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 1tno_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 0.008 0.000 0.967 55 F CA 0.000 58.001 58.000 0.001 0.000 1.383 55 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 56 L N 2.273 123.643 121.223 0.245 0.000 2.363 56 L HA 0.442 4.782 4.340 -0.000 0.000 0.286 56 L C 0.486 177.467 176.870 0.186 0.000 1.106 56 L CA 0.060 54.983 54.840 0.138 0.000 0.859 56 L CB 0.024 42.097 42.059 0.023 0.000 1.223 56 L HN 0.295 nan 8.230 nan 0.000 0.446 57 S N 3.602 119.395 115.700 0.154 0.000 2.563 57 S HA 0.051 4.521 4.470 -0.000 0.000 0.284 57 S C 1.495 176.173 174.600 0.131 0.000 1.331 57 S CA -0.247 58.024 58.200 0.117 0.000 1.047 57 S CB 0.413 63.654 63.200 0.067 0.000 0.859 57 S HN 0.730 nan 8.310 nan 0.000 0.514 58 L N 2.286 123.491 121.223 -0.030 0.000 2.265 58 L HA -0.073 4.266 4.340 -0.000 0.000 0.215 58 L C 1.144 177.793 176.870 -0.369 0.000 1.117 58 L CA 1.478 56.096 54.840 -0.370 0.000 0.782 58 L CB -0.303 41.579 42.059 -0.295 0.000 0.914 58 L HN 0.805 nan 8.230 nan 0.000 0.441 59 D N -3.058 117.262 120.400 -0.134 0.000 2.462 59 D HA 0.025 4.665 4.640 -0.000 0.000 0.221 59 D C 0.609 176.903 176.300 -0.009 0.000 1.173 59 D CA -0.191 53.759 54.000 -0.083 0.000 0.831 59 D CB 0.105 40.873 40.800 -0.054 0.000 1.001 59 D HN -0.086 nan 8.370 nan 0.000 0.499 60 S N 1.328 117.052 115.700 0.040 0.000 2.564 60 S HA 0.195 4.665 4.470 -0.000 0.000 0.278 60 S C -1.013 173.633 174.600 0.078 0.000 1.333 60 S CA -1.106 57.135 58.200 0.068 0.000 1.048 60 S CB 1.048 64.307 63.200 0.098 0.000 0.900 60 S HN -0.027 nan 8.310 nan 0.000 0.505 61 P HA -0.066 nan 4.420 nan 0.000 0.221 61 P C 0.861 178.193 177.300 0.054 0.000 1.145 61 P CA 1.196 64.323 63.100 0.045 0.000 0.795 61 P CB -0.444 31.272 31.700 0.027 0.000 0.775 62 T N -5.497 109.088 114.554 0.053 0.000 3.186 62 T HA 0.084 4.434 4.350 -0.000 0.000 0.257 62 T C 0.344 175.062 174.700 0.030 0.000 1.029 62 T CA -0.786 61.330 62.100 0.028 0.000 0.916 62 T CB -1.194 67.671 68.868 -0.004 0.000 1.041 62 T HN -0.047 nan 8.240 nan 0.000 0.562 63 Y N 1.925 122.203 120.300 -0.037 0.000 2.597 63 Y HA 0.403 4.953 4.550 -0.000 0.000 0.336 63 Y C -0.514 175.345 175.900 -0.068 0.000 1.216 63 Y CA -0.221 57.847 58.100 -0.054 0.000 1.463 63 Y CB 0.515 38.953 38.460 -0.037 0.000 1.303 63 Y HN 0.065 nan 8.280 nan 0.000 0.576 64 V N 7.447 126.877 119.914 -0.807 0.000 2.588 64 V HA 0.250 4.370 4.120 -0.000 0.000 0.304 64 V C -0.264 175.380 176.094 -0.750 0.000 1.042 64 V CA -1.307 60.670 62.300 -0.538 0.000 0.877 64 V CB 1.672 33.273 31.823 -0.371 0.000 0.996 64 V HN 0.706 nan 8.190 nan 0.000 0.425 65 L N 3.264 124.309 121.223 -0.297 0.000 2.499 65 L HA 0.101 4.441 4.340 -0.000 0.000 0.281 65 L C 1.139 177.816 176.870 -0.323 0.000 1.234 65 L CA 0.253 55.003 54.840 -0.150 0.000 0.839 65 L CB 0.122 42.193 42.059 0.021 0.000 1.104 65 L HN 0.702 nan 8.230 nan 0.000 0.500 66 Y N 1.138 121.160 120.300 -0.462 0.000 2.274 66 Y HA -0.226 4.324 4.550 -0.000 0.000 0.290 66 Y C 2.502 177.986 175.900 -0.694 0.000 1.145 66 Y CA 1.375 58.985 58.100 -0.817 0.000 1.203 66 Y CB -0.219 37.371 38.460 -1.451 0.000 0.984 66 Y HN 0.569 nan 8.280 nan 0.000 0.533 67 R N -0.037 120.327 120.500 -0.226 0.000 2.241 67 R HA -0.114 4.226 4.340 -0.000 0.000 0.224 67 R C 0.290 176.603 176.300 0.022 0.000 1.101 67 R CA 1.905 58.033 56.100 0.048 0.000 0.995 67 R CB -0.251 30.145 30.300 0.159 0.000 0.870 67 R HN 0.174 nan 8.270 nan 0.000 0.463 68 D N 0.391 120.754 120.400 -0.061 0.000 2.402 68 D HA 0.103 4.743 4.640 -0.000 0.000 0.216 68 D C -0.280 175.977 176.300 -0.072 0.000 1.128 68 D CA 0.021 53.992 54.000 -0.048 0.000 0.833 68 D CB 0.402 41.166 40.800 -0.059 0.000 0.971 68 D HN 0.219 nan 8.370 nan 0.000 0.503 69 R N 0.415 120.868 120.500 -0.079 0.000 2.312 69 R HA 0.538 4.878 4.340 -0.000 0.000 0.311 69 R C 0.976 177.308 176.300 0.055 0.000 1.004 69 R CA -0.341 55.736 56.100 -0.039 0.000 0.902 69 R CB 1.655 31.929 30.300 -0.044 0.000 1.073 69 R HN -0.131 nan 8.270 nan 0.000 0.457 70 A N 3.204 126.030 122.820 0.011 0.000 1.902 70 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 70 A C 1.437 179.019 177.584 -0.003 0.000 1.181 70 A CA 1.424 53.466 52.037 0.008 0.000 0.623 70 A CB -0.209 18.778 19.000 -0.022 0.000 0.818 70 A HN 0.787 nan 8.150 nan 0.000 0.443 71 E N -1.459 118.713 120.200 -0.047 0.000 2.401 71 E HA -0.186 4.164 4.350 -0.000 0.000 0.199 71 E C 0.765 177.174 176.600 -0.317 0.000 1.023 71 E CA 1.014 57.296 56.400 -0.196 0.000 0.859 71 E CB -0.322 29.207 29.700 -0.285 0.000 0.780 71 E HN 0.905 nan 8.360 nan 0.000 0.523 72 W N -0.462 120.841 121.300 0.005 0.000 2.991 72 W HA 0.527 5.187 4.660 -0.000 0.000 0.391 72 W C 1.680 178.274 176.519 0.125 0.000 1.054 72 W CA -0.083 57.310 57.345 0.081 0.000 1.856 72 W CB 0.235 29.719 29.460 0.040 0.000 1.132 72 W HN 0.051 nan 8.180 nan 0.000 0.601 73 A N 1.024 123.970 122.820 0.211 0.000 1.978 73 A HA -0.245 4.075 4.320 -0.000 0.000 0.220 73 A C 1.878 179.551 177.584 0.148 0.000 1.170 73 A CA 2.179 54.315 52.037 0.164 0.000 0.636 73 A CB -0.582 18.469 19.000 0.085 0.000 0.810 73 A HN 0.393 nan 8.150 nan 0.000 0.448 74 D N -0.932 119.538 120.400 0.117 0.000 2.363 74 D HA -0.006 4.634 4.640 -0.000 0.000 0.220 74 D C 0.394 176.763 176.300 0.114 0.000 0.994 74 D CA 0.226 54.277 54.000 0.085 0.000 0.890 74 D CB -0.128 40.693 40.800 0.035 0.000 0.906 74 D HN 0.278 nan 8.370 nan 0.000 0.530 75 I N 1.896 122.591 120.570 0.208 0.000 2.359 75 I HA 0.191 4.361 4.170 -0.000 0.000 0.294 75 I C 0.011 176.193 176.117 0.107 0.000 0.987 75 I CA -0.709 60.708 61.300 0.196 0.000 1.225 75 I CB 1.533 39.759 38.000 0.376 0.000 1.366 75 I HN -0.197 nan 8.210 nan 0.000 0.466 76 D N 8.195 128.591 120.400 -0.006 0.000 2.280 76 D HA 0.261 4.901 4.640 -0.000 0.000 0.243 76 D C -2.061 174.096 176.300 -0.238 0.000 1.129 76 D CA -0.914 53.038 54.000 -0.080 0.000 0.848 76 D CB 1.558 42.330 40.800 -0.048 0.000 1.107 76 D HN 0.269 nan 8.370 nan 0.000 0.471 77 P HA 0.027 nan 4.420 nan 0.000 0.269 77 P C -0.418 176.718 177.300 -0.274 0.000 1.209 77 P CA -0.302 62.450 63.100 -0.580 0.000 0.776 77 P CB 1.095 32.410 31.700 -0.642 0.000 0.876 78 V N 5.087 124.861 119.914 -0.233 0.000 2.334 78 V HA 0.295 4.415 4.120 -0.000 0.000 0.281 78 V C -1.736 174.308 176.094 -0.083 0.000 1.016 78 V CA -1.834 60.388 62.300 -0.130 0.000 0.832 78 V CB 1.311 33.063 31.823 -0.119 0.000 0.999 78 V HN 0.610 nan 8.190 nan 0.000 0.439 79 P HA 0.234 nan 4.420 nan 0.000 0.279 79 P C -1.089 176.210 177.300 -0.001 0.000 1.252 79 P CA -0.556 62.535 63.100 -0.014 0.000 0.811 79 P CB 1.257 32.954 31.700 -0.004 0.000 1.035 80 Q N 2.056 121.867 119.800 0.018 0.000 2.235 80 Q HA 0.300 4.640 4.340 -0.000 0.000 0.250 80 Q C -0.773 175.242 176.000 0.025 0.000 0.909 80 Q CA -0.616 55.201 55.803 0.023 0.000 0.910 80 Q CB 0.597 29.356 28.738 0.035 0.000 1.223 80 Q HN 0.420 nan 8.270 nan 0.000 0.432 81 N N 2.566 121.278 118.700 0.019 0.000 2.533 81 N HA 0.163 4.903 4.740 -0.000 0.000 0.289 81 N C -1.526 173.994 175.510 0.016 0.000 1.103 81 N CA -0.540 52.520 53.050 0.017 0.000 0.877 81 N CB 1.572 40.065 38.487 0.011 0.000 1.419 81 N HN 0.573 nan 8.380 nan 0.000 0.517 82 D N 1.167 121.577 120.400 0.016 0.000 2.352 82 D HA 0.276 4.916 4.640 -0.000 0.000 0.236 82 D C 1.176 177.481 176.300 0.008 0.000 1.148 82 D CA 0.675 54.682 54.000 0.012 0.000 0.844 82 D CB -0.008 40.799 40.800 0.010 0.000 0.933 82 D HN 0.904 nan 8.370 nan 0.000 0.507 83 G N 1.741 110.546 108.800 0.007 0.000 2.750 83 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.228 83 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.228 83 G C -1.190 173.712 174.900 0.003 0.000 1.367 83 G CA -0.370 44.733 45.100 0.005 0.000 0.871 83 G HN 0.119 nan 8.290 nan 0.000 0.560 84 P HA 0.028 nan 4.420 nan 0.000 0.215 84 P C 0.753 178.052 177.300 -0.001 0.000 1.153 84 P CA 1.808 64.909 63.100 0.001 0.000 0.853 84 P CB 0.020 31.721 31.700 0.001 0.000 0.788 85 S N 1.636 117.335 115.700 -0.002 0.000 2.399 85 S HA 0.330 4.800 4.470 -0.000 0.000 0.215 85 S C -2.331 172.266 174.600 -0.005 0.000 1.456 85 S CA -0.936 57.262 58.200 -0.004 0.000 1.199 85 S CB 0.949 64.146 63.200 -0.004 0.000 1.063 85 S HN 0.192 nan 8.310 nan 0.000 0.476 86 P HA 0.265 nan 4.420 nan 0.000 0.271 86 P C -0.751 176.541 177.300 -0.014 0.000 1.216 86 P CA -0.259 62.836 63.100 -0.009 0.000 0.776 86 P CB 0.785 32.479 31.700 -0.011 0.000 0.881 87 V N 2.853 122.759 119.914 -0.013 0.000 2.581 87 V HA 0.116 4.236 4.120 -0.000 0.000 0.303 87 V C 0.670 176.751 176.094 -0.022 0.000 1.041 87 V CA -0.860 61.431 62.300 -0.016 0.000 0.907 87 V CB 1.599 33.416 31.823 -0.010 0.000 0.994 87 V HN 0.471 nan 8.190 nan 0.000 0.442 88 V N 2.434 122.330 119.914 -0.029 0.000 5.578 88 V HA -0.230 3.890 4.120 -0.000 0.000 0.275 88 V C 0.554 176.615 176.094 -0.054 0.000 0.642 88 V CA 1.066 63.343 62.300 -0.039 0.000 0.613 88 V CB -1.734 30.073 31.823 -0.027 0.000 0.301 88 V HN 1.068 nan 8.190 nan 0.000 0.782 89 Q N 0.734 120.495 119.800 -0.065 0.000 2.286 89 Q HA 0.576 4.916 4.340 -0.000 0.000 0.257 89 Q C -0.142 175.762 176.000 -0.160 0.000 0.941 89 Q CA -0.485 55.265 55.803 -0.088 0.000 0.912 89 Q CB 1.007 29.703 28.738 -0.069 0.000 1.192 89 Q HN 0.755 nan 8.270 nan 0.000 0.410 90 I N 5.189 125.609 120.570 -0.251 0.000 2.359 90 I HA 0.210 4.380 4.170 -0.000 0.000 0.294 90 I C -0.055 175.655 176.117 -0.678 0.000 0.987 90 I CA -1.064 59.957 61.300 -0.465 0.000 1.225 90 I CB 1.047 38.692 38.000 -0.591 0.000 1.366 90 I HN 0.562 nan 8.210 nan 0.000 0.466 91 I N 4.339 124.579 120.570 -0.549 0.000 2.395 91 I HA 0.355 4.525 4.170 -0.000 0.000 0.289 91 I C -1.016 174.733 176.117 -0.613 0.000 1.023 91 I CA -0.018 61.018 61.300 -0.440 0.000 1.350 91 I CB 0.009 37.875 38.000 -0.223 0.000 1.409 91 I HN 0.285 nan 8.210 nan 0.000 0.507 92 Y N 3.288 123.497 120.300 -0.152 0.000 2.446 92 Y HA 0.586 5.136 4.550 -0.000 0.000 0.338 92 Y C 0.908 176.782 175.900 -0.042 0.000 1.055 92 Y CA -0.838 57.153 58.100 -0.182 0.000 1.101 92 Y CB 2.009 40.366 38.460 -0.172 0.000 1.221 92 Y HN 0.829 nan 8.280 nan 0.000 0.460 93 S N 0.614 116.431 115.700 0.196 0.000 2.608 93 S HA 0.089 4.559 4.470 -0.000 0.000 0.261 93 S C 0.914 175.634 174.600 0.201 0.000 1.314 93 S CA -0.684 57.615 58.200 0.164 0.000 0.992 93 S CB 1.005 64.299 63.200 0.156 0.000 0.935 93 S HN 0.733 nan 8.310 nan 0.000 0.564 94 E N 1.167 121.455 120.200 0.146 0.000 2.058 94 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 94 E C 1.925 178.625 176.600 0.167 0.000 0.997 94 E CA 1.405 57.890 56.400 0.142 0.000 0.801 94 E CB -0.346 29.420 29.700 0.110 0.000 0.746 94 E HN 0.667 nan 8.360 nan 0.000 0.450 95 K N -0.344 120.150 120.400 0.157 0.000 2.032 95 K HA -0.143 4.177 4.320 -0.000 0.000 0.209 95 K C 2.198 178.887 176.600 0.148 0.000 1.048 95 K CA 1.069 57.440 56.287 0.141 0.000 0.927 95 K CB -0.356 32.162 32.500 0.031 0.000 0.712 95 K HN 0.055 nan 8.250 nan 0.000 0.441 96 F N 1.689 121.676 119.950 0.061 0.000 2.046 96 F HA -0.256 4.271 4.527 -0.000 0.000 0.297 96 F C 2.715 178.533 175.800 0.031 0.000 1.123 96 F CA 1.589 59.620 58.000 0.053 0.000 1.199 96 F CB -0.072 38.976 39.000 0.081 0.000 0.972 96 F HN -0.073 nan 8.300 nan 0.000 0.474 97 R N 0.223 120.929 120.500 0.344 0.000 2.127 97 R HA -0.225 4.115 4.340 -0.000 0.000 0.238 97 R C 1.890 178.283 176.300 0.154 0.000 1.134 97 R CA 2.060 58.284 56.100 0.207 0.000 0.975 97 R CB -0.637 29.775 30.300 0.187 0.000 0.865 97 R HN 0.451 nan 8.270 nan 0.000 0.447 98 D N -0.667 119.823 120.400 0.150 0.000 2.097 98 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 98 D C 1.821 178.154 176.300 0.054 0.000 0.984 98 D CA 1.373 55.464 54.000 0.151 0.000 0.826 98 D CB 0.137 41.038 40.800 0.169 0.000 0.973 98 D HN 0.068 nan 8.370 nan 0.000 0.460 99 V N -0.182 119.680 119.914 -0.087 0.000 2.295 99 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 99 V C 1.982 177.821 176.094 -0.424 0.000 1.049 99 V CA 1.655 63.706 62.300 -0.416 0.000 1.024 99 V CB -0.801 30.742 31.823 -0.467 0.000 0.648 99 V HN 0.325 nan 8.190 nan 0.000 0.447 100 Y N 0.116 120.285 120.300 -0.218 0.000 2.439 100 Y HA -0.118 4.432 4.550 -0.000 0.000 0.292 100 Y C 2.306 178.177 175.900 -0.048 0.000 1.130 100 Y CA 1.259 59.284 58.100 -0.125 0.000 1.254 100 Y CB -0.227 38.135 38.460 -0.164 0.000 1.000 100 Y HN 0.312 nan 8.280 nan 0.000 0.554 101 D N -1.493 118.939 120.400 0.054 0.000 2.183 101 D HA -0.157 4.483 4.640 -0.000 0.000 0.203 101 D C 1.521 177.696 176.300 -0.208 0.000 0.969 101 D CA 1.341 55.317 54.000 -0.040 0.000 0.842 101 D CB -0.245 40.540 40.800 -0.025 0.000 0.957 101 D HN 0.324 nan 8.370 nan 0.000 0.484 102 Y N -0.845 119.315 120.300 -0.234 0.000 2.365 102 Y HA 0.009 4.559 4.550 -0.000 0.000 0.293 102 Y C 1.933 177.649 175.900 -0.306 0.000 1.119 102 Y CA 0.189 58.092 58.100 -0.328 0.000 1.203 102 Y CB -0.311 37.754 38.460 -0.659 0.000 1.026 102 Y HN -0.079 nan 8.280 nan 0.000 0.549 103 F N 1.096 120.849 119.950 -0.328 0.000 2.102 103 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 103 F C 2.227 177.881 175.800 -0.243 0.000 1.105 103 F CA 1.580 59.377 58.000 -0.339 0.000 1.239 103 F CB -0.348 38.354 39.000 -0.497 0.000 0.991 103 F HN -0.178 nan 8.300 nan 0.000 0.474 104 R N 0.199 120.571 120.500 -0.214 0.000 2.091 104 R HA -0.178 4.161 4.340 -0.000 0.000 0.238 104 R C 2.461 178.577 176.300 -0.307 0.000 1.136 104 R CA 1.346 57.295 56.100 -0.252 0.000 0.959 104 R CB -0.921 29.327 30.300 -0.087 0.000 0.856 104 R HN 0.428 nan 8.270 nan 0.000 0.437 105 A N 0.575 123.237 122.820 -0.262 0.000 1.858 105 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 105 A C 2.368 179.842 177.584 -0.183 0.000 1.190 105 A CA 1.468 53.383 52.037 -0.204 0.000 0.617 105 A CB -0.645 18.231 19.000 -0.207 0.000 0.827 105 A HN 0.122 nan 8.150 nan 0.000 0.443 106 V N 0.183 119.984 119.914 -0.188 0.000 2.343 106 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 106 V C 2.493 178.365 176.094 -0.371 0.000 1.051 106 V CA 1.709 63.928 62.300 -0.136 0.000 1.036 106 V CB -0.669 31.155 31.823 0.002 0.000 0.654 106 V HN 0.572 nan 8.190 nan 0.000 0.451 107 L N -0.034 120.743 121.223 -0.744 0.000 2.017 107 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 107 L C 2.532 179.137 176.870 -0.441 0.000 1.073 107 L CA 2.332 56.614 54.840 -0.929 0.000 0.745 107 L CB -0.799 40.572 42.059 -1.148 0.000 0.894 107 L HN 0.467 nan 8.230 nan 0.000 0.432 108 Q N -0.200 119.413 119.800 -0.313 0.000 2.234 108 Q HA -0.194 4.145 4.340 -0.000 0.000 0.206 108 Q C 1.620 177.557 176.000 -0.104 0.000 0.980 108 Q CA 1.403 57.105 55.803 -0.169 0.000 0.869 108 Q CB 0.136 28.791 28.738 -0.138 0.000 0.912 108 Q HN 0.461 nan 8.270 nan 0.000 0.436 109 R N -0.092 120.349 120.500 -0.097 0.000 2.393 109 R HA 0.050 4.390 4.340 -0.000 0.000 0.244 109 R C -0.219 176.085 176.300 0.007 0.000 0.920 109 R CA 0.364 56.444 56.100 -0.032 0.000 1.076 109 R CB 0.376 30.668 30.300 -0.015 0.000 1.119 109 R HN 0.134 nan 8.270 nan 0.000 0.524 110 D N 2.954 123.353 120.400 -0.000 0.000 2.686 110 D HA -0.207 4.433 4.640 -0.000 0.000 0.235 110 D C -0.505 175.903 176.300 0.181 0.000 1.160 110 D CA 0.840 54.916 54.000 0.126 0.000 0.645 110 D CB -0.762 40.107 40.800 0.114 0.000 1.039 110 D HN 0.425 nan 8.370 nan 0.000 0.423 111 E N 0.707 121.019 120.200 0.187 0.000 2.166 111 E HA 0.028 4.378 4.350 -0.000 0.000 0.279 111 E C 0.172 176.902 176.600 0.216 0.000 1.095 111 E CA -0.442 56.059 56.400 0.167 0.000 0.888 111 E CB 0.422 30.204 29.700 0.136 0.000 1.041 111 E HN 0.063 nan 8.360 nan 0.000 0.414 112 R N 3.255 123.816 120.500 0.101 0.000 4.496 112 R HA 0.112 4.452 4.340 -0.000 0.000 0.211 112 R C -0.162 176.143 176.300 0.008 0.000 1.738 112 R CA -0.120 55.990 56.100 0.018 0.000 1.528 112 R CB -0.565 29.719 30.300 -0.026 0.000 1.414 112 R HN 0.421 nan 8.270 nan 0.000 0.812 113 S N -1.294 114.439 115.700 0.054 0.000 2.722 113 S HA 0.320 4.790 4.470 -0.000 0.000 0.292 113 S C 0.926 175.565 174.600 0.064 0.000 1.135 113 S CA -0.840 57.379 58.200 0.032 0.000 1.003 113 S CB 2.272 65.480 63.200 0.013 0.000 1.067 113 S HN 0.142 nan 8.310 nan 0.000 0.546 114 E N 0.916 121.140 120.200 0.041 0.000 2.152 114 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 114 E C 2.226 178.932 176.600 0.176 0.000 0.983 114 E CA 0.881 57.337 56.400 0.093 0.000 0.818 114 E CB -0.184 29.544 29.700 0.047 0.000 0.758 114 E HN 0.811 nan 8.360 nan 0.000 0.467 115 R N 0.109 120.672 120.500 0.106 0.000 2.115 115 R HA 0.093 4.433 4.340 -0.000 0.000 0.226 115 R C 2.179 178.737 176.300 0.430 0.000 1.100 115 R CA 1.218 57.423 56.100 0.176 0.000 0.980 115 R CB -0.394 29.766 30.300 -0.232 0.000 0.875 115 R HN -0.006 nan 8.270 nan 0.000 0.445 116 A N 1.238 124.279 122.820 0.368 0.000 1.898 116 A HA -0.116 4.203 4.320 -0.000 0.000 0.216 116 A C 1.971 179.773 177.584 0.363 0.000 1.181 116 A CA 0.963 53.276 52.037 0.460 0.000 0.620 116 A CB -0.682 18.578 19.000 0.434 0.000 0.819 116 A HN 0.442 nan 8.150 nan 0.000 0.442 117 F N 0.966 120.988 119.950 0.119 0.000 2.126 117 F HA -0.154 4.373 4.527 -0.000 0.000 0.299 117 F C 2.087 177.900 175.800 0.022 0.000 1.096 117 F CA 2.080 60.094 58.000 0.023 0.000 1.255 117 F CB -0.164 38.815 39.000 -0.035 0.000 0.997 117 F HN 0.130 nan 8.300 nan 0.000 0.479 118 K N -0.318 120.102 120.400 0.033 0.000 2.148 118 K HA -0.134 4.186 4.320 -0.000 0.000 0.204 118 K C 1.948 178.537 176.600 -0.018 0.000 1.050 118 K CA 1.214 57.462 56.287 -0.065 0.000 0.942 118 K CB -0.497 32.081 32.500 0.131 0.000 0.724 118 K HN 0.277 nan 8.250 nan 0.000 0.446 119 L N 1.624 122.919 121.223 0.120 0.000 2.141 119 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 119 L C 2.302 179.079 176.870 -0.156 0.000 1.094 119 L CA 2.045 56.894 54.840 0.016 0.000 0.763 119 L CB -0.936 41.136 42.059 0.021 0.000 0.908 119 L HN 0.261 nan 8.230 nan 0.000 0.437 120 T N -3.068 111.405 114.554 -0.136 0.000 2.867 120 T HA -0.241 4.109 4.350 -0.000 0.000 0.268 120 T C 2.093 176.549 174.700 -0.407 0.000 1.057 120 T CA 1.235 63.177 62.100 -0.265 0.000 1.136 120 T CB -0.577 68.180 68.868 -0.186 0.000 0.874 120 T HN 0.438 nan 8.240 nan 0.000 0.466 121 R N 1.097 121.357 120.500 -0.401 0.000 2.096 121 R HA -0.130 4.209 4.340 -0.000 0.000 0.235 121 R C 1.710 177.865 176.300 -0.242 0.000 1.127 121 R CA 1.897 57.785 56.100 -0.353 0.000 0.968 121 R CB -0.360 29.717 30.300 -0.370 0.000 0.861 121 R HN 0.381 nan 8.270 nan 0.000 0.440 122 D N 0.087 120.352 120.400 -0.225 0.000 2.123 122 D HA -0.057 4.583 4.640 -0.000 0.000 0.200 122 D C 1.726 177.817 176.300 -0.349 0.000 0.976 122 D CA 1.352 55.231 54.000 -0.202 0.000 0.831 122 D CB -0.219 40.521 40.800 -0.100 0.000 0.974 122 D HN 0.336 nan 8.370 nan 0.000 0.469 123 A N 0.786 123.295 122.820 -0.518 0.000 1.933 123 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 123 A C 2.335 179.650 177.584 -0.449 0.000 1.175 123 A CA 0.906 52.498 52.037 -0.742 0.000 0.628 123 A CB -0.685 17.649 19.000 -1.110 0.000 0.814 123 A HN 0.203 nan 8.150 nan 0.000 0.444 124 I N -0.945 119.365 120.570 -0.433 0.000 2.353 124 I HA -0.201 3.969 4.170 -0.000 0.000 0.248 124 I C 2.497 178.514 176.117 -0.167 0.000 1.119 124 I CA 1.548 62.632 61.300 -0.360 0.000 1.417 124 I CB -0.243 37.445 38.000 -0.520 0.000 1.078 124 I HN 0.511 nan 8.210 nan 0.000 0.421 125 E N 1.251 121.359 120.200 -0.153 0.000 2.150 125 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 125 E C 2.311 178.869 176.600 -0.071 0.000 0.985 125 E CA 0.887 57.237 56.400 -0.083 0.000 0.814 125 E CB 0.114 29.767 29.700 -0.078 0.000 0.752 125 E HN 0.466 nan 8.360 nan 0.000 0.466 126 L N -0.067 121.070 121.223 -0.143 0.000 2.131 126 L HA -0.017 4.323 4.340 -0.000 0.000 0.206 126 L C 0.743 177.660 176.870 0.079 0.000 1.087 126 L CA 0.536 55.297 54.840 -0.133 0.000 0.767 126 L CB 0.066 41.761 42.059 -0.606 0.000 0.917 126 L HN 0.103 nan 8.230 nan 0.000 0.441 127 N N -0.881 117.845 118.700 0.043 0.000 2.932 127 N HA 0.214 4.954 4.740 -0.000 0.000 0.242 127 N C 0.005 175.562 175.510 0.079 0.000 1.351 127 N CA 0.151 53.270 53.050 0.114 0.000 0.785 127 N CB 1.174 39.758 38.487 0.162 0.000 1.501 127 N HN 0.017 nan 8.380 nan 0.000 0.584 128 A N 2.003 124.898 122.820 0.125 0.000 2.239 128 A HA 0.292 4.612 4.320 -0.000 0.000 0.209 128 A C 1.586 179.410 177.584 0.401 0.000 1.171 128 A CA 1.147 53.347 52.037 0.271 0.000 0.768 128 A CB -0.205 18.955 19.000 0.267 0.000 0.790 128 A HN 0.665 nan 8.150 nan 0.000 0.478 129 A N -0.376 122.596 122.820 0.253 0.000 2.308 129 A HA 0.133 4.453 4.320 -0.000 0.000 0.217 129 A C 0.854 178.594 177.584 0.261 0.000 1.216 129 A CA -0.240 51.953 52.037 0.259 0.000 0.864 129 A CB -0.292 18.823 19.000 0.192 0.000 0.902 129 A HN 0.380 nan 8.150 nan 0.000 0.499 130 N N 0.980 119.796 118.700 0.194 0.000 2.448 130 N HA 0.092 4.832 4.740 -0.000 0.000 0.250 130 N C 0.757 176.367 175.510 0.168 0.000 1.136 130 N CA -0.243 52.837 53.050 0.050 0.000 0.953 130 N CB 0.265 38.715 38.487 -0.062 0.000 1.251 130 N HN 0.509 nan 8.380 nan 0.000 0.502 131 Y N 2.149 122.616 120.300 0.278 0.000 2.274 131 Y HA -0.066 4.484 4.550 -0.000 0.000 0.290 131 Y C 1.813 177.927 175.900 0.357 0.000 1.145 131 Y CA 0.896 59.199 58.100 0.338 0.000 1.203 131 Y CB -0.872 37.716 38.460 0.213 0.000 0.984 131 Y HN 0.229 nan 8.280 nan 0.000 0.533 132 T N 0.534 115.046 114.554 -0.070 0.000 2.777 132 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 132 T C 2.060 176.965 174.700 0.341 0.000 1.040 132 T CA 1.650 63.867 62.100 0.195 0.000 1.141 132 T CB -0.657 68.242 68.868 0.051 0.000 0.868 132 T HN 0.287 nan 8.240 nan 0.000 0.444 133 V N -0.099 119.893 119.914 0.130 0.000 2.295 133 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 133 V C 2.084 178.226 176.094 0.080 0.000 1.049 133 V CA 1.491 63.780 62.300 -0.018 0.000 1.024 133 V CB -0.717 30.799 31.823 -0.511 0.000 0.648 133 V HN 0.608 nan 8.190 nan 0.000 0.447 134 W N -0.586 120.808 121.300 0.157 0.000 2.363 134 W HA -0.179 4.481 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 1.651 59.079 57.345 0.139 0.000 1.260 134 W CB -0.504 29.024 29.460 0.113 0.000 1.131 134 W HN 0.387 nan 8.180 nan 0.000 0.530 135 H N -0.966 118.409 119.070 0.509 0.000 2.321 135 H HA -0.253 4.303 4.556 -0.000 0.000 0.300 135 H C 1.944 177.531 175.328 0.431 0.000 1.087 135 H CA 2.087 58.405 56.048 0.451 0.000 1.319 135 H CB -0.977 29.036 29.762 0.419 0.000 1.379 135 H HN 0.097 nan 8.280 nan 0.000 0.501 136 F N 1.381 121.396 119.950 0.108 0.000 2.161 136 F HA -0.110 4.417 4.527 -0.000 0.000 0.300 136 F C 2.789 178.658 175.800 0.114 0.000 1.089 136 F CA 1.772 59.793 58.000 0.035 0.000 1.282 136 F CB -0.406 38.698 39.000 0.174 0.000 1.010 136 F HN 0.125 nan 8.300 nan 0.000 0.485 137 R N 0.153 120.762 120.500 0.182 0.000 2.096 137 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 137 R C 2.409 178.853 176.300 0.241 0.000 1.127 137 R CA 1.328 57.521 56.100 0.155 0.000 0.968 137 R CB -0.178 30.192 30.300 0.116 0.000 0.861 137 R HN 0.254 nan 8.270 nan 0.000 0.440 138 R N -0.332 120.351 120.500 0.305 0.000 2.090 138 R HA -0.049 4.291 4.340 -0.000 0.000 0.228 138 R C 2.257 178.710 176.300 0.255 0.000 1.110 138 R CA 1.241 57.581 56.100 0.401 0.000 0.973 138 R CB -0.132 30.431 30.300 0.439 0.000 0.869 138 R HN 0.090 nan 8.270 nan 0.000 0.440 139 V N 1.658 121.580 119.914 0.013 0.000 2.295 139 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 139 V C 2.294 178.302 176.094 -0.144 0.000 1.049 139 V CA 1.696 63.940 62.300 -0.094 0.000 1.024 139 V CB -0.404 31.281 31.823 -0.230 0.000 0.648 139 V HN 0.293 nan 8.190 nan 0.000 0.447 140 L N -0.925 120.156 121.223 -0.237 0.000 2.056 140 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 140 L C 2.433 179.198 176.870 -0.174 0.000 1.078 140 L CA 1.311 56.019 54.840 -0.221 0.000 0.749 140 L CB -0.582 41.374 42.059 -0.172 0.000 0.901 140 L HN 0.293 nan 8.230 nan 0.000 0.433 141 L N -0.494 120.706 121.223 -0.038 0.000 2.043 141 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 141 L C 2.890 179.696 176.870 -0.107 0.000 1.075 141 L CA 1.449 56.263 54.840 -0.043 0.000 0.752 141 L CB -0.420 41.798 42.059 0.264 0.000 0.891 141 L HN 0.239 nan 8.230 nan 0.000 0.432 142 R N -0.877 119.561 120.500 -0.102 0.000 2.055 142 R HA -0.085 4.255 4.340 -0.000 0.000 0.228 142 R C 2.542 178.741 176.300 -0.168 0.000 1.143 142 R CA 1.509 57.488 56.100 -0.201 0.000 0.945 142 R CB -0.300 29.868 30.300 -0.219 0.000 0.841 142 R HN 0.194 nan 8.270 nan 0.000 0.429 143 S N 1.143 116.758 115.700 -0.142 0.000 2.374 143 S HA -0.123 4.347 4.470 -0.000 0.000 0.227 143 S C 1.669 176.186 174.600 -0.139 0.000 1.037 143 S CA 1.210 59.334 58.200 -0.127 0.000 1.024 143 S CB -0.133 62.997 63.200 -0.116 0.000 0.861 143 S HN 0.256 nan 8.310 nan 0.000 0.456 144 L N 0.733 121.846 121.223 -0.184 0.000 2.611 144 L HA 0.211 4.551 4.340 -0.000 0.000 0.229 144 L C 0.085 176.839 176.870 -0.194 0.000 1.137 144 L CA -0.025 54.697 54.840 -0.197 0.000 0.901 144 L CB -0.554 41.337 42.059 -0.280 0.000 1.098 144 L HN 0.234 nan 8.230 nan 0.000 0.456 145 Q N 1.252 120.945 119.800 -0.179 0.000 2.431 145 Q HA -0.169 4.171 4.340 -0.000 0.000 0.344 145 Q C -0.356 175.551 176.000 -0.156 0.000 1.384 145 Q CA 0.560 56.269 55.803 -0.155 0.000 0.984 145 Q CB -0.850 27.815 28.738 -0.123 0.000 1.204 145 Q HN 0.339 nan 8.270 nan 0.000 0.392 146 K N 0.916 121.199 120.400 -0.195 0.000 2.168 146 K HA 0.122 4.442 4.320 -0.000 0.000 0.258 146 K C 0.138 176.687 176.600 -0.085 0.000 1.010 146 K CA -0.547 55.623 56.287 -0.194 0.000 0.929 146 K CB 0.464 32.766 32.500 -0.329 0.000 0.998 146 K HN 0.144 nan 8.250 nan 0.000 0.479 147 D N 2.159 122.525 120.400 -0.056 0.000 2.346 147 D HA -0.000 4.639 4.640 -0.000 0.000 0.260 147 D C 0.968 177.286 176.300 0.031 0.000 1.252 147 D CA 0.108 54.101 54.000 -0.012 0.000 0.895 147 D CB 0.334 41.128 40.800 -0.010 0.000 1.097 147 D HN 0.351 nan 8.370 nan 0.000 0.489 148 L N 2.898 124.153 121.223 0.054 0.000 2.275 148 L HA -0.147 4.193 4.340 -0.000 0.000 0.215 148 L C 2.061 178.974 176.870 0.072 0.000 1.119 148 L CA 0.592 55.493 54.840 0.101 0.000 0.790 148 L CB -0.180 41.968 42.059 0.147 0.000 0.919 148 L HN 0.412 nan 8.230 nan 0.000 0.443 149 Q N 0.020 119.847 119.800 0.044 0.000 2.224 149 Q HA -0.178 4.162 4.340 -0.000 0.000 0.203 149 Q C 2.243 178.261 176.000 0.029 0.000 0.970 149 Q CA 1.391 57.209 55.803 0.025 0.000 0.865 149 Q CB -0.007 28.738 28.738 0.013 0.000 0.922 149 Q HN 0.303 nan 8.270 nan 0.000 0.445 150 E N -0.436 119.790 120.200 0.043 0.000 2.076 150 E HA -0.146 4.204 4.350 -0.000 0.000 0.190 150 E C 1.693 178.352 176.600 0.099 0.000 0.979 150 E CA 1.118 57.550 56.400 0.053 0.000 0.807 150 E CB -0.106 29.619 29.700 0.041 0.000 0.761 150 E HN 0.529 nan 8.360 nan 0.000 0.454 151 E N -0.153 120.126 120.200 0.131 0.000 2.153 151 E HA -0.126 4.224 4.350 -0.000 0.000 0.194 151 E C 1.988 178.695 176.600 0.178 0.000 0.988 151 E CA 1.390 57.922 56.400 0.221 0.000 0.811 151 E CB -0.262 29.587 29.700 0.248 0.000 0.746 151 E HN 0.291 nan 8.360 nan 0.000 0.466 152 M N 0.548 120.186 119.600 0.064 0.000 2.159 152 M HA -0.113 4.367 4.480 -0.000 0.000 0.263 152 M C 1.553 177.817 176.300 -0.060 0.000 1.063 152 M CA 1.160 56.438 55.300 -0.038 0.000 1.110 152 M CB -0.974 31.586 32.600 -0.066 0.000 1.374 152 M HN 0.156 nan 8.290 nan 0.000 0.411 153 N N -0.289 118.414 118.700 0.005 0.000 2.142 153 N HA -0.181 4.559 4.740 -0.000 0.000 0.186 153 N C 1.658 177.195 175.510 0.044 0.000 1.023 153 N CA 1.093 54.144 53.050 0.003 0.000 0.852 153 N CB -0.718 37.788 38.487 0.032 0.000 0.998 153 N HN 0.367 nan 8.380 nan 0.000 0.424 154 Y N 1.532 121.820 120.300 -0.020 0.000 2.070 154 Y HA -0.149 4.401 4.550 -0.000 0.000 0.280 154 Y C 2.297 178.193 175.900 -0.007 0.000 1.148 154 Y CA 1.175 59.277 58.100 0.004 0.000 1.125 154 Y CB -0.753 37.737 38.460 0.050 0.000 0.975 154 Y HN -0.061 nan 8.280 nan 0.000 0.492 155 I N 0.437 120.948 120.570 -0.098 0.000 2.361 155 I HA -0.277 3.893 4.170 -0.000 0.000 0.251 155 I C 2.208 178.113 176.117 -0.354 0.000 1.133 155 I CA 1.222 62.364 61.300 -0.263 0.000 1.413 155 I CB -0.621 37.308 38.000 -0.118 0.000 1.073 155 I HN 0.390 nan 8.210 nan 0.000 0.424 156 I N 0.021 120.393 120.570 -0.329 0.000 2.286 156 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 156 I C 2.498 178.523 176.117 -0.153 0.000 1.115 156 I CA 1.271 62.343 61.300 -0.381 0.000 1.392 156 I CB -0.672 37.118 38.000 -0.351 0.000 1.065 156 I HN 0.273 nan 8.210 nan 0.000 0.418 157 A N 1.188 123.920 122.820 -0.146 0.000 1.872 157 A HA -0.124 4.196 4.320 -0.000 0.000 0.214 157 A C 2.228 179.723 177.584 -0.148 0.000 1.187 157 A CA 0.995 52.971 52.037 -0.101 0.000 0.614 157 A CB -0.468 18.489 19.000 -0.071 0.000 0.826 157 A HN 0.242 nan 8.150 nan 0.000 0.442 158 I N 0.265 120.679 120.570 -0.261 0.000 2.163 158 I HA -0.262 3.908 4.170 -0.000 0.000 0.243 158 I C 2.429 178.414 176.117 -0.220 0.000 1.085 158 I CA 1.549 62.695 61.300 -0.256 0.000 1.347 158 I CB -1.146 36.647 38.000 -0.345 0.000 1.044 158 I HN 0.310 nan 8.210 nan 0.000 0.408 159 I N 0.576 120.974 120.570 -0.286 0.000 2.286 159 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 159 I C 2.380 178.382 176.117 -0.192 0.000 1.115 159 I CA 1.234 62.325 61.300 -0.348 0.000 1.392 159 I CB -0.346 37.343 38.000 -0.519 0.000 1.065 159 I HN 0.282 nan 8.210 nan 0.000 0.418 160 E N 0.651 120.795 120.200 -0.094 0.000 2.153 160 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 160 E C 2.325 178.891 176.600 -0.056 0.000 0.988 160 E CA 1.415 57.781 56.400 -0.058 0.000 0.811 160 E CB -0.043 29.648 29.700 -0.014 0.000 0.746 160 E HN 0.632 nan 8.360 nan 0.000 0.466 161 E N 0.908 121.069 120.200 -0.065 0.000 2.230 161 E HA -0.055 4.295 4.350 -0.000 0.000 0.192 161 E C 0.835 177.411 176.600 -0.040 0.000 0.987 161 E CA 0.630 57.003 56.400 -0.044 0.000 0.841 161 E CB -0.086 29.588 29.700 -0.043 0.000 0.783 161 E HN 0.241 nan 8.360 nan 0.000 0.481 162 Q N -0.303 119.456 119.800 -0.068 0.000 3.230 162 Q HA 0.169 4.509 4.340 -0.000 0.000 0.303 162 Q C -2.246 173.704 176.000 -0.084 0.000 0.884 162 Q CA -1.390 54.380 55.803 -0.056 0.000 0.859 162 Q CB 2.030 30.740 28.738 -0.047 0.000 1.432 162 Q HN 0.283 nan 8.270 nan 0.000 0.403 163 P HA -0.105 nan 4.420 nan 0.000 0.234 163 P C 0.287 177.690 177.300 0.172 0.000 1.167 163 P CA 0.742 63.888 63.100 0.077 0.000 0.763 163 P CB 0.431 32.186 31.700 0.092 0.000 0.835 164 K N -0.289 120.119 120.400 0.013 0.000 2.455 164 K HA 0.149 4.469 4.320 -0.000 0.000 0.206 164 K C 0.439 176.878 176.600 -0.269 0.000 1.027 164 K CA -0.323 55.909 56.287 -0.093 0.000 1.113 164 K CB 0.027 32.564 32.500 0.062 0.000 0.850 164 K HN 0.106 nan 8.250 nan 0.000 0.503 165 N N 0.602 119.174 118.700 -0.214 0.000 2.434 165 N HA 0.052 4.791 4.740 -0.000 0.000 0.272 165 N C 0.515 175.943 175.510 -0.137 0.000 1.040 165 N CA 0.020 53.005 53.050 -0.108 0.000 0.956 165 N CB 0.605 39.063 38.487 -0.047 0.000 1.108 165 N HN -0.060 nan 8.380 nan 0.000 0.481 166 Y N 2.482 122.792 120.300 0.017 0.000 2.200 166 Y HA -0.154 4.396 4.550 -0.000 0.000 0.290 166 Y C 2.072 178.015 175.900 0.071 0.000 1.137 166 Y CA 1.287 59.451 58.100 0.107 0.000 1.163 166 Y CB 0.165 38.710 38.460 0.140 0.000 0.988 166 Y HN 0.572 nan 8.280 nan 0.000 0.518 167 Q N -0.269 119.625 119.800 0.157 0.000 2.124 167 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 167 Q C 2.510 178.272 176.000 -0.398 0.000 0.977 167 Q CA 1.930 57.710 55.803 -0.038 0.000 0.850 167 Q CB -0.887 27.849 28.738 -0.003 0.000 0.901 167 Q HN 0.551 nan 8.270 nan 0.000 0.429 168 V N -3.519 116.116 119.914 -0.466 0.000 2.548 168 V HA -0.139 3.981 4.120 -0.000 0.000 0.249 168 V C 1.598 177.399 176.094 -0.489 0.000 1.055 168 V CA 1.262 63.143 62.300 -0.698 0.000 1.065 168 V CB -0.991 30.471 31.823 -0.602 0.000 0.681 168 V HN 0.335 nan 8.190 nan 0.000 0.462 169 W N 0.305 121.449 121.300 -0.260 0.000 2.418 169 W HA 0.010 4.670 4.660 -0.000 0.000 0.292 169 W C 2.687 179.124 176.519 -0.137 0.000 1.213 169 W CA 1.468 58.693 57.345 -0.199 0.000 1.283 169 W CB -0.462 28.927 29.460 -0.119 0.000 1.119 169 W HN 0.437 nan 8.180 nan 0.000 0.542 170 H N -1.492 117.606 119.070 0.046 0.000 2.357 170 H HA -0.215 4.340 4.556 -0.000 0.000 0.301 170 H C 2.072 177.327 175.328 -0.121 0.000 1.082 170 H CA 2.439 58.472 56.048 -0.025 0.000 1.342 170 H CB -0.529 29.236 29.762 0.005 0.000 1.389 170 H HN 0.155 nan 8.280 nan 0.000 0.511 171 H N 0.273 119.099 119.070 -0.407 0.000 2.321 171 H HA -0.055 4.501 4.556 -0.000 0.000 0.300 171 H C 2.603 177.672 175.328 -0.432 0.000 1.087 171 H CA 2.014 57.771 56.048 -0.485 0.000 1.319 171 H CB -0.091 29.298 29.762 -0.622 0.000 1.379 171 H HN 0.256 nan 8.280 nan 0.000 0.501 172 R N 0.203 120.487 120.500 -0.360 0.000 2.096 172 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 172 R C 2.525 178.680 176.300 -0.241 0.000 1.127 172 R CA 1.477 57.373 56.100 -0.340 0.000 0.968 172 R CB -0.140 29.937 30.300 -0.372 0.000 0.861 172 R HN 0.304 nan 8.270 nan 0.000 0.440 173 R N 0.033 120.405 120.500 -0.214 0.000 2.096 173 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 173 R C 2.020 178.054 176.300 -0.444 0.000 1.127 173 R CA 1.501 57.403 56.100 -0.329 0.000 0.968 173 R CB -0.115 29.873 30.300 -0.519 0.000 0.861 173 R HN 0.107 nan 8.270 nan 0.000 0.440 174 V N 1.345 120.904 119.914 -0.590 0.000 2.343 174 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 174 V C 2.365 177.958 176.094 -0.835 0.000 1.051 174 V CA 1.641 63.503 62.300 -0.731 0.000 1.036 174 V CB -0.388 30.881 31.823 -0.925 0.000 0.654 174 V HN 0.343 nan 8.190 nan 0.000 0.451 175 L N -0.454 120.344 121.223 -0.708 0.000 2.017 175 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 175 L C 2.495 179.311 176.870 -0.089 0.000 1.073 175 L CA 1.308 55.889 54.840 -0.432 0.000 0.745 175 L CB -0.677 41.181 42.059 -0.335 0.000 0.894 175 L HN 0.198 nan 8.230 nan 0.000 0.432 176 V N -0.192 119.712 119.914 -0.016 0.000 2.407 176 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 176 V C 2.333 178.631 176.094 0.340 0.000 1.055 176 V CA 1.755 64.159 62.300 0.172 0.000 1.049 176 V CB -0.499 31.512 31.823 0.314 0.000 0.662 176 V HN 0.456 nan 8.190 nan 0.000 0.455 177 E N -1.072 119.327 120.200 0.333 0.000 2.072 177 E HA -0.215 4.135 4.350 -0.000 0.000 0.191 177 E C 2.113 178.955 176.600 0.404 0.000 0.985 177 E CA 1.514 58.160 56.400 0.409 0.000 0.801 177 E CB -0.163 29.709 29.700 0.286 0.000 0.750 177 E HN 0.647 nan 8.360 nan 0.000 0.452 178 W N 0.738 122.111 121.300 0.120 0.000 2.355 178 W HA -0.086 4.574 4.660 -0.000 0.000 0.309 178 W C 1.970 178.535 176.519 0.076 0.000 1.206 178 W CA 0.733 58.123 57.345 0.074 0.000 1.284 178 W CB -0.904 28.574 29.460 0.030 0.000 1.145 178 W HN 0.103 nan 8.180 nan 0.000 0.502 179 L N 0.312 121.726 121.223 0.318 0.000 2.313 179 L HA -0.067 4.273 4.340 -0.000 0.000 0.214 179 L C 1.200 178.176 176.870 0.177 0.000 1.119 179 L CA 0.776 55.730 54.840 0.191 0.000 0.809 179 L CB -0.636 41.497 42.059 0.123 0.000 0.933 179 L HN -0.129 nan 8.230 nan 0.000 0.449 180 K N 0.599 121.156 120.400 0.261 0.000 3.069 180 K HA -0.221 4.099 4.320 -0.000 0.000 0.267 180 K C -0.259 176.460 176.600 0.198 0.000 1.082 180 K CA 0.817 57.317 56.287 0.354 0.000 0.782 180 K CB -1.752 30.902 32.500 0.257 0.000 1.230 180 K HN 0.362 nan 8.250 nan 0.000 0.488 181 D N 0.343 120.748 120.400 0.007 0.000 2.462 181 D HA 0.250 4.890 4.640 -0.000 0.000 0.245 181 D C -1.707 174.389 176.300 -0.339 0.000 1.122 181 D CA -1.908 52.008 54.000 -0.138 0.000 0.864 181 D CB 1.274 42.044 40.800 -0.049 0.000 1.098 181 D HN -0.060 nan 8.370 nan 0.000 0.541 182 P HA 0.052 nan 4.420 nan 0.000 0.268 182 P C 0.912 178.030 177.300 -0.304 0.000 1.329 182 P CA -0.011 62.720 63.100 -0.614 0.000 0.899 182 P CB 0.312 31.319 31.700 -1.155 0.000 1.378 183 S N 0.262 115.836 115.700 -0.211 0.000 2.420 183 S HA -0.232 4.238 4.470 -0.000 0.000 0.237 183 S C 1.902 176.449 174.600 -0.088 0.000 1.023 183 S CA 1.208 59.332 58.200 -0.126 0.000 0.991 183 S CB -0.933 62.214 63.200 -0.088 0.000 0.792 183 S HN 0.258 nan 8.310 nan 0.000 0.488 184 Q N -0.080 119.672 119.800 -0.081 0.000 2.339 184 Q HA 0.090 4.430 4.340 -0.000 0.000 0.205 184 Q C 1.953 177.963 176.000 0.017 0.000 0.925 184 Q CA 0.394 56.174 55.803 -0.038 0.000 0.898 184 Q CB 0.051 28.753 28.738 -0.060 0.000 1.013 184 Q HN 0.455 nan 8.270 nan 0.000 0.504 185 E N 1.385 121.592 120.200 0.011 0.000 2.035 185 E HA -0.227 4.123 4.350 -0.000 0.000 0.204 185 E C 2.017 178.685 176.600 0.112 0.000 1.025 185 E CA 1.211 57.684 56.400 0.122 0.000 0.835 185 E CB -0.533 29.215 29.700 0.079 0.000 0.764 185 E HN 0.355 nan 8.360 nan 0.000 0.457 186 L N 0.590 121.801 121.223 -0.020 0.000 2.081 186 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 186 L C 2.650 179.448 176.870 -0.120 0.000 1.080 186 L CA 1.575 56.350 54.840 -0.109 0.000 0.754 186 L CB -0.425 41.533 42.059 -0.168 0.000 0.893 186 L HN 0.238 nan 8.230 nan 0.000 0.433 187 E N -0.014 120.160 120.200 -0.043 0.000 2.112 187 E HA -0.225 4.125 4.350 -0.000 0.000 0.190 187 E C 2.164 178.777 176.600 0.022 0.000 0.979 187 E CA 0.693 57.077 56.400 -0.027 0.000 0.814 187 E CB -0.049 29.650 29.700 -0.000 0.000 0.762 187 E HN 0.360 nan 8.360 nan 0.000 0.460 188 F N 1.586 121.502 119.950 -0.058 0.000 2.102 188 F HA -0.139 4.388 4.527 -0.000 0.000 0.298 188 F C 1.871 177.653 175.800 -0.031 0.000 1.105 188 F CA 1.491 59.464 58.000 -0.045 0.000 1.239 188 F CB -0.271 38.704 39.000 -0.043 0.000 0.991 188 F HN -0.006 nan 8.300 nan 0.000 0.474 189 I N 0.430 120.900 120.570 -0.167 0.000 2.286 189 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 189 I C 2.669 178.602 176.117 -0.306 0.000 1.115 189 I CA 1.153 62.288 61.300 -0.276 0.000 1.392 189 I CB -0.948 36.994 38.000 -0.097 0.000 1.065 189 I HN 0.268 nan 8.210 nan 0.000 0.418 190 A N 0.532 123.213 122.820 -0.230 0.000 1.972 190 A HA -0.222 4.097 4.320 -0.000 0.000 0.219 190 A C 1.899 179.416 177.584 -0.113 0.000 1.169 190 A CA 1.963 53.918 52.037 -0.137 0.000 0.635 190 A CB -0.481 18.461 19.000 -0.097 0.000 0.810 190 A HN 0.353 nan 8.150 nan 0.000 0.446 191 D N 0.119 120.421 120.400 -0.164 0.000 2.123 191 D HA -0.096 4.544 4.640 -0.000 0.000 0.200 191 D C 1.896 178.082 176.300 -0.190 0.000 0.976 191 D CA 0.864 54.777 54.000 -0.145 0.000 0.831 191 D CB -0.295 40.425 40.800 -0.133 0.000 0.974 191 D HN 0.331 nan 8.370 nan 0.000 0.469 192 I N 0.971 121.344 120.570 -0.327 0.000 2.226 192 I HA -0.177 3.993 4.170 -0.000 0.000 0.245 192 I C 2.366 178.388 176.117 -0.159 0.000 1.100 192 I CA 0.727 61.867 61.300 -0.266 0.000 1.374 192 I CB -0.885 36.916 38.000 -0.332 0.000 1.057 192 I HN 0.056 nan 8.210 nan 0.000 0.413 193 L N 0.194 121.302 121.223 -0.191 0.000 2.549 193 L HA -0.158 4.182 4.340 -0.000 0.000 0.229 193 L C 1.798 178.636 176.870 -0.052 0.000 1.158 193 L CA 0.811 55.561 54.840 -0.150 0.000 0.842 193 L CB -0.719 41.200 42.059 -0.233 0.000 0.952 193 L HN 0.371 nan 8.230 nan 0.000 0.452 194 N N -0.797 117.872 118.700 -0.053 0.000 2.416 194 N HA -0.114 4.626 4.740 -0.000 0.000 0.177 194 N C 1.608 177.112 175.510 -0.011 0.000 1.036 194 N CA 0.328 53.367 53.050 -0.019 0.000 0.901 194 N CB 0.222 38.697 38.487 -0.021 0.000 0.976 194 N HN 0.422 nan 8.380 nan 0.000 0.444 195 Q N -0.342 119.445 119.800 -0.021 0.000 2.302 195 Q HA 0.034 4.373 4.340 -0.000 0.000 0.202 195 Q C -0.577 175.432 176.000 0.015 0.000 0.936 195 Q CA 0.607 56.407 55.803 -0.004 0.000 0.886 195 Q CB 0.642 29.372 28.738 -0.013 0.000 0.986 195 Q HN 0.089 nan 8.270 nan 0.000 0.487 196 D N -1.343 119.068 120.400 0.018 0.000 2.312 196 D HA 0.209 4.849 4.640 -0.000 0.000 0.229 196 D C -0.518 175.821 176.300 0.065 0.000 1.337 196 D CA -0.145 53.884 54.000 0.049 0.000 0.964 196 D CB 0.771 41.607 40.800 0.059 0.000 1.456 196 D HN 0.012 nan 8.370 nan 0.000 0.547 197 A N 3.542 126.421 122.820 0.100 0.000 2.248 197 A HA -0.051 4.269 4.320 -0.000 0.000 0.210 197 A C 1.340 179.146 177.584 0.370 0.000 1.174 197 A CA 0.876 53.021 52.037 0.179 0.000 0.750 197 A CB -0.003 19.095 19.000 0.164 0.000 0.780 197 A HN 0.459 nan 8.150 nan 0.000 0.478 198 K N -0.211 120.358 120.400 0.281 0.000 2.413 198 K HA 0.078 4.398 4.320 -0.000 0.000 0.204 198 K C 0.055 176.841 176.600 0.310 0.000 1.041 198 K CA -0.431 56.054 56.287 0.331 0.000 1.082 198 K CB 0.219 32.831 32.500 0.186 0.000 0.871 198 K HN 0.282 nan 8.250 nan 0.000 0.535 199 N N 1.635 120.464 118.700 0.214 0.000 2.394 199 N HA -0.141 4.599 4.740 -0.000 0.000 0.277 199 N C 0.521 176.116 175.510 0.142 0.000 1.346 199 N CA 0.486 53.617 53.050 0.136 0.000 0.910 199 N CB 0.143 38.657 38.487 0.046 0.000 1.201 199 N HN 0.191 nan 8.380 nan 0.000 0.488 200 Y N 4.583 124.875 120.300 -0.013 0.000 2.207 200 Y HA -0.261 4.289 4.550 -0.000 0.000 0.287 200 Y C 2.081 177.820 175.900 -0.268 0.000 1.156 200 Y CA 1.749 59.791 58.100 -0.097 0.000 1.182 200 Y CB 0.033 38.366 38.460 -0.212 0.000 0.979 200 Y HN 0.713 nan 8.280 nan 0.000 0.521 201 H N -1.309 117.623 119.070 -0.230 0.000 2.353 201 H HA -0.143 4.412 4.556 -0.000 0.000 0.300 201 H C 2.329 177.007 175.328 -1.084 0.000 1.090 201 H CA 1.253 56.855 56.048 -0.742 0.000 1.327 201 H CB -0.617 28.421 29.762 -1.207 0.000 1.383 201 H HN 0.487 nan 8.280 nan 0.000 0.508 202 A N 0.818 123.179 122.820 -0.765 0.000 1.873 202 A HA -0.165 4.155 4.320 -0.000 0.000 0.215 202 A C 2.277 179.581 177.584 -0.467 0.000 1.186 202 A CA 1.225 52.837 52.037 -0.708 0.000 0.616 202 A CB -1.157 17.565 19.000 -0.463 0.000 0.823 202 A HN 0.429 nan 8.150 nan 0.000 0.442 203 W N -0.335 120.794 121.300 -0.285 0.000 2.388 203 W HA -0.121 4.539 4.660 -0.000 0.000 0.294 203 W C 2.630 178.973 176.519 -0.293 0.000 1.212 203 W CA 1.389 58.575 57.345 -0.263 0.000 1.271 203 W CB -0.151 29.111 29.460 -0.330 0.000 1.126 203 W HN 0.525 nan 8.180 nan 0.000 0.535 204 Q N -0.435 119.280 119.800 -0.141 0.000 2.084 204 Q HA -0.292 4.048 4.340 -0.000 0.000 0.202 204 Q C 2.079 178.089 176.000 0.016 0.000 0.978 204 Q CA 2.083 57.820 55.803 -0.109 0.000 0.844 204 Q CB -0.389 28.288 28.738 -0.101 0.000 0.898 204 Q HN 0.397 nan 8.270 nan 0.000 0.426 205 H N -0.092 118.912 119.070 -0.110 0.000 2.357 205 H HA -0.018 4.538 4.556 -0.000 0.000 0.301 205 H C 2.072 177.510 175.328 0.184 0.000 1.082 205 H CA 1.858 57.957 56.048 0.085 0.000 1.342 205 H CB 0.121 29.930 29.762 0.078 0.000 1.389 205 H HN 0.140 nan 8.280 nan 0.000 0.511 206 R N 0.061 120.610 120.500 0.081 0.000 2.081 206 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 206 R C 2.233 178.539 176.300 0.009 0.000 1.131 206 R CA 1.859 57.971 56.100 0.021 0.000 0.960 206 R CB 0.012 30.286 30.300 -0.043 0.000 0.856 206 R HN 0.518 nan 8.270 nan 0.000 0.436 207 Q N -1.122 118.665 119.800 -0.021 0.000 2.119 207 Q HA -0.210 4.130 4.340 -0.000 0.000 0.201 207 Q C 1.678 177.715 176.000 0.062 0.000 0.972 207 Q CA 1.505 57.243 55.803 -0.109 0.000 0.847 207 Q CB -0.201 28.225 28.738 -0.520 0.000 0.903 207 Q HN 0.463 nan 8.270 nan 0.000 0.433 208 W N 0.896 122.151 121.300 -0.075 0.000 2.355 208 W HA -0.211 4.449 4.660 -0.000 0.000 0.309 208 W C 1.796 178.297 176.519 -0.029 0.000 1.206 208 W CA 1.367 58.689 57.345 -0.038 0.000 1.284 208 W CB -0.423 28.993 29.460 -0.073 0.000 1.145 208 W HN -0.183 nan 8.180 nan 0.000 0.502 209 V N 1.564 121.340 119.914 -0.229 0.000 2.255 209 V HA -0.355 3.765 4.120 -0.000 0.000 0.247 209 V C 2.339 178.247 176.094 -0.310 0.000 1.051 209 V CA 2.373 64.435 62.300 -0.397 0.000 1.018 209 V CB -1.087 30.627 31.823 -0.183 0.000 0.641 209 V HN 0.239 nan 8.190 nan 0.000 0.445 210 I N -0.409 119.990 120.570 -0.285 0.000 2.194 210 I HA -0.354 3.816 4.170 -0.000 0.000 0.246 210 I C 2.657 178.360 176.117 -0.690 0.000 1.093 210 I CA 2.041 63.045 61.300 -0.493 0.000 1.355 210 I CB -0.334 37.371 38.000 -0.492 0.000 1.046 210 I HN 0.372 nan 8.210 nan 0.000 0.413 211 Q N 0.790 120.339 119.800 -0.417 0.000 2.046 211 Q HA -0.259 4.081 4.340 -0.000 0.000 0.200 211 Q C 2.061 177.918 176.000 -0.238 0.000 0.975 211 Q CA 1.686 57.377 55.803 -0.188 0.000 0.836 211 Q CB -0.007 28.791 28.738 0.100 0.000 0.896 211 Q HN 0.284 nan 8.270 nan 0.000 0.428 212 E N -0.713 119.208 120.200 -0.464 0.000 2.110 212 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 212 E C 0.312 176.451 176.600 -0.768 0.000 0.988 212 E CA 1.212 57.202 56.400 -0.683 0.000 0.804 212 E CB 0.001 28.982 29.700 -1.199 0.000 0.745 212 E HN 0.435 nan 8.360 nan 0.000 0.458 213 F N 0.226 119.952 119.950 -0.374 0.000 2.668 213 F HA 0.289 4.816 4.527 -0.000 0.000 0.301 213 F C -0.078 175.595 175.800 -0.211 0.000 1.106 213 F CA -0.066 57.783 58.000 -0.252 0.000 1.289 213 F CB -0.090 38.757 39.000 -0.254 0.000 1.006 213 F HN -0.118 nan 8.300 nan 0.000 0.535 214 R N 0.570 120.992 120.500 -0.131 0.000 3.092 214 R HA -0.228 4.112 4.340 -0.000 0.000 0.245 214 R C -1.625 174.559 176.300 -0.194 0.000 0.881 214 R CA 0.594 56.623 56.100 -0.118 0.000 0.614 214 R CB -2.623 27.753 30.300 0.127 0.000 1.128 214 R HN 0.518 nan 8.270 nan 0.000 0.483 215 L N 1.187 122.139 121.223 -0.450 0.000 2.956 215 L HA 0.298 4.638 4.340 -0.000 0.000 0.232 215 L C 0.560 177.245 176.870 -0.308 0.000 1.291 215 L CA -0.679 53.993 54.840 -0.279 0.000 1.122 215 L CB -0.215 41.710 42.059 -0.224 0.000 1.461 215 L HN 0.418 nan 8.230 nan 0.000 0.470 216 W N -0.686 120.595 121.300 -0.031 0.000 2.576 216 W HA -0.021 4.639 4.660 -0.000 0.000 0.270 216 W C 1.838 178.336 176.519 -0.035 0.000 1.255 216 W CA -0.181 57.136 57.345 -0.046 0.000 1.314 216 W CB -0.078 29.328 29.460 -0.090 0.000 1.101 216 W HN 0.309 nan 8.180 nan 0.000 0.595 217 D N 0.838 121.339 120.400 0.167 0.000 2.200 217 D HA -0.236 4.404 4.640 -0.000 0.000 0.192 217 D C 1.104 177.444 176.300 0.066 0.000 1.008 217 D CA 1.717 55.773 54.000 0.092 0.000 0.872 217 D CB -0.492 40.339 40.800 0.052 0.000 0.923 217 D HN 0.265 nan 8.370 nan 0.000 0.447 218 N N -0.902 117.832 118.700 0.056 0.000 2.184 218 N HA 0.017 4.757 4.740 -0.000 0.000 0.206 218 N C 1.093 176.660 175.510 0.096 0.000 1.151 218 N CA -0.045 53.039 53.050 0.057 0.000 0.878 218 N CB 0.628 39.134 38.487 0.032 0.000 1.014 218 N HN 0.000 nan 8.380 nan 0.000 0.512 219 E N 0.890 121.160 120.200 0.117 0.000 2.077 219 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 219 E C 1.552 178.267 176.600 0.192 0.000 0.989 219 E CA 0.716 57.227 56.400 0.186 0.000 0.800 219 E CB -0.168 29.660 29.700 0.214 0.000 0.746 219 E HN 0.207 nan 8.360 nan 0.000 0.452 220 L N 0.825 122.117 121.223 0.115 0.000 2.191 220 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 220 L C 2.261 179.134 176.870 0.005 0.000 1.103 220 L CA 1.864 56.725 54.840 0.035 0.000 0.769 220 L CB -0.459 41.587 42.059 -0.022 0.000 0.908 220 L HN 0.269 nan 8.230 nan 0.000 0.438 221 Q N -2.140 117.688 119.800 0.047 0.000 2.137 221 Q HA -0.240 4.100 4.340 -0.000 0.000 0.198 221 Q C 2.204 178.246 176.000 0.070 0.000 0.960 221 Q CA 1.332 57.157 55.803 0.035 0.000 0.847 221 Q CB -0.293 28.474 28.738 0.048 0.000 0.915 221 Q HN 0.612 nan 8.270 nan 0.000 0.448 222 Y N 0.588 120.893 120.300 0.009 0.000 2.181 222 Y HA -0.214 4.336 4.550 -0.000 0.000 0.288 222 Y C 1.953 177.870 175.900 0.029 0.000 1.146 222 Y CA 1.390 59.506 58.100 0.026 0.000 1.164 222 Y CB -0.349 38.139 38.460 0.048 0.000 0.982 222 Y HN -0.071 nan 8.280 nan 0.000 0.515 223 V N 0.549 120.456 119.914 -0.011 0.000 2.295 223 V HA -0.304 3.816 4.120 -0.000 0.000 0.246 223 V C 2.093 178.064 176.094 -0.205 0.000 1.049 223 V CA 2.287 64.509 62.300 -0.129 0.000 1.024 223 V CB -0.653 31.126 31.823 -0.072 0.000 0.648 223 V HN 0.379 nan 8.190 nan 0.000 0.447 224 D N -0.693 119.617 120.400 -0.150 0.000 2.149 224 D HA -0.205 4.434 4.640 -0.000 0.000 0.198 224 D C 2.169 178.408 176.300 -0.102 0.000 0.990 224 D CA 1.359 55.291 54.000 -0.114 0.000 0.839 224 D CB -0.201 40.550 40.800 -0.080 0.000 0.948 224 D HN 0.523 nan 8.370 nan 0.000 0.460 225 Q N 0.285 120.010 119.800 -0.125 0.000 2.079 225 Q HA -0.097 4.243 4.340 -0.000 0.000 0.200 225 Q C 2.402 178.304 176.000 -0.163 0.000 0.974 225 Q CA 0.697 56.428 55.803 -0.120 0.000 0.840 225 Q CB -0.092 28.581 28.738 -0.108 0.000 0.898 225 Q HN 0.300 nan 8.270 nan 0.000 0.430 226 L N 0.521 121.583 121.223 -0.268 0.000 2.093 226 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 226 L C 2.462 179.238 176.870 -0.157 0.000 1.085 226 L CA 0.595 55.299 54.840 -0.228 0.000 0.755 226 L CB -0.270 41.616 42.059 -0.289 0.000 0.904 226 L HN 0.298 nan 8.230 nan 0.000 0.435 227 L N -0.563 120.543 121.223 -0.195 0.000 2.275 227 L HA -0.205 4.135 4.340 -0.000 0.000 0.215 227 L C 2.699 179.509 176.870 -0.101 0.000 1.119 227 L CA 0.841 55.563 54.840 -0.197 0.000 0.790 227 L CB -0.338 41.529 42.059 -0.319 0.000 0.919 227 L HN 0.096 nan 8.230 nan 0.000 0.443 228 K N -0.693 119.659 120.400 -0.079 0.000 2.167 228 K HA -0.062 4.258 4.320 -0.000 0.000 0.203 228 K C 1.796 178.379 176.600 -0.029 0.000 1.052 228 K CA 0.723 56.984 56.287 -0.044 0.000 0.956 228 K CB -0.133 32.346 32.500 -0.035 0.000 0.735 228 K HN 0.498 nan 8.250 nan 0.000 0.451 229 E N 0.127 120.304 120.200 -0.038 0.000 2.152 229 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 229 E C 0.104 176.704 176.600 0.000 0.000 0.983 229 E CA 1.122 57.511 56.400 -0.018 0.000 0.818 229 E CB 0.205 29.890 29.700 -0.025 0.000 0.758 229 E HN 0.265 nan 8.360 nan 0.000 0.467 230 D N -0.679 119.721 120.400 -0.000 0.000 2.362 230 D HA -0.029 4.611 4.640 -0.000 0.000 0.232 230 D C -0.100 176.226 176.300 0.044 0.000 1.329 230 D CA -0.178 53.840 54.000 0.029 0.000 0.944 230 D CB 1.034 41.859 40.800 0.041 0.000 1.471 230 D HN -0.122 nan 8.370 nan 0.000 0.533 231 V N 4.476 124.431 119.914 0.067 0.000 3.241 231 V HA -0.003 4.117 4.120 -0.000 0.000 0.269 231 V C 1.607 177.865 176.094 0.273 0.000 1.151 231 V CA 1.470 63.858 62.300 0.146 0.000 1.158 231 V CB -0.370 31.533 31.823 0.133 0.000 0.764 231 V HN 0.465 nan 8.190 nan 0.000 0.508 232 R N 0.268 120.869 120.500 0.168 0.000 2.334 232 R HA 0.128 4.468 4.340 -0.000 0.000 0.216 232 R C 0.732 177.119 176.300 0.146 0.000 0.905 232 R CA -0.171 56.017 56.100 0.146 0.000 1.064 232 R CB -0.130 30.228 30.300 0.096 0.000 1.046 232 R HN 0.389 nan 8.270 nan 0.000 0.508 233 N N 1.789 120.578 118.700 0.148 0.000 2.400 233 N HA -0.072 4.668 4.740 -0.000 0.000 0.267 233 N C 0.457 176.050 175.510 0.138 0.000 1.208 233 N CA 0.276 53.389 53.050 0.105 0.000 0.951 233 N CB 0.607 39.132 38.487 0.063 0.000 1.227 233 N HN 0.031 nan 8.380 nan 0.000 0.488 234 N N 1.933 120.689 118.700 0.094 0.000 2.272 234 N HA -0.102 4.638 4.740 -0.000 0.000 0.185 234 N C 1.102 176.587 175.510 -0.041 0.000 1.014 234 N CA 1.235 54.330 53.050 0.075 0.000 0.870 234 N CB 0.254 38.749 38.487 0.013 0.000 0.975 234 N HN 0.383 nan 8.380 nan 0.000 0.433 235 S N -1.031 114.548 115.700 -0.201 0.000 2.383 235 S HA -0.059 4.411 4.470 -0.000 0.000 0.227 235 S C 1.952 176.076 174.600 -0.793 0.000 1.026 235 S CA 0.928 58.768 58.200 -0.601 0.000 0.981 235 S CB -0.187 62.485 63.200 -0.880 0.000 0.818 235 S HN 0.182 nan 8.310 nan 0.000 0.472 236 V N -0.099 119.503 119.914 -0.519 0.000 2.427 236 V HA -0.136 3.984 4.120 -0.000 0.000 0.248 236 V C 1.845 177.728 176.094 -0.351 0.000 1.051 236 V CA 1.278 63.301 62.300 -0.462 0.000 1.048 236 V CB -0.795 30.848 31.823 -0.300 0.000 0.666 236 V HN 0.566 nan 8.190 nan 0.000 0.456 237 W N 0.565 121.725 121.300 -0.234 0.000 2.363 237 W HA -0.145 4.515 4.660 -0.000 0.000 0.296 237 W C 2.502 178.949 176.519 -0.120 0.000 1.212 237 W CA 1.674 58.891 57.345 -0.214 0.000 1.260 237 W CB -0.520 28.833 29.460 -0.178 0.000 1.131 237 W HN 0.302 nan 8.180 nan 0.000 0.530 238 N N 0.138 118.877 118.700 0.064 0.000 2.188 238 N HA -0.238 4.502 4.740 -0.000 0.000 0.184 238 N C 1.733 177.303 175.510 0.101 0.000 1.018 238 N CA 1.657 54.746 53.050 0.065 0.000 0.858 238 N CB -0.314 38.119 38.487 -0.090 0.000 0.989 238 N HN 0.017 nan 8.380 nan 0.000 0.426 239 Q N 0.771 120.524 119.800 -0.078 0.000 2.084 239 Q HA -0.062 4.278 4.340 -0.000 0.000 0.202 239 Q C 2.093 178.240 176.000 0.244 0.000 0.978 239 Q CA 1.418 57.268 55.803 0.077 0.000 0.844 239 Q CB -0.238 28.464 28.738 -0.060 0.000 0.898 239 Q HN 0.319 nan 8.270 nan 0.000 0.426 240 R N -0.979 119.575 120.500 0.090 0.000 2.083 240 R HA -0.207 4.133 4.340 -0.000 0.000 0.237 240 R C 2.345 178.813 176.300 0.280 0.000 1.137 240 R CA 1.676 57.818 56.100 0.070 0.000 0.951 240 R CB -0.484 29.699 30.300 -0.194 0.000 0.851 240 R HN 0.512 nan 8.270 nan 0.000 0.434 241 H N -0.337 118.953 119.070 0.367 0.000 2.423 241 H HA -0.167 4.389 4.556 -0.000 0.000 0.297 241 H C 1.787 177.352 175.328 0.396 0.000 1.075 241 H CA 1.695 58.057 56.048 0.524 0.000 1.342 241 H CB -0.189 29.884 29.762 0.519 0.000 1.395 241 H HN 0.229 nan 8.280 nan 0.000 0.530 242 F N 1.137 121.286 119.950 0.332 0.000 2.075 242 F HA -0.188 4.339 4.527 -0.000 0.000 0.297 242 F C 2.349 178.282 175.800 0.222 0.000 1.113 242 F CA 1.492 59.662 58.000 0.282 0.000 1.218 242 F CB -0.851 38.311 39.000 0.269 0.000 0.984 242 F HN -0.047 nan 8.300 nan 0.000 0.472 243 V N 1.202 121.192 119.914 0.126 0.000 2.237 243 V HA -0.332 3.788 4.120 -0.000 0.000 0.245 243 V C 2.541 178.488 176.094 -0.244 0.000 1.046 243 V CA 2.361 64.657 62.300 -0.007 0.000 1.007 243 V CB -0.752 31.161 31.823 0.149 0.000 0.638 243 V HN 0.392 nan 8.190 nan 0.000 0.445 244 I N 1.197 121.655 120.570 -0.187 0.000 2.127 244 I HA -0.263 3.907 4.170 -0.000 0.000 0.241 244 I C 2.639 178.473 176.117 -0.471 0.000 1.075 244 I CA 2.081 63.160 61.300 -0.368 0.000 1.334 244 I CB -0.601 37.127 38.000 -0.453 0.000 1.040 244 I HN 0.502 nan 8.210 nan 0.000 0.405 245 S N 0.247 115.728 115.700 -0.365 0.000 2.469 245 S HA -0.094 4.376 4.470 -0.000 0.000 0.238 245 S C 1.485 175.891 174.600 -0.323 0.000 0.998 245 S CA 0.907 58.945 58.200 -0.271 0.000 0.957 245 S CB -0.394 62.728 63.200 -0.130 0.000 0.764 245 S HN 0.443 nan 8.310 nan 0.000 0.514 246 N N 1.065 119.453 118.700 -0.521 0.000 2.236 246 N HA 0.122 4.862 4.740 -0.000 0.000 0.196 246 N C 1.117 176.066 175.510 -0.934 0.000 1.114 246 N CA 1.081 53.666 53.050 -0.774 0.000 0.859 246 N CB 0.819 38.556 38.487 -1.249 0.000 0.982 246 N HN 0.818 nan 8.380 nan 0.000 0.493 247 T N -3.055 111.085 114.554 -0.691 0.000 3.257 247 T HA -0.008 4.342 4.350 -0.000 0.000 0.176 247 T C 1.923 176.401 174.700 -0.370 0.000 0.892 247 T CA 0.867 62.628 62.100 -0.564 0.000 1.147 247 T CB -0.641 67.940 68.868 -0.479 0.000 1.840 247 T HN 0.004 nan 8.240 nan 0.000 0.375 248 T N -0.318 114.040 114.554 -0.328 0.000 2.904 248 T HA 0.426 4.776 4.350 -0.000 0.000 0.267 248 T C 1.499 176.039 174.700 -0.267 0.000 1.059 248 T CA 1.042 62.984 62.100 -0.264 0.000 1.137 248 T CB -1.282 67.438 68.868 -0.246 0.000 0.879 248 T HN 1.730 nan 8.240 nan 0.000 0.467 249 G N 0.229 108.816 108.800 -0.355 0.000 2.757 249 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.638 249 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.638 249 G C -0.213 174.454 174.900 -0.389 0.000 1.344 249 G CA -0.139 44.785 45.100 -0.294 0.000 0.855 249 G HN 0.352 nan 8.290 nan 0.000 0.537 250 Y N 0.480 120.723 120.300 -0.094 0.000 2.467 250 Y HA 0.240 4.789 4.550 -0.000 0.000 0.250 250 Y C 2.803 178.681 175.900 -0.037 0.000 1.155 250 Y CA 0.999 59.057 58.100 -0.069 0.000 1.249 250 Y CB 0.641 39.057 38.460 -0.072 0.000 1.146 250 Y HN 0.722 nan 8.280 nan 0.000 0.524 251 S N -1.136 114.611 115.700 0.077 0.000 2.474 251 S HA -0.133 4.337 4.470 -0.000 0.000 0.235 251 S C 0.636 175.253 174.600 0.030 0.000 0.997 251 S CA 0.627 58.860 58.200 0.055 0.000 0.949 251 S CB -0.267 62.950 63.200 0.028 0.000 0.766 251 S HN 0.281 nan 8.310 nan 0.000 0.517 252 D N 1.972 122.370 120.400 -0.002 0.000 2.344 252 D HA 0.179 4.819 4.640 -0.000 0.000 0.253 252 D C 1.130 177.436 176.300 0.011 0.000 1.255 252 D CA -0.285 53.707 54.000 -0.013 0.000 0.894 252 D CB 0.450 41.220 40.800 -0.049 0.000 1.067 252 D HN 0.141 nan 8.370 nan 0.000 0.492 253 R N 3.005 123.521 120.500 0.028 0.000 2.185 253 R HA -0.223 4.117 4.340 -0.000 0.000 0.247 253 R C 1.716 178.035 176.300 0.031 0.000 1.159 253 R CA 1.449 57.576 56.100 0.045 0.000 0.988 253 R CB -0.256 30.073 30.300 0.048 0.000 0.871 253 R HN 0.489 nan 8.270 nan 0.000 0.458 254 A N 0.594 123.420 122.820 0.011 0.000 1.930 254 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 254 A C 2.386 179.969 177.584 -0.003 0.000 1.175 254 A CA 1.156 53.194 52.037 0.002 0.000 0.627 254 A CB -0.258 18.736 19.000 -0.011 0.000 0.815 254 A HN 0.108 nan 8.150 nan 0.000 0.443 255 V N -0.320 119.582 119.914 -0.019 0.000 2.323 255 V HA -0.183 3.937 4.120 -0.000 0.000 0.244 255 V C 2.449 178.557 176.094 0.024 0.000 1.041 255 V CA 1.718 63.993 62.300 -0.041 0.000 1.025 255 V CB -0.809 30.941 31.823 -0.123 0.000 0.656 255 V HN 0.556 nan 8.190 nan 0.000 0.451 256 L N 0.856 122.118 121.223 0.066 0.000 2.012 256 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 256 L C 2.635 179.545 176.870 0.067 0.000 1.073 256 L CA 2.570 57.482 54.840 0.119 0.000 0.748 256 L CB -0.828 41.290 42.059 0.098 0.000 0.891 256 L HN 0.384 nan 8.230 nan 0.000 0.431 257 E N -0.425 119.801 120.200 0.043 0.000 2.077 257 E HA -0.265 4.085 4.350 -0.000 0.000 0.193 257 E C 2.512 179.140 176.600 0.045 0.000 0.989 257 E CA 1.372 57.791 56.400 0.031 0.000 0.800 257 E CB -0.397 29.320 29.700 0.029 0.000 0.746 257 E HN 0.618 nan 8.360 nan 0.000 0.452 258 R N -0.185 120.343 120.500 0.047 0.000 2.083 258 R HA -0.154 4.186 4.340 -0.000 0.000 0.237 258 R C 2.398 178.767 176.300 0.114 0.000 1.137 258 R CA 1.882 58.015 56.100 0.055 0.000 0.951 258 R CB -0.250 30.058 30.300 0.014 0.000 0.851 258 R HN 0.265 nan 8.270 nan 0.000 0.434 259 E N 0.133 120.419 120.200 0.143 0.000 2.047 259 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 259 E C 2.102 178.871 176.600 0.282 0.000 0.987 259 E CA 1.098 57.661 56.400 0.272 0.000 0.799 259 E CB -0.265 29.657 29.700 0.370 0.000 0.752 259 E HN 0.191 nan 8.360 nan 0.000 0.449 260 V N 1.336 121.330 119.914 0.134 0.000 2.490 260 V HA -0.249 3.871 4.120 -0.000 0.000 0.250 260 V C 2.483 178.600 176.094 0.039 0.000 1.061 260 V CA 1.747 64.072 62.300 0.042 0.000 1.064 260 V CB -0.401 31.387 31.823 -0.060 0.000 0.670 260 V HN 0.185 nan 8.190 nan 0.000 0.461 261 Q N -0.753 119.087 119.800 0.068 0.000 2.083 261 Q HA -0.188 4.152 4.340 -0.000 0.000 0.198 261 Q C 2.034 178.086 176.000 0.087 0.000 0.969 261 Q CA 1.784 57.615 55.803 0.047 0.000 0.838 261 Q CB -0.541 28.228 28.738 0.051 0.000 0.900 261 Q HN 0.727 nan 8.270 nan 0.000 0.436 262 Y N 0.131 120.452 120.300 0.035 0.000 2.181 262 Y HA -0.207 4.343 4.550 -0.000 0.000 0.288 262 Y C 1.999 177.946 175.900 0.079 0.000 1.146 262 Y CA 2.216 60.345 58.100 0.048 0.000 1.164 262 Y CB -0.432 38.068 38.460 0.066 0.000 0.982 262 Y HN 0.122 nan 8.280 nan 0.000 0.515 263 T N 1.135 115.802 114.554 0.188 0.000 2.777 263 T HA -0.152 4.198 4.350 -0.000 0.000 0.266 263 T C 2.017 176.619 174.700 -0.164 0.000 1.040 263 T CA 1.639 63.797 62.100 0.096 0.000 1.141 263 T CB -0.532 68.465 68.868 0.215 0.000 0.868 263 T HN 0.311 nan 8.240 nan 0.000 0.444 264 L N 0.875 121.993 121.223 -0.176 0.000 2.191 264 L HA -0.089 4.250 4.340 -0.000 0.000 0.212 264 L C 2.804 179.545 176.870 -0.215 0.000 1.103 264 L CA 0.976 55.663 54.840 -0.255 0.000 0.769 264 L CB -0.455 41.482 42.059 -0.203 0.000 0.908 264 L HN 0.181 nan 8.230 nan 0.000 0.438 265 E N -0.374 119.720 120.200 -0.177 0.000 2.072 265 E HA -0.153 4.197 4.350 -0.000 0.000 0.190 265 E C 2.263 178.759 176.600 -0.173 0.000 0.982 265 E CA 1.039 57.341 56.400 -0.163 0.000 0.803 265 E CB -0.121 29.485 29.700 -0.157 0.000 0.755 265 E HN 0.392 nan 8.360 nan 0.000 0.453 266 M N 0.196 119.662 119.600 -0.223 0.000 2.175 266 M HA -0.020 4.460 4.480 -0.000 0.000 0.264 266 M C 2.435 178.673 176.300 -0.103 0.000 1.063 266 M CA 0.900 56.113 55.300 -0.146 0.000 1.119 266 M CB -0.777 31.787 32.600 -0.060 0.000 1.377 266 M HN 0.066 nan 8.290 nan 0.000 0.415 267 I N 0.687 121.137 120.570 -0.199 0.000 2.286 267 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 267 I C 2.870 178.968 176.117 -0.030 0.000 1.115 267 I CA 1.668 62.841 61.300 -0.211 0.000 1.392 267 I CB -0.682 37.009 38.000 -0.514 0.000 1.065 267 I HN 0.338 nan 8.210 nan 0.000 0.418 268 K N 0.636 120.991 120.400 -0.075 0.000 2.211 268 K HA -0.121 4.199 4.320 -0.000 0.000 0.203 268 K C 1.806 178.500 176.600 0.157 0.000 1.050 268 K CA 1.221 57.512 56.287 0.007 0.000 0.945 268 K CB -0.859 31.566 32.500 -0.126 0.000 0.732 268 K HN 0.158 nan 8.250 nan 0.000 0.451 269 L N -0.545 120.715 121.223 0.063 0.000 2.131 269 L HA 0.119 4.459 4.340 -0.000 0.000 0.206 269 L C 0.403 177.325 176.870 0.088 0.000 1.087 269 L CA 1.001 55.880 54.840 0.065 0.000 0.767 269 L CB 0.682 42.752 42.059 0.019 0.000 0.917 269 L HN 0.144 nan 8.230 nan 0.000 0.441 270 V N 0.737 120.710 119.914 0.099 0.000 2.658 270 V HA 0.201 4.321 4.120 -0.000 0.000 0.259 270 V C -1.599 174.602 176.094 0.178 0.000 0.933 270 V CA -0.774 61.603 62.300 0.127 0.000 0.871 270 V CB 1.421 33.308 31.823 0.106 0.000 1.062 270 V HN 0.013 nan 8.190 nan 0.000 0.479 271 P HA -0.174 nan 4.420 nan 0.000 0.218 271 P C 0.523 178.114 177.300 0.484 0.000 1.148 271 P CA 1.205 64.531 63.100 0.377 0.000 0.822 271 P CB 0.314 32.231 31.700 0.361 0.000 0.784 272 H N 0.472 119.723 119.070 0.300 0.000 2.882 272 H HA 0.379 4.935 4.556 -0.000 0.000 0.258 272 H C -0.539 174.960 175.328 0.285 0.000 1.579 272 H CA -0.431 55.839 56.048 0.370 0.000 1.340 272 H CB -1.020 28.892 29.762 0.250 0.000 1.645 272 H HN -0.107 nan 8.280 nan 0.000 0.541 273 N N 3.061 121.788 118.700 0.046 0.000 2.594 273 N HA 0.001 4.741 4.740 -0.000 0.000 0.280 273 N C 0.492 175.738 175.510 -0.441 0.000 1.156 273 N CA -0.340 52.620 53.050 -0.151 0.000 0.831 273 N CB 0.975 39.426 38.487 -0.060 0.000 1.379 273 N HN 0.673 nan 8.380 nan 0.000 0.536 274 E N 1.223 120.929 120.200 -0.822 0.000 2.118 274 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 274 E C 0.778 177.118 176.600 -0.434 0.000 0.992 274 E CA 1.257 57.124 56.400 -0.887 0.000 0.804 274 E CB 0.386 29.708 29.700 -0.631 0.000 0.741 274 E HN 0.584 nan 8.360 nan 0.000 0.458 275 S N 0.329 115.785 115.700 -0.406 0.000 2.353 275 S HA -0.225 4.245 4.470 -0.000 0.000 0.222 275 S C 2.045 176.100 174.600 -0.907 0.000 1.035 275 S CA 1.223 59.117 58.200 -0.511 0.000 1.025 275 S CB -0.310 62.621 63.200 -0.449 0.000 0.902 275 S HN 0.468 nan 8.310 nan 0.000 0.440 276 A N 0.430 122.590 122.820 -1.101 0.000 1.877 276 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 276 A C 1.875 179.028 177.584 -0.718 0.000 1.186 276 A CA 1.430 52.665 52.037 -1.336 0.000 0.620 276 A CB -1.098 17.354 19.000 -0.913 0.000 0.822 276 A HN 0.675 nan 8.150 nan 0.000 0.443 277 W N 0.456 121.514 121.300 -0.404 0.000 2.363 277 W HA -0.099 4.561 4.660 -0.000 0.000 0.296 277 W C 2.186 178.656 176.519 -0.080 0.000 1.212 277 W CA 1.071 58.318 57.345 -0.164 0.000 1.260 277 W CB -0.229 29.164 29.460 -0.112 0.000 1.131 277 W HN 0.331 nan 8.180 nan 0.000 0.530 278 N N -0.852 117.857 118.700 0.015 0.000 2.244 278 N HA -0.210 4.530 4.740 -0.000 0.000 0.183 278 N C 1.423 176.939 175.510 0.010 0.000 1.016 278 N CA 1.310 54.364 53.050 0.007 0.000 0.866 278 N CB -0.864 37.590 38.487 -0.055 0.000 0.980 278 N HN 0.232 nan 8.380 nan 0.000 0.430 279 Y N 1.642 121.833 120.300 -0.183 0.000 2.163 279 Y HA -0.120 4.430 4.550 -0.000 0.000 0.288 279 Y C 2.317 178.198 175.900 -0.032 0.000 1.136 279 Y CA 0.934 58.988 58.100 -0.077 0.000 1.147 279 Y CB -0.599 37.832 38.460 -0.048 0.000 0.987 279 Y HN -0.067 nan 8.280 nan 0.000 0.509 280 L N 1.257 122.473 121.223 -0.012 0.000 1.990 280 L HA -0.232 4.108 4.340 -0.000 0.000 0.213 280 L C 2.452 179.362 176.870 0.067 0.000 1.072 280 L CA 2.433 57.255 54.840 -0.030 0.000 0.755 280 L CB -0.970 41.048 42.059 -0.068 0.000 0.889 280 L HN 0.287 nan 8.230 nan 0.000 0.432 281 K N -1.138 119.387 120.400 0.208 0.000 2.148 281 K HA -0.094 4.226 4.320 -0.000 0.000 0.204 281 K C 1.977 178.531 176.600 -0.078 0.000 1.050 281 K CA 1.134 57.459 56.287 0.063 0.000 0.942 281 K CB -0.509 31.949 32.500 -0.069 0.000 0.724 281 K HN 0.505 nan 8.250 nan 0.000 0.446 282 G N 2.111 110.842 108.800 -0.115 0.000 2.418 282 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 282 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 282 G C 1.448 176.205 174.900 -0.238 0.000 1.158 282 G CA 1.091 46.087 45.100 -0.173 0.000 0.771 282 G HN 0.526 nan 8.290 nan 0.000 0.545 283 I N -2.224 118.118 120.570 -0.380 0.000 3.444 283 I HA 0.302 4.472 4.170 -0.000 0.000 0.287 283 I C 1.725 177.675 176.117 -0.278 0.000 1.302 283 I CA 0.646 61.649 61.300 -0.495 0.000 1.368 283 I CB -0.013 37.492 38.000 -0.824 0.000 1.048 283 I HN 0.108 nan 8.210 nan 0.000 0.487 284 L N 0.442 121.565 121.223 -0.167 0.000 2.766 284 L HA 0.096 4.436 4.340 -0.000 0.000 0.241 284 L C 2.565 179.447 176.870 0.020 0.000 1.080 284 L CA 0.275 55.072 54.840 -0.071 0.000 0.909 284 L CB -0.197 41.799 42.059 -0.106 0.000 1.277 284 L HN 0.220 nan 8.230 nan 0.000 0.510 285 Q N 0.151 119.930 119.800 -0.034 0.000 2.197 285 Q HA -0.234 4.106 4.340 -0.000 0.000 0.207 285 Q C 0.803 176.805 176.000 0.004 0.000 0.984 285 Q CA 2.003 57.790 55.803 -0.028 0.000 0.869 285 Q CB -0.260 28.438 28.738 -0.068 0.000 0.906 285 Q HN 0.338 nan 8.270 nan 0.000 0.426 286 D N 0.483 120.887 120.400 0.006 0.000 2.305 286 D HA -0.036 4.604 4.640 -0.000 0.000 0.206 286 D C 1.774 178.100 176.300 0.042 0.000 0.974 286 D CA 0.592 54.603 54.000 0.019 0.000 0.871 286 D CB 0.085 40.892 40.800 0.012 0.000 0.947 286 D HN 0.395 nan 8.370 nan 0.000 0.516 287 R N 0.368 120.916 120.500 0.080 0.000 2.200 287 R HA 0.237 4.577 4.340 -0.000 0.000 0.208 287 R C 0.800 177.150 176.300 0.082 0.000 1.033 287 R CA 0.675 56.839 56.100 0.106 0.000 1.000 287 R CB -0.098 30.328 30.300 0.209 0.000 0.906 287 R HN 0.019 nan 8.270 nan 0.000 0.462 288 G N 1.624 110.489 108.800 0.108 0.000 3.373 288 G HA2 -0.117 3.842 3.960 -0.000 0.000 0.685 288 G HA3 -0.117 3.842 3.960 -0.000 0.000 0.685 288 G C 0.223 175.208 174.900 0.142 0.000 1.166 288 G CA -0.558 44.582 45.100 0.066 0.000 1.063 288 G HN 0.107 nan 8.290 nan 0.000 0.481 289 L N 1.495 122.803 121.223 0.142 0.000 2.127 289 L HA -0.144 4.196 4.340 -0.000 0.000 0.211 289 L C 3.035 180.024 176.870 0.199 0.000 1.089 289 L CA 2.208 57.178 54.840 0.216 0.000 0.757 289 L CB -0.378 41.726 42.059 0.075 0.000 0.899 289 L HN 0.856 nan 8.230 nan 0.000 0.434 290 S N -0.631 115.115 115.700 0.076 0.000 2.515 290 S HA -0.097 4.373 4.470 -0.000 0.000 0.231 290 S C 1.781 176.362 174.600 -0.033 0.000 0.987 290 S CA 0.245 58.467 58.200 0.037 0.000 0.936 290 S CB -0.271 62.939 63.200 0.016 0.000 0.766 290 S HN 0.397 nan 8.310 nan 0.000 0.528 291 R N -0.028 120.379 120.500 -0.156 0.000 2.328 291 R HA 0.154 4.494 4.340 -0.000 0.000 0.200 291 R C -0.631 175.315 176.300 -0.589 0.000 0.983 291 R CA 0.350 56.217 56.100 -0.388 0.000 1.062 291 R CB -0.109 29.875 30.300 -0.526 0.000 0.956 291 R HN 0.513 nan 8.270 nan 0.000 0.479 292 Y N 0.165 120.483 120.300 0.030 0.000 2.747 292 Y HA 0.239 4.789 4.550 -0.000 0.000 0.362 292 Y C -1.567 174.349 175.900 0.027 0.000 1.026 292 Y CA -2.834 55.284 58.100 0.030 0.000 1.135 292 Y CB 0.836 39.320 38.460 0.040 0.000 1.175 292 Y HN -0.039 nan 8.280 nan 0.000 0.643 293 P HA -0.227 nan 4.420 nan 0.000 0.217 293 P C 0.623 177.968 177.300 0.075 0.000 1.151 293 P CA 1.641 64.784 63.100 0.072 0.000 0.849 293 P CB 0.552 32.276 31.700 0.039 0.000 0.787 294 N N -0.493 118.257 118.700 0.083 0.000 2.459 294 N HA -0.071 4.669 4.740 -0.000 0.000 0.181 294 N C 1.795 177.331 175.510 0.044 0.000 1.046 294 N CA 0.395 53.479 53.050 0.056 0.000 0.904 294 N CB -0.776 37.742 38.487 0.051 0.000 0.964 294 N HN 0.162 nan 8.380 nan 0.000 0.444 295 L N 0.890 122.155 121.223 0.070 0.000 2.044 295 L HA 0.009 4.349 4.340 -0.000 0.000 0.205 295 L C 2.006 178.884 176.870 0.014 0.000 1.075 295 L CA 1.050 55.907 54.840 0.028 0.000 0.747 295 L CB -0.863 41.236 42.059 0.065 0.000 0.903 295 L HN 0.022 nan 8.230 nan 0.000 0.435 296 L N 0.156 121.408 121.223 0.048 0.000 2.043 296 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 296 L C 2.204 179.082 176.870 0.012 0.000 1.075 296 L CA 1.888 56.740 54.840 0.021 0.000 0.752 296 L CB -1.218 40.858 42.059 0.029 0.000 0.891 296 L HN 0.418 nan 8.230 nan 0.000 0.432 297 N N -0.702 118.012 118.700 0.023 0.000 2.216 297 N HA -0.149 4.591 4.740 -0.000 0.000 0.183 297 N C 1.791 177.304 175.510 0.005 0.000 1.017 297 N CA 1.236 54.298 53.050 0.020 0.000 0.861 297 N CB -0.170 38.331 38.487 0.025 0.000 0.986 297 N HN 0.588 nan 8.380 nan 0.000 0.428 298 Q N 0.487 120.282 119.800 -0.009 0.000 2.226 298 Q HA 0.002 4.342 4.340 -0.000 0.000 0.204 298 Q C 2.068 178.047 176.000 -0.034 0.000 0.975 298 Q CA 0.732 56.519 55.803 -0.028 0.000 0.866 298 Q CB 0.060 28.770 28.738 -0.047 0.000 0.915 298 Q HN 0.380 nan 8.270 nan 0.000 0.440 299 L N -0.137 121.066 121.223 -0.032 0.000 2.068 299 L HA -0.121 4.218 4.340 -0.000 0.000 0.204 299 L C 2.169 179.046 176.870 0.010 0.000 1.076 299 L CA 0.619 55.451 54.840 -0.014 0.000 0.753 299 L CB -0.298 41.738 42.059 -0.038 0.000 0.910 299 L HN 0.237 nan 8.230 nan 0.000 0.439 300 L N -0.074 121.155 121.223 0.009 0.000 2.261 300 L HA -0.236 4.104 4.340 -0.000 0.000 0.216 300 L C 1.821 178.707 176.870 0.026 0.000 1.114 300 L CA 0.896 55.750 54.840 0.024 0.000 0.777 300 L CB -0.526 41.554 42.059 0.036 0.000 0.910 300 L HN 0.337 nan 8.230 nan 0.000 0.440 301 D N -0.448 119.964 120.400 0.019 0.000 2.289 301 D HA -0.035 4.605 4.640 -0.000 0.000 0.207 301 D C 2.317 178.638 176.300 0.034 0.000 0.966 301 D CA 0.744 54.757 54.000 0.022 0.000 0.868 301 D CB 0.214 41.020 40.800 0.009 0.000 0.943 301 D HN 0.325 nan 8.370 nan 0.000 0.514 302 L N 0.326 121.570 121.223 0.035 0.000 2.209 302 L HA -0.056 4.284 4.340 -0.000 0.000 0.207 302 L C 2.515 179.457 176.870 0.119 0.000 1.094 302 L CA 0.456 55.339 54.840 0.072 0.000 0.790 302 L CB -0.225 41.863 42.059 0.049 0.000 0.932 302 L HN -0.042 nan 8.230 nan 0.000 0.447 303 Q N 0.376 120.220 119.800 0.075 0.000 2.142 303 Q HA -0.269 4.071 4.340 -0.000 0.000 0.213 303 Q C -0.483 175.550 176.000 0.055 0.000 1.004 303 Q CA 2.527 58.362 55.803 0.053 0.000 0.883 303 Q CB -0.794 27.960 28.738 0.027 0.000 0.939 303 Q HN 0.342 nan 8.270 nan 0.000 0.413 304 P HA -0.187 nan 4.420 nan 0.000 0.213 304 P C 1.250 178.579 177.300 0.047 0.000 1.170 304 P CA 2.367 65.494 63.100 0.045 0.000 0.902 304 P CB -0.060 31.668 31.700 0.046 0.000 0.789 305 S N -2.138 113.614 115.700 0.086 0.000 2.431 305 S HA -0.027 4.443 4.470 -0.000 0.000 0.210 305 S C 1.304 175.908 174.600 0.007 0.000 1.013 305 S CA 0.174 58.392 58.200 0.030 0.000 0.920 305 S CB -1.623 61.586 63.200 0.015 0.000 0.882 305 S HN 0.131 nan 8.310 nan 0.000 0.567 306 H N 2.231 121.333 119.070 0.055 0.000 3.068 306 H HA 0.522 5.078 4.556 -0.000 0.000 0.297 306 H C 0.430 175.821 175.328 0.106 0.000 1.135 306 H CA 0.130 56.232 56.048 0.090 0.000 1.207 306 H CB -0.897 28.930 29.762 0.108 0.000 1.307 306 H HN 0.307 nan 8.280 nan 0.000 0.624 307 S N 0.970 116.750 115.700 0.134 0.000 2.593 307 S HA 0.484 4.954 4.470 -0.000 0.000 0.269 307 S C 0.278 174.915 174.600 0.062 0.000 1.334 307 S CA 0.007 58.249 58.200 0.071 0.000 1.015 307 S CB 0.396 63.606 63.200 0.016 0.000 0.912 307 S HN 0.625 nan 8.310 nan 0.000 0.541 308 S N 2.181 117.869 115.700 -0.020 0.000 2.611 308 S HA 0.440 4.910 4.470 -0.000 0.000 0.270 308 S C -2.713 171.743 174.600 -0.239 0.000 1.131 308 S CA -0.870 57.306 58.200 -0.040 0.000 0.826 308 S CB 1.174 64.439 63.200 0.110 0.000 1.095 308 S HN 0.456 nan 8.310 nan 0.000 0.461 309 P HA -0.065 nan 4.420 nan 0.000 0.220 309 P C 1.012 178.018 177.300 -0.490 0.000 1.148 309 P CA 1.191 64.042 63.100 -0.416 0.000 0.803 309 P CB -0.302 31.163 31.700 -0.390 0.000 0.782 310 Y N -0.202 119.862 120.300 -0.394 0.000 2.242 310 Y HA -0.107 4.442 4.550 -0.000 0.000 0.291 310 Y C 2.822 178.127 175.900 -0.993 0.000 1.137 310 Y CA 0.337 58.043 58.100 -0.657 0.000 1.181 310 Y CB -1.005 36.883 38.460 -0.955 0.000 0.989 310 Y HN -0.133 nan 8.280 nan 0.000 0.527 311 L N -0.208 120.414 121.223 -1.002 0.000 2.005 311 L HA -0.210 4.129 4.340 -0.000 0.000 0.207 311 L C 2.103 178.755 176.870 -0.364 0.000 1.072 311 L CA 1.120 55.417 54.840 -0.905 0.000 0.744 311 L CB -0.338 41.438 42.059 -0.472 0.000 0.895 311 L HN 0.186 nan 8.230 nan 0.000 0.433 312 I N 0.605 120.996 120.570 -0.298 0.000 2.208 312 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 312 I C 2.867 178.850 176.117 -0.224 0.000 1.097 312 I CA 1.594 62.756 61.300 -0.230 0.000 1.363 312 I CB -1.953 35.880 38.000 -0.278 0.000 1.051 312 I HN 0.341 nan 8.210 nan 0.000 0.413 313 A N 0.519 123.195 122.820 -0.239 0.000 1.902 313 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 313 A C 2.360 179.933 177.584 -0.018 0.000 1.181 313 A CA 1.299 53.257 52.037 -0.132 0.000 0.623 313 A CB -1.121 17.908 19.000 0.048 0.000 0.818 313 A HN 0.359 nan 8.150 nan 0.000 0.443 314 F N 0.475 120.340 119.950 -0.141 0.000 2.095 314 F HA -0.202 4.324 4.527 -0.000 0.000 0.298 314 F C 2.049 177.789 175.800 -0.100 0.000 1.104 314 F CA 1.821 59.788 58.000 -0.055 0.000 1.232 314 F CB -0.155 38.846 39.000 0.002 0.000 0.987 314 F HN 0.151 nan 8.300 nan 0.000 0.475 315 L N -0.720 120.572 121.223 0.114 0.000 2.012 315 L HA -0.276 4.064 4.340 -0.000 0.000 0.210 315 L C 2.324 179.056 176.870 -0.231 0.000 1.073 315 L CA 1.190 55.955 54.840 -0.126 0.000 0.748 315 L CB -0.986 40.989 42.059 -0.140 0.000 0.891 315 L HN 0.006 nan 8.230 nan 0.000 0.431 316 V N -0.301 119.572 119.914 -0.069 0.000 2.392 316 V HA -0.312 3.808 4.120 -0.000 0.000 0.249 316 V C 2.094 178.198 176.094 0.017 0.000 1.059 316 V CA 1.931 64.251 62.300 0.033 0.000 1.051 316 V CB -0.567 31.249 31.823 -0.011 0.000 0.658 316 V HN 0.459 nan 8.190 nan 0.000 0.455 317 D N -0.263 120.109 120.400 -0.047 0.000 2.178 317 D HA -0.063 4.577 4.640 -0.000 0.000 0.202 317 D C 2.098 178.342 176.300 -0.093 0.000 0.974 317 D CA 1.105 55.057 54.000 -0.079 0.000 0.841 317 D CB -0.020 40.669 40.800 -0.186 0.000 0.953 317 D HN 0.406 nan 8.370 nan 0.000 0.478 318 I N 0.050 120.544 120.570 -0.126 0.000 2.163 318 I HA -0.287 3.883 4.170 -0.000 0.000 0.240 318 I C 2.216 178.301 176.117 -0.053 0.000 1.081 318 I CA 1.010 62.251 61.300 -0.098 0.000 1.353 318 I CB -0.384 37.536 38.000 -0.132 0.000 1.054 318 I HN 0.032 nan 8.210 nan 0.000 0.407 319 Y N 0.636 120.937 120.300 0.003 0.000 2.207 319 Y HA -0.301 4.249 4.550 -0.000 0.000 0.287 319 Y C 2.694 178.553 175.900 -0.070 0.000 1.156 319 Y CA 1.200 59.281 58.100 -0.032 0.000 1.182 319 Y CB -0.201 38.236 38.460 -0.039 0.000 0.979 319 Y HN 0.251 nan 8.280 nan 0.000 0.521 320 E N 0.261 120.515 120.200 0.091 0.000 2.152 320 E HA -0.231 4.119 4.350 -0.000 0.000 0.192 320 E C 1.619 178.214 176.600 -0.007 0.000 0.983 320 E CA 1.052 57.459 56.400 0.012 0.000 0.818 320 E CB -0.052 29.670 29.700 0.037 0.000 0.758 320 E HN 0.358 nan 8.360 nan 0.000 0.467 321 D N 0.162 120.567 120.400 0.007 0.000 2.144 321 D HA -0.153 4.487 4.640 -0.000 0.000 0.199 321 D C 2.000 178.302 176.300 0.003 0.000 0.984 321 D CA 1.109 55.113 54.000 0.007 0.000 0.834 321 D CB 0.008 40.812 40.800 0.007 0.000 0.955 321 D HN 0.216 nan 8.370 nan 0.000 0.465 322 M N -0.371 119.236 119.600 0.012 0.000 2.067 322 M HA -0.143 4.337 4.480 -0.000 0.000 0.260 322 M C 2.432 178.707 176.300 -0.041 0.000 1.069 322 M CA 1.130 56.434 55.300 0.007 0.000 1.117 322 M CB -0.402 32.229 32.600 0.053 0.000 1.334 322 M HN 0.045 nan 8.290 nan 0.000 0.407 323 L N 0.267 121.416 121.223 -0.122 0.000 2.079 323 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 323 L C 3.046 179.848 176.870 -0.114 0.000 1.081 323 L CA 1.785 56.459 54.840 -0.277 0.000 0.752 323 L CB -1.549 40.018 42.059 -0.821 0.000 0.896 323 L HN 0.466 nan 8.230 nan 0.000 0.433 324 E N 0.312 120.498 120.200 -0.023 0.000 2.204 324 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 324 E C 1.266 177.894 176.600 0.046 0.000 0.989 324 E CA 1.247 57.693 56.400 0.077 0.000 0.824 324 E CB -0.541 29.197 29.700 0.063 0.000 0.756 324 E HN 0.535 nan 8.360 nan 0.000 0.477 325 N N 0.470 119.180 118.700 0.016 0.000 2.546 325 N HA 0.280 5.020 4.740 -0.000 0.000 0.286 325 N C 0.344 175.859 175.510 0.007 0.000 1.259 325 N CA 0.730 53.787 53.050 0.011 0.000 0.939 325 N CB 0.641 39.128 38.487 0.001 0.000 1.243 325 N HN 0.595 nan 8.380 nan 0.000 0.511 326 Q N -0.392 119.418 119.800 0.016 0.000 2.402 326 Q HA -0.210 4.130 4.340 -0.000 0.000 0.370 326 Q C 0.882 176.883 176.000 0.001 0.000 1.334 326 Q CA 1.084 56.895 55.803 0.013 0.000 1.151 326 Q CB -2.869 25.879 28.738 0.018 0.000 1.324 326 Q HN 0.718 nan 8.270 nan 0.000 0.332 327 C N -0.261 119.034 119.300 -0.007 0.000 2.574 327 C HA 0.794 5.254 4.460 -0.000 0.000 0.335 327 C C 0.204 175.189 174.990 -0.008 0.000 1.493 327 C CA -0.745 58.270 59.018 -0.006 0.000 2.217 327 C CB 1.150 28.888 27.740 -0.003 0.000 2.056 327 C HN 0.743 nan 8.230 nan 0.000 0.607 328 D N 1.293 121.689 120.400 -0.005 0.000 2.256 328 D HA 0.241 4.881 4.640 -0.000 0.000 0.250 328 D C -0.048 176.244 176.300 -0.014 0.000 1.093 328 D CA 0.539 54.535 54.000 -0.007 0.000 0.882 328 D CB 0.331 41.129 40.800 -0.003 0.000 1.185 328 D HN 0.810 nan 8.370 nan 0.000 0.437 329 N N 1.261 119.951 118.700 -0.018 0.000 2.861 329 N HA -0.186 4.554 4.740 -0.000 0.000 0.247 329 N C 1.007 176.493 175.510 -0.040 0.000 1.117 329 N CA 0.196 53.230 53.050 -0.028 0.000 0.703 329 N CB -0.569 37.899 38.487 -0.031 0.000 1.052 329 N HN 0.403 nan 8.380 nan 0.000 0.555 330 K N 1.012 121.392 120.400 -0.032 0.000 2.032 330 K HA -0.325 3.995 4.320 -0.000 0.000 0.218 330 K C 2.269 178.839 176.600 -0.050 0.000 1.054 330 K CA 2.673 58.936 56.287 -0.041 0.000 0.941 330 K CB -0.145 32.347 32.500 -0.014 0.000 0.720 330 K HN 0.493 nan 8.250 nan 0.000 0.449 331 E N 1.015 121.195 120.200 -0.034 0.000 2.209 331 E HA -0.245 4.105 4.350 -0.000 0.000 0.196 331 E C 1.658 178.223 176.600 -0.059 0.000 0.993 331 E CA 1.797 58.176 56.400 -0.035 0.000 0.819 331 E CB -0.755 28.930 29.700 -0.024 0.000 0.745 331 E HN 0.660 nan 8.360 nan 0.000 0.477 332 D N -0.266 120.092 120.400 -0.069 0.000 2.183 332 D HA -0.090 4.550 4.640 -0.000 0.000 0.205 332 D C 1.964 178.174 176.300 -0.150 0.000 0.962 332 D CA 0.891 54.836 54.000 -0.091 0.000 0.849 332 D CB -0.031 40.724 40.800 -0.074 0.000 0.978 332 D HN 0.314 nan 8.370 nan 0.000 0.488 333 I N 1.433 121.907 120.570 -0.160 0.000 2.179 333 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 333 I C 2.651 178.597 176.117 -0.285 0.000 1.088 333 I CA 0.559 61.705 61.300 -0.257 0.000 1.357 333 I CB -1.240 36.667 38.000 -0.156 0.000 1.051 333 I HN 0.160 nan 8.210 nan 0.000 0.409 334 L N 1.599 122.717 121.223 -0.175 0.000 2.129 334 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 334 L C 2.016 178.809 176.870 -0.129 0.000 1.087 334 L CA 1.907 56.669 54.840 -0.130 0.000 0.757 334 L CB -0.874 41.146 42.059 -0.065 0.000 0.896 334 L HN 0.265 nan 8.230 nan 0.000 0.434 335 N N -0.278 118.338 118.700 -0.140 0.000 2.354 335 N HA -0.107 4.633 4.740 -0.000 0.000 0.179 335 N C 1.613 177.023 175.510 -0.167 0.000 1.021 335 N CA 1.043 54.019 53.050 -0.122 0.000 0.887 335 N CB -0.063 38.365 38.487 -0.097 0.000 0.974 335 N HN 0.524 nan 8.380 nan 0.000 0.437 336 K N 0.935 121.164 120.400 -0.286 0.000 2.155 336 K HA 0.079 4.399 4.320 -0.000 0.000 0.203 336 K C 2.066 178.477 176.600 -0.314 0.000 1.052 336 K CA 0.963 57.018 56.287 -0.387 0.000 0.948 336 K CB 0.052 32.094 32.500 -0.762 0.000 0.728 336 K HN 0.060 nan 8.250 nan 0.000 0.448 337 A N 1.874 124.524 122.820 -0.283 0.000 1.840 337 A HA -0.082 4.238 4.320 -0.000 0.000 0.214 337 A C 2.166 179.727 177.584 -0.038 0.000 1.198 337 A CA 1.015 53.028 52.037 -0.039 0.000 0.608 337 A CB -0.795 18.204 19.000 -0.001 0.000 0.839 337 A HN 0.124 nan 8.150 nan 0.000 0.443 338 L N -0.448 120.740 121.223 -0.058 0.000 2.089 338 L HA -0.269 4.071 4.340 -0.000 0.000 0.213 338 L C 3.113 179.953 176.870 -0.051 0.000 1.079 338 L CA 1.927 56.741 54.840 -0.044 0.000 0.758 338 L CB -1.101 40.933 42.059 -0.042 0.000 0.891 338 L HN 0.661 nan 8.230 nan 0.000 0.433 339 E N 0.635 120.797 120.200 -0.064 0.000 2.110 339 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 339 E C 2.062 178.623 176.600 -0.064 0.000 0.988 339 E CA 1.482 57.847 56.400 -0.059 0.000 0.804 339 E CB -0.729 28.934 29.700 -0.063 0.000 0.745 339 E HN 0.536 nan 8.360 nan 0.000 0.458 340 L N -0.436 120.749 121.223 -0.063 0.000 2.072 340 L HA -0.122 4.218 4.340 -0.000 0.000 0.205 340 L C 2.878 179.635 176.870 -0.187 0.000 1.079 340 L CA 1.049 55.829 54.840 -0.101 0.000 0.752 340 L CB -0.404 41.623 42.059 -0.053 0.000 0.906 340 L HN 0.443 nan 8.230 nan 0.000 0.436 341 C N 0.081 119.291 119.300 -0.151 0.000 2.398 341 C HA -0.203 4.256 4.460 -0.000 0.000 0.276 341 C C 2.803 177.723 174.990 -0.117 0.000 1.222 341 C CA 1.294 60.216 59.018 -0.159 0.000 1.746 341 C CB -0.604 27.126 27.740 -0.016 0.000 2.039 341 C HN 0.520 nan 8.230 nan 0.000 0.470 342 E N 0.828 120.988 120.200 -0.068 0.000 2.150 342 E HA -0.079 4.271 4.350 -0.000 0.000 0.193 342 E C 1.772 178.333 176.600 -0.066 0.000 0.985 342 E CA 1.132 57.508 56.400 -0.038 0.000 0.814 342 E CB -0.402 29.282 29.700 -0.026 0.000 0.752 342 E HN 0.639 nan 8.360 nan 0.000 0.466 343 I N -0.062 120.444 120.570 -0.106 0.000 2.394 343 I HA -0.229 3.941 4.170 -0.000 0.000 0.251 343 I C 2.156 178.180 176.117 -0.154 0.000 1.136 343 I CA 0.640 61.873 61.300 -0.112 0.000 1.425 343 I CB -0.183 37.747 38.000 -0.117 0.000 1.079 343 I HN 0.145 nan 8.210 nan 0.000 0.425 344 L N 0.478 121.538 121.223 -0.271 0.000 2.005 344 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 344 L C 2.896 179.692 176.870 -0.123 0.000 1.072 344 L CA 1.380 55.986 54.840 -0.390 0.000 0.744 344 L CB -0.651 40.755 42.059 -1.088 0.000 0.895 344 L HN 0.214 nan 8.230 nan 0.000 0.433 345 A N 0.460 123.273 122.820 -0.012 0.000 1.865 345 A HA -0.263 4.056 4.320 -0.000 0.000 0.217 345 A C 2.555 180.183 177.584 0.073 0.000 1.191 345 A CA 2.661 54.782 52.037 0.140 0.000 0.623 345 A CB -0.798 18.293 19.000 0.151 0.000 0.826 345 A HN 0.347 nan 8.150 nan 0.000 0.444 346 K N -1.868 118.545 120.400 0.022 0.000 2.243 346 K HA 0.291 4.611 4.320 -0.000 0.000 0.201 346 K C 1.683 178.283 176.600 -0.000 0.000 1.051 346 K CA 2.074 58.368 56.287 0.012 0.000 0.970 346 K CB -0.756 31.744 32.500 0.000 0.000 0.755 346 K HN 0.888 nan 8.250 nan 0.000 0.465 347 E N -0.290 119.898 120.200 -0.019 0.000 2.608 347 E HA 0.126 4.476 4.350 -0.000 0.000 0.204 347 E C 1.866 178.443 176.600 -0.038 0.000 0.884 347 E CA 0.187 56.571 56.400 -0.026 0.000 1.533 347 E CB 0.184 29.865 29.700 -0.033 0.000 1.559 347 E HN 0.262 nan 8.360 nan 0.000 0.864 348 K N -0.014 120.348 120.400 -0.064 0.000 2.202 348 K HA 0.111 4.431 4.320 -0.000 0.000 0.201 348 K C 0.011 176.578 176.600 -0.054 0.000 1.051 348 K CA 1.134 57.370 56.287 -0.085 0.000 0.977 348 K CB 0.565 32.975 32.500 -0.151 0.000 0.792 348 K HN 0.264 nan 8.250 nan 0.000 0.469 349 D N 0.670 121.070 120.400 0.000 0.000 2.879 349 D HA 0.037 4.677 4.640 -0.000 0.000 0.351 349 D C 0.753 177.163 176.300 0.185 0.000 1.239 349 D CA 0.040 54.109 54.000 0.115 0.000 0.771 349 D CB 0.357 41.319 40.800 0.270 0.000 1.176 349 D HN 0.083 nan 8.370 nan 0.000 0.496 350 T N -1.513 113.103 114.554 0.103 0.000 2.737 350 T HA -0.249 4.100 4.350 -0.000 0.000 0.269 350 T C 2.080 176.844 174.700 0.107 0.000 1.040 350 T CA 0.760 62.921 62.100 0.101 0.000 1.142 350 T CB -0.337 68.564 68.868 0.054 0.000 0.861 350 T HN 0.425 nan 8.240 nan 0.000 0.456 351 I N 0.411 121.035 120.570 0.089 0.000 2.423 351 I HA -0.086 4.084 4.170 -0.000 0.000 0.254 351 I C 2.272 178.431 176.117 0.069 0.000 1.151 351 I CA 1.196 62.534 61.300 0.065 0.000 1.421 351 I CB -0.038 37.990 38.000 0.047 0.000 1.079 351 I HN 0.148 nan 8.210 nan 0.000 0.431 352 R N -0.423 120.151 120.500 0.124 0.000 2.552 352 R HA -0.023 4.317 4.340 -0.000 0.000 0.314 352 R C 1.887 178.301 176.300 0.190 0.000 1.041 352 R CA -0.034 56.121 56.100 0.091 0.000 1.076 352 R CB 0.346 30.640 30.300 -0.011 0.000 1.290 352 R HN 0.094 nan 8.270 nan 0.000 0.563 353 K N 1.384 121.906 120.400 0.203 0.000 2.049 353 K HA -0.269 4.051 4.320 -0.000 0.000 0.219 353 K C 1.274 177.980 176.600 0.177 0.000 1.056 353 K CA 2.272 58.681 56.287 0.204 0.000 0.946 353 K CB -0.196 32.377 32.500 0.123 0.000 0.723 353 K HN 0.500 nan 8.250 nan 0.000 0.453 354 E N -1.716 118.555 120.200 0.118 0.000 2.204 354 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 354 E C 1.978 178.651 176.600 0.123 0.000 0.989 354 E CA 1.397 57.857 56.400 0.099 0.000 0.824 354 E CB -0.283 29.450 29.700 0.055 0.000 0.756 354 E HN 0.699 nan 8.360 nan 0.000 0.477 355 Y N -0.159 120.118 120.300 -0.039 0.000 2.153 355 Y HA -0.194 4.356 4.550 -0.000 0.000 0.289 355 Y C 1.564 177.453 175.900 -0.018 0.000 1.127 355 Y CA 1.429 59.465 58.100 -0.107 0.000 1.131 355 Y CB -0.514 37.727 38.460 -0.365 0.000 0.995 355 Y HN 0.041 nan 8.280 nan 0.000 0.505 356 W N 0.664 121.954 121.300 -0.017 0.000 2.363 356 W HA -0.135 4.525 4.660 -0.000 0.000 0.296 356 W C 2.524 178.976 176.519 -0.111 0.000 1.212 356 W CA 1.038 58.306 57.345 -0.127 0.000 1.260 356 W CB -0.169 29.290 29.460 -0.002 0.000 1.131 356 W HN -0.106 nan 8.180 nan 0.000 0.530 357 R N -0.775 119.835 120.500 0.183 0.000 2.115 357 R HA -0.175 4.164 4.340 -0.000 0.000 0.226 357 R C 2.052 178.394 176.300 0.071 0.000 1.100 357 R CA 1.503 57.669 56.100 0.110 0.000 0.980 357 R CB -0.808 29.553 30.300 0.103 0.000 0.875 357 R HN 0.334 nan 8.270 nan 0.000 0.445 358 Y N 1.038 121.293 120.300 -0.076 0.000 2.314 358 Y HA -0.118 4.432 4.550 -0.000 0.000 0.293 358 Y C 1.873 177.686 175.900 -0.144 0.000 1.129 358 Y CA 0.959 58.996 58.100 -0.105 0.000 1.201 358 Y CB -0.017 38.372 38.460 -0.119 0.000 0.999 358 Y HN -0.132 nan 8.280 nan 0.000 0.541 359 I N 0.660 120.988 120.570 -0.404 0.000 2.202 359 I HA -0.164 4.006 4.170 -0.000 0.000 0.242 359 I C 2.661 178.647 176.117 -0.219 0.000 1.091 359 I CA 1.501 62.542 61.300 -0.430 0.000 1.368 359 I CB -1.883 35.982 38.000 -0.226 0.000 1.058 359 I HN 0.421 nan 8.210 nan 0.000 0.410 360 G N 1.083 109.831 108.800 -0.086 0.000 2.459 360 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 360 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 360 G C 1.813 176.672 174.900 -0.069 0.000 1.183 360 G CA 0.447 45.521 45.100 -0.043 0.000 0.776 360 G HN 0.329 nan 8.290 nan 0.000 0.552 361 R N 0.408 120.859 120.500 -0.083 0.000 2.159 361 R HA -0.028 4.312 4.340 -0.000 0.000 0.237 361 R C 2.875 179.107 176.300 -0.113 0.000 1.131 361 R CA 1.291 57.348 56.100 -0.071 0.000 0.982 361 R CB -0.295 29.983 30.300 -0.037 0.000 0.868 361 R HN 0.320 nan 8.270 nan 0.000 0.453 362 S N 1.108 116.680 115.700 -0.213 0.000 2.387 362 S HA -0.003 4.467 4.470 -0.000 0.000 0.226 362 S C 1.972 176.502 174.600 -0.117 0.000 1.026 362 S CA 0.768 58.834 58.200 -0.224 0.000 0.972 362 S CB -0.044 62.918 63.200 -0.397 0.000 0.814 362 S HN 0.207 nan 8.310 nan 0.000 0.477 363 L N 1.276 122.461 121.223 -0.063 0.000 2.056 363 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 363 L C 2.753 179.667 176.870 0.073 0.000 1.078 363 L CA 1.187 56.064 54.840 0.061 0.000 0.749 363 L CB -0.530 41.566 42.059 0.062 0.000 0.901 363 L HN 0.355 nan 8.230 nan 0.000 0.433 364 Q N -0.204 119.601 119.800 0.008 0.000 2.020 364 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 364 Q C 2.328 178.316 176.000 -0.021 0.000 0.982 364 Q CA 1.985 57.790 55.803 0.004 0.000 0.838 364 Q CB -0.173 28.558 28.738 -0.012 0.000 0.899 364 Q HN 0.571 nan 8.270 nan 0.000 0.423 365 S N -0.299 115.372 115.700 -0.048 0.000 2.547 365 S HA -0.043 4.427 4.470 -0.000 0.000 0.235 365 S C 1.727 176.262 174.600 -0.108 0.000 0.980 365 S CA 1.115 59.278 58.200 -0.063 0.000 0.941 365 S CB -0.115 63.051 63.200 -0.057 0.000 0.763 365 S HN 0.347 nan 8.310 nan 0.000 0.532 366 K N 0.367 120.664 120.400 -0.172 0.000 2.370 366 K HA 0.289 4.609 4.320 -0.000 0.000 0.194 366 K C 0.396 176.647 176.600 -0.582 0.000 1.070 366 K CA 0.423 56.485 56.287 -0.374 0.000 0.998 366 K CB -0.444 31.770 32.500 -0.477 0.000 0.911 366 K HN 0.792 nan 8.250 nan 0.000 0.533 367 H N -0.118 118.937 119.070 -0.026 0.000 2.379 367 H HA 0.539 5.095 4.556 -0.000 0.000 0.229 367 H C -0.965 174.349 175.328 -0.024 0.000 1.423 367 H CA -0.327 55.708 56.048 -0.022 0.000 1.375 367 H CB 1.090 30.839 29.762 -0.022 0.000 1.592 367 H HN 0.221 nan 8.280 nan 0.000 0.507 368 S N 0.000 115.724 115.700 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 0.021 0.000 1.107 368 S CB 0.000 63.204 63.200 0.007 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517