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 1n4q_1_G 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 0.000 175.809 175.800 0.016 0.000 0.967 55 F CA 0.000 58.005 58.000 0.008 0.000 1.383 55 F CB 0.000 39.004 39.000 0.006 0.000 1.145 56 L N 2.127 123.505 121.223 0.258 0.000 2.342 56 L HA 0.473 4.813 4.340 -0.000 0.000 0.285 56 L C 0.444 177.435 176.870 0.201 0.000 1.095 56 L CA 0.112 55.045 54.840 0.154 0.000 0.843 56 L CB 0.237 42.325 42.059 0.048 0.000 1.201 56 L HN 0.299 nan 8.230 nan 0.000 0.445 57 S N 3.648 119.445 115.700 0.163 0.000 2.584 57 S HA 0.143 4.613 4.470 -0.000 0.000 0.270 57 S C 1.371 176.030 174.600 0.098 0.000 1.346 57 S CA -0.338 57.930 58.200 0.113 0.000 1.018 57 S CB 0.506 63.740 63.200 0.055 0.000 0.899 57 S HN 0.723 nan 8.310 nan 0.000 0.542 58 L N 2.257 123.408 121.223 -0.121 0.000 2.456 58 L HA 0.058 4.398 4.340 -0.000 0.000 0.224 58 L C 2.048 178.637 176.870 -0.468 0.000 1.148 58 L CA 1.611 56.112 54.840 -0.564 0.000 0.825 58 L CB -0.633 41.177 42.059 -0.416 0.000 0.937 58 L HN 0.928 nan 8.230 nan 0.000 0.450 59 D N -1.629 118.662 120.400 -0.183 0.000 2.479 59 D HA 0.167 4.807 4.640 -0.000 0.000 0.218 59 D C 0.875 177.163 176.300 -0.020 0.000 1.177 59 D CA 0.246 54.186 54.000 -0.101 0.000 0.830 59 D CB 0.389 41.151 40.800 -0.063 0.000 1.014 59 D HN 0.123 nan 8.370 nan 0.000 0.503 60 S N 0.467 116.184 115.700 0.028 0.000 2.564 60 S HA 0.294 4.764 4.470 -0.000 0.000 0.278 60 S C -1.424 173.224 174.600 0.080 0.000 1.333 60 S CA -0.762 57.478 58.200 0.067 0.000 1.048 60 S CB 1.571 64.833 63.200 0.102 0.000 0.900 60 S HN 0.049 nan 8.310 nan 0.000 0.505 61 P HA -0.063 nan 4.420 nan 0.000 0.218 61 P C 0.974 178.308 177.300 0.056 0.000 1.148 61 P CA 1.264 64.391 63.100 0.046 0.000 0.822 61 P CB -0.127 31.589 31.700 0.028 0.000 0.784 62 T N -5.529 109.057 114.554 0.053 0.000 3.235 62 T HA 0.061 4.411 4.350 -0.000 0.000 0.251 62 T C 0.210 174.930 174.700 0.032 0.000 1.060 62 T CA -0.556 61.561 62.100 0.029 0.000 0.949 62 T CB -1.261 67.606 68.868 -0.002 0.000 1.020 62 T HN -0.012 nan 8.240 nan 0.000 0.564 63 Y N 1.964 122.243 120.300 -0.034 0.000 2.511 63 Y HA 0.425 4.975 4.550 -0.000 0.000 0.332 63 Y C -0.579 175.283 175.900 -0.063 0.000 1.177 63 Y CA -0.444 57.626 58.100 -0.049 0.000 1.422 63 Y CB 0.551 38.992 38.460 -0.031 0.000 1.271 63 Y HN 0.054 nan 8.280 nan 0.000 0.550 64 V N 7.693 127.133 119.914 -0.790 0.000 2.588 64 V HA 0.251 4.371 4.120 -0.000 0.000 0.304 64 V C -0.123 175.492 176.094 -0.798 0.000 1.042 64 V CA -1.300 60.663 62.300 -0.560 0.000 0.877 64 V CB 1.504 33.105 31.823 -0.370 0.000 0.996 64 V HN 0.730 nan 8.190 nan 0.000 0.425 65 L N 3.089 124.087 121.223 -0.375 0.000 2.492 65 L HA 0.065 4.405 4.340 -0.000 0.000 0.280 65 L C 1.156 177.814 176.870 -0.353 0.000 1.240 65 L CA 0.337 55.052 54.840 -0.207 0.000 0.831 65 L CB 0.098 42.156 42.059 -0.001 0.000 1.100 65 L HN 0.686 nan 8.230 nan 0.000 0.505 66 Y N 0.596 120.624 120.300 -0.453 0.000 2.421 66 Y HA -0.172 4.378 4.550 -0.000 0.000 0.292 66 Y C 2.448 177.960 175.900 -0.647 0.000 1.136 66 Y CA 1.026 58.661 58.100 -0.775 0.000 1.255 66 Y CB -0.167 37.470 38.460 -1.371 0.000 0.991 66 Y HN 0.552 nan 8.280 nan 0.000 0.552 67 R N -0.261 120.130 120.500 -0.181 0.000 2.237 67 R HA -0.079 4.261 4.340 -0.000 0.000 0.219 67 R C 0.200 176.511 176.300 0.019 0.000 1.080 67 R CA 1.772 57.907 56.100 0.059 0.000 0.995 67 R CB -0.222 30.176 30.300 0.163 0.000 0.875 67 R HN 0.136 nan 8.270 nan 0.000 0.462 68 D N 0.487 120.848 120.400 -0.065 0.000 2.402 68 D HA 0.100 4.740 4.640 -0.000 0.000 0.216 68 D C -0.291 175.960 176.300 -0.082 0.000 1.128 68 D CA 0.032 53.998 54.000 -0.057 0.000 0.833 68 D CB 0.372 41.129 40.800 -0.071 0.000 0.971 68 D HN 0.203 nan 8.370 nan 0.000 0.503 69 R N 0.443 120.890 120.500 -0.088 0.000 2.346 69 R HA 0.553 4.893 4.340 -0.000 0.000 0.311 69 R C 0.940 177.265 176.300 0.041 0.000 0.983 69 R CA -0.357 55.714 56.100 -0.048 0.000 0.880 69 R CB 1.706 31.978 30.300 -0.047 0.000 1.100 69 R HN -0.118 nan 8.270 nan 0.000 0.453 70 A N 3.338 126.158 122.820 0.000 0.000 1.902 70 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 70 A C 1.456 179.031 177.584 -0.014 0.000 1.181 70 A CA 1.452 53.487 52.037 -0.002 0.000 0.623 70 A CB -0.208 18.775 19.000 -0.029 0.000 0.818 70 A HN 0.797 nan 8.150 nan 0.000 0.443 71 E N -1.464 118.699 120.200 -0.062 0.000 2.333 71 E HA -0.187 4.163 4.350 -0.000 0.000 0.198 71 E C 0.761 177.161 176.600 -0.335 0.000 1.007 71 E CA 1.028 57.300 56.400 -0.214 0.000 0.845 71 E CB -0.326 29.187 29.700 -0.311 0.000 0.766 71 E HN 0.901 nan 8.360 nan 0.000 0.507 72 W N -0.331 120.962 121.300 -0.011 0.000 2.991 72 W HA 0.538 5.198 4.660 -0.000 0.000 0.391 72 W C 1.679 178.266 176.519 0.113 0.000 1.054 72 W CA -0.095 57.284 57.345 0.057 0.000 1.856 72 W CB 0.257 29.705 29.460 -0.020 0.000 1.132 72 W HN 0.070 nan 8.180 nan 0.000 0.601 73 A N 1.076 124.016 122.820 0.200 0.000 1.933 73 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 73 A C 1.907 179.581 177.584 0.150 0.000 1.175 73 A CA 2.180 54.314 52.037 0.161 0.000 0.628 73 A CB -0.626 18.422 19.000 0.081 0.000 0.814 73 A HN 0.361 nan 8.150 nan 0.000 0.444 74 D N -0.684 119.783 120.400 0.111 0.000 2.348 74 D HA -0.042 4.598 4.640 -0.000 0.000 0.216 74 D C 0.508 176.880 176.300 0.119 0.000 0.970 74 D CA 0.323 54.373 54.000 0.083 0.000 0.889 74 D CB -0.239 40.581 40.800 0.034 0.000 0.912 74 D HN 0.272 nan 8.370 nan 0.000 0.524 75 I N 1.783 122.486 120.570 0.220 0.000 2.385 75 I HA 0.153 4.323 4.170 -0.000 0.000 0.294 75 I C 0.035 176.239 176.117 0.145 0.000 0.988 75 I CA -0.612 60.829 61.300 0.234 0.000 1.265 75 I CB 1.390 39.671 38.000 0.468 0.000 1.388 75 I HN -0.194 nan 8.210 nan 0.000 0.480 76 D N 8.279 128.685 120.400 0.011 0.000 2.359 76 D HA 0.261 4.901 4.640 -0.000 0.000 0.230 76 D C -2.064 174.087 176.300 -0.248 0.000 1.118 76 D CA -1.004 52.948 54.000 -0.081 0.000 0.844 76 D CB 1.458 42.230 40.800 -0.046 0.000 1.059 76 D HN 0.255 nan 8.370 nan 0.000 0.493 77 P HA -0.016 nan 4.420 nan 0.000 0.266 77 P C -0.348 176.769 177.300 -0.304 0.000 1.195 77 P CA -0.231 62.470 63.100 -0.664 0.000 0.768 77 P CB 1.036 32.273 31.700 -0.771 0.000 0.838 78 V N 5.619 125.385 119.914 -0.248 0.000 2.347 78 V HA 0.305 4.425 4.120 -0.000 0.000 0.280 78 V C -1.697 174.344 176.094 -0.088 0.000 1.021 78 V CA -1.843 60.375 62.300 -0.137 0.000 0.847 78 V CB 1.307 33.057 31.823 -0.123 0.000 0.990 78 V HN 0.607 nan 8.190 nan 0.000 0.444 79 P HA 0.245 nan 4.420 nan 0.000 0.279 79 P C -1.154 176.145 177.300 -0.002 0.000 1.252 79 P CA -0.658 62.432 63.100 -0.017 0.000 0.811 79 P CB 1.302 32.997 31.700 -0.009 0.000 1.035 80 Q N 2.241 122.053 119.800 0.019 0.000 2.274 80 Q HA 0.272 4.612 4.340 -0.000 0.000 0.256 80 Q C -0.991 175.024 176.000 0.026 0.000 0.927 80 Q CA -0.514 55.304 55.803 0.024 0.000 0.939 80 Q CB 0.161 28.921 28.738 0.037 0.000 1.201 80 Q HN 0.372 nan 8.270 nan 0.000 0.426 81 N N 2.502 121.213 118.700 0.018 0.000 2.491 81 N HA 0.216 4.956 4.740 -0.000 0.000 0.274 81 N C -1.220 174.299 175.510 0.015 0.000 1.023 81 N CA -0.707 52.353 53.050 0.016 0.000 0.902 81 N CB 1.564 40.056 38.487 0.009 0.000 1.267 81 N HN 0.448 nan 8.380 nan 0.000 0.503 82 D N 1.627 122.036 120.400 0.016 0.000 2.336 82 D HA 0.179 4.819 4.640 -0.000 0.000 0.228 82 D C 0.841 177.146 176.300 0.008 0.000 1.120 82 D CA 0.411 54.418 54.000 0.012 0.000 0.839 82 D CB -0.106 40.701 40.800 0.011 0.000 0.932 82 D HN 0.853 nan 8.370 nan 0.000 0.509 83 G N 2.603 111.407 108.800 0.007 0.000 2.782 83 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.228 83 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.228 83 G C -1.325 173.577 174.900 0.003 0.000 1.372 83 G CA -0.319 44.784 45.100 0.005 0.000 0.862 83 G HN 0.023 nan 8.290 nan 0.000 0.547 84 P HA 0.017 nan 4.420 nan 0.000 0.215 84 P C 0.795 178.095 177.300 -0.001 0.000 1.153 84 P CA 1.772 64.873 63.100 0.001 0.000 0.853 84 P CB 0.005 31.706 31.700 0.001 0.000 0.788 85 S N 1.698 117.397 115.700 -0.002 0.000 2.406 85 S HA 0.324 4.794 4.470 -0.000 0.000 0.224 85 S C -2.297 172.300 174.600 -0.005 0.000 1.426 85 S CA -0.946 57.252 58.200 -0.004 0.000 1.179 85 S CB 0.773 63.970 63.200 -0.004 0.000 1.042 85 S HN 0.190 nan 8.310 nan 0.000 0.479 86 P HA 0.250 nan 4.420 nan 0.000 0.271 86 P C -0.661 176.631 177.300 -0.014 0.000 1.216 86 P CA -0.241 62.854 63.100 -0.008 0.000 0.771 86 P CB 0.795 32.489 31.700 -0.010 0.000 0.864 87 V N 3.470 123.377 119.914 -0.012 0.000 2.630 87 V HA 0.130 4.250 4.120 -0.000 0.000 0.305 87 V C 0.939 177.019 176.094 -0.022 0.000 1.046 87 V CA -0.676 61.615 62.300 -0.016 0.000 0.934 87 V CB 1.465 33.282 31.823 -0.010 0.000 1.003 87 V HN 0.609 nan 8.190 nan 0.000 0.451 88 V N 0.966 120.862 119.914 -0.029 0.000 5.482 88 V HA -0.252 3.868 4.120 -0.000 0.000 0.262 88 V C 0.140 176.200 176.094 -0.057 0.000 0.664 88 V CA 1.194 63.469 62.300 -0.040 0.000 0.609 88 V CB -2.122 29.684 31.823 -0.029 0.000 0.306 88 V HN 1.091 nan 8.190 nan 0.000 0.731 89 Q N 0.787 120.547 119.800 -0.067 0.000 2.288 89 Q HA 0.661 5.001 4.340 -0.000 0.000 0.258 89 Q C 0.017 175.918 176.000 -0.166 0.000 0.957 89 Q CA -0.632 55.117 55.803 -0.090 0.000 0.919 89 Q CB 1.112 29.810 28.738 -0.067 0.000 1.185 89 Q HN 0.845 nan 8.270 nan 0.000 0.408 90 I N 5.147 125.556 120.570 -0.268 0.000 2.396 90 I HA 0.191 4.361 4.170 -0.000 0.000 0.292 90 I C 0.021 175.725 176.117 -0.689 0.000 0.999 90 I CA -0.993 60.012 61.300 -0.491 0.000 1.310 90 I CB 0.945 38.553 38.000 -0.653 0.000 1.404 90 I HN 0.576 nan 8.210 nan 0.000 0.496 91 I N 4.267 124.510 120.570 -0.546 0.000 2.395 91 I HA 0.337 4.507 4.170 -0.000 0.000 0.289 91 I C -1.045 174.726 176.117 -0.575 0.000 1.023 91 I CA 0.077 61.124 61.300 -0.422 0.000 1.350 91 I CB 0.009 37.880 38.000 -0.216 0.000 1.409 91 I HN 0.283 nan 8.210 nan 0.000 0.507 92 Y N 3.539 123.734 120.300 -0.174 0.000 2.409 92 Y HA 0.559 5.109 4.550 -0.000 0.000 0.339 92 Y C 0.920 176.784 175.900 -0.060 0.000 1.033 92 Y CA -0.866 57.101 58.100 -0.222 0.000 1.094 92 Y CB 1.987 40.301 38.460 -0.244 0.000 1.210 92 Y HN 0.828 nan 8.280 nan 0.000 0.456 93 S N 0.927 116.736 115.700 0.182 0.000 2.600 93 S HA 0.056 4.526 4.470 -0.000 0.000 0.265 93 S C 0.934 175.658 174.600 0.206 0.000 1.325 93 S CA -0.659 57.641 58.200 0.166 0.000 1.002 93 S CB 1.012 64.314 63.200 0.170 0.000 0.921 93 S HN 0.756 nan 8.310 nan 0.000 0.554 94 E N 1.088 121.380 120.200 0.154 0.000 2.085 94 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 94 E C 1.870 178.579 176.600 0.183 0.000 0.994 94 E CA 1.314 57.804 56.400 0.151 0.000 0.801 94 E CB -0.327 29.444 29.700 0.117 0.000 0.743 94 E HN 0.779 nan 8.360 nan 0.000 0.453 95 K N -0.256 120.254 120.400 0.184 0.000 2.026 95 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 95 K C 2.207 178.923 176.600 0.194 0.000 1.048 95 K CA 1.089 57.488 56.287 0.187 0.000 0.929 95 K CB -0.282 32.284 32.500 0.111 0.000 0.713 95 K HN 0.032 nan 8.250 nan 0.000 0.439 96 F N 1.447 121.444 119.950 0.079 0.000 2.075 96 F HA -0.211 4.316 4.527 -0.000 0.000 0.297 96 F C 2.671 178.496 175.800 0.043 0.000 1.113 96 F CA 1.565 59.605 58.000 0.067 0.000 1.218 96 F CB -0.085 38.972 39.000 0.096 0.000 0.984 96 F HN -0.023 nan 8.300 nan 0.000 0.472 97 R N 0.330 121.054 120.500 0.373 0.000 2.120 97 R HA -0.221 4.119 4.340 -0.000 0.000 0.234 97 R C 1.865 178.270 176.300 0.174 0.000 1.123 97 R CA 2.069 58.303 56.100 0.223 0.000 0.975 97 R CB -0.675 29.736 30.300 0.184 0.000 0.866 97 R HN 0.447 nan 8.270 nan 0.000 0.446 98 D N -0.593 119.910 120.400 0.172 0.000 2.097 98 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 98 D C 1.856 178.206 176.300 0.083 0.000 0.984 98 D CA 1.404 55.507 54.000 0.172 0.000 0.826 98 D CB 0.139 41.049 40.800 0.183 0.000 0.973 98 D HN 0.051 nan 8.370 nan 0.000 0.460 99 V N -0.196 119.684 119.914 -0.057 0.000 2.287 99 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 99 V C 1.990 177.839 176.094 -0.408 0.000 1.053 99 V CA 1.705 63.770 62.300 -0.392 0.000 1.027 99 V CB -0.797 30.754 31.823 -0.452 0.000 0.646 99 V HN 0.337 nan 8.190 nan 0.000 0.447 100 Y N 0.134 120.330 120.300 -0.172 0.000 2.439 100 Y HA -0.122 4.428 4.550 -0.000 0.000 0.292 100 Y C 2.425 178.311 175.900 -0.023 0.000 1.130 100 Y CA 1.252 59.301 58.100 -0.084 0.000 1.254 100 Y CB -0.220 38.173 38.460 -0.112 0.000 1.000 100 Y HN 0.322 nan 8.280 nan 0.000 0.554 101 D N -1.304 119.137 120.400 0.067 0.000 2.219 101 D HA -0.174 4.466 4.640 -0.000 0.000 0.205 101 D C 1.428 177.614 176.300 -0.189 0.000 0.970 101 D CA 1.359 55.338 54.000 -0.034 0.000 0.851 101 D CB -0.172 40.606 40.800 -0.037 0.000 0.943 101 D HN 0.385 nan 8.370 nan 0.000 0.488 102 Y N -0.636 119.538 120.300 -0.209 0.000 2.448 102 Y HA -0.017 4.533 4.550 -0.000 0.000 0.289 102 Y C 1.961 177.690 175.900 -0.286 0.000 1.114 102 Y CA 0.082 58.006 58.100 -0.292 0.000 1.235 102 Y CB -0.261 37.852 38.460 -0.578 0.000 1.045 102 Y HN -0.107 nan 8.280 nan 0.000 0.554 103 F N 1.178 120.946 119.950 -0.304 0.000 2.134 103 F HA -0.177 4.350 4.527 -0.000 0.000 0.299 103 F C 2.157 177.823 175.800 -0.224 0.000 1.097 103 F CA 1.530 59.337 58.000 -0.320 0.000 1.264 103 F CB -0.285 38.421 39.000 -0.490 0.000 1.001 103 F HN -0.173 nan 8.300 nan 0.000 0.479 104 R N 0.322 120.679 120.500 -0.239 0.000 2.105 104 R HA -0.138 4.202 4.340 -0.000 0.000 0.239 104 R C 2.458 178.570 176.300 -0.314 0.000 1.135 104 R CA 1.244 57.177 56.100 -0.279 0.000 0.967 104 R CB -0.997 29.250 30.300 -0.088 0.000 0.861 104 R HN 0.413 nan 8.270 nan 0.000 0.442 105 A N 0.871 123.541 122.820 -0.250 0.000 1.858 105 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 105 A C 2.409 179.890 177.584 -0.172 0.000 1.190 105 A CA 1.445 53.370 52.037 -0.188 0.000 0.617 105 A CB -0.657 18.237 19.000 -0.177 0.000 0.827 105 A HN 0.113 nan 8.150 nan 0.000 0.443 106 V N 0.091 119.900 119.914 -0.175 0.000 2.343 106 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 106 V C 2.513 178.378 176.094 -0.382 0.000 1.051 106 V CA 1.770 63.994 62.300 -0.127 0.000 1.036 106 V CB -0.633 31.203 31.823 0.023 0.000 0.654 106 V HN 0.565 nan 8.190 nan 0.000 0.451 107 L N -0.236 120.525 121.223 -0.770 0.000 1.994 107 L HA -0.260 4.080 4.340 -0.000 0.000 0.208 107 L C 2.659 179.253 176.870 -0.460 0.000 1.071 107 L CA 2.429 56.696 54.840 -0.955 0.000 0.745 107 L CB -0.572 40.824 42.059 -1.106 0.000 0.892 107 L HN 0.466 nan 8.230 nan 0.000 0.431 108 Q N -0.025 119.580 119.800 -0.324 0.000 2.234 108 Q HA -0.212 4.128 4.340 -0.000 0.000 0.206 108 Q C 1.732 177.666 176.000 -0.111 0.000 0.980 108 Q CA 1.502 57.199 55.803 -0.175 0.000 0.869 108 Q CB 0.122 28.776 28.738 -0.140 0.000 0.912 108 Q HN 0.436 nan 8.270 nan 0.000 0.436 109 R N -0.053 120.384 120.500 -0.105 0.000 2.362 109 R HA 0.043 4.383 4.340 -0.000 0.000 0.227 109 R C -0.137 176.165 176.300 0.002 0.000 0.905 109 R CA 0.461 56.539 56.100 -0.036 0.000 1.067 109 R CB 0.313 30.605 30.300 -0.014 0.000 1.078 109 R HN 0.179 nan 8.270 nan 0.000 0.516 110 D N 2.934 123.324 120.400 -0.016 0.000 2.701 110 D HA -0.206 4.434 4.640 -0.000 0.000 0.235 110 D C -0.446 175.969 176.300 0.192 0.000 1.155 110 D CA 0.810 54.881 54.000 0.117 0.000 0.649 110 D CB -0.824 40.043 40.800 0.111 0.000 1.050 110 D HN 0.439 nan 8.370 nan 0.000 0.425 111 E N 0.654 120.972 120.200 0.196 0.000 2.220 111 E HA 0.006 4.355 4.350 -0.000 0.000 0.272 111 E C 0.193 176.931 176.600 0.229 0.000 1.099 111 E CA -0.393 56.115 56.400 0.179 0.000 0.907 111 E CB 0.412 30.202 29.700 0.151 0.000 1.022 111 E HN 0.063 nan 8.360 nan 0.000 0.428 112 R N 3.294 123.861 120.500 0.111 0.000 4.680 112 R HA 0.100 4.440 4.340 -0.000 0.000 0.222 112 R C -0.157 176.147 176.300 0.006 0.000 1.803 112 R CA -0.096 56.018 56.100 0.022 0.000 1.560 112 R CB -0.678 29.613 30.300 -0.016 0.000 1.412 112 R HN 0.433 nan 8.270 nan 0.000 0.815 113 S N -1.298 114.433 115.700 0.052 0.000 2.722 113 S HA 0.313 4.783 4.470 -0.000 0.000 0.292 113 S C 0.925 175.559 174.600 0.057 0.000 1.135 113 S CA -0.839 57.379 58.200 0.029 0.000 1.003 113 S CB 2.282 65.491 63.200 0.016 0.000 1.067 113 S HN 0.125 nan 8.310 nan 0.000 0.546 114 E N 0.924 121.143 120.200 0.032 0.000 2.152 114 E HA -0.100 4.250 4.350 -0.000 0.000 0.192 114 E C 2.216 178.920 176.600 0.173 0.000 0.983 114 E CA 0.834 57.283 56.400 0.081 0.000 0.818 114 E CB -0.170 29.549 29.700 0.032 0.000 0.758 114 E HN 0.818 nan 8.360 nan 0.000 0.467 115 R N 0.132 120.693 120.500 0.102 0.000 2.115 115 R HA 0.100 4.439 4.340 -0.000 0.000 0.226 115 R C 2.208 178.791 176.300 0.473 0.000 1.100 115 R CA 1.224 57.430 56.100 0.177 0.000 0.980 115 R CB -0.433 29.685 30.300 -0.304 0.000 0.875 115 R HN -0.008 nan 8.270 nan 0.000 0.445 116 A N 1.254 124.312 122.820 0.398 0.000 1.898 116 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 116 A C 1.983 179.781 177.584 0.356 0.000 1.181 116 A CA 0.998 53.325 52.037 0.483 0.000 0.620 116 A CB -0.680 18.588 19.000 0.446 0.000 0.819 116 A HN 0.445 nan 8.150 nan 0.000 0.442 117 F N 1.533 121.547 119.950 0.107 0.000 2.095 117 F HA -0.185 4.341 4.527 -0.000 0.000 0.298 117 F C 2.431 178.236 175.800 0.009 0.000 1.104 117 F CA 2.241 60.243 58.000 0.003 0.000 1.232 117 F CB -0.332 38.636 39.000 -0.052 0.000 0.987 117 F HN 0.096 nan 8.300 nan 0.000 0.475 118 K N 0.208 120.645 120.400 0.062 0.000 2.148 118 K HA -0.094 4.226 4.320 -0.000 0.000 0.204 118 K C 1.905 178.494 176.600 -0.019 0.000 1.050 118 K CA 1.049 57.312 56.287 -0.041 0.000 0.942 118 K CB -1.179 31.420 32.500 0.165 0.000 0.724 118 K HN 0.426 nan 8.250 nan 0.000 0.446 119 L N 1.768 123.059 121.223 0.112 0.000 2.083 119 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 119 L C 2.440 179.197 176.870 -0.189 0.000 1.083 119 L CA 2.605 57.428 54.840 -0.029 0.000 0.752 119 L CB -1.251 40.785 42.059 -0.038 0.000 0.899 119 L HN 0.529 nan 8.230 nan 0.000 0.433 120 T N -3.077 111.379 114.554 -0.163 0.000 2.833 120 T HA -0.253 4.097 4.350 -0.000 0.000 0.269 120 T C 2.109 176.543 174.700 -0.442 0.000 1.054 120 T CA 1.288 63.210 62.100 -0.297 0.000 1.135 120 T CB -0.582 68.148 68.868 -0.230 0.000 0.869 120 T HN 0.422 nan 8.240 nan 0.000 0.466 121 R N 0.983 121.220 120.500 -0.439 0.000 2.096 121 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 121 R C 1.723 177.865 176.300 -0.263 0.000 1.127 121 R CA 1.825 57.694 56.100 -0.385 0.000 0.968 121 R CB -0.312 29.747 30.300 -0.401 0.000 0.861 121 R HN 0.411 nan 8.270 nan 0.000 0.440 122 D N -0.038 120.214 120.400 -0.247 0.000 2.137 122 D HA -0.048 4.592 4.640 -0.000 0.000 0.202 122 D C 1.706 177.783 176.300 -0.371 0.000 0.970 122 D CA 1.326 55.193 54.000 -0.223 0.000 0.837 122 D CB -0.224 40.507 40.800 -0.115 0.000 0.981 122 D HN 0.298 nan 8.370 nan 0.000 0.475 123 A N 0.773 123.266 122.820 -0.544 0.000 1.940 123 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 123 A C 2.331 179.644 177.584 -0.452 0.000 1.176 123 A CA 0.904 52.483 52.037 -0.765 0.000 0.631 123 A CB -0.685 17.621 19.000 -1.157 0.000 0.814 123 A HN 0.204 nan 8.150 nan 0.000 0.446 124 I N -0.929 119.374 120.570 -0.446 0.000 2.353 124 I HA -0.197 3.972 4.170 -0.000 0.000 0.248 124 I C 2.542 178.550 176.117 -0.181 0.000 1.119 124 I CA 1.490 62.566 61.300 -0.372 0.000 1.417 124 I CB -0.237 37.430 38.000 -0.554 0.000 1.078 124 I HN 0.516 nan 8.210 nan 0.000 0.421 125 E N 1.283 121.380 120.200 -0.172 0.000 2.106 125 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 125 E C 2.333 178.873 176.600 -0.100 0.000 0.984 125 E CA 1.002 57.340 56.400 -0.104 0.000 0.806 125 E CB 0.095 29.735 29.700 -0.101 0.000 0.750 125 E HN 0.477 nan 8.360 nan 0.000 0.458 126 L N 0.039 121.149 121.223 -0.189 0.000 2.109 126 L HA -0.053 4.287 4.340 -0.000 0.000 0.207 126 L C 0.889 177.762 176.870 0.005 0.000 1.086 126 L CA 0.606 55.308 54.840 -0.230 0.000 0.760 126 L CB 0.026 41.624 42.059 -0.768 0.000 0.910 126 L HN 0.086 nan 8.230 nan 0.000 0.437 127 N N -0.832 117.874 118.700 0.010 0.000 2.793 127 N HA 0.217 4.957 4.740 -0.000 0.000 0.251 127 N C 0.035 175.593 175.510 0.081 0.000 1.308 127 N CA 0.150 53.262 53.050 0.102 0.000 0.781 127 N CB 1.213 39.784 38.487 0.139 0.000 1.439 127 N HN 0.017 nan 8.380 nan 0.000 0.562 128 A N 1.987 124.884 122.820 0.128 0.000 2.239 128 A HA 0.265 4.585 4.320 -0.000 0.000 0.209 128 A C 1.615 179.443 177.584 0.406 0.000 1.171 128 A CA 1.210 53.415 52.037 0.280 0.000 0.768 128 A CB -0.215 18.937 19.000 0.253 0.000 0.790 128 A HN 0.663 nan 8.150 nan 0.000 0.478 129 A N -0.394 122.579 122.820 0.256 0.000 2.275 129 A HA 0.121 4.441 4.320 -0.000 0.000 0.212 129 A C 0.918 178.662 177.584 0.267 0.000 1.201 129 A CA -0.190 52.003 52.037 0.259 0.000 0.843 129 A CB -0.300 18.816 19.000 0.192 0.000 0.873 129 A HN 0.377 nan 8.150 nan 0.000 0.492 130 N N 1.069 119.889 118.700 0.200 0.000 2.508 130 N HA 0.066 4.806 4.740 -0.000 0.000 0.253 130 N C 0.789 176.401 175.510 0.170 0.000 1.145 130 N CA -0.217 52.864 53.050 0.053 0.000 0.973 130 N CB 0.118 38.568 38.487 -0.061 0.000 1.305 130 N HN 0.528 nan 8.380 nan 0.000 0.506 131 Y N 1.977 122.455 120.300 0.296 0.000 2.256 131 Y HA -0.110 4.440 4.550 -0.000 0.000 0.288 131 Y C 1.811 177.937 175.900 0.376 0.000 1.155 131 Y CA 1.035 59.348 58.100 0.356 0.000 1.203 131 Y CB -0.954 37.636 38.460 0.217 0.000 0.980 131 Y HN 0.213 nan 8.280 nan 0.000 0.530 132 T N 0.577 115.061 114.554 -0.116 0.000 2.788 132 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 132 T C 2.054 176.960 174.700 0.342 0.000 1.044 132 T CA 1.685 63.893 62.100 0.181 0.000 1.139 132 T CB -0.646 68.242 68.868 0.033 0.000 0.867 132 T HN 0.296 nan 8.240 nan 0.000 0.454 133 V N -0.153 119.838 119.914 0.127 0.000 2.295 133 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 133 V C 2.071 178.208 176.094 0.072 0.000 1.049 133 V CA 1.482 63.761 62.300 -0.035 0.000 1.024 133 V CB -0.726 30.778 31.823 -0.533 0.000 0.648 133 V HN 0.609 nan 8.190 nan 0.000 0.447 134 W N -0.566 120.827 121.300 0.154 0.000 2.363 134 W HA -0.166 4.494 4.660 -0.000 0.000 0.296 134 W C 2.653 179.356 176.519 0.307 0.000 1.212 134 W CA 1.628 59.064 57.345 0.152 0.000 1.260 134 W CB -0.496 29.046 29.460 0.137 0.000 1.131 134 W HN 0.387 nan 8.180 nan 0.000 0.530 135 H N -1.001 118.383 119.070 0.525 0.000 2.326 135 H HA -0.240 4.316 4.556 -0.000 0.000 0.301 135 H C 1.961 177.559 175.328 0.450 0.000 1.081 135 H CA 2.050 58.378 56.048 0.466 0.000 1.334 135 H CB -0.970 29.051 29.762 0.431 0.000 1.385 135 H HN 0.083 nan 8.280 nan 0.000 0.504 136 F N 1.514 121.526 119.950 0.104 0.000 2.126 136 F HA -0.128 4.399 4.527 -0.000 0.000 0.299 136 F C 2.806 178.672 175.800 0.110 0.000 1.096 136 F CA 1.889 59.908 58.000 0.032 0.000 1.255 136 F CB -0.480 38.631 39.000 0.184 0.000 0.997 136 F HN 0.134 nan 8.300 nan 0.000 0.479 137 R N 0.191 120.795 120.500 0.173 0.000 2.105 137 R HA -0.158 4.182 4.340 -0.000 0.000 0.239 137 R C 2.436 178.876 176.300 0.233 0.000 1.135 137 R CA 1.472 57.647 56.100 0.123 0.000 0.967 137 R CB -0.219 30.120 30.300 0.065 0.000 0.861 137 R HN 0.264 nan 8.270 nan 0.000 0.442 138 R N -0.313 120.376 120.500 0.316 0.000 2.092 138 R HA -0.063 4.277 4.340 -0.000 0.000 0.231 138 R C 2.285 178.748 176.300 0.271 0.000 1.119 138 R CA 1.315 57.670 56.100 0.425 0.000 0.970 138 R CB -0.189 30.387 30.300 0.460 0.000 0.864 138 R HN 0.097 nan 8.270 nan 0.000 0.440 139 V N 1.693 121.625 119.914 0.030 0.000 2.287 139 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 139 V C 2.315 178.335 176.094 -0.124 0.000 1.053 139 V CA 1.746 64.004 62.300 -0.071 0.000 1.027 139 V CB -0.404 31.311 31.823 -0.180 0.000 0.646 139 V HN 0.303 nan 8.190 nan 0.000 0.447 140 L N -0.934 120.153 121.223 -0.226 0.000 2.046 140 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 140 L C 2.428 179.204 176.870 -0.157 0.000 1.077 140 L CA 1.373 56.086 54.840 -0.212 0.000 0.747 140 L CB -0.588 41.369 42.059 -0.169 0.000 0.896 140 L HN 0.303 nan 8.230 nan 0.000 0.432 141 L N -0.071 121.144 121.223 -0.014 0.000 2.079 141 L HA -0.300 4.040 4.340 -0.000 0.000 0.210 141 L C 3.364 180.162 176.870 -0.121 0.000 1.081 141 L CA 1.815 56.639 54.840 -0.027 0.000 0.752 141 L CB -0.813 41.414 42.059 0.281 0.000 0.896 141 L HN 0.316 nan 8.230 nan 0.000 0.433 142 R N -0.375 120.049 120.500 -0.127 0.000 2.055 142 R HA -0.086 4.254 4.340 -0.000 0.000 0.228 142 R C 2.272 178.466 176.300 -0.177 0.000 1.143 142 R CA 1.563 57.527 56.100 -0.228 0.000 0.945 142 R CB -1.583 28.575 30.300 -0.237 0.000 0.841 142 R HN 0.291 nan 8.270 nan 0.000 0.429 143 S N 1.293 116.907 115.700 -0.143 0.000 2.368 143 S HA -0.115 4.355 4.470 -0.000 0.000 0.226 143 S C 1.927 176.443 174.600 -0.141 0.000 1.044 143 S CA 1.791 59.916 58.200 -0.125 0.000 1.062 143 S CB -0.325 62.807 63.200 -0.113 0.000 0.931 143 S HN 0.469 nan 8.310 nan 0.000 0.440 144 L N 0.886 121.998 121.223 -0.185 0.000 2.591 144 L HA 0.159 4.499 4.340 -0.000 0.000 0.228 144 L C 0.294 177.044 176.870 -0.201 0.000 1.133 144 L CA 0.090 54.807 54.840 -0.204 0.000 0.880 144 L CB -0.643 41.240 42.059 -0.294 0.000 1.033 144 L HN 0.300 nan 8.230 nan 0.000 0.450 145 Q N 1.030 120.717 119.800 -0.187 0.000 2.439 145 Q HA -0.172 4.168 4.340 -0.000 0.000 0.325 145 Q C -0.284 175.616 176.000 -0.166 0.000 1.372 145 Q CA 0.561 56.264 55.803 -0.166 0.000 0.909 145 Q CB -0.817 27.843 28.738 -0.131 0.000 1.167 145 Q HN 0.356 nan 8.270 nan 0.000 0.418 146 K N 0.943 121.219 120.400 -0.208 0.000 2.219 146 K HA 0.078 4.398 4.320 -0.000 0.000 0.258 146 K C 0.137 176.679 176.600 -0.098 0.000 1.008 146 K CA -0.415 55.745 56.287 -0.210 0.000 0.928 146 K CB 0.406 32.694 32.500 -0.352 0.000 0.983 146 K HN 0.141 nan 8.250 nan 0.000 0.484 147 D N 2.199 122.558 120.400 -0.068 0.000 2.349 147 D HA -0.014 4.626 4.640 -0.000 0.000 0.266 147 D C 0.989 177.305 176.300 0.027 0.000 1.293 147 D CA 0.172 54.160 54.000 -0.020 0.000 0.926 147 D CB 0.224 41.013 40.800 -0.018 0.000 1.090 147 D HN 0.346 nan 8.370 nan 0.000 0.502 148 L N 2.827 124.081 121.223 0.051 0.000 2.275 148 L HA -0.149 4.191 4.340 -0.000 0.000 0.215 148 L C 2.051 178.968 176.870 0.080 0.000 1.119 148 L CA 0.637 55.541 54.840 0.106 0.000 0.790 148 L CB -0.189 41.962 42.059 0.152 0.000 0.919 148 L HN 0.428 nan 8.230 nan 0.000 0.443 149 Q N 0.169 119.997 119.800 0.047 0.000 2.224 149 Q HA -0.204 4.136 4.340 -0.000 0.000 0.203 149 Q C 1.953 177.973 176.000 0.033 0.000 0.970 149 Q CA 1.214 57.034 55.803 0.029 0.000 0.865 149 Q CB 0.102 28.848 28.738 0.015 0.000 0.922 149 Q HN 0.260 nan 8.270 nan 0.000 0.445 150 E N -0.079 120.149 120.200 0.045 0.000 2.076 150 E HA -0.152 4.198 4.350 -0.000 0.000 0.190 150 E C 1.561 178.223 176.600 0.103 0.000 0.979 150 E CA 1.112 57.545 56.400 0.054 0.000 0.807 150 E CB -0.080 29.644 29.700 0.039 0.000 0.761 150 E HN 0.307 nan 8.360 nan 0.000 0.454 151 E N -0.568 119.715 120.200 0.138 0.000 2.153 151 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 151 E C 1.753 178.468 176.600 0.192 0.000 0.988 151 E CA 1.089 57.630 56.400 0.234 0.000 0.811 151 E CB -0.117 29.747 29.700 0.274 0.000 0.746 151 E HN 0.201 nan 8.360 nan 0.000 0.466 152 M N 0.647 120.292 119.600 0.076 0.000 2.117 152 M HA -0.124 4.356 4.480 -0.000 0.000 0.262 152 M C 1.586 177.852 176.300 -0.055 0.000 1.065 152 M CA 1.236 56.519 55.300 -0.028 0.000 1.114 152 M CB -1.049 31.517 32.600 -0.056 0.000 1.361 152 M HN 0.180 nan 8.290 nan 0.000 0.408 153 N N -0.402 118.302 118.700 0.006 0.000 2.166 153 N HA -0.191 4.549 4.740 -0.000 0.000 0.186 153 N C 1.713 177.248 175.510 0.040 0.000 1.019 153 N CA 1.146 54.197 53.050 0.001 0.000 0.856 153 N CB -0.718 37.787 38.487 0.030 0.000 0.993 153 N HN 0.383 nan 8.380 nan 0.000 0.426 154 Y N 1.654 121.940 120.300 -0.024 0.000 2.089 154 Y HA -0.139 4.411 4.550 -0.000 0.000 0.282 154 Y C 2.327 178.218 175.900 -0.016 0.000 1.139 154 Y CA 1.113 59.211 58.100 -0.004 0.000 1.123 154 Y CB -0.724 37.760 38.460 0.039 0.000 0.980 154 Y HN -0.090 nan 8.280 nan 0.000 0.493 155 I N 0.465 120.973 120.570 -0.103 0.000 2.454 155 I HA -0.278 3.891 4.170 -0.000 0.000 0.254 155 I C 2.199 178.090 176.117 -0.377 0.000 1.156 155 I CA 1.186 62.325 61.300 -0.270 0.000 1.433 155 I CB -0.628 37.310 38.000 -0.104 0.000 1.082 155 I HN 0.387 nan 8.210 nan 0.000 0.432 156 I N 0.071 120.429 120.570 -0.354 0.000 2.286 156 I HA -0.283 3.887 4.170 -0.000 0.000 0.248 156 I C 2.490 178.506 176.117 -0.168 0.000 1.115 156 I CA 1.357 62.408 61.300 -0.415 0.000 1.392 156 I CB -0.762 37.023 38.000 -0.359 0.000 1.065 156 I HN 0.274 nan 8.210 nan 0.000 0.418 157 A N 1.083 123.809 122.820 -0.155 0.000 1.897 157 A HA -0.109 4.211 4.320 -0.000 0.000 0.215 157 A C 2.214 179.703 177.584 -0.159 0.000 1.181 157 A CA 0.909 52.882 52.037 -0.107 0.000 0.620 157 A CB -0.424 18.531 19.000 -0.075 0.000 0.821 157 A HN 0.238 nan 8.150 nan 0.000 0.443 158 I N 0.298 120.699 120.570 -0.281 0.000 2.163 158 I HA -0.253 3.917 4.170 -0.000 0.000 0.243 158 I C 2.416 178.396 176.117 -0.228 0.000 1.085 158 I CA 1.478 62.613 61.300 -0.275 0.000 1.347 158 I CB -1.137 36.640 38.000 -0.371 0.000 1.044 158 I HN 0.311 nan 8.210 nan 0.000 0.408 159 I N 0.553 120.948 120.570 -0.292 0.000 2.286 159 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 159 I C 2.395 178.407 176.117 -0.176 0.000 1.115 159 I CA 1.216 62.311 61.300 -0.341 0.000 1.392 159 I CB -0.355 37.335 38.000 -0.517 0.000 1.065 159 I HN 0.244 nan 8.210 nan 0.000 0.418 160 E N 0.725 120.877 120.200 -0.080 0.000 2.160 160 E HA -0.250 4.100 4.350 -0.000 0.000 0.195 160 E C 2.322 178.892 176.600 -0.049 0.000 0.991 160 E CA 1.664 58.037 56.400 -0.046 0.000 0.810 160 E CB -0.068 29.628 29.700 -0.007 0.000 0.742 160 E HN 0.624 nan 8.360 nan 0.000 0.466 161 E N 0.644 120.807 120.200 -0.061 0.000 2.230 161 E HA -0.043 4.307 4.350 -0.000 0.000 0.192 161 E C 0.817 177.394 176.600 -0.038 0.000 0.987 161 E CA 0.634 57.009 56.400 -0.043 0.000 0.841 161 E CB -0.053 29.621 29.700 -0.043 0.000 0.783 161 E HN 0.246 nan 8.360 nan 0.000 0.481 162 Q N -0.346 119.415 119.800 -0.064 0.000 3.230 162 Q HA 0.158 4.497 4.340 -0.000 0.000 0.303 162 Q C -2.200 173.757 176.000 -0.071 0.000 0.884 162 Q CA -1.363 54.409 55.803 -0.051 0.000 0.859 162 Q CB 1.959 30.671 28.738 -0.044 0.000 1.432 162 Q HN 0.295 nan 8.270 nan 0.000 0.403 163 P HA -0.124 nan 4.420 nan 0.000 0.231 163 P C 0.364 177.774 177.300 0.184 0.000 1.158 163 P CA 0.841 64.003 63.100 0.102 0.000 0.763 163 P CB 0.409 32.175 31.700 0.111 0.000 0.805 164 K N -0.357 120.052 120.400 0.015 0.000 2.455 164 K HA 0.143 4.463 4.320 -0.000 0.000 0.206 164 K C 0.500 176.927 176.600 -0.289 0.000 1.027 164 K CA -0.326 55.902 56.287 -0.099 0.000 1.113 164 K CB -0.013 32.518 32.500 0.051 0.000 0.850 164 K HN 0.127 nan 8.250 nan 0.000 0.503 165 N N 0.508 119.071 118.700 -0.228 0.000 2.455 165 N HA 0.051 4.791 4.740 -0.000 0.000 0.280 165 N C 0.496 175.898 175.510 -0.180 0.000 1.055 165 N CA 0.010 52.982 53.050 -0.131 0.000 0.961 165 N CB 0.647 39.102 38.487 -0.054 0.000 1.121 165 N HN -0.076 nan 8.380 nan 0.000 0.476 166 Y N 2.406 122.697 120.300 -0.015 0.000 2.200 166 Y HA -0.143 4.407 4.550 -0.000 0.000 0.290 166 Y C 2.119 178.046 175.900 0.046 0.000 1.137 166 Y CA 1.275 59.423 58.100 0.080 0.000 1.163 166 Y CB 0.136 38.669 38.460 0.122 0.000 0.988 166 Y HN 0.572 nan 8.280 nan 0.000 0.518 167 Q N -0.222 119.653 119.800 0.125 0.000 2.096 167 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 167 Q C 2.529 178.255 176.000 -0.457 0.000 0.982 167 Q CA 2.037 57.786 55.803 -0.090 0.000 0.850 167 Q CB -0.920 27.763 28.738 -0.092 0.000 0.901 167 Q HN 0.547 nan 8.270 nan 0.000 0.422 168 V N -3.396 116.198 119.914 -0.534 0.000 2.515 168 V HA -0.154 3.965 4.120 -0.000 0.000 0.250 168 V C 1.581 177.361 176.094 -0.524 0.000 1.058 168 V CA 1.348 63.196 62.300 -0.753 0.000 1.064 168 V CB -0.972 30.472 31.823 -0.631 0.000 0.675 168 V HN 0.346 nan 8.190 nan 0.000 0.461 169 W N 0.254 121.386 121.300 -0.280 0.000 2.418 169 W HA 0.035 4.695 4.660 -0.000 0.000 0.292 169 W C 2.676 179.100 176.519 -0.160 0.000 1.213 169 W CA 1.428 58.640 57.345 -0.221 0.000 1.283 169 W CB -0.492 28.889 29.460 -0.132 0.000 1.119 169 W HN 0.438 nan 8.180 nan 0.000 0.542 170 H N -1.421 117.664 119.070 0.025 0.000 2.353 170 H HA -0.221 4.335 4.556 -0.000 0.000 0.300 170 H C 2.085 177.331 175.328 -0.137 0.000 1.090 170 H CA 2.474 58.498 56.048 -0.040 0.000 1.327 170 H CB -0.557 29.201 29.762 -0.007 0.000 1.383 170 H HN 0.167 nan 8.280 nan 0.000 0.508 171 H N 0.307 119.133 119.070 -0.408 0.000 2.319 171 H HA -0.069 4.487 4.556 -0.000 0.000 0.299 171 H C 2.609 177.680 175.328 -0.428 0.000 1.092 171 H CA 2.076 57.842 56.048 -0.471 0.000 1.302 171 H CB -0.112 29.299 29.762 -0.584 0.000 1.373 171 H HN 0.245 nan 8.280 nan 0.000 0.497 172 R N 0.245 120.529 120.500 -0.361 0.000 2.096 172 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 172 R C 2.529 178.678 176.300 -0.253 0.000 1.127 172 R CA 1.561 57.453 56.100 -0.346 0.000 0.968 172 R CB -0.153 29.907 30.300 -0.400 0.000 0.861 172 R HN 0.331 nan 8.270 nan 0.000 0.440 173 R N 0.010 120.365 120.500 -0.241 0.000 2.075 173 R HA -0.078 4.262 4.340 -0.000 0.000 0.232 173 R C 2.050 178.082 176.300 -0.447 0.000 1.126 173 R CA 1.429 57.325 56.100 -0.340 0.000 0.963 173 R CB -0.143 29.836 30.300 -0.535 0.000 0.858 173 R HN 0.091 nan 8.270 nan 0.000 0.435 174 V N 1.527 121.076 119.914 -0.608 0.000 2.343 174 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 174 V C 2.385 177.979 176.094 -0.834 0.000 1.051 174 V CA 1.743 63.593 62.300 -0.750 0.000 1.036 174 V CB -0.413 30.835 31.823 -0.958 0.000 0.654 174 V HN 0.347 nan 8.190 nan 0.000 0.451 175 L N -0.501 120.296 121.223 -0.709 0.000 2.017 175 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 175 L C 2.496 179.319 176.870 -0.078 0.000 1.073 175 L CA 1.311 55.903 54.840 -0.415 0.000 0.745 175 L CB -0.739 41.132 42.059 -0.314 0.000 0.894 175 L HN 0.199 nan 8.230 nan 0.000 0.432 176 V N -0.137 119.772 119.914 -0.008 0.000 2.407 176 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 176 V C 2.363 178.661 176.094 0.340 0.000 1.055 176 V CA 1.754 64.162 62.300 0.179 0.000 1.049 176 V CB -0.507 31.515 31.823 0.331 0.000 0.662 176 V HN 0.462 nan 8.190 nan 0.000 0.455 177 E N -1.088 119.307 120.200 0.325 0.000 2.072 177 E HA -0.220 4.130 4.350 -0.000 0.000 0.191 177 E C 2.130 178.962 176.600 0.385 0.000 0.985 177 E CA 1.531 58.166 56.400 0.392 0.000 0.801 177 E CB -0.180 29.674 29.700 0.258 0.000 0.750 177 E HN 0.642 nan 8.360 nan 0.000 0.452 178 W N 0.864 122.236 121.300 0.120 0.000 2.335 178 W HA -0.106 4.554 4.660 -0.000 0.000 0.311 178 W C 2.004 178.570 176.519 0.078 0.000 1.213 178 W CA 0.782 58.172 57.345 0.075 0.000 1.274 178 W CB -0.888 28.591 29.460 0.031 0.000 1.148 178 W HN 0.101 nan 8.180 nan 0.000 0.498 179 L N 0.396 121.813 121.223 0.325 0.000 2.395 179 L HA -0.050 4.290 4.340 -0.000 0.000 0.218 179 L C 1.195 178.173 176.870 0.181 0.000 1.130 179 L CA 0.657 55.615 54.840 0.196 0.000 0.826 179 L CB -0.663 41.474 42.059 0.130 0.000 0.941 179 L HN -0.143 nan 8.230 nan 0.000 0.451 180 K N 0.747 121.307 120.400 0.266 0.000 3.016 180 K HA -0.230 4.090 4.320 -0.000 0.000 0.262 180 K C -0.223 176.505 176.600 0.213 0.000 1.043 180 K CA 0.841 57.343 56.287 0.358 0.000 0.761 180 K CB -1.683 30.973 32.500 0.261 0.000 1.230 180 K HN 0.363 nan 8.250 nan 0.000 0.485 181 D N 0.237 120.651 120.400 0.023 0.000 2.454 181 D HA 0.243 4.883 4.640 -0.000 0.000 0.247 181 D C -1.805 174.295 176.300 -0.333 0.000 1.129 181 D CA -1.944 51.979 54.000 -0.129 0.000 0.877 181 D CB 1.269 42.043 40.800 -0.043 0.000 1.082 181 D HN -0.071 nan 8.370 nan 0.000 0.537 182 P HA 0.058 nan 4.420 nan 0.000 0.268 182 P C 0.905 178.015 177.300 -0.317 0.000 1.329 182 P CA -0.018 62.698 63.100 -0.641 0.000 0.899 182 P CB 0.295 31.239 31.700 -1.260 0.000 1.378 183 S N 0.592 116.161 115.700 -0.217 0.000 2.420 183 S HA -0.236 4.234 4.470 -0.000 0.000 0.237 183 S C 1.812 176.359 174.600 -0.088 0.000 1.023 183 S CA 1.210 59.333 58.200 -0.128 0.000 0.991 183 S CB -0.987 62.160 63.200 -0.088 0.000 0.792 183 S HN 0.304 nan 8.310 nan 0.000 0.488 184 Q N -0.014 119.739 119.800 -0.077 0.000 2.391 184 Q HA 0.130 4.470 4.340 -0.000 0.000 0.211 184 Q C 1.789 177.804 176.000 0.024 0.000 0.908 184 Q CA 0.275 56.059 55.803 -0.031 0.000 0.920 184 Q CB -0.028 28.681 28.738 -0.047 0.000 1.056 184 Q HN 0.420 nan 8.270 nan 0.000 0.523 185 E N 1.795 122.003 120.200 0.013 0.000 2.035 185 E HA -0.207 4.143 4.350 -0.000 0.000 0.204 185 E C 2.073 178.738 176.600 0.109 0.000 1.025 185 E CA 1.210 57.684 56.400 0.122 0.000 0.835 185 E CB -0.512 29.227 29.700 0.064 0.000 0.764 185 E HN 0.348 nan 8.360 nan 0.000 0.457 186 L N 0.557 121.765 121.223 -0.025 0.000 2.081 186 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 186 L C 2.656 179.453 176.870 -0.121 0.000 1.080 186 L CA 1.618 56.390 54.840 -0.113 0.000 0.754 186 L CB -0.455 41.501 42.059 -0.172 0.000 0.893 186 L HN 0.236 nan 8.230 nan 0.000 0.433 187 E N 0.097 120.270 120.200 -0.045 0.000 2.072 187 E HA -0.241 4.109 4.350 -0.000 0.000 0.190 187 E C 2.167 178.776 176.600 0.015 0.000 0.982 187 E CA 0.905 57.287 56.400 -0.029 0.000 0.803 187 E CB -0.103 29.597 29.700 0.000 0.000 0.755 187 E HN 0.349 nan 8.360 nan 0.000 0.453 188 F N 1.533 121.449 119.950 -0.056 0.000 2.095 188 F HA -0.169 4.358 4.527 -0.000 0.000 0.298 188 F C 1.874 177.658 175.800 -0.026 0.000 1.104 188 F CA 1.564 59.538 58.000 -0.043 0.000 1.232 188 F CB -0.290 38.685 39.000 -0.042 0.000 0.987 188 F HN 0.011 nan 8.300 nan 0.000 0.475 189 I N 0.448 120.909 120.570 -0.181 0.000 2.226 189 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 189 I C 2.708 178.636 176.117 -0.316 0.000 1.100 189 I CA 1.223 62.355 61.300 -0.280 0.000 1.374 189 I CB -0.991 36.950 38.000 -0.099 0.000 1.057 189 I HN 0.270 nan 8.210 nan 0.000 0.413 190 A N 0.507 123.182 122.820 -0.242 0.000 1.978 190 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 190 A C 1.922 179.436 177.584 -0.117 0.000 1.170 190 A CA 2.071 54.022 52.037 -0.144 0.000 0.636 190 A CB -0.535 18.400 19.000 -0.108 0.000 0.810 190 A HN 0.376 nan 8.150 nan 0.000 0.448 191 D N 0.033 120.331 120.400 -0.170 0.000 2.117 191 D HA -0.097 4.543 4.640 -0.000 0.000 0.198 191 D C 1.915 178.100 176.300 -0.193 0.000 0.982 191 D CA 0.893 54.804 54.000 -0.148 0.000 0.828 191 D CB -0.274 40.447 40.800 -0.131 0.000 0.967 191 D HN 0.338 nan 8.370 nan 0.000 0.464 192 I N 1.038 121.409 120.570 -0.332 0.000 2.226 192 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 192 I C 2.446 178.467 176.117 -0.160 0.000 1.100 192 I CA 0.713 61.855 61.300 -0.263 0.000 1.374 192 I CB -0.923 36.889 38.000 -0.313 0.000 1.057 192 I HN 0.045 nan 8.210 nan 0.000 0.413 193 L N 0.469 121.572 121.223 -0.200 0.000 2.450 193 L HA -0.175 4.165 4.340 -0.000 0.000 0.224 193 L C 2.151 178.988 176.870 -0.056 0.000 1.149 193 L CA 0.621 55.364 54.840 -0.162 0.000 0.816 193 L CB -0.604 41.304 42.059 -0.253 0.000 0.932 193 L HN 0.349 nan 8.230 nan 0.000 0.449 194 N N 0.466 119.133 118.700 -0.055 0.000 2.354 194 N HA -0.161 4.579 4.740 -0.000 0.000 0.179 194 N C 1.842 177.346 175.510 -0.011 0.000 1.021 194 N CA 1.033 54.071 53.050 -0.020 0.000 0.887 194 N CB 0.241 38.715 38.487 -0.021 0.000 0.974 194 N HN 0.606 nan 8.380 nan 0.000 0.437 195 Q N -0.799 118.988 119.800 -0.022 0.000 2.354 195 Q HA 0.044 4.384 4.340 -0.000 0.000 0.203 195 Q C -0.583 175.425 176.000 0.013 0.000 0.933 195 Q CA 0.751 56.551 55.803 -0.005 0.000 0.901 195 Q CB 0.462 29.193 28.738 -0.012 0.000 1.007 195 Q HN -0.100 nan 8.270 nan 0.000 0.495 196 D N -0.383 120.026 120.400 0.015 0.000 2.351 196 D HA 0.274 4.914 4.640 -0.000 0.000 0.235 196 D C -0.297 176.040 176.300 0.062 0.000 1.331 196 D CA -0.084 53.943 54.000 0.045 0.000 0.959 196 D CB 1.114 41.947 40.800 0.054 0.000 1.432 196 D HN 0.152 nan 8.370 nan 0.000 0.544 197 A N 3.292 126.170 122.820 0.097 0.000 2.259 197 A HA -0.077 4.242 4.320 -0.000 0.000 0.212 197 A C 1.347 179.156 177.584 0.375 0.000 1.178 197 A CA 0.954 53.101 52.037 0.183 0.000 0.734 197 A CB -0.009 19.088 19.000 0.162 0.000 0.774 197 A HN 0.454 nan 8.150 nan 0.000 0.481 198 K N -0.311 120.258 120.400 0.282 0.000 2.469 198 K HA 0.084 4.404 4.320 -0.000 0.000 0.204 198 K C 0.054 176.837 176.600 0.305 0.000 1.047 198 K CA -0.428 56.057 56.287 0.331 0.000 1.072 198 K CB 0.263 32.874 32.500 0.186 0.000 0.863 198 K HN 0.276 nan 8.250 nan 0.000 0.530 199 N N 1.538 120.359 118.700 0.203 0.000 2.418 199 N HA -0.128 4.612 4.740 -0.000 0.000 0.277 199 N C 0.498 176.078 175.510 0.116 0.000 1.317 199 N CA 0.481 53.602 53.050 0.118 0.000 0.922 199 N CB 0.203 38.706 38.487 0.026 0.000 1.194 199 N HN 0.184 nan 8.380 nan 0.000 0.485 200 Y N 4.658 124.935 120.300 -0.039 0.000 2.207 200 Y HA -0.248 4.302 4.550 -0.000 0.000 0.287 200 Y C 2.081 177.791 175.900 -0.317 0.000 1.156 200 Y CA 1.745 59.769 58.100 -0.127 0.000 1.182 200 Y CB 0.032 38.346 38.460 -0.243 0.000 0.979 200 Y HN 0.712 nan 8.280 nan 0.000 0.521 201 H N -1.295 117.606 119.070 -0.281 0.000 2.353 201 H HA -0.139 4.417 4.556 -0.000 0.000 0.300 201 H C 2.344 176.980 175.328 -1.152 0.000 1.090 201 H CA 1.256 56.821 56.048 -0.805 0.000 1.327 201 H CB -0.676 28.293 29.762 -1.322 0.000 1.383 201 H HN 0.478 nan 8.280 nan 0.000 0.508 202 A N 0.935 123.224 122.820 -0.885 0.000 1.877 202 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 202 A C 2.301 179.579 177.584 -0.511 0.000 1.186 202 A CA 1.386 52.941 52.037 -0.803 0.000 0.620 202 A CB -1.235 17.450 19.000 -0.524 0.000 0.822 202 A HN 0.446 nan 8.150 nan 0.000 0.443 203 W N -0.394 120.719 121.300 -0.311 0.000 2.363 203 W HA -0.131 4.529 4.660 -0.000 0.000 0.296 203 W C 2.644 178.973 176.519 -0.317 0.000 1.212 203 W CA 1.394 58.568 57.345 -0.284 0.000 1.260 203 W CB -0.152 29.102 29.460 -0.343 0.000 1.131 203 W HN 0.506 nan 8.180 nan 0.000 0.530 204 Q N -0.498 119.200 119.800 -0.171 0.000 2.079 204 Q HA -0.284 4.056 4.340 -0.000 0.000 0.200 204 Q C 2.092 178.098 176.000 0.011 0.000 0.974 204 Q CA 2.006 57.731 55.803 -0.130 0.000 0.840 204 Q CB -0.354 28.309 28.738 -0.125 0.000 0.898 204 Q HN 0.374 nan 8.270 nan 0.000 0.430 205 H N -0.008 118.993 119.070 -0.115 0.000 2.353 205 H HA -0.047 4.509 4.556 -0.000 0.000 0.300 205 H C 2.071 177.510 175.328 0.186 0.000 1.090 205 H CA 1.939 58.044 56.048 0.095 0.000 1.327 205 H CB 0.122 29.954 29.762 0.117 0.000 1.383 205 H HN 0.109 nan 8.280 nan 0.000 0.508 206 R N 0.054 120.598 120.500 0.074 0.000 2.081 206 R HA -0.141 4.198 4.340 -0.000 0.000 0.235 206 R C 2.266 178.562 176.300 -0.006 0.000 1.131 206 R CA 1.860 57.965 56.100 0.008 0.000 0.960 206 R CB 0.003 30.271 30.300 -0.053 0.000 0.856 206 R HN 0.525 nan 8.270 nan 0.000 0.436 207 Q N -1.086 118.687 119.800 -0.045 0.000 2.119 207 Q HA -0.221 4.119 4.340 -0.000 0.000 0.201 207 Q C 1.701 177.743 176.000 0.069 0.000 0.972 207 Q CA 1.591 57.309 55.803 -0.143 0.000 0.847 207 Q CB -0.215 28.178 28.738 -0.575 0.000 0.903 207 Q HN 0.470 nan 8.270 nan 0.000 0.433 208 W N 0.933 122.189 121.300 -0.074 0.000 2.354 208 W HA -0.207 4.453 4.660 -0.000 0.000 0.315 208 W C 1.861 178.363 176.519 -0.030 0.000 1.206 208 W CA 1.357 58.681 57.345 -0.034 0.000 1.290 208 W CB -0.477 28.946 29.460 -0.063 0.000 1.152 208 W HN -0.190 nan 8.180 nan 0.000 0.489 209 V N 1.663 121.440 119.914 -0.228 0.000 2.255 209 V HA -0.367 3.753 4.120 -0.000 0.000 0.247 209 V C 2.331 178.233 176.094 -0.320 0.000 1.051 209 V CA 2.395 64.449 62.300 -0.411 0.000 1.018 209 V CB -1.078 30.627 31.823 -0.197 0.000 0.641 209 V HN 0.262 nan 8.190 nan 0.000 0.445 210 I N -0.376 120.014 120.570 -0.299 0.000 2.208 210 I HA -0.333 3.837 4.170 -0.000 0.000 0.245 210 I C 2.654 178.342 176.117 -0.715 0.000 1.097 210 I CA 2.059 63.050 61.300 -0.515 0.000 1.363 210 I CB -0.354 37.328 38.000 -0.530 0.000 1.051 210 I HN 0.371 nan 8.210 nan 0.000 0.413 211 Q N 1.037 120.574 119.800 -0.440 0.000 2.046 211 Q HA -0.257 4.083 4.340 -0.000 0.000 0.200 211 Q C 2.028 177.890 176.000 -0.229 0.000 0.975 211 Q CA 1.711 57.401 55.803 -0.188 0.000 0.836 211 Q CB -0.068 28.732 28.738 0.103 0.000 0.896 211 Q HN 0.281 nan 8.270 nan 0.000 0.428 212 E N -0.754 119.171 120.200 -0.458 0.000 2.110 212 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 212 E C 0.330 176.467 176.600 -0.771 0.000 0.988 212 E CA 1.169 57.162 56.400 -0.679 0.000 0.804 212 E CB -0.033 28.951 29.700 -1.193 0.000 0.745 212 E HN 0.466 nan 8.360 nan 0.000 0.458 213 F N -0.999 118.724 119.950 -0.378 0.000 2.668 213 F HA 0.398 4.925 4.527 -0.000 0.000 0.301 213 F C 0.930 176.606 175.800 -0.207 0.000 1.106 213 F CA 0.340 58.188 58.000 -0.253 0.000 1.289 213 F CB -0.106 38.739 39.000 -0.259 0.000 1.006 213 F HN -0.062 nan 8.300 nan 0.000 0.535 214 R N 1.275 121.704 120.500 -0.118 0.000 3.092 214 R HA -0.190 4.150 4.340 -0.000 0.000 0.245 214 R C -0.476 175.727 176.300 -0.162 0.000 0.881 214 R CA 1.166 57.216 56.100 -0.082 0.000 0.614 214 R CB -3.240 27.145 30.300 0.142 0.000 1.128 214 R HN 0.541 nan 8.270 nan 0.000 0.483 215 L N -0.647 120.319 121.223 -0.429 0.000 3.048 215 L HA 0.311 4.651 4.340 -0.000 0.000 0.234 215 L C 1.156 177.852 176.870 -0.290 0.000 1.318 215 L CA -0.502 54.181 54.840 -0.261 0.000 1.109 215 L CB 0.159 42.085 42.059 -0.221 0.000 1.480 215 L HN 0.672 nan 8.230 nan 0.000 0.495 216 W N -0.634 120.649 121.300 -0.029 0.000 2.576 216 W HA -0.027 4.633 4.660 -0.000 0.000 0.270 216 W C 1.817 178.315 176.519 -0.034 0.000 1.255 216 W CA -0.140 57.179 57.345 -0.044 0.000 1.314 216 W CB -0.063 29.345 29.460 -0.087 0.000 1.101 216 W HN 0.313 nan 8.180 nan 0.000 0.595 217 D N 0.770 121.275 120.400 0.174 0.000 2.200 217 D HA -0.237 4.403 4.640 -0.000 0.000 0.192 217 D C 1.089 177.430 176.300 0.067 0.000 1.008 217 D CA 1.714 55.770 54.000 0.094 0.000 0.872 217 D CB -0.555 40.278 40.800 0.055 0.000 0.923 217 D HN 0.261 nan 8.370 nan 0.000 0.447 218 N N -0.945 117.789 118.700 0.057 0.000 2.184 218 N HA 0.037 4.777 4.740 -0.000 0.000 0.206 218 N C 1.036 176.602 175.510 0.094 0.000 1.151 218 N CA -0.055 53.029 53.050 0.055 0.000 0.878 218 N CB 0.649 39.154 38.487 0.030 0.000 1.014 218 N HN -0.007 nan 8.380 nan 0.000 0.512 219 E N 0.890 121.160 120.200 0.118 0.000 2.077 219 E HA -0.069 4.281 4.350 -0.000 0.000 0.193 219 E C 1.557 178.272 176.600 0.192 0.000 0.989 219 E CA 0.699 57.212 56.400 0.188 0.000 0.800 219 E CB -0.142 29.690 29.700 0.220 0.000 0.746 219 E HN 0.215 nan 8.360 nan 0.000 0.452 220 L N 0.857 122.147 121.223 0.113 0.000 2.131 220 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 220 L C 2.257 179.127 176.870 -0.001 0.000 1.092 220 L CA 1.910 56.767 54.840 0.027 0.000 0.759 220 L CB -0.515 41.526 42.059 -0.031 0.000 0.903 220 L HN 0.265 nan 8.230 nan 0.000 0.435 221 Q N -2.173 117.652 119.800 0.041 0.000 2.187 221 Q HA -0.242 4.098 4.340 -0.000 0.000 0.199 221 Q C 2.181 178.222 176.000 0.069 0.000 0.957 221 Q CA 1.336 57.157 55.803 0.030 0.000 0.857 221 Q CB -0.265 28.498 28.738 0.043 0.000 0.929 221 Q HN 0.628 nan 8.270 nan 0.000 0.453 222 Y N 0.384 120.688 120.300 0.006 0.000 2.200 222 Y HA -0.195 4.355 4.550 -0.000 0.000 0.290 222 Y C 1.947 177.863 175.900 0.027 0.000 1.137 222 Y CA 1.321 59.436 58.100 0.025 0.000 1.163 222 Y CB -0.334 38.156 38.460 0.051 0.000 0.988 222 Y HN -0.081 nan 8.280 nan 0.000 0.518 223 V N 0.550 120.458 119.914 -0.010 0.000 2.295 223 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 223 V C 2.239 178.201 176.094 -0.219 0.000 1.049 223 V CA 2.301 64.517 62.300 -0.140 0.000 1.024 223 V CB -0.621 31.148 31.823 -0.089 0.000 0.648 223 V HN 0.429 nan 8.190 nan 0.000 0.447 224 D N -0.400 119.902 120.400 -0.164 0.000 2.149 224 D HA -0.216 4.424 4.640 -0.000 0.000 0.198 224 D C 2.439 178.673 176.300 -0.109 0.000 0.990 224 D CA 1.925 55.846 54.000 -0.132 0.000 0.839 224 D CB 0.130 40.871 40.800 -0.098 0.000 0.948 224 D HN 0.600 nan 8.370 nan 0.000 0.460 225 Q N 0.684 120.408 119.800 -0.126 0.000 2.079 225 Q HA -0.059 4.281 4.340 -0.000 0.000 0.200 225 Q C 2.432 178.336 176.000 -0.161 0.000 0.974 225 Q CA 0.767 56.499 55.803 -0.118 0.000 0.840 225 Q CB -0.889 27.790 28.738 -0.098 0.000 0.898 225 Q HN 0.351 nan 8.270 nan 0.000 0.430 226 L N -0.252 120.813 121.223 -0.264 0.000 2.093 226 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 226 L C 2.662 179.436 176.870 -0.160 0.000 1.085 226 L CA 0.780 55.485 54.840 -0.225 0.000 0.755 226 L CB -0.248 41.640 42.059 -0.285 0.000 0.904 226 L HN 0.373 nan 8.230 nan 0.000 0.435 227 L N -0.408 120.694 121.223 -0.202 0.000 2.201 227 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 227 L C 2.531 179.341 176.870 -0.099 0.000 1.105 227 L CA 1.132 55.849 54.840 -0.203 0.000 0.775 227 L CB -0.322 41.541 42.059 -0.328 0.000 0.913 227 L HN 0.235 nan 8.230 nan 0.000 0.440 228 K N -0.092 120.262 120.400 -0.077 0.000 2.155 228 K HA -0.135 4.185 4.320 -0.000 0.000 0.203 228 K C 1.876 178.459 176.600 -0.027 0.000 1.052 228 K CA 1.027 57.290 56.287 -0.040 0.000 0.948 228 K CB 0.071 32.552 32.500 -0.031 0.000 0.728 228 K HN 0.366 nan 8.250 nan 0.000 0.448 229 E N 0.218 120.395 120.200 -0.037 0.000 2.152 229 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 229 E C -0.027 176.574 176.600 0.000 0.000 0.983 229 E CA 0.694 57.084 56.400 -0.018 0.000 0.818 229 E CB 0.261 29.947 29.700 -0.024 0.000 0.758 229 E HN 0.086 nan 8.360 nan 0.000 0.467 230 D N -0.521 119.878 120.400 -0.001 0.000 2.362 230 D HA -0.032 4.608 4.640 -0.000 0.000 0.228 230 D C -0.002 176.325 176.300 0.045 0.000 1.326 230 D CA -0.151 53.867 54.000 0.029 0.000 0.927 230 D CB 0.878 41.701 40.800 0.039 0.000 1.501 230 D HN -0.113 nan 8.370 nan 0.000 0.519 231 V N 4.236 124.192 119.914 0.069 0.000 3.026 231 V HA -0.053 4.067 4.120 -0.000 0.000 0.265 231 V C 1.732 178.002 176.094 0.293 0.000 1.121 231 V CA 1.588 63.980 62.300 0.153 0.000 1.142 231 V CB -0.310 31.599 31.823 0.144 0.000 0.730 231 V HN 0.406 nan 8.190 nan 0.000 0.503 232 R N 0.178 120.785 120.500 0.179 0.000 2.317 232 R HA 0.116 4.456 4.340 -0.000 0.000 0.208 232 R C 0.763 177.158 176.300 0.158 0.000 0.914 232 R CA -0.158 56.038 56.100 0.160 0.000 1.060 232 R CB -0.131 30.231 30.300 0.105 0.000 1.015 232 R HN 0.385 nan 8.270 nan 0.000 0.498 233 N N 1.769 120.559 118.700 0.151 0.000 2.406 233 N HA -0.079 4.661 4.740 -0.000 0.000 0.274 233 N C 0.454 176.047 175.510 0.138 0.000 1.249 233 N CA 0.286 53.398 53.050 0.102 0.000 0.951 233 N CB 0.553 39.071 38.487 0.052 0.000 1.241 233 N HN 0.035 nan 8.380 nan 0.000 0.485 234 N N 1.915 120.675 118.700 0.100 0.000 2.272 234 N HA -0.108 4.632 4.740 -0.000 0.000 0.185 234 N C 1.099 176.590 175.510 -0.031 0.000 1.014 234 N CA 1.274 54.374 53.050 0.084 0.000 0.870 234 N CB 0.239 38.739 38.487 0.022 0.000 0.975 234 N HN 0.384 nan 8.380 nan 0.000 0.433 235 S N -1.060 114.525 115.700 -0.192 0.000 2.383 235 S HA -0.054 4.416 4.470 -0.000 0.000 0.227 235 S C 1.950 176.061 174.600 -0.814 0.000 1.026 235 S CA 0.926 58.775 58.200 -0.585 0.000 0.981 235 S CB -0.167 62.539 63.200 -0.823 0.000 0.818 235 S HN 0.185 nan 8.310 nan 0.000 0.472 236 V N -0.130 119.452 119.914 -0.553 0.000 2.453 236 V HA -0.130 3.990 4.120 -0.000 0.000 0.247 236 V C 1.845 177.705 176.094 -0.391 0.000 1.048 236 V CA 1.262 63.253 62.300 -0.514 0.000 1.049 236 V CB -0.810 30.808 31.823 -0.341 0.000 0.672 236 V HN 0.564 nan 8.190 nan 0.000 0.457 237 W N 0.604 121.759 121.300 -0.243 0.000 2.363 237 W HA -0.159 4.501 4.660 -0.000 0.000 0.296 237 W C 2.511 178.951 176.519 -0.132 0.000 1.212 237 W CA 1.717 58.932 57.345 -0.217 0.000 1.260 237 W CB -0.514 28.845 29.460 -0.168 0.000 1.131 237 W HN 0.299 nan 8.180 nan 0.000 0.530 238 N N 0.104 118.831 118.700 0.046 0.000 2.188 238 N HA -0.233 4.507 4.740 -0.000 0.000 0.184 238 N C 1.722 177.282 175.510 0.084 0.000 1.018 238 N CA 1.642 54.724 53.050 0.054 0.000 0.858 238 N CB -0.323 38.109 38.487 -0.092 0.000 0.989 238 N HN 0.016 nan 8.380 nan 0.000 0.426 239 Q N 0.743 120.481 119.800 -0.103 0.000 2.084 239 Q HA -0.045 4.295 4.340 -0.000 0.000 0.202 239 Q C 2.086 178.218 176.000 0.221 0.000 0.978 239 Q CA 1.393 57.227 55.803 0.052 0.000 0.844 239 Q CB -0.229 28.452 28.738 -0.095 0.000 0.898 239 Q HN 0.317 nan 8.270 nan 0.000 0.426 240 R N -0.965 119.571 120.500 0.060 0.000 2.083 240 R HA -0.209 4.131 4.340 -0.000 0.000 0.237 240 R C 2.367 178.815 176.300 0.246 0.000 1.137 240 R CA 1.703 57.826 56.100 0.037 0.000 0.951 240 R CB -0.487 29.674 30.300 -0.232 0.000 0.851 240 R HN 0.515 nan 8.270 nan 0.000 0.434 241 H N -0.421 118.851 119.070 0.337 0.000 2.423 241 H HA -0.167 4.389 4.556 -0.000 0.000 0.297 241 H C 1.792 177.358 175.328 0.396 0.000 1.075 241 H CA 1.707 58.068 56.048 0.522 0.000 1.342 241 H CB -0.153 29.931 29.762 0.537 0.000 1.395 241 H HN 0.246 nan 8.280 nan 0.000 0.530 242 F N 1.101 121.228 119.950 0.295 0.000 2.102 242 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 242 F C 2.321 178.245 175.800 0.206 0.000 1.105 242 F CA 1.401 59.553 58.000 0.254 0.000 1.239 242 F CB -0.822 38.332 39.000 0.256 0.000 0.991 242 F HN -0.053 nan 8.300 nan 0.000 0.474 243 V N 1.239 121.241 119.914 0.148 0.000 2.237 243 V HA -0.332 3.788 4.120 -0.000 0.000 0.245 243 V C 2.529 178.485 176.094 -0.230 0.000 1.046 243 V CA 2.366 64.677 62.300 0.019 0.000 1.007 243 V CB -0.714 31.203 31.823 0.156 0.000 0.638 243 V HN 0.392 nan 8.190 nan 0.000 0.445 244 I N 1.139 121.594 120.570 -0.193 0.000 2.127 244 I HA -0.251 3.919 4.170 -0.000 0.000 0.241 244 I C 2.615 178.446 176.117 -0.477 0.000 1.075 244 I CA 2.049 63.122 61.300 -0.379 0.000 1.334 244 I CB -0.604 37.103 38.000 -0.488 0.000 1.040 244 I HN 0.498 nan 8.210 nan 0.000 0.405 245 S N 0.239 115.715 115.700 -0.372 0.000 2.474 245 S HA -0.078 4.392 4.470 -0.000 0.000 0.235 245 S C 1.498 175.903 174.600 -0.326 0.000 0.997 245 S CA 0.837 58.877 58.200 -0.268 0.000 0.949 245 S CB -0.392 62.704 63.200 -0.173 0.000 0.766 245 S HN 0.448 nan 8.310 nan 0.000 0.517 246 N N 1.109 119.496 118.700 -0.523 0.000 2.299 246 N HA 0.098 4.838 4.740 -0.000 0.000 0.187 246 N C 1.219 176.170 175.510 -0.932 0.000 1.099 246 N CA 1.149 53.732 53.050 -0.778 0.000 0.867 246 N CB 0.686 38.410 38.487 -1.271 0.000 0.974 246 N HN 0.800 nan 8.380 nan 0.000 0.477 247 T N -2.336 111.794 114.554 -0.706 0.000 3.066 247 T HA -0.006 4.344 4.350 -0.000 0.000 0.176 247 T C 1.996 176.471 174.700 -0.375 0.000 0.826 247 T CA 0.975 62.730 62.100 -0.574 0.000 1.280 247 T CB -0.792 67.797 68.868 -0.465 0.000 2.214 247 T HN 0.020 nan 8.240 nan 0.000 0.399 248 T N -0.375 113.986 114.554 -0.321 0.000 2.821 248 T HA 0.386 4.735 4.350 -0.000 0.000 0.267 248 T C 1.522 176.072 174.700 -0.250 0.000 1.046 248 T CA 1.085 63.033 62.100 -0.254 0.000 1.139 248 T CB -1.408 67.319 68.868 -0.237 0.000 0.871 248 T HN 1.744 nan 8.240 nan 0.000 0.454 249 G N 0.260 108.861 108.800 -0.331 0.000 2.728 249 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.294 249 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.294 249 G C -0.255 174.459 174.900 -0.310 0.000 1.342 249 G CA -0.167 44.785 45.100 -0.248 0.000 0.866 249 G HN 0.377 nan 8.290 nan 0.000 0.534 250 Y N 0.418 120.669 120.300 -0.081 0.000 2.481 250 Y HA 0.297 4.847 4.550 -0.000 0.000 0.247 250 Y C 2.661 178.546 175.900 -0.024 0.000 1.151 250 Y CA 0.881 58.950 58.100 -0.051 0.000 1.238 250 Y CB 0.713 39.145 38.460 -0.047 0.000 1.179 250 Y HN 0.750 nan 8.280 nan 0.000 0.524 251 S N -1.265 114.491 115.700 0.094 0.000 2.481 251 S HA -0.116 4.353 4.470 -0.000 0.000 0.231 251 S C 0.696 175.322 174.600 0.042 0.000 0.996 251 S CA 0.428 58.668 58.200 0.066 0.000 0.942 251 S CB -0.150 63.072 63.200 0.035 0.000 0.768 251 S HN 0.337 nan 8.310 nan 0.000 0.520 252 D N 1.711 122.120 120.400 0.015 0.000 2.344 252 D HA 0.162 4.802 4.640 -0.000 0.000 0.253 252 D C 0.949 177.264 176.300 0.026 0.000 1.255 252 D CA -0.164 53.837 54.000 0.002 0.000 0.894 252 D CB 0.512 41.291 40.800 -0.035 0.000 1.067 252 D HN 0.228 nan 8.370 nan 0.000 0.492 253 R N 2.669 123.193 120.500 0.041 0.000 2.185 253 R HA -0.215 4.125 4.340 -0.000 0.000 0.247 253 R C 1.901 178.229 176.300 0.046 0.000 1.159 253 R CA 1.658 57.794 56.100 0.059 0.000 0.988 253 R CB -0.021 30.314 30.300 0.060 0.000 0.871 253 R HN 0.480 nan 8.270 nan 0.000 0.458 254 A N 0.206 123.040 122.820 0.023 0.000 1.968 254 A HA -0.056 4.264 4.320 -0.000 0.000 0.217 254 A C 2.261 179.850 177.584 0.008 0.000 1.169 254 A CA 0.992 53.037 52.037 0.014 0.000 0.638 254 A CB -0.111 18.889 19.000 -0.001 0.000 0.812 254 A HN 0.112 nan 8.150 nan 0.000 0.446 255 V N -0.368 119.543 119.914 -0.006 0.000 2.323 255 V HA -0.176 3.944 4.120 -0.000 0.000 0.244 255 V C 2.436 178.553 176.094 0.037 0.000 1.041 255 V CA 1.717 63.999 62.300 -0.029 0.000 1.025 255 V CB -0.749 31.009 31.823 -0.108 0.000 0.656 255 V HN 0.559 nan 8.190 nan 0.000 0.451 256 L N 0.507 121.781 121.223 0.085 0.000 2.042 256 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 256 L C 2.443 179.364 176.870 0.085 0.000 1.076 256 L CA 2.369 57.292 54.840 0.138 0.000 0.749 256 L CB -0.682 41.447 42.059 0.118 0.000 0.893 256 L HN 0.467 nan 8.230 nan 0.000 0.432 257 E N -0.763 119.475 120.200 0.062 0.000 2.077 257 E HA -0.283 4.066 4.350 -0.000 0.000 0.193 257 E C 2.438 179.074 176.600 0.060 0.000 0.989 257 E CA 1.053 57.483 56.400 0.049 0.000 0.800 257 E CB -0.178 29.549 29.700 0.045 0.000 0.746 257 E HN 0.457 nan 8.360 nan 0.000 0.452 258 R N 0.284 120.820 120.500 0.060 0.000 2.073 258 R HA -0.166 4.173 4.340 -0.000 0.000 0.234 258 R C 2.099 178.478 176.300 0.132 0.000 1.134 258 R CA 1.633 57.774 56.100 0.069 0.000 0.952 258 R CB -0.016 30.299 30.300 0.025 0.000 0.850 258 R HN 0.134 nan 8.270 nan 0.000 0.433 259 E N 0.135 120.431 120.200 0.159 0.000 2.047 259 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 259 E C 2.109 178.893 176.600 0.306 0.000 0.987 259 E CA 1.131 57.709 56.400 0.297 0.000 0.799 259 E CB -0.371 29.565 29.700 0.393 0.000 0.752 259 E HN 0.179 nan 8.360 nan 0.000 0.449 260 V N 1.183 121.188 119.914 0.153 0.000 2.332 260 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 260 V C 2.566 178.692 176.094 0.053 0.000 1.055 260 V CA 2.004 64.337 62.300 0.055 0.000 1.038 260 V CB -0.465 31.330 31.823 -0.047 0.000 0.651 260 V HN 0.214 nan 8.190 nan 0.000 0.450 261 Q N -0.981 118.863 119.800 0.073 0.000 2.084 261 Q HA -0.234 4.105 4.340 -0.000 0.000 0.202 261 Q C 2.073 178.126 176.000 0.089 0.000 0.978 261 Q CA 2.108 57.942 55.803 0.053 0.000 0.844 261 Q CB -0.505 28.268 28.738 0.059 0.000 0.898 261 Q HN 0.761 nan 8.270 nan 0.000 0.426 262 Y N 0.101 120.429 120.300 0.047 0.000 2.181 262 Y HA -0.233 4.317 4.550 -0.000 0.000 0.288 262 Y C 2.070 178.029 175.900 0.098 0.000 1.146 262 Y CA 2.157 60.294 58.100 0.061 0.000 1.164 262 Y CB -0.491 38.016 38.460 0.077 0.000 0.982 262 Y HN 0.111 nan 8.280 nan 0.000 0.515 263 T N 1.283 115.945 114.554 0.181 0.000 2.777 263 T HA -0.172 4.177 4.350 -0.000 0.000 0.266 263 T C 2.041 176.641 174.700 -0.167 0.000 1.040 263 T CA 1.725 63.881 62.100 0.093 0.000 1.141 263 T CB -0.581 68.412 68.868 0.207 0.000 0.868 263 T HN 0.318 nan 8.240 nan 0.000 0.444 264 L N 0.908 122.026 121.223 -0.175 0.000 2.079 264 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 264 L C 2.865 179.621 176.870 -0.191 0.000 1.081 264 L CA 1.060 55.755 54.840 -0.243 0.000 0.752 264 L CB -0.543 41.402 42.059 -0.191 0.000 0.896 264 L HN 0.187 nan 8.230 nan 0.000 0.433 265 E N -0.304 119.800 120.200 -0.159 0.000 2.077 265 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 265 E C 2.257 178.764 176.600 -0.154 0.000 0.989 265 E CA 1.152 57.467 56.400 -0.142 0.000 0.800 265 E CB -0.214 29.400 29.700 -0.144 0.000 0.746 265 E HN 0.400 nan 8.360 nan 0.000 0.452 266 M N 0.195 119.663 119.600 -0.219 0.000 2.175 266 M HA -0.035 4.445 4.480 -0.000 0.000 0.264 266 M C 2.472 178.714 176.300 -0.096 0.000 1.063 266 M CA 0.940 56.155 55.300 -0.142 0.000 1.119 266 M CB -0.803 31.763 32.600 -0.057 0.000 1.377 266 M HN 0.070 nan 8.290 nan 0.000 0.415 267 I N 0.605 121.061 120.570 -0.191 0.000 2.286 267 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 267 I C 2.877 179.002 176.117 0.014 0.000 1.115 267 I CA 1.686 62.864 61.300 -0.204 0.000 1.392 267 I CB -0.684 37.000 38.000 -0.527 0.000 1.065 267 I HN 0.337 nan 8.210 nan 0.000 0.418 268 K N 0.677 121.086 120.400 0.014 0.000 2.147 268 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 268 K C 1.823 178.522 176.600 0.165 0.000 1.049 268 K CA 1.294 57.682 56.287 0.169 0.000 0.936 268 K CB -0.956 31.565 32.500 0.036 0.000 0.722 268 K HN 0.151 nan 8.250 nan 0.000 0.446 269 L N -0.442 120.819 121.223 0.063 0.000 2.109 269 L HA 0.082 4.422 4.340 -0.000 0.000 0.207 269 L C 0.529 177.431 176.870 0.054 0.000 1.086 269 L CA 1.069 55.937 54.840 0.047 0.000 0.760 269 L CB 0.501 42.568 42.059 0.014 0.000 0.910 269 L HN 0.161 nan 8.230 nan 0.000 0.437 270 V N 0.713 120.669 119.914 0.069 0.000 2.558 270 V HA 0.199 4.319 4.120 -0.000 0.000 0.261 270 V C -1.565 174.616 176.094 0.146 0.000 0.958 270 V CA -0.783 61.574 62.300 0.095 0.000 0.852 270 V CB 1.342 33.220 31.823 0.092 0.000 1.067 270 V HN 0.032 nan 8.190 nan 0.000 0.468 271 P HA -0.184 nan 4.420 nan 0.000 0.217 271 P C 0.549 178.128 177.300 0.466 0.000 1.148 271 P CA 1.243 64.541 63.100 0.330 0.000 0.828 271 P CB 0.303 32.157 31.700 0.257 0.000 0.783 272 H N 0.289 119.526 119.070 0.279 0.000 2.820 272 H HA 0.384 4.940 4.556 -0.000 0.000 0.248 272 H C -0.599 174.922 175.328 0.323 0.000 1.714 272 H CA -0.455 55.809 56.048 0.361 0.000 1.334 272 H CB -1.137 28.754 29.762 0.215 0.000 1.693 272 H HN -0.104 nan 8.280 nan 0.000 0.548 273 N N 2.453 121.230 118.700 0.128 0.000 2.581 273 N HA 0.018 4.758 4.740 -0.000 0.000 0.279 273 N C 0.572 175.854 175.510 -0.381 0.000 1.124 273 N CA -0.398 52.598 53.050 -0.089 0.000 0.833 273 N CB 0.936 39.402 38.487 -0.034 0.000 1.338 273 N HN 0.630 nan 8.380 nan 0.000 0.533 274 E N 1.314 121.064 120.200 -0.751 0.000 2.085 274 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 274 E C 0.742 177.067 176.600 -0.460 0.000 0.994 274 E CA 1.311 57.157 56.400 -0.924 0.000 0.801 274 E CB 0.331 29.641 29.700 -0.650 0.000 0.743 274 E HN 0.604 nan 8.360 nan 0.000 0.453 275 S N 0.361 115.819 115.700 -0.404 0.000 2.365 275 S HA -0.230 4.240 4.470 -0.000 0.000 0.225 275 S C 2.041 176.093 174.600 -0.912 0.000 1.039 275 S CA 1.228 59.127 58.200 -0.501 0.000 1.033 275 S CB -0.336 62.621 63.200 -0.405 0.000 0.887 275 S HN 0.481 nan 8.310 nan 0.000 0.447 276 A N 0.502 122.651 122.820 -1.118 0.000 1.877 276 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 276 A C 1.879 179.028 177.584 -0.725 0.000 1.186 276 A CA 1.467 52.677 52.037 -1.377 0.000 0.620 276 A CB -1.130 17.315 19.000 -0.925 0.000 0.822 276 A HN 0.677 nan 8.150 nan 0.000 0.443 277 W N 0.328 121.369 121.300 -0.432 0.000 2.363 277 W HA -0.122 4.538 4.660 -0.000 0.000 0.296 277 W C 2.110 178.559 176.519 -0.116 0.000 1.212 277 W CA 1.115 58.342 57.345 -0.197 0.000 1.260 277 W CB -0.283 29.080 29.460 -0.163 0.000 1.131 277 W HN 0.324 nan 8.180 nan 0.000 0.530 278 N N -0.868 117.829 118.700 -0.005 0.000 2.188 278 N HA -0.219 4.521 4.740 -0.000 0.000 0.184 278 N C 1.362 176.870 175.510 -0.004 0.000 1.018 278 N CA 1.344 54.387 53.050 -0.010 0.000 0.858 278 N CB -1.055 37.391 38.487 -0.069 0.000 0.989 278 N HN 0.211 nan 8.380 nan 0.000 0.426 279 Y N 1.329 121.519 120.300 -0.184 0.000 2.133 279 Y HA -0.121 4.429 4.550 -0.000 0.000 0.287 279 Y C 2.232 178.116 175.900 -0.026 0.000 1.134 279 Y CA 1.032 59.086 58.100 -0.078 0.000 1.133 279 Y CB -0.679 37.755 38.460 -0.043 0.000 0.987 279 Y HN -0.013 nan 8.280 nan 0.000 0.502 280 L N 1.209 122.412 121.223 -0.033 0.000 2.013 280 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 280 L C 2.426 179.337 176.870 0.069 0.000 1.073 280 L CA 2.371 57.190 54.840 -0.035 0.000 0.753 280 L CB -0.944 41.083 42.059 -0.053 0.000 0.890 280 L HN 0.286 nan 8.230 nan 0.000 0.432 281 K N -1.187 119.329 120.400 0.192 0.000 2.103 281 K HA -0.080 4.240 4.320 -0.000 0.000 0.204 281 K C 1.983 178.520 176.600 -0.105 0.000 1.052 281 K CA 1.063 57.371 56.287 0.035 0.000 0.945 281 K CB -0.482 31.967 32.500 -0.085 0.000 0.722 281 K HN 0.510 nan 8.250 nan 0.000 0.443 282 G N 2.033 110.748 108.800 -0.141 0.000 2.418 282 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 282 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 282 G C 1.431 176.168 174.900 -0.272 0.000 1.158 282 G CA 1.077 46.056 45.100 -0.202 0.000 0.771 282 G HN 0.520 nan 8.290 nan 0.000 0.545 283 I N -2.277 118.050 120.570 -0.405 0.000 3.564 283 I HA 0.318 4.488 4.170 -0.000 0.000 0.294 283 I C 1.695 177.629 176.117 -0.304 0.000 1.289 283 I CA 0.600 61.593 61.300 -0.511 0.000 1.325 283 I CB 0.013 37.531 38.000 -0.804 0.000 1.039 283 I HN 0.100 nan 8.210 nan 0.000 0.474 284 L N 0.499 121.605 121.223 -0.195 0.000 2.766 284 L HA 0.094 4.434 4.340 -0.000 0.000 0.241 284 L C 2.605 179.462 176.870 -0.022 0.000 1.080 284 L CA 0.283 55.055 54.840 -0.114 0.000 0.909 284 L CB -0.285 41.687 42.059 -0.145 0.000 1.277 284 L HN 0.253 nan 8.230 nan 0.000 0.510 285 Q N 0.472 120.231 119.800 -0.068 0.000 2.152 285 Q HA -0.255 4.085 4.340 -0.000 0.000 0.206 285 Q C 0.755 176.746 176.000 -0.014 0.000 0.985 285 Q CA 2.146 57.916 55.803 -0.055 0.000 0.863 285 Q CB -0.256 28.427 28.738 -0.091 0.000 0.904 285 Q HN 0.373 nan 8.270 nan 0.000 0.422 286 D N 0.312 120.705 120.400 -0.013 0.000 2.289 286 D HA -0.028 4.612 4.640 -0.000 0.000 0.207 286 D C 1.844 178.166 176.300 0.036 0.000 0.966 286 D CA 0.491 54.496 54.000 0.007 0.000 0.868 286 D CB 0.067 40.867 40.800 0.000 0.000 0.943 286 D HN 0.345 nan 8.370 nan 0.000 0.514 287 R N 0.363 120.906 120.500 0.072 0.000 2.153 287 R HA 0.207 4.547 4.340 -0.000 0.000 0.218 287 R C 0.951 177.319 176.300 0.113 0.000 1.072 287 R CA 0.720 56.892 56.100 0.121 0.000 0.990 287 R CB -0.049 30.398 30.300 0.246 0.000 0.889 287 R HN 0.075 nan 8.270 nan 0.000 0.452 288 G N 1.337 110.213 108.800 0.126 0.000 3.199 288 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.680 288 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.680 288 G C 0.301 175.308 174.900 0.178 0.000 1.197 288 G CA -0.645 44.509 45.100 0.090 0.000 1.143 288 G HN 0.104 nan 8.290 nan 0.000 0.492 289 L N 1.479 122.788 121.223 0.144 0.000 2.127 289 L HA -0.136 4.204 4.340 -0.000 0.000 0.211 289 L C 3.012 180.012 176.870 0.216 0.000 1.089 289 L CA 2.169 57.133 54.840 0.208 0.000 0.757 289 L CB -0.375 41.714 42.059 0.050 0.000 0.899 289 L HN 0.856 nan 8.230 nan 0.000 0.434 290 S N -0.720 115.039 115.700 0.098 0.000 2.555 290 S HA -0.085 4.385 4.470 -0.000 0.000 0.230 290 S C 1.782 176.381 174.600 -0.001 0.000 0.978 290 S CA 0.230 58.465 58.200 0.059 0.000 0.934 290 S CB -0.258 62.961 63.200 0.031 0.000 0.766 290 S HN 0.391 nan 8.310 nan 0.000 0.533 291 R N -0.167 120.278 120.500 -0.091 0.000 2.313 291 R HA 0.170 4.510 4.340 -0.000 0.000 0.199 291 R C -0.595 175.373 176.300 -0.553 0.000 0.958 291 R CA 0.339 56.236 56.100 -0.338 0.000 1.047 291 R CB -0.034 29.976 30.300 -0.482 0.000 0.955 291 R HN 0.516 nan 8.270 nan 0.000 0.481 292 Y N 0.400 120.720 120.300 0.032 0.000 2.836 292 Y HA 0.227 4.777 4.550 -0.000 0.000 0.359 292 Y C -1.517 174.400 175.900 0.028 0.000 1.060 292 Y CA -2.709 55.410 58.100 0.032 0.000 1.161 292 Y CB 0.806 39.292 38.460 0.043 0.000 1.225 292 Y HN -0.024 nan 8.280 nan 0.000 0.621 293 P HA -0.233 nan 4.420 nan 0.000 0.217 293 P C 0.678 178.021 177.300 0.072 0.000 1.151 293 P CA 1.667 64.807 63.100 0.067 0.000 0.849 293 P CB 0.624 32.344 31.700 0.033 0.000 0.787 294 N N -0.486 118.263 118.700 0.080 0.000 2.270 294 N HA -0.081 4.659 4.740 -0.000 0.000 0.181 294 N C 1.782 177.320 175.510 0.046 0.000 1.016 294 N CA 0.449 53.533 53.050 0.057 0.000 0.870 294 N CB -1.145 37.374 38.487 0.055 0.000 0.979 294 N HN 0.109 nan 8.380 nan 0.000 0.431 295 L N 0.555 121.823 121.223 0.074 0.000 2.027 295 L HA -0.016 4.324 4.340 -0.000 0.000 0.206 295 L C 1.940 178.815 176.870 0.008 0.000 1.074 295 L CA 1.203 56.058 54.840 0.024 0.000 0.745 295 L CB -0.919 41.170 42.059 0.052 0.000 0.898 295 L HN 0.102 nan 8.230 nan 0.000 0.433 296 L N 0.057 121.309 121.223 0.048 0.000 2.013 296 L HA -0.273 4.067 4.340 -0.000 0.000 0.212 296 L C 2.129 179.008 176.870 0.015 0.000 1.073 296 L CA 2.247 57.102 54.840 0.025 0.000 0.753 296 L CB -1.182 40.901 42.059 0.041 0.000 0.890 296 L HN 0.479 nan 8.230 nan 0.000 0.432 297 N N -1.390 117.325 118.700 0.025 0.000 2.120 297 N HA -0.211 4.528 4.740 -0.000 0.000 0.188 297 N C 1.784 177.295 175.510 0.003 0.000 1.024 297 N CA 1.246 54.308 53.050 0.020 0.000 0.852 297 N CB -0.153 38.347 38.487 0.022 0.000 1.003 297 N HN 0.540 nan 8.380 nan 0.000 0.424 298 Q N 0.593 120.386 119.800 -0.011 0.000 2.124 298 Q HA -0.085 4.255 4.340 -0.000 0.000 0.202 298 Q C 2.100 178.076 176.000 -0.039 0.000 0.977 298 Q CA 0.915 56.699 55.803 -0.033 0.000 0.850 298 Q CB -0.007 28.700 28.738 -0.051 0.000 0.901 298 Q HN 0.449 nan 8.270 nan 0.000 0.429 299 L N 0.104 121.304 121.223 -0.038 0.000 2.072 299 L HA -0.169 4.171 4.340 -0.000 0.000 0.205 299 L C 2.262 179.135 176.870 0.005 0.000 1.079 299 L CA 0.731 55.559 54.840 -0.019 0.000 0.752 299 L CB -0.344 41.688 42.059 -0.045 0.000 0.906 299 L HN 0.258 nan 8.230 nan 0.000 0.436 300 L N -0.344 120.882 121.223 0.006 0.000 2.127 300 L HA -0.239 4.101 4.340 -0.000 0.000 0.211 300 L C 2.097 178.978 176.870 0.018 0.000 1.089 300 L CA 1.030 55.883 54.840 0.021 0.000 0.757 300 L CB -0.558 41.524 42.059 0.037 0.000 0.899 300 L HN 0.307 nan 8.230 nan 0.000 0.434 301 D N -0.148 120.255 120.400 0.006 0.000 2.224 301 D HA -0.100 4.540 4.640 -0.000 0.000 0.205 301 D C 2.365 178.663 176.300 -0.002 0.000 0.965 301 D CA 0.953 54.952 54.000 -0.001 0.000 0.852 301 D CB 0.084 40.875 40.800 -0.014 0.000 0.947 301 D HN 0.312 nan 8.370 nan 0.000 0.494 302 L N 0.393 121.613 121.223 -0.004 0.000 2.109 302 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 302 L C 2.553 179.471 176.870 0.080 0.000 1.086 302 L CA 0.626 55.470 54.840 0.007 0.000 0.760 302 L CB -0.283 41.787 42.059 0.018 0.000 0.910 302 L HN -0.001 nan 8.230 nan 0.000 0.437 303 Q N 0.130 119.965 119.800 0.058 0.000 2.103 303 Q HA -0.274 4.066 4.340 -0.000 0.000 0.213 303 Q C -0.336 175.697 176.000 0.054 0.000 1.008 303 Q CA 2.572 58.404 55.803 0.048 0.000 0.879 303 Q CB -0.978 27.773 28.738 0.023 0.000 0.946 303 Q HN 0.352 nan 8.270 nan 0.000 0.413 304 P HA -0.223 nan 4.420 nan 0.000 0.216 304 P C 1.351 178.691 177.300 0.066 0.000 1.167 304 P CA 2.568 65.697 63.100 0.048 0.000 0.914 304 P CB -0.076 31.649 31.700 0.043 0.000 0.793 305 S N -3.078 112.694 115.700 0.120 0.000 2.527 305 S HA -0.006 4.464 4.470 -0.000 0.000 0.225 305 S C 1.446 176.130 174.600 0.140 0.000 1.046 305 S CA 0.131 58.413 58.200 0.136 0.000 0.929 305 S CB -1.382 61.940 63.200 0.202 0.000 0.851 305 S HN 0.112 nan 8.310 nan 0.000 0.565 306 H N 2.283 121.383 119.070 0.050 0.000 2.682 306 H HA 0.517 5.073 4.556 -0.000 0.000 0.293 306 H C 0.543 175.929 175.328 0.097 0.000 1.080 306 H CA -0.081 56.017 56.048 0.084 0.000 1.189 306 H CB -0.748 29.077 29.762 0.104 0.000 1.311 306 H HN 0.343 nan 8.280 nan 0.000 0.599 307 S N 0.857 116.635 115.700 0.130 0.000 2.584 307 S HA 0.415 4.885 4.470 -0.000 0.000 0.270 307 S C 0.289 174.908 174.600 0.033 0.000 1.346 307 S CA 0.100 58.334 58.200 0.056 0.000 1.018 307 S CB 0.311 63.515 63.200 0.008 0.000 0.899 307 S HN 0.602 nan 8.310 nan 0.000 0.542 308 S N 2.306 117.972 115.700 -0.056 0.000 2.611 308 S HA 0.440 4.910 4.470 -0.000 0.000 0.270 308 S C -2.696 171.727 174.600 -0.295 0.000 1.131 308 S CA -0.883 57.254 58.200 -0.106 0.000 0.826 308 S CB 1.215 64.420 63.200 0.008 0.000 1.095 308 S HN 0.455 nan 8.310 nan 0.000 0.461 309 P HA -0.086 nan 4.420 nan 0.000 0.220 309 P C 1.049 178.055 177.300 -0.489 0.000 1.148 309 P CA 1.247 64.079 63.100 -0.445 0.000 0.803 309 P CB -0.305 31.145 31.700 -0.416 0.000 0.782 310 Y N -0.145 119.892 120.300 -0.437 0.000 2.181 310 Y HA -0.127 4.423 4.550 -0.000 0.000 0.288 310 Y C 2.839 178.127 175.900 -1.020 0.000 1.146 310 Y CA 0.275 57.945 58.100 -0.717 0.000 1.164 310 Y CB -1.027 36.776 38.460 -1.095 0.000 0.982 310 Y HN -0.134 nan 8.280 nan 0.000 0.515 311 L N -0.147 120.460 121.223 -1.027 0.000 2.027 311 L HA -0.217 4.123 4.340 -0.000 0.000 0.206 311 L C 2.097 178.763 176.870 -0.339 0.000 1.074 311 L CA 1.135 55.462 54.840 -0.856 0.000 0.745 311 L CB -0.325 41.473 42.059 -0.435 0.000 0.898 311 L HN 0.201 nan 8.230 nan 0.000 0.433 312 I N 0.582 120.974 120.570 -0.297 0.000 2.208 312 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 312 I C 2.856 178.834 176.117 -0.230 0.000 1.097 312 I CA 1.549 62.709 61.300 -0.232 0.000 1.363 312 I CB -1.936 35.892 38.000 -0.286 0.000 1.051 312 I HN 0.331 nan 8.210 nan 0.000 0.413 313 A N 0.309 122.977 122.820 -0.253 0.000 1.930 313 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 313 A C 2.337 179.897 177.584 -0.039 0.000 1.175 313 A CA 1.109 53.051 52.037 -0.159 0.000 0.627 313 A CB -0.997 18.011 19.000 0.014 0.000 0.815 313 A HN 0.354 nan 8.150 nan 0.000 0.443 314 F N 0.462 120.321 119.950 -0.151 0.000 2.102 314 F HA -0.160 4.367 4.527 -0.000 0.000 0.298 314 F C 2.038 177.767 175.800 -0.119 0.000 1.105 314 F CA 1.740 59.699 58.000 -0.067 0.000 1.239 314 F CB -0.144 38.856 39.000 0.001 0.000 0.991 314 F HN 0.140 nan 8.300 nan 0.000 0.474 315 L N -0.703 120.573 121.223 0.089 0.000 2.012 315 L HA -0.276 4.064 4.340 -0.000 0.000 0.210 315 L C 2.322 179.028 176.870 -0.273 0.000 1.073 315 L CA 1.137 55.876 54.840 -0.168 0.000 0.748 315 L CB -1.025 40.940 42.059 -0.157 0.000 0.891 315 L HN 0.019 nan 8.230 nan 0.000 0.431 316 V N -0.175 119.690 119.914 -0.083 0.000 2.287 316 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 316 V C 2.155 178.255 176.094 0.009 0.000 1.053 316 V CA 2.068 64.384 62.300 0.026 0.000 1.027 316 V CB -0.567 31.251 31.823 -0.009 0.000 0.646 316 V HN 0.458 nan 8.190 nan 0.000 0.447 317 D N -0.241 120.125 120.400 -0.056 0.000 2.144 317 D HA -0.105 4.535 4.640 -0.000 0.000 0.199 317 D C 2.078 178.316 176.300 -0.103 0.000 0.984 317 D CA 1.241 55.187 54.000 -0.090 0.000 0.834 317 D CB -0.119 40.561 40.800 -0.201 0.000 0.955 317 D HN 0.416 nan 8.370 nan 0.000 0.465 318 I N -0.070 120.415 120.570 -0.141 0.000 2.202 318 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 318 I C 2.227 178.312 176.117 -0.052 0.000 1.091 318 I CA 0.988 62.227 61.300 -0.103 0.000 1.368 318 I CB -0.373 37.549 38.000 -0.130 0.000 1.058 318 I HN 0.042 nan 8.210 nan 0.000 0.410 319 Y N 0.773 121.080 120.300 0.011 0.000 2.165 319 Y HA -0.316 4.234 4.550 -0.000 0.000 0.286 319 Y C 2.725 178.594 175.900 -0.052 0.000 1.155 319 Y CA 1.342 59.430 58.100 -0.019 0.000 1.164 319 Y CB -0.224 38.223 38.460 -0.022 0.000 0.978 319 Y HN 0.246 nan 8.280 nan 0.000 0.513 320 E N 0.574 120.839 120.200 0.109 0.000 2.110 320 E HA -0.271 4.079 4.350 -0.000 0.000 0.193 320 E C 1.617 178.219 176.600 0.003 0.000 0.988 320 E CA 1.516 57.941 56.400 0.042 0.000 0.804 320 E CB -0.124 29.611 29.700 0.059 0.000 0.745 320 E HN 0.381 nan 8.360 nan 0.000 0.458 321 D N -0.377 120.030 120.400 0.011 0.000 2.144 321 D HA -0.151 4.488 4.640 -0.000 0.000 0.199 321 D C 1.984 178.283 176.300 -0.002 0.000 0.984 321 D CA 1.179 55.182 54.000 0.005 0.000 0.834 321 D CB 0.054 40.859 40.800 0.008 0.000 0.955 321 D HN 0.223 nan 8.370 nan 0.000 0.465 322 M N -0.510 119.097 119.600 0.011 0.000 2.067 322 M HA -0.116 4.364 4.480 -0.000 0.000 0.260 322 M C 2.265 178.529 176.300 -0.062 0.000 1.069 322 M CA 1.103 56.404 55.300 0.003 0.000 1.117 322 M CB -0.296 32.339 32.600 0.058 0.000 1.334 322 M HN 0.087 nan 8.290 nan 0.000 0.407 323 L N -0.392 120.745 121.223 -0.143 0.000 2.129 323 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 323 L C 2.248 178.963 176.870 -0.258 0.000 1.087 323 L CA 1.123 55.753 54.840 -0.350 0.000 0.757 323 L CB -0.695 40.884 42.059 -0.801 0.000 0.896 323 L HN 0.317 nan 8.230 nan 0.000 0.434 324 E N 0.270 120.403 120.200 -0.112 0.000 2.274 324 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 324 E C 0.671 177.275 176.600 0.006 0.000 0.996 324 E CA 0.586 56.992 56.400 0.010 0.000 0.840 324 E CB 0.214 29.933 29.700 0.032 0.000 0.772 324 E HN 0.352 nan 8.360 nan 0.000 0.491 325 N N 0.845 119.535 118.700 -0.016 0.000 2.761 325 N HA 0.048 4.788 4.740 -0.000 0.000 0.317 325 N C -0.724 174.777 175.510 -0.014 0.000 1.546 325 N CA 0.686 53.731 53.050 -0.009 0.000 1.015 325 N CB 0.639 39.120 38.487 -0.009 0.000 1.343 325 N HN 0.192 nan 8.380 nan 0.000 0.504 326 Q N -0.491 119.302 119.800 -0.013 0.000 2.398 326 Q HA -0.217 4.123 4.340 -0.000 0.000 0.367 326 Q C 0.911 176.901 176.000 -0.018 0.000 1.337 326 Q CA 1.110 56.906 55.803 -0.012 0.000 1.130 326 Q CB -2.909 25.829 28.738 -0.001 0.000 1.320 326 Q HN 0.725 nan 8.270 nan 0.000 0.352 327 C N -1.409 117.874 119.300 -0.028 0.000 2.640 327 C HA 0.821 5.281 4.460 -0.000 0.000 0.330 327 C C 0.847 175.825 174.990 -0.020 0.000 1.416 327 C CA -0.182 58.824 59.018 -0.021 0.000 2.396 327 C CB 0.537 28.267 27.740 -0.018 0.000 2.330 327 C HN 1.340 nan 8.230 nan 0.000 0.704 328 D N 0.537 120.928 120.400 -0.015 0.000 2.256 328 D HA 0.393 5.033 4.640 -0.000 0.000 0.250 328 D C 0.406 176.693 176.300 -0.022 0.000 1.093 328 D CA -0.249 53.742 54.000 -0.015 0.000 0.882 328 D CB 0.101 40.895 40.800 -0.010 0.000 1.185 328 D HN 0.865 nan 8.370 nan 0.000 0.437 329 N N 0.226 118.911 118.700 -0.025 0.000 2.815 329 N HA -0.175 4.565 4.740 -0.000 0.000 0.248 329 N C 1.283 176.765 175.510 -0.048 0.000 1.110 329 N CA 0.858 53.888 53.050 -0.034 0.000 0.699 329 N CB -0.686 37.779 38.487 -0.037 0.000 1.040 329 N HN 0.794 nan 8.380 nan 0.000 0.555 330 K N 0.930 121.304 120.400 -0.043 0.000 2.015 330 K HA -0.305 4.015 4.320 -0.000 0.000 0.220 330 K C 2.034 178.599 176.600 -0.059 0.000 1.055 330 K CA 2.796 59.050 56.287 -0.055 0.000 0.951 330 K CB -0.098 32.381 32.500 -0.036 0.000 0.725 330 K HN 0.487 nan 8.250 nan 0.000 0.449 331 E N 0.881 121.058 120.200 -0.039 0.000 2.160 331 E HA -0.264 4.086 4.350 -0.000 0.000 0.195 331 E C 1.573 178.137 176.600 -0.060 0.000 0.991 331 E CA 2.033 58.411 56.400 -0.037 0.000 0.810 331 E CB -0.891 28.794 29.700 -0.024 0.000 0.742 331 E HN 0.701 nan 8.360 nan 0.000 0.466 332 D N -0.801 119.557 120.400 -0.070 0.000 2.149 332 D HA -0.080 4.560 4.640 -0.000 0.000 0.201 332 D C 1.840 178.049 176.300 -0.152 0.000 0.972 332 D CA 0.973 54.917 54.000 -0.093 0.000 0.835 332 D CB 0.030 40.784 40.800 -0.078 0.000 0.966 332 D HN 0.332 nan 8.370 nan 0.000 0.476 333 I N 0.684 121.156 120.570 -0.163 0.000 2.179 333 I HA -0.162 4.008 4.170 -0.000 0.000 0.242 333 I C 2.354 178.313 176.117 -0.264 0.000 1.088 333 I CA 0.658 61.802 61.300 -0.260 0.000 1.357 333 I CB -1.172 36.731 38.000 -0.162 0.000 1.051 333 I HN 0.248 nan 8.210 nan 0.000 0.409 334 L N 1.609 122.742 121.223 -0.150 0.000 2.081 334 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 334 L C 2.089 178.900 176.870 -0.098 0.000 1.080 334 L CA 1.921 56.706 54.840 -0.092 0.000 0.754 334 L CB -0.903 41.138 42.059 -0.030 0.000 0.893 334 L HN 0.253 nan 8.230 nan 0.000 0.433 335 N N -0.840 117.791 118.700 -0.115 0.000 2.270 335 N HA -0.139 4.601 4.740 -0.000 0.000 0.181 335 N C 1.799 177.224 175.510 -0.141 0.000 1.016 335 N CA 1.240 54.229 53.050 -0.102 0.000 0.870 335 N CB -0.069 38.367 38.487 -0.085 0.000 0.979 335 N HN 0.310 nan 8.380 nan 0.000 0.431 336 K N 1.051 121.300 120.400 -0.252 0.000 2.097 336 K HA 0.065 4.384 4.320 -0.000 0.000 0.206 336 K C 2.247 178.711 176.600 -0.227 0.000 1.049 336 K CA 0.865 56.949 56.287 -0.339 0.000 0.933 336 K CB -0.785 31.262 32.500 -0.755 0.000 0.717 336 K HN 0.377 nan 8.250 nan 0.000 0.442 337 A N 1.264 123.962 122.820 -0.202 0.000 1.841 337 A HA -0.032 4.287 4.320 -0.000 0.000 0.214 337 A C 2.310 179.892 177.584 -0.003 0.000 1.195 337 A CA 1.657 53.707 52.037 0.021 0.000 0.611 337 A CB -0.715 18.315 19.000 0.049 0.000 0.835 337 A HN 0.342 nan 8.150 nan 0.000 0.443 338 L N -0.572 120.634 121.223 -0.028 0.000 2.043 338 L HA -0.264 4.075 4.340 -0.000 0.000 0.212 338 L C 3.140 179.991 176.870 -0.031 0.000 1.075 338 L CA 1.970 56.797 54.840 -0.022 0.000 0.752 338 L CB -1.150 40.895 42.059 -0.025 0.000 0.891 338 L HN 0.657 nan 8.230 nan 0.000 0.432 339 E N 0.736 120.910 120.200 -0.045 0.000 2.085 339 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 339 E C 2.056 178.626 176.600 -0.050 0.000 0.994 339 E CA 1.681 58.054 56.400 -0.044 0.000 0.801 339 E CB -0.852 28.818 29.700 -0.050 0.000 0.743 339 E HN 0.540 nan 8.360 nan 0.000 0.453 340 L N -0.316 120.879 121.223 -0.047 0.000 2.056 340 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 340 L C 2.908 179.675 176.870 -0.171 0.000 1.078 340 L CA 1.157 55.944 54.840 -0.088 0.000 0.749 340 L CB -0.448 41.586 42.059 -0.042 0.000 0.901 340 L HN 0.448 nan 8.230 nan 0.000 0.433 341 C N -0.051 119.174 119.300 -0.125 0.000 2.401 341 C HA -0.197 4.263 4.460 -0.000 0.000 0.276 341 C C 2.803 177.745 174.990 -0.079 0.000 1.233 341 C CA 1.140 60.089 59.018 -0.116 0.000 1.753 341 C CB -0.624 27.132 27.740 0.025 0.000 2.029 341 C HN 0.509 nan 8.230 nan 0.000 0.478 342 E N 0.835 121.008 120.200 -0.045 0.000 2.106 342 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 342 E C 1.852 178.422 176.600 -0.050 0.000 0.984 342 E CA 1.091 57.479 56.400 -0.020 0.000 0.806 342 E CB -0.366 29.325 29.700 -0.015 0.000 0.750 342 E HN 0.613 nan 8.360 nan 0.000 0.458 343 I N -0.047 120.469 120.570 -0.091 0.000 2.315 343 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 343 I C 2.158 178.189 176.117 -0.142 0.000 1.117 343 I CA 0.720 61.959 61.300 -0.101 0.000 1.404 343 I CB -0.223 37.712 38.000 -0.109 0.000 1.071 343 I HN 0.151 nan 8.210 nan 0.000 0.419 344 L N 0.553 121.622 121.223 -0.257 0.000 2.005 344 L HA -0.189 4.151 4.340 -0.000 0.000 0.207 344 L C 2.888 179.694 176.870 -0.107 0.000 1.072 344 L CA 1.504 56.116 54.840 -0.380 0.000 0.744 344 L CB -0.671 40.740 42.059 -1.080 0.000 0.895 344 L HN 0.214 nan 8.230 nan 0.000 0.433 345 A N -0.182 122.648 122.820 0.016 0.000 1.902 345 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 345 A C 2.469 180.105 177.584 0.086 0.000 1.181 345 A CA 2.069 54.206 52.037 0.166 0.000 0.623 345 A CB -0.418 18.689 19.000 0.178 0.000 0.818 345 A HN 0.262 nan 8.150 nan 0.000 0.443 346 K N -0.874 119.545 120.400 0.031 0.000 2.243 346 K HA 0.018 4.338 4.320 -0.000 0.000 0.201 346 K C 1.565 178.167 176.600 0.004 0.000 1.051 346 K CA 1.496 57.793 56.287 0.017 0.000 0.970 346 K CB -0.193 32.309 32.500 0.002 0.000 0.755 346 K HN 0.994 nan 8.250 nan 0.000 0.465 347 E N -2.102 118.090 120.200 -0.013 0.000 2.640 347 E HA 0.174 4.524 4.350 -0.000 0.000 0.197 347 E C 1.540 178.118 176.600 -0.036 0.000 0.925 347 E CA -0.347 56.040 56.400 -0.021 0.000 1.604 347 E CB 0.149 29.832 29.700 -0.029 0.000 1.769 347 E HN -0.042 nan 8.360 nan 0.000 0.965 348 K N 0.578 120.940 120.400 -0.063 0.000 2.128 348 K HA 0.040 4.360 4.320 -0.000 0.000 0.202 348 K C 0.182 176.746 176.600 -0.061 0.000 1.050 348 K CA 1.136 57.369 56.287 -0.089 0.000 0.966 348 K CB 0.237 32.644 32.500 -0.154 0.000 0.759 348 K HN 0.020 nan 8.250 nan 0.000 0.454 349 D N 0.736 121.130 120.400 -0.010 0.000 2.879 349 D HA 0.035 4.675 4.640 -0.000 0.000 0.351 349 D C 0.798 177.214 176.300 0.193 0.000 1.239 349 D CA -0.010 54.057 54.000 0.112 0.000 0.771 349 D CB 0.384 41.336 40.800 0.254 0.000 1.176 349 D HN 0.090 nan 8.370 nan 0.000 0.496 350 T N -1.464 113.154 114.554 0.108 0.000 2.737 350 T HA -0.240 4.110 4.350 -0.000 0.000 0.269 350 T C 2.095 176.862 174.700 0.112 0.000 1.040 350 T CA 0.731 62.895 62.100 0.106 0.000 1.142 350 T CB -0.354 68.548 68.868 0.057 0.000 0.861 350 T HN 0.417 nan 8.240 nan 0.000 0.456 351 I N 0.473 121.099 120.570 0.093 0.000 2.423 351 I HA -0.102 4.068 4.170 -0.000 0.000 0.254 351 I C 2.276 178.436 176.117 0.070 0.000 1.151 351 I CA 1.220 62.560 61.300 0.067 0.000 1.421 351 I CB -0.044 37.986 38.000 0.049 0.000 1.079 351 I HN 0.154 nan 8.210 nan 0.000 0.431 352 R N 0.195 120.770 120.500 0.126 0.000 2.552 352 R HA 0.030 4.370 4.340 -0.000 0.000 0.314 352 R C 1.790 178.191 176.300 0.168 0.000 1.041 352 R CA -0.143 56.006 56.100 0.082 0.000 1.076 352 R CB 0.156 30.450 30.300 -0.010 0.000 1.290 352 R HN 0.273 nan 8.270 nan 0.000 0.563 353 K N 1.788 122.306 120.400 0.197 0.000 2.052 353 K HA -0.274 4.045 4.320 -0.000 0.000 0.215 353 K C 0.972 177.672 176.600 0.167 0.000 1.053 353 K CA 2.088 58.497 56.287 0.203 0.000 0.934 353 K CB 0.077 32.652 32.500 0.125 0.000 0.717 353 K HN 0.242 nan 8.250 nan 0.000 0.450 354 E N -0.858 119.407 120.200 0.107 0.000 2.150 354 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 354 E C 1.965 178.628 176.600 0.105 0.000 0.985 354 E CA 1.172 57.625 56.400 0.087 0.000 0.814 354 E CB -0.230 29.496 29.700 0.044 0.000 0.752 354 E HN 0.460 nan 8.360 nan 0.000 0.466 355 Y N 0.097 120.360 120.300 -0.063 0.000 2.133 355 Y HA -0.219 4.331 4.550 -0.000 0.000 0.287 355 Y C 1.692 177.551 175.900 -0.069 0.000 1.134 355 Y CA 1.509 59.529 58.100 -0.132 0.000 1.133 355 Y CB -0.573 37.650 38.460 -0.395 0.000 0.987 355 Y HN 0.036 nan 8.280 nan 0.000 0.502 356 W N 0.550 121.841 121.300 -0.014 0.000 2.358 356 W HA -0.153 4.507 4.660 -0.000 0.000 0.303 356 W C 2.580 179.032 176.519 -0.112 0.000 1.208 356 W CA 1.295 58.567 57.345 -0.122 0.000 1.274 356 W CB -0.272 29.190 29.460 0.003 0.000 1.138 356 W HN -0.112 nan 8.180 nan 0.000 0.515 357 R N -0.852 119.755 120.500 0.178 0.000 2.115 357 R HA -0.201 4.139 4.340 -0.000 0.000 0.230 357 R C 2.091 178.427 176.300 0.060 0.000 1.111 357 R CA 1.678 57.841 56.100 0.106 0.000 0.976 357 R CB -0.834 29.526 30.300 0.100 0.000 0.870 357 R HN 0.308 nan 8.270 nan 0.000 0.445 358 Y N 0.976 121.222 120.300 -0.088 0.000 2.242 358 Y HA -0.146 4.404 4.550 -0.000 0.000 0.291 358 Y C 1.789 177.594 175.900 -0.159 0.000 1.137 358 Y CA 1.100 59.127 58.100 -0.122 0.000 1.181 358 Y CB -0.007 38.365 38.460 -0.146 0.000 0.989 358 Y HN -0.108 nan 8.280 nan 0.000 0.527 359 I N 0.588 120.884 120.570 -0.457 0.000 2.252 359 I HA -0.155 4.015 4.170 -0.000 0.000 0.245 359 I C 2.655 178.635 176.117 -0.228 0.000 1.102 359 I CA 1.433 62.450 61.300 -0.472 0.000 1.385 359 I CB -1.919 35.909 38.000 -0.285 0.000 1.064 359 I HN 0.421 nan 8.210 nan 0.000 0.414 360 G N 0.889 109.634 108.800 -0.092 0.000 2.459 360 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 360 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 360 G C 1.877 176.732 174.900 -0.075 0.000 1.183 360 G CA 0.447 45.522 45.100 -0.042 0.000 0.776 360 G HN 0.284 nan 8.290 nan 0.000 0.552 361 R N 0.307 120.754 120.500 -0.089 0.000 2.103 361 R HA -0.103 4.237 4.340 -0.000 0.000 0.242 361 R C 3.021 179.245 176.300 -0.127 0.000 1.142 361 R CA 1.641 57.693 56.100 -0.081 0.000 0.960 361 R CB -0.483 29.788 30.300 -0.049 0.000 0.858 361 R HN 0.356 nan 8.270 nan 0.000 0.439 362 S N 1.126 116.687 115.700 -0.233 0.000 2.382 362 S HA -0.101 4.369 4.470 -0.000 0.000 0.228 362 S C 1.999 176.500 174.600 -0.167 0.000 1.027 362 S CA 1.029 59.081 58.200 -0.247 0.000 0.991 362 S CB -0.172 62.781 63.200 -0.411 0.000 0.823 362 S HN 0.228 nan 8.310 nan 0.000 0.469 363 L N 1.182 122.341 121.223 -0.106 0.000 2.027 363 L HA -0.152 4.188 4.340 -0.000 0.000 0.206 363 L C 3.033 179.899 176.870 -0.007 0.000 1.074 363 L CA 1.120 55.959 54.840 -0.002 0.000 0.745 363 L CB -0.909 41.188 42.059 0.064 0.000 0.898 363 L HN 0.269 nan 8.230 nan 0.000 0.433 364 Q N -0.162 119.623 119.800 -0.025 0.000 2.061 364 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 364 Q C 2.483 178.451 176.000 -0.052 0.000 0.984 364 Q CA 1.729 57.520 55.803 -0.020 0.000 0.846 364 Q CB -0.742 27.982 28.738 -0.023 0.000 0.902 364 Q HN 0.837 nan 8.270 nan 0.000 0.421 365 S N -0.513 115.138 115.700 -0.081 0.000 2.555 365 S HA -0.017 4.453 4.470 -0.000 0.000 0.230 365 S C 1.583 176.096 174.600 -0.145 0.000 0.978 365 S CA 1.305 59.451 58.200 -0.090 0.000 0.934 365 S CB -0.018 63.135 63.200 -0.078 0.000 0.766 365 S HN 0.284 nan 8.310 nan 0.000 0.533 366 K N 1.017 121.268 120.400 -0.248 0.000 2.370 366 K HA 0.223 4.543 4.320 -0.000 0.000 0.194 366 K C -0.525 175.711 176.600 -0.606 0.000 1.070 366 K CA 0.342 56.351 56.287 -0.462 0.000 0.998 366 K CB 0.214 32.324 32.500 -0.651 0.000 0.911 366 K HN 0.620 nan 8.250 nan 0.000 0.533 367 H N -0.707 118.347 119.070 -0.026 0.000 2.607 367 H HA 0.521 5.077 4.556 -0.000 0.000 0.248 367 H C -1.186 174.128 175.328 -0.023 0.000 1.355 367 H CA -0.547 55.488 56.048 -0.022 0.000 1.524 367 H CB 1.219 30.968 29.762 -0.021 0.000 1.563 367 H HN -0.063 nan 8.280 nan 0.000 0.509 368 S N 0.000 115.732 115.700 0.053 0.000 2.498 368 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 368 S CA 0.000 58.216 58.200 0.026 0.000 1.107 368 S CB 0.000 63.205 63.200 0.008 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517