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 1n4r_1_A DATA FIRST_RESID 55 DATA SEQUENCE FLSLDSPTYV LYRDRAEWAD IDPVPQNDGP SPVVQIIYSE KFRDVYDYFR DATA SEQUENCE AVLQRDERSE RAFKLTRDAI ELNAANYTVW HFRRVLLRSL QKDLQEEMNY DATA SEQUENCE IIAIIEEQPK NYQVWHHRRV LVEWLKDPSQ ELEFIADILN QDAKNYHAWQ DATA SEQUENCE HRQWVIQEFR LWDNELQYVD QLLKEDVRNN SVWNQRHFVI SNTTGYSDRA DATA SEQUENCE VLEREVQYTL EMIKLVPHNE SAWNYLKGIL QDRGLSRYPN LLNQLLDLQP DATA SEQUENCE SHSSPYLIAF LVDIYEDMLE NQCDNKEDIL NKALELCEIL AKEKDTIRKE DATA SEQUENCE YWRYIGRSLQ SKHS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 55 F HA 0.000 nan 4.527 nan 0.000 0.279 55 F C 0.000 175.806 175.800 0.010 0.000 0.967 55 F CA 0.000 58.002 58.000 0.004 0.000 1.383 55 F CB 0.000 39.001 39.000 0.002 0.000 1.145 56 L N 2.234 123.600 121.223 0.239 0.000 2.363 56 L HA 0.441 4.781 4.340 -0.000 0.000 0.286 56 L C 0.507 177.492 176.870 0.193 0.000 1.106 56 L CA 0.065 54.982 54.840 0.128 0.000 0.859 56 L CB 0.057 42.117 42.059 0.001 0.000 1.223 56 L HN 0.312 nan 8.230 nan 0.000 0.446 57 S N 3.665 119.463 115.700 0.162 0.000 2.566 57 S HA 0.055 4.525 4.470 -0.000 0.000 0.280 57 S C 1.408 176.092 174.600 0.141 0.000 1.343 57 S CA -0.196 58.079 58.200 0.124 0.000 1.036 57 S CB 0.428 63.670 63.200 0.070 0.000 0.866 57 S HN 0.718 nan 8.310 nan 0.000 0.526 58 L N 1.946 123.138 121.223 -0.053 0.000 2.376 58 L HA 0.013 4.353 4.340 -0.000 0.000 0.219 58 L C 0.988 177.620 176.870 -0.396 0.000 1.133 58 L CA 1.088 55.671 54.840 -0.428 0.000 0.816 58 L CB -0.279 41.578 42.059 -0.336 0.000 0.933 58 L HN 0.785 nan 8.230 nan 0.000 0.449 59 D N -3.299 117.014 120.400 -0.144 0.000 2.479 59 D HA 0.016 4.655 4.640 -0.000 0.000 0.218 59 D C 0.716 177.011 176.300 -0.008 0.000 1.177 59 D CA -0.166 53.783 54.000 -0.086 0.000 0.830 59 D CB 0.099 40.866 40.800 -0.056 0.000 1.014 59 D HN -0.112 nan 8.370 nan 0.000 0.503 60 S N 0.902 116.628 115.700 0.044 0.000 2.562 60 S HA 0.160 4.630 4.470 -0.000 0.000 0.281 60 S C -1.357 173.292 174.600 0.081 0.000 1.333 60 S CA -1.001 57.242 58.200 0.072 0.000 1.052 60 S CB 1.094 64.355 63.200 0.102 0.000 0.884 60 S HN -0.142 nan 8.310 nan 0.000 0.506 61 P HA -0.050 nan 4.420 nan 0.000 0.219 61 P C 0.916 178.247 177.300 0.052 0.000 1.146 61 P CA 1.163 64.289 63.100 0.043 0.000 0.808 61 P CB -0.112 31.603 31.700 0.025 0.000 0.779 62 T N -5.759 108.824 114.554 0.048 0.000 3.206 62 T HA 0.086 4.436 4.350 -0.000 0.000 0.253 62 T C 0.215 174.927 174.700 0.019 0.000 1.042 62 T CA -0.604 61.508 62.100 0.021 0.000 0.931 62 T CB -1.209 67.651 68.868 -0.012 0.000 1.029 62 T HN -0.027 nan 8.240 nan 0.000 0.564 63 Y N 1.913 122.190 120.300 -0.039 0.000 2.597 63 Y HA 0.405 4.955 4.550 -0.000 0.000 0.336 63 Y C -0.523 175.338 175.900 -0.066 0.000 1.216 63 Y CA -0.280 57.787 58.100 -0.054 0.000 1.463 63 Y CB 0.512 38.951 38.460 -0.035 0.000 1.303 63 Y HN 0.057 nan 8.280 nan 0.000 0.576 64 V N 7.584 126.997 119.914 -0.835 0.000 2.588 64 V HA 0.251 4.371 4.120 -0.000 0.000 0.304 64 V C -0.241 175.408 176.094 -0.743 0.000 1.042 64 V CA -1.299 60.671 62.300 -0.550 0.000 0.877 64 V CB 1.676 33.273 31.823 -0.377 0.000 0.996 64 V HN 0.712 nan 8.190 nan 0.000 0.425 65 L N 3.314 124.362 121.223 -0.290 0.000 2.499 65 L HA 0.092 4.432 4.340 -0.000 0.000 0.281 65 L C 1.138 177.832 176.870 -0.293 0.000 1.234 65 L CA 0.296 55.059 54.840 -0.127 0.000 0.839 65 L CB 0.130 42.209 42.059 0.032 0.000 1.104 65 L HN 0.698 nan 8.230 nan 0.000 0.500 66 Y N 1.082 121.117 120.300 -0.441 0.000 2.274 66 Y HA -0.226 4.324 4.550 -0.000 0.000 0.290 66 Y C 2.480 177.979 175.900 -0.669 0.000 1.145 66 Y CA 1.335 58.962 58.100 -0.789 0.000 1.203 66 Y CB -0.207 37.404 38.460 -1.416 0.000 0.984 66 Y HN 0.567 nan 8.280 nan 0.000 0.533 67 R N -0.093 120.286 120.500 -0.202 0.000 2.241 67 R HA -0.106 4.234 4.340 -0.000 0.000 0.224 67 R C 0.258 176.570 176.300 0.020 0.000 1.101 67 R CA 1.844 57.977 56.100 0.054 0.000 0.995 67 R CB -0.241 30.167 30.300 0.180 0.000 0.870 67 R HN 0.174 nan 8.270 nan 0.000 0.463 68 D N 0.483 120.848 120.400 -0.059 0.000 2.402 68 D HA 0.106 4.746 4.640 -0.000 0.000 0.216 68 D C -0.300 175.954 176.300 -0.077 0.000 1.128 68 D CA 0.029 53.999 54.000 -0.050 0.000 0.833 68 D CB 0.407 41.172 40.800 -0.059 0.000 0.971 68 D HN 0.216 nan 8.370 nan 0.000 0.503 69 R N 0.395 120.844 120.500 -0.086 0.000 2.346 69 R HA 0.542 4.882 4.340 -0.000 0.000 0.311 69 R C 0.953 177.277 176.300 0.041 0.000 0.983 69 R CA -0.362 55.708 56.100 -0.050 0.000 0.880 69 R CB 1.719 31.985 30.300 -0.058 0.000 1.100 69 R HN -0.133 nan 8.270 nan 0.000 0.453 70 A N 3.235 126.056 122.820 0.002 0.000 1.908 70 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 70 A C 1.428 179.009 177.584 -0.005 0.000 1.181 70 A CA 1.478 53.516 52.037 0.002 0.000 0.627 70 A CB -0.211 18.774 19.000 -0.025 0.000 0.818 70 A HN 0.786 nan 8.150 nan 0.000 0.445 71 E N -1.475 118.696 120.200 -0.048 0.000 2.401 71 E HA -0.183 4.166 4.350 -0.000 0.000 0.199 71 E C 0.801 177.228 176.600 -0.289 0.000 1.023 71 E CA 1.001 57.290 56.400 -0.185 0.000 0.859 71 E CB -0.335 29.198 29.700 -0.279 0.000 0.780 71 E HN 0.906 nan 8.360 nan 0.000 0.523 72 W N -0.411 120.880 121.300 -0.016 0.000 3.005 72 W HA 0.523 5.183 4.660 -0.000 0.000 0.374 72 W C 1.676 178.257 176.519 0.103 0.000 1.076 72 W CA -0.076 57.298 57.345 0.048 0.000 1.794 72 W CB 0.255 29.697 29.460 -0.030 0.000 1.113 72 W HN 0.052 nan 8.180 nan 0.000 0.584 73 A N 1.010 123.954 122.820 0.206 0.000 2.019 73 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 73 A C 1.795 179.469 177.584 0.150 0.000 1.164 73 A CA 2.145 54.280 52.037 0.164 0.000 0.644 73 A CB -0.535 18.517 19.000 0.087 0.000 0.805 73 A HN 0.341 nan 8.150 nan 0.000 0.449 74 D N -1.024 119.450 120.400 0.124 0.000 2.355 74 D HA 0.026 4.666 4.640 -0.000 0.000 0.218 74 D C 0.377 176.753 176.300 0.127 0.000 1.004 74 D CA 0.118 54.174 54.000 0.092 0.000 0.880 74 D CB -0.129 40.696 40.800 0.041 0.000 0.911 74 D HN 0.261 nan 8.370 nan 0.000 0.528 75 I N 1.623 122.330 120.570 0.229 0.000 2.392 75 I HA 0.196 4.366 4.170 -0.000 0.000 0.295 75 I C -0.170 176.038 176.117 0.153 0.000 0.985 75 I CA -0.684 60.756 61.300 0.234 0.000 1.221 75 I CB 1.600 39.867 38.000 0.445 0.000 1.366 75 I HN -0.186 nan 8.210 nan 0.000 0.467 76 D N 8.231 128.647 120.400 0.026 0.000 2.359 76 D HA 0.259 4.899 4.640 -0.000 0.000 0.230 76 D C -2.074 174.102 176.300 -0.207 0.000 1.118 76 D CA -0.971 52.994 54.000 -0.057 0.000 0.844 76 D CB 1.449 42.229 40.800 -0.032 0.000 1.059 76 D HN 0.248 nan 8.370 nan 0.000 0.493 77 P HA -0.010 nan 4.420 nan 0.000 0.266 77 P C -0.327 176.803 177.300 -0.284 0.000 1.195 77 P CA -0.233 62.510 63.100 -0.595 0.000 0.768 77 P CB 1.034 32.277 31.700 -0.763 0.000 0.838 78 V N 5.859 125.629 119.914 -0.240 0.000 2.328 78 V HA 0.285 4.405 4.120 -0.000 0.000 0.278 78 V C -1.666 174.372 176.094 -0.093 0.000 1.021 78 V CA -1.789 60.430 62.300 -0.135 0.000 0.838 78 V CB 1.195 32.946 31.823 -0.119 0.000 0.999 78 V HN 0.605 nan 8.190 nan 0.000 0.447 79 P HA 0.242 nan 4.420 nan 0.000 0.279 79 P C -1.099 176.196 177.300 -0.009 0.000 1.252 79 P CA -0.616 62.470 63.100 -0.024 0.000 0.811 79 P CB 1.254 32.946 31.700 -0.014 0.000 1.035 80 Q N 2.173 121.979 119.800 0.009 0.000 2.243 80 Q HA 0.310 4.649 4.340 -0.000 0.000 0.252 80 Q C -1.016 174.995 176.000 0.018 0.000 0.909 80 Q CA -0.541 55.271 55.803 0.014 0.000 0.922 80 Q CB 0.321 29.072 28.738 0.023 0.000 1.215 80 Q HN 0.437 nan 8.270 nan 0.000 0.427 81 N N 1.325 120.032 118.700 0.012 0.000 2.410 81 N HA 0.267 5.007 4.740 -0.000 0.000 0.287 81 N C -1.647 173.869 175.510 0.010 0.000 1.044 81 N CA -0.777 52.280 53.050 0.011 0.000 0.881 81 N CB 1.836 40.326 38.487 0.006 0.000 1.405 81 N HN 0.463 nan 8.380 nan 0.000 0.490 82 D N 1.318 121.725 120.400 0.010 0.000 2.427 82 D HA 0.301 4.941 4.640 -0.000 0.000 0.224 82 D C 0.835 177.138 176.300 0.004 0.000 1.157 82 D CA 0.287 54.291 54.000 0.007 0.000 0.828 82 D CB 0.130 40.933 40.800 0.006 0.000 0.974 82 D HN 0.888 nan 8.370 nan 0.000 0.498 83 G N 1.948 110.751 108.800 0.004 0.000 2.796 83 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.226 83 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.226 83 G C -1.173 173.728 174.900 0.000 0.000 1.381 83 G CA -0.466 44.636 45.100 0.002 0.000 0.867 83 G HN 0.100 nan 8.290 nan 0.000 0.552 84 P HA -0.034 nan 4.420 nan 0.000 0.216 84 P C 0.786 178.084 177.300 -0.003 0.000 1.157 84 P CA 1.906 65.005 63.100 -0.001 0.000 0.880 84 P CB -0.059 31.640 31.700 -0.001 0.000 0.791 85 S N 1.493 117.191 115.700 -0.004 0.000 2.622 85 S HA 0.351 4.821 4.470 -0.000 0.000 0.283 85 S C -2.284 172.312 174.600 -0.007 0.000 1.197 85 S CA -0.930 57.266 58.200 -0.006 0.000 1.146 85 S CB 1.170 64.367 63.200 -0.006 0.000 1.007 85 S HN 0.186 nan 8.310 nan 0.000 0.478 86 P HA 0.335 nan 4.420 nan 0.000 0.275 86 P C -0.790 176.501 177.300 -0.016 0.000 1.227 86 P CA -0.338 62.755 63.100 -0.011 0.000 0.781 86 P CB 0.874 32.566 31.700 -0.013 0.000 0.906 87 V N 3.015 122.920 119.914 -0.015 0.000 2.667 87 V HA 0.156 4.276 4.120 -0.000 0.000 0.308 87 V C 0.939 177.019 176.094 -0.024 0.000 1.048 87 V CA -0.737 61.553 62.300 -0.017 0.000 0.928 87 V CB 1.422 33.238 31.823 -0.011 0.000 1.004 87 V HN 0.606 nan 8.190 nan 0.000 0.444 88 V N 0.863 120.759 119.914 -0.030 0.000 5.482 88 V HA -0.248 3.872 4.120 -0.000 0.000 0.262 88 V C 0.211 176.273 176.094 -0.055 0.000 0.664 88 V CA 1.418 63.694 62.300 -0.040 0.000 0.609 88 V CB -2.059 29.747 31.823 -0.029 0.000 0.306 88 V HN 1.195 nan 8.190 nan 0.000 0.731 89 Q N 1.104 120.866 119.800 -0.065 0.000 2.288 89 Q HA 0.648 4.988 4.340 -0.000 0.000 0.258 89 Q C -0.088 175.817 176.000 -0.159 0.000 0.957 89 Q CA -0.786 54.965 55.803 -0.086 0.000 0.919 89 Q CB 1.126 29.825 28.738 -0.065 0.000 1.185 89 Q HN 0.831 nan 8.270 nan 0.000 0.408 90 I N 5.323 125.745 120.570 -0.247 0.000 2.365 90 I HA 0.195 4.365 4.170 -0.000 0.000 0.291 90 I C 0.012 175.717 176.117 -0.686 0.000 1.004 90 I CA -1.094 59.922 61.300 -0.472 0.000 1.311 90 I CB 0.891 38.524 38.000 -0.610 0.000 1.401 90 I HN 0.628 nan 8.210 nan 0.000 0.491 91 I N 4.463 124.696 120.570 -0.562 0.000 2.395 91 I HA 0.352 4.522 4.170 -0.000 0.000 0.289 91 I C -1.029 174.720 176.117 -0.613 0.000 1.023 91 I CA -0.015 61.019 61.300 -0.443 0.000 1.350 91 I CB 0.020 37.884 38.000 -0.226 0.000 1.409 91 I HN 0.277 nan 8.210 nan 0.000 0.507 92 Y N 3.456 123.654 120.300 -0.170 0.000 2.409 92 Y HA 0.574 5.124 4.550 -0.000 0.000 0.339 92 Y C 0.914 176.781 175.900 -0.055 0.000 1.033 92 Y CA -0.844 57.128 58.100 -0.213 0.000 1.094 92 Y CB 1.970 40.289 38.460 -0.236 0.000 1.210 92 Y HN 0.825 nan 8.280 nan 0.000 0.456 93 S N 0.898 116.704 115.700 0.177 0.000 2.600 93 S HA 0.049 4.519 4.470 -0.000 0.000 0.265 93 S C 1.001 175.719 174.600 0.197 0.000 1.325 93 S CA -0.657 57.639 58.200 0.159 0.000 1.002 93 S CB 1.031 64.326 63.200 0.158 0.000 0.921 93 S HN 0.776 nan 8.310 nan 0.000 0.554 94 E N 1.136 121.422 120.200 0.144 0.000 2.070 94 E HA -0.208 4.142 4.350 -0.000 0.000 0.197 94 E C 1.887 178.588 176.600 0.169 0.000 1.004 94 E CA 1.530 58.014 56.400 0.140 0.000 0.805 94 E CB -0.344 29.422 29.700 0.109 0.000 0.744 94 E HN 0.799 nan 8.360 nan 0.000 0.451 95 K N -0.380 120.119 120.400 0.164 0.000 2.026 95 K HA -0.155 4.164 4.320 -0.000 0.000 0.208 95 K C 2.257 178.956 176.600 0.165 0.000 1.048 95 K CA 1.157 57.536 56.287 0.155 0.000 0.929 95 K CB -0.317 32.222 32.500 0.065 0.000 0.713 95 K HN 0.039 nan 8.250 nan 0.000 0.439 96 F N 1.438 121.427 119.950 0.065 0.000 2.075 96 F HA -0.205 4.321 4.527 -0.000 0.000 0.297 96 F C 2.674 178.499 175.800 0.040 0.000 1.113 96 F CA 1.628 59.665 58.000 0.062 0.000 1.218 96 F CB -0.088 38.976 39.000 0.107 0.000 0.984 96 F HN -0.018 nan 8.300 nan 0.000 0.472 97 R N 0.287 121.013 120.500 0.377 0.000 2.120 97 R HA -0.224 4.116 4.340 -0.000 0.000 0.234 97 R C 1.901 178.298 176.300 0.162 0.000 1.123 97 R CA 2.063 58.298 56.100 0.226 0.000 0.975 97 R CB -0.628 29.783 30.300 0.186 0.000 0.866 97 R HN 0.426 nan 8.270 nan 0.000 0.446 98 D N -0.616 119.877 120.400 0.156 0.000 2.084 98 D HA -0.140 4.499 4.640 -0.000 0.000 0.194 98 D C 1.830 178.158 176.300 0.046 0.000 0.990 98 D CA 1.563 55.653 54.000 0.151 0.000 0.826 98 D CB 0.098 41.004 40.800 0.178 0.000 0.971 98 D HN 0.061 nan 8.370 nan 0.000 0.453 99 V N -0.205 119.652 119.914 -0.096 0.000 2.287 99 V HA -0.269 3.850 4.120 -0.000 0.000 0.248 99 V C 2.042 177.867 176.094 -0.449 0.000 1.053 99 V CA 1.747 63.783 62.300 -0.440 0.000 1.027 99 V CB -0.819 30.709 31.823 -0.493 0.000 0.646 99 V HN 0.333 nan 8.190 nan 0.000 0.447 100 Y N 0.153 120.331 120.300 -0.203 0.000 2.439 100 Y HA -0.117 4.433 4.550 -0.000 0.000 0.292 100 Y C 2.419 178.289 175.900 -0.050 0.000 1.130 100 Y CA 1.227 59.259 58.100 -0.114 0.000 1.254 100 Y CB -0.235 38.145 38.460 -0.134 0.000 1.000 100 Y HN 0.323 nan 8.280 nan 0.000 0.554 101 D N -1.301 119.123 120.400 0.039 0.000 2.178 101 D HA -0.177 4.463 4.640 -0.000 0.000 0.202 101 D C 1.496 177.652 176.300 -0.241 0.000 0.974 101 D CA 1.370 55.329 54.000 -0.068 0.000 0.841 101 D CB -0.209 40.547 40.800 -0.073 0.000 0.953 101 D HN 0.376 nan 8.370 nan 0.000 0.478 102 Y N -0.544 119.615 120.300 -0.235 0.000 2.365 102 Y HA -0.033 4.517 4.550 -0.000 0.000 0.293 102 Y C 2.000 177.728 175.900 -0.287 0.000 1.119 102 Y CA 0.152 58.058 58.100 -0.324 0.000 1.203 102 Y CB -0.295 37.766 38.460 -0.664 0.000 1.026 102 Y HN -0.105 nan 8.280 nan 0.000 0.549 103 F N 1.084 120.841 119.950 -0.321 0.000 2.102 103 F HA -0.196 4.331 4.527 -0.000 0.000 0.298 103 F C 2.215 177.877 175.800 -0.230 0.000 1.105 103 F CA 1.569 59.376 58.000 -0.321 0.000 1.239 103 F CB -0.334 38.386 39.000 -0.467 0.000 0.991 103 F HN -0.180 nan 8.300 nan 0.000 0.474 104 R N 0.219 120.597 120.500 -0.204 0.000 2.091 104 R HA -0.167 4.173 4.340 -0.000 0.000 0.238 104 R C 2.496 178.614 176.300 -0.304 0.000 1.136 104 R CA 1.366 57.310 56.100 -0.259 0.000 0.959 104 R CB -0.951 29.294 30.300 -0.092 0.000 0.856 104 R HN 0.419 nan 8.270 nan 0.000 0.437 105 A N 0.625 123.298 122.820 -0.246 0.000 1.865 105 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 105 A C 2.368 179.854 177.584 -0.163 0.000 1.191 105 A CA 1.696 53.622 52.037 -0.185 0.000 0.623 105 A CB -0.681 18.210 19.000 -0.182 0.000 0.826 105 A HN 0.134 nan 8.150 nan 0.000 0.444 106 V N 0.009 119.820 119.914 -0.172 0.000 2.407 106 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 106 V C 2.523 178.392 176.094 -0.375 0.000 1.055 106 V CA 1.759 63.979 62.300 -0.132 0.000 1.049 106 V CB -0.732 31.091 31.823 0.000 0.000 0.662 106 V HN 0.550 nan 8.190 nan 0.000 0.455 107 L N -0.417 120.367 121.223 -0.731 0.000 1.994 107 L HA -0.258 4.082 4.340 -0.000 0.000 0.208 107 L C 2.704 179.335 176.870 -0.398 0.000 1.071 107 L CA 2.159 56.486 54.840 -0.856 0.000 0.745 107 L CB -0.517 40.962 42.059 -0.966 0.000 0.892 107 L HN 0.401 nan 8.230 nan 0.000 0.431 108 Q N 0.003 119.628 119.800 -0.291 0.000 2.248 108 Q HA -0.224 4.116 4.340 -0.000 0.000 0.208 108 Q C 1.720 177.663 176.000 -0.095 0.000 0.984 108 Q CA 1.553 57.262 55.803 -0.155 0.000 0.875 108 Q CB 0.146 28.807 28.738 -0.128 0.000 0.910 108 Q HN 0.429 nan 8.270 nan 0.000 0.433 109 R N -0.197 120.248 120.500 -0.091 0.000 2.362 109 R HA 0.042 4.381 4.340 -0.000 0.000 0.227 109 R C -0.142 176.165 176.300 0.012 0.000 0.905 109 R CA 0.398 56.481 56.100 -0.027 0.000 1.067 109 R CB 0.366 30.661 30.300 -0.009 0.000 1.078 109 R HN 0.147 nan 8.270 nan 0.000 0.516 110 D N 2.973 123.375 120.400 0.003 0.000 2.702 110 D HA -0.208 4.431 4.640 -0.000 0.000 0.233 110 D C -0.440 175.975 176.300 0.192 0.000 1.164 110 D CA 0.832 54.912 54.000 0.134 0.000 0.638 110 D CB -0.777 40.094 40.800 0.119 0.000 1.041 110 D HN 0.428 nan 8.370 nan 0.000 0.422 111 E N 0.696 121.012 120.200 0.193 0.000 2.159 111 E HA -0.003 4.346 4.350 -0.000 0.000 0.272 111 E C 0.151 176.888 176.600 0.227 0.000 1.138 111 E CA -0.393 56.113 56.400 0.176 0.000 0.915 111 E CB 0.394 30.180 29.700 0.144 0.000 1.028 111 E HN 0.064 nan 8.360 nan 0.000 0.423 112 R N 3.311 123.876 120.500 0.108 0.000 4.496 112 R HA 0.101 4.441 4.340 -0.000 0.000 0.211 112 R C -0.162 176.144 176.300 0.010 0.000 1.738 112 R CA -0.103 56.010 56.100 0.022 0.000 1.528 112 R CB -0.622 29.664 30.300 -0.024 0.000 1.414 112 R HN 0.422 nan 8.270 nan 0.000 0.812 113 S N -1.335 114.399 115.700 0.057 0.000 2.718 113 S HA 0.325 4.795 4.470 -0.000 0.000 0.300 113 S C 0.925 175.561 174.600 0.060 0.000 1.117 113 S CA -0.852 57.366 58.200 0.030 0.000 1.002 113 S CB 2.337 65.544 63.200 0.011 0.000 1.092 113 S HN 0.137 nan 8.310 nan 0.000 0.542 114 E N 1.053 121.272 120.200 0.031 0.000 2.107 114 E HA -0.118 4.231 4.350 -0.000 0.000 0.191 114 E C 2.257 178.954 176.600 0.162 0.000 0.982 114 E CA 1.041 57.487 56.400 0.077 0.000 0.809 114 E CB -0.235 29.482 29.700 0.028 0.000 0.756 114 E HN 0.818 nan 8.360 nan 0.000 0.459 115 R N 0.259 120.811 120.500 0.086 0.000 2.115 115 R HA 0.049 4.389 4.340 -0.000 0.000 0.230 115 R C 2.209 178.755 176.300 0.411 0.000 1.111 115 R CA 1.339 57.526 56.100 0.145 0.000 0.976 115 R CB -0.475 29.650 30.300 -0.292 0.000 0.870 115 R HN 0.009 nan 8.270 nan 0.000 0.445 116 A N 1.239 124.273 122.820 0.358 0.000 1.898 116 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 116 A C 1.999 179.810 177.584 0.379 0.000 1.181 116 A CA 1.056 53.376 52.037 0.471 0.000 0.620 116 A CB -0.700 18.566 19.000 0.443 0.000 0.819 116 A HN 0.454 nan 8.150 nan 0.000 0.442 117 F N 0.908 120.933 119.950 0.125 0.000 2.126 117 F HA -0.160 4.367 4.527 -0.000 0.000 0.299 117 F C 2.089 177.902 175.800 0.022 0.000 1.096 117 F CA 2.131 60.147 58.000 0.026 0.000 1.255 117 F CB -0.184 38.792 39.000 -0.040 0.000 0.997 117 F HN 0.136 nan 8.300 nan 0.000 0.479 118 K N -0.305 120.132 120.400 0.061 0.000 2.148 118 K HA -0.143 4.177 4.320 -0.000 0.000 0.204 118 K C 1.938 178.533 176.600 -0.009 0.000 1.050 118 K CA 1.253 57.512 56.287 -0.047 0.000 0.942 118 K CB -0.490 32.093 32.500 0.138 0.000 0.724 118 K HN 0.271 nan 8.250 nan 0.000 0.446 119 L N 1.574 122.881 121.223 0.140 0.000 2.083 119 L HA -0.166 4.173 4.340 -0.000 0.000 0.209 119 L C 2.303 179.083 176.870 -0.149 0.000 1.083 119 L CA 2.091 56.955 54.840 0.040 0.000 0.752 119 L CB -0.973 41.129 42.059 0.071 0.000 0.899 119 L HN 0.287 nan 8.230 nan 0.000 0.433 120 T N -2.920 111.553 114.554 -0.134 0.000 2.833 120 T HA -0.260 4.090 4.350 -0.000 0.000 0.269 120 T C 2.101 176.545 174.700 -0.427 0.000 1.054 120 T CA 1.283 63.218 62.100 -0.275 0.000 1.135 120 T CB -0.606 68.141 68.868 -0.201 0.000 0.869 120 T HN 0.448 nan 8.240 nan 0.000 0.466 121 R N 1.168 121.413 120.500 -0.424 0.000 2.105 121 R HA -0.148 4.192 4.340 -0.000 0.000 0.239 121 R C 1.753 177.898 176.300 -0.258 0.000 1.135 121 R CA 2.009 57.886 56.100 -0.372 0.000 0.967 121 R CB -0.439 29.634 30.300 -0.378 0.000 0.861 121 R HN 0.394 nan 8.270 nan 0.000 0.442 122 D N 0.050 120.307 120.400 -0.240 0.000 2.123 122 D HA -0.061 4.579 4.640 -0.000 0.000 0.200 122 D C 1.733 177.802 176.300 -0.386 0.000 0.976 122 D CA 1.362 55.228 54.000 -0.224 0.000 0.831 122 D CB -0.206 40.523 40.800 -0.119 0.000 0.974 122 D HN 0.353 nan 8.370 nan 0.000 0.469 123 A N 0.850 123.335 122.820 -0.559 0.000 1.902 123 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 123 A C 2.347 179.645 177.584 -0.477 0.000 1.181 123 A CA 0.865 52.421 52.037 -0.802 0.000 0.623 123 A CB -0.696 17.589 19.000 -1.193 0.000 0.818 123 A HN 0.194 nan 8.150 nan 0.000 0.443 124 I N -0.746 119.545 120.570 -0.464 0.000 2.394 124 I HA -0.226 3.943 4.170 -0.000 0.000 0.251 124 I C 2.520 178.525 176.117 -0.187 0.000 1.136 124 I CA 1.677 62.744 61.300 -0.388 0.000 1.425 124 I CB -0.263 37.395 38.000 -0.570 0.000 1.079 124 I HN 0.560 nan 8.210 nan 0.000 0.425 125 E N 1.444 121.538 120.200 -0.177 0.000 2.072 125 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 125 E C 2.336 178.877 176.600 -0.098 0.000 0.985 125 E CA 1.008 57.345 56.400 -0.104 0.000 0.801 125 E CB 0.030 29.670 29.700 -0.100 0.000 0.750 125 E HN 0.446 nan 8.360 nan 0.000 0.452 126 L N -0.025 121.082 121.223 -0.193 0.000 2.093 126 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 126 L C 0.776 177.664 176.870 0.029 0.000 1.085 126 L CA 0.655 55.359 54.840 -0.226 0.000 0.755 126 L CB -0.053 41.521 42.059 -0.807 0.000 0.904 126 L HN 0.153 nan 8.230 nan 0.000 0.435 127 N N -0.974 117.741 118.700 0.025 0.000 2.932 127 N HA 0.209 4.949 4.740 -0.000 0.000 0.242 127 N C -0.012 175.549 175.510 0.085 0.000 1.351 127 N CA 0.169 53.289 53.050 0.117 0.000 0.785 127 N CB 1.152 39.745 38.487 0.177 0.000 1.501 127 N HN 0.011 nan 8.380 nan 0.000 0.584 128 A N 1.985 124.884 122.820 0.132 0.000 2.239 128 A HA 0.301 4.621 4.320 -0.000 0.000 0.209 128 A C 1.572 179.404 177.584 0.414 0.000 1.171 128 A CA 1.139 53.348 52.037 0.286 0.000 0.768 128 A CB -0.214 18.957 19.000 0.285 0.000 0.790 128 A HN 0.666 nan 8.150 nan 0.000 0.478 129 A N -0.372 122.605 122.820 0.262 0.000 2.308 129 A HA 0.129 4.449 4.320 -0.000 0.000 0.217 129 A C 0.900 178.646 177.584 0.270 0.000 1.216 129 A CA -0.203 51.992 52.037 0.265 0.000 0.864 129 A CB -0.283 18.833 19.000 0.194 0.000 0.902 129 A HN 0.376 nan 8.150 nan 0.000 0.499 130 N N 1.058 119.881 118.700 0.205 0.000 2.448 130 N HA 0.066 4.806 4.740 -0.000 0.000 0.250 130 N C 0.780 176.401 175.510 0.185 0.000 1.136 130 N CA -0.243 52.849 53.050 0.070 0.000 0.953 130 N CB 0.121 38.581 38.487 -0.044 0.000 1.251 130 N HN 0.524 nan 8.380 nan 0.000 0.502 131 Y N 2.037 122.509 120.300 0.286 0.000 2.256 131 Y HA -0.103 4.447 4.550 -0.000 0.000 0.288 131 Y C 1.771 177.894 175.900 0.371 0.000 1.155 131 Y CA 1.036 59.343 58.100 0.346 0.000 1.203 131 Y CB -0.926 37.659 38.460 0.209 0.000 0.980 131 Y HN 0.217 nan 8.280 nan 0.000 0.530 132 T N 0.565 115.056 114.554 -0.104 0.000 2.777 132 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 132 T C 2.060 176.980 174.700 0.366 0.000 1.040 132 T CA 1.671 63.875 62.100 0.175 0.000 1.141 132 T CB -0.654 68.226 68.868 0.021 0.000 0.868 132 T HN 0.293 nan 8.240 nan 0.000 0.444 133 V N -0.083 119.940 119.914 0.182 0.000 2.287 133 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 133 V C 2.088 178.255 176.094 0.120 0.000 1.053 133 V CA 1.525 63.855 62.300 0.049 0.000 1.027 133 V CB -0.747 30.788 31.823 -0.479 0.000 0.646 133 V HN 0.607 nan 8.190 nan 0.000 0.447 134 W N -0.540 120.863 121.300 0.172 0.000 2.363 134 W HA -0.189 4.471 4.660 -0.000 0.000 0.296 134 W C 2.657 179.357 176.519 0.301 0.000 1.212 134 W CA 1.709 59.145 57.345 0.151 0.000 1.260 134 W CB -0.538 29.000 29.460 0.129 0.000 1.131 134 W HN 0.391 nan 8.180 nan 0.000 0.530 135 H N -0.948 118.436 119.070 0.524 0.000 2.293 135 H HA -0.256 4.300 4.556 -0.000 0.000 0.300 135 H C 1.963 177.551 175.328 0.433 0.000 1.082 135 H CA 2.119 58.442 56.048 0.460 0.000 1.308 135 H CB -1.015 29.002 29.762 0.426 0.000 1.375 135 H HN 0.094 nan 8.280 nan 0.000 0.495 136 F N 1.428 121.444 119.950 0.111 0.000 2.126 136 F HA -0.142 4.385 4.527 -0.000 0.000 0.299 136 F C 2.817 178.685 175.800 0.113 0.000 1.096 136 F CA 1.911 59.930 58.000 0.031 0.000 1.255 136 F CB -0.449 38.651 39.000 0.166 0.000 0.997 136 F HN 0.131 nan 8.300 nan 0.000 0.479 137 R N 0.149 120.758 120.500 0.182 0.000 2.096 137 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 137 R C 2.441 178.884 176.300 0.239 0.000 1.127 137 R CA 1.460 57.648 56.100 0.146 0.000 0.968 137 R CB -0.194 30.163 30.300 0.095 0.000 0.861 137 R HN 0.263 nan 8.270 nan 0.000 0.440 138 R N -0.349 120.336 120.500 0.309 0.000 2.075 138 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 138 R C 2.288 178.744 176.300 0.259 0.000 1.126 138 R CA 1.356 57.700 56.100 0.406 0.000 0.963 138 R CB -0.224 30.337 30.300 0.436 0.000 0.858 138 R HN 0.091 nan 8.270 nan 0.000 0.435 139 V N 1.763 121.686 119.914 0.015 0.000 2.287 139 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 139 V C 2.329 178.340 176.094 -0.139 0.000 1.053 139 V CA 1.774 64.018 62.300 -0.093 0.000 1.027 139 V CB -0.432 31.251 31.823 -0.234 0.000 0.646 139 V HN 0.300 nan 8.190 nan 0.000 0.447 140 L N -0.945 120.135 121.223 -0.238 0.000 2.046 140 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 140 L C 2.437 179.216 176.870 -0.152 0.000 1.077 140 L CA 1.380 56.093 54.840 -0.212 0.000 0.747 140 L CB -0.591 41.373 42.059 -0.158 0.000 0.896 140 L HN 0.300 nan 8.230 nan 0.000 0.432 141 L N -0.060 121.157 121.223 -0.009 0.000 2.081 141 L HA -0.309 4.030 4.340 -0.000 0.000 0.212 141 L C 3.370 180.183 176.870 -0.095 0.000 1.080 141 L CA 1.874 56.706 54.840 -0.013 0.000 0.754 141 L CB -0.824 41.415 42.059 0.300 0.000 0.893 141 L HN 0.322 nan 8.230 nan 0.000 0.433 142 R N -0.393 120.047 120.500 -0.100 0.000 2.055 142 R HA -0.087 4.253 4.340 -0.000 0.000 0.228 142 R C 2.266 178.463 176.300 -0.172 0.000 1.143 142 R CA 1.580 57.553 56.100 -0.212 0.000 0.945 142 R CB -1.559 28.602 30.300 -0.232 0.000 0.841 142 R HN 0.301 nan 8.270 nan 0.000 0.429 143 S N 1.343 116.958 115.700 -0.142 0.000 2.369 143 S HA -0.105 4.364 4.470 -0.000 0.000 0.225 143 S C 1.958 176.473 174.600 -0.142 0.000 1.043 143 S CA 1.761 59.884 58.200 -0.127 0.000 1.074 143 S CB -0.352 62.778 63.200 -0.117 0.000 0.962 143 S HN 0.468 nan 8.310 nan 0.000 0.433 144 L N 1.076 122.189 121.223 -0.184 0.000 2.610 144 L HA 0.111 4.451 4.340 -0.000 0.000 0.232 144 L C 0.244 176.995 176.870 -0.198 0.000 1.149 144 L CA 0.161 54.880 54.840 -0.202 0.000 0.872 144 L CB -0.802 41.082 42.059 -0.292 0.000 0.992 144 L HN 0.343 nan 8.230 nan 0.000 0.447 145 Q N 0.868 120.559 119.800 -0.182 0.000 2.431 145 Q HA -0.171 4.169 4.340 -0.000 0.000 0.344 145 Q C -0.317 175.586 176.000 -0.161 0.000 1.384 145 Q CA 0.559 56.266 55.803 -0.160 0.000 0.984 145 Q CB -0.864 27.797 28.738 -0.128 0.000 1.204 145 Q HN 0.356 nan 8.270 nan 0.000 0.392 146 K N 0.990 121.269 120.400 -0.201 0.000 2.219 146 K HA 0.093 4.413 4.320 -0.000 0.000 0.258 146 K C 0.146 176.691 176.600 -0.091 0.000 1.008 146 K CA -0.481 55.683 56.287 -0.204 0.000 0.928 146 K CB 0.439 32.726 32.500 -0.355 0.000 0.983 146 K HN 0.146 nan 8.250 nan 0.000 0.484 147 D N 2.353 122.715 120.400 -0.064 0.000 2.349 147 D HA -0.021 4.619 4.640 -0.000 0.000 0.266 147 D C 0.983 177.301 176.300 0.030 0.000 1.293 147 D CA 0.159 54.149 54.000 -0.016 0.000 0.926 147 D CB 0.279 41.069 40.800 -0.015 0.000 1.090 147 D HN 0.355 nan 8.370 nan 0.000 0.502 148 L N 2.875 124.131 121.223 0.056 0.000 2.201 148 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 148 L C 2.100 179.016 176.870 0.077 0.000 1.105 148 L CA 0.649 55.554 54.840 0.108 0.000 0.775 148 L CB -0.213 41.941 42.059 0.158 0.000 0.913 148 L HN 0.431 nan 8.230 nan 0.000 0.440 149 Q N 0.043 119.872 119.800 0.047 0.000 2.224 149 Q HA -0.188 4.152 4.340 -0.000 0.000 0.203 149 Q C 2.251 178.271 176.000 0.032 0.000 0.970 149 Q CA 1.517 57.337 55.803 0.028 0.000 0.865 149 Q CB -0.010 28.738 28.738 0.015 0.000 0.922 149 Q HN 0.295 nan 8.270 nan 0.000 0.445 150 E N -0.457 119.770 120.200 0.045 0.000 2.076 150 E HA -0.149 4.201 4.350 -0.000 0.000 0.190 150 E C 1.704 178.366 176.600 0.102 0.000 0.979 150 E CA 1.098 57.532 56.400 0.055 0.000 0.807 150 E CB -0.127 29.598 29.700 0.042 0.000 0.761 150 E HN 0.534 nan 8.360 nan 0.000 0.454 151 E N -0.058 120.223 120.200 0.135 0.000 2.153 151 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 151 E C 1.993 178.702 176.600 0.183 0.000 0.988 151 E CA 1.481 58.017 56.400 0.226 0.000 0.811 151 E CB -0.279 29.575 29.700 0.256 0.000 0.746 151 E HN 0.293 nan 8.360 nan 0.000 0.466 152 M N 0.537 120.178 119.600 0.068 0.000 2.159 152 M HA -0.123 4.357 4.480 -0.000 0.000 0.263 152 M C 1.601 177.865 176.300 -0.060 0.000 1.063 152 M CA 1.190 56.469 55.300 -0.034 0.000 1.110 152 M CB -0.996 31.567 32.600 -0.062 0.000 1.374 152 M HN 0.163 nan 8.290 nan 0.000 0.411 153 N N -0.297 118.405 118.700 0.005 0.000 2.142 153 N HA -0.180 4.560 4.740 -0.000 0.000 0.186 153 N C 1.659 177.191 175.510 0.037 0.000 1.023 153 N CA 1.092 54.141 53.050 -0.001 0.000 0.852 153 N CB -0.689 37.817 38.487 0.031 0.000 0.998 153 N HN 0.371 nan 8.380 nan 0.000 0.424 154 Y N 1.603 121.890 120.300 -0.021 0.000 2.049 154 Y HA -0.163 4.386 4.550 -0.000 0.000 0.277 154 Y C 2.322 178.215 175.900 -0.012 0.000 1.143 154 Y CA 1.215 59.315 58.100 0.001 0.000 1.115 154 Y CB -0.799 37.690 38.460 0.047 0.000 0.975 154 Y HN -0.065 nan 8.280 nan 0.000 0.487 155 I N 0.495 121.000 120.570 -0.109 0.000 2.335 155 I HA -0.291 3.878 4.170 -0.000 0.000 0.251 155 I C 2.228 178.121 176.117 -0.373 0.000 1.129 155 I CA 1.266 62.404 61.300 -0.270 0.000 1.402 155 I CB -0.629 37.305 38.000 -0.110 0.000 1.069 155 I HN 0.408 nan 8.210 nan 0.000 0.424 156 I N -0.043 120.315 120.570 -0.353 0.000 2.286 156 I HA -0.282 3.888 4.170 -0.000 0.000 0.248 156 I C 2.483 178.488 176.117 -0.186 0.000 1.115 156 I CA 1.257 62.301 61.300 -0.426 0.000 1.392 156 I CB -0.639 37.131 38.000 -0.383 0.000 1.065 156 I HN 0.280 nan 8.210 nan 0.000 0.418 157 A N 1.164 123.883 122.820 -0.169 0.000 1.872 157 A HA -0.114 4.206 4.320 -0.000 0.000 0.214 157 A C 2.212 179.699 177.584 -0.162 0.000 1.187 157 A CA 0.923 52.890 52.037 -0.117 0.000 0.614 157 A CB -0.463 18.486 19.000 -0.085 0.000 0.826 157 A HN 0.233 nan 8.150 nan 0.000 0.442 158 I N 0.316 120.718 120.570 -0.280 0.000 2.194 158 I HA -0.266 3.904 4.170 -0.000 0.000 0.246 158 I C 2.401 178.385 176.117 -0.221 0.000 1.093 158 I CA 1.550 62.692 61.300 -0.263 0.000 1.355 158 I CB -1.134 36.658 38.000 -0.347 0.000 1.046 158 I HN 0.313 nan 8.210 nan 0.000 0.413 159 I N 0.560 120.959 120.570 -0.286 0.000 2.315 159 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 159 I C 2.378 178.387 176.117 -0.181 0.000 1.117 159 I CA 1.117 62.214 61.300 -0.339 0.000 1.404 159 I CB -0.327 37.361 38.000 -0.520 0.000 1.071 159 I HN 0.271 nan 8.210 nan 0.000 0.419 160 E N 0.878 121.026 120.200 -0.086 0.000 2.153 160 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 160 E C 1.864 178.434 176.600 -0.050 0.000 0.988 160 E CA 1.479 57.850 56.400 -0.048 0.000 0.811 160 E CB -0.067 29.628 29.700 -0.009 0.000 0.746 160 E HN 0.647 nan 8.360 nan 0.000 0.466 161 E N 0.323 120.487 120.200 -0.060 0.000 2.442 161 E HA -0.079 4.271 4.350 -0.000 0.000 0.195 161 E C 0.427 177.006 176.600 -0.036 0.000 1.030 161 E CA 0.329 56.705 56.400 -0.040 0.000 0.869 161 E CB 0.213 29.891 29.700 -0.036 0.000 0.857 161 E HN 0.173 nan 8.360 nan 0.000 0.505 162 Q N 0.913 120.676 119.800 -0.062 0.000 3.180 162 Q HA 0.168 4.508 4.340 -0.000 0.000 0.317 162 Q C -2.212 173.745 176.000 -0.072 0.000 0.824 162 Q CA -1.326 54.448 55.803 -0.049 0.000 0.926 162 Q CB 1.508 30.221 28.738 -0.041 0.000 1.487 162 Q HN 0.134 nan 8.270 nan 0.000 0.389 163 P HA -0.142 nan 4.420 nan 0.000 0.231 163 P C 0.323 177.725 177.300 0.169 0.000 1.158 163 P CA 0.915 64.073 63.100 0.097 0.000 0.763 163 P CB 0.392 32.154 31.700 0.104 0.000 0.805 164 K N -0.557 119.841 120.400 -0.003 0.000 2.414 164 K HA 0.131 4.451 4.320 -0.000 0.000 0.204 164 K C 0.559 176.953 176.600 -0.343 0.000 1.026 164 K CA -0.317 55.884 56.287 -0.143 0.000 1.108 164 K CB 0.011 32.532 32.500 0.036 0.000 0.855 164 K HN 0.114 nan 8.250 nan 0.000 0.517 165 N N 0.714 119.274 118.700 -0.232 0.000 2.444 165 N HA 0.033 4.773 4.740 -0.000 0.000 0.271 165 N C 0.518 175.941 175.510 -0.145 0.000 1.069 165 N CA 0.061 53.038 53.050 -0.121 0.000 0.965 165 N CB 0.564 39.024 38.487 -0.045 0.000 1.092 165 N HN -0.058 nan 8.380 nan 0.000 0.476 166 Y N 2.601 122.898 120.300 -0.006 0.000 2.200 166 Y HA -0.176 4.374 4.550 -0.000 0.000 0.290 166 Y C 2.102 178.036 175.900 0.057 0.000 1.137 166 Y CA 1.377 59.529 58.100 0.086 0.000 1.163 166 Y CB 0.125 38.656 38.460 0.117 0.000 0.988 166 Y HN 0.574 nan 8.280 nan 0.000 0.518 167 Q N -0.270 119.615 119.800 0.141 0.000 2.124 167 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 167 Q C 2.518 178.252 176.000 -0.444 0.000 0.977 167 Q CA 1.961 57.720 55.803 -0.075 0.000 0.850 167 Q CB -0.934 27.766 28.738 -0.064 0.000 0.901 167 Q HN 0.555 nan 8.270 nan 0.000 0.429 168 V N -3.412 116.205 119.914 -0.495 0.000 2.427 168 V HA -0.156 3.964 4.120 -0.000 0.000 0.248 168 V C 1.606 177.410 176.094 -0.484 0.000 1.051 168 V CA 1.360 63.234 62.300 -0.710 0.000 1.048 168 V CB -1.007 30.463 31.823 -0.589 0.000 0.666 168 V HN 0.341 nan 8.190 nan 0.000 0.456 169 W N 0.259 121.398 121.300 -0.269 0.000 2.418 169 W HA 0.021 4.680 4.660 -0.000 0.000 0.292 169 W C 2.684 179.103 176.519 -0.166 0.000 1.213 169 W CA 1.455 58.670 57.345 -0.217 0.000 1.283 169 W CB -0.490 28.892 29.460 -0.129 0.000 1.119 169 W HN 0.438 nan 8.180 nan 0.000 0.542 170 H N -1.376 117.720 119.070 0.043 0.000 2.353 170 H HA -0.229 4.327 4.556 -0.000 0.000 0.300 170 H C 2.091 177.346 175.328 -0.122 0.000 1.090 170 H CA 2.496 58.528 56.048 -0.027 0.000 1.327 170 H CB -0.581 29.183 29.762 0.003 0.000 1.383 170 H HN 0.161 nan 8.280 nan 0.000 0.508 171 H N 0.316 119.140 119.070 -0.410 0.000 2.319 171 H HA -0.076 4.480 4.556 -0.000 0.000 0.299 171 H C 2.622 177.693 175.328 -0.428 0.000 1.092 171 H CA 2.091 57.857 56.048 -0.470 0.000 1.302 171 H CB -0.125 29.290 29.762 -0.578 0.000 1.373 171 H HN 0.255 nan 8.280 nan 0.000 0.497 172 R N 0.284 120.568 120.500 -0.360 0.000 2.096 172 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 172 R C 2.542 178.688 176.300 -0.258 0.000 1.127 172 R CA 1.620 57.511 56.100 -0.348 0.000 0.968 172 R CB -0.177 29.886 30.300 -0.394 0.000 0.861 172 R HN 0.336 nan 8.270 nan 0.000 0.440 173 R N 0.068 120.425 120.500 -0.238 0.000 2.096 173 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 173 R C 2.016 178.057 176.300 -0.432 0.000 1.127 173 R CA 1.507 57.416 56.100 -0.319 0.000 0.968 173 R CB -0.135 29.849 30.300 -0.526 0.000 0.861 173 R HN 0.111 nan 8.270 nan 0.000 0.440 174 V N 1.460 121.018 119.914 -0.593 0.000 2.407 174 V HA -0.246 3.873 4.120 -0.000 0.000 0.248 174 V C 2.383 177.974 176.094 -0.839 0.000 1.055 174 V CA 1.625 63.488 62.300 -0.730 0.000 1.049 174 V CB -0.392 30.880 31.823 -0.918 0.000 0.662 174 V HN 0.344 nan 8.190 nan 0.000 0.455 175 L N -0.477 120.323 121.223 -0.706 0.000 2.017 175 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 175 L C 2.506 179.322 176.870 -0.089 0.000 1.073 175 L CA 1.304 55.883 54.840 -0.434 0.000 0.745 175 L CB -0.701 41.163 42.059 -0.324 0.000 0.894 175 L HN 0.198 nan 8.230 nan 0.000 0.432 176 V N -0.091 119.817 119.914 -0.009 0.000 2.392 176 V HA -0.277 3.843 4.120 -0.000 0.000 0.249 176 V C 2.352 178.652 176.094 0.344 0.000 1.059 176 V CA 1.750 64.157 62.300 0.179 0.000 1.051 176 V CB -0.519 31.502 31.823 0.329 0.000 0.658 176 V HN 0.466 nan 8.190 nan 0.000 0.455 177 E N -1.083 119.315 120.200 0.329 0.000 2.072 177 E HA -0.218 4.132 4.350 -0.000 0.000 0.191 177 E C 2.131 178.971 176.600 0.401 0.000 0.985 177 E CA 1.539 58.181 56.400 0.403 0.000 0.801 177 E CB -0.183 29.681 29.700 0.275 0.000 0.750 177 E HN 0.643 nan 8.360 nan 0.000 0.452 178 W N 0.939 122.312 121.300 0.121 0.000 2.333 178 W HA -0.105 4.555 4.660 -0.000 0.000 0.316 178 W C 2.033 178.600 176.519 0.079 0.000 1.215 178 W CA 0.746 58.137 57.345 0.076 0.000 1.278 178 W CB -0.974 28.506 29.460 0.032 0.000 1.154 178 W HN 0.092 nan 8.180 nan 0.000 0.486 179 L N 0.518 121.938 121.223 0.328 0.000 2.376 179 L HA -0.083 4.257 4.340 -0.000 0.000 0.219 179 L C 1.150 178.130 176.870 0.182 0.000 1.133 179 L CA 0.801 55.760 54.840 0.198 0.000 0.816 179 L CB -0.739 41.398 42.059 0.130 0.000 0.933 179 L HN -0.094 nan 8.230 nan 0.000 0.449 180 K N 0.701 121.261 120.400 0.267 0.000 3.016 180 K HA -0.226 4.093 4.320 -0.000 0.000 0.262 180 K C -0.208 176.524 176.600 0.219 0.000 1.043 180 K CA 0.845 57.343 56.287 0.352 0.000 0.761 180 K CB -1.725 30.926 32.500 0.252 0.000 1.230 180 K HN 0.376 nan 8.250 nan 0.000 0.485 181 D N 0.249 120.671 120.400 0.036 0.000 2.454 181 D HA 0.246 4.886 4.640 -0.000 0.000 0.247 181 D C -1.813 174.292 176.300 -0.324 0.000 1.129 181 D CA -1.937 51.995 54.000 -0.114 0.000 0.877 181 D CB 1.292 42.071 40.800 -0.036 0.000 1.082 181 D HN -0.066 nan 8.370 nan 0.000 0.537 182 P HA 0.058 nan 4.420 nan 0.000 0.274 182 P C 0.961 178.078 177.300 -0.306 0.000 1.352 182 P CA -0.023 62.705 63.100 -0.621 0.000 0.947 182 P CB 0.317 31.296 31.700 -1.201 0.000 1.437 183 S N 1.530 117.105 115.700 -0.208 0.000 2.407 183 S HA -0.261 4.209 4.470 -0.000 0.000 0.235 183 S C 1.750 176.296 174.600 -0.089 0.000 1.036 183 S CA 1.561 59.687 58.200 -0.123 0.000 1.013 183 S CB -1.206 61.944 63.200 -0.083 0.000 0.820 183 S HN 0.452 nan 8.310 nan 0.000 0.476 184 Q N -0.479 119.274 119.800 -0.078 0.000 2.247 184 Q HA 0.319 4.658 4.340 -0.000 0.000 0.211 184 Q C 1.209 177.220 176.000 0.018 0.000 0.861 184 Q CA -0.240 55.542 55.803 -0.034 0.000 0.949 184 Q CB 0.097 28.812 28.738 -0.038 0.000 1.115 184 Q HN 0.304 nan 8.270 nan 0.000 0.507 185 E N 2.035 122.238 120.200 0.005 0.000 2.017 185 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 185 E C 2.048 178.711 176.600 0.105 0.000 0.997 185 E CA 1.017 57.487 56.400 0.117 0.000 0.804 185 E CB -0.281 29.460 29.700 0.069 0.000 0.757 185 E HN 0.392 nan 8.360 nan 0.000 0.448 186 L N 0.829 122.035 121.223 -0.028 0.000 2.079 186 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 186 L C 2.623 179.419 176.870 -0.124 0.000 1.081 186 L CA 1.386 56.156 54.840 -0.116 0.000 0.752 186 L CB -0.411 41.543 42.059 -0.176 0.000 0.896 186 L HN 0.203 nan 8.230 nan 0.000 0.433 187 E N -0.066 120.104 120.200 -0.051 0.000 2.072 187 E HA -0.233 4.117 4.350 -0.000 0.000 0.190 187 E C 2.136 178.746 176.600 0.015 0.000 0.982 187 E CA 0.954 57.334 56.400 -0.034 0.000 0.803 187 E CB -0.042 29.656 29.700 -0.003 0.000 0.755 187 E HN 0.352 nan 8.360 nan 0.000 0.453 188 F N 1.677 121.592 119.950 -0.059 0.000 2.069 188 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 188 F C 1.955 177.739 175.800 -0.028 0.000 1.113 188 F CA 1.547 59.520 58.000 -0.046 0.000 1.214 188 F CB -0.405 38.569 39.000 -0.043 0.000 0.978 188 F HN -0.025 nan 8.300 nan 0.000 0.474 189 I N 0.495 120.948 120.570 -0.195 0.000 2.208 189 I HA -0.325 3.845 4.170 -0.000 0.000 0.245 189 I C 2.691 178.617 176.117 -0.318 0.000 1.097 189 I CA 1.262 62.389 61.300 -0.288 0.000 1.363 189 I CB -1.021 36.925 38.000 -0.089 0.000 1.051 189 I HN 0.288 nan 8.210 nan 0.000 0.413 190 A N 0.435 123.108 122.820 -0.246 0.000 1.933 190 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 190 A C 1.945 179.457 177.584 -0.120 0.000 1.175 190 A CA 1.990 53.935 52.037 -0.154 0.000 0.628 190 A CB -0.515 18.405 19.000 -0.132 0.000 0.814 190 A HN 0.366 nan 8.150 nan 0.000 0.444 191 D N 0.073 120.372 120.400 -0.167 0.000 2.117 191 D HA -0.109 4.531 4.640 -0.000 0.000 0.198 191 D C 1.929 178.118 176.300 -0.185 0.000 0.982 191 D CA 0.982 54.896 54.000 -0.143 0.000 0.828 191 D CB -0.249 40.476 40.800 -0.126 0.000 0.967 191 D HN 0.342 nan 8.370 nan 0.000 0.464 192 I N 1.009 121.387 120.570 -0.319 0.000 2.202 192 I HA -0.176 3.994 4.170 -0.000 0.000 0.242 192 I C 2.450 178.472 176.117 -0.159 0.000 1.091 192 I CA 0.695 61.844 61.300 -0.252 0.000 1.368 192 I CB -0.963 36.856 38.000 -0.302 0.000 1.058 192 I HN 0.048 nan 8.210 nan 0.000 0.410 193 L N 0.507 121.608 121.223 -0.204 0.000 2.549 193 L HA -0.170 4.170 4.340 -0.000 0.000 0.230 193 L C 2.165 178.996 176.870 -0.065 0.000 1.162 193 L CA 0.686 55.419 54.840 -0.178 0.000 0.834 193 L CB -0.631 41.250 42.059 -0.296 0.000 0.947 193 L HN 0.411 nan 8.230 nan 0.000 0.452 194 N N 0.074 118.739 118.700 -0.059 0.000 2.376 194 N HA -0.125 4.615 4.740 -0.000 0.000 0.177 194 N C 1.583 177.086 175.510 -0.013 0.000 1.024 194 N CA 0.662 53.699 53.050 -0.022 0.000 0.893 194 N CB 0.332 38.806 38.487 -0.022 0.000 0.980 194 N HN 0.580 nan 8.380 nan 0.000 0.439 195 Q N -1.015 118.771 119.800 -0.023 0.000 2.376 195 Q HA 0.075 4.415 4.340 -0.000 0.000 0.206 195 Q C -0.455 175.552 176.000 0.012 0.000 0.921 195 Q CA 0.517 56.316 55.803 -0.006 0.000 0.911 195 Q CB 0.558 29.288 28.738 -0.013 0.000 1.032 195 Q HN 0.015 nan 8.270 nan 0.000 0.510 196 D N -0.353 120.055 120.400 0.012 0.000 2.337 196 D HA 0.285 4.925 4.640 -0.000 0.000 0.238 196 D C -0.313 176.021 176.300 0.058 0.000 1.331 196 D CA -0.244 53.782 54.000 0.043 0.000 0.967 196 D CB 1.087 41.918 40.800 0.053 0.000 1.382 196 D HN 0.064 nan 8.370 nan 0.000 0.549 197 A N 3.262 126.137 122.820 0.092 0.000 2.259 197 A HA -0.074 4.246 4.320 -0.000 0.000 0.212 197 A C 1.333 179.137 177.584 0.367 0.000 1.178 197 A CA 0.940 53.082 52.037 0.174 0.000 0.734 197 A CB 0.013 19.108 19.000 0.157 0.000 0.774 197 A HN 0.437 nan 8.150 nan 0.000 0.481 198 K N -0.198 120.370 120.400 0.280 0.000 2.469 198 K HA 0.088 4.407 4.320 -0.000 0.000 0.204 198 K C 0.013 176.801 176.600 0.313 0.000 1.047 198 K CA -0.412 56.076 56.287 0.335 0.000 1.072 198 K CB 0.264 32.879 32.500 0.191 0.000 0.863 198 K HN 0.282 nan 8.250 nan 0.000 0.530 199 N N 1.521 120.354 118.700 0.222 0.000 2.418 199 N HA -0.109 4.630 4.740 -0.000 0.000 0.277 199 N C 0.509 176.115 175.510 0.160 0.000 1.317 199 N CA 0.453 53.590 53.050 0.145 0.000 0.922 199 N CB 0.220 38.738 38.487 0.052 0.000 1.194 199 N HN 0.199 nan 8.380 nan 0.000 0.485 200 Y N 4.620 124.917 120.300 -0.004 0.000 2.165 200 Y HA -0.264 4.286 4.550 -0.000 0.000 0.286 200 Y C 2.113 177.842 175.900 -0.286 0.000 1.155 200 Y CA 1.772 59.810 58.100 -0.102 0.000 1.164 200 Y CB 0.028 38.350 38.460 -0.230 0.000 0.978 200 Y HN 0.710 nan 8.280 nan 0.000 0.513 201 H N -1.288 117.646 119.070 -0.226 0.000 2.352 201 H HA -0.151 4.405 4.556 -0.000 0.000 0.299 201 H C 2.333 176.992 175.328 -1.115 0.000 1.097 201 H CA 1.249 56.848 56.048 -0.748 0.000 1.311 201 H CB -0.655 28.397 29.762 -1.184 0.000 1.377 201 H HN 0.488 nan 8.280 nan 0.000 0.504 202 A N 0.923 123.264 122.820 -0.798 0.000 1.877 202 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 202 A C 2.305 179.617 177.584 -0.454 0.000 1.186 202 A CA 1.308 52.907 52.037 -0.730 0.000 0.620 202 A CB -1.214 17.517 19.000 -0.449 0.000 0.822 202 A HN 0.441 nan 8.150 nan 0.000 0.443 203 W N -0.249 120.878 121.300 -0.289 0.000 2.363 203 W HA -0.154 4.506 4.660 -0.000 0.000 0.296 203 W C 2.659 178.994 176.519 -0.306 0.000 1.212 203 W CA 1.439 58.623 57.345 -0.267 0.000 1.260 203 W CB -0.180 29.088 29.460 -0.322 0.000 1.131 203 W HN 0.570 nan 8.180 nan 0.000 0.530 204 Q N -0.300 119.412 119.800 -0.147 0.000 2.050 204 Q HA -0.308 4.032 4.340 -0.000 0.000 0.202 204 Q C 2.097 178.100 176.000 0.005 0.000 0.980 204 Q CA 2.172 57.899 55.803 -0.127 0.000 0.840 204 Q CB -0.520 28.143 28.738 -0.125 0.000 0.898 204 Q HN 0.393 nan 8.270 nan 0.000 0.424 205 H N 0.062 119.060 119.070 -0.120 0.000 2.353 205 H HA -0.052 4.503 4.556 -0.000 0.000 0.300 205 H C 2.115 177.552 175.328 0.182 0.000 1.090 205 H CA 2.034 58.134 56.048 0.087 0.000 1.327 205 H CB 0.052 29.866 29.762 0.087 0.000 1.383 205 H HN 0.191 nan 8.280 nan 0.000 0.508 206 R N 0.083 120.627 120.500 0.074 0.000 2.091 206 R HA -0.158 4.182 4.340 -0.000 0.000 0.238 206 R C 2.291 178.580 176.300 -0.018 0.000 1.136 206 R CA 1.972 58.076 56.100 0.008 0.000 0.959 206 R CB -0.027 30.250 30.300 -0.038 0.000 0.856 206 R HN 0.530 nan 8.270 nan 0.000 0.437 207 Q N -1.102 118.664 119.800 -0.056 0.000 2.119 207 Q HA -0.220 4.120 4.340 -0.000 0.000 0.201 207 Q C 1.712 177.729 176.000 0.028 0.000 0.972 207 Q CA 1.583 57.285 55.803 -0.168 0.000 0.847 207 Q CB -0.228 28.161 28.738 -0.582 0.000 0.903 207 Q HN 0.477 nan 8.270 nan 0.000 0.433 208 W N 0.882 122.126 121.300 -0.093 0.000 2.355 208 W HA -0.209 4.450 4.660 -0.000 0.000 0.309 208 W C 1.821 178.320 176.519 -0.034 0.000 1.206 208 W CA 1.356 58.673 57.345 -0.046 0.000 1.284 208 W CB -0.435 28.982 29.460 -0.072 0.000 1.145 208 W HN -0.184 nan 8.180 nan 0.000 0.502 209 V N 1.537 121.289 119.914 -0.271 0.000 2.261 209 V HA -0.352 3.768 4.120 -0.000 0.000 0.246 209 V C 2.349 178.249 176.094 -0.324 0.000 1.047 209 V CA 2.347 64.388 62.300 -0.432 0.000 1.015 209 V CB -1.069 30.616 31.823 -0.230 0.000 0.642 209 V HN 0.237 nan 8.190 nan 0.000 0.446 210 I N -0.397 119.991 120.570 -0.303 0.000 2.194 210 I HA -0.363 3.807 4.170 -0.000 0.000 0.246 210 I C 2.637 178.329 176.117 -0.709 0.000 1.093 210 I CA 2.106 63.101 61.300 -0.509 0.000 1.355 210 I CB -0.306 37.386 38.000 -0.514 0.000 1.046 210 I HN 0.404 nan 8.210 nan 0.000 0.413 211 Q N 0.745 120.287 119.800 -0.429 0.000 2.020 211 Q HA -0.252 4.088 4.340 -0.000 0.000 0.198 211 Q C 2.094 177.966 176.000 -0.214 0.000 0.974 211 Q CA 1.551 57.244 55.803 -0.183 0.000 0.829 211 Q CB 0.005 28.807 28.738 0.106 0.000 0.894 211 Q HN 0.234 nan 8.270 nan 0.000 0.433 212 E N -0.400 119.536 120.200 -0.439 0.000 2.118 212 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 212 E C 0.379 176.529 176.600 -0.749 0.000 0.992 212 E CA 1.327 57.331 56.400 -0.660 0.000 0.804 212 E CB -0.026 28.972 29.700 -1.171 0.000 0.741 212 E HN 0.443 nan 8.360 nan 0.000 0.458 213 F N 0.115 119.847 119.950 -0.362 0.000 2.668 213 F HA 0.285 4.812 4.527 -0.000 0.000 0.301 213 F C -0.084 175.603 175.800 -0.188 0.000 1.106 213 F CA -0.085 57.771 58.000 -0.239 0.000 1.289 213 F CB -0.149 38.700 39.000 -0.251 0.000 1.006 213 F HN -0.128 nan 8.300 nan 0.000 0.535 214 R N 0.667 121.118 120.500 -0.083 0.000 3.022 214 R HA -0.226 4.114 4.340 -0.000 0.000 0.248 214 R C -1.685 174.546 176.300 -0.116 0.000 0.874 214 R CA 0.597 56.679 56.100 -0.030 0.000 0.626 214 R CB -2.560 27.849 30.300 0.182 0.000 1.255 214 R HN 0.527 nan 8.270 nan 0.000 0.496 215 L N 1.689 122.668 121.223 -0.407 0.000 2.959 215 L HA 0.318 4.658 4.340 -0.000 0.000 0.236 215 L C 0.415 177.114 176.870 -0.285 0.000 1.296 215 L CA -0.693 53.997 54.840 -0.249 0.000 1.047 215 L CB -0.102 41.828 42.059 -0.214 0.000 1.395 215 L HN 0.456 nan 8.230 nan 0.000 0.492 216 W N -0.577 120.706 121.300 -0.028 0.000 2.658 216 W HA -0.005 4.655 4.660 -0.000 0.000 0.263 216 W C 1.838 178.337 176.519 -0.033 0.000 1.274 216 W CA -0.174 57.147 57.345 -0.041 0.000 1.343 216 W CB -0.092 29.316 29.460 -0.087 0.000 1.106 216 W HN 0.318 nan 8.180 nan 0.000 0.615 217 D N 1.004 121.506 120.400 0.171 0.000 2.200 217 D HA -0.241 4.399 4.640 -0.000 0.000 0.192 217 D C 0.888 177.227 176.300 0.065 0.000 1.008 217 D CA 1.754 55.809 54.000 0.092 0.000 0.872 217 D CB -0.538 40.294 40.800 0.054 0.000 0.923 217 D HN 0.321 nan 8.370 nan 0.000 0.447 218 N N -0.786 117.947 118.700 0.056 0.000 2.171 218 N HA 0.010 4.750 4.740 -0.000 0.000 0.212 218 N C 1.120 176.685 175.510 0.091 0.000 1.184 218 N CA -0.057 53.025 53.050 0.053 0.000 0.888 218 N CB 0.691 39.194 38.487 0.027 0.000 1.038 218 N HN -0.006 nan 8.380 nan 0.000 0.517 219 E N 0.932 121.200 120.200 0.115 0.000 2.051 219 E HA -0.056 4.294 4.350 -0.000 0.000 0.192 219 E C 1.562 178.275 176.600 0.189 0.000 0.991 219 E CA 0.721 57.232 56.400 0.185 0.000 0.799 219 E CB -0.174 29.654 29.700 0.213 0.000 0.748 219 E HN 0.206 nan 8.360 nan 0.000 0.449 220 L N 0.906 122.197 121.223 0.113 0.000 2.187 220 L HA -0.170 4.170 4.340 -0.000 0.000 0.213 220 L C 2.252 179.123 176.870 0.002 0.000 1.100 220 L CA 1.902 56.761 54.840 0.031 0.000 0.765 220 L CB -0.494 41.550 42.059 -0.025 0.000 0.904 220 L HN 0.271 nan 8.230 nan 0.000 0.437 221 Q N -2.224 117.602 119.800 0.044 0.000 2.137 221 Q HA -0.240 4.100 4.340 -0.000 0.000 0.198 221 Q C 2.191 178.236 176.000 0.075 0.000 0.960 221 Q CA 1.354 57.177 55.803 0.034 0.000 0.847 221 Q CB -0.285 28.480 28.738 0.046 0.000 0.915 221 Q HN 0.617 nan 8.270 nan 0.000 0.448 222 Y N 0.517 120.821 120.300 0.006 0.000 2.145 222 Y HA -0.226 4.324 4.550 -0.000 0.000 0.286 222 Y C 1.978 177.895 175.900 0.029 0.000 1.145 222 Y CA 1.421 59.536 58.100 0.025 0.000 1.148 222 Y CB -0.439 38.050 38.460 0.049 0.000 0.981 222 Y HN -0.074 nan 8.280 nan 0.000 0.507 223 V N 0.614 120.527 119.914 -0.002 0.000 2.287 223 V HA -0.325 3.794 4.120 -0.000 0.000 0.248 223 V C 2.133 178.102 176.094 -0.208 0.000 1.053 223 V CA 2.321 64.542 62.300 -0.131 0.000 1.027 223 V CB -0.691 31.083 31.823 -0.082 0.000 0.646 223 V HN 0.383 nan 8.190 nan 0.000 0.447 224 D N -0.722 119.583 120.400 -0.158 0.000 2.149 224 D HA -0.217 4.423 4.640 -0.000 0.000 0.198 224 D C 2.173 178.409 176.300 -0.106 0.000 0.990 224 D CA 1.500 55.421 54.000 -0.132 0.000 0.839 224 D CB -0.182 40.552 40.800 -0.109 0.000 0.948 224 D HN 0.580 nan 8.370 nan 0.000 0.460 225 Q N 0.230 119.957 119.800 -0.122 0.000 2.046 225 Q HA -0.093 4.247 4.340 -0.000 0.000 0.200 225 Q C 2.369 178.277 176.000 -0.154 0.000 0.975 225 Q CA 0.704 56.439 55.803 -0.113 0.000 0.836 225 Q CB -0.053 28.626 28.738 -0.097 0.000 0.896 225 Q HN 0.288 nan 8.270 nan 0.000 0.428 226 L N 0.533 121.604 121.223 -0.254 0.000 2.141 226 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 226 L C 2.401 179.181 176.870 -0.151 0.000 1.094 226 L CA 0.549 55.261 54.840 -0.213 0.000 0.763 226 L CB -0.256 41.644 42.059 -0.265 0.000 0.908 226 L HN 0.313 nan 8.230 nan 0.000 0.437 227 L N 0.352 121.459 121.223 -0.194 0.000 2.275 227 L HA -0.197 4.142 4.340 -0.000 0.000 0.215 227 L C 3.084 179.898 176.870 -0.092 0.000 1.119 227 L CA 1.200 55.921 54.840 -0.198 0.000 0.790 227 L CB -0.657 41.202 42.059 -0.333 0.000 0.919 227 L HN 0.264 nan 8.230 nan 0.000 0.443 228 K N 0.167 120.525 120.400 -0.071 0.000 2.116 228 K HA -0.112 4.208 4.320 -0.000 0.000 0.203 228 K C 1.806 178.393 176.600 -0.022 0.000 1.052 228 K CA 1.120 57.387 56.287 -0.033 0.000 0.952 228 K CB -0.519 31.966 32.500 -0.025 0.000 0.729 228 K HN 0.394 nan 8.250 nan 0.000 0.446 229 E N -0.184 119.997 120.200 -0.033 0.000 2.204 229 E HA -0.069 4.280 4.350 -0.000 0.000 0.194 229 E C -0.251 176.351 176.600 0.003 0.000 0.989 229 E CA 1.007 57.398 56.400 -0.015 0.000 0.824 229 E CB 0.266 29.952 29.700 -0.024 0.000 0.756 229 E HN 0.588 nan 8.360 nan 0.000 0.477 230 D N -0.841 119.561 120.400 0.003 0.000 2.362 230 D HA -0.045 4.595 4.640 -0.000 0.000 0.228 230 D C -0.042 176.288 176.300 0.050 0.000 1.326 230 D CA -0.163 53.856 54.000 0.032 0.000 0.927 230 D CB 0.650 41.475 40.800 0.042 0.000 1.501 230 D HN -0.119 nan 8.370 nan 0.000 0.519 231 V N 4.186 124.144 119.914 0.073 0.000 3.186 231 V HA -0.031 4.089 4.120 -0.000 0.000 0.270 231 V C 1.684 177.953 176.094 0.291 0.000 1.149 231 V CA 1.550 63.946 62.300 0.159 0.000 1.160 231 V CB -0.370 31.540 31.823 0.145 0.000 0.758 231 V HN 0.451 nan 8.190 nan 0.000 0.516 232 R N 0.153 120.759 120.500 0.177 0.000 2.317 232 R HA 0.118 4.458 4.340 -0.000 0.000 0.208 232 R C 0.791 177.183 176.300 0.155 0.000 0.914 232 R CA -0.165 56.027 56.100 0.153 0.000 1.060 232 R CB -0.118 30.242 30.300 0.099 0.000 1.015 232 R HN 0.384 nan 8.270 nan 0.000 0.498 233 N N 1.828 120.623 118.700 0.158 0.000 2.400 233 N HA -0.079 4.661 4.740 -0.000 0.000 0.278 233 N C 0.450 176.050 175.510 0.149 0.000 1.247 233 N CA 0.286 53.404 53.050 0.114 0.000 0.970 233 N CB 0.490 39.017 38.487 0.068 0.000 1.312 233 N HN 0.054 nan 8.380 nan 0.000 0.488 234 N N 1.802 120.565 118.700 0.105 0.000 2.272 234 N HA -0.118 4.622 4.740 -0.000 0.000 0.185 234 N C 1.123 176.617 175.510 -0.026 0.000 1.014 234 N CA 1.323 54.421 53.050 0.081 0.000 0.870 234 N CB 0.245 38.742 38.487 0.018 0.000 0.975 234 N HN 0.369 nan 8.380 nan 0.000 0.433 235 S N -1.077 114.522 115.700 -0.167 0.000 2.383 235 S HA -0.055 4.415 4.470 -0.000 0.000 0.227 235 S C 1.951 176.089 174.600 -0.770 0.000 1.026 235 S CA 0.896 58.774 58.200 -0.536 0.000 0.981 235 S CB -0.166 62.609 63.200 -0.708 0.000 0.818 235 S HN 0.180 nan 8.310 nan 0.000 0.472 236 V N -0.113 119.499 119.914 -0.505 0.000 2.453 236 V HA -0.125 3.994 4.120 -0.000 0.000 0.247 236 V C 1.833 177.704 176.094 -0.371 0.000 1.048 236 V CA 1.248 63.256 62.300 -0.486 0.000 1.049 236 V CB -0.777 30.859 31.823 -0.312 0.000 0.672 236 V HN 0.569 nan 8.190 nan 0.000 0.457 237 W N 0.595 121.750 121.300 -0.242 0.000 2.374 237 W HA -0.151 4.509 4.660 -0.000 0.000 0.288 237 W C 2.486 178.920 176.519 -0.141 0.000 1.218 237 W CA 1.686 58.898 57.345 -0.221 0.000 1.245 237 W CB -0.503 28.851 29.460 -0.177 0.000 1.126 237 W HN 0.311 nan 8.180 nan 0.000 0.545 238 N N 0.100 118.824 118.700 0.040 0.000 2.142 238 N HA -0.235 4.504 4.740 -0.000 0.000 0.186 238 N C 1.745 177.293 175.510 0.064 0.000 1.023 238 N CA 1.613 54.687 53.050 0.040 0.000 0.852 238 N CB -0.308 38.116 38.487 -0.106 0.000 0.998 238 N HN 0.006 nan 8.380 nan 0.000 0.424 239 Q N 0.800 120.521 119.800 -0.131 0.000 2.124 239 Q HA -0.060 4.280 4.340 -0.000 0.000 0.202 239 Q C 2.086 178.210 176.000 0.208 0.000 0.977 239 Q CA 1.388 57.202 55.803 0.018 0.000 0.850 239 Q CB -0.231 28.416 28.738 -0.152 0.000 0.901 239 Q HN 0.310 nan 8.270 nan 0.000 0.429 240 R N -0.916 119.617 120.500 0.056 0.000 2.083 240 R HA -0.212 4.128 4.340 -0.000 0.000 0.237 240 R C 2.357 178.810 176.300 0.255 0.000 1.137 240 R CA 1.733 57.859 56.100 0.044 0.000 0.951 240 R CB -0.541 29.625 30.300 -0.223 0.000 0.851 240 R HN 0.525 nan 8.270 nan 0.000 0.434 241 H N -0.323 118.948 119.070 0.336 0.000 2.421 241 H HA -0.175 4.381 4.556 -0.000 0.000 0.298 241 H C 1.823 177.390 175.328 0.398 0.000 1.087 241 H CA 1.761 58.121 56.048 0.521 0.000 1.330 241 H CB -0.204 29.874 29.762 0.527 0.000 1.388 241 H HN 0.242 nan 8.280 nan 0.000 0.526 242 F N 1.106 121.246 119.950 0.317 0.000 2.075 242 F HA -0.177 4.349 4.527 -0.000 0.000 0.297 242 F C 2.343 178.281 175.800 0.230 0.000 1.113 242 F CA 1.464 59.627 58.000 0.271 0.000 1.218 242 F CB -0.844 38.307 39.000 0.251 0.000 0.984 242 F HN -0.047 nan 8.300 nan 0.000 0.472 243 V N 1.234 121.232 119.914 0.139 0.000 2.237 243 V HA -0.331 3.789 4.120 -0.000 0.000 0.245 243 V C 2.536 178.509 176.094 -0.202 0.000 1.046 243 V CA 2.353 64.670 62.300 0.027 0.000 1.007 243 V CB -0.716 31.206 31.823 0.164 0.000 0.638 243 V HN 0.398 nan 8.190 nan 0.000 0.445 244 I N 1.120 121.588 120.570 -0.169 0.000 2.127 244 I HA -0.251 3.919 4.170 -0.000 0.000 0.241 244 I C 2.623 178.460 176.117 -0.466 0.000 1.075 244 I CA 2.066 63.152 61.300 -0.357 0.000 1.334 244 I CB -0.606 37.127 38.000 -0.446 0.000 1.040 244 I HN 0.503 nan 8.210 nan 0.000 0.405 245 S N 0.300 115.778 115.700 -0.369 0.000 2.507 245 S HA -0.080 4.390 4.470 -0.000 0.000 0.235 245 S C 1.422 175.831 174.600 -0.317 0.000 0.988 245 S CA 0.860 58.894 58.200 -0.277 0.000 0.944 245 S CB -0.393 62.705 63.200 -0.171 0.000 0.762 245 S HN 0.442 nan 8.310 nan 0.000 0.526 246 N N 0.950 119.348 118.700 -0.504 0.000 2.205 246 N HA 0.122 4.862 4.740 -0.000 0.000 0.201 246 N C 1.081 176.028 175.510 -0.937 0.000 1.128 246 N CA 1.056 53.656 53.050 -0.750 0.000 0.867 246 N CB 0.941 38.736 38.487 -1.153 0.000 0.996 246 N HN 0.805 nan 8.380 nan 0.000 0.503 247 T N -2.695 111.443 114.554 -0.695 0.000 2.995 247 T HA -0.004 4.345 4.350 -0.000 0.000 0.170 247 T C 1.958 176.431 174.700 -0.379 0.000 0.844 247 T CA 0.912 62.665 62.100 -0.579 0.000 1.137 247 T CB -0.692 67.888 68.868 -0.479 0.000 2.193 247 T HN -0.001 nan 8.240 nan 0.000 0.384 248 T N -0.214 114.145 114.554 -0.325 0.000 2.821 248 T HA 0.386 4.736 4.350 -0.000 0.000 0.267 248 T C 1.522 176.065 174.700 -0.262 0.000 1.046 248 T CA 1.179 63.122 62.100 -0.261 0.000 1.139 248 T CB -1.426 67.298 68.868 -0.241 0.000 0.871 248 T HN 1.822 nan 8.240 nan 0.000 0.454 249 G N 0.106 108.696 108.800 -0.349 0.000 2.710 249 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.668 249 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.668 249 G C -0.249 174.439 174.900 -0.353 0.000 1.320 249 G CA -0.177 44.755 45.100 -0.279 0.000 0.860 249 G HN 0.368 nan 8.290 nan 0.000 0.538 250 Y N 0.498 120.749 120.300 -0.081 0.000 2.467 250 Y HA 0.266 4.816 4.550 -0.000 0.000 0.250 250 Y C 2.712 178.597 175.900 -0.024 0.000 1.155 250 Y CA 0.916 58.985 58.100 -0.053 0.000 1.249 250 Y CB 0.699 39.129 38.460 -0.051 0.000 1.146 250 Y HN 0.716 nan 8.280 nan 0.000 0.524 251 S N -1.168 114.582 115.700 0.084 0.000 2.481 251 S HA -0.059 4.410 4.470 -0.000 0.000 0.231 251 S C 0.822 175.444 174.600 0.037 0.000 0.996 251 S CA 0.588 58.824 58.200 0.061 0.000 0.942 251 S CB -1.071 62.149 63.200 0.032 0.000 0.768 251 S HN 0.429 nan 8.310 nan 0.000 0.520 252 D N 2.066 122.471 120.400 0.008 0.000 2.359 252 D HA 0.340 4.980 4.640 -0.000 0.000 0.250 252 D C 1.124 177.438 176.300 0.023 0.000 1.264 252 D CA -0.556 53.443 54.000 -0.002 0.000 0.911 252 D CB -0.163 40.615 40.800 -0.038 0.000 1.056 252 D HN 0.298 nan 8.370 nan 0.000 0.499 253 R N 1.472 121.995 120.500 0.039 0.000 2.204 253 R HA -0.227 4.113 4.340 -0.000 0.000 0.253 253 R C 2.616 178.943 176.300 0.045 0.000 1.172 253 R CA 1.567 57.702 56.100 0.058 0.000 0.994 253 R CB -0.362 29.972 30.300 0.057 0.000 0.874 253 R HN 0.623 nan 8.270 nan 0.000 0.462 254 A N 0.565 123.398 122.820 0.022 0.000 1.929 254 A HA -0.059 4.260 4.320 -0.000 0.000 0.216 254 A C 2.423 180.012 177.584 0.010 0.000 1.176 254 A CA 1.112 53.157 52.037 0.013 0.000 0.628 254 A CB -0.247 18.752 19.000 -0.002 0.000 0.816 254 A HN 0.105 nan 8.150 nan 0.000 0.444 255 V N -0.236 119.675 119.914 -0.005 0.000 2.323 255 V HA -0.194 3.926 4.120 -0.000 0.000 0.244 255 V C 2.451 178.570 176.094 0.042 0.000 1.041 255 V CA 1.755 64.040 62.300 -0.025 0.000 1.025 255 V CB -0.856 30.905 31.823 -0.103 0.000 0.656 255 V HN 0.559 nan 8.190 nan 0.000 0.451 256 L N 0.937 122.211 121.223 0.086 0.000 2.013 256 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 256 L C 2.649 179.571 176.870 0.088 0.000 1.073 256 L CA 2.632 57.556 54.840 0.139 0.000 0.753 256 L CB -0.894 41.236 42.059 0.118 0.000 0.890 256 L HN 0.407 nan 8.230 nan 0.000 0.432 257 E N -0.421 119.818 120.200 0.064 0.000 2.077 257 E HA -0.273 4.077 4.350 -0.000 0.000 0.193 257 E C 2.510 179.148 176.600 0.064 0.000 0.989 257 E CA 1.408 57.839 56.400 0.052 0.000 0.800 257 E CB -0.416 29.312 29.700 0.047 0.000 0.746 257 E HN 0.634 nan 8.360 nan 0.000 0.452 258 R N -0.270 120.268 120.500 0.063 0.000 2.081 258 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 258 R C 2.437 178.816 176.300 0.132 0.000 1.131 258 R CA 1.836 57.977 56.100 0.069 0.000 0.960 258 R CB -0.225 30.090 30.300 0.024 0.000 0.856 258 R HN 0.267 nan 8.270 nan 0.000 0.436 259 E N 0.143 120.443 120.200 0.165 0.000 2.047 259 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 259 E C 2.110 178.891 176.600 0.302 0.000 0.987 259 E CA 1.122 57.704 56.400 0.303 0.000 0.799 259 E CB -0.347 29.594 29.700 0.401 0.000 0.752 259 E HN 0.177 nan 8.360 nan 0.000 0.449 260 V N 1.458 121.463 119.914 0.151 0.000 2.392 260 V HA -0.260 3.860 4.120 -0.000 0.000 0.249 260 V C 2.513 178.643 176.094 0.060 0.000 1.059 260 V CA 1.823 64.157 62.300 0.058 0.000 1.051 260 V CB -0.436 31.363 31.823 -0.041 0.000 0.658 260 V HN 0.191 nan 8.190 nan 0.000 0.455 261 Q N -0.722 119.130 119.800 0.087 0.000 2.079 261 Q HA -0.202 4.138 4.340 -0.000 0.000 0.200 261 Q C 2.036 178.103 176.000 0.111 0.000 0.974 261 Q CA 1.888 57.733 55.803 0.069 0.000 0.840 261 Q CB -0.605 28.175 28.738 0.070 0.000 0.898 261 Q HN 0.734 nan 8.270 nan 0.000 0.430 262 Y N 0.188 120.523 120.300 0.058 0.000 2.181 262 Y HA -0.201 4.349 4.550 -0.000 0.000 0.288 262 Y C 1.996 177.962 175.900 0.110 0.000 1.146 262 Y CA 2.215 60.358 58.100 0.072 0.000 1.164 262 Y CB -0.473 38.038 38.460 0.086 0.000 0.982 262 Y HN 0.126 nan 8.280 nan 0.000 0.515 263 T N 1.210 115.867 114.554 0.172 0.000 2.737 263 T HA -0.164 4.186 4.350 -0.000 0.000 0.265 263 T C 2.043 176.652 174.700 -0.151 0.000 1.038 263 T CA 1.710 63.861 62.100 0.085 0.000 1.144 263 T CB -0.588 68.411 68.868 0.219 0.000 0.866 263 T HN 0.313 nan 8.240 nan 0.000 0.434 264 L N 0.917 122.048 121.223 -0.152 0.000 2.127 264 L HA -0.115 4.225 4.340 -0.000 0.000 0.211 264 L C 2.851 179.623 176.870 -0.164 0.000 1.089 264 L CA 1.037 55.747 54.840 -0.216 0.000 0.757 264 L CB -0.507 41.453 42.059 -0.165 0.000 0.899 264 L HN 0.176 nan 8.230 nan 0.000 0.434 265 E N -0.345 119.775 120.200 -0.133 0.000 2.072 265 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 265 E C 2.256 178.776 176.600 -0.134 0.000 0.985 265 E CA 1.143 57.474 56.400 -0.116 0.000 0.801 265 E CB -0.183 29.451 29.700 -0.109 0.000 0.750 265 E HN 0.393 nan 8.360 nan 0.000 0.452 266 M N 0.154 119.631 119.600 -0.205 0.000 2.175 266 M HA -0.033 4.447 4.480 -0.000 0.000 0.264 266 M C 2.459 178.704 176.300 -0.091 0.000 1.063 266 M CA 0.935 56.152 55.300 -0.138 0.000 1.119 266 M CB -0.835 31.721 32.600 -0.072 0.000 1.377 266 M HN 0.070 nan 8.290 nan 0.000 0.415 267 I N 0.659 121.122 120.570 -0.179 0.000 2.286 267 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 267 I C 2.880 179.010 176.117 0.022 0.000 1.115 267 I CA 1.711 62.896 61.300 -0.191 0.000 1.392 267 I CB -0.722 36.980 38.000 -0.497 0.000 1.065 267 I HN 0.347 nan 8.210 nan 0.000 0.418 268 K N 0.706 121.129 120.400 0.038 0.000 2.148 268 K HA -0.128 4.192 4.320 -0.000 0.000 0.204 268 K C 1.831 178.528 176.600 0.163 0.000 1.050 268 K CA 1.243 57.656 56.287 0.210 0.000 0.942 268 K CB -0.932 31.625 32.500 0.094 0.000 0.724 268 K HN 0.157 nan 8.250 nan 0.000 0.446 269 L N -0.456 120.805 121.223 0.063 0.000 2.109 269 L HA 0.082 4.422 4.340 -0.000 0.000 0.207 269 L C 0.494 177.388 176.870 0.040 0.000 1.086 269 L CA 1.070 55.934 54.840 0.040 0.000 0.760 269 L CB 0.538 42.606 42.059 0.015 0.000 0.910 269 L HN 0.157 nan 8.230 nan 0.000 0.437 270 V N 0.693 120.641 119.914 0.057 0.000 2.558 270 V HA 0.202 4.322 4.120 -0.000 0.000 0.261 270 V C -1.598 174.577 176.094 0.136 0.000 0.958 270 V CA -0.775 61.575 62.300 0.083 0.000 0.852 270 V CB 1.360 33.233 31.823 0.084 0.000 1.067 270 V HN 0.033 nan 8.190 nan 0.000 0.468 271 P HA -0.170 nan 4.420 nan 0.000 0.219 271 P C 0.518 178.096 177.300 0.463 0.000 1.146 271 P CA 1.200 64.493 63.100 0.321 0.000 0.808 271 P CB 0.303 32.153 31.700 0.251 0.000 0.779 272 H N 0.432 119.669 119.070 0.279 0.000 2.726 272 H HA 0.365 4.921 4.556 -0.000 0.000 0.244 272 H C -0.501 175.010 175.328 0.306 0.000 1.669 272 H CA -0.483 55.786 56.048 0.368 0.000 1.293 272 H CB -0.983 28.916 29.762 0.227 0.000 1.640 272 H HN -0.113 nan 8.280 nan 0.000 0.553 273 N N 2.955 121.722 118.700 0.112 0.000 2.607 273 N HA -0.001 4.738 4.740 -0.000 0.000 0.271 273 N C 0.557 175.830 175.510 -0.395 0.000 1.142 273 N CA -0.268 52.720 53.050 -0.103 0.000 0.810 273 N CB 0.993 39.452 38.487 -0.047 0.000 1.306 273 N HN 0.689 nan 8.380 nan 0.000 0.536 274 E N 1.336 121.072 120.200 -0.773 0.000 2.097 274 E HA -0.160 4.190 4.350 -0.000 0.000 0.196 274 E C 0.810 177.134 176.600 -0.459 0.000 1.000 274 E CA 1.394 57.242 56.400 -0.921 0.000 0.804 274 E CB 0.381 29.690 29.700 -0.651 0.000 0.740 274 E HN 0.577 nan 8.360 nan 0.000 0.454 275 S N 0.344 115.797 115.700 -0.412 0.000 2.359 275 S HA -0.227 4.243 4.470 -0.000 0.000 0.224 275 S C 2.049 176.116 174.600 -0.889 0.000 1.035 275 S CA 1.206 59.102 58.200 -0.507 0.000 1.018 275 S CB -0.337 62.598 63.200 -0.441 0.000 0.876 275 S HN 0.481 nan 8.310 nan 0.000 0.448 276 A N 0.509 122.671 122.820 -1.097 0.000 1.877 276 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 276 A C 1.878 179.044 177.584 -0.696 0.000 1.186 276 A CA 1.447 52.684 52.037 -1.334 0.000 0.620 276 A CB -1.104 17.346 19.000 -0.917 0.000 0.822 276 A HN 0.674 nan 8.150 nan 0.000 0.443 277 W N 0.481 121.542 121.300 -0.398 0.000 2.363 277 W HA -0.105 4.555 4.660 -0.000 0.000 0.296 277 W C 2.214 178.665 176.519 -0.114 0.000 1.212 277 W CA 1.062 58.313 57.345 -0.158 0.000 1.260 277 W CB -0.253 29.140 29.460 -0.113 0.000 1.131 277 W HN 0.335 nan 8.180 nan 0.000 0.530 278 N N -0.738 117.956 118.700 -0.011 0.000 2.188 278 N HA -0.224 4.516 4.740 -0.000 0.000 0.184 278 N C 1.429 176.926 175.510 -0.021 0.000 1.018 278 N CA 1.427 54.458 53.050 -0.031 0.000 0.858 278 N CB -0.901 37.536 38.487 -0.083 0.000 0.989 278 N HN 0.233 nan 8.380 nan 0.000 0.426 279 Y N 1.731 121.918 120.300 -0.188 0.000 2.133 279 Y HA -0.125 4.425 4.550 -0.000 0.000 0.287 279 Y C 2.340 178.220 175.900 -0.034 0.000 1.134 279 Y CA 0.919 58.972 58.100 -0.078 0.000 1.133 279 Y CB -0.662 37.779 38.460 -0.032 0.000 0.987 279 Y HN -0.065 nan 8.280 nan 0.000 0.502 280 L N 1.311 122.513 121.223 -0.034 0.000 1.990 280 L HA -0.241 4.099 4.340 -0.000 0.000 0.213 280 L C 2.435 179.326 176.870 0.034 0.000 1.072 280 L CA 2.478 57.301 54.840 -0.029 0.000 0.755 280 L CB -1.016 41.051 42.059 0.012 0.000 0.889 280 L HN 0.301 nan 8.230 nan 0.000 0.432 281 K N -1.125 119.340 120.400 0.109 0.000 2.148 281 K HA -0.092 4.228 4.320 -0.000 0.000 0.204 281 K C 1.980 178.487 176.600 -0.155 0.000 1.050 281 K CA 1.121 57.350 56.287 -0.095 0.000 0.942 281 K CB -0.512 31.808 32.500 -0.299 0.000 0.724 281 K HN 0.514 nan 8.250 nan 0.000 0.446 282 G N 2.177 110.874 108.800 -0.172 0.000 2.421 282 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.216 282 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.216 282 G C 1.466 176.206 174.900 -0.267 0.000 1.171 282 G CA 1.107 46.081 45.100 -0.209 0.000 0.775 282 G HN 0.526 nan 8.290 nan 0.000 0.543 283 I N -2.212 118.114 120.570 -0.407 0.000 3.291 283 I HA 0.273 4.443 4.170 -0.000 0.000 0.279 283 I C 1.835 177.770 176.117 -0.304 0.000 1.294 283 I CA 0.711 61.703 61.300 -0.513 0.000 1.428 283 I CB -0.031 37.474 38.000 -0.824 0.000 1.070 283 I HN 0.109 nan 8.210 nan 0.000 0.478 284 L N 0.553 121.654 121.223 -0.203 0.000 2.685 284 L HA 0.083 4.423 4.340 -0.000 0.000 0.235 284 L C 2.647 179.507 176.870 -0.016 0.000 1.070 284 L CA 0.336 55.102 54.840 -0.123 0.000 0.888 284 L CB -0.270 41.689 42.059 -0.167 0.000 1.203 284 L HN 0.243 nan 8.230 nan 0.000 0.499 285 Q N 0.261 120.025 119.800 -0.060 0.000 2.152 285 Q HA -0.262 4.078 4.340 -0.000 0.000 0.206 285 Q C 0.886 176.886 176.000 0.001 0.000 0.985 285 Q CA 2.176 57.954 55.803 -0.041 0.000 0.863 285 Q CB -0.319 28.367 28.738 -0.086 0.000 0.904 285 Q HN 0.330 nan 8.270 nan 0.000 0.422 286 D N 0.206 120.606 120.400 -0.001 0.000 2.289 286 D HA -0.034 4.606 4.640 -0.000 0.000 0.207 286 D C 1.862 178.192 176.300 0.050 0.000 0.966 286 D CA 0.546 54.558 54.000 0.019 0.000 0.868 286 D CB 0.087 40.893 40.800 0.010 0.000 0.943 286 D HN 0.340 nan 8.370 nan 0.000 0.514 287 R N 0.239 120.792 120.500 0.089 0.000 2.119 287 R HA 0.202 4.542 4.340 -0.000 0.000 0.222 287 R C 0.942 177.320 176.300 0.130 0.000 1.088 287 R CA 0.823 57.006 56.100 0.138 0.000 0.984 287 R CB -0.183 30.278 30.300 0.269 0.000 0.884 287 R HN 0.073 nan 8.270 nan 0.000 0.447 288 G N 1.316 110.211 108.800 0.158 0.000 3.152 288 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.666 288 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.666 288 G C 0.281 175.311 174.900 0.218 0.000 1.205 288 G CA -0.635 44.536 45.100 0.119 0.000 1.178 288 G HN 0.095 nan 8.290 nan 0.000 0.510 289 L N 1.436 122.778 121.223 0.197 0.000 2.127 289 L HA -0.164 4.176 4.340 -0.000 0.000 0.211 289 L C 3.074 180.099 176.870 0.258 0.000 1.089 289 L CA 2.241 57.245 54.840 0.272 0.000 0.757 289 L CB -0.415 41.740 42.059 0.160 0.000 0.899 289 L HN 0.838 nan 8.230 nan 0.000 0.434 290 S N -0.413 115.369 115.700 0.136 0.000 2.481 290 S HA -0.130 4.340 4.470 -0.000 0.000 0.231 290 S C 1.837 176.450 174.600 0.022 0.000 0.996 290 S CA 0.394 58.647 58.200 0.087 0.000 0.942 290 S CB -0.294 62.942 63.200 0.059 0.000 0.768 290 S HN 0.408 nan 8.310 nan 0.000 0.520 291 R N -0.108 120.348 120.500 -0.074 0.000 2.323 291 R HA 0.149 4.489 4.340 -0.000 0.000 0.198 291 R C -0.559 175.418 176.300 -0.538 0.000 0.988 291 R CA 0.378 56.288 56.100 -0.317 0.000 1.041 291 R CB -0.129 29.904 30.300 -0.444 0.000 0.926 291 R HN 0.525 nan 8.270 nan 0.000 0.476 292 Y N 0.170 120.493 120.300 0.037 0.000 2.747 292 Y HA 0.238 4.788 4.550 -0.000 0.000 0.362 292 Y C -1.554 174.362 175.900 0.026 0.000 1.026 292 Y CA -2.723 55.396 58.100 0.032 0.000 1.135 292 Y CB 0.837 39.320 38.460 0.038 0.000 1.175 292 Y HN -0.033 nan 8.280 nan 0.000 0.643 293 P HA -0.229 nan 4.420 nan 0.000 0.217 293 P C 0.645 177.986 177.300 0.068 0.000 1.151 293 P CA 1.629 64.770 63.100 0.069 0.000 0.849 293 P CB 0.559 32.281 31.700 0.037 0.000 0.787 294 N N -0.454 118.291 118.700 0.075 0.000 2.331 294 N HA -0.077 4.662 4.740 -0.000 0.000 0.180 294 N C 1.816 177.345 175.510 0.031 0.000 1.019 294 N CA 0.426 53.505 53.050 0.048 0.000 0.881 294 N CB -0.945 37.570 38.487 0.046 0.000 0.972 294 N HN 0.145 nan 8.380 nan 0.000 0.435 295 L N 1.023 122.277 121.223 0.051 0.000 2.027 295 L HA -0.038 4.302 4.340 -0.000 0.000 0.206 295 L C 2.042 178.890 176.870 -0.036 0.000 1.074 295 L CA 1.141 55.975 54.840 -0.010 0.000 0.745 295 L CB -0.944 41.121 42.059 0.010 0.000 0.898 295 L HN 0.048 nan 8.230 nan 0.000 0.433 296 L N 0.089 121.317 121.223 0.008 0.000 2.021 296 L HA -0.287 4.053 4.340 -0.000 0.000 0.215 296 L C 2.051 178.911 176.870 -0.016 0.000 1.074 296 L CA 2.315 57.148 54.840 -0.012 0.000 0.760 296 L CB -1.236 40.842 42.059 0.031 0.000 0.889 296 L HN 0.452 nan 8.230 nan 0.000 0.433 297 N N -1.276 117.426 118.700 0.003 0.000 2.216 297 N HA -0.124 4.616 4.740 -0.000 0.000 0.183 297 N C 1.749 177.248 175.510 -0.017 0.000 1.017 297 N CA 1.074 54.125 53.050 0.002 0.000 0.861 297 N CB -0.158 38.336 38.487 0.012 0.000 0.986 297 N HN 0.503 nan 8.380 nan 0.000 0.428 298 Q N 0.211 119.992 119.800 -0.031 0.000 2.170 298 Q HA -0.055 4.285 4.340 -0.000 0.000 0.203 298 Q C 1.780 177.745 176.000 -0.059 0.000 0.976 298 Q CA 0.824 56.598 55.803 -0.048 0.000 0.858 298 Q CB -0.017 28.685 28.738 -0.060 0.000 0.907 298 Q HN 0.452 nan 8.270 nan 0.000 0.433 299 L N 0.004 121.187 121.223 -0.066 0.000 2.044 299 L HA -0.151 4.189 4.340 -0.000 0.000 0.205 299 L C 2.224 179.079 176.870 -0.026 0.000 1.075 299 L CA 0.735 55.545 54.840 -0.051 0.000 0.747 299 L CB -0.360 41.636 42.059 -0.106 0.000 0.903 299 L HN 0.245 nan 8.230 nan 0.000 0.435 300 L N -0.162 121.045 121.223 -0.027 0.000 2.187 300 L HA -0.244 4.096 4.340 -0.000 0.000 0.213 300 L C 1.961 178.827 176.870 -0.005 0.000 1.100 300 L CA 0.952 55.787 54.840 -0.007 0.000 0.765 300 L CB -0.544 41.521 42.059 0.011 0.000 0.904 300 L HN 0.342 nan 8.230 nan 0.000 0.437 301 D N -0.323 120.068 120.400 -0.016 0.000 2.277 301 D HA -0.058 4.582 4.640 -0.000 0.000 0.208 301 D C 2.338 178.620 176.300 -0.031 0.000 0.962 301 D CA 0.854 54.841 54.000 -0.022 0.000 0.865 301 D CB 0.185 40.965 40.800 -0.034 0.000 0.939 301 D HN 0.348 nan 8.370 nan 0.000 0.510 302 L N 0.434 121.639 121.223 -0.031 0.000 2.131 302 L HA -0.083 4.257 4.340 -0.000 0.000 0.206 302 L C 2.578 179.479 176.870 0.053 0.000 1.087 302 L CA 0.546 55.370 54.840 -0.027 0.000 0.767 302 L CB -0.305 41.758 42.059 0.007 0.000 0.917 302 L HN -0.055 nan 8.230 nan 0.000 0.441 303 Q N 0.161 119.984 119.800 0.038 0.000 2.182 303 Q HA -0.264 4.076 4.340 -0.000 0.000 0.213 303 Q C -0.428 175.597 176.000 0.042 0.000 1.000 303 Q CA 2.391 58.212 55.803 0.032 0.000 0.889 303 Q CB -0.838 27.903 28.738 0.005 0.000 0.932 303 Q HN 0.361 nan 8.270 nan 0.000 0.415 304 P HA -0.202 nan 4.420 nan 0.000 0.213 304 P C 1.317 178.657 177.300 0.068 0.000 1.176 304 P CA 2.471 65.597 63.100 0.043 0.000 0.919 304 P CB -0.069 31.652 31.700 0.036 0.000 0.791 305 S N -2.888 112.888 115.700 0.127 0.000 2.527 305 S HA -0.011 4.459 4.470 -0.000 0.000 0.225 305 S C 1.449 176.160 174.600 0.185 0.000 1.046 305 S CA 0.130 58.427 58.200 0.161 0.000 0.929 305 S CB -1.491 61.847 63.200 0.229 0.000 0.851 305 S HN 0.104 nan 8.310 nan 0.000 0.565 306 H N 2.423 121.523 119.070 0.050 0.000 2.689 306 H HA 0.496 5.052 4.556 -0.000 0.000 0.290 306 H C 0.564 175.951 175.328 0.098 0.000 1.089 306 H CA -0.109 55.989 56.048 0.084 0.000 1.194 306 H CB -0.967 28.856 29.762 0.101 0.000 1.289 306 H HN 0.344 nan 8.280 nan 0.000 0.616 307 S N 0.897 116.683 115.700 0.143 0.000 2.584 307 S HA 0.413 4.883 4.470 -0.000 0.000 0.270 307 S C 0.292 174.921 174.600 0.049 0.000 1.346 307 S CA 0.074 58.313 58.200 0.065 0.000 1.018 307 S CB 0.311 63.520 63.200 0.014 0.000 0.899 307 S HN 0.603 nan 8.310 nan 0.000 0.542 308 S N 2.483 118.161 115.700 -0.037 0.000 2.611 308 S HA 0.442 4.912 4.470 -0.000 0.000 0.270 308 S C -2.679 171.755 174.600 -0.277 0.000 1.131 308 S CA -0.903 57.253 58.200 -0.073 0.000 0.826 308 S CB 1.266 64.501 63.200 0.058 0.000 1.095 308 S HN 0.460 nan 8.310 nan 0.000 0.461 309 P HA -0.097 nan 4.420 nan 0.000 0.220 309 P C 0.985 177.972 177.300 -0.522 0.000 1.148 309 P CA 1.255 64.084 63.100 -0.452 0.000 0.803 309 P CB -0.295 31.151 31.700 -0.424 0.000 0.782 310 Y N -0.229 119.815 120.300 -0.428 0.000 2.200 310 Y HA -0.106 4.444 4.550 -0.000 0.000 0.290 310 Y C 2.846 178.135 175.900 -1.018 0.000 1.137 310 Y CA 0.299 57.979 58.100 -0.700 0.000 1.163 310 Y CB -1.003 36.841 38.460 -1.026 0.000 0.988 310 Y HN -0.140 nan 8.280 nan 0.000 0.518 311 L N -0.147 120.455 121.223 -1.034 0.000 2.005 311 L HA -0.217 4.123 4.340 -0.000 0.000 0.207 311 L C 2.120 178.752 176.870 -0.395 0.000 1.072 311 L CA 1.132 55.423 54.840 -0.914 0.000 0.744 311 L CB -0.351 41.427 42.059 -0.468 0.000 0.895 311 L HN 0.199 nan 8.230 nan 0.000 0.433 312 I N 0.610 120.981 120.570 -0.332 0.000 2.194 312 I HA -0.296 3.874 4.170 -0.000 0.000 0.246 312 I C 2.877 178.830 176.117 -0.273 0.000 1.093 312 I CA 1.629 62.767 61.300 -0.270 0.000 1.355 312 I CB -1.936 35.877 38.000 -0.311 0.000 1.046 312 I HN 0.343 nan 8.210 nan 0.000 0.413 313 A N 0.500 123.145 122.820 -0.292 0.000 1.902 313 A HA -0.241 4.079 4.320 -0.000 0.000 0.217 313 A C 2.383 179.932 177.584 -0.058 0.000 1.181 313 A CA 1.321 53.239 52.037 -0.198 0.000 0.623 313 A CB -1.137 17.852 19.000 -0.018 0.000 0.818 313 A HN 0.374 nan 8.150 nan 0.000 0.443 314 F N 0.483 120.320 119.950 -0.189 0.000 2.095 314 F HA -0.213 4.314 4.527 -0.000 0.000 0.298 314 F C 2.064 177.775 175.800 -0.147 0.000 1.104 314 F CA 1.719 59.660 58.000 -0.099 0.000 1.232 314 F CB -0.136 38.838 39.000 -0.045 0.000 0.987 314 F HN 0.155 nan 8.300 nan 0.000 0.475 315 L N -0.560 120.710 121.223 0.078 0.000 2.013 315 L HA -0.287 4.053 4.340 -0.000 0.000 0.212 315 L C 2.309 178.991 176.870 -0.312 0.000 1.073 315 L CA 1.245 55.961 54.840 -0.206 0.000 0.753 315 L CB -1.031 40.872 42.059 -0.259 0.000 0.890 315 L HN 0.023 nan 8.230 nan 0.000 0.432 316 V N -0.279 119.552 119.914 -0.138 0.000 2.392 316 V HA -0.315 3.804 4.120 -0.000 0.000 0.249 316 V C 2.099 178.188 176.094 -0.010 0.000 1.059 316 V CA 1.963 64.245 62.300 -0.029 0.000 1.051 316 V CB -0.600 31.189 31.823 -0.057 0.000 0.658 316 V HN 0.479 nan 8.190 nan 0.000 0.455 317 D N -0.243 120.132 120.400 -0.042 0.000 2.178 317 D HA -0.065 4.575 4.640 -0.000 0.000 0.202 317 D C 2.128 178.407 176.300 -0.036 0.000 0.974 317 D CA 1.173 55.143 54.000 -0.051 0.000 0.841 317 D CB 0.048 40.757 40.800 -0.152 0.000 0.953 317 D HN 0.414 nan 8.370 nan 0.000 0.478 318 I N 0.271 120.817 120.570 -0.041 0.000 2.163 318 I HA -0.285 3.885 4.170 -0.000 0.000 0.240 318 I C 2.309 178.442 176.117 0.026 0.000 1.081 318 I CA 1.057 62.354 61.300 -0.006 0.000 1.353 318 I CB -0.429 37.541 38.000 -0.050 0.000 1.054 318 I HN 0.028 nan 8.210 nan 0.000 0.407 319 Y N 0.638 120.951 120.300 0.022 0.000 2.207 319 Y HA -0.301 4.249 4.550 -0.000 0.000 0.287 319 Y C 2.693 178.555 175.900 -0.064 0.000 1.156 319 Y CA 1.059 59.144 58.100 -0.025 0.000 1.182 319 Y CB -0.197 38.237 38.460 -0.044 0.000 0.979 319 Y HN 0.267 nan 8.280 nan 0.000 0.521 320 E N 0.327 120.581 120.200 0.090 0.000 2.152 320 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 320 E C 1.588 178.195 176.600 0.012 0.000 0.983 320 E CA 1.071 57.470 56.400 -0.002 0.000 0.818 320 E CB -0.038 29.667 29.700 0.008 0.000 0.758 320 E HN 0.355 nan 8.360 nan 0.000 0.467 321 D N 0.093 120.516 120.400 0.039 0.000 2.117 321 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 321 D C 2.020 178.350 176.300 0.050 0.000 0.987 321 D CA 1.181 55.209 54.000 0.046 0.000 0.829 321 D CB 0.022 40.853 40.800 0.052 0.000 0.961 321 D HN 0.197 nan 8.370 nan 0.000 0.460 322 M N -0.326 119.310 119.600 0.061 0.000 2.065 322 M HA -0.161 4.319 4.480 -0.000 0.000 0.259 322 M C 2.454 178.772 176.300 0.029 0.000 1.071 322 M CA 1.192 56.526 55.300 0.056 0.000 1.109 322 M CB -0.522 32.132 32.600 0.090 0.000 1.313 322 M HN 0.062 nan 8.290 nan 0.000 0.408 323 L N 0.354 121.562 121.223 -0.025 0.000 2.081 323 L HA -0.214 4.125 4.340 -0.000 0.000 0.212 323 L C 3.049 179.988 176.870 0.115 0.000 1.080 323 L CA 1.871 56.668 54.840 -0.072 0.000 0.754 323 L CB -1.483 40.254 42.059 -0.538 0.000 0.893 323 L HN 0.478 nan 8.230 nan 0.000 0.433 324 E N 0.005 120.279 120.200 0.123 0.000 2.268 324 E HA -0.128 4.222 4.350 -0.000 0.000 0.195 324 E C 1.115 177.769 176.600 0.090 0.000 0.995 324 E CA 1.027 57.521 56.400 0.156 0.000 0.836 324 E CB -0.482 29.286 29.700 0.112 0.000 0.763 324 E HN 0.518 nan 8.360 nan 0.000 0.491 325 N N 0.489 119.228 118.700 0.066 0.000 2.761 325 N HA 0.286 5.026 4.740 -0.000 0.000 0.317 325 N C 0.308 175.841 175.510 0.039 0.000 1.546 325 N CA 0.693 53.769 53.050 0.044 0.000 1.015 325 N CB 0.781 39.287 38.487 0.032 0.000 1.343 325 N HN 0.559 nan 8.380 nan 0.000 0.504 326 Q N -0.477 119.352 119.800 0.049 0.000 2.398 326 Q HA -0.215 4.125 4.340 -0.000 0.000 0.367 326 Q C 0.870 176.886 176.000 0.027 0.000 1.337 326 Q CA 1.121 56.948 55.803 0.039 0.000 1.130 326 Q CB -2.884 25.870 28.738 0.027 0.000 1.320 326 Q HN 0.729 nan 8.270 nan 0.000 0.352 327 C N -1.386 117.930 119.300 0.027 0.000 2.553 327 C HA 0.827 5.287 4.460 -0.000 0.000 0.345 327 C C 0.793 175.789 174.990 0.010 0.000 1.369 327 C CA -0.171 58.858 59.018 0.018 0.000 2.447 327 C CB 0.649 28.401 27.740 0.021 0.000 2.358 327 C HN 1.321 nan 8.230 nan 0.000 0.676 328 D N -0.770 119.633 120.400 0.006 0.000 2.256 328 D HA 0.485 5.125 4.640 -0.000 0.000 0.250 328 D C 0.688 176.982 176.300 -0.009 0.000 1.093 328 D CA 0.665 54.665 54.000 -0.000 0.000 0.882 328 D CB -0.085 40.715 40.800 0.000 0.000 1.185 328 D HN 2.425 nan 8.370 nan 0.000 0.437 329 N N 0.509 119.201 118.700 -0.013 0.000 2.816 329 N HA -0.208 4.532 4.740 -0.000 0.000 0.247 329 N C 1.199 176.687 175.510 -0.036 0.000 1.100 329 N CA 1.486 54.521 53.050 -0.025 0.000 0.687 329 N CB -2.426 36.042 38.487 -0.031 0.000 1.003 329 N HN 0.880 nan 8.380 nan 0.000 0.554 330 K N -0.508 119.879 120.400 -0.022 0.000 2.000 330 K HA -0.243 4.077 4.320 -0.000 0.000 0.218 330 K C 2.596 179.172 176.600 -0.040 0.000 1.053 330 K CA 3.139 59.414 56.287 -0.021 0.000 0.946 330 K CB -0.322 32.185 32.500 0.011 0.000 0.723 330 K HN 1.010 nan 8.250 nan 0.000 0.446 331 E N 0.854 121.037 120.200 -0.028 0.000 2.267 331 E HA -0.260 4.090 4.350 -0.000 0.000 0.197 331 E C 1.490 178.053 176.600 -0.062 0.000 0.998 331 E CA 1.981 58.360 56.400 -0.034 0.000 0.830 331 E CB -0.861 28.826 29.700 -0.022 0.000 0.751 331 E HN 0.704 nan 8.360 nan 0.000 0.491 332 D N -0.739 119.616 120.400 -0.074 0.000 2.137 332 D HA -0.063 4.577 4.640 -0.000 0.000 0.202 332 D C 1.838 178.039 176.300 -0.165 0.000 0.970 332 D CA 0.783 54.723 54.000 -0.100 0.000 0.837 332 D CB 0.015 40.765 40.800 -0.084 0.000 0.981 332 D HN 0.310 nan 8.370 nan 0.000 0.475 333 I N 0.733 121.195 120.570 -0.180 0.000 2.142 333 I HA -0.170 4.000 4.170 -0.000 0.000 0.240 333 I C 2.434 178.373 176.117 -0.297 0.000 1.078 333 I CA 0.706 61.830 61.300 -0.294 0.000 1.343 333 I CB -1.219 36.666 38.000 -0.192 0.000 1.046 333 I HN 0.238 nan 8.210 nan 0.000 0.405 334 L N 2.080 123.190 121.223 -0.188 0.000 2.089 334 L HA -0.264 4.076 4.340 -0.000 0.000 0.213 334 L C 2.437 179.225 176.870 -0.137 0.000 1.079 334 L CA 2.687 57.435 54.840 -0.153 0.000 0.758 334 L CB -1.480 40.523 42.059 -0.093 0.000 0.891 334 L HN 0.416 nan 8.230 nan 0.000 0.433 335 N N -0.688 117.929 118.700 -0.137 0.000 2.270 335 N HA -0.190 4.550 4.740 -0.000 0.000 0.181 335 N C 1.939 177.361 175.510 -0.146 0.000 1.016 335 N CA 1.599 54.580 53.050 -0.115 0.000 0.870 335 N CB -0.588 37.842 38.487 -0.095 0.000 0.979 335 N HN 0.578 nan 8.380 nan 0.000 0.431 336 K N 0.115 120.366 120.400 -0.249 0.000 2.097 336 K HA 0.111 4.431 4.320 -0.000 0.000 0.205 336 K C 2.669 179.155 176.600 -0.191 0.000 1.050 336 K CA 1.060 57.159 56.287 -0.313 0.000 0.938 336 K CB -0.123 31.955 32.500 -0.705 0.000 0.718 336 K HN 0.456 nan 8.250 nan 0.000 0.442 337 A N 1.663 124.378 122.820 -0.175 0.000 1.832 337 A HA -0.124 4.196 4.320 -0.000 0.000 0.214 337 A C 2.134 179.707 177.584 -0.018 0.000 1.200 337 A CA 1.174 53.225 52.037 0.024 0.000 0.610 337 A CB -0.841 18.165 19.000 0.010 0.000 0.842 337 A HN 0.140 nan 8.150 nan 0.000 0.444 338 L N -0.511 120.683 121.223 -0.049 0.000 2.051 338 L HA -0.273 4.067 4.340 -0.000 0.000 0.214 338 L C 3.117 179.960 176.870 -0.045 0.000 1.076 338 L CA 1.998 56.813 54.840 -0.042 0.000 0.758 338 L CB -1.161 40.873 42.059 -0.042 0.000 0.890 338 L HN 0.656 nan 8.230 nan 0.000 0.433 339 E N 0.631 120.800 120.200 -0.051 0.000 2.110 339 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 339 E C 2.059 178.625 176.600 -0.057 0.000 0.988 339 E CA 1.590 57.960 56.400 -0.049 0.000 0.804 339 E CB -0.758 28.913 29.700 -0.050 0.000 0.745 339 E HN 0.545 nan 8.360 nan 0.000 0.458 340 L N -0.460 120.729 121.223 -0.056 0.000 2.072 340 L HA -0.109 4.230 4.340 -0.000 0.000 0.205 340 L C 2.866 179.619 176.870 -0.194 0.000 1.079 340 L CA 0.972 55.749 54.840 -0.104 0.000 0.752 340 L CB -0.347 41.672 42.059 -0.066 0.000 0.906 340 L HN 0.445 nan 8.230 nan 0.000 0.436 341 C N 0.037 119.243 119.300 -0.156 0.000 2.398 341 C HA -0.197 4.263 4.460 -0.000 0.000 0.276 341 C C 2.788 177.710 174.990 -0.113 0.000 1.222 341 C CA 1.190 60.111 59.018 -0.162 0.000 1.746 341 C CB -0.597 27.133 27.740 -0.017 0.000 2.039 341 C HN 0.514 nan 8.230 nan 0.000 0.470 342 E N 0.887 121.048 120.200 -0.065 0.000 2.150 342 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 342 E C 1.785 178.348 176.600 -0.062 0.000 0.985 342 E CA 1.150 57.529 56.400 -0.035 0.000 0.814 342 E CB -0.400 29.286 29.700 -0.024 0.000 0.752 342 E HN 0.636 nan 8.360 nan 0.000 0.466 343 I N -0.093 120.416 120.570 -0.103 0.000 2.315 343 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 343 I C 2.183 178.211 176.117 -0.149 0.000 1.117 343 I CA 0.670 61.904 61.300 -0.109 0.000 1.404 343 I CB -0.202 37.728 38.000 -0.118 0.000 1.071 343 I HN 0.141 nan 8.210 nan 0.000 0.419 344 L N 0.493 121.558 121.223 -0.262 0.000 2.005 344 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 344 L C 2.890 179.696 176.870 -0.106 0.000 1.072 344 L CA 1.421 56.038 54.840 -0.371 0.000 0.744 344 L CB -0.648 40.784 42.059 -1.044 0.000 0.895 344 L HN 0.218 nan 8.230 nan 0.000 0.433 345 A N 0.393 123.218 122.820 0.007 0.000 1.877 345 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 345 A C 2.566 180.198 177.584 0.081 0.000 1.186 345 A CA 2.532 54.663 52.037 0.157 0.000 0.620 345 A CB -0.765 18.338 19.000 0.172 0.000 0.822 345 A HN 0.345 nan 8.150 nan 0.000 0.443 346 K N -1.803 118.614 120.400 0.028 0.000 2.167 346 K HA 0.257 4.577 4.320 -0.000 0.000 0.203 346 K C 1.718 178.320 176.600 0.003 0.000 1.052 346 K CA 2.155 58.451 56.287 0.016 0.000 0.956 346 K CB -0.788 31.713 32.500 0.002 0.000 0.735 346 K HN 0.882 nan 8.250 nan 0.000 0.451 347 E N -0.510 119.681 120.200 -0.015 0.000 2.608 347 E HA 0.144 4.494 4.350 -0.000 0.000 0.204 347 E C 1.853 178.432 176.600 -0.035 0.000 0.884 347 E CA 0.161 56.548 56.400 -0.022 0.000 1.533 347 E CB 0.210 29.892 29.700 -0.030 0.000 1.559 347 E HN 0.226 nan 8.360 nan 0.000 0.864 348 K N 0.088 120.452 120.400 -0.061 0.000 2.202 348 K HA 0.126 4.446 4.320 -0.000 0.000 0.201 348 K C 0.040 176.608 176.600 -0.054 0.000 1.051 348 K CA 1.136 57.374 56.287 -0.083 0.000 0.977 348 K CB 0.632 33.044 32.500 -0.146 0.000 0.792 348 K HN 0.301 nan 8.250 nan 0.000 0.469 349 D N 0.421 120.822 120.400 0.001 0.000 2.945 349 D HA 0.033 4.673 4.640 -0.000 0.000 0.369 349 D C 0.730 177.142 176.300 0.188 0.000 1.294 349 D CA 0.090 54.159 54.000 0.115 0.000 0.778 349 D CB 0.279 41.237 40.800 0.263 0.000 1.188 349 D HN 0.067 nan 8.370 nan 0.000 0.479 350 T N -1.428 113.190 114.554 0.105 0.000 2.721 350 T HA -0.275 4.075 4.350 -0.000 0.000 0.268 350 T C 2.074 176.839 174.700 0.108 0.000 1.038 350 T CA 0.885 63.045 62.100 0.101 0.000 1.145 350 T CB -0.393 68.507 68.868 0.054 0.000 0.858 350 T HN 0.422 nan 8.240 nan 0.000 0.459 351 I N 0.454 121.078 120.570 0.091 0.000 2.530 351 I HA -0.086 4.084 4.170 -0.000 0.000 0.257 351 I C 2.293 178.452 176.117 0.070 0.000 1.179 351 I CA 1.192 62.532 61.300 0.066 0.000 1.440 351 I CB -0.041 37.988 38.000 0.049 0.000 1.087 351 I HN 0.145 nan 8.210 nan 0.000 0.440 352 R N -0.465 120.110 120.500 0.125 0.000 2.552 352 R HA -0.022 4.318 4.340 -0.000 0.000 0.314 352 R C 1.880 178.284 176.300 0.174 0.000 1.041 352 R CA -0.061 56.091 56.100 0.086 0.000 1.076 352 R CB 0.340 30.635 30.300 -0.008 0.000 1.290 352 R HN 0.082 nan 8.270 nan 0.000 0.563 353 K N 1.378 121.893 120.400 0.191 0.000 2.032 353 K HA -0.263 4.057 4.320 -0.000 0.000 0.218 353 K C 1.298 177.996 176.600 0.164 0.000 1.054 353 K CA 2.230 58.632 56.287 0.192 0.000 0.941 353 K CB -0.210 32.361 32.500 0.118 0.000 0.720 353 K HN 0.487 nan 8.250 nan 0.000 0.449 354 E N -1.726 118.540 120.200 0.110 0.000 2.204 354 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 354 E C 1.980 178.653 176.600 0.122 0.000 0.990 354 E CA 1.466 57.923 56.400 0.095 0.000 0.821 354 E CB -0.276 29.456 29.700 0.054 0.000 0.750 354 E HN 0.687 nan 8.360 nan 0.000 0.477 355 Y N -0.133 120.142 120.300 -0.042 0.000 2.153 355 Y HA -0.192 4.357 4.550 -0.000 0.000 0.289 355 Y C 1.640 177.523 175.900 -0.028 0.000 1.127 355 Y CA 1.406 59.440 58.100 -0.111 0.000 1.131 355 Y CB -0.598 37.637 38.460 -0.376 0.000 0.995 355 Y HN 0.034 nan 8.280 nan 0.000 0.505 356 W N 0.635 121.902 121.300 -0.055 0.000 2.338 356 W HA -0.164 4.495 4.660 -0.000 0.000 0.304 356 W C 2.575 179.012 176.519 -0.137 0.000 1.212 356 W CA 1.313 58.557 57.345 -0.169 0.000 1.264 356 W CB -0.280 29.160 29.460 -0.033 0.000 1.142 356 W HN -0.109 nan 8.180 nan 0.000 0.512 357 R N -0.873 119.733 120.500 0.176 0.000 2.148 357 R HA -0.198 4.141 4.340 -0.000 0.000 0.227 357 R C 2.066 178.404 176.300 0.063 0.000 1.103 357 R CA 1.604 57.766 56.100 0.103 0.000 0.983 357 R CB -0.744 29.615 30.300 0.099 0.000 0.874 357 R HN 0.316 nan 8.270 nan 0.000 0.451 358 Y N 0.905 121.160 120.300 -0.075 0.000 2.242 358 Y HA -0.142 4.408 4.550 -0.000 0.000 0.291 358 Y C 1.804 177.624 175.900 -0.133 0.000 1.137 358 Y CA 1.075 59.116 58.100 -0.099 0.000 1.181 358 Y CB -0.027 38.364 38.460 -0.115 0.000 0.989 358 Y HN -0.120 nan 8.280 nan 0.000 0.527 359 I N 0.685 120.984 120.570 -0.452 0.000 2.252 359 I HA -0.179 3.991 4.170 -0.000 0.000 0.245 359 I C 2.669 178.645 176.117 -0.235 0.000 1.102 359 I CA 1.497 62.519 61.300 -0.462 0.000 1.385 359 I CB -1.930 35.913 38.000 -0.262 0.000 1.064 359 I HN 0.424 nan 8.210 nan 0.000 0.414 360 G N 1.050 109.790 108.800 -0.100 0.000 2.514 360 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 360 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 360 G C 1.829 176.685 174.900 -0.074 0.000 1.198 360 G CA 0.523 45.592 45.100 -0.053 0.000 0.780 360 G HN 0.315 nan 8.290 nan 0.000 0.565 361 R N 0.367 120.819 120.500 -0.081 0.000 2.139 361 R HA -0.078 4.262 4.340 -0.000 0.000 0.243 361 R C 2.962 179.205 176.300 -0.096 0.000 1.145 361 R CA 1.455 57.517 56.100 -0.064 0.000 0.976 361 R CB -0.403 29.878 30.300 -0.031 0.000 0.866 361 R HN 0.341 nan 8.270 nan 0.000 0.449 362 S N 1.165 116.745 115.700 -0.199 0.000 2.368 362 S HA -0.065 4.405 4.470 -0.000 0.000 0.224 362 S C 2.009 176.568 174.600 -0.067 0.000 1.029 362 S CA 0.963 59.045 58.200 -0.196 0.000 0.988 362 S CB -0.137 62.838 63.200 -0.375 0.000 0.838 362 S HN 0.212 nan 8.310 nan 0.000 0.462 363 L N 1.255 122.455 121.223 -0.040 0.000 2.027 363 L HA -0.158 4.182 4.340 -0.000 0.000 0.206 363 L C 2.837 179.774 176.870 0.112 0.000 1.074 363 L CA 1.254 56.134 54.840 0.068 0.000 0.745 363 L CB -0.581 41.476 42.059 -0.002 0.000 0.898 363 L HN 0.351 nan 8.230 nan 0.000 0.433 364 Q N -0.108 119.711 119.800 0.031 0.000 2.030 364 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 364 Q C 2.274 178.289 176.000 0.026 0.000 0.986 364 Q CA 2.100 57.920 55.803 0.028 0.000 0.843 364 Q CB -0.180 28.559 28.738 0.001 0.000 0.904 364 Q HN 0.588 nan 8.270 nan 0.000 0.420 365 S N -0.615 115.086 115.700 0.001 0.000 2.603 365 S HA -0.013 4.457 4.470 -0.000 0.000 0.229 365 S C 1.577 176.153 174.600 -0.039 0.000 0.972 365 S CA 1.040 59.230 58.200 -0.015 0.000 0.935 365 S CB -0.008 63.180 63.200 -0.020 0.000 0.769 365 S HN 0.346 nan 8.310 nan 0.000 0.536 366 K N 0.288 120.665 120.400 -0.038 0.000 2.399 366 K HA 0.301 4.621 4.320 -0.000 0.000 0.196 366 K C 0.219 176.575 176.600 -0.407 0.000 1.103 366 K CA 0.352 56.523 56.287 -0.194 0.000 0.986 366 K CB -0.325 32.059 32.500 -0.194 0.000 0.952 366 K HN 0.731 nan 8.250 nan 0.000 0.541 367 H N -0.027 119.029 119.070 -0.023 0.000 2.380 367 H HA 0.606 5.162 4.556 -0.000 0.000 0.231 367 H C -0.975 174.340 175.328 -0.021 0.000 1.415 367 H CA -0.436 55.601 56.048 -0.020 0.000 1.433 367 H CB 1.093 30.844 29.762 -0.019 0.000 1.544 367 H HN 0.224 nan 8.280 nan 0.000 0.503 368 S N 0.000 115.725 115.700 0.042 0.000 2.498 368 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 368 S CA 0.000 58.215 58.200 0.024 0.000 1.107 368 S CB 0.000 63.209 63.200 0.014 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517