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 1tnu_1_G 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 0.000 175.806 175.800 0.010 0.000 0.967 55 F CA 0.000 58.001 58.000 0.001 0.000 1.383 55 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 56 L N 2.453 123.826 121.223 0.250 0.000 2.454 56 L HA 0.401 4.741 4.340 -0.000 0.000 0.284 56 L C 0.542 177.530 176.870 0.196 0.000 1.139 56 L CA 0.134 55.066 54.840 0.153 0.000 0.911 56 L CB -0.212 41.875 42.059 0.046 0.000 1.262 56 L HN 0.291 nan 8.230 nan 0.000 0.453 57 S N 3.454 119.249 115.700 0.158 0.000 2.573 57 S HA 0.054 4.524 4.470 -0.000 0.000 0.277 57 S C 1.433 176.097 174.600 0.108 0.000 1.346 57 S CA -0.271 57.995 58.200 0.111 0.000 1.034 57 S CB 0.465 63.700 63.200 0.059 0.000 0.879 57 S HN 0.725 nan 8.310 nan 0.000 0.528 58 L N 2.550 123.725 121.223 -0.080 0.000 2.456 58 L HA 0.024 4.364 4.340 -0.000 0.000 0.224 58 L C 2.149 178.764 176.870 -0.425 0.000 1.148 58 L CA 1.740 56.300 54.840 -0.467 0.000 0.825 58 L CB -0.648 41.189 42.059 -0.370 0.000 0.937 58 L HN 0.950 nan 8.230 nan 0.000 0.450 59 D N -1.720 118.583 120.400 -0.163 0.000 2.469 59 D HA 0.134 4.774 4.640 -0.000 0.000 0.215 59 D C 0.959 177.249 176.300 -0.017 0.000 1.154 59 D CA 0.416 54.359 54.000 -0.095 0.000 0.832 59 D CB 0.323 41.089 40.800 -0.057 0.000 1.008 59 D HN 0.163 nan 8.370 nan 0.000 0.506 60 S N 0.560 116.278 115.700 0.031 0.000 2.560 60 S HA 0.230 4.700 4.470 -0.000 0.000 0.284 60 S C -1.351 173.299 174.600 0.084 0.000 1.327 60 S CA -0.578 57.665 58.200 0.072 0.000 1.055 60 S CB 1.569 64.836 63.200 0.111 0.000 0.868 60 S HN 0.047 nan 8.310 nan 0.000 0.506 61 P HA -0.069 nan 4.420 nan 0.000 0.216 61 P C 1.045 178.381 177.300 0.061 0.000 1.150 61 P CA 1.385 64.515 63.100 0.049 0.000 0.837 61 P CB -0.180 31.538 31.700 0.030 0.000 0.786 62 T N -4.980 109.607 114.554 0.055 0.000 3.366 62 T HA 0.038 4.388 4.350 -0.000 0.000 0.249 62 T C 0.138 174.858 174.700 0.033 0.000 1.028 62 T CA -0.536 61.582 62.100 0.030 0.000 0.938 62 T CB -1.417 67.451 68.868 -0.001 0.000 1.046 62 T HN -0.013 nan 8.240 nan 0.000 0.587 63 Y N 1.778 122.059 120.300 -0.032 0.000 2.425 63 Y HA 0.456 5.006 4.550 -0.000 0.000 0.331 63 Y C -0.565 175.299 175.900 -0.060 0.000 1.157 63 Y CA -0.632 57.440 58.100 -0.047 0.000 1.372 63 Y CB 0.613 39.055 38.460 -0.029 0.000 1.253 63 Y HN 0.070 nan 8.280 nan 0.000 0.536 64 V N 7.591 127.046 119.914 -0.764 0.000 2.540 64 V HA 0.262 4.382 4.120 -0.000 0.000 0.302 64 V C -0.094 175.543 176.094 -0.761 0.000 1.035 64 V CA -1.299 60.680 62.300 -0.536 0.000 0.873 64 V CB 1.565 33.168 31.823 -0.367 0.000 0.992 64 V HN 0.717 nan 8.190 nan 0.000 0.428 65 L N 3.139 124.163 121.223 -0.332 0.000 2.499 65 L HA 0.092 4.432 4.340 -0.000 0.000 0.281 65 L C 1.154 177.829 176.870 -0.324 0.000 1.234 65 L CA 0.262 54.998 54.840 -0.173 0.000 0.839 65 L CB 0.119 42.181 42.059 0.004 0.000 1.104 65 L HN 0.702 nan 8.230 nan 0.000 0.500 66 Y N 0.908 120.924 120.300 -0.473 0.000 2.352 66 Y HA -0.195 4.355 4.550 -0.000 0.000 0.292 66 Y C 2.481 177.961 175.900 -0.701 0.000 1.136 66 Y CA 1.152 58.774 58.100 -0.796 0.000 1.227 66 Y CB -0.176 37.469 38.460 -1.358 0.000 0.991 66 Y HN 0.566 nan 8.280 nan 0.000 0.545 67 R N -0.049 120.299 120.500 -0.252 0.000 2.285 67 R HA -0.078 4.262 4.340 -0.000 0.000 0.213 67 R C 0.033 176.333 176.300 0.000 0.000 1.068 67 R CA 1.679 57.782 56.100 0.004 0.000 1.004 67 R CB -0.151 30.244 30.300 0.158 0.000 0.873 67 R HN 0.142 nan 8.270 nan 0.000 0.467 68 D N 0.579 120.932 120.400 -0.078 0.000 2.462 68 D HA 0.120 4.760 4.640 -0.000 0.000 0.221 68 D C -0.404 175.843 176.300 -0.088 0.000 1.173 68 D CA -0.007 53.956 54.000 -0.062 0.000 0.831 68 D CB 0.457 41.215 40.800 -0.071 0.000 1.001 68 D HN 0.198 nan 8.370 nan 0.000 0.499 69 R N 0.403 120.848 120.500 -0.091 0.000 2.338 69 R HA 0.553 4.893 4.340 -0.000 0.000 0.317 69 R C 0.938 177.266 176.300 0.047 0.000 0.968 69 R CA -0.390 55.680 56.100 -0.050 0.000 0.849 69 R CB 1.808 32.069 30.300 -0.065 0.000 1.128 69 R HN -0.126 nan 8.270 nan 0.000 0.448 70 A N 3.363 126.186 122.820 0.006 0.000 1.908 70 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 70 A C 1.463 179.045 177.584 -0.004 0.000 1.181 70 A CA 1.573 53.613 52.037 0.005 0.000 0.627 70 A CB -0.222 18.764 19.000 -0.024 0.000 0.818 70 A HN 0.811 nan 8.150 nan 0.000 0.445 71 E N -1.592 118.582 120.200 -0.044 0.000 2.331 71 E HA -0.200 4.150 4.350 -0.000 0.000 0.199 71 E C 0.713 177.110 176.600 -0.337 0.000 1.008 71 E CA 1.169 57.447 56.400 -0.203 0.000 0.843 71 E CB -0.275 29.256 29.700 -0.281 0.000 0.761 71 E HN 0.913 nan 8.360 nan 0.000 0.507 72 W N -0.540 120.755 121.300 -0.007 0.000 2.966 72 W HA 0.538 5.198 4.660 -0.000 0.000 0.406 72 W C 1.574 178.166 176.519 0.121 0.000 1.027 72 W CA -0.164 57.224 57.345 0.071 0.000 1.930 72 W CB 0.206 29.672 29.460 0.010 0.000 1.144 72 W HN 0.043 nan 8.180 nan 0.000 0.626 73 A N 1.009 123.949 122.820 0.200 0.000 1.972 73 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 73 A C 1.883 179.555 177.584 0.146 0.000 1.169 73 A CA 2.200 54.332 52.037 0.159 0.000 0.635 73 A CB -0.515 18.534 19.000 0.080 0.000 0.810 73 A HN 0.330 nan 8.150 nan 0.000 0.446 74 D N -0.640 119.826 120.400 0.110 0.000 2.347 74 D HA -0.018 4.622 4.640 -0.000 0.000 0.215 74 D C 0.506 176.873 176.300 0.112 0.000 0.976 74 D CA 0.261 54.309 54.000 0.080 0.000 0.884 74 D CB -0.249 40.569 40.800 0.031 0.000 0.915 74 D HN 0.278 nan 8.370 nan 0.000 0.526 75 I N 1.949 122.645 120.570 0.210 0.000 2.353 75 I HA 0.150 4.320 4.170 -0.000 0.000 0.293 75 I C -0.044 176.150 176.117 0.129 0.000 0.992 75 I CA -0.616 60.813 61.300 0.215 0.000 1.268 75 I CB 1.260 39.517 38.000 0.427 0.000 1.387 75 I HN -0.197 nan 8.210 nan 0.000 0.478 76 D N 8.609 129.006 120.400 -0.005 0.000 2.313 76 D HA 0.254 4.894 4.640 -0.000 0.000 0.239 76 D C -2.041 174.098 176.300 -0.270 0.000 1.142 76 D CA -0.991 52.956 54.000 -0.088 0.000 0.847 76 D CB 1.339 42.108 40.800 -0.051 0.000 1.082 76 D HN 0.267 nan 8.370 nan 0.000 0.480 77 P HA 0.003 nan 4.420 nan 0.000 0.268 77 P C -0.388 176.730 177.300 -0.302 0.000 1.205 77 P CA -0.263 62.435 63.100 -0.670 0.000 0.771 77 P CB 1.021 32.294 31.700 -0.711 0.000 0.858 78 V N 5.530 125.293 119.914 -0.251 0.000 2.347 78 V HA 0.315 4.435 4.120 -0.000 0.000 0.280 78 V C -1.722 174.320 176.094 -0.087 0.000 1.021 78 V CA -1.865 60.353 62.300 -0.138 0.000 0.847 78 V CB 1.377 33.125 31.823 -0.126 0.000 0.990 78 V HN 0.608 nan 8.190 nan 0.000 0.444 79 P HA 0.257 nan 4.420 nan 0.000 0.279 79 P C -1.220 176.081 177.300 0.000 0.000 1.252 79 P CA -0.644 62.448 63.100 -0.012 0.000 0.811 79 P CB 1.337 33.035 31.700 -0.003 0.000 1.035 80 Q N 2.220 122.032 119.800 0.020 0.000 2.241 80 Q HA 0.326 4.666 4.340 -0.000 0.000 0.254 80 Q C -1.082 174.934 176.000 0.026 0.000 0.917 80 Q CA -0.549 55.269 55.803 0.025 0.000 0.919 80 Q CB 0.338 29.096 28.738 0.034 0.000 1.237 80 Q HN 0.410 nan 8.270 nan 0.000 0.434 81 N N 2.077 120.789 118.700 0.020 0.000 2.519 81 N HA 0.197 4.937 4.740 -0.000 0.000 0.286 81 N C -1.219 174.301 175.510 0.017 0.000 1.079 81 N CA -0.694 52.367 53.050 0.018 0.000 0.878 81 N CB 1.559 40.053 38.487 0.012 0.000 1.375 81 N HN 0.477 nan 8.380 nan 0.000 0.514 82 D N 1.704 122.116 120.400 0.018 0.000 2.323 82 D HA 0.153 4.793 4.640 -0.000 0.000 0.239 82 D C 0.867 177.173 176.300 0.010 0.000 1.129 82 D CA 0.658 54.667 54.000 0.015 0.000 0.865 82 D CB -0.137 40.672 40.800 0.014 0.000 0.913 82 D HN 0.861 nan 8.370 nan 0.000 0.517 83 G N 2.451 111.257 108.800 0.009 0.000 2.741 83 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.222 83 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.222 83 G C -1.345 173.558 174.900 0.005 0.000 1.364 83 G CA -0.286 44.818 45.100 0.007 0.000 0.866 83 G HN 0.020 nan 8.290 nan 0.000 0.555 84 P HA 0.013 nan 4.420 nan 0.000 0.216 84 P C 0.788 178.089 177.300 0.000 0.000 1.153 84 P CA 1.834 64.935 63.100 0.002 0.000 0.858 84 P CB 0.001 31.703 31.700 0.002 0.000 0.789 85 S N 1.421 117.121 115.700 -0.000 0.000 2.399 85 S HA 0.322 4.792 4.470 -0.000 0.000 0.215 85 S C -2.354 172.244 174.600 -0.003 0.000 1.456 85 S CA -0.922 57.276 58.200 -0.002 0.000 1.199 85 S CB 0.984 64.182 63.200 -0.003 0.000 1.063 85 S HN 0.174 nan 8.310 nan 0.000 0.476 86 P HA 0.262 nan 4.420 nan 0.000 0.271 86 P C -0.736 176.558 177.300 -0.011 0.000 1.216 86 P CA -0.265 62.832 63.100 -0.005 0.000 0.771 86 P CB 0.813 32.509 31.700 -0.006 0.000 0.864 87 V N 3.089 122.997 119.914 -0.009 0.000 2.547 87 V HA 0.107 4.227 4.120 -0.000 0.000 0.299 87 V C 0.637 176.720 176.094 -0.019 0.000 1.040 87 V CA -0.843 61.450 62.300 -0.013 0.000 0.913 87 V CB 1.557 33.376 31.823 -0.007 0.000 0.992 87 V HN 0.471 nan 8.190 nan 0.000 0.449 88 V N 2.703 122.601 119.914 -0.026 0.000 5.726 88 V HA -0.227 3.893 4.120 -0.000 0.000 0.260 88 V C 0.454 176.518 176.094 -0.051 0.000 0.657 88 V CA 0.951 63.229 62.300 -0.037 0.000 0.584 88 V CB -1.710 30.098 31.823 -0.025 0.000 0.241 88 V HN 1.061 nan 8.190 nan 0.000 0.652 89 Q N 1.123 120.886 119.800 -0.063 0.000 2.279 89 Q HA 0.611 4.951 4.340 -0.000 0.000 0.256 89 Q C -0.140 175.765 176.000 -0.158 0.000 0.937 89 Q CA -0.559 55.194 55.803 -0.083 0.000 0.933 89 Q CB 1.137 29.838 28.738 -0.062 0.000 1.189 89 Q HN 0.756 nan 8.270 nan 0.000 0.417 90 I N 5.076 125.495 120.570 -0.252 0.000 2.353 90 I HA 0.211 4.381 4.170 -0.000 0.000 0.293 90 I C -0.040 175.671 176.117 -0.677 0.000 0.992 90 I CA -1.037 59.974 61.300 -0.482 0.000 1.268 90 I CB 1.003 38.615 38.000 -0.646 0.000 1.387 90 I HN 0.561 nan 8.210 nan 0.000 0.478 91 I N 4.360 124.602 120.570 -0.547 0.000 2.395 91 I HA 0.360 4.530 4.170 -0.000 0.000 0.289 91 I C -1.043 174.722 176.117 -0.587 0.000 1.023 91 I CA -0.024 61.025 61.300 -0.419 0.000 1.350 91 I CB 0.044 37.916 38.000 -0.213 0.000 1.409 91 I HN 0.278 nan 8.210 nan 0.000 0.507 92 Y N 3.300 123.504 120.300 -0.160 0.000 2.468 92 Y HA 0.587 5.137 4.550 -0.000 0.000 0.342 92 Y C 0.906 176.780 175.900 -0.043 0.000 1.021 92 Y CA -0.827 57.154 58.100 -0.198 0.000 1.079 92 Y CB 2.001 40.336 38.460 -0.208 0.000 1.226 92 Y HN 0.833 nan 8.280 nan 0.000 0.460 93 S N 0.671 116.488 115.700 0.194 0.000 2.608 93 S HA 0.075 4.545 4.470 -0.000 0.000 0.261 93 S C 0.927 175.652 174.600 0.208 0.000 1.314 93 S CA -0.646 57.656 58.200 0.169 0.000 0.992 93 S CB 0.936 64.234 63.200 0.164 0.000 0.935 93 S HN 0.742 nan 8.310 nan 0.000 0.564 94 E N 1.447 121.739 120.200 0.154 0.000 2.038 94 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 94 E C 1.984 178.692 176.600 0.179 0.000 1.000 94 E CA 1.572 58.062 56.400 0.150 0.000 0.803 94 E CB -0.435 29.336 29.700 0.117 0.000 0.750 94 E HN 0.714 nan 8.360 nan 0.000 0.448 95 K N -0.044 120.462 120.400 0.177 0.000 2.020 95 K HA -0.168 4.152 4.320 -0.000 0.000 0.212 95 K C 2.183 178.886 176.600 0.171 0.000 1.050 95 K CA 1.459 57.852 56.287 0.176 0.000 0.929 95 K CB -0.447 32.102 32.500 0.082 0.000 0.714 95 K HN 0.046 nan 8.250 nan 0.000 0.443 96 F N 1.799 121.792 119.950 0.072 0.000 2.046 96 F HA -0.241 4.286 4.527 -0.000 0.000 0.297 96 F C 2.772 178.596 175.800 0.040 0.000 1.123 96 F CA 1.486 59.524 58.000 0.063 0.000 1.199 96 F CB -0.032 39.027 39.000 0.098 0.000 0.972 96 F HN -0.092 nan 8.300 nan 0.000 0.474 97 R N 0.237 120.955 120.500 0.362 0.000 2.127 97 R HA -0.225 4.115 4.340 -0.000 0.000 0.238 97 R C 1.880 178.278 176.300 0.163 0.000 1.134 97 R CA 2.076 58.306 56.100 0.218 0.000 0.975 97 R CB -0.633 29.779 30.300 0.187 0.000 0.865 97 R HN 0.432 nan 8.270 nan 0.000 0.447 98 D N -0.709 119.784 120.400 0.155 0.000 2.084 98 D HA -0.137 4.503 4.640 -0.000 0.000 0.194 98 D C 1.841 178.165 176.300 0.039 0.000 0.990 98 D CA 1.507 55.594 54.000 0.145 0.000 0.826 98 D CB 0.132 41.025 40.800 0.156 0.000 0.971 98 D HN 0.049 nan 8.370 nan 0.000 0.453 99 V N -0.167 119.685 119.914 -0.104 0.000 2.287 99 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 99 V C 1.979 177.802 176.094 -0.451 0.000 1.053 99 V CA 1.700 63.732 62.300 -0.446 0.000 1.027 99 V CB -0.772 30.752 31.823 -0.498 0.000 0.646 99 V HN 0.346 nan 8.190 nan 0.000 0.447 100 Y N 0.053 120.232 120.300 -0.201 0.000 2.373 100 Y HA -0.120 4.430 4.550 -0.000 0.000 0.293 100 Y C 2.408 178.290 175.900 -0.031 0.000 1.129 100 Y CA 1.287 59.325 58.100 -0.103 0.000 1.226 100 Y CB -0.223 38.155 38.460 -0.137 0.000 1.000 100 Y HN 0.303 nan 8.280 nan 0.000 0.549 101 D N -1.253 119.184 120.400 0.061 0.000 2.178 101 D HA -0.178 4.462 4.640 -0.000 0.000 0.202 101 D C 1.572 177.761 176.300 -0.185 0.000 0.974 101 D CA 1.395 55.377 54.000 -0.029 0.000 0.841 101 D CB -0.264 40.524 40.800 -0.019 0.000 0.953 101 D HN 0.353 nan 8.370 nan 0.000 0.478 102 Y N -0.634 119.539 120.300 -0.212 0.000 2.365 102 Y HA -0.029 4.521 4.550 -0.000 0.000 0.293 102 Y C 1.989 177.722 175.900 -0.278 0.000 1.119 102 Y CA 0.186 58.114 58.100 -0.287 0.000 1.203 102 Y CB -0.321 37.794 38.460 -0.575 0.000 1.026 102 Y HN -0.091 nan 8.280 nan 0.000 0.549 103 F N 1.116 120.875 119.950 -0.319 0.000 2.102 103 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 103 F C 2.200 177.855 175.800 -0.241 0.000 1.105 103 F CA 1.552 59.350 58.000 -0.337 0.000 1.239 103 F CB -0.340 38.353 39.000 -0.512 0.000 0.991 103 F HN -0.169 nan 8.300 nan 0.000 0.474 104 R N 0.340 120.698 120.500 -0.236 0.000 2.091 104 R HA -0.171 4.168 4.340 -0.000 0.000 0.238 104 R C 2.468 178.576 176.300 -0.320 0.000 1.136 104 R CA 1.352 57.289 56.100 -0.272 0.000 0.959 104 R CB -1.059 29.187 30.300 -0.090 0.000 0.856 104 R HN 0.419 nan 8.270 nan 0.000 0.437 105 A N 0.871 123.534 122.820 -0.262 0.000 1.865 105 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 105 A C 2.422 179.893 177.584 -0.188 0.000 1.191 105 A CA 1.674 53.588 52.037 -0.205 0.000 0.623 105 A CB -0.729 18.145 19.000 -0.210 0.000 0.826 105 A HN 0.124 nan 8.150 nan 0.000 0.444 106 V N 0.110 119.911 119.914 -0.189 0.000 2.332 106 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 106 V C 2.532 178.394 176.094 -0.387 0.000 1.055 106 V CA 1.822 64.037 62.300 -0.142 0.000 1.038 106 V CB -0.752 31.071 31.823 0.000 0.000 0.651 106 V HN 0.549 nan 8.190 nan 0.000 0.450 107 L N -0.294 120.475 121.223 -0.756 0.000 1.976 107 L HA -0.272 4.068 4.340 -0.000 0.000 0.209 107 L C 2.732 179.346 176.870 -0.427 0.000 1.071 107 L CA 2.411 56.714 54.840 -0.895 0.000 0.746 107 L CB -0.615 40.833 42.059 -1.019 0.000 0.890 107 L HN 0.446 nan 8.230 nan 0.000 0.432 108 Q N 0.140 119.753 119.800 -0.312 0.000 2.217 108 Q HA -0.256 4.084 4.340 -0.000 0.000 0.209 108 Q C 1.857 177.792 176.000 -0.109 0.000 0.988 108 Q CA 1.793 57.494 55.803 -0.169 0.000 0.878 108 Q CB 0.075 28.730 28.738 -0.139 0.000 0.909 108 Q HN 0.395 nan 8.270 nan 0.000 0.424 109 R N 0.001 120.437 120.500 -0.106 0.000 2.334 109 R HA 0.032 4.372 4.340 -0.000 0.000 0.216 109 R C -0.102 176.196 176.300 -0.003 0.000 0.905 109 R CA 0.512 56.588 56.100 -0.040 0.000 1.064 109 R CB 0.402 30.690 30.300 -0.020 0.000 1.046 109 R HN 0.211 nan 8.270 nan 0.000 0.508 110 D N 2.334 122.723 120.400 -0.019 0.000 2.701 110 D HA -0.223 4.417 4.640 -0.000 0.000 0.235 110 D C -0.662 175.744 176.300 0.177 0.000 1.155 110 D CA 0.739 54.803 54.000 0.107 0.000 0.649 110 D CB -0.769 40.090 40.800 0.098 0.000 1.050 110 D HN 0.457 nan 8.370 nan 0.000 0.425 111 E N 0.633 120.941 120.200 0.180 0.000 2.220 111 E HA 0.011 4.361 4.350 -0.000 0.000 0.272 111 E C 0.188 176.923 176.600 0.226 0.000 1.099 111 E CA -0.399 56.103 56.400 0.170 0.000 0.907 111 E CB 0.417 30.200 29.700 0.138 0.000 1.022 111 E HN 0.057 nan 8.360 nan 0.000 0.428 112 R N 3.278 123.842 120.500 0.107 0.000 4.680 112 R HA 0.103 4.443 4.340 -0.000 0.000 0.222 112 R C -0.136 176.168 176.300 0.006 0.000 1.803 112 R CA -0.100 56.012 56.100 0.021 0.000 1.560 112 R CB -0.713 29.575 30.300 -0.021 0.000 1.412 112 R HN 0.441 nan 8.270 nan 0.000 0.815 113 S N -1.275 114.457 115.700 0.053 0.000 2.713 113 S HA 0.289 4.759 4.470 -0.000 0.000 0.283 113 S C 0.954 175.590 174.600 0.060 0.000 1.161 113 S CA -0.828 57.389 58.200 0.029 0.000 0.999 113 S CB 2.243 65.449 63.200 0.009 0.000 1.039 113 S HN 0.141 nan 8.310 nan 0.000 0.548 114 E N 0.855 121.077 120.200 0.036 0.000 2.208 114 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 114 E C 2.201 178.905 176.600 0.173 0.000 0.988 114 E CA 0.767 57.220 56.400 0.089 0.000 0.828 114 E CB -0.131 29.592 29.700 0.039 0.000 0.763 114 E HN 0.818 nan 8.360 nan 0.000 0.478 115 R N 0.022 120.579 120.500 0.096 0.000 2.115 115 R HA 0.109 4.449 4.340 -0.000 0.000 0.226 115 R C 2.218 178.790 176.300 0.454 0.000 1.100 115 R CA 1.182 57.380 56.100 0.163 0.000 0.980 115 R CB -0.432 29.684 30.300 -0.306 0.000 0.875 115 R HN -0.013 nan 8.270 nan 0.000 0.445 116 A N 1.341 124.392 122.820 0.386 0.000 1.898 116 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 116 A C 2.002 179.808 177.584 0.371 0.000 1.181 116 A CA 1.087 53.416 52.037 0.487 0.000 0.620 116 A CB -0.726 18.542 19.000 0.448 0.000 0.819 116 A HN 0.452 nan 8.150 nan 0.000 0.442 117 F N 1.033 121.053 119.950 0.118 0.000 2.126 117 F HA -0.184 4.343 4.527 -0.000 0.000 0.299 117 F C 2.048 177.862 175.800 0.022 0.000 1.096 117 F CA 2.185 60.196 58.000 0.018 0.000 1.255 117 F CB -0.207 38.770 39.000 -0.038 0.000 0.997 117 F HN 0.164 nan 8.300 nan 0.000 0.479 118 K N -0.315 120.114 120.400 0.048 0.000 2.148 118 K HA -0.127 4.193 4.320 -0.000 0.000 0.204 118 K C 1.912 178.501 176.600 -0.020 0.000 1.050 118 K CA 1.248 57.501 56.287 -0.056 0.000 0.942 118 K CB -0.491 32.097 32.500 0.147 0.000 0.724 118 K HN 0.273 nan 8.250 nan 0.000 0.446 119 L N 1.697 122.997 121.223 0.127 0.000 2.083 119 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 119 L C 2.282 179.046 176.870 -0.177 0.000 1.083 119 L CA 2.141 56.977 54.840 -0.007 0.000 0.752 119 L CB -1.048 41.006 42.059 -0.008 0.000 0.899 119 L HN 0.317 nan 8.230 nan 0.000 0.433 120 T N -3.044 111.421 114.554 -0.148 0.000 2.833 120 T HA -0.257 4.093 4.350 -0.000 0.000 0.269 120 T C 2.109 176.551 174.700 -0.429 0.000 1.054 120 T CA 1.318 63.250 62.100 -0.280 0.000 1.135 120 T CB -0.588 68.156 68.868 -0.206 0.000 0.869 120 T HN 0.429 nan 8.240 nan 0.000 0.466 121 R N 1.000 121.241 120.500 -0.431 0.000 2.096 121 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 121 R C 1.760 177.901 176.300 -0.264 0.000 1.127 121 R CA 1.881 57.749 56.100 -0.387 0.000 0.968 121 R CB -0.334 29.719 30.300 -0.412 0.000 0.861 121 R HN 0.399 nan 8.270 nan 0.000 0.440 122 D N -0.112 120.141 120.400 -0.245 0.000 2.149 122 D HA -0.048 4.592 4.640 -0.000 0.000 0.201 122 D C 1.674 177.751 176.300 -0.371 0.000 0.972 122 D CA 1.296 55.164 54.000 -0.221 0.000 0.835 122 D CB -0.174 40.561 40.800 -0.109 0.000 0.966 122 D HN 0.311 nan 8.370 nan 0.000 0.476 123 A N 0.663 123.161 122.820 -0.538 0.000 1.933 123 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 123 A C 2.319 179.638 177.584 -0.442 0.000 1.175 123 A CA 0.851 52.438 52.037 -0.751 0.000 0.628 123 A CB -0.652 17.665 19.000 -1.138 0.000 0.814 123 A HN 0.197 nan 8.150 nan 0.000 0.444 124 I N -0.855 119.450 120.570 -0.442 0.000 2.315 124 I HA -0.205 3.965 4.170 -0.000 0.000 0.248 124 I C 2.538 178.551 176.117 -0.174 0.000 1.117 124 I CA 1.537 62.614 61.300 -0.373 0.000 1.404 124 I CB -0.262 37.408 38.000 -0.551 0.000 1.071 124 I HN 0.510 nan 8.210 nan 0.000 0.419 125 E N 1.258 121.360 120.200 -0.163 0.000 2.150 125 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 125 E C 2.329 178.876 176.600 -0.088 0.000 0.985 125 E CA 0.954 57.298 56.400 -0.093 0.000 0.814 125 E CB 0.106 29.750 29.700 -0.093 0.000 0.752 125 E HN 0.480 nan 8.360 nan 0.000 0.466 126 L N 0.006 121.125 121.223 -0.173 0.000 2.109 126 L HA -0.044 4.296 4.340 -0.000 0.000 0.207 126 L C 0.837 177.739 176.870 0.053 0.000 1.086 126 L CA 0.590 55.312 54.840 -0.196 0.000 0.760 126 L CB 0.042 41.650 42.059 -0.751 0.000 0.910 126 L HN 0.089 nan 8.230 nan 0.000 0.437 127 N N -0.864 117.856 118.700 0.033 0.000 2.932 127 N HA 0.209 4.949 4.740 -0.000 0.000 0.242 127 N C -0.024 175.536 175.510 0.083 0.000 1.351 127 N CA 0.161 53.279 53.050 0.113 0.000 0.785 127 N CB 1.189 39.771 38.487 0.158 0.000 1.501 127 N HN 0.016 nan 8.380 nan 0.000 0.584 128 A N 2.080 124.981 122.820 0.133 0.000 2.239 128 A HA 0.299 4.619 4.320 -0.000 0.000 0.209 128 A C 1.602 179.438 177.584 0.419 0.000 1.171 128 A CA 1.127 53.341 52.037 0.294 0.000 0.768 128 A CB -0.225 18.945 19.000 0.283 0.000 0.790 128 A HN 0.682 nan 8.150 nan 0.000 0.478 129 A N -0.380 122.596 122.820 0.260 0.000 2.275 129 A HA 0.121 4.441 4.320 -0.000 0.000 0.212 129 A C 0.889 178.637 177.584 0.273 0.000 1.201 129 A CA -0.201 51.993 52.037 0.261 0.000 0.843 129 A CB -0.291 18.824 19.000 0.192 0.000 0.873 129 A HN 0.376 nan 8.150 nan 0.000 0.492 130 N N 0.980 119.807 118.700 0.211 0.000 2.448 130 N HA 0.095 4.835 4.740 -0.000 0.000 0.250 130 N C 0.780 176.405 175.510 0.191 0.000 1.136 130 N CA -0.262 52.829 53.050 0.068 0.000 0.953 130 N CB 0.212 38.664 38.487 -0.059 0.000 1.251 130 N HN 0.516 nan 8.380 nan 0.000 0.502 131 Y N 2.040 122.515 120.300 0.292 0.000 2.256 131 Y HA -0.111 4.439 4.550 -0.000 0.000 0.288 131 Y C 1.807 177.931 175.900 0.372 0.000 1.155 131 Y CA 1.021 59.331 58.100 0.350 0.000 1.203 131 Y CB -0.921 37.670 38.460 0.219 0.000 0.980 131 Y HN 0.217 nan 8.280 nan 0.000 0.530 132 T N 0.613 115.118 114.554 -0.082 0.000 2.746 132 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 132 T C 2.068 176.978 174.700 0.350 0.000 1.039 132 T CA 1.714 63.928 62.100 0.190 0.000 1.142 132 T CB -0.683 68.212 68.868 0.044 0.000 0.866 132 T HN 0.290 nan 8.240 nan 0.000 0.444 133 V N -0.069 119.926 119.914 0.136 0.000 2.287 133 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 133 V C 2.092 178.235 176.094 0.082 0.000 1.053 133 V CA 1.561 63.846 62.300 -0.025 0.000 1.027 133 V CB -0.748 30.763 31.823 -0.520 0.000 0.646 133 V HN 0.610 nan 8.190 nan 0.000 0.447 134 W N -0.643 120.752 121.300 0.159 0.000 2.363 134 W HA -0.167 4.493 4.660 -0.000 0.000 0.296 134 W C 2.652 179.354 176.519 0.306 0.000 1.212 134 W CA 1.610 59.041 57.345 0.144 0.000 1.260 134 W CB -0.529 29.001 29.460 0.117 0.000 1.131 134 W HN 0.385 nan 8.180 nan 0.000 0.530 135 H N -0.834 118.549 119.070 0.521 0.000 2.293 135 H HA -0.257 4.299 4.556 -0.000 0.000 0.300 135 H C 1.965 177.559 175.328 0.443 0.000 1.082 135 H CA 2.099 58.425 56.048 0.462 0.000 1.308 135 H CB -1.045 28.974 29.762 0.428 0.000 1.375 135 H HN 0.091 nan 8.280 nan 0.000 0.495 136 F N 1.498 121.509 119.950 0.102 0.000 2.126 136 F HA -0.146 4.381 4.527 -0.000 0.000 0.299 136 F C 2.833 178.702 175.800 0.115 0.000 1.096 136 F CA 1.954 59.967 58.000 0.022 0.000 1.255 136 F CB -0.484 38.616 39.000 0.167 0.000 0.997 136 F HN 0.141 nan 8.300 nan 0.000 0.479 137 R N 0.185 120.797 120.500 0.186 0.000 2.105 137 R HA -0.161 4.179 4.340 -0.000 0.000 0.239 137 R C 2.448 178.896 176.300 0.247 0.000 1.135 137 R CA 1.532 57.722 56.100 0.150 0.000 0.967 137 R CB -0.229 30.136 30.300 0.107 0.000 0.861 137 R HN 0.262 nan 8.270 nan 0.000 0.442 138 R N -0.310 120.389 120.500 0.331 0.000 2.092 138 R HA -0.065 4.275 4.340 -0.000 0.000 0.231 138 R C 2.277 178.748 176.300 0.285 0.000 1.119 138 R CA 1.348 57.711 56.100 0.438 0.000 0.970 138 R CB -0.178 30.410 30.300 0.480 0.000 0.864 138 R HN 0.104 nan 8.270 nan 0.000 0.440 139 V N 1.659 121.598 119.914 0.042 0.000 2.287 139 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 139 V C 2.312 178.328 176.094 -0.130 0.000 1.053 139 V CA 1.720 63.977 62.300 -0.072 0.000 1.027 139 V CB -0.412 31.291 31.823 -0.201 0.000 0.646 139 V HN 0.300 nan 8.190 nan 0.000 0.447 140 L N -0.913 120.171 121.223 -0.233 0.000 2.056 140 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 140 L C 2.443 179.212 176.870 -0.168 0.000 1.078 140 L CA 1.365 56.071 54.840 -0.222 0.000 0.749 140 L CB -0.601 41.349 42.059 -0.183 0.000 0.901 140 L HN 0.298 nan 8.230 nan 0.000 0.433 141 L N -0.394 120.814 121.223 -0.026 0.000 2.043 141 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 141 L C 2.912 179.714 176.870 -0.113 0.000 1.075 141 L CA 1.497 56.316 54.840 -0.035 0.000 0.752 141 L CB -0.449 41.780 42.059 0.283 0.000 0.891 141 L HN 0.284 nan 8.230 nan 0.000 0.432 142 R N -0.911 119.520 120.500 -0.116 0.000 2.055 142 R HA -0.060 4.280 4.340 -0.000 0.000 0.228 142 R C 2.468 178.665 176.300 -0.172 0.000 1.143 142 R CA 1.394 57.365 56.100 -0.215 0.000 0.945 142 R CB -0.629 29.530 30.300 -0.234 0.000 0.841 142 R HN 0.171 nan 8.270 nan 0.000 0.429 143 S N 1.677 117.291 115.700 -0.142 0.000 2.378 143 S HA -0.137 4.333 4.470 -0.000 0.000 0.229 143 S C 1.821 176.338 174.600 -0.139 0.000 1.052 143 S CA 1.406 59.531 58.200 -0.125 0.000 1.084 143 S CB -0.281 62.850 63.200 -0.115 0.000 0.950 143 S HN 0.246 nan 8.310 nan 0.000 0.440 144 L N 0.953 122.066 121.223 -0.184 0.000 2.612 144 L HA 0.160 4.500 4.340 -0.000 0.000 0.230 144 L C 0.287 177.039 176.870 -0.198 0.000 1.140 144 L CA 0.079 54.798 54.840 -0.202 0.000 0.896 144 L CB -0.679 41.205 42.059 -0.291 0.000 1.065 144 L HN 0.307 nan 8.230 nan 0.000 0.447 145 Q N 1.064 120.756 119.800 -0.180 0.000 2.423 145 Q HA -0.174 4.165 4.340 -0.000 0.000 0.332 145 Q C -0.266 175.639 176.000 -0.158 0.000 1.355 145 Q CA 0.593 56.301 55.803 -0.157 0.000 0.947 145 Q CB -0.808 27.856 28.738 -0.123 0.000 1.189 145 Q HN 0.374 nan 8.270 nan 0.000 0.418 146 K N 0.954 121.233 120.400 -0.202 0.000 2.219 146 K HA 0.085 4.405 4.320 -0.000 0.000 0.258 146 K C 0.076 176.623 176.600 -0.089 0.000 1.008 146 K CA -0.366 55.798 56.287 -0.204 0.000 0.928 146 K CB 0.410 32.696 32.500 -0.356 0.000 0.983 146 K HN 0.158 nan 8.250 nan 0.000 0.484 147 D N 1.901 122.265 120.400 -0.059 0.000 2.346 147 D HA 0.003 4.643 4.640 -0.000 0.000 0.260 147 D C 0.964 177.284 176.300 0.033 0.000 1.252 147 D CA 0.111 54.104 54.000 -0.012 0.000 0.895 147 D CB 0.254 41.049 40.800 -0.009 0.000 1.097 147 D HN 0.348 nan 8.370 nan 0.000 0.489 148 L N 2.846 124.104 121.223 0.058 0.000 2.201 148 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 148 L C 2.069 178.987 176.870 0.079 0.000 1.105 148 L CA 0.631 55.536 54.840 0.109 0.000 0.775 148 L CB -0.256 41.897 42.059 0.157 0.000 0.913 148 L HN 0.475 nan 8.230 nan 0.000 0.440 149 Q N 0.203 120.032 119.800 0.049 0.000 2.224 149 Q HA -0.219 4.121 4.340 -0.000 0.000 0.203 149 Q C 1.951 177.970 176.000 0.033 0.000 0.970 149 Q CA 1.289 57.109 55.803 0.028 0.000 0.865 149 Q CB 0.064 28.811 28.738 0.016 0.000 0.922 149 Q HN 0.273 nan 8.270 nan 0.000 0.445 150 E N 0.007 120.235 120.200 0.047 0.000 2.046 150 E HA -0.168 4.182 4.350 -0.000 0.000 0.190 150 E C 1.614 178.277 176.600 0.105 0.000 0.982 150 E CA 1.272 57.706 56.400 0.057 0.000 0.800 150 E CB -0.155 29.573 29.700 0.046 0.000 0.756 150 E HN 0.314 nan 8.360 nan 0.000 0.449 151 E N -0.539 119.747 120.200 0.143 0.000 2.160 151 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 151 E C 1.794 178.506 176.600 0.187 0.000 0.991 151 E CA 1.198 57.742 56.400 0.240 0.000 0.810 151 E CB -0.142 29.723 29.700 0.275 0.000 0.742 151 E HN 0.216 nan 8.360 nan 0.000 0.466 152 M N 0.594 120.235 119.600 0.069 0.000 2.159 152 M HA -0.121 4.359 4.480 -0.000 0.000 0.263 152 M C 1.542 177.801 176.300 -0.068 0.000 1.063 152 M CA 1.201 56.477 55.300 -0.039 0.000 1.110 152 M CB -0.973 31.589 32.600 -0.063 0.000 1.374 152 M HN 0.184 nan 8.290 nan 0.000 0.411 153 N N -0.458 118.243 118.700 0.001 0.000 2.188 153 N HA -0.178 4.562 4.740 -0.000 0.000 0.184 153 N C 1.718 177.249 175.510 0.035 0.000 1.018 153 N CA 1.080 54.127 53.050 -0.004 0.000 0.858 153 N CB -0.679 37.824 38.487 0.027 0.000 0.989 153 N HN 0.366 nan 8.380 nan 0.000 0.426 154 Y N 1.768 122.054 120.300 -0.024 0.000 2.070 154 Y HA -0.142 4.408 4.550 -0.000 0.000 0.280 154 Y C 2.333 178.226 175.900 -0.011 0.000 1.148 154 Y CA 1.100 59.199 58.100 -0.001 0.000 1.125 154 Y CB -0.745 37.743 38.460 0.048 0.000 0.975 154 Y HN -0.091 nan 8.280 nan 0.000 0.492 155 I N 0.419 120.910 120.570 -0.132 0.000 2.361 155 I HA -0.277 3.893 4.170 -0.000 0.000 0.251 155 I C 2.239 178.125 176.117 -0.386 0.000 1.133 155 I CA 1.222 62.345 61.300 -0.296 0.000 1.413 155 I CB -0.621 37.295 38.000 -0.139 0.000 1.073 155 I HN 0.382 nan 8.210 nan 0.000 0.424 156 I N 0.051 120.403 120.570 -0.363 0.000 2.286 156 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 156 I C 2.512 178.523 176.117 -0.176 0.000 1.115 156 I CA 1.315 62.363 61.300 -0.420 0.000 1.392 156 I CB -0.673 37.100 38.000 -0.378 0.000 1.065 156 I HN 0.277 nan 8.210 nan 0.000 0.418 157 A N 1.185 123.910 122.820 -0.158 0.000 1.872 157 A HA -0.135 4.185 4.320 -0.000 0.000 0.214 157 A C 2.231 179.723 177.584 -0.152 0.000 1.187 157 A CA 1.040 53.014 52.037 -0.106 0.000 0.614 157 A CB -0.493 18.464 19.000 -0.071 0.000 0.826 157 A HN 0.250 nan 8.150 nan 0.000 0.442 158 I N 0.240 120.649 120.570 -0.268 0.000 2.127 158 I HA -0.271 3.899 4.170 -0.000 0.000 0.241 158 I C 2.448 178.427 176.117 -0.229 0.000 1.075 158 I CA 1.599 62.740 61.300 -0.265 0.000 1.334 158 I CB -1.181 36.603 38.000 -0.360 0.000 1.040 158 I HN 0.311 nan 8.210 nan 0.000 0.405 159 I N 0.624 121.013 120.570 -0.302 0.000 2.286 159 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 159 I C 2.408 178.408 176.117 -0.195 0.000 1.115 159 I CA 1.244 62.326 61.300 -0.362 0.000 1.392 159 I CB -0.368 37.303 38.000 -0.549 0.000 1.065 159 I HN 0.290 nan 8.210 nan 0.000 0.418 160 E N 0.420 120.564 120.200 -0.093 0.000 2.153 160 E HA -0.282 4.068 4.350 -0.000 0.000 0.194 160 E C 2.024 178.591 176.600 -0.056 0.000 0.988 160 E CA 1.257 57.624 56.400 -0.055 0.000 0.811 160 E CB -0.074 29.619 29.700 -0.011 0.000 0.746 160 E HN 0.523 nan 8.360 nan 0.000 0.466 161 E N 0.689 120.849 120.200 -0.067 0.000 2.170 161 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 161 E C 0.375 176.949 176.600 -0.043 0.000 0.981 161 E CA 0.545 56.917 56.400 -0.046 0.000 0.830 161 E CB 0.373 30.047 29.700 -0.044 0.000 0.775 161 E HN 0.153 nan 8.360 nan 0.000 0.470 162 Q N 0.721 120.477 119.800 -0.072 0.000 3.075 162 Q HA 0.189 4.529 4.340 -0.000 0.000 0.318 162 Q C -2.194 173.752 176.000 -0.091 0.000 0.907 162 Q CA -1.489 54.277 55.803 -0.061 0.000 0.882 162 Q CB 1.721 30.428 28.738 -0.052 0.000 1.386 162 Q HN 0.216 nan 8.270 nan 0.000 0.408 163 P HA -0.108 nan 4.420 nan 0.000 0.239 163 P C 0.252 177.653 177.300 0.168 0.000 1.184 163 P CA 0.754 63.901 63.100 0.077 0.000 0.760 163 P CB 0.422 32.177 31.700 0.091 0.000 0.884 164 K N -0.252 120.141 120.400 -0.013 0.000 2.478 164 K HA 0.154 4.474 4.320 -0.000 0.000 0.205 164 K C 0.372 176.765 176.600 -0.345 0.000 1.033 164 K CA -0.324 55.866 56.287 -0.162 0.000 1.091 164 K CB 0.038 32.554 32.500 0.027 0.000 0.844 164 K HN 0.094 nan 8.250 nan 0.000 0.507 165 N N 0.670 119.217 118.700 -0.255 0.000 2.419 165 N HA 0.057 4.797 4.740 -0.000 0.000 0.264 165 N C 0.531 175.955 175.510 -0.143 0.000 1.031 165 N CA -0.005 52.963 53.050 -0.136 0.000 0.951 165 N CB 0.583 39.031 38.487 -0.065 0.000 1.101 165 N HN -0.058 nan 8.380 nan 0.000 0.488 166 Y N 2.615 122.919 120.300 0.007 0.000 2.181 166 Y HA -0.183 4.367 4.550 -0.000 0.000 0.288 166 Y C 2.079 178.025 175.900 0.076 0.000 1.146 166 Y CA 1.443 59.612 58.100 0.115 0.000 1.164 166 Y CB 0.119 38.663 38.460 0.140 0.000 0.982 166 Y HN 0.576 nan 8.280 nan 0.000 0.515 167 Q N -0.319 119.575 119.800 0.157 0.000 2.124 167 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 167 Q C 2.513 178.273 176.000 -0.400 0.000 0.977 167 Q CA 1.917 57.697 55.803 -0.038 0.000 0.850 167 Q CB -0.883 27.848 28.738 -0.012 0.000 0.901 167 Q HN 0.560 nan 8.270 nan 0.000 0.429 168 V N -3.539 116.092 119.914 -0.472 0.000 2.453 168 V HA -0.139 3.981 4.120 -0.000 0.000 0.247 168 V C 1.602 177.405 176.094 -0.486 0.000 1.048 168 V CA 1.270 63.141 62.300 -0.715 0.000 1.049 168 V CB -0.995 30.457 31.823 -0.618 0.000 0.672 168 V HN 0.338 nan 8.190 nan 0.000 0.457 169 W N 0.313 121.457 121.300 -0.260 0.000 2.418 169 W HA 0.007 4.667 4.660 -0.000 0.000 0.292 169 W C 2.685 179.118 176.519 -0.143 0.000 1.213 169 W CA 1.485 58.708 57.345 -0.204 0.000 1.283 169 W CB -0.471 28.925 29.460 -0.107 0.000 1.119 169 W HN 0.448 nan 8.180 nan 0.000 0.542 170 H N -1.450 117.648 119.070 0.046 0.000 2.357 170 H HA -0.216 4.340 4.556 -0.000 0.000 0.301 170 H C 2.080 177.330 175.328 -0.129 0.000 1.082 170 H CA 2.463 58.494 56.048 -0.028 0.000 1.342 170 H CB -0.575 29.189 29.762 0.003 0.000 1.389 170 H HN 0.159 nan 8.280 nan 0.000 0.511 171 H N 0.368 119.184 119.070 -0.423 0.000 2.319 171 H HA -0.074 4.482 4.556 -0.000 0.000 0.299 171 H C 2.634 177.695 175.328 -0.445 0.000 1.092 171 H CA 2.118 57.865 56.048 -0.503 0.000 1.302 171 H CB -0.137 29.245 29.762 -0.633 0.000 1.373 171 H HN 0.259 nan 8.280 nan 0.000 0.497 172 R N 0.265 120.541 120.500 -0.373 0.000 2.091 172 R HA -0.163 4.177 4.340 -0.000 0.000 0.238 172 R C 2.549 178.696 176.300 -0.256 0.000 1.136 172 R CA 1.721 57.608 56.100 -0.354 0.000 0.959 172 R CB -0.191 29.872 30.300 -0.395 0.000 0.856 172 R HN 0.322 nan 8.270 nan 0.000 0.437 173 R N -0.007 120.361 120.500 -0.220 0.000 2.081 173 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 173 R C 2.082 178.112 176.300 -0.450 0.000 1.131 173 R CA 1.571 57.474 56.100 -0.327 0.000 0.960 173 R CB -0.148 29.846 30.300 -0.510 0.000 0.856 173 R HN 0.118 nan 8.270 nan 0.000 0.436 174 V N 1.355 120.905 119.914 -0.607 0.000 2.343 174 V HA -0.253 3.866 4.120 -0.000 0.000 0.247 174 V C 2.353 177.927 176.094 -0.866 0.000 1.051 174 V CA 1.679 63.526 62.300 -0.755 0.000 1.036 174 V CB -0.388 30.860 31.823 -0.958 0.000 0.654 174 V HN 0.345 nan 8.190 nan 0.000 0.451 175 L N -0.501 120.285 121.223 -0.729 0.000 2.017 175 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 175 L C 2.498 179.314 176.870 -0.090 0.000 1.073 175 L CA 1.269 55.844 54.840 -0.442 0.000 0.745 175 L CB -0.725 41.133 42.059 -0.335 0.000 0.894 175 L HN 0.195 nan 8.230 nan 0.000 0.432 176 V N -0.112 119.793 119.914 -0.015 0.000 2.392 176 V HA -0.280 3.840 4.120 -0.000 0.000 0.249 176 V C 2.367 178.672 176.094 0.352 0.000 1.059 176 V CA 1.763 64.170 62.300 0.179 0.000 1.051 176 V CB -0.519 31.500 31.823 0.328 0.000 0.658 176 V HN 0.460 nan 8.190 nan 0.000 0.455 177 E N -1.015 119.394 120.200 0.349 0.000 2.051 177 E HA -0.226 4.123 4.350 -0.000 0.000 0.192 177 E C 2.132 178.979 176.600 0.412 0.000 0.991 177 E CA 1.642 58.297 56.400 0.425 0.000 0.799 177 E CB -0.200 29.672 29.700 0.287 0.000 0.748 177 E HN 0.639 nan 8.360 nan 0.000 0.449 178 W N 0.954 122.332 121.300 0.130 0.000 2.333 178 W HA -0.144 4.516 4.660 -0.000 0.000 0.316 178 W C 2.098 178.668 176.519 0.085 0.000 1.215 178 W CA 0.812 58.206 57.345 0.082 0.000 1.278 178 W CB -1.085 28.397 29.460 0.037 0.000 1.154 178 W HN 0.109 nan 8.180 nan 0.000 0.486 179 L N 0.308 121.731 121.223 0.334 0.000 2.291 179 L HA -0.108 4.232 4.340 -0.000 0.000 0.214 179 L C 1.241 178.222 176.870 0.186 0.000 1.120 179 L CA 0.908 55.868 54.840 0.201 0.000 0.799 179 L CB -0.709 41.428 42.059 0.130 0.000 0.925 179 L HN -0.090 nan 8.230 nan 0.000 0.446 180 K N 0.702 121.266 120.400 0.273 0.000 3.016 180 K HA -0.225 4.095 4.320 -0.000 0.000 0.262 180 K C -0.268 176.457 176.600 0.208 0.000 1.043 180 K CA 0.844 57.352 56.287 0.368 0.000 0.761 180 K CB -1.728 30.933 32.500 0.269 0.000 1.230 180 K HN 0.383 nan 8.250 nan 0.000 0.485 181 D N 0.170 120.580 120.400 0.017 0.000 2.454 181 D HA 0.254 4.894 4.640 -0.000 0.000 0.247 181 D C -1.733 174.365 176.300 -0.336 0.000 1.129 181 D CA -1.930 51.992 54.000 -0.131 0.000 0.877 181 D CB 1.260 42.034 40.800 -0.044 0.000 1.082 181 D HN -0.073 nan 8.370 nan 0.000 0.537 182 P HA 0.043 nan 4.420 nan 0.000 0.267 182 P C 1.023 178.139 177.300 -0.307 0.000 1.289 182 P CA 0.014 62.740 63.100 -0.624 0.000 0.866 182 P CB 0.323 31.314 31.700 -1.182 0.000 1.309 183 S N 1.666 117.236 115.700 -0.215 0.000 2.413 183 S HA -0.265 4.205 4.470 -0.000 0.000 0.237 183 S C 1.747 176.293 174.600 -0.090 0.000 1.044 183 S CA 1.668 59.792 58.200 -0.127 0.000 1.024 183 S CB -1.276 61.872 63.200 -0.087 0.000 0.829 183 S HN 0.473 nan 8.310 nan 0.000 0.475 184 Q N -0.645 119.107 119.800 -0.079 0.000 2.247 184 Q HA 0.334 4.674 4.340 -0.000 0.000 0.211 184 Q C 1.155 177.167 176.000 0.020 0.000 0.861 184 Q CA -0.294 55.489 55.803 -0.034 0.000 0.949 184 Q CB 0.153 28.867 28.738 -0.039 0.000 1.115 184 Q HN 0.308 nan 8.270 nan 0.000 0.507 185 E N 1.980 122.184 120.200 0.006 0.000 2.015 185 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 185 E C 2.050 178.715 176.600 0.109 0.000 0.991 185 E CA 0.960 57.432 56.400 0.120 0.000 0.802 185 E CB -0.247 29.501 29.700 0.079 0.000 0.759 185 E HN 0.389 nan 8.360 nan 0.000 0.447 186 L N 0.807 122.014 121.223 -0.027 0.000 2.081 186 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 186 L C 2.631 179.424 176.870 -0.130 0.000 1.080 186 L CA 1.519 56.288 54.840 -0.119 0.000 0.754 186 L CB -0.419 41.532 42.059 -0.179 0.000 0.893 186 L HN 0.211 nan 8.230 nan 0.000 0.433 187 E N -0.033 120.135 120.200 -0.053 0.000 2.107 187 E HA -0.235 4.115 4.350 -0.000 0.000 0.191 187 E C 2.145 178.752 176.600 0.011 0.000 0.982 187 E CA 0.819 57.197 56.400 -0.037 0.000 0.809 187 E CB -0.063 29.634 29.700 -0.006 0.000 0.756 187 E HN 0.356 nan 8.360 nan 0.000 0.459 188 F N 1.491 121.405 119.950 -0.060 0.000 2.102 188 F HA -0.160 4.367 4.527 -0.000 0.000 0.298 188 F C 1.849 177.632 175.800 -0.028 0.000 1.105 188 F CA 1.497 59.469 58.000 -0.046 0.000 1.239 188 F CB -0.276 38.698 39.000 -0.043 0.000 0.991 188 F HN 0.002 nan 8.300 nan 0.000 0.474 189 I N 0.393 120.851 120.570 -0.187 0.000 2.226 189 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 189 I C 2.693 178.621 176.117 -0.315 0.000 1.100 189 I CA 1.175 62.306 61.300 -0.282 0.000 1.374 189 I CB -0.984 36.952 38.000 -0.108 0.000 1.057 189 I HN 0.259 nan 8.210 nan 0.000 0.413 190 A N 0.533 123.207 122.820 -0.243 0.000 1.978 190 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 190 A C 1.921 179.435 177.584 -0.117 0.000 1.170 190 A CA 2.046 53.996 52.037 -0.144 0.000 0.636 190 A CB -0.514 18.418 19.000 -0.114 0.000 0.810 190 A HN 0.372 nan 8.150 nan 0.000 0.448 191 D N 0.044 120.342 120.400 -0.170 0.000 2.123 191 D HA -0.090 4.550 4.640 -0.000 0.000 0.200 191 D C 1.924 178.109 176.300 -0.191 0.000 0.976 191 D CA 0.884 54.795 54.000 -0.148 0.000 0.831 191 D CB -0.289 40.433 40.800 -0.130 0.000 0.974 191 D HN 0.331 nan 8.370 nan 0.000 0.469 192 I N 1.117 121.489 120.570 -0.330 0.000 2.226 192 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 192 I C 2.411 178.434 176.117 -0.157 0.000 1.100 192 I CA 0.718 61.861 61.300 -0.261 0.000 1.374 192 I CB -0.899 36.915 38.000 -0.312 0.000 1.057 192 I HN 0.051 nan 8.210 nan 0.000 0.413 193 L N 0.441 121.546 121.223 -0.196 0.000 2.450 193 L HA -0.163 4.177 4.340 -0.000 0.000 0.224 193 L C 2.075 178.911 176.870 -0.058 0.000 1.149 193 L CA 0.579 55.323 54.840 -0.160 0.000 0.816 193 L CB -0.583 41.328 42.059 -0.246 0.000 0.932 193 L HN 0.344 nan 8.230 nan 0.000 0.449 194 N N 0.449 119.116 118.700 -0.056 0.000 2.376 194 N HA -0.134 4.606 4.740 -0.000 0.000 0.177 194 N C 1.668 177.172 175.510 -0.010 0.000 1.024 194 N CA 0.834 53.872 53.050 -0.021 0.000 0.893 194 N CB 0.242 38.716 38.487 -0.022 0.000 0.980 194 N HN 0.608 nan 8.380 nan 0.000 0.439 195 Q N -0.677 119.111 119.800 -0.020 0.000 2.360 195 Q HA 0.114 4.454 4.340 -0.000 0.000 0.202 195 Q C -0.741 175.268 176.000 0.016 0.000 0.915 195 Q CA 0.379 56.181 55.803 -0.002 0.000 0.943 195 Q CB 0.593 29.325 28.738 -0.009 0.000 1.064 195 Q HN -0.113 nan 8.270 nan 0.000 0.511 196 D N -0.353 120.059 120.400 0.019 0.000 2.349 196 D HA 0.176 4.816 4.640 -0.000 0.000 0.224 196 D C -0.379 175.960 176.300 0.066 0.000 1.323 196 D CA 0.025 54.054 54.000 0.049 0.000 0.917 196 D CB 0.760 41.596 40.800 0.059 0.000 1.524 196 D HN 0.078 nan 8.370 nan 0.000 0.505 197 A N 3.168 126.047 122.820 0.100 0.000 2.248 197 A HA -0.051 4.269 4.320 -0.000 0.000 0.210 197 A C 1.357 179.166 177.584 0.376 0.000 1.174 197 A CA 0.877 53.023 52.037 0.181 0.000 0.750 197 A CB 0.031 19.129 19.000 0.163 0.000 0.780 197 A HN 0.417 nan 8.150 nan 0.000 0.478 198 K N -0.273 120.297 120.400 0.284 0.000 2.447 198 K HA 0.081 4.401 4.320 -0.000 0.000 0.205 198 K C 0.070 176.856 176.600 0.308 0.000 1.059 198 K CA -0.425 56.061 56.287 0.332 0.000 1.065 198 K CB 0.264 32.876 32.500 0.187 0.000 0.885 198 K HN 0.279 nan 8.250 nan 0.000 0.545 199 N N 1.552 120.378 118.700 0.211 0.000 2.394 199 N HA -0.136 4.604 4.740 -0.000 0.000 0.277 199 N C 0.496 176.085 175.510 0.132 0.000 1.346 199 N CA 0.489 53.619 53.050 0.134 0.000 0.910 199 N CB 0.176 38.690 38.487 0.045 0.000 1.201 199 N HN 0.185 nan 8.380 nan 0.000 0.488 200 Y N 4.603 124.889 120.300 -0.024 0.000 2.207 200 Y HA -0.251 4.299 4.550 -0.000 0.000 0.287 200 Y C 2.064 177.781 175.900 -0.305 0.000 1.156 200 Y CA 1.739 59.769 58.100 -0.117 0.000 1.182 200 Y CB 0.037 38.360 38.460 -0.228 0.000 0.979 200 Y HN 0.715 nan 8.280 nan 0.000 0.521 201 H N -1.290 117.625 119.070 -0.258 0.000 2.353 201 H HA -0.145 4.411 4.556 -0.000 0.000 0.300 201 H C 2.339 176.984 175.328 -1.138 0.000 1.090 201 H CA 1.242 56.819 56.048 -0.785 0.000 1.327 201 H CB -0.650 28.362 29.762 -1.250 0.000 1.383 201 H HN 0.483 nan 8.280 nan 0.000 0.508 202 A N 0.951 123.275 122.820 -0.827 0.000 1.858 202 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 202 A C 2.307 179.594 177.584 -0.496 0.000 1.190 202 A CA 1.379 52.959 52.037 -0.761 0.000 0.617 202 A CB -1.250 17.454 19.000 -0.495 0.000 0.827 202 A HN 0.447 nan 8.150 nan 0.000 0.443 203 W N -0.364 120.749 121.300 -0.311 0.000 2.363 203 W HA -0.136 4.524 4.660 -0.000 0.000 0.296 203 W C 2.659 178.982 176.519 -0.327 0.000 1.212 203 W CA 1.397 58.568 57.345 -0.290 0.000 1.260 203 W CB -0.141 29.107 29.460 -0.352 0.000 1.131 203 W HN 0.486 nan 8.180 nan 0.000 0.530 204 Q N -0.514 119.182 119.800 -0.174 0.000 2.046 204 Q HA -0.284 4.056 4.340 -0.000 0.000 0.200 204 Q C 2.094 178.090 176.000 -0.005 0.000 0.975 204 Q CA 1.982 57.703 55.803 -0.135 0.000 0.836 204 Q CB -0.354 28.312 28.738 -0.119 0.000 0.896 204 Q HN 0.371 nan 8.270 nan 0.000 0.428 205 H N 0.034 119.026 119.070 -0.130 0.000 2.353 205 H HA -0.069 4.487 4.556 -0.000 0.000 0.300 205 H C 2.085 177.515 175.328 0.171 0.000 1.090 205 H CA 1.977 58.069 56.048 0.074 0.000 1.327 205 H CB 0.116 29.918 29.762 0.066 0.000 1.383 205 H HN 0.097 nan 8.280 nan 0.000 0.508 206 R N 0.057 120.589 120.500 0.054 0.000 2.073 206 R HA -0.148 4.192 4.340 -0.000 0.000 0.234 206 R C 2.306 178.596 176.300 -0.016 0.000 1.134 206 R CA 1.917 58.017 56.100 0.000 0.000 0.952 206 R CB -0.026 30.242 30.300 -0.052 0.000 0.850 206 R HN 0.515 nan 8.270 nan 0.000 0.433 207 Q N -1.048 118.715 119.800 -0.062 0.000 2.124 207 Q HA -0.226 4.114 4.340 -0.000 0.000 0.202 207 Q C 1.712 177.734 176.000 0.036 0.000 0.977 207 Q CA 1.632 57.328 55.803 -0.180 0.000 0.850 207 Q CB -0.226 28.154 28.738 -0.597 0.000 0.901 207 Q HN 0.477 nan 8.270 nan 0.000 0.429 208 W N 0.835 122.080 121.300 -0.092 0.000 2.355 208 W HA -0.213 4.447 4.660 -0.000 0.000 0.309 208 W C 1.837 178.338 176.519 -0.030 0.000 1.206 208 W CA 1.385 58.703 57.345 -0.045 0.000 1.284 208 W CB -0.460 28.953 29.460 -0.079 0.000 1.145 208 W HN -0.183 nan 8.180 nan 0.000 0.502 209 V N 1.573 121.347 119.914 -0.233 0.000 2.233 209 V HA -0.360 3.760 4.120 -0.000 0.000 0.247 209 V C 2.345 178.254 176.094 -0.308 0.000 1.050 209 V CA 2.400 64.463 62.300 -0.394 0.000 1.010 209 V CB -1.110 30.599 31.823 -0.189 0.000 0.637 209 V HN 0.243 nan 8.190 nan 0.000 0.444 210 I N -0.437 119.958 120.570 -0.290 0.000 2.151 210 I HA -0.373 3.797 4.170 -0.000 0.000 0.243 210 I C 2.662 178.360 176.117 -0.697 0.000 1.080 210 I CA 2.162 63.157 61.300 -0.508 0.000 1.339 210 I CB -0.350 37.342 38.000 -0.513 0.000 1.039 210 I HN 0.393 nan 8.210 nan 0.000 0.409 211 Q N 0.683 120.238 119.800 -0.408 0.000 2.046 211 Q HA -0.262 4.078 4.340 -0.000 0.000 0.200 211 Q C 2.091 177.966 176.000 -0.209 0.000 0.975 211 Q CA 1.664 57.375 55.803 -0.153 0.000 0.836 211 Q CB 0.021 28.844 28.738 0.142 0.000 0.896 211 Q HN 0.263 nan 8.270 nan 0.000 0.428 212 E N -0.602 119.330 120.200 -0.447 0.000 2.110 212 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 212 E C 0.339 176.479 176.600 -0.766 0.000 0.988 212 E CA 1.213 57.207 56.400 -0.678 0.000 0.804 212 E CB 0.038 29.009 29.700 -1.216 0.000 0.745 212 E HN 0.422 nan 8.360 nan 0.000 0.458 213 F N -0.580 119.149 119.950 -0.368 0.000 2.698 213 F HA 0.386 4.913 4.527 -0.000 0.000 0.304 213 F C 0.295 175.977 175.800 -0.197 0.000 1.108 213 F CA -0.319 57.534 58.000 -0.245 0.000 1.263 213 F CB 0.133 38.982 39.000 -0.252 0.000 1.013 213 F HN -0.203 nan 8.300 nan 0.000 0.532 214 R N 1.785 122.224 120.500 -0.101 0.000 3.188 214 R HA -0.193 4.147 4.340 -0.000 0.000 0.247 214 R C -1.176 175.036 176.300 -0.147 0.000 0.918 214 R CA 0.180 56.251 56.100 -0.050 0.000 0.629 214 R CB -1.535 28.851 30.300 0.142 0.000 1.087 214 R HN 0.450 nan 8.270 nan 0.000 0.462 215 L N 1.368 122.333 121.223 -0.429 0.000 2.956 215 L HA 0.199 4.539 4.340 -0.000 0.000 0.232 215 L C 0.678 177.355 176.870 -0.322 0.000 1.291 215 L CA -0.551 54.124 54.840 -0.275 0.000 1.122 215 L CB -0.016 41.907 42.059 -0.228 0.000 1.461 215 L HN 0.406 nan 8.230 nan 0.000 0.470 216 W N -0.442 120.840 121.300 -0.031 0.000 2.576 216 W HA -0.031 4.629 4.660 0.000 0.000 0.270 216 W C 1.902 178.399 176.519 -0.038 0.000 1.255 216 W CA -0.079 57.237 57.345 -0.048 0.000 1.314 216 W CB -0.086 29.317 29.460 -0.094 0.000 1.101 216 W HN 0.334 nan 8.180 nan 0.000 0.595 217 D N 0.931 121.433 120.400 0.170 0.000 2.248 217 D HA -0.253 4.387 4.640 -0.000 0.000 0.191 217 D C 0.912 177.249 176.300 0.062 0.000 1.013 217 D CA 1.869 55.922 54.000 0.089 0.000 0.883 217 D CB -0.601 40.231 40.800 0.053 0.000 0.915 217 D HN 0.328 nan 8.370 nan 0.000 0.448 218 N N -0.731 118.001 118.700 0.052 0.000 2.171 218 N HA 0.009 4.749 4.740 -0.000 0.000 0.212 218 N C 1.171 176.734 175.510 0.088 0.000 1.184 218 N CA -0.034 53.047 53.050 0.050 0.000 0.888 218 N CB 0.602 39.104 38.487 0.024 0.000 1.038 218 N HN 0.020 nan 8.380 nan 0.000 0.517 219 E N 0.878 121.143 120.200 0.109 0.000 2.077 219 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 219 E C 1.560 178.271 176.600 0.185 0.000 0.989 219 E CA 0.703 57.211 56.400 0.179 0.000 0.800 219 E CB -0.153 29.671 29.700 0.207 0.000 0.746 219 E HN 0.195 nan 8.360 nan 0.000 0.452 220 L N 0.903 122.190 121.223 0.106 0.000 2.127 220 L HA -0.164 4.176 4.340 -0.000 0.000 0.211 220 L C 2.274 179.141 176.870 -0.005 0.000 1.089 220 L CA 1.910 56.763 54.840 0.021 0.000 0.757 220 L CB -0.540 41.498 42.059 -0.035 0.000 0.899 220 L HN 0.275 nan 8.230 nan 0.000 0.434 221 Q N -2.094 117.730 119.800 0.039 0.000 2.083 221 Q HA -0.255 4.085 4.340 -0.000 0.000 0.198 221 Q C 2.231 178.273 176.000 0.069 0.000 0.969 221 Q CA 1.498 57.320 55.803 0.032 0.000 0.838 221 Q CB -0.329 28.436 28.738 0.046 0.000 0.900 221 Q HN 0.611 nan 8.270 nan 0.000 0.436 222 Y N 0.596 120.899 120.300 0.004 0.000 2.181 222 Y HA -0.222 4.328 4.550 -0.000 0.000 0.288 222 Y C 1.966 177.880 175.900 0.025 0.000 1.146 222 Y CA 1.382 59.495 58.100 0.022 0.000 1.164 222 Y CB -0.370 38.118 38.460 0.046 0.000 0.982 222 Y HN -0.065 nan 8.280 nan 0.000 0.515 223 V N 0.502 120.402 119.914 -0.022 0.000 2.295 223 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 223 V C 2.239 178.202 176.094 -0.219 0.000 1.049 223 V CA 2.296 64.506 62.300 -0.149 0.000 1.024 223 V CB -0.643 31.115 31.823 -0.109 0.000 0.648 223 V HN 0.410 nan 8.190 nan 0.000 0.447 224 D N -0.724 119.578 120.400 -0.163 0.000 2.149 224 D HA -0.240 4.400 4.640 -0.000 0.000 0.198 224 D C 2.188 178.429 176.300 -0.099 0.000 0.990 224 D CA 1.770 55.699 54.000 -0.118 0.000 0.839 224 D CB -0.015 40.737 40.800 -0.080 0.000 0.948 224 D HN 0.574 nan 8.370 nan 0.000 0.460 225 Q N 0.494 120.223 119.800 -0.118 0.000 2.016 225 Q HA -0.130 4.209 4.340 -0.000 0.000 0.200 225 Q C 2.560 178.467 176.000 -0.155 0.000 0.978 225 Q CA 0.800 56.535 55.803 -0.112 0.000 0.833 225 Q CB -0.143 28.536 28.738 -0.098 0.000 0.895 225 Q HN 0.295 nan 8.270 nan 0.000 0.427 226 L N 0.606 121.671 121.223 -0.264 0.000 2.093 226 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 226 L C 2.525 179.303 176.870 -0.152 0.000 1.085 226 L CA 0.655 55.361 54.840 -0.223 0.000 0.755 226 L CB -0.309 41.577 42.059 -0.288 0.000 0.904 226 L HN 0.331 nan 8.230 nan 0.000 0.435 227 L N -0.354 120.754 121.223 -0.193 0.000 2.191 227 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 227 L C 2.507 179.325 176.870 -0.088 0.000 1.103 227 L CA 1.184 55.911 54.840 -0.189 0.000 0.769 227 L CB -0.294 41.582 42.059 -0.305 0.000 0.908 227 L HN 0.272 nan 8.230 nan 0.000 0.438 228 K N -0.228 120.129 120.400 -0.071 0.000 2.167 228 K HA -0.119 4.201 4.320 -0.000 0.000 0.203 228 K C 1.824 178.410 176.600 -0.023 0.000 1.052 228 K CA 0.902 57.167 56.287 -0.036 0.000 0.956 228 K CB 0.053 32.536 32.500 -0.029 0.000 0.735 228 K HN 0.370 nan 8.250 nan 0.000 0.451 229 E N 0.499 120.680 120.200 -0.032 0.000 2.152 229 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 229 E C -0.061 176.542 176.600 0.005 0.000 0.983 229 E CA 0.745 57.137 56.400 -0.014 0.000 0.818 229 E CB 0.221 29.909 29.700 -0.021 0.000 0.758 229 E HN 0.101 nan 8.360 nan 0.000 0.467 230 D N -0.625 119.778 120.400 0.006 0.000 2.362 230 D HA -0.034 4.606 4.640 -0.000 0.000 0.228 230 D C -0.113 176.220 176.300 0.056 0.000 1.326 230 D CA -0.173 53.849 54.000 0.037 0.000 0.927 230 D CB 0.939 41.767 40.800 0.046 0.000 1.501 230 D HN -0.123 nan 8.370 nan 0.000 0.519 231 V N 4.399 124.362 119.914 0.081 0.000 3.241 231 V HA -0.006 4.114 4.120 -0.000 0.000 0.269 231 V C 1.621 177.893 176.094 0.296 0.000 1.151 231 V CA 1.484 63.886 62.300 0.171 0.000 1.158 231 V CB -0.372 31.542 31.823 0.152 0.000 0.764 231 V HN 0.437 nan 8.190 nan 0.000 0.508 232 R N 0.205 120.813 120.500 0.180 0.000 2.334 232 R HA 0.134 4.474 4.340 -0.000 0.000 0.216 232 R C 0.732 177.124 176.300 0.155 0.000 0.905 232 R CA -0.179 56.013 56.100 0.153 0.000 1.064 232 R CB -0.098 30.262 30.300 0.101 0.000 1.046 232 R HN 0.370 nan 8.270 nan 0.000 0.508 233 N N 1.802 120.599 118.700 0.160 0.000 2.400 233 N HA -0.074 4.666 4.740 -0.000 0.000 0.267 233 N C 0.452 176.050 175.510 0.146 0.000 1.208 233 N CA 0.275 53.392 53.050 0.112 0.000 0.951 233 N CB 0.536 39.062 38.487 0.066 0.000 1.227 233 N HN 0.040 nan 8.380 nan 0.000 0.488 234 N N 1.864 120.624 118.700 0.101 0.000 2.272 234 N HA -0.106 4.634 4.740 -0.000 0.000 0.185 234 N C 1.086 176.573 175.510 -0.039 0.000 1.014 234 N CA 1.250 54.347 53.050 0.080 0.000 0.870 234 N CB 0.257 38.754 38.487 0.017 0.000 0.975 234 N HN 0.373 nan 8.380 nan 0.000 0.433 235 S N -1.093 114.487 115.700 -0.199 0.000 2.383 235 S HA -0.046 4.424 4.470 -0.000 0.000 0.227 235 S C 1.931 176.032 174.600 -0.831 0.000 1.026 235 S CA 0.887 58.722 58.200 -0.607 0.000 0.981 235 S CB -0.139 62.550 63.200 -0.850 0.000 0.818 235 S HN 0.185 nan 8.310 nan 0.000 0.472 236 V N -0.123 119.466 119.914 -0.542 0.000 2.453 236 V HA -0.127 3.993 4.120 -0.000 0.000 0.247 236 V C 1.841 177.697 176.094 -0.395 0.000 1.048 236 V CA 1.246 63.248 62.300 -0.495 0.000 1.049 236 V CB -0.799 30.834 31.823 -0.316 0.000 0.672 236 V HN 0.559 nan 8.190 nan 0.000 0.457 237 W N 0.652 121.805 121.300 -0.246 0.000 2.363 237 W HA -0.157 4.503 4.660 -0.000 0.000 0.296 237 W C 2.518 178.958 176.519 -0.131 0.000 1.212 237 W CA 1.772 58.982 57.345 -0.224 0.000 1.260 237 W CB -0.529 28.824 29.460 -0.178 0.000 1.131 237 W HN 0.304 nan 8.180 nan 0.000 0.530 238 N N 0.041 118.769 118.700 0.048 0.000 2.142 238 N HA -0.238 4.502 4.740 -0.000 0.000 0.186 238 N C 1.736 177.299 175.510 0.087 0.000 1.023 238 N CA 1.643 54.728 53.050 0.058 0.000 0.852 238 N CB -0.328 38.107 38.487 -0.088 0.000 0.998 238 N HN -0.006 nan 8.380 nan 0.000 0.424 239 Q N 0.814 120.549 119.800 -0.109 0.000 2.084 239 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 239 Q C 2.082 178.216 176.000 0.224 0.000 0.978 239 Q CA 1.449 57.284 55.803 0.054 0.000 0.844 239 Q CB -0.250 28.431 28.738 -0.094 0.000 0.898 239 Q HN 0.337 nan 8.270 nan 0.000 0.426 240 R N -0.999 119.536 120.500 0.057 0.000 2.083 240 R HA -0.215 4.125 4.340 -0.000 0.000 0.237 240 R C 2.388 178.842 176.300 0.257 0.000 1.137 240 R CA 1.726 57.848 56.100 0.036 0.000 0.951 240 R CB -0.521 29.630 30.300 -0.248 0.000 0.851 240 R HN 0.510 nan 8.270 nan 0.000 0.434 241 H N -0.339 118.946 119.070 0.359 0.000 2.421 241 H HA -0.180 4.376 4.556 -0.000 0.000 0.298 241 H C 1.824 177.384 175.328 0.387 0.000 1.087 241 H CA 1.831 58.194 56.048 0.525 0.000 1.330 241 H CB -0.211 29.860 29.762 0.516 0.000 1.388 241 H HN 0.253 nan 8.280 nan 0.000 0.526 242 F N 1.185 121.329 119.950 0.324 0.000 2.075 242 F HA -0.201 4.326 4.527 -0.000 0.000 0.297 242 F C 2.371 178.306 175.800 0.225 0.000 1.113 242 F CA 1.575 59.742 58.000 0.278 0.000 1.218 242 F CB -0.893 38.264 39.000 0.262 0.000 0.984 242 F HN -0.045 nan 8.300 nan 0.000 0.472 243 V N 1.257 121.235 119.914 0.106 0.000 2.220 243 V HA -0.337 3.783 4.120 -0.000 0.000 0.246 243 V C 2.549 178.495 176.094 -0.246 0.000 1.049 243 V CA 2.385 64.677 62.300 -0.014 0.000 1.003 243 V CB -0.769 31.136 31.823 0.138 0.000 0.634 243 V HN 0.405 nan 8.190 nan 0.000 0.444 244 I N 1.200 121.650 120.570 -0.200 0.000 2.118 244 I HA -0.277 3.893 4.170 -0.000 0.000 0.241 244 I C 2.650 178.481 176.117 -0.477 0.000 1.070 244 I CA 2.119 63.186 61.300 -0.389 0.000 1.327 244 I CB -0.621 37.072 38.000 -0.511 0.000 1.034 244 I HN 0.512 nan 8.210 nan 0.000 0.405 245 S N 0.330 115.811 115.700 -0.366 0.000 2.469 245 S HA -0.101 4.369 4.470 -0.000 0.000 0.238 245 S C 1.499 175.907 174.600 -0.320 0.000 0.998 245 S CA 0.956 58.999 58.200 -0.262 0.000 0.957 245 S CB -0.400 62.708 63.200 -0.154 0.000 0.764 245 S HN 0.448 nan 8.310 nan 0.000 0.514 246 N N 1.118 119.505 118.700 -0.522 0.000 2.280 246 N HA 0.115 4.855 4.740 -0.000 0.000 0.192 246 N C 1.166 176.119 175.510 -0.928 0.000 1.109 246 N CA 1.100 53.683 53.050 -0.778 0.000 0.855 246 N CB 0.758 38.479 38.487 -1.277 0.000 0.974 246 N HN 0.819 nan 8.380 nan 0.000 0.482 247 T N -2.761 111.378 114.554 -0.692 0.000 2.995 247 T HA -0.008 4.342 4.350 -0.000 0.000 0.170 247 T C 1.938 176.416 174.700 -0.370 0.000 0.844 247 T CA 0.894 62.657 62.100 -0.562 0.000 1.137 247 T CB -0.715 67.870 68.868 -0.473 0.000 2.193 247 T HN 0.006 nan 8.240 nan 0.000 0.384 248 T N -0.289 114.070 114.554 -0.324 0.000 2.867 248 T HA 0.392 4.742 4.350 -0.000 0.000 0.268 248 T C 1.518 176.062 174.700 -0.260 0.000 1.057 248 T CA 1.092 63.036 62.100 -0.260 0.000 1.136 248 T CB -1.402 67.319 68.868 -0.246 0.000 0.874 248 T HN 1.759 nan 8.240 nan 0.000 0.466 249 G N 0.302 108.897 108.800 -0.342 0.000 2.796 249 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.571 249 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.571 249 G C -0.229 174.463 174.900 -0.347 0.000 1.370 249 G CA -0.136 44.806 45.100 -0.264 0.000 0.856 249 G HN 0.377 nan 8.290 nan 0.000 0.538 250 Y N 0.036 120.278 120.300 -0.095 0.000 2.481 250 Y HA 0.350 4.900 4.550 -0.000 0.000 0.247 250 Y C 2.681 178.559 175.900 -0.036 0.000 1.151 250 Y CA 0.859 58.918 58.100 -0.069 0.000 1.238 250 Y CB 0.960 39.377 38.460 -0.071 0.000 1.179 250 Y HN 0.420 nan 8.280 nan 0.000 0.524 251 S N -0.465 115.283 115.700 0.080 0.000 2.453 251 S HA -0.145 4.325 4.470 -0.000 0.000 0.231 251 S C 0.468 175.088 174.600 0.033 0.000 1.005 251 S CA 0.673 58.907 58.200 0.057 0.000 0.949 251 S CB -0.327 62.891 63.200 0.029 0.000 0.774 251 S HN 0.424 nan 8.310 nan 0.000 0.510 252 D N 1.196 121.596 120.400 -0.000 0.000 2.348 252 D HA 0.109 4.749 4.640 -0.000 0.000 0.259 252 D C 1.065 177.373 176.300 0.013 0.000 1.296 252 D CA -0.039 53.954 54.000 -0.010 0.000 0.931 252 D CB 0.402 41.173 40.800 -0.047 0.000 1.067 252 D HN 0.030 nan 8.370 nan 0.000 0.503 253 R N 3.022 123.541 120.500 0.032 0.000 2.185 253 R HA -0.223 4.117 4.340 -0.000 0.000 0.247 253 R C 1.886 178.207 176.300 0.035 0.000 1.159 253 R CA 1.332 57.463 56.100 0.051 0.000 0.988 253 R CB -0.138 30.197 30.300 0.058 0.000 0.871 253 R HN 0.547 nan 8.270 nan 0.000 0.458 254 A N 0.296 123.124 122.820 0.013 0.000 1.898 254 A HA -0.082 4.238 4.320 -0.000 0.000 0.216 254 A C 2.281 179.864 177.584 -0.002 0.000 1.181 254 A CA 1.186 53.226 52.037 0.004 0.000 0.620 254 A CB -0.230 18.764 19.000 -0.009 0.000 0.819 254 A HN 0.117 nan 8.150 nan 0.000 0.442 255 V N -0.318 119.584 119.914 -0.020 0.000 2.323 255 V HA -0.180 3.940 4.120 -0.000 0.000 0.244 255 V C 2.448 178.553 176.094 0.018 0.000 1.041 255 V CA 1.712 63.985 62.300 -0.044 0.000 1.025 255 V CB -0.821 30.925 31.823 -0.128 0.000 0.656 255 V HN 0.552 nan 8.190 nan 0.000 0.451 256 L N 0.587 121.847 121.223 0.062 0.000 2.012 256 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 256 L C 2.478 179.386 176.870 0.063 0.000 1.073 256 L CA 2.420 57.329 54.840 0.116 0.000 0.748 256 L CB -0.765 41.350 42.059 0.094 0.000 0.891 256 L HN 0.479 nan 8.230 nan 0.000 0.431 257 E N -0.656 119.569 120.200 0.042 0.000 2.077 257 E HA -0.302 4.048 4.350 -0.000 0.000 0.193 257 E C 2.447 179.074 176.600 0.046 0.000 0.989 257 E CA 1.252 57.670 56.400 0.030 0.000 0.800 257 E CB -0.231 29.488 29.700 0.031 0.000 0.746 257 E HN 0.480 nan 8.360 nan 0.000 0.452 258 R N 0.283 120.812 120.500 0.048 0.000 2.083 258 R HA -0.170 4.170 4.340 -0.000 0.000 0.237 258 R C 2.066 178.440 176.300 0.123 0.000 1.137 258 R CA 1.634 57.771 56.100 0.061 0.000 0.951 258 R CB -0.050 30.262 30.300 0.020 0.000 0.851 258 R HN 0.134 nan 8.270 nan 0.000 0.434 259 E N 0.194 120.481 120.200 0.145 0.000 2.047 259 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 259 E C 2.104 178.878 176.600 0.289 0.000 0.987 259 E CA 1.121 57.687 56.400 0.277 0.000 0.799 259 E CB -0.325 29.595 29.700 0.367 0.000 0.752 259 E HN 0.188 nan 8.360 nan 0.000 0.449 260 V N 1.112 121.107 119.914 0.134 0.000 2.343 260 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 260 V C 2.530 178.646 176.094 0.038 0.000 1.051 260 V CA 1.876 64.200 62.300 0.040 0.000 1.036 260 V CB -0.439 31.345 31.823 -0.066 0.000 0.654 260 V HN 0.201 nan 8.190 nan 0.000 0.451 261 Q N -0.863 118.973 119.800 0.059 0.000 2.079 261 Q HA -0.225 4.115 4.340 -0.000 0.000 0.200 261 Q C 2.074 178.116 176.000 0.069 0.000 0.974 261 Q CA 2.048 57.873 55.803 0.037 0.000 0.840 261 Q CB -0.538 28.227 28.738 0.045 0.000 0.898 261 Q HN 0.748 nan 8.270 nan 0.000 0.430 262 Y N 0.107 120.426 120.300 0.032 0.000 2.165 262 Y HA -0.253 4.297 4.550 -0.000 0.000 0.286 262 Y C 2.057 178.003 175.900 0.077 0.000 1.155 262 Y CA 2.197 60.324 58.100 0.045 0.000 1.164 262 Y CB -0.455 38.043 38.460 0.062 0.000 0.978 262 Y HN 0.118 nan 8.280 nan 0.000 0.513 263 T N 1.135 115.803 114.554 0.190 0.000 2.737 263 T HA -0.156 4.194 4.350 -0.000 0.000 0.265 263 T C 2.032 176.629 174.700 -0.171 0.000 1.038 263 T CA 1.634 63.800 62.100 0.110 0.000 1.144 263 T CB -0.580 68.426 68.868 0.230 0.000 0.866 263 T HN 0.312 nan 8.240 nan 0.000 0.434 264 L N 0.862 121.970 121.223 -0.193 0.000 2.127 264 L HA -0.117 4.223 4.340 -0.000 0.000 0.211 264 L C 2.885 179.613 176.870 -0.236 0.000 1.089 264 L CA 1.063 55.737 54.840 -0.276 0.000 0.757 264 L CB -0.463 41.465 42.059 -0.218 0.000 0.899 264 L HN 0.162 nan 8.230 nan 0.000 0.434 265 E N -0.389 119.694 120.200 -0.195 0.000 2.072 265 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 265 E C 2.262 178.747 176.600 -0.192 0.000 0.985 265 E CA 1.103 57.393 56.400 -0.183 0.000 0.801 265 E CB -0.114 29.478 29.700 -0.180 0.000 0.750 265 E HN 0.351 nan 8.360 nan 0.000 0.452 266 M N 0.096 119.552 119.600 -0.240 0.000 2.175 266 M HA -0.056 4.424 4.480 -0.000 0.000 0.264 266 M C 2.427 178.658 176.300 -0.115 0.000 1.063 266 M CA 0.934 56.143 55.300 -0.152 0.000 1.119 266 M CB -0.841 31.734 32.600 -0.041 0.000 1.377 266 M HN 0.082 nan 8.290 nan 0.000 0.415 267 I N 0.027 120.465 120.570 -0.220 0.000 2.226 267 I HA -0.325 3.845 4.170 -0.000 0.000 0.245 267 I C 2.254 178.337 176.117 -0.057 0.000 1.100 267 I CA 1.294 62.448 61.300 -0.243 0.000 1.374 267 I CB -0.374 37.290 38.000 -0.560 0.000 1.057 267 I HN 0.323 nan 8.210 nan 0.000 0.413 268 K N 0.304 120.639 120.400 -0.108 0.000 2.147 268 K HA -0.170 4.150 4.320 -0.000 0.000 0.205 268 K C 1.957 178.641 176.600 0.139 0.000 1.049 268 K CA 1.175 57.438 56.287 -0.040 0.000 0.936 268 K CB -0.108 32.289 32.500 -0.172 0.000 0.722 268 K HN 0.126 nan 8.250 nan 0.000 0.446 269 L N -0.108 121.145 121.223 0.051 0.000 2.109 269 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 269 L C 0.565 177.489 176.870 0.090 0.000 1.086 269 L CA 1.221 56.098 54.840 0.062 0.000 0.760 269 L CB 0.266 42.334 42.059 0.015 0.000 0.910 269 L HN -0.144 nan 8.230 nan 0.000 0.437 270 V N 0.724 120.697 119.914 0.098 0.000 2.558 270 V HA 0.201 4.321 4.120 -0.000 0.000 0.261 270 V C -1.573 174.628 176.094 0.178 0.000 0.958 270 V CA -0.785 61.592 62.300 0.129 0.000 0.852 270 V CB 1.366 33.253 31.823 0.108 0.000 1.067 270 V HN 0.028 nan 8.190 nan 0.000 0.468 271 P HA -0.179 nan 4.420 nan 0.000 0.217 271 P C 0.539 178.130 177.300 0.485 0.000 1.148 271 P CA 1.225 64.553 63.100 0.380 0.000 0.828 271 P CB 0.301 32.227 31.700 0.376 0.000 0.783 272 H N 0.267 119.521 119.070 0.306 0.000 2.820 272 H HA 0.395 4.951 4.556 -0.000 0.000 0.248 272 H C -0.623 174.892 175.328 0.313 0.000 1.714 272 H CA -0.446 55.829 56.048 0.377 0.000 1.334 272 H CB -1.109 28.798 29.762 0.242 0.000 1.693 272 H HN -0.110 nan 8.280 nan 0.000 0.548 273 N N 2.488 121.233 118.700 0.074 0.000 2.621 273 N HA 0.018 4.758 4.740 -0.000 0.000 0.271 273 N C 0.557 175.799 175.510 -0.447 0.000 1.181 273 N CA -0.403 52.562 53.050 -0.141 0.000 0.805 273 N CB 0.883 39.333 38.487 -0.061 0.000 1.351 273 N HN 0.623 nan 8.380 nan 0.000 0.539 274 E N 1.210 120.888 120.200 -0.870 0.000 2.097 274 E HA -0.166 4.184 4.350 -0.000 0.000 0.196 274 E C 0.748 177.069 176.600 -0.467 0.000 1.000 274 E CA 1.323 57.140 56.400 -0.972 0.000 0.804 274 E CB 0.318 29.600 29.700 -0.697 0.000 0.740 274 E HN 0.601 nan 8.360 nan 0.000 0.454 275 S N 0.276 115.721 115.700 -0.426 0.000 2.359 275 S HA -0.231 4.239 4.470 -0.000 0.000 0.223 275 S C 2.027 176.074 174.600 -0.921 0.000 1.039 275 S CA 1.242 59.130 58.200 -0.521 0.000 1.042 275 S CB -0.321 62.606 63.200 -0.455 0.000 0.915 275 S HN 0.482 nan 8.310 nan 0.000 0.439 276 A N 0.414 122.552 122.820 -1.137 0.000 1.877 276 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 276 A C 1.872 179.020 177.584 -0.726 0.000 1.186 276 A CA 1.430 52.632 52.037 -1.390 0.000 0.620 276 A CB -1.104 17.320 19.000 -0.959 0.000 0.822 276 A HN 0.676 nan 8.150 nan 0.000 0.443 277 W N 0.422 121.466 121.300 -0.427 0.000 2.363 277 W HA -0.119 4.541 4.660 -0.000 0.000 0.296 277 W C 2.128 178.596 176.519 -0.084 0.000 1.212 277 W CA 1.111 58.347 57.345 -0.181 0.000 1.260 277 W CB -0.277 29.105 29.460 -0.131 0.000 1.131 277 W HN 0.323 nan 8.180 nan 0.000 0.530 278 N N -0.821 117.891 118.700 0.021 0.000 2.188 278 N HA -0.221 4.519 4.740 -0.000 0.000 0.184 278 N C 1.391 176.917 175.510 0.028 0.000 1.018 278 N CA 1.383 54.443 53.050 0.017 0.000 0.858 278 N CB -1.077 37.381 38.487 -0.048 0.000 0.989 278 N HN 0.223 nan 8.380 nan 0.000 0.426 279 Y N 1.437 121.643 120.300 -0.156 0.000 2.133 279 Y HA -0.129 4.421 4.550 -0.000 0.000 0.287 279 Y C 2.270 178.166 175.900 -0.007 0.000 1.134 279 Y CA 1.033 59.106 58.100 -0.045 0.000 1.133 279 Y CB -0.643 37.830 38.460 0.022 0.000 0.987 279 Y HN -0.022 nan 8.280 nan 0.000 0.502 280 L N 1.248 122.480 121.223 0.016 0.000 2.013 280 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 280 L C 2.446 179.377 176.870 0.103 0.000 1.073 280 L CA 2.439 57.273 54.840 -0.011 0.000 0.753 280 L CB -0.975 41.038 42.059 -0.077 0.000 0.890 280 L HN 0.294 nan 8.230 nan 0.000 0.432 281 K N -1.115 119.439 120.400 0.255 0.000 2.097 281 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 281 K C 1.987 178.550 176.600 -0.062 0.000 1.050 281 K CA 1.136 57.487 56.287 0.108 0.000 0.938 281 K CB -0.522 31.966 32.500 -0.020 0.000 0.718 281 K HN 0.510 nan 8.250 nan 0.000 0.442 282 G N 2.165 110.904 108.800 -0.102 0.000 2.446 282 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 282 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 282 G C 1.465 176.220 174.900 -0.242 0.000 1.168 282 G CA 1.126 46.123 45.100 -0.172 0.000 0.771 282 G HN 0.526 nan 8.290 nan 0.000 0.551 283 I N -2.195 118.147 120.570 -0.379 0.000 3.291 283 I HA 0.275 4.445 4.170 -0.000 0.000 0.279 283 I C 1.834 177.783 176.117 -0.281 0.000 1.294 283 I CA 0.691 61.692 61.300 -0.497 0.000 1.428 283 I CB -0.039 37.473 38.000 -0.814 0.000 1.070 283 I HN 0.111 nan 8.210 nan 0.000 0.478 284 L N 0.559 121.682 121.223 -0.167 0.000 2.685 284 L HA 0.085 4.424 4.340 -0.000 0.000 0.235 284 L C 2.642 179.521 176.870 0.014 0.000 1.070 284 L CA 0.322 55.119 54.840 -0.072 0.000 0.888 284 L CB -0.303 41.702 42.059 -0.089 0.000 1.203 284 L HN 0.230 nan 8.230 nan 0.000 0.499 285 Q N 0.235 120.011 119.800 -0.040 0.000 2.197 285 Q HA -0.251 4.088 4.340 -0.000 0.000 0.207 285 Q C 0.885 176.882 176.000 -0.004 0.000 0.984 285 Q CA 2.058 57.838 55.803 -0.038 0.000 0.869 285 Q CB -0.300 28.392 28.738 -0.077 0.000 0.906 285 Q HN 0.378 nan 8.270 nan 0.000 0.426 286 D N 0.625 121.024 120.400 -0.003 0.000 2.289 286 D HA -0.048 4.592 4.640 -0.000 0.000 0.207 286 D C 1.783 178.107 176.300 0.038 0.000 0.966 286 D CA 0.678 54.686 54.000 0.013 0.000 0.868 286 D CB 0.061 40.864 40.800 0.006 0.000 0.943 286 D HN 0.426 nan 8.370 nan 0.000 0.514 287 R N 0.437 120.982 120.500 0.075 0.000 2.276 287 R HA 0.227 4.567 4.340 -0.000 0.000 0.196 287 R C 0.767 177.122 176.300 0.092 0.000 0.961 287 R CA 0.548 56.710 56.100 0.104 0.000 1.024 287 R CB -0.076 30.339 30.300 0.191 0.000 0.940 287 R HN -0.002 nan 8.270 nan 0.000 0.480 288 G N 1.765 110.628 108.800 0.104 0.000 3.224 288 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.684 288 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.684 288 G C 0.250 175.235 174.900 0.143 0.000 1.180 288 G CA -0.489 44.653 45.100 0.070 0.000 1.099 288 G HN 0.120 nan 8.290 nan 0.000 0.476 289 L N 1.436 122.736 121.223 0.128 0.000 2.127 289 L HA -0.157 4.183 4.340 -0.000 0.000 0.211 289 L C 3.032 180.014 176.870 0.186 0.000 1.089 289 L CA 2.234 57.189 54.840 0.191 0.000 0.757 289 L CB -0.410 41.672 42.059 0.039 0.000 0.899 289 L HN 0.861 nan 8.230 nan 0.000 0.434 290 S N -0.797 114.950 115.700 0.079 0.000 2.515 290 S HA -0.104 4.366 4.470 -0.000 0.000 0.231 290 S C 1.830 176.421 174.600 -0.015 0.000 0.987 290 S CA 0.276 58.504 58.200 0.046 0.000 0.936 290 S CB -0.271 62.944 63.200 0.025 0.000 0.766 290 S HN 0.383 nan 8.310 nan 0.000 0.528 291 R N -0.178 120.252 120.500 -0.117 0.000 2.323 291 R HA 0.153 4.493 4.340 -0.000 0.000 0.198 291 R C -0.555 175.408 176.300 -0.562 0.000 0.988 291 R CA 0.410 56.298 56.100 -0.354 0.000 1.041 291 R CB -0.034 29.965 30.300 -0.501 0.000 0.926 291 R HN 0.508 nan 8.270 nan 0.000 0.476 292 Y N 0.316 120.638 120.300 0.036 0.000 2.836 292 Y HA 0.225 4.775 4.550 -0.000 0.000 0.359 292 Y C -1.527 174.394 175.900 0.035 0.000 1.060 292 Y CA -2.789 55.333 58.100 0.037 0.000 1.161 292 Y CB 0.784 39.273 38.460 0.048 0.000 1.225 292 Y HN -0.020 nan 8.280 nan 0.000 0.621 293 P HA -0.246 nan 4.420 nan 0.000 0.216 293 P C 0.705 178.054 177.300 0.081 0.000 1.154 293 P CA 1.705 64.850 63.100 0.075 0.000 0.865 293 P CB 0.597 32.322 31.700 0.041 0.000 0.789 294 N N -0.548 118.205 118.700 0.087 0.000 2.381 294 N HA -0.082 4.658 4.740 -0.000 0.000 0.182 294 N C 1.750 177.292 175.510 0.053 0.000 1.025 294 N CA 0.407 53.495 53.050 0.063 0.000 0.888 294 N CB -1.037 37.484 38.487 0.058 0.000 0.965 294 N HN 0.133 nan 8.380 nan 0.000 0.438 295 L N 0.396 121.667 121.223 0.081 0.000 2.072 295 L HA 0.028 4.368 4.340 -0.000 0.000 0.205 295 L C 1.891 178.775 176.870 0.023 0.000 1.079 295 L CA 1.089 55.949 54.840 0.035 0.000 0.752 295 L CB -0.827 41.270 42.059 0.064 0.000 0.906 295 L HN 0.073 nan 8.230 nan 0.000 0.436 296 L N -0.005 121.254 121.223 0.061 0.000 2.012 296 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 296 L C 2.093 178.980 176.870 0.029 0.000 1.073 296 L CA 2.121 56.986 54.840 0.041 0.000 0.748 296 L CB -1.187 40.905 42.059 0.054 0.000 0.891 296 L HN 0.468 nan 8.230 nan 0.000 0.431 297 N N -1.288 117.433 118.700 0.036 0.000 2.084 297 N HA -0.209 4.531 4.740 -0.000 0.000 0.190 297 N C 1.746 177.265 175.510 0.015 0.000 1.030 297 N CA 1.297 54.365 53.050 0.030 0.000 0.849 297 N CB -0.181 38.324 38.487 0.030 0.000 1.012 297 N HN 0.524 nan 8.380 nan 0.000 0.423 298 Q N 0.588 120.388 119.800 0.000 0.000 2.181 298 Q HA -0.104 4.236 4.340 -0.000 0.000 0.205 298 Q C 2.069 178.055 176.000 -0.024 0.000 0.980 298 Q CA 0.922 56.713 55.803 -0.020 0.000 0.862 298 Q CB -0.036 28.677 28.738 -0.042 0.000 0.905 298 Q HN 0.463 nan 8.270 nan 0.000 0.429 299 L N -0.017 121.193 121.223 -0.021 0.000 2.072 299 L HA -0.144 4.196 4.340 -0.000 0.000 0.205 299 L C 2.238 179.123 176.870 0.024 0.000 1.079 299 L CA 0.667 55.506 54.840 -0.000 0.000 0.752 299 L CB -0.323 41.726 42.059 -0.017 0.000 0.906 299 L HN 0.257 nan 8.230 nan 0.000 0.436 300 L N -0.265 120.972 121.223 0.023 0.000 2.127 300 L HA -0.240 4.099 4.340 -0.000 0.000 0.211 300 L C 2.013 178.904 176.870 0.035 0.000 1.089 300 L CA 1.021 55.883 54.840 0.035 0.000 0.757 300 L CB -0.533 41.555 42.059 0.047 0.000 0.899 300 L HN 0.316 nan 8.230 nan 0.000 0.434 301 D N -0.280 120.137 120.400 0.028 0.000 2.234 301 D HA -0.069 4.571 4.640 -0.000 0.000 0.205 301 D C 2.355 178.681 176.300 0.043 0.000 0.962 301 D CA 0.855 54.873 54.000 0.029 0.000 0.855 301 D CB 0.163 40.973 40.800 0.016 0.000 0.951 301 D HN 0.314 nan 8.370 nan 0.000 0.500 302 L N 0.387 121.636 121.223 0.043 0.000 2.179 302 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 302 L C 2.516 179.464 176.870 0.130 0.000 1.096 302 L CA 0.554 55.442 54.840 0.080 0.000 0.779 302 L CB -0.238 41.849 42.059 0.046 0.000 0.922 302 L HN -0.016 nan 8.230 nan 0.000 0.443 303 Q N 0.163 120.014 119.800 0.085 0.000 2.103 303 Q HA -0.281 4.059 4.340 -0.000 0.000 0.213 303 Q C -0.333 175.704 176.000 0.061 0.000 1.008 303 Q CA 2.656 58.496 55.803 0.062 0.000 0.879 303 Q CB -1.061 27.697 28.738 0.033 0.000 0.946 303 Q HN 0.364 nan 8.270 nan 0.000 0.413 304 P HA -0.213 nan 4.420 nan 0.000 0.215 304 P C 1.384 178.711 177.300 0.046 0.000 1.163 304 P CA 2.503 65.630 63.100 0.045 0.000 0.894 304 P CB -0.079 31.648 31.700 0.045 0.000 0.791 305 S N -2.707 113.044 115.700 0.085 0.000 2.444 305 S HA -0.022 4.448 4.470 -0.000 0.000 0.223 305 S C 1.224 175.813 174.600 -0.020 0.000 1.054 305 S CA 0.271 58.488 58.200 0.027 0.000 0.947 305 S CB -1.342 61.877 63.200 0.031 0.000 0.850 305 S HN 0.165 nan 8.310 nan 0.000 0.527 306 H N 1.985 121.088 119.070 0.055 0.000 2.813 306 H HA 0.580 5.136 4.556 -0.000 0.000 0.312 306 H C 0.259 175.650 175.328 0.105 0.000 1.228 306 H CA -0.156 55.946 56.048 0.090 0.000 1.154 306 H CB -0.461 29.368 29.762 0.111 0.000 1.418 306 H HN 0.315 nan 8.280 nan 0.000 0.525 307 S N 1.226 117.004 115.700 0.130 0.000 2.593 307 S HA 0.502 4.972 4.470 -0.000 0.000 0.269 307 S C 0.226 174.855 174.600 0.048 0.000 1.334 307 S CA -0.002 58.235 58.200 0.063 0.000 1.015 307 S CB 0.345 63.550 63.200 0.009 0.000 0.912 307 S HN 0.619 nan 8.310 nan 0.000 0.541 308 S N 2.377 118.053 115.700 -0.040 0.000 2.611 308 S HA 0.429 4.899 4.470 -0.000 0.000 0.270 308 S C -2.714 171.722 174.600 -0.274 0.000 1.131 308 S CA -0.902 57.255 58.200 -0.072 0.000 0.826 308 S CB 1.191 64.430 63.200 0.066 0.000 1.095 308 S HN 0.455 nan 8.310 nan 0.000 0.461 309 P HA -0.098 nan 4.420 nan 0.000 0.220 309 P C 0.999 178.003 177.300 -0.494 0.000 1.148 309 P CA 1.265 64.103 63.100 -0.437 0.000 0.803 309 P CB -0.323 31.133 31.700 -0.408 0.000 0.782 310 Y N -0.291 119.747 120.300 -0.436 0.000 2.242 310 Y HA -0.097 4.453 4.550 -0.000 0.000 0.291 310 Y C 2.802 178.072 175.900 -1.051 0.000 1.137 310 Y CA 0.270 57.950 58.100 -0.700 0.000 1.181 310 Y CB -0.928 36.929 38.460 -1.005 0.000 0.989 310 Y HN -0.123 nan 8.280 nan 0.000 0.527 311 L N -0.266 120.323 121.223 -1.056 0.000 2.044 311 L HA -0.188 4.152 4.340 -0.000 0.000 0.205 311 L C 2.056 178.708 176.870 -0.365 0.000 1.075 311 L CA 1.043 55.321 54.840 -0.936 0.000 0.747 311 L CB -0.284 41.478 42.059 -0.496 0.000 0.903 311 L HN 0.175 nan 8.230 nan 0.000 0.435 312 I N 0.700 121.086 120.570 -0.307 0.000 2.208 312 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 312 I C 2.864 178.843 176.117 -0.229 0.000 1.097 312 I CA 1.539 62.698 61.300 -0.235 0.000 1.363 312 I CB -1.927 35.901 38.000 -0.286 0.000 1.051 312 I HN 0.333 nan 8.210 nan 0.000 0.413 313 A N 0.335 123.005 122.820 -0.250 0.000 1.930 313 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 313 A C 2.343 179.916 177.584 -0.018 0.000 1.175 313 A CA 1.150 53.106 52.037 -0.135 0.000 0.627 313 A CB -1.045 17.979 19.000 0.040 0.000 0.815 313 A HN 0.353 nan 8.150 nan 0.000 0.443 314 F N 0.480 120.344 119.950 -0.144 0.000 2.102 314 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 314 F C 2.013 177.749 175.800 -0.107 0.000 1.105 314 F CA 1.709 59.677 58.000 -0.053 0.000 1.239 314 F CB -0.132 38.883 39.000 0.026 0.000 0.991 314 F HN 0.144 nan 8.300 nan 0.000 0.474 315 L N -0.780 120.493 121.223 0.083 0.000 2.012 315 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 315 L C 2.335 179.023 176.870 -0.304 0.000 1.073 315 L CA 1.119 55.849 54.840 -0.182 0.000 0.748 315 L CB -1.023 40.933 42.059 -0.172 0.000 0.891 315 L HN -0.008 nan 8.230 nan 0.000 0.431 316 V N -0.170 119.690 119.914 -0.090 0.000 2.332 316 V HA -0.323 3.797 4.120 -0.000 0.000 0.248 316 V C 2.116 178.217 176.094 0.012 0.000 1.055 316 V CA 2.022 64.343 62.300 0.034 0.000 1.038 316 V CB -0.572 31.264 31.823 0.020 0.000 0.651 316 V HN 0.459 nan 8.190 nan 0.000 0.450 317 D N -0.282 120.084 120.400 -0.057 0.000 2.178 317 D HA -0.074 4.566 4.640 -0.000 0.000 0.202 317 D C 2.067 178.299 176.300 -0.113 0.000 0.974 317 D CA 1.144 55.088 54.000 -0.093 0.000 0.841 317 D CB -0.077 40.602 40.800 -0.202 0.000 0.953 317 D HN 0.420 nan 8.370 nan 0.000 0.478 318 I N -0.104 120.372 120.570 -0.156 0.000 2.202 318 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 318 I C 2.208 178.295 176.117 -0.049 0.000 1.091 318 I CA 0.912 62.145 61.300 -0.111 0.000 1.368 318 I CB -0.377 37.540 38.000 -0.137 0.000 1.058 318 I HN 0.029 nan 8.210 nan 0.000 0.410 319 Y N 0.849 121.151 120.300 0.003 0.000 2.165 319 Y HA -0.332 4.218 4.550 -0.000 0.000 0.286 319 Y C 2.748 178.606 175.900 -0.069 0.000 1.155 319 Y CA 1.399 59.480 58.100 -0.030 0.000 1.164 319 Y CB -0.248 38.192 38.460 -0.034 0.000 0.978 319 Y HN 0.238 nan 8.280 nan 0.000 0.513 320 E N 0.479 120.735 120.200 0.094 0.000 2.110 320 E HA -0.274 4.076 4.350 -0.000 0.000 0.193 320 E C 1.609 178.203 176.600 -0.010 0.000 0.988 320 E CA 1.489 57.897 56.400 0.012 0.000 0.804 320 E CB -0.127 29.595 29.700 0.037 0.000 0.745 320 E HN 0.363 nan 8.360 nan 0.000 0.458 321 D N -0.403 120.000 120.400 0.005 0.000 2.178 321 D HA -0.138 4.502 4.640 -0.000 0.000 0.201 321 D C 1.950 178.252 176.300 0.002 0.000 0.980 321 D CA 1.059 55.062 54.000 0.005 0.000 0.842 321 D CB 0.071 40.874 40.800 0.005 0.000 0.948 321 D HN 0.231 nan 8.370 nan 0.000 0.472 322 M N -0.546 119.062 119.600 0.013 0.000 2.064 322 M HA -0.102 4.378 4.480 -0.000 0.000 0.260 322 M C 2.308 178.581 176.300 -0.045 0.000 1.073 322 M CA 1.029 56.334 55.300 0.008 0.000 1.124 322 M CB -0.347 32.289 32.600 0.059 0.000 1.326 322 M HN 0.064 nan 8.290 nan 0.000 0.410 323 L N -0.226 120.919 121.223 -0.131 0.000 2.129 323 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 323 L C 2.344 179.127 176.870 -0.145 0.000 1.087 323 L CA 1.168 55.829 54.840 -0.298 0.000 0.757 323 L CB -0.751 40.809 42.059 -0.832 0.000 0.896 323 L HN 0.311 nan 8.230 nan 0.000 0.434 324 E N 0.489 120.660 120.200 -0.048 0.000 2.150 324 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 324 E C 0.883 177.507 176.600 0.040 0.000 0.985 324 E CA 0.819 57.256 56.400 0.062 0.000 0.814 324 E CB 0.107 29.838 29.700 0.052 0.000 0.752 324 E HN 0.376 nan 8.360 nan 0.000 0.466 325 N N 0.730 119.438 118.700 0.012 0.000 2.671 325 N HA 0.049 4.789 4.740 -0.000 0.000 0.303 325 N C -0.655 174.858 175.510 0.005 0.000 1.351 325 N CA 0.725 53.781 53.050 0.009 0.000 0.991 325 N CB 0.505 38.993 38.487 0.001 0.000 1.307 325 N HN 0.216 nan 8.380 nan 0.000 0.512 326 Q N -0.369 119.439 119.800 0.013 0.000 2.402 326 Q HA -0.212 4.128 4.340 -0.000 0.000 0.370 326 Q C 0.883 176.882 176.000 -0.001 0.000 1.334 326 Q CA 1.045 56.854 55.803 0.010 0.000 1.151 326 Q CB -2.920 25.828 28.738 0.016 0.000 1.324 326 Q HN 0.716 nan 8.270 nan 0.000 0.332 327 C N -1.284 118.009 119.300 -0.011 0.000 2.560 327 C HA 0.818 5.278 4.460 -0.000 0.000 0.334 327 C C 0.874 175.858 174.990 -0.010 0.000 1.404 327 C CA -0.151 58.862 59.018 -0.009 0.000 2.410 327 C CB 0.519 28.254 27.740 -0.007 0.000 2.268 327 C HN 1.394 nan 8.230 nan 0.000 0.673 328 D N 0.952 121.347 120.400 -0.008 0.000 2.308 328 D HA 0.395 5.035 4.640 -0.000 0.000 0.251 328 D C 0.303 176.593 176.300 -0.017 0.000 1.127 328 D CA -0.153 53.841 54.000 -0.009 0.000 0.876 328 D CB -0.054 40.742 40.800 -0.005 0.000 1.176 328 D HN 0.836 nan 8.370 nan 0.000 0.446 329 N N 0.912 119.599 118.700 -0.021 0.000 2.861 329 N HA -0.159 4.580 4.740 -0.000 0.000 0.247 329 N C 1.163 176.647 175.510 -0.044 0.000 1.117 329 N CA 0.815 53.846 53.050 -0.031 0.000 0.703 329 N CB -1.045 37.420 38.487 -0.036 0.000 1.052 329 N HN 0.779 nan 8.380 nan 0.000 0.555 330 K N 0.985 121.365 120.400 -0.035 0.000 2.032 330 K HA -0.303 4.017 4.320 -0.000 0.000 0.218 330 K C 2.112 178.681 176.600 -0.052 0.000 1.054 330 K CA 2.791 59.052 56.287 -0.043 0.000 0.941 330 K CB -0.030 32.462 32.500 -0.014 0.000 0.720 330 K HN 0.543 nan 8.250 nan 0.000 0.449 331 E N 0.878 121.057 120.200 -0.034 0.000 2.160 331 E HA -0.244 4.106 4.350 -0.000 0.000 0.195 331 E C 1.542 178.106 176.600 -0.060 0.000 0.991 331 E CA 1.938 58.317 56.400 -0.035 0.000 0.810 331 E CB -0.741 28.945 29.700 -0.023 0.000 0.742 331 E HN 0.627 nan 8.360 nan 0.000 0.466 332 D N -0.732 119.626 120.400 -0.070 0.000 2.137 332 D HA -0.060 4.580 4.640 -0.000 0.000 0.202 332 D C 1.811 178.019 176.300 -0.153 0.000 0.970 332 D CA 0.764 54.708 54.000 -0.093 0.000 0.837 332 D CB 0.026 40.780 40.800 -0.076 0.000 0.981 332 D HN 0.311 nan 8.370 nan 0.000 0.475 333 I N 0.749 121.218 120.570 -0.168 0.000 2.179 333 I HA -0.160 4.010 4.170 -0.000 0.000 0.242 333 I C 2.353 178.296 176.117 -0.290 0.000 1.088 333 I CA 0.645 61.780 61.300 -0.274 0.000 1.357 333 I CB -1.129 36.767 38.000 -0.174 0.000 1.051 333 I HN 0.232 nan 8.210 nan 0.000 0.409 334 L N 1.650 122.768 121.223 -0.175 0.000 2.081 334 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 334 L C 2.061 178.858 176.870 -0.120 0.000 1.080 334 L CA 1.932 56.698 54.840 -0.124 0.000 0.754 334 L CB -0.881 41.142 42.059 -0.059 0.000 0.893 334 L HN 0.258 nan 8.230 nan 0.000 0.433 335 N N -0.335 118.287 118.700 -0.131 0.000 2.270 335 N HA -0.133 4.607 4.740 -0.000 0.000 0.181 335 N C 1.724 177.143 175.510 -0.150 0.000 1.016 335 N CA 1.044 54.027 53.050 -0.112 0.000 0.870 335 N CB -0.136 38.297 38.487 -0.091 0.000 0.979 335 N HN 0.495 nan 8.380 nan 0.000 0.431 336 K N 0.969 121.210 120.400 -0.265 0.000 2.097 336 K HA 0.030 4.350 4.320 -0.000 0.000 0.205 336 K C 2.022 178.479 176.600 -0.239 0.000 1.050 336 K CA 0.900 56.983 56.287 -0.341 0.000 0.938 336 K CB -0.001 32.062 32.500 -0.728 0.000 0.718 336 K HN 0.091 nan 8.250 nan 0.000 0.442 337 A N 1.738 124.423 122.820 -0.226 0.000 1.841 337 A HA -0.133 4.187 4.320 -0.000 0.000 0.214 337 A C 2.153 179.735 177.584 -0.003 0.000 1.195 337 A CA 1.167 53.212 52.037 0.013 0.000 0.611 337 A CB -0.802 18.215 19.000 0.027 0.000 0.835 337 A HN 0.144 nan 8.150 nan 0.000 0.443 338 L N -0.557 120.647 121.223 -0.033 0.000 2.043 338 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 338 L C 3.143 179.993 176.870 -0.033 0.000 1.075 338 L CA 1.956 56.781 54.840 -0.024 0.000 0.752 338 L CB -1.167 40.875 42.059 -0.028 0.000 0.891 338 L HN 0.648 nan 8.230 nan 0.000 0.432 339 E N 0.754 120.927 120.200 -0.046 0.000 2.085 339 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 339 E C 2.061 178.631 176.600 -0.050 0.000 0.994 339 E CA 1.736 58.109 56.400 -0.045 0.000 0.801 339 E CB -0.880 28.791 29.700 -0.049 0.000 0.743 339 E HN 0.538 nan 8.360 nan 0.000 0.453 340 L N -0.351 120.846 121.223 -0.044 0.000 2.056 340 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 340 L C 2.909 179.676 176.870 -0.171 0.000 1.078 340 L CA 1.183 55.973 54.840 -0.084 0.000 0.749 340 L CB -0.436 41.605 42.059 -0.030 0.000 0.901 340 L HN 0.461 nan 8.230 nan 0.000 0.433 341 C N -0.060 119.166 119.300 -0.123 0.000 2.398 341 C HA -0.200 4.260 4.460 -0.000 0.000 0.276 341 C C 2.799 177.729 174.990 -0.100 0.000 1.222 341 C CA 1.141 60.084 59.018 -0.124 0.000 1.746 341 C CB -0.620 27.137 27.740 0.028 0.000 2.039 341 C HN 0.508 nan 8.230 nan 0.000 0.470 342 E N 0.846 121.015 120.200 -0.051 0.000 2.110 342 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 342 E C 1.810 178.373 176.600 -0.062 0.000 0.988 342 E CA 1.168 57.551 56.400 -0.029 0.000 0.804 342 E CB -0.398 29.291 29.700 -0.019 0.000 0.745 342 E HN 0.628 nan 8.360 nan 0.000 0.458 343 I N -0.105 120.405 120.570 -0.100 0.000 2.286 343 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 343 I C 2.177 178.199 176.117 -0.157 0.000 1.115 343 I CA 0.708 61.942 61.300 -0.110 0.000 1.392 343 I CB -0.228 37.703 38.000 -0.115 0.000 1.065 343 I HN 0.143 nan 8.210 nan 0.000 0.418 344 L N 0.509 121.567 121.223 -0.275 0.000 2.005 344 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 344 L C 2.897 179.676 176.870 -0.152 0.000 1.072 344 L CA 1.451 56.042 54.840 -0.415 0.000 0.744 344 L CB -0.661 40.727 42.059 -1.118 0.000 0.895 344 L HN 0.218 nan 8.230 nan 0.000 0.433 345 A N -0.062 122.742 122.820 -0.027 0.000 1.865 345 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 345 A C 2.480 180.103 177.584 0.065 0.000 1.191 345 A CA 2.168 54.283 52.037 0.129 0.000 0.623 345 A CB -0.495 18.593 19.000 0.146 0.000 0.826 345 A HN 0.253 nan 8.150 nan 0.000 0.444 346 K N -0.704 119.706 120.400 0.016 0.000 2.167 346 K HA -0.020 4.300 4.320 -0.000 0.000 0.203 346 K C 1.624 178.221 176.600 -0.005 0.000 1.052 346 K CA 1.607 57.898 56.287 0.007 0.000 0.956 346 K CB -0.297 32.200 32.500 -0.005 0.000 0.735 346 K HN 0.985 nan 8.250 nan 0.000 0.451 347 E N -2.086 118.099 120.200 -0.025 0.000 2.614 347 E HA 0.184 4.534 4.350 -0.000 0.000 0.201 347 E C 1.595 178.167 176.600 -0.045 0.000 0.889 347 E CA -0.355 56.027 56.400 -0.031 0.000 1.564 347 E CB 0.173 29.852 29.700 -0.036 0.000 1.623 347 E HN -0.023 nan 8.360 nan 0.000 0.898 348 K N 0.616 120.971 120.400 -0.076 0.000 2.128 348 K HA 0.036 4.356 4.320 -0.000 0.000 0.202 348 K C 0.238 176.792 176.600 -0.076 0.000 1.050 348 K CA 1.102 57.329 56.287 -0.100 0.000 0.966 348 K CB 0.254 32.657 32.500 -0.162 0.000 0.759 348 K HN 0.003 nan 8.250 nan 0.000 0.454 349 D N 0.870 121.247 120.400 -0.037 0.000 2.938 349 D HA 0.031 4.671 4.640 -0.000 0.000 0.369 349 D C 0.854 177.257 176.300 0.172 0.000 1.301 349 D CA -0.016 54.034 54.000 0.084 0.000 0.805 349 D CB 0.361 41.286 40.800 0.208 0.000 1.161 349 D HN 0.099 nan 8.370 nan 0.000 0.474 350 T N -1.415 113.195 114.554 0.094 0.000 2.699 350 T HA -0.248 4.102 4.350 -0.000 0.000 0.268 350 T C 2.094 176.862 174.700 0.114 0.000 1.036 350 T CA 0.782 62.941 62.100 0.099 0.000 1.147 350 T CB -0.417 68.481 68.868 0.051 0.000 0.862 350 T HN 0.408 nan 8.240 nan 0.000 0.446 351 I N 0.423 121.049 120.570 0.094 0.000 2.502 351 I HA -0.094 4.076 4.170 -0.000 0.000 0.258 351 I C 2.305 178.472 176.117 0.083 0.000 1.172 351 I CA 1.199 62.543 61.300 0.072 0.000 1.430 351 I CB -0.049 37.983 38.000 0.053 0.000 1.086 351 I HN 0.168 nan 8.210 nan 0.000 0.440 352 R N 0.074 120.663 120.500 0.149 0.000 2.546 352 R HA 0.040 4.380 4.340 -0.000 0.000 0.320 352 R C 1.794 178.230 176.300 0.228 0.000 1.021 352 R CA -0.152 56.024 56.100 0.127 0.000 1.088 352 R CB 0.197 30.530 30.300 0.056 0.000 1.278 352 R HN 0.245 nan 8.270 nan 0.000 0.557 353 K N 1.782 122.321 120.400 0.231 0.000 2.049 353 K HA -0.277 4.043 4.320 -0.000 0.000 0.219 353 K C 0.917 177.630 176.600 0.188 0.000 1.056 353 K CA 2.163 58.584 56.287 0.224 0.000 0.946 353 K CB 0.074 32.653 32.500 0.133 0.000 0.723 353 K HN 0.245 nan 8.250 nan 0.000 0.453 354 E N -0.917 119.357 120.200 0.124 0.000 2.204 354 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 354 E C 1.923 178.589 176.600 0.109 0.000 0.989 354 E CA 1.113 57.571 56.400 0.097 0.000 0.824 354 E CB -0.217 29.515 29.700 0.052 0.000 0.756 354 E HN 0.461 nan 8.360 nan 0.000 0.477 355 Y N -0.056 120.220 120.300 -0.040 0.000 2.163 355 Y HA -0.203 4.347 4.550 -0.000 0.000 0.288 355 Y C 1.597 177.477 175.900 -0.033 0.000 1.136 355 Y CA 1.443 59.471 58.100 -0.119 0.000 1.147 355 Y CB -0.472 37.761 38.460 -0.378 0.000 0.987 355 Y HN 0.032 nan 8.280 nan 0.000 0.509 356 W N 0.730 122.026 121.300 -0.006 0.000 2.358 356 W HA -0.146 4.514 4.660 -0.000 0.000 0.303 356 W C 2.445 178.903 176.519 -0.102 0.000 1.208 356 W CA 0.892 58.173 57.345 -0.106 0.000 1.274 356 W CB -0.175 29.296 29.460 0.017 0.000 1.138 356 W HN -0.166 nan 8.180 nan 0.000 0.515 357 R N -0.316 120.296 120.500 0.187 0.000 2.096 357 R HA -0.210 4.130 4.340 -0.000 0.000 0.235 357 R C 1.951 178.288 176.300 0.062 0.000 1.127 357 R CA 1.628 57.793 56.100 0.109 0.000 0.968 357 R CB -1.466 28.895 30.300 0.102 0.000 0.861 357 R HN 0.404 nan 8.270 nan 0.000 0.440 358 Y N 1.389 121.634 120.300 -0.092 0.000 2.200 358 Y HA -0.135 4.415 4.550 -0.000 0.000 0.290 358 Y C 2.070 177.868 175.900 -0.171 0.000 1.137 358 Y CA 1.092 59.112 58.100 -0.135 0.000 1.163 358 Y CB -0.176 38.180 38.460 -0.173 0.000 0.988 358 Y HN -0.166 nan 8.280 nan 0.000 0.518 359 I N 0.670 120.968 120.570 -0.453 0.000 2.252 359 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 359 I C 2.669 178.651 176.117 -0.225 0.000 1.102 359 I CA 1.485 62.506 61.300 -0.464 0.000 1.385 359 I CB -1.958 35.878 38.000 -0.273 0.000 1.064 359 I HN 0.435 nan 8.210 nan 0.000 0.414 360 G N 0.979 109.727 108.800 -0.087 0.000 2.459 360 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.217 360 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.217 360 G C 1.858 176.715 174.900 -0.071 0.000 1.183 360 G CA 0.497 45.575 45.100 -0.037 0.000 0.776 360 G HN 0.300 nan 8.290 nan 0.000 0.552 361 R N 0.342 120.788 120.500 -0.089 0.000 2.103 361 R HA -0.097 4.243 4.340 -0.000 0.000 0.242 361 R C 3.005 179.230 176.300 -0.125 0.000 1.142 361 R CA 1.587 57.637 56.100 -0.083 0.000 0.960 361 R CB -0.490 29.776 30.300 -0.057 0.000 0.858 361 R HN 0.353 nan 8.270 nan 0.000 0.439 362 S N 1.193 116.752 115.700 -0.234 0.000 2.368 362 S HA -0.098 4.372 4.470 -0.000 0.000 0.225 362 S C 2.018 176.542 174.600 -0.127 0.000 1.030 362 S CA 1.049 59.106 58.200 -0.239 0.000 0.999 362 S CB -0.180 62.778 63.200 -0.404 0.000 0.844 362 S HN 0.220 nan 8.310 nan 0.000 0.459 363 L N 1.240 122.423 121.223 -0.066 0.000 2.027 363 L HA -0.159 4.181 4.340 -0.000 0.000 0.206 363 L C 3.036 179.947 176.870 0.069 0.000 1.074 363 L CA 1.136 56.016 54.840 0.067 0.000 0.745 363 L CB -0.986 41.119 42.059 0.076 0.000 0.898 363 L HN 0.260 nan 8.230 nan 0.000 0.433 364 Q N -0.056 119.749 119.800 0.009 0.000 2.045 364 Q HA -0.218 4.122 4.340 -0.000 0.000 0.206 364 Q C 2.418 178.403 176.000 -0.024 0.000 0.991 364 Q CA 1.812 57.616 55.803 0.002 0.000 0.851 364 Q CB -0.909 27.820 28.738 -0.014 0.000 0.911 364 Q HN 0.835 nan 8.270 nan 0.000 0.418 365 S N -0.585 115.082 115.700 -0.055 0.000 2.603 365 S HA 0.015 4.485 4.470 -0.000 0.000 0.229 365 S C 1.470 175.995 174.600 -0.125 0.000 0.972 365 S CA 1.227 59.383 58.200 -0.073 0.000 0.935 365 S CB 0.013 63.174 63.200 -0.066 0.000 0.769 365 S HN 0.291 nan 8.310 nan 0.000 0.536 366 K N 0.918 121.199 120.400 -0.198 0.000 2.399 366 K HA 0.232 4.552 4.320 -0.000 0.000 0.196 366 K C -0.573 175.644 176.600 -0.639 0.000 1.103 366 K CA 0.331 56.362 56.287 -0.427 0.000 0.986 366 K CB 0.315 32.489 32.500 -0.544 0.000 0.952 366 K HN 0.578 nan 8.250 nan 0.000 0.541 367 H N -0.729 118.324 119.070 -0.028 0.000 2.488 367 H HA 0.526 5.082 4.556 -0.000 0.000 0.237 367 H C -1.206 174.108 175.328 -0.025 0.000 1.395 367 H CA -0.503 55.531 56.048 -0.023 0.000 1.491 367 H CB 1.168 30.917 29.762 -0.022 0.000 1.567 367 H HN -0.069 nan 8.280 nan 0.000 0.508 368 S N 0.000 115.724 115.700 0.040 0.000 2.498 368 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 368 S CA 0.000 58.212 58.200 0.020 0.000 1.107 368 S CB 0.000 63.203 63.200 0.006 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517