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_A DATA FIRST_RESID 55 DATA SEQUENCE FLSLDSPTYV LYRDRAEWAD IDPVPQNDGP SPVVQIIYSE KFRDVYDYFR DATA SEQUENCE AVLQRDERSE RAFKLTRDAI ELNAANYTVW HFRRVLLRSL QKDLQEEMNY DATA SEQUENCE IIAIIEEQPK NYQVWHHRRV LVEWLKDPSQ ELEFIADILN QDAKNYHAWQ DATA SEQUENCE HRQWVIQEFR LWDNELQYVD QLLKEDVRNN SVWNQRHFVI SNTTGYSDRA DATA SEQUENCE VLEREVQYTL EMIKLVPHNE SAWNYLKGIL QDRGLSRYPN LLNQLLDLQP DATA SEQUENCE SHSSPYLIAF LVDIYEDMLE NQCDNKEDIL NKALELCEIL AKEKDTIRKE DATA SEQUENCE YWRYIGRSLQ 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 0.000 175.805 175.800 0.009 0.000 0.967 55 F CA 0.000 58.001 58.000 0.002 0.000 1.383 55 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 56 L N 2.472 123.842 121.223 0.245 0.000 2.515 56 L HA 0.365 4.705 4.340 -0.000 0.000 0.281 56 L C 0.566 177.549 176.870 0.188 0.000 1.131 56 L CA 0.214 55.139 54.840 0.142 0.000 0.905 56 L CB -0.173 41.906 42.059 0.033 0.000 1.246 56 L HN 0.316 nan 8.230 nan 0.000 0.463 57 S N 3.689 119.483 115.700 0.157 0.000 2.568 57 S HA 0.066 4.536 4.470 -0.000 0.000 0.282 57 S C 1.453 176.131 174.600 0.129 0.000 1.338 57 S CA -0.296 57.974 58.200 0.117 0.000 1.045 57 S CB 0.440 63.680 63.200 0.067 0.000 0.873 57 S HN 0.719 nan 8.310 nan 0.000 0.516 58 L N 2.135 123.328 121.223 -0.050 0.000 2.275 58 L HA -0.041 4.298 4.340 -0.000 0.000 0.215 58 L C 1.280 177.912 176.870 -0.398 0.000 1.119 58 L CA 1.367 55.954 54.840 -0.421 0.000 0.790 58 L CB -0.299 41.559 42.059 -0.336 0.000 0.919 58 L HN 0.806 nan 8.230 nan 0.000 0.443 59 D N -2.935 117.377 120.400 -0.146 0.000 2.402 59 D HA -0.002 4.638 4.640 -0.000 0.000 0.216 59 D C 0.752 177.045 176.300 -0.011 0.000 1.128 59 D CA -0.162 53.786 54.000 -0.088 0.000 0.833 59 D CB 0.077 40.845 40.800 -0.053 0.000 0.971 59 D HN -0.086 nan 8.370 nan 0.000 0.503 60 S N 1.423 117.147 115.700 0.040 0.000 2.549 60 S HA 0.144 4.614 4.470 -0.000 0.000 0.283 60 S C -0.998 173.653 174.600 0.086 0.000 1.320 60 S CA -1.064 57.180 58.200 0.074 0.000 1.058 60 S CB 0.994 64.259 63.200 0.108 0.000 0.882 60 S HN -0.024 nan 8.310 nan 0.000 0.498 61 P HA -0.086 nan 4.420 nan 0.000 0.219 61 P C 0.943 178.277 177.300 0.058 0.000 1.146 61 P CA 1.309 64.438 63.100 0.049 0.000 0.808 61 P CB -0.472 31.246 31.700 0.029 0.000 0.779 62 T N -5.486 109.101 114.554 0.055 0.000 3.206 62 T HA 0.063 4.413 4.350 -0.000 0.000 0.253 62 T C 0.398 175.117 174.700 0.032 0.000 1.042 62 T CA -0.775 61.342 62.100 0.029 0.000 0.931 62 T CB -1.250 67.616 68.868 -0.002 0.000 1.029 62 T HN -0.038 nan 8.240 nan 0.000 0.564 63 Y N 1.888 122.169 120.300 -0.031 0.000 2.597 63 Y HA 0.402 4.952 4.550 -0.000 0.000 0.336 63 Y C -0.509 175.357 175.900 -0.057 0.000 1.216 63 Y CA -0.243 57.830 58.100 -0.045 0.000 1.463 63 Y CB 0.506 38.948 38.460 -0.029 0.000 1.303 63 Y HN 0.057 nan 8.280 nan 0.000 0.576 64 V N 7.352 126.761 119.914 -0.842 0.000 2.656 64 V HA 0.254 4.374 4.120 -0.000 0.000 0.307 64 V C -0.286 175.359 176.094 -0.749 0.000 1.051 64 V CA -1.321 60.647 62.300 -0.554 0.000 0.893 64 V CB 1.745 33.346 31.823 -0.371 0.000 0.999 64 V HN 0.702 nan 8.190 nan 0.000 0.426 65 L N 3.252 124.301 121.223 -0.290 0.000 2.483 65 L HA 0.116 4.456 4.340 -0.000 0.000 0.276 65 L C 1.108 177.807 176.870 -0.285 0.000 1.213 65 L CA 0.223 54.984 54.840 -0.132 0.000 0.843 65 L CB 0.128 42.203 42.059 0.027 0.000 1.107 65 L HN 0.714 nan 8.230 nan 0.000 0.487 66 Y N 1.312 121.336 120.300 -0.460 0.000 2.333 66 Y HA -0.228 4.322 4.550 -0.000 0.000 0.290 66 Y C 2.487 177.964 175.900 -0.705 0.000 1.144 66 Y CA 1.256 58.867 58.100 -0.815 0.000 1.228 66 Y CB -0.209 37.378 38.460 -1.455 0.000 0.985 66 Y HN 0.574 nan 8.280 nan 0.000 0.542 67 R N -0.138 120.232 120.500 -0.217 0.000 2.189 67 R HA -0.101 4.239 4.340 -0.000 0.000 0.223 67 R C 0.266 176.581 176.300 0.024 0.000 1.092 67 R CA 1.821 57.955 56.100 0.056 0.000 0.989 67 R CB -0.215 30.186 30.300 0.169 0.000 0.876 67 R HN 0.168 nan 8.270 nan 0.000 0.457 68 D N 0.507 120.873 120.400 -0.058 0.000 2.402 68 D HA 0.107 4.747 4.640 -0.000 0.000 0.216 68 D C -0.307 175.949 176.300 -0.074 0.000 1.128 68 D CA 0.028 53.999 54.000 -0.048 0.000 0.833 68 D CB 0.412 41.177 40.800 -0.058 0.000 0.971 68 D HN 0.204 nan 8.370 nan 0.000 0.503 69 R N 0.460 120.911 120.500 -0.082 0.000 2.294 69 R HA 0.528 4.868 4.340 -0.000 0.000 0.319 69 R C 1.012 177.341 176.300 0.048 0.000 0.984 69 R CA -0.345 55.728 56.100 -0.045 0.000 0.861 69 R CB 1.728 31.994 30.300 -0.057 0.000 1.104 69 R HN -0.125 nan 8.270 nan 0.000 0.451 70 A N 3.533 126.356 122.820 0.006 0.000 1.873 70 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 70 A C 1.531 179.113 177.584 -0.004 0.000 1.193 70 A CA 1.703 53.742 52.037 0.004 0.000 0.629 70 A CB -0.294 18.692 19.000 -0.024 0.000 0.826 70 A HN 0.811 nan 8.150 nan 0.000 0.447 71 E N -1.325 118.842 120.200 -0.053 0.000 2.273 71 E HA -0.230 4.120 4.350 -0.000 0.000 0.198 71 E C 1.008 177.420 176.600 -0.314 0.000 1.002 71 E CA 1.396 57.674 56.400 -0.204 0.000 0.828 71 E CB -0.373 29.148 29.700 -0.299 0.000 0.747 71 E HN 0.913 nan 8.360 nan 0.000 0.491 72 W N -0.417 120.880 121.300 -0.006 0.000 3.132 72 W HA 0.530 5.190 4.660 -0.000 0.000 0.364 72 W C 1.793 178.385 176.519 0.122 0.000 1.129 72 W CA -0.020 57.367 57.345 0.070 0.000 1.815 72 W CB 0.149 29.617 29.460 0.013 0.000 1.099 72 W HN 0.056 nan 8.180 nan 0.000 0.605 73 A N 1.268 124.215 122.820 0.212 0.000 1.940 73 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 73 A C 1.878 179.555 177.584 0.154 0.000 1.176 73 A CA 2.334 54.471 52.037 0.166 0.000 0.631 73 A CB -0.652 18.399 19.000 0.086 0.000 0.814 73 A HN 0.360 nan 8.150 nan 0.000 0.446 74 D N -0.721 119.752 120.400 0.120 0.000 2.312 74 D HA -0.031 4.609 4.640 -0.000 0.000 0.211 74 D C 0.550 176.924 176.300 0.123 0.000 0.964 74 D CA 0.324 54.377 54.000 0.089 0.000 0.877 74 D CB -0.282 40.541 40.800 0.039 0.000 0.924 74 D HN 0.293 nan 8.370 nan 0.000 0.515 75 I N 1.946 122.650 120.570 0.223 0.000 2.353 75 I HA 0.151 4.321 4.170 -0.000 0.000 0.293 75 I C -0.019 176.179 176.117 0.135 0.000 0.992 75 I CA -0.609 60.824 61.300 0.222 0.000 1.268 75 I CB 1.258 39.512 38.000 0.423 0.000 1.387 75 I HN -0.162 nan 8.210 nan 0.000 0.478 76 D N 8.549 128.955 120.400 0.010 0.000 2.313 76 D HA 0.249 4.888 4.640 -0.000 0.000 0.239 76 D C -2.049 174.109 176.300 -0.236 0.000 1.142 76 D CA -0.960 52.996 54.000 -0.072 0.000 0.847 76 D CB 1.399 42.173 40.800 -0.042 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 0.266 77 P C -0.370 176.757 177.300 -0.289 0.000 1.195 77 P CA -0.248 62.485 63.100 -0.612 0.000 0.768 77 P CB 1.000 32.289 31.700 -0.685 0.000 0.838 78 V N 5.576 125.342 119.914 -0.247 0.000 2.347 78 V HA 0.296 4.416 4.120 -0.000 0.000 0.280 78 V C -1.666 174.371 176.094 -0.096 0.000 1.021 78 V CA -1.836 60.379 62.300 -0.141 0.000 0.847 78 V CB 1.242 32.987 31.823 -0.130 0.000 0.990 78 V HN 0.607 nan 8.190 nan 0.000 0.444 79 P HA 0.253 nan 4.420 nan 0.000 0.278 79 P C -1.145 176.149 177.300 -0.010 0.000 1.258 79 P CA -0.604 62.482 63.100 -0.024 0.000 0.811 79 P CB 1.285 32.977 31.700 -0.013 0.000 1.063 80 Q N 1.896 121.702 119.800 0.010 0.000 2.230 80 Q HA 0.372 4.712 4.340 -0.000 0.000 0.253 80 Q C -1.064 174.948 176.000 0.019 0.000 0.919 80 Q CA -0.591 55.221 55.803 0.015 0.000 0.908 80 Q CB 0.523 29.276 28.738 0.025 0.000 1.245 80 Q HN 0.505 nan 8.270 nan 0.000 0.437 81 N N 0.859 119.568 118.700 0.014 0.000 2.454 81 N HA 0.254 4.994 4.740 -0.000 0.000 0.291 81 N C -1.720 173.797 175.510 0.012 0.000 1.079 81 N CA -0.760 52.298 53.050 0.013 0.000 0.893 81 N CB 1.778 40.269 38.487 0.007 0.000 1.512 81 N HN 0.455 nan 8.380 nan 0.000 0.497 82 D N 1.633 122.040 120.400 0.012 0.000 2.460 82 D HA 0.293 4.932 4.640 -0.000 0.000 0.229 82 D C 0.975 177.278 176.300 0.005 0.000 1.170 82 D CA 0.463 54.468 54.000 0.009 0.000 0.827 82 D CB 0.120 40.925 40.800 0.008 0.000 0.973 82 D HN 0.892 nan 8.370 nan 0.000 0.496 83 G N 1.309 110.111 108.800 0.005 0.000 2.752 83 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.234 83 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.234 83 G C -1.406 173.495 174.900 0.002 0.000 1.367 83 G CA -0.679 44.423 45.100 0.003 0.000 0.879 83 G HN 0.152 nan 8.290 nan 0.000 0.563 84 P HA 0.051 nan 4.420 nan 0.000 0.215 84 P C 0.923 178.221 177.300 -0.002 0.000 1.163 84 P CA 1.914 65.013 63.100 -0.001 0.000 0.894 84 P CB 0.017 31.717 31.700 -0.001 0.000 0.791 85 S N 0.236 115.934 115.700 -0.003 0.000 2.399 85 S HA 0.289 4.759 4.470 -0.000 0.000 0.215 85 S C -2.446 172.150 174.600 -0.006 0.000 1.456 85 S CA -1.051 57.146 58.200 -0.005 0.000 1.199 85 S CB 0.505 63.702 63.200 -0.005 0.000 1.063 85 S HN 0.130 nan 8.310 nan 0.000 0.476 86 P HA 0.188 nan 4.420 nan 0.000 0.268 86 P C -0.688 176.603 177.300 -0.015 0.000 1.204 86 P CA -0.181 62.913 63.100 -0.010 0.000 0.768 86 P CB 0.705 32.398 31.700 -0.012 0.000 0.842 87 V N 3.420 123.326 119.914 -0.013 0.000 2.547 87 V HA 0.096 4.216 4.120 -0.000 0.000 0.299 87 V C 0.764 176.844 176.094 -0.022 0.000 1.040 87 V CA -0.811 61.480 62.300 -0.016 0.000 0.913 87 V CB 1.543 33.359 31.823 -0.011 0.000 0.992 87 V HN 0.472 nan 8.190 nan 0.000 0.449 88 V N 2.575 122.471 119.914 -0.029 0.000 5.578 88 V HA -0.231 3.889 4.120 -0.000 0.000 0.275 88 V C 0.540 176.602 176.094 -0.054 0.000 0.642 88 V CA 1.084 63.361 62.300 -0.039 0.000 0.613 88 V CB -1.743 30.063 31.823 -0.028 0.000 0.301 88 V HN 1.072 nan 8.190 nan 0.000 0.782 89 Q N 0.820 120.581 119.800 -0.064 0.000 2.279 89 Q HA 0.575 4.915 4.340 -0.000 0.000 0.256 89 Q C -0.110 175.795 176.000 -0.159 0.000 0.937 89 Q CA -0.551 55.201 55.803 -0.086 0.000 0.933 89 Q CB 1.010 29.708 28.738 -0.066 0.000 1.189 89 Q HN 0.755 nan 8.270 nan 0.000 0.417 90 I N 5.218 125.639 120.570 -0.248 0.000 2.365 90 I HA 0.187 4.357 4.170 -0.000 0.000 0.291 90 I C -0.005 175.704 176.117 -0.679 0.000 1.004 90 I CA -1.001 60.016 61.300 -0.472 0.000 1.311 90 I CB 0.913 38.542 38.000 -0.618 0.000 1.401 90 I HN 0.563 nan 8.210 nan 0.000 0.491 91 I N 4.480 124.718 120.570 -0.553 0.000 2.395 91 I HA 0.346 4.516 4.170 -0.000 0.000 0.289 91 I C -0.970 174.783 176.117 -0.607 0.000 1.023 91 I CA -0.013 61.026 61.300 -0.436 0.000 1.350 91 I CB -0.043 37.823 38.000 -0.223 0.000 1.409 91 I HN 0.278 nan 8.210 nan 0.000 0.507 92 Y N 3.278 123.482 120.300 -0.160 0.000 2.468 92 Y HA 0.591 5.140 4.550 -0.000 0.000 0.342 92 Y C 0.923 176.797 175.900 -0.043 0.000 1.021 92 Y CA -0.830 57.154 58.100 -0.193 0.000 1.079 92 Y CB 2.003 40.342 38.460 -0.202 0.000 1.226 92 Y HN 0.824 nan 8.280 nan 0.000 0.460 93 S N 0.589 116.409 115.700 0.200 0.000 2.608 93 S HA 0.089 4.559 4.470 -0.000 0.000 0.261 93 S C 0.901 175.622 174.600 0.202 0.000 1.314 93 S CA -0.656 57.646 58.200 0.170 0.000 0.992 93 S CB 0.950 64.250 63.200 0.167 0.000 0.935 93 S HN 0.735 nan 8.310 nan 0.000 0.564 94 E N 1.139 121.428 120.200 0.148 0.000 2.058 94 E HA -0.136 4.213 4.350 -0.000 0.000 0.194 94 E C 1.953 178.655 176.600 0.170 0.000 0.997 94 E CA 1.343 57.829 56.400 0.144 0.000 0.801 94 E CB -0.348 29.420 29.700 0.113 0.000 0.746 94 E HN 0.655 nan 8.360 nan 0.000 0.450 95 K N -0.211 120.286 120.400 0.162 0.000 2.032 95 K HA -0.151 4.169 4.320 -0.000 0.000 0.209 95 K C 2.195 178.885 176.600 0.150 0.000 1.048 95 K CA 1.129 57.504 56.287 0.147 0.000 0.927 95 K CB -0.386 32.140 32.500 0.043 0.000 0.712 95 K HN 0.057 nan 8.250 nan 0.000 0.441 96 F N 1.672 121.660 119.950 0.063 0.000 2.046 96 F HA -0.267 4.260 4.527 -0.000 0.000 0.297 96 F C 2.761 178.582 175.800 0.035 0.000 1.123 96 F CA 1.612 59.647 58.000 0.058 0.000 1.199 96 F CB -0.096 38.961 39.000 0.096 0.000 0.972 96 F HN -0.057 nan 8.300 nan 0.000 0.474 97 R N 0.274 120.986 120.500 0.354 0.000 2.127 97 R HA -0.236 4.104 4.340 -0.000 0.000 0.238 97 R C 1.895 178.288 176.300 0.156 0.000 1.134 97 R CA 2.135 58.360 56.100 0.209 0.000 0.975 97 R CB -0.676 29.732 30.300 0.181 0.000 0.865 97 R HN 0.450 nan 8.270 nan 0.000 0.447 98 D N -0.634 119.857 120.400 0.152 0.000 2.084 98 D HA -0.140 4.500 4.640 -0.000 0.000 0.194 98 D C 1.866 178.191 176.300 0.042 0.000 0.990 98 D CA 1.657 55.747 54.000 0.149 0.000 0.826 98 D CB 0.083 40.985 40.800 0.169 0.000 0.971 98 D HN 0.065 nan 8.370 nan 0.000 0.453 99 V N -0.192 119.658 119.914 -0.105 0.000 2.282 99 V HA -0.279 3.841 4.120 -0.000 0.000 0.249 99 V C 2.060 177.885 176.094 -0.448 0.000 1.057 99 V CA 1.787 63.817 62.300 -0.451 0.000 1.032 99 V CB -0.808 30.727 31.823 -0.481 0.000 0.645 99 V HN 0.346 nan 8.190 nan 0.000 0.447 100 Y N 0.041 120.213 120.300 -0.212 0.000 2.373 100 Y HA -0.116 4.434 4.550 -0.000 0.000 0.293 100 Y C 2.405 178.275 175.900 -0.050 0.000 1.129 100 Y CA 1.273 59.305 58.100 -0.114 0.000 1.226 100 Y CB -0.213 38.166 38.460 -0.134 0.000 1.000 100 Y HN 0.308 nan 8.280 nan 0.000 0.549 101 D N -1.283 119.145 120.400 0.047 0.000 2.178 101 D HA -0.175 4.465 4.640 -0.000 0.000 0.202 101 D C 1.541 177.706 176.300 -0.226 0.000 0.974 101 D CA 1.366 55.333 54.000 -0.055 0.000 0.841 101 D CB -0.237 40.533 40.800 -0.049 0.000 0.953 101 D HN 0.361 nan 8.370 nan 0.000 0.478 102 Y N -0.603 119.556 120.300 -0.235 0.000 2.365 102 Y HA -0.034 4.516 4.550 -0.000 0.000 0.293 102 Y C 2.005 177.726 175.900 -0.299 0.000 1.119 102 Y CA 0.208 58.113 58.100 -0.326 0.000 1.203 102 Y CB -0.337 37.731 38.460 -0.654 0.000 1.026 102 Y HN -0.099 nan 8.280 nan 0.000 0.549 103 F N 1.200 120.949 119.950 -0.334 0.000 2.102 103 F HA -0.215 4.312 4.527 -0.000 0.000 0.298 103 F C 2.215 177.870 175.800 -0.241 0.000 1.105 103 F CA 1.617 59.415 58.000 -0.336 0.000 1.239 103 F CB -0.400 38.302 39.000 -0.498 0.000 0.991 103 F HN -0.169 nan 8.300 nan 0.000 0.474 104 R N 0.320 120.664 120.500 -0.261 0.000 2.103 104 R HA -0.182 4.158 4.340 -0.000 0.000 0.242 104 R C 2.465 178.565 176.300 -0.334 0.000 1.142 104 R CA 1.353 57.269 56.100 -0.307 0.000 0.960 104 R CB -1.011 29.221 30.300 -0.113 0.000 0.858 104 R HN 0.435 nan 8.270 nan 0.000 0.439 105 A N 0.790 123.449 122.820 -0.270 0.000 1.845 105 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 105 A C 2.411 179.889 177.584 -0.176 0.000 1.195 105 A CA 1.705 53.620 52.037 -0.203 0.000 0.616 105 A CB -0.739 18.137 19.000 -0.205 0.000 0.832 105 A HN 0.119 nan 8.150 nan 0.000 0.443 106 V N 0.255 120.073 119.914 -0.160 0.000 2.287 106 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 106 V C 2.502 178.387 176.094 -0.348 0.000 1.053 106 V CA 1.798 64.040 62.300 -0.098 0.000 1.027 106 V CB -0.859 31.001 31.823 0.061 0.000 0.646 106 V HN 0.579 nan 8.190 nan 0.000 0.447 107 L N 0.064 120.833 121.223 -0.757 0.000 2.012 107 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 107 L C 2.584 179.166 176.870 -0.481 0.000 1.073 107 L CA 2.482 56.724 54.840 -0.996 0.000 0.748 107 L CB -0.829 40.471 42.059 -1.266 0.000 0.891 107 L HN 0.489 nan 8.230 nan 0.000 0.431 108 Q N -0.225 119.370 119.800 -0.342 0.000 2.234 108 Q HA -0.203 4.137 4.340 -0.000 0.000 0.206 108 Q C 1.654 177.585 176.000 -0.114 0.000 0.980 108 Q CA 1.443 57.134 55.803 -0.186 0.000 0.869 108 Q CB 0.113 28.760 28.738 -0.151 0.000 0.912 108 Q HN 0.482 nan 8.270 nan 0.000 0.436 109 R N 0.006 120.443 120.500 -0.104 0.000 2.393 109 R HA 0.041 4.381 4.340 -0.000 0.000 0.244 109 R C -0.159 176.146 176.300 0.008 0.000 0.920 109 R CA 0.389 56.469 56.100 -0.034 0.000 1.076 109 R CB 0.301 30.594 30.300 -0.011 0.000 1.119 109 R HN 0.147 nan 8.270 nan 0.000 0.524 110 D N 2.978 123.376 120.400 -0.004 0.000 2.702 110 D HA -0.211 4.429 4.640 -0.000 0.000 0.233 110 D C -0.439 175.980 176.300 0.198 0.000 1.164 110 D CA 0.826 54.904 54.000 0.131 0.000 0.638 110 D CB -0.771 40.099 40.800 0.117 0.000 1.041 110 D HN 0.438 nan 8.370 nan 0.000 0.422 111 E N 0.692 121.016 120.200 0.206 0.000 2.104 111 E HA 0.001 4.351 4.350 -0.000 0.000 0.278 111 E C 0.198 176.937 176.600 0.232 0.000 1.127 111 E CA -0.444 56.067 56.400 0.185 0.000 0.897 111 E CB 0.384 30.177 29.700 0.154 0.000 1.043 111 E HN 0.060 nan 8.360 nan 0.000 0.410 112 R N 3.114 123.682 120.500 0.113 0.000 4.779 112 R HA 0.082 4.422 4.340 -0.000 0.000 0.217 112 R C 0.003 176.310 176.300 0.012 0.000 1.934 112 R CA -0.070 56.044 56.100 0.023 0.000 1.623 112 R CB -0.846 29.443 30.300 -0.018 0.000 1.364 112 R HN 0.421 nan 8.270 nan 0.000 0.799 113 S N -1.253 114.482 115.700 0.059 0.000 2.693 113 S HA 0.277 4.747 4.470 -0.000 0.000 0.276 113 S C 0.964 175.598 174.600 0.058 0.000 1.192 113 S CA -0.803 57.417 58.200 0.033 0.000 0.994 113 S CB 2.145 65.354 63.200 0.014 0.000 1.012 113 S HN 0.144 nan 8.310 nan 0.000 0.550 114 E N 0.844 121.063 120.200 0.031 0.000 2.158 114 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 114 E C 2.238 178.932 176.600 0.156 0.000 0.982 114 E CA 0.759 57.202 56.400 0.072 0.000 0.823 114 E CB -0.162 29.551 29.700 0.022 0.000 0.766 114 E HN 0.821 nan 8.360 nan 0.000 0.468 115 R N 0.114 120.668 120.500 0.090 0.000 2.115 115 R HA 0.105 4.445 4.340 -0.000 0.000 0.226 115 R C 2.194 178.754 176.300 0.434 0.000 1.100 115 R CA 1.192 57.388 56.100 0.159 0.000 0.980 115 R CB -0.413 29.727 30.300 -0.266 0.000 0.875 115 R HN -0.012 nan 8.270 nan 0.000 0.445 116 A N 1.384 124.429 122.820 0.375 0.000 1.873 116 A HA -0.134 4.186 4.320 -0.000 0.000 0.215 116 A C 1.998 179.796 177.584 0.357 0.000 1.186 116 A CA 1.070 53.396 52.037 0.480 0.000 0.616 116 A CB -0.727 18.541 19.000 0.446 0.000 0.823 116 A HN 0.439 nan 8.150 nan 0.000 0.442 117 F N 0.901 120.916 119.950 0.108 0.000 2.120 117 F HA -0.192 4.334 4.527 -0.000 0.000 0.300 117 F C 2.113 177.917 175.800 0.006 0.000 1.095 117 F CA 2.222 60.227 58.000 0.007 0.000 1.249 117 F CB -0.192 38.778 39.000 -0.049 0.000 0.995 117 F HN 0.141 nan 8.300 nan 0.000 0.480 118 K N -0.358 120.075 120.400 0.056 0.000 2.148 118 K HA -0.151 4.169 4.320 -0.000 0.000 0.204 118 K C 1.940 178.527 176.600 -0.022 0.000 1.050 118 K CA 1.253 57.510 56.287 -0.049 0.000 0.942 118 K CB -0.496 32.082 32.500 0.130 0.000 0.724 118 K HN 0.267 nan 8.250 nan 0.000 0.446 119 L N 1.535 122.835 121.223 0.129 0.000 2.083 119 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 119 L C 2.305 179.070 176.870 -0.175 0.000 1.083 119 L CA 2.169 57.023 54.840 0.024 0.000 0.752 119 L CB -1.065 41.017 42.059 0.039 0.000 0.899 119 L HN 0.296 nan 8.230 nan 0.000 0.433 120 T N -2.836 111.617 114.554 -0.168 0.000 2.833 120 T HA -0.274 4.076 4.350 -0.000 0.000 0.269 120 T C 2.097 176.524 174.700 -0.455 0.000 1.054 120 T CA 1.365 63.273 62.100 -0.319 0.000 1.135 120 T CB -0.610 68.102 68.868 -0.259 0.000 0.869 120 T HN 0.457 nan 8.240 nan 0.000 0.466 121 R N 1.127 121.360 120.500 -0.446 0.000 2.091 121 R HA -0.145 4.195 4.340 -0.000 0.000 0.238 121 R C 1.848 177.983 176.300 -0.275 0.000 1.136 121 R CA 2.009 57.872 56.100 -0.395 0.000 0.959 121 R CB -0.415 29.643 30.300 -0.402 0.000 0.856 121 R HN 0.395 nan 8.270 nan 0.000 0.437 122 D N 0.002 120.252 120.400 -0.250 0.000 2.123 122 D HA -0.069 4.571 4.640 -0.000 0.000 0.200 122 D C 1.721 177.793 176.300 -0.379 0.000 0.976 122 D CA 1.366 55.229 54.000 -0.228 0.000 0.831 122 D CB -0.181 40.546 40.800 -0.120 0.000 0.974 122 D HN 0.363 nan 8.370 nan 0.000 0.469 123 A N 0.812 123.301 122.820 -0.552 0.000 1.902 123 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 123 A C 2.349 179.654 177.584 -0.464 0.000 1.181 123 A CA 0.833 52.404 52.037 -0.778 0.000 0.623 123 A CB -0.658 17.634 19.000 -1.180 0.000 0.818 123 A HN 0.191 nan 8.150 nan 0.000 0.443 124 I N -0.741 119.549 120.570 -0.467 0.000 2.315 124 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 124 I C 2.508 178.513 176.117 -0.188 0.000 1.117 124 I CA 1.705 62.766 61.300 -0.398 0.000 1.404 124 I CB -0.264 37.378 38.000 -0.597 0.000 1.071 124 I HN 0.557 nan 8.210 nan 0.000 0.419 125 E N 1.531 121.626 120.200 -0.175 0.000 2.106 125 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 125 E C 2.273 178.819 176.600 -0.090 0.000 0.984 125 E CA 1.133 57.474 56.400 -0.100 0.000 0.806 125 E CB -0.043 29.598 29.700 -0.099 0.000 0.750 125 E HN 0.438 nan 8.360 nan 0.000 0.458 126 L N -0.205 120.912 121.223 -0.177 0.000 2.156 126 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 126 L C 0.692 177.590 176.870 0.046 0.000 1.095 126 L CA 0.738 55.456 54.840 -0.203 0.000 0.770 126 L CB -0.045 41.569 42.059 -0.741 0.000 0.914 126 L HN 0.179 nan 8.230 nan 0.000 0.439 127 N N -0.984 117.739 118.700 0.038 0.000 2.932 127 N HA 0.200 4.939 4.740 -0.000 0.000 0.242 127 N C 0.032 175.597 175.510 0.091 0.000 1.351 127 N CA 0.193 53.317 53.050 0.123 0.000 0.785 127 N CB 1.035 39.630 38.487 0.181 0.000 1.501 127 N HN 0.015 nan 8.380 nan 0.000 0.584 128 A N 1.866 124.765 122.820 0.132 0.000 2.248 128 A HA 0.273 4.593 4.320 -0.000 0.000 0.210 128 A C 1.650 179.486 177.584 0.420 0.000 1.174 128 A CA 1.191 53.401 52.037 0.290 0.000 0.750 128 A CB -0.262 18.916 19.000 0.298 0.000 0.780 128 A HN 0.670 nan 8.150 nan 0.000 0.478 129 A N -0.394 122.584 122.820 0.262 0.000 2.275 129 A HA 0.109 4.429 4.320 -0.000 0.000 0.212 129 A C 0.963 178.709 177.584 0.270 0.000 1.201 129 A CA -0.178 52.017 52.037 0.263 0.000 0.843 129 A CB -0.283 18.833 19.000 0.194 0.000 0.873 129 A HN 0.395 nan 8.150 nan 0.000 0.492 130 N N 1.057 119.879 118.700 0.204 0.000 2.421 130 N HA 0.060 4.800 4.740 -0.000 0.000 0.260 130 N C 0.780 176.402 175.510 0.187 0.000 1.173 130 N CA -0.179 52.913 53.050 0.070 0.000 0.960 130 N CB 0.158 38.624 38.487 -0.034 0.000 1.273 130 N HN 0.530 nan 8.380 nan 0.000 0.497 131 Y N 2.113 122.582 120.300 0.282 0.000 2.256 131 Y HA -0.101 4.449 4.550 -0.000 0.000 0.288 131 Y C 1.791 177.909 175.900 0.363 0.000 1.155 131 Y CA 1.007 59.311 58.100 0.339 0.000 1.203 131 Y CB -0.901 37.682 38.460 0.205 0.000 0.980 131 Y HN 0.211 nan 8.280 nan 0.000 0.530 132 T N 0.548 115.071 114.554 -0.050 0.000 2.777 132 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 132 T C 2.076 176.994 174.700 0.363 0.000 1.040 132 T CA 1.677 63.899 62.100 0.205 0.000 1.141 132 T CB -0.680 68.222 68.868 0.057 0.000 0.868 132 T HN 0.287 nan 8.240 nan 0.000 0.444 133 V N -0.033 119.967 119.914 0.145 0.000 2.287 133 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 133 V C 2.091 178.235 176.094 0.083 0.000 1.053 133 V CA 1.562 63.839 62.300 -0.038 0.000 1.027 133 V CB -0.731 30.756 31.823 -0.560 0.000 0.646 133 V HN 0.610 nan 8.190 nan 0.000 0.447 134 W N -0.611 120.776 121.300 0.146 0.000 2.363 134 W HA -0.187 4.473 4.660 -0.000 0.000 0.296 134 W C 2.653 179.346 176.519 0.290 0.000 1.212 134 W CA 1.693 59.117 57.345 0.132 0.000 1.260 134 W CB -0.549 28.976 29.460 0.108 0.000 1.131 134 W HN 0.390 nan 8.180 nan 0.000 0.530 135 H N -0.895 118.487 119.070 0.519 0.000 2.293 135 H HA -0.264 4.291 4.556 -0.000 0.000 0.300 135 H C 1.963 177.557 175.328 0.443 0.000 1.082 135 H CA 2.147 58.471 56.048 0.461 0.000 1.308 135 H CB -1.033 28.985 29.762 0.427 0.000 1.375 135 H HN 0.094 nan 8.280 nan 0.000 0.495 136 F N 1.433 121.455 119.950 0.120 0.000 2.161 136 F HA -0.136 4.391 4.527 -0.000 0.000 0.300 136 F C 2.821 178.694 175.800 0.121 0.000 1.089 136 F CA 1.896 59.922 58.000 0.043 0.000 1.282 136 F CB -0.461 38.655 39.000 0.194 0.000 1.010 136 F HN 0.136 nan 8.300 nan 0.000 0.485 137 R N 0.167 120.777 120.500 0.183 0.000 2.096 137 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 137 R C 2.445 178.892 176.300 0.246 0.000 1.127 137 R CA 1.479 57.660 56.100 0.135 0.000 0.968 137 R CB -0.209 30.137 30.300 0.076 0.000 0.861 137 R HN 0.257 nan 8.270 nan 0.000 0.440 138 R N -0.294 120.401 120.500 0.325 0.000 2.092 138 R HA -0.063 4.276 4.340 -0.000 0.000 0.231 138 R C 2.282 178.751 176.300 0.281 0.000 1.119 138 R CA 1.349 57.709 56.100 0.432 0.000 0.970 138 R CB -0.195 30.387 30.300 0.469 0.000 0.864 138 R HN 0.100 nan 8.270 nan 0.000 0.440 139 V N 1.739 121.677 119.914 0.040 0.000 2.287 139 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 139 V C 2.340 178.365 176.094 -0.114 0.000 1.053 139 V CA 1.760 64.019 62.300 -0.069 0.000 1.027 139 V CB -0.450 31.254 31.823 -0.198 0.000 0.646 139 V HN 0.295 nan 8.190 nan 0.000 0.447 140 L N -0.898 120.198 121.223 -0.211 0.000 2.046 140 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 140 L C 2.466 179.264 176.870 -0.121 0.000 1.077 140 L CA 1.400 56.128 54.840 -0.185 0.000 0.747 140 L CB -0.634 41.343 42.059 -0.137 0.000 0.896 140 L HN 0.298 nan 8.230 nan 0.000 0.432 141 L N -0.493 120.744 121.223 0.023 0.000 2.051 141 L HA -0.276 4.064 4.340 -0.000 0.000 0.214 141 L C 2.957 179.777 176.870 -0.084 0.000 1.076 141 L CA 1.514 56.363 54.840 0.015 0.000 0.758 141 L CB -0.442 41.812 42.059 0.325 0.000 0.890 141 L HN 0.275 nan 8.230 nan 0.000 0.433 142 R N -0.996 119.449 120.500 -0.092 0.000 2.055 142 R HA -0.072 4.268 4.340 -0.000 0.000 0.228 142 R C 2.495 178.699 176.300 -0.160 0.000 1.143 142 R CA 1.424 57.405 56.100 -0.198 0.000 0.945 142 R CB -0.472 29.689 30.300 -0.233 0.000 0.841 142 R HN 0.225 nan 8.270 nan 0.000 0.429 143 S N 1.634 117.255 115.700 -0.131 0.000 2.368 143 S HA -0.144 4.326 4.470 -0.000 0.000 0.226 143 S C 1.829 176.350 174.600 -0.132 0.000 1.044 143 S CA 1.384 59.514 58.200 -0.117 0.000 1.062 143 S CB -0.299 62.837 63.200 -0.106 0.000 0.931 143 S HN 0.254 nan 8.310 nan 0.000 0.440 144 L N 1.051 122.170 121.223 -0.172 0.000 2.627 144 L HA 0.120 4.460 4.340 -0.000 0.000 0.233 144 L C 0.292 177.045 176.870 -0.195 0.000 1.144 144 L CA 0.152 54.875 54.840 -0.195 0.000 0.892 144 L CB -0.792 41.096 42.059 -0.284 0.000 1.039 144 L HN 0.344 nan 8.230 nan 0.000 0.442 145 Q N 0.993 120.688 119.800 -0.175 0.000 2.423 145 Q HA -0.173 4.167 4.340 -0.000 0.000 0.332 145 Q C -0.289 175.616 176.000 -0.159 0.000 1.355 145 Q CA 0.567 56.278 55.803 -0.154 0.000 0.947 145 Q CB -0.796 27.869 28.738 -0.122 0.000 1.189 145 Q HN 0.368 nan 8.270 nan 0.000 0.418 146 K N 0.952 121.233 120.400 -0.200 0.000 2.219 146 K HA 0.086 4.406 4.320 -0.000 0.000 0.258 146 K C 0.149 176.694 176.600 -0.092 0.000 1.008 146 K CA -0.444 55.719 56.287 -0.208 0.000 0.928 146 K CB 0.416 32.703 32.500 -0.354 0.000 0.983 146 K HN 0.137 nan 8.250 nan 0.000 0.484 147 D N 2.361 122.722 120.400 -0.066 0.000 2.342 147 D HA -0.009 4.631 4.640 -0.000 0.000 0.260 147 D C 1.010 177.329 176.300 0.031 0.000 1.278 147 D CA 0.118 54.108 54.000 -0.016 0.000 0.910 147 D CB 0.258 41.050 40.800 -0.014 0.000 1.079 147 D HN 0.358 nan 8.370 nan 0.000 0.496 148 L N 2.827 124.085 121.223 0.058 0.000 2.191 148 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 148 L C 2.100 179.017 176.870 0.078 0.000 1.103 148 L CA 0.737 55.643 54.840 0.110 0.000 0.769 148 L CB -0.227 41.928 42.059 0.160 0.000 0.908 148 L HN 0.430 nan 8.230 nan 0.000 0.438 149 Q N 0.011 119.840 119.800 0.048 0.000 2.224 149 Q HA -0.185 4.155 4.340 -0.000 0.000 0.203 149 Q C 2.214 178.233 176.000 0.032 0.000 0.970 149 Q CA 1.487 57.307 55.803 0.028 0.000 0.865 149 Q CB -0.021 28.726 28.738 0.015 0.000 0.922 149 Q HN 0.312 nan 8.270 nan 0.000 0.445 150 E N -0.423 119.804 120.200 0.045 0.000 2.076 150 E HA -0.156 4.193 4.350 -0.000 0.000 0.190 150 E C 1.725 178.387 176.600 0.104 0.000 0.979 150 E CA 1.153 57.586 56.400 0.056 0.000 0.807 150 E CB -0.158 29.567 29.700 0.042 0.000 0.761 150 E HN 0.555 nan 8.360 nan 0.000 0.454 151 E N -0.071 120.212 120.200 0.139 0.000 2.160 151 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 151 E C 2.015 178.724 176.600 0.181 0.000 0.991 151 E CA 1.578 58.120 56.400 0.236 0.000 0.810 151 E CB -0.301 29.559 29.700 0.267 0.000 0.742 151 E HN 0.288 nan 8.360 nan 0.000 0.466 152 M N 0.639 120.277 119.600 0.065 0.000 2.149 152 M HA -0.137 4.343 4.480 -0.000 0.000 0.261 152 M C 1.603 177.863 176.300 -0.067 0.000 1.064 152 M CA 1.265 56.541 55.300 -0.041 0.000 1.102 152 M CB -1.072 31.489 32.600 -0.066 0.000 1.369 152 M HN 0.178 nan 8.290 nan 0.000 0.408 153 N N -0.370 118.331 118.700 0.001 0.000 2.142 153 N HA -0.185 4.555 4.740 -0.000 0.000 0.186 153 N C 1.698 177.229 175.510 0.036 0.000 1.023 153 N CA 1.126 54.174 53.050 -0.003 0.000 0.852 153 N CB -0.793 37.713 38.487 0.032 0.000 0.998 153 N HN 0.362 nan 8.380 nan 0.000 0.424 154 Y N 1.710 121.998 120.300 -0.019 0.000 2.053 154 Y HA -0.187 4.363 4.550 -0.000 0.000 0.277 154 Y C 2.347 178.243 175.900 -0.007 0.000 1.159 154 Y CA 1.231 59.333 58.100 0.003 0.000 1.125 154 Y CB -0.802 37.689 38.460 0.051 0.000 0.969 154 Y HN -0.054 nan 8.280 nan 0.000 0.492 155 I N 0.407 120.886 120.570 -0.151 0.000 2.361 155 I HA -0.286 3.884 4.170 -0.000 0.000 0.251 155 I C 2.287 178.175 176.117 -0.381 0.000 1.133 155 I CA 1.266 62.382 61.300 -0.307 0.000 1.413 155 I CB -0.648 37.263 38.000 -0.149 0.000 1.073 155 I HN 0.391 nan 8.210 nan 0.000 0.424 156 I N 0.088 120.444 120.570 -0.357 0.000 2.208 156 I HA -0.321 3.849 4.170 -0.000 0.000 0.245 156 I C 2.532 178.546 176.117 -0.172 0.000 1.097 156 I CA 1.332 62.387 61.300 -0.408 0.000 1.363 156 I CB -0.694 37.090 38.000 -0.361 0.000 1.051 156 I HN 0.286 nan 8.210 nan 0.000 0.413 157 A N 1.299 124.027 122.820 -0.154 0.000 1.855 157 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 157 A C 2.236 179.733 177.584 -0.146 0.000 1.191 157 A CA 1.150 53.126 52.037 -0.101 0.000 0.613 157 A CB -0.572 18.388 19.000 -0.067 0.000 0.829 157 A HN 0.256 nan 8.150 nan 0.000 0.442 158 I N 0.249 120.665 120.570 -0.257 0.000 2.151 158 I HA -0.284 3.886 4.170 -0.000 0.000 0.243 158 I C 2.465 178.450 176.117 -0.220 0.000 1.080 158 I CA 1.642 62.793 61.300 -0.249 0.000 1.339 158 I CB -1.215 36.581 38.000 -0.340 0.000 1.039 158 I HN 0.320 nan 8.210 nan 0.000 0.409 159 I N 0.530 120.923 120.570 -0.295 0.000 2.286 159 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 159 I C 2.443 178.443 176.117 -0.196 0.000 1.115 159 I CA 1.263 62.347 61.300 -0.361 0.000 1.392 159 I CB -0.354 37.323 38.000 -0.539 0.000 1.065 159 I HN 0.279 nan 8.210 nan 0.000 0.418 160 E N 0.673 120.817 120.200 -0.093 0.000 2.110 160 E HA -0.248 4.101 4.350 -0.000 0.000 0.193 160 E C 2.363 178.931 176.600 -0.054 0.000 0.988 160 E CA 1.623 57.991 56.400 -0.053 0.000 0.804 160 E CB -0.091 29.602 29.700 -0.010 0.000 0.745 160 E HN 0.627 nan 8.360 nan 0.000 0.458 161 E N 0.856 121.019 120.200 -0.062 0.000 2.158 161 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 161 E C 0.927 177.504 176.600 -0.037 0.000 0.982 161 E CA 0.815 57.191 56.400 -0.041 0.000 0.823 161 E CB -0.154 29.523 29.700 -0.039 0.000 0.766 161 E HN 0.251 nan 8.360 nan 0.000 0.468 162 Q N -0.328 119.432 119.800 -0.066 0.000 3.075 162 Q HA 0.160 4.500 4.340 -0.000 0.000 0.318 162 Q C -2.172 173.779 176.000 -0.081 0.000 0.907 162 Q CA -1.382 54.389 55.803 -0.054 0.000 0.882 162 Q CB 1.945 30.656 28.738 -0.045 0.000 1.386 162 Q HN 0.315 nan 8.270 nan 0.000 0.408 163 P HA -0.129 nan 4.420 nan 0.000 0.231 163 P C 0.299 177.711 177.300 0.187 0.000 1.158 163 P CA 0.862 64.016 63.100 0.089 0.000 0.763 163 P CB 0.412 32.172 31.700 0.098 0.000 0.805 164 K N -0.386 120.025 120.400 0.018 0.000 2.478 164 K HA 0.147 4.467 4.320 -0.000 0.000 0.205 164 K C 0.428 176.855 176.600 -0.288 0.000 1.033 164 K CA -0.334 55.898 56.287 -0.093 0.000 1.091 164 K CB 0.027 32.570 32.500 0.072 0.000 0.844 164 K HN 0.105 nan 8.250 nan 0.000 0.507 165 N N 0.670 119.233 118.700 -0.228 0.000 2.419 165 N HA 0.053 4.793 4.740 -0.000 0.000 0.264 165 N C 0.531 175.951 175.510 -0.149 0.000 1.031 165 N CA 0.022 53.001 53.050 -0.118 0.000 0.951 165 N CB 0.582 39.037 38.487 -0.053 0.000 1.101 165 N HN -0.055 nan 8.380 nan 0.000 0.488 166 Y N 2.618 122.912 120.300 -0.011 0.000 2.181 166 Y HA -0.186 4.364 4.550 -0.000 0.000 0.288 166 Y C 2.103 178.036 175.900 0.056 0.000 1.146 166 Y CA 1.423 59.576 58.100 0.088 0.000 1.164 166 Y CB 0.125 38.662 38.460 0.129 0.000 0.982 166 Y HN 0.573 nan 8.280 nan 0.000 0.515 167 Q N -0.253 119.632 119.800 0.141 0.000 2.135 167 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 167 Q C 2.524 178.268 176.000 -0.426 0.000 0.981 167 Q CA 1.998 57.759 55.803 -0.070 0.000 0.856 167 Q CB -0.954 27.748 28.738 -0.060 0.000 0.902 167 Q HN 0.558 nan 8.270 nan 0.000 0.425 168 V N -3.370 116.246 119.914 -0.496 0.000 2.427 168 V HA -0.162 3.957 4.120 -0.000 0.000 0.248 168 V C 1.604 177.397 176.094 -0.500 0.000 1.051 168 V CA 1.387 63.258 62.300 -0.715 0.000 1.048 168 V CB -1.000 30.460 31.823 -0.605 0.000 0.666 168 V HN 0.346 nan 8.190 nan 0.000 0.456 169 W N 0.241 121.379 121.300 -0.270 0.000 2.418 169 W HA 0.025 4.685 4.660 -0.000 0.000 0.292 169 W C 2.687 179.113 176.519 -0.155 0.000 1.213 169 W CA 1.435 58.652 57.345 -0.213 0.000 1.283 169 W CB -0.495 28.892 29.460 -0.122 0.000 1.119 169 W HN 0.437 nan 8.180 nan 0.000 0.542 170 H N -1.315 117.779 119.070 0.041 0.000 2.353 170 H HA -0.234 4.322 4.556 -0.000 0.000 0.300 170 H C 2.098 177.343 175.328 -0.138 0.000 1.090 170 H CA 2.513 58.540 56.048 -0.036 0.000 1.327 170 H CB -0.618 29.138 29.762 -0.009 0.000 1.383 170 H HN 0.150 nan 8.280 nan 0.000 0.508 171 H N 0.355 119.170 119.070 -0.425 0.000 2.319 171 H HA -0.093 4.463 4.556 -0.000 0.000 0.299 171 H C 2.626 177.683 175.328 -0.450 0.000 1.092 171 H CA 2.161 57.909 56.048 -0.500 0.000 1.302 171 H CB -0.150 29.233 29.762 -0.632 0.000 1.373 171 H HN 0.273 nan 8.280 nan 0.000 0.497 172 R N 0.230 120.500 120.500 -0.383 0.000 2.096 172 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 172 R C 2.544 178.683 176.300 -0.267 0.000 1.127 172 R CA 1.592 57.471 56.100 -0.368 0.000 0.968 172 R CB -0.170 29.883 30.300 -0.412 0.000 0.861 172 R HN 0.320 nan 8.270 nan 0.000 0.440 173 R N 0.031 120.386 120.500 -0.243 0.000 2.096 173 R HA -0.089 4.250 4.340 -0.000 0.000 0.235 173 R C 2.047 178.065 176.300 -0.469 0.000 1.127 173 R CA 1.497 57.383 56.100 -0.356 0.000 0.968 173 R CB -0.099 29.864 30.300 -0.561 0.000 0.861 173 R HN 0.113 nan 8.270 nan 0.000 0.440 174 V N 1.418 120.961 119.914 -0.619 0.000 2.343 174 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 174 V C 2.380 177.956 176.094 -0.864 0.000 1.051 174 V CA 1.682 63.526 62.300 -0.759 0.000 1.036 174 V CB -0.412 30.835 31.823 -0.960 0.000 0.654 174 V HN 0.340 nan 8.190 nan 0.000 0.451 175 L N -0.390 120.383 121.223 -0.749 0.000 2.012 175 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 175 L C 2.495 179.307 176.870 -0.098 0.000 1.073 175 L CA 1.291 55.858 54.840 -0.454 0.000 0.748 175 L CB -0.734 41.114 42.059 -0.352 0.000 0.891 175 L HN 0.202 nan 8.230 nan 0.000 0.431 176 V N -0.155 119.744 119.914 -0.025 0.000 2.407 176 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 176 V C 2.341 178.645 176.094 0.350 0.000 1.055 176 V CA 1.740 64.145 62.300 0.176 0.000 1.049 176 V CB -0.500 31.520 31.823 0.330 0.000 0.662 176 V HN 0.460 nan 8.190 nan 0.000 0.455 177 E N -1.027 119.377 120.200 0.340 0.000 2.072 177 E HA -0.215 4.135 4.350 -0.000 0.000 0.191 177 E C 2.120 178.965 176.600 0.409 0.000 0.985 177 E CA 1.551 58.203 56.400 0.419 0.000 0.801 177 E CB -0.183 29.690 29.700 0.289 0.000 0.750 177 E HN 0.634 nan 8.360 nan 0.000 0.452 178 W N 0.926 122.302 121.300 0.126 0.000 2.333 178 W HA -0.117 4.543 4.660 -0.000 0.000 0.316 178 W C 2.045 178.614 176.519 0.083 0.000 1.215 178 W CA 0.773 58.166 57.345 0.079 0.000 1.278 178 W CB -1.049 28.431 29.460 0.035 0.000 1.154 178 W HN 0.099 nan 8.180 nan 0.000 0.486 179 L N 0.376 121.796 121.223 0.328 0.000 2.291 179 L HA -0.103 4.237 4.340 -0.000 0.000 0.214 179 L C 1.187 178.169 176.870 0.186 0.000 1.120 179 L CA 0.909 55.868 54.840 0.198 0.000 0.799 179 L CB -0.727 41.410 42.059 0.129 0.000 0.925 179 L HN -0.083 nan 8.230 nan 0.000 0.446 180 K N 0.622 121.186 120.400 0.273 0.000 3.069 180 K HA -0.221 4.098 4.320 -0.000 0.000 0.267 180 K C -0.246 176.490 176.600 0.227 0.000 1.082 180 K CA 0.816 57.324 56.287 0.368 0.000 0.782 180 K CB -1.758 30.899 32.500 0.262 0.000 1.230 180 K HN 0.367 nan 8.250 nan 0.000 0.488 181 D N 0.326 120.748 120.400 0.036 0.000 2.454 181 D HA 0.240 4.880 4.640 -0.000 0.000 0.247 181 D C -1.726 174.378 176.300 -0.326 0.000 1.129 181 D CA -1.939 51.992 54.000 -0.115 0.000 0.877 181 D CB 1.216 41.993 40.800 -0.037 0.000 1.082 181 D HN -0.058 nan 8.370 nan 0.000 0.537 182 P HA 0.039 nan 4.420 nan 0.000 0.268 182 P C 1.021 178.129 177.300 -0.320 0.000 1.329 182 P CA 0.017 62.724 63.100 -0.655 0.000 0.899 182 P CB 0.315 31.251 31.700 -1.274 0.000 1.378 183 S N 1.683 117.252 115.700 -0.220 0.000 2.392 183 S HA -0.263 4.207 4.470 -0.000 0.000 0.232 183 S C 1.777 176.321 174.600 -0.093 0.000 1.041 183 S CA 1.593 59.715 58.200 -0.130 0.000 1.026 183 S CB -1.279 61.869 63.200 -0.088 0.000 0.845 183 S HN 0.452 nan 8.310 nan 0.000 0.465 184 Q N -0.443 119.308 119.800 -0.082 0.000 2.247 184 Q HA 0.321 4.661 4.340 -0.000 0.000 0.211 184 Q C 1.179 177.187 176.000 0.013 0.000 0.861 184 Q CA -0.234 55.546 55.803 -0.038 0.000 0.949 184 Q CB 0.111 28.823 28.738 -0.043 0.000 1.115 184 Q HN 0.310 nan 8.270 nan 0.000 0.507 185 E N 2.024 122.224 120.200 -0.000 0.000 2.017 185 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 185 E C 2.042 178.706 176.600 0.106 0.000 0.997 185 E CA 0.988 57.456 56.400 0.113 0.000 0.804 185 E CB -0.309 29.435 29.700 0.073 0.000 0.757 185 E HN 0.382 nan 8.360 nan 0.000 0.448 186 L N 0.868 122.074 121.223 -0.028 0.000 2.081 186 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 186 L C 2.641 179.431 176.870 -0.133 0.000 1.080 186 L CA 1.532 56.301 54.840 -0.118 0.000 0.754 186 L CB -0.414 41.537 42.059 -0.179 0.000 0.893 186 L HN 0.228 nan 8.230 nan 0.000 0.433 187 E N 0.058 120.224 120.200 -0.056 0.000 2.072 187 E HA -0.241 4.109 4.350 -0.000 0.000 0.190 187 E C 2.178 178.782 176.600 0.007 0.000 0.982 187 E CA 0.905 57.281 56.400 -0.041 0.000 0.803 187 E CB -0.096 29.599 29.700 -0.008 0.000 0.755 187 E HN 0.346 nan 8.360 nan 0.000 0.453 188 F N 1.774 121.685 119.950 -0.064 0.000 2.069 188 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 188 F C 1.937 177.717 175.800 -0.033 0.000 1.113 188 F CA 1.660 59.630 58.000 -0.051 0.000 1.214 188 F CB -0.378 38.592 39.000 -0.049 0.000 0.978 188 F HN 0.005 nan 8.300 nan 0.000 0.474 189 I N 0.482 120.942 120.570 -0.184 0.000 2.264 189 I HA -0.325 3.845 4.170 -0.000 0.000 0.248 189 I C 2.694 178.620 176.117 -0.318 0.000 1.111 189 I CA 1.233 62.365 61.300 -0.280 0.000 1.382 189 I CB -1.067 36.873 38.000 -0.101 0.000 1.060 189 I HN 0.286 nan 8.210 nan 0.000 0.418 190 A N 0.564 123.235 122.820 -0.249 0.000 1.940 190 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 190 A C 1.941 179.450 177.584 -0.124 0.000 1.176 190 A CA 2.052 53.996 52.037 -0.156 0.000 0.631 190 A CB -0.518 18.402 19.000 -0.132 0.000 0.814 190 A HN 0.364 nan 8.150 nan 0.000 0.446 191 D N 0.078 120.373 120.400 -0.174 0.000 2.097 191 D HA -0.104 4.536 4.640 -0.000 0.000 0.197 191 D C 1.928 178.110 176.300 -0.196 0.000 0.984 191 D CA 0.954 54.862 54.000 -0.152 0.000 0.826 191 D CB -0.292 40.425 40.800 -0.137 0.000 0.973 191 D HN 0.332 nan 8.370 nan 0.000 0.460 192 I N 1.019 121.385 120.570 -0.341 0.000 2.226 192 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 192 I C 2.397 178.418 176.117 -0.160 0.000 1.100 192 I CA 0.705 61.845 61.300 -0.267 0.000 1.374 192 I CB -0.918 36.893 38.000 -0.315 0.000 1.057 192 I HN 0.058 nan 8.210 nan 0.000 0.413 193 L N 0.244 121.348 121.223 -0.199 0.000 2.549 193 L HA -0.171 4.169 4.340 -0.000 0.000 0.230 193 L C 1.867 178.703 176.870 -0.057 0.000 1.162 193 L CA 0.818 55.560 54.840 -0.163 0.000 0.834 193 L CB -0.710 41.197 42.059 -0.254 0.000 0.947 193 L HN 0.385 nan 8.230 nan 0.000 0.452 194 N N -0.341 118.326 118.700 -0.055 0.000 2.376 194 N HA -0.152 4.588 4.740 -0.000 0.000 0.177 194 N C 1.624 177.129 175.510 -0.008 0.000 1.024 194 N CA 0.474 53.513 53.050 -0.018 0.000 0.893 194 N CB 0.235 38.710 38.487 -0.020 0.000 0.980 194 N HN 0.514 nan 8.380 nan 0.000 0.439 195 Q N -0.502 119.287 119.800 -0.018 0.000 2.392 195 Q HA 0.083 4.423 4.340 -0.000 0.000 0.203 195 Q C -0.695 175.316 176.000 0.017 0.000 0.917 195 Q CA 0.566 56.369 55.803 -0.001 0.000 0.939 195 Q CB 0.583 29.317 28.738 -0.007 0.000 1.063 195 Q HN -0.027 nan 8.270 nan 0.000 0.516 196 D N -0.352 120.060 120.400 0.020 0.000 2.349 196 D HA 0.193 4.833 4.640 -0.000 0.000 0.224 196 D C -0.346 175.993 176.300 0.065 0.000 1.323 196 D CA -0.001 54.029 54.000 0.050 0.000 0.917 196 D CB 0.787 41.623 40.800 0.059 0.000 1.524 196 D HN 0.078 nan 8.370 nan 0.000 0.505 197 A N 3.078 125.958 122.820 0.100 0.000 2.259 197 A HA -0.066 4.254 4.320 -0.000 0.000 0.212 197 A C 1.383 179.195 177.584 0.381 0.000 1.178 197 A CA 0.906 53.052 52.037 0.183 0.000 0.734 197 A CB 0.032 19.132 19.000 0.166 0.000 0.774 197 A HN 0.413 nan 8.150 nan 0.000 0.481 198 K N -0.307 120.266 120.400 0.287 0.000 2.447 198 K HA 0.079 4.399 4.320 -0.000 0.000 0.205 198 K C 0.060 176.846 176.600 0.310 0.000 1.059 198 K CA -0.424 56.065 56.287 0.337 0.000 1.065 198 K CB 0.245 32.858 32.500 0.187 0.000 0.885 198 K HN 0.286 nan 8.250 nan 0.000 0.545 199 N N 1.641 120.466 118.700 0.208 0.000 2.394 199 N HA -0.139 4.601 4.740 -0.000 0.000 0.277 199 N C 0.535 176.122 175.510 0.128 0.000 1.346 199 N CA 0.495 53.621 53.050 0.127 0.000 0.910 199 N CB 0.147 38.656 38.487 0.038 0.000 1.201 199 N HN 0.191 nan 8.380 nan 0.000 0.488 200 Y N 4.627 124.913 120.300 -0.023 0.000 2.207 200 Y HA -0.272 4.278 4.550 -0.000 0.000 0.287 200 Y C 2.095 177.826 175.900 -0.281 0.000 1.156 200 Y CA 1.788 59.823 58.100 -0.107 0.000 1.182 200 Y CB 0.013 38.338 38.460 -0.225 0.000 0.979 200 Y HN 0.709 nan 8.280 nan 0.000 0.521 201 H N -1.275 117.650 119.070 -0.241 0.000 2.352 201 H HA -0.154 4.402 4.556 -0.000 0.000 0.299 201 H C 2.335 176.988 175.328 -1.124 0.000 1.097 201 H CA 1.273 56.869 56.048 -0.753 0.000 1.311 201 H CB -0.679 28.378 29.762 -1.174 0.000 1.377 201 H HN 0.488 nan 8.280 nan 0.000 0.504 202 A N 0.879 123.208 122.820 -0.817 0.000 1.877 202 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 202 A C 2.319 179.595 177.584 -0.512 0.000 1.186 202 A CA 1.327 52.900 52.037 -0.774 0.000 0.620 202 A CB -1.217 17.482 19.000 -0.502 0.000 0.822 202 A HN 0.441 nan 8.150 nan 0.000 0.443 203 W N -0.363 120.750 121.300 -0.311 0.000 2.363 203 W HA -0.140 4.520 4.660 -0.000 0.000 0.296 203 W C 2.651 178.976 176.519 -0.323 0.000 1.212 203 W CA 1.435 58.607 57.345 -0.287 0.000 1.260 203 W CB -0.186 29.064 29.460 -0.350 0.000 1.131 203 W HN 0.530 nan 8.180 nan 0.000 0.530 204 Q N -0.364 119.331 119.800 -0.175 0.000 2.050 204 Q HA -0.302 4.038 4.340 -0.000 0.000 0.202 204 Q C 2.105 178.097 176.000 -0.014 0.000 0.980 204 Q CA 2.150 57.869 55.803 -0.139 0.000 0.840 204 Q CB -0.446 28.215 28.738 -0.129 0.000 0.898 204 Q HN 0.386 nan 8.270 nan 0.000 0.424 205 H N -0.092 118.895 119.070 -0.139 0.000 2.387 205 H HA -0.045 4.511 4.556 -0.000 0.000 0.299 205 H C 2.072 177.500 175.328 0.168 0.000 1.090 205 H CA 1.940 58.027 56.048 0.065 0.000 1.332 205 H CB 0.104 29.903 29.762 0.062 0.000 1.386 205 H HN 0.144 nan 8.280 nan 0.000 0.516 206 R N 0.056 120.587 120.500 0.051 0.000 2.081 206 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 206 R C 2.274 178.564 176.300 -0.016 0.000 1.131 206 R CA 1.865 57.966 56.100 0.002 0.000 0.960 206 R CB -0.015 30.254 30.300 -0.052 0.000 0.856 206 R HN 0.518 nan 8.270 nan 0.000 0.436 207 Q N -1.071 118.693 119.800 -0.061 0.000 2.119 207 Q HA -0.221 4.119 4.340 -0.000 0.000 0.201 207 Q C 1.685 177.701 176.000 0.027 0.000 0.972 207 Q CA 1.597 57.292 55.803 -0.181 0.000 0.847 207 Q CB -0.208 28.175 28.738 -0.592 0.000 0.903 207 Q HN 0.467 nan 8.270 nan 0.000 0.433 208 W N 0.766 122.005 121.300 -0.101 0.000 2.355 208 W HA -0.208 4.452 4.660 -0.000 0.000 0.309 208 W C 1.799 178.297 176.519 -0.035 0.000 1.206 208 W CA 1.364 58.677 57.345 -0.054 0.000 1.284 208 W CB -0.426 28.979 29.460 -0.092 0.000 1.145 208 W HN -0.182 nan 8.180 nan 0.000 0.502 209 V N 1.571 121.336 119.914 -0.247 0.000 2.233 209 V HA -0.358 3.762 4.120 -0.000 0.000 0.247 209 V C 2.346 178.249 176.094 -0.318 0.000 1.050 209 V CA 2.380 64.431 62.300 -0.416 0.000 1.010 209 V CB -1.130 30.571 31.823 -0.204 0.000 0.637 209 V HN 0.239 nan 8.190 nan 0.000 0.444 210 I N -0.376 120.020 120.570 -0.291 0.000 2.194 210 I HA -0.368 3.802 4.170 -0.000 0.000 0.246 210 I C 2.662 178.363 176.117 -0.693 0.000 1.093 210 I CA 2.132 63.134 61.300 -0.496 0.000 1.355 210 I CB -0.334 37.382 38.000 -0.474 0.000 1.046 210 I HN 0.387 nan 8.210 nan 0.000 0.413 211 Q N 0.875 120.435 119.800 -0.399 0.000 2.016 211 Q HA -0.262 4.078 4.340 -0.000 0.000 0.200 211 Q C 2.063 177.942 176.000 -0.201 0.000 0.978 211 Q CA 1.756 57.470 55.803 -0.148 0.000 0.833 211 Q CB -0.069 28.750 28.738 0.135 0.000 0.895 211 Q HN 0.271 nan 8.270 nan 0.000 0.427 212 E N -0.603 119.340 120.200 -0.428 0.000 2.118 212 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 212 E C 0.361 176.531 176.600 -0.717 0.000 0.992 212 E CA 1.309 57.324 56.400 -0.642 0.000 0.804 212 E CB -0.059 28.947 29.700 -1.156 0.000 0.741 212 E HN 0.449 nan 8.360 nan 0.000 0.458 213 F N 0.214 119.943 119.950 -0.369 0.000 2.668 213 F HA 0.290 4.817 4.527 -0.000 0.000 0.301 213 F C -0.089 175.592 175.800 -0.197 0.000 1.106 213 F CA -0.066 57.788 58.000 -0.245 0.000 1.289 213 F CB -0.186 38.662 39.000 -0.252 0.000 1.006 213 F HN -0.116 nan 8.300 nan 0.000 0.535 214 R N 0.583 121.026 120.500 -0.095 0.000 3.022 214 R HA -0.226 4.114 4.340 -0.000 0.000 0.248 214 R C -1.651 174.556 176.300 -0.155 0.000 0.874 214 R CA 0.590 56.657 56.100 -0.055 0.000 0.626 214 R CB -2.556 27.848 30.300 0.173 0.000 1.255 214 R HN 0.524 nan 8.270 nan 0.000 0.496 215 L N 1.546 122.498 121.223 -0.452 0.000 2.959 215 L HA 0.311 4.651 4.340 -0.000 0.000 0.236 215 L C 0.463 177.136 176.870 -0.328 0.000 1.296 215 L CA -0.695 53.974 54.840 -0.284 0.000 1.047 215 L CB -0.146 41.773 42.059 -0.234 0.000 1.395 215 L HN 0.445 nan 8.230 nan 0.000 0.492 216 W N -0.561 120.721 121.300 -0.029 0.000 2.576 216 W HA -0.008 4.652 4.660 -0.000 0.000 0.270 216 W C 1.855 178.353 176.519 -0.035 0.000 1.255 216 W CA -0.162 57.156 57.345 -0.045 0.000 1.314 216 W CB -0.114 29.290 29.460 -0.094 0.000 1.101 216 W HN 0.315 nan 8.180 nan 0.000 0.595 217 D N 1.008 121.508 120.400 0.167 0.000 2.248 217 D HA -0.248 4.392 4.640 -0.000 0.000 0.191 217 D C 0.931 177.269 176.300 0.063 0.000 1.013 217 D CA 1.808 55.861 54.000 0.089 0.000 0.883 217 D CB -0.524 40.306 40.800 0.051 0.000 0.915 217 D HN 0.313 nan 8.370 nan 0.000 0.448 218 N N -0.749 117.983 118.700 0.053 0.000 2.171 218 N HA 0.001 4.741 4.740 -0.000 0.000 0.212 218 N C 1.171 176.736 175.510 0.091 0.000 1.184 218 N CA -0.035 53.047 53.050 0.052 0.000 0.888 218 N CB 0.638 39.140 38.487 0.024 0.000 1.038 218 N HN 0.006 nan 8.380 nan 0.000 0.517 219 E N 0.930 121.199 120.200 0.115 0.000 2.051 219 E HA -0.063 4.287 4.350 -0.000 0.000 0.192 219 E C 1.580 178.293 176.600 0.188 0.000 0.991 219 E CA 0.719 57.231 56.400 0.188 0.000 0.799 219 E CB -0.222 29.609 29.700 0.218 0.000 0.748 219 E HN 0.182 nan 8.360 nan 0.000 0.449 220 L N 1.002 122.292 121.223 0.112 0.000 2.129 220 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 220 L C 2.287 179.156 176.870 -0.002 0.000 1.087 220 L CA 1.992 56.848 54.840 0.027 0.000 0.757 220 L CB -0.591 41.450 42.059 -0.029 0.000 0.896 220 L HN 0.293 nan 8.230 nan 0.000 0.434 221 Q N -2.188 117.636 119.800 0.041 0.000 2.083 221 Q HA -0.253 4.087 4.340 -0.000 0.000 0.198 221 Q C 2.250 178.292 176.000 0.070 0.000 0.969 221 Q CA 1.491 57.313 55.803 0.031 0.000 0.838 221 Q CB -0.352 28.413 28.738 0.046 0.000 0.900 221 Q HN 0.607 nan 8.270 nan 0.000 0.436 222 Y N 0.645 120.948 120.300 0.006 0.000 2.165 222 Y HA -0.239 4.311 4.550 -0.000 0.000 0.286 222 Y C 1.974 177.891 175.900 0.029 0.000 1.155 222 Y CA 1.472 59.587 58.100 0.025 0.000 1.164 222 Y CB -0.459 38.030 38.460 0.049 0.000 0.978 222 Y HN -0.055 nan 8.280 nan 0.000 0.513 223 V N 0.541 120.437 119.914 -0.029 0.000 2.255 223 V HA -0.322 3.798 4.120 -0.000 0.000 0.247 223 V C 2.152 178.117 176.094 -0.216 0.000 1.051 223 V CA 2.313 64.522 62.300 -0.152 0.000 1.018 223 V CB -0.727 31.037 31.823 -0.098 0.000 0.641 223 V HN 0.347 nan 8.190 nan 0.000 0.445 224 D N -0.681 119.623 120.400 -0.160 0.000 2.158 224 D HA -0.219 4.421 4.640 -0.000 0.000 0.197 224 D C 2.193 178.433 176.300 -0.099 0.000 0.995 224 D CA 1.559 55.486 54.000 -0.121 0.000 0.846 224 D CB -0.239 40.503 40.800 -0.096 0.000 0.941 224 D HN 0.545 nan 8.370 nan 0.000 0.456 225 Q N 0.136 119.866 119.800 -0.116 0.000 2.046 225 Q HA -0.096 4.244 4.340 -0.000 0.000 0.200 225 Q C 2.389 178.299 176.000 -0.151 0.000 0.975 225 Q CA 0.699 56.438 55.803 -0.106 0.000 0.836 225 Q CB -0.163 28.527 28.738 -0.080 0.000 0.896 225 Q HN 0.308 nan 8.270 nan 0.000 0.428 226 L N 0.595 121.661 121.223 -0.262 0.000 2.093 226 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 226 L C 2.508 179.285 176.870 -0.155 0.000 1.085 226 L CA 0.637 55.340 54.840 -0.228 0.000 0.755 226 L CB -0.280 41.594 42.059 -0.307 0.000 0.904 226 L HN 0.309 nan 8.230 nan 0.000 0.435 227 L N -0.575 120.530 121.223 -0.196 0.000 2.265 227 L HA -0.222 4.118 4.340 -0.000 0.000 0.215 227 L C 2.741 179.554 176.870 -0.095 0.000 1.117 227 L CA 0.911 55.632 54.840 -0.197 0.000 0.782 227 L CB -0.342 41.523 42.059 -0.324 0.000 0.914 227 L HN 0.101 nan 8.230 nan 0.000 0.441 228 K N -0.633 119.723 120.400 -0.073 0.000 2.167 228 K HA -0.083 4.237 4.320 -0.000 0.000 0.203 228 K C 1.799 178.386 176.600 -0.021 0.000 1.052 228 K CA 0.813 57.079 56.287 -0.035 0.000 0.956 228 K CB -0.186 32.298 32.500 -0.026 0.000 0.735 228 K HN 0.500 nan 8.250 nan 0.000 0.451 229 E N 0.110 120.291 120.200 -0.031 0.000 2.208 229 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 229 E C 0.082 176.686 176.600 0.006 0.000 0.988 229 E CA 1.105 57.498 56.400 -0.012 0.000 0.828 229 E CB 0.191 29.880 29.700 -0.018 0.000 0.763 229 E HN 0.272 nan 8.360 nan 0.000 0.478 230 D N -0.769 119.635 120.400 0.006 0.000 2.362 230 D HA -0.039 4.601 4.640 -0.000 0.000 0.228 230 D C -0.092 176.240 176.300 0.054 0.000 1.326 230 D CA -0.176 53.846 54.000 0.036 0.000 0.927 230 D CB 0.859 41.686 40.800 0.046 0.000 1.501 230 D HN -0.125 nan 8.370 nan 0.000 0.519 231 V N 4.435 124.397 119.914 0.079 0.000 3.241 231 V HA 0.001 4.121 4.120 -0.000 0.000 0.269 231 V C 1.653 177.925 176.094 0.296 0.000 1.151 231 V CA 1.469 63.868 62.300 0.166 0.000 1.158 231 V CB -0.368 31.545 31.823 0.150 0.000 0.764 231 V HN 0.462 nan 8.190 nan 0.000 0.508 232 R N 0.237 120.844 120.500 0.179 0.000 2.334 232 R HA 0.125 4.465 4.340 -0.000 0.000 0.216 232 R C 0.753 177.143 176.300 0.150 0.000 0.905 232 R CA -0.172 56.018 56.100 0.150 0.000 1.064 232 R CB -0.114 30.245 30.300 0.099 0.000 1.046 232 R HN 0.387 nan 8.270 nan 0.000 0.508 233 N N 1.786 120.582 118.700 0.160 0.000 2.406 233 N HA -0.073 4.667 4.740 -0.000 0.000 0.269 233 N C 0.472 176.069 175.510 0.145 0.000 1.210 233 N CA 0.267 53.384 53.050 0.111 0.000 0.966 233 N CB 0.514 39.041 38.487 0.066 0.000 1.293 233 N HN 0.043 nan 8.380 nan 0.000 0.491 234 N N 1.794 120.553 118.700 0.098 0.000 2.272 234 N HA -0.123 4.617 4.740 -0.000 0.000 0.185 234 N C 1.122 176.608 175.510 -0.039 0.000 1.014 234 N CA 1.324 54.418 53.050 0.073 0.000 0.870 234 N CB 0.248 38.739 38.487 0.008 0.000 0.975 234 N HN 0.371 nan 8.380 nan 0.000 0.433 235 S N -1.065 114.520 115.700 -0.191 0.000 2.383 235 S HA -0.062 4.408 4.470 -0.000 0.000 0.227 235 S C 1.972 176.092 174.600 -0.801 0.000 1.026 235 S CA 0.966 58.815 58.200 -0.586 0.000 0.981 235 S CB -0.207 62.502 63.200 -0.818 0.000 0.818 235 S HN 0.181 nan 8.310 nan 0.000 0.472 236 V N -0.076 119.520 119.914 -0.530 0.000 2.427 236 V HA -0.135 3.985 4.120 -0.000 0.000 0.248 236 V C 1.861 177.730 176.094 -0.375 0.000 1.051 236 V CA 1.280 63.287 62.300 -0.489 0.000 1.048 236 V CB -0.800 30.834 31.823 -0.315 0.000 0.666 236 V HN 0.561 nan 8.190 nan 0.000 0.456 237 W N 0.618 121.770 121.300 -0.247 0.000 2.363 237 W HA -0.161 4.499 4.660 -0.000 0.000 0.296 237 W C 2.508 178.942 176.519 -0.142 0.000 1.212 237 W CA 1.771 58.979 57.345 -0.229 0.000 1.260 237 W CB -0.538 28.810 29.460 -0.187 0.000 1.131 237 W HN 0.311 nan 8.180 nan 0.000 0.530 238 N N 0.082 118.812 118.700 0.049 0.000 2.142 238 N HA -0.243 4.497 4.740 -0.000 0.000 0.186 238 N C 1.748 177.310 175.510 0.086 0.000 1.023 238 N CA 1.670 54.754 53.050 0.056 0.000 0.852 238 N CB -0.345 38.090 38.487 -0.087 0.000 0.998 238 N HN -0.001 nan 8.380 nan 0.000 0.424 239 Q N 0.806 120.540 119.800 -0.111 0.000 2.124 239 Q HA -0.075 4.265 4.340 -0.000 0.000 0.202 239 Q C 2.080 178.213 176.000 0.221 0.000 0.977 239 Q CA 1.405 57.234 55.803 0.044 0.000 0.850 239 Q CB -0.240 28.424 28.738 -0.123 0.000 0.901 239 Q HN 0.321 nan 8.270 nan 0.000 0.429 240 R N -0.980 119.557 120.500 0.060 0.000 2.073 240 R HA -0.202 4.137 4.340 -0.000 0.000 0.234 240 R C 2.346 178.799 176.300 0.254 0.000 1.134 240 R CA 1.665 57.791 56.100 0.042 0.000 0.952 240 R CB -0.536 29.626 30.300 -0.231 0.000 0.850 240 R HN 0.521 nan 8.270 nan 0.000 0.433 241 H N -0.213 119.060 119.070 0.337 0.000 2.387 241 H HA -0.184 4.372 4.556 -0.000 0.000 0.299 241 H C 1.854 177.420 175.328 0.398 0.000 1.090 241 H CA 1.855 58.218 56.048 0.525 0.000 1.332 241 H CB -0.266 29.812 29.762 0.527 0.000 1.386 241 H HN 0.233 nan 8.280 nan 0.000 0.516 242 F N 1.224 121.373 119.950 0.332 0.000 2.069 242 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 242 F C 2.367 178.307 175.800 0.234 0.000 1.113 242 F CA 1.610 59.779 58.000 0.283 0.000 1.214 242 F CB -0.901 38.258 39.000 0.265 0.000 0.978 242 F HN -0.041 nan 8.300 nan 0.000 0.474 243 V N 1.319 121.296 119.914 0.105 0.000 2.220 243 V HA -0.343 3.777 4.120 -0.000 0.000 0.246 243 V C 2.547 178.502 176.094 -0.232 0.000 1.049 243 V CA 2.412 64.706 62.300 -0.010 0.000 1.003 243 V CB -0.784 31.125 31.823 0.143 0.000 0.634 243 V HN 0.414 nan 8.190 nan 0.000 0.444 244 I N 1.214 121.675 120.570 -0.181 0.000 2.118 244 I HA -0.282 3.888 4.170 -0.000 0.000 0.241 244 I C 2.634 178.474 176.117 -0.461 0.000 1.070 244 I CA 2.141 63.222 61.300 -0.365 0.000 1.327 244 I CB -0.656 37.063 38.000 -0.469 0.000 1.034 244 I HN 0.509 nan 8.210 nan 0.000 0.405 245 S N 0.299 115.790 115.700 -0.349 0.000 2.469 245 S HA -0.101 4.369 4.470 -0.000 0.000 0.238 245 S C 1.454 175.863 174.600 -0.319 0.000 0.998 245 S CA 0.948 58.996 58.200 -0.252 0.000 0.957 245 S CB -0.413 62.709 63.200 -0.130 0.000 0.764 245 S HN 0.453 nan 8.310 nan 0.000 0.514 246 N N 1.101 119.487 118.700 -0.523 0.000 2.236 246 N HA 0.128 4.868 4.740 -0.000 0.000 0.196 246 N C 1.056 175.988 175.510 -0.964 0.000 1.114 246 N CA 1.048 53.616 53.050 -0.803 0.000 0.859 246 N CB 0.846 38.535 38.487 -1.330 0.000 0.982 246 N HN 0.813 nan 8.380 nan 0.000 0.493 247 T N -3.101 111.042 114.554 -0.684 0.000 2.964 247 T HA -0.006 4.343 4.350 -0.000 0.000 0.161 247 T C 1.911 176.391 174.700 -0.368 0.000 0.859 247 T CA 0.831 62.596 62.100 -0.559 0.000 1.015 247 T CB -0.622 67.969 68.868 -0.461 0.000 2.138 247 T HN -0.004 nan 8.240 nan 0.000 0.367 248 T N -0.192 114.169 114.554 -0.322 0.000 2.821 248 T HA 0.402 4.752 4.350 -0.000 0.000 0.267 248 T C 1.510 176.054 174.700 -0.261 0.000 1.046 248 T CA 1.159 63.103 62.100 -0.259 0.000 1.139 248 T CB -1.377 67.344 68.868 -0.245 0.000 0.871 248 T HN 1.808 nan 8.240 nan 0.000 0.454 249 G N 0.188 108.780 108.800 -0.347 0.000 2.757 249 G HA2 -0.144 3.815 3.960 -0.000 0.000 0.638 249 G HA3 -0.144 3.815 3.960 -0.000 0.000 0.638 249 G C -0.239 174.443 174.900 -0.364 0.000 1.344 249 G CA -0.161 44.772 45.100 -0.278 0.000 0.855 249 G HN 0.363 nan 8.290 nan 0.000 0.537 250 Y N 0.203 120.448 120.300 -0.091 0.000 2.467 250 Y HA 0.318 4.868 4.550 -0.000 0.000 0.250 250 Y C 2.733 178.614 175.900 -0.032 0.000 1.155 250 Y CA 0.928 58.990 58.100 -0.064 0.000 1.249 250 Y CB 0.874 39.295 38.460 -0.064 0.000 1.146 250 Y HN 0.431 nan 8.280 nan 0.000 0.524 251 S N -0.547 115.195 115.700 0.070 0.000 2.423 251 S HA -0.145 4.325 4.470 -0.000 0.000 0.231 251 S C 0.502 175.119 174.600 0.028 0.000 1.014 251 S CA 0.762 58.993 58.200 0.051 0.000 0.965 251 S CB -0.290 62.924 63.200 0.024 0.000 0.785 251 S HN 0.377 nan 8.310 nan 0.000 0.495 252 D N 1.580 121.976 120.400 -0.006 0.000 2.348 252 D HA 0.078 4.718 4.640 -0.000 0.000 0.259 252 D C 1.127 177.434 176.300 0.011 0.000 1.296 252 D CA -0.019 53.972 54.000 -0.014 0.000 0.931 252 D CB 0.356 41.127 40.800 -0.050 0.000 1.067 252 D HN 0.042 nan 8.370 nan 0.000 0.503 253 R N 3.179 123.696 120.500 0.030 0.000 2.185 253 R HA -0.221 4.119 4.340 -0.000 0.000 0.247 253 R C 1.735 178.056 176.300 0.036 0.000 1.159 253 R CA 1.260 57.389 56.100 0.050 0.000 0.988 253 R CB -0.290 30.041 30.300 0.052 0.000 0.871 253 R HN 0.511 nan 8.270 nan 0.000 0.458 254 A N 0.656 123.483 122.820 0.013 0.000 1.898 254 A HA -0.078 4.241 4.320 -0.000 0.000 0.216 254 A C 2.398 179.981 177.584 -0.002 0.000 1.181 254 A CA 1.204 53.243 52.037 0.004 0.000 0.620 254 A CB -0.300 18.693 19.000 -0.011 0.000 0.819 254 A HN 0.103 nan 8.150 nan 0.000 0.442 255 V N -0.256 119.646 119.914 -0.020 0.000 2.323 255 V HA -0.194 3.926 4.120 -0.000 0.000 0.244 255 V C 2.449 178.555 176.094 0.021 0.000 1.041 255 V CA 1.741 64.015 62.300 -0.044 0.000 1.025 255 V CB -0.915 30.830 31.823 -0.129 0.000 0.656 255 V HN 0.545 nan 8.190 nan 0.000 0.451 256 L N 0.765 122.028 121.223 0.067 0.000 2.013 256 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 256 L C 2.486 179.404 176.870 0.080 0.000 1.073 256 L CA 2.573 57.491 54.840 0.129 0.000 0.753 256 L CB -0.789 41.339 42.059 0.114 0.000 0.890 256 L HN 0.464 nan 8.230 nan 0.000 0.432 257 E N -0.147 120.087 120.200 0.056 0.000 2.058 257 E HA -0.285 4.065 4.350 -0.000 0.000 0.194 257 E C 2.456 179.089 176.600 0.054 0.000 0.997 257 E CA 1.787 58.213 56.400 0.044 0.000 0.801 257 E CB -0.370 29.354 29.700 0.040 0.000 0.746 257 E HN 0.476 nan 8.360 nan 0.000 0.450 258 R N -0.003 120.528 120.500 0.052 0.000 2.091 258 R HA -0.167 4.173 4.340 -0.000 0.000 0.238 258 R C 1.991 178.363 176.300 0.120 0.000 1.136 258 R CA 1.723 57.858 56.100 0.059 0.000 0.959 258 R CB -0.126 30.182 30.300 0.014 0.000 0.856 258 R HN 0.145 nan 8.270 nan 0.000 0.437 259 E N 0.124 120.415 120.200 0.150 0.000 2.047 259 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 259 E C 2.124 178.897 176.600 0.288 0.000 0.987 259 E CA 1.208 57.780 56.400 0.287 0.000 0.799 259 E CB -0.360 29.567 29.700 0.378 0.000 0.752 259 E HN 0.197 nan 8.360 nan 0.000 0.449 260 V N 1.450 121.446 119.914 0.138 0.000 2.392 260 V HA -0.267 3.853 4.120 -0.000 0.000 0.249 260 V C 2.521 178.641 176.094 0.044 0.000 1.059 260 V CA 1.838 64.165 62.300 0.044 0.000 1.051 260 V CB -0.450 31.342 31.823 -0.052 0.000 0.658 260 V HN 0.189 nan 8.190 nan 0.000 0.455 261 Q N -0.774 119.070 119.800 0.072 0.000 2.046 261 Q HA -0.208 4.132 4.340 -0.000 0.000 0.200 261 Q C 2.059 178.115 176.000 0.094 0.000 0.975 261 Q CA 1.965 57.800 55.803 0.053 0.000 0.836 261 Q CB -0.619 28.155 28.738 0.059 0.000 0.896 261 Q HN 0.729 nan 8.270 nan 0.000 0.428 262 Y N 0.258 120.584 120.300 0.042 0.000 2.165 262 Y HA -0.245 4.305 4.550 -0.000 0.000 0.286 262 Y C 2.044 177.998 175.900 0.091 0.000 1.155 262 Y CA 2.267 60.400 58.100 0.056 0.000 1.164 262 Y CB -0.517 37.987 38.460 0.073 0.000 0.978 262 Y HN 0.136 nan 8.280 nan 0.000 0.513 263 T N 1.125 115.786 114.554 0.178 0.000 2.737 263 T HA -0.162 4.188 4.350 -0.000 0.000 0.265 263 T C 2.055 176.657 174.700 -0.164 0.000 1.038 263 T CA 1.666 63.822 62.100 0.094 0.000 1.144 263 T CB -0.600 68.406 68.868 0.231 0.000 0.866 263 T HN 0.313 nan 8.240 nan 0.000 0.434 264 L N 0.927 122.043 121.223 -0.179 0.000 2.127 264 L HA -0.119 4.220 4.340 -0.000 0.000 0.211 264 L C 2.856 179.596 176.870 -0.216 0.000 1.089 264 L CA 1.057 55.741 54.840 -0.260 0.000 0.757 264 L CB -0.502 41.434 42.059 -0.206 0.000 0.899 264 L HN 0.189 nan 8.230 nan 0.000 0.434 265 E N -0.377 119.721 120.200 -0.169 0.000 2.072 265 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 265 E C 2.268 178.769 176.600 -0.164 0.000 0.985 265 E CA 1.120 57.429 56.400 -0.152 0.000 0.801 265 E CB -0.166 29.452 29.700 -0.136 0.000 0.750 265 E HN 0.401 nan 8.360 nan 0.000 0.452 266 M N 0.230 119.697 119.600 -0.220 0.000 2.175 266 M HA -0.041 4.439 4.480 -0.000 0.000 0.264 266 M C 2.477 178.718 176.300 -0.098 0.000 1.063 266 M CA 0.949 56.163 55.300 -0.143 0.000 1.119 266 M CB -0.861 31.701 32.600 -0.064 0.000 1.377 266 M HN 0.070 nan 8.290 nan 0.000 0.415 267 I N 0.728 121.179 120.570 -0.198 0.000 2.286 267 I HA -0.295 3.875 4.170 -0.000 0.000 0.248 267 I C 2.898 179.004 176.117 -0.018 0.000 1.115 267 I CA 1.832 63.005 61.300 -0.211 0.000 1.392 267 I CB -0.768 36.914 38.000 -0.529 0.000 1.065 267 I HN 0.352 nan 8.210 nan 0.000 0.418 268 K N 0.673 121.037 120.400 -0.061 0.000 2.147 268 K HA -0.132 4.188 4.320 -0.000 0.000 0.205 268 K C 1.824 178.531 176.600 0.178 0.000 1.049 268 K CA 1.279 57.592 56.287 0.042 0.000 0.936 268 K CB -0.938 31.499 32.500 -0.104 0.000 0.722 268 K HN 0.157 nan 8.250 nan 0.000 0.446 269 L N -0.467 120.800 121.223 0.073 0.000 2.109 269 L HA 0.092 4.432 4.340 -0.000 0.000 0.207 269 L C 0.506 177.432 176.870 0.093 0.000 1.086 269 L CA 1.039 55.921 54.840 0.071 0.000 0.760 269 L CB 0.541 42.615 42.059 0.026 0.000 0.910 269 L HN 0.154 nan 8.230 nan 0.000 0.437 270 V N 0.750 120.728 119.914 0.106 0.000 2.658 270 V HA 0.196 4.316 4.120 -0.000 0.000 0.259 270 V C -1.582 174.626 176.094 0.190 0.000 0.933 270 V CA -0.763 61.618 62.300 0.135 0.000 0.871 270 V CB 1.385 33.277 31.823 0.114 0.000 1.062 270 V HN 0.025 nan 8.190 nan 0.000 0.479 271 P HA -0.180 nan 4.420 nan 0.000 0.218 271 P C 0.508 178.113 177.300 0.509 0.000 1.146 271 P CA 1.250 64.585 63.100 0.392 0.000 0.813 271 P CB 0.297 32.220 31.700 0.371 0.000 0.778 272 H N 0.222 119.481 119.070 0.315 0.000 2.788 272 H HA 0.416 4.972 4.556 -0.000 0.000 0.254 272 H C -0.623 174.905 175.328 0.334 0.000 1.541 272 H CA -0.516 55.766 56.048 0.390 0.000 1.295 272 H CB -1.012 28.896 29.762 0.243 0.000 1.592 272 H HN -0.111 nan 8.280 nan 0.000 0.545 273 N N 2.628 121.396 118.700 0.113 0.000 2.621 273 N HA 0.018 4.758 4.740 -0.000 0.000 0.271 273 N C 0.555 175.821 175.510 -0.406 0.000 1.181 273 N CA -0.395 52.585 53.050 -0.116 0.000 0.805 273 N CB 0.801 39.263 38.487 -0.043 0.000 1.351 273 N HN 0.603 nan 8.380 nan 0.000 0.539 274 E N 1.123 120.813 120.200 -0.849 0.000 2.114 274 E HA -0.197 4.152 4.350 -0.000 0.000 0.199 274 E C 0.755 177.072 176.600 -0.471 0.000 1.008 274 E CA 1.521 57.343 56.400 -0.964 0.000 0.810 274 E CB 0.288 29.567 29.700 -0.702 0.000 0.739 274 E HN 0.627 nan 8.360 nan 0.000 0.456 275 S N 0.260 115.700 115.700 -0.433 0.000 2.359 275 S HA -0.240 4.230 4.470 -0.000 0.000 0.223 275 S C 2.052 176.095 174.600 -0.929 0.000 1.039 275 S CA 1.277 59.157 58.200 -0.535 0.000 1.042 275 S CB -0.371 62.542 63.200 -0.479 0.000 0.915 275 S HN 0.486 nan 8.310 nan 0.000 0.439 276 A N 0.485 122.604 122.820 -1.169 0.000 1.883 276 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 276 A C 1.887 179.027 177.584 -0.739 0.000 1.186 276 A CA 1.573 52.757 52.037 -1.422 0.000 0.624 276 A CB -1.147 17.288 19.000 -0.943 0.000 0.822 276 A HN 0.680 nan 8.150 nan 0.000 0.444 277 W N 0.439 121.490 121.300 -0.416 0.000 2.363 277 W HA -0.108 4.552 4.660 -0.000 0.000 0.296 277 W C 2.272 178.736 176.519 -0.090 0.000 1.212 277 W CA 1.108 58.356 57.345 -0.162 0.000 1.260 277 W CB -0.265 29.130 29.460 -0.109 0.000 1.131 277 W HN 0.345 nan 8.180 nan 0.000 0.530 278 N N -0.769 117.932 118.700 0.002 0.000 2.188 278 N HA -0.224 4.516 4.740 -0.000 0.000 0.184 278 N C 1.455 176.967 175.510 0.003 0.000 1.018 278 N CA 1.445 54.488 53.050 -0.012 0.000 0.858 278 N CB -0.862 37.580 38.487 -0.075 0.000 0.989 278 N HN 0.224 nan 8.380 nan 0.000 0.426 279 Y N 1.853 122.047 120.300 -0.177 0.000 2.133 279 Y HA -0.150 4.400 4.550 -0.000 0.000 0.287 279 Y C 2.378 178.266 175.900 -0.020 0.000 1.134 279 Y CA 0.990 59.055 58.100 -0.059 0.000 1.133 279 Y CB -0.696 37.774 38.460 0.018 0.000 0.987 279 Y HN -0.064 nan 8.280 nan 0.000 0.502 280 L N 1.338 122.558 121.223 -0.005 0.000 1.971 280 L HA -0.257 4.083 4.340 -0.000 0.000 0.215 280 L C 2.488 179.397 176.870 0.065 0.000 1.072 280 L CA 2.551 57.377 54.840 -0.023 0.000 0.758 280 L CB -1.055 40.982 42.059 -0.037 0.000 0.889 280 L HN 0.298 nan 8.230 nan 0.000 0.433 281 K N -1.030 119.497 120.400 0.212 0.000 2.147 281 K HA -0.123 4.196 4.320 -0.000 0.000 0.205 281 K C 1.959 178.494 176.600 -0.109 0.000 1.049 281 K CA 1.229 57.521 56.287 0.007 0.000 0.936 281 K CB -0.544 31.832 32.500 -0.208 0.000 0.722 281 K HN 0.546 nan 8.250 nan 0.000 0.446 282 G N 2.296 111.016 108.800 -0.134 0.000 2.446 282 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.217 282 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.217 282 G C 1.486 176.236 174.900 -0.250 0.000 1.168 282 G CA 1.117 46.105 45.100 -0.187 0.000 0.771 282 G HN 0.528 nan 8.290 nan 0.000 0.551 283 I N -2.094 118.241 120.570 -0.392 0.000 3.176 283 I HA 0.257 4.427 4.170 -0.000 0.000 0.275 283 I C 1.795 177.736 176.117 -0.294 0.000 1.298 283 I CA 0.774 61.771 61.300 -0.505 0.000 1.445 283 I CB -0.045 37.461 38.000 -0.823 0.000 1.075 283 I HN 0.121 nan 8.210 nan 0.000 0.482 284 L N 0.423 121.530 121.223 -0.194 0.000 2.685 284 L HA 0.088 4.428 4.340 -0.000 0.000 0.235 284 L C 2.589 179.451 176.870 -0.014 0.000 1.070 284 L CA 0.290 55.056 54.840 -0.122 0.000 0.888 284 L CB -0.195 41.751 42.059 -0.187 0.000 1.203 284 L HN 0.225 nan 8.230 nan 0.000 0.499 285 Q N 0.135 119.901 119.800 -0.056 0.000 2.197 285 Q HA -0.247 4.093 4.340 -0.000 0.000 0.207 285 Q C 0.876 176.876 176.000 -0.000 0.000 0.984 285 Q CA 2.085 57.863 55.803 -0.041 0.000 0.869 285 Q CB -0.279 28.409 28.738 -0.083 0.000 0.906 285 Q HN 0.316 nan 8.270 nan 0.000 0.426 286 D N 0.381 120.781 120.400 0.001 0.000 2.289 286 D HA -0.041 4.598 4.640 -0.000 0.000 0.207 286 D C 1.814 178.144 176.300 0.050 0.000 0.966 286 D CA 0.634 54.646 54.000 0.019 0.000 0.868 286 D CB 0.091 40.898 40.800 0.010 0.000 0.943 286 D HN 0.373 nan 8.370 nan 0.000 0.514 287 R N 0.247 120.802 120.500 0.092 0.000 2.200 287 R HA 0.218 4.558 4.340 -0.000 0.000 0.208 287 R C 0.800 177.175 176.300 0.125 0.000 1.033 287 R CA 0.760 56.939 56.100 0.132 0.000 1.000 287 R CB -0.213 30.238 30.300 0.250 0.000 0.906 287 R HN 0.033 nan 8.270 nan 0.000 0.462 288 G N 1.569 110.461 108.800 0.153 0.000 3.199 288 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.680 288 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.680 288 G C 0.236 175.268 174.900 0.221 0.000 1.197 288 G CA -0.551 44.618 45.100 0.115 0.000 1.143 288 G HN 0.102 nan 8.290 nan 0.000 0.492 289 L N 1.368 122.702 121.223 0.184 0.000 2.129 289 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 289 L C 3.064 180.086 176.870 0.254 0.000 1.087 289 L CA 2.302 57.291 54.840 0.248 0.000 0.757 289 L CB -0.404 41.717 42.059 0.103 0.000 0.896 289 L HN 0.838 nan 8.230 nan 0.000 0.434 290 S N -0.582 115.194 115.700 0.127 0.000 2.481 290 S HA -0.115 4.354 4.470 -0.000 0.000 0.231 290 S C 1.771 176.382 174.600 0.017 0.000 0.996 290 S CA 0.290 58.536 58.200 0.077 0.000 0.942 290 S CB -0.298 62.928 63.200 0.043 0.000 0.768 290 S HN 0.401 nan 8.310 nan 0.000 0.520 291 R N 0.139 120.593 120.500 -0.077 0.000 2.328 291 R HA 0.145 4.485 4.340 -0.000 0.000 0.206 291 R C -0.663 175.299 176.300 -0.563 0.000 0.990 291 R CA 0.341 56.247 56.100 -0.324 0.000 1.085 291 R CB -0.201 29.831 30.300 -0.447 0.000 0.998 291 R HN 0.525 nan 8.270 nan 0.000 0.484 292 Y N -0.126 120.193 120.300 0.031 0.000 2.562 292 Y HA 0.233 4.782 4.550 -0.000 0.000 0.363 292 Y C -1.579 174.336 175.900 0.024 0.000 0.991 292 Y CA -2.657 55.460 58.100 0.029 0.000 1.121 292 Y CB 0.894 39.377 38.460 0.038 0.000 1.159 292 Y HN -0.031 nan 8.280 nan 0.000 0.651 293 P HA -0.243 nan 4.420 nan 0.000 0.216 293 P C 0.665 178.007 177.300 0.070 0.000 1.154 293 P CA 1.693 64.834 63.100 0.069 0.000 0.865 293 P CB 0.533 32.255 31.700 0.036 0.000 0.789 294 N N -0.435 118.311 118.700 0.077 0.000 2.381 294 N HA -0.089 4.651 4.740 -0.000 0.000 0.182 294 N C 1.827 177.359 175.510 0.037 0.000 1.025 294 N CA 0.476 53.557 53.050 0.052 0.000 0.888 294 N CB -0.858 37.658 38.487 0.049 0.000 0.965 294 N HN 0.159 nan 8.380 nan 0.000 0.438 295 L N 1.026 122.285 121.223 0.059 0.000 2.027 295 L HA -0.016 4.324 4.340 -0.000 0.000 0.206 295 L C 2.047 178.909 176.870 -0.014 0.000 1.074 295 L CA 1.087 55.930 54.840 0.005 0.000 0.745 295 L CB -0.932 41.143 42.059 0.026 0.000 0.898 295 L HN 0.032 nan 8.230 nan 0.000 0.433 296 L N 0.258 121.496 121.223 0.026 0.000 2.013 296 L HA -0.265 4.075 4.340 -0.000 0.000 0.212 296 L C 2.230 179.098 176.870 -0.002 0.000 1.073 296 L CA 1.968 56.810 54.840 0.002 0.000 0.753 296 L CB -1.274 40.798 42.059 0.022 0.000 0.890 296 L HN 0.435 nan 8.230 nan 0.000 0.432 297 N N -0.664 118.044 118.700 0.014 0.000 2.216 297 N HA -0.160 4.580 4.740 -0.000 0.000 0.183 297 N C 1.788 177.297 175.510 -0.002 0.000 1.017 297 N CA 1.355 54.413 53.050 0.014 0.000 0.861 297 N CB -0.204 38.295 38.487 0.021 0.000 0.986 297 N HN 0.604 nan 8.380 nan 0.000 0.428 298 Q N 0.541 120.331 119.800 -0.017 0.000 2.170 298 Q HA 0.003 4.343 4.340 -0.000 0.000 0.203 298 Q C 2.142 178.116 176.000 -0.043 0.000 0.976 298 Q CA 0.739 56.521 55.803 -0.035 0.000 0.858 298 Q CB 0.019 28.725 28.738 -0.054 0.000 0.907 298 Q HN 0.375 nan 8.270 nan 0.000 0.433 299 L N 0.039 121.234 121.223 -0.047 0.000 2.044 299 L HA -0.153 4.187 4.340 -0.000 0.000 0.205 299 L C 2.235 179.106 176.870 0.003 0.000 1.075 299 L CA 0.754 55.577 54.840 -0.028 0.000 0.747 299 L CB -0.370 41.651 42.059 -0.064 0.000 0.903 299 L HN 0.244 nan 8.230 nan 0.000 0.435 300 L N -0.118 121.106 121.223 0.001 0.000 2.189 300 L HA -0.264 4.076 4.340 -0.000 0.000 0.214 300 L C 1.994 178.878 176.870 0.023 0.000 1.097 300 L CA 1.020 55.871 54.840 0.019 0.000 0.764 300 L CB -0.632 41.446 42.059 0.032 0.000 0.900 300 L HN 0.323 nan 8.230 nan 0.000 0.436 301 D N -0.252 120.157 120.400 0.016 0.000 2.183 301 D HA -0.085 4.555 4.640 -0.000 0.000 0.203 301 D C 2.376 178.696 176.300 0.034 0.000 0.969 301 D CA 0.897 54.909 54.000 0.019 0.000 0.842 301 D CB -0.032 40.771 40.800 0.005 0.000 0.957 301 D HN 0.268 nan 8.370 nan 0.000 0.484 302 L N 0.326 121.568 121.223 0.032 0.000 2.072 302 L HA -0.141 4.199 4.340 -0.000 0.000 0.205 302 L C 2.507 179.453 176.870 0.127 0.000 1.079 302 L CA 0.770 55.653 54.840 0.071 0.000 0.752 302 L CB -0.345 41.740 42.059 0.044 0.000 0.906 302 L HN 0.015 nan 8.230 nan 0.000 0.436 303 Q N 0.011 119.859 119.800 0.079 0.000 2.188 303 Q HA -0.286 4.054 4.340 -0.000 0.000 0.217 303 Q C -0.449 175.585 176.000 0.058 0.000 1.018 303 Q CA 2.821 58.657 55.803 0.056 0.000 0.910 303 Q CB -0.903 27.851 28.738 0.026 0.000 0.979 303 Q HN 0.358 nan 8.270 nan 0.000 0.413 304 P HA -0.171 nan 4.420 nan 0.000 0.213 304 P C 1.362 178.692 177.300 0.049 0.000 1.170 304 P CA 2.404 65.531 63.100 0.046 0.000 0.898 304 P CB -0.098 31.628 31.700 0.045 0.000 0.787 305 S N -2.548 113.209 115.700 0.095 0.000 2.427 305 S HA -0.037 4.433 4.470 -0.000 0.000 0.224 305 S C 1.098 175.677 174.600 -0.036 0.000 1.047 305 S CA 0.509 58.731 58.200 0.037 0.000 0.953 305 S CB -1.243 61.995 63.200 0.065 0.000 0.824 305 S HN 0.190 nan 8.310 nan 0.000 0.502 306 H N 1.610 120.713 119.070 0.056 0.000 2.577 306 H HA 0.587 5.143 4.556 -0.000 0.000 0.306 306 H C 0.083 175.475 175.328 0.106 0.000 1.109 306 H CA -0.434 55.670 56.048 0.093 0.000 1.063 306 H CB -0.192 29.640 29.762 0.117 0.000 1.535 306 H HN 0.288 nan 8.280 nan 0.000 0.532 307 S N 1.384 117.162 115.700 0.130 0.000 2.585 307 S HA 0.490 4.960 4.470 -0.000 0.000 0.273 307 S C 0.269 174.896 174.600 0.045 0.000 1.339 307 S CA 0.011 58.247 58.200 0.060 0.000 1.028 307 S CB 0.294 63.498 63.200 0.007 0.000 0.906 307 S HN 0.628 nan 8.310 nan 0.000 0.528 308 S N 2.728 118.403 115.700 -0.042 0.000 2.611 308 S HA 0.462 4.932 4.470 -0.000 0.000 0.270 308 S C -2.680 171.750 174.600 -0.284 0.000 1.131 308 S CA -0.924 57.230 58.200 -0.077 0.000 0.826 308 S CB 1.304 64.540 63.200 0.061 0.000 1.095 308 S HN 0.457 nan 8.310 nan 0.000 0.461 309 P HA -0.094 nan 4.420 nan 0.000 0.220 309 P C 0.975 177.982 177.300 -0.488 0.000 1.148 309 P CA 1.215 64.055 63.100 -0.434 0.000 0.803 309 P CB -0.287 31.173 31.700 -0.399 0.000 0.782 310 Y N -0.186 119.873 120.300 -0.402 0.000 2.163 310 Y HA -0.122 4.428 4.550 -0.000 0.000 0.288 310 Y C 2.863 178.163 175.900 -1.001 0.000 1.136 310 Y CA 0.267 57.959 58.100 -0.680 0.000 1.147 310 Y CB -1.032 36.821 38.460 -1.012 0.000 0.987 310 Y HN -0.147 nan 8.280 nan 0.000 0.509 311 L N -0.040 120.538 121.223 -1.074 0.000 1.976 311 L HA -0.242 4.098 4.340 -0.000 0.000 0.209 311 L C 2.167 178.812 176.870 -0.376 0.000 1.071 311 L CA 1.232 55.508 54.840 -0.940 0.000 0.746 311 L CB -0.438 41.333 42.059 -0.480 0.000 0.890 311 L HN 0.195 nan 8.230 nan 0.000 0.432 312 I N 0.613 120.999 120.570 -0.307 0.000 2.185 312 I HA -0.329 3.841 4.170 -0.000 0.000 0.246 312 I C 2.866 178.844 176.117 -0.231 0.000 1.088 312 I CA 1.722 62.879 61.300 -0.238 0.000 1.347 312 I CB -2.026 35.801 38.000 -0.288 0.000 1.041 312 I HN 0.375 nan 8.210 nan 0.000 0.415 313 A N 0.473 123.146 122.820 -0.244 0.000 1.902 313 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 313 A C 2.371 179.941 177.584 -0.023 0.000 1.181 313 A CA 1.341 53.296 52.037 -0.136 0.000 0.623 313 A CB -1.136 17.898 19.000 0.057 0.000 0.818 313 A HN 0.368 nan 8.150 nan 0.000 0.443 314 F N 0.466 120.329 119.950 -0.144 0.000 2.095 314 F HA -0.211 4.315 4.527 -0.000 0.000 0.298 314 F C 2.057 177.791 175.800 -0.110 0.000 1.104 314 F CA 1.809 59.773 58.000 -0.060 0.000 1.232 314 F CB -0.145 38.857 39.000 0.003 0.000 0.987 314 F HN 0.153 nan 8.300 nan 0.000 0.475 315 L N -0.670 120.618 121.223 0.109 0.000 2.012 315 L HA -0.276 4.064 4.340 -0.000 0.000 0.210 315 L C 2.309 179.029 176.870 -0.251 0.000 1.073 315 L CA 1.208 55.957 54.840 -0.150 0.000 0.748 315 L CB -0.985 40.976 42.059 -0.163 0.000 0.891 315 L HN 0.013 nan 8.230 nan 0.000 0.431 316 V N -0.298 119.573 119.914 -0.071 0.000 2.332 316 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 316 V C 2.114 178.223 176.094 0.025 0.000 1.055 316 V CA 1.977 64.298 62.300 0.036 0.000 1.038 316 V CB -0.610 31.204 31.823 -0.015 0.000 0.651 316 V HN 0.467 nan 8.190 nan 0.000 0.450 317 D N -0.153 120.226 120.400 -0.035 0.000 2.144 317 D HA -0.078 4.562 4.640 -0.000 0.000 0.200 317 D C 2.132 178.391 176.300 -0.068 0.000 0.978 317 D CA 1.216 55.178 54.000 -0.063 0.000 0.833 317 D CB -0.054 40.642 40.800 -0.174 0.000 0.961 317 D HN 0.410 nan 8.370 nan 0.000 0.470 318 I N 0.253 120.765 120.570 -0.097 0.000 2.142 318 I HA -0.305 3.865 4.170 -0.000 0.000 0.240 318 I C 2.310 178.407 176.117 -0.032 0.000 1.078 318 I CA 1.141 62.399 61.300 -0.069 0.000 1.343 318 I CB -0.437 37.492 38.000 -0.118 0.000 1.046 318 I HN 0.038 nan 8.210 nan 0.000 0.405 319 Y N 0.577 120.885 120.300 0.013 0.000 2.207 319 Y HA -0.311 4.239 4.550 -0.000 0.000 0.287 319 Y C 2.697 178.556 175.900 -0.069 0.000 1.156 319 Y CA 1.272 59.355 58.100 -0.028 0.000 1.182 319 Y CB -0.232 38.205 38.460 -0.038 0.000 0.979 319 Y HN 0.260 nan 8.280 nan 0.000 0.521 320 E N 0.275 120.531 120.200 0.093 0.000 2.152 320 E HA -0.229 4.121 4.350 -0.000 0.000 0.192 320 E C 1.599 178.198 176.600 -0.003 0.000 0.983 320 E CA 1.059 57.464 56.400 0.008 0.000 0.818 320 E CB -0.045 29.675 29.700 0.034 0.000 0.758 320 E HN 0.349 nan 8.360 nan 0.000 0.467 321 D N 0.091 120.502 120.400 0.018 0.000 2.144 321 D HA -0.147 4.493 4.640 -0.000 0.000 0.200 321 D C 1.982 178.293 176.300 0.018 0.000 0.978 321 D CA 1.116 55.129 54.000 0.021 0.000 0.833 321 D CB 0.024 40.840 40.800 0.027 0.000 0.961 321 D HN 0.220 nan 8.370 nan 0.000 0.470 322 M N -0.378 119.238 119.600 0.027 0.000 2.067 322 M HA -0.138 4.342 4.480 -0.000 0.000 0.260 322 M C 2.418 178.703 176.300 -0.025 0.000 1.069 322 M CA 1.134 56.447 55.300 0.022 0.000 1.117 322 M CB -0.405 32.235 32.600 0.067 0.000 1.334 322 M HN 0.039 nan 8.290 nan 0.000 0.407 323 L N -0.304 120.856 121.223 -0.105 0.000 2.127 323 L HA -0.217 4.123 4.340 -0.000 0.000 0.211 323 L C 2.405 179.229 176.870 -0.077 0.000 1.089 323 L CA 1.063 55.756 54.840 -0.245 0.000 0.757 323 L CB -0.761 40.826 42.059 -0.786 0.000 0.899 323 L HN 0.294 nan 8.230 nan 0.000 0.434 324 E N 0.622 120.819 120.200 -0.005 0.000 2.153 324 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 324 E C 0.871 177.507 176.600 0.060 0.000 0.988 324 E CA 0.867 57.321 56.400 0.090 0.000 0.811 324 E CB 0.073 29.814 29.700 0.068 0.000 0.746 324 E HN 0.366 nan 8.360 nan 0.000 0.466 325 N N 0.727 119.445 118.700 0.031 0.000 2.671 325 N HA 0.056 4.796 4.740 -0.000 0.000 0.303 325 N C -0.607 174.914 175.510 0.019 0.000 1.351 325 N CA 0.732 53.796 53.050 0.023 0.000 0.991 325 N CB 0.432 38.927 38.487 0.013 0.000 1.307 325 N HN 0.223 nan 8.380 nan 0.000 0.512 326 Q N -0.522 119.295 119.800 0.028 0.000 2.398 326 Q HA -0.222 4.118 4.340 -0.000 0.000 0.367 326 Q C 0.935 176.942 176.000 0.011 0.000 1.337 326 Q CA 1.122 56.940 55.803 0.024 0.000 1.130 326 Q CB -2.922 25.830 28.738 0.024 0.000 1.320 326 Q HN 0.730 nan 8.270 nan 0.000 0.352 327 C N -0.230 119.072 119.300 0.003 0.000 2.711 327 C HA 0.701 5.161 4.460 -0.000 0.000 0.306 327 C C 0.229 175.219 174.990 -0.001 0.000 1.479 327 C CA -0.650 58.369 59.018 0.002 0.000 2.271 327 C CB 0.902 28.646 27.740 0.006 0.000 2.155 327 C HN 0.731 nan 8.230 nan 0.000 0.674 328 D N 1.486 121.886 120.400 0.000 0.000 2.308 328 D HA 0.243 4.883 4.640 -0.000 0.000 0.251 328 D C -0.158 176.136 176.300 -0.011 0.000 1.127 328 D CA 0.604 54.602 54.000 -0.003 0.000 0.876 328 D CB 0.335 41.135 40.800 -0.000 0.000 1.176 328 D HN 0.738 nan 8.370 nan 0.000 0.446 329 N N 1.003 119.694 118.700 -0.015 0.000 2.924 329 N HA -0.171 4.569 4.740 -0.000 0.000 0.246 329 N C 0.925 176.413 175.510 -0.038 0.000 1.120 329 N CA 0.492 53.526 53.050 -0.026 0.000 0.691 329 N CB -0.958 37.510 38.487 -0.033 0.000 1.036 329 N HN 0.458 nan 8.380 nan 0.000 0.557 330 K N 0.505 120.888 120.400 -0.027 0.000 2.030 330 K HA -0.350 3.970 4.320 -0.000 0.000 0.222 330 K C 2.144 178.718 176.600 -0.044 0.000 1.056 330 K CA 2.724 58.992 56.287 -0.031 0.000 0.957 330 K CB -0.213 32.287 32.500 -0.001 0.000 0.727 330 K HN 0.549 nan 8.250 nan 0.000 0.452 331 E N 0.935 121.118 120.200 -0.029 0.000 2.160 331 E HA -0.249 4.100 4.350 -0.000 0.000 0.195 331 E C 1.517 178.082 176.600 -0.059 0.000 0.991 331 E CA 1.974 58.354 56.400 -0.033 0.000 0.810 331 E CB -0.888 28.799 29.700 -0.022 0.000 0.742 331 E HN 0.736 nan 8.360 nan 0.000 0.466 332 D N -0.485 119.875 120.400 -0.067 0.000 2.103 332 D HA -0.096 4.544 4.640 -0.000 0.000 0.199 332 D C 1.864 178.075 176.300 -0.148 0.000 0.978 332 D CA 1.052 54.998 54.000 -0.090 0.000 0.829 332 D CB -0.025 40.731 40.800 -0.073 0.000 0.981 332 D HN 0.300 nan 8.370 nan 0.000 0.464 333 I N 0.708 121.182 120.570 -0.159 0.000 2.127 333 I HA -0.184 3.986 4.170 -0.000 0.000 0.241 333 I C 2.469 178.414 176.117 -0.287 0.000 1.075 333 I CA 0.748 61.893 61.300 -0.258 0.000 1.334 333 I CB -1.291 36.614 38.000 -0.159 0.000 1.040 333 I HN 0.258 nan 8.210 nan 0.000 0.405 334 L N 1.580 122.696 121.223 -0.179 0.000 2.137 334 L HA -0.250 4.090 4.340 -0.000 0.000 0.213 334 L C 2.076 178.866 176.870 -0.133 0.000 1.085 334 L CA 1.924 56.682 54.840 -0.136 0.000 0.760 334 L CB -0.889 41.128 42.059 -0.070 0.000 0.893 334 L HN 0.278 nan 8.230 nan 0.000 0.434 335 N N -0.253 118.361 118.700 -0.145 0.000 2.171 335 N HA -0.133 4.607 4.740 -0.000 0.000 0.184 335 N C 1.691 177.097 175.510 -0.173 0.000 1.021 335 N CA 1.296 54.269 53.050 -0.127 0.000 0.854 335 N CB -0.125 38.299 38.487 -0.105 0.000 0.994 335 N HN 0.511 nan 8.380 nan 0.000 0.426 336 K N 1.099 121.324 120.400 -0.292 0.000 2.097 336 K HA -0.021 4.299 4.320 -0.000 0.000 0.206 336 K C 2.062 178.478 176.600 -0.306 0.000 1.049 336 K CA 1.043 57.096 56.287 -0.391 0.000 0.933 336 K CB -0.066 31.959 32.500 -0.793 0.000 0.717 336 K HN 0.096 nan 8.250 nan 0.000 0.442 337 A N 2.047 124.694 122.820 -0.288 0.000 1.835 337 A HA -0.134 4.186 4.320 -0.000 0.000 0.215 337 A C 2.226 179.787 177.584 -0.040 0.000 1.199 337 A CA 1.182 53.198 52.037 -0.035 0.000 0.615 337 A CB -0.894 18.101 19.000 -0.008 0.000 0.838 337 A HN 0.143 nan 8.150 nan 0.000 0.444 338 L N -0.545 120.642 121.223 -0.060 0.000 2.051 338 L HA -0.293 4.047 4.340 -0.000 0.000 0.214 338 L C 3.136 179.973 176.870 -0.054 0.000 1.076 338 L CA 2.127 56.939 54.840 -0.046 0.000 0.758 338 L CB -1.196 40.836 42.059 -0.044 0.000 0.890 338 L HN 0.667 nan 8.230 nan 0.000 0.433 339 E N 0.571 120.731 120.200 -0.067 0.000 2.118 339 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 339 E C 2.045 178.604 176.600 -0.068 0.000 0.992 339 E CA 1.718 58.081 56.400 -0.063 0.000 0.804 339 E CB -0.796 28.864 29.700 -0.067 0.000 0.741 339 E HN 0.545 nan 8.360 nan 0.000 0.458 340 L N -0.542 120.640 121.223 -0.068 0.000 2.044 340 L HA -0.117 4.223 4.340 -0.000 0.000 0.205 340 L C 2.896 179.649 176.870 -0.196 0.000 1.075 340 L CA 1.056 55.832 54.840 -0.106 0.000 0.747 340 L CB -0.429 41.596 42.059 -0.056 0.000 0.903 340 L HN 0.451 nan 8.230 nan 0.000 0.435 341 C N 0.159 119.362 119.300 -0.163 0.000 2.385 341 C HA -0.222 4.238 4.460 -0.000 0.000 0.275 341 C C 2.827 177.736 174.990 -0.135 0.000 1.207 341 C CA 1.432 60.344 59.018 -0.176 0.000 1.760 341 C CB -0.618 27.108 27.740 -0.022 0.000 2.051 341 C HN 0.532 nan 8.230 nan 0.000 0.467 342 E N 0.869 121.022 120.200 -0.078 0.000 2.106 342 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 342 E C 1.772 178.327 176.600 -0.075 0.000 0.984 342 E CA 1.274 57.646 56.400 -0.046 0.000 0.806 342 E CB -0.456 29.225 29.700 -0.032 0.000 0.750 342 E HN 0.640 nan 8.360 nan 0.000 0.458 343 I N 0.130 120.633 120.570 -0.112 0.000 2.264 343 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 343 I C 2.264 178.286 176.117 -0.157 0.000 1.111 343 I CA 0.785 62.015 61.300 -0.117 0.000 1.382 343 I CB -0.252 37.675 38.000 -0.122 0.000 1.060 343 I HN 0.153 nan 8.210 nan 0.000 0.418 344 L N 0.380 121.439 121.223 -0.273 0.000 1.988 344 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 344 L C 2.910 179.702 176.870 -0.130 0.000 1.071 344 L CA 1.464 56.073 54.840 -0.386 0.000 0.744 344 L CB -0.711 40.711 42.059 -1.061 0.000 0.893 344 L HN 0.223 nan 8.230 nan 0.000 0.433 345 A N 0.436 123.243 122.820 -0.022 0.000 1.873 345 A HA -0.299 4.021 4.320 -0.000 0.000 0.218 345 A C 2.564 180.190 177.584 0.070 0.000 1.193 345 A CA 2.911 55.030 52.037 0.137 0.000 0.629 345 A CB -0.921 18.171 19.000 0.153 0.000 0.826 345 A HN 0.360 nan 8.150 nan 0.000 0.447 346 K N -1.922 118.490 120.400 0.019 0.000 2.155 346 K HA 0.217 4.537 4.320 -0.000 0.000 0.203 346 K C 1.807 178.405 176.600 -0.003 0.000 1.052 346 K CA 2.300 58.592 56.287 0.009 0.000 0.948 346 K CB -0.856 31.642 32.500 -0.004 0.000 0.728 346 K HN 0.912 nan 8.250 nan 0.000 0.448 347 E N -0.218 119.968 120.200 -0.023 0.000 2.550 347 E HA 0.120 4.470 4.350 -0.000 0.000 0.206 347 E C 1.961 178.536 176.600 -0.042 0.000 0.845 347 E CA 0.263 56.646 56.400 -0.029 0.000 1.461 347 E CB 0.138 29.817 29.700 -0.036 0.000 1.452 347 E HN 0.289 nan 8.360 nan 0.000 0.780 348 K N 0.094 120.451 120.400 -0.071 0.000 2.098 348 K HA 0.061 4.381 4.320 -0.000 0.000 0.203 348 K C 0.103 176.667 176.600 -0.061 0.000 1.051 348 K CA 1.361 57.591 56.287 -0.094 0.000 0.957 348 K CB 0.323 32.725 32.500 -0.163 0.000 0.738 348 K HN 0.290 nan 8.250 nan 0.000 0.447 349 D N 0.565 120.960 120.400 -0.008 0.000 2.879 349 D HA 0.039 4.679 4.640 -0.000 0.000 0.351 349 D C 0.773 177.185 176.300 0.187 0.000 1.239 349 D CA 0.017 54.085 54.000 0.114 0.000 0.771 349 D CB 0.352 41.315 40.800 0.272 0.000 1.176 349 D HN 0.093 nan 8.370 nan 0.000 0.496 350 T N -1.411 113.205 114.554 0.103 0.000 2.685 350 T HA -0.273 4.077 4.350 -0.000 0.000 0.268 350 T C 2.076 176.844 174.700 0.112 0.000 1.034 350 T CA 0.852 63.013 62.100 0.102 0.000 1.149 350 T CB -0.403 68.497 68.868 0.054 0.000 0.860 350 T HN 0.430 nan 8.240 nan 0.000 0.449 351 I N 0.399 121.025 120.570 0.094 0.000 2.530 351 I HA -0.097 4.073 4.170 -0.000 0.000 0.257 351 I C 2.342 178.507 176.117 0.080 0.000 1.179 351 I CA 1.232 62.575 61.300 0.071 0.000 1.440 351 I CB -0.051 37.981 38.000 0.053 0.000 1.087 351 I HN 0.157 nan 8.210 nan 0.000 0.440 352 R N -0.471 120.114 120.500 0.142 0.000 2.507 352 R HA -0.027 4.313 4.340 -0.000 0.000 0.298 352 R C 1.930 178.361 176.300 0.218 0.000 0.999 352 R CA 0.026 56.196 56.100 0.117 0.000 1.082 352 R CB 0.351 30.670 30.300 0.033 0.000 1.246 352 R HN 0.109 nan 8.270 nan 0.000 0.553 353 K N 0.967 121.501 120.400 0.224 0.000 2.032 353 K HA -0.261 4.059 4.320 -0.000 0.000 0.218 353 K C 1.472 178.184 176.600 0.187 0.000 1.054 353 K CA 2.175 58.593 56.287 0.219 0.000 0.941 353 K CB -0.192 32.387 32.500 0.131 0.000 0.720 353 K HN 0.228 nan 8.250 nan 0.000 0.449 354 E N -1.007 119.269 120.200 0.127 0.000 2.204 354 E HA -0.042 4.308 4.350 -0.000 0.000 0.195 354 E C 1.708 178.387 176.600 0.132 0.000 0.990 354 E CA 1.472 57.936 56.400 0.106 0.000 0.821 354 E CB -0.505 29.231 29.700 0.061 0.000 0.750 354 E HN 0.724 nan 8.360 nan 0.000 0.477 355 Y N -1.059 119.228 120.300 -0.022 0.000 2.109 355 Y HA -0.177 4.373 4.550 -0.000 0.000 0.285 355 Y C 1.784 177.687 175.900 0.005 0.000 1.131 355 Y CA 1.691 59.737 58.100 -0.090 0.000 1.121 355 Y CB -0.782 37.464 38.460 -0.357 0.000 0.987 355 Y HN 0.084 nan 8.280 nan 0.000 0.495 356 W N 0.753 122.015 121.300 -0.062 0.000 2.338 356 W HA -0.187 4.472 4.660 -0.000 0.000 0.304 356 W C 2.628 179.066 176.519 -0.134 0.000 1.212 356 W CA 1.311 58.556 57.345 -0.168 0.000 1.264 356 W CB -0.278 29.169 29.460 -0.021 0.000 1.142 356 W HN -0.083 nan 8.180 nan 0.000 0.512 357 R N -0.728 119.884 120.500 0.187 0.000 2.096 357 R HA -0.216 4.124 4.340 -0.000 0.000 0.235 357 R C 2.100 178.440 176.300 0.067 0.000 1.127 357 R CA 1.775 57.941 56.100 0.110 0.000 0.968 357 R CB -0.956 29.407 30.300 0.105 0.000 0.861 357 R HN 0.333 nan 8.270 nan 0.000 0.440 358 Y N 1.199 121.456 120.300 -0.071 0.000 2.242 358 Y HA -0.169 4.381 4.550 -0.000 0.000 0.291 358 Y C 1.904 177.723 175.900 -0.135 0.000 1.137 358 Y CA 1.088 59.128 58.100 -0.100 0.000 1.181 358 Y CB -0.094 38.297 38.460 -0.115 0.000 0.989 358 Y HN -0.111 nan 8.280 nan 0.000 0.527 359 I N 0.664 120.971 120.570 -0.439 0.000 2.202 359 I HA -0.178 3.992 4.170 -0.000 0.000 0.242 359 I C 2.686 178.667 176.117 -0.225 0.000 1.091 359 I CA 1.490 62.519 61.300 -0.452 0.000 1.368 359 I CB -1.939 35.913 38.000 -0.247 0.000 1.058 359 I HN 0.417 nan 8.210 nan 0.000 0.410 360 G N 1.037 109.783 108.800 -0.090 0.000 2.480 360 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.216 360 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.216 360 G C 1.813 176.671 174.900 -0.069 0.000 1.200 360 G CA 0.499 45.573 45.100 -0.044 0.000 0.782 360 G HN 0.316 nan 8.290 nan 0.000 0.554 361 R N 0.364 120.817 120.500 -0.078 0.000 2.139 361 R HA -0.073 4.267 4.340 -0.000 0.000 0.243 361 R C 2.897 179.135 176.300 -0.105 0.000 1.145 361 R CA 1.431 57.492 56.100 -0.066 0.000 0.976 361 R CB -0.367 29.914 30.300 -0.032 0.000 0.866 361 R HN 0.332 nan 8.270 nan 0.000 0.449 362 S N 0.994 116.571 115.700 -0.205 0.000 2.387 362 S HA -0.005 4.465 4.470 -0.000 0.000 0.226 362 S C 1.973 176.512 174.600 -0.103 0.000 1.026 362 S CA 0.770 58.842 58.200 -0.213 0.000 0.972 362 S CB -0.036 62.925 63.200 -0.397 0.000 0.814 362 S HN 0.212 nan 8.310 nan 0.000 0.477 363 L N 1.243 122.436 121.223 -0.050 0.000 2.056 363 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 363 L C 2.756 179.686 176.870 0.101 0.000 1.078 363 L CA 1.162 56.052 54.840 0.082 0.000 0.749 363 L CB -0.553 41.545 42.059 0.066 0.000 0.901 363 L HN 0.342 nan 8.230 nan 0.000 0.433 364 Q N -0.098 119.716 119.800 0.023 0.000 2.020 364 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 364 Q C 2.259 178.254 176.000 -0.008 0.000 0.982 364 Q CA 2.034 57.846 55.803 0.015 0.000 0.838 364 Q CB -0.180 28.554 28.738 -0.006 0.000 0.899 364 Q HN 0.569 nan 8.270 nan 0.000 0.423 365 S N -0.581 115.097 115.700 -0.036 0.000 2.603 365 S HA 0.011 4.481 4.470 -0.000 0.000 0.229 365 S C 1.606 176.146 174.600 -0.099 0.000 0.972 365 S CA 0.958 59.126 58.200 -0.053 0.000 0.935 365 S CB 0.000 63.171 63.200 -0.048 0.000 0.769 365 S HN 0.341 nan 8.310 nan 0.000 0.536 366 K N 0.417 120.725 120.400 -0.154 0.000 2.370 366 K HA 0.295 4.615 4.320 -0.000 0.000 0.194 366 K C 0.310 176.555 176.600 -0.592 0.000 1.070 366 K CA 0.392 56.457 56.287 -0.370 0.000 0.998 366 K CB -0.393 31.828 32.500 -0.465 0.000 0.911 366 K HN 0.772 nan 8.250 nan 0.000 0.533 367 H N -0.097 118.959 119.070 -0.024 0.000 2.439 367 H HA 0.559 5.115 4.556 -0.000 0.000 0.228 367 H C -0.962 174.353 175.328 -0.022 0.000 1.423 367 H CA -0.369 55.667 56.048 -0.020 0.000 1.386 367 H CB 1.085 30.836 29.762 -0.019 0.000 1.641 367 H HN 0.214 nan 8.280 nan 0.000 0.508 368 S N 0.000 115.723 115.700 0.039 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 63.205 63.200 0.008 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517