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 1tnb_1_I DATA FIRST_RESID 55 DATA SEQUENCE FLSLDSPTYV LYRDRAEWAD IDPVPQNDGP SPVVQIIYSE KFRDVYDYFR DATA SEQUENCE AVLQRDERSE RAFKLTRDAI ELNAANYTVW HFRRVLLRSL QKDLQEEMNY DATA SEQUENCE IIAIIEEQPK NYQVWHHRRV LVEWLKDPSQ ELEFIADILN QDAKNYHAWQ DATA SEQUENCE HRQWVIQEFR LWDNELQYVD QLLKEDVRNN SVWNQRHFVI SNTTGYSDRA DATA SEQUENCE VLEREVQYTL EMIKLVPHNE SAWNYLKGIL QDRGLSRYPN LLNQLLDLQP DATA SEQUENCE SHSSPYLIAF LVDIYEDMLE NQCDNKEDIL NKALELCEIL AKEKDTIRKE DATA SEQUENCE YWRYIGRSLQ SKHS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 55 F HA 0.000 nan 4.527 nan 0.000 0.279 55 F C 0.000 175.812 175.800 0.020 0.000 0.967 55 F CA 0.000 58.008 58.000 0.013 0.000 1.383 55 F CB 0.000 39.008 39.000 0.014 0.000 1.145 56 L N 2.406 123.790 121.223 0.269 0.000 2.515 56 L HA 0.387 4.727 4.340 0.000 0.000 0.281 56 L C 0.553 177.539 176.870 0.195 0.000 1.131 56 L CA 0.225 55.166 54.840 0.169 0.000 0.905 56 L CB -0.179 41.933 42.059 0.089 0.000 1.246 56 L HN 0.326 nan 8.230 nan 0.000 0.463 57 S N 3.525 119.310 115.700 0.142 0.000 2.573 57 S HA 0.064 4.534 4.470 0.000 0.000 0.277 57 S C 1.453 176.074 174.600 0.034 0.000 1.346 57 S CA -0.282 57.965 58.200 0.078 0.000 1.034 57 S CB 0.448 63.672 63.200 0.040 0.000 0.879 57 S HN 0.712 nan 8.310 nan 0.000 0.528 58 L N 2.107 123.240 121.223 -0.150 0.000 2.362 58 L HA -0.040 4.300 4.340 0.000 0.000 0.219 58 L C 1.382 177.997 176.870 -0.426 0.000 1.134 58 L CA 1.362 55.882 54.840 -0.533 0.000 0.807 58 L CB -0.320 41.494 42.059 -0.408 0.000 0.927 58 L HN 0.805 nan 8.230 nan 0.000 0.447 59 D N -3.026 117.272 120.400 -0.169 0.000 2.395 59 D HA -0.004 4.636 4.640 0.000 0.000 0.213 59 D C 0.879 177.169 176.300 -0.017 0.000 1.110 59 D CA -0.164 53.782 54.000 -0.091 0.000 0.835 59 D CB 0.092 40.860 40.800 -0.054 0.000 0.965 59 D HN -0.072 nan 8.370 nan 0.000 0.505 60 S N 1.334 117.048 115.700 0.024 0.000 2.568 60 S HA 0.099 4.569 4.470 0.000 0.000 0.282 60 S C -0.957 173.692 174.600 0.081 0.000 1.338 60 S CA -0.934 57.306 58.200 0.067 0.000 1.045 60 S CB 0.912 64.175 63.200 0.104 0.000 0.873 60 S HN 0.033 nan 8.310 nan 0.000 0.516 61 P HA -0.046 nan 4.420 nan 0.000 0.221 61 P C 0.926 178.258 177.300 0.054 0.000 1.150 61 P CA 1.235 64.363 63.100 0.047 0.000 0.800 61 P CB -0.404 31.313 31.700 0.029 0.000 0.787 62 T N -5.298 109.287 114.554 0.052 0.000 3.206 62 T HA 0.064 4.414 4.350 0.000 0.000 0.253 62 T C 0.442 175.157 174.700 0.024 0.000 1.042 62 T CA -0.769 61.345 62.100 0.024 0.000 0.931 62 T CB -1.279 67.587 68.868 -0.003 0.000 1.029 62 T HN -0.028 nan 8.240 nan 0.000 0.564 63 Y N 1.917 122.195 120.300 -0.036 0.000 2.597 63 Y HA 0.398 4.949 4.550 0.000 0.000 0.336 63 Y C -0.576 175.282 175.900 -0.070 0.000 1.216 63 Y CA -0.234 57.833 58.100 -0.054 0.000 1.463 63 Y CB 0.530 38.967 38.460 -0.039 0.000 1.303 63 Y HN 0.053 nan 8.280 nan 0.000 0.576 64 V N 7.496 126.819 119.914 -0.985 0.000 2.577 64 V HA 0.224 4.344 4.120 0.000 0.000 0.303 64 V C -0.246 175.309 176.094 -0.897 0.000 1.042 64 V CA -1.315 60.578 62.300 -0.679 0.000 0.872 64 V CB 1.572 33.141 31.823 -0.425 0.000 0.998 64 V HN 0.729 nan 8.190 nan 0.000 0.423 65 L N 3.345 124.322 121.223 -0.410 0.000 2.529 65 L HA 0.015 4.355 4.340 0.000 0.000 0.287 65 L C 1.209 177.863 176.870 -0.360 0.000 1.241 65 L CA 0.425 55.138 54.840 -0.211 0.000 0.857 65 L CB 0.099 42.149 42.059 -0.015 0.000 1.113 65 L HN 0.715 nan 8.230 nan 0.000 0.504 66 Y N 1.303 121.338 120.300 -0.441 0.000 2.333 66 Y HA -0.203 4.347 4.550 0.000 0.000 0.290 66 Y C 2.460 177.949 175.900 -0.686 0.000 1.144 66 Y CA 1.337 58.966 58.100 -0.785 0.000 1.228 66 Y CB -0.176 37.471 38.460 -1.354 0.000 0.985 66 Y HN 0.553 nan 8.280 nan 0.000 0.542 67 R N -0.421 119.955 120.500 -0.208 0.000 2.235 67 R HA -0.073 4.267 4.340 0.000 0.000 0.213 67 R C 0.069 176.383 176.300 0.024 0.000 1.059 67 R CA 1.588 57.723 56.100 0.059 0.000 0.997 67 R CB -0.190 30.232 30.300 0.204 0.000 0.884 67 R HN 0.175 nan 8.270 nan 0.000 0.462 68 D N 0.773 121.133 120.400 -0.067 0.000 2.424 68 D HA 0.113 4.753 4.640 0.000 0.000 0.220 68 D C -0.309 175.939 176.300 -0.086 0.000 1.150 68 D CA 0.021 53.986 54.000 -0.058 0.000 0.831 68 D CB 0.411 41.168 40.800 -0.073 0.000 0.981 68 D HN 0.180 nan 8.370 nan 0.000 0.500 69 R N 0.463 120.907 120.500 -0.094 0.000 2.294 69 R HA 0.541 4.881 4.340 0.000 0.000 0.319 69 R C 1.008 177.334 176.300 0.043 0.000 0.984 69 R CA -0.350 55.715 56.100 -0.059 0.000 0.861 69 R CB 1.711 31.964 30.300 -0.079 0.000 1.104 69 R HN -0.119 nan 8.270 nan 0.000 0.451 70 A N 3.623 126.447 122.820 0.006 0.000 1.873 70 A HA -0.256 4.064 4.320 0.000 0.000 0.218 70 A C 1.542 179.132 177.584 0.009 0.000 1.193 70 A CA 1.701 53.743 52.037 0.009 0.000 0.629 70 A CB -0.286 18.703 19.000 -0.020 0.000 0.826 70 A HN 0.815 nan 8.150 nan 0.000 0.447 71 E N -1.453 118.731 120.200 -0.025 0.000 2.273 71 E HA -0.221 4.129 4.350 0.000 0.000 0.198 71 E C 0.891 177.326 176.600 -0.275 0.000 1.002 71 E CA 1.319 57.621 56.400 -0.163 0.000 0.828 71 E CB -0.328 29.231 29.700 -0.234 0.000 0.747 71 E HN 0.907 nan 8.360 nan 0.000 0.491 72 W N -0.422 120.883 121.300 0.008 0.000 2.991 72 W HA 0.537 5.197 4.660 0.000 0.000 0.391 72 W C 1.649 178.248 176.519 0.134 0.000 1.054 72 W CA -0.092 57.305 57.345 0.087 0.000 1.856 72 W CB 0.168 29.651 29.460 0.038 0.000 1.132 72 W HN 0.053 nan 8.180 nan 0.000 0.601 73 A N 1.033 123.978 122.820 0.209 0.000 1.972 73 A HA -0.242 4.078 4.320 0.000 0.000 0.219 73 A C 1.893 179.564 177.584 0.146 0.000 1.169 73 A CA 2.223 54.358 52.037 0.163 0.000 0.635 73 A CB -0.530 18.520 19.000 0.083 0.000 0.810 73 A HN 0.345 nan 8.150 nan 0.000 0.446 74 D N -0.680 119.787 120.400 0.113 0.000 2.317 74 D HA -0.015 4.625 4.640 0.000 0.000 0.211 74 D C 0.541 176.908 176.300 0.111 0.000 0.966 74 D CA 0.244 54.292 54.000 0.080 0.000 0.876 74 D CB -0.253 40.564 40.800 0.029 0.000 0.927 74 D HN 0.288 nan 8.370 nan 0.000 0.519 75 I N 1.766 122.461 120.570 0.208 0.000 2.365 75 I HA 0.157 4.327 4.170 0.000 0.000 0.291 75 I C 0.023 176.209 176.117 0.116 0.000 1.004 75 I CA -0.568 60.854 61.300 0.203 0.000 1.311 75 I CB 1.275 39.512 38.000 0.395 0.000 1.401 75 I HN -0.176 nan 8.210 nan 0.000 0.491 76 D N 8.402 128.799 120.400 -0.004 0.000 2.347 76 D HA 0.241 4.881 4.640 0.000 0.000 0.235 76 D C -2.011 174.146 176.300 -0.238 0.000 1.149 76 D CA -0.972 52.980 54.000 -0.080 0.000 0.850 76 D CB 1.290 42.061 40.800 -0.048 0.000 1.061 76 D HN 0.262 nan 8.370 nan 0.000 0.487 77 P HA -0.032 nan 4.420 nan 0.000 0.267 77 P C -0.353 176.776 177.300 -0.286 0.000 1.200 77 P CA -0.204 62.526 63.100 -0.617 0.000 0.772 77 P CB 0.972 32.248 31.700 -0.708 0.000 0.855 78 V N 5.063 124.833 119.914 -0.241 0.000 2.384 78 V HA 0.330 4.450 4.120 0.000 0.000 0.287 78 V C -1.683 174.358 176.094 -0.089 0.000 1.020 78 V CA -1.841 60.378 62.300 -0.136 0.000 0.850 78 V CB 1.351 33.099 31.823 -0.126 0.000 0.987 78 V HN 0.609 nan 8.190 nan 0.000 0.436 79 P HA 0.287 nan 4.420 nan 0.000 0.281 79 P C -1.189 176.108 177.300 -0.004 0.000 1.264 79 P CA -0.677 62.412 63.100 -0.017 0.000 0.824 79 P CB 1.515 33.211 31.700 -0.007 0.000 1.092 80 Q N 1.627 121.436 119.800 0.015 0.000 2.230 80 Q HA 0.298 4.638 4.340 0.000 0.000 0.253 80 Q C -0.773 175.241 176.000 0.023 0.000 0.919 80 Q CA -0.584 55.231 55.803 0.020 0.000 0.908 80 Q CB 0.684 29.441 28.738 0.031 0.000 1.245 80 Q HN 0.459 nan 8.270 nan 0.000 0.437 81 N N 2.402 121.112 118.700 0.018 0.000 2.500 81 N HA 0.151 4.891 4.740 0.000 0.000 0.291 81 N C -1.566 173.953 175.510 0.015 0.000 1.092 81 N CA -0.495 52.565 53.050 0.017 0.000 0.890 81 N CB 1.469 39.962 38.487 0.010 0.000 1.466 81 N HN 0.498 nan 8.380 nan 0.000 0.507 82 D N 1.203 121.613 120.400 0.016 0.000 2.370 82 D HA 0.288 4.929 4.640 0.000 0.000 0.230 82 D C 1.234 177.539 176.300 0.008 0.000 1.143 82 D CA 0.704 54.712 54.000 0.013 0.000 0.834 82 D CB 0.046 40.853 40.800 0.012 0.000 0.944 82 D HN 0.905 nan 8.370 nan 0.000 0.504 83 G N 1.798 110.602 108.800 0.008 0.000 2.645 83 G HA2 -0.265 3.695 3.960 0.000 0.000 0.239 83 G HA3 -0.265 3.695 3.960 0.000 0.000 0.239 83 G C -1.137 173.766 174.900 0.004 0.000 1.331 83 G CA -0.238 44.865 45.100 0.005 0.000 0.890 83 G HN 0.162 nan 8.290 nan 0.000 0.572 84 P HA 0.077 nan 4.420 nan 0.000 0.215 84 P C 0.778 178.078 177.300 -0.000 0.000 1.157 84 P CA 1.789 64.890 63.100 0.001 0.000 0.863 84 P CB 0.041 31.742 31.700 0.001 0.000 0.787 85 S N 1.711 117.411 115.700 -0.001 0.000 2.252 85 S HA 0.325 4.795 4.470 0.000 0.000 0.187 85 S C -2.353 172.245 174.600 -0.004 0.000 1.587 85 S CA -0.905 57.293 58.200 -0.003 0.000 1.215 85 S CB 0.806 64.004 63.200 -0.004 0.000 1.085 85 S HN 0.205 nan 8.310 nan 0.000 0.466 86 P HA 0.239 nan 4.420 nan 0.000 0.271 86 P C -0.696 176.597 177.300 -0.012 0.000 1.216 86 P CA -0.223 62.873 63.100 -0.007 0.000 0.771 86 P CB 0.785 32.481 31.700 -0.007 0.000 0.864 87 V N 3.310 123.218 119.914 -0.011 0.000 2.547 87 V HA 0.087 4.207 4.120 0.000 0.000 0.299 87 V C 0.788 176.870 176.094 -0.020 0.000 1.040 87 V CA -0.773 61.519 62.300 -0.014 0.000 0.913 87 V CB 1.585 33.403 31.823 -0.009 0.000 0.992 87 V HN 0.473 nan 8.190 nan 0.000 0.449 88 V N 2.550 122.448 119.914 -0.027 0.000 5.359 88 V HA -0.236 3.884 4.120 0.000 0.000 0.278 88 V C 0.643 176.706 176.094 -0.051 0.000 0.622 88 V CA 1.185 63.463 62.300 -0.037 0.000 0.649 88 V CB -1.744 30.064 31.823 -0.026 0.000 0.408 88 V HN 1.071 nan 8.190 nan 0.000 0.918 89 Q N 0.585 120.350 119.800 -0.059 0.000 2.296 89 Q HA 0.524 4.865 4.340 0.000 0.000 0.262 89 Q C -0.105 175.804 176.000 -0.150 0.000 0.981 89 Q CA -0.428 55.328 55.803 -0.078 0.000 0.905 89 Q CB 0.851 29.554 28.738 -0.058 0.000 1.186 89 Q HN 0.756 nan 8.270 nan 0.000 0.399 90 I N 5.373 125.801 120.570 -0.237 0.000 2.353 90 I HA 0.185 4.355 4.170 0.000 0.000 0.293 90 I C -0.000 175.721 176.117 -0.660 0.000 0.992 90 I CA -1.029 59.995 61.300 -0.461 0.000 1.268 90 I CB 0.931 38.563 38.000 -0.614 0.000 1.387 90 I HN 0.570 nan 8.210 nan 0.000 0.478 91 I N 4.510 124.757 120.570 -0.538 0.000 2.441 91 I HA 0.343 4.513 4.170 0.000 0.000 0.287 91 I C -0.996 174.773 176.117 -0.580 0.000 1.049 91 I CA -0.005 61.045 61.300 -0.416 0.000 1.381 91 I CB -0.049 37.823 38.000 -0.214 0.000 1.409 91 I HN 0.273 nan 8.210 nan 0.000 0.523 92 Y N 3.380 123.585 120.300 -0.158 0.000 2.429 92 Y HA 0.582 5.132 4.550 0.000 0.000 0.342 92 Y C 0.933 176.807 175.900 -0.043 0.000 1.004 92 Y CA -0.808 57.175 58.100 -0.194 0.000 1.075 92 Y CB 1.989 40.325 38.460 -0.206 0.000 1.214 92 Y HN 0.833 nan 8.280 nan 0.000 0.455 93 S N 0.231 116.045 115.700 0.189 0.000 2.617 93 S HA 0.025 4.495 4.470 0.000 0.000 0.259 93 S C 1.121 175.843 174.600 0.204 0.000 1.301 93 S CA -0.243 58.057 58.200 0.167 0.000 0.984 93 S CB 1.134 64.433 63.200 0.166 0.000 0.954 93 S HN 0.862 nan 8.310 nan 0.000 0.572 94 E N 0.933 121.224 120.200 0.153 0.000 2.051 94 E HA -0.152 4.198 4.350 0.000 0.000 0.192 94 E C 1.925 178.633 176.600 0.179 0.000 0.991 94 E CA 1.634 58.123 56.400 0.149 0.000 0.799 94 E CB -0.226 29.544 29.700 0.117 0.000 0.748 94 E HN 0.693 nan 8.360 nan 0.000 0.449 95 K N -0.575 119.929 120.400 0.175 0.000 2.009 95 K HA -0.178 4.142 4.320 0.000 0.000 0.210 95 K C 2.133 178.835 176.600 0.170 0.000 1.049 95 K CA 1.572 57.958 56.287 0.166 0.000 0.929 95 K CB -0.429 32.117 32.500 0.076 0.000 0.714 95 K HN 0.167 nan 8.250 nan 0.000 0.440 96 F N 1.484 121.479 119.950 0.075 0.000 2.046 96 F HA -0.276 4.251 4.527 0.000 0.000 0.297 96 F C 2.713 178.541 175.800 0.047 0.000 1.123 96 F CA 1.628 59.670 58.000 0.070 0.000 1.199 96 F CB -0.085 38.980 39.000 0.108 0.000 0.972 96 F HN -0.068 nan 8.300 nan 0.000 0.474 97 R N 0.217 120.934 120.500 0.363 0.000 2.127 97 R HA -0.233 4.107 4.340 0.000 0.000 0.238 97 R C 1.900 178.301 176.300 0.169 0.000 1.134 97 R CA 2.099 58.329 56.100 0.216 0.000 0.975 97 R CB -0.581 29.833 30.300 0.190 0.000 0.865 97 R HN 0.436 nan 8.270 nan 0.000 0.447 98 D N -0.953 119.548 120.400 0.168 0.000 2.077 98 D HA -0.137 4.503 4.640 0.000 0.000 0.196 98 D C 1.784 178.134 176.300 0.083 0.000 0.986 98 D CA 1.577 55.679 54.000 0.170 0.000 0.829 98 D CB 0.082 40.993 40.800 0.185 0.000 0.983 98 D HN 0.040 nan 8.370 nan 0.000 0.453 99 V N -0.156 119.725 119.914 -0.055 0.000 2.282 99 V HA -0.280 3.840 4.120 0.000 0.000 0.249 99 V C 2.011 177.851 176.094 -0.425 0.000 1.057 99 V CA 1.742 63.810 62.300 -0.386 0.000 1.032 99 V CB -0.764 30.796 31.823 -0.439 0.000 0.645 99 V HN 0.352 nan 8.190 nan 0.000 0.447 100 Y N -0.015 120.170 120.300 -0.191 0.000 2.395 100 Y HA -0.104 4.446 4.550 0.000 0.000 0.293 100 Y C 2.422 178.302 175.900 -0.033 0.000 1.123 100 Y CA 1.217 59.255 58.100 -0.104 0.000 1.227 100 Y CB -0.188 38.190 38.460 -0.136 0.000 1.012 100 Y HN 0.310 nan 8.280 nan 0.000 0.552 101 D N -1.199 119.240 120.400 0.066 0.000 2.178 101 D HA -0.181 4.459 4.640 0.000 0.000 0.202 101 D C 1.507 177.694 176.300 -0.188 0.000 0.974 101 D CA 1.396 55.377 54.000 -0.031 0.000 0.841 101 D CB -0.211 40.574 40.800 -0.025 0.000 0.953 101 D HN 0.371 nan 8.370 nan 0.000 0.478 102 Y N -0.521 119.651 120.300 -0.213 0.000 2.365 102 Y HA -0.042 4.508 4.550 0.000 0.000 0.293 102 Y C 2.006 177.735 175.900 -0.286 0.000 1.119 102 Y CA 0.182 58.104 58.100 -0.297 0.000 1.203 102 Y CB -0.332 37.766 38.460 -0.604 0.000 1.026 102 Y HN -0.103 nan 8.280 nan 0.000 0.549 103 F N 1.230 120.984 119.950 -0.326 0.000 2.075 103 F HA -0.215 4.312 4.527 0.000 0.000 0.297 103 F C 2.213 177.867 175.800 -0.244 0.000 1.113 103 F CA 1.612 59.406 58.000 -0.344 0.000 1.218 103 F CB -0.409 38.285 39.000 -0.510 0.000 0.984 103 F HN -0.167 nan 8.300 nan 0.000 0.472 104 R N 0.396 120.741 120.500 -0.259 0.000 2.103 104 R HA -0.193 4.147 4.340 0.000 0.000 0.242 104 R C 2.455 178.555 176.300 -0.334 0.000 1.142 104 R CA 1.386 57.303 56.100 -0.304 0.000 0.960 104 R CB -1.092 29.144 30.300 -0.107 0.000 0.858 104 R HN 0.438 nan 8.270 nan 0.000 0.439 105 A N 0.886 123.547 122.820 -0.265 0.000 1.851 105 A HA -0.144 4.176 4.320 0.000 0.000 0.216 105 A C 2.434 179.908 177.584 -0.183 0.000 1.195 105 A CA 1.761 53.677 52.037 -0.202 0.000 0.622 105 A CB -0.772 18.109 19.000 -0.199 0.000 0.831 105 A HN 0.122 nan 8.150 nan 0.000 0.444 106 V N 0.242 120.055 119.914 -0.167 0.000 2.332 106 V HA -0.242 3.878 4.120 0.000 0.000 0.248 106 V C 2.502 178.368 176.094 -0.380 0.000 1.055 106 V CA 1.795 64.023 62.300 -0.120 0.000 1.038 106 V CB -0.847 30.999 31.823 0.038 0.000 0.651 106 V HN 0.578 nan 8.190 nan 0.000 0.450 107 L N 0.046 120.803 121.223 -0.776 0.000 2.017 107 L HA -0.249 4.091 4.340 0.000 0.000 0.208 107 L C 2.573 179.152 176.870 -0.485 0.000 1.073 107 L CA 2.444 56.685 54.840 -0.997 0.000 0.745 107 L CB -0.821 40.479 42.059 -1.266 0.000 0.894 107 L HN 0.483 nan 8.230 nan 0.000 0.432 108 Q N -0.204 119.389 119.800 -0.345 0.000 2.234 108 Q HA -0.218 4.122 4.340 0.000 0.000 0.206 108 Q C 1.665 177.594 176.000 -0.118 0.000 0.980 108 Q CA 1.537 57.227 55.803 -0.188 0.000 0.869 108 Q CB 0.111 28.758 28.738 -0.152 0.000 0.912 108 Q HN 0.417 nan 8.270 nan 0.000 0.436 109 R N 0.054 120.487 120.500 -0.113 0.000 2.393 109 R HA 0.039 4.379 4.340 0.000 0.000 0.244 109 R C -0.227 176.072 176.300 -0.001 0.000 0.920 109 R CA 0.402 56.477 56.100 -0.042 0.000 1.076 109 R CB 0.436 30.723 30.300 -0.022 0.000 1.119 109 R HN 0.159 nan 8.270 nan 0.000 0.524 110 D N 2.477 122.868 120.400 -0.015 0.000 2.702 110 D HA -0.231 4.409 4.640 0.000 0.000 0.233 110 D C -0.626 175.789 176.300 0.191 0.000 1.164 110 D CA 0.776 54.850 54.000 0.123 0.000 0.638 110 D CB -0.699 40.167 40.800 0.111 0.000 1.041 110 D HN 0.450 nan 8.370 nan 0.000 0.422 111 E N 0.650 120.965 120.200 0.193 0.000 2.159 111 E HA -0.000 4.350 4.350 0.000 0.000 0.272 111 E C 0.262 177.010 176.600 0.246 0.000 1.138 111 E CA -0.432 56.077 56.400 0.181 0.000 0.915 111 E CB 0.383 30.168 29.700 0.142 0.000 1.028 111 E HN 0.067 nan 8.360 nan 0.000 0.423 112 R N 3.122 123.696 120.500 0.124 0.000 4.779 112 R HA 0.076 4.416 4.340 0.000 0.000 0.217 112 R C 0.056 176.369 176.300 0.022 0.000 1.934 112 R CA -0.065 56.056 56.100 0.036 0.000 1.623 112 R CB -0.885 29.408 30.300 -0.012 0.000 1.364 112 R HN 0.419 nan 8.270 nan 0.000 0.799 113 S N -1.152 114.590 115.700 0.070 0.000 2.693 113 S HA 0.254 4.724 4.470 0.000 0.000 0.276 113 S C 0.970 175.611 174.600 0.069 0.000 1.192 113 S CA -0.784 57.440 58.200 0.040 0.000 0.994 113 S CB 2.116 65.326 63.200 0.016 0.000 1.012 113 S HN 0.142 nan 8.310 nan 0.000 0.550 114 E N 0.779 121.005 120.200 0.042 0.000 2.216 114 E HA -0.071 4.279 4.350 0.000 0.000 0.192 114 E C 2.219 178.926 176.600 0.177 0.000 0.988 114 E CA 0.677 57.129 56.400 0.086 0.000 0.834 114 E CB -0.143 29.578 29.700 0.034 0.000 0.772 114 E HN 0.820 nan 8.360 nan 0.000 0.479 115 R N 0.007 120.574 120.500 0.111 0.000 2.115 115 R HA 0.119 4.459 4.340 0.000 0.000 0.226 115 R C 2.199 178.781 176.300 0.470 0.000 1.100 115 R CA 1.159 57.376 56.100 0.195 0.000 0.980 115 R CB -0.422 29.737 30.300 -0.235 0.000 0.875 115 R HN -0.013 nan 8.270 nan 0.000 0.445 116 A N 1.463 124.520 122.820 0.395 0.000 1.873 116 A HA -0.139 4.181 4.320 0.000 0.000 0.215 116 A C 2.004 179.810 177.584 0.370 0.000 1.186 116 A CA 1.093 53.428 52.037 0.497 0.000 0.616 116 A CB -0.744 18.540 19.000 0.473 0.000 0.823 116 A HN 0.432 nan 8.150 nan 0.000 0.442 117 F N 0.952 120.978 119.950 0.127 0.000 2.091 117 F HA -0.213 4.314 4.527 0.000 0.000 0.299 117 F C 2.121 177.932 175.800 0.018 0.000 1.103 117 F CA 2.277 60.292 58.000 0.024 0.000 1.228 117 F CB -0.193 38.787 39.000 -0.033 0.000 0.984 117 F HN 0.150 nan 8.300 nan 0.000 0.477 118 K N -0.369 120.078 120.400 0.078 0.000 2.148 118 K HA -0.152 4.168 4.320 0.000 0.000 0.204 118 K C 1.936 178.521 176.600 -0.024 0.000 1.050 118 K CA 1.279 57.550 56.287 -0.027 0.000 0.942 118 K CB -0.505 32.097 32.500 0.169 0.000 0.724 118 K HN 0.274 nan 8.250 nan 0.000 0.446 119 L N 1.582 122.867 121.223 0.104 0.000 2.083 119 L HA -0.174 4.166 4.340 0.000 0.000 0.209 119 L C 2.304 179.046 176.870 -0.214 0.000 1.083 119 L CA 2.177 56.988 54.840 -0.047 0.000 0.752 119 L CB -1.084 40.934 42.059 -0.069 0.000 0.899 119 L HN 0.300 nan 8.230 nan 0.000 0.433 120 T N -2.746 111.696 114.554 -0.187 0.000 2.759 120 T HA -0.287 4.064 4.350 0.000 0.000 0.269 120 T C 2.096 176.518 174.700 -0.463 0.000 1.042 120 T CA 1.415 63.317 62.100 -0.330 0.000 1.140 120 T CB -0.637 68.072 68.868 -0.265 0.000 0.864 120 T HN 0.463 nan 8.240 nan 0.000 0.455 121 R N 1.165 121.394 120.500 -0.451 0.000 2.091 121 R HA -0.149 4.191 4.340 0.000 0.000 0.238 121 R C 1.779 177.912 176.300 -0.279 0.000 1.136 121 R CA 2.033 57.897 56.100 -0.392 0.000 0.959 121 R CB -0.417 29.643 30.300 -0.400 0.000 0.856 121 R HN 0.389 nan 8.270 nan 0.000 0.437 122 D N -0.001 120.240 120.400 -0.264 0.000 2.149 122 D HA -0.055 4.585 4.640 0.000 0.000 0.201 122 D C 1.710 177.778 176.300 -0.385 0.000 0.972 122 D CA 1.354 55.207 54.000 -0.245 0.000 0.835 122 D CB -0.197 40.514 40.800 -0.149 0.000 0.966 122 D HN 0.359 nan 8.370 nan 0.000 0.476 123 A N 0.719 123.205 122.820 -0.556 0.000 1.933 123 A HA -0.117 4.203 4.320 0.000 0.000 0.218 123 A C 2.332 179.648 177.584 -0.445 0.000 1.175 123 A CA 0.818 52.397 52.037 -0.764 0.000 0.628 123 A CB -0.655 17.641 19.000 -1.174 0.000 0.814 123 A HN 0.190 nan 8.150 nan 0.000 0.444 124 I N -0.786 119.507 120.570 -0.463 0.000 2.315 124 I HA -0.216 3.954 4.170 0.000 0.000 0.248 124 I C 2.536 178.539 176.117 -0.189 0.000 1.117 124 I CA 1.612 62.672 61.300 -0.399 0.000 1.404 124 I CB -0.262 37.374 38.000 -0.605 0.000 1.071 124 I HN 0.525 nan 8.210 nan 0.000 0.419 125 E N 1.284 121.378 120.200 -0.177 0.000 2.150 125 E HA -0.189 4.161 4.350 0.000 0.000 0.193 125 E C 2.327 178.871 176.600 -0.092 0.000 0.985 125 E CA 0.911 57.249 56.400 -0.103 0.000 0.814 125 E CB 0.093 29.732 29.700 -0.102 0.000 0.752 125 E HN 0.473 nan 8.360 nan 0.000 0.466 126 L N 0.047 121.166 121.223 -0.174 0.000 2.156 126 L HA -0.033 4.307 4.340 0.000 0.000 0.208 126 L C 0.744 177.638 176.870 0.040 0.000 1.095 126 L CA 0.508 55.230 54.840 -0.196 0.000 0.770 126 L CB 0.056 41.681 42.059 -0.724 0.000 0.914 126 L HN 0.105 nan 8.230 nan 0.000 0.439 127 N N -0.898 117.820 118.700 0.030 0.000 3.112 127 N HA 0.171 4.911 4.740 0.000 0.000 0.231 127 N C 0.005 175.568 175.510 0.087 0.000 1.385 127 N CA 0.209 53.328 53.050 0.114 0.000 0.790 127 N CB 0.930 39.515 38.487 0.164 0.000 1.563 127 N HN 0.003 nan 8.380 nan 0.000 0.613 128 A N 1.783 124.682 122.820 0.133 0.000 2.239 128 A HA 0.294 4.614 4.320 0.000 0.000 0.209 128 A C 1.650 179.485 177.584 0.419 0.000 1.171 128 A CA 1.182 53.395 52.037 0.294 0.000 0.768 128 A CB -0.235 18.941 19.000 0.293 0.000 0.790 128 A HN 0.674 nan 8.150 nan 0.000 0.478 129 A N -0.409 122.567 122.820 0.260 0.000 2.275 129 A HA 0.108 4.428 4.320 0.000 0.000 0.212 129 A C 0.953 178.700 177.584 0.272 0.000 1.201 129 A CA -0.171 52.022 52.037 0.260 0.000 0.843 129 A CB -0.285 18.830 19.000 0.192 0.000 0.873 129 A HN 0.378 nan 8.150 nan 0.000 0.492 130 N N 1.049 119.873 118.700 0.207 0.000 2.508 130 N HA 0.072 4.812 4.740 0.000 0.000 0.253 130 N C 0.779 176.410 175.510 0.203 0.000 1.145 130 N CA -0.196 52.900 53.050 0.077 0.000 0.973 130 N CB 0.133 38.596 38.487 -0.040 0.000 1.305 130 N HN 0.537 nan 8.380 nan 0.000 0.506 131 Y N 1.932 122.402 120.300 0.283 0.000 2.256 131 Y HA -0.112 4.438 4.550 0.000 0.000 0.288 131 Y C 1.778 177.895 175.900 0.363 0.000 1.155 131 Y CA 1.022 59.325 58.100 0.339 0.000 1.203 131 Y CB -0.895 37.687 38.460 0.204 0.000 0.980 131 Y HN 0.202 nan 8.280 nan 0.000 0.530 132 T N 0.564 115.094 114.554 -0.041 0.000 2.777 132 T HA -0.144 4.206 4.350 0.000 0.000 0.266 132 T C 2.078 177.000 174.700 0.369 0.000 1.040 132 T CA 1.684 63.909 62.100 0.208 0.000 1.141 132 T CB -0.685 68.218 68.868 0.057 0.000 0.868 132 T HN 0.286 nan 8.240 nan 0.000 0.444 133 V N -0.014 119.988 119.914 0.147 0.000 2.287 133 V HA -0.211 3.909 4.120 0.000 0.000 0.248 133 V C 2.091 178.229 176.094 0.073 0.000 1.053 133 V CA 1.590 63.863 62.300 -0.045 0.000 1.027 133 V CB -0.738 30.750 31.823 -0.558 0.000 0.646 133 V HN 0.612 nan 8.190 nan 0.000 0.447 134 W N -0.658 120.732 121.300 0.149 0.000 2.363 134 W HA -0.181 4.479 4.660 0.000 0.000 0.296 134 W C 2.649 179.347 176.519 0.300 0.000 1.212 134 W CA 1.667 59.095 57.345 0.137 0.000 1.260 134 W CB -0.539 28.990 29.460 0.115 0.000 1.131 134 W HN 0.388 nan 8.180 nan 0.000 0.530 135 H N -0.886 118.496 119.070 0.520 0.000 2.293 135 H HA -0.261 4.295 4.556 0.000 0.000 0.300 135 H C 1.964 177.554 175.328 0.435 0.000 1.082 135 H CA 2.144 58.469 56.048 0.461 0.000 1.308 135 H CB -1.031 28.988 29.762 0.429 0.000 1.375 135 H HN 0.094 nan 8.280 nan 0.000 0.495 136 F N 1.443 121.470 119.950 0.128 0.000 2.126 136 F HA -0.134 4.394 4.527 0.000 0.000 0.299 136 F C 2.827 178.702 175.800 0.125 0.000 1.096 136 F CA 1.895 59.925 58.000 0.049 0.000 1.255 136 F CB -0.456 38.661 39.000 0.196 0.000 0.997 136 F HN 0.132 nan 8.300 nan 0.000 0.479 137 R N 0.223 120.828 120.500 0.175 0.000 2.096 137 R HA -0.154 4.186 4.340 0.000 0.000 0.235 137 R C 2.432 178.876 176.300 0.240 0.000 1.127 137 R CA 1.487 57.663 56.100 0.127 0.000 0.968 137 R CB -0.213 30.126 30.300 0.065 0.000 0.861 137 R HN 0.265 nan 8.270 nan 0.000 0.440 138 R N -0.270 120.421 120.500 0.319 0.000 2.092 138 R HA -0.062 4.278 4.340 0.000 0.000 0.231 138 R C 2.288 178.751 176.300 0.272 0.000 1.119 138 R CA 1.335 57.690 56.100 0.425 0.000 0.970 138 R CB -0.208 30.371 30.300 0.464 0.000 0.864 138 R HN 0.104 nan 8.270 nan 0.000 0.440 139 V N 1.779 121.708 119.914 0.025 0.000 2.287 139 V HA -0.259 3.861 4.120 0.000 0.000 0.248 139 V C 2.350 178.366 176.094 -0.130 0.000 1.053 139 V CA 1.744 63.991 62.300 -0.089 0.000 1.027 139 V CB -0.444 31.244 31.823 -0.225 0.000 0.646 139 V HN 0.291 nan 8.190 nan 0.000 0.447 140 L N -0.917 120.170 121.223 -0.226 0.000 2.046 140 L HA -0.180 4.160 4.340 0.000 0.000 0.208 140 L C 2.459 179.261 176.870 -0.114 0.000 1.077 140 L CA 1.374 56.102 54.840 -0.186 0.000 0.747 140 L CB -0.621 41.362 42.059 -0.125 0.000 0.896 140 L HN 0.297 nan 8.230 nan 0.000 0.432 141 L N -0.672 120.570 121.223 0.032 0.000 2.043 141 L HA -0.317 4.023 4.340 0.000 0.000 0.212 141 L C 3.140 179.962 176.870 -0.080 0.000 1.075 141 L CA 1.360 56.215 54.840 0.025 0.000 0.752 141 L CB -0.497 41.760 42.059 0.331 0.000 0.891 141 L HN 0.153 nan 8.230 nan 0.000 0.432 142 R N -0.949 119.495 120.500 -0.093 0.000 2.055 142 R HA -0.050 4.290 4.340 0.000 0.000 0.228 142 R C 2.473 178.676 176.300 -0.162 0.000 1.143 142 R CA 1.272 57.250 56.100 -0.202 0.000 0.945 142 R CB -1.097 29.059 30.300 -0.240 0.000 0.841 142 R HN 0.445 nan 8.270 nan 0.000 0.429 143 S N 1.519 117.140 115.700 -0.133 0.000 2.380 143 S HA -0.117 4.353 4.470 0.000 0.000 0.229 143 S C 1.827 176.349 174.600 -0.131 0.000 1.050 143 S CA 1.888 60.018 58.200 -0.117 0.000 1.100 143 S CB -0.424 62.713 63.200 -0.106 0.000 0.984 143 S HN 0.340 nan 8.310 nan 0.000 0.434 144 L N 1.085 122.207 121.223 -0.169 0.000 2.650 144 L HA 0.120 4.460 4.340 0.000 0.000 0.235 144 L C 0.364 177.119 176.870 -0.193 0.000 1.149 144 L CA 0.156 54.881 54.840 -0.192 0.000 0.887 144 L CB -0.823 41.067 42.059 -0.281 0.000 1.021 144 L HN 0.349 nan 8.230 nan 0.000 0.441 145 Q N 1.107 120.804 119.800 -0.172 0.000 2.423 145 Q HA -0.175 4.165 4.340 0.000 0.000 0.332 145 Q C -0.249 175.658 176.000 -0.155 0.000 1.355 145 Q CA 0.576 56.288 55.803 -0.151 0.000 0.947 145 Q CB -0.708 27.958 28.738 -0.120 0.000 1.189 145 Q HN 0.384 nan 8.270 nan 0.000 0.418 146 K N 0.848 121.131 120.400 -0.196 0.000 2.219 146 K HA 0.083 4.403 4.320 0.000 0.000 0.258 146 K C 0.131 176.678 176.600 -0.088 0.000 1.008 146 K CA -0.415 55.750 56.287 -0.203 0.000 0.928 146 K CB 0.389 32.680 32.500 -0.349 0.000 0.983 146 K HN 0.129 nan 8.250 nan 0.000 0.484 147 D N 2.106 122.469 120.400 -0.062 0.000 2.342 147 D HA 0.007 4.647 4.640 0.000 0.000 0.260 147 D C 1.011 177.331 176.300 0.033 0.000 1.278 147 D CA 0.096 54.088 54.000 -0.013 0.000 0.910 147 D CB 0.240 41.032 40.800 -0.013 0.000 1.079 147 D HN 0.357 nan 8.370 nan 0.000 0.496 148 L N 2.746 124.005 121.223 0.061 0.000 2.131 148 L HA -0.157 4.183 4.340 0.000 0.000 0.210 148 L C 2.155 179.072 176.870 0.079 0.000 1.092 148 L CA 0.672 55.579 54.840 0.112 0.000 0.759 148 L CB -0.265 41.892 42.059 0.163 0.000 0.903 148 L HN 0.449 nan 8.230 nan 0.000 0.435 149 Q N -0.146 119.683 119.800 0.048 0.000 2.226 149 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 149 Q C 1.997 178.015 176.000 0.031 0.000 0.975 149 Q CA 1.239 57.058 55.803 0.027 0.000 0.866 149 Q CB -0.025 28.722 28.738 0.015 0.000 0.915 149 Q HN 0.417 nan 8.270 nan 0.000 0.440 150 E N 1.040 121.267 120.200 0.045 0.000 2.046 150 E HA -0.168 4.182 4.350 0.000 0.000 0.190 150 E C 1.718 178.378 176.600 0.101 0.000 0.982 150 E CA 1.284 57.716 56.400 0.054 0.000 0.800 150 E CB -0.050 29.674 29.700 0.040 0.000 0.756 150 E HN 0.206 nan 8.360 nan 0.000 0.449 151 E N -0.480 119.803 120.200 0.137 0.000 2.160 151 E HA -0.161 4.189 4.350 0.000 0.000 0.195 151 E C 1.826 178.536 176.600 0.183 0.000 0.991 151 E CA 1.309 57.849 56.400 0.233 0.000 0.810 151 E CB -0.177 29.684 29.700 0.267 0.000 0.742 151 E HN 0.228 nan 8.360 nan 0.000 0.466 152 M N 0.674 120.314 119.600 0.066 0.000 2.149 152 M HA -0.136 4.344 4.480 0.000 0.000 0.261 152 M C 1.596 177.857 176.300 -0.064 0.000 1.064 152 M CA 1.263 56.539 55.300 -0.039 0.000 1.102 152 M CB -1.045 31.515 32.600 -0.067 0.000 1.369 152 M HN 0.201 nan 8.290 nan 0.000 0.408 153 N N -0.468 118.234 118.700 0.004 0.000 2.142 153 N HA -0.188 4.552 4.740 0.000 0.000 0.186 153 N C 1.750 177.286 175.510 0.044 0.000 1.023 153 N CA 1.151 54.201 53.050 0.000 0.000 0.852 153 N CB -0.734 37.772 38.487 0.031 0.000 0.998 153 N HN 0.360 nan 8.380 nan 0.000 0.424 154 Y N 1.862 122.150 120.300 -0.020 0.000 2.070 154 Y HA -0.182 4.368 4.550 0.000 0.000 0.280 154 Y C 2.378 178.273 175.900 -0.008 0.000 1.148 154 Y CA 1.186 59.287 58.100 0.001 0.000 1.125 154 Y CB -0.771 37.718 38.460 0.047 0.000 0.975 154 Y HN -0.079 nan 8.280 nan 0.000 0.492 155 I N 0.403 120.901 120.570 -0.119 0.000 2.286 155 I HA -0.286 3.884 4.170 0.000 0.000 0.248 155 I C 2.294 178.194 176.117 -0.360 0.000 1.115 155 I CA 1.258 62.386 61.300 -0.286 0.000 1.392 155 I CB -0.659 37.258 38.000 -0.137 0.000 1.065 155 I HN 0.387 nan 8.210 nan 0.000 0.418 156 I N 0.144 120.510 120.570 -0.339 0.000 2.208 156 I HA -0.335 3.835 4.170 0.000 0.000 0.245 156 I C 2.538 178.566 176.117 -0.148 0.000 1.097 156 I CA 1.398 62.470 61.300 -0.381 0.000 1.363 156 I CB -0.709 37.082 38.000 -0.348 0.000 1.051 156 I HN 0.289 nan 8.210 nan 0.000 0.413 157 A N 1.206 123.942 122.820 -0.140 0.000 1.873 157 A HA -0.152 4.168 4.320 0.000 0.000 0.215 157 A C 2.238 179.738 177.584 -0.140 0.000 1.186 157 A CA 1.166 53.147 52.037 -0.094 0.000 0.616 157 A CB -0.552 18.410 19.000 -0.064 0.000 0.823 157 A HN 0.267 nan 8.150 nan 0.000 0.442 158 I N 0.216 120.635 120.570 -0.251 0.000 2.151 158 I HA -0.271 3.900 4.170 0.000 0.000 0.243 158 I C 2.460 178.447 176.117 -0.218 0.000 1.080 158 I CA 1.575 62.726 61.300 -0.248 0.000 1.339 158 I CB -1.194 36.602 38.000 -0.339 0.000 1.039 158 I HN 0.316 nan 8.210 nan 0.000 0.409 159 I N 0.596 120.994 120.570 -0.287 0.000 2.286 159 I HA -0.280 3.890 4.170 0.000 0.000 0.248 159 I C 2.419 178.420 176.117 -0.193 0.000 1.115 159 I CA 1.276 62.366 61.300 -0.351 0.000 1.392 159 I CB -0.354 37.332 38.000 -0.524 0.000 1.065 159 I HN 0.278 nan 8.210 nan 0.000 0.418 160 E N 0.632 120.775 120.200 -0.095 0.000 2.110 160 E HA -0.243 4.107 4.350 0.000 0.000 0.193 160 E C 2.009 178.576 176.600 -0.055 0.000 0.988 160 E CA 1.236 57.601 56.400 -0.058 0.000 0.804 160 E CB 0.004 29.695 29.700 -0.016 0.000 0.745 160 E HN 0.520 nan 8.360 nan 0.000 0.458 161 E N 0.152 120.315 120.200 -0.063 0.000 2.158 161 E HA -0.068 4.282 4.350 0.000 0.000 0.191 161 E C 0.399 176.977 176.600 -0.037 0.000 0.982 161 E CA 0.625 57.000 56.400 -0.042 0.000 0.823 161 E CB 0.301 29.976 29.700 -0.041 0.000 0.766 161 E HN 0.166 nan 8.360 nan 0.000 0.468 162 Q N 0.285 120.046 119.800 -0.065 0.000 3.075 162 Q HA 0.128 4.468 4.340 0.000 0.000 0.318 162 Q C -2.155 173.801 176.000 -0.074 0.000 0.907 162 Q CA -1.199 54.573 55.803 -0.052 0.000 0.882 162 Q CB 1.290 30.001 28.738 -0.044 0.000 1.386 162 Q HN 0.110 nan 8.270 nan 0.000 0.408 163 P HA -0.131 nan 4.420 nan 0.000 0.231 163 P C 0.316 177.733 177.300 0.196 0.000 1.158 163 P CA 0.872 64.032 63.100 0.101 0.000 0.763 163 P CB 0.407 32.169 31.700 0.103 0.000 0.805 164 K N -0.324 120.092 120.400 0.027 0.000 2.455 164 K HA 0.145 4.465 4.320 0.000 0.000 0.206 164 K C 0.423 176.851 176.600 -0.287 0.000 1.027 164 K CA -0.330 55.909 56.287 -0.080 0.000 1.113 164 K CB -0.004 32.541 32.500 0.075 0.000 0.850 164 K HN 0.103 nan 8.250 nan 0.000 0.503 165 N N 0.664 119.226 118.700 -0.230 0.000 2.419 165 N HA 0.053 4.793 4.740 0.000 0.000 0.264 165 N C 0.531 175.940 175.510 -0.167 0.000 1.031 165 N CA 0.014 52.986 53.050 -0.129 0.000 0.951 165 N CB 0.580 39.030 38.487 -0.061 0.000 1.101 165 N HN -0.052 nan 8.380 nan 0.000 0.488 166 Y N 2.645 122.927 120.300 -0.031 0.000 2.145 166 Y HA -0.194 4.356 4.550 0.000 0.000 0.286 166 Y C 2.109 178.035 175.900 0.043 0.000 1.145 166 Y CA 1.455 59.595 58.100 0.067 0.000 1.148 166 Y CB 0.113 38.641 38.460 0.114 0.000 0.981 166 Y HN 0.574 nan 8.280 nan 0.000 0.507 167 Q N -0.244 119.634 119.800 0.130 0.000 2.096 167 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 167 Q C 2.528 178.276 176.000 -0.420 0.000 0.982 167 Q CA 2.022 57.779 55.803 -0.077 0.000 0.850 167 Q CB -0.995 27.696 28.738 -0.078 0.000 0.901 167 Q HN 0.559 nan 8.270 nan 0.000 0.422 168 V N -3.328 116.286 119.914 -0.501 0.000 2.427 168 V HA -0.169 3.952 4.120 0.000 0.000 0.248 168 V C 1.606 177.391 176.094 -0.515 0.000 1.051 168 V CA 1.415 63.281 62.300 -0.723 0.000 1.048 168 V CB -1.006 30.444 31.823 -0.621 0.000 0.666 168 V HN 0.345 nan 8.190 nan 0.000 0.456 169 W N 0.247 121.382 121.300 -0.275 0.000 2.418 169 W HA 0.025 4.685 4.660 0.000 0.000 0.292 169 W C 2.686 179.112 176.519 -0.155 0.000 1.213 169 W CA 1.473 58.689 57.345 -0.216 0.000 1.283 169 W CB -0.520 28.861 29.460 -0.132 0.000 1.119 169 W HN 0.439 nan 8.180 nan 0.000 0.542 170 H N -1.321 117.767 119.070 0.030 0.000 2.321 170 H HA -0.233 4.323 4.556 0.000 0.000 0.300 170 H C 2.106 177.351 175.328 -0.139 0.000 1.087 170 H CA 2.528 58.551 56.048 -0.041 0.000 1.319 170 H CB -0.637 29.117 29.762 -0.013 0.000 1.379 170 H HN 0.150 nan 8.280 nan 0.000 0.501 171 H N 0.391 119.215 119.070 -0.410 0.000 2.290 171 H HA -0.107 4.449 4.556 0.000 0.000 0.298 171 H C 2.636 177.696 175.328 -0.447 0.000 1.087 171 H CA 2.229 57.984 56.048 -0.489 0.000 1.291 171 H CB -0.170 29.223 29.762 -0.615 0.000 1.369 171 H HN 0.261 nan 8.280 nan 0.000 0.492 172 R N 0.263 120.541 120.500 -0.370 0.000 2.105 172 R HA -0.165 4.175 4.340 0.000 0.000 0.239 172 R C 2.557 178.704 176.300 -0.256 0.000 1.135 172 R CA 1.736 57.624 56.100 -0.355 0.000 0.967 172 R CB -0.196 29.860 30.300 -0.407 0.000 0.861 172 R HN 0.344 nan 8.270 nan 0.000 0.442 173 R N 0.023 120.383 120.500 -0.233 0.000 2.092 173 R HA -0.084 4.256 4.340 0.000 0.000 0.231 173 R C 2.034 178.056 176.300 -0.463 0.000 1.119 173 R CA 1.436 57.330 56.100 -0.342 0.000 0.970 173 R CB -0.089 29.872 30.300 -0.564 0.000 0.864 173 R HN 0.110 nan 8.270 nan 0.000 0.440 174 V N 1.448 120.990 119.914 -0.620 0.000 2.343 174 V HA -0.252 3.868 4.120 0.000 0.000 0.247 174 V C 2.391 177.962 176.094 -0.873 0.000 1.051 174 V CA 1.687 63.528 62.300 -0.765 0.000 1.036 174 V CB -0.418 30.828 31.823 -0.962 0.000 0.654 174 V HN 0.337 nan 8.190 nan 0.000 0.451 175 L N -0.358 120.409 121.223 -0.759 0.000 2.012 175 L HA -0.175 4.165 4.340 0.000 0.000 0.210 175 L C 2.502 179.308 176.870 -0.107 0.000 1.073 175 L CA 1.334 55.894 54.840 -0.466 0.000 0.748 175 L CB -0.759 41.089 42.059 -0.351 0.000 0.891 175 L HN 0.204 nan 8.230 nan 0.000 0.431 176 V N -0.184 119.715 119.914 -0.025 0.000 2.407 176 V HA -0.273 3.847 4.120 0.000 0.000 0.248 176 V C 2.362 178.661 176.094 0.341 0.000 1.055 176 V CA 1.759 64.162 62.300 0.172 0.000 1.049 176 V CB -0.517 31.502 31.823 0.325 0.000 0.662 176 V HN 0.462 nan 8.190 nan 0.000 0.455 177 E N -1.051 119.349 120.200 0.334 0.000 2.072 177 E HA -0.219 4.131 4.350 0.000 0.000 0.191 177 E C 2.128 178.970 176.600 0.403 0.000 0.985 177 E CA 1.542 58.189 56.400 0.412 0.000 0.801 177 E CB -0.180 29.692 29.700 0.287 0.000 0.750 177 E HN 0.645 nan 8.360 nan 0.000 0.452 178 W N 0.966 122.340 121.300 0.124 0.000 2.333 178 W HA -0.119 4.541 4.660 0.000 0.000 0.316 178 W C 2.066 178.634 176.519 0.081 0.000 1.215 178 W CA 0.756 58.147 57.345 0.078 0.000 1.278 178 W CB -1.045 28.435 29.460 0.033 0.000 1.154 178 W HN 0.092 nan 8.180 nan 0.000 0.486 179 L N 0.270 121.690 121.223 0.329 0.000 2.362 179 L HA -0.102 4.238 4.340 0.000 0.000 0.219 179 L C 1.205 178.186 176.870 0.186 0.000 1.134 179 L CA 1.042 56.001 54.840 0.199 0.000 0.807 179 L CB -0.828 41.308 42.059 0.129 0.000 0.927 179 L HN 0.042 nan 8.230 nan 0.000 0.447 180 K N 0.122 120.685 120.400 0.271 0.000 3.016 180 K HA -0.231 4.089 4.320 0.000 0.000 0.262 180 K C -0.161 176.574 176.600 0.225 0.000 1.043 180 K CA 0.860 57.362 56.287 0.358 0.000 0.761 180 K CB -1.423 31.227 32.500 0.249 0.000 1.230 180 K HN 0.264 nan 8.250 nan 0.000 0.485 181 D N 0.145 120.570 120.400 0.041 0.000 2.454 181 D HA 0.178 4.818 4.640 0.000 0.000 0.247 181 D C -1.839 174.265 176.300 -0.327 0.000 1.129 181 D CA -2.218 51.714 54.000 -0.113 0.000 0.877 181 D CB 1.233 42.011 40.800 -0.038 0.000 1.082 181 D HN -0.073 nan 8.370 nan 0.000 0.537 182 P HA 0.040 nan 4.420 nan 0.000 0.268 182 P C 1.025 178.125 177.300 -0.334 0.000 1.329 182 P CA 0.016 62.712 63.100 -0.674 0.000 0.899 182 P CB 0.322 31.236 31.700 -1.310 0.000 1.378 183 S N 1.697 117.260 115.700 -0.227 0.000 2.392 183 S HA -0.262 4.208 4.470 0.000 0.000 0.232 183 S C 1.817 176.357 174.600 -0.100 0.000 1.041 183 S CA 1.589 59.707 58.200 -0.136 0.000 1.026 183 S CB -1.274 61.871 63.200 -0.092 0.000 0.845 183 S HN 0.456 nan 8.310 nan 0.000 0.465 184 Q N -0.442 119.304 119.800 -0.089 0.000 2.282 184 Q HA 0.303 4.643 4.340 0.000 0.000 0.206 184 Q C 1.185 177.187 176.000 0.004 0.000 0.878 184 Q CA -0.205 55.571 55.803 -0.046 0.000 0.944 184 Q CB 0.088 28.795 28.738 -0.052 0.000 1.100 184 Q HN 0.335 nan 8.270 nan 0.000 0.509 185 E N 2.018 122.212 120.200 -0.011 0.000 2.017 185 E HA -0.101 4.249 4.350 0.000 0.000 0.193 185 E C 2.068 178.728 176.600 0.100 0.000 0.997 185 E CA 0.970 57.432 56.400 0.102 0.000 0.804 185 E CB -0.277 29.460 29.700 0.061 0.000 0.757 185 E HN 0.396 nan 8.360 nan 0.000 0.448 186 L N 0.876 122.078 121.223 -0.034 0.000 2.079 186 L HA -0.199 4.141 4.340 0.000 0.000 0.210 186 L C 2.620 179.411 176.870 -0.132 0.000 1.081 186 L CA 1.364 56.130 54.840 -0.122 0.000 0.752 186 L CB -0.384 41.564 42.059 -0.185 0.000 0.896 186 L HN 0.210 nan 8.230 nan 0.000 0.433 187 E N -0.005 120.163 120.200 -0.054 0.000 2.072 187 E HA -0.229 4.121 4.350 0.000 0.000 0.190 187 E C 2.155 178.764 176.600 0.015 0.000 0.982 187 E CA 0.870 57.248 56.400 -0.036 0.000 0.803 187 E CB -0.055 29.642 29.700 -0.005 0.000 0.755 187 E HN 0.343 nan 8.360 nan 0.000 0.453 188 F N 1.780 121.692 119.950 -0.064 0.000 2.069 188 F HA -0.205 4.322 4.527 0.000 0.000 0.298 188 F C 1.960 177.741 175.800 -0.032 0.000 1.113 188 F CA 1.621 59.591 58.000 -0.050 0.000 1.214 188 F CB -0.379 38.591 39.000 -0.050 0.000 0.978 188 F HN -0.009 nan 8.300 nan 0.000 0.474 189 I N 0.472 120.956 120.570 -0.144 0.000 2.208 189 I HA -0.330 3.840 4.170 0.000 0.000 0.245 189 I C 2.694 178.632 176.117 -0.299 0.000 1.097 189 I CA 1.249 62.398 61.300 -0.251 0.000 1.363 189 I CB -1.057 36.890 38.000 -0.089 0.000 1.051 189 I HN 0.289 nan 8.210 nan 0.000 0.413 190 A N 0.527 123.208 122.820 -0.231 0.000 1.940 190 A HA -0.237 4.083 4.320 0.000 0.000 0.219 190 A C 1.929 179.445 177.584 -0.113 0.000 1.176 190 A CA 2.057 54.011 52.037 -0.138 0.000 0.631 190 A CB -0.516 18.416 19.000 -0.113 0.000 0.814 190 A HN 0.361 nan 8.150 nan 0.000 0.446 191 D N 0.085 120.386 120.400 -0.164 0.000 2.097 191 D HA -0.104 4.536 4.640 0.000 0.000 0.197 191 D C 1.917 178.103 176.300 -0.190 0.000 0.984 191 D CA 0.943 54.856 54.000 -0.146 0.000 0.826 191 D CB -0.294 40.425 40.800 -0.135 0.000 0.973 191 D HN 0.331 nan 8.370 nan 0.000 0.460 192 I N 0.972 121.345 120.570 -0.329 0.000 2.226 192 I HA -0.182 3.988 4.170 0.000 0.000 0.245 192 I C 2.376 178.401 176.117 -0.153 0.000 1.100 192 I CA 0.712 61.857 61.300 -0.259 0.000 1.374 192 I CB -0.909 36.910 38.000 -0.303 0.000 1.057 192 I HN 0.064 nan 8.210 nan 0.000 0.413 193 L N 0.545 121.654 121.223 -0.189 0.000 2.549 193 L HA -0.160 4.180 4.340 0.000 0.000 0.229 193 L C 2.010 178.849 176.870 -0.051 0.000 1.158 193 L CA 0.517 55.266 54.840 -0.153 0.000 0.842 193 L CB -0.555 41.361 42.059 -0.240 0.000 0.952 193 L HN 0.323 nan 8.230 nan 0.000 0.452 194 N N 0.385 119.054 118.700 -0.051 0.000 2.333 194 N HA -0.141 4.599 4.740 0.000 0.000 0.178 194 N C 1.744 177.249 175.510 -0.008 0.000 1.018 194 N CA 0.886 53.926 53.050 -0.017 0.000 0.882 194 N CB 0.154 38.630 38.487 -0.020 0.000 0.984 194 N HN 0.587 nan 8.380 nan 0.000 0.434 195 Q N -0.516 119.274 119.800 -0.018 0.000 2.392 195 Q HA 0.092 4.432 4.340 0.000 0.000 0.203 195 Q C -0.743 175.267 176.000 0.017 0.000 0.917 195 Q CA 0.506 56.309 55.803 -0.001 0.000 0.939 195 Q CB 0.556 29.289 28.738 -0.008 0.000 1.063 195 Q HN -0.118 nan 8.270 nan 0.000 0.516 196 D N -0.410 120.002 120.400 0.020 0.000 2.349 196 D HA 0.165 4.805 4.640 0.000 0.000 0.224 196 D C -0.388 175.952 176.300 0.067 0.000 1.323 196 D CA 0.071 54.101 54.000 0.049 0.000 0.917 196 D CB 0.777 41.612 40.800 0.058 0.000 1.524 196 D HN 0.092 nan 8.370 nan 0.000 0.505 197 A N 3.127 126.008 122.820 0.102 0.000 2.248 197 A HA -0.057 4.263 4.320 0.000 0.000 0.210 197 A C 1.374 179.185 177.584 0.379 0.000 1.174 197 A CA 0.879 53.028 52.037 0.187 0.000 0.750 197 A CB 0.039 19.139 19.000 0.166 0.000 0.780 197 A HN 0.415 nan 8.150 nan 0.000 0.478 198 K N -0.293 120.275 120.400 0.280 0.000 2.447 198 K HA 0.079 4.399 4.320 0.000 0.000 0.205 198 K C 0.068 176.845 176.600 0.296 0.000 1.059 198 K CA -0.427 56.051 56.287 0.318 0.000 1.065 198 K CB 0.249 32.854 32.500 0.174 0.000 0.885 198 K HN 0.278 nan 8.250 nan 0.000 0.545 199 N N 1.597 120.420 118.700 0.204 0.000 2.394 199 N HA -0.139 4.601 4.740 0.000 0.000 0.277 199 N C 0.515 176.094 175.510 0.115 0.000 1.346 199 N CA 0.488 53.609 53.050 0.118 0.000 0.910 199 N CB 0.154 38.659 38.487 0.030 0.000 1.201 199 N HN 0.183 nan 8.380 nan 0.000 0.488 200 Y N 4.656 124.930 120.300 -0.042 0.000 2.165 200 Y HA -0.262 4.288 4.550 0.000 0.000 0.286 200 Y C 2.076 177.800 175.900 -0.294 0.000 1.155 200 Y CA 1.766 59.792 58.100 -0.123 0.000 1.164 200 Y CB 0.017 38.332 38.460 -0.242 0.000 0.978 200 Y HN 0.711 nan 8.280 nan 0.000 0.513 201 H N -1.220 117.697 119.070 -0.255 0.000 2.352 201 H HA -0.160 4.396 4.556 0.000 0.000 0.299 201 H C 2.339 176.988 175.328 -1.132 0.000 1.097 201 H CA 1.305 56.892 56.048 -0.769 0.000 1.311 201 H CB -0.713 28.325 29.762 -1.207 0.000 1.377 201 H HN 0.486 nan 8.280 nan 0.000 0.504 202 A N 0.858 123.169 122.820 -0.848 0.000 1.877 202 A HA -0.174 4.146 4.320 0.000 0.000 0.216 202 A C 2.315 179.586 177.584 -0.520 0.000 1.186 202 A CA 1.349 52.906 52.037 -0.799 0.000 0.620 202 A CB -1.206 17.487 19.000 -0.511 0.000 0.822 202 A HN 0.440 nan 8.150 nan 0.000 0.443 203 W N -0.372 120.737 121.300 -0.318 0.000 2.363 203 W HA -0.127 4.533 4.660 0.000 0.000 0.296 203 W C 2.642 178.971 176.519 -0.316 0.000 1.212 203 W CA 1.420 58.592 57.345 -0.288 0.000 1.260 203 W CB -0.177 29.071 29.460 -0.354 0.000 1.131 203 W HN 0.509 nan 8.180 nan 0.000 0.530 204 Q N -0.449 119.250 119.800 -0.168 0.000 2.050 204 Q HA -0.294 4.046 4.340 0.000 0.000 0.202 204 Q C 2.099 178.101 176.000 0.004 0.000 0.980 204 Q CA 2.081 57.810 55.803 -0.123 0.000 0.840 204 Q CB -0.389 28.285 28.738 -0.107 0.000 0.898 204 Q HN 0.381 nan 8.270 nan 0.000 0.424 205 H N -0.071 118.925 119.070 -0.123 0.000 2.387 205 H HA -0.046 4.510 4.556 0.000 0.000 0.299 205 H C 2.076 177.509 175.328 0.175 0.000 1.090 205 H CA 1.917 58.018 56.048 0.088 0.000 1.332 205 H CB 0.124 29.950 29.762 0.108 0.000 1.386 205 H HN 0.119 nan 8.280 nan 0.000 0.516 206 R N 0.050 120.586 120.500 0.060 0.000 2.073 206 R HA -0.143 4.197 4.340 0.000 0.000 0.234 206 R C 2.290 178.577 176.300 -0.022 0.000 1.134 206 R CA 1.880 57.979 56.100 -0.002 0.000 0.952 206 R CB -0.014 30.246 30.300 -0.068 0.000 0.850 206 R HN 0.519 nan 8.270 nan 0.000 0.433 207 Q N -1.021 118.740 119.800 -0.065 0.000 2.124 207 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 207 Q C 1.726 177.736 176.000 0.015 0.000 0.977 207 Q CA 1.659 57.347 55.803 -0.192 0.000 0.850 207 Q CB -0.241 28.148 28.738 -0.581 0.000 0.901 207 Q HN 0.468 nan 8.270 nan 0.000 0.429 208 W N 0.953 122.193 121.300 -0.101 0.000 2.354 208 W HA -0.223 4.437 4.660 0.000 0.000 0.315 208 W C 1.849 178.347 176.519 -0.035 0.000 1.206 208 W CA 1.474 58.787 57.345 -0.053 0.000 1.290 208 W CB -0.489 28.920 29.460 -0.085 0.000 1.152 208 W HN -0.177 nan 8.180 nan 0.000 0.489 209 V N 1.583 121.334 119.914 -0.273 0.000 2.233 209 V HA -0.365 3.755 4.120 0.000 0.000 0.247 209 V C 2.351 178.248 176.094 -0.327 0.000 1.050 209 V CA 2.433 64.467 62.300 -0.444 0.000 1.010 209 V CB -1.170 30.513 31.823 -0.233 0.000 0.637 209 V HN 0.248 nan 8.190 nan 0.000 0.444 210 I N -0.432 119.959 120.570 -0.298 0.000 2.194 210 I HA -0.378 3.792 4.170 0.000 0.000 0.246 210 I C 2.665 178.372 176.117 -0.684 0.000 1.093 210 I CA 2.166 63.167 61.300 -0.498 0.000 1.355 210 I CB -0.343 37.365 38.000 -0.485 0.000 1.046 210 I HN 0.399 nan 8.210 nan 0.000 0.413 211 Q N 0.719 120.283 119.800 -0.394 0.000 2.016 211 Q HA -0.264 4.076 4.340 0.000 0.000 0.200 211 Q C 2.098 177.986 176.000 -0.185 0.000 0.978 211 Q CA 1.726 57.445 55.803 -0.141 0.000 0.833 211 Q CB -0.017 28.804 28.738 0.138 0.000 0.895 211 Q HN 0.266 nan 8.270 nan 0.000 0.427 212 E N -0.477 119.477 120.200 -0.410 0.000 2.118 212 E HA -0.160 4.190 4.350 0.000 0.000 0.195 212 E C 0.427 176.612 176.600 -0.690 0.000 0.992 212 E CA 1.336 57.364 56.400 -0.620 0.000 0.804 212 E CB -0.036 28.987 29.700 -1.129 0.000 0.741 212 E HN 0.432 nan 8.360 nan 0.000 0.458 213 F N -0.002 119.729 119.950 -0.365 0.000 2.668 213 F HA 0.388 4.915 4.527 0.000 0.000 0.301 213 F C -0.107 175.579 175.800 -0.191 0.000 1.106 213 F CA -0.339 57.516 58.000 -0.243 0.000 1.289 213 F CB 0.158 39.005 39.000 -0.255 0.000 1.006 213 F HN -0.221 nan 8.300 nan 0.000 0.535 214 R N 1.276 121.728 120.500 -0.080 0.000 3.092 214 R HA -0.191 4.149 4.340 0.000 0.000 0.245 214 R C -0.735 175.485 176.300 -0.134 0.000 0.881 214 R CA 0.268 56.354 56.100 -0.023 0.000 0.614 214 R CB -2.154 28.249 30.300 0.172 0.000 1.128 214 R HN 0.382 nan 8.270 nan 0.000 0.483 215 L N 0.076 121.037 121.223 -0.436 0.000 2.956 215 L HA 0.189 4.529 4.340 0.000 0.000 0.232 215 L C 0.867 177.545 176.870 -0.321 0.000 1.291 215 L CA -0.369 54.304 54.840 -0.278 0.000 1.122 215 L CB -0.089 41.828 42.059 -0.236 0.000 1.461 215 L HN 0.370 nan 8.230 nan 0.000 0.470 216 W N -0.794 120.487 121.300 -0.032 0.000 2.576 216 W HA 0.012 4.672 4.660 0.000 0.000 0.270 216 W C 1.720 178.215 176.519 -0.039 0.000 1.255 216 W CA -0.167 57.150 57.345 -0.048 0.000 1.314 216 W CB -0.174 29.230 29.460 -0.095 0.000 1.101 216 W HN 0.316 nan 8.180 nan 0.000 0.595 217 D N 0.599 121.098 120.400 0.165 0.000 2.218 217 D HA -0.255 4.385 4.640 0.000 0.000 0.194 217 D C 0.898 177.234 176.300 0.060 0.000 1.007 217 D CA 1.844 55.896 54.000 0.087 0.000 0.879 217 D CB -0.535 40.296 40.800 0.051 0.000 0.918 217 D HN 0.405 nan 8.370 nan 0.000 0.449 218 N N -1.277 117.453 118.700 0.049 0.000 2.171 218 N HA 0.053 4.793 4.740 0.000 0.000 0.212 218 N C 0.952 176.513 175.510 0.084 0.000 1.184 218 N CA -0.154 52.925 53.050 0.047 0.000 0.888 218 N CB 0.742 39.241 38.487 0.020 0.000 1.038 218 N HN -0.071 nan 8.380 nan 0.000 0.517 219 E N 1.452 121.716 120.200 0.106 0.000 2.072 219 E HA -0.089 4.261 4.350 0.000 0.000 0.191 219 E C 1.662 178.372 176.600 0.184 0.000 0.985 219 E CA 0.778 57.284 56.400 0.178 0.000 0.801 219 E CB -0.085 29.738 29.700 0.205 0.000 0.750 219 E HN 0.200 nan 8.360 nan 0.000 0.452 220 L N 0.960 122.247 121.223 0.107 0.000 2.127 220 L HA -0.182 4.158 4.340 0.000 0.000 0.211 220 L C 2.263 179.131 176.870 -0.004 0.000 1.089 220 L CA 1.949 56.804 54.840 0.025 0.000 0.757 220 L CB -0.568 41.472 42.059 -0.031 0.000 0.899 220 L HN 0.283 nan 8.230 nan 0.000 0.434 221 Q N -2.138 117.685 119.800 0.039 0.000 2.083 221 Q HA -0.256 4.084 4.340 0.000 0.000 0.198 221 Q C 2.254 178.296 176.000 0.070 0.000 0.969 221 Q CA 1.516 57.337 55.803 0.030 0.000 0.838 221 Q CB -0.369 28.395 28.738 0.044 0.000 0.900 221 Q HN 0.601 nan 8.270 nan 0.000 0.436 222 Y N 0.672 120.973 120.300 0.002 0.000 2.165 222 Y HA -0.251 4.299 4.550 0.000 0.000 0.286 222 Y C 1.980 177.895 175.900 0.025 0.000 1.155 222 Y CA 1.533 59.646 58.100 0.021 0.000 1.164 222 Y CB -0.469 38.018 38.460 0.045 0.000 0.978 222 Y HN -0.048 nan 8.280 nan 0.000 0.513 223 V N 0.571 120.480 119.914 -0.009 0.000 2.255 223 V HA -0.327 3.793 4.120 0.000 0.000 0.247 223 V C 2.218 178.184 176.094 -0.214 0.000 1.051 223 V CA 2.317 64.534 62.300 -0.138 0.000 1.018 223 V CB -0.696 31.072 31.823 -0.091 0.000 0.641 223 V HN 0.394 nan 8.190 nan 0.000 0.445 224 D N -0.760 119.540 120.400 -0.166 0.000 2.158 224 D HA -0.208 4.432 4.640 0.000 0.000 0.197 224 D C 2.210 178.447 176.300 -0.106 0.000 0.995 224 D CA 1.362 55.279 54.000 -0.137 0.000 0.846 224 D CB -0.161 40.572 40.800 -0.112 0.000 0.941 224 D HN 0.434 nan 8.370 nan 0.000 0.456 225 Q N 0.403 120.132 119.800 -0.118 0.000 2.046 225 Q HA -0.079 4.261 4.340 0.000 0.000 0.200 225 Q C 2.535 178.444 176.000 -0.152 0.000 0.975 225 Q CA 0.605 56.344 55.803 -0.107 0.000 0.836 225 Q CB -0.200 28.490 28.738 -0.080 0.000 0.896 225 Q HN 0.337 nan 8.270 nan 0.000 0.428 226 L N 0.452 121.518 121.223 -0.261 0.000 2.093 226 L HA -0.153 4.187 4.340 0.000 0.000 0.208 226 L C 2.499 179.277 176.870 -0.154 0.000 1.085 226 L CA 0.575 55.279 54.840 -0.228 0.000 0.755 226 L CB -0.305 41.571 42.059 -0.306 0.000 0.904 226 L HN 0.249 nan 8.230 nan 0.000 0.435 227 L N -0.579 120.529 121.223 -0.193 0.000 2.265 227 L HA -0.216 4.124 4.340 0.000 0.000 0.215 227 L C 2.736 179.551 176.870 -0.091 0.000 1.117 227 L CA 0.887 55.611 54.840 -0.193 0.000 0.782 227 L CB -0.330 41.540 42.059 -0.315 0.000 0.914 227 L HN 0.101 nan 8.230 nan 0.000 0.441 228 K N -0.608 119.750 120.400 -0.070 0.000 2.167 228 K HA -0.075 4.245 4.320 0.000 0.000 0.203 228 K C 1.785 178.373 176.600 -0.021 0.000 1.052 228 K CA 0.847 57.114 56.287 -0.033 0.000 0.956 228 K CB -0.237 32.248 32.500 -0.025 0.000 0.735 228 K HN 0.526 nan 8.250 nan 0.000 0.451 229 E N 0.167 120.349 120.200 -0.031 0.000 2.208 229 E HA -0.094 4.256 4.350 0.000 0.000 0.193 229 E C 0.155 176.759 176.600 0.006 0.000 0.988 229 E CA 1.024 57.416 56.400 -0.012 0.000 0.828 229 E CB 0.176 29.865 29.700 -0.020 0.000 0.763 229 E HN 0.260 nan 8.360 nan 0.000 0.478 230 D N -0.471 119.933 120.400 0.006 0.000 2.362 230 D HA -0.039 4.601 4.640 0.000 0.000 0.228 230 D C -0.067 176.265 176.300 0.055 0.000 1.326 230 D CA -0.180 53.842 54.000 0.037 0.000 0.927 230 D CB 0.859 41.687 40.800 0.045 0.000 1.501 230 D HN -0.126 nan 8.370 nan 0.000 0.519 231 V N 4.383 124.345 119.914 0.080 0.000 3.186 231 V HA -0.015 4.105 4.120 0.000 0.000 0.270 231 V C 1.672 177.946 176.094 0.299 0.000 1.149 231 V CA 1.476 63.876 62.300 0.166 0.000 1.160 231 V CB -0.362 31.551 31.823 0.151 0.000 0.758 231 V HN 0.438 nan 8.190 nan 0.000 0.516 232 R N 0.246 120.857 120.500 0.184 0.000 2.334 232 R HA 0.122 4.462 4.340 0.000 0.000 0.216 232 R C 0.722 177.115 176.300 0.155 0.000 0.905 232 R CA -0.152 56.043 56.100 0.158 0.000 1.064 232 R CB -0.131 30.233 30.300 0.107 0.000 1.046 232 R HN 0.388 nan 8.270 nan 0.000 0.508 233 N N 1.801 120.597 118.700 0.160 0.000 2.406 233 N HA -0.073 4.667 4.740 0.000 0.000 0.269 233 N C 0.517 176.113 175.510 0.143 0.000 1.210 233 N CA 0.254 53.369 53.050 0.109 0.000 0.966 233 N CB 0.462 38.986 38.487 0.061 0.000 1.293 233 N HN 0.031 nan 8.380 nan 0.000 0.491 234 N N 1.879 120.637 118.700 0.097 0.000 2.205 234 N HA -0.130 4.610 4.740 0.000 0.000 0.186 234 N C 1.071 176.555 175.510 -0.042 0.000 1.015 234 N CA 1.407 54.499 53.050 0.071 0.000 0.862 234 N CB 0.231 38.720 38.487 0.003 0.000 0.986 234 N HN 0.382 nan 8.380 nan 0.000 0.429 235 S N -1.061 114.519 115.700 -0.200 0.000 2.383 235 S HA -0.059 4.411 4.470 0.000 0.000 0.227 235 S C 1.949 176.063 174.600 -0.809 0.000 1.026 235 S CA 0.969 58.812 58.200 -0.595 0.000 0.981 235 S CB -0.182 62.508 63.200 -0.849 0.000 0.818 235 S HN 0.192 nan 8.310 nan 0.000 0.472 236 V N -0.174 119.423 119.914 -0.529 0.000 2.453 236 V HA -0.114 4.006 4.120 0.000 0.000 0.247 236 V C 1.835 177.714 176.094 -0.357 0.000 1.048 236 V CA 1.197 63.207 62.300 -0.483 0.000 1.049 236 V CB -0.779 30.860 31.823 -0.307 0.000 0.672 236 V HN 0.559 nan 8.190 nan 0.000 0.457 237 W N 0.626 121.781 121.300 -0.241 0.000 2.363 237 W HA -0.144 4.516 4.660 0.000 0.000 0.296 237 W C 2.505 178.948 176.519 -0.126 0.000 1.212 237 W CA 1.712 58.928 57.345 -0.214 0.000 1.260 237 W CB -0.532 28.824 29.460 -0.173 0.000 1.131 237 W HN 0.302 nan 8.180 nan 0.000 0.530 238 N N 0.166 118.902 118.700 0.060 0.000 2.142 238 N HA -0.244 4.496 4.740 0.000 0.000 0.186 238 N C 1.736 177.306 175.510 0.099 0.000 1.023 238 N CA 1.709 54.797 53.050 0.064 0.000 0.852 238 N CB -0.354 38.082 38.487 -0.085 0.000 0.998 238 N HN 0.011 nan 8.380 nan 0.000 0.424 239 Q N 0.774 120.517 119.800 -0.094 0.000 2.124 239 Q HA -0.077 4.264 4.340 0.000 0.000 0.202 239 Q C 2.081 178.218 176.000 0.229 0.000 0.977 239 Q CA 1.394 57.236 55.803 0.065 0.000 0.850 239 Q CB -0.239 28.450 28.738 -0.083 0.000 0.901 239 Q HN 0.344 nan 8.270 nan 0.000 0.429 240 R N -1.013 119.531 120.500 0.073 0.000 2.073 240 R HA -0.206 4.134 4.340 0.000 0.000 0.234 240 R C 2.358 178.812 176.300 0.258 0.000 1.134 240 R CA 1.666 57.795 56.100 0.049 0.000 0.952 240 R CB -0.539 29.627 30.300 -0.224 0.000 0.850 240 R HN 0.514 nan 8.270 nan 0.000 0.433 241 H N -0.240 119.039 119.070 0.349 0.000 2.387 241 H HA -0.182 4.374 4.556 0.000 0.000 0.299 241 H C 1.845 177.410 175.328 0.395 0.000 1.090 241 H CA 1.861 58.223 56.048 0.523 0.000 1.332 241 H CB -0.242 29.832 29.762 0.520 0.000 1.386 241 H HN 0.251 nan 8.280 nan 0.000 0.516 242 F N 1.254 121.402 119.950 0.329 0.000 2.069 242 F HA -0.209 4.318 4.527 0.000 0.000 0.298 242 F C 2.374 178.318 175.800 0.241 0.000 1.113 242 F CA 1.629 59.800 58.000 0.284 0.000 1.214 242 F CB -0.914 38.245 39.000 0.266 0.000 0.978 242 F HN -0.044 nan 8.300 nan 0.000 0.474 243 V N 1.328 121.305 119.914 0.105 0.000 2.233 243 V HA -0.344 3.776 4.120 0.000 0.000 0.247 243 V C 2.555 178.518 176.094 -0.219 0.000 1.050 243 V CA 2.404 64.700 62.300 -0.006 0.000 1.010 243 V CB -0.787 31.123 31.823 0.144 0.000 0.637 243 V HN 0.421 nan 8.190 nan 0.000 0.444 244 I N 1.202 121.665 120.570 -0.179 0.000 2.118 244 I HA -0.277 3.893 4.170 0.000 0.000 0.241 244 I C 2.651 178.498 176.117 -0.450 0.000 1.070 244 I CA 2.123 63.207 61.300 -0.360 0.000 1.327 244 I CB -0.645 37.072 38.000 -0.472 0.000 1.034 244 I HN 0.509 nan 8.210 nan 0.000 0.405 245 S N 0.319 115.813 115.700 -0.345 0.000 2.469 245 S HA -0.110 4.360 4.470 0.000 0.000 0.238 245 S C 1.496 175.910 174.600 -0.309 0.000 0.998 245 S CA 0.982 59.035 58.200 -0.246 0.000 0.957 245 S CB -0.416 62.699 63.200 -0.142 0.000 0.764 245 S HN 0.448 nan 8.310 nan 0.000 0.514 246 N N 1.107 119.504 118.700 -0.505 0.000 2.280 246 N HA 0.121 4.861 4.740 0.000 0.000 0.192 246 N C 1.127 176.065 175.510 -0.954 0.000 1.109 246 N CA 1.088 53.667 53.050 -0.786 0.000 0.855 246 N CB 0.772 38.479 38.487 -1.299 0.000 0.974 246 N HN 0.822 nan 8.380 nan 0.000 0.482 247 T N -3.124 111.023 114.554 -0.678 0.000 3.257 247 T HA -0.007 4.343 4.350 0.000 0.000 0.176 247 T C 1.900 176.382 174.700 -0.365 0.000 0.892 247 T CA 0.844 62.610 62.100 -0.556 0.000 1.147 247 T CB -0.633 67.963 68.868 -0.453 0.000 1.840 247 T HN 0.000 nan 8.240 nan 0.000 0.375 248 T N -0.256 114.108 114.554 -0.317 0.000 2.904 248 T HA 0.414 4.764 4.350 0.000 0.000 0.267 248 T C 1.491 176.039 174.700 -0.254 0.000 1.059 248 T CA 1.065 63.012 62.100 -0.254 0.000 1.137 248 T CB -1.333 67.392 68.868 -0.238 0.000 0.879 248 T HN 1.761 nan 8.240 nan 0.000 0.467 249 G N 0.265 108.864 108.800 -0.335 0.000 2.796 249 G HA2 -0.161 3.799 3.960 0.000 0.000 0.571 249 G HA3 -0.161 3.799 3.960 0.000 0.000 0.571 249 G C -0.238 174.462 174.900 -0.334 0.000 1.370 249 G CA -0.153 44.789 45.100 -0.263 0.000 0.856 249 G HN 0.366 nan 8.290 nan 0.000 0.538 250 Y N 0.195 120.441 120.300 -0.090 0.000 2.458 250 Y HA 0.320 4.870 4.550 0.000 0.000 0.256 250 Y C 2.728 178.609 175.900 -0.032 0.000 1.159 250 Y CA 0.918 58.981 58.100 -0.062 0.000 1.261 250 Y CB 0.871 39.294 38.460 -0.062 0.000 1.119 250 Y HN 0.430 nan 8.280 nan 0.000 0.524 251 S N -0.548 115.197 115.700 0.075 0.000 2.428 251 S HA -0.130 4.340 4.470 0.000 0.000 0.230 251 S C 0.600 175.219 174.600 0.032 0.000 1.014 251 S CA 0.731 58.964 58.200 0.054 0.000 0.957 251 S CB -0.250 62.966 63.200 0.027 0.000 0.784 251 S HN 0.375 nan 8.310 nan 0.000 0.499 252 D N 1.636 122.036 120.400 -0.001 0.000 2.348 252 D HA 0.079 4.719 4.640 0.000 0.000 0.259 252 D C 0.971 177.279 176.300 0.014 0.000 1.296 252 D CA -0.030 53.964 54.000 -0.010 0.000 0.931 252 D CB 0.280 41.053 40.800 -0.046 0.000 1.067 252 D HN 0.090 nan 8.370 nan 0.000 0.503 253 R N 2.905 123.425 120.500 0.033 0.000 2.185 253 R HA -0.214 4.126 4.340 0.000 0.000 0.247 253 R C 1.848 178.172 176.300 0.039 0.000 1.159 253 R CA 1.483 57.614 56.100 0.053 0.000 0.988 253 R CB -0.104 30.230 30.300 0.055 0.000 0.871 253 R HN 0.515 nan 8.270 nan 0.000 0.458 254 A N 0.423 123.253 122.820 0.016 0.000 1.898 254 A HA -0.088 4.232 4.320 0.000 0.000 0.216 254 A C 2.318 179.903 177.584 0.002 0.000 1.181 254 A CA 1.253 53.294 52.037 0.007 0.000 0.620 254 A CB -0.308 18.687 19.000 -0.008 0.000 0.819 254 A HN 0.113 nan 8.150 nan 0.000 0.442 255 V N -0.226 119.678 119.914 -0.017 0.000 2.307 255 V HA -0.200 3.920 4.120 0.000 0.000 0.245 255 V C 2.459 178.567 176.094 0.023 0.000 1.045 255 V CA 1.769 64.044 62.300 -0.042 0.000 1.024 255 V CB -0.918 30.829 31.823 -0.126 0.000 0.651 255 V HN 0.548 nan 8.190 nan 0.000 0.449 256 L N 0.585 121.849 121.223 0.069 0.000 2.013 256 L HA -0.233 4.107 4.340 0.000 0.000 0.212 256 L C 2.485 179.406 176.870 0.084 0.000 1.073 256 L CA 2.500 57.419 54.840 0.132 0.000 0.753 256 L CB -0.762 41.365 42.059 0.114 0.000 0.890 256 L HN 0.501 nan 8.230 nan 0.000 0.432 257 E N -0.737 119.499 120.200 0.060 0.000 2.051 257 E HA -0.294 4.056 4.350 0.000 0.000 0.192 257 E C 2.455 179.091 176.600 0.060 0.000 0.991 257 E CA 1.173 57.603 56.400 0.049 0.000 0.799 257 E CB -0.258 29.469 29.700 0.045 0.000 0.748 257 E HN 0.465 nan 8.360 nan 0.000 0.449 258 R N 0.268 120.802 120.500 0.057 0.000 2.091 258 R HA -0.181 4.159 4.340 0.000 0.000 0.238 258 R C 2.015 178.392 176.300 0.129 0.000 1.136 258 R CA 1.683 57.823 56.100 0.065 0.000 0.959 258 R CB -0.041 30.272 30.300 0.022 0.000 0.856 258 R HN 0.156 nan 8.270 nan 0.000 0.437 259 E N 0.139 120.433 120.200 0.158 0.000 2.047 259 E HA -0.115 4.236 4.350 0.000 0.000 0.191 259 E C 2.116 178.895 176.600 0.300 0.000 0.987 259 E CA 1.110 57.687 56.400 0.295 0.000 0.799 259 E CB -0.387 29.548 29.700 0.390 0.000 0.752 259 E HN 0.174 nan 8.360 nan 0.000 0.449 260 V N 1.763 121.767 119.914 0.150 0.000 2.392 260 V HA -0.245 3.875 4.120 0.000 0.000 0.249 260 V C 2.511 178.637 176.094 0.054 0.000 1.059 260 V CA 1.554 63.888 62.300 0.056 0.000 1.051 260 V CB -0.401 31.397 31.823 -0.042 0.000 0.658 260 V HN 0.200 nan 8.190 nan 0.000 0.455 261 Q N -0.926 118.921 119.800 0.078 0.000 2.046 261 Q HA -0.210 4.131 4.340 0.000 0.000 0.200 261 Q C 2.138 178.193 176.000 0.091 0.000 0.975 261 Q CA 2.038 57.875 55.803 0.056 0.000 0.836 261 Q CB -0.598 28.178 28.738 0.063 0.000 0.896 261 Q HN 0.772 nan 8.270 nan 0.000 0.428 262 Y N 1.264 121.592 120.300 0.046 0.000 2.151 262 Y HA -0.258 4.292 4.550 0.000 0.000 0.284 262 Y C 2.182 178.137 175.900 0.093 0.000 1.166 262 Y CA 2.247 60.381 58.100 0.056 0.000 1.163 262 Y CB -0.400 38.101 38.460 0.068 0.000 0.974 262 Y HN 0.103 nan 8.280 nan 0.000 0.511 263 T N 1.107 115.762 114.554 0.168 0.000 2.737 263 T HA -0.167 4.183 4.350 0.000 0.000 0.265 263 T C 2.050 176.657 174.700 -0.156 0.000 1.038 263 T CA 1.686 63.846 62.100 0.099 0.000 1.144 263 T CB -0.604 68.410 68.868 0.243 0.000 0.866 263 T HN 0.317 nan 8.240 nan 0.000 0.434 264 L N 1.157 122.277 121.223 -0.171 0.000 2.127 264 L HA -0.151 4.189 4.340 0.000 0.000 0.211 264 L C 3.009 179.753 176.870 -0.209 0.000 1.089 264 L CA 1.196 55.886 54.840 -0.250 0.000 0.757 264 L CB -0.615 41.326 42.059 -0.198 0.000 0.899 264 L HN 0.225 nan 8.230 nan 0.000 0.434 265 E N -0.760 119.338 120.200 -0.170 0.000 2.072 265 E HA -0.179 4.171 4.350 0.000 0.000 0.191 265 E C 2.191 178.691 176.600 -0.167 0.000 0.985 265 E CA 1.222 57.529 56.400 -0.155 0.000 0.801 265 E CB -0.195 29.419 29.700 -0.143 0.000 0.750 265 E HN 0.385 nan 8.360 nan 0.000 0.452 266 M N -0.324 119.140 119.600 -0.227 0.000 2.175 266 M HA 0.066 4.546 4.480 0.000 0.000 0.264 266 M C 2.366 178.612 176.300 -0.090 0.000 1.063 266 M CA 1.299 56.514 55.300 -0.143 0.000 1.119 266 M CB -0.971 31.593 32.600 -0.060 0.000 1.377 266 M HN 0.248 nan 8.290 nan 0.000 0.415 267 I N 0.631 121.090 120.570 -0.186 0.000 2.286 267 I HA -0.282 3.888 4.170 0.000 0.000 0.248 267 I C 2.876 178.988 176.117 -0.008 0.000 1.115 267 I CA 1.718 62.900 61.300 -0.198 0.000 1.392 267 I CB -0.740 36.953 38.000 -0.512 0.000 1.065 267 I HN 0.349 nan 8.210 nan 0.000 0.418 268 K N 0.711 121.080 120.400 -0.051 0.000 2.148 268 K HA -0.124 4.196 4.320 0.000 0.000 0.204 268 K C 1.828 178.533 176.600 0.175 0.000 1.050 268 K CA 1.231 57.545 56.287 0.046 0.000 0.942 268 K CB -0.930 31.515 32.500 -0.091 0.000 0.724 268 K HN 0.149 nan 8.250 nan 0.000 0.446 269 L N -0.408 120.860 121.223 0.074 0.000 2.109 269 L HA 0.087 4.427 4.340 0.000 0.000 0.207 269 L C 0.480 177.406 176.870 0.094 0.000 1.086 269 L CA 1.045 55.928 54.840 0.072 0.000 0.760 269 L CB 0.538 42.614 42.059 0.028 0.000 0.910 269 L HN 0.157 nan 8.230 nan 0.000 0.437 270 V N -0.465 119.515 119.914 0.110 0.000 2.658 270 V HA 0.198 4.318 4.120 0.000 0.000 0.259 270 V C -1.800 174.412 176.094 0.196 0.000 0.933 270 V CA -0.747 61.636 62.300 0.139 0.000 0.871 270 V CB 1.263 33.159 31.823 0.121 0.000 1.062 270 V HN 0.020 nan 8.190 nan 0.000 0.479 271 P HA -0.156 nan 4.420 nan 0.000 0.218 271 P C 0.593 178.199 177.300 0.510 0.000 1.146 271 P CA 1.260 64.597 63.100 0.394 0.000 0.813 271 P CB 0.049 31.966 31.700 0.362 0.000 0.778 272 H N -0.146 119.111 119.070 0.312 0.000 2.638 272 H HA 0.380 4.936 4.556 0.000 0.000 0.242 272 H C -0.574 174.981 175.328 0.378 0.000 1.610 272 H CA -0.577 55.699 56.048 0.380 0.000 1.275 272 H CB -1.132 28.757 29.762 0.211 0.000 1.583 272 H HN -0.187 nan 8.280 nan 0.000 0.556 273 N N 2.782 121.613 118.700 0.218 0.000 2.621 273 N HA 0.005 4.745 4.740 0.000 0.000 0.271 273 N C 0.606 175.929 175.510 -0.311 0.000 1.181 273 N CA -0.342 52.692 53.050 -0.027 0.000 0.805 273 N CB 0.850 39.337 38.487 -0.001 0.000 1.351 273 N HN 0.677 nan 8.380 nan 0.000 0.539 274 E N 1.253 120.999 120.200 -0.757 0.000 2.097 274 E HA -0.183 4.167 4.350 0.000 0.000 0.196 274 E C 0.725 177.039 176.600 -0.477 0.000 1.000 274 E CA 1.443 57.264 56.400 -0.963 0.000 0.804 274 E CB 0.346 29.581 29.700 -0.774 0.000 0.740 274 E HN 0.589 nan 8.360 nan 0.000 0.454 275 S N 0.248 115.690 115.700 -0.430 0.000 2.353 275 S HA -0.223 4.247 4.470 0.000 0.000 0.222 275 S C 2.037 176.071 174.600 -0.944 0.000 1.035 275 S CA 1.221 59.096 58.200 -0.541 0.000 1.025 275 S CB -0.350 62.562 63.200 -0.479 0.000 0.902 275 S HN 0.496 nan 8.310 nan 0.000 0.440 276 A N 0.523 122.648 122.820 -1.159 0.000 1.883 276 A HA -0.142 4.178 4.320 0.000 0.000 0.217 276 A C 1.880 179.026 177.584 -0.731 0.000 1.186 276 A CA 1.518 52.708 52.037 -1.412 0.000 0.624 276 A CB -1.148 17.307 19.000 -0.908 0.000 0.822 276 A HN 0.672 nan 8.150 nan 0.000 0.444 277 W N 0.397 121.451 121.300 -0.411 0.000 2.363 277 W HA -0.129 4.532 4.660 0.000 0.000 0.296 277 W C 2.217 178.670 176.519 -0.110 0.000 1.212 277 W CA 1.165 58.409 57.345 -0.168 0.000 1.260 277 W CB -0.302 29.085 29.460 -0.123 0.000 1.131 277 W HN 0.324 nan 8.180 nan 0.000 0.530 278 N N -0.807 117.881 118.700 -0.019 0.000 2.166 278 N HA -0.227 4.513 4.740 0.000 0.000 0.186 278 N C 1.419 176.919 175.510 -0.018 0.000 1.019 278 N CA 1.442 54.471 53.050 -0.035 0.000 0.856 278 N CB -0.988 37.440 38.487 -0.098 0.000 0.993 278 N HN 0.229 nan 8.380 nan 0.000 0.426 279 Y N 1.538 121.723 120.300 -0.192 0.000 2.133 279 Y HA -0.138 4.412 4.550 0.000 0.000 0.287 279 Y C 2.313 178.199 175.900 -0.024 0.000 1.134 279 Y CA 1.003 59.062 58.100 -0.069 0.000 1.133 279 Y CB -0.680 37.782 38.460 0.002 0.000 0.987 279 Y HN -0.038 nan 8.280 nan 0.000 0.502 280 L N 1.356 122.574 121.223 -0.008 0.000 1.971 280 L HA -0.254 4.086 4.340 0.000 0.000 0.215 280 L C 2.501 179.406 176.870 0.059 0.000 1.072 280 L CA 2.620 57.450 54.840 -0.018 0.000 0.758 280 L CB -1.066 40.980 42.059 -0.021 0.000 0.889 280 L HN 0.313 nan 8.230 nan 0.000 0.433 281 K N -1.055 119.464 120.400 0.198 0.000 2.147 281 K HA -0.124 4.196 4.320 0.000 0.000 0.205 281 K C 1.963 178.488 176.600 -0.126 0.000 1.049 281 K CA 1.265 57.545 56.287 -0.013 0.000 0.936 281 K CB -0.575 31.782 32.500 -0.239 0.000 0.722 281 K HN 0.531 nan 8.250 nan 0.000 0.446 282 G N 2.335 111.043 108.800 -0.152 0.000 2.459 282 G HA2 -0.249 3.712 3.960 0.000 0.000 0.217 282 G HA3 -0.249 3.712 3.960 0.000 0.000 0.217 282 G C 1.484 176.223 174.900 -0.269 0.000 1.183 282 G CA 1.149 46.124 45.100 -0.208 0.000 0.776 282 G HN 0.538 nan 8.290 nan 0.000 0.552 283 I N -2.035 118.291 120.570 -0.406 0.000 3.334 283 I HA 0.262 4.432 4.170 0.000 0.000 0.282 283 I C 1.752 177.685 176.117 -0.306 0.000 1.313 283 I CA 0.771 61.764 61.300 -0.512 0.000 1.396 283 I CB -0.045 37.467 38.000 -0.814 0.000 1.054 283 I HN 0.127 nan 8.210 nan 0.000 0.495 284 L N 0.364 121.464 121.223 -0.205 0.000 2.766 284 L HA 0.092 4.432 4.340 0.000 0.000 0.241 284 L C 2.566 179.415 176.870 -0.035 0.000 1.080 284 L CA 0.265 55.023 54.840 -0.137 0.000 0.909 284 L CB -0.183 41.766 42.059 -0.184 0.000 1.277 284 L HN 0.216 nan 8.230 nan 0.000 0.510 285 Q N 0.155 119.913 119.800 -0.071 0.000 2.197 285 Q HA -0.244 4.096 4.340 0.000 0.000 0.207 285 Q C 0.884 176.878 176.000 -0.011 0.000 0.984 285 Q CA 2.051 57.822 55.803 -0.053 0.000 0.869 285 Q CB -0.289 28.391 28.738 -0.096 0.000 0.906 285 Q HN 0.330 nan 8.270 nan 0.000 0.426 286 D N 0.485 120.878 120.400 -0.011 0.000 2.249 286 D HA -0.049 4.591 4.640 0.000 0.000 0.205 286 D C 1.856 178.183 176.300 0.044 0.000 0.962 286 D CA 0.689 54.696 54.000 0.012 0.000 0.860 286 D CB 0.059 40.861 40.800 0.003 0.000 0.955 286 D HN 0.382 nan 8.370 nan 0.000 0.505 287 R N 0.330 120.878 120.500 0.080 0.000 2.200 287 R HA 0.213 4.553 4.340 0.000 0.000 0.208 287 R C 0.826 177.209 176.300 0.139 0.000 1.033 287 R CA 0.723 56.901 56.100 0.130 0.000 1.000 287 R CB -0.193 30.244 30.300 0.228 0.000 0.906 287 R HN 0.035 nan 8.270 nan 0.000 0.462 288 G N 1.571 110.462 108.800 0.152 0.000 3.199 288 G HA2 -0.109 3.851 3.960 0.000 0.000 0.680 288 G HA3 -0.109 3.851 3.960 0.000 0.000 0.680 288 G C 0.234 175.270 174.900 0.228 0.000 1.197 288 G CA -0.554 44.621 45.100 0.125 0.000 1.143 288 G HN 0.103 nan 8.290 nan 0.000 0.492 289 L N 1.416 122.747 121.223 0.180 0.000 2.127 289 L HA -0.163 4.177 4.340 0.000 0.000 0.211 289 L C 3.057 180.079 176.870 0.255 0.000 1.089 289 L CA 2.264 57.251 54.840 0.245 0.000 0.757 289 L CB -0.413 41.715 42.059 0.115 0.000 0.899 289 L HN 0.839 nan 8.230 nan 0.000 0.434 290 S N -0.656 115.125 115.700 0.135 0.000 2.481 290 S HA -0.113 4.358 4.470 0.000 0.000 0.231 290 S C 1.790 176.403 174.600 0.022 0.000 0.996 290 S CA 0.299 58.550 58.200 0.085 0.000 0.942 290 S CB -0.301 62.932 63.200 0.055 0.000 0.768 290 S HN 0.398 nan 8.310 nan 0.000 0.520 291 R N 0.091 120.556 120.500 -0.059 0.000 2.328 291 R HA 0.141 4.481 4.340 0.000 0.000 0.206 291 R C -0.661 175.272 176.300 -0.611 0.000 0.990 291 R CA 0.346 56.255 56.100 -0.317 0.000 1.085 291 R CB -0.152 29.897 30.300 -0.417 0.000 0.998 291 R HN 0.524 nan 8.270 nan 0.000 0.484 292 Y N -0.013 120.308 120.300 0.036 0.000 2.658 292 Y HA 0.220 4.770 4.550 0.000 0.000 0.362 292 Y C -1.546 174.370 175.900 0.027 0.000 1.017 292 Y CA -2.566 55.554 58.100 0.032 0.000 1.134 292 Y CB 0.933 39.417 38.460 0.041 0.000 1.144 292 Y HN -0.026 nan 8.280 nan 0.000 0.655 293 P HA -0.235 nan 4.420 nan 0.000 0.216 293 P C 0.776 178.117 177.300 0.069 0.000 1.154 293 P CA 1.670 64.809 63.100 0.064 0.000 0.865 293 P CB 0.617 32.335 31.700 0.031 0.000 0.789 294 N N -0.602 118.143 118.700 0.076 0.000 2.309 294 N HA -0.091 4.649 4.740 0.000 0.000 0.182 294 N C 1.740 177.274 175.510 0.041 0.000 1.018 294 N CA 0.438 53.521 53.050 0.054 0.000 0.876 294 N CB -1.026 37.493 38.487 0.054 0.000 0.972 294 N HN 0.111 nan 8.380 nan 0.000 0.434 295 L N 0.235 121.496 121.223 0.064 0.000 2.044 295 L HA 0.018 4.358 4.340 0.000 0.000 0.205 295 L C 1.911 178.771 176.870 -0.017 0.000 1.075 295 L CA 1.127 55.970 54.840 0.005 0.000 0.747 295 L CB -0.871 41.200 42.059 0.021 0.000 0.903 295 L HN 0.098 nan 8.230 nan 0.000 0.435 296 L N 0.187 121.425 121.223 0.024 0.000 2.043 296 L HA -0.252 4.088 4.340 0.000 0.000 0.212 296 L C 2.236 179.107 176.870 0.002 0.000 1.075 296 L CA 1.887 56.729 54.840 0.003 0.000 0.752 296 L CB -1.233 40.843 42.059 0.028 0.000 0.891 296 L HN 0.413 nan 8.230 nan 0.000 0.432 297 N N -0.536 118.174 118.700 0.017 0.000 2.106 297 N HA -0.215 4.525 4.740 0.000 0.000 0.188 297 N C 1.862 177.371 175.510 -0.000 0.000 1.029 297 N CA 1.461 54.520 53.050 0.017 0.000 0.848 297 N CB -0.316 38.184 38.487 0.021 0.000 1.007 297 N HN 0.547 nan 8.380 nan 0.000 0.423 298 Q N 0.497 120.288 119.800 -0.014 0.000 2.234 298 Q HA -0.034 4.306 4.340 0.000 0.000 0.206 298 Q C 1.998 177.973 176.000 -0.042 0.000 0.980 298 Q CA 0.899 56.682 55.803 -0.033 0.000 0.869 298 Q CB 0.062 28.770 28.738 -0.050 0.000 0.912 298 Q HN 0.353 nan 8.270 nan 0.000 0.436 299 L N -0.548 120.648 121.223 -0.044 0.000 2.068 299 L HA -0.121 4.219 4.340 0.000 0.000 0.204 299 L C 2.165 179.036 176.870 0.002 0.000 1.076 299 L CA 0.532 55.356 54.840 -0.026 0.000 0.753 299 L CB -0.288 41.733 42.059 -0.062 0.000 0.910 299 L HN 0.271 nan 8.230 nan 0.000 0.439 300 L N -0.175 121.048 121.223 0.001 0.000 2.187 300 L HA -0.249 4.091 4.340 0.000 0.000 0.213 300 L C 2.003 178.886 176.870 0.022 0.000 1.100 300 L CA 0.988 55.839 54.840 0.018 0.000 0.765 300 L CB -0.530 41.549 42.059 0.033 0.000 0.904 300 L HN 0.329 nan 8.230 nan 0.000 0.437 301 D N -0.282 120.127 120.400 0.014 0.000 2.234 301 D HA -0.069 4.571 4.640 0.000 0.000 0.205 301 D C 2.371 178.688 176.300 0.028 0.000 0.962 301 D CA 0.881 54.891 54.000 0.017 0.000 0.855 301 D CB 0.139 40.942 40.800 0.005 0.000 0.951 301 D HN 0.319 nan 8.370 nan 0.000 0.500 302 L N 0.549 121.788 121.223 0.025 0.000 2.156 302 L HA -0.137 4.203 4.340 0.000 0.000 0.208 302 L C 2.572 179.509 176.870 0.111 0.000 1.095 302 L CA 0.600 55.473 54.840 0.055 0.000 0.770 302 L CB -0.286 41.791 42.059 0.031 0.000 0.914 302 L HN 0.001 nan 8.230 nan 0.000 0.439 303 Q N 0.398 120.240 119.800 0.070 0.000 2.124 303 Q HA -0.273 4.068 4.340 0.000 0.000 0.215 303 Q C -0.493 175.539 176.000 0.054 0.000 1.015 303 Q CA 2.837 58.670 55.803 0.051 0.000 0.890 303 Q CB -0.886 27.866 28.738 0.023 0.000 0.966 303 Q HN 0.298 nan 8.270 nan 0.000 0.412 304 P HA -0.205 nan 4.420 nan 0.000 0.213 304 P C 1.408 178.739 177.300 0.051 0.000 1.176 304 P CA 2.516 65.642 63.100 0.043 0.000 0.919 304 P CB -0.171 31.554 31.700 0.042 0.000 0.791 305 S N -2.295 113.464 115.700 0.098 0.000 2.371 305 S HA -0.076 4.394 4.470 0.000 0.000 0.219 305 S C 1.166 175.777 174.600 0.019 0.000 1.040 305 S CA 0.708 58.949 58.200 0.067 0.000 0.958 305 S CB -1.452 61.821 63.200 0.121 0.000 0.860 305 S HN 0.191 nan 8.310 nan 0.000 0.487 306 H N 1.787 120.889 119.070 0.052 0.000 2.655 306 H HA 0.596 5.152 4.556 0.000 0.000 0.309 306 H C 0.190 175.576 175.328 0.097 0.000 1.180 306 H CA -0.342 55.759 56.048 0.088 0.000 1.087 306 H CB -0.418 29.414 29.762 0.117 0.000 1.494 306 H HN 0.322 nan 8.280 nan 0.000 0.515 307 S N 1.379 117.150 115.700 0.119 0.000 2.593 307 S HA 0.502 4.972 4.470 0.000 0.000 0.269 307 S C 0.198 174.816 174.600 0.029 0.000 1.334 307 S CA -0.005 58.224 58.200 0.048 0.000 1.015 307 S CB 0.308 63.506 63.200 -0.003 0.000 0.912 307 S HN 0.619 nan 8.310 nan 0.000 0.541 308 S N 2.386 118.046 115.700 -0.066 0.000 2.586 308 S HA 0.408 4.879 4.470 0.000 0.000 0.277 308 S C -2.684 171.726 174.600 -0.318 0.000 1.131 308 S CA -0.914 57.213 58.200 -0.121 0.000 0.848 308 S CB 1.278 64.468 63.200 -0.016 0.000 1.091 308 S HN 0.473 nan 8.310 nan 0.000 0.453 309 P HA -0.119 nan 4.420 nan 0.000 0.221 309 P C 0.941 177.978 177.300 -0.439 0.000 1.145 309 P CA 1.225 64.077 63.100 -0.413 0.000 0.795 309 P CB -0.303 31.184 31.700 -0.356 0.000 0.775 310 Y N -0.324 119.728 120.300 -0.413 0.000 2.200 310 Y HA -0.094 4.456 4.550 0.000 0.000 0.290 310 Y C 2.830 178.151 175.900 -0.965 0.000 1.137 310 Y CA 0.123 57.820 58.100 -0.671 0.000 1.163 310 Y CB -0.914 36.940 38.460 -1.010 0.000 0.988 310 Y HN -0.137 nan 8.280 nan 0.000 0.518 311 L N -0.060 120.551 121.223 -1.019 0.000 2.027 311 L HA -0.223 4.117 4.340 0.000 0.000 0.206 311 L C 2.120 178.775 176.870 -0.357 0.000 1.074 311 L CA 1.143 55.446 54.840 -0.894 0.000 0.745 311 L CB -0.363 41.404 42.059 -0.487 0.000 0.898 311 L HN 0.189 nan 8.230 nan 0.000 0.433 312 I N 0.579 120.969 120.570 -0.300 0.000 2.208 312 I HA -0.292 3.878 4.170 0.000 0.000 0.245 312 I C 2.864 178.847 176.117 -0.223 0.000 1.097 312 I CA 1.634 62.795 61.300 -0.232 0.000 1.363 312 I CB -1.960 35.873 38.000 -0.278 0.000 1.051 312 I HN 0.352 nan 8.210 nan 0.000 0.413 313 A N 0.421 123.098 122.820 -0.239 0.000 1.902 313 A HA -0.237 4.083 4.320 0.000 0.000 0.217 313 A C 2.366 179.940 177.584 -0.016 0.000 1.181 313 A CA 1.259 53.214 52.037 -0.137 0.000 0.623 313 A CB -1.112 17.922 19.000 0.057 0.000 0.818 313 A HN 0.374 nan 8.150 nan 0.000 0.443 314 F N 0.419 120.282 119.950 -0.144 0.000 2.126 314 F HA -0.186 4.341 4.527 0.000 0.000 0.299 314 F C 2.024 177.756 175.800 -0.114 0.000 1.096 314 F CA 1.646 59.609 58.000 -0.062 0.000 1.255 314 F CB -0.100 38.904 39.000 0.008 0.000 0.997 314 F HN 0.150 nan 8.300 nan 0.000 0.479 315 L N -0.709 120.573 121.223 0.099 0.000 2.012 315 L HA -0.258 4.082 4.340 0.000 0.000 0.210 315 L C 2.309 179.020 176.870 -0.266 0.000 1.073 315 L CA 1.100 55.841 54.840 -0.164 0.000 0.748 315 L CB -0.953 40.996 42.059 -0.184 0.000 0.891 315 L HN -0.002 nan 8.230 nan 0.000 0.431 316 V N -0.280 119.581 119.914 -0.088 0.000 2.332 316 V HA -0.314 3.806 4.120 0.000 0.000 0.248 316 V C 2.093 178.198 176.094 0.017 0.000 1.055 316 V CA 1.959 64.270 62.300 0.017 0.000 1.038 316 V CB -0.607 31.210 31.823 -0.009 0.000 0.651 316 V HN 0.454 nan 8.190 nan 0.000 0.450 317 D N -0.167 120.214 120.400 -0.031 0.000 2.144 317 D HA -0.066 4.574 4.640 0.000 0.000 0.200 317 D C 2.125 178.388 176.300 -0.062 0.000 0.978 317 D CA 1.133 55.098 54.000 -0.058 0.000 0.833 317 D CB -0.083 40.615 40.800 -0.170 0.000 0.961 317 D HN 0.400 nan 8.370 nan 0.000 0.470 318 I N 0.124 120.644 120.570 -0.084 0.000 2.142 318 I HA -0.299 3.871 4.170 0.000 0.000 0.240 318 I C 2.253 178.355 176.117 -0.024 0.000 1.078 318 I CA 1.101 62.367 61.300 -0.056 0.000 1.343 318 I CB -0.404 37.533 38.000 -0.105 0.000 1.046 318 I HN 0.053 nan 8.210 nan 0.000 0.405 319 Y N 0.626 120.938 120.300 0.020 0.000 2.207 319 Y HA -0.305 4.245 4.550 0.000 0.000 0.287 319 Y C 2.706 178.567 175.900 -0.065 0.000 1.156 319 Y CA 1.205 59.291 58.100 -0.023 0.000 1.182 319 Y CB -0.188 38.251 38.460 -0.035 0.000 0.979 319 Y HN 0.261 nan 8.280 nan 0.000 0.521 320 E N 0.331 120.585 120.200 0.090 0.000 2.152 320 E HA -0.230 4.120 4.350 0.000 0.000 0.192 320 E C 1.576 178.175 176.600 -0.002 0.000 0.983 320 E CA 1.087 57.486 56.400 -0.001 0.000 0.818 320 E CB -0.049 29.663 29.700 0.020 0.000 0.758 320 E HN 0.346 nan 8.360 nan 0.000 0.467 321 D N -0.010 120.404 120.400 0.023 0.000 2.178 321 D HA -0.144 4.496 4.640 0.000 0.000 0.202 321 D C 1.949 178.267 176.300 0.030 0.000 0.974 321 D CA 1.078 55.095 54.000 0.029 0.000 0.841 321 D CB 0.055 40.876 40.800 0.034 0.000 0.953 321 D HN 0.219 nan 8.370 nan 0.000 0.478 322 M N -0.471 119.153 119.600 0.040 0.000 2.064 322 M HA -0.113 4.367 4.480 0.000 0.000 0.260 322 M C 2.365 178.663 176.300 -0.003 0.000 1.073 322 M CA 1.038 56.361 55.300 0.037 0.000 1.124 322 M CB -0.354 32.295 32.600 0.080 0.000 1.326 322 M HN 0.052 nan 8.290 nan 0.000 0.410 323 L N -0.257 120.921 121.223 -0.075 0.000 2.129 323 L HA -0.234 4.106 4.340 0.000 0.000 0.212 323 L C 2.307 179.174 176.870 -0.005 0.000 1.087 323 L CA 1.129 55.861 54.840 -0.180 0.000 0.757 323 L CB -0.760 40.876 42.059 -0.706 0.000 0.896 323 L HN 0.310 nan 8.230 nan 0.000 0.434 324 E N 0.378 120.599 120.200 0.035 0.000 2.204 324 E HA -0.103 4.247 4.350 0.000 0.000 0.194 324 E C 0.895 177.535 176.600 0.067 0.000 0.989 324 E CA 0.712 57.172 56.400 0.101 0.000 0.824 324 E CB 0.122 29.867 29.700 0.076 0.000 0.756 324 E HN 0.367 nan 8.360 nan 0.000 0.477 325 N N 0.715 119.440 118.700 0.042 0.000 2.546 325 N HA 0.045 4.785 4.740 0.000 0.000 0.286 325 N C -0.651 174.875 175.510 0.027 0.000 1.259 325 N CA 0.713 53.781 53.050 0.031 0.000 0.939 325 N CB 0.512 39.012 38.487 0.021 0.000 1.243 325 N HN 0.198 nan 8.380 nan 0.000 0.511 326 Q N -0.309 119.514 119.800 0.038 0.000 2.402 326 Q HA -0.209 4.131 4.340 0.000 0.000 0.370 326 Q C 0.851 176.863 176.000 0.019 0.000 1.334 326 Q CA 1.054 56.877 55.803 0.033 0.000 1.151 326 Q CB -2.924 25.831 28.738 0.029 0.000 1.324 326 Q HN 0.703 nan 8.270 nan 0.000 0.332 327 C N -0.334 118.975 119.300 0.014 0.000 2.480 327 C HA 0.794 5.254 4.460 0.000 0.000 0.344 327 C C 0.217 175.210 174.990 0.005 0.000 1.380 327 C CA -0.808 58.216 59.018 0.010 0.000 2.386 327 C CB 1.122 28.870 27.740 0.013 0.000 2.210 327 C HN 0.741 nan 8.230 nan 0.000 0.640 328 D N 1.307 121.708 120.400 0.003 0.000 2.256 328 D HA 0.267 4.907 4.640 0.000 0.000 0.250 328 D C -0.143 176.151 176.300 -0.010 0.000 1.093 328 D CA 0.695 54.694 54.000 -0.002 0.000 0.882 328 D CB 0.383 41.182 40.800 -0.001 0.000 1.185 328 D HN 0.724 nan 8.370 nan 0.000 0.437 329 N N 0.978 119.669 118.700 -0.014 0.000 2.862 329 N HA -0.173 4.567 4.740 0.000 0.000 0.246 329 N C 0.898 176.387 175.510 -0.036 0.000 1.111 329 N CA 0.482 53.517 53.050 -0.026 0.000 0.688 329 N CB -0.939 37.528 38.487 -0.033 0.000 1.018 329 N HN 0.451 nan 8.380 nan 0.000 0.556 330 K N 0.671 121.058 120.400 -0.022 0.000 2.052 330 K HA -0.280 4.040 4.320 0.000 0.000 0.215 330 K C 1.614 178.192 176.600 -0.037 0.000 1.053 330 K CA 2.079 58.352 56.287 -0.023 0.000 0.934 330 K CB -0.067 32.438 32.500 0.008 0.000 0.717 330 K HN 0.315 nan 8.250 nan 0.000 0.450 331 E N 0.799 120.982 120.200 -0.027 0.000 2.153 331 E HA -0.188 4.162 4.350 0.000 0.000 0.194 331 E C 1.460 178.024 176.600 -0.060 0.000 0.988 331 E CA 1.809 58.189 56.400 -0.032 0.000 0.811 331 E CB -0.208 29.480 29.700 -0.021 0.000 0.746 331 E HN 0.453 nan 8.360 nan 0.000 0.466 332 D N -0.817 119.542 120.400 -0.068 0.000 2.117 332 D HA -0.128 4.512 4.640 0.000 0.000 0.198 332 D C 1.775 177.982 176.300 -0.154 0.000 0.982 332 D CA 1.071 55.016 54.000 -0.093 0.000 0.828 332 D CB -0.032 40.721 40.800 -0.077 0.000 0.967 332 D HN 0.132 nan 8.370 nan 0.000 0.464 333 I N 0.639 121.109 120.570 -0.167 0.000 2.142 333 I HA -0.164 4.006 4.170 0.000 0.000 0.240 333 I C 2.440 178.387 176.117 -0.284 0.000 1.078 333 I CA 0.670 61.808 61.300 -0.271 0.000 1.343 333 I CB -1.279 36.620 38.000 -0.168 0.000 1.046 333 I HN 0.254 nan 8.210 nan 0.000 0.405 334 L N 1.650 122.767 121.223 -0.176 0.000 2.051 334 L HA -0.251 4.089 4.340 0.000 0.000 0.214 334 L C 2.100 178.894 176.870 -0.128 0.000 1.076 334 L CA 1.980 56.739 54.840 -0.136 0.000 0.758 334 L CB -0.964 41.051 42.059 -0.073 0.000 0.890 334 L HN 0.276 nan 8.230 nan 0.000 0.433 335 N N -0.194 118.426 118.700 -0.133 0.000 2.270 335 N HA -0.140 4.600 4.740 0.000 0.000 0.181 335 N C 1.636 177.053 175.510 -0.155 0.000 1.016 335 N CA 1.356 54.337 53.050 -0.115 0.000 0.870 335 N CB -0.120 38.312 38.487 -0.093 0.000 0.979 335 N HN 0.559 nan 8.380 nan 0.000 0.431 336 K N 1.173 121.411 120.400 -0.270 0.000 2.057 336 K HA -0.022 4.298 4.320 0.000 0.000 0.207 336 K C 2.140 178.601 176.600 -0.232 0.000 1.049 336 K CA 1.193 57.268 56.287 -0.354 0.000 0.931 336 K CB -0.120 31.901 32.500 -0.798 0.000 0.714 336 K HN 0.071 nan 8.250 nan 0.000 0.440 337 A N 2.278 124.967 122.820 -0.218 0.000 1.835 337 A HA -0.126 4.194 4.320 0.000 0.000 0.215 337 A C 2.271 179.849 177.584 -0.011 0.000 1.199 337 A CA 1.246 53.294 52.037 0.020 0.000 0.615 337 A CB -0.908 18.108 19.000 0.026 0.000 0.838 337 A HN 0.162 nan 8.150 nan 0.000 0.444 338 L N -0.787 120.412 121.223 -0.041 0.000 2.089 338 L HA -0.271 4.069 4.340 0.000 0.000 0.213 338 L C 2.637 179.485 176.870 -0.038 0.000 1.079 338 L CA 2.000 56.820 54.840 -0.032 0.000 0.758 338 L CB -0.577 41.462 42.059 -0.035 0.000 0.891 338 L HN 0.600 nan 8.230 nan 0.000 0.433 339 E N 0.320 120.490 120.200 -0.050 0.000 2.106 339 E HA -0.186 4.165 4.350 0.000 0.000 0.192 339 E C 2.349 178.918 176.600 -0.052 0.000 0.984 339 E CA 0.779 57.150 56.400 -0.048 0.000 0.806 339 E CB 0.062 29.730 29.700 -0.052 0.000 0.750 339 E HN 0.445 nan 8.360 nan 0.000 0.458 340 L N -0.222 120.972 121.223 -0.048 0.000 2.072 340 L HA -0.179 4.161 4.340 0.000 0.000 0.205 340 L C 2.634 179.401 176.870 -0.173 0.000 1.079 340 L CA 0.532 55.319 54.840 -0.089 0.000 0.752 340 L CB -0.336 41.697 42.059 -0.044 0.000 0.906 340 L HN 0.360 nan 8.230 nan 0.000 0.436 341 C N 0.146 119.365 119.300 -0.136 0.000 2.376 341 C HA -0.230 4.231 4.460 0.000 0.000 0.275 341 C C 2.811 177.738 174.990 -0.105 0.000 1.200 341 C CA 1.377 60.312 59.018 -0.138 0.000 1.756 341 C CB -0.591 27.151 27.740 0.005 0.000 2.050 341 C HN 0.508 nan 8.230 nan 0.000 0.460 342 E N 0.609 120.775 120.200 -0.056 0.000 2.110 342 E HA -0.100 4.250 4.350 0.000 0.000 0.193 342 E C 1.806 178.370 176.600 -0.060 0.000 0.988 342 E CA 1.120 57.501 56.400 -0.031 0.000 0.804 342 E CB -0.360 29.328 29.700 -0.021 0.000 0.745 342 E HN 0.630 nan 8.360 nan 0.000 0.458 343 I N -0.037 120.475 120.570 -0.096 0.000 2.286 343 I HA -0.276 3.894 4.170 0.000 0.000 0.248 343 I C 2.127 178.159 176.117 -0.142 0.000 1.115 343 I CA 0.740 61.977 61.300 -0.104 0.000 1.392 343 I CB -0.226 37.707 38.000 -0.111 0.000 1.065 343 I HN 0.147 nan 8.210 nan 0.000 0.418 344 L N 0.461 121.536 121.223 -0.246 0.000 1.988 344 L HA -0.171 4.169 4.340 0.000 0.000 0.207 344 L C 2.898 179.709 176.870 -0.099 0.000 1.071 344 L CA 1.470 56.104 54.840 -0.344 0.000 0.744 344 L CB -0.722 40.752 42.059 -0.974 0.000 0.893 344 L HN 0.208 nan 8.230 nan 0.000 0.433 345 A N -0.131 122.692 122.820 0.005 0.000 1.908 345 A HA -0.231 4.089 4.320 0.000 0.000 0.218 345 A C 2.308 179.936 177.584 0.072 0.000 1.181 345 A CA 1.868 53.989 52.037 0.141 0.000 0.627 345 A CB -0.352 18.744 19.000 0.160 0.000 0.818 345 A HN 0.340 nan 8.150 nan 0.000 0.445 346 K N -1.916 118.497 120.400 0.022 0.000 2.186 346 K HA 0.016 4.336 4.320 0.000 0.000 0.202 346 K C 1.696 178.295 176.600 -0.002 0.000 1.052 346 K CA 1.190 57.484 56.287 0.011 0.000 0.965 346 K CB 0.221 32.720 32.500 -0.001 0.000 0.746 346 K HN 0.450 nan 8.250 nan 0.000 0.457 347 E N -0.505 119.682 120.200 -0.021 0.000 2.608 347 E HA 0.062 4.412 4.350 0.000 0.000 0.204 347 E C 1.105 177.679 176.600 -0.042 0.000 0.884 347 E CA -0.009 56.374 56.400 -0.028 0.000 1.533 347 E CB 0.307 29.986 29.700 -0.034 0.000 1.559 347 E HN 0.052 nan 8.360 nan 0.000 0.864 348 K N 0.261 120.620 120.400 -0.069 0.000 2.242 348 K HA 0.185 4.505 4.320 0.000 0.000 0.200 348 K C 0.352 176.911 176.600 -0.068 0.000 1.050 348 K CA 1.177 57.408 56.287 -0.093 0.000 0.981 348 K CB 0.263 32.672 32.500 -0.151 0.000 0.795 348 K HN 0.174 nan 8.250 nan 0.000 0.477 349 D N 0.468 120.858 120.400 -0.015 0.000 2.997 349 D HA 0.034 4.674 4.640 0.000 0.000 0.362 349 D C 0.737 177.146 176.300 0.181 0.000 1.298 349 D CA 0.061 54.123 54.000 0.103 0.000 0.756 349 D CB 0.318 41.259 40.800 0.236 0.000 1.216 349 D HN 0.058 nan 8.370 nan 0.000 0.496 350 T N -1.444 113.169 114.554 0.099 0.000 2.721 350 T HA -0.257 4.093 4.350 0.000 0.000 0.268 350 T C 2.044 176.811 174.700 0.111 0.000 1.038 350 T CA 0.767 62.926 62.100 0.099 0.000 1.145 350 T CB -0.327 68.572 68.868 0.051 0.000 0.858 350 T HN 0.419 nan 8.240 nan 0.000 0.459 351 I N 0.287 120.915 120.570 0.096 0.000 2.700 351 I HA -0.023 4.148 4.170 0.000 0.000 0.261 351 I C 2.264 178.430 176.117 0.082 0.000 1.219 351 I CA 1.006 62.349 61.300 0.073 0.000 1.463 351 I CB -0.029 38.003 38.000 0.053 0.000 1.092 351 I HN 0.127 nan 8.210 nan 0.000 0.452 352 R N 0.225 120.816 120.500 0.152 0.000 2.546 352 R HA 0.041 4.381 4.340 0.000 0.000 0.320 352 R C 1.901 178.344 176.300 0.238 0.000 1.021 352 R CA -0.158 56.019 56.100 0.129 0.000 1.088 352 R CB 0.189 30.522 30.300 0.055 0.000 1.278 352 R HN 0.250 nan 8.270 nan 0.000 0.557 353 K N 1.460 122.003 120.400 0.238 0.000 2.049 353 K HA -0.263 4.058 4.320 0.000 0.000 0.219 353 K C 0.791 177.507 176.600 0.194 0.000 1.056 353 K CA 1.865 58.289 56.287 0.229 0.000 0.946 353 K CB 0.062 32.644 32.500 0.136 0.000 0.723 353 K HN 0.054 nan 8.250 nan 0.000 0.453 354 E N -0.116 120.161 120.200 0.128 0.000 2.118 354 E HA -0.204 4.146 4.350 0.000 0.000 0.195 354 E C 1.929 178.600 176.600 0.119 0.000 0.992 354 E CA 1.181 57.642 56.400 0.101 0.000 0.804 354 E CB -0.545 29.188 29.700 0.056 0.000 0.741 354 E HN 0.547 nan 8.360 nan 0.000 0.458 355 Y N -0.085 120.193 120.300 -0.038 0.000 2.114 355 Y HA -0.226 4.325 4.550 0.000 0.000 0.284 355 Y C 2.097 177.990 175.900 -0.012 0.000 1.143 355 Y CA 1.689 59.718 58.100 -0.118 0.000 1.135 355 Y CB -0.757 37.474 38.460 -0.382 0.000 0.980 355 Y HN 0.003 nan 8.280 nan 0.000 0.499 356 W N 0.557 121.855 121.300 -0.003 0.000 2.358 356 W HA -0.149 4.511 4.660 0.000 0.000 0.303 356 W C 2.605 179.061 176.519 -0.105 0.000 1.208 356 W CA 1.301 58.577 57.345 -0.114 0.000 1.274 356 W CB -0.307 29.168 29.460 0.025 0.000 1.138 356 W HN -0.108 nan 8.180 nan 0.000 0.515 357 R N -0.754 119.864 120.500 0.197 0.000 2.120 357 R HA -0.215 4.125 4.340 0.000 0.000 0.234 357 R C 2.088 178.428 176.300 0.066 0.000 1.123 357 R CA 1.762 57.930 56.100 0.113 0.000 0.975 357 R CB -0.842 29.520 30.300 0.105 0.000 0.866 357 R HN 0.340 nan 8.270 nan 0.000 0.446 358 Y N 0.890 121.138 120.300 -0.086 0.000 2.242 358 Y HA -0.146 4.404 4.550 0.000 0.000 0.291 358 Y C 1.840 177.645 175.900 -0.158 0.000 1.137 358 Y CA 1.099 59.126 58.100 -0.122 0.000 1.181 358 Y CB -0.005 38.361 38.460 -0.155 0.000 0.989 358 Y HN -0.120 nan 8.280 nan 0.000 0.527 359 I N 0.733 121.049 120.570 -0.422 0.000 2.202 359 I HA -0.161 4.009 4.170 0.000 0.000 0.242 359 I C 2.684 178.672 176.117 -0.214 0.000 1.091 359 I CA 1.493 62.530 61.300 -0.439 0.000 1.368 359 I CB -1.925 35.933 38.000 -0.237 0.000 1.058 359 I HN 0.428 nan 8.210 nan 0.000 0.410 360 G N 0.816 109.570 108.800 -0.077 0.000 2.491 360 G HA2 -0.275 3.686 3.960 0.000 0.000 0.218 360 G HA3 -0.275 3.686 3.960 0.000 0.000 0.218 360 G C 1.883 176.743 174.900 -0.067 0.000 1.180 360 G CA 0.551 45.631 45.100 -0.034 0.000 0.774 360 G HN 0.293 nan 8.290 nan 0.000 0.562 361 R N 0.233 120.682 120.500 -0.085 0.000 2.103 361 R HA -0.094 4.246 4.340 0.000 0.000 0.242 361 R C 3.019 179.249 176.300 -0.116 0.000 1.142 361 R CA 1.589 57.642 56.100 -0.078 0.000 0.960 361 R CB -0.391 29.876 30.300 -0.056 0.000 0.858 361 R HN 0.356 nan 8.270 nan 0.000 0.439 362 S N 1.005 116.570 115.700 -0.225 0.000 2.368 362 S HA -0.068 4.402 4.470 0.000 0.000 0.225 362 S C 1.966 176.511 174.600 -0.092 0.000 1.030 362 S CA 0.937 59.005 58.200 -0.221 0.000 0.999 362 S CB -0.120 62.839 63.200 -0.403 0.000 0.844 362 S HN 0.226 nan 8.310 nan 0.000 0.459 363 L N 1.223 122.421 121.223 -0.041 0.000 2.056 363 L HA -0.143 4.197 4.340 0.000 0.000 0.207 363 L C 2.999 179.944 176.870 0.126 0.000 1.078 363 L CA 1.255 56.154 54.840 0.098 0.000 0.749 363 L CB -0.812 41.279 42.059 0.053 0.000 0.901 363 L HN 0.330 nan 8.230 nan 0.000 0.433 364 Q N 0.203 120.022 119.800 0.031 0.000 2.050 364 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 364 Q C 2.369 178.372 176.000 0.006 0.000 0.980 364 Q CA 1.924 57.739 55.803 0.021 0.000 0.840 364 Q CB -0.465 28.270 28.738 -0.005 0.000 0.898 364 Q HN 0.791 nan 8.270 nan 0.000 0.424 365 S N -1.469 114.216 115.700 -0.025 0.000 2.607 365 S HA 0.159 4.629 4.470 0.000 0.000 0.224 365 S C 1.558 176.105 174.600 -0.087 0.000 0.969 365 S CA 0.923 59.096 58.200 -0.046 0.000 0.927 365 S CB 0.033 63.205 63.200 -0.047 0.000 0.772 365 S HN 0.640 nan 8.310 nan 0.000 0.533 366 K N 0.335 120.662 120.400 -0.122 0.000 2.399 366 K HA 0.311 4.631 4.320 0.000 0.000 0.196 366 K C 0.206 176.453 176.600 -0.588 0.000 1.103 366 K CA 0.348 56.430 56.287 -0.341 0.000 0.986 366 K CB -0.337 31.925 32.500 -0.397 0.000 0.952 366 K HN 0.762 nan 8.250 nan 0.000 0.541 367 H N -0.173 118.882 119.070 -0.025 0.000 2.429 367 H HA 0.587 5.143 4.556 0.000 0.000 0.231 367 H C -0.984 174.331 175.328 -0.022 0.000 1.416 367 H CA -0.428 55.608 56.048 -0.021 0.000 1.443 367 H CB 1.070 30.821 29.762 -0.018 0.000 1.591 367 H HN 0.208 nan 8.280 nan 0.000 0.507 368 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 58.213 58.200 0.022 0.000 1.107 368 S CB 0.000 63.206 63.200 0.011 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517