan 0.000 0.444 254 A N 0.583 123.405 122.820 0.003 0.000 1.902 254 A HA -0.107 4.213 4.320 0.000 0.000 0.217 254 A C 2.359 179.935 177.584 -0.013 0.000 1.181 254 A CA 1.386 53.420 52.037 -0.005 0.000 0.623 254 A CB -0.394 18.595 19.000 -0.017 0.000 0.818 254 A HN 0.122 nan 8.150 nan 0.000 0.443 255 V N -0.393 119.501 119.914 -0.034 0.000 2.283 255 V HA -0.192 3.928 4.120 0.000 0.000 0.243 255 V C 2.461 178.549 176.094 -0.010 0.000 1.039 255 V CA 1.802 64.066 62.300 -0.060 0.000 1.016 255 V CB -0.789 30.948 31.823 -0.142 0.000 0.650 255 V HN 0.575 nan 8.190 nan 0.000 0.449 256 L N 0.781 122.021 121.223 0.028 0.000 2.042 256 L HA -0.197 4.143 4.340 0.000 0.000 0.210 256 L C 2.447 179.349 176.870 0.052 0.000 1.076 256 L CA 2.558 57.451 54.840 0.088 0.000 0.749 256 L CB -0.755 41.361 42.059 0.094 0.000 0.893 256 L HN 0.510 nan 8.230 nan 0.000 0.432 257 E N -0.043 120.180 120.200 0.038 0.000 2.038 257 E HA -0.294 4.057 4.350 0.000 0.000 0.195 257 E C 2.459 179.081 176.600 0.038 0.000 1.000 257 E CA 1.875 58.293 56.400 0.031 0.000 0.803 257 E CB -0.450 29.268 29.700 0.030 0.000 0.750 257 E HN 0.463 nan 8.360 nan 0.000 0.448 258 R N 0.025 120.547 120.500 0.037 0.000 2.083 258 R HA -0.186 4.154 4.340 0.000 0.000 0.237 258 R C 2.080 178.443 176.300 0.105 0.000 1.137 258 R CA 1.822 57.950 56.100 0.046 0.000 0.951 258 R CB -0.224 30.079 30.300 0.006 0.000 0.851 258 R HN 0.207 nan 8.270 nan 0.000 0.434 259 E N 0.129 120.407 120.200 0.130 0.000 2.051 259 E HA -0.140 4.210 4.350 0.000 0.000 0.192 259 E C 2.116 178.866 176.600 0.250 0.000 0.991 259 E CA 1.267 57.822 56.400 0.258 0.000 0.799 259 E CB -0.302 29.592 29.700 0.323 0.000 0.748 259 E HN 0.222 nan 8.360 nan 0.000 0.449 260 V N 1.922 121.897 119.914 0.103 0.000 2.343 260 V HA -0.240 3.880 4.120 0.000 0.000 0.247 260 V C 2.493 178.595 176.094 0.013 0.000 1.051 260 V CA 1.525 63.831 62.300 0.011 0.000 1.036 260 V CB -0.452 31.329 31.823 -0.069 0.000 0.654 260 V HN 0.217 nan 8.190 nan 0.000 0.451 261 Q N -0.940 118.887 119.800 0.046 0.000 2.084 261 Q HA -0.231 4.109 4.340 0.000 0.000 0.202 261 Q C 2.173 178.218 176.000 0.074 0.000 0.978 261 Q CA 2.080 57.904 55.803 0.034 0.000 0.844 261 Q CB -0.508 28.259 28.738 0.047 0.000 0.898 261 Q HN 0.776 nan 8.270 nan 0.000 0.426 262 Y N 1.882 122.197 120.300 0.025 0.000 2.128 262 Y HA -0.239 4.311 4.550 0.000 0.000 0.284 262 Y C 2.316 178.262 175.900 0.078 0.000 1.154 262 Y CA 2.057 60.188 58.100 0.051 0.000 1.149 262 Y CB -0.518 37.990 38.460 0.080 0.000 0.976 262 Y HN 0.060 nan 8.280 nan 0.000 0.505 263 T N 1.410 116.016 114.554 0.087 0.000 2.674 263 T HA -0.205 4.145 4.350 0.000 0.000 0.265 263 T C 2.098 176.640 174.700 -0.265 0.000 1.039 263 T CA 1.915 63.991 62.100 -0.040 0.000 1.150 263 T CB -0.701 68.208 68.868 0.069 0.000 0.864 263 T HN 0.322 nan 8.240 nan 0.000 0.427 264 L N 0.717 121.788 121.223 -0.253 0.000 2.079 264 L HA -0.124 4.216 4.340 0.000 0.000 0.210 264 L C 2.822 179.529 176.870 -0.270 0.000 1.081 264 L CA 1.219 55.862 54.840 -0.327 0.000 0.752 264 L CB -0.491 41.416 42.059 -0.253 0.000 0.896 264 L HN 0.214 nan 8.230 nan 0.000 0.433 265 E N 0.058 120.136 120.200 -0.204 0.000 2.106 265 E HA -0.199 4.151 4.350 0.000 0.000 0.192 265 E C 2.178 178.658 176.600 -0.199 0.000 0.984 265 E CA 1.330 57.628 56.400 -0.171 0.000 0.806 265 E CB 0.010 29.642 29.700 -0.114 0.000 0.750 265 E HN 0.217 nan 8.360 nan 0.000 0.458 266 M N -0.222 119.209 119.600 -0.281 0.000 2.254 266 M HA -0.001 4.479 4.480 0.000 0.000 0.265 266 M C 2.246 178.439 176.300 -0.177 0.000 1.066 266 M CA 0.960 56.129 55.300 -0.219 0.000 1.123 266 M CB -0.601 31.877 32.600 -0.203 0.000 1.388 266 M HN 0.190 nan 8.290 nan 0.000 0.425 267 I N -0.127 120.269 120.570 -0.291 0.000 2.394 267 I HA -0.291 3.879 4.170 0.000 0.000 0.251 267 I C 2.217 178.260 176.117 -0.123 0.000 1.136 267 I CA 1.116 62.221 61.300 -0.325 0.000 1.425 267 I CB -0.302 37.278 38.000 -0.702 0.000 1.079 267 I HN 0.321 nan 8.210 nan 0.000 0.425 268 K N 0.367 120.684 120.400 -0.139 0.000 2.057 268 K HA -0.126 4.194 4.320 0.000 0.000 0.206 268 K C 1.932 178.599 176.600 0.111 0.000 1.050 268 K CA 1.119 57.377 56.287 -0.048 0.000 0.935 268 K CB -0.053 32.360 32.500 -0.144 0.000 0.715 268 K HN 0.093 nan 8.250 nan 0.000 0.439 269 L N 0.016 121.259 121.223 0.033 0.000 2.156 269 L HA -0.070 4.270 4.340 0.000 0.000 0.208 269 L C 0.563 177.481 176.870 0.081 0.000 1.095 269 L CA 1.239 56.111 54.840 0.054 0.000 0.770 269 L CB 0.189 42.258 42.059 0.015 0.000 0.914 269 L HN -0.126 nan 8.230 nan 0.000 0.439 270 V N 0.357 120.321 119.914 0.083 0.000 2.666 270 V HA 0.194 4.314 4.120 0.000 0.000 0.261 270 V C -1.610 174.584 176.094 0.165 0.000 0.892 270 V CA -0.717 61.658 62.300 0.125 0.000 0.937 270 V CB 1.219 33.105 31.823 0.106 0.000 1.063 270 V HN 0.018 nan 8.190 nan 0.000 0.494 271 P HA -0.159 nan 4.420 nan 0.000 0.220 271 P C 0.727 178.153 177.300 0.210 0.000 1.144 271 P CA 1.478 64.712 63.100 0.223 0.000 0.800 271 P CB 0.275 32.058 31.700 0.139 0.000 0.772 272 H N -1.971 117.290 119.070 0.318 0.000 2.549 272 H HA 0.137 4.693 4.556 0.000 0.000 0.279 272 H C 0.670 176.215 175.328 0.362 0.000 1.018 272 H CA -0.308 55.966 56.048 0.376 0.000 1.175 272 H CB -0.503 29.390 29.762 0.218 0.000 1.485 272 H HN 0.048 nan 8.280 nan 0.000 0.543 273 N N 1.650 120.535 118.700 0.308 0.000 2.402 273 N HA -0.080 4.660 4.740 0.000 0.000 0.259 273 N C 1.099 176.611 175.510 0.003 0.000 1.167 273 N CA 0.161 53.291 53.050 0.132 0.000 0.949 273 N CB 0.548 39.080 38.487 0.075 0.000 1.212 273 N HN 0.389 nan 8.380 nan 0.000 0.493 274 E N 2.123 122.197 120.200 -0.210 0.000 2.209 274 E HA -0.175 4.175 4.350 0.000 0.000 0.196 274 E C 0.839 177.252 176.600 -0.312 0.000 0.993 274 E CA 0.892 56.977 56.400 -0.526 0.000 0.819 274 E CB 0.234 29.586 29.700 -0.580 0.000 0.745 274 E HN 0.639 nan 8.360 nan 0.000 0.477 275 S N 0.122 115.632 115.700 -0.317 0.000 2.356 275 S HA -0.150 4.320 4.470 0.000 0.000 0.223 275 S C 2.002 176.075 174.600 -0.878 0.000 1.032 275 S CA 0.966 58.853 58.200 -0.522 0.000 1.005 275 S CB -0.204 62.659 63.200 -0.561 0.000 0.867 275 S HN 0.499 nan 8.310 nan 0.000 0.449 276 A N 0.394 122.632 122.820 -0.970 0.000 1.933 276 A HA -0.129 4.191 4.320 0.000 0.000 0.218 276 A C 1.824 179.032 177.584 -0.627 0.000 1.175 276 A CA 1.348 52.733 52.037 -1.086 0.000 0.628 276 A CB -0.984 17.551 19.000 -0.775 0.000 0.814 276 A HN 0.676 nan 8.150 nan 0.000 0.444 277 W N 0.346 121.409 121.300 -0.394 0.000 2.381 277 W HA -0.094 4.566 4.660 0.000 0.000 0.301 277 W C 2.089 178.548 176.519 -0.100 0.000 1.205 277 W CA 1.082 58.289 57.345 -0.231 0.000 1.285 277 W CB -0.329 29.007 29.460 -0.207 0.000 1.133 277 W HN 0.309 nan 8.180 nan 0.000 0.521 278 N N -0.823 117.901 118.700 0.039 0.000 2.244 278 N HA -0.217 4.523 4.740 0.000 0.000 0.183 278 N C 1.373 176.909 175.510 0.043 0.000 1.016 278 N CA 1.336 54.407 53.050 0.034 0.000 0.866 278 N CB -1.052 37.409 38.487 -0.043 0.000 0.980 278 N HN 0.199 nan 8.380 nan 0.000 0.430 279 Y N 1.354 121.548 120.300 -0.176 0.000 2.153 279 Y HA -0.060 4.490 4.550 0.000 0.000 0.289 279 Y C 2.217 178.098 175.900 -0.031 0.000 1.127 279 Y CA 0.819 58.867 58.100 -0.086 0.000 1.131 279 Y CB -0.694 37.693 38.460 -0.122 0.000 0.995 279 Y HN -0.024 nan 8.280 nan 0.000 0.505 280 L N 1.243 122.400 121.223 -0.110 0.000 2.043 280 L HA -0.234 4.106 4.340 0.000 0.000 0.212 280 L C 2.423 179.315 176.870 0.036 0.000 1.075 280 L CA 2.489 57.240 54.840 -0.148 0.000 0.752 280 L CB -0.899 40.996 42.059 -0.273 0.000 0.891 280 L HN 0.299 nan 8.230 nan 0.000 0.432 281 K N -1.142 119.410 120.400 0.253 0.000 2.103 281 K HA -0.066 4.254 4.320 0.000 0.000 0.204 281 K C 1.982 178.574 176.600 -0.014 0.000 1.052 281 K CA 1.137 57.553 56.287 0.216 0.000 0.945 281 K CB -0.517 32.101 32.500 0.197 0.000 0.722 281 K HN 0.467 nan 8.250 nan 0.000 0.443 282 G N 1.816 110.576 108.800 -0.066 0.000 2.422 282 G HA2 -0.182 3.778 3.960 0.000 0.000 0.218 282 G HA3 -0.182 3.778 3.960 0.000 0.000 0.218 282 G C 1.443 176.223 174.900 -0.199 0.000 1.140 282 G CA 0.975 46.002 45.100 -0.121 0.000 0.775 282 G HN 0.527 nan 8.290 nan 0.000 0.545 283 I N -2.600 117.763 120.570 -0.345 0.000 3.578 283 I HA 0.358 4.528 4.170 0.000 0.000 0.295 283 I C 1.673 177.619 176.117 -0.285 0.000 1.280 283 I CA 0.463 61.482 61.300 -0.467 0.000 1.347 283 I CB 0.078 37.628 38.000 -0.750 0.000 1.051 283 I HN 0.059 nan 8.210 nan 0.000 0.460 284 L N 0.597 121.707 121.223 -0.188 0.000 2.717 284 L HA 0.136 4.476 4.340 0.000 0.000 0.239 284 L C 2.539 179.396 176.870 -0.022 0.000 1.086 284 L CA 0.222 54.975 54.840 -0.146 0.000 0.897 284 L CB -0.154 41.779 42.059 -0.211 0.000 1.214 284 L HN 0.242 nan 8.230 nan 0.000 0.508 285 Q N 0.098 119.872 119.800 -0.043 0.000 2.170 285 Q HA -0.204 4.136 4.340 0.000 0.000 0.203 285 Q C 0.926 176.931 176.000 0.009 0.000 0.976 285 Q CA 1.706 57.494 55.803 -0.025 0.000 0.858 285 Q CB -0.214 28.491 28.738 -0.055 0.000 0.907 285 Q HN 0.326 nan 8.270 nan 0.000 0.433 286 D N 0.692 121.098 120.400 0.009 0.000 2.149 286 D HA -0.070 4.570 4.640 0.000 0.000 0.201 286 D C 1.894 178.226 176.300 0.053 0.000 0.972 286 D CA 0.780 54.796 54.000 0.027 0.000 0.835 286 D CB 0.046 40.860 40.800 0.023 0.000 0.966 286 D HN 0.204 nan 8.370 nan 0.000 0.476 287 R N -0.006 120.550 120.500 0.092 0.000 2.240 287 R HA 0.229 4.569 4.340 0.000 0.000 0.203 287 R C 0.853 177.217 176.300 0.108 0.000 1.011 287 R CA 0.534 56.703 56.100 0.116 0.000 1.007 287 R CB -0.183 30.238 30.300 0.203 0.000 0.911 287 R HN 0.155 nan 8.270 nan 0.000 0.468 288 G N 0.574 109.450 108.800 0.127 0.000 3.367 288 G HA2 -0.142 3.818 3.960 0.000 0.000 0.686 288 G HA3 -0.142 3.818 3.960 0.000 0.000 0.686 288 G C 0.401 175.409 174.900 0.180 0.000 1.146 288 G CA -0.665 44.494 45.100 0.098 0.000 0.913 288 G HN 0.110 nan 8.290 nan 0.000 0.554 289 L N 1.693 122.993 121.223 0.128 0.000 2.131 289 L HA -0.118 4.222 4.340 0.000 0.000 0.210 289 L C 3.094 180.084 176.870 0.201 0.000 1.092 289 L CA 2.139 57.083 54.840 0.174 0.000 0.759 289 L CB -0.459 41.618 42.059 0.031 0.000 0.903 289 L HN 0.891 nan 8.230 nan 0.000 0.435 290 S N -0.345 115.416 115.700 0.101 0.000 2.507 290 S HA -0.209 4.261 4.470 0.000 0.000 0.235 290 S C 1.978 176.583 174.600 0.008 0.000 0.988 290 S CA 0.624 58.861 58.200 0.062 0.000 0.944 290 S CB -0.463 62.754 63.200 0.029 0.000 0.762 290 S HN 0.424 nan 8.310 nan 0.000 0.526 291 R N 0.252 120.721 120.500 -0.052 0.000 2.237 291 R HA -0.004 4.336 4.340 0.000 0.000 0.219 291 R C -0.545 175.424 176.300 -0.553 0.000 1.080 291 R CA 0.697 56.594 56.100 -0.339 0.000 0.995 291 R CB -0.029 29.968 30.300 -0.506 0.000 0.875 291 R HN 0.558 nan 8.270 nan 0.000 0.462 292 Y N 0.616 120.932 120.300 0.027 0.000 2.863 292 Y HA 0.328 4.878 4.550 0.000 0.000 0.348 292 Y C -1.634 174.287 175.900 0.034 0.000 1.028 292 Y CA -2.766 55.352 58.100 0.030 0.000 1.213 292 Y CB 1.463 39.945 38.460 0.036 0.000 1.120 292 Y HN 0.033 nan 8.280 nan 0.000 0.598 293 P HA -0.188 nan 4.420 nan 0.000 0.217 293 P C 0.590 177.942 177.300 0.087 0.000 1.148 293 P CA 1.486 64.634 63.100 0.079 0.000 0.828 293 P CB 0.607 32.332 31.700 0.041 0.000 0.783 294 N N -0.466 118.290 118.700 0.094 0.000 2.396 294 N HA -0.066 4.674 4.740 0.000 0.000 0.180 294 N C 1.748 177.298 175.510 0.067 0.000 1.028 294 N CA 0.319 53.411 53.050 0.071 0.000 0.893 294 N CB -0.991 37.533 38.487 0.063 0.000 0.967 294 N HN 0.105 nan 8.380 nan 0.000 0.440 295 L N 0.918 122.199 121.223 0.096 0.000 1.976 295 L HA -0.078 4.262 4.340 0.000 0.000 0.209 295 L C 2.055 178.967 176.870 0.070 0.000 1.071 295 L CA 1.244 56.129 54.840 0.075 0.000 0.746 295 L CB -1.110 41.024 42.059 0.124 0.000 0.890 295 L HN 0.098 nan 8.230 nan 0.000 0.432 296 L N 0.308 121.586 121.223 0.092 0.000 1.997 296 L HA -0.306 4.034 4.340 0.000 0.000 0.216 296 L C 2.310 179.212 176.870 0.053 0.000 1.074 296 L CA 2.138 57.019 54.840 0.068 0.000 0.763 296 L CB -1.287 40.817 42.059 0.075 0.000 0.890 296 L HN 0.464 nan 8.230 nan 0.000 0.434 297 N N -0.415 118.318 118.700 0.055 0.000 2.025 297 N HA -0.239 4.501 4.740 0.000 0.000 0.194 297 N C 1.785 177.311 175.510 0.026 0.000 1.044 297 N CA 1.950 55.026 53.050 0.044 0.000 0.851 297 N CB -0.432 38.078 38.487 0.040 0.000 1.036 297 N HN 0.595 nan 8.380 nan 0.000 0.422 298 Q N 0.566 120.373 119.800 0.013 0.000 2.248 298 Q HA -0.068 4.272 4.340 0.000 0.000 0.208 298 Q C 2.183 178.168 176.000 -0.024 0.000 0.984 298 Q CA 0.806 56.600 55.803 -0.014 0.000 0.875 298 Q CB -0.100 28.618 28.738 -0.032 0.000 0.910 298 Q HN 0.419 nan 8.270 nan 0.000 0.433 299 L N -0.190 121.031 121.223 -0.004 0.000 2.131 299 L HA -0.129 4.211 4.340 0.000 0.000 0.206 299 L C 2.087 178.980 176.870 0.037 0.000 1.087 299 L CA 0.628 55.478 54.840 0.017 0.000 0.767 299 L CB -0.240 41.850 42.059 0.051 0.000 0.917 299 L HN 0.265 nan 8.230 nan 0.000 0.441 300 L N -0.502 120.741 121.223 0.034 0.000 2.265 300 L HA -0.192 4.148 4.340 0.000 0.000 0.215 300 L C 1.758 178.649 176.870 0.036 0.000 1.117 300 L CA 0.766 55.630 54.840 0.039 0.000 0.782 300 L CB -0.518 41.570 42.059 0.047 0.000 0.914 300 L HN 0.277 nan 8.230 nan 0.000 0.441 301 D N 0.073 120.487 120.400 0.024 0.000 2.348 301 D HA -0.039 4.601 4.640 0.000 0.000 0.216 301 D C 2.019 178.339 176.300 0.032 0.000 0.970 301 D CA 0.947 54.959 54.000 0.020 0.000 0.889 301 D CB 0.346 41.146 40.800 -0.001 0.000 0.912 301 D HN 0.400 nan 8.370 nan 0.000 0.524 302 L N 0.146 121.392 121.223 0.039 0.000 2.590 302 L HA 0.053 4.393 4.340 0.000 0.000 0.227 302 L C 2.266 179.219 176.870 0.137 0.000 1.099 302 L CA -0.085 54.809 54.840 0.091 0.000 0.872 302 L CB 0.090 42.166 42.059 0.029 0.000 1.088 302 L HN -0.199 nan 8.230 nan 0.000 0.479 303 Q N 1.009 120.857 119.800 0.080 0.000 2.118 303 Q HA -0.205 4.135 4.340 0.000 0.000 0.211 303 Q C -0.347 175.685 176.000 0.053 0.000 0.998 303 Q CA 2.277 58.111 55.803 0.053 0.000 0.872 303 Q CB -1.100 27.660 28.738 0.036 0.000 0.925 303 Q HN 0.461 nan 8.270 nan 0.000 0.414 304 P HA -0.061 nan 4.420 nan 0.000 0.211 304 P C 1.215 178.539 177.300 0.039 0.000 1.191 304 P CA 1.832 64.960 63.100 0.046 0.000 0.909 304 P CB -0.258 31.470 31.700 0.046 0.000 0.770 305 S N -2.191 113.551 115.700 0.070 0.000 2.593 305 S HA 0.016 4.486 4.470 0.000 0.000 0.217 305 S C 0.550 174.967 174.600 -0.305 0.000 0.966 305 S CA 0.080 58.238 58.200 -0.070 0.000 0.914 305 S CB -0.944 62.210 63.200 -0.078 0.000 0.776 305 S HN 0.272 nan 8.310 nan 0.000 0.523 306 H N 0.360 119.445 119.070 0.024 0.000 2.904 306 H HA 0.481 5.037 4.556 0.000 0.000 0.242 306 H C 0.061 175.386 175.328 -0.006 0.000 1.193 306 H CA -0.500 55.563 56.048 0.026 0.000 0.946 306 H CB 0.119 29.907 29.762 0.044 0.000 2.135 306 H HN 0.247 nan 8.280 nan 0.000 0.652 307 S N 1.478 117.208 115.700 0.049 0.000 2.580 307 S HA 0.479 4.949 4.470 0.000 0.000 0.266 307 S C 0.389 174.897 174.600 -0.153 0.000 1.354 307 S CA 0.434 58.617 58.200 -0.029 0.000 1.008 307 S CB 0.334 63.520 63.200 -0.022 0.000 0.898 307 S HN 0.615 nan 8.310 nan 0.000 0.555 308 S N 1.930 117.493 115.700 -0.229 0.000 2.633 308 S HA 0.394 4.864 4.470 0.000 0.000 0.271 308 S C -2.959 171.397 174.600 -0.407 0.000 1.112 308 S CA -0.978 57.008 58.200 -0.357 0.000 0.828 308 S CB 0.864 63.709 63.200 -0.592 0.000 1.086 308 S HN 0.381 nan 8.310 nan 0.000 0.461 309 P HA 0.082 nan 4.420 nan 0.000 0.226 309 P C 0.701 177.740 177.300 -0.435 0.000 1.153 309 P CA 0.934 63.771 63.100 -0.437 0.000 0.777 309 P CB -0.238 31.208 31.700 -0.423 0.000 0.794 310 Y N -1.067 118.970 120.300 -0.438 0.000 2.220 310 Y HA -0.088 4.462 4.550 0.000 0.000 0.291 310 Y C 2.366 177.682 175.900 -0.973 0.000 1.129 310 Y CA 0.188 57.844 58.100 -0.739 0.000 1.161 310 Y CB -0.817 36.878 38.460 -1.276 0.000 0.997 310 Y HN -0.130 nan 8.280 nan 0.000 0.522 311 L N -0.022 120.619 121.223 -0.971 0.000 2.056 311 L HA -0.209 4.131 4.340 0.000 0.000 0.207 311 L C 2.021 178.754 176.870 -0.229 0.000 1.078 311 L CA 1.092 55.538 54.840 -0.656 0.000 0.749 311 L CB -0.294 41.587 42.059 -0.296 0.000 0.901 311 L HN 0.204 nan 8.230 nan 0.000 0.433 312 I N 0.558 120.987 120.570 -0.236 0.000 2.226 312 I HA -0.238 3.932 4.170 0.000 0.000 0.245 312 I C 2.869 178.887 176.117 -0.166 0.000 1.100 312 I CA 1.498 62.687 61.300 -0.185 0.000 1.374 312 I CB -1.942 35.915 38.000 -0.238 0.000 1.057 312 I HN 0.330 nan 8.210 nan 0.000 0.413 313 A N 0.436 123.182 122.820 -0.123 0.000 1.898 313 A HA -0.223 4.097 4.320 0.000 0.000 0.216 313 A C 2.314 179.977 177.584 0.132 0.000 1.181 313 A CA 1.186 53.253 52.037 0.050 0.000 0.620 313 A CB -1.027 18.157 19.000 0.306 0.000 0.819 313 A HN 0.321 nan 8.150 nan 0.000 0.442 314 F N 0.508 120.445 119.950 -0.022 0.000 2.102 314 F HA -0.155 4.372 4.527 0.000 0.000 0.298 314 F C 2.065 177.833 175.800 -0.054 0.000 1.105 314 F CA 1.739 59.763 58.000 0.039 0.000 1.239 314 F CB -0.228 38.860 39.000 0.148 0.000 0.991 314 F HN 0.127 nan 8.300 nan 0.000 0.474 315 L N -0.744 120.524 121.223 0.075 0.000 2.051 315 L HA -0.302 4.038 4.340 0.000 0.000 0.214 315 L C 2.268 178.881 176.870 -0.430 0.000 1.076 315 L CA 1.218 55.911 54.840 -0.246 0.000 0.758 315 L CB -1.045 40.861 42.059 -0.255 0.000 0.890 315 L HN 0.030 nan 8.230 nan 0.000 0.433 316 V N -0.560 119.261 119.914 -0.154 0.000 2.427 316 V HA -0.269 3.851 4.120 0.000 0.000 0.248 316 V C 2.118 178.218 176.094 0.011 0.000 1.051 316 V CA 1.799 64.098 62.300 -0.001 0.000 1.048 316 V CB -0.540 31.315 31.823 0.053 0.000 0.666 316 V HN 0.449 nan 8.190 nan 0.000 0.456 317 D N 0.106 120.475 120.400 -0.051 0.000 2.144 317 D HA -0.109 4.531 4.640 0.000 0.000 0.199 317 D C 2.127 178.359 176.300 -0.113 0.000 0.984 317 D CA 1.366 55.308 54.000 -0.096 0.000 0.834 317 D CB -0.021 40.618 40.800 -0.269 0.000 0.955 317 D HN 0.406 nan 8.370 nan 0.000 0.465 318 I N 0.195 120.665 120.570 -0.165 0.000 2.142 318 I HA -0.290 3.880 4.170 0.000 0.000 0.240 318 I C 2.383 178.504 176.117 0.007 0.000 1.078 318 I CA 1.081 62.324 61.300 -0.096 0.000 1.343 318 I CB -0.494 37.437 38.000 -0.115 0.000 1.046 318 I HN 0.048 nan 8.210 nan 0.000 0.405 319 Y N 0.841 121.142 120.300 0.001 0.000 2.165 319 Y HA -0.330 4.220 4.550 0.000 0.000 0.286 319 Y C 2.775 178.643 175.900 -0.053 0.000 1.155 319 Y CA 1.268 59.354 58.100 -0.024 0.000 1.164 319 Y CB -0.282 38.166 38.460 -0.020 0.000 0.978 319 Y HN 0.258 nan 8.280 nan 0.000 0.513 320 E N 0.697 120.977 120.200 0.132 0.000 2.038 320 E HA -0.303 4.047 4.350 0.000 0.000 0.195 320 E C 1.681 178.294 176.600 0.021 0.000 1.000 320 E CA 1.811 58.251 56.400 0.068 0.000 0.803 320 E CB -0.175 29.571 29.700 0.077 0.000 0.750 320 E HN 0.375 nan 8.360 nan 0.000 0.448 321 D N -0.620 119.792 120.400 0.021 0.000 2.178 321 D HA -0.121 4.519 4.640 0.000 0.000 0.202 321 D C 2.048 178.347 176.300 -0.002 0.000 0.974 321 D CA 1.056 55.064 54.000 0.014 0.000 0.841 321 D CB 0.033 40.841 40.800 0.014 0.000 0.953 321 D HN 0.230 nan 8.370 nan 0.000 0.478 322 M N -0.454 119.151 119.600 0.008 0.000 2.086 322 M HA -0.104 4.376 4.480 0.000 0.000 0.261 322 M C 2.093 178.345 176.300 -0.080 0.000 1.067 322 M CA 1.094 56.392 55.300 -0.002 0.000 1.116 322 M CB -0.208 32.426 32.600 0.057 0.000 1.348 322 M HN 0.096 nan 8.290 nan 0.000 0.407 323 L N -0.656 120.459 121.223 -0.180 0.000 2.362 323 L HA -0.164 4.176 4.340 0.000 0.000 0.219 323 L C 2.137 178.764 176.870 -0.405 0.000 1.134 323 L CA 0.663 55.236 54.840 -0.444 0.000 0.807 323 L CB -0.572 40.965 42.059 -0.870 0.000 0.927 323 L HN 0.274 nan 8.230 nan 0.000 0.447 324 E N 0.538 120.645 120.200 -0.154 0.000 2.076 324 E HA -0.054 4.296 4.350 0.000 0.000 0.190 324 E C 1.028 177.636 176.600 0.015 0.000 0.979 324 E CA 0.688 57.099 56.400 0.018 0.000 0.807 324 E CB 0.234 29.961 29.700 0.046 0.000 0.761 324 E HN 0.298 nan 8.360 nan 0.000 0.454 325 N N 1.858 120.551 118.700 -0.011 0.000 2.575 325 N HA 0.029 4.769 4.740 0.000 0.000 0.275 325 N C -0.900 174.600 175.510 -0.016 0.000 1.202 325 N CA 0.023 53.069 53.050 -0.006 0.000 0.945 325 N CB 0.456 38.939 38.487 -0.006 0.000 1.247 325 N HN 0.197 nan 8.380 nan 0.000 0.510 326 Q N 0.351 120.138 119.800 -0.022 0.000 2.500 326 Q HA -0.213 4.127 4.340 0.000 0.000 0.205 326 Q C 0.519 176.503 176.000 -0.026 0.000 1.300 326 Q CA 0.305 56.093 55.803 -0.025 0.000 0.759 326 Q CB -0.937 27.800 28.738 -0.002 0.000 0.868 326 Q HN 0.622 nan 8.270 nan 0.000 0.309 327 C N -0.070 119.208 119.300 -0.038 0.000 2.478 327 C HA 0.520 4.980 4.460 0.000 0.000 0.379 327 C C 0.530 175.505 174.990 -0.025 0.000 1.470 327 C CA -1.139 57.864 59.018 -0.025 0.000 2.066 327 C CB 0.921 28.650 27.740 -0.019 0.000 2.001 327 C HN 0.609 nan 8.230 nan 0.000 0.550 328 D N 1.449 121.838 120.400 -0.018 0.000 2.341 328 D HA 0.161 4.801 4.640 0.000 0.000 0.245 328 D C -0.140 176.143 176.300 -0.028 0.000 1.106 328 D CA 0.664 54.654 54.000 -0.018 0.000 0.905 328 D CB 0.193 40.986 40.800 -0.011 0.000 1.202 328 D HN 0.672 nan 8.370 nan 0.000 0.426 329 N N 1.517 120.200 118.700 -0.029 0.000 2.708 329 N HA -0.217 4.523 4.740 0.000 0.000 0.255 329 N C 0.469 175.947 175.510 -0.054 0.000 1.046 329 N CA 0.348 53.374 53.050 -0.039 0.000 0.715 329 N CB -0.851 37.611 38.487 -0.042 0.000 0.895 329 N HN 0.566 nan 8.380 nan 0.000 0.545 330 K N 0.429 120.801 120.400 -0.047 0.000 2.664 330 K HA -0.082 4.238 4.320 0.000 0.000 0.193 330 K C 1.391 177.957 176.600 -0.058 0.000 1.028 330 K CA 1.075 57.327 56.287 -0.058 0.000 1.005 330 K CB 0.185 32.663 32.500 -0.037 0.000 0.815 330 K HN 0.524 nan 8.250 nan 0.000 0.496 331 E N -0.747 119.418 120.200 -0.059 0.000 2.414 331 E HA -0.082 4.268 4.350 0.000 0.000 0.208 331 E C 1.060 177.609 176.600 -0.085 0.000 0.820 331 E CA 0.214 56.579 56.400 -0.058 0.000 1.143 331 E CB 0.192 29.869 29.700 -0.039 0.000 1.150 331 E HN 0.277 nan 8.360 nan 0.000 0.540 332 D N 0.476 120.821 120.400 -0.092 0.000 2.178 332 D HA -0.130 4.510 4.640 0.000 0.000 0.202 332 D C 1.721 177.904 176.300 -0.195 0.000 0.974 332 D CA 0.971 54.903 54.000 -0.113 0.000 0.841 332 D CB 0.132 40.879 40.800 -0.088 0.000 0.953 332 D HN 0.172 nan 8.370 nan 0.000 0.478 333 I N 0.296 120.733 120.570 -0.221 0.000 2.333 333 I HA -0.100 4.070 4.170 0.000 0.000 0.246 333 I C 2.276 178.168 176.117 -0.375 0.000 1.106 333 I CA 0.433 61.502 61.300 -0.386 0.000 1.411 333 I CB -1.122 36.726 38.000 -0.254 0.000 1.082 333 I HN 0.199 nan 8.210 nan 0.000 0.420 334 L N 1.861 122.964 121.223 -0.200 0.000 1.989 334 L HA -0.207 4.133 4.340 0.000 0.000 0.211 334 L C 2.157 178.953 176.870 -0.123 0.000 1.071 334 L CA 1.967 56.734 54.840 -0.122 0.000 0.749 334 L CB -1.077 40.953 42.059 -0.049 0.000 0.890 334 L HN 0.228 nan 8.230 nan 0.000 0.431 335 N N -0.129 118.497 118.700 -0.123 0.000 2.166 335 N HA -0.189 4.551 4.740 0.000 0.000 0.186 335 N C 1.815 177.249 175.510 -0.127 0.000 1.019 335 N CA 1.248 54.238 53.050 -0.100 0.000 0.856 335 N CB -0.223 38.215 38.487 -0.083 0.000 0.993 335 N HN 0.454 nan 8.380 nan 0.000 0.426 336 K N 0.677 120.943 120.400 -0.223 0.000 2.147 336 K HA -0.009 4.311 4.320 0.000 0.000 0.205 336 K C 1.960 178.470 176.600 -0.150 0.000 1.049 336 K CA 1.136 57.269 56.287 -0.256 0.000 0.936 336 K CB -0.004 32.157 32.500 -0.565 0.000 0.722 336 K HN 0.138 nan 8.250 nan 0.000 0.446 337 A N 0.937 123.659 122.820 -0.163 0.000 1.874 337 A HA -0.049 4.271 4.320 0.000 0.000 0.214 337 A C 2.006 179.597 177.584 0.012 0.000 1.189 337 A CA 0.871 52.940 52.037 0.053 0.000 0.615 337 A CB -0.427 18.617 19.000 0.073 0.000 0.830 337 A HN 0.140 nan 8.150 nan 0.000 0.443 338 L N -0.363 120.845 121.223 -0.024 0.000 2.141 338 L HA -0.166 4.174 4.340 0.000 0.000 0.209 338 L C 2.564 179.412 176.870 -0.037 0.000 1.094 338 L CA 1.616 56.441 54.840 -0.025 0.000 0.763 338 L CB -0.510 41.533 42.059 -0.027 0.000 0.908 338 L HN 0.642 nan 8.230 nan 0.000 0.437 339 E N 1.097 121.271 120.200 -0.042 0.000 2.051 339 E HA -0.214 4.136 4.350 0.000 0.000 0.192 339 E C 2.311 178.874 176.600 -0.062 0.000 0.991 339 E CA 1.151 57.524 56.400 -0.045 0.000 0.799 339 E CB -0.025 29.651 29.700 -0.040 0.000 0.748 339 E HN 0.493 nan 8.360 nan 0.000 0.449 340 L N 0.389 121.577 121.223 -0.059 0.000 2.056 340 L HA -0.176 4.164 4.340 0.000 0.000 0.207 340 L C 2.854 179.582 176.870 -0.237 0.000 1.078 340 L CA 0.884 55.651 54.840 -0.122 0.000 0.749 340 L CB -0.483 41.531 42.059 -0.075 0.000 0.901 340 L HN 0.375 nan 8.230 nan 0.000 0.433 341 C N -0.143 119.043 119.300 -0.191 0.000 2.411 341 C HA -0.162 4.298 4.460 0.000 0.000 0.279 341 C C 2.777 177.678 174.990 -0.147 0.000 1.288 341 C CA 0.912 59.804 59.018 -0.210 0.000 1.764 341 C CB -0.590 27.137 27.740 -0.021 0.000 1.974 341 C HN 0.498 nan 8.230 nan 0.000 0.498 342 E N 0.939 121.083 120.200 -0.094 0.000 2.076 342 E HA -0.017 4.333 4.350 0.000 0.000 0.190 342 E C 1.919 178.469 176.600 -0.083 0.000 0.979 342 E CA 0.955 57.322 56.400 -0.055 0.000 0.807 342 E CB -0.394 29.285 29.700 -0.036 0.000 0.761 342 E HN 0.568 nan 8.360 nan 0.000 0.454 343 I N 0.266 120.766 120.570 -0.116 0.000 2.264 343 I HA -0.302 3.868 4.170 0.000 0.000 0.248 343 I C 2.078 178.101 176.117 -0.157 0.000 1.111 343 I CA 0.936 62.165 61.300 -0.119 0.000 1.382 343 I CB -0.192 37.734 38.000 -0.123 0.000 1.060 343 I HN 0.161 nan 8.210 nan 0.000 0.418 344 L N 0.194 121.250 121.223 -0.279 0.000 2.044 344 L HA -0.100 4.240 4.340 0.000 0.000 0.205 344 L C 2.730 179.524 176.870 -0.126 0.000 1.075 344 L CA 1.214 55.835 54.840 -0.366 0.000 0.747 344 L CB -0.658 40.798 42.059 -1.006 0.000 0.903 344 L HN 0.162 nan 8.230 nan 0.000 0.435 345 A N -1.017 121.778 122.820 -0.041 0.000 2.121 345 A HA -0.114 4.206 4.320 0.000 0.000 0.218 345 A C 2.173 179.803 177.584 0.077 0.000 1.154 345 A CA 1.375 53.499 52.037 0.145 0.000 0.679 345 A CB -0.093 19.015 19.000 0.179 0.000 0.795 345 A HN 0.170 nan 8.150 nan 0.000 0.458 346 K N -1.720 118.691 120.400 0.018 0.000 2.425 346 K HA 0.182 4.502 4.320 0.000 0.000 0.201 346 K C 1.283 177.881 176.600 -0.003 0.000 1.128 346 K CA 0.901 57.195 56.287 0.011 0.000 1.000 346 K CB 0.776 33.276 32.500 0.001 0.000 0.961 346 K HN 0.722 nan 8.250 nan 0.000 0.555 347 E N -0.105 120.081 120.200 -0.023 0.000 3.596 347 E HA 0.051 4.401 4.350 0.000 0.000 0.188 347 E C 0.834 177.411 176.600 -0.038 0.000 1.232 347 E CA -0.129 56.254 56.400 -0.029 0.000 1.460 347 E CB 0.578 30.254 29.700 -0.040 0.000 1.513 347 E HN -0.211 nan 8.360 nan 0.000 0.530 348 K N 0.677 121.036 120.400 -0.069 0.000 2.365 348 K HA -0.018 4.302 4.320 0.000 0.000 0.199 348 K C -0.108 176.453 176.600 -0.065 0.000 1.045 348 K CA 0.954 57.189 56.287 -0.086 0.000 0.962 348 K CB 0.111 32.530 32.500 -0.135 0.000 0.759 348 K HN 0.117 nan 8.250 nan 0.000 0.469 349 D N -0.358 120.036 120.400 -0.011 0.000 3.602 349 D HA -0.011 4.629 4.640 0.000 0.000 0.275 349 D C 0.647 177.055 176.300 0.181 0.000 1.348 349 D CA 0.079 54.135 54.000 0.093 0.000 0.768 349 D CB 0.173 41.087 40.800 0.191 0.000 1.373 349 D HN 0.024 nan 8.370 nan 0.000 0.683 350 T N -1.686 112.932 114.554 0.107 0.000 2.962 350 T HA -0.153 4.197 4.350 0.000 0.000 0.270 350 T C 1.955 176.724 174.700 0.115 0.000 1.088 350 T CA 0.447 62.616 62.100 0.114 0.000 1.127 350 T CB -0.148 68.757 68.868 0.062 0.000 0.883 350 T HN 0.261 nan 8.240 nan 0.000 0.493 351 I N 1.278 121.906 120.570 0.097 0.000 2.423 351 I HA 0.029 4.199 4.170 0.000 0.000 0.254 351 I C 1.987 178.150 176.117 0.075 0.000 1.151 351 I CA 1.062 62.403 61.300 0.069 0.000 1.421 351 I CB -0.242 37.788 38.000 0.050 0.000 1.079 351 I HN 0.127 nan 8.210 nan 0.000 0.431 352 R N 0.056 120.635 120.500 0.132 0.000 2.609 352 R HA 0.096 4.436 4.340 0.000 0.000 0.326 352 R C 1.774 178.187 176.300 0.188 0.000 1.090 352 R CA -0.042 56.112 56.100 0.090 0.000 1.072 352 R CB 0.064 30.358 30.300 -0.010 0.000 1.330 352 R HN 0.410 nan 8.270 nan 0.000 0.572 353 K N 0.291 120.815 120.400 0.207 0.000 2.063 353 K HA -0.153 4.168 4.320 0.000 0.000 0.208 353 K C 0.961 177.665 176.600 0.173 0.000 1.048 353 K CA 1.176 57.596 56.287 0.222 0.000 0.928 353 K CB 0.102 32.687 32.500 0.141 0.000 0.713 353 K HN 0.009 nan 8.250 nan 0.000 0.442 354 E N 0.219 120.487 120.200 0.113 0.000 2.268 354 E HA -0.164 4.186 4.350 0.000 0.000 0.195 354 E C 1.746 178.410 176.600 0.106 0.000 0.995 354 E CA 0.924 57.377 56.400 0.089 0.000 0.836 354 E CB -0.203 29.526 29.700 0.048 0.000 0.763 354 E HN 0.531 nan 8.360 nan 0.000 0.491 355 Y N -0.873 119.383 120.300 -0.072 0.000 2.231 355 Y HA -0.092 4.458 4.550 0.000 0.000 0.294 355 Y C 1.950 177.818 175.900 -0.054 0.000 1.120 355 Y CA 1.101 59.104 58.100 -0.162 0.000 1.141 355 Y CB -0.604 37.595 38.460 -0.435 0.000 1.022 355 Y HN -0.040 nan 8.280 nan 0.000 0.523 356 W N 0.871 122.186 121.300 0.025 0.000 2.374 356 W HA -0.117 4.543 4.660 0.000 0.000 0.288 356 W C 2.433 178.903 176.519 -0.082 0.000 1.218 356 W CA 0.923 58.218 57.345 -0.083 0.000 1.245 356 W CB -0.109 29.371 29.460 0.032 0.000 1.126 356 W HN -0.101 nan 8.180 nan 0.000 0.545 357 R N -0.809 119.812 120.500 0.202 0.000 2.092 357 R HA -0.181 4.159 4.340 0.000 0.000 0.231 357 R C 2.059 178.402 176.300 0.072 0.000 1.119 357 R CA 1.578 57.749 56.100 0.119 0.000 0.970 357 R CB -0.886 29.478 30.300 0.107 0.000 0.864 357 R HN 0.306 nan 8.270 nan 0.000 0.440 358 Y N 1.460 121.720 120.300 -0.066 0.000 2.200 358 Y HA -0.176 4.374 4.550 0.000 0.000 0.290 358 Y C 1.973 177.795 175.900 -0.130 0.000 1.137 358 Y CA 1.236 59.276 58.100 -0.100 0.000 1.163 358 Y CB -0.078 38.307 38.460 -0.126 0.000 0.988 358 Y HN -0.130 nan 8.280 nan 0.000 0.518 359 I N 0.565 120.943 120.570 -0.321 0.000 2.142 359 I HA -0.215 3.955 4.170 0.000 0.000 0.240 359 I C 2.697 178.706 176.117 -0.180 0.000 1.078 359 I CA 1.667 62.764 61.300 -0.339 0.000 1.343 359 I CB -1.945 35.951 38.000 -0.173 0.000 1.046 359 I HN 0.436 nan 8.210 nan 0.000 0.405 360 G N 0.330 109.097 108.800 -0.054 0.000 2.442 360 G HA2 -0.286 3.674 3.960 0.000 0.000 0.219 360 G HA3 -0.286 3.674 3.960 0.000 0.000 0.219 360 G C 1.976 176.831 174.900 -0.075 0.000 1.141 360 G CA 0.709 45.791 45.100 -0.029 0.000 0.763 360 G HN 0.283 nan 8.290 nan 0.000 0.554 361 R N 0.061 120.490 120.500 -0.119 0.000 2.066 361 R HA 0.028 4.368 4.340 0.000 0.000 0.232 361 R C 3.053 179.241 176.300 -0.187 0.000 1.131 361 R CA 1.382 57.406 56.100 -0.127 0.000 0.955 361 R CB -0.240 29.996 30.300 -0.106 0.000 0.851 361 R HN 0.318 nan 8.270 nan 0.000 0.432 362 S N 0.686 116.187 115.700 -0.331 0.000 2.368 362 S HA -0.104 4.366 4.470 0.000 0.000 0.225 362 S C 1.810 176.288 174.600 -0.203 0.000 1.030 362 S CA 1.050 59.051 58.200 -0.332 0.000 0.999 362 S CB -0.177 62.708 63.200 -0.525 0.000 0.844 362 S HN 0.228 nan 8.310 nan 0.000 0.459 363 L N 1.037 122.186 121.223 -0.124 0.000 2.046 363 L HA -0.122 4.218 4.340 0.000 0.000 0.208 363 L C 2.904 179.763 176.870 -0.019 0.000 1.077 363 L CA 1.080 55.927 54.840 0.011 0.000 0.747 363 L CB -0.485 41.615 42.059 0.069 0.000 0.896 363 L HN 0.277 nan 8.230 nan 0.000 0.432 364 Q N -0.420 119.351 119.800 -0.048 0.000 2.079 364 Q HA -0.182 4.158 4.340 0.000 0.000 0.200 364 Q C 2.414 178.368 176.000 -0.076 0.000 0.974 364 Q CA 1.742 57.520 55.803 -0.042 0.000 0.840 364 Q CB -0.196 28.517 28.738 -0.041 0.000 0.898 364 Q HN 0.365 nan 8.270 nan 0.000 0.430 365 S N 0.574 116.207 115.700 -0.110 0.000 2.537 365 S HA -0.115 4.355 4.470 0.000 0.000 0.240 365 S C 1.202 175.707 174.600 -0.158 0.000 0.981 365 S CA 1.354 59.484 58.200 -0.117 0.000 0.948 365 S CB 0.016 63.145 63.200 -0.118 0.000 0.759 365 S HN 0.489 nan 8.310 nan 0.000 0.531 366 K N -1.951 118.298 120.400 -0.251 0.000 2.608 366 K HA 0.227 4.547 4.320 0.000 0.000 0.209 366 K C 0.199 176.516 176.600 -0.471 0.000 1.369 366 K CA -0.380 55.685 56.287 -0.370 0.000 1.029 366 K CB 0.042 32.255 32.500 -0.479 0.000 1.139 366 K HN 0.242 nan 8.250 nan 0.000 0.623 367 H N 0.975 120.025 119.070 -0.033 0.000 3.398 367 H HA 0.189 4.745 4.556 0.000 0.000 0.260 367 H C 0.104 175.413 175.328 -0.032 0.000 1.189 367 H CA 0.052 56.082 56.048 -0.030 0.000 1.145 367 H CB 1.006 30.750 29.762 -0.030 0.000 1.599 367 H HN 0.268 nan 8.280 nan 0.000 0.615 368 S N 1.373 117.102 115.700 0.048 0.000 2.593 368 S HA 0.047 4.517 4.470 0.000 0.000 0.269 368 S C 1.619 176.228 174.600 0.014 0.000 1.334 368 S CA -0.568 57.643 58.200 0.019 0.000 1.015 368 S CB 1.585 64.782 63.200 -0.005 0.000 0.912 368 S HN 0.559 nan 8.310 nan 0.000 0.541 369 R N 0.441 120.944 120.500 0.004 0.000 2.241 369 R HA -0.023 4.317 4.340 0.000 0.000 0.224 369 R C 0.901 177.200 176.300 -0.002 0.000 1.101 369 R CA 1.233 57.334 56.100 0.002 0.000 0.995 369 R CB -0.336 29.961 30.300 -0.005 0.000 0.870 369 R HN 0.611 nan 8.270 nan 0.000 0.463 370 E N 0.863 121.059 120.200 -0.006 0.000 2.442 370 E HA 0.049 4.399 4.350 0.000 0.000 0.195 370 E C 1.679 178.271 176.600 -0.013 0.000 1.030 370 E CA 0.453 56.847 56.400 -0.009 0.000 0.869 370 E CB 0.275 29.968 29.700 -0.012 0.000 0.857 370 E HN 0.332 nan 8.360 nan 0.000 0.505 371 S N 1.931 117.622 115.700 -0.014 0.000 2.387 371 S HA -0.182 4.288 4.470 0.000 0.000 0.230 371 S C 1.362 175.950 174.600 -0.020 0.000 1.035 371 S CA 1.824 60.008 58.200 -0.025 0.000 1.014 371 S CB -0.154 63.024 63.200 -0.035 0.000 0.836 371 S HN 0.402 nan 8.310 nan 0.000 0.466 372 D N -0.138 120.257 120.400 -0.008 0.000 2.363 372 D HA 0.142 4.782 4.640 0.000 0.000 0.214 372 D C 0.118 176.415 176.300 -0.005 0.000 1.093 372 D CA -0.165 53.832 54.000 -0.005 0.000 0.837 372 D CB -0.289 40.513 40.800 0.003 0.000 0.948 372 D HN 0.302 nan 8.370 nan 0.000 0.507 373 I N 1.352 121.918 120.570 -0.007 0.000 2.353 373 I HA 0.289 4.459 4.170 0.000 0.000 0.293 373 I C -1.889 174.224 176.117 -0.008 0.000 0.992 373 I CA -2.170 59.126 61.300 -0.007 0.000 1.268 373 I CB 1.141 39.137 38.000 -0.006 0.000 1.387 373 I HN -0.263 nan 8.210 nan 0.000 0.478 374 P HA -0.015 nan 4.420 nan 0.000 0.269 374 P C 0.385 177.680 177.300 -0.007 0.000 1.211 374 P CA -0.014 63.082 63.100 -0.007 0.000 0.781 374 P CB 0.711 32.408 31.700 -0.005 0.000 0.877 375 A N 1.619 124.434 122.820 -0.007 0.000 1.898 375 A HA -0.163 4.157 4.320 0.000 0.000 0.216 375 A C 2.105 179.685 177.584 -0.006 0.000 1.181 375 A CA 2.041 54.074 52.037 -0.007 0.000 0.620 375 A CB -1.576 17.420 19.000 -0.007 0.000 0.819 375 A HN 0.616 nan 8.150 nan 0.000 0.442 376 S N -0.505 115.192 115.700 -0.005 0.000 2.423 376 S HA 0.023 4.493 4.470 0.000 0.000 0.231 376 S C 1.023 175.621 174.600 -0.005 0.000 1.014 376 S CA 0.605 58.802 58.200 -0.005 0.000 0.965 376 S CB -1.076 62.121 63.200 -0.004 0.000 0.785 376 S HN 0.207 nan 8.310 nan 0.000 0.495 377 V N 0.000 119.911 119.914 -0.005 0.000 2.409 377 V HA 0.000 4.120 4.120 0.000 0.000 0.244 377 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 377 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 377 V HN 0.000 nan 8.190 nan 0.000 0.556