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 1n4s_1_K 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 0.000 175.811 175.800 0.018 0.000 0.967 55 F CA 0.000 58.008 58.000 0.013 0.000 1.383 55 F CB 0.000 39.008 39.000 0.013 0.000 1.145 56 L N 2.312 123.691 121.223 0.261 0.000 2.433 56 L HA 0.416 4.757 4.340 0.001 0.000 0.284 56 L C 0.492 177.481 176.870 0.199 0.000 1.120 56 L CA 0.085 55.013 54.840 0.147 0.000 0.879 56 L CB -0.129 41.951 42.059 0.035 0.000 1.232 56 L HN 0.297 nan 8.230 nan 0.000 0.454 57 S N 3.665 119.457 115.700 0.155 0.000 2.552 57 S HA 0.024 4.495 4.470 0.001 0.000 0.289 57 S C 1.543 176.194 174.600 0.085 0.000 1.304 57 S CA -0.227 58.036 58.200 0.104 0.000 1.063 57 S CB 0.327 63.564 63.200 0.062 0.000 0.848 57 S HN 0.718 nan 8.310 nan 0.000 0.499 58 L N 3.218 124.389 121.223 -0.086 0.000 2.265 58 L HA -0.071 4.270 4.340 0.001 0.000 0.215 58 L C 1.026 177.653 176.870 -0.404 0.000 1.117 58 L CA 1.189 55.754 54.840 -0.457 0.000 0.782 58 L CB -0.187 41.671 42.059 -0.336 0.000 0.914 58 L HN 0.631 nan 8.230 nan 0.000 0.441 59 D N -1.691 118.616 120.400 -0.154 0.000 2.402 59 D HA 0.033 4.674 4.640 0.001 0.000 0.216 59 D C 0.605 176.894 176.300 -0.019 0.000 1.128 59 D CA 0.061 54.008 54.000 -0.088 0.000 0.833 59 D CB 0.396 41.165 40.800 -0.052 0.000 0.971 59 D HN -0.048 nan 8.370 nan 0.000 0.503 60 S N 1.259 116.974 115.700 0.025 0.000 2.564 60 S HA 0.112 4.583 4.470 0.001 0.000 0.278 60 S C -1.075 173.570 174.600 0.075 0.000 1.333 60 S CA -1.210 57.028 58.200 0.064 0.000 1.048 60 S CB 1.053 64.313 63.200 0.100 0.000 0.900 60 S HN -0.030 nan 8.310 nan 0.000 0.505 61 P HA -0.076 nan 4.420 nan 0.000 0.218 61 P C 0.871 178.200 177.300 0.048 0.000 1.148 61 P CA 1.318 64.442 63.100 0.041 0.000 0.822 61 P CB -0.420 31.294 31.700 0.024 0.000 0.784 62 T N -5.406 109.175 114.554 0.046 0.000 3.186 62 T HA 0.084 4.435 4.350 0.001 0.000 0.257 62 T C 0.415 175.128 174.700 0.022 0.000 1.029 62 T CA -0.790 61.321 62.100 0.019 0.000 0.916 62 T CB -1.268 67.592 68.868 -0.014 0.000 1.041 62 T HN -0.027 nan 8.240 nan 0.000 0.562 63 Y N 1.854 122.128 120.300 -0.044 0.000 2.702 63 Y HA 0.372 4.922 4.550 0.001 0.000 0.336 63 Y C -0.485 175.369 175.900 -0.077 0.000 1.235 63 Y CA -0.084 57.978 58.100 -0.062 0.000 1.492 63 Y CB 0.484 38.916 38.460 -0.046 0.000 1.308 63 Y HN 0.059 nan 8.280 nan 0.000 0.589 64 V N 7.525 126.882 119.914 -0.928 0.000 2.638 64 V HA 0.240 4.360 4.120 0.001 0.000 0.306 64 V C -0.299 175.272 176.094 -0.871 0.000 1.052 64 V CA -1.272 60.650 62.300 -0.631 0.000 0.885 64 V CB 1.654 33.228 31.823 -0.415 0.000 0.999 64 V HN 0.704 nan 8.190 nan 0.000 0.424 65 L N 3.362 124.362 121.223 -0.372 0.000 2.499 65 L HA 0.093 4.434 4.340 0.001 0.000 0.281 65 L C 1.125 177.773 176.870 -0.369 0.000 1.234 65 L CA 0.288 55.011 54.840 -0.195 0.000 0.839 65 L CB 0.127 42.189 42.059 0.005 0.000 1.104 65 L HN 0.688 nan 8.230 nan 0.000 0.500 66 Y N 0.970 120.990 120.300 -0.468 0.000 2.274 66 Y HA -0.210 4.341 4.550 0.001 0.000 0.290 66 Y C 2.479 177.942 175.900 -0.728 0.000 1.145 66 Y CA 1.364 58.960 58.100 -0.840 0.000 1.203 66 Y CB -0.221 37.343 38.460 -1.492 0.000 0.984 66 Y HN 0.563 nan 8.280 nan 0.000 0.533 67 R N 0.002 120.361 120.500 -0.236 0.000 2.237 67 R HA -0.094 4.247 4.340 0.001 0.000 0.219 67 R C 0.220 176.532 176.300 0.020 0.000 1.080 67 R CA 1.813 57.946 56.100 0.055 0.000 0.995 67 R CB -0.186 30.234 30.300 0.200 0.000 0.875 67 R HN 0.159 nan 8.270 nan 0.000 0.462 68 D N 0.428 120.787 120.400 -0.069 0.000 2.402 68 D HA 0.104 4.745 4.640 0.001 0.000 0.216 68 D C -0.306 175.946 176.300 -0.080 0.000 1.128 68 D CA 0.004 53.971 54.000 -0.055 0.000 0.833 68 D CB 0.420 41.179 40.800 -0.068 0.000 0.971 68 D HN 0.202 nan 8.370 nan 0.000 0.503 69 R N 0.465 120.911 120.500 -0.091 0.000 2.312 69 R HA 0.516 4.856 4.340 0.001 0.000 0.311 69 R C 1.016 177.346 176.300 0.051 0.000 1.004 69 R CA -0.303 55.768 56.100 -0.048 0.000 0.902 69 R CB 1.632 31.902 30.300 -0.049 0.000 1.073 69 R HN -0.118 nan 8.270 nan 0.000 0.457 70 A N 3.363 126.190 122.820 0.012 0.000 1.902 70 A HA -0.206 4.115 4.320 0.001 0.000 0.217 70 A C 1.431 179.020 177.584 0.008 0.000 1.181 70 A CA 1.444 53.488 52.037 0.012 0.000 0.623 70 A CB -0.204 18.786 19.000 -0.017 0.000 0.818 70 A HN 0.790 nan 8.150 nan 0.000 0.443 71 E N -1.455 118.729 120.200 -0.026 0.000 2.401 71 E HA -0.178 4.172 4.350 0.001 0.000 0.199 71 E C 0.871 177.307 176.600 -0.274 0.000 1.023 71 E CA 0.966 57.272 56.400 -0.158 0.000 0.859 71 E CB -0.347 29.215 29.700 -0.230 0.000 0.780 71 E HN 0.902 nan 8.360 nan 0.000 0.523 72 W N -0.249 121.056 121.300 0.007 0.000 3.008 72 W HA 0.517 5.178 4.660 0.001 0.000 0.355 72 W C 1.849 178.442 176.519 0.122 0.000 1.095 72 W CA -0.003 57.389 57.345 0.078 0.000 1.738 72 W CB 0.173 29.651 29.460 0.031 0.000 1.091 72 W HN 0.070 nan 8.180 nan 0.000 0.574 73 A N 1.182 124.129 122.820 0.212 0.000 1.986 73 A HA -0.286 4.035 4.320 0.001 0.000 0.220 73 A C 1.885 179.557 177.584 0.146 0.000 1.171 73 A CA 2.301 54.436 52.037 0.164 0.000 0.640 73 A CB -0.734 18.317 19.000 0.085 0.000 0.811 73 A HN 0.450 nan 8.150 nan 0.000 0.451 74 D N -1.111 119.356 120.400 0.112 0.000 2.347 74 D HA -0.028 4.612 4.640 0.001 0.000 0.215 74 D C 0.479 176.846 176.300 0.111 0.000 0.976 74 D CA 0.294 54.341 54.000 0.079 0.000 0.884 74 D CB -0.148 40.668 40.800 0.027 0.000 0.915 74 D HN 0.288 nan 8.370 nan 0.000 0.526 75 I N 2.042 122.737 120.570 0.207 0.000 2.385 75 I HA 0.153 4.323 4.170 0.001 0.000 0.294 75 I C -0.085 176.111 176.117 0.132 0.000 0.988 75 I CA -0.598 60.827 61.300 0.207 0.000 1.265 75 I CB 1.488 39.726 38.000 0.397 0.000 1.388 75 I HN -0.181 nan 8.210 nan 0.000 0.480 76 D N 8.259 128.667 120.400 0.014 0.000 2.359 76 D HA 0.258 4.898 4.640 0.001 0.000 0.230 76 D C -2.030 174.144 176.300 -0.210 0.000 1.118 76 D CA -1.001 52.963 54.000 -0.060 0.000 0.844 76 D CB 1.223 42.001 40.800 -0.037 0.000 1.059 76 D HN 0.257 nan 8.370 nan 0.000 0.493 77 P HA -0.017 nan 4.420 nan 0.000 0.267 77 P C -0.347 176.780 177.300 -0.288 0.000 1.200 77 P CA -0.238 62.497 63.100 -0.608 0.000 0.772 77 P CB 1.006 32.259 31.700 -0.745 0.000 0.855 78 V N 5.121 124.886 119.914 -0.248 0.000 2.357 78 V HA 0.306 4.427 4.120 0.001 0.000 0.284 78 V C -1.680 174.359 176.094 -0.091 0.000 1.018 78 V CA -1.813 60.405 62.300 -0.138 0.000 0.841 78 V CB 1.335 33.083 31.823 -0.125 0.000 0.991 78 V HN 0.612 nan 8.190 nan 0.000 0.437 79 P HA 0.253 nan 4.420 nan 0.000 0.278 79 P C -1.182 176.118 177.300 0.000 0.000 1.258 79 P CA -0.645 62.446 63.100 -0.015 0.000 0.811 79 P CB 1.334 33.031 31.700 -0.005 0.000 1.063 80 Q N 1.909 121.723 119.800 0.023 0.000 2.257 80 Q HA 0.319 4.660 4.340 0.001 0.000 0.255 80 Q C -1.036 174.983 176.000 0.031 0.000 0.920 80 Q CA -0.564 55.257 55.803 0.030 0.000 0.927 80 Q CB 0.332 29.098 28.738 0.047 0.000 1.229 80 Q HN 0.390 nan 8.270 nan 0.000 0.433 81 N N 2.285 120.999 118.700 0.023 0.000 2.504 81 N HA 0.212 4.953 4.740 0.001 0.000 0.280 81 N C -1.201 174.320 175.510 0.019 0.000 1.052 81 N CA -0.700 52.362 53.050 0.020 0.000 0.887 81 N CB 1.613 40.107 38.487 0.012 0.000 1.323 81 N HN 0.450 nan 8.380 nan 0.000 0.509 82 D N 1.451 121.862 120.400 0.019 0.000 2.328 82 D HA 0.178 4.819 4.640 0.001 0.000 0.226 82 D C 0.956 177.262 176.300 0.009 0.000 1.066 82 D CA 0.834 54.843 54.000 0.015 0.000 0.861 82 D CB -0.142 40.665 40.800 0.013 0.000 0.912 82 D HN 0.875 nan 8.370 nan 0.000 0.521 83 G N 2.172 110.977 108.800 0.009 0.000 2.725 83 G HA2 -0.233 3.728 3.960 0.001 0.000 0.220 83 G HA3 -0.233 3.728 3.960 0.001 0.000 0.220 83 G C -1.348 173.555 174.900 0.004 0.000 1.357 83 G CA -0.204 44.900 45.100 0.006 0.000 0.866 83 G HN 0.026 nan 8.290 nan 0.000 0.548 84 P HA 0.026 nan 4.420 nan 0.000 0.215 84 P C 0.762 178.062 177.300 -0.000 0.000 1.157 84 P CA 1.825 64.926 63.100 0.001 0.000 0.868 84 P CB -0.013 31.687 31.700 0.001 0.000 0.788 85 S N 1.658 117.358 115.700 -0.001 0.000 2.399 85 S HA 0.332 4.803 4.470 0.001 0.000 0.215 85 S C -2.294 172.303 174.600 -0.005 0.000 1.456 85 S CA -0.951 57.247 58.200 -0.004 0.000 1.199 85 S CB 0.879 64.076 63.200 -0.004 0.000 1.063 85 S HN 0.202 nan 8.310 nan 0.000 0.476 86 P HA 0.274 nan 4.420 nan 0.000 0.271 86 P C -0.787 176.504 177.300 -0.014 0.000 1.216 86 P CA -0.271 62.824 63.100 -0.008 0.000 0.776 86 P CB 0.805 32.499 31.700 -0.010 0.000 0.881 87 V N 3.058 122.965 119.914 -0.013 0.000 2.513 87 V HA 0.099 4.220 4.120 0.001 0.000 0.299 87 V C 0.637 176.718 176.094 -0.022 0.000 1.035 87 V CA -0.771 61.519 62.300 -0.016 0.000 0.889 87 V CB 1.592 33.409 31.823 -0.009 0.000 0.988 87 V HN 0.486 nan 8.190 nan 0.000 0.440 88 V N 2.846 122.742 119.914 -0.030 0.000 5.691 88 V HA -0.224 3.896 4.120 0.001 0.000 0.288 88 V C 0.547 176.607 176.094 -0.057 0.000 0.615 88 V CA 1.331 63.607 62.300 -0.040 0.000 0.619 88 V CB -1.691 30.115 31.823 -0.029 0.000 0.296 88 V HN 1.110 nan 8.190 nan 0.000 0.834 89 Q N 0.927 120.687 119.800 -0.067 0.000 2.286 89 Q HA 0.581 4.921 4.340 0.001 0.000 0.257 89 Q C -0.231 175.670 176.000 -0.164 0.000 0.941 89 Q CA -0.510 55.238 55.803 -0.091 0.000 0.912 89 Q CB 0.991 29.688 28.738 -0.069 0.000 1.192 89 Q HN 0.745 nan 8.270 nan 0.000 0.410 90 I N 5.400 125.813 120.570 -0.262 0.000 2.359 90 I HA 0.228 4.398 4.170 0.001 0.000 0.294 90 I C -0.085 175.621 176.117 -0.684 0.000 0.987 90 I CA -1.200 59.816 61.300 -0.475 0.000 1.225 90 I CB 1.084 38.719 38.000 -0.609 0.000 1.366 90 I HN 0.631 nan 8.210 nan 0.000 0.466 91 I N 4.416 124.667 120.570 -0.531 0.000 2.441 91 I HA 0.336 4.507 4.170 0.001 0.000 0.287 91 I C -1.041 174.736 176.117 -0.567 0.000 1.049 91 I CA 0.082 61.132 61.300 -0.417 0.000 1.381 91 I CB -0.013 37.862 38.000 -0.209 0.000 1.409 91 I HN 0.285 nan 8.210 nan 0.000 0.523 92 Y N 3.486 123.698 120.300 -0.146 0.000 2.446 92 Y HA 0.575 5.125 4.550 0.001 0.000 0.338 92 Y C 0.919 176.795 175.900 -0.041 0.000 1.055 92 Y CA -0.835 57.157 58.100 -0.180 0.000 1.101 92 Y CB 1.962 40.323 38.460 -0.165 0.000 1.221 92 Y HN 0.826 nan 8.280 nan 0.000 0.460 93 S N 0.789 116.604 115.700 0.191 0.000 2.600 93 S HA 0.082 4.553 4.470 0.001 0.000 0.265 93 S C 0.906 175.627 174.600 0.202 0.000 1.325 93 S CA -0.705 57.591 58.200 0.161 0.000 1.002 93 S CB 1.032 64.324 63.200 0.153 0.000 0.921 93 S HN 0.739 nan 8.310 nan 0.000 0.554 94 E N 1.136 121.425 120.200 0.149 0.000 2.070 94 E HA -0.183 4.167 4.350 0.001 0.000 0.197 94 E C 1.854 178.558 176.600 0.175 0.000 1.004 94 E CA 1.387 57.876 56.400 0.147 0.000 0.805 94 E CB -0.347 29.421 29.700 0.115 0.000 0.744 94 E HN 0.747 nan 8.360 nan 0.000 0.451 95 K N -0.321 120.178 120.400 0.165 0.000 2.026 95 K HA -0.144 4.176 4.320 0.001 0.000 0.208 95 K C 2.193 178.894 176.600 0.167 0.000 1.048 95 K CA 1.093 57.470 56.287 0.150 0.000 0.929 95 K CB -0.273 32.258 32.500 0.052 0.000 0.713 95 K HN 0.031 nan 8.250 nan 0.000 0.439 96 F N 1.285 121.276 119.950 0.068 0.000 2.075 96 F HA -0.201 4.327 4.527 0.001 0.000 0.297 96 F C 2.622 178.444 175.800 0.036 0.000 1.113 96 F CA 1.478 59.514 58.000 0.061 0.000 1.218 96 F CB -0.028 39.027 39.000 0.093 0.000 0.984 96 F HN -0.045 nan 8.300 nan 0.000 0.472 97 R N 0.236 120.952 120.500 0.359 0.000 2.120 97 R HA -0.210 4.130 4.340 0.001 0.000 0.234 97 R C 1.919 178.318 176.300 0.165 0.000 1.123 97 R CA 2.012 58.245 56.100 0.221 0.000 0.975 97 R CB -0.599 29.819 30.300 0.197 0.000 0.866 97 R HN 0.408 nan 8.270 nan 0.000 0.446 98 D N -0.600 119.899 120.400 0.165 0.000 2.097 98 D HA -0.136 4.504 4.640 0.001 0.000 0.195 98 D C 1.816 178.166 176.300 0.083 0.000 0.989 98 D CA 1.435 55.539 54.000 0.173 0.000 0.827 98 D CB 0.105 41.022 40.800 0.194 0.000 0.966 98 D HN 0.054 nan 8.370 nan 0.000 0.456 99 V N -0.233 119.649 119.914 -0.052 0.000 2.287 99 V HA -0.255 3.865 4.120 0.001 0.000 0.248 99 V C 1.998 177.837 176.094 -0.425 0.000 1.053 99 V CA 1.682 63.757 62.300 -0.375 0.000 1.027 99 V CB -0.779 30.785 31.823 -0.431 0.000 0.646 99 V HN 0.329 nan 8.190 nan 0.000 0.447 100 Y N 0.006 120.185 120.300 -0.202 0.000 2.439 100 Y HA -0.112 4.439 4.550 0.001 0.000 0.292 100 Y C 2.406 178.278 175.900 -0.047 0.000 1.130 100 Y CA 1.221 59.251 58.100 -0.117 0.000 1.254 100 Y CB -0.179 38.189 38.460 -0.153 0.000 1.000 100 Y HN 0.302 nan 8.280 nan 0.000 0.554 101 D N -1.299 119.127 120.400 0.042 0.000 2.178 101 D HA -0.170 4.471 4.640 0.001 0.000 0.202 101 D C 1.480 177.641 176.300 -0.231 0.000 0.974 101 D CA 1.359 55.326 54.000 -0.055 0.000 0.841 101 D CB -0.170 40.605 40.800 -0.042 0.000 0.953 101 D HN 0.362 nan 8.370 nan 0.000 0.478 102 Y N -0.668 119.487 120.300 -0.241 0.000 2.365 102 Y HA -0.020 4.531 4.550 0.001 0.000 0.293 102 Y C 1.967 177.674 175.900 -0.321 0.000 1.119 102 Y CA 0.132 58.031 58.100 -0.336 0.000 1.203 102 Y CB -0.305 37.749 38.460 -0.676 0.000 1.026 102 Y HN -0.098 nan 8.280 nan 0.000 0.549 103 F N 1.044 120.785 119.950 -0.348 0.000 2.134 103 F HA -0.179 4.349 4.527 0.001 0.000 0.299 103 F C 2.182 177.830 175.800 -0.252 0.000 1.097 103 F CA 1.518 59.305 58.000 -0.354 0.000 1.264 103 F CB -0.289 38.391 39.000 -0.533 0.000 1.001 103 F HN -0.182 nan 8.300 nan 0.000 0.479 104 R N 0.159 120.507 120.500 -0.254 0.000 2.081 104 R HA -0.137 4.203 4.340 0.001 0.000 0.235 104 R C 2.504 178.610 176.300 -0.322 0.000 1.131 104 R CA 1.295 57.226 56.100 -0.282 0.000 0.960 104 R CB -0.853 29.387 30.300 -0.101 0.000 0.856 104 R HN 0.408 nan 8.270 nan 0.000 0.436 105 A N 0.512 123.171 122.820 -0.268 0.000 1.858 105 A HA -0.133 4.187 4.320 0.001 0.000 0.216 105 A C 2.342 179.816 177.584 -0.184 0.000 1.190 105 A CA 1.537 53.453 52.037 -0.201 0.000 0.617 105 A CB -0.710 18.173 19.000 -0.195 0.000 0.827 105 A HN 0.129 nan 8.150 nan 0.000 0.443 106 V N 0.043 119.841 119.914 -0.192 0.000 2.343 106 V HA -0.249 3.872 4.120 0.001 0.000 0.247 106 V C 2.544 178.391 176.094 -0.412 0.000 1.051 106 V CA 1.861 64.068 62.300 -0.154 0.000 1.036 106 V CB -0.640 31.173 31.823 -0.018 0.000 0.654 106 V HN 0.555 nan 8.190 nan 0.000 0.451 107 L N -0.600 120.157 121.223 -0.776 0.000 2.027 107 L HA -0.240 4.100 4.340 0.001 0.000 0.206 107 L C 2.660 179.276 176.870 -0.423 0.000 1.074 107 L CA 2.002 56.306 54.840 -0.893 0.000 0.745 107 L CB -0.496 40.970 42.059 -0.988 0.000 0.898 107 L HN 0.403 nan 8.230 nan 0.000 0.433 108 Q N -0.012 119.603 119.800 -0.307 0.000 2.197 108 Q HA -0.226 4.114 4.340 0.001 0.000 0.207 108 Q C 1.822 177.758 176.000 -0.107 0.000 0.984 108 Q CA 1.532 57.234 55.803 -0.167 0.000 0.869 108 Q CB 0.155 28.811 28.738 -0.137 0.000 0.906 108 Q HN 0.408 nan 8.270 nan 0.000 0.426 109 R N -0.131 120.307 120.500 -0.104 0.000 2.362 109 R HA 0.017 4.358 4.340 0.001 0.000 0.227 109 R C -0.191 176.108 176.300 -0.002 0.000 0.905 109 R CA 0.369 56.445 56.100 -0.039 0.000 1.067 109 R CB 0.466 30.754 30.300 -0.020 0.000 1.078 109 R HN 0.155 nan 8.270 nan 0.000 0.516 110 D N 2.612 123.001 120.400 -0.017 0.000 2.686 110 D HA -0.215 4.426 4.640 0.001 0.000 0.235 110 D C -0.575 175.833 176.300 0.179 0.000 1.160 110 D CA 0.801 54.868 54.000 0.112 0.000 0.645 110 D CB -0.776 40.087 40.800 0.104 0.000 1.039 110 D HN 0.404 nan 8.370 nan 0.000 0.423 111 E N 0.710 121.020 120.200 0.183 0.000 2.220 111 E HA 0.011 4.361 4.350 0.001 0.000 0.272 111 E C 0.160 176.890 176.600 0.218 0.000 1.099 111 E CA -0.404 56.096 56.400 0.166 0.000 0.907 111 E CB 0.408 30.188 29.700 0.133 0.000 1.022 111 E HN 0.067 nan 8.360 nan 0.000 0.428 112 R N 3.329 123.889 120.500 0.100 0.000 4.496 112 R HA 0.112 4.452 4.340 0.001 0.000 0.211 112 R C -0.233 176.066 176.300 -0.000 0.000 1.738 112 R CA -0.127 55.982 56.100 0.015 0.000 1.528 112 R CB -0.572 29.712 30.300 -0.025 0.000 1.414 112 R HN 0.417 nan 8.270 nan 0.000 0.812 113 S N -1.332 114.394 115.700 0.043 0.000 2.718 113 S HA 0.335 4.805 4.470 0.001 0.000 0.300 113 S C 0.891 175.523 174.600 0.052 0.000 1.117 113 S CA -0.865 57.347 58.200 0.020 0.000 1.002 113 S CB 2.384 65.584 63.200 0.000 0.000 1.092 113 S HN 0.144 nan 8.310 nan 0.000 0.542 114 E N 0.995 121.213 120.200 0.029 0.000 2.152 114 E HA -0.119 4.232 4.350 0.001 0.000 0.192 114 E C 2.209 178.910 176.600 0.169 0.000 0.983 114 E CA 0.973 57.420 56.400 0.078 0.000 0.818 114 E CB -0.186 29.532 29.700 0.030 0.000 0.758 114 E HN 0.810 nan 8.360 nan 0.000 0.467 115 R N 0.091 120.656 120.500 0.108 0.000 2.115 115 R HA 0.087 4.428 4.340 0.001 0.000 0.226 115 R C 2.205 178.775 176.300 0.450 0.000 1.100 115 R CA 1.245 57.465 56.100 0.200 0.000 0.980 115 R CB -0.436 29.751 30.300 -0.189 0.000 0.875 115 R HN -0.002 nan 8.270 nan 0.000 0.445 116 A N 1.184 124.227 122.820 0.372 0.000 1.930 116 A HA -0.114 4.207 4.320 0.001 0.000 0.217 116 A C 1.968 179.761 177.584 0.348 0.000 1.175 116 A CA 0.950 53.265 52.037 0.463 0.000 0.627 116 A CB -0.661 18.599 19.000 0.434 0.000 0.815 116 A HN 0.444 nan 8.150 nan 0.000 0.443 117 F N 0.967 120.978 119.950 0.101 0.000 2.102 117 F HA -0.147 4.381 4.527 0.001 0.000 0.298 117 F C 2.088 177.889 175.800 0.001 0.000 1.105 117 F CA 2.093 60.093 58.000 -0.001 0.000 1.239 117 F CB -0.175 38.788 39.000 -0.061 0.000 0.991 117 F HN 0.129 nan 8.300 nan 0.000 0.474 118 K N -0.271 120.146 120.400 0.029 0.000 2.148 118 K HA -0.145 4.176 4.320 0.001 0.000 0.204 118 K C 1.940 178.521 176.600 -0.032 0.000 1.050 118 K CA 1.255 57.500 56.287 -0.070 0.000 0.942 118 K CB -0.501 32.072 32.500 0.121 0.000 0.724 118 K HN 0.277 nan 8.250 nan 0.000 0.446 119 L N 1.615 122.897 121.223 0.098 0.000 2.083 119 L HA -0.158 4.182 4.340 0.001 0.000 0.209 119 L C 2.315 179.081 176.870 -0.173 0.000 1.083 119 L CA 2.067 56.899 54.840 -0.013 0.000 0.752 119 L CB -0.949 41.104 42.059 -0.011 0.000 0.899 119 L HN 0.275 nan 8.230 nan 0.000 0.433 120 T N -3.128 111.331 114.554 -0.157 0.000 2.867 120 T HA -0.238 4.112 4.350 0.001 0.000 0.268 120 T C 2.101 176.541 174.700 -0.433 0.000 1.057 120 T CA 1.221 63.146 62.100 -0.292 0.000 1.136 120 T CB -0.567 68.167 68.868 -0.224 0.000 0.874 120 T HN 0.420 nan 8.240 nan 0.000 0.466 121 R N 1.114 121.359 120.500 -0.426 0.000 2.081 121 R HA -0.136 4.205 4.340 0.001 0.000 0.235 121 R C 1.745 177.898 176.300 -0.245 0.000 1.131 121 R CA 1.978 57.861 56.100 -0.362 0.000 0.960 121 R CB -0.384 29.695 30.300 -0.368 0.000 0.856 121 R HN 0.387 nan 8.270 nan 0.000 0.436 122 D N 0.054 120.317 120.400 -0.229 0.000 2.123 122 D HA -0.068 4.572 4.640 0.001 0.000 0.200 122 D C 1.721 177.810 176.300 -0.352 0.000 0.976 122 D CA 1.378 55.253 54.000 -0.209 0.000 0.831 122 D CB -0.259 40.474 40.800 -0.112 0.000 0.974 122 D HN 0.331 nan 8.370 nan 0.000 0.469 123 A N 0.710 123.217 122.820 -0.521 0.000 1.933 123 A HA -0.141 4.180 4.320 0.001 0.000 0.218 123 A C 2.339 179.664 177.584 -0.432 0.000 1.175 123 A CA 0.915 52.511 52.037 -0.735 0.000 0.628 123 A CB -0.699 17.622 19.000 -1.132 0.000 0.814 123 A HN 0.202 nan 8.150 nan 0.000 0.444 124 I N -0.888 119.425 120.570 -0.429 0.000 2.315 124 I HA -0.211 3.959 4.170 0.001 0.000 0.248 124 I C 2.535 178.560 176.117 -0.154 0.000 1.117 124 I CA 1.572 62.663 61.300 -0.349 0.000 1.404 124 I CB -0.245 37.439 38.000 -0.526 0.000 1.071 124 I HN 0.521 nan 8.210 nan 0.000 0.419 125 E N 1.245 121.358 120.200 -0.146 0.000 2.110 125 E HA -0.201 4.149 4.350 0.001 0.000 0.193 125 E C 2.318 178.880 176.600 -0.063 0.000 0.988 125 E CA 0.997 57.351 56.400 -0.078 0.000 0.804 125 E CB 0.086 29.740 29.700 -0.077 0.000 0.745 125 E HN 0.474 nan 8.360 nan 0.000 0.458 126 L N -0.045 121.096 121.223 -0.136 0.000 2.179 126 L HA -0.028 4.312 4.340 0.001 0.000 0.208 126 L C 0.832 177.753 176.870 0.085 0.000 1.096 126 L CA 0.523 55.287 54.840 -0.128 0.000 0.779 126 L CB 0.058 41.737 42.059 -0.634 0.000 0.922 126 L HN 0.091 nan 8.230 nan 0.000 0.443 127 N N -0.819 117.909 118.700 0.047 0.000 2.793 127 N HA 0.216 4.956 4.740 0.001 0.000 0.251 127 N C 0.038 175.606 175.510 0.097 0.000 1.308 127 N CA 0.150 53.273 53.050 0.121 0.000 0.781 127 N CB 1.180 39.761 38.487 0.156 0.000 1.439 127 N HN 0.015 nan 8.380 nan 0.000 0.562 128 A N 1.895 124.803 122.820 0.146 0.000 2.239 128 A HA 0.266 4.586 4.320 0.001 0.000 0.209 128 A C 1.621 179.454 177.584 0.414 0.000 1.171 128 A CA 1.202 53.421 52.037 0.303 0.000 0.768 128 A CB -0.198 18.967 19.000 0.275 0.000 0.790 128 A HN 0.650 nan 8.150 nan 0.000 0.478 129 A N -0.370 122.606 122.820 0.260 0.000 2.275 129 A HA 0.116 4.437 4.320 0.001 0.000 0.212 129 A C 0.906 178.653 177.584 0.271 0.000 1.201 129 A CA -0.185 52.007 52.037 0.259 0.000 0.843 129 A CB -0.309 18.805 19.000 0.190 0.000 0.873 129 A HN 0.378 nan 8.150 nan 0.000 0.492 130 N N 1.005 119.833 118.700 0.213 0.000 2.448 130 N HA 0.087 4.827 4.740 0.001 0.000 0.250 130 N C 0.777 176.397 175.510 0.183 0.000 1.136 130 N CA -0.252 52.836 53.050 0.064 0.000 0.953 130 N CB 0.159 38.613 38.487 -0.056 0.000 1.251 130 N HN 0.523 nan 8.380 nan 0.000 0.502 131 Y N 1.932 122.408 120.300 0.293 0.000 2.256 131 Y HA -0.110 4.440 4.550 0.001 0.000 0.288 131 Y C 1.829 177.949 175.900 0.367 0.000 1.155 131 Y CA 1.005 59.315 58.100 0.351 0.000 1.203 131 Y CB -0.946 37.641 38.460 0.210 0.000 0.980 131 Y HN 0.212 nan 8.280 nan 0.000 0.530 132 T N 0.600 115.089 114.554 -0.108 0.000 2.746 132 T HA -0.154 4.197 4.350 0.001 0.000 0.267 132 T C 2.047 176.946 174.700 0.332 0.000 1.039 132 T CA 1.719 63.922 62.100 0.172 0.000 1.142 132 T CB -0.665 68.222 68.868 0.032 0.000 0.866 132 T HN 0.298 nan 8.240 nan 0.000 0.444 133 V N -0.170 119.816 119.914 0.121 0.000 2.343 133 V HA -0.180 3.941 4.120 0.001 0.000 0.247 133 V C 2.078 178.195 176.094 0.039 0.000 1.051 133 V CA 1.462 63.737 62.300 -0.041 0.000 1.036 133 V CB -0.730 30.771 31.823 -0.537 0.000 0.654 133 V HN 0.606 nan 8.190 nan 0.000 0.451 134 W N -0.582 120.810 121.300 0.154 0.000 2.388 134 W HA -0.151 4.509 4.660 0.001 0.000 0.294 134 W C 2.648 179.344 176.519 0.296 0.000 1.212 134 W CA 1.590 59.020 57.345 0.141 0.000 1.271 134 W CB -0.524 29.008 29.460 0.120 0.000 1.126 134 W HN 0.376 nan 8.180 nan 0.000 0.535 135 H N -0.956 118.416 119.070 0.504 0.000 2.321 135 H HA -0.244 4.313 4.556 0.001 0.000 0.300 135 H C 1.962 177.547 175.328 0.429 0.000 1.087 135 H CA 2.064 58.381 56.048 0.449 0.000 1.319 135 H CB -0.959 29.053 29.762 0.417 0.000 1.379 135 H HN 0.083 nan 8.280 nan 0.000 0.501 136 F N 1.459 121.480 119.950 0.118 0.000 2.126 136 F HA -0.125 4.402 4.527 0.001 0.000 0.299 136 F C 2.809 178.675 175.800 0.109 0.000 1.096 136 F CA 1.880 59.905 58.000 0.041 0.000 1.255 136 F CB -0.467 38.642 39.000 0.183 0.000 0.997 136 F HN 0.135 nan 8.300 nan 0.000 0.479 137 R N 0.154 120.748 120.500 0.156 0.000 2.120 137 R HA -0.147 4.193 4.340 0.001 0.000 0.234 137 R C 2.407 178.845 176.300 0.229 0.000 1.123 137 R CA 1.434 57.604 56.100 0.116 0.000 0.975 137 R CB -0.185 30.143 30.300 0.048 0.000 0.866 137 R HN 0.261 nan 8.270 nan 0.000 0.446 138 R N -0.367 120.315 120.500 0.302 0.000 2.090 138 R HA -0.044 4.297 4.340 0.001 0.000 0.228 138 R C 2.273 178.733 176.300 0.267 0.000 1.110 138 R CA 1.232 57.583 56.100 0.418 0.000 0.973 138 R CB -0.153 30.419 30.300 0.454 0.000 0.869 138 R HN 0.091 nan 8.270 nan 0.000 0.440 139 V N 1.744 121.671 119.914 0.022 0.000 2.287 139 V HA -0.258 3.863 4.120 0.001 0.000 0.248 139 V C 2.317 178.328 176.094 -0.138 0.000 1.053 139 V CA 1.735 63.984 62.300 -0.085 0.000 1.027 139 V CB -0.404 31.295 31.823 -0.207 0.000 0.646 139 V HN 0.295 nan 8.190 nan 0.000 0.447 140 L N -0.914 120.166 121.223 -0.238 0.000 2.083 140 L HA -0.174 4.167 4.340 0.001 0.000 0.209 140 L C 2.414 179.181 176.870 -0.172 0.000 1.083 140 L CA 1.351 56.057 54.840 -0.224 0.000 0.752 140 L CB -0.560 41.389 42.059 -0.183 0.000 0.899 140 L HN 0.304 nan 8.230 nan 0.000 0.433 141 L N -0.688 120.516 121.223 -0.033 0.000 2.079 141 L HA -0.220 4.120 4.340 0.001 0.000 0.210 141 L C 2.907 179.696 176.870 -0.135 0.000 1.081 141 L CA 0.901 55.711 54.840 -0.051 0.000 0.752 141 L CB -0.446 41.771 42.059 0.262 0.000 0.896 141 L HN 0.264 nan 8.230 nan 0.000 0.433 142 R N -0.099 120.317 120.500 -0.139 0.000 2.055 142 R HA -0.024 4.317 4.340 0.001 0.000 0.226 142 R C 2.456 178.643 176.300 -0.187 0.000 1.135 142 R CA 1.503 57.459 56.100 -0.239 0.000 0.959 142 R CB -0.791 29.356 30.300 -0.255 0.000 0.854 142 R HN 0.158 nan 8.270 nan 0.000 0.431 143 S N 1.239 116.847 115.700 -0.154 0.000 2.372 143 S HA -0.121 4.349 4.470 0.001 0.000 0.227 143 S C 1.748 176.259 174.600 -0.149 0.000 1.044 143 S CA 1.474 59.594 58.200 -0.134 0.000 1.050 143 S CB -0.221 62.906 63.200 -0.121 0.000 0.901 143 S HN 0.305 nan 8.310 nan 0.000 0.447 144 L N 0.713 121.819 121.223 -0.194 0.000 2.591 144 L HA 0.190 4.530 4.340 0.001 0.000 0.228 144 L C 0.283 177.028 176.870 -0.209 0.000 1.133 144 L CA 0.040 54.753 54.840 -0.211 0.000 0.880 144 L CB -0.585 41.294 42.059 -0.299 0.000 1.033 144 L HN 0.261 nan 8.230 nan 0.000 0.450 145 Q N 1.243 120.926 119.800 -0.196 0.000 2.431 145 Q HA -0.169 4.171 4.340 0.001 0.000 0.344 145 Q C -0.336 175.558 176.000 -0.176 0.000 1.384 145 Q CA 0.543 56.241 55.803 -0.175 0.000 0.984 145 Q CB -0.697 27.958 28.738 -0.138 0.000 1.204 145 Q HN 0.322 nan 8.270 nan 0.000 0.392 146 K N 0.812 121.080 120.400 -0.219 0.000 2.219 146 K HA 0.096 4.417 4.320 0.001 0.000 0.258 146 K C 0.107 176.643 176.600 -0.108 0.000 1.008 146 K CA -0.470 55.684 56.287 -0.221 0.000 0.928 146 K CB 0.424 32.706 32.500 -0.364 0.000 0.983 146 K HN 0.149 nan 8.250 nan 0.000 0.484 147 D N 2.136 122.490 120.400 -0.076 0.000 2.346 147 D HA -0.009 4.631 4.640 0.001 0.000 0.260 147 D C 0.960 177.271 176.300 0.017 0.000 1.252 147 D CA 0.132 54.116 54.000 -0.027 0.000 0.895 147 D CB 0.314 41.101 40.800 -0.022 0.000 1.097 147 D HN 0.352 nan 8.370 nan 0.000 0.489 148 L N 2.863 124.110 121.223 0.041 0.000 2.275 148 L HA -0.145 4.196 4.340 0.001 0.000 0.215 148 L C 2.053 178.964 176.870 0.068 0.000 1.119 148 L CA 0.590 55.486 54.840 0.093 0.000 0.790 148 L CB -0.192 41.950 42.059 0.139 0.000 0.919 148 L HN 0.422 nan 8.230 nan 0.000 0.443 149 Q N 0.250 120.074 119.800 0.040 0.000 2.167 149 Q HA -0.217 4.123 4.340 0.001 0.000 0.202 149 Q C 1.981 177.998 176.000 0.029 0.000 0.970 149 Q CA 1.321 57.138 55.803 0.023 0.000 0.855 149 Q CB 0.043 28.788 28.738 0.011 0.000 0.911 149 Q HN 0.303 nan 8.270 nan 0.000 0.438 150 E N 0.008 120.232 120.200 0.040 0.000 2.107 150 E HA -0.165 4.185 4.350 0.001 0.000 0.191 150 E C 1.595 178.254 176.600 0.099 0.000 0.982 150 E CA 1.229 57.660 56.400 0.052 0.000 0.809 150 E CB -0.119 29.604 29.700 0.037 0.000 0.756 150 E HN 0.295 nan 8.360 nan 0.000 0.459 151 E N -0.550 119.726 120.200 0.127 0.000 2.153 151 E HA -0.124 4.226 4.350 0.001 0.000 0.194 151 E C 1.775 178.485 176.600 0.183 0.000 0.988 151 E CA 1.150 57.680 56.400 0.217 0.000 0.811 151 E CB -0.146 29.701 29.700 0.246 0.000 0.746 151 E HN 0.227 nan 8.360 nan 0.000 0.466 152 M N 0.624 120.265 119.600 0.067 0.000 2.159 152 M HA -0.116 4.364 4.480 0.001 0.000 0.263 152 M C 1.545 177.813 176.300 -0.054 0.000 1.063 152 M CA 1.182 56.462 55.300 -0.033 0.000 1.110 152 M CB -1.004 31.558 32.600 -0.063 0.000 1.374 152 M HN 0.164 nan 8.290 nan 0.000 0.411 153 N N -0.362 118.344 118.700 0.009 0.000 2.142 153 N HA -0.186 4.554 4.740 0.001 0.000 0.186 153 N C 1.684 177.220 175.510 0.043 0.000 1.023 153 N CA 1.121 54.174 53.050 0.005 0.000 0.852 153 N CB -0.732 37.776 38.487 0.035 0.000 0.998 153 N HN 0.385 nan 8.380 nan 0.000 0.424 154 Y N 1.490 121.779 120.300 -0.019 0.000 2.089 154 Y HA -0.141 4.409 4.550 0.001 0.000 0.282 154 Y C 2.296 178.191 175.900 -0.009 0.000 1.139 154 Y CA 1.163 59.265 58.100 0.003 0.000 1.123 154 Y CB -0.656 37.834 38.460 0.049 0.000 0.980 154 Y HN -0.073 nan 8.280 nan 0.000 0.493 155 I N 0.398 120.930 120.570 -0.064 0.000 2.454 155 I HA -0.270 3.901 4.170 0.001 0.000 0.254 155 I C 2.181 178.081 176.117 -0.362 0.000 1.156 155 I CA 1.171 62.332 61.300 -0.232 0.000 1.433 155 I CB -0.610 37.342 38.000 -0.081 0.000 1.082 155 I HN 0.380 nan 8.210 nan 0.000 0.432 156 I N 0.096 120.458 120.570 -0.346 0.000 2.286 156 I HA -0.285 3.885 4.170 0.001 0.000 0.248 156 I C 2.494 178.507 176.117 -0.173 0.000 1.115 156 I CA 1.346 62.401 61.300 -0.410 0.000 1.392 156 I CB -0.731 37.054 38.000 -0.357 0.000 1.065 156 I HN 0.273 nan 8.210 nan 0.000 0.418 157 A N 1.103 123.827 122.820 -0.161 0.000 1.897 157 A HA -0.117 4.203 4.320 0.001 0.000 0.215 157 A C 2.209 179.696 177.584 -0.162 0.000 1.181 157 A CA 0.956 52.924 52.037 -0.115 0.000 0.620 157 A CB -0.430 18.517 19.000 -0.089 0.000 0.821 157 A HN 0.242 nan 8.150 nan 0.000 0.443 158 I N 0.281 120.685 120.570 -0.277 0.000 2.163 158 I HA -0.250 3.920 4.170 0.001 0.000 0.243 158 I C 2.425 178.407 176.117 -0.224 0.000 1.085 158 I CA 1.472 62.613 61.300 -0.265 0.000 1.347 158 I CB -1.191 36.605 38.000 -0.341 0.000 1.044 158 I HN 0.306 nan 8.210 nan 0.000 0.408 159 I N 0.612 121.007 120.570 -0.292 0.000 2.286 159 I HA -0.271 3.899 4.170 0.001 0.000 0.248 159 I C 2.397 178.411 176.117 -0.172 0.000 1.115 159 I CA 1.231 62.324 61.300 -0.345 0.000 1.392 159 I CB -0.376 37.299 38.000 -0.542 0.000 1.065 159 I HN 0.270 nan 8.210 nan 0.000 0.418 160 E N 0.620 120.773 120.200 -0.079 0.000 2.153 160 E HA -0.243 4.108 4.350 0.001 0.000 0.194 160 E C 1.941 178.514 176.600 -0.044 0.000 0.988 160 E CA 1.186 57.562 56.400 -0.040 0.000 0.811 160 E CB 0.006 29.705 29.700 -0.002 0.000 0.746 160 E HN 0.533 nan 8.360 nan 0.000 0.466 161 E N -0.006 120.160 120.200 -0.058 0.000 2.230 161 E HA -0.036 4.314 4.350 0.001 0.000 0.192 161 E C 0.280 176.861 176.600 -0.033 0.000 0.987 161 E CA 0.499 56.876 56.400 -0.039 0.000 0.841 161 E CB 0.392 30.067 29.700 -0.042 0.000 0.783 161 E HN 0.143 nan 8.360 nan 0.000 0.481 162 Q N 0.238 120.003 119.800 -0.058 0.000 3.230 162 Q HA 0.122 4.462 4.340 0.001 0.000 0.303 162 Q C -2.183 173.782 176.000 -0.060 0.000 0.884 162 Q CA -1.129 54.648 55.803 -0.043 0.000 0.859 162 Q CB 1.324 30.038 28.738 -0.040 0.000 1.432 162 Q HN 0.083 nan 8.270 nan 0.000 0.403 163 P HA -0.134 nan 4.420 nan 0.000 0.230 163 P C 0.442 177.868 177.300 0.209 0.000 1.158 163 P CA 0.848 64.026 63.100 0.129 0.000 0.769 163 P CB 0.441 32.222 31.700 0.134 0.000 0.807 164 K N -0.495 119.930 120.400 0.041 0.000 2.372 164 K HA 0.116 4.436 4.320 0.001 0.000 0.200 164 K C 0.670 177.111 176.600 -0.266 0.000 1.022 164 K CA -0.261 55.997 56.287 -0.049 0.000 1.125 164 K CB -0.166 32.376 32.500 0.070 0.000 0.855 164 K HN 0.136 nan 8.250 nan 0.000 0.524 165 N N 0.590 119.166 118.700 -0.206 0.000 2.444 165 N HA 0.009 4.750 4.740 0.001 0.000 0.271 165 N C 0.547 175.946 175.510 -0.184 0.000 1.069 165 N CA 0.123 53.096 53.050 -0.128 0.000 0.965 165 N CB 0.557 39.009 38.487 -0.058 0.000 1.092 165 N HN -0.061 nan 8.380 nan 0.000 0.476 166 Y N 2.564 122.848 120.300 -0.027 0.000 2.200 166 Y HA -0.160 4.391 4.550 0.001 0.000 0.290 166 Y C 2.113 178.033 175.900 0.033 0.000 1.137 166 Y CA 1.299 59.436 58.100 0.062 0.000 1.163 166 Y CB 0.149 38.676 38.460 0.111 0.000 0.988 166 Y HN 0.578 nan 8.280 nan 0.000 0.518 167 Q N -0.292 119.576 119.800 0.113 0.000 2.124 167 Q HA -0.150 4.191 4.340 0.001 0.000 0.202 167 Q C 2.530 178.255 176.000 -0.458 0.000 0.977 167 Q CA 1.979 57.721 55.803 -0.103 0.000 0.850 167 Q CB -0.877 27.790 28.738 -0.119 0.000 0.901 167 Q HN 0.546 nan 8.270 nan 0.000 0.429 168 V N -3.369 116.228 119.914 -0.529 0.000 2.515 168 V HA -0.149 3.971 4.120 0.001 0.000 0.250 168 V C 1.559 177.351 176.094 -0.503 0.000 1.058 168 V CA 1.332 63.193 62.300 -0.732 0.000 1.064 168 V CB -0.961 30.485 31.823 -0.629 0.000 0.675 168 V HN 0.351 nan 8.190 nan 0.000 0.461 169 W N 0.220 121.348 121.300 -0.286 0.000 2.436 169 W HA 0.049 4.710 4.660 0.001 0.000 0.284 169 W C 2.652 179.070 176.519 -0.168 0.000 1.225 169 W CA 1.352 58.559 57.345 -0.230 0.000 1.271 169 W CB -0.459 28.912 29.460 -0.149 0.000 1.114 169 W HN 0.442 nan 8.180 nan 0.000 0.559 170 H N -1.471 117.614 119.070 0.025 0.000 2.357 170 H HA -0.209 4.348 4.556 0.001 0.000 0.301 170 H C 2.091 177.345 175.328 -0.123 0.000 1.082 170 H CA 2.453 58.480 56.048 -0.035 0.000 1.342 170 H CB -0.515 29.246 29.762 -0.001 0.000 1.389 170 H HN 0.154 nan 8.280 nan 0.000 0.511 171 H N 0.310 119.144 119.070 -0.394 0.000 2.321 171 H HA -0.061 4.496 4.556 0.001 0.000 0.300 171 H C 2.611 177.693 175.328 -0.411 0.000 1.087 171 H CA 2.045 57.828 56.048 -0.442 0.000 1.319 171 H CB -0.102 29.344 29.762 -0.526 0.000 1.379 171 H HN 0.238 nan 8.280 nan 0.000 0.501 172 R N 0.249 120.538 120.500 -0.353 0.000 2.096 172 R HA -0.147 4.194 4.340 0.001 0.000 0.235 172 R C 2.549 178.687 176.300 -0.269 0.000 1.127 172 R CA 1.602 57.489 56.100 -0.355 0.000 0.968 172 R CB -0.167 29.881 30.300 -0.420 0.000 0.861 172 R HN 0.326 nan 8.270 nan 0.000 0.440 173 R N 0.054 120.403 120.500 -0.252 0.000 2.081 173 R HA -0.098 4.242 4.340 0.001 0.000 0.235 173 R C 2.070 178.107 176.300 -0.438 0.000 1.131 173 R CA 1.602 57.503 56.100 -0.331 0.000 0.960 173 R CB -0.201 29.784 30.300 -0.526 0.000 0.856 173 R HN 0.104 nan 8.270 nan 0.000 0.436 174 V N 1.534 121.086 119.914 -0.603 0.000 2.332 174 V HA -0.271 3.850 4.120 0.001 0.000 0.248 174 V C 2.408 177.999 176.094 -0.838 0.000 1.055 174 V CA 1.766 63.617 62.300 -0.749 0.000 1.038 174 V CB -0.423 30.836 31.823 -0.941 0.000 0.651 174 V HN 0.355 nan 8.190 nan 0.000 0.450 175 L N -0.511 120.293 121.223 -0.699 0.000 2.017 175 L HA -0.168 4.172 4.340 0.001 0.000 0.208 175 L C 2.498 179.325 176.870 -0.073 0.000 1.073 175 L CA 1.341 55.941 54.840 -0.400 0.000 0.745 175 L CB -0.700 41.171 42.059 -0.313 0.000 0.894 175 L HN 0.207 nan 8.230 nan 0.000 0.432 176 V N -0.155 119.756 119.914 -0.005 0.000 2.407 176 V HA -0.277 3.844 4.120 0.001 0.000 0.248 176 V C 2.348 178.651 176.094 0.349 0.000 1.055 176 V CA 1.756 64.164 62.300 0.181 0.000 1.049 176 V CB -0.497 31.523 31.823 0.328 0.000 0.662 176 V HN 0.455 nan 8.190 nan 0.000 0.455 177 E N -1.029 119.377 120.200 0.342 0.000 2.077 177 E HA -0.227 4.124 4.350 0.001 0.000 0.193 177 E C 2.120 178.957 176.600 0.396 0.000 0.989 177 E CA 1.599 58.242 56.400 0.406 0.000 0.800 177 E CB -0.174 29.683 29.700 0.263 0.000 0.746 177 E HN 0.646 nan 8.360 nan 0.000 0.452 178 W N 0.706 122.081 121.300 0.124 0.000 2.355 178 W HA -0.087 4.573 4.660 0.001 0.000 0.309 178 W C 1.971 178.536 176.519 0.077 0.000 1.206 178 W CA 0.741 58.132 57.345 0.077 0.000 1.284 178 W CB -0.873 28.605 29.460 0.031 0.000 1.145 178 W HN 0.106 nan 8.180 nan 0.000 0.502 179 L N 0.451 121.867 121.223 0.323 0.000 2.395 179 L HA -0.052 4.288 4.340 0.001 0.000 0.218 179 L C 1.153 178.129 176.870 0.177 0.000 1.130 179 L CA 0.659 55.614 54.840 0.192 0.000 0.826 179 L CB -0.624 41.509 42.059 0.124 0.000 0.941 179 L HN -0.148 nan 8.230 nan 0.000 0.451 180 K N 0.810 121.369 120.400 0.265 0.000 3.016 180 K HA -0.233 4.087 4.320 0.001 0.000 0.262 180 K C -0.239 176.476 176.600 0.193 0.000 1.043 180 K CA 0.865 57.368 56.287 0.359 0.000 0.761 180 K CB -1.744 30.916 32.500 0.268 0.000 1.230 180 K HN 0.382 nan 8.250 nan 0.000 0.485 181 D N 0.192 120.589 120.400 -0.006 0.000 2.454 181 D HA 0.246 4.886 4.640 0.001 0.000 0.247 181 D C -1.766 174.317 176.300 -0.361 0.000 1.129 181 D CA -1.950 51.959 54.000 -0.153 0.000 0.877 181 D CB 1.264 42.030 40.800 -0.057 0.000 1.082 181 D HN -0.073 nan 8.370 nan 0.000 0.537 182 P HA 0.059 nan 4.420 nan 0.000 0.268 182 P C 0.873 177.988 177.300 -0.308 0.000 1.329 182 P CA -0.019 62.702 63.100 -0.633 0.000 0.899 182 P CB 0.312 31.314 31.700 -1.163 0.000 1.378 183 S N 0.100 115.672 115.700 -0.212 0.000 2.420 183 S HA -0.215 4.256 4.470 0.001 0.000 0.237 183 S C 1.907 176.455 174.600 -0.087 0.000 1.023 183 S CA 1.120 59.245 58.200 -0.125 0.000 0.991 183 S CB -0.887 62.261 63.200 -0.087 0.000 0.792 183 S HN 0.241 nan 8.310 nan 0.000 0.488 184 Q N -0.178 119.575 119.800 -0.079 0.000 2.391 184 Q HA 0.092 4.433 4.340 0.001 0.000 0.211 184 Q C 1.890 177.903 176.000 0.022 0.000 0.908 184 Q CA 0.320 56.103 55.803 -0.033 0.000 0.920 184 Q CB 0.084 28.791 28.738 -0.051 0.000 1.056 184 Q HN 0.482 nan 8.270 nan 0.000 0.523 185 E N 1.308 121.514 120.200 0.010 0.000 2.033 185 E HA -0.211 4.140 4.350 0.001 0.000 0.199 185 E C 2.030 178.693 176.600 0.105 0.000 1.011 185 E CA 1.136 57.606 56.400 0.117 0.000 0.815 185 E CB -0.428 29.313 29.700 0.068 0.000 0.755 185 E HN 0.357 nan 8.360 nan 0.000 0.451 186 L N 0.635 121.843 121.223 -0.026 0.000 2.079 186 L HA -0.190 4.150 4.340 0.001 0.000 0.210 186 L C 2.637 179.434 176.870 -0.122 0.000 1.081 186 L CA 1.421 56.193 54.840 -0.114 0.000 0.752 186 L CB -0.412 41.544 42.059 -0.171 0.000 0.896 186 L HN 0.212 nan 8.230 nan 0.000 0.433 187 E N -0.029 120.144 120.200 -0.047 0.000 2.107 187 E HA -0.226 4.124 4.350 0.001 0.000 0.191 187 E C 2.148 178.758 176.600 0.016 0.000 0.982 187 E CA 0.793 57.174 56.400 -0.031 0.000 0.809 187 E CB -0.017 29.681 29.700 -0.003 0.000 0.756 187 E HN 0.368 nan 8.360 nan 0.000 0.459 188 F N 1.526 121.442 119.950 -0.056 0.000 2.102 188 F HA -0.151 4.377 4.527 0.001 0.000 0.298 188 F C 1.885 177.670 175.800 -0.025 0.000 1.105 188 F CA 1.420 59.394 58.000 -0.043 0.000 1.239 188 F CB -0.284 38.691 39.000 -0.042 0.000 0.991 188 F HN -0.027 nan 8.300 nan 0.000 0.474 189 I N 0.519 120.977 120.570 -0.186 0.000 2.226 189 I HA -0.296 3.875 4.170 0.001 0.000 0.245 189 I C 2.699 178.626 176.117 -0.316 0.000 1.100 189 I CA 1.222 62.352 61.300 -0.285 0.000 1.374 189 I CB -0.986 36.959 38.000 -0.091 0.000 1.057 189 I HN 0.270 nan 8.210 nan 0.000 0.413 190 A N 0.418 123.092 122.820 -0.244 0.000 1.972 190 A HA -0.233 4.087 4.320 0.001 0.000 0.219 190 A C 1.905 179.420 177.584 -0.114 0.000 1.169 190 A CA 2.005 53.955 52.037 -0.145 0.000 0.635 190 A CB -0.506 18.423 19.000 -0.119 0.000 0.810 190 A HN 0.356 nan 8.150 nan 0.000 0.446 191 D N 0.007 120.304 120.400 -0.171 0.000 2.123 191 D HA -0.093 4.547 4.640 0.001 0.000 0.200 191 D C 1.907 178.094 176.300 -0.187 0.000 0.976 191 D CA 0.848 54.760 54.000 -0.147 0.000 0.831 191 D CB -0.239 40.481 40.800 -0.133 0.000 0.974 191 D HN 0.334 nan 8.370 nan 0.000 0.469 192 I N 0.897 121.274 120.570 -0.322 0.000 2.179 192 I HA -0.176 3.994 4.170 0.001 0.000 0.242 192 I C 2.410 178.436 176.117 -0.152 0.000 1.088 192 I CA 0.746 61.895 61.300 -0.251 0.000 1.357 192 I CB -0.934 36.890 38.000 -0.293 0.000 1.051 192 I HN 0.056 nan 8.210 nan 0.000 0.409 193 L N 0.465 121.572 121.223 -0.193 0.000 2.456 193 L HA -0.163 4.177 4.340 0.001 0.000 0.224 193 L C 2.108 178.947 176.870 -0.051 0.000 1.148 193 L CA 0.620 55.366 54.840 -0.157 0.000 0.825 193 L CB -0.589 41.313 42.059 -0.262 0.000 0.937 193 L HN 0.347 nan 8.230 nan 0.000 0.450 194 N N 0.099 118.769 118.700 -0.049 0.000 2.416 194 N HA -0.114 4.626 4.740 0.001 0.000 0.177 194 N C 1.668 177.172 175.510 -0.009 0.000 1.036 194 N CA 0.776 53.817 53.050 -0.015 0.000 0.901 194 N CB 0.301 38.779 38.487 -0.016 0.000 0.976 194 N HN 0.582 nan 8.380 nan 0.000 0.444 195 Q N -1.096 118.692 119.800 -0.020 0.000 2.339 195 Q HA 0.081 4.422 4.340 0.001 0.000 0.205 195 Q C -0.420 175.588 176.000 0.014 0.000 0.925 195 Q CA 0.537 56.338 55.803 -0.004 0.000 0.898 195 Q CB 0.595 29.326 28.738 -0.012 0.000 1.013 195 Q HN -0.007 nan 8.270 nan 0.000 0.504 196 D N -0.341 120.068 120.400 0.015 0.000 2.337 196 D HA 0.293 4.933 4.640 0.001 0.000 0.238 196 D C -0.343 175.994 176.300 0.061 0.000 1.331 196 D CA -0.263 53.764 54.000 0.045 0.000 0.967 196 D CB 1.092 41.924 40.800 0.053 0.000 1.382 196 D HN 0.079 nan 8.370 nan 0.000 0.549 197 A N 3.301 126.179 122.820 0.096 0.000 2.259 197 A HA -0.057 4.263 4.320 0.001 0.000 0.212 197 A C 1.352 179.158 177.584 0.370 0.000 1.178 197 A CA 0.891 53.037 52.037 0.181 0.000 0.734 197 A CB -0.000 19.097 19.000 0.162 0.000 0.774 197 A HN 0.443 nan 8.150 nan 0.000 0.481 198 K N -0.185 120.381 120.400 0.278 0.000 2.469 198 K HA 0.084 4.404 4.320 0.001 0.000 0.204 198 K C 0.054 176.832 176.600 0.297 0.000 1.047 198 K CA -0.410 56.073 56.287 0.327 0.000 1.072 198 K CB 0.280 32.891 32.500 0.186 0.000 0.863 198 K HN 0.309 nan 8.250 nan 0.000 0.530 199 N N 1.418 120.238 118.700 0.200 0.000 2.417 199 N HA -0.119 4.622 4.740 0.001 0.000 0.272 199 N C 0.501 176.083 175.510 0.120 0.000 1.304 199 N CA 0.488 53.609 53.050 0.119 0.000 0.906 199 N CB 0.278 38.785 38.487 0.035 0.000 1.135 199 N HN 0.189 nan 8.380 nan 0.000 0.483 200 Y N 4.779 125.054 120.300 -0.043 0.000 2.165 200 Y HA -0.242 4.309 4.550 0.001 0.000 0.286 200 Y C 2.111 177.823 175.900 -0.314 0.000 1.155 200 Y CA 1.716 59.740 58.100 -0.127 0.000 1.164 200 Y CB 0.033 38.348 38.460 -0.242 0.000 0.978 200 Y HN 0.713 nan 8.280 nan 0.000 0.513 201 H N -1.239 117.665 119.070 -0.277 0.000 2.353 201 H HA -0.148 4.409 4.556 0.001 0.000 0.300 201 H C 2.344 176.995 175.328 -1.129 0.000 1.090 201 H CA 1.268 56.833 56.048 -0.804 0.000 1.327 201 H CB -0.687 28.246 29.762 -1.382 0.000 1.383 201 H HN 0.483 nan 8.280 nan 0.000 0.508 202 A N 0.909 123.201 122.820 -0.880 0.000 1.877 202 A HA -0.176 4.145 4.320 0.001 0.000 0.216 202 A C 2.294 179.591 177.584 -0.479 0.000 1.186 202 A CA 1.355 52.930 52.037 -0.770 0.000 0.620 202 A CB -1.187 17.522 19.000 -0.484 0.000 0.822 202 A HN 0.440 nan 8.150 nan 0.000 0.443 203 W N -0.366 120.756 121.300 -0.297 0.000 2.388 203 W HA -0.125 4.535 4.660 0.001 0.000 0.294 203 W C 2.648 178.986 176.519 -0.301 0.000 1.212 203 W CA 1.383 58.566 57.345 -0.269 0.000 1.271 203 W CB -0.176 29.085 29.460 -0.330 0.000 1.126 203 W HN 0.518 nan 8.180 nan 0.000 0.535 204 Q N -0.390 119.321 119.800 -0.149 0.000 2.050 204 Q HA -0.300 4.041 4.340 0.001 0.000 0.202 204 Q C 2.103 178.113 176.000 0.018 0.000 0.980 204 Q CA 2.080 57.815 55.803 -0.115 0.000 0.840 204 Q CB -0.405 28.269 28.738 -0.107 0.000 0.898 204 Q HN 0.383 nan 8.270 nan 0.000 0.424 205 H N 0.031 119.043 119.070 -0.096 0.000 2.387 205 H HA -0.038 4.519 4.556 0.001 0.000 0.299 205 H C 2.086 177.530 175.328 0.192 0.000 1.090 205 H CA 1.914 58.028 56.048 0.109 0.000 1.332 205 H CB 0.106 29.952 29.762 0.139 0.000 1.386 205 H HN 0.129 nan 8.280 nan 0.000 0.516 206 R N 0.061 120.596 120.500 0.059 0.000 2.081 206 R HA -0.140 4.200 4.340 0.001 0.000 0.235 206 R C 2.240 178.525 176.300 -0.026 0.000 1.131 206 R CA 1.874 57.970 56.100 -0.007 0.000 0.960 206 R CB 0.009 30.275 30.300 -0.056 0.000 0.856 206 R HN 0.533 nan 8.270 nan 0.000 0.436 207 Q N -1.103 118.658 119.800 -0.066 0.000 2.119 207 Q HA -0.219 4.121 4.340 0.001 0.000 0.201 207 Q C 1.717 177.731 176.000 0.023 0.000 0.972 207 Q CA 1.555 57.245 55.803 -0.189 0.000 0.847 207 Q CB -0.221 28.135 28.738 -0.637 0.000 0.903 207 Q HN 0.466 nan 8.270 nan 0.000 0.433 208 W N 0.959 122.201 121.300 -0.096 0.000 2.355 208 W HA -0.198 4.463 4.660 0.001 0.000 0.309 208 W C 1.857 178.352 176.519 -0.039 0.000 1.206 208 W CA 1.292 58.609 57.345 -0.047 0.000 1.284 208 W CB -0.407 29.014 29.460 -0.065 0.000 1.145 208 W HN -0.192 nan 8.180 nan 0.000 0.502 209 V N 1.489 121.266 119.914 -0.228 0.000 2.255 209 V HA -0.347 3.774 4.120 0.001 0.000 0.247 209 V C 2.318 178.230 176.094 -0.304 0.000 1.051 209 V CA 2.309 64.382 62.300 -0.378 0.000 1.018 209 V CB -0.998 30.711 31.823 -0.189 0.000 0.641 209 V HN 0.233 nan 8.190 nan 0.000 0.445 210 I N -0.402 119.990 120.570 -0.298 0.000 2.208 210 I HA -0.337 3.834 4.170 0.001 0.000 0.245 210 I C 2.634 178.329 176.117 -0.703 0.000 1.097 210 I CA 2.014 63.009 61.300 -0.509 0.000 1.363 210 I CB -0.292 37.391 38.000 -0.529 0.000 1.051 210 I HN 0.375 nan 8.210 nan 0.000 0.413 211 Q N 0.786 120.327 119.800 -0.431 0.000 2.049 211 Q HA -0.248 4.093 4.340 0.001 0.000 0.198 211 Q C 2.056 177.911 176.000 -0.243 0.000 0.971 211 Q CA 1.523 57.214 55.803 -0.186 0.000 0.833 211 Q CB 0.024 28.831 28.738 0.115 0.000 0.896 211 Q HN 0.252 nan 8.270 nan 0.000 0.434 212 E N -0.579 119.328 120.200 -0.489 0.000 2.110 212 E HA -0.134 4.216 4.350 0.001 0.000 0.193 212 E C 0.401 176.510 176.600 -0.819 0.000 0.988 212 E CA 1.242 57.205 56.400 -0.728 0.000 0.804 212 E CB -0.013 28.917 29.700 -1.283 0.000 0.745 212 E HN 0.455 nan 8.360 nan 0.000 0.458 213 F N -0.309 119.416 119.950 -0.375 0.000 2.654 213 F HA 0.387 4.915 4.527 0.001 0.000 0.303 213 F C 0.356 176.036 175.800 -0.199 0.000 1.099 213 F CA -0.234 57.617 58.000 -0.249 0.000 1.270 213 F CB 0.169 39.017 39.000 -0.253 0.000 1.024 213 F HN -0.181 nan 8.300 nan 0.000 0.548 214 R N 1.900 122.327 120.500 -0.121 0.000 3.127 214 R HA -0.192 4.149 4.340 0.001 0.000 0.247 214 R C -1.215 174.994 176.300 -0.153 0.000 0.896 214 R CA 0.161 56.216 56.100 -0.076 0.000 0.624 214 R CB -1.495 28.877 30.300 0.119 0.000 1.154 214 R HN 0.440 nan 8.270 nan 0.000 0.474 215 L N 1.665 122.638 121.223 -0.416 0.000 2.959 215 L HA 0.199 4.540 4.340 0.001 0.000 0.236 215 L C 0.766 177.461 176.870 -0.290 0.000 1.296 215 L CA -0.539 54.146 54.840 -0.258 0.000 1.047 215 L CB 0.039 41.970 42.059 -0.213 0.000 1.395 215 L HN 0.388 nan 8.230 nan 0.000 0.492 216 W N -0.710 120.575 121.300 -0.025 0.000 2.576 216 W HA -0.017 4.644 4.660 0.001 0.000 0.270 216 W C 1.806 178.306 176.519 -0.033 0.000 1.255 216 W CA -0.139 57.182 57.345 -0.040 0.000 1.314 216 W CB -0.081 29.328 29.460 -0.084 0.000 1.101 216 W HN 0.311 nan 8.180 nan 0.000 0.595 217 D N 0.681 121.182 120.400 0.169 0.000 2.191 217 D HA -0.251 4.389 4.640 0.001 0.000 0.190 217 D C 0.903 177.243 176.300 0.065 0.000 1.007 217 D CA 1.790 55.844 54.000 0.091 0.000 0.865 217 D CB -0.554 40.278 40.800 0.053 0.000 0.929 217 D HN 0.349 nan 8.370 nan 0.000 0.447 218 N N -1.127 117.606 118.700 0.054 0.000 2.184 218 N HA 0.056 4.796 4.740 0.001 0.000 0.206 218 N C 0.948 176.511 175.510 0.089 0.000 1.151 218 N CA -0.131 52.951 53.050 0.053 0.000 0.878 218 N CB 0.766 39.270 38.487 0.028 0.000 1.014 218 N HN -0.038 nan 8.380 nan 0.000 0.512 219 E N 1.132 121.399 120.200 0.112 0.000 2.106 219 E HA -0.069 4.282 4.350 0.001 0.000 0.192 219 E C 1.591 178.303 176.600 0.188 0.000 0.984 219 E CA 0.717 57.224 56.400 0.179 0.000 0.806 219 E CB -0.052 29.772 29.700 0.208 0.000 0.750 219 E HN 0.221 nan 8.360 nan 0.000 0.458 220 L N 0.898 122.187 121.223 0.110 0.000 2.131 220 L HA -0.133 4.207 4.340 0.001 0.000 0.210 220 L C 2.261 179.131 176.870 0.001 0.000 1.092 220 L CA 1.907 56.764 54.840 0.027 0.000 0.759 220 L CB -0.542 41.499 42.059 -0.030 0.000 0.903 220 L HN 0.279 nan 8.230 nan 0.000 0.435 221 Q N -2.183 117.642 119.800 0.042 0.000 2.187 221 Q HA -0.246 4.095 4.340 0.001 0.000 0.199 221 Q C 2.175 178.219 176.000 0.074 0.000 0.957 221 Q CA 1.341 57.164 55.803 0.033 0.000 0.857 221 Q CB -0.279 28.486 28.738 0.045 0.000 0.929 221 Q HN 0.616 nan 8.270 nan 0.000 0.453 222 Y N 0.347 120.650 120.300 0.005 0.000 2.200 222 Y HA -0.175 4.375 4.550 0.001 0.000 0.290 222 Y C 1.941 177.856 175.900 0.026 0.000 1.137 222 Y CA 1.282 59.396 58.100 0.023 0.000 1.163 222 Y CB -0.290 38.199 38.460 0.048 0.000 0.988 222 Y HN -0.071 nan 8.280 nan 0.000 0.518 223 V N 0.518 120.435 119.914 0.004 0.000 2.343 223 V HA -0.295 3.826 4.120 0.001 0.000 0.247 223 V C 2.070 178.036 176.094 -0.213 0.000 1.051 223 V CA 2.279 64.502 62.300 -0.127 0.000 1.036 223 V CB -0.610 31.162 31.823 -0.085 0.000 0.654 223 V HN 0.381 nan 8.190 nan 0.000 0.451 224 D N -0.706 119.598 120.400 -0.160 0.000 2.144 224 D HA -0.202 4.439 4.640 0.001 0.000 0.199 224 D C 2.179 178.413 176.300 -0.110 0.000 0.984 224 D CA 1.411 55.333 54.000 -0.130 0.000 0.834 224 D CB -0.172 40.572 40.800 -0.094 0.000 0.955 224 D HN 0.554 nan 8.370 nan 0.000 0.465 225 Q N 0.333 120.058 119.800 -0.125 0.000 2.050 225 Q HA -0.116 4.224 4.340 0.001 0.000 0.202 225 Q C 2.350 178.252 176.000 -0.163 0.000 0.980 225 Q CA 0.837 56.568 55.803 -0.120 0.000 0.840 225 Q CB -0.105 28.567 28.738 -0.109 0.000 0.898 225 Q HN 0.291 nan 8.270 nan 0.000 0.424 226 L N 0.483 121.548 121.223 -0.264 0.000 2.156 226 L HA -0.127 4.214 4.340 0.001 0.000 0.208 226 L C 2.378 179.150 176.870 -0.163 0.000 1.095 226 L CA 0.471 55.177 54.840 -0.224 0.000 0.770 226 L CB -0.203 41.691 42.059 -0.276 0.000 0.914 226 L HN 0.310 nan 8.230 nan 0.000 0.439 227 L N -0.498 120.603 121.223 -0.203 0.000 2.291 227 L HA -0.165 4.176 4.340 0.001 0.000 0.214 227 L C 2.437 179.246 176.870 -0.102 0.000 1.120 227 L CA 0.990 55.706 54.840 -0.208 0.000 0.799 227 L CB -0.247 41.611 42.059 -0.334 0.000 0.925 227 L HN 0.231 nan 8.230 nan 0.000 0.446 228 K N -0.110 120.243 120.400 -0.079 0.000 2.116 228 K HA -0.109 4.211 4.320 0.001 0.000 0.203 228 K C 1.882 178.464 176.600 -0.029 0.000 1.052 228 K CA 0.900 57.162 56.287 -0.042 0.000 0.952 228 K CB 0.097 32.577 32.500 -0.033 0.000 0.729 228 K HN 0.312 nan 8.250 nan 0.000 0.446 229 E N 0.420 120.596 120.200 -0.039 0.000 2.106 229 E HA -0.141 4.210 4.350 0.001 0.000 0.192 229 E C -0.032 176.567 176.600 -0.002 0.000 0.984 229 E CA 0.868 57.256 56.400 -0.020 0.000 0.806 229 E CB 0.204 29.887 29.700 -0.028 0.000 0.750 229 E HN 0.099 nan 8.360 nan 0.000 0.458 230 D N -0.695 119.703 120.400 -0.003 0.000 2.362 230 D HA -0.017 4.624 4.640 0.001 0.000 0.232 230 D C -0.088 176.237 176.300 0.043 0.000 1.329 230 D CA -0.183 53.834 54.000 0.028 0.000 0.944 230 D CB 1.093 41.916 40.800 0.039 0.000 1.471 230 D HN -0.124 nan 8.370 nan 0.000 0.533 231 V N 4.408 124.363 119.914 0.069 0.000 3.078 231 V HA -0.011 4.110 4.120 0.001 0.000 0.265 231 V C 1.674 177.945 176.094 0.296 0.000 1.122 231 V CA 1.486 63.878 62.300 0.153 0.000 1.141 231 V CB -0.342 31.566 31.823 0.141 0.000 0.735 231 V HN 0.447 nan 8.190 nan 0.000 0.498 232 R N 0.250 120.859 120.500 0.182 0.000 2.317 232 R HA 0.121 4.462 4.340 0.001 0.000 0.208 232 R C 0.743 177.140 176.300 0.162 0.000 0.914 232 R CA -0.182 56.016 56.100 0.162 0.000 1.060 232 R CB -0.127 30.237 30.300 0.107 0.000 1.015 232 R HN 0.371 nan 8.270 nan 0.000 0.498 233 N N 1.743 120.538 118.700 0.159 0.000 2.400 233 N HA -0.075 4.666 4.740 0.001 0.000 0.267 233 N C 0.444 176.044 175.510 0.149 0.000 1.208 233 N CA 0.275 53.390 53.050 0.109 0.000 0.951 233 N CB 0.592 39.112 38.487 0.055 0.000 1.227 233 N HN 0.042 nan 8.380 nan 0.000 0.488 234 N N 1.932 120.697 118.700 0.107 0.000 2.272 234 N HA -0.105 4.635 4.740 0.001 0.000 0.185 234 N C 1.102 176.595 175.510 -0.028 0.000 1.014 234 N CA 1.270 54.373 53.050 0.090 0.000 0.870 234 N CB 0.240 38.742 38.487 0.025 0.000 0.975 234 N HN 0.378 nan 8.380 nan 0.000 0.433 235 S N -1.053 114.534 115.700 -0.189 0.000 2.383 235 S HA -0.055 4.416 4.470 0.001 0.000 0.227 235 S C 1.932 176.040 174.600 -0.819 0.000 1.026 235 S CA 0.922 58.773 58.200 -0.583 0.000 0.981 235 S CB -0.157 62.561 63.200 -0.803 0.000 0.818 235 S HN 0.187 nan 8.310 nan 0.000 0.472 236 V N -0.231 119.357 119.914 -0.543 0.000 2.453 236 V HA -0.103 4.018 4.120 0.001 0.000 0.247 236 V C 1.805 177.665 176.094 -0.390 0.000 1.048 236 V CA 1.162 63.154 62.300 -0.514 0.000 1.049 236 V CB -0.756 30.863 31.823 -0.340 0.000 0.672 236 V HN 0.566 nan 8.190 nan 0.000 0.457 237 W N 0.611 121.767 121.300 -0.240 0.000 2.388 237 W HA -0.127 4.533 4.660 0.001 0.000 0.294 237 W C 2.488 178.938 176.519 -0.114 0.000 1.212 237 W CA 1.606 58.825 57.345 -0.210 0.000 1.271 237 W CB -0.496 28.866 29.460 -0.164 0.000 1.126 237 W HN 0.306 nan 8.180 nan 0.000 0.535 238 N N 0.208 118.946 118.700 0.064 0.000 2.142 238 N HA -0.244 4.497 4.740 0.001 0.000 0.186 238 N C 1.742 177.313 175.510 0.101 0.000 1.023 238 N CA 1.712 54.804 53.050 0.070 0.000 0.852 238 N CB -0.323 38.115 38.487 -0.082 0.000 0.998 238 N HN 0.020 nan 8.380 nan 0.000 0.424 239 Q N 0.784 120.528 119.800 -0.093 0.000 2.084 239 Q HA -0.077 4.263 4.340 0.001 0.000 0.202 239 Q C 2.106 178.243 176.000 0.229 0.000 0.978 239 Q CA 1.440 57.282 55.803 0.065 0.000 0.844 239 Q CB -0.255 28.432 28.738 -0.084 0.000 0.898 239 Q HN 0.343 nan 8.270 nan 0.000 0.426 240 R N -0.951 119.591 120.500 0.070 0.000 2.083 240 R HA -0.221 4.119 4.340 0.001 0.000 0.237 240 R C 2.373 178.829 176.300 0.259 0.000 1.137 240 R CA 1.745 57.875 56.100 0.050 0.000 0.951 240 R CB -0.516 29.654 30.300 -0.216 0.000 0.851 240 R HN 0.519 nan 8.270 nan 0.000 0.434 241 H N -0.386 118.905 119.070 0.368 0.000 2.423 241 H HA -0.168 4.388 4.556 0.001 0.000 0.297 241 H C 1.781 177.340 175.328 0.386 0.000 1.075 241 H CA 1.723 58.088 56.048 0.528 0.000 1.342 241 H CB -0.182 29.893 29.762 0.522 0.000 1.395 241 H HN 0.270 nan 8.280 nan 0.000 0.530 242 F N 1.084 121.204 119.950 0.284 0.000 2.102 242 F HA -0.168 4.360 4.527 0.001 0.000 0.298 242 F C 2.288 178.209 175.800 0.202 0.000 1.105 242 F CA 1.378 59.526 58.000 0.247 0.000 1.239 242 F CB -0.766 38.384 39.000 0.251 0.000 0.991 242 F HN -0.044 nan 8.300 nan 0.000 0.474 243 V N 1.041 121.004 119.914 0.083 0.000 2.270 243 V HA -0.305 3.816 4.120 0.001 0.000 0.245 243 V C 2.511 178.450 176.094 -0.257 0.000 1.043 243 V CA 2.258 64.546 62.300 -0.021 0.000 1.014 243 V CB -0.657 31.255 31.823 0.147 0.000 0.645 243 V HN 0.374 nan 8.190 nan 0.000 0.447 244 I N 1.145 121.585 120.570 -0.217 0.000 2.179 244 I HA -0.234 3.936 4.170 0.001 0.000 0.242 244 I C 2.613 178.421 176.117 -0.516 0.000 1.088 244 I CA 1.980 63.039 61.300 -0.402 0.000 1.357 244 I CB -0.535 37.170 38.000 -0.492 0.000 1.051 244 I HN 0.487 nan 8.210 nan 0.000 0.409 245 S N 0.221 115.667 115.700 -0.424 0.000 2.507 245 S HA -0.065 4.406 4.470 0.001 0.000 0.235 245 S C 1.476 175.867 174.600 -0.349 0.000 0.988 245 S CA 0.791 58.803 58.200 -0.314 0.000 0.944 245 S CB -0.356 62.721 63.200 -0.205 0.000 0.762 245 S HN 0.434 nan 8.310 nan 0.000 0.526 246 N N 1.073 119.446 118.700 -0.544 0.000 2.236 246 N HA 0.118 4.859 4.740 0.001 0.000 0.196 246 N C 1.140 176.078 175.510 -0.954 0.000 1.114 246 N CA 1.090 53.674 53.050 -0.777 0.000 0.859 246 N CB 0.840 38.612 38.487 -1.192 0.000 0.982 246 N HN 0.810 nan 8.380 nan 0.000 0.493 247 T N -2.709 111.411 114.554 -0.724 0.000 3.066 247 T HA -0.007 4.344 4.350 0.001 0.000 0.176 247 T C 1.950 176.417 174.700 -0.389 0.000 0.826 247 T CA 0.919 62.660 62.100 -0.597 0.000 1.280 247 T CB -0.710 67.861 68.868 -0.495 0.000 2.214 247 T HN 0.006 nan 8.240 nan 0.000 0.399 248 T N -0.320 114.032 114.554 -0.336 0.000 2.821 248 T HA 0.404 4.754 4.350 0.001 0.000 0.267 248 T C 1.513 176.052 174.700 -0.269 0.000 1.046 248 T CA 1.092 63.032 62.100 -0.267 0.000 1.139 248 T CB -1.358 67.362 68.868 -0.245 0.000 0.871 248 T HN 1.751 nan 8.240 nan 0.000 0.454 249 G N 0.216 108.801 108.800 -0.358 0.000 2.728 249 G HA2 -0.140 3.821 3.960 0.001 0.000 0.294 249 G HA3 -0.140 3.821 3.960 0.001 0.000 0.294 249 G C -0.214 174.464 174.900 -0.369 0.000 1.342 249 G CA -0.140 44.786 45.100 -0.289 0.000 0.866 249 G HN 0.361 nan 8.290 nan 0.000 0.534 250 Y N 0.417 120.666 120.300 -0.086 0.000 2.481 250 Y HA 0.265 4.815 4.550 0.001 0.000 0.247 250 Y C 2.756 178.637 175.900 -0.031 0.000 1.151 250 Y CA 0.959 59.024 58.100 -0.058 0.000 1.238 250 Y CB 0.693 39.121 38.460 -0.053 0.000 1.179 250 Y HN 0.746 nan 8.280 nan 0.000 0.524 251 S N -1.122 114.628 115.700 0.083 0.000 2.507 251 S HA -0.120 4.350 4.470 0.001 0.000 0.235 251 S C 0.561 175.182 174.600 0.035 0.000 0.988 251 S CA 0.559 58.794 58.200 0.060 0.000 0.944 251 S CB -0.263 62.956 63.200 0.032 0.000 0.762 251 S HN 0.284 nan 8.310 nan 0.000 0.526 252 D N 1.704 122.108 120.400 0.006 0.000 2.352 252 D HA 0.228 4.869 4.640 0.001 0.000 0.245 252 D C 1.077 177.388 176.300 0.018 0.000 1.224 252 D CA -0.364 53.633 54.000 -0.005 0.000 0.879 252 D CB 0.577 41.353 40.800 -0.041 0.000 1.057 252 D HN 0.140 nan 8.370 nan 0.000 0.491 253 R N 2.868 123.389 120.500 0.034 0.000 2.154 253 R HA -0.215 4.125 4.340 0.001 0.000 0.248 253 R C 1.766 178.088 176.300 0.036 0.000 1.155 253 R CA 1.539 57.669 56.100 0.051 0.000 0.979 253 R CB -0.147 30.186 30.300 0.055 0.000 0.869 253 R HN 0.500 nan 8.270 nan 0.000 0.452 254 A N 0.403 123.233 122.820 0.016 0.000 1.929 254 A HA -0.063 4.257 4.320 0.001 0.000 0.216 254 A C 2.313 179.898 177.584 0.003 0.000 1.176 254 A CA 1.056 53.098 52.037 0.008 0.000 0.628 254 A CB -0.174 18.823 19.000 -0.005 0.000 0.816 254 A HN 0.109 nan 8.150 nan 0.000 0.444 255 V N -0.348 119.559 119.914 -0.012 0.000 2.323 255 V HA -0.179 3.941 4.120 0.001 0.000 0.244 255 V C 2.438 178.553 176.094 0.034 0.000 1.041 255 V CA 1.709 63.990 62.300 -0.032 0.000 1.025 255 V CB -0.772 30.985 31.823 -0.110 0.000 0.656 255 V HN 0.556 nan 8.190 nan 0.000 0.451 256 L N 0.625 121.893 121.223 0.075 0.000 2.013 256 L HA -0.225 4.115 4.340 0.001 0.000 0.212 256 L C 2.477 179.387 176.870 0.067 0.000 1.073 256 L CA 2.492 57.404 54.840 0.121 0.000 0.753 256 L CB -0.730 41.383 42.059 0.091 0.000 0.890 256 L HN 0.505 nan 8.230 nan 0.000 0.432 257 E N -0.716 119.511 120.200 0.045 0.000 2.077 257 E HA -0.294 4.056 4.350 0.001 0.000 0.193 257 E C 2.447 179.077 176.600 0.050 0.000 0.989 257 E CA 1.152 57.572 56.400 0.033 0.000 0.800 257 E CB -0.237 29.483 29.700 0.032 0.000 0.746 257 E HN 0.486 nan 8.360 nan 0.000 0.452 258 R N 0.261 120.793 120.500 0.053 0.000 2.091 258 R HA -0.167 4.174 4.340 0.001 0.000 0.238 258 R C 2.062 178.437 176.300 0.124 0.000 1.136 258 R CA 1.672 57.810 56.100 0.063 0.000 0.959 258 R CB -0.034 30.279 30.300 0.022 0.000 0.856 258 R HN 0.159 nan 8.270 nan 0.000 0.437 259 E N 0.146 120.437 120.200 0.153 0.000 2.047 259 E HA -0.119 4.231 4.350 0.001 0.000 0.191 259 E C 2.122 178.899 176.600 0.296 0.000 0.987 259 E CA 1.103 57.674 56.400 0.286 0.000 0.799 259 E CB -0.281 29.654 29.700 0.392 0.000 0.752 259 E HN 0.193 nan 8.360 nan 0.000 0.449 260 V N 1.446 121.444 119.914 0.141 0.000 2.343 260 V HA -0.263 3.857 4.120 0.001 0.000 0.247 260 V C 2.552 178.671 176.094 0.043 0.000 1.051 260 V CA 1.898 64.225 62.300 0.045 0.000 1.036 260 V CB -0.463 31.325 31.823 -0.059 0.000 0.654 260 V HN 0.198 nan 8.190 nan 0.000 0.451 261 Q N -0.576 119.263 119.800 0.064 0.000 2.084 261 Q HA -0.231 4.109 4.340 0.001 0.000 0.202 261 Q C 2.031 178.079 176.000 0.079 0.000 0.978 261 Q CA 2.046 57.875 55.803 0.043 0.000 0.844 261 Q CB -0.654 28.114 28.738 0.049 0.000 0.898 261 Q HN 0.741 nan 8.270 nan 0.000 0.426 262 Y N 0.116 120.436 120.300 0.034 0.000 2.181 262 Y HA -0.195 4.356 4.550 0.001 0.000 0.288 262 Y C 2.009 177.954 175.900 0.075 0.000 1.146 262 Y CA 2.245 60.373 58.100 0.046 0.000 1.164 262 Y CB -0.454 38.042 38.460 0.062 0.000 0.982 262 Y HN 0.143 nan 8.280 nan 0.000 0.515 263 T N 1.282 115.949 114.554 0.189 0.000 2.777 263 T HA -0.170 4.181 4.350 0.001 0.000 0.266 263 T C 2.017 176.609 174.700 -0.180 0.000 1.040 263 T CA 1.720 63.876 62.100 0.093 0.000 1.141 263 T CB -0.567 68.424 68.868 0.206 0.000 0.868 263 T HN 0.317 nan 8.240 nan 0.000 0.444 264 L N 0.841 121.949 121.223 -0.193 0.000 2.127 264 L HA -0.100 4.241 4.340 0.001 0.000 0.211 264 L C 2.837 179.568 176.870 -0.231 0.000 1.089 264 L CA 1.027 55.704 54.840 -0.273 0.000 0.757 264 L CB -0.490 41.440 42.059 -0.215 0.000 0.899 264 L HN 0.149 nan 8.230 nan 0.000 0.434 265 E N -0.415 119.671 120.200 -0.190 0.000 2.106 265 E HA -0.155 4.195 4.350 0.001 0.000 0.192 265 E C 2.247 178.734 176.600 -0.189 0.000 0.984 265 E CA 1.036 57.331 56.400 -0.174 0.000 0.806 265 E CB -0.122 29.482 29.700 -0.161 0.000 0.750 265 E HN 0.384 nan 8.360 nan 0.000 0.458 266 M N -0.041 119.413 119.600 -0.244 0.000 2.200 266 M HA -0.002 4.478 4.480 0.001 0.000 0.265 266 M C 2.413 178.639 176.300 -0.123 0.000 1.066 266 M CA 0.845 56.046 55.300 -0.164 0.000 1.127 266 M CB -0.710 31.846 32.600 -0.072 0.000 1.379 266 M HN 0.071 nan 8.290 nan 0.000 0.420 267 I N 0.001 120.433 120.570 -0.231 0.000 2.226 267 I HA -0.310 3.860 4.170 0.001 0.000 0.245 267 I C 2.328 178.407 176.117 -0.064 0.000 1.100 267 I CA 1.209 62.352 61.300 -0.261 0.000 1.374 267 I CB -0.350 37.291 38.000 -0.597 0.000 1.057 267 I HN 0.317 nan 8.210 nan 0.000 0.413 268 K N 0.309 120.651 120.400 -0.096 0.000 2.097 268 K HA -0.181 4.140 4.320 0.001 0.000 0.206 268 K C 2.000 178.689 176.600 0.149 0.000 1.049 268 K CA 1.229 57.517 56.287 0.002 0.000 0.933 268 K CB -0.094 32.333 32.500 -0.122 0.000 0.717 268 K HN 0.126 nan 8.250 nan 0.000 0.442 269 L N -0.102 121.152 121.223 0.052 0.000 2.072 269 L HA -0.087 4.254 4.340 0.001 0.000 0.205 269 L C 0.629 177.548 176.870 0.082 0.000 1.079 269 L CA 1.282 56.157 54.840 0.057 0.000 0.752 269 L CB 0.219 42.285 42.059 0.013 0.000 0.906 269 L HN -0.147 nan 8.230 nan 0.000 0.436 270 V N 0.762 120.729 119.914 0.090 0.000 2.558 270 V HA 0.203 4.323 4.120 0.001 0.000 0.261 270 V C -1.569 174.626 176.094 0.168 0.000 0.958 270 V CA -0.779 61.593 62.300 0.121 0.000 0.852 270 V CB 1.321 33.206 31.823 0.104 0.000 1.067 270 V HN 0.044 nan 8.190 nan 0.000 0.468 271 P HA -0.176 nan 4.420 nan 0.000 0.218 271 P C 0.553 178.142 177.300 0.483 0.000 1.148 271 P CA 1.205 64.522 63.100 0.362 0.000 0.822 271 P CB 0.292 32.211 31.700 0.364 0.000 0.784 272 H N 0.314 119.565 119.070 0.301 0.000 2.820 272 H HA 0.378 4.935 4.556 0.001 0.000 0.248 272 H C -0.580 174.947 175.328 0.331 0.000 1.714 272 H CA -0.454 55.816 56.048 0.370 0.000 1.334 272 H CB -1.147 28.752 29.762 0.229 0.000 1.693 272 H HN -0.105 nan 8.280 nan 0.000 0.548 273 N N 2.319 121.110 118.700 0.151 0.000 2.607 273 N HA 0.015 4.755 4.740 0.001 0.000 0.271 273 N C 0.598 175.901 175.510 -0.344 0.000 1.142 273 N CA -0.411 52.599 53.050 -0.068 0.000 0.810 273 N CB 0.915 39.386 38.487 -0.028 0.000 1.306 273 N HN 0.630 nan 8.380 nan 0.000 0.536 274 E N 1.387 121.149 120.200 -0.730 0.000 2.118 274 E HA -0.164 4.186 4.350 0.001 0.000 0.195 274 E C 0.717 177.044 176.600 -0.455 0.000 0.992 274 E CA 1.365 57.213 56.400 -0.920 0.000 0.804 274 E CB 0.312 29.588 29.700 -0.705 0.000 0.741 274 E HN 0.605 nan 8.360 nan 0.000 0.458 275 S N 0.285 115.739 115.700 -0.410 0.000 2.359 275 S HA -0.214 4.257 4.470 0.001 0.000 0.224 275 S C 2.025 176.071 174.600 -0.923 0.000 1.035 275 S CA 1.150 59.041 58.200 -0.515 0.000 1.018 275 S CB -0.312 62.629 63.200 -0.431 0.000 0.876 275 S HN 0.492 nan 8.310 nan 0.000 0.448 276 A N 0.495 122.639 122.820 -1.125 0.000 1.877 276 A HA -0.124 4.196 4.320 0.001 0.000 0.216 276 A C 1.872 179.035 177.584 -0.702 0.000 1.186 276 A CA 1.402 52.629 52.037 -1.351 0.000 0.620 276 A CB -1.104 17.334 19.000 -0.936 0.000 0.822 276 A HN 0.677 nan 8.150 nan 0.000 0.443 277 W N 0.320 121.368 121.300 -0.420 0.000 2.363 277 W HA -0.112 4.548 4.660 0.001 0.000 0.296 277 W C 2.094 178.556 176.519 -0.096 0.000 1.212 277 W CA 1.053 58.283 57.345 -0.190 0.000 1.260 277 W CB -0.259 29.114 29.460 -0.144 0.000 1.131 277 W HN 0.318 nan 8.180 nan 0.000 0.530 278 N N -0.857 117.851 118.700 0.013 0.000 2.244 278 N HA -0.214 4.526 4.740 0.001 0.000 0.183 278 N C 1.355 176.873 175.510 0.013 0.000 1.016 278 N CA 1.300 54.355 53.050 0.009 0.000 0.866 278 N CB -0.997 37.455 38.487 -0.058 0.000 0.980 278 N HN 0.223 nan 8.380 nan 0.000 0.430 279 Y N 1.260 121.458 120.300 -0.170 0.000 2.133 279 Y HA -0.101 4.449 4.550 0.001 0.000 0.287 279 Y C 2.215 178.099 175.900 -0.027 0.000 1.134 279 Y CA 0.967 59.023 58.100 -0.074 0.000 1.133 279 Y CB -0.616 37.817 38.460 -0.045 0.000 0.987 279 Y HN -0.025 nan 8.280 nan 0.000 0.502 280 L N 1.232 122.444 121.223 -0.019 0.000 2.013 280 L HA -0.228 4.113 4.340 0.001 0.000 0.212 280 L C 2.427 179.350 176.870 0.089 0.000 1.073 280 L CA 2.385 57.203 54.840 -0.037 0.000 0.753 280 L CB -0.976 41.026 42.059 -0.094 0.000 0.890 280 L HN 0.286 nan 8.230 nan 0.000 0.432 281 K N -1.142 119.420 120.400 0.270 0.000 2.097 281 K HA -0.088 4.233 4.320 0.001 0.000 0.205 281 K C 1.997 178.561 176.600 -0.061 0.000 1.050 281 K CA 1.132 57.507 56.287 0.146 0.000 0.938 281 K CB -0.544 31.965 32.500 0.015 0.000 0.718 281 K HN 0.498 nan 8.250 nan 0.000 0.442 282 G N 2.044 110.775 108.800 -0.115 0.000 2.440 282 G HA2 -0.234 3.726 3.960 0.001 0.000 0.218 282 G HA3 -0.234 3.726 3.960 0.001 0.000 0.218 282 G C 1.441 176.179 174.900 -0.270 0.000 1.154 282 G CA 1.139 46.123 45.100 -0.194 0.000 0.767 282 G HN 0.537 nan 8.290 nan 0.000 0.552 283 I N -2.379 117.948 120.570 -0.405 0.000 3.428 283 I HA 0.315 4.485 4.170 0.001 0.000 0.286 283 I C 1.776 177.713 176.117 -0.299 0.000 1.287 283 I CA 0.593 61.582 61.300 -0.518 0.000 1.396 283 I CB 0.002 37.497 38.000 -0.842 0.000 1.062 283 I HN 0.102 nan 8.210 nan 0.000 0.471 284 L N 0.539 121.654 121.223 -0.179 0.000 2.685 284 L HA 0.092 4.432 4.340 0.001 0.000 0.235 284 L C 2.631 179.499 176.870 -0.004 0.000 1.070 284 L CA 0.306 55.093 54.840 -0.089 0.000 0.888 284 L CB -0.261 41.743 42.059 -0.091 0.000 1.203 284 L HN 0.232 nan 8.230 nan 0.000 0.499 285 Q N 0.290 120.060 119.800 -0.049 0.000 2.173 285 Q HA -0.263 4.078 4.340 0.001 0.000 0.208 285 Q C 0.844 176.839 176.000 -0.009 0.000 0.989 285 Q CA 2.149 57.925 55.803 -0.044 0.000 0.872 285 Q CB -0.362 28.327 28.738 -0.080 0.000 0.909 285 Q HN 0.360 nan 8.270 nan 0.000 0.420 286 D N 0.285 120.680 120.400 -0.008 0.000 2.323 286 D HA -0.031 4.609 4.640 0.001 0.000 0.209 286 D C 1.836 178.159 176.300 0.038 0.000 0.973 286 D CA 0.527 54.533 54.000 0.010 0.000 0.874 286 D CB 0.062 40.864 40.800 0.004 0.000 0.930 286 D HN 0.366 nan 8.370 nan 0.000 0.521 287 R N 0.323 120.868 120.500 0.074 0.000 2.200 287 R HA 0.211 4.552 4.340 0.001 0.000 0.208 287 R C 0.942 177.309 176.300 0.111 0.000 1.033 287 R CA 0.687 56.860 56.100 0.122 0.000 1.000 287 R CB 0.040 30.484 30.300 0.240 0.000 0.906 287 R HN 0.052 nan 8.270 nan 0.000 0.462 288 G N 1.523 110.395 108.800 0.119 0.000 3.224 288 G HA2 -0.124 3.837 3.960 0.001 0.000 0.684 288 G HA3 -0.124 3.837 3.960 0.001 0.000 0.684 288 G C 0.294 175.284 174.900 0.150 0.000 1.180 288 G CA -0.636 44.510 45.100 0.076 0.000 1.099 288 G HN 0.106 nan 8.290 nan 0.000 0.476 289 L N 1.463 122.763 121.223 0.130 0.000 2.127 289 L HA -0.141 4.200 4.340 0.001 0.000 0.211 289 L C 3.009 179.985 176.870 0.177 0.000 1.089 289 L CA 2.142 57.099 54.840 0.195 0.000 0.757 289 L CB -0.407 41.679 42.059 0.045 0.000 0.899 289 L HN 0.851 nan 8.230 nan 0.000 0.434 290 S N -0.620 115.118 115.700 0.062 0.000 2.555 290 S HA -0.087 4.383 4.470 0.001 0.000 0.230 290 S C 1.786 176.361 174.600 -0.042 0.000 0.978 290 S CA 0.258 58.472 58.200 0.023 0.000 0.934 290 S CB -0.254 62.950 63.200 0.007 0.000 0.766 290 S HN 0.407 nan 8.310 nan 0.000 0.533 291 R N -0.149 120.258 120.500 -0.155 0.000 2.313 291 R HA 0.178 4.519 4.340 0.001 0.000 0.199 291 R C -0.656 175.265 176.300 -0.632 0.000 0.958 291 R CA 0.294 56.153 56.100 -0.401 0.000 1.047 291 R CB -0.015 29.965 30.300 -0.533 0.000 0.955 291 R HN 0.503 nan 8.270 nan 0.000 0.481 292 Y N 0.383 120.700 120.300 0.028 0.000 2.837 292 Y HA 0.235 4.785 4.550 0.001 0.000 0.356 292 Y C -1.556 174.360 175.900 0.027 0.000 1.035 292 Y CA -2.807 55.311 58.100 0.029 0.000 1.165 292 Y CB 0.893 39.377 38.460 0.040 0.000 1.147 292 Y HN -0.039 nan 8.280 nan 0.000 0.628 293 P HA -0.207 nan 4.420 nan 0.000 0.216 293 P C 0.652 177.996 177.300 0.073 0.000 1.150 293 P CA 1.604 64.744 63.100 0.066 0.000 0.843 293 P CB 0.616 32.337 31.700 0.034 0.000 0.787 294 N N -0.381 118.369 118.700 0.083 0.000 2.331 294 N HA -0.078 4.663 4.740 0.001 0.000 0.180 294 N C 1.796 177.336 175.510 0.050 0.000 1.019 294 N CA 0.427 53.512 53.050 0.059 0.000 0.881 294 N CB -1.033 37.486 38.487 0.054 0.000 0.972 294 N HN 0.135 nan 8.380 nan 0.000 0.435 295 L N 0.679 121.949 121.223 0.079 0.000 2.027 295 L HA -0.011 4.330 4.340 0.001 0.000 0.206 295 L C 1.967 178.854 176.870 0.028 0.000 1.074 295 L CA 1.130 55.994 54.840 0.039 0.000 0.745 295 L CB -0.859 41.246 42.059 0.076 0.000 0.898 295 L HN 0.066 nan 8.230 nan 0.000 0.433 296 L N 0.227 121.485 121.223 0.059 0.000 1.989 296 L HA -0.243 4.097 4.340 0.001 0.000 0.211 296 L C 2.243 179.127 176.870 0.023 0.000 1.071 296 L CA 1.943 56.801 54.840 0.031 0.000 0.749 296 L CB -1.272 40.806 42.059 0.031 0.000 0.890 296 L HN 0.405 nan 8.230 nan 0.000 0.431 297 N N -0.517 118.201 118.700 0.031 0.000 2.188 297 N HA -0.186 4.554 4.740 0.001 0.000 0.184 297 N C 1.844 177.362 175.510 0.013 0.000 1.018 297 N CA 1.450 54.516 53.050 0.027 0.000 0.858 297 N CB -0.256 38.248 38.487 0.028 0.000 0.989 297 N HN 0.594 nan 8.380 nan 0.000 0.426 298 Q N 0.442 120.242 119.800 0.000 0.000 2.124 298 Q HA 0.012 4.353 4.340 0.001 0.000 0.202 298 Q C 2.184 178.170 176.000 -0.022 0.000 0.977 298 Q CA 0.746 56.537 55.803 -0.020 0.000 0.850 298 Q CB -0.010 28.704 28.738 -0.041 0.000 0.901 298 Q HN 0.368 nan 8.270 nan 0.000 0.429 299 L N 0.108 121.320 121.223 -0.017 0.000 2.056 299 L HA -0.169 4.171 4.340 0.001 0.000 0.207 299 L C 2.209 179.095 176.870 0.026 0.000 1.078 299 L CA 0.803 55.647 54.840 0.007 0.000 0.749 299 L CB -0.342 41.716 42.059 -0.001 0.000 0.901 299 L HN 0.265 nan 8.230 nan 0.000 0.433 300 L N -0.339 120.898 121.223 0.023 0.000 2.265 300 L HA -0.221 4.119 4.340 0.001 0.000 0.215 300 L C 1.732 178.621 176.870 0.032 0.000 1.117 300 L CA 0.854 55.715 54.840 0.034 0.000 0.782 300 L CB -0.471 41.615 42.059 0.044 0.000 0.914 300 L HN 0.267 nan 8.230 nan 0.000 0.441 301 D N -0.486 119.929 120.400 0.024 0.000 2.289 301 D HA -0.023 4.617 4.640 0.001 0.000 0.207 301 D C 2.208 178.528 176.300 0.033 0.000 0.966 301 D CA 0.757 54.771 54.000 0.023 0.000 0.868 301 D CB 0.205 41.011 40.800 0.009 0.000 0.943 301 D HN 0.258 nan 8.370 nan 0.000 0.514 302 L N 0.008 121.252 121.223 0.035 0.000 2.375 302 L HA 0.042 4.382 4.340 0.001 0.000 0.215 302 L C 2.304 179.245 176.870 0.119 0.000 1.108 302 L CA 0.270 55.149 54.840 0.066 0.000 0.830 302 L CB -0.114 41.965 42.059 0.035 0.000 0.959 302 L HN -0.032 nan 8.230 nan 0.000 0.457 303 Q N 0.781 120.628 119.800 0.077 0.000 2.133 303 Q HA -0.224 4.117 4.340 0.001 0.000 0.208 303 Q C -0.481 175.554 176.000 0.058 0.000 0.991 303 Q CA 2.107 57.944 55.803 0.058 0.000 0.867 303 Q CB -0.636 28.120 28.738 0.031 0.000 0.911 303 Q HN 0.306 nan 8.270 nan 0.000 0.417 304 P HA -0.190 nan 4.420 nan 0.000 0.213 304 P C 1.215 178.547 177.300 0.053 0.000 1.170 304 P CA 2.330 65.459 63.100 0.049 0.000 0.902 304 P CB -0.043 31.687 31.700 0.049 0.000 0.789 305 S N -2.212 113.546 115.700 0.096 0.000 2.583 305 S HA -0.020 4.451 4.470 0.001 0.000 0.203 305 S C 1.274 175.903 174.600 0.048 0.000 0.952 305 S CA 0.089 58.320 58.200 0.052 0.000 0.887 305 S CB -1.596 61.627 63.200 0.037 0.000 0.857 305 S HN 0.115 nan 8.310 nan 0.000 0.611 306 H N 2.326 121.428 119.070 0.054 0.000 3.761 306 H HA 0.520 5.077 4.556 0.001 0.000 0.261 306 H C 0.512 175.905 175.328 0.108 0.000 1.143 306 H CA 0.196 56.297 56.048 0.088 0.000 1.239 306 H CB -0.972 28.851 29.762 0.103 0.000 1.344 306 H HN 0.318 nan 8.280 nan 0.000 0.733 307 S N 0.887 116.675 115.700 0.146 0.000 2.600 307 S HA 0.495 4.966 4.470 0.001 0.000 0.265 307 S C 0.283 174.924 174.600 0.068 0.000 1.325 307 S CA 0.053 58.302 58.200 0.081 0.000 1.002 307 S CB 0.415 63.628 63.200 0.022 0.000 0.921 307 S HN 0.640 nan 8.310 nan 0.000 0.554 308 S N 1.363 117.048 115.700 -0.026 0.000 2.633 308 S HA 0.389 4.860 4.470 0.001 0.000 0.271 308 S C -2.737 171.702 174.600 -0.267 0.000 1.112 308 S CA -0.838 57.319 58.200 -0.071 0.000 0.828 308 S CB 1.035 64.264 63.200 0.048 0.000 1.086 308 S HN 0.451 nan 8.310 nan 0.000 0.461 309 P HA -0.075 nan 4.420 nan 0.000 0.218 309 P C 1.085 178.093 177.300 -0.485 0.000 1.149 309 P CA 1.279 64.121 63.100 -0.428 0.000 0.817 309 P CB -0.321 31.137 31.700 -0.403 0.000 0.785 310 Y N -0.189 119.868 120.300 -0.406 0.000 2.224 310 Y HA -0.113 4.438 4.550 0.001 0.000 0.289 310 Y C 2.821 178.113 175.900 -1.014 0.000 1.146 310 Y CA 0.285 57.979 58.100 -0.678 0.000 1.182 310 Y CB -1.040 36.822 38.460 -0.998 0.000 0.983 310 Y HN -0.134 nan 8.280 nan 0.000 0.524 311 L N -0.202 120.416 121.223 -1.008 0.000 2.056 311 L HA -0.205 4.135 4.340 0.001 0.000 0.207 311 L C 2.060 178.716 176.870 -0.357 0.000 1.078 311 L CA 1.081 55.390 54.840 -0.885 0.000 0.749 311 L CB -0.282 41.518 42.059 -0.432 0.000 0.901 311 L HN 0.200 nan 8.230 nan 0.000 0.433 312 I N 0.576 120.966 120.570 -0.299 0.000 2.226 312 I HA -0.245 3.925 4.170 0.001 0.000 0.245 312 I C 2.870 178.854 176.117 -0.223 0.000 1.100 312 I CA 1.531 62.693 61.300 -0.230 0.000 1.374 312 I CB -1.932 35.897 38.000 -0.285 0.000 1.057 312 I HN 0.313 nan 8.210 nan 0.000 0.413 313 A N 0.302 122.976 122.820 -0.243 0.000 1.933 313 A HA -0.229 4.091 4.320 0.001 0.000 0.218 313 A C 2.334 179.908 177.584 -0.016 0.000 1.175 313 A CA 1.156 53.117 52.037 -0.125 0.000 0.628 313 A CB -1.039 18.011 19.000 0.083 0.000 0.814 313 A HN 0.363 nan 8.150 nan 0.000 0.444 314 F N 0.392 120.253 119.950 -0.148 0.000 2.134 314 F HA -0.141 4.387 4.527 0.001 0.000 0.299 314 F C 1.987 177.724 175.800 -0.106 0.000 1.097 314 F CA 1.601 59.560 58.000 -0.068 0.000 1.264 314 F CB -0.100 38.888 39.000 -0.020 0.000 1.001 314 F HN 0.142 nan 8.300 nan 0.000 0.479 315 L N -0.848 120.425 121.223 0.084 0.000 2.017 315 L HA -0.252 4.089 4.340 0.001 0.000 0.208 315 L C 2.335 179.064 176.870 -0.235 0.000 1.073 315 L CA 1.006 55.763 54.840 -0.137 0.000 0.745 315 L CB -0.958 41.031 42.059 -0.117 0.000 0.894 315 L HN -0.016 nan 8.230 nan 0.000 0.432 316 V N -0.143 119.738 119.914 -0.056 0.000 2.332 316 V HA -0.319 3.801 4.120 0.001 0.000 0.248 316 V C 2.121 178.224 176.094 0.016 0.000 1.055 316 V CA 2.002 64.332 62.300 0.051 0.000 1.038 316 V CB -0.551 31.288 31.823 0.027 0.000 0.651 316 V HN 0.457 nan 8.190 nan 0.000 0.450 317 D N -0.263 120.100 120.400 -0.061 0.000 2.144 317 D HA -0.080 4.560 4.640 0.001 0.000 0.200 317 D C 2.092 178.318 176.300 -0.123 0.000 0.978 317 D CA 1.147 55.085 54.000 -0.103 0.000 0.833 317 D CB -0.109 40.560 40.800 -0.219 0.000 0.961 317 D HN 0.403 nan 8.370 nan 0.000 0.470 318 I N 0.074 120.541 120.570 -0.172 0.000 2.142 318 I HA -0.301 3.870 4.170 0.001 0.000 0.240 318 I C 2.222 178.284 176.117 -0.092 0.000 1.078 318 I CA 1.096 62.313 61.300 -0.139 0.000 1.343 318 I CB -0.368 37.528 38.000 -0.174 0.000 1.046 318 I HN 0.046 nan 8.210 nan 0.000 0.405 319 Y N 0.667 120.963 120.300 -0.007 0.000 2.165 319 Y HA -0.318 4.233 4.550 0.001 0.000 0.286 319 Y C 2.720 178.576 175.900 -0.073 0.000 1.155 319 Y CA 1.424 59.501 58.100 -0.038 0.000 1.164 319 Y CB -0.284 38.152 38.460 -0.042 0.000 0.978 319 Y HN 0.238 nan 8.280 nan 0.000 0.513 320 E N 0.553 120.805 120.200 0.086 0.000 2.110 320 E HA -0.274 4.076 4.350 0.001 0.000 0.193 320 E C 1.606 178.199 176.600 -0.012 0.000 0.988 320 E CA 1.551 57.958 56.400 0.012 0.000 0.804 320 E CB -0.129 29.590 29.700 0.032 0.000 0.745 320 E HN 0.394 nan 8.360 nan 0.000 0.458 321 D N -0.362 120.036 120.400 -0.004 0.000 2.144 321 D HA -0.151 4.490 4.640 0.001 0.000 0.199 321 D C 2.014 178.311 176.300 -0.005 0.000 0.984 321 D CA 1.253 55.251 54.000 -0.004 0.000 0.834 321 D CB 0.041 40.837 40.800 -0.007 0.000 0.955 321 D HN 0.220 nan 8.370 nan 0.000 0.465 322 M N -0.440 119.165 119.600 0.008 0.000 2.065 322 M HA -0.142 4.338 4.480 0.001 0.000 0.259 322 M C 2.296 178.573 176.300 -0.039 0.000 1.069 322 M CA 1.134 56.438 55.300 0.008 0.000 1.110 322 M CB -0.351 32.285 32.600 0.061 0.000 1.328 322 M HN 0.098 nan 8.290 nan 0.000 0.405 323 L N -0.370 120.787 121.223 -0.110 0.000 2.127 323 L HA -0.226 4.115 4.340 0.001 0.000 0.211 323 L C 2.317 179.098 176.870 -0.148 0.000 1.089 323 L CA 1.128 55.808 54.840 -0.266 0.000 0.757 323 L CB -0.640 40.999 42.059 -0.701 0.000 0.899 323 L HN 0.296 nan 8.230 nan 0.000 0.434 324 E N 0.328 120.498 120.200 -0.050 0.000 2.150 324 E HA -0.105 4.246 4.350 0.001 0.000 0.193 324 E C 0.781 177.401 176.600 0.033 0.000 0.985 324 E CA 0.708 57.139 56.400 0.050 0.000 0.814 324 E CB 0.157 29.884 29.700 0.045 0.000 0.752 324 E HN 0.369 nan 8.360 nan 0.000 0.466 325 N N 0.875 119.579 118.700 0.007 0.000 2.714 325 N HA 0.040 4.781 4.740 0.001 0.000 0.298 325 N C -0.684 174.828 175.510 0.002 0.000 1.298 325 N CA 0.687 53.740 53.050 0.005 0.000 1.007 325 N CB 0.526 39.011 38.487 -0.004 0.000 1.318 325 N HN 0.194 nan 8.380 nan 0.000 0.516 326 Q N -0.397 119.409 119.800 0.010 0.000 2.402 326 Q HA -0.211 4.130 4.340 0.001 0.000 0.370 326 Q C 0.911 176.910 176.000 -0.003 0.000 1.334 326 Q CA 1.074 56.881 55.803 0.008 0.000 1.151 326 Q CB -2.872 25.874 28.738 0.013 0.000 1.324 326 Q HN 0.727 nan 8.270 nan 0.000 0.332 327 C N -0.448 118.846 119.300 -0.011 0.000 2.641 327 C HA 0.795 5.255 4.460 0.001 0.000 0.318 327 C C 0.184 175.169 174.990 -0.010 0.000 1.490 327 C CA -0.696 58.316 59.018 -0.009 0.000 2.260 327 C CB 1.023 28.759 27.740 -0.007 0.000 2.103 327 C HN 0.745 nan 8.230 nan 0.000 0.641 328 D N 1.338 121.733 120.400 -0.007 0.000 2.210 328 D HA 0.312 4.952 4.640 0.001 0.000 0.249 328 D C -0.077 176.214 176.300 -0.014 0.000 1.078 328 D CA 0.399 54.394 54.000 -0.008 0.000 0.875 328 D CB 0.388 41.185 40.800 -0.005 0.000 1.175 328 D HN 0.663 nan 8.370 nan 0.000 0.440 329 N N 1.599 120.288 118.700 -0.018 0.000 2.816 329 N HA -0.191 4.550 4.740 0.001 0.000 0.247 329 N C 1.014 176.500 175.510 -0.040 0.000 1.100 329 N CA 0.408 53.441 53.050 -0.027 0.000 0.687 329 N CB -0.806 37.663 38.487 -0.029 0.000 1.003 329 N HN 0.542 nan 8.380 nan 0.000 0.554 330 K N 1.082 121.462 120.400 -0.033 0.000 2.052 330 K HA -0.244 4.077 4.320 0.001 0.000 0.215 330 K C 1.643 178.210 176.600 -0.054 0.000 1.053 330 K CA 2.190 58.451 56.287 -0.044 0.000 0.934 330 K CB -0.055 32.434 32.500 -0.019 0.000 0.717 330 K HN 0.198 nan 8.250 nan 0.000 0.450 331 E N 0.547 120.725 120.200 -0.037 0.000 2.153 331 E HA -0.187 4.163 4.350 0.001 0.000 0.194 331 E C 1.443 178.004 176.600 -0.065 0.000 0.988 331 E CA 1.699 58.075 56.400 -0.040 0.000 0.811 331 E CB -0.177 29.507 29.700 -0.026 0.000 0.746 331 E HN 0.434 nan 8.360 nan 0.000 0.466 332 D N -0.909 119.448 120.400 -0.072 0.000 2.149 332 D HA -0.104 4.536 4.640 0.001 0.000 0.201 332 D C 1.673 177.878 176.300 -0.158 0.000 0.972 332 D CA 0.787 54.730 54.000 -0.095 0.000 0.835 332 D CB 0.041 40.797 40.800 -0.074 0.000 0.966 332 D HN 0.118 nan 8.370 nan 0.000 0.476 333 I N 0.609 121.081 120.570 -0.163 0.000 2.252 333 I HA -0.143 4.027 4.170 0.001 0.000 0.245 333 I C 2.357 178.301 176.117 -0.288 0.000 1.102 333 I CA 0.588 61.733 61.300 -0.259 0.000 1.385 333 I CB -1.151 36.764 38.000 -0.142 0.000 1.064 333 I HN 0.223 nan 8.210 nan 0.000 0.414 334 L N 1.706 122.824 121.223 -0.175 0.000 2.042 334 L HA -0.211 4.129 4.340 0.001 0.000 0.210 334 L C 2.088 178.877 176.870 -0.134 0.000 1.076 334 L CA 1.941 56.703 54.840 -0.131 0.000 0.749 334 L CB -0.956 41.063 42.059 -0.066 0.000 0.893 334 L HN 0.224 nan 8.230 nan 0.000 0.432 335 N N -0.082 118.536 118.700 -0.137 0.000 2.244 335 N HA -0.162 4.579 4.740 0.001 0.000 0.183 335 N C 1.759 177.168 175.510 -0.168 0.000 1.016 335 N CA 1.254 54.231 53.050 -0.122 0.000 0.866 335 N CB -0.164 38.264 38.487 -0.098 0.000 0.980 335 N HN 0.493 nan 8.380 nan 0.000 0.430 336 K N 0.799 121.027 120.400 -0.287 0.000 2.097 336 K HA 0.035 4.355 4.320 0.001 0.000 0.205 336 K C 2.076 178.497 176.600 -0.299 0.000 1.050 336 K CA 1.090 57.147 56.287 -0.384 0.000 0.938 336 K CB -0.044 31.980 32.500 -0.794 0.000 0.718 336 K HN 0.100 nan 8.250 nan 0.000 0.442 337 A N 1.468 124.119 122.820 -0.281 0.000 1.855 337 A HA -0.126 4.195 4.320 0.001 0.000 0.215 337 A C 2.113 179.677 177.584 -0.035 0.000 1.191 337 A CA 1.213 53.225 52.037 -0.042 0.000 0.613 337 A CB -0.703 18.297 19.000 0.000 0.000 0.829 337 A HN 0.148 nan 8.150 nan 0.000 0.442 338 L N -0.730 120.458 121.223 -0.057 0.000 2.079 338 L HA -0.217 4.124 4.340 0.001 0.000 0.210 338 L C 2.648 179.490 176.870 -0.048 0.000 1.081 338 L CA 1.786 56.602 54.840 -0.040 0.000 0.752 338 L CB -0.556 41.479 42.059 -0.040 0.000 0.896 338 L HN 0.588 nan 8.230 nan 0.000 0.433 339 E N 0.661 120.823 120.200 -0.063 0.000 2.077 339 E HA -0.222 4.129 4.350 0.001 0.000 0.193 339 E C 2.355 178.917 176.600 -0.065 0.000 0.989 339 E CA 1.087 57.452 56.400 -0.059 0.000 0.800 339 E CB 0.011 29.671 29.700 -0.066 0.000 0.746 339 E HN 0.477 nan 8.360 nan 0.000 0.452 340 L N 0.083 121.267 121.223 -0.064 0.000 2.093 340 L HA -0.194 4.146 4.340 0.001 0.000 0.208 340 L C 2.738 179.498 176.870 -0.183 0.000 1.085 340 L CA 0.637 55.416 54.840 -0.102 0.000 0.755 340 L CB -0.321 41.706 42.059 -0.054 0.000 0.904 340 L HN 0.363 nan 8.230 nan 0.000 0.435 341 C N -0.067 119.155 119.300 -0.129 0.000 2.429 341 C HA -0.195 4.265 4.460 0.001 0.000 0.277 341 C C 2.777 177.719 174.990 -0.080 0.000 1.262 341 C CA 1.201 60.151 59.018 -0.113 0.000 1.733 341 C CB -0.633 27.118 27.740 0.018 0.000 2.010 341 C HN 0.560 nan 8.230 nan 0.000 0.483 342 E N 0.586 120.755 120.200 -0.051 0.000 2.150 342 E HA -0.134 4.217 4.350 0.001 0.000 0.193 342 E C 1.894 178.461 176.600 -0.056 0.000 0.985 342 E CA 1.035 57.418 56.400 -0.029 0.000 0.814 342 E CB -0.124 29.563 29.700 -0.022 0.000 0.752 342 E HN 0.626 nan 8.360 nan 0.000 0.466 343 I N 0.468 120.980 120.570 -0.096 0.000 2.252 343 I HA -0.252 3.918 4.170 0.001 0.000 0.245 343 I C 2.275 178.302 176.117 -0.149 0.000 1.102 343 I CA 0.715 61.951 61.300 -0.107 0.000 1.385 343 I CB -0.188 37.744 38.000 -0.113 0.000 1.064 343 I HN 0.211 nan 8.210 nan 0.000 0.414 344 L N 0.650 121.712 121.223 -0.269 0.000 1.994 344 L HA -0.209 4.131 4.340 0.001 0.000 0.208 344 L C 2.875 179.664 176.870 -0.135 0.000 1.071 344 L CA 1.577 56.177 54.840 -0.399 0.000 0.745 344 L CB -0.673 40.733 42.059 -1.089 0.000 0.892 344 L HN 0.227 nan 8.230 nan 0.000 0.431 345 A N -0.486 122.326 122.820 -0.013 0.000 1.902 345 A HA -0.250 4.070 4.320 0.001 0.000 0.217 345 A C 2.388 180.018 177.584 0.076 0.000 1.181 345 A CA 1.976 54.100 52.037 0.145 0.000 0.623 345 A CB -0.382 18.717 19.000 0.165 0.000 0.818 345 A HN 0.329 nan 8.150 nan 0.000 0.443 346 K N -1.936 118.477 120.400 0.021 0.000 2.262 346 K HA 0.000 4.321 4.320 0.001 0.000 0.200 346 K C 1.261 177.860 176.600 -0.001 0.000 1.049 346 K CA 1.099 57.392 56.287 0.011 0.000 0.979 346 K CB 0.149 32.648 32.500 -0.002 0.000 0.773 346 K HN 0.424 nan 8.250 nan 0.000 0.474 347 E N -1.069 119.118 120.200 -0.021 0.000 2.684 347 E HA 0.042 4.393 4.350 0.001 0.000 0.204 347 E C 1.404 177.980 176.600 -0.040 0.000 0.900 347 E CA 0.094 56.477 56.400 -0.028 0.000 1.481 347 E CB 0.527 30.205 29.700 -0.037 0.000 1.468 347 E HN -0.004 nan 8.360 nan 0.000 0.778 348 K N 0.893 121.250 120.400 -0.071 0.000 2.243 348 K HA 0.030 4.351 4.320 0.001 0.000 0.201 348 K C 0.323 176.880 176.600 -0.072 0.000 1.051 348 K CA 0.767 56.998 56.287 -0.093 0.000 0.970 348 K CB 0.334 32.744 32.500 -0.151 0.000 0.755 348 K HN -0.034 nan 8.250 nan 0.000 0.465 349 D N 0.246 120.634 120.400 -0.020 0.000 3.060 349 D HA 0.018 4.658 4.640 0.001 0.000 0.326 349 D C 0.714 177.119 176.300 0.175 0.000 1.253 349 D CA 0.063 54.117 54.000 0.090 0.000 0.737 349 D CB 0.255 41.171 40.800 0.194 0.000 1.260 349 D HN 0.051 nan 8.370 nan 0.000 0.542 350 T N -1.603 113.010 114.554 0.099 0.000 2.803 350 T HA -0.186 4.165 4.350 0.001 0.000 0.269 350 T C 2.064 176.831 174.700 0.112 0.000 1.052 350 T CA 0.628 62.789 62.100 0.103 0.000 1.136 350 T CB -0.248 68.653 68.868 0.055 0.000 0.864 350 T HN 0.422 nan 8.240 nan 0.000 0.467 351 I N 0.284 120.912 120.570 0.097 0.000 2.567 351 I HA -0.031 4.140 4.170 0.001 0.000 0.257 351 I C 2.213 178.379 176.117 0.082 0.000 1.184 351 I CA 1.035 62.379 61.300 0.073 0.000 1.451 351 I CB -0.024 38.008 38.000 0.054 0.000 1.089 351 I HN 0.138 nan 8.210 nan 0.000 0.441 352 R N 0.204 120.791 120.500 0.145 0.000 2.552 352 R HA 0.037 4.378 4.340 0.001 0.000 0.314 352 R C 1.755 178.187 176.300 0.219 0.000 1.041 352 R CA -0.156 56.014 56.100 0.118 0.000 1.076 352 R CB 0.192 30.514 30.300 0.037 0.000 1.290 352 R HN 0.247 nan 8.270 nan 0.000 0.563 353 K N 1.375 121.910 120.400 0.225 0.000 2.032 353 K HA -0.244 4.076 4.320 0.001 0.000 0.218 353 K C 1.120 177.829 176.600 0.183 0.000 1.054 353 K CA 1.800 58.219 56.287 0.220 0.000 0.941 353 K CB 0.183 32.763 32.500 0.133 0.000 0.720 353 K HN 0.065 nan 8.250 nan 0.000 0.449 354 E N -0.321 119.953 120.200 0.124 0.000 2.153 354 E HA -0.206 4.144 4.350 0.001 0.000 0.194 354 E C 1.897 178.572 176.600 0.125 0.000 0.988 354 E CA 1.091 57.551 56.400 0.101 0.000 0.811 354 E CB -0.369 29.365 29.700 0.057 0.000 0.746 354 E HN 0.519 nan 8.360 nan 0.000 0.466 355 Y N -0.243 120.038 120.300 -0.032 0.000 2.200 355 Y HA -0.194 4.357 4.550 0.001 0.000 0.290 355 Y C 1.960 177.837 175.900 -0.038 0.000 1.137 355 Y CA 1.488 59.531 58.100 -0.094 0.000 1.163 355 Y CB -0.607 37.654 38.460 -0.332 0.000 0.988 355 Y HN -0.008 nan 8.280 nan 0.000 0.518 356 W N 0.195 121.495 121.300 -0.000 0.000 2.402 356 W HA -0.091 4.570 4.660 0.001 0.000 0.286 356 W C 2.533 178.984 176.519 -0.113 0.000 1.221 356 W CA 0.897 58.171 57.345 -0.119 0.000 1.257 356 W CB -0.158 29.305 29.460 0.005 0.000 1.120 356 W HN -0.114 nan 8.180 nan 0.000 0.551 357 R N -0.552 120.050 120.500 0.171 0.000 2.075 357 R HA -0.197 4.144 4.340 0.001 0.000 0.232 357 R C 2.140 178.472 176.300 0.054 0.000 1.126 357 R CA 1.773 57.934 56.100 0.103 0.000 0.963 357 R CB -0.998 29.362 30.300 0.100 0.000 0.858 357 R HN 0.329 nan 8.270 nan 0.000 0.435 358 Y N 0.355 120.600 120.300 -0.091 0.000 2.224 358 Y HA -0.160 4.390 4.550 0.001 0.000 0.289 358 Y C 1.622 177.422 175.900 -0.166 0.000 1.146 358 Y CA 1.245 59.270 58.100 -0.125 0.000 1.182 358 Y CB -0.068 38.306 38.460 -0.142 0.000 0.983 358 Y HN -0.054 nan 8.280 nan 0.000 0.524 359 I N 0.715 120.980 120.570 -0.508 0.000 2.252 359 I HA -0.186 3.985 4.170 0.001 0.000 0.245 359 I C 2.662 178.635 176.117 -0.240 0.000 1.102 359 I CA 1.489 62.487 61.300 -0.503 0.000 1.385 359 I CB -1.946 35.866 38.000 -0.313 0.000 1.064 359 I HN 0.447 nan 8.210 nan 0.000 0.414 360 G N 0.957 109.696 108.800 -0.103 0.000 2.459 360 G HA2 -0.254 3.706 3.960 0.001 0.000 0.217 360 G HA3 -0.254 3.706 3.960 0.001 0.000 0.217 360 G C 1.851 176.707 174.900 -0.074 0.000 1.183 360 G CA 0.401 45.473 45.100 -0.047 0.000 0.776 360 G HN 0.318 nan 8.290 nan 0.000 0.552 361 R N 0.384 120.829 120.500 -0.091 0.000 2.120 361 R HA -0.020 4.320 4.340 0.001 0.000 0.234 361 R C 2.932 179.160 176.300 -0.119 0.000 1.123 361 R CA 1.284 57.337 56.100 -0.077 0.000 0.975 361 R CB -0.268 30.008 30.300 -0.040 0.000 0.866 361 R HN 0.317 nan 8.270 nan 0.000 0.446 362 S N 1.130 116.695 115.700 -0.225 0.000 2.368 362 S HA -0.033 4.437 4.470 0.001 0.000 0.224 362 S C 1.959 176.484 174.600 -0.126 0.000 1.029 362 S CA 0.876 58.937 58.200 -0.232 0.000 0.988 362 S CB -0.078 62.877 63.200 -0.409 0.000 0.838 362 S HN 0.210 nan 8.310 nan 0.000 0.462 363 L N 1.387 122.568 121.223 -0.070 0.000 2.056 363 L HA -0.148 4.192 4.340 0.001 0.000 0.207 363 L C 2.770 179.683 176.870 0.070 0.000 1.078 363 L CA 1.125 56.002 54.840 0.062 0.000 0.749 363 L CB -0.608 41.492 42.059 0.069 0.000 0.901 363 L HN 0.360 nan 8.230 nan 0.000 0.433 364 Q N -0.010 119.793 119.800 0.004 0.000 2.002 364 Q HA -0.204 4.137 4.340 0.001 0.000 0.204 364 Q C 2.318 178.303 176.000 -0.026 0.000 0.988 364 Q CA 2.067 57.870 55.803 0.000 0.000 0.843 364 Q CB -0.331 28.398 28.738 -0.015 0.000 0.908 364 Q HN 0.588 nan 8.270 nan 0.000 0.420 365 S N 0.118 115.785 115.700 -0.054 0.000 2.547 365 S HA -0.075 4.396 4.470 0.001 0.000 0.235 365 S C 1.590 176.118 174.600 -0.120 0.000 0.980 365 S CA 1.083 59.242 58.200 -0.069 0.000 0.941 365 S CB 0.082 63.245 63.200 -0.061 0.000 0.763 365 S HN 0.095 nan 8.310 nan 0.000 0.532 366 K N 1.009 121.296 120.400 -0.189 0.000 2.348 366 K HA 0.200 4.520 4.320 0.001 0.000 0.194 366 K C -0.540 175.677 176.600 -0.638 0.000 1.052 366 K CA 0.419 56.452 56.287 -0.424 0.000 1.004 366 K CB 0.221 32.397 32.500 -0.541 0.000 0.873 366 K HN 0.604 nan 8.250 nan 0.000 0.523 367 H N -0.746 118.307 119.070 -0.027 0.000 2.607 367 H HA 0.519 5.076 4.556 0.001 0.000 0.248 367 H C -1.238 174.075 175.328 -0.025 0.000 1.355 367 H CA -0.530 55.504 56.048 -0.023 0.000 1.524 367 H CB 1.277 31.026 29.762 -0.022 0.000 1.563 367 H HN -0.055 nan 8.280 nan 0.000 0.509 368 S N 0.000 115.729 115.700 0.048 0.000 2.498 368 S HA 0.000 4.471 4.470 0.001 0.000 0.327 368 S CA 0.000 58.215 58.200 0.025 0.000 1.107 368 S CB 0.000 63.205 63.200 0.009 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517