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 1ft1_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 SKHSR 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 0.000 175.816 175.800 0.026 0.000 0.967 55 F CA 0.000 58.009 58.000 0.014 0.000 1.383 55 F CB 0.000 39.005 39.000 0.008 0.000 1.145 56 L N 2.280 123.681 121.223 0.296 0.000 2.433 56 L HA 0.389 4.730 4.340 0.000 0.000 0.284 56 L C 0.372 177.386 176.870 0.240 0.000 1.120 56 L CA 0.137 55.095 54.840 0.197 0.000 0.879 56 L CB 0.014 42.124 42.059 0.086 0.000 1.232 56 L HN 0.328 nan 8.230 nan 0.000 0.454 57 S N 3.692 119.495 115.700 0.173 0.000 2.572 57 S HA 0.096 4.566 4.470 0.000 0.000 0.279 57 S C 1.454 176.102 174.600 0.079 0.000 1.341 57 S CA -0.342 57.924 58.200 0.109 0.000 1.043 57 S CB 0.479 63.709 63.200 0.049 0.000 0.887 57 S HN 0.672 nan 8.310 nan 0.000 0.516 58 L N 2.655 123.801 121.223 -0.129 0.000 2.450 58 L HA -0.019 4.322 4.340 0.000 0.000 0.224 58 L C 1.217 177.826 176.870 -0.435 0.000 1.149 58 L CA 0.968 55.459 54.840 -0.583 0.000 0.816 58 L CB -0.159 41.660 42.059 -0.399 0.000 0.932 58 L HN 0.653 nan 8.230 nan 0.000 0.449 59 D N -1.788 118.513 120.400 -0.166 0.000 2.398 59 D HA 0.039 4.680 4.640 0.000 0.000 0.210 59 D C 0.892 177.182 176.300 -0.017 0.000 1.094 59 D CA 0.157 54.105 54.000 -0.087 0.000 0.839 59 D CB 0.444 41.215 40.800 -0.050 0.000 0.963 59 D HN 0.041 nan 8.370 nan 0.000 0.506 60 S N 2.229 117.946 115.700 0.029 0.000 2.558 60 S HA 0.036 4.506 4.470 0.000 0.000 0.288 60 S C -1.120 173.529 174.600 0.081 0.000 1.318 60 S CA -0.865 57.378 58.200 0.072 0.000 1.056 60 S CB 1.261 64.533 63.200 0.121 0.000 0.853 60 S HN -0.053 nan 8.310 nan 0.000 0.505 61 P HA -0.008 nan 4.420 nan 0.000 0.223 61 P C 0.797 178.134 177.300 0.062 0.000 1.151 61 P CA 0.981 64.112 63.100 0.051 0.000 0.787 61 P CB -0.380 31.340 31.700 0.033 0.000 0.788 62 T N -5.016 109.578 114.554 0.066 0.000 3.145 62 T HA 0.068 4.418 4.350 0.000 0.000 0.255 62 T C 0.415 175.146 174.700 0.052 0.000 1.039 62 T CA -0.644 61.484 62.100 0.045 0.000 0.928 62 T CB -1.110 67.772 68.868 0.023 0.000 1.029 62 T HN -0.046 nan 8.240 nan 0.000 0.554 63 Y N 2.382 122.665 120.300 -0.028 0.000 2.610 63 Y HA 0.369 4.919 4.550 0.000 0.000 0.332 63 Y C -0.414 175.443 175.900 -0.071 0.000 1.201 63 Y CA -0.452 57.619 58.100 -0.048 0.000 1.465 63 Y CB 0.437 38.877 38.460 -0.033 0.000 1.283 63 Y HN 0.017 nan 8.280 nan 0.000 0.563 64 V N 7.732 127.182 119.914 -0.774 0.000 2.555 64 V HA 0.267 4.387 4.120 0.000 0.000 0.302 64 V C -0.060 175.511 176.094 -0.872 0.000 1.038 64 V CA -1.294 60.654 62.300 -0.586 0.000 0.887 64 V CB 1.614 33.195 31.823 -0.402 0.000 0.991 64 V HN 0.705 nan 8.190 nan 0.000 0.434 65 L N 3.030 124.014 121.223 -0.399 0.000 2.483 65 L HA 0.125 4.465 4.340 0.000 0.000 0.276 65 L C 1.115 177.729 176.870 -0.427 0.000 1.213 65 L CA 0.101 54.793 54.840 -0.245 0.000 0.843 65 L CB 0.233 42.273 42.059 -0.033 0.000 1.107 65 L HN 0.690 nan 8.230 nan 0.000 0.487 66 Y N 1.447 121.439 120.300 -0.513 0.000 2.207 66 Y HA -0.252 4.298 4.550 0.000 0.000 0.287 66 Y C 2.448 177.875 175.900 -0.788 0.000 1.156 66 Y CA 1.707 59.271 58.100 -0.894 0.000 1.182 66 Y CB -0.299 37.262 38.460 -1.499 0.000 0.979 66 Y HN 0.554 nan 8.280 nan 0.000 0.521 67 R N -0.181 120.120 120.500 -0.331 0.000 2.341 67 R HA -0.094 4.247 4.340 0.000 0.000 0.213 67 R C 0.143 176.423 176.300 -0.033 0.000 1.082 67 R CA 1.748 57.827 56.100 -0.034 0.000 1.017 67 R CB -0.218 30.160 30.300 0.130 0.000 0.860 67 R HN 0.182 nan 8.270 nan 0.000 0.473 68 D N 0.376 120.705 120.400 -0.119 0.000 2.469 68 D HA 0.112 4.752 4.640 0.000 0.000 0.215 68 D C -0.307 175.925 176.300 -0.113 0.000 1.154 68 D CA -0.047 53.899 54.000 -0.089 0.000 0.832 68 D CB 0.468 41.212 40.800 -0.094 0.000 1.008 68 D HN 0.187 nan 8.370 nan 0.000 0.506 69 R N 0.517 120.935 120.500 -0.137 0.000 2.297 69 R HA 0.519 4.860 4.340 0.000 0.000 0.308 69 R C 1.078 177.391 176.300 0.021 0.000 1.029 69 R CA -0.276 55.770 56.100 -0.089 0.000 0.929 69 R CB 1.592 31.829 30.300 -0.105 0.000 1.046 69 R HN -0.119 nan 8.270 nan 0.000 0.461 70 A N 3.544 126.358 122.820 -0.010 0.000 1.883 70 A HA -0.228 4.092 4.320 0.000 0.000 0.217 70 A C 1.508 179.094 177.584 0.004 0.000 1.186 70 A CA 1.561 53.596 52.037 -0.004 0.000 0.624 70 A CB -0.296 18.684 19.000 -0.033 0.000 0.822 70 A HN 0.830 nan 8.150 nan 0.000 0.444 71 E N -1.718 118.467 120.200 -0.025 0.000 2.393 71 E HA -0.214 4.136 4.350 0.000 0.000 0.201 71 E C 0.832 177.298 176.600 -0.224 0.000 1.025 71 E CA 1.246 57.565 56.400 -0.134 0.000 0.856 71 E CB -0.277 29.306 29.700 -0.195 0.000 0.771 71 E HN 0.907 nan 8.360 nan 0.000 0.526 72 W N -0.886 120.403 121.300 -0.019 0.000 2.714 72 W HA 0.511 5.171 4.660 0.000 0.000 0.353 72 W C 1.736 178.317 176.519 0.104 0.000 0.999 72 W CA -0.050 57.332 57.345 0.062 0.000 1.629 72 W CB 0.252 29.734 29.460 0.037 0.000 1.106 72 W HN 0.032 nan 8.180 nan 0.000 0.545 73 A N 1.016 123.961 122.820 0.209 0.000 2.076 73 A HA -0.251 4.069 4.320 0.000 0.000 0.220 73 A C 1.879 179.542 177.584 0.131 0.000 1.160 73 A CA 2.224 54.353 52.037 0.154 0.000 0.653 73 A CB -0.613 18.433 19.000 0.077 0.000 0.801 73 A HN 0.429 nan 8.150 nan 0.000 0.455 74 D N -0.955 119.505 120.400 0.101 0.000 2.277 74 D HA -0.003 4.638 4.640 0.000 0.000 0.208 74 D C 0.803 177.157 176.300 0.090 0.000 0.962 74 D CA 0.274 54.313 54.000 0.065 0.000 0.865 74 D CB -0.092 40.716 40.800 0.014 0.000 0.939 74 D HN 0.468 nan 8.370 nan 0.000 0.510 75 I N 1.521 122.193 120.570 0.171 0.000 2.385 75 I HA 0.065 4.236 4.170 0.000 0.000 0.294 75 I C -0.703 175.485 176.117 0.117 0.000 0.988 75 I CA -0.619 60.778 61.300 0.161 0.000 1.265 75 I CB 1.443 39.600 38.000 0.263 0.000 1.388 75 I HN -0.286 nan 8.210 nan 0.000 0.480 76 D N 9.128 129.531 120.400 0.006 0.000 2.295 76 D HA 0.284 4.924 4.640 0.000 0.000 0.248 76 D C -2.113 174.054 176.300 -0.222 0.000 1.154 76 D CA -1.156 52.807 54.000 -0.062 0.000 0.857 76 D CB 1.111 41.885 40.800 -0.043 0.000 1.117 76 D HN 0.272 nan 8.370 nan 0.000 0.468 77 P HA 0.037 nan 4.420 nan 0.000 0.270 77 P C -0.568 176.552 177.300 -0.300 0.000 1.223 77 P CA -0.361 62.362 63.100 -0.629 0.000 0.785 77 P CB 0.921 32.198 31.700 -0.705 0.000 0.923 78 V N 3.751 123.505 119.914 -0.267 0.000 2.326 78 V HA 0.279 4.399 4.120 0.000 0.000 0.281 78 V C -1.894 174.138 176.094 -0.104 0.000 1.015 78 V CA -1.858 60.352 62.300 -0.151 0.000 0.823 78 V CB 1.313 33.051 31.823 -0.141 0.000 1.009 78 V HN 0.592 nan 8.190 nan 0.000 0.436 79 P HA 0.175 nan 4.420 nan 0.000 0.277 79 P C -0.741 176.557 177.300 -0.004 0.000 1.240 79 P CA -0.481 62.607 63.100 -0.020 0.000 0.798 79 P CB 1.124 32.824 31.700 -0.001 0.000 0.979 80 Q N 1.752 121.563 119.800 0.019 0.000 2.332 80 Q HA 0.081 4.421 4.340 0.000 0.000 0.263 80 Q C -0.318 175.707 176.000 0.042 0.000 0.979 80 Q CA -0.195 55.628 55.803 0.034 0.000 0.885 80 Q CB 0.178 28.947 28.738 0.052 0.000 1.218 80 Q HN 0.286 nan 8.270 nan 0.000 0.405 81 N N 3.201 121.921 118.700 0.033 0.000 2.485 81 N HA 0.099 4.839 4.740 0.000 0.000 0.243 81 N C -0.974 174.559 175.510 0.039 0.000 0.987 81 N CA -0.259 52.809 53.050 0.031 0.000 0.940 81 N CB 1.127 39.626 38.487 0.019 0.000 1.122 81 N HN 0.507 nan 8.380 nan 0.000 0.509 82 D N 2.555 122.981 120.400 0.044 0.000 2.349 82 D HA 0.249 4.889 4.640 0.000 0.000 0.214 82 D C 0.619 176.935 176.300 0.028 0.000 1.063 82 D CA 0.715 54.740 54.000 0.042 0.000 0.847 82 D CB 0.062 40.892 40.800 0.050 0.000 0.933 82 D HN 0.803 nan 8.370 nan 0.000 0.513 83 G N 1.568 110.383 108.800 0.024 0.000 2.661 83 G HA2 -0.166 3.794 3.960 0.000 0.000 0.685 83 G HA3 -0.166 3.794 3.960 0.000 0.000 0.685 83 G C -1.827 173.082 174.900 0.015 0.000 1.298 83 G CA -0.310 44.800 45.100 0.018 0.000 0.855 83 G HN -0.066 nan 8.290 nan 0.000 0.560 84 P HA 0.081 nan 4.420 nan 0.000 0.226 84 P C 0.603 177.908 177.300 0.007 0.000 1.153 84 P CA 1.674 64.779 63.100 0.009 0.000 0.777 84 P CB 0.107 31.812 31.700 0.008 0.000 0.794 85 S N -1.269 114.434 115.700 0.006 0.000 2.413 85 S HA 0.479 4.950 4.470 0.000 0.000 0.170 85 S C -2.780 171.821 174.600 0.002 0.000 1.294 85 S CA -1.277 56.925 58.200 0.003 0.000 1.201 85 S CB 0.194 63.395 63.200 0.001 0.000 1.328 85 S HN -0.121 nan 8.310 nan 0.000 0.418 86 P HA 0.318 nan 4.420 nan 0.000 0.270 86 P C -0.288 177.007 177.300 -0.007 0.000 1.221 86 P CA -0.462 62.638 63.100 -0.000 0.000 0.788 86 P CB 0.404 32.103 31.700 -0.003 0.000 0.904 87 V N -2.697 117.213 119.914 -0.008 0.000 3.040 87 V HA 0.471 4.591 4.120 0.000 0.000 0.312 87 V C 0.422 176.504 176.094 -0.020 0.000 1.115 87 V CA -0.906 61.386 62.300 -0.012 0.000 0.998 87 V CB 1.415 33.235 31.823 -0.005 0.000 1.042 87 V HN 0.653 nan 8.190 nan 0.000 0.433 88 V N -1.526 118.371 119.914 -0.028 0.000 5.176 88 V HA -0.255 3.865 4.120 0.000 0.000 0.252 88 V C 0.295 176.352 176.094 -0.063 0.000 0.665 88 V CA 1.735 64.010 62.300 -0.040 0.000 0.654 88 V CB -2.344 29.464 31.823 -0.024 0.000 0.440 88 V HN 1.547 nan 8.190 nan 0.000 0.806 89 Q N 0.750 120.502 119.800 -0.079 0.000 2.295 89 Q HA 0.610 4.951 4.340 0.000 0.000 0.259 89 Q C 0.081 175.940 176.000 -0.235 0.000 0.976 89 Q CA -0.688 55.042 55.803 -0.122 0.000 0.923 89 Q CB 0.935 29.621 28.738 -0.088 0.000 1.185 89 Q HN 0.842 nan 8.270 nan 0.000 0.410 90 I N 4.526 124.853 120.570 -0.405 0.000 2.474 90 I HA 0.092 4.263 4.170 0.000 0.000 0.287 90 I C 0.053 175.656 176.117 -0.858 0.000 1.048 90 I CA -0.597 60.320 61.300 -0.638 0.000 1.383 90 I CB 0.941 38.457 38.000 -0.807 0.000 1.412 90 I HN 0.601 nan 8.210 nan 0.000 0.531 91 I N 7.663 127.905 120.570 -0.546 0.000 2.241 91 I HA 0.132 4.302 4.170 0.000 0.000 0.294 91 I C -0.080 175.813 176.117 -0.373 0.000 1.145 91 I CA -0.380 60.697 61.300 -0.372 0.000 1.261 91 I CB -1.219 36.664 38.000 -0.195 0.000 1.475 91 I HN 0.352 nan 8.210 nan 0.000 0.533 92 Y N 2.866 123.062 120.300 -0.174 0.000 2.457 92 Y HA 0.139 4.689 4.550 0.000 0.000 0.341 92 Y C 1.657 177.506 175.900 -0.086 0.000 1.240 92 Y CA -0.216 57.736 58.100 -0.246 0.000 1.437 92 Y CB 0.312 38.648 38.460 -0.208 0.000 1.328 92 Y HN 0.576 nan 8.280 nan 0.000 0.588 93 S N 0.193 115.963 115.700 0.118 0.000 2.617 93 S HA 0.027 4.497 4.470 0.000 0.000 0.259 93 S C 1.151 175.862 174.600 0.185 0.000 1.301 93 S CA -0.202 58.070 58.200 0.121 0.000 0.984 93 S CB 0.852 64.118 63.200 0.111 0.000 0.954 93 S HN 0.864 nan 8.310 nan 0.000 0.572 94 E N 0.618 120.903 120.200 0.142 0.000 2.107 94 E HA -0.123 4.227 4.350 0.000 0.000 0.191 94 E C 1.823 178.529 176.600 0.177 0.000 0.982 94 E CA 0.858 57.346 56.400 0.147 0.000 0.809 94 E CB -0.143 29.624 29.700 0.110 0.000 0.756 94 E HN 0.680 nan 8.360 nan 0.000 0.459 95 K N -0.172 120.328 120.400 0.167 0.000 2.057 95 K HA -0.147 4.173 4.320 0.000 0.000 0.207 95 K C 2.029 178.753 176.600 0.207 0.000 1.049 95 K CA 1.271 57.660 56.287 0.169 0.000 0.931 95 K CB -0.269 32.264 32.500 0.055 0.000 0.714 95 K HN 0.136 nan 8.250 nan 0.000 0.440 96 F N 2.011 122.010 119.950 0.082 0.000 2.102 96 F HA -0.149 4.378 4.527 0.000 0.000 0.298 96 F C 2.425 178.275 175.800 0.083 0.000 1.105 96 F CA 1.432 59.492 58.000 0.099 0.000 1.239 96 F CB -0.124 38.929 39.000 0.088 0.000 0.991 96 F HN -0.166 nan 8.300 nan 0.000 0.474 97 R N 0.045 120.792 120.500 0.412 0.000 2.148 97 R HA -0.174 4.166 4.340 0.000 0.000 0.227 97 R C 1.894 178.282 176.300 0.147 0.000 1.103 97 R CA 1.801 58.035 56.100 0.223 0.000 0.983 97 R CB -0.578 29.851 30.300 0.216 0.000 0.874 97 R HN 0.491 nan 8.270 nan 0.000 0.451 98 D N -0.753 119.743 120.400 0.159 0.000 2.110 98 D HA -0.113 4.527 4.640 0.000 0.000 0.202 98 D C 1.825 178.182 176.300 0.093 0.000 0.975 98 D CA 1.090 55.187 54.000 0.162 0.000 0.839 98 D CB 0.104 41.007 40.800 0.173 0.000 0.996 98 D HN 0.006 nan 8.370 nan 0.000 0.464 99 V N -0.058 119.840 119.914 -0.027 0.000 2.255 99 V HA -0.274 3.846 4.120 0.000 0.000 0.247 99 V C 1.998 177.851 176.094 -0.402 0.000 1.051 99 V CA 1.782 63.879 62.300 -0.339 0.000 1.018 99 V CB -0.783 30.827 31.823 -0.355 0.000 0.641 99 V HN 0.346 nan 8.190 nan 0.000 0.445 100 Y N 0.015 120.131 120.300 -0.305 0.000 2.497 100 Y HA -0.151 4.399 4.550 0.000 0.000 0.292 100 Y C 2.321 178.148 175.900 -0.121 0.000 1.137 100 Y CA 1.333 59.286 58.100 -0.245 0.000 1.285 100 Y CB -0.300 37.926 38.460 -0.391 0.000 0.991 100 Y HN 0.332 nan 8.280 nan 0.000 0.556 101 D N -1.556 118.841 120.400 -0.004 0.000 2.183 101 D HA -0.149 4.491 4.640 0.000 0.000 0.203 101 D C 1.539 177.673 176.300 -0.277 0.000 0.969 101 D CA 1.255 55.203 54.000 -0.087 0.000 0.842 101 D CB -0.242 40.527 40.800 -0.053 0.000 0.957 101 D HN 0.336 nan 8.370 nan 0.000 0.484 102 Y N -0.786 119.359 120.300 -0.258 0.000 2.420 102 Y HA -0.005 4.545 4.550 0.000 0.000 0.292 102 Y C 1.945 177.651 175.900 -0.323 0.000 1.119 102 Y CA 0.239 58.126 58.100 -0.354 0.000 1.229 102 Y CB -0.274 37.748 38.460 -0.730 0.000 1.026 102 Y HN -0.072 nan 8.280 nan 0.000 0.554 103 F N 0.893 120.622 119.950 -0.368 0.000 2.146 103 F HA -0.120 4.408 4.527 0.000 0.000 0.298 103 F C 2.156 177.783 175.800 -0.287 0.000 1.096 103 F CA 1.432 59.207 58.000 -0.374 0.000 1.275 103 F CB -0.248 38.424 39.000 -0.546 0.000 1.008 103 F HN -0.202 nan 8.300 nan 0.000 0.480 104 R N 0.078 120.415 120.500 -0.272 0.000 2.120 104 R HA -0.091 4.249 4.340 0.000 0.000 0.234 104 R C 2.385 178.476 176.300 -0.348 0.000 1.123 104 R CA 1.067 56.979 56.100 -0.313 0.000 0.975 104 R CB -0.676 29.552 30.300 -0.121 0.000 0.866 104 R HN 0.402 nan 8.270 nan 0.000 0.446 105 A N 0.376 123.013 122.820 -0.306 0.000 1.897 105 A HA -0.054 4.267 4.320 0.000 0.000 0.215 105 A C 2.278 179.738 177.584 -0.207 0.000 1.181 105 A CA 0.852 52.749 52.037 -0.234 0.000 0.620 105 A CB -0.370 18.485 19.000 -0.241 0.000 0.821 105 A HN 0.114 nan 8.150 nan 0.000 0.443 106 V N -0.370 119.403 119.914 -0.236 0.000 2.358 106 V HA -0.201 3.919 4.120 0.000 0.000 0.246 106 V C 2.492 178.315 176.094 -0.452 0.000 1.047 106 V CA 2.036 64.223 62.300 -0.188 0.000 1.035 106 V CB -0.427 31.364 31.823 -0.053 0.000 0.658 106 V HN 0.589 nan 8.190 nan 0.000 0.452 107 L N -0.232 120.465 121.223 -0.876 0.000 2.056 107 L HA -0.193 4.148 4.340 0.000 0.000 0.207 107 L C 2.497 179.096 176.870 -0.451 0.000 1.078 107 L CA 2.262 56.503 54.840 -0.998 0.000 0.749 107 L CB -0.729 40.608 42.059 -1.202 0.000 0.901 107 L HN 0.402 nan 8.230 nan 0.000 0.433 108 Q N 0.079 119.678 119.800 -0.335 0.000 2.096 108 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 108 Q C 1.810 177.744 176.000 -0.110 0.000 0.982 108 Q CA 1.903 57.598 55.803 -0.180 0.000 0.850 108 Q CB -0.123 28.524 28.738 -0.150 0.000 0.901 108 Q HN 0.630 nan 8.270 nan 0.000 0.422 109 R N -0.247 120.192 120.500 -0.102 0.000 2.388 109 R HA 0.036 4.376 4.340 0.000 0.000 0.247 109 R C -0.239 176.064 176.300 0.006 0.000 0.931 109 R CA 0.705 56.782 56.100 -0.038 0.000 1.082 109 R CB -0.008 30.276 30.300 -0.027 0.000 1.135 109 R HN 0.067 nan 8.270 nan 0.000 0.525 110 D N 2.366 122.769 120.400 0.006 0.000 2.733 110 D HA -0.218 4.422 4.640 0.000 0.000 0.232 110 D C -0.568 175.862 176.300 0.216 0.000 1.161 110 D CA 1.000 55.093 54.000 0.154 0.000 0.653 110 D CB -0.829 40.055 40.800 0.141 0.000 1.052 110 D HN 0.688 nan 8.370 nan 0.000 0.424 111 E N 0.424 120.733 120.200 0.181 0.000 2.415 111 E HA -0.046 4.304 4.350 0.000 0.000 0.260 111 E C -0.078 176.649 176.600 0.212 0.000 1.016 111 E CA -0.085 56.408 56.400 0.155 0.000 0.924 111 E CB 0.408 30.170 29.700 0.104 0.000 0.961 111 E HN 0.085 nan 8.360 nan 0.000 0.459 112 R N 3.594 124.147 120.500 0.089 0.000 2.755 112 R HA 0.181 4.522 4.340 0.000 0.000 0.268 112 R C -0.603 175.694 176.300 -0.005 0.000 1.295 112 R CA -0.301 55.807 56.100 0.013 0.000 1.379 112 R CB 0.319 30.596 30.300 -0.038 0.000 1.170 112 R HN 0.466 nan 8.270 nan 0.000 0.584 113 S N -1.085 114.631 115.700 0.028 0.000 2.677 113 S HA 0.287 4.757 4.470 0.000 0.000 0.304 113 S C 0.869 175.492 174.600 0.038 0.000 1.108 113 S CA -0.843 57.355 58.200 -0.003 0.000 0.944 113 S CB 2.423 65.596 63.200 -0.045 0.000 1.127 113 S HN 0.296 nan 8.310 nan 0.000 0.511 114 E N 1.169 121.377 120.200 0.013 0.000 2.152 114 E HA -0.124 4.226 4.350 0.000 0.000 0.192 114 E C 2.114 178.808 176.600 0.157 0.000 0.983 114 E CA 1.619 58.069 56.400 0.083 0.000 0.818 114 E CB -0.197 29.521 29.700 0.030 0.000 0.758 114 E HN 0.728 nan 8.360 nan 0.000 0.467 115 R N 0.060 120.586 120.500 0.045 0.000 2.075 115 R HA 0.051 4.392 4.340 0.000 0.000 0.232 115 R C 2.287 178.806 176.300 0.364 0.000 1.126 115 R CA 1.368 57.517 56.100 0.082 0.000 0.963 115 R CB -0.713 29.346 30.300 -0.402 0.000 0.858 115 R HN 0.114 nan 8.270 nan 0.000 0.435 116 A N 0.865 123.864 122.820 0.298 0.000 1.972 116 A HA -0.133 4.187 4.320 0.000 0.000 0.219 116 A C 1.969 179.790 177.584 0.395 0.000 1.169 116 A CA 1.056 53.368 52.037 0.458 0.000 0.635 116 A CB -0.685 18.565 19.000 0.417 0.000 0.810 116 A HN 0.490 nan 8.150 nan 0.000 0.446 117 F N 0.826 120.866 119.950 0.149 0.000 2.113 117 F HA -0.093 4.435 4.527 0.000 0.000 0.297 117 F C 2.102 177.939 175.800 0.063 0.000 1.103 117 F CA 1.941 59.981 58.000 0.067 0.000 1.248 117 F CB -0.200 38.806 39.000 0.011 0.000 0.999 117 F HN 0.119 nan 8.300 nan 0.000 0.475 118 K N -0.149 120.296 120.400 0.074 0.000 2.148 118 K HA -0.140 4.180 4.320 0.000 0.000 0.204 118 K C 1.974 178.587 176.600 0.022 0.000 1.050 118 K CA 1.313 57.593 56.287 -0.013 0.000 0.942 118 K CB -0.617 31.988 32.500 0.175 0.000 0.724 118 K HN 0.288 nan 8.250 nan 0.000 0.446 119 L N 1.843 123.160 121.223 0.156 0.000 2.079 119 L HA -0.178 4.162 4.340 0.000 0.000 0.210 119 L C 2.288 179.054 176.870 -0.173 0.000 1.081 119 L CA 2.291 57.130 54.840 -0.002 0.000 0.752 119 L CB -1.184 40.847 42.059 -0.046 0.000 0.896 119 L HN 0.276 nan 8.230 nan 0.000 0.433 120 T N -3.059 111.410 114.554 -0.143 0.000 2.929 120 T HA -0.224 4.126 4.350 0.000 0.000 0.271 120 T C 2.069 176.515 174.700 -0.423 0.000 1.085 120 T CA 1.247 63.183 62.100 -0.275 0.000 1.125 120 T CB -0.594 68.183 68.868 -0.152 0.000 0.874 120 T HN 0.492 nan 8.240 nan 0.000 0.494 121 R N 0.960 121.224 120.500 -0.393 0.000 2.090 121 R HA -0.089 4.251 4.340 0.000 0.000 0.228 121 R C 1.653 177.822 176.300 -0.218 0.000 1.110 121 R CA 1.663 57.556 56.100 -0.346 0.000 0.973 121 R CB -0.281 29.816 30.300 -0.339 0.000 0.869 121 R HN 0.365 nan 8.270 nan 0.000 0.440 122 D N 0.384 120.678 120.400 -0.178 0.000 2.123 122 D HA -0.077 4.563 4.640 0.000 0.000 0.200 122 D C 1.739 177.887 176.300 -0.252 0.000 0.976 122 D CA 1.398 55.322 54.000 -0.127 0.000 0.831 122 D CB -0.269 40.530 40.800 -0.002 0.000 0.974 122 D HN 0.314 nan 8.370 nan 0.000 0.469 123 A N 0.744 123.300 122.820 -0.441 0.000 1.940 123 A HA -0.159 4.161 4.320 0.000 0.000 0.219 123 A C 2.343 179.692 177.584 -0.391 0.000 1.176 123 A CA 0.991 52.624 52.037 -0.673 0.000 0.631 123 A CB -0.729 17.628 19.000 -1.071 0.000 0.814 123 A HN 0.212 nan 8.150 nan 0.000 0.446 124 I N -1.004 119.318 120.570 -0.414 0.000 2.353 124 I HA -0.191 3.979 4.170 0.000 0.000 0.248 124 I C 2.536 178.564 176.117 -0.149 0.000 1.119 124 I CA 1.161 62.232 61.300 -0.381 0.000 1.417 124 I CB -0.268 37.342 38.000 -0.649 0.000 1.078 124 I HN 0.427 nan 8.210 nan 0.000 0.421 125 E N 0.811 120.939 120.200 -0.119 0.000 2.077 125 E HA -0.210 4.140 4.350 0.000 0.000 0.193 125 E C 2.327 178.932 176.600 0.009 0.000 0.989 125 E CA 1.209 57.586 56.400 -0.038 0.000 0.800 125 E CB -0.027 29.648 29.700 -0.041 0.000 0.746 125 E HN 0.465 nan 8.360 nan 0.000 0.452 126 L N 0.089 121.313 121.223 0.001 0.000 2.201 126 L HA -0.101 4.239 4.340 0.000 0.000 0.212 126 L C 0.901 177.902 176.870 0.218 0.000 1.105 126 L CA 0.554 55.463 54.840 0.115 0.000 0.775 126 L CB -0.007 42.050 42.059 -0.003 0.000 0.913 126 L HN 0.063 nan 8.230 nan 0.000 0.440 127 N N -0.877 117.899 118.700 0.127 0.000 3.151 127 N HA 0.165 4.905 4.740 0.000 0.000 0.219 127 N C 0.029 175.610 175.510 0.119 0.000 1.434 127 N CA 0.192 53.334 53.050 0.154 0.000 0.767 127 N CB 0.873 39.459 38.487 0.165 0.000 1.564 127 N HN -0.002 nan 8.380 nan 0.000 0.612 128 A N 1.438 124.354 122.820 0.161 0.000 2.248 128 A HA 0.307 4.628 4.320 0.000 0.000 0.210 128 A C 1.544 179.408 177.584 0.467 0.000 1.174 128 A CA 1.159 53.380 52.037 0.306 0.000 0.750 128 A CB -0.222 18.956 19.000 0.296 0.000 0.780 128 A HN 0.636 nan 8.150 nan 0.000 0.478 129 A N -0.489 122.518 122.820 0.311 0.000 2.348 129 A HA 0.156 4.476 4.320 0.000 0.000 0.224 129 A C 0.836 178.620 177.584 0.334 0.000 1.227 129 A CA -0.277 51.948 52.037 0.314 0.000 0.885 129 A CB -0.219 18.921 19.000 0.234 0.000 0.933 129 A HN 0.381 nan 8.150 nan 0.000 0.506 130 N N 0.993 119.851 118.700 0.262 0.000 2.402 130 N HA 0.083 4.823 4.740 0.000 0.000 0.259 130 N C 0.729 176.380 175.510 0.236 0.000 1.167 130 N CA -0.173 52.941 53.050 0.107 0.000 0.949 130 N CB 0.283 38.747 38.487 -0.038 0.000 1.212 130 N HN 0.520 nan 8.380 nan 0.000 0.493 131 Y N 2.115 122.602 120.300 0.311 0.000 2.293 131 Y HA -0.008 4.543 4.550 0.000 0.000 0.291 131 Y C 1.828 177.944 175.900 0.360 0.000 1.137 131 Y CA 0.731 59.049 58.100 0.363 0.000 1.202 131 Y CB -0.753 37.873 38.460 0.277 0.000 0.990 131 Y HN 0.237 nan 8.280 nan 0.000 0.537 132 T N 0.495 114.954 114.554 -0.158 0.000 2.821 132 T HA -0.134 4.217 4.350 0.000 0.000 0.267 132 T C 2.014 176.895 174.700 0.302 0.000 1.046 132 T CA 1.677 63.844 62.100 0.112 0.000 1.139 132 T CB -0.591 68.272 68.868 -0.009 0.000 0.871 132 T HN 0.285 nan 8.240 nan 0.000 0.454 133 V N -0.378 119.546 119.914 0.016 0.000 2.379 133 V HA -0.116 4.004 4.120 0.000 0.000 0.245 133 V C 2.059 178.193 176.094 0.068 0.000 1.044 133 V CA 1.256 63.438 62.300 -0.197 0.000 1.036 133 V CB -0.654 30.747 31.823 -0.704 0.000 0.664 133 V HN 0.586 nan 8.190 nan 0.000 0.453 134 W N -0.263 121.101 121.300 0.107 0.000 2.358 134 W HA -0.203 4.457 4.660 0.000 0.000 0.303 134 W C 2.656 179.321 176.519 0.244 0.000 1.208 134 W CA 1.872 59.290 57.345 0.122 0.000 1.274 134 W CB -0.435 29.090 29.460 0.110 0.000 1.138 134 W HN 0.394 nan 8.180 nan 0.000 0.515 135 H N -1.306 118.055 119.070 0.486 0.000 2.293 135 H HA -0.273 4.283 4.556 0.000 0.000 0.300 135 H C 1.995 177.567 175.328 0.407 0.000 1.082 135 H CA 2.333 58.631 56.048 0.418 0.000 1.308 135 H CB -0.814 29.194 29.762 0.410 0.000 1.375 135 H HN 0.091 nan 8.280 nan 0.000 0.495 136 F N 1.297 121.439 119.950 0.321 0.000 2.202 136 F HA -0.118 4.409 4.527 0.000 0.000 0.301 136 F C 2.753 178.672 175.800 0.199 0.000 1.082 136 F CA 1.683 59.826 58.000 0.238 0.000 1.313 136 F CB -0.327 38.893 39.000 0.368 0.000 1.024 136 F HN 0.122 nan 8.300 nan 0.000 0.495 137 R N 0.098 120.737 120.500 0.232 0.000 2.115 137 R HA -0.110 4.231 4.340 0.000 0.000 0.230 137 R C 2.374 178.815 176.300 0.236 0.000 1.111 137 R CA 1.211 57.428 56.100 0.196 0.000 0.976 137 R CB -0.165 30.216 30.300 0.136 0.000 0.870 137 R HN 0.230 nan 8.270 nan 0.000 0.445 138 R N -0.349 120.287 120.500 0.226 0.000 2.073 138 R HA -0.035 4.305 4.340 0.000 0.000 0.229 138 R C 2.246 178.645 176.300 0.166 0.000 1.120 138 R CA 1.202 57.455 56.100 0.256 0.000 0.967 138 R CB -0.162 30.233 30.300 0.158 0.000 0.862 138 R HN 0.073 nan 8.270 nan 0.000 0.436 139 V N 1.436 121.310 119.914 -0.066 0.000 2.490 139 V HA -0.227 3.893 4.120 0.000 0.000 0.250 139 V C 2.121 178.097 176.094 -0.197 0.000 1.061 139 V CA 1.621 63.830 62.300 -0.152 0.000 1.064 139 V CB -0.271 31.405 31.823 -0.245 0.000 0.670 139 V HN 0.301 nan 8.190 nan 0.000 0.461 140 L N -1.311 119.762 121.223 -0.250 0.000 2.179 140 L HA -0.078 4.262 4.340 0.000 0.000 0.208 140 L C 2.299 179.044 176.870 -0.209 0.000 1.096 140 L CA 0.990 55.690 54.840 -0.233 0.000 0.779 140 L CB -0.403 41.577 42.059 -0.130 0.000 0.922 140 L HN 0.277 nan 8.230 nan 0.000 0.443 141 L N -0.620 120.559 121.223 -0.075 0.000 2.042 141 L HA -0.198 4.143 4.340 0.000 0.000 0.210 141 L C 2.969 179.748 176.870 -0.151 0.000 1.076 141 L CA 1.089 55.874 54.840 -0.092 0.000 0.749 141 L CB -0.441 41.772 42.059 0.255 0.000 0.893 141 L HN 0.259 nan 8.230 nan 0.000 0.432 142 R N -0.382 120.027 120.500 -0.150 0.000 2.061 142 R HA -0.066 4.275 4.340 0.000 0.000 0.230 142 R C 2.385 178.558 176.300 -0.213 0.000 1.140 142 R CA 1.642 57.578 56.100 -0.272 0.000 0.940 142 R CB -1.013 29.135 30.300 -0.253 0.000 0.839 142 R HN 0.284 nan 8.270 nan 0.000 0.429 143 S N 1.616 117.211 115.700 -0.175 0.000 2.400 143 S HA -0.063 4.408 4.470 0.000 0.000 0.232 143 S C 1.890 176.396 174.600 -0.158 0.000 1.025 143 S CA 1.036 59.146 58.200 -0.150 0.000 0.993 143 S CB -0.139 62.981 63.200 -0.134 0.000 0.808 143 S HN 0.249 nan 8.310 nan 0.000 0.478 144 L N 0.645 121.747 121.223 -0.201 0.000 2.628 144 L HA 0.203 4.544 4.340 0.000 0.000 0.229 144 L C -0.083 176.668 176.870 -0.198 0.000 1.137 144 L CA -0.093 54.623 54.840 -0.207 0.000 0.909 144 L CB -0.509 41.379 42.059 -0.286 0.000 1.137 144 L HN 0.171 nan 8.230 nan 0.000 0.470 145 Q N 0.590 120.275 119.800 -0.192 0.000 2.439 145 Q HA -0.179 4.161 4.340 0.000 0.000 0.325 145 Q C -0.351 175.553 176.000 -0.161 0.000 1.372 145 Q CA 0.695 56.396 55.803 -0.169 0.000 0.909 145 Q CB -1.170 27.489 28.738 -0.133 0.000 1.167 145 Q HN 0.240 nan 8.270 nan 0.000 0.418 146 K N 0.981 121.259 120.400 -0.202 0.000 2.319 146 K HA 0.068 4.389 4.320 0.000 0.000 0.265 146 K C 0.221 176.771 176.600 -0.084 0.000 1.000 146 K CA -0.398 55.772 56.287 -0.195 0.000 0.943 146 K CB 0.408 32.706 32.500 -0.337 0.000 0.950 146 K HN 0.173 nan 8.250 nan 0.000 0.485 147 D N 2.683 123.055 120.400 -0.047 0.000 2.349 147 D HA -0.018 4.622 4.640 0.000 0.000 0.266 147 D C 0.997 177.321 176.300 0.040 0.000 1.293 147 D CA 0.129 54.127 54.000 -0.003 0.000 0.926 147 D CB 0.253 41.056 40.800 0.005 0.000 1.090 147 D HN 0.348 nan 8.370 nan 0.000 0.502 148 L N 2.696 123.953 121.223 0.055 0.000 2.201 148 L HA -0.130 4.210 4.340 0.000 0.000 0.212 148 L C 2.190 179.107 176.870 0.078 0.000 1.105 148 L CA 0.592 55.493 54.840 0.102 0.000 0.775 148 L CB -0.238 41.908 42.059 0.145 0.000 0.913 148 L HN 0.431 nan 8.230 nan 0.000 0.440 149 Q N 0.059 119.888 119.800 0.049 0.000 2.230 149 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 149 Q C 1.946 177.968 176.000 0.035 0.000 0.963 149 Q CA 1.101 56.922 55.803 0.029 0.000 0.866 149 Q CB 0.151 28.898 28.738 0.014 0.000 0.931 149 Q HN 0.549 nan 8.270 nan 0.000 0.452 150 E N 0.480 120.711 120.200 0.052 0.000 2.047 150 E HA -0.218 4.132 4.350 0.000 0.000 0.191 150 E C 1.655 178.322 176.600 0.112 0.000 0.987 150 E CA 1.173 57.612 56.400 0.065 0.000 0.799 150 E CB 0.142 29.881 29.700 0.064 0.000 0.752 150 E HN 0.134 nan 8.360 nan 0.000 0.449 151 E N -0.054 120.235 120.200 0.148 0.000 2.153 151 E HA -0.168 4.183 4.350 0.000 0.000 0.194 151 E C 1.887 178.609 176.600 0.204 0.000 0.988 151 E CA 1.125 57.669 56.400 0.240 0.000 0.811 151 E CB -0.028 29.837 29.700 0.275 0.000 0.746 151 E HN 0.251 nan 8.360 nan 0.000 0.466 152 M N 0.437 120.086 119.600 0.082 0.000 2.175 152 M HA -0.100 4.380 4.480 0.000 0.000 0.264 152 M C 1.527 177.788 176.300 -0.064 0.000 1.063 152 M CA 1.111 56.396 55.300 -0.026 0.000 1.119 152 M CB -0.888 31.676 32.600 -0.061 0.000 1.377 152 M HN 0.136 nan 8.290 nan 0.000 0.415 153 N N -0.143 118.554 118.700 -0.005 0.000 2.166 153 N HA -0.192 4.548 4.740 0.000 0.000 0.186 153 N C 1.581 177.099 175.510 0.014 0.000 1.019 153 N CA 1.133 54.173 53.050 -0.016 0.000 0.856 153 N CB -0.729 37.768 38.487 0.016 0.000 0.993 153 N HN 0.416 nan 8.380 nan 0.000 0.426 154 Y N 0.990 121.267 120.300 -0.038 0.000 2.145 154 Y HA -0.090 4.461 4.550 0.000 0.000 0.286 154 Y C 2.184 178.057 175.900 -0.044 0.000 1.145 154 Y CA 1.092 59.176 58.100 -0.028 0.000 1.148 154 Y CB -0.547 37.920 38.460 0.011 0.000 0.981 154 Y HN -0.049 nan 8.280 nan 0.000 0.507 155 I N 0.204 120.668 120.570 -0.177 0.000 2.493 155 I HA -0.242 3.929 4.170 0.000 0.000 0.254 155 I C 2.091 177.970 176.117 -0.396 0.000 1.160 155 I CA 0.886 61.993 61.300 -0.322 0.000 1.445 155 I CB -0.561 37.384 38.000 -0.092 0.000 1.086 155 I HN 0.332 nan 8.210 nan 0.000 0.433 156 I N 0.458 120.798 120.570 -0.384 0.000 2.179 156 I HA -0.286 3.884 4.170 0.000 0.000 0.242 156 I C 2.595 178.621 176.117 -0.152 0.000 1.088 156 I CA 1.605 62.636 61.300 -0.449 0.000 1.357 156 I CB -1.469 36.304 38.000 -0.377 0.000 1.051 156 I HN 0.264 nan 8.210 nan 0.000 0.409 157 A N 1.211 123.936 122.820 -0.158 0.000 1.877 157 A HA -0.162 4.159 4.320 0.000 0.000 0.216 157 A C 2.324 179.816 177.584 -0.154 0.000 1.186 157 A CA 1.305 53.275 52.037 -0.112 0.000 0.620 157 A CB -0.706 18.234 19.000 -0.101 0.000 0.822 157 A HN 0.342 nan 8.150 nan 0.000 0.443 158 I N -0.274 120.124 120.570 -0.286 0.000 2.179 158 I HA -0.257 3.913 4.170 0.000 0.000 0.242 158 I C 2.355 178.354 176.117 -0.197 0.000 1.088 158 I CA 1.453 62.590 61.300 -0.271 0.000 1.357 158 I CB -0.512 37.244 38.000 -0.408 0.000 1.051 158 I HN 0.317 nan 8.210 nan 0.000 0.409 159 I N 0.775 121.195 120.570 -0.250 0.000 2.226 159 I HA -0.282 3.889 4.170 0.000 0.000 0.245 159 I C 2.367 178.407 176.117 -0.128 0.000 1.100 159 I CA 1.468 62.594 61.300 -0.290 0.000 1.374 159 I CB -0.415 37.287 38.000 -0.496 0.000 1.057 159 I HN 0.257 nan 8.210 nan 0.000 0.413 160 E N 0.562 120.734 120.200 -0.047 0.000 2.160 160 E HA -0.236 4.114 4.350 0.000 0.000 0.195 160 E C 2.012 178.599 176.600 -0.021 0.000 0.991 160 E CA 1.162 57.547 56.400 -0.024 0.000 0.810 160 E CB 0.026 29.733 29.700 0.011 0.000 0.742 160 E HN 0.553 nan 8.360 nan 0.000 0.466 161 E N 0.412 120.592 120.200 -0.033 0.000 2.033 161 E HA -0.069 4.282 4.350 0.000 0.000 0.189 161 E C 0.549 177.153 176.600 0.007 0.000 0.979 161 E CA 0.652 57.043 56.400 -0.015 0.000 0.802 161 E CB 0.217 29.901 29.700 -0.027 0.000 0.763 161 E HN 0.183 nan 8.360 nan 0.000 0.449 162 Q N 0.541 120.342 119.800 0.002 0.000 2.815 162 Q HA 0.161 4.501 4.340 0.000 0.000 0.329 162 Q C -2.218 173.830 176.000 0.080 0.000 1.037 162 Q CA -1.434 54.398 55.803 0.048 0.000 1.002 162 Q CB 1.254 30.026 28.738 0.057 0.000 1.274 162 Q HN 0.102 nan 8.270 nan 0.000 0.452 163 P HA -0.148 nan 4.420 nan 0.000 0.228 163 P C 0.700 178.285 177.300 0.474 0.000 1.151 163 P CA 1.001 64.255 63.100 0.257 0.000 0.770 163 P CB 0.335 32.150 31.700 0.192 0.000 0.786 164 K N -1.614 118.986 120.400 0.334 0.000 2.358 164 K HA 0.116 4.436 4.320 0.000 0.000 0.197 164 K C 0.442 177.327 176.600 0.475 0.000 1.025 164 K CA -0.095 56.420 56.287 0.380 0.000 1.104 164 K CB -0.307 32.319 32.500 0.211 0.000 0.855 164 K HN 0.086 nan 8.250 nan 0.000 0.531 165 N N 1.215 120.131 118.700 0.360 0.000 2.430 165 N HA -0.073 4.668 4.740 0.000 0.000 0.265 165 N C 0.772 176.404 175.510 0.203 0.000 1.100 165 N CA -0.022 53.181 53.050 0.256 0.000 0.961 165 N CB 0.439 39.008 38.487 0.136 0.000 1.075 165 N HN 0.043 nan 8.380 nan 0.000 0.478 166 Y N 4.289 124.553 120.300 -0.060 0.000 2.114 166 Y HA -0.194 4.356 4.550 0.000 0.000 0.284 166 Y C 1.716 177.502 175.900 -0.191 0.000 1.143 166 Y CA 1.701 59.558 58.100 -0.406 0.000 1.135 166 Y CB -0.018 38.200 38.460 -0.402 0.000 0.980 166 Y HN 0.546 nan 8.280 nan 0.000 0.499 167 Q N 0.040 119.599 119.800 -0.401 0.000 2.173 167 Q HA -0.214 4.127 4.340 0.000 0.000 0.208 167 Q C 2.529 177.916 176.000 -1.021 0.000 0.989 167 Q CA 1.763 57.163 55.803 -0.672 0.000 0.872 167 Q CB -1.192 27.258 28.738 -0.480 0.000 0.909 167 Q HN 0.524 nan 8.270 nan 0.000 0.420 168 V N -0.820 118.638 119.914 -0.760 0.000 2.358 168 V HA -0.210 3.910 4.120 0.000 0.000 0.246 168 V C 1.682 177.371 176.094 -0.676 0.000 1.047 168 V CA 1.492 63.317 62.300 -0.793 0.000 1.035 168 V CB -0.367 31.171 31.823 -0.476 0.000 0.658 168 V HN 0.395 nan 8.190 nan 0.000 0.452 169 W N -0.823 120.152 121.300 -0.542 0.000 2.418 169 W HA -0.061 4.599 4.660 0.000 0.000 0.292 169 W C 2.444 178.645 176.519 -0.530 0.000 1.213 169 W CA 1.406 58.455 57.345 -0.494 0.000 1.283 169 W CB -0.710 28.524 29.460 -0.376 0.000 1.119 169 W HN 0.362 nan 8.180 nan 0.000 0.542 170 H N -1.006 117.714 119.070 -0.585 0.000 2.319 170 H HA -0.304 4.252 4.556 0.000 0.000 0.297 170 H C 2.141 177.206 175.328 -0.438 0.000 1.097 170 H CA 2.225 57.929 56.048 -0.574 0.000 1.285 170 H CB -0.358 28.924 29.762 -0.799 0.000 1.368 170 H HN 0.215 nan 8.280 nan 0.000 0.495 171 H N 0.554 119.178 119.070 -0.743 0.000 2.352 171 H HA -0.109 4.447 4.556 0.000 0.000 0.299 171 H C 2.740 177.767 175.328 -0.502 0.000 1.097 171 H CA 2.015 57.654 56.048 -0.683 0.000 1.311 171 H CB -0.146 29.196 29.762 -0.700 0.000 1.377 171 H HN 0.224 nan 8.280 nan 0.000 0.504 172 R N 0.175 120.443 120.500 -0.386 0.000 2.115 172 R HA -0.122 4.218 4.340 0.000 0.000 0.230 172 R C 2.476 178.611 176.300 -0.275 0.000 1.111 172 R CA 1.373 57.261 56.100 -0.353 0.000 0.976 172 R CB -0.115 29.921 30.300 -0.440 0.000 0.870 172 R HN 0.292 nan 8.270 nan 0.000 0.445 173 R N -0.113 120.203 120.500 -0.306 0.000 2.081 173 R HA -0.088 4.252 4.340 0.000 0.000 0.235 173 R C 2.127 178.210 176.300 -0.361 0.000 1.131 173 R CA 1.556 57.427 56.100 -0.383 0.000 0.960 173 R CB -0.152 29.787 30.300 -0.602 0.000 0.856 173 R HN 0.082 nan 8.270 nan 0.000 0.436 174 V N 1.386 120.997 119.914 -0.506 0.000 2.255 174 V HA -0.278 3.842 4.120 0.000 0.000 0.247 174 V C 2.314 177.969 176.094 -0.732 0.000 1.051 174 V CA 1.877 63.764 62.300 -0.689 0.000 1.018 174 V CB -0.457 30.770 31.823 -0.995 0.000 0.641 174 V HN 0.350 nan 8.190 nan 0.000 0.445 175 L N -0.418 120.432 121.223 -0.623 0.000 2.079 175 L HA -0.161 4.179 4.340 0.000 0.000 0.210 175 L C 2.428 179.288 176.870 -0.017 0.000 1.081 175 L CA 1.051 55.708 54.840 -0.306 0.000 0.752 175 L CB -0.779 41.135 42.059 -0.242 0.000 0.896 175 L HN 0.211 nan 8.230 nan 0.000 0.433 176 V N 0.388 120.329 119.914 0.046 0.000 2.379 176 V HA -0.214 3.906 4.120 0.000 0.000 0.245 176 V C 2.550 178.904 176.094 0.432 0.000 1.044 176 V CA 1.935 64.390 62.300 0.257 0.000 1.036 176 V CB -0.591 31.485 31.823 0.422 0.000 0.664 176 V HN 0.583 nan 8.190 nan 0.000 0.453 177 E N -0.846 119.626 120.200 0.453 0.000 2.047 177 E HA -0.251 4.099 4.350 0.000 0.000 0.191 177 E C 2.138 178.985 176.600 0.412 0.000 0.987 177 E CA 1.559 58.231 56.400 0.453 0.000 0.799 177 E CB -0.520 29.423 29.700 0.404 0.000 0.752 177 E HN 0.604 nan 8.360 nan 0.000 0.449 178 W N 1.703 123.086 121.300 0.137 0.000 2.317 178 W HA -0.100 4.560 4.660 0.000 0.000 0.318 178 W C 2.382 178.946 176.519 0.076 0.000 1.227 178 W CA 0.710 58.100 57.345 0.075 0.000 1.269 178 W CB -1.033 28.441 29.460 0.023 0.000 1.155 178 W HN 0.056 nan 8.180 nan 0.000 0.484 179 L N 0.248 121.667 121.223 0.327 0.000 2.376 179 L HA -0.107 4.233 4.340 0.000 0.000 0.219 179 L C 1.352 178.333 176.870 0.185 0.000 1.133 179 L CA 0.880 55.838 54.840 0.198 0.000 0.816 179 L CB -0.654 41.487 42.059 0.137 0.000 0.933 179 L HN -0.070 nan 8.230 nan 0.000 0.449 180 K N 0.365 120.929 120.400 0.272 0.000 3.130 180 K HA -0.232 4.089 4.320 0.000 0.000 0.282 180 K C -0.170 176.575 176.600 0.242 0.000 1.145 180 K CA 0.948 57.442 56.287 0.346 0.000 0.831 180 K CB -1.700 30.945 32.500 0.241 0.000 1.226 180 K HN 0.391 nan 8.250 nan 0.000 0.478 181 D N 0.268 120.706 120.400 0.065 0.000 2.440 181 D HA 0.258 4.898 4.640 0.000 0.000 0.239 181 D C -1.826 174.278 176.300 -0.328 0.000 1.084 181 D CA -2.015 51.916 54.000 -0.114 0.000 0.843 181 D CB 1.299 42.073 40.800 -0.042 0.000 1.097 181 D HN -0.093 nan 8.370 nan 0.000 0.531 182 P HA 0.078 nan 4.420 nan 0.000 0.272 182 P C 0.745 177.846 177.300 -0.332 0.000 1.408 182 P CA -0.055 62.632 63.100 -0.689 0.000 0.996 182 P CB 0.348 31.199 31.700 -1.415 0.000 1.481 183 S N 0.545 116.111 115.700 -0.224 0.000 2.383 183 S HA -0.233 4.237 4.470 0.000 0.000 0.229 183 S C 1.938 176.487 174.600 -0.085 0.000 1.030 183 S CA 1.203 59.325 58.200 -0.130 0.000 1.002 183 S CB -1.001 62.144 63.200 -0.091 0.000 0.829 183 S HN 0.232 nan 8.310 nan 0.000 0.467 184 Q N 0.391 120.147 119.800 -0.072 0.000 2.269 184 Q HA 0.055 4.395 4.340 0.000 0.000 0.201 184 Q C 2.055 178.073 176.000 0.029 0.000 0.946 184 Q CA 0.666 56.452 55.803 -0.029 0.000 0.877 184 Q CB -0.076 28.628 28.738 -0.056 0.000 0.963 184 Q HN 0.451 nan 8.270 nan 0.000 0.472 185 E N 1.329 121.542 120.200 0.021 0.000 2.055 185 E HA -0.236 4.114 4.350 0.000 0.000 0.209 185 E C 2.020 178.690 176.600 0.115 0.000 1.036 185 E CA 1.327 57.801 56.400 0.123 0.000 0.849 185 E CB -0.527 29.221 29.700 0.079 0.000 0.767 185 E HN 0.381 nan 8.360 nan 0.000 0.461 186 L N 0.667 121.881 121.223 -0.015 0.000 2.083 186 L HA -0.178 4.162 4.340 0.000 0.000 0.209 186 L C 2.431 179.235 176.870 -0.110 0.000 1.083 186 L CA 1.235 56.013 54.840 -0.104 0.000 0.752 186 L CB -0.446 41.509 42.059 -0.173 0.000 0.899 186 L HN 0.143 nan 8.230 nan 0.000 0.433 187 E N -0.171 120.009 120.200 -0.033 0.000 2.028 187 E HA -0.234 4.116 4.350 0.000 0.000 0.191 187 E C 2.015 178.635 176.600 0.033 0.000 0.988 187 E CA 1.327 57.720 56.400 -0.012 0.000 0.799 187 E CB -0.243 29.470 29.700 0.022 0.000 0.755 187 E HN 0.321 nan 8.360 nan 0.000 0.447 188 F N 1.792 121.719 119.950 -0.038 0.000 2.065 188 F HA -0.228 4.299 4.527 0.000 0.000 0.298 188 F C 2.013 177.820 175.800 0.012 0.000 1.112 188 F CA 1.527 59.515 58.000 -0.020 0.000 1.212 188 F CB -0.267 38.719 39.000 -0.023 0.000 0.975 188 F HN -0.086 nan 8.300 nan 0.000 0.476 189 I N 0.296 120.823 120.570 -0.071 0.000 2.361 189 I HA -0.297 3.873 4.170 0.000 0.000 0.251 189 I C 2.650 178.630 176.117 -0.228 0.000 1.133 189 I CA 1.107 62.317 61.300 -0.149 0.000 1.413 189 I CB -0.994 37.002 38.000 -0.007 0.000 1.073 189 I HN 0.278 nan 8.210 nan 0.000 0.424 190 A N 0.606 123.317 122.820 -0.182 0.000 1.933 190 A HA -0.222 4.098 4.320 0.000 0.000 0.218 190 A C 1.929 179.468 177.584 -0.075 0.000 1.175 190 A CA 1.987 53.971 52.037 -0.088 0.000 0.628 190 A CB -0.508 18.452 19.000 -0.066 0.000 0.814 190 A HN 0.320 nan 8.150 nan 0.000 0.444 191 D N 0.197 120.516 120.400 -0.134 0.000 2.084 191 D HA -0.130 4.510 4.640 0.000 0.000 0.194 191 D C 1.927 178.125 176.300 -0.169 0.000 0.990 191 D CA 1.038 54.960 54.000 -0.130 0.000 0.826 191 D CB -0.322 40.396 40.800 -0.137 0.000 0.971 191 D HN 0.317 nan 8.370 nan 0.000 0.453 192 I N 0.830 121.220 120.570 -0.300 0.000 2.163 192 I HA -0.225 3.946 4.170 0.000 0.000 0.243 192 I C 2.437 178.484 176.117 -0.117 0.000 1.085 192 I CA 0.885 62.054 61.300 -0.219 0.000 1.347 192 I CB -0.961 36.907 38.000 -0.219 0.000 1.044 192 I HN 0.094 nan 8.210 nan 0.000 0.408 193 L N 0.498 121.631 121.223 -0.149 0.000 2.353 193 L HA -0.196 4.144 4.340 0.000 0.000 0.220 193 L C 2.118 178.968 176.870 -0.034 0.000 1.133 193 L CA 0.662 55.428 54.840 -0.123 0.000 0.798 193 L CB -0.607 41.327 42.059 -0.208 0.000 0.922 193 L HN 0.333 nan 8.230 nan 0.000 0.445 194 N N -0.120 118.561 118.700 -0.032 0.000 2.216 194 N HA -0.140 4.600 4.740 0.000 0.000 0.183 194 N C 1.828 177.338 175.510 -0.001 0.000 1.017 194 N CA 0.990 54.036 53.050 -0.006 0.000 0.861 194 N CB 0.003 38.486 38.487 -0.007 0.000 0.986 194 N HN 0.466 nan 8.380 nan 0.000 0.428 195 Q N -0.460 119.333 119.800 -0.011 0.000 2.079 195 Q HA -0.057 4.283 4.340 0.000 0.000 0.200 195 Q C -0.280 175.733 176.000 0.022 0.000 0.974 195 Q CA 0.915 56.720 55.803 0.004 0.000 0.840 195 Q CB 0.192 28.929 28.738 -0.001 0.000 0.898 195 Q HN 0.156 nan 8.270 nan 0.000 0.430 196 D N -1.787 118.628 120.400 0.025 0.000 2.354 196 D HA 0.233 4.873 4.640 0.000 0.000 0.230 196 D C -0.755 175.587 176.300 0.070 0.000 1.361 196 D CA -0.185 53.846 54.000 0.052 0.000 0.992 196 D CB 1.028 41.864 40.800 0.060 0.000 1.409 196 D HN 0.039 nan 8.370 nan 0.000 0.573 197 A N 3.658 126.542 122.820 0.107 0.000 2.264 197 A HA -0.004 4.316 4.320 0.000 0.000 0.207 197 A C 1.217 179.050 177.584 0.416 0.000 1.196 197 A CA 0.695 52.849 52.037 0.196 0.000 0.778 197 A CB -0.032 19.074 19.000 0.177 0.000 0.779 197 A HN 0.457 nan 8.150 nan 0.000 0.483 198 K N -0.269 120.321 120.400 0.317 0.000 2.501 198 K HA 0.079 4.399 4.320 0.000 0.000 0.204 198 K C -0.034 176.777 176.600 0.351 0.000 1.067 198 K CA -0.442 56.070 56.287 0.374 0.000 1.060 198 K CB 0.254 32.869 32.500 0.192 0.000 0.873 198 K HN 0.272 nan 8.250 nan 0.000 0.540 199 N N 1.663 120.502 118.700 0.232 0.000 2.394 199 N HA -0.139 4.601 4.740 0.000 0.000 0.277 199 N C 0.624 176.225 175.510 0.152 0.000 1.346 199 N CA 0.476 53.589 53.050 0.104 0.000 0.910 199 N CB 0.184 38.663 38.487 -0.012 0.000 1.201 199 N HN 0.144 nan 8.380 nan 0.000 0.488 200 Y N 4.703 124.968 120.300 -0.058 0.000 2.097 200 Y HA -0.266 4.284 4.550 0.000 0.000 0.282 200 Y C 1.954 177.775 175.900 -0.132 0.000 1.152 200 Y CA 1.907 59.959 58.100 -0.080 0.000 1.136 200 Y CB -0.145 38.181 38.460 -0.223 0.000 0.975 200 Y HN 0.689 nan 8.280 nan 0.000 0.498 201 H N -1.074 117.931 119.070 -0.108 0.000 2.387 201 H HA -0.073 4.483 4.556 0.000 0.000 0.299 201 H C 2.303 177.023 175.328 -1.013 0.000 1.090 201 H CA 1.160 56.913 56.048 -0.492 0.000 1.332 201 H CB -0.962 28.441 29.762 -0.598 0.000 1.386 201 H HN 0.452 nan 8.280 nan 0.000 0.516 202 A N 0.228 122.475 122.820 -0.955 0.000 1.930 202 A HA -0.140 4.181 4.320 0.000 0.000 0.217 202 A C 2.289 179.497 177.584 -0.625 0.000 1.175 202 A CA 1.010 52.362 52.037 -1.141 0.000 0.627 202 A CB -1.004 17.580 19.000 -0.693 0.000 0.815 202 A HN 0.429 nan 8.150 nan 0.000 0.443 203 W N -0.304 120.794 121.300 -0.336 0.000 2.381 203 W HA -0.115 4.545 4.660 0.000 0.000 0.301 203 W C 2.646 178.989 176.519 -0.294 0.000 1.205 203 W CA 1.364 58.552 57.345 -0.262 0.000 1.285 203 W CB -0.104 29.195 29.460 -0.268 0.000 1.133 203 W HN 0.461 nan 8.180 nan 0.000 0.521 204 Q N -0.452 119.271 119.800 -0.129 0.000 2.084 204 Q HA -0.301 4.039 4.340 0.000 0.000 0.202 204 Q C 2.095 178.091 176.000 -0.008 0.000 0.978 204 Q CA 2.031 57.761 55.803 -0.122 0.000 0.844 204 Q CB -0.372 28.296 28.738 -0.117 0.000 0.898 204 Q HN 0.364 nan 8.270 nan 0.000 0.426 205 H N 0.146 119.129 119.070 -0.145 0.000 2.353 205 H HA -0.076 4.480 4.556 0.000 0.000 0.300 205 H C 2.076 177.489 175.328 0.142 0.000 1.090 205 H CA 2.054 58.113 56.048 0.018 0.000 1.327 205 H CB 0.056 29.827 29.762 0.016 0.000 1.383 205 H HN 0.141 nan 8.280 nan 0.000 0.508 206 R N 0.059 120.562 120.500 0.004 0.000 2.096 206 R HA -0.135 4.205 4.340 0.000 0.000 0.235 206 R C 2.267 178.552 176.300 -0.024 0.000 1.127 206 R CA 1.840 57.920 56.100 -0.033 0.000 0.968 206 R CB 0.001 30.252 30.300 -0.083 0.000 0.861 206 R HN 0.507 nan 8.270 nan 0.000 0.440 207 Q N -1.209 118.558 119.800 -0.055 0.000 2.123 207 Q HA -0.206 4.134 4.340 0.000 0.000 0.199 207 Q C 1.661 177.709 176.000 0.081 0.000 0.966 207 Q CA 1.536 57.244 55.803 -0.159 0.000 0.845 207 Q CB -0.180 28.225 28.738 -0.555 0.000 0.907 207 Q HN 0.490 nan 8.270 nan 0.000 0.439 208 W N 0.626 121.870 121.300 -0.093 0.000 2.379 208 W HA -0.183 4.477 4.660 0.000 0.000 0.307 208 W C 1.832 178.327 176.519 -0.041 0.000 1.200 208 W CA 1.154 58.473 57.345 -0.042 0.000 1.297 208 W CB -0.254 29.177 29.460 -0.048 0.000 1.140 208 W HN -0.199 nan 8.180 nan 0.000 0.507 209 V N 1.523 121.484 119.914 0.079 0.000 2.332 209 V HA -0.343 3.777 4.120 0.000 0.000 0.248 209 V C 2.240 178.260 176.094 -0.124 0.000 1.055 209 V CA 2.168 64.436 62.300 -0.053 0.000 1.038 209 V CB -0.863 30.950 31.823 -0.016 0.000 0.651 209 V HN 0.252 nan 8.190 nan 0.000 0.450 210 I N -0.632 119.820 120.570 -0.197 0.000 2.252 210 I HA -0.282 3.888 4.170 0.000 0.000 0.245 210 I C 2.670 178.404 176.117 -0.637 0.000 1.102 210 I CA 1.591 62.623 61.300 -0.446 0.000 1.385 210 I CB -0.363 37.337 38.000 -0.499 0.000 1.064 210 I HN 0.399 nan 8.210 nan 0.000 0.414 211 Q N 0.285 119.877 119.800 -0.347 0.000 2.020 211 Q HA -0.179 4.161 4.340 0.000 0.000 0.198 211 Q C 2.230 178.122 176.000 -0.180 0.000 0.974 211 Q CA 1.100 56.846 55.803 -0.096 0.000 0.829 211 Q CB -0.058 28.778 28.738 0.163 0.000 0.894 211 Q HN 0.380 nan 8.270 nan 0.000 0.433 212 E N 0.405 120.346 120.200 -0.432 0.000 2.070 212 E HA -0.165 4.186 4.350 0.000 0.000 0.197 212 E C 1.449 177.649 176.600 -0.666 0.000 1.004 212 E CA 1.281 57.267 56.400 -0.690 0.000 0.805 212 E CB -0.180 28.729 29.700 -1.319 0.000 0.744 212 E HN 0.341 nan 8.360 nan 0.000 0.451 213 F N 0.554 120.298 119.950 -0.344 0.000 2.645 213 F HA 0.213 4.741 4.527 0.000 0.000 0.300 213 F C 0.265 175.963 175.800 -0.169 0.000 1.115 213 F CA -0.382 57.484 58.000 -0.224 0.000 1.355 213 F CB 0.218 39.086 39.000 -0.222 0.000 1.026 213 F HN -0.272 nan 8.300 nan 0.000 0.536 214 R N 0.969 121.434 120.500 -0.058 0.000 3.225 214 R HA -0.203 4.138 4.340 0.000 0.000 0.245 214 R C -0.548 175.688 176.300 -0.106 0.000 0.928 214 R CA 0.369 56.481 56.100 0.020 0.000 0.632 214 R CB -2.640 27.776 30.300 0.194 0.000 1.038 214 R HN 0.446 nan 8.270 nan 0.000 0.461 215 L N -0.415 120.583 121.223 -0.375 0.000 2.865 215 L HA 0.187 4.527 4.340 0.000 0.000 0.233 215 L C 1.071 177.756 176.870 -0.309 0.000 1.320 215 L CA -0.291 54.402 54.840 -0.245 0.000 1.225 215 L CB -0.232 41.715 42.059 -0.186 0.000 1.542 215 L HN 0.247 nan 8.230 nan 0.000 0.432 216 W N -0.822 120.477 121.300 -0.001 0.000 2.770 216 W HA -0.000 4.660 4.660 0.000 0.000 0.256 216 W C 1.760 178.273 176.519 -0.011 0.000 1.291 216 W CA -0.235 57.102 57.345 -0.013 0.000 1.396 216 W CB -0.118 29.307 29.460 -0.058 0.000 1.114 216 W HN 0.332 nan 8.180 nan 0.000 0.637 217 D N 0.672 121.180 120.400 0.180 0.000 2.154 217 D HA -0.224 4.416 4.640 0.000 0.000 0.190 217 D C 1.343 177.691 176.300 0.081 0.000 1.003 217 D CA 1.536 55.599 54.000 0.106 0.000 0.849 217 D CB -0.447 40.392 40.800 0.064 0.000 0.942 217 D HN 0.206 nan 8.370 nan 0.000 0.446 218 N N -0.234 118.505 118.700 0.066 0.000 2.204 218 N HA -0.002 4.738 4.740 0.000 0.000 0.219 218 N C 0.964 176.534 175.510 0.100 0.000 1.151 218 N CA -0.000 53.088 53.050 0.065 0.000 0.867 218 N CB 1.094 39.604 38.487 0.038 0.000 1.043 218 N HN 0.105 nan 8.380 nan 0.000 0.516 219 E N 1.300 121.574 120.200 0.123 0.000 2.072 219 E HA -0.040 4.310 4.350 0.000 0.000 0.191 219 E C 1.718 178.437 176.600 0.199 0.000 0.985 219 E CA 0.642 57.155 56.400 0.188 0.000 0.801 219 E CB -0.082 29.745 29.700 0.212 0.000 0.750 219 E HN 0.118 nan 8.360 nan 0.000 0.452 220 L N 0.849 122.149 121.223 0.128 0.000 2.191 220 L HA -0.138 4.202 4.340 0.000 0.000 0.212 220 L C 2.312 179.197 176.870 0.025 0.000 1.103 220 L CA 1.823 56.694 54.840 0.050 0.000 0.769 220 L CB -0.456 41.603 42.059 -0.000 0.000 0.908 220 L HN 0.268 nan 8.230 nan 0.000 0.438 221 Q N -2.122 117.716 119.800 0.064 0.000 2.083 221 Q HA -0.256 4.085 4.340 0.000 0.000 0.198 221 Q C 2.225 178.280 176.000 0.091 0.000 0.969 221 Q CA 1.537 57.372 55.803 0.054 0.000 0.838 221 Q CB -0.316 28.460 28.738 0.064 0.000 0.900 221 Q HN 0.593 nan 8.270 nan 0.000 0.436 222 Y N 0.592 120.902 120.300 0.016 0.000 2.128 222 Y HA -0.235 4.316 4.550 0.000 0.000 0.284 222 Y C 2.000 177.919 175.900 0.032 0.000 1.154 222 Y CA 1.513 59.631 58.100 0.030 0.000 1.149 222 Y CB -0.433 38.057 38.460 0.049 0.000 0.976 222 Y HN -0.062 nan 8.280 nan 0.000 0.505 223 V N 0.548 120.470 119.914 0.014 0.000 2.392 223 V HA -0.304 3.816 4.120 0.000 0.000 0.249 223 V C 2.022 177.996 176.094 -0.200 0.000 1.059 223 V CA 2.243 64.473 62.300 -0.116 0.000 1.051 223 V CB -0.611 31.170 31.823 -0.070 0.000 0.658 223 V HN 0.410 nan 8.190 nan 0.000 0.455 224 D N -0.814 119.503 120.400 -0.139 0.000 2.178 224 D HA -0.167 4.474 4.640 0.000 0.000 0.202 224 D C 2.162 178.400 176.300 -0.102 0.000 0.974 224 D CA 1.279 55.210 54.000 -0.116 0.000 0.841 224 D CB -0.078 40.684 40.800 -0.064 0.000 0.953 224 D HN 0.599 nan 8.370 nan 0.000 0.478 225 Q N 0.474 120.204 119.800 -0.116 0.000 1.990 225 Q HA -0.112 4.228 4.340 0.000 0.000 0.200 225 Q C 2.328 178.234 176.000 -0.158 0.000 0.980 225 Q CA 0.881 56.616 55.803 -0.114 0.000 0.832 225 Q CB -0.146 28.529 28.738 -0.105 0.000 0.897 225 Q HN 0.223 nan 8.270 nan 0.000 0.427 226 L N 0.680 121.740 121.223 -0.272 0.000 2.131 226 L HA -0.181 4.159 4.340 0.000 0.000 0.210 226 L C 2.551 179.337 176.870 -0.139 0.000 1.092 226 L CA 0.878 55.588 54.840 -0.216 0.000 0.759 226 L CB -0.500 41.399 42.059 -0.266 0.000 0.903 226 L HN 0.395 nan 8.230 nan 0.000 0.435 227 L N -0.333 120.784 121.223 -0.178 0.000 2.201 227 L HA -0.198 4.143 4.340 0.000 0.000 0.212 227 L C 2.549 179.375 176.870 -0.072 0.000 1.105 227 L CA 1.174 55.911 54.840 -0.171 0.000 0.775 227 L CB -0.203 41.678 42.059 -0.296 0.000 0.913 227 L HN 0.248 nan 8.230 nan 0.000 0.440 228 K N -0.198 120.165 120.400 -0.061 0.000 2.062 228 K HA -0.128 4.193 4.320 0.000 0.000 0.205 228 K C 1.923 178.515 176.600 -0.014 0.000 1.051 228 K CA 1.030 57.302 56.287 -0.026 0.000 0.941 228 K CB 0.002 32.489 32.500 -0.023 0.000 0.719 228 K HN 0.298 nan 8.250 nan 0.000 0.440 229 E N 0.424 120.608 120.200 -0.026 0.000 2.118 229 E HA -0.157 4.193 4.350 0.000 0.000 0.195 229 E C 0.059 176.665 176.600 0.011 0.000 0.992 229 E CA 0.908 57.303 56.400 -0.009 0.000 0.804 229 E CB 0.119 29.807 29.700 -0.020 0.000 0.741 229 E HN 0.122 nan 8.360 nan 0.000 0.458 230 D N -0.696 119.713 120.400 0.014 0.000 2.362 230 D HA -0.016 4.625 4.640 0.000 0.000 0.232 230 D C -0.190 176.152 176.300 0.070 0.000 1.329 230 D CA -0.165 53.863 54.000 0.047 0.000 0.944 230 D CB 1.154 41.987 40.800 0.055 0.000 1.471 230 D HN -0.113 nan 8.370 nan 0.000 0.533 231 V N 4.450 124.424 119.914 0.101 0.000 3.383 231 V HA -0.009 4.111 4.120 0.000 0.000 0.272 231 V C 1.550 177.865 176.094 0.368 0.000 1.181 231 V CA 1.482 63.904 62.300 0.203 0.000 1.171 231 V CB -0.363 31.572 31.823 0.187 0.000 0.800 231 V HN 0.403 nan 8.190 nan 0.000 0.515 232 R N 0.114 120.749 120.500 0.226 0.000 2.334 232 R HA 0.155 4.496 4.340 0.000 0.000 0.216 232 R C 0.778 177.191 176.300 0.188 0.000 0.905 232 R CA -0.147 56.068 56.100 0.191 0.000 1.064 232 R CB -0.111 30.260 30.300 0.117 0.000 1.046 232 R HN 0.330 nan 8.270 nan 0.000 0.508 233 N N 2.050 120.864 118.700 0.190 0.000 2.410 233 N HA -0.079 4.661 4.740 0.000 0.000 0.281 233 N C 0.462 176.075 175.510 0.171 0.000 1.241 233 N CA 0.230 53.360 53.050 0.133 0.000 0.998 233 N CB 0.215 38.751 38.487 0.083 0.000 1.376 233 N HN 0.061 nan 8.380 nan 0.000 0.490 234 N N 1.381 120.163 118.700 0.137 0.000 2.258 234 N HA -0.123 4.618 4.740 0.000 0.000 0.187 234 N C 1.121 176.624 175.510 -0.011 0.000 1.012 234 N CA 1.248 54.369 53.050 0.118 0.000 0.870 234 N CB 0.218 38.725 38.487 0.032 0.000 0.977 234 N HN 0.330 nan 8.380 nan 0.000 0.434 235 S N -1.237 114.361 115.700 -0.170 0.000 2.402 235 S HA -0.036 4.435 4.470 0.000 0.000 0.229 235 S C 1.853 175.976 174.600 -0.795 0.000 1.021 235 S CA 0.813 58.675 58.200 -0.564 0.000 0.974 235 S CB -0.050 62.697 63.200 -0.754 0.000 0.800 235 S HN 0.191 nan 8.310 nan 0.000 0.484 236 V N -0.450 119.177 119.914 -0.479 0.000 2.488 236 V HA -0.065 4.055 4.120 0.000 0.000 0.246 236 V C 1.732 177.628 176.094 -0.329 0.000 1.046 236 V CA 1.032 63.076 62.300 -0.427 0.000 1.053 236 V CB -0.666 31.001 31.823 -0.260 0.000 0.679 236 V HN 0.571 nan 8.190 nan 0.000 0.458 237 W N 0.695 121.869 121.300 -0.211 0.000 2.402 237 W HA -0.134 4.527 4.660 0.000 0.000 0.286 237 W C 2.473 178.936 176.519 -0.094 0.000 1.221 237 W CA 1.679 58.904 57.345 -0.199 0.000 1.257 237 W CB -0.441 28.928 29.460 -0.152 0.000 1.120 237 W HN 0.316 nan 8.180 nan 0.000 0.551 238 N N 0.141 118.890 118.700 0.082 0.000 2.142 238 N HA -0.232 4.509 4.740 0.000 0.000 0.186 238 N C 1.741 177.320 175.510 0.115 0.000 1.023 238 N CA 1.665 54.766 53.050 0.085 0.000 0.852 238 N CB -0.382 38.068 38.487 -0.062 0.000 0.998 238 N HN 0.007 nan 8.380 nan 0.000 0.424 239 Q N 0.833 120.588 119.800 -0.075 0.000 2.135 239 Q HA -0.126 4.214 4.340 0.000 0.000 0.204 239 Q C 2.090 178.235 176.000 0.241 0.000 0.981 239 Q CA 1.497 57.340 55.803 0.068 0.000 0.856 239 Q CB -0.256 28.449 28.738 -0.054 0.000 0.902 239 Q HN 0.410 nan 8.270 nan 0.000 0.425 240 R N -1.111 119.449 120.500 0.101 0.000 2.083 240 R HA -0.222 4.119 4.340 0.000 0.000 0.237 240 R C 2.369 178.856 176.300 0.312 0.000 1.137 240 R CA 1.727 57.875 56.100 0.080 0.000 0.951 240 R CB -0.586 29.592 30.300 -0.204 0.000 0.851 240 R HN 0.495 nan 8.270 nan 0.000 0.434 241 H N -0.440 118.873 119.070 0.406 0.000 2.353 241 H HA -0.177 4.379 4.556 0.000 0.000 0.300 241 H C 1.831 177.409 175.328 0.416 0.000 1.090 241 H CA 1.954 58.337 56.048 0.558 0.000 1.327 241 H CB -0.217 29.857 29.762 0.520 0.000 1.383 241 H HN 0.307 nan 8.280 nan 0.000 0.508 242 F N 1.117 121.283 119.950 0.360 0.000 2.095 242 F HA -0.209 4.319 4.527 0.000 0.000 0.298 242 F C 2.335 178.299 175.800 0.273 0.000 1.104 242 F CA 1.488 59.669 58.000 0.300 0.000 1.232 242 F CB -0.716 38.448 39.000 0.274 0.000 0.987 242 F HN -0.064 nan 8.300 nan 0.000 0.475 243 V N 1.087 121.166 119.914 0.276 0.000 2.237 243 V HA -0.318 3.803 4.120 0.000 0.000 0.245 243 V C 2.475 178.482 176.094 -0.145 0.000 1.046 243 V CA 2.314 64.704 62.300 0.150 0.000 1.007 243 V CB -0.716 31.251 31.823 0.240 0.000 0.638 243 V HN 0.387 nan 8.190 nan 0.000 0.445 244 I N 1.267 121.743 120.570 -0.156 0.000 2.179 244 I HA -0.231 3.939 4.170 0.000 0.000 0.242 244 I C 2.592 178.393 176.117 -0.526 0.000 1.088 244 I CA 1.947 63.008 61.300 -0.398 0.000 1.357 244 I CB -0.554 37.119 38.000 -0.546 0.000 1.051 244 I HN 0.477 nan 8.210 nan 0.000 0.409 245 S N 0.083 115.534 115.700 -0.414 0.000 2.507 245 S HA -0.094 4.376 4.470 0.000 0.000 0.235 245 S C 1.388 175.793 174.600 -0.326 0.000 0.988 245 S CA 1.127 59.151 58.200 -0.294 0.000 0.944 245 S CB -0.482 62.670 63.200 -0.079 0.000 0.762 245 S HN 0.421 nan 8.310 nan 0.000 0.526 246 N N 0.651 119.052 118.700 -0.499 0.000 2.236 246 N HA 0.179 4.919 4.740 0.000 0.000 0.196 246 N C 1.151 176.111 175.510 -0.917 0.000 1.114 246 N CA 0.826 53.413 53.050 -0.772 0.000 0.859 246 N CB 0.793 38.520 38.487 -1.266 0.000 0.982 246 N HN 0.729 nan 8.380 nan 0.000 0.493 247 T N -4.479 109.686 114.554 -0.649 0.000 3.257 247 T HA 0.030 4.381 4.350 0.000 0.000 0.176 247 T C 1.863 176.348 174.700 -0.358 0.000 0.892 247 T CA 0.720 62.504 62.100 -0.527 0.000 1.147 247 T CB -0.905 67.721 68.868 -0.404 0.000 1.840 247 T HN 0.016 nan 8.240 nan 0.000 0.375 248 T N -0.293 114.076 114.554 -0.307 0.000 2.995 248 T HA 0.414 4.764 4.350 0.000 0.000 0.269 248 T C 1.434 175.980 174.700 -0.257 0.000 1.091 248 T CA 0.845 62.797 62.100 -0.247 0.000 1.128 248 T CB -1.306 67.429 68.868 -0.222 0.000 0.891 248 T HN 1.659 nan 8.240 nan 0.000 0.492 249 G N 0.301 108.895 108.800 -0.343 0.000 2.829 249 G HA2 -0.190 3.771 3.960 0.000 0.000 0.628 249 G HA3 -0.190 3.771 3.960 0.000 0.000 0.628 249 G C -0.179 174.506 174.900 -0.359 0.000 1.412 249 G CA -0.087 44.836 45.100 -0.296 0.000 0.864 249 G HN 0.319 nan 8.290 nan 0.000 0.544 250 Y N 0.212 120.444 120.300 -0.114 0.000 2.478 250 Y HA 0.244 4.794 4.550 0.000 0.000 0.261 250 Y C 2.934 178.806 175.900 -0.047 0.000 1.127 250 Y CA 1.196 59.243 58.100 -0.088 0.000 1.288 250 Y CB 0.631 39.029 38.460 -0.103 0.000 1.084 250 Y HN 0.449 nan 8.280 nan 0.000 0.530 251 S N -0.526 115.221 115.700 0.079 0.000 2.447 251 S HA -0.136 4.334 4.470 0.000 0.000 0.233 251 S C 0.677 175.297 174.600 0.033 0.000 1.006 251 S CA 0.706 58.940 58.200 0.057 0.000 0.957 251 S CB -0.331 62.889 63.200 0.033 0.000 0.773 251 S HN 0.372 nan 8.310 nan 0.000 0.507 252 D N 1.980 122.379 120.400 -0.002 0.000 2.359 252 D HA 0.013 4.653 4.640 0.000 0.000 0.273 252 D C 0.986 177.295 176.300 0.015 0.000 1.362 252 D CA 0.059 54.052 54.000 -0.012 0.000 1.010 252 D CB 0.113 40.883 40.800 -0.050 0.000 1.090 252 D HN 0.149 nan 8.370 nan 0.000 0.521 253 R N 2.767 123.287 120.500 0.033 0.000 2.226 253 R HA -0.207 4.133 4.340 0.000 0.000 0.246 253 R C 1.779 178.107 176.300 0.047 0.000 1.161 253 R CA 1.430 57.563 56.100 0.055 0.000 0.997 253 R CB -0.033 30.302 30.300 0.059 0.000 0.870 253 R HN 0.503 nan 8.270 nan 0.000 0.465 254 A N 0.166 123.000 122.820 0.024 0.000 1.930 254 A HA -0.048 4.272 4.320 0.000 0.000 0.215 254 A C 2.277 179.870 177.584 0.016 0.000 1.176 254 A CA 0.828 52.876 52.037 0.018 0.000 0.632 254 A CB -0.195 18.807 19.000 0.004 0.000 0.819 254 A HN 0.107 nan 8.150 nan 0.000 0.445 255 V N -0.253 119.659 119.914 -0.003 0.000 2.307 255 V HA -0.200 3.920 4.120 0.000 0.000 0.245 255 V C 2.482 178.601 176.094 0.041 0.000 1.045 255 V CA 1.908 64.196 62.300 -0.021 0.000 1.024 255 V CB -0.627 31.137 31.823 -0.099 0.000 0.651 255 V HN 0.583 nan 8.190 nan 0.000 0.449 256 L N 0.472 121.742 121.223 0.079 0.000 2.042 256 L HA -0.223 4.117 4.340 0.000 0.000 0.210 256 L C 2.471 179.398 176.870 0.095 0.000 1.076 256 L CA 2.520 57.442 54.840 0.136 0.000 0.749 256 L CB -0.726 41.407 42.059 0.123 0.000 0.893 256 L HN 0.513 nan 8.230 nan 0.000 0.432 257 E N -0.648 119.598 120.200 0.076 0.000 2.077 257 E HA -0.299 4.051 4.350 0.000 0.000 0.193 257 E C 2.435 179.080 176.600 0.074 0.000 0.989 257 E CA 1.161 57.602 56.400 0.068 0.000 0.800 257 E CB -0.240 29.497 29.700 0.060 0.000 0.746 257 E HN 0.499 nan 8.360 nan 0.000 0.452 258 R N 0.271 120.815 120.500 0.072 0.000 2.083 258 R HA -0.170 4.171 4.340 0.000 0.000 0.237 258 R C 2.083 178.469 176.300 0.142 0.000 1.137 258 R CA 1.729 57.879 56.100 0.082 0.000 0.951 258 R CB -0.060 30.265 30.300 0.042 0.000 0.851 258 R HN 0.164 nan 8.270 nan 0.000 0.434 259 E N 0.173 120.470 120.200 0.163 0.000 2.047 259 E HA -0.128 4.223 4.350 0.000 0.000 0.191 259 E C 2.133 178.911 176.600 0.296 0.000 0.987 259 E CA 1.168 57.736 56.400 0.279 0.000 0.799 259 E CB -0.333 29.583 29.700 0.360 0.000 0.752 259 E HN 0.205 nan 8.360 nan 0.000 0.449 260 V N 1.467 121.475 119.914 0.156 0.000 2.343 260 V HA -0.256 3.864 4.120 0.000 0.000 0.247 260 V C 2.545 178.679 176.094 0.067 0.000 1.051 260 V CA 1.839 64.182 62.300 0.071 0.000 1.036 260 V CB -0.475 31.334 31.823 -0.023 0.000 0.654 260 V HN 0.191 nan 8.190 nan 0.000 0.451 261 Q N -0.368 119.483 119.800 0.085 0.000 2.050 261 Q HA -0.238 4.102 4.340 0.000 0.000 0.202 261 Q C 2.070 178.120 176.000 0.083 0.000 0.980 261 Q CA 2.147 57.984 55.803 0.057 0.000 0.840 261 Q CB -0.733 28.042 28.738 0.062 0.000 0.898 261 Q HN 0.721 nan 8.270 nan 0.000 0.424 262 Y N 0.293 120.620 120.300 0.044 0.000 2.165 262 Y HA -0.240 4.310 4.550 0.000 0.000 0.286 262 Y C 2.024 177.978 175.900 0.089 0.000 1.155 262 Y CA 2.388 60.523 58.100 0.059 0.000 1.164 262 Y CB -0.473 38.034 38.460 0.078 0.000 0.978 262 Y HN 0.173 nan 8.280 nan 0.000 0.513 263 T N 1.190 115.910 114.554 0.277 0.000 2.777 263 T HA -0.162 4.188 4.350 0.000 0.000 0.266 263 T C 2.014 176.633 174.700 -0.136 0.000 1.040 263 T CA 1.620 63.821 62.100 0.168 0.000 1.141 263 T CB -0.519 68.503 68.868 0.256 0.000 0.868 263 T HN 0.322 nan 8.240 nan 0.000 0.444 264 L N 0.793 121.924 121.223 -0.154 0.000 2.083 264 L HA -0.089 4.251 4.340 0.000 0.000 0.209 264 L C 2.828 179.562 176.870 -0.226 0.000 1.083 264 L CA 1.049 55.743 54.840 -0.243 0.000 0.752 264 L CB -0.439 41.508 42.059 -0.187 0.000 0.899 264 L HN 0.147 nan 8.230 nan 0.000 0.433 265 E N -0.675 119.413 120.200 -0.186 0.000 2.150 265 E HA -0.199 4.151 4.350 0.000 0.000 0.193 265 E C 2.072 178.557 176.600 -0.192 0.000 0.985 265 E CA 1.078 57.370 56.400 -0.179 0.000 0.814 265 E CB -0.187 29.414 29.700 -0.164 0.000 0.752 265 E HN 0.288 nan 8.360 nan 0.000 0.466 266 M N 0.307 119.767 119.600 -0.234 0.000 2.099 266 M HA -0.024 4.456 4.480 0.000 0.000 0.262 266 M C 2.106 178.321 176.300 -0.142 0.000 1.067 266 M CA 1.062 56.264 55.300 -0.164 0.000 1.124 266 M CB -0.330 32.231 32.600 -0.065 0.000 1.353 266 M HN 0.020 nan 8.290 nan 0.000 0.410 267 I N -0.758 119.657 120.570 -0.258 0.000 2.286 267 I HA -0.345 3.825 4.170 0.000 0.000 0.248 267 I C 2.086 178.126 176.117 -0.128 0.000 1.115 267 I CA 1.187 62.296 61.300 -0.319 0.000 1.392 267 I CB -0.416 37.173 38.000 -0.685 0.000 1.065 267 I HN 0.285 nan 8.210 nan 0.000 0.418 268 K N 0.642 120.947 120.400 -0.157 0.000 2.057 268 K HA -0.139 4.181 4.320 0.000 0.000 0.207 268 K C 2.085 178.731 176.600 0.076 0.000 1.049 268 K CA 1.257 57.468 56.287 -0.126 0.000 0.931 268 K CB -0.139 32.233 32.500 -0.214 0.000 0.714 268 K HN 0.303 nan 8.250 nan 0.000 0.440 269 L N 0.461 121.699 121.223 0.024 0.000 2.027 269 L HA -0.090 4.250 4.340 0.000 0.000 0.206 269 L C 0.906 177.830 176.870 0.090 0.000 1.074 269 L CA 0.851 55.726 54.840 0.057 0.000 0.745 269 L CB -0.029 42.039 42.059 0.016 0.000 0.898 269 L HN -0.069 nan 8.230 nan 0.000 0.433 270 V N -0.046 119.918 119.914 0.084 0.000 2.313 270 V HA 0.178 4.299 4.120 0.000 0.000 0.262 270 V C -1.751 174.433 176.094 0.150 0.000 1.011 270 V CA -0.750 61.622 62.300 0.121 0.000 0.858 270 V CB 0.853 32.742 31.823 0.111 0.000 1.104 270 V HN 0.016 nan 8.190 nan 0.000 0.456 271 P HA -0.133 nan 4.420 nan 0.000 0.220 271 P C 0.781 178.165 177.300 0.139 0.000 1.144 271 P CA 1.504 64.704 63.100 0.165 0.000 0.800 271 P CB 0.058 31.802 31.700 0.072 0.000 0.772 272 H N -3.475 115.793 119.070 0.330 0.000 2.542 272 H HA 0.156 4.712 4.556 0.000 0.000 0.283 272 H C 0.422 176.013 175.328 0.437 0.000 1.059 272 H CA -0.400 55.892 56.048 0.407 0.000 1.162 272 H CB -0.369 29.517 29.762 0.207 0.000 1.539 272 H HN -0.028 nan 8.280 nan 0.000 0.543 273 N N 1.498 120.408 118.700 0.349 0.000 2.401 273 N HA -0.063 4.677 4.740 0.000 0.000 0.255 273 N C 1.042 176.582 175.510 0.049 0.000 1.110 273 N CA 0.201 53.348 53.050 0.161 0.000 0.949 273 N CB 0.826 39.360 38.487 0.079 0.000 1.110 273 N HN 0.361 nan 8.380 nan 0.000 0.490 274 E N 2.208 122.315 120.200 -0.155 0.000 2.150 274 E HA -0.131 4.219 4.350 0.000 0.000 0.193 274 E C 0.954 177.378 176.600 -0.294 0.000 0.985 274 E CA 0.682 56.809 56.400 -0.455 0.000 0.814 274 E CB 0.248 29.631 29.700 -0.527 0.000 0.752 274 E HN 0.666 nan 8.360 nan 0.000 0.466 275 S N 0.527 116.038 115.700 -0.316 0.000 2.359 275 S HA -0.255 4.215 4.470 0.000 0.000 0.223 275 S C 2.049 176.113 174.600 -0.894 0.000 1.039 275 S CA 1.293 59.179 58.200 -0.524 0.000 1.042 275 S CB -0.376 62.490 63.200 -0.557 0.000 0.915 275 S HN 0.496 nan 8.310 nan 0.000 0.439 276 A N 0.428 122.595 122.820 -1.088 0.000 1.883 276 A HA -0.165 4.156 4.320 0.000 0.000 0.217 276 A C 1.875 179.090 177.584 -0.616 0.000 1.186 276 A CA 1.624 52.944 52.037 -1.195 0.000 0.624 276 A CB -1.193 17.318 19.000 -0.815 0.000 0.822 276 A HN 0.686 nan 8.150 nan 0.000 0.444 277 W N 0.294 121.392 121.300 -0.337 0.000 2.338 277 W HA -0.167 4.493 4.660 0.000 0.000 0.304 277 W C 2.160 178.638 176.519 -0.068 0.000 1.212 277 W CA 1.334 58.592 57.345 -0.144 0.000 1.264 277 W CB -0.300 29.078 29.460 -0.137 0.000 1.142 277 W HN 0.350 nan 8.180 nan 0.000 0.512 278 N N -1.092 117.625 118.700 0.029 0.000 2.188 278 N HA -0.215 4.526 4.740 0.000 0.000 0.184 278 N C 1.365 176.889 175.510 0.023 0.000 1.018 278 N CA 1.394 54.449 53.050 0.008 0.000 0.858 278 N CB -1.118 37.328 38.487 -0.068 0.000 0.989 278 N HN 0.207 nan 8.380 nan 0.000 0.426 279 Y N 1.135 121.335 120.300 -0.166 0.000 2.163 279 Y HA -0.088 4.462 4.550 0.000 0.000 0.288 279 Y C 2.202 178.099 175.900 -0.004 0.000 1.136 279 Y CA 0.957 59.029 58.100 -0.046 0.000 1.147 279 Y CB -0.551 37.933 38.460 0.040 0.000 0.987 279 Y HN -0.006 nan 8.280 nan 0.000 0.509 280 L N 1.194 122.446 121.223 0.047 0.000 1.990 280 L HA -0.243 4.097 4.340 0.000 0.000 0.213 280 L C 2.480 179.402 176.870 0.087 0.000 1.072 280 L CA 2.444 57.292 54.840 0.014 0.000 0.755 280 L CB -0.856 41.175 42.059 -0.047 0.000 0.889 280 L HN 0.266 nan 8.230 nan 0.000 0.432 281 K N -1.131 119.403 120.400 0.223 0.000 2.148 281 K HA -0.092 4.229 4.320 0.000 0.000 0.204 281 K C 1.961 178.511 176.600 -0.084 0.000 1.050 281 K CA 1.093 57.425 56.287 0.074 0.000 0.942 281 K CB -0.463 32.027 32.500 -0.018 0.000 0.724 281 K HN 0.501 nan 8.250 nan 0.000 0.446 282 G N 2.129 110.854 108.800 -0.125 0.000 2.421 282 G HA2 -0.233 3.728 3.960 0.000 0.000 0.216 282 G HA3 -0.233 3.728 3.960 0.000 0.000 0.216 282 G C 1.451 176.194 174.900 -0.262 0.000 1.171 282 G CA 1.075 46.054 45.100 -0.202 0.000 0.775 282 G HN 0.523 nan 8.290 nan 0.000 0.543 283 I N -2.180 118.153 120.570 -0.396 0.000 3.291 283 I HA 0.292 4.462 4.170 0.000 0.000 0.279 283 I C 1.710 177.650 176.117 -0.295 0.000 1.294 283 I CA 0.726 61.727 61.300 -0.498 0.000 1.428 283 I CB -0.021 37.504 38.000 -0.793 0.000 1.070 283 I HN 0.118 nan 8.210 nan 0.000 0.478 284 L N 0.456 121.557 121.223 -0.202 0.000 2.803 284 L HA 0.104 4.444 4.340 0.000 0.000 0.246 284 L C 2.577 179.412 176.870 -0.059 0.000 1.100 284 L CA 0.226 54.975 54.840 -0.152 0.000 0.919 284 L CB -0.271 41.657 42.059 -0.219 0.000 1.285 284 L HN 0.238 nan 8.230 nan 0.000 0.522 285 Q N 0.658 120.408 119.800 -0.084 0.000 2.062 285 Q HA -0.282 4.058 4.340 0.000 0.000 0.209 285 Q C 0.924 176.912 176.000 -0.020 0.000 0.996 285 Q CA 2.282 58.044 55.803 -0.069 0.000 0.859 285 Q CB -0.519 28.165 28.738 -0.091 0.000 0.920 285 Q HN 0.345 nan 8.270 nan 0.000 0.415 286 D N 0.595 120.984 120.400 -0.019 0.000 2.264 286 D HA -0.072 4.569 4.640 0.000 0.000 0.208 286 D C 1.728 178.051 176.300 0.039 0.000 0.966 286 D CA 0.903 54.907 54.000 0.007 0.000 0.864 286 D CB -0.083 40.718 40.800 0.002 0.000 0.933 286 D HN 0.374 nan 8.370 nan 0.000 0.499 287 R N -0.238 120.303 120.500 0.069 0.000 2.299 287 R HA 0.259 4.599 4.340 0.000 0.000 0.197 287 R C 0.693 177.097 176.300 0.173 0.000 0.971 287 R CA 0.508 56.690 56.100 0.138 0.000 1.030 287 R CB 0.498 30.930 30.300 0.220 0.000 0.932 287 R HN 0.041 nan 8.270 nan 0.000 0.477 288 G N 1.104 109.994 108.800 0.149 0.000 3.055 288 G HA2 -0.168 3.792 3.960 0.000 0.000 0.654 288 G HA3 -0.168 3.792 3.960 0.000 0.000 0.654 288 G C 0.293 175.339 174.900 0.244 0.000 1.134 288 G CA -0.739 44.441 45.100 0.132 0.000 1.049 288 G HN 0.121 nan 8.290 nan 0.000 0.458 289 L N 1.406 122.733 121.223 0.173 0.000 2.042 289 L HA -0.180 4.161 4.340 0.000 0.000 0.210 289 L C 3.100 180.138 176.870 0.280 0.000 1.076 289 L CA 2.337 57.311 54.840 0.224 0.000 0.749 289 L CB -0.547 41.543 42.059 0.052 0.000 0.893 289 L HN 0.856 nan 8.230 nan 0.000 0.432 290 S N -0.472 115.320 115.700 0.154 0.000 2.474 290 S HA -0.126 4.345 4.470 0.000 0.000 0.235 290 S C 1.847 176.486 174.600 0.064 0.000 0.997 290 S CA 0.432 58.702 58.200 0.116 0.000 0.949 290 S CB -0.371 62.874 63.200 0.075 0.000 0.766 290 S HN 0.411 nan 8.310 nan 0.000 0.517 291 R N -0.071 120.424 120.500 -0.010 0.000 2.316 291 R HA 0.068 4.408 4.340 0.000 0.000 0.202 291 R C -0.408 175.601 176.300 -0.485 0.000 1.029 291 R CA 0.599 56.538 56.100 -0.269 0.000 1.018 291 R CB -0.215 29.851 30.300 -0.391 0.000 0.888 291 R HN 0.535 nan 8.270 nan 0.000 0.471 292 Y N 0.921 121.251 120.300 0.049 0.000 2.944 292 Y HA 0.215 4.765 4.550 0.000 0.000 0.335 292 Y C -1.451 174.479 175.900 0.049 0.000 1.075 292 Y CA -2.788 55.341 58.100 0.048 0.000 1.240 292 Y CB 0.770 39.265 38.460 0.058 0.000 1.167 292 Y HN -0.049 nan 8.280 nan 0.000 0.555 293 P HA -0.198 nan 4.420 nan 0.000 0.218 293 P C 0.271 177.624 177.300 0.088 0.000 1.148 293 P CA 1.605 64.754 63.100 0.082 0.000 0.822 293 P CB 0.476 32.200 31.700 0.042 0.000 0.784 294 N N -0.726 118.030 118.700 0.094 0.000 2.409 294 N HA -0.053 4.687 4.740 0.000 0.000 0.179 294 N C 1.829 177.379 175.510 0.067 0.000 1.032 294 N CA -0.075 53.018 53.050 0.072 0.000 0.898 294 N CB -0.289 38.237 38.487 0.066 0.000 0.971 294 N HN 0.044 nan 8.380 nan 0.000 0.441 295 L N 0.975 122.259 121.223 0.102 0.000 2.044 295 L HA -0.012 4.329 4.340 0.000 0.000 0.205 295 L C 1.940 178.833 176.870 0.038 0.000 1.075 295 L CA 1.212 56.084 54.840 0.054 0.000 0.747 295 L CB -0.651 41.462 42.059 0.090 0.000 0.903 295 L HN 0.090 nan 8.230 nan 0.000 0.435 296 L N 0.299 121.575 121.223 0.088 0.000 2.042 296 L HA -0.228 4.112 4.340 0.000 0.000 0.210 296 L C 2.183 179.088 176.870 0.058 0.000 1.076 296 L CA 1.843 56.731 54.840 0.080 0.000 0.749 296 L CB -1.142 40.983 42.059 0.109 0.000 0.893 296 L HN 0.403 nan 8.230 nan 0.000 0.432 297 N N -0.613 118.119 118.700 0.053 0.000 2.188 297 N HA -0.157 4.584 4.740 0.000 0.000 0.184 297 N C 1.812 177.333 175.510 0.019 0.000 1.018 297 N CA 1.262 54.336 53.050 0.040 0.000 0.858 297 N CB -0.207 38.302 38.487 0.037 0.000 0.989 297 N HN 0.587 nan 8.380 nan 0.000 0.426 298 Q N 0.320 120.122 119.800 0.002 0.000 2.167 298 Q HA 0.054 4.394 4.340 0.000 0.000 0.202 298 Q C 2.115 178.095 176.000 -0.034 0.000 0.970 298 Q CA 0.597 56.384 55.803 -0.026 0.000 0.855 298 Q CB 0.050 28.759 28.738 -0.050 0.000 0.911 298 Q HN 0.358 nan 8.270 nan 0.000 0.438 299 L N 0.220 121.428 121.223 -0.025 0.000 2.027 299 L HA -0.195 4.146 4.340 0.000 0.000 0.206 299 L C 2.278 179.168 176.870 0.032 0.000 1.074 299 L CA 1.031 55.870 54.840 -0.002 0.000 0.745 299 L CB -0.443 41.612 42.059 -0.006 0.000 0.898 299 L HN 0.273 nan 8.230 nan 0.000 0.433 300 L N -0.385 120.860 121.223 0.036 0.000 2.131 300 L HA -0.234 4.107 4.340 0.000 0.000 0.210 300 L C 1.876 178.768 176.870 0.038 0.000 1.092 300 L CA 0.935 55.803 54.840 0.045 0.000 0.759 300 L CB -0.561 41.533 42.059 0.058 0.000 0.903 300 L HN 0.257 nan 8.230 nan 0.000 0.435 301 D N -0.272 120.142 120.400 0.024 0.000 2.350 301 D HA -0.076 4.565 4.640 0.000 0.000 0.216 301 D C 2.210 178.526 176.300 0.026 0.000 0.968 301 D CA 0.815 54.826 54.000 0.019 0.000 0.894 301 D CB 0.119 40.919 40.800 0.000 0.000 0.909 301 D HN 0.295 nan 8.370 nan 0.000 0.520 302 L N -0.275 120.965 121.223 0.030 0.000 2.249 302 L HA -0.010 4.330 4.340 0.000 0.000 0.207 302 L C 2.297 179.240 176.870 0.121 0.000 1.090 302 L CA 0.304 55.181 54.840 0.062 0.000 0.802 302 L CB -0.192 41.904 42.059 0.063 0.000 0.947 302 L HN -0.058 nan 8.230 nan 0.000 0.453 303 Q N 0.140 119.986 119.800 0.076 0.000 2.207 303 Q HA -0.257 4.083 4.340 0.000 0.000 0.215 303 Q C -0.672 175.359 176.000 0.052 0.000 1.006 303 Q CA 2.292 58.127 55.803 0.052 0.000 0.903 303 Q CB -0.903 27.855 28.738 0.034 0.000 0.947 303 Q HN 0.430 nan 8.270 nan 0.000 0.414 304 P HA -0.104 nan 4.420 nan 0.000 0.197 304 P C 0.973 178.299 177.300 0.044 0.000 1.043 304 P CA 1.638 64.767 63.100 0.049 0.000 0.815 304 P CB -0.135 31.597 31.700 0.053 0.000 0.666 305 S N -2.065 113.667 115.700 0.052 0.000 2.653 305 S HA -0.103 4.367 4.470 0.000 0.000 0.233 305 S C 0.305 174.743 174.600 -0.270 0.000 0.970 305 S CA 0.913 59.069 58.200 -0.074 0.000 0.947 305 S CB -1.365 61.778 63.200 -0.096 0.000 0.771 305 S HN 0.289 nan 8.310 nan 0.000 0.538 306 H N -0.143 118.937 119.070 0.017 0.000 2.904 306 H HA 0.463 5.020 4.556 0.000 0.000 0.242 306 H C 0.152 175.475 175.328 -0.008 0.000 1.193 306 H CA -0.281 55.775 56.048 0.014 0.000 0.946 306 H CB 0.304 30.083 29.762 0.029 0.000 2.135 306 H HN 0.263 nan 8.280 nan 0.000 0.652 307 S N 1.069 116.798 115.700 0.049 0.000 2.617 307 S HA 0.625 5.095 4.470 0.000 0.000 0.259 307 S C 0.222 174.743 174.600 -0.131 0.000 1.301 307 S CA 0.345 58.533 58.200 -0.019 0.000 0.984 307 S CB 0.469 63.656 63.200 -0.021 0.000 0.954 307 S HN 0.574 nan 8.310 nan 0.000 0.572 308 S N 0.392 115.968 115.700 -0.206 0.000 2.686 308 S HA 0.350 4.820 4.470 0.000 0.000 0.273 308 S C -2.827 171.520 174.600 -0.422 0.000 1.060 308 S CA -0.843 57.159 58.200 -0.330 0.000 0.845 308 S CB 0.989 63.816 63.200 -0.622 0.000 1.086 308 S HN 0.458 nan 8.310 nan 0.000 0.461 309 P HA -0.024 nan 4.420 nan 0.000 0.226 309 P C 0.731 177.806 177.300 -0.375 0.000 1.153 309 P CA 0.986 63.852 63.100 -0.391 0.000 0.777 309 P CB -0.270 31.256 31.700 -0.291 0.000 0.794 310 Y N 0.175 120.225 120.300 -0.416 0.000 2.153 310 Y HA -0.064 4.486 4.550 0.000 0.000 0.289 310 Y C 2.744 178.061 175.900 -0.973 0.000 1.127 310 Y CA 0.067 57.731 58.100 -0.727 0.000 1.131 310 Y CB -1.787 35.880 38.460 -1.322 0.000 0.995 310 Y HN -0.162 nan 8.280 nan 0.000 0.505 311 L N -0.345 120.234 121.223 -1.074 0.000 2.012 311 L HA -0.232 4.108 4.340 0.000 0.000 0.210 311 L C 2.057 178.758 176.870 -0.282 0.000 1.073 311 L CA 1.455 55.845 54.840 -0.750 0.000 0.748 311 L CB -0.405 41.461 42.059 -0.322 0.000 0.891 311 L HN 0.129 nan 8.230 nan 0.000 0.431 312 I N 0.402 120.819 120.570 -0.256 0.000 2.226 312 I HA -0.238 3.933 4.170 0.000 0.000 0.245 312 I C 2.888 178.916 176.117 -0.148 0.000 1.100 312 I CA 1.484 62.675 61.300 -0.183 0.000 1.374 312 I CB -1.975 35.888 38.000 -0.228 0.000 1.057 312 I HN 0.345 nan 8.210 nan 0.000 0.413 313 A N 0.543 123.302 122.820 -0.103 0.000 1.902 313 A HA -0.247 4.073 4.320 0.000 0.000 0.217 313 A C 2.304 179.972 177.584 0.140 0.000 1.181 313 A CA 1.339 53.439 52.037 0.105 0.000 0.623 313 A CB -1.066 18.151 19.000 0.361 0.000 0.818 313 A HN 0.327 nan 8.150 nan 0.000 0.443 314 F N 0.378 120.307 119.950 -0.035 0.000 2.102 314 F HA -0.138 4.389 4.527 0.000 0.000 0.298 314 F C 2.008 177.766 175.800 -0.071 0.000 1.105 314 F CA 1.691 59.702 58.000 0.018 0.000 1.239 314 F CB -0.265 38.809 39.000 0.124 0.000 0.991 314 F HN 0.130 nan 8.300 nan 0.000 0.474 315 L N -0.928 120.353 121.223 0.098 0.000 2.127 315 L HA -0.237 4.103 4.340 0.000 0.000 0.211 315 L C 2.212 178.809 176.870 -0.456 0.000 1.089 315 L CA 0.780 55.481 54.840 -0.232 0.000 0.757 315 L CB -0.747 41.172 42.059 -0.233 0.000 0.899 315 L HN -0.007 nan 8.230 nan 0.000 0.434 316 V N -0.793 119.021 119.914 -0.166 0.000 2.427 316 V HA -0.253 3.868 4.120 0.000 0.000 0.248 316 V C 2.086 178.157 176.094 -0.038 0.000 1.051 316 V CA 1.609 63.879 62.300 -0.049 0.000 1.048 316 V CB -0.502 31.352 31.823 0.052 0.000 0.666 316 V HN 0.426 nan 8.190 nan 0.000 0.456 317 D N 0.289 120.650 120.400 -0.066 0.000 2.097 317 D HA -0.120 4.520 4.640 0.000 0.000 0.195 317 D C 2.158 178.401 176.300 -0.095 0.000 0.989 317 D CA 1.433 55.376 54.000 -0.095 0.000 0.827 317 D CB -0.107 40.544 40.800 -0.249 0.000 0.966 317 D HN 0.379 nan 8.370 nan 0.000 0.456 318 I N 0.613 121.101 120.570 -0.136 0.000 2.151 318 I HA -0.330 3.841 4.170 0.000 0.000 0.243 318 I C 2.308 178.417 176.117 -0.013 0.000 1.080 318 I CA 1.196 62.448 61.300 -0.080 0.000 1.339 318 I CB -0.292 37.643 38.000 -0.108 0.000 1.039 318 I HN 0.039 nan 8.210 nan 0.000 0.409 319 Y N 0.491 120.803 120.300 0.020 0.000 2.293 319 Y HA -0.193 4.357 4.550 0.000 0.000 0.291 319 Y C 2.524 178.386 175.900 -0.063 0.000 1.137 319 Y CA 0.920 59.007 58.100 -0.021 0.000 1.202 319 Y CB -0.970 37.476 38.460 -0.024 0.000 0.990 319 Y HN 0.302 nan 8.280 nan 0.000 0.537 320 E N 0.345 120.595 120.200 0.085 0.000 2.051 320 E HA -0.249 4.101 4.350 0.000 0.000 0.192 320 E C 1.668 178.262 176.600 -0.011 0.000 0.991 320 E CA 1.508 57.918 56.400 0.017 0.000 0.799 320 E CB -0.093 29.625 29.700 0.029 0.000 0.748 320 E HN 0.349 nan 8.360 nan 0.000 0.449 321 D N -0.117 120.290 120.400 0.012 0.000 2.117 321 D HA -0.148 4.492 4.640 0.000 0.000 0.198 321 D C 2.117 178.424 176.300 0.012 0.000 0.982 321 D CA 1.267 55.277 54.000 0.017 0.000 0.828 321 D CB -0.044 40.773 40.800 0.027 0.000 0.967 321 D HN 0.211 nan 8.370 nan 0.000 0.464 322 M N -0.353 119.265 119.600 0.031 0.000 2.082 322 M HA -0.181 4.299 4.480 0.000 0.000 0.258 322 M C 2.312 178.587 176.300 -0.043 0.000 1.069 322 M CA 1.179 56.493 55.300 0.023 0.000 1.102 322 M CB -0.338 32.309 32.600 0.078 0.000 1.336 322 M HN 0.130 nan 8.290 nan 0.000 0.404 323 L N -0.452 120.689 121.223 -0.137 0.000 2.093 323 L HA -0.186 4.154 4.340 0.000 0.000 0.208 323 L C 2.590 179.362 176.870 -0.165 0.000 1.085 323 L CA 0.899 55.544 54.840 -0.325 0.000 0.755 323 L CB -0.718 40.801 42.059 -0.900 0.000 0.904 323 L HN 0.288 nan 8.230 nan 0.000 0.435 324 E N 0.183 120.355 120.200 -0.046 0.000 2.051 324 E HA -0.189 4.162 4.350 0.000 0.000 0.192 324 E C 1.440 178.075 176.600 0.057 0.000 0.991 324 E CA 1.030 57.487 56.400 0.095 0.000 0.799 324 E CB -0.507 29.241 29.700 0.080 0.000 0.748 324 E HN 0.375 nan 8.360 nan 0.000 0.449 325 N N 1.754 120.469 118.700 0.024 0.000 2.551 325 N HA -0.066 4.675 4.740 0.000 0.000 0.199 325 N C -0.616 174.903 175.510 0.015 0.000 1.277 325 N CA 0.200 53.261 53.050 0.019 0.000 0.870 325 N CB -0.114 38.380 38.487 0.012 0.000 1.028 325 N HN 0.013 nan 8.380 nan 0.000 0.452 326 Q N -1.290 118.523 119.800 0.022 0.000 2.447 326 Q HA -0.205 4.136 4.340 0.000 0.000 0.348 326 Q C 0.215 176.218 176.000 0.005 0.000 1.421 326 Q CA 0.503 56.318 55.803 0.021 0.000 0.978 326 Q CB -2.914 25.838 28.738 0.024 0.000 1.191 326 Q HN 0.624 nan 8.270 nan 0.000 0.371 327 C N -1.592 117.704 119.300 -0.007 0.000 2.560 327 C HA 0.601 5.061 4.460 0.000 0.000 0.334 327 C C 0.670 175.654 174.990 -0.011 0.000 1.404 327 C CA -0.852 58.161 59.018 -0.009 0.000 2.410 327 C CB 0.820 28.552 27.740 -0.013 0.000 2.268 327 C HN 0.487 nan 8.230 nan 0.000 0.673 328 D N 0.785 121.178 120.400 -0.012 0.000 2.229 328 D HA 0.285 4.925 4.640 0.000 0.000 0.249 328 D C -0.011 176.274 176.300 -0.024 0.000 1.027 328 D CA 0.224 54.216 54.000 -0.013 0.000 0.923 328 D CB 0.650 41.444 40.800 -0.010 0.000 1.174 328 D HN 0.696 nan 8.370 nan 0.000 0.443 329 N N 0.723 119.408 118.700 -0.025 0.000 2.780 329 N HA -0.176 4.565 4.740 0.000 0.000 0.248 329 N C 0.920 176.400 175.510 -0.049 0.000 1.102 329 N CA 0.389 53.417 53.050 -0.037 0.000 0.697 329 N CB -0.796 37.664 38.487 -0.044 0.000 1.028 329 N HN 0.499 nan 8.380 nan 0.000 0.554 330 K N 0.474 120.852 120.400 -0.037 0.000 2.052 330 K HA -0.262 4.058 4.320 0.000 0.000 0.215 330 K C 1.266 177.836 176.600 -0.051 0.000 1.053 330 K CA 2.203 58.465 56.287 -0.041 0.000 0.934 330 K CB 0.022 32.517 32.500 -0.010 0.000 0.717 330 K HN 0.346 nan 8.250 nan 0.000 0.450 331 E N 0.578 120.755 120.200 -0.038 0.000 2.038 331 E HA -0.227 4.123 4.350 0.000 0.000 0.195 331 E C 1.714 178.274 176.600 -0.067 0.000 1.000 331 E CA 1.798 58.174 56.400 -0.040 0.000 0.803 331 E CB -0.306 29.376 29.700 -0.029 0.000 0.750 331 E HN 0.407 nan 8.360 nan 0.000 0.448 332 D N -0.173 120.181 120.400 -0.077 0.000 2.149 332 D HA -0.164 4.476 4.640 0.000 0.000 0.198 332 D C 1.575 177.773 176.300 -0.170 0.000 0.990 332 D CA 0.990 54.927 54.000 -0.105 0.000 0.839 332 D CB 0.033 40.777 40.800 -0.094 0.000 0.948 332 D HN 0.046 nan 8.370 nan 0.000 0.460 333 I N 0.210 120.672 120.570 -0.180 0.000 2.233 333 I HA -0.108 4.063 4.170 0.000 0.000 0.243 333 I C 2.363 178.348 176.117 -0.221 0.000 1.093 333 I CA 0.483 61.620 61.300 -0.272 0.000 1.380 333 I CB -1.319 36.566 38.000 -0.192 0.000 1.067 333 I HN 0.195 nan 8.210 nan 0.000 0.413 334 L N 1.711 122.857 121.223 -0.129 0.000 2.042 334 L HA -0.203 4.138 4.340 0.000 0.000 0.210 334 L C 2.098 178.925 176.870 -0.072 0.000 1.076 334 L CA 1.908 56.703 54.840 -0.076 0.000 0.749 334 L CB -0.981 41.062 42.059 -0.028 0.000 0.893 334 L HN 0.214 nan 8.230 nan 0.000 0.432 335 N N -0.067 118.580 118.700 -0.088 0.000 2.188 335 N HA -0.159 4.581 4.740 0.000 0.000 0.184 335 N C 1.744 177.194 175.510 -0.099 0.000 1.018 335 N CA 1.274 54.277 53.050 -0.078 0.000 0.858 335 N CB -0.175 38.269 38.487 -0.072 0.000 0.989 335 N HN 0.465 nan 8.380 nan 0.000 0.426 336 K N 0.519 120.812 120.400 -0.179 0.000 2.211 336 K HA 0.061 4.382 4.320 0.000 0.000 0.203 336 K C 1.942 178.502 176.600 -0.067 0.000 1.050 336 K CA 0.942 57.103 56.287 -0.211 0.000 0.945 336 K CB 0.038 32.216 32.500 -0.537 0.000 0.732 336 K HN 0.116 nan 8.250 nan 0.000 0.451 337 A N 1.526 124.326 122.820 -0.033 0.000 1.832 337 A HA -0.072 4.248 4.320 0.000 0.000 0.214 337 A C 2.083 179.685 177.584 0.030 0.000 1.204 337 A CA 0.879 52.981 52.037 0.109 0.000 0.606 337 A CB -0.750 18.311 19.000 0.102 0.000 0.849 337 A HN 0.119 nan 8.150 nan 0.000 0.445 338 L N -0.184 121.038 121.223 -0.001 0.000 2.089 338 L HA -0.291 4.049 4.340 0.000 0.000 0.213 338 L C 2.701 179.553 176.870 -0.030 0.000 1.079 338 L CA 2.091 56.923 54.840 -0.013 0.000 0.758 338 L CB -0.559 41.490 42.059 -0.015 0.000 0.891 338 L HN 0.720 nan 8.230 nan 0.000 0.433 339 E N 0.793 120.972 120.200 -0.036 0.000 2.031 339 E HA -0.224 4.126 4.350 0.000 0.000 0.193 339 E C 2.357 178.916 176.600 -0.070 0.000 0.994 339 E CA 1.137 57.509 56.400 -0.046 0.000 0.800 339 E CB -0.123 29.552 29.700 -0.042 0.000 0.752 339 E HN 0.477 nan 8.360 nan 0.000 0.447 340 L N 0.604 121.790 121.223 -0.063 0.000 2.131 340 L HA -0.209 4.132 4.340 0.000 0.000 0.210 340 L C 2.781 179.504 176.870 -0.245 0.000 1.092 340 L CA 0.742 55.505 54.840 -0.128 0.000 0.759 340 L CB -0.421 41.593 42.059 -0.075 0.000 0.903 340 L HN 0.435 nan 8.230 nan 0.000 0.435 341 C N -0.350 118.847 119.300 -0.172 0.000 2.432 341 C HA -0.125 4.335 4.460 0.000 0.000 0.277 341 C C 2.782 177.670 174.990 -0.169 0.000 1.249 341 C CA 0.511 59.417 59.018 -0.185 0.000 1.725 341 C CB -0.549 27.181 27.740 -0.017 0.000 2.028 341 C HN 0.480 nan 8.230 nan 0.000 0.477 342 E N 0.632 120.773 120.200 -0.098 0.000 2.106 342 E HA -0.081 4.270 4.350 0.000 0.000 0.192 342 E C 1.964 178.502 176.600 -0.103 0.000 0.984 342 E CA 1.008 57.367 56.400 -0.069 0.000 0.806 342 E CB -0.367 29.308 29.700 -0.041 0.000 0.750 342 E HN 0.643 nan 8.360 nan 0.000 0.458 343 I N 0.538 121.024 120.570 -0.139 0.000 2.286 343 I HA -0.287 3.883 4.170 0.000 0.000 0.248 343 I C 2.342 178.335 176.117 -0.206 0.000 1.115 343 I CA 0.841 62.053 61.300 -0.147 0.000 1.392 343 I CB -0.185 37.728 38.000 -0.146 0.000 1.065 343 I HN 0.072 nan 8.210 nan 0.000 0.418 344 L N 0.156 121.164 121.223 -0.358 0.000 2.095 344 L HA -0.104 4.236 4.340 0.000 0.000 0.204 344 L C 2.828 179.542 176.870 -0.261 0.000 1.080 344 L CA 1.161 55.683 54.840 -0.531 0.000 0.759 344 L CB -0.614 40.616 42.059 -1.381 0.000 0.914 344 L HN 0.188 nan 8.230 nan 0.000 0.439 345 A N 0.148 122.890 122.820 -0.130 0.000 1.877 345 A HA -0.196 4.124 4.320 0.000 0.000 0.216 345 A C 2.245 179.858 177.584 0.048 0.000 1.186 345 A CA 1.647 53.738 52.037 0.091 0.000 0.620 345 A CB -0.270 18.799 19.000 0.115 0.000 0.822 345 A HN 0.319 nan 8.150 nan 0.000 0.443 346 K N -1.596 118.800 120.400 -0.006 0.000 2.361 346 K HA 0.066 4.386 4.320 0.000 0.000 0.196 346 K C 1.591 178.181 176.600 -0.018 0.000 1.039 346 K CA 1.087 57.371 56.287 -0.006 0.000 1.001 346 K CB 0.349 32.840 32.500 -0.014 0.000 0.795 346 K HN 0.741 nan 8.250 nan 0.000 0.495 347 E N 0.041 120.217 120.200 -0.040 0.000 3.590 347 E HA 0.039 4.389 4.350 0.000 0.000 0.223 347 E C 0.904 177.473 176.600 -0.052 0.000 1.195 347 E CA -0.091 56.284 56.400 -0.043 0.000 1.670 347 E CB 0.494 30.163 29.700 -0.052 0.000 1.578 347 E HN -0.105 nan 8.360 nan 0.000 0.763 348 K N 0.174 120.521 120.400 -0.088 0.000 2.418 348 K HA 0.044 4.364 4.320 0.000 0.000 0.195 348 K C -0.158 176.402 176.600 -0.066 0.000 1.035 348 K CA 0.779 57.008 56.287 -0.098 0.000 1.003 348 K CB 0.417 32.830 32.500 -0.145 0.000 0.793 348 K HN 0.001 nan 8.250 nan 0.000 0.494 349 D N 0.237 120.626 120.400 -0.018 0.000 3.453 349 D HA -0.009 4.632 4.640 0.000 0.000 0.312 349 D C 0.754 177.174 176.300 0.201 0.000 1.349 349 D CA 0.029 54.104 54.000 0.124 0.000 0.739 349 D CB 0.324 41.285 40.800 0.270 0.000 1.312 349 D HN 0.055 nan 8.370 nan 0.000 0.628 350 T N -1.824 112.797 114.554 0.112 0.000 2.881 350 T HA -0.168 4.182 4.350 0.000 0.000 0.270 350 T C 1.975 176.749 174.700 0.124 0.000 1.068 350 T CA 0.499 62.667 62.100 0.113 0.000 1.131 350 T CB -0.106 68.797 68.868 0.058 0.000 0.871 350 T HN 0.243 nan 8.240 nan 0.000 0.479 351 I N 1.102 121.741 120.570 0.114 0.000 2.454 351 I HA 0.041 4.212 4.170 0.000 0.000 0.254 351 I C 2.009 178.188 176.117 0.103 0.000 1.156 351 I CA 1.103 62.456 61.300 0.088 0.000 1.433 351 I CB -0.165 37.876 38.000 0.068 0.000 1.082 351 I HN 0.051 nan 8.210 nan 0.000 0.432 352 R N -0.018 120.590 120.500 0.180 0.000 2.515 352 R HA 0.097 4.437 4.340 0.000 0.000 0.294 352 R C 1.732 178.202 176.300 0.284 0.000 1.021 352 R CA 0.002 56.205 56.100 0.172 0.000 1.081 352 R CB -0.028 30.357 30.300 0.141 0.000 1.263 352 R HN 0.401 nan 8.270 nan 0.000 0.557 353 K N -0.296 120.258 120.400 0.256 0.000 2.152 353 K HA -0.194 4.126 4.320 0.000 0.000 0.206 353 K C 1.388 178.109 176.600 0.202 0.000 1.048 353 K CA 1.441 57.879 56.287 0.252 0.000 0.933 353 K CB 0.071 32.662 32.500 0.151 0.000 0.721 353 K HN -0.050 nan 8.250 nan 0.000 0.447 354 E N 0.347 120.632 120.200 0.142 0.000 2.107 354 E HA -0.157 4.193 4.350 0.000 0.000 0.191 354 E C 1.734 178.419 176.600 0.141 0.000 0.982 354 E CA 0.871 57.339 56.400 0.113 0.000 0.809 354 E CB -0.270 29.469 29.700 0.065 0.000 0.756 354 E HN 0.525 nan 8.360 nan 0.000 0.459 355 Y N -1.036 119.235 120.300 -0.048 0.000 2.184 355 Y HA -0.144 4.406 4.550 0.000 0.000 0.290 355 Y C 1.638 177.520 175.900 -0.029 0.000 1.129 355 Y CA 1.683 59.702 58.100 -0.134 0.000 1.144 355 Y CB -0.684 37.533 38.460 -0.405 0.000 0.995 355 Y HN 0.096 nan 8.280 nan 0.000 0.513 356 W N 0.478 121.745 121.300 -0.054 0.000 2.374 356 W HA -0.126 4.534 4.660 0.000 0.000 0.288 356 W C 2.269 178.729 176.519 -0.099 0.000 1.218 356 W CA 0.487 57.739 57.345 -0.156 0.000 1.245 356 W CB -0.056 29.382 29.460 -0.038 0.000 1.126 356 W HN -0.155 nan 8.180 nan 0.000 0.545 357 R N -0.561 120.059 120.500 0.200 0.000 2.115 357 R HA -0.140 4.201 4.340 0.000 0.000 0.226 357 R C 1.845 178.199 176.300 0.089 0.000 1.100 357 R CA 1.122 57.297 56.100 0.124 0.000 0.980 357 R CB -1.434 28.935 30.300 0.116 0.000 0.875 357 R HN 0.387 nan 8.270 nan 0.000 0.445 358 Y N 1.464 121.743 120.300 -0.036 0.000 2.163 358 Y HA -0.149 4.401 4.550 0.000 0.000 0.288 358 Y C 1.988 177.833 175.900 -0.092 0.000 1.136 358 Y CA 1.107 59.170 58.100 -0.061 0.000 1.147 358 Y CB -0.272 38.148 38.460 -0.067 0.000 0.987 358 Y HN -0.213 nan 8.280 nan 0.000 0.509 359 I N 0.935 121.290 120.570 -0.359 0.000 2.069 359 I HA -0.287 3.883 4.170 0.000 0.000 0.237 359 I C 2.799 178.790 176.117 -0.211 0.000 1.053 359 I CA 1.835 62.908 61.300 -0.379 0.000 1.311 359 I CB -2.047 35.816 38.000 -0.229 0.000 1.030 359 I HN 0.423 nan 8.210 nan 0.000 0.398 360 G N 0.203 108.964 108.800 -0.065 0.000 2.505 360 G HA2 -0.331 3.629 3.960 0.000 0.000 0.220 360 G HA3 -0.331 3.629 3.960 0.000 0.000 0.220 360 G C 1.976 176.838 174.900 -0.063 0.000 1.145 360 G CA 1.161 46.243 45.100 -0.031 0.000 0.761 360 G HN 0.318 nan 8.290 nan 0.000 0.571 361 R N -0.160 120.283 120.500 -0.095 0.000 2.096 361 R HA 0.001 4.342 4.340 0.000 0.000 0.235 361 R C 2.964 179.179 176.300 -0.141 0.000 1.127 361 R CA 1.435 57.481 56.100 -0.091 0.000 0.968 361 R CB -0.239 30.025 30.300 -0.060 0.000 0.861 361 R HN 0.354 nan 8.270 nan 0.000 0.440 362 S N 0.328 115.867 115.700 -0.268 0.000 2.368 362 S HA -0.025 4.445 4.470 0.000 0.000 0.224 362 S C 1.764 176.292 174.600 -0.120 0.000 1.029 362 S CA 0.854 58.897 58.200 -0.260 0.000 0.988 362 S CB -0.093 62.837 63.200 -0.450 0.000 0.838 362 S HN 0.235 nan 8.310 nan 0.000 0.462 363 L N 1.275 122.469 121.223 -0.049 0.000 2.012 363 L HA -0.233 4.108 4.340 0.000 0.000 0.210 363 L C 2.728 179.665 176.870 0.111 0.000 1.073 363 L CA 1.494 56.410 54.840 0.126 0.000 0.748 363 L CB -0.744 41.367 42.059 0.086 0.000 0.891 363 L HN 0.401 nan 8.230 nan 0.000 0.431 364 Q N -0.720 119.090 119.800 0.017 0.000 2.020 364 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 364 Q C 2.423 178.400 176.000 -0.038 0.000 0.982 364 Q CA 1.777 57.581 55.803 0.001 0.000 0.838 364 Q CB -0.299 28.431 28.738 -0.014 0.000 0.899 364 Q HN 0.334 nan 8.270 nan 0.000 0.423 365 S N 0.670 116.330 115.700 -0.067 0.000 2.441 365 S HA -0.175 4.296 4.470 0.000 0.000 0.242 365 S C 1.432 175.950 174.600 -0.136 0.000 1.018 365 S CA 1.719 59.867 58.200 -0.085 0.000 0.988 365 S CB -0.022 63.127 63.200 -0.085 0.000 0.778 365 S HN 0.431 nan 8.310 nan 0.000 0.498 366 K N -1.429 118.830 120.400 -0.236 0.000 2.520 366 K HA 0.227 4.547 4.320 0.000 0.000 0.206 366 K C -0.132 176.093 176.600 -0.625 0.000 1.122 366 K CA -0.196 55.842 56.287 -0.415 0.000 1.045 366 K CB -0.007 32.201 32.500 -0.487 0.000 0.932 366 K HN 0.398 nan 8.250 nan 0.000 0.571 367 H N -0.014 119.043 119.070 -0.023 0.000 2.865 367 H HA 0.327 4.883 4.556 0.000 0.000 0.247 367 H C -0.720 174.597 175.328 -0.020 0.000 1.181 367 H CA -0.377 55.660 56.048 -0.019 0.000 0.975 367 H CB 1.276 31.027 29.762 -0.017 0.000 1.899 367 H HN 0.007 nan 8.280 nan 0.000 0.651 368 S N 0.801 116.523 115.700 0.037 0.000 2.664 368 S HA 0.539 5.009 4.470 0.000 0.000 0.304 368 S C -0.347 174.256 174.600 0.005 0.000 1.099 368 S CA -1.050 57.163 58.200 0.021 0.000 1.003 368 S CB 2.001 65.204 63.200 0.006 0.000 1.092 368 S HN 0.654 nan 8.310 nan 0.000 0.525 369 R N 0.000 120.502 120.500 0.003 0.000 2.786 369 R HA 0.000 4.340 4.340 0.000 0.000 0.208 369 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 369 R CB 0.000 30.296 30.300 -0.006 0.000 0.687 369 R HN 0.000 nan 8.270 nan 0.000 0.535