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 1zlu_1_K DATA FIRST_RESID 2 DATA SEQUENCE VVMTQSPSTL SASVGDTITI TcRASQSIET WLAWYQQKPG KAPKLLIYKA DATA SEQUENCE STLKTGVPSR FSGSGSGTEF TLTISGLQFD DFATYHcQHY AGYSATFGQG DATA SEQUENCE TRVEIKRTVA APSVFIFPPS DEQLKSGTAS VVcLLNNFYP REAKVQWKVD DATA SEQUENCE NALQSGNSQE SVTEQDSKDS TYSLSSTLTL SKXXYEKHKV YAcEVTHQGL DATA SEQUENCE SSPVTKSFNR G 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.101 176.094 0.012 0.000 1.182 2 V CA 0.000 62.302 62.300 0.004 0.000 1.235 2 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 3 V N 2.892 122.810 119.914 0.006 0.000 2.777 3 V HA 0.617 4.696 4.120 -0.069 0.000 0.306 3 V C -0.770 175.334 176.094 0.016 0.000 1.112 3 V CA -0.587 61.725 62.300 0.020 0.000 0.917 3 V CB 2.130 33.970 31.823 0.029 0.000 1.018 3 V HN 0.765 nan 8.190 nan 0.000 0.426 4 M N 2.541 122.157 119.600 0.027 0.000 2.363 4 M HA 0.577 5.015 4.480 -0.069 0.000 0.343 4 M C -0.205 176.133 176.300 0.063 0.000 1.165 4 M CA -0.093 55.224 55.300 0.028 0.000 1.046 4 M CB 1.593 34.199 32.600 0.009 0.000 1.648 4 M HN 0.692 nan 8.290 nan 0.000 0.452 5 T N 3.071 117.671 114.554 0.076 0.000 2.847 5 T HA 0.414 4.722 4.350 -0.069 0.000 0.291 5 T C -0.203 174.570 174.700 0.122 0.000 0.998 5 T CA -0.543 61.613 62.100 0.092 0.000 0.967 5 T CB 1.492 70.407 68.868 0.078 0.000 0.954 5 T HN 0.522 nan 8.240 nan 0.000 0.441 6 Q N 1.645 121.529 119.800 0.140 0.000 2.256 6 Q HA 0.732 5.031 4.340 -0.069 0.000 0.232 6 Q C -0.100 175.983 176.000 0.138 0.000 0.965 6 Q CA -0.642 55.265 55.803 0.174 0.000 0.908 6 Q CB 1.323 30.185 28.738 0.207 0.000 1.209 6 Q HN 0.783 nan 8.270 nan 0.000 0.489 7 S N -0.098 115.687 115.700 0.142 0.000 2.565 7 S HA 0.591 5.020 4.470 -0.069 0.000 0.269 7 S C -2.838 171.821 174.600 0.098 0.000 1.153 7 S CA -1.338 56.924 58.200 0.104 0.000 0.835 7 S CB 1.503 64.756 63.200 0.088 0.000 1.122 7 S HN 0.400 nan 8.310 nan 0.000 0.462 8 P HA 0.200 nan 4.420 nan 0.000 0.272 8 P C 0.560 177.904 177.300 0.074 0.000 1.248 8 P CA -0.172 62.967 63.100 0.065 0.000 0.799 8 P CB 0.262 31.994 31.700 0.052 0.000 0.997 9 S N -1.555 114.181 115.700 0.059 0.000 2.428 9 S HA -0.004 4.425 4.470 -0.069 0.000 0.230 9 S C 0.499 175.132 174.600 0.055 0.000 1.014 9 S CA 1.135 59.369 58.200 0.057 0.000 0.957 9 S CB -0.311 62.912 63.200 0.039 0.000 0.784 9 S HN 0.612 nan 8.310 nan 0.000 0.499 10 T N 1.638 116.222 114.554 0.051 0.000 3.262 10 T HA 0.316 4.625 4.350 -0.069 0.000 0.336 10 T C -0.969 173.772 174.700 0.067 0.000 0.911 10 T CA -0.343 61.789 62.100 0.054 0.000 1.154 10 T CB 0.939 69.818 68.868 0.018 0.000 1.007 10 T HN 0.190 nan 8.240 nan 0.000 0.488 11 L N 2.566 123.840 121.223 0.086 0.000 2.276 11 L HA 0.773 5.071 4.340 -0.069 0.000 0.286 11 L C -0.190 176.751 176.870 0.118 0.000 1.061 11 L CA -0.208 54.682 54.840 0.083 0.000 0.807 11 L CB 1.115 43.208 42.059 0.058 0.000 1.177 11 L HN 0.521 nan 8.230 nan 0.000 0.429 12 S N 4.144 119.917 115.700 0.121 0.000 2.456 12 S HA 0.854 5.283 4.470 -0.069 0.000 0.316 12 S C -0.333 174.356 174.600 0.148 0.000 1.089 12 S CA -0.077 58.221 58.200 0.162 0.000 1.101 12 S CB 1.190 64.509 63.200 0.199 0.000 0.995 12 S HN 0.912 nan 8.310 nan 0.000 0.468 13 A N 3.660 126.596 122.820 0.194 0.000 2.504 13 A HA 0.942 5.221 4.320 -0.069 0.000 0.285 13 A C -0.711 177.013 177.584 0.233 0.000 1.261 13 A CA -0.714 51.429 52.037 0.176 0.000 0.741 13 A CB 1.371 20.458 19.000 0.145 0.000 1.327 13 A HN 0.706 nan 8.150 nan 0.000 0.441 14 S N -1.093 114.721 115.700 0.189 0.000 2.599 14 S HA 0.584 5.013 4.470 -0.069 0.000 0.294 14 S C -0.208 174.494 174.600 0.170 0.000 1.094 14 S CA -0.573 57.753 58.200 0.210 0.000 0.931 14 S CB 1.595 64.858 63.200 0.105 0.000 1.093 14 S HN 0.788 nan 8.310 nan 0.000 0.488 15 V N 1.838 121.870 119.914 0.196 0.000 3.230 15 V HA 0.206 4.284 4.120 -0.069 0.000 0.302 15 V C 1.752 177.858 176.094 0.019 0.000 1.158 15 V CA 2.024 64.369 62.300 0.075 0.000 1.279 15 V CB -0.096 31.799 31.823 0.121 0.000 0.983 15 V HN 1.371 nan 8.190 nan 0.000 0.506 16 G N 2.406 111.191 108.800 -0.025 0.000 2.377 16 G HA2 -0.253 3.666 3.960 -0.069 0.000 0.250 16 G HA3 -0.253 3.666 3.960 -0.069 0.000 0.250 16 G C 0.133 175.002 174.900 -0.052 0.000 1.039 16 G CA 0.397 45.477 45.100 -0.034 0.000 0.625 16 G HN 0.719 nan 8.290 nan 0.000 0.526 17 D N 0.598 120.969 120.400 -0.048 0.000 2.369 17 D HA 0.517 5.116 4.640 -0.069 0.000 0.241 17 D C 0.417 176.663 176.300 -0.091 0.000 1.271 17 D CA 0.844 54.814 54.000 -0.051 0.000 0.942 17 D CB 0.517 41.303 40.800 -0.023 0.000 1.129 17 D HN 0.097 nan 8.370 nan 0.000 0.476 18 T N 0.962 115.467 114.554 -0.082 0.000 2.912 18 T HA 0.479 4.788 4.350 -0.069 0.000 0.326 18 T C -0.018 174.621 174.700 -0.102 0.000 1.080 18 T CA -0.561 61.475 62.100 -0.107 0.000 1.000 18 T CB -0.118 68.698 68.868 -0.087 0.000 1.008 18 T HN 0.236 nan 8.240 nan 0.000 0.473 19 I N 0.269 120.756 120.570 -0.137 0.000 2.493 19 I HA 0.803 4.931 4.170 -0.069 0.000 0.298 19 I C -0.477 175.550 176.117 -0.150 0.000 0.998 19 I CA -0.718 60.508 61.300 -0.123 0.000 1.137 19 I CB 2.103 40.026 38.000 -0.129 0.000 1.310 19 I HN 0.241 nan 8.210 nan 0.000 0.445 20 T N 6.523 121.011 114.554 -0.110 0.000 2.812 20 T HA 0.590 4.899 4.350 -0.069 0.000 0.282 20 T C -0.198 174.449 174.700 -0.090 0.000 0.990 20 T CA -0.300 61.733 62.100 -0.112 0.000 0.960 20 T CB 1.377 70.205 68.868 -0.067 0.000 0.948 20 T HN 0.410 nan 8.240 nan 0.000 0.438 21 I N 2.672 123.164 120.570 -0.130 0.000 2.359 21 I HA 0.326 4.455 4.170 -0.069 0.000 0.294 21 I C 0.262 176.419 176.117 0.068 0.000 0.987 21 I CA -0.610 60.667 61.300 -0.038 0.000 1.225 21 I CB 1.589 39.549 38.000 -0.066 0.000 1.366 21 I HN 0.488 nan 8.210 nan 0.000 0.466 22 T N 5.061 119.704 114.554 0.147 0.000 2.756 22 T HA 0.151 4.459 4.350 -0.069 0.000 0.290 22 T C -0.544 174.334 174.700 0.296 0.000 0.985 22 T CA -0.278 61.950 62.100 0.213 0.000 0.955 22 T CB 0.734 69.683 68.868 0.136 0.000 0.930 22 T HN 0.617 nan 8.240 nan 0.000 0.451 23 c N 6.499 125.354 118.600 0.425 0.000 2.225 23 c HA 0.474 5.003 4.570 -0.069 0.000 0.328 23 c C 0.659 174.938 174.090 0.314 0.000 1.187 23 c CA -0.826 55.707 56.329 0.340 0.000 1.665 23 c CB -1.330 41.345 42.510 0.276 0.000 2.253 23 c HN 0.835 nan 8.230 nan 0.000 0.497 24 R N 3.633 124.260 120.500 0.212 0.000 2.459 24 R HA 0.653 4.952 4.340 -0.069 0.000 0.281 24 R C -0.216 176.170 176.300 0.142 0.000 1.050 24 R CA -0.067 56.140 56.100 0.178 0.000 1.055 24 R CB 1.109 31.477 30.300 0.114 0.000 1.045 24 R HN 0.816 nan 8.270 nan 0.000 0.495 25 A N 0.976 123.880 122.820 0.141 0.000 2.374 25 A HA 0.304 4.583 4.320 -0.069 0.000 0.305 25 A C 0.864 178.473 177.584 0.042 0.000 1.053 25 A CA -0.689 51.389 52.037 0.069 0.000 0.726 25 A CB 1.422 20.463 19.000 0.068 0.000 1.229 25 A HN 0.867 nan 8.150 nan 0.000 0.431 26 S N 2.467 118.175 115.700 0.013 0.000 2.414 26 S HA -0.242 4.186 4.470 -0.069 0.000 0.225 26 S C 0.900 175.502 174.600 0.004 0.000 1.041 26 S CA 1.790 59.996 58.200 0.010 0.000 1.114 26 S CB -0.964 62.237 63.200 0.003 0.000 1.064 26 S HN 0.919 nan 8.310 nan 0.000 0.420 27 Q N 0.751 120.542 119.800 -0.015 0.000 2.180 27 Q HA 0.659 4.957 4.340 -0.069 0.000 0.241 27 Q C -0.111 175.880 176.000 -0.015 0.000 0.970 27 Q CA -0.738 55.058 55.803 -0.012 0.000 0.919 27 Q CB 0.915 29.643 28.738 -0.017 0.000 1.222 27 Q HN 0.322 nan 8.270 nan 0.000 0.482 28 S N 0.434 116.136 115.700 0.003 0.000 2.563 28 S HA 0.105 4.533 4.470 -0.069 0.000 0.284 28 S C 0.381 174.986 174.600 0.008 0.000 1.331 28 S CA -0.275 57.940 58.200 0.024 0.000 1.047 28 S CB -0.026 63.191 63.200 0.028 0.000 0.859 28 S HN 0.732 nan 8.310 nan 0.000 0.514 29 I N 0.576 121.183 120.570 0.061 0.000 3.297 29 I HA 0.302 4.431 4.170 -0.069 0.000 0.321 29 I C 0.086 176.314 176.117 0.184 0.000 1.503 29 I CA -0.564 60.774 61.300 0.064 0.000 0.929 29 I CB -0.370 37.449 38.000 -0.302 0.000 1.531 29 I HN 0.656 nan 8.210 nan 0.000 0.599 30 E N 1.878 122.148 120.200 0.117 0.000 3.401 30 E HA -0.323 3.985 4.350 -0.069 0.000 0.352 30 E C 0.776 177.379 176.600 0.004 0.000 1.523 30 E CA 2.401 58.788 56.400 -0.022 0.000 1.794 30 E CB -1.314 28.264 29.700 -0.203 0.000 1.792 30 E HN 0.631 nan 8.360 nan 0.000 0.471 31 T N -2.907 111.476 114.554 -0.285 0.000 3.176 31 T HA 0.313 4.622 4.350 -0.069 0.000 0.263 31 T C 0.256 174.768 174.700 -0.313 0.000 1.021 31 T CA -0.231 61.778 62.100 -0.152 0.000 0.905 31 T CB -0.735 68.000 68.868 -0.221 0.000 1.057 31 T HN 0.315 nan 8.240 nan 0.000 0.558 32 W N 2.316 123.547 121.300 -0.115 0.000 1.839 32 W HA 0.596 5.215 4.660 -0.069 0.000 0.489 32 W C -0.204 176.053 176.519 -0.437 0.000 0.789 32 W CA -1.144 55.927 57.345 -0.457 0.000 1.900 32 W CB -0.367 28.806 29.460 -0.479 0.000 1.773 32 W HN 0.189 nan 8.180 nan 0.000 0.251 33 L N 2.129 123.291 121.223 -0.101 0.000 2.466 33 L HA 0.902 5.201 4.340 -0.069 0.000 0.258 33 L C -0.900 176.002 176.870 0.053 0.000 0.973 33 L CA -0.964 53.783 54.840 -0.155 0.000 0.826 33 L CB 1.688 43.342 42.059 -0.676 0.000 1.372 33 L HN 0.094 nan 8.230 nan 0.000 0.409 34 A N 2.405 125.144 122.820 -0.136 0.000 2.594 34 A HA 0.839 5.118 4.320 -0.069 0.000 0.291 34 A C -2.354 174.955 177.584 -0.459 0.000 1.105 34 A CA -0.467 51.456 52.037 -0.190 0.000 0.694 34 A CB 1.141 20.056 19.000 -0.142 0.000 1.291 34 A HN 0.702 nan 8.150 nan 0.000 0.410 35 W N 0.196 121.343 121.300 -0.255 0.000 2.781 35 W HA 0.650 5.268 4.660 -0.069 0.000 0.333 35 W C -1.524 174.835 176.519 -0.266 0.000 1.047 35 W CA -0.109 57.190 57.345 -0.076 0.000 1.236 35 W CB 1.914 31.387 29.460 0.022 0.000 1.394 35 W HN 0.630 nan 8.180 nan 0.000 0.466 36 Y N 1.705 122.293 120.300 0.480 0.000 2.425 36 Y HA 0.329 4.838 4.550 -0.068 0.000 0.344 36 Y C 0.175 176.199 175.900 0.206 0.000 0.969 36 Y CA -1.255 57.015 58.100 0.283 0.000 1.052 36 Y CB 1.935 40.535 38.460 0.233 0.000 1.215 36 Y HN 0.293 nan 8.280 nan 0.000 0.451 37 Q N 2.642 122.528 119.800 0.143 0.000 2.259 37 Q HA 0.366 4.664 4.340 -0.069 0.000 0.246 37 Q C -1.152 174.835 176.000 -0.020 0.000 0.920 37 Q CA -0.576 55.117 55.803 -0.183 0.000 0.895 37 Q CB 1.292 29.894 28.738 -0.227 0.000 1.220 37 Q HN 0.770 nan 8.270 nan 0.000 0.439 38 Q N 2.772 122.518 119.800 -0.089 0.000 2.275 38 Q HA 0.288 4.587 4.340 -0.069 0.000 0.258 38 Q C -1.685 174.299 176.000 -0.026 0.000 0.960 38 Q CA -0.518 55.293 55.803 0.014 0.000 0.801 38 Q CB 1.447 30.274 28.738 0.148 0.000 1.302 38 Q HN 0.523 nan 8.270 nan 0.000 0.433 39 K N 3.949 124.341 120.400 -0.015 0.000 2.110 39 K HA 0.460 4.739 4.320 -0.069 0.000 0.263 39 K C -2.347 174.263 176.600 0.017 0.000 0.975 39 K CA -1.873 54.413 56.287 -0.002 0.000 0.895 39 K CB 1.089 33.592 32.500 0.006 0.000 1.060 39 K HN 0.455 nan 8.250 nan 0.000 0.448 40 P HA -0.162 nan 4.420 nan 0.000 0.261 40 P C 0.594 177.909 177.300 0.025 0.000 1.165 40 P CA 1.042 64.161 63.100 0.030 0.000 0.759 40 P CB 0.263 31.986 31.700 0.039 0.000 0.772 41 G N 1.806 110.617 108.800 0.018 0.000 2.179 41 G HA2 -0.214 3.704 3.960 -0.069 0.000 0.260 41 G HA3 -0.214 3.704 3.960 -0.069 0.000 0.260 41 G C 0.199 175.103 174.900 0.006 0.000 0.977 41 G CA 0.245 45.352 45.100 0.013 0.000 0.641 41 G HN 0.616 nan 8.290 nan 0.000 0.533 42 K N -0.387 120.016 120.400 0.004 0.000 2.208 42 K HA 0.835 5.114 4.320 -0.069 0.000 0.241 42 K C -0.087 176.504 176.600 -0.014 0.000 1.087 42 K CA -0.260 56.027 56.287 0.000 0.000 0.883 42 K CB 1.331 33.837 32.500 0.010 0.000 1.360 42 K HN 0.707 nan 8.250 nan 0.000 0.496 43 A N 1.705 124.517 122.820 -0.014 0.000 2.301 43 A HA 0.507 4.786 4.320 -0.069 0.000 0.312 43 A C -2.358 175.214 177.584 -0.020 0.000 1.182 43 A CA -1.479 50.539 52.037 -0.030 0.000 0.826 43 A CB -0.126 18.859 19.000 -0.025 0.000 1.134 43 A HN 0.283 nan 8.150 nan 0.000 0.501 44 P HA 0.045 nan 4.420 nan 0.000 0.265 44 P C -0.553 176.795 177.300 0.079 0.000 1.187 44 P CA 0.419 63.521 63.100 0.004 0.000 0.766 44 P CB 0.395 32.016 31.700 -0.131 0.000 0.820 45 K N 2.447 122.927 120.400 0.133 0.000 2.159 45 K HA 0.361 4.639 4.320 -0.069 0.000 0.266 45 K C -0.330 176.411 176.600 0.236 0.000 0.975 45 K CA -1.063 55.302 56.287 0.129 0.000 0.865 45 K CB 1.578 34.104 32.500 0.044 0.000 1.087 45 K HN 0.329 nan 8.250 nan 0.000 0.446 46 L N 4.144 125.485 121.223 0.198 0.000 2.331 46 L HA 0.148 4.447 4.340 -0.069 0.000 0.278 46 L C 0.281 177.118 176.870 -0.056 0.000 1.106 46 L CA 0.407 55.256 54.840 0.015 0.000 0.824 46 L CB 0.299 42.372 42.059 0.022 0.000 1.142 46 L HN 0.685 nan 8.230 nan 0.000 0.443 47 L N 4.893 126.050 121.223 -0.111 0.000 2.519 47 L HA 0.422 4.721 4.340 -0.069 0.000 0.194 47 L C 0.111 176.976 176.870 -0.008 0.000 1.072 47 L CA -0.034 54.741 54.840 -0.109 0.000 0.845 47 L CB -0.121 41.782 42.059 -0.259 0.000 1.138 47 L HN 0.418 nan 8.230 nan 0.000 0.487 48 I N -0.334 120.280 120.570 0.073 0.000 2.608 48 I HA 0.378 4.507 4.170 -0.069 0.000 0.295 48 I C -1.097 175.132 176.117 0.187 0.000 1.049 48 I CA -0.957 60.425 61.300 0.136 0.000 1.063 48 I CB 2.149 40.288 38.000 0.231 0.000 1.248 48 I HN -0.001 nan 8.210 nan 0.000 0.424 49 Y N 1.493 121.825 120.300 0.054 0.000 2.665 49 Y HA 0.526 5.035 4.550 -0.069 0.000 0.336 49 Y C 0.267 176.257 175.900 0.150 0.000 1.085 49 Y CA -2.181 55.964 58.100 0.076 0.000 1.096 49 Y CB 0.754 39.206 38.460 -0.015 0.000 1.301 49 Y HN 0.549 nan 8.280 nan 0.000 0.493 50 K N 0.959 121.593 120.400 0.389 0.000 3.071 50 K HA -0.268 4.010 4.320 -0.069 0.000 0.262 50 K C 0.757 177.384 176.600 0.044 0.000 0.977 50 K CA 0.927 57.306 56.287 0.154 0.000 0.721 50 K CB -1.456 31.108 32.500 0.105 0.000 1.293 50 K HN 1.672 nan 8.250 nan 0.000 0.475 51 A N -2.120 120.779 122.820 0.132 0.000 2.624 51 A HA -0.349 3.930 4.320 -0.069 0.000 0.235 51 A C 1.140 178.854 177.584 0.217 0.000 0.588 51 A CA 2.588 54.767 52.037 0.237 0.000 1.172 51 A CB -2.057 17.093 19.000 0.251 0.000 1.370 51 A HN 1.295 nan 8.150 nan 0.000 0.695 52 S N -2.173 113.571 115.700 0.073 0.000 2.787 52 S HA 0.455 4.884 4.470 -0.069 0.000 0.255 52 S C 0.208 174.772 174.600 -0.060 0.000 1.051 52 S CA 0.953 59.172 58.200 0.031 0.000 1.124 52 S CB 0.257 63.461 63.200 0.008 0.000 1.104 52 S HN 0.947 nan 8.310 nan 0.000 0.623 53 T N 3.684 118.127 114.554 -0.186 0.000 2.733 53 T HA 0.507 4.816 4.350 -0.069 0.000 0.294 53 T C -0.877 173.619 174.700 -0.341 0.000 0.956 53 T CA -0.295 61.586 62.100 -0.366 0.000 0.987 53 T CB 1.062 69.483 68.868 -0.746 0.000 0.920 53 T HN 0.265 nan 8.240 nan 0.000 0.470 54 L N 4.910 126.041 121.223 -0.154 0.000 2.283 54 L HA 0.356 4.655 4.340 -0.069 0.000 0.287 54 L C 0.531 177.401 176.870 0.000 0.000 1.073 54 L CA -0.333 54.480 54.840 -0.045 0.000 0.822 54 L CB 0.201 42.261 42.059 0.003 0.000 1.186 54 L HN 0.490 nan 8.230 nan 0.000 0.436 55 K N 3.342 123.796 120.400 0.090 0.000 2.524 55 K HA -0.005 4.274 4.320 -0.069 0.000 0.279 55 K C -0.224 176.426 176.600 0.083 0.000 0.993 55 K CA 0.050 56.438 56.287 0.169 0.000 1.030 55 K CB 0.322 32.917 32.500 0.159 0.000 0.891 55 K HN 0.726 nan 8.250 nan 0.000 0.488 56 T N 2.854 117.458 114.554 0.083 0.000 2.891 56 T HA 0.073 4.381 4.350 -0.069 0.000 0.296 56 T C 1.093 175.819 174.700 0.043 0.000 1.025 56 T CA 1.292 63.425 62.100 0.055 0.000 1.149 56 T CB 0.285 69.184 68.868 0.052 0.000 1.007 56 T HN 0.887 nan 8.240 nan 0.000 0.528 57 G N 2.232 111.056 108.800 0.040 0.000 2.238 57 G HA2 -0.212 3.706 3.960 -0.069 0.000 0.217 57 G HA3 -0.212 3.706 3.960 -0.069 0.000 0.217 57 G C 0.118 175.042 174.900 0.040 0.000 0.996 57 G CA -0.270 44.852 45.100 0.037 0.000 0.632 57 G HN 0.787 nan 8.290 nan 0.000 0.503 58 V N 3.642 123.576 119.914 0.034 0.000 2.368 58 V HA 0.424 4.503 4.120 -0.069 0.000 0.266 58 V C -1.428 174.743 176.094 0.127 0.000 1.045 58 V CA -1.424 60.890 62.300 0.023 0.000 0.899 58 V CB 0.963 32.743 31.823 -0.071 0.000 1.006 58 V HN 0.185 nan 8.190 nan 0.000 0.470 59 P HA -0.091 nan 4.420 nan 0.000 0.264 59 P C 0.683 178.138 177.300 0.257 0.000 1.156 59 P CA 0.559 63.797 63.100 0.229 0.000 0.756 59 P CB 0.280 32.149 31.700 0.282 0.000 0.764 60 S N 1.933 117.708 115.700 0.125 0.000 2.743 60 S HA 0.023 4.452 4.470 -0.069 0.000 0.230 60 S C 1.080 175.700 174.600 0.032 0.000 0.950 60 S CA -0.298 57.955 58.200 0.088 0.000 0.976 60 S CB -0.599 62.628 63.200 0.046 0.000 0.779 60 S HN 0.563 nan 8.310 nan 0.000 0.487 61 R N -0.638 119.855 120.500 -0.013 0.000 2.300 61 R HA 0.343 4.642 4.340 -0.069 0.000 0.199 61 R C -0.171 175.949 176.300 -0.300 0.000 0.920 61 R CA -0.267 55.726 56.100 -0.177 0.000 1.046 61 R CB -0.296 29.844 30.300 -0.266 0.000 0.984 61 R HN 0.351 nan 8.270 nan 0.000 0.493 62 F N 2.030 121.943 119.950 -0.063 0.000 2.352 62 F HA 0.341 4.826 4.527 -0.069 0.000 0.304 62 F C 0.548 176.294 175.800 -0.089 0.000 1.215 62 F CA 0.317 58.263 58.000 -0.089 0.000 1.121 62 F CB 1.202 40.169 39.000 -0.056 0.000 1.329 62 F HN 0.162 nan 8.300 nan 0.000 0.528 63 S N -0.461 115.295 115.700 0.094 0.000 2.670 63 S HA 0.335 4.764 4.470 -0.069 0.000 0.328 63 S C -0.916 173.664 174.600 -0.033 0.000 0.673 63 S CA -0.862 57.350 58.200 0.020 0.000 0.693 63 S CB -0.726 62.471 63.200 -0.005 0.000 0.988 63 S HN 1.105 nan 8.310 nan 0.000 0.560 64 G N 2.104 110.909 108.800 0.008 0.000 2.503 64 G HA2 0.669 4.587 3.960 -0.069 0.000 0.257 64 G HA3 0.669 4.587 3.960 -0.069 0.000 0.257 64 G C 0.169 175.128 174.900 0.098 0.000 1.214 64 G CA 0.068 45.223 45.100 0.093 0.000 0.839 64 G HN 1.868 nan 8.290 nan 0.000 0.559 65 S N -0.688 115.080 115.700 0.113 0.000 2.806 65 S HA 0.971 5.400 4.470 -0.069 0.000 0.306 65 S C 0.102 174.759 174.600 0.095 0.000 1.167 65 S CA 0.003 58.248 58.200 0.075 0.000 0.847 65 S CB 1.655 64.863 63.200 0.014 0.000 1.216 65 S HN 2.495 nan 8.310 nan 0.000 0.532 66 G N -0.370 108.415 108.800 -0.025 0.000 2.408 66 G HA2 0.461 4.379 3.960 -0.069 0.000 0.682 66 G HA3 0.461 4.379 3.960 -0.069 0.000 0.682 66 G C -0.537 174.165 174.900 -0.329 0.000 1.303 66 G CA 0.156 45.113 45.100 -0.239 0.000 0.966 66 G HN 2.469 nan 8.290 nan 0.000 0.560 67 S N -1.814 113.421 115.700 -0.776 0.000 2.686 67 S HA 0.833 5.261 4.470 -0.069 0.000 0.273 67 S C 1.244 175.544 174.600 -0.499 0.000 1.060 67 S CA 0.686 58.635 58.200 -0.420 0.000 0.845 67 S CB 0.978 64.070 63.200 -0.181 0.000 1.086 67 S HN 3.217 nan 8.310 nan 0.000 0.461 68 G N 1.504 110.237 108.800 -0.112 0.000 2.675 68 G HA2 -0.280 3.639 3.960 -0.069 0.000 0.312 68 G HA3 -0.280 3.639 3.960 -0.069 0.000 0.312 68 G C 0.697 175.641 174.900 0.075 0.000 1.186 68 G CA 1.445 46.523 45.100 -0.038 0.000 0.965 68 G HN 2.422 nan 8.290 nan 0.000 0.548 69 T N -1.775 112.763 114.554 -0.028 0.000 3.288 69 T HA 0.615 4.924 4.350 -0.069 0.000 0.293 69 T C -0.089 174.671 174.700 0.100 0.000 1.008 69 T CA 1.040 63.215 62.100 0.125 0.000 0.929 69 T CB 1.062 69.965 68.868 0.058 0.000 1.152 69 T HN 0.847 nan 8.240 nan 0.000 0.517 70 E N 0.390 120.442 120.200 -0.247 0.000 2.311 70 E HA 0.606 4.914 4.350 -0.069 0.000 0.281 70 E C -2.056 174.167 176.600 -0.628 0.000 0.905 70 E CA -0.653 55.625 56.400 -0.202 0.000 0.778 70 E CB 1.341 30.934 29.700 -0.177 0.000 1.240 70 E HN 0.275 nan 8.360 nan 0.000 0.410 71 F N 1.276 121.305 119.950 0.131 0.000 2.588 71 F HA 0.388 4.874 4.527 -0.069 0.000 0.314 71 F C -0.002 175.970 175.800 0.287 0.000 1.134 71 F CA -0.711 57.418 58.000 0.216 0.000 0.961 71 F CB 2.487 41.635 39.000 0.247 0.000 1.239 71 F HN 0.182 nan 8.300 nan 0.000 0.448 72 T N 3.617 118.371 114.554 0.333 0.000 2.882 72 T HA 0.591 4.900 4.350 -0.069 0.000 0.287 72 T C -1.305 173.410 174.700 0.025 0.000 0.992 72 T CA -0.268 61.923 62.100 0.151 0.000 1.076 72 T CB 0.920 69.815 68.868 0.045 0.000 0.961 72 T HN 0.442 nan 8.240 nan 0.000 0.490 73 L N 4.708 125.774 121.223 -0.261 0.000 2.427 73 L HA 0.490 4.789 4.340 -0.069 0.000 0.264 73 L C -0.342 176.302 176.870 -0.377 0.000 0.989 73 L CA -0.222 54.246 54.840 -0.620 0.000 0.865 73 L CB 0.965 42.181 42.059 -1.406 0.000 1.209 73 L HN 0.630 nan 8.230 nan 0.000 0.430 74 T N 4.758 119.156 114.554 -0.259 0.000 2.824 74 T HA 0.691 4.999 4.350 -0.069 0.000 0.280 74 T C 0.164 174.705 174.700 -0.265 0.000 0.995 74 T CA -0.464 61.502 62.100 -0.223 0.000 1.009 74 T CB 1.440 70.216 68.868 -0.152 0.000 0.955 74 T HN 0.425 nan 8.240 nan 0.000 0.452 75 I N 2.035 122.406 120.570 -0.331 0.000 2.493 75 I HA 0.515 4.643 4.170 -0.069 0.000 0.298 75 I C -0.237 175.693 176.117 -0.311 0.000 0.998 75 I CA -0.973 60.056 61.300 -0.451 0.000 1.137 75 I CB 1.970 39.631 38.000 -0.565 0.000 1.310 75 I HN 0.647 nan 8.210 nan 0.000 0.445 76 S N 3.097 118.621 115.700 -0.293 0.000 2.746 76 S HA 0.673 5.102 4.470 -0.069 0.000 0.273 76 S C 0.081 174.570 174.600 -0.185 0.000 1.172 76 S CA -0.624 57.459 58.200 -0.195 0.000 1.116 76 S CB 1.393 64.506 63.200 -0.145 0.000 1.057 76 S HN 1.236 nan 8.310 nan 0.000 0.483 77 G N 1.626 110.326 108.800 -0.167 0.000 2.797 77 G HA2 -0.127 3.792 3.960 -0.069 0.000 0.192 77 G HA3 -0.127 3.792 3.960 -0.069 0.000 0.192 77 G C -0.581 174.214 174.900 -0.174 0.000 1.101 77 G CA -0.897 44.119 45.100 -0.139 0.000 0.930 77 G HN 0.775 nan 8.290 nan 0.000 0.512 78 L N 1.126 122.233 121.223 -0.193 0.000 2.418 78 L HA 0.502 4.801 4.340 -0.069 0.000 0.274 78 L C 0.709 177.445 176.870 -0.223 0.000 1.135 78 L CA 0.225 54.909 54.840 -0.261 0.000 0.870 78 L CB 0.473 42.364 42.059 -0.280 0.000 1.154 78 L HN 0.489 nan 8.230 nan 0.000 0.462 79 Q N 4.194 123.861 119.800 -0.220 0.000 2.248 79 Q HA 0.153 4.452 4.340 -0.069 0.000 0.263 79 Q C 0.637 176.559 176.000 -0.129 0.000 1.007 79 Q CA -0.599 55.148 55.803 -0.093 0.000 0.877 79 Q CB 1.410 30.146 28.738 -0.004 0.000 1.315 79 Q HN 0.736 nan 8.270 nan 0.000 0.454 80 F N 2.182 122.093 119.950 -0.065 0.000 2.063 80 F HA -0.359 4.127 4.527 -0.069 0.000 0.298 80 F C 1.729 177.584 175.800 0.092 0.000 1.105 80 F CA 2.426 60.494 58.000 0.114 0.000 1.215 80 F CB -0.016 39.087 39.000 0.172 0.000 0.972 80 F HN 0.761 nan 8.300 nan 0.000 0.483 81 D N 0.214 120.781 120.400 0.278 0.000 2.271 81 D HA -0.212 4.387 4.640 -0.069 0.000 0.207 81 D C 1.109 177.400 176.300 -0.015 0.000 0.983 81 D CA 1.471 55.541 54.000 0.116 0.000 0.878 81 D CB -0.440 40.514 40.800 0.256 0.000 0.920 81 D HN 0.473 nan 8.370 nan 0.000 0.479 82 D N -0.475 119.865 120.400 -0.100 0.000 2.363 82 D HA -0.052 4.546 4.640 -0.069 0.000 0.226 82 D C 0.052 176.329 176.300 -0.039 0.000 1.020 82 D CA 0.107 54.087 54.000 -0.033 0.000 0.892 82 D CB -0.383 40.330 40.800 -0.146 0.000 0.900 82 D HN 0.305 nan 8.370 nan 0.000 0.531 83 F N 1.063 120.988 119.950 -0.041 0.000 2.434 83 F HA 0.403 4.890 4.527 -0.068 0.000 0.358 83 F C 0.925 176.709 175.800 -0.027 0.000 1.136 83 F CA -0.409 57.565 58.000 -0.043 0.000 1.157 83 F CB 0.643 39.520 39.000 -0.205 0.000 1.167 83 F HN -0.149 nan 8.300 nan 0.000 0.539 84 A N 2.097 125.084 122.820 0.279 0.000 2.457 84 A HA 0.687 4.966 4.320 -0.069 0.000 0.305 84 A C -0.930 176.687 177.584 0.055 0.000 1.110 84 A CA -0.866 51.211 52.037 0.068 0.000 0.616 84 A CB 0.774 19.706 19.000 -0.114 0.000 1.371 84 A HN 0.302 nan 8.150 nan 0.000 0.525 85 T N 0.633 115.122 114.554 -0.108 0.000 2.867 85 T HA 0.638 4.947 4.350 -0.069 0.000 0.282 85 T C -1.483 173.010 174.700 -0.345 0.000 1.000 85 T CA 0.349 62.386 62.100 -0.106 0.000 1.042 85 T CB 0.431 69.222 68.868 -0.128 0.000 0.973 85 T HN 0.349 nan 8.240 nan 0.000 0.465 86 Y N 1.249 121.499 120.300 -0.083 0.000 2.350 86 Y HA 0.420 4.929 4.550 -0.069 0.000 0.338 86 Y C 0.169 176.126 175.900 0.095 0.000 0.961 86 Y CA -0.855 57.298 58.100 0.089 0.000 1.100 86 Y CB 1.297 39.846 38.460 0.148 0.000 1.179 86 Y HN 0.712 nan 8.280 nan 0.000 0.454 87 H N 1.405 120.800 119.070 0.541 0.000 2.505 87 H HA 0.516 5.030 4.556 -0.069 0.000 0.338 87 H C -0.465 175.156 175.328 0.488 0.000 1.057 87 H CA -0.929 55.408 56.048 0.481 0.000 1.202 87 H CB 1.002 30.991 29.762 0.379 0.000 1.466 87 H HN 0.858 nan 8.280 nan 0.000 0.499 88 c N 2.906 121.682 118.600 0.293 0.000 2.335 88 c HA 0.711 5.239 4.570 -0.069 0.000 0.363 88 c C -0.380 173.671 174.090 -0.065 0.000 1.198 88 c CA -0.465 55.641 56.329 -0.372 0.000 2.279 88 c CB 1.006 43.022 42.510 -0.824 0.000 2.334 88 c HN 0.899 nan 8.230 nan 0.000 0.559 89 Q N 1.182 120.832 119.800 -0.250 0.000 2.364 89 Q HA 0.212 4.510 4.340 -0.069 0.000 0.251 89 Q C -1.552 174.352 176.000 -0.159 0.000 0.927 89 Q CA -0.164 55.493 55.803 -0.244 0.000 0.924 89 Q CB 1.130 29.727 28.738 -0.236 0.000 1.419 89 Q HN 1.080 nan 8.270 nan 0.000 0.427 90 H N 4.683 123.584 119.070 -0.281 0.000 2.767 90 H HA 0.201 4.716 4.556 -0.069 0.000 0.316 90 H C -1.354 173.888 175.328 -0.143 0.000 1.059 90 H CA -0.027 55.889 56.048 -0.221 0.000 1.461 90 H CB 0.385 30.027 29.762 -0.200 0.000 1.475 90 H HN 0.584 nan 8.280 nan 0.000 0.531 91 Y N 2.949 122.977 120.300 -0.452 0.000 2.345 91 Y HA 0.660 5.169 4.550 -0.069 0.000 0.331 91 Y C -1.131 174.367 175.900 -0.671 0.000 0.959 91 Y CA -1.107 56.714 58.100 -0.465 0.000 1.204 91 Y CB 0.525 38.857 38.460 -0.213 0.000 1.135 91 Y HN 0.603 nan 8.280 nan 0.000 0.477 92 A N 2.778 125.196 122.820 -0.671 0.000 2.320 92 A HA 0.657 4.936 4.320 -0.069 0.000 0.334 92 A C 1.433 178.706 177.584 -0.518 0.000 1.147 92 A CA -0.318 51.319 52.037 -0.667 0.000 0.820 92 A CB 0.582 19.271 19.000 -0.518 0.000 1.218 92 A HN 1.282 nan 8.150 nan 0.000 0.482 93 G N 0.300 108.713 108.800 -0.645 0.000 2.917 93 G HA2 -0.331 3.588 3.960 -0.069 0.000 0.249 93 G HA3 -0.331 3.588 3.960 -0.069 0.000 0.249 93 G C 0.552 174.791 174.900 -1.102 0.000 1.101 93 G CA 2.426 46.961 45.100 -0.941 0.000 0.732 93 G HN 1.035 nan 8.290 nan 0.000 0.650 94 Y N 0.009 120.238 120.300 -0.118 0.000 2.777 94 Y HA 0.514 5.022 4.550 -0.069 0.000 0.248 94 Y C 0.491 176.346 175.900 -0.076 0.000 1.127 94 Y CA -0.267 57.783 58.100 -0.082 0.000 1.149 94 Y CB 0.074 38.496 38.460 -0.064 0.000 1.230 94 Y HN 0.427 nan 8.280 nan 0.000 0.586 95 S N 0.064 115.739 115.700 -0.042 0.000 2.579 95 S HA 0.962 5.391 4.470 -0.069 0.000 0.272 95 S C -0.727 173.799 174.600 -0.123 0.000 1.141 95 S CA -0.540 57.636 58.200 -0.039 0.000 0.843 95 S CB 2.200 65.391 63.200 -0.016 0.000 1.122 95 S HN 0.322 nan 8.310 nan 0.000 0.468 96 A N 0.503 123.257 122.820 -0.110 0.000 2.437 96 A HA 0.970 5.249 4.320 -0.069 0.000 0.292 96 A C -0.317 177.161 177.584 -0.176 0.000 1.173 96 A CA -0.882 51.022 52.037 -0.220 0.000 0.785 96 A CB 1.671 20.468 19.000 -0.340 0.000 1.351 96 A HN 1.049 nan 8.150 nan 0.000 0.431 97 T N -0.505 113.889 114.554 -0.267 0.000 2.903 97 T HA 0.685 4.994 4.350 -0.069 0.000 0.299 97 T C -1.642 172.837 174.700 -0.367 0.000 1.093 97 T CA -0.215 61.795 62.100 -0.151 0.000 1.002 97 T CB 0.452 69.313 68.868 -0.011 0.000 1.127 97 T HN 0.368 nan 8.240 nan 0.000 0.488 98 F N 0.824 120.790 119.950 0.027 0.000 2.556 98 F HA 0.676 5.162 4.527 -0.068 0.000 0.327 98 F C 1.251 177.087 175.800 0.059 0.000 1.059 98 F CA -0.582 57.441 58.000 0.038 0.000 0.953 98 F CB 1.562 40.573 39.000 0.019 0.000 1.227 98 F HN 0.710 nan 8.300 nan 0.000 0.478 99 G N 0.467 109.434 108.800 0.279 0.000 2.667 99 G HA2 0.212 4.131 3.960 -0.069 0.000 0.250 99 G HA3 0.212 4.131 3.960 -0.069 0.000 0.250 99 G C 0.271 175.323 174.900 0.253 0.000 1.212 99 G CA -0.413 44.817 45.100 0.216 0.000 0.874 99 G HN 0.615 nan 8.290 nan 0.000 0.561 100 Q N 0.163 120.075 119.800 0.187 0.000 2.322 100 Q HA 0.276 4.575 4.340 -0.069 0.000 0.203 100 Q C 0.730 176.825 176.000 0.158 0.000 0.923 100 Q CA 0.665 56.564 55.803 0.160 0.000 0.949 100 Q CB -0.697 28.108 28.738 0.112 0.000 1.039 100 Q HN 1.838 nan 8.270 nan 0.000 0.496 101 G N 0.052 108.962 108.800 0.182 0.000 2.712 101 G HA2 -0.135 3.784 3.960 -0.069 0.000 0.686 101 G HA3 -0.135 3.784 3.960 -0.069 0.000 0.686 101 G C -0.913 174.025 174.900 0.063 0.000 1.321 101 G CA -0.259 44.873 45.100 0.054 0.000 0.813 101 G HN 0.292 nan 8.290 nan 0.000 0.599 102 T N 1.183 115.757 114.554 0.033 0.000 3.578 102 T HA 0.432 4.741 4.350 -0.069 0.000 0.329 102 T C 0.068 174.846 174.700 0.129 0.000 0.913 102 T CA -0.680 61.483 62.100 0.106 0.000 1.029 102 T CB 1.099 70.067 68.868 0.167 0.000 1.045 102 T HN 0.758 nan 8.240 nan 0.000 0.460 103 R N 2.694 123.258 120.500 0.108 0.000 2.254 103 R HA 0.633 4.931 4.340 -0.069 0.000 0.318 103 R C -0.661 175.747 176.300 0.180 0.000 1.031 103 R CA -0.393 55.787 56.100 0.133 0.000 0.905 103 R CB 0.638 30.990 30.300 0.087 0.000 1.050 103 R HN 0.372 nan 8.270 nan 0.000 0.456 104 V N 5.187 125.261 119.914 0.267 0.000 2.394 104 V HA 0.251 4.330 4.120 -0.069 0.000 0.282 104 V C -0.136 176.170 176.094 0.352 0.000 1.031 104 V CA -0.388 62.096 62.300 0.306 0.000 0.881 104 V CB 1.319 33.336 31.823 0.323 0.000 0.982 104 V HN 0.870 nan 8.190 nan 0.000 0.451 105 E N 4.649 124.996 120.200 0.245 0.000 2.343 105 E HA 0.661 4.970 4.350 -0.069 0.000 0.270 105 E C -1.038 175.429 176.600 -0.223 0.000 0.895 105 E CA -1.084 55.315 56.400 -0.003 0.000 0.767 105 E CB 2.194 31.989 29.700 0.159 0.000 1.248 105 E HN 0.460 nan 8.360 nan 0.000 0.440 106 I N 1.626 121.813 120.570 -0.639 0.000 2.692 106 I HA 0.057 4.186 4.170 -0.069 0.000 0.284 106 I C 0.612 176.657 176.117 -0.120 0.000 1.159 106 I CA 0.081 61.092 61.300 -0.481 0.000 1.423 106 I CB 0.359 38.065 38.000 -0.490 0.000 1.380 106 I HN 0.456 nan 8.210 nan 0.000 0.580 107 K N 5.703 126.078 120.400 -0.042 0.000 2.118 107 K HA 0.652 4.931 4.320 -0.069 0.000 0.267 107 K C -0.579 175.909 176.600 -0.187 0.000 0.991 107 K CA -0.578 55.697 56.287 -0.021 0.000 0.916 107 K CB 1.040 33.574 32.500 0.056 0.000 1.041 107 K HN 0.716 nan 8.250 nan 0.000 0.455 108 R N -0.750 119.551 120.500 -0.332 0.000 2.780 108 R HA 0.200 4.498 4.340 -0.069 0.000 0.280 108 R C -1.279 174.834 176.300 -0.311 0.000 1.016 108 R CA -0.943 54.923 56.100 -0.389 0.000 0.854 108 R CB -0.025 29.947 30.300 -0.546 0.000 1.293 108 R HN 0.596 nan 8.270 nan 0.000 0.483 109 T N -1.036 113.423 114.554 -0.159 0.000 2.868 109 T HA 0.432 4.741 4.350 -0.069 0.000 0.292 109 T C 0.443 175.231 174.700 0.147 0.000 1.028 109 T CA -0.765 61.342 62.100 0.012 0.000 1.059 109 T CB 1.071 69.949 68.868 0.017 0.000 0.991 109 T HN 0.398 nan 8.240 nan 0.000 0.531 110 V N 1.854 121.910 119.914 0.237 0.000 2.763 110 V HA 0.461 4.539 4.120 -0.069 0.000 0.306 110 V C 0.716 176.974 176.094 0.273 0.000 1.059 110 V CA 0.513 63.009 62.300 0.326 0.000 1.138 110 V CB 0.169 32.107 31.823 0.193 0.000 0.940 110 V HN 1.294 nan 8.190 nan 0.000 0.489 111 A N 4.443 127.487 122.820 0.372 0.000 2.488 111 A HA 0.825 5.104 4.320 -0.069 0.000 0.298 111 A C -0.208 177.566 177.584 0.316 0.000 1.044 111 A CA -0.207 51.995 52.037 0.276 0.000 0.693 111 A CB 1.440 20.560 19.000 0.200 0.000 1.272 111 A HN 1.404 nan 8.150 nan 0.000 0.402 112 A N 3.144 126.094 122.820 0.217 0.000 2.488 112 A HA 0.610 4.889 4.320 -0.069 0.000 0.249 112 A C -2.460 175.194 177.584 0.116 0.000 1.083 112 A CA -0.954 51.184 52.037 0.168 0.000 0.768 112 A CB -0.597 18.466 19.000 0.106 0.000 1.017 112 A HN 0.484 nan 8.150 nan 0.000 0.496 113 P HA 0.209 nan 4.420 nan 0.000 0.276 113 P C -0.332 176.989 177.300 0.035 0.000 1.243 113 P CA -0.029 63.120 63.100 0.081 0.000 0.768 113 P CB 0.937 32.539 31.700 -0.163 0.000 0.856 114 S N 1.723 117.475 115.700 0.087 0.000 2.549 114 S HA 0.261 4.689 4.470 -0.069 0.000 0.279 114 S C 0.241 174.778 174.600 -0.105 0.000 1.321 114 S CA -0.332 57.857 58.200 -0.019 0.000 1.054 114 S CB 0.163 63.458 63.200 0.158 0.000 0.899 114 S HN 0.171 nan 8.310 nan 0.000 0.497 115 V N 4.409 124.073 119.914 -0.417 0.000 2.628 115 V HA 0.648 4.726 4.120 -0.069 0.000 0.306 115 V C -0.857 174.773 176.094 -0.773 0.000 1.045 115 V CA -0.603 61.480 62.300 -0.363 0.000 0.905 115 V CB 1.117 32.794 31.823 -0.243 0.000 0.997 115 V HN 0.779 nan 8.190 nan 0.000 0.436 116 F N 3.769 123.663 119.950 -0.093 0.000 2.601 116 F HA 0.689 5.174 4.527 -0.070 0.000 0.309 116 F C -0.368 175.253 175.800 -0.298 0.000 1.089 116 F CA -0.625 57.228 58.000 -0.245 0.000 0.940 116 F CB 2.075 40.868 39.000 -0.344 0.000 1.273 116 F HN 0.374 nan 8.300 nan 0.000 0.450 117 I N 2.273 122.708 120.570 -0.224 0.000 2.509 117 I HA 0.638 4.766 4.170 -0.069 0.000 0.293 117 I C -1.796 174.125 176.117 -0.328 0.000 1.020 117 I CA -0.621 60.633 61.300 -0.077 0.000 1.088 117 I CB 1.323 39.428 38.000 0.176 0.000 1.267 117 I HN 0.471 nan 8.210 nan 0.000 0.430 118 F N 7.337 127.370 119.950 0.139 0.000 2.477 118 F HA 0.565 5.049 4.527 -0.072 0.000 0.335 118 F C -2.129 173.589 175.800 -0.137 0.000 1.130 118 F CA -2.374 55.607 58.000 -0.031 0.000 0.948 118 F CB 0.987 39.984 39.000 -0.005 0.000 1.154 118 F HN 0.260 nan 8.300 nan 0.000 0.439 119 P HA -0.020 nan 4.420 nan 0.000 0.267 119 P C -2.443 174.788 177.300 -0.115 0.000 1.195 119 P CA -0.722 62.112 63.100 -0.443 0.000 0.773 119 P CB -0.268 31.075 31.700 -0.594 0.000 0.837 120 P HA 0.017 nan 4.420 nan 0.000 0.271 120 P C -0.164 177.070 177.300 -0.110 0.000 1.216 120 P CA 0.027 63.041 63.100 -0.142 0.000 0.776 120 P CB 0.213 31.739 31.700 -0.290 0.000 0.881 121 S N 1.282 116.927 115.700 -0.092 0.000 2.563 121 S HA -0.016 4.413 4.470 -0.069 0.000 0.284 121 S C 0.766 175.326 174.600 -0.067 0.000 1.331 121 S CA -0.189 57.970 58.200 -0.069 0.000 1.047 121 S CB 0.097 63.257 63.200 -0.066 0.000 0.859 121 S HN 0.349 nan 8.310 nan 0.000 0.514 122 D N 1.090 121.466 120.400 -0.041 0.000 2.178 122 D HA -0.114 4.484 4.640 -0.069 0.000 0.201 122 D C 1.843 178.124 176.300 -0.032 0.000 0.980 122 D CA 1.579 55.563 54.000 -0.026 0.000 0.842 122 D CB -0.270 40.527 40.800 -0.006 0.000 0.948 122 D HN 0.921 nan 8.370 nan 0.000 0.472 123 E N 0.726 120.905 120.200 -0.035 0.000 2.017 123 E HA -0.263 4.046 4.350 -0.069 0.000 0.193 123 E C 2.012 178.584 176.600 -0.046 0.000 0.997 123 E CA 1.048 57.427 56.400 -0.034 0.000 0.804 123 E CB -0.149 29.532 29.700 -0.033 0.000 0.757 123 E HN 0.194 nan 8.360 nan 0.000 0.448 124 Q N -0.072 119.690 119.800 -0.062 0.000 2.197 124 Q HA -0.199 4.099 4.340 -0.069 0.000 0.207 124 Q C 2.296 178.244 176.000 -0.087 0.000 0.984 124 Q CA 1.339 57.097 55.803 -0.076 0.000 0.869 124 Q CB -0.046 28.634 28.738 -0.096 0.000 0.906 124 Q HN 0.366 nan 8.270 nan 0.000 0.426 125 L N 1.060 122.225 121.223 -0.096 0.000 2.109 125 L HA -0.126 4.173 4.340 -0.069 0.000 0.207 125 L C 2.220 179.062 176.870 -0.046 0.000 1.086 125 L CA 1.751 56.531 54.840 -0.101 0.000 0.760 125 L CB -0.387 41.614 42.059 -0.097 0.000 0.910 125 L HN 0.041 nan 8.230 nan 0.000 0.437 126 K N -0.909 119.473 120.400 -0.030 0.000 2.288 126 K HA -0.060 4.219 4.320 -0.069 0.000 0.201 126 K C 1.913 178.503 176.600 -0.016 0.000 1.048 126 K CA 1.125 57.404 56.287 -0.013 0.000 0.956 126 K CB 0.101 32.595 32.500 -0.010 0.000 0.746 126 K HN 0.531 nan 8.250 nan 0.000 0.461 127 S N -1.538 114.146 115.700 -0.027 0.000 2.562 127 S HA 0.102 4.531 4.470 -0.069 0.000 0.221 127 S C 1.213 175.799 174.600 -0.024 0.000 0.975 127 S CA 0.613 58.798 58.200 -0.025 0.000 0.918 127 S CB 0.527 63.709 63.200 -0.030 0.000 0.772 127 S HN 0.418 nan 8.310 nan 0.000 0.531 128 G N -0.570 108.213 108.800 -0.028 0.000 2.260 128 G HA2 -0.066 3.853 3.960 -0.069 0.000 0.179 128 G HA3 -0.066 3.853 3.960 -0.069 0.000 0.179 128 G C 0.033 174.914 174.900 -0.032 0.000 1.002 128 G CA -0.053 45.035 45.100 -0.020 0.000 0.677 128 G HN 0.625 nan 8.290 nan 0.000 0.486 129 T N 0.422 114.938 114.554 -0.064 0.000 2.912 129 T HA 0.729 5.038 4.350 -0.069 0.000 0.299 129 T C -0.406 174.190 174.700 -0.173 0.000 1.052 129 T CA 0.344 62.389 62.100 -0.092 0.000 0.996 129 T CB 2.012 70.837 68.868 -0.072 0.000 1.070 129 T HN 1.373 nan 8.240 nan 0.000 0.465 130 A N 2.256 124.925 122.820 -0.251 0.000 2.267 130 A HA 0.710 4.989 4.320 -0.069 0.000 0.315 130 A C 0.076 177.491 177.584 -0.281 0.000 1.297 130 A CA -0.619 51.162 52.037 -0.426 0.000 0.865 130 A CB 0.437 18.833 19.000 -1.007 0.000 1.165 130 A HN 0.679 nan 8.150 nan 0.000 0.513 131 S N 1.061 116.634 115.700 -0.211 0.000 2.508 131 S HA 0.612 5.041 4.470 -0.069 0.000 0.284 131 S C -0.188 174.341 174.600 -0.119 0.000 1.192 131 S CA -0.478 57.636 58.200 -0.145 0.000 1.070 131 S CB 1.345 64.488 63.200 -0.095 0.000 1.004 131 S HN 0.590 nan 8.310 nan 0.000 0.493 132 V N 3.226 123.080 119.914 -0.099 0.000 2.789 132 V HA 0.618 4.697 4.120 -0.069 0.000 0.311 132 V C -0.822 175.376 176.094 0.173 0.000 1.073 132 V CA -0.667 61.656 62.300 0.038 0.000 0.921 132 V CB 2.063 33.874 31.823 -0.019 0.000 1.009 132 V HN 0.675 nan 8.190 nan 0.000 0.426 133 V N 2.859 123.042 119.914 0.448 0.000 2.569 133 V HA 0.393 4.472 4.120 -0.069 0.000 0.301 133 V C -0.323 176.163 176.094 0.653 0.000 1.044 133 V CA -0.503 62.111 62.300 0.525 0.000 0.874 133 V CB 1.798 33.832 31.823 0.352 0.000 1.002 133 V HN 1.008 nan 8.190 nan 0.000 0.424 134 c N 6.427 125.377 118.600 0.583 0.000 2.364 134 c HA 0.797 5.326 4.570 -0.069 0.000 0.356 134 c C -0.436 173.842 174.090 0.314 0.000 1.201 134 c CA -0.428 56.080 56.329 0.298 0.000 2.227 134 c CB 0.905 43.412 42.510 -0.004 0.000 2.387 134 c HN 0.873 nan 8.230 nan 0.000 0.546 135 L N 5.446 126.838 121.223 0.282 0.000 2.438 135 L HA 0.655 4.954 4.340 -0.069 0.000 0.270 135 L C -1.944 175.083 176.870 0.261 0.000 0.972 135 L CA -0.394 54.636 54.840 0.317 0.000 0.831 135 L CB 1.569 43.900 42.059 0.454 0.000 1.273 135 L HN 0.502 nan 8.230 nan 0.000 0.405 136 L N 4.860 126.228 121.223 0.242 0.000 2.294 136 L HA 0.485 4.784 4.340 -0.069 0.000 0.283 136 L C -0.159 176.971 176.870 0.433 0.000 1.015 136 L CA -0.190 54.792 54.840 0.237 0.000 0.831 136 L CB 0.988 43.073 42.059 0.044 0.000 1.217 136 L HN 0.589 nan 8.230 nan 0.000 0.420 137 N N 3.906 122.831 118.700 0.376 0.000 2.444 137 N HA 0.362 5.061 4.740 -0.069 0.000 0.262 137 N C -0.841 174.816 175.510 0.246 0.000 0.974 137 N CA -0.168 53.062 53.050 0.300 0.000 0.933 137 N CB 0.545 39.226 38.487 0.323 0.000 1.137 137 N HN 0.446 nan 8.380 nan 0.000 0.498 138 N N 2.552 121.301 118.700 0.081 0.000 2.525 138 N HA -0.210 4.489 4.740 -0.069 0.000 0.283 138 N C -1.404 174.148 175.510 0.070 0.000 1.259 138 N CA 0.961 54.002 53.050 -0.015 0.000 0.689 138 N CB -1.140 37.371 38.487 0.039 0.000 0.899 138 N HN 0.472 nan 8.380 nan 0.000 0.541 139 F N -0.269 119.722 119.950 0.068 0.000 2.650 139 F HA 0.836 5.323 4.527 -0.066 0.000 0.320 139 F C -0.788 175.159 175.800 0.245 0.000 1.091 139 F CA -1.268 56.740 58.000 0.013 0.000 0.962 139 F CB 1.421 40.205 39.000 -0.359 0.000 1.363 139 F HN 0.112 nan 8.300 nan 0.000 0.482 140 Y N 1.986 122.529 120.300 0.405 0.000 2.424 140 Y HA 0.496 5.005 4.550 -0.068 0.000 0.323 140 Y C -2.993 173.221 175.900 0.524 0.000 1.174 140 Y CA -1.853 56.509 58.100 0.437 0.000 1.060 140 Y CB 2.439 41.034 38.460 0.224 0.000 1.314 140 Y HN 0.497 nan 8.280 nan 0.000 0.439 141 P HA 0.279 nan 4.420 nan 0.000 0.333 141 P C -0.075 177.262 177.300 0.062 0.000 1.315 141 P CA 0.083 62.851 63.100 -0.553 0.000 0.746 141 P CB 1.331 32.738 31.700 -0.489 0.000 1.575 142 R N -0.513 119.854 120.500 -0.222 0.000 2.112 142 R HA 0.019 4.318 4.340 -0.069 0.000 0.216 142 R C 0.347 176.676 176.300 0.047 0.000 1.080 142 R CA 0.637 56.578 56.100 -0.266 0.000 0.996 142 R CB -0.767 29.010 30.300 -0.873 0.000 0.902 142 R HN 0.303 nan 8.270 nan 0.000 0.449 143 E N 0.964 121.147 120.200 -0.029 0.000 2.752 143 E HA 0.070 4.379 4.350 -0.069 0.000 0.241 143 E C -1.075 175.558 176.600 0.055 0.000 1.016 143 E CA 0.844 57.238 56.400 -0.011 0.000 0.952 143 E CB 0.868 30.538 29.700 -0.048 0.000 0.921 143 E HN 0.434 nan 8.360 nan 0.000 0.515 144 A N 3.988 126.812 122.820 0.007 0.000 2.539 144 A HA 0.681 4.960 4.320 -0.069 0.000 0.296 144 A C -1.004 176.531 177.584 -0.081 0.000 1.073 144 A CA -0.888 51.106 52.037 -0.072 0.000 0.700 144 A CB 1.649 20.427 19.000 -0.368 0.000 1.296 144 A HN 0.422 nan 8.150 nan 0.000 0.405 145 K N 1.322 121.662 120.400 -0.099 0.000 2.471 145 K HA 0.681 4.959 4.320 -0.069 0.000 0.252 145 K C -1.973 174.562 176.600 -0.110 0.000 0.938 145 K CA -0.423 55.817 56.287 -0.079 0.000 0.796 145 K CB 2.001 34.466 32.500 -0.059 0.000 1.161 145 K HN 0.506 nan 8.250 nan 0.000 0.425 146 V N 3.507 123.360 119.914 -0.101 0.000 2.638 146 V HA 0.414 4.493 4.120 -0.069 0.000 0.306 146 V C -0.948 175.054 176.094 -0.154 0.000 1.052 146 V CA -0.795 61.410 62.300 -0.160 0.000 0.885 146 V CB 1.698 33.432 31.823 -0.148 0.000 0.999 146 V HN 0.828 nan 8.190 nan 0.000 0.424 147 Q N 2.541 122.204 119.800 -0.228 0.000 2.285 147 Q HA 0.412 4.711 4.340 -0.069 0.000 0.269 147 Q C -1.792 174.102 176.000 -0.177 0.000 1.030 147 Q CA -0.492 55.232 55.803 -0.131 0.000 0.788 147 Q CB 2.591 31.285 28.738 -0.073 0.000 1.266 147 Q HN 0.757 nan 8.270 nan 0.000 0.438 148 W N 2.678 123.981 121.300 0.005 0.000 2.316 148 W HA 0.419 5.024 4.660 -0.092 0.000 0.321 148 W C -0.086 176.414 176.519 -0.033 0.000 1.203 148 W CA -0.198 57.151 57.345 0.006 0.000 1.214 148 W CB 1.053 30.532 29.460 0.032 0.000 1.169 148 W HN 0.263 nan 8.180 nan 0.000 0.561 149 K N 1.904 122.437 120.400 0.221 0.000 2.501 149 K HA 0.668 4.946 4.320 -0.069 0.000 0.252 149 K C -1.549 175.028 176.600 -0.038 0.000 0.934 149 K CA -1.037 55.279 56.287 0.048 0.000 0.797 149 K CB 2.588 35.081 32.500 -0.011 0.000 1.270 149 K HN 0.124 nan 8.250 nan 0.000 0.431 150 V N 2.405 122.205 119.914 -0.191 0.000 2.588 150 V HA 0.140 4.219 4.120 -0.069 0.000 0.304 150 V C -0.481 175.385 176.094 -0.380 0.000 1.042 150 V CA -0.714 61.301 62.300 -0.475 0.000 0.877 150 V CB 1.669 33.053 31.823 -0.731 0.000 0.996 150 V HN 0.877 nan 8.190 nan 0.000 0.425 151 D N 4.719 124.906 120.400 -0.355 0.000 2.745 151 D HA -0.253 4.345 4.640 -0.069 0.000 0.225 151 D C 1.194 177.422 176.300 -0.121 0.000 1.212 151 D CA 1.507 55.403 54.000 -0.173 0.000 0.632 151 D CB -0.651 40.108 40.800 -0.068 0.000 0.994 151 D HN 0.941 nan 8.370 nan 0.000 0.407 152 N N -2.300 116.326 118.700 -0.123 0.000 2.936 152 N HA -0.283 4.416 4.740 -0.069 0.000 0.236 152 N C -0.079 175.395 175.510 -0.059 0.000 0.930 152 N CA 1.000 54.004 53.050 -0.078 0.000 0.966 152 N CB -0.678 37.774 38.487 -0.058 0.000 1.090 152 N HN 0.429 nan 8.380 nan 0.000 0.592 153 A N 1.412 124.189 122.820 -0.071 0.000 2.310 153 A HA 0.443 4.722 4.320 -0.069 0.000 0.300 153 A C 0.445 178.011 177.584 -0.030 0.000 1.269 153 A CA -0.322 51.687 52.037 -0.048 0.000 0.909 153 A CB 0.521 19.490 19.000 -0.052 0.000 1.144 153 A HN 0.351 nan 8.150 nan 0.000 0.540 154 L N 2.965 124.183 121.223 -0.009 0.000 2.700 154 L HA -0.037 4.261 4.340 -0.069 0.000 0.276 154 L C 0.266 177.153 176.870 0.029 0.000 1.200 154 L CA 1.000 55.850 54.840 0.017 0.000 0.951 154 L CB -0.050 42.016 42.059 0.012 0.000 1.226 154 L HN 0.672 nan 8.230 nan 0.000 0.489 155 Q N 3.569 123.410 119.800 0.068 0.000 2.259 155 Q HA 0.457 4.755 4.340 -0.069 0.000 0.246 155 Q C -0.482 175.566 176.000 0.080 0.000 0.920 155 Q CA -0.184 55.660 55.803 0.069 0.000 0.895 155 Q CB 1.671 30.473 28.738 0.106 0.000 1.220 155 Q HN 0.745 nan 8.270 nan 0.000 0.439 156 S N -1.024 114.706 115.700 0.052 0.000 2.536 156 S HA 0.554 4.983 4.470 -0.069 0.000 0.271 156 S C 0.156 174.778 174.600 0.036 0.000 1.134 156 S CA 0.279 58.508 58.200 0.049 0.000 0.897 156 S CB 1.189 64.411 63.200 0.035 0.000 1.094 156 S HN 0.848 nan 8.310 nan 0.000 0.473 157 G N 3.048 111.871 108.800 0.039 0.000 2.155 157 G HA2 -0.240 3.679 3.960 -0.069 0.000 0.257 157 G HA3 -0.240 3.679 3.960 -0.069 0.000 0.257 157 G C -0.036 174.874 174.900 0.016 0.000 0.983 157 G CA 0.632 45.748 45.100 0.027 0.000 0.676 157 G HN 1.151 nan 8.290 nan 0.000 0.528 158 N N -0.840 117.865 118.700 0.009 0.000 2.547 158 N HA 0.372 5.071 4.740 -0.069 0.000 0.285 158 N C -0.250 175.224 175.510 -0.061 0.000 1.600 158 N CA 0.546 53.583 53.050 -0.022 0.000 0.872 158 N CB 0.119 38.588 38.487 -0.030 0.000 1.412 158 N HN 1.050 nan 8.380 nan 0.000 0.489 159 S N -0.957 114.736 115.700 -0.012 0.000 2.541 159 S HA 0.600 5.028 4.470 -0.069 0.000 0.271 159 S C -1.237 173.405 174.600 0.070 0.000 1.133 159 S CA -0.632 57.571 58.200 0.005 0.000 0.876 159 S CB 2.579 65.821 63.200 0.070 0.000 1.105 159 S HN 0.147 nan 8.310 nan 0.000 0.470 160 Q N 0.701 120.553 119.800 0.087 0.000 2.372 160 Q HA 0.517 4.816 4.340 -0.069 0.000 0.273 160 Q C -1.245 174.826 176.000 0.118 0.000 1.078 160 Q CA -0.574 55.281 55.803 0.085 0.000 0.806 160 Q CB 2.693 31.463 28.738 0.054 0.000 1.332 160 Q HN 0.785 nan 8.270 nan 0.000 0.435 161 E N 0.372 120.637 120.200 0.108 0.000 2.235 161 E HA 0.649 4.958 4.350 -0.069 0.000 0.265 161 E C -1.296 175.361 176.600 0.096 0.000 0.940 161 E CA -0.534 55.936 56.400 0.117 0.000 0.819 161 E CB 2.195 31.960 29.700 0.109 0.000 1.206 161 E HN 0.286 nan 8.360 nan 0.000 0.409 162 S N 0.785 116.549 115.700 0.106 0.000 2.566 162 S HA 0.439 4.868 4.470 -0.069 0.000 0.273 162 S C -1.585 173.083 174.600 0.112 0.000 1.157 162 S CA -0.676 57.580 58.200 0.093 0.000 0.938 162 S CB 1.092 64.342 63.200 0.082 0.000 1.087 162 S HN 0.248 nan 8.310 nan 0.000 0.474 163 V N 3.352 123.327 119.914 0.103 0.000 2.555 163 V HA 0.631 4.710 4.120 -0.069 0.000 0.302 163 V C 0.703 176.862 176.094 0.109 0.000 1.038 163 V CA -0.927 61.447 62.300 0.122 0.000 0.887 163 V CB 1.369 33.260 31.823 0.114 0.000 0.991 163 V HN 0.958 nan 8.190 nan 0.000 0.434 164 T N 0.895 115.514 114.554 0.108 0.000 2.766 164 T HA 0.368 4.677 4.350 -0.069 0.000 0.295 164 T C 0.018 174.798 174.700 0.133 0.000 1.024 164 T CA -0.641 61.509 62.100 0.085 0.000 1.018 164 T CB 0.872 69.762 68.868 0.036 0.000 1.002 164 T HN 0.673 nan 8.240 nan 0.000 0.532 165 E N 0.711 120.958 120.200 0.079 0.000 2.369 165 E HA 0.096 4.405 4.350 -0.069 0.000 0.255 165 E C 0.239 176.799 176.600 -0.067 0.000 1.172 165 E CA -0.410 56.033 56.400 0.071 0.000 0.932 165 E CB 0.484 30.210 29.700 0.043 0.000 1.040 165 E HN 0.618 nan 8.360 nan 0.000 0.454 166 Q N 1.377 121.063 119.800 -0.191 0.000 2.262 166 Q HA -0.077 4.221 4.340 -0.069 0.000 0.298 166 Q C -0.453 175.401 176.000 -0.243 0.000 1.083 166 Q CA 0.440 55.971 55.803 -0.455 0.000 0.962 166 Q CB 0.155 28.637 28.738 -0.428 0.000 1.104 166 Q HN 0.326 nan 8.270 nan 0.000 0.376 167 D N 0.849 121.103 120.400 -0.243 0.000 2.458 167 D HA -0.052 4.546 4.640 -0.069 0.000 0.243 167 D C 0.866 177.100 176.300 -0.109 0.000 1.146 167 D CA 0.362 54.282 54.000 -0.134 0.000 0.877 167 D CB 0.864 41.593 40.800 -0.118 0.000 1.176 167 D HN 0.480 nan 8.370 nan 0.000 0.461 168 S N 3.169 118.838 115.700 -0.052 0.000 2.419 168 S HA -0.256 4.173 4.470 -0.069 0.000 0.233 168 S C 1.502 176.081 174.600 -0.034 0.000 1.016 168 S CA 1.246 59.436 58.200 -0.017 0.000 0.974 168 S CB -0.314 62.895 63.200 0.015 0.000 0.786 168 S HN 0.683 nan 8.310 nan 0.000 0.492 169 K N 2.132 122.504 120.400 -0.047 0.000 2.141 169 K HA 0.115 4.394 4.320 -0.069 0.000 0.202 169 K C 1.399 177.960 176.600 -0.066 0.000 1.045 169 K CA 1.140 57.398 56.287 -0.047 0.000 0.971 169 K CB -0.412 32.066 32.500 -0.038 0.000 0.795 169 K HN 0.501 nan 8.250 nan 0.000 0.459 170 D N -0.569 119.779 120.400 -0.085 0.000 2.407 170 D HA 0.113 4.712 4.640 -0.069 0.000 0.208 170 D C -0.006 176.197 176.300 -0.161 0.000 1.083 170 D CA 0.026 53.965 54.000 -0.103 0.000 0.844 170 D CB 0.572 41.325 40.800 -0.079 0.000 0.967 170 D HN 0.070 nan 8.370 nan 0.000 0.506 171 S N -1.037 114.544 115.700 -0.197 0.000 3.270 171 S HA -0.212 4.217 4.470 -0.069 0.000 0.293 171 S C 0.663 175.050 174.600 -0.355 0.000 1.278 171 S CA 1.157 59.183 58.200 -0.291 0.000 1.038 171 S CB -2.576 60.442 63.200 -0.302 0.000 1.218 171 S HN 0.858 nan 8.310 nan 0.000 0.659 172 T N -1.047 113.337 114.554 -0.284 0.000 2.824 172 T HA 0.678 4.987 4.350 -0.069 0.000 0.277 172 T C -0.122 174.276 174.700 -0.504 0.000 0.975 172 T CA -0.521 61.425 62.100 -0.257 0.000 0.966 172 T CB 0.697 69.479 68.868 -0.143 0.000 1.054 172 T HN 0.187 nan 8.240 nan 0.000 0.533 173 Y N -0.730 119.329 120.300 -0.402 0.000 2.487 173 Y HA 0.635 5.144 4.550 -0.068 0.000 0.337 173 Y C 0.639 176.003 175.900 -0.893 0.000 1.076 173 Y CA -0.875 56.881 58.100 -0.573 0.000 1.115 173 Y CB 2.308 40.415 38.460 -0.588 0.000 1.235 173 Y HN 0.682 nan 8.280 nan 0.000 0.468 174 S N 2.170 117.706 115.700 -0.273 0.000 2.536 174 S HA 0.698 5.126 4.470 -0.069 0.000 0.287 174 S C -1.670 173.027 174.600 0.160 0.000 1.101 174 S CA -0.739 57.430 58.200 -0.053 0.000 0.950 174 S CB 1.408 64.624 63.200 0.028 0.000 1.056 174 S HN 0.581 nan 8.310 nan 0.000 0.481 175 L N 2.848 124.287 121.223 0.361 0.000 2.431 175 L HA 0.772 5.071 4.340 -0.069 0.000 0.266 175 L C -0.573 176.441 176.870 0.239 0.000 0.978 175 L CA -0.290 54.730 54.840 0.300 0.000 0.822 175 L CB 1.972 44.252 42.059 0.368 0.000 1.310 175 L HN 0.747 nan 8.230 nan 0.000 0.409 176 S N 2.003 117.817 115.700 0.189 0.000 2.593 176 S HA 0.790 5.218 4.470 -0.069 0.000 0.297 176 S C -0.498 174.221 174.600 0.197 0.000 1.112 176 S CA -0.518 57.799 58.200 0.195 0.000 1.043 176 S CB 1.741 65.040 63.200 0.166 0.000 1.054 176 S HN 0.741 nan 8.310 nan 0.000 0.516 177 S N 1.313 117.166 115.700 0.254 0.000 2.614 177 S HA 0.623 5.052 4.470 -0.069 0.000 0.288 177 S C -0.993 173.890 174.600 0.471 0.000 1.137 177 S CA -0.537 57.858 58.200 0.324 0.000 0.992 177 S CB 1.202 64.599 63.200 0.327 0.000 1.026 177 S HN 0.783 nan 8.310 nan 0.000 0.486 178 T N 4.843 119.575 114.554 0.297 0.000 2.779 178 T HA 0.474 4.783 4.350 -0.069 0.000 0.280 178 T C -0.718 173.938 174.700 -0.072 0.000 0.987 178 T CA -0.456 61.739 62.100 0.158 0.000 0.966 178 T CB 1.118 70.028 68.868 0.069 0.000 0.933 178 T HN 0.618 nan 8.240 nan 0.000 0.442 179 L N 4.321 125.287 121.223 -0.429 0.000 2.259 179 L HA 0.396 4.695 4.340 -0.069 0.000 0.288 179 L C -0.034 176.640 176.870 -0.327 0.000 1.051 179 L CA 0.043 54.505 54.840 -0.629 0.000 0.824 179 L CB 0.380 41.600 42.059 -1.398 0.000 1.206 179 L HN 0.651 nan 8.230 nan 0.000 0.429 180 T N 6.287 120.728 114.554 -0.187 0.000 2.733 180 T HA 0.601 4.910 4.350 -0.069 0.000 0.294 180 T C -0.138 174.515 174.700 -0.079 0.000 0.956 180 T CA -0.315 61.713 62.100 -0.121 0.000 0.987 180 T CB 0.391 69.213 68.868 -0.078 0.000 0.920 180 T HN 0.351 nan 8.240 nan 0.000 0.470 181 L N 1.895 123.087 121.223 -0.050 0.000 2.301 181 L HA 0.645 4.944 4.340 -0.069 0.000 0.264 181 L C 1.108 177.987 176.870 0.015 0.000 1.016 181 L CA -1.137 53.718 54.840 0.026 0.000 0.821 181 L CB 1.566 43.711 42.059 0.143 0.000 1.346 181 L HN 0.690 nan 8.230 nan 0.000 0.429 182 S N 0.229 115.956 115.700 0.045 0.000 2.423 182 S HA 0.293 4.722 4.470 -0.069 0.000 0.244 182 S C 0.333 174.982 174.600 0.082 0.000 1.267 182 S CA -0.417 57.804 58.200 0.036 0.000 0.988 182 S CB 0.194 63.420 63.200 0.044 0.000 0.978 182 S HN 0.537 nan 8.310 nan 0.000 0.506 187 E N 1.481 121.777 120.200 0.160 0.000 2.476 187 E HA 0.142 4.451 4.350 -0.069 0.000 0.191 187 E C 1.211 177.777 176.600 -0.057 0.000 1.064 187 E CA 0.545 56.958 56.400 0.022 0.000 0.866 187 E CB 0.337 30.099 29.700 0.104 0.000 0.952 187 E HN 0.432 nan 8.360 nan 0.000 0.492 188 K N 1.058 121.390 120.400 -0.113 0.000 2.708 188 K HA 0.193 4.471 4.320 -0.069 0.000 0.219 188 K C -0.598 175.619 176.600 -0.638 0.000 1.068 188 K CA 0.274 56.383 56.287 -0.296 0.000 1.212 188 K CB -0.320 32.004 32.500 -0.294 0.000 0.978 188 K HN 0.220 nan 8.250 nan 0.000 0.475 189 H N -2.762 116.243 119.070 -0.109 0.000 0.000 189 H HA 0.522 5.059 4.556 -0.032 0.000 0.000 189 H C 0.565 175.795 175.328 -0.163 0.000 0.000 189 H CA -0.853 55.081 56.048 -0.190 0.000 0.000 189 H CB 1.998 31.558 29.762 -0.337 0.000 0.000 189 H HN -0.026 nan 8.280 nan 0.000 0.000 190 K N -0.042 120.313 120.400 -0.074 0.000 3.105 190 K HA 0.189 4.468 4.320 -0.069 0.000 0.209 190 K C -0.850 175.682 176.600 -0.114 0.000 1.828 190 K CA 0.565 56.830 56.287 -0.037 0.000 1.382 190 K CB 0.826 33.305 32.500 -0.035 0.000 2.153 190 K HN 0.261 nan 8.250 nan 0.000 0.588 191 V N 3.808 123.564 119.914 -0.263 0.000 2.348 191 V HA 0.333 4.412 4.120 -0.069 0.000 0.270 191 V C -0.890 174.906 176.094 -0.496 0.000 1.037 191 V CA -0.544 61.594 62.300 -0.270 0.000 0.872 191 V CB 0.277 32.001 31.823 -0.166 0.000 1.002 191 V HN 0.102 nan 8.190 nan 0.000 0.464 192 Y N 3.081 123.100 120.300 -0.468 0.000 2.342 192 Y HA 0.775 5.307 4.550 -0.030 0.000 0.334 192 Y C 0.433 176.199 175.900 -0.223 0.000 1.067 192 Y CA -0.332 57.539 58.100 -0.381 0.000 1.128 192 Y CB 1.935 40.022 38.460 -0.622 0.000 1.200 192 Y HN 0.720 nan 8.280 nan 0.000 0.464 193 A N 1.319 124.230 122.820 0.151 0.000 2.609 193 A HA 0.728 5.007 4.320 -0.069 0.000 0.291 193 A C -1.797 175.770 177.584 -0.028 0.000 1.096 193 A CA -0.746 51.333 52.037 0.070 0.000 0.684 193 A CB 1.315 20.302 19.000 -0.022 0.000 1.282 193 A HN 0.822 nan 8.150 nan 0.000 0.412 194 c N 0.715 119.166 118.600 -0.249 0.000 2.481 194 c HA 0.782 5.311 4.570 -0.069 0.000 0.324 194 c C -0.733 173.151 174.090 -0.343 0.000 1.170 194 c CA -0.220 55.752 56.329 -0.596 0.000 1.361 194 c CB 0.513 42.607 42.510 -0.693 0.000 1.977 194 c HN 0.971 nan 8.230 nan 0.000 0.459 195 E N 4.324 124.334 120.200 -0.316 0.000 2.176 195 E HA 0.716 5.025 4.350 -0.069 0.000 0.267 195 E C -1.566 174.917 176.600 -0.195 0.000 0.893 195 E CA -0.421 55.861 56.400 -0.197 0.000 0.761 195 E CB 1.705 31.323 29.700 -0.136 0.000 1.133 195 E HN 0.602 nan 8.360 nan 0.000 0.409 196 V N 3.560 123.375 119.914 -0.164 0.000 2.540 196 V HA 0.469 4.548 4.120 -0.069 0.000 0.302 196 V C -0.279 175.745 176.094 -0.117 0.000 1.035 196 V CA -0.609 61.594 62.300 -0.161 0.000 0.873 196 V CB 1.913 33.625 31.823 -0.185 0.000 0.992 196 V HN 0.852 nan 8.190 nan 0.000 0.428 197 T N 1.201 115.694 114.554 -0.101 0.000 2.841 197 T HA 0.747 5.056 4.350 -0.069 0.000 0.285 197 T C -1.041 173.641 174.700 -0.031 0.000 0.991 197 T CA -0.571 61.491 62.100 -0.063 0.000 0.966 197 T CB 1.422 70.254 68.868 -0.060 0.000 0.962 197 T HN 0.839 nan 8.240 nan 0.000 0.438 198 H N 1.575 120.568 119.070 -0.129 0.000 2.980 198 H HA 0.410 4.924 4.556 -0.070 0.000 0.367 198 H C 0.854 176.142 175.328 -0.067 0.000 1.206 198 H CA -0.661 55.310 56.048 -0.128 0.000 1.126 198 H CB 2.451 32.110 29.762 -0.172 0.000 1.838 198 H HN 0.722 nan 8.280 nan 0.000 0.552 199 Q N 1.737 121.142 119.800 -0.658 0.000 2.451 199 Q HA 0.123 4.422 4.340 -0.069 0.000 0.206 199 Q C 0.339 176.203 176.000 -0.226 0.000 0.947 199 Q CA 0.925 56.515 55.803 -0.356 0.000 0.937 199 Q CB 0.327 28.875 28.738 -0.317 0.000 1.025 199 Q HN 0.675 nan 8.270 nan 0.000 0.511 200 G N 0.883 109.574 108.800 -0.182 0.000 3.502 200 G HA2 0.301 4.220 3.960 -0.069 0.000 0.267 200 G HA3 0.301 4.220 3.960 -0.069 0.000 0.267 200 G C -0.514 174.451 174.900 0.108 0.000 1.090 200 G CA -0.293 44.844 45.100 0.063 0.000 0.795 200 G HN 0.132 nan 8.290 nan 0.000 0.535 201 L N 0.817 122.079 121.223 0.065 0.000 2.307 201 L HA 0.446 4.744 4.340 -0.069 0.000 0.284 201 L C 1.597 178.470 176.870 0.004 0.000 1.023 201 L CA -0.340 54.525 54.840 0.040 0.000 0.810 201 L CB 1.760 43.840 42.059 0.034 0.000 1.231 201 L HN 0.049 nan 8.230 nan 0.000 0.423 202 S N 1.598 117.299 115.700 0.002 0.000 2.453 202 S HA 0.046 4.475 4.470 -0.069 0.000 0.231 202 S C 0.586 175.177 174.600 -0.016 0.000 1.005 202 S CA 0.906 59.102 58.200 -0.007 0.000 0.949 202 S CB 0.057 63.254 63.200 -0.004 0.000 0.774 202 S HN 0.785 nan 8.310 nan 0.000 0.510 203 S N 0.013 115.701 115.700 -0.019 0.000 2.656 203 S HA 0.689 5.118 4.470 -0.069 0.000 0.273 203 S C -3.304 171.275 174.600 -0.035 0.000 1.168 203 S CA -1.524 56.659 58.200 -0.027 0.000 0.817 203 S CB 0.951 64.134 63.200 -0.027 0.000 1.146 203 S HN 0.118 nan 8.310 nan 0.000 0.475 204 P HA 0.450 nan 4.420 nan 0.000 0.270 204 P C -1.101 176.162 177.300 -0.063 0.000 1.223 204 P CA -0.460 62.606 63.100 -0.056 0.000 0.785 204 P CB 0.335 31.999 31.700 -0.061 0.000 0.923 205 V N 1.271 121.136 119.914 -0.082 0.000 2.604 205 V HA 0.504 4.583 4.120 -0.069 0.000 0.305 205 V C -0.164 175.865 176.094 -0.108 0.000 1.043 205 V CA -0.257 61.989 62.300 -0.091 0.000 0.888 205 V CB 2.149 33.910 31.823 -0.103 0.000 0.995 205 V HN 0.524 nan 8.190 nan 0.000 0.429 206 T N 4.652 119.147 114.554 -0.097 0.000 2.985 206 T HA 0.411 4.720 4.350 -0.069 0.000 0.315 206 T C -0.654 173.997 174.700 -0.083 0.000 1.001 206 T CA -0.762 61.280 62.100 -0.097 0.000 1.016 206 T CB 0.891 69.713 68.868 -0.076 0.000 0.993 206 T HN 0.401 nan 8.240 nan 0.000 0.454 207 K N 2.435 122.780 120.400 -0.092 0.000 2.182 207 K HA 0.796 5.075 4.320 -0.069 0.000 0.262 207 K C 0.008 176.617 176.600 0.016 0.000 0.957 207 K CA -0.593 55.663 56.287 -0.052 0.000 0.842 207 K CB 2.039 34.488 32.500 -0.086 0.000 1.099 207 K HN 0.755 nan 8.250 nan 0.000 0.438 208 S N 1.672 117.420 115.700 0.081 0.000 2.671 208 S HA 0.843 5.271 4.470 -0.069 0.000 0.277 208 S C -0.955 173.815 174.600 0.284 0.000 1.165 208 S CA -0.790 57.490 58.200 0.133 0.000 0.822 208 S CB 1.312 64.530 63.200 0.029 0.000 1.150 208 S HN 0.555 nan 8.310 nan 0.000 0.479 209 F N -0.962 119.065 119.950 0.129 0.000 2.877 209 F HA 0.689 5.186 4.527 -0.050 0.000 0.319 209 F C -1.876 174.025 175.800 0.169 0.000 1.174 209 F CA -1.173 56.904 58.000 0.128 0.000 0.903 209 F CB 0.942 40.020 39.000 0.130 0.000 1.357 209 F HN 0.686 nan 8.300 nan 0.000 0.472 210 N N 0.774 119.679 118.700 0.342 0.000 2.399 210 N HA 0.358 5.057 4.740 -0.069 0.000 0.284 210 N C -1.483 174.246 175.510 0.364 0.000 1.025 210 N CA -1.053 52.120 53.050 0.206 0.000 0.885 210 N CB 1.957 40.529 38.487 0.142 0.000 1.339 210 N HN 0.415 nan 8.380 nan 0.000 0.487 211 R N 1.866 122.550 120.500 0.306 0.000 2.912 211 R HA -0.043 4.256 4.340 -0.069 0.000 0.308 211 R C 0.518 176.944 176.300 0.210 0.000 0.787 211 R CA 0.797 57.063 56.100 0.277 0.000 1.117 211 R CB -0.538 29.832 30.300 0.118 0.000 0.893 211 R HN 0.913 nan 8.270 nan 0.000 0.401 212 G N 0.000 108.929 108.800 0.215 0.000 5.446 212 G HA2 0.000 3.919 3.960 -0.069 0.000 0.244 212 G HA3 0.000 3.919 3.960 -0.069 0.000 0.244 212 G CA 0.000 45.187 45.100 0.144 0.000 0.502 212 G HN 0.000 nan 8.290 nan 0.000 0.925