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 3ge8_1_B DATA FIRST_RESID 2 DATA SEQUENCE SFESKKPMRT WSHLAEMRKK PSEYDIVSRK LHYSTNNPDS PWELSPDSPM DATA SEQUENCE NLWYKQYRNA SPLKHDNWDA FTDPDQLVYR TYNLMQDGQE SYVQSLFDQF DATA SEQUENCE NEREHDQMVR EGWEHTMARC YSPLRYLFHC LQMSSAYVQQ MAPASTISNC DATA SEQUENCE CILQTADSLR WLTHTAYRTH ELSLTYPDAG LGEHERELWE KEPGWQGLRE DATA SEQUENCE LMEKQLTAFD WGEAFVSLNL VVKPMIVESI FKPLQQQAWE NNDTLLPLLI DATA SEQUENCE DSQLKDAERH SRWSKALVKH ALENPDNHAV IEGWIEKWRP LADRAAEAYL DATA SEQUENCE SMLSSD 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.384 174.600 -0.359 0.000 1.055 2 S CA 0.000 58.055 58.200 -0.242 0.000 1.107 2 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 3 F N 2.562 122.514 119.950 0.004 0.000 2.444 3 F HA 0.490 5.017 4.527 -0.001 0.000 0.342 3 F C 0.525 176.329 175.800 0.005 0.000 1.121 3 F CA -0.296 57.707 58.000 0.005 0.000 0.997 3 F CB 1.809 40.812 39.000 0.005 0.000 1.130 3 F HN 0.581 nan 8.300 nan 0.000 0.454 4 E N 0.718 121.033 120.200 0.191 0.000 2.392 4 E HA 0.207 4.556 4.350 -0.002 0.000 0.256 4 E C -0.474 176.194 176.600 0.112 0.000 1.145 4 E CA -0.316 56.153 56.400 0.116 0.000 0.929 4 E CB 0.909 30.658 29.700 0.081 0.000 0.998 4 E HN 0.423 nan 8.360 nan 0.000 0.442 5 S N 0.814 116.556 115.700 0.070 0.000 2.489 5 S HA 0.368 4.837 4.470 -0.002 0.000 0.291 5 S C -0.923 173.703 174.600 0.043 0.000 1.151 5 S CA -0.662 57.569 58.200 0.051 0.000 1.082 5 S CB 0.338 63.559 63.200 0.035 0.000 1.019 5 S HN 0.361 nan 8.310 nan 0.000 0.492 6 K N 2.126 122.548 120.400 0.037 0.000 2.512 6 K HA 0.399 4.718 4.320 -0.002 0.000 0.263 6 K C -1.112 175.501 176.600 0.022 0.000 0.966 6 K CA -1.079 55.227 56.287 0.031 0.000 0.851 6 K CB 1.978 34.502 32.500 0.039 0.000 1.395 6 K HN 0.728 nan 8.250 nan 0.000 0.440 7 K N 0.481 120.891 120.400 0.017 0.000 2.090 7 K HA 0.473 4.792 4.320 -0.002 0.000 0.249 7 K C -2.390 174.216 176.600 0.010 0.000 0.995 7 K CA -1.535 54.758 56.287 0.010 0.000 0.914 7 K CB -0.039 32.465 32.500 0.005 0.000 1.057 7 K HN 0.132 nan 8.250 nan 0.000 0.462 8 P HA 0.011 nan 4.420 nan 0.000 0.266 8 P C -0.887 176.410 177.300 -0.005 0.000 1.195 8 P CA 0.299 63.400 63.100 0.002 0.000 0.768 8 P CB 0.433 32.129 31.700 -0.006 0.000 0.838 9 M N 1.856 121.454 119.600 -0.004 0.000 2.494 9 M HA 0.341 4.820 4.480 -0.002 0.000 0.300 9 M C 1.720 177.989 176.300 -0.051 0.000 1.189 9 M CA -0.445 54.846 55.300 -0.016 0.000 0.982 9 M CB 1.311 33.912 32.600 0.002 0.000 1.534 9 M HN 0.310 nan 8.290 nan 0.000 0.488 10 R N -1.042 119.417 120.500 -0.069 0.000 2.276 10 R HA 0.201 4.540 4.340 -0.002 0.000 0.196 10 R C 0.548 176.746 176.300 -0.170 0.000 0.961 10 R CA 0.453 56.493 56.100 -0.100 0.000 1.024 10 R CB 0.135 30.385 30.300 -0.084 0.000 0.940 10 R HN 0.666 nan 8.270 nan 0.000 0.480 11 T N -1.206 113.237 114.554 -0.185 0.000 2.645 11 T HA 0.282 4.631 4.350 -0.002 0.000 0.300 11 T C -1.520 173.054 174.700 -0.210 0.000 1.210 11 T CA -0.958 60.946 62.100 -0.328 0.000 1.034 11 T CB 0.256 68.946 68.868 -0.296 0.000 1.537 11 T HN 0.311 nan 8.240 nan 0.000 0.492 12 W N 2.138 123.383 121.300 -0.092 0.000 2.231 12 W HA 0.184 4.842 4.660 -0.003 0.000 0.341 12 W C 2.108 178.571 176.519 -0.092 0.000 1.298 12 W CA -0.033 57.266 57.345 -0.077 0.000 1.266 12 W CB 0.293 29.703 29.460 -0.083 0.000 1.172 12 W HN 0.858 nan 8.180 nan 0.000 0.568 13 S N 0.787 116.645 115.700 0.264 0.000 2.374 13 S HA -0.389 4.080 4.470 -0.002 0.000 0.227 13 S C 1.401 176.089 174.600 0.148 0.000 1.037 13 S CA 1.934 60.231 58.200 0.161 0.000 1.024 13 S CB -0.943 62.349 63.200 0.152 0.000 0.861 13 S HN 0.774 nan 8.310 nan 0.000 0.456 14 H N 0.563 119.717 119.070 0.140 0.000 2.559 14 H HA 0.353 4.907 4.556 -0.002 0.000 0.273 14 H C 1.447 176.841 175.328 0.110 0.000 1.000 14 H CA 0.817 56.925 56.048 0.101 0.000 1.195 14 H CB -0.316 29.489 29.762 0.071 0.000 1.368 14 H HN 0.408 nan 8.280 nan 0.000 0.592 15 L N -0.245 120.793 121.223 -0.309 0.000 2.731 15 L HA 0.419 4.758 4.340 -0.002 0.000 0.240 15 L C 2.259 179.076 176.870 -0.089 0.000 1.120 15 L CA 0.361 55.064 54.840 -0.229 0.000 0.913 15 L CB 0.187 42.080 42.059 -0.277 0.000 1.213 15 L HN 0.421 nan 8.230 nan 0.000 0.515 16 A N 0.305 123.096 122.820 -0.049 0.000 2.172 16 A HA -0.127 4.192 4.320 -0.002 0.000 0.216 16 A C 1.776 179.353 177.584 -0.012 0.000 1.154 16 A CA 1.202 53.222 52.037 -0.029 0.000 0.701 16 A CB -0.236 18.761 19.000 -0.004 0.000 0.789 16 A HN 0.457 nan 8.150 nan 0.000 0.465 17 E N -0.693 119.507 120.200 0.000 0.000 2.476 17 E HA 0.204 4.553 4.350 -0.002 0.000 0.196 17 E C -0.053 176.552 176.600 0.008 0.000 1.029 17 E CA -0.450 55.956 56.400 0.009 0.000 0.896 17 E CB 0.054 29.767 29.700 0.023 0.000 1.012 17 E HN 0.626 nan 8.360 nan 0.000 0.475 18 M N 0.973 120.573 119.600 -0.001 0.000 2.252 18 M HA 0.015 4.494 4.480 -0.002 0.000 0.329 18 M C 1.364 177.664 176.300 0.001 0.000 1.101 18 M CA 0.580 55.882 55.300 0.004 0.000 1.117 18 M CB 0.571 33.169 32.600 -0.004 0.000 1.563 18 M HN 0.054 nan 8.290 nan 0.000 0.445 19 R N 1.689 122.193 120.500 0.007 0.000 2.075 19 R HA 0.005 4.344 4.340 -0.002 0.000 0.232 19 R C 0.282 176.580 176.300 -0.002 0.000 1.126 19 R CA 1.033 57.135 56.100 0.004 0.000 0.963 19 R CB -0.314 29.991 30.300 0.008 0.000 0.858 19 R HN 0.578 nan 8.270 nan 0.000 0.435 20 K N 1.580 121.979 120.400 -0.002 0.000 2.098 20 K HA 0.148 4.467 4.320 -0.002 0.000 0.257 20 K C -0.089 176.502 176.600 -0.016 0.000 0.999 20 K CA -0.561 55.722 56.287 -0.006 0.000 0.924 20 K CB 1.002 33.502 32.500 -0.001 0.000 1.028 20 K HN -0.143 nan 8.250 nan 0.000 0.466 21 K N 2.826 123.214 120.400 -0.020 0.000 2.436 21 K HA 0.061 4.380 4.320 -0.002 0.000 0.282 21 K C -2.275 174.306 176.600 -0.031 0.000 1.044 21 K CA -1.322 54.945 56.287 -0.033 0.000 1.028 21 K CB 0.248 32.728 32.500 -0.033 0.000 0.919 21 K HN 0.195 nan 8.250 nan 0.000 0.474 22 P HA -0.050 nan 4.420 nan 0.000 0.264 22 P C -0.685 176.601 177.300 -0.023 0.000 1.193 22 P CA -0.136 62.941 63.100 -0.038 0.000 0.763 22 P CB 0.883 32.531 31.700 -0.087 0.000 0.810 23 S N 1.181 116.892 115.700 0.019 0.000 2.614 23 S HA 0.077 4.546 4.470 -0.002 0.000 0.265 23 S C 1.368 176.000 174.600 0.054 0.000 1.303 23 S CA -0.445 57.780 58.200 0.041 0.000 1.000 23 S CB 0.703 63.951 63.200 0.079 0.000 0.935 23 S HN 0.600 nan 8.310 nan 0.000 0.551 24 E N 0.508 120.742 120.200 0.057 0.000 2.113 24 E HA -0.331 4.018 4.350 -0.002 0.000 0.210 24 E C 1.695 178.360 176.600 0.109 0.000 1.040 24 E CA 2.104 58.547 56.400 0.072 0.000 0.847 24 E CB -0.431 29.314 29.700 0.076 0.000 0.755 24 E HN 0.865 nan 8.360 nan 0.000 0.459 25 Y N 1.749 122.061 120.300 0.019 0.000 2.128 25 Y HA -0.275 4.274 4.550 -0.002 0.000 0.284 25 Y C 1.916 177.835 175.900 0.032 0.000 1.154 25 Y CA 2.291 60.401 58.100 0.018 0.000 1.149 25 Y CB -0.240 38.218 38.460 -0.004 0.000 0.976 25 Y HN 0.135 nan 8.280 nan 0.000 0.505 26 D N 0.368 120.820 120.400 0.086 0.000 2.084 26 D HA -0.220 4.419 4.640 -0.002 0.000 0.194 26 D C 2.343 178.674 176.300 0.051 0.000 0.990 26 D CA 2.059 56.074 54.000 0.025 0.000 0.826 26 D CB -0.526 40.317 40.800 0.071 0.000 0.971 26 D HN 0.470 nan 8.370 nan 0.000 0.453 27 I N 0.786 121.404 120.570 0.081 0.000 2.264 27 I HA -0.219 3.950 4.170 -0.002 0.000 0.248 27 I C 2.249 178.574 176.117 0.346 0.000 1.111 27 I CA 1.052 62.480 61.300 0.214 0.000 1.382 27 I CB -0.021 38.006 38.000 0.045 0.000 1.060 27 I HN -0.010 nan 8.210 nan 0.000 0.418 28 V N -5.063 114.916 119.914 0.107 0.000 3.643 28 V HA 0.251 4.369 4.120 -0.002 0.000 0.280 28 V C 1.416 177.457 176.094 -0.087 0.000 1.351 28 V CA 0.520 62.851 62.300 0.052 0.000 1.073 28 V CB 0.578 32.426 31.823 0.042 0.000 0.863 28 V HN 0.211 nan 8.190 nan 0.000 0.436 29 S N -0.402 115.167 115.700 -0.218 0.000 2.554 29 S HA 0.395 4.864 4.470 -0.002 0.000 0.227 29 S C 0.800 175.222 174.600 -0.297 0.000 1.050 29 S CA -0.298 57.687 58.200 -0.358 0.000 0.927 29 S CB 0.395 63.124 63.200 -0.785 0.000 0.859 29 S HN 0.517 nan 8.310 nan 0.000 0.494 30 R N 1.850 122.243 120.500 -0.178 0.000 2.368 30 R HA 0.415 4.754 4.340 -0.002 0.000 0.302 30 R C -0.475 175.736 176.300 -0.147 0.000 1.002 30 R CA -0.414 55.626 56.100 -0.100 0.000 0.929 30 R CB 0.564 30.913 30.300 0.081 0.000 1.073 30 R HN 0.049 nan 8.270 nan 0.000 0.464 31 K N 2.259 122.537 120.400 -0.205 0.000 3.239 31 K HA -0.160 4.158 4.320 -0.002 0.000 0.270 31 K C -0.378 176.046 176.600 -0.293 0.000 1.049 31 K CA 0.371 56.485 56.287 -0.288 0.000 0.769 31 K CB -1.054 31.128 32.500 -0.530 0.000 1.305 31 K HN 0.625 nan 8.250 nan 0.000 0.469 32 L N 0.099 121.158 121.223 -0.275 0.000 2.731 32 L HA 0.180 4.519 4.340 -0.002 0.000 0.240 32 L C 0.421 177.235 176.870 -0.095 0.000 1.120 32 L CA -0.711 54.009 54.840 -0.201 0.000 0.913 32 L CB 0.128 42.064 42.059 -0.204 0.000 1.213 32 L HN 0.243 nan 8.230 nan 0.000 0.515 33 H N 1.150 120.118 119.070 -0.170 0.000 3.160 33 H HA 0.025 4.580 4.556 -0.002 0.000 0.257 33 H C 0.515 175.677 175.328 -0.275 0.000 1.140 33 H CA -0.375 55.508 56.048 -0.275 0.000 1.492 33 H CB 0.092 29.686 29.762 -0.280 0.000 1.529 33 H HN 0.246 nan 8.280 nan 0.000 0.490 34 Y N 0.547 120.819 120.300 -0.047 0.000 2.583 34 Y HA -0.031 4.518 4.550 -0.002 0.000 0.293 34 Y C 1.845 177.617 175.900 -0.213 0.000 1.157 34 Y CA 0.345 58.379 58.100 -0.110 0.000 1.315 34 Y CB -0.137 38.273 38.460 -0.084 0.000 1.021 34 Y HN 0.378 nan 8.280 nan 0.000 0.536 35 S N -0.357 114.848 115.700 -0.825 0.000 2.603 35 S HA -0.104 4.365 4.470 -0.002 0.000 0.229 35 S C 1.453 175.689 174.600 -0.607 0.000 0.972 35 S CA 0.725 58.315 58.200 -1.017 0.000 0.935 35 S CB -1.080 60.962 63.200 -1.930 0.000 0.769 35 S HN 0.638 nan 8.310 nan 0.000 0.536 36 T N -1.718 112.633 114.554 -0.339 0.000 3.069 36 T HA 0.258 4.607 4.350 -0.002 0.000 0.252 36 T C 1.268 175.910 174.700 -0.097 0.000 1.053 36 T CA -0.201 61.789 62.100 -0.183 0.000 0.964 36 T CB -0.248 68.562 68.868 -0.097 0.000 1.005 36 T HN 0.209 nan 8.240 nan 0.000 0.532 37 N N 2.467 121.116 118.700 -0.086 0.000 2.216 37 N HA 0.007 4.746 4.740 -0.002 0.000 0.183 37 N C 0.428 175.920 175.510 -0.030 0.000 1.017 37 N CA 0.795 53.825 53.050 -0.033 0.000 0.861 37 N CB -0.255 38.229 38.487 -0.006 0.000 0.986 37 N HN 0.413 nan 8.380 nan 0.000 0.428 38 N N 0.691 119.360 118.700 -0.052 0.000 2.564 38 N HA 0.225 4.964 4.740 -0.002 0.000 0.248 38 N C -2.199 173.283 175.510 -0.048 0.000 0.986 38 N CA -1.963 51.065 53.050 -0.036 0.000 0.921 38 N CB 1.730 40.201 38.487 -0.027 0.000 1.136 38 N HN -0.131 nan 8.380 nan 0.000 0.509 39 P HA -0.018 nan 4.420 nan 0.000 0.222 39 P C 0.407 177.704 177.300 -0.005 0.000 1.147 39 P CA 0.991 64.084 63.100 -0.011 0.000 0.790 39 P CB 0.566 32.272 31.700 0.010 0.000 0.780 40 D N -1.629 118.770 120.400 -0.003 0.000 2.305 40 D HA 0.040 4.679 4.640 -0.002 0.000 0.206 40 D C -0.014 176.291 176.300 0.008 0.000 0.974 40 D CA 0.726 54.731 54.000 0.008 0.000 0.871 40 D CB 0.122 40.930 40.800 0.013 0.000 0.947 40 D HN -0.103 nan 8.370 nan 0.000 0.516 41 S N -0.097 115.596 115.700 -0.013 0.000 2.293 41 S HA 0.216 4.685 4.470 -0.002 0.000 0.154 41 S C -2.069 172.475 174.600 -0.094 0.000 1.602 41 S CA -0.955 57.238 58.200 -0.011 0.000 1.260 41 S CB 1.527 64.736 63.200 0.015 0.000 1.270 41 S HN -0.029 nan 8.310 nan 0.000 0.416 42 P HA -0.125 nan 4.420 nan 0.000 0.217 42 P C -0.197 176.696 177.300 -0.678 0.000 1.162 42 P CA 1.452 64.216 63.100 -0.560 0.000 0.901 42 P CB 0.167 31.416 31.700 -0.751 0.000 0.793 43 W N -1.402 119.848 121.300 -0.083 0.000 2.516 43 W HA 0.368 5.027 4.660 -0.002 0.000 0.343 43 W C 0.655 177.177 176.519 0.005 0.000 1.094 43 W CA -0.903 56.412 57.345 -0.050 0.000 1.250 43 W CB 0.474 29.863 29.460 -0.117 0.000 1.308 43 W HN -0.281 nan 8.180 nan 0.000 0.588 44 E N 2.563 122.948 120.200 0.309 0.000 2.148 44 E HA 0.273 4.622 4.350 -0.002 0.000 0.308 44 E C -0.975 175.693 176.600 0.113 0.000 1.278 44 E CA 0.346 56.839 56.400 0.155 0.000 1.368 44 E CB -0.692 29.074 29.700 0.110 0.000 1.229 44 E HN 0.368 nan 8.360 nan 0.000 0.494 45 L N -0.628 120.664 121.223 0.116 0.000 2.309 45 L HA 0.439 4.778 4.340 -0.002 0.000 0.240 45 L C 0.138 177.050 176.870 0.070 0.000 1.136 45 L CA -1.501 53.389 54.840 0.083 0.000 0.985 45 L CB 0.884 42.996 42.059 0.089 0.000 1.572 45 L HN -0.106 nan 8.230 nan 0.000 0.426 46 S N 0.574 116.310 115.700 0.059 0.000 2.546 46 S HA 0.088 4.557 4.470 -0.002 0.000 0.290 46 S C -1.774 172.867 174.600 0.068 0.000 1.290 46 S CA -0.824 57.408 58.200 0.054 0.000 1.069 46 S CB 0.732 63.959 63.200 0.046 0.000 0.846 46 S HN 0.259 nan 8.310 nan 0.000 0.495 47 P HA -0.066 nan 4.420 nan 0.000 0.219 47 P C 0.165 177.509 177.300 0.073 0.000 1.146 47 P CA 1.117 64.253 63.100 0.061 0.000 0.808 47 P CB 0.083 31.809 31.700 0.043 0.000 0.779 48 D N -1.418 119.022 120.400 0.068 0.000 2.388 48 D HA 0.036 4.674 4.640 -0.002 0.000 0.221 48 D C 0.464 176.815 176.300 0.085 0.000 1.133 48 D CA 0.185 54.229 54.000 0.073 0.000 0.831 48 D CB 0.008 40.841 40.800 0.055 0.000 0.962 48 D HN 0.208 nan 8.370 nan 0.000 0.502 49 S N 1.385 117.141 115.700 0.093 0.000 2.569 49 S HA 0.050 4.519 4.470 -0.002 0.000 0.274 49 S C -1.517 173.159 174.600 0.127 0.000 1.353 49 S CA -0.770 57.486 58.200 0.094 0.000 1.023 49 S CB 1.638 64.891 63.200 0.089 0.000 0.876 49 S HN -0.189 nan 8.310 nan 0.000 0.540 50 P HA -0.077 nan 4.420 nan 0.000 0.216 50 P C 1.493 178.935 177.300 0.238 0.000 1.150 50 P CA 0.967 64.159 63.100 0.154 0.000 0.837 50 P CB -0.050 31.712 31.700 0.102 0.000 0.786 51 M N -0.761 118.960 119.600 0.202 0.000 2.200 51 M HA -0.047 4.432 4.480 -0.002 0.000 0.265 51 M C 1.601 178.219 176.300 0.530 0.000 1.066 51 M CA 1.513 57.008 55.300 0.325 0.000 1.127 51 M CB -1.109 31.549 32.600 0.096 0.000 1.379 51 M HN -0.230 nan 8.290 nan 0.000 0.420 52 N N 0.177 119.114 118.700 0.394 0.000 2.104 52 N HA -0.127 4.612 4.740 -0.002 0.000 0.190 52 N C 1.694 177.380 175.510 0.294 0.000 1.024 52 N CA 1.498 54.748 53.050 0.332 0.000 0.853 52 N CB -0.510 38.102 38.487 0.209 0.000 1.008 52 N HN 0.392 nan 8.380 nan 0.000 0.424 53 L N -0.665 120.713 121.223 0.258 0.000 2.046 53 L HA -0.170 4.169 4.340 -0.002 0.000 0.208 53 L C 2.452 179.468 176.870 0.244 0.000 1.077 53 L CA 0.968 55.928 54.840 0.201 0.000 0.747 53 L CB -0.427 41.728 42.059 0.159 0.000 0.896 53 L HN 0.372 nan 8.230 nan 0.000 0.432 54 W N 0.439 121.859 121.300 0.201 0.000 2.355 54 W HA -0.252 4.407 4.660 -0.002 0.000 0.309 54 W C 2.395 179.054 176.519 0.233 0.000 1.206 54 W CA 1.567 59.059 57.345 0.246 0.000 1.284 54 W CB -0.510 29.116 29.460 0.276 0.000 1.145 54 W HN 0.136 nan 8.180 nan 0.000 0.502 55 Y N 0.946 121.512 120.300 0.443 0.000 2.263 55 Y HA -0.133 4.416 4.550 -0.002 0.000 0.292 55 Y C 2.609 178.564 175.900 0.093 0.000 1.130 55 Y CA 2.021 60.283 58.100 0.271 0.000 1.179 55 Y CB -0.683 37.885 38.460 0.180 0.000 0.998 55 Y HN -0.118 nan 8.280 nan 0.000 0.532 56 K N -0.089 120.429 120.400 0.195 0.000 2.097 56 K HA -0.263 4.055 4.320 -0.002 0.000 0.206 56 K C 2.121 178.716 176.600 -0.009 0.000 1.049 56 K CA 1.756 58.089 56.287 0.076 0.000 0.933 56 K CB -0.171 32.365 32.500 0.059 0.000 0.717 56 K HN 0.408 nan 8.250 nan 0.000 0.442 57 Q N -0.244 119.481 119.800 -0.126 0.000 2.033 57 Q HA -0.125 4.214 4.340 -0.002 0.000 0.196 57 Q C 1.355 177.133 176.000 -0.370 0.000 0.970 57 Q CA 1.311 56.909 55.803 -0.342 0.000 0.828 57 Q CB 0.093 28.428 28.738 -0.672 0.000 0.895 57 Q HN 0.300 nan 8.270 nan 0.000 0.440 58 Y N -0.433 119.764 120.300 -0.171 0.000 2.500 58 Y HA 0.189 4.738 4.550 -0.002 0.000 0.270 58 Y C 2.152 178.074 175.900 0.036 0.000 1.134 58 Y CA 0.462 58.478 58.100 -0.140 0.000 1.293 58 Y CB 0.287 38.527 38.460 -0.367 0.000 1.063 58 Y HN 0.103 nan 8.280 nan 0.000 0.534 59 R N -0.332 120.264 120.500 0.160 0.000 2.107 59 R HA 0.029 4.367 4.340 -0.002 0.000 0.195 59 R C 1.419 177.864 176.300 0.242 0.000 1.214 59 R CA 0.663 56.901 56.100 0.229 0.000 1.129 59 R CB -0.088 30.231 30.300 0.032 0.000 1.045 59 R HN 0.079 nan 8.270 nan 0.000 0.489 60 N N 1.279 120.067 118.700 0.147 0.000 2.166 60 N HA -0.099 4.639 4.740 -0.002 0.000 0.186 60 N C 1.147 176.750 175.510 0.155 0.000 1.019 60 N CA 1.685 54.819 53.050 0.139 0.000 0.856 60 N CB -0.172 38.367 38.487 0.085 0.000 0.993 60 N HN 0.332 nan 8.380 nan 0.000 0.426 61 A N -0.242 122.647 122.820 0.115 0.000 2.337 61 A HA 0.169 4.487 4.320 -0.002 0.000 0.227 61 A C 0.891 178.562 177.584 0.145 0.000 1.259 61 A CA -0.246 51.849 52.037 0.098 0.000 0.870 61 A CB -0.247 18.766 19.000 0.022 0.000 0.927 61 A HN 0.167 nan 8.150 nan 0.000 0.497 62 S N 0.872 116.709 115.700 0.229 0.000 2.568 62 S HA 0.205 4.674 4.470 -0.002 0.000 0.282 62 S C -0.954 173.800 174.600 0.258 0.000 1.338 62 S CA -0.783 57.577 58.200 0.266 0.000 1.045 62 S CB 0.677 64.054 63.200 0.295 0.000 0.873 62 S HN 0.314 nan 8.310 nan 0.000 0.516 63 P HA 0.038 nan 4.420 nan 0.000 0.226 63 P C 0.221 177.589 177.300 0.112 0.000 1.153 63 P CA 0.241 63.406 63.100 0.109 0.000 0.777 63 P CB -0.033 31.644 31.700 -0.039 0.000 0.794 64 L N 0.883 122.244 121.223 0.230 0.000 2.315 64 L HA 0.225 4.563 4.340 -0.002 0.000 0.283 64 L C 0.115 177.337 176.870 0.586 0.000 1.089 64 L CA 0.387 55.423 54.840 0.325 0.000 0.833 64 L CB -0.076 42.175 42.059 0.321 0.000 1.170 64 L HN -0.207 nan 8.230 nan 0.000 0.442 65 K N 4.109 124.791 120.400 0.471 0.000 2.426 65 K HA 0.521 4.840 4.320 -0.002 0.000 0.251 65 K C -1.500 175.105 176.600 0.007 0.000 0.941 65 K CA -1.032 55.484 56.287 0.382 0.000 0.808 65 K CB 2.298 34.909 32.500 0.185 0.000 1.265 65 K HN 0.545 nan 8.250 nan 0.000 0.432 66 H N 1.773 120.587 119.070 -0.425 0.000 3.094 66 H HA 0.053 4.608 4.556 -0.002 0.000 0.346 66 H C -1.063 173.943 175.328 -0.537 0.000 1.238 66 H CA -0.533 55.045 56.048 -0.783 0.000 1.209 66 H CB 1.857 30.601 29.762 -1.697 0.000 1.911 66 H HN 0.781 nan 8.280 nan 0.000 0.540 67 D N 1.452 121.706 120.400 -0.244 0.000 2.339 67 D HA -0.005 4.633 4.640 -0.002 0.000 0.217 67 D C 0.125 176.484 176.300 0.097 0.000 1.050 67 D CA 0.091 54.064 54.000 -0.045 0.000 0.856 67 D CB 0.340 41.093 40.800 -0.079 0.000 0.922 67 D HN 0.230 nan 8.370 nan 0.000 0.518 68 N N -0.331 118.554 118.700 0.307 0.000 2.666 68 N HA 0.096 4.835 4.740 -0.002 0.000 0.253 68 N C -0.379 175.248 175.510 0.194 0.000 1.621 68 N CA -0.579 52.615 53.050 0.241 0.000 0.785 68 N CB -0.413 38.222 38.487 0.248 0.000 1.332 68 N HN 0.029 nan 8.380 nan 0.000 0.514 69 W N 0.211 121.611 121.300 0.167 0.000 2.350 69 W HA -0.072 4.587 4.660 -0.002 0.000 0.289 69 W C 1.544 178.075 176.519 0.021 0.000 1.215 69 W CA 0.336 57.723 57.345 0.070 0.000 1.236 69 W CB 0.253 29.711 29.460 -0.004 0.000 1.130 69 W HN 0.303 nan 8.180 nan 0.000 0.541 70 D N -0.037 120.510 120.400 0.245 0.000 2.263 70 D HA -0.121 4.518 4.640 -0.002 0.000 0.208 70 D C 2.088 178.438 176.300 0.084 0.000 0.971 70 D CA 1.377 55.447 54.000 0.118 0.000 0.867 70 D CB -0.285 40.555 40.800 0.067 0.000 0.929 70 D HN 0.178 nan 8.370 nan 0.000 0.492 71 A N 0.530 123.411 122.820 0.101 0.000 2.168 71 A HA -0.075 4.243 4.320 -0.002 0.000 0.215 71 A C 0.880 178.370 177.584 -0.157 0.000 1.152 71 A CA -0.233 51.839 52.037 0.058 0.000 0.716 71 A CB -0.614 18.519 19.000 0.222 0.000 0.794 71 A HN 0.171 nan 8.150 nan 0.000 0.465 72 F N 1.552 121.195 119.950 -0.512 0.000 2.602 72 F HA 0.305 4.831 4.527 -0.002 0.000 0.367 72 F C -0.087 175.655 175.800 -0.097 0.000 1.126 72 F CA 0.827 58.543 58.000 -0.472 0.000 1.321 72 F CB 0.510 39.322 39.000 -0.314 0.000 1.094 72 F HN -0.058 nan 8.300 nan 0.000 0.594 73 T N 5.649 119.463 114.554 -1.232 0.000 2.881 73 T HA 0.112 4.460 4.350 -0.002 0.000 0.291 73 T C -1.240 172.797 174.700 -1.104 0.000 0.990 73 T CA -0.694 60.935 62.100 -0.785 0.000 0.976 73 T CB 0.898 69.566 68.868 -0.332 0.000 0.970 73 T HN 0.583 nan 8.240 nan 0.000 0.438 74 D N 4.904 124.884 120.400 -0.700 0.000 2.502 74 D HA 0.029 4.668 4.640 -0.002 0.000 0.249 74 D C -0.859 175.258 176.300 -0.305 0.000 1.188 74 D CA -1.669 52.135 54.000 -0.326 0.000 0.890 74 D CB 1.104 41.811 40.800 -0.156 0.000 1.140 74 D HN 0.140 nan 8.370 nan 0.000 0.505 75 P HA -0.110 nan 4.420 nan 0.000 0.222 75 P C 0.250 177.488 177.300 -0.103 0.000 1.147 75 P CA 0.887 63.935 63.100 -0.085 0.000 0.790 75 P CB 0.365 32.087 31.700 0.037 0.000 0.780 76 D N -0.666 119.695 120.400 -0.065 0.000 2.347 76 D HA -0.019 4.620 4.640 -0.002 0.000 0.213 76 D C 0.547 176.742 176.300 -0.176 0.000 0.985 76 D CA 0.222 54.184 54.000 -0.063 0.000 0.879 76 D CB -0.336 40.485 40.800 0.035 0.000 0.919 76 D HN 0.104 nan 8.370 nan 0.000 0.526 77 Q N -0.317 119.234 119.800 -0.415 0.000 2.453 77 Q HA -0.203 4.136 4.340 -0.002 0.000 0.294 77 Q C -0.679 175.170 176.000 -0.252 0.000 1.295 77 Q CA 0.122 55.426 55.803 -0.831 0.000 0.853 77 Q CB -1.615 26.733 28.738 -0.651 0.000 1.193 77 Q HN 0.471 nan 8.270 nan 0.000 0.461 78 L N 0.839 122.046 121.223 -0.025 0.000 2.367 78 L HA 0.320 4.659 4.340 -0.002 0.000 0.275 78 L C 0.816 177.840 176.870 0.255 0.000 1.129 78 L CA -0.432 54.489 54.840 0.136 0.000 0.839 78 L CB 0.697 42.846 42.059 0.149 0.000 1.133 78 L HN 0.076 nan 8.230 nan 0.000 0.453 79 V N 0.663 120.712 119.914 0.224 0.000 3.093 79 V HA 0.235 4.353 4.120 -0.002 0.000 0.320 79 V C 0.858 177.072 176.094 0.199 0.000 1.093 79 V CA -0.589 61.831 62.300 0.200 0.000 1.016 79 V CB 1.216 33.147 31.823 0.181 0.000 1.096 79 V HN 0.722 nan 8.190 nan 0.000 0.452 80 Y N 0.975 121.312 120.300 0.060 0.000 2.102 80 Y HA -0.264 4.285 4.550 -0.002 0.000 0.280 80 Y C 2.879 178.855 175.900 0.127 0.000 1.178 80 Y CA 2.959 61.100 58.100 0.070 0.000 1.146 80 Y CB -0.060 38.414 38.460 0.023 0.000 0.968 80 Y HN 0.809 nan 8.280 nan 0.000 0.504 81 R N -0.335 120.283 120.500 0.197 0.000 2.073 81 R HA -0.168 4.171 4.340 -0.002 0.000 0.234 81 R C 2.197 178.513 176.300 0.025 0.000 1.134 81 R CA 2.298 58.456 56.100 0.096 0.000 0.952 81 R CB -0.624 29.755 30.300 0.131 0.000 0.850 81 R HN 0.568 nan 8.270 nan 0.000 0.433 82 T N -2.181 112.411 114.554 0.064 0.000 2.985 82 T HA -0.152 4.197 4.350 -0.002 0.000 0.266 82 T C 1.798 176.514 174.700 0.027 0.000 1.076 82 T CA 0.897 63.020 62.100 0.039 0.000 1.135 82 T CB -0.535 68.367 68.868 0.057 0.000 0.890 82 T HN 0.443 nan 8.240 nan 0.000 0.480 83 Y N 2.850 123.109 120.300 -0.070 0.000 2.181 83 Y HA -0.112 4.437 4.550 -0.002 0.000 0.288 83 Y C 2.213 178.035 175.900 -0.130 0.000 1.146 83 Y CA 1.600 59.648 58.100 -0.086 0.000 1.164 83 Y CB -0.487 37.916 38.460 -0.095 0.000 0.982 83 Y HN 0.100 nan 8.280 nan 0.000 0.515 84 N N 0.481 119.099 118.700 -0.135 0.000 2.188 84 N HA -0.153 4.586 4.740 -0.002 0.000 0.184 84 N C 1.962 177.354 175.510 -0.197 0.000 1.018 84 N CA 1.398 54.313 53.050 -0.226 0.000 0.858 84 N CB -0.473 37.855 38.487 -0.264 0.000 0.989 84 N HN 0.417 nan 8.380 nan 0.000 0.426 85 L N 0.655 121.798 121.223 -0.134 0.000 1.989 85 L HA -0.155 4.184 4.340 -0.002 0.000 0.211 85 L C 2.502 179.297 176.870 -0.125 0.000 1.071 85 L CA 1.165 55.946 54.840 -0.099 0.000 0.749 85 L CB -0.306 41.718 42.059 -0.057 0.000 0.890 85 L HN 0.230 nan 8.230 nan 0.000 0.431 86 M N -1.072 118.435 119.600 -0.155 0.000 2.086 86 M HA -0.251 4.228 4.480 -0.002 0.000 0.261 86 M C 2.261 178.431 176.300 -0.216 0.000 1.067 86 M CA 1.728 56.928 55.300 -0.165 0.000 1.116 86 M CB -0.055 32.451 32.600 -0.156 0.000 1.348 86 M HN 0.222 nan 8.290 nan 0.000 0.407 87 Q N 0.003 119.588 119.800 -0.359 0.000 2.187 87 Q HA -0.135 4.204 4.340 -0.002 0.000 0.199 87 Q C 1.579 177.470 176.000 -0.182 0.000 0.957 87 Q CA 1.523 57.124 55.803 -0.338 0.000 0.857 87 Q CB -0.574 27.790 28.738 -0.623 0.000 0.929 87 Q HN 0.617 nan 8.270 nan 0.000 0.453 88 D N 0.062 120.366 120.400 -0.161 0.000 2.117 88 D HA -0.120 4.519 4.640 -0.002 0.000 0.197 88 D C 1.850 178.112 176.300 -0.063 0.000 0.987 88 D CA 1.550 55.495 54.000 -0.090 0.000 0.829 88 D CB -0.327 40.429 40.800 -0.074 0.000 0.961 88 D HN 0.285 nan 8.370 nan 0.000 0.460 89 G N -0.110 108.646 108.800 -0.073 0.000 2.480 89 G HA2 -0.297 3.661 3.960 -0.002 0.000 0.216 89 G HA3 -0.297 3.661 3.960 -0.002 0.000 0.216 89 G C 1.608 176.497 174.900 -0.019 0.000 1.200 89 G CA 0.780 45.850 45.100 -0.051 0.000 0.782 89 G HN 0.230 nan 8.290 nan 0.000 0.554 90 Q N -0.051 119.731 119.800 -0.031 0.000 2.119 90 Q HA -0.052 4.287 4.340 -0.002 0.000 0.201 90 Q C 2.402 178.451 176.000 0.083 0.000 0.972 90 Q CA 1.498 57.326 55.803 0.042 0.000 0.847 90 Q CB -0.289 28.454 28.738 0.009 0.000 0.903 90 Q HN 0.569 nan 8.270 nan 0.000 0.433 91 E N 0.405 120.611 120.200 0.009 0.000 2.112 91 E HA -0.081 4.267 4.350 -0.002 0.000 0.190 91 E C 1.924 178.486 176.600 -0.063 0.000 0.979 91 E CA 1.239 57.631 56.400 -0.014 0.000 0.814 91 E CB -0.058 29.638 29.700 -0.007 0.000 0.762 91 E HN 0.272 nan 8.360 nan 0.000 0.460 92 S N -0.588 115.093 115.700 -0.032 0.000 2.402 92 S HA -0.197 4.272 4.470 -0.002 0.000 0.229 92 S C 2.144 176.724 174.600 -0.034 0.000 1.021 92 S CA 0.930 59.106 58.200 -0.040 0.000 0.974 92 S CB -0.787 62.404 63.200 -0.015 0.000 0.800 92 S HN 0.475 nan 8.310 nan 0.000 0.484 93 Y N 2.713 122.939 120.300 -0.122 0.000 2.097 93 Y HA -0.135 4.414 4.550 -0.002 0.000 0.282 93 Y C 2.211 177.979 175.900 -0.220 0.000 1.152 93 Y CA 1.710 59.730 58.100 -0.134 0.000 1.136 93 Y CB -0.861 37.530 38.460 -0.115 0.000 0.975 93 Y HN 0.134 nan 8.280 nan 0.000 0.498 94 V N 1.151 120.720 119.914 -0.576 0.000 2.295 94 V HA -0.328 3.791 4.120 -0.002 0.000 0.246 94 V C 2.483 177.963 176.094 -1.022 0.000 1.049 94 V CA 2.261 64.017 62.300 -0.908 0.000 1.024 94 V CB -0.749 30.620 31.823 -0.757 0.000 0.648 94 V HN 0.471 nan 8.190 nan 0.000 0.447 95 Q N -0.348 119.057 119.800 -0.658 0.000 2.135 95 Q HA -0.164 4.175 4.340 -0.002 0.000 0.204 95 Q C 2.501 178.354 176.000 -0.245 0.000 0.981 95 Q CA 1.907 57.436 55.803 -0.458 0.000 0.856 95 Q CB -0.635 27.977 28.738 -0.211 0.000 0.902 95 Q HN 0.607 nan 8.270 nan 0.000 0.425 96 S N 0.994 116.569 115.700 -0.207 0.000 2.368 96 S HA -0.056 4.413 4.470 -0.002 0.000 0.225 96 S C 2.119 176.674 174.600 -0.075 0.000 1.030 96 S CA 0.686 58.831 58.200 -0.091 0.000 0.999 96 S CB -0.201 62.973 63.200 -0.043 0.000 0.844 96 S HN 0.271 nan 8.310 nan 0.000 0.459 97 L N 0.231 121.303 121.223 -0.253 0.000 2.012 97 L HA -0.141 4.198 4.340 -0.002 0.000 0.210 97 L C 2.167 179.081 176.870 0.073 0.000 1.073 97 L CA 1.526 56.260 54.840 -0.177 0.000 0.748 97 L CB -0.688 41.037 42.059 -0.558 0.000 0.891 97 L HN 0.344 nan 8.230 nan 0.000 0.431 98 F N 0.004 119.876 119.950 -0.129 0.000 2.095 98 F HA -0.307 4.219 4.527 -0.002 0.000 0.298 98 F C 2.551 178.408 175.800 0.096 0.000 1.104 98 F CA 0.959 58.946 58.000 -0.020 0.000 1.232 98 F CB -0.288 38.666 39.000 -0.077 0.000 0.987 98 F HN 0.229 nan 8.300 nan 0.000 0.475 99 D N 0.332 120.889 120.400 0.262 0.000 2.084 99 D HA -0.212 4.427 4.640 -0.002 0.000 0.194 99 D C 2.032 178.440 176.300 0.181 0.000 0.990 99 D CA 1.320 55.439 54.000 0.198 0.000 0.826 99 D CB -0.324 40.552 40.800 0.126 0.000 0.971 99 D HN 0.070 nan 8.370 nan 0.000 0.453 100 Q N -0.530 119.377 119.800 0.179 0.000 2.084 100 Q HA -0.062 4.277 4.340 -0.002 0.000 0.202 100 Q C 2.104 178.198 176.000 0.158 0.000 0.978 100 Q CA 1.467 57.359 55.803 0.147 0.000 0.844 100 Q CB -0.783 28.044 28.738 0.149 0.000 0.898 100 Q HN 0.418 nan 8.270 nan 0.000 0.426 101 F N 0.263 120.248 119.950 0.058 0.000 2.407 101 F HA -0.057 4.469 4.527 -0.002 0.000 0.299 101 F C 2.216 178.080 175.800 0.106 0.000 1.097 101 F CA 0.900 58.935 58.000 0.059 0.000 1.422 101 F CB -0.078 38.896 39.000 -0.042 0.000 1.067 101 F HN 0.312 nan 8.300 nan 0.000 0.539 102 N N 0.568 119.419 118.700 0.253 0.000 2.207 102 N HA -0.155 4.583 4.740 -0.002 0.000 0.182 102 N C 1.650 177.227 175.510 0.110 0.000 1.020 102 N CA 1.050 54.207 53.050 0.177 0.000 0.858 102 N CB -0.044 38.546 38.487 0.172 0.000 0.991 102 N HN 0.174 nan 8.380 nan 0.000 0.427 103 E N 1.116 121.372 120.200 0.093 0.000 2.114 103 E HA -0.194 4.155 4.350 -0.002 0.000 0.199 103 E C 1.915 178.527 176.600 0.021 0.000 1.008 103 E CA 1.071 57.500 56.400 0.049 0.000 0.810 103 E CB -0.330 29.393 29.700 0.039 0.000 0.739 103 E HN 0.396 nan 8.360 nan 0.000 0.456 104 R N 0.393 120.894 120.500 0.003 0.000 2.316 104 R HA -0.032 4.307 4.340 -0.002 0.000 0.202 104 R C 0.155 176.460 176.300 0.008 0.000 1.029 104 R CA 0.351 56.433 56.100 -0.031 0.000 1.018 104 R CB -0.016 30.209 30.300 -0.124 0.000 0.888 104 R HN 0.200 nan 8.270 nan 0.000 0.471 105 E N -1.212 119.019 120.200 0.051 0.000 2.476 105 E HA -0.316 4.032 4.350 -0.002 0.000 0.251 105 E C 0.521 177.170 176.600 0.081 0.000 1.130 105 E CA 0.578 57.011 56.400 0.055 0.000 0.736 105 E CB -1.437 28.268 29.700 0.007 0.000 1.298 105 E HN 0.509 nan 8.360 nan 0.000 0.400 106 H N 1.204 120.306 119.070 0.054 0.000 2.325 106 H HA -0.209 4.346 4.556 -0.002 0.000 0.293 106 H C 1.371 176.773 175.328 0.122 0.000 1.106 106 H CA 2.427 58.535 56.048 0.100 0.000 1.247 106 H CB 0.346 30.257 29.762 0.248 0.000 1.359 106 H HN 0.299 nan 8.280 nan 0.000 0.488 107 D N 0.618 121.127 120.400 0.182 0.000 2.178 107 D HA -0.136 4.503 4.640 -0.002 0.000 0.201 107 D C 2.424 178.805 176.300 0.136 0.000 0.980 107 D CA 0.840 54.949 54.000 0.182 0.000 0.842 107 D CB -0.359 40.595 40.800 0.256 0.000 0.948 107 D HN 0.615 nan 8.370 nan 0.000 0.472 108 Q N -0.518 119.299 119.800 0.028 0.000 2.234 108 Q HA -0.038 4.301 4.340 -0.002 0.000 0.206 108 Q C 1.689 177.702 176.000 0.022 0.000 0.980 108 Q CA 0.830 56.638 55.803 0.010 0.000 0.869 108 Q CB -0.094 28.619 28.738 -0.042 0.000 0.912 108 Q HN 0.350 nan 8.270 nan 0.000 0.436 109 M N 0.615 120.177 119.600 -0.064 0.000 2.428 109 M HA 0.075 4.554 4.480 -0.002 0.000 0.239 109 M C 0.258 176.482 176.300 -0.127 0.000 1.121 109 M CA -0.256 54.987 55.300 -0.094 0.000 1.019 109 M CB 0.650 33.174 32.600 -0.127 0.000 1.485 109 M HN -0.012 nan 8.290 nan 0.000 0.484 110 V N -0.804 119.047 119.914 -0.105 0.000 3.096 110 V HA 0.217 4.336 4.120 -0.002 0.000 0.306 110 V C 0.414 176.472 176.094 -0.060 0.000 1.088 110 V CA -0.902 61.320 62.300 -0.129 0.000 1.129 110 V CB 0.437 32.246 31.823 -0.023 0.000 1.014 110 V HN 0.350 nan 8.190 nan 0.000 0.486 111 R N 1.001 121.435 120.500 -0.111 0.000 2.590 111 R HA 0.146 4.485 4.340 -0.002 0.000 0.274 111 R C 0.198 176.520 176.300 0.038 0.000 1.061 111 R CA -0.285 55.784 56.100 -0.052 0.000 1.081 111 R CB 0.284 30.525 30.300 -0.099 0.000 0.984 111 R HN 0.934 nan 8.270 nan 0.000 0.448 112 E N 1.646 121.869 120.200 0.038 0.000 2.708 112 E HA -0.066 4.283 4.350 -0.002 0.000 0.260 112 E C 0.922 177.572 176.600 0.085 0.000 0.937 112 E CA 2.072 58.509 56.400 0.062 0.000 0.953 112 E CB 0.296 30.030 29.700 0.056 0.000 0.915 112 E HN 0.757 nan 8.360 nan 0.000 0.487 113 G N 3.984 112.830 108.800 0.077 0.000 2.225 113 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.254 113 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.254 113 G C 0.981 175.938 174.900 0.095 0.000 0.988 113 G CA 0.338 45.522 45.100 0.140 0.000 0.625 113 G HN 0.686 nan 8.290 nan 0.000 0.527 114 W N 2.152 123.367 121.300 -0.142 0.000 2.342 114 W HA -0.175 4.484 4.660 -0.002 0.000 0.297 114 W C 2.366 178.748 176.519 -0.229 0.000 1.213 114 W CA 2.106 59.361 57.345 -0.149 0.000 1.251 114 W CB 0.056 29.429 29.460 -0.145 0.000 1.136 114 W HN 0.578 nan 8.180 nan 0.000 0.526 115 E N -0.200 119.689 120.200 -0.519 0.000 2.160 115 E HA -0.290 4.059 4.350 -0.002 0.000 0.195 115 E C 1.617 177.893 176.600 -0.540 0.000 0.991 115 E CA 1.617 57.591 56.400 -0.710 0.000 0.810 115 E CB -1.331 27.691 29.700 -1.129 0.000 0.742 115 E HN 0.433 nan 8.360 nan 0.000 0.466 116 H N 0.956 119.883 119.070 -0.238 0.000 2.363 116 H HA 0.031 4.585 4.556 -0.002 0.000 0.301 116 H C 2.060 177.296 175.328 -0.153 0.000 1.074 116 H CA 1.910 57.878 56.048 -0.134 0.000 1.354 116 H CB -0.376 29.343 29.762 -0.070 0.000 1.397 116 H HN 0.256 nan 8.280 nan 0.000 0.516 117 T N 1.681 116.151 114.554 -0.140 0.000 2.759 117 T HA -0.132 4.217 4.350 -0.002 0.000 0.269 117 T C 2.223 176.728 174.700 -0.326 0.000 1.042 117 T CA 0.987 62.945 62.100 -0.237 0.000 1.140 117 T CB -0.052 68.628 68.868 -0.313 0.000 0.864 117 T HN 0.152 nan 8.240 nan 0.000 0.455 118 M N 1.126 120.401 119.600 -0.543 0.000 2.099 118 M HA 0.050 4.529 4.480 -0.002 0.000 0.262 118 M C 2.871 179.165 176.300 -0.011 0.000 1.067 118 M CA 1.417 56.497 55.300 -0.367 0.000 1.124 118 M CB -1.393 30.893 32.600 -0.524 0.000 1.353 118 M HN 0.323 nan 8.290 nan 0.000 0.410 119 A N -0.421 122.382 122.820 -0.028 0.000 1.972 119 A HA -0.176 4.142 4.320 -0.002 0.000 0.219 119 A C 2.382 180.061 177.584 0.158 0.000 1.169 119 A CA 1.682 53.769 52.037 0.082 0.000 0.635 119 A CB -0.607 18.440 19.000 0.079 0.000 0.810 119 A HN 0.474 nan 8.150 nan 0.000 0.446 120 R N -1.530 119.064 120.500 0.157 0.000 2.090 120 R HA -0.002 4.337 4.340 -0.002 0.000 0.219 120 R C 1.366 177.924 176.300 0.430 0.000 1.100 120 R CA 1.572 57.824 56.100 0.255 0.000 0.991 120 R CB -0.091 30.296 30.300 0.146 0.000 0.893 120 R HN 0.534 nan 8.270 nan 0.000 0.443 121 C N -1.112 118.361 119.300 0.287 0.000 3.230 121 C HA 0.243 4.702 4.460 -0.002 0.000 0.300 121 C C 1.479 176.806 174.990 0.563 0.000 1.292 121 C CA -0.656 58.565 59.018 0.339 0.000 1.707 121 C CB -0.486 27.259 27.740 0.009 0.000 2.181 121 C HN 0.562 nan 8.230 nan 0.000 0.655 122 Y N 1.846 122.310 120.300 0.273 0.000 2.583 122 Y HA 0.041 4.589 4.550 -0.002 0.000 0.270 122 Y C 2.520 178.509 175.900 0.149 0.000 1.113 122 Y CA 1.436 59.658 58.100 0.205 0.000 1.307 122 Y CB -0.367 38.142 38.460 0.081 0.000 1.369 122 Y HN 0.140 nan 8.280 nan 0.000 0.506 123 S N 0.582 116.314 115.700 0.054 0.000 2.399 123 S HA -0.036 4.433 4.470 -0.002 0.000 0.231 123 S C -1.027 173.447 174.600 -0.211 0.000 1.022 123 S CA 0.874 59.000 58.200 -0.124 0.000 0.983 123 S CB -1.654 61.584 63.200 0.063 0.000 0.803 123 S HN 0.385 nan 8.310 nan 0.000 0.480 124 P HA 0.174 nan 4.420 nan 0.000 0.242 124 P C 1.065 177.997 177.300 -0.613 0.000 1.197 124 P CA 0.336 63.176 63.100 -0.433 0.000 0.765 124 P CB -0.246 30.924 31.700 -0.884 0.000 0.936 125 L N -0.038 120.905 121.223 -0.467 0.000 2.261 125 L HA -0.185 4.153 4.340 -0.002 0.000 0.216 125 L C 2.680 179.024 176.870 -0.876 0.000 1.114 125 L CA 1.265 55.679 54.840 -0.711 0.000 0.777 125 L CB -0.641 40.910 42.059 -0.846 0.000 0.910 125 L HN 0.095 nan 8.230 nan 0.000 0.440 126 R N -0.654 119.491 120.500 -0.592 0.000 2.105 126 R HA -0.228 4.111 4.340 -0.002 0.000 0.239 126 R C 1.992 177.929 176.300 -0.606 0.000 1.135 126 R CA 1.785 57.609 56.100 -0.461 0.000 0.967 126 R CB -0.847 29.183 30.300 -0.451 0.000 0.861 126 R HN 0.220 nan 8.270 nan 0.000 0.442 127 Y N 0.903 120.785 120.300 -0.697 0.000 2.163 127 Y HA -0.133 4.416 4.550 -0.002 0.000 0.288 127 Y C 2.302 177.651 175.900 -0.919 0.000 1.136 127 Y CA 1.163 58.660 58.100 -1.004 0.000 1.147 127 Y CB -0.560 36.703 38.460 -1.996 0.000 0.987 127 Y HN 0.047 nan 8.280 nan 0.000 0.509 128 L N -0.447 120.299 121.223 -0.795 0.000 2.013 128 L HA -0.236 4.103 4.340 -0.002 0.000 0.212 128 L C 2.028 178.898 176.870 -0.000 0.000 1.073 128 L CA 1.828 56.479 54.840 -0.315 0.000 0.753 128 L CB -1.029 40.953 42.059 -0.128 0.000 0.890 128 L HN 0.250 nan 8.230 nan 0.000 0.432 129 F N -1.780 118.156 119.950 -0.023 0.000 2.234 129 F HA -0.220 4.306 4.527 -0.002 0.000 0.299 129 F C 2.518 178.333 175.800 0.026 0.000 1.087 129 F CA 0.776 58.833 58.000 0.096 0.000 1.340 129 F CB -0.303 38.812 39.000 0.191 0.000 1.031 129 F HN 0.310 nan 8.300 nan 0.000 0.500 130 H N -0.285 118.806 119.070 0.035 0.000 2.389 130 H HA -0.136 4.419 4.556 -0.002 0.000 0.299 130 H C 2.127 177.450 175.328 -0.008 0.000 1.081 130 H CA 1.438 57.465 56.048 -0.034 0.000 1.345 130 H CB -0.489 29.191 29.762 -0.137 0.000 1.393 130 H HN 0.193 nan 8.280 nan 0.000 0.520 131 C N 0.161 119.434 119.300 -0.044 0.000 2.413 131 C HA -0.132 4.327 4.460 -0.002 0.000 0.276 131 C C 2.872 177.846 174.990 -0.028 0.000 1.236 131 C CA 1.111 60.111 59.018 -0.030 0.000 1.735 131 C CB -1.162 26.634 27.740 0.093 0.000 2.031 131 C HN 0.558 nan 8.230 nan 0.000 0.474 132 L N 0.380 121.626 121.223 0.038 0.000 2.131 132 L HA -0.211 4.128 4.340 -0.002 0.000 0.210 132 L C 2.705 179.535 176.870 -0.066 0.000 1.092 132 L CA 1.480 56.331 54.840 0.018 0.000 0.759 132 L CB -0.959 41.157 42.059 0.094 0.000 0.903 132 L HN 0.507 nan 8.230 nan 0.000 0.435 133 Q N 0.549 120.288 119.800 -0.102 0.000 2.020 133 Q HA -0.221 4.118 4.340 -0.002 0.000 0.202 133 Q C 2.373 178.276 176.000 -0.163 0.000 0.982 133 Q CA 1.689 57.402 55.803 -0.149 0.000 0.838 133 Q CB -0.037 28.619 28.738 -0.137 0.000 0.899 133 Q HN 0.470 nan 8.270 nan 0.000 0.423 134 M N -0.357 119.094 119.600 -0.247 0.000 2.117 134 M HA -0.164 4.314 4.480 -0.002 0.000 0.262 134 M C 2.500 178.779 176.300 -0.035 0.000 1.065 134 M CA 1.500 56.700 55.300 -0.167 0.000 1.114 134 M CB -0.261 32.213 32.600 -0.211 0.000 1.361 134 M HN 0.163 nan 8.290 nan 0.000 0.408 135 S N -0.244 115.438 115.700 -0.029 0.000 2.383 135 S HA -0.110 4.359 4.470 -0.002 0.000 0.227 135 S C 1.971 176.610 174.600 0.064 0.000 1.026 135 S CA 1.632 59.848 58.200 0.027 0.000 0.981 135 S CB -0.105 63.083 63.200 -0.020 0.000 0.818 135 S HN 0.429 nan 8.310 nan 0.000 0.472 136 S N 1.458 117.163 115.700 0.008 0.000 2.368 136 S HA -0.023 4.445 4.470 -0.002 0.000 0.225 136 S C 2.193 176.803 174.600 0.016 0.000 1.030 136 S CA 1.076 59.283 58.200 0.013 0.000 0.999 136 S CB -0.624 62.540 63.200 -0.060 0.000 0.844 136 S HN 0.686 nan 8.310 nan 0.000 0.459 137 A N 0.299 123.121 122.820 0.002 0.000 1.933 137 A HA -0.114 4.205 4.320 -0.002 0.000 0.218 137 A C 1.906 179.514 177.584 0.039 0.000 1.175 137 A CA 1.403 53.441 52.037 0.001 0.000 0.628 137 A CB -0.870 18.126 19.000 -0.007 0.000 0.814 137 A HN 0.609 nan 8.150 nan 0.000 0.444 138 Y N 0.500 120.800 120.300 0.001 0.000 2.145 138 Y HA -0.194 4.355 4.550 -0.002 0.000 0.286 138 Y C 2.357 178.296 175.900 0.064 0.000 1.145 138 Y CA 2.039 60.162 58.100 0.038 0.000 1.148 138 Y CB -0.153 38.348 38.460 0.068 0.000 0.981 138 Y HN 0.083 nan 8.280 nan 0.000 0.507 139 V N 1.274 121.203 119.914 0.026 0.000 2.392 139 V HA -0.342 3.776 4.120 -0.002 0.000 0.249 139 V C 2.471 178.527 176.094 -0.063 0.000 1.059 139 V CA 2.194 64.512 62.300 0.029 0.000 1.051 139 V CB -0.896 31.056 31.823 0.215 0.000 0.658 139 V HN 0.524 nan 8.190 nan 0.000 0.455 140 Q N 1.259 121.021 119.800 -0.062 0.000 2.096 140 Q HA -0.276 4.062 4.340 -0.002 0.000 0.204 140 Q C 2.277 178.220 176.000 -0.095 0.000 0.982 140 Q CA 2.532 58.285 55.803 -0.082 0.000 0.850 140 Q CB -0.279 28.416 28.738 -0.071 0.000 0.901 140 Q HN 0.902 nan 8.270 nan 0.000 0.422 141 Q N -1.732 117.991 119.800 -0.129 0.000 2.389 141 Q HA -0.027 4.312 4.340 -0.002 0.000 0.204 141 Q C 1.480 177.421 176.000 -0.099 0.000 0.944 141 Q CA 0.621 56.377 55.803 -0.079 0.000 0.908 141 Q CB 0.070 28.780 28.738 -0.047 0.000 1.002 141 Q HN 0.249 nan 8.270 nan 0.000 0.493 142 M N 0.731 120.158 119.600 -0.288 0.000 2.534 142 M HA 0.313 4.792 4.480 -0.002 0.000 0.263 142 M C 0.813 176.889 176.300 -0.374 0.000 1.152 142 M CA -0.025 55.070 55.300 -0.341 0.000 1.145 142 M CB -0.391 31.947 32.600 -0.437 0.000 1.333 142 M HN 0.193 nan 8.290 nan 0.000 0.477 143 A N 2.949 125.519 122.820 -0.417 0.000 2.531 143 A HA 0.216 4.534 4.320 -0.002 0.000 0.236 143 A C -1.437 175.655 177.584 -0.820 0.000 1.062 143 A CA -0.612 50.918 52.037 -0.844 0.000 0.760 143 A CB -0.498 18.161 19.000 -0.569 0.000 0.995 143 A HN 0.223 nan 8.150 nan 0.000 0.501 144 P HA 0.208 nan 4.420 nan 0.000 0.249 144 P C -0.029 177.120 177.300 -0.252 0.000 1.229 144 P CA 1.140 63.819 63.100 -0.702 0.000 0.788 144 P CB 0.133 31.282 31.700 -0.918 0.000 1.072 145 A N -0.189 122.489 122.820 -0.236 0.000 2.515 145 A HA 0.485 4.804 4.320 -0.002 0.000 0.298 145 A C 1.220 178.611 177.584 -0.321 0.000 1.059 145 A CA -0.146 51.824 52.037 -0.111 0.000 0.698 145 A CB 0.956 19.940 19.000 -0.028 0.000 1.289 145 A HN -0.046 nan 8.150 nan 0.000 0.404 146 S N 0.640 115.957 115.700 -0.639 0.000 2.399 146 S HA -0.189 4.280 4.470 -0.002 0.000 0.231 146 S C 1.694 176.096 174.600 -0.330 0.000 1.022 146 S CA 2.211 59.977 58.200 -0.722 0.000 0.983 146 S CB -1.100 61.703 63.200 -0.661 0.000 0.803 146 S HN 1.368 nan 8.310 nan 0.000 0.480 147 T N 1.276 115.723 114.554 -0.178 0.000 2.833 147 T HA 0.073 4.422 4.350 -0.002 0.000 0.269 147 T C 1.801 176.559 174.700 0.097 0.000 1.054 147 T CA 1.181 63.271 62.100 -0.016 0.000 1.135 147 T CB -0.789 68.133 68.868 0.089 0.000 0.869 147 T HN 0.479 nan 8.240 nan 0.000 0.466 148 I N 1.344 121.911 120.570 -0.005 0.000 2.233 148 I HA -0.108 4.061 4.170 -0.002 0.000 0.243 148 I C 2.936 178.843 176.117 -0.351 0.000 1.093 148 I CA 1.005 62.153 61.300 -0.253 0.000 1.380 148 I CB -0.575 37.150 38.000 -0.459 0.000 1.067 148 I HN 0.217 nan 8.210 nan 0.000 0.413 149 S N 1.170 116.719 115.700 -0.251 0.000 2.387 149 S HA -0.189 4.280 4.470 -0.002 0.000 0.230 149 S C 1.753 176.214 174.600 -0.232 0.000 1.035 149 S CA 1.610 59.695 58.200 -0.191 0.000 1.014 149 S CB -0.457 62.714 63.200 -0.048 0.000 0.836 149 S HN 0.424 nan 8.310 nan 0.000 0.466 150 N N 1.025 119.588 118.700 -0.229 0.000 2.120 150 N HA -0.060 4.679 4.740 -0.002 0.000 0.188 150 N C 1.727 177.064 175.510 -0.289 0.000 1.024 150 N CA 1.112 54.039 53.050 -0.205 0.000 0.852 150 N CB -0.878 37.523 38.487 -0.144 0.000 1.003 150 N HN 0.396 nan 8.380 nan 0.000 0.424 151 C N -0.096 118.927 119.300 -0.463 0.000 2.425 151 C HA -0.071 4.388 4.460 -0.002 0.000 0.277 151 C C 2.852 177.417 174.990 -0.709 0.000 1.280 151 C CA 0.121 58.652 59.018 -0.811 0.000 1.744 151 C CB -1.212 25.448 27.740 -1.800 0.000 1.989 151 C HN 0.545 nan 8.230 nan 0.000 0.491 152 C N 0.647 119.605 119.300 -0.570 0.000 2.440 152 C HA -0.045 4.414 4.460 -0.002 0.000 0.278 152 C C 2.455 177.336 174.990 -0.182 0.000 1.295 152 C CA 0.604 59.487 59.018 -0.226 0.000 1.738 152 C CB -1.364 26.307 27.740 -0.115 0.000 1.987 152 C HN 0.579 nan 8.230 nan 0.000 0.492 153 I N 1.076 121.524 120.570 -0.202 0.000 2.163 153 I HA -0.241 3.927 4.170 -0.002 0.000 0.243 153 I C 2.453 178.427 176.117 -0.238 0.000 1.085 153 I CA 1.681 62.873 61.300 -0.180 0.000 1.347 153 I CB -0.501 37.405 38.000 -0.157 0.000 1.044 153 I HN 0.308 nan 8.210 nan 0.000 0.408 154 L N 0.010 121.051 121.223 -0.305 0.000 2.083 154 L HA -0.238 4.101 4.340 -0.002 0.000 0.209 154 L C 2.683 179.420 176.870 -0.221 0.000 1.083 154 L CA 1.412 55.997 54.840 -0.425 0.000 0.752 154 L CB -0.687 41.146 42.059 -0.377 0.000 0.899 154 L HN 0.392 nan 8.230 nan 0.000 0.433 155 Q N -0.145 119.543 119.800 -0.188 0.000 2.124 155 Q HA -0.177 4.162 4.340 -0.002 0.000 0.202 155 Q C 2.011 177.832 176.000 -0.298 0.000 0.977 155 Q CA 2.040 57.651 55.803 -0.320 0.000 0.850 155 Q CB 0.071 28.617 28.738 -0.319 0.000 0.901 155 Q HN 0.441 nan 8.270 nan 0.000 0.429 156 T N 0.524 114.955 114.554 -0.205 0.000 2.708 156 T HA -0.123 4.226 4.350 -0.002 0.000 0.266 156 T C 1.822 176.424 174.700 -0.164 0.000 1.037 156 T CA 1.282 63.281 62.100 -0.169 0.000 1.146 156 T CB -0.436 68.360 68.868 -0.119 0.000 0.865 156 T HN 0.469 nan 8.240 nan 0.000 0.435 157 A N 2.065 124.794 122.820 -0.152 0.000 1.908 157 A HA -0.180 4.139 4.320 -0.002 0.000 0.218 157 A C 2.112 179.647 177.584 -0.083 0.000 1.181 157 A CA 1.799 53.782 52.037 -0.090 0.000 0.627 157 A CB -0.698 18.246 19.000 -0.093 0.000 0.818 157 A HN 0.349 nan 8.150 nan 0.000 0.445 158 D N -0.022 120.311 120.400 -0.113 0.000 2.117 158 D HA -0.084 4.554 4.640 -0.002 0.000 0.197 158 D C 2.304 178.181 176.300 -0.705 0.000 0.987 158 D CA 1.587 55.436 54.000 -0.252 0.000 0.829 158 D CB -0.358 40.403 40.800 -0.064 0.000 0.961 158 D HN 0.410 nan 8.370 nan 0.000 0.460 159 S N 0.573 115.902 115.700 -0.619 0.000 2.368 159 S HA -0.137 4.331 4.470 -0.002 0.000 0.225 159 S C 1.867 176.314 174.600 -0.255 0.000 1.030 159 S CA 0.434 58.283 58.200 -0.586 0.000 0.999 159 S CB -0.231 62.774 63.200 -0.326 0.000 0.844 159 S HN 0.179 nan 8.310 nan 0.000 0.459 160 L N 2.442 123.574 121.223 -0.152 0.000 2.093 160 L HA 0.047 4.386 4.340 -0.002 0.000 0.208 160 L C 2.299 179.135 176.870 -0.056 0.000 1.085 160 L CA 1.583 56.400 54.840 -0.039 0.000 0.755 160 L CB -0.659 41.392 42.059 -0.014 0.000 0.904 160 L HN 0.185 nan 8.230 nan 0.000 0.435 161 R N -1.105 119.320 120.500 -0.125 0.000 2.094 161 R HA -0.241 4.098 4.340 -0.002 0.000 0.239 161 R C 2.100 178.250 176.300 -0.250 0.000 1.137 161 R CA 2.399 58.391 56.100 -0.179 0.000 0.943 161 R CB -0.666 29.559 30.300 -0.124 0.000 0.850 161 R HN 0.465 nan 8.270 nan 0.000 0.433 162 W N 0.972 122.099 121.300 -0.287 0.000 2.338 162 W HA -0.159 4.500 4.660 -0.002 0.000 0.304 162 W C 2.075 178.623 176.519 0.049 0.000 1.212 162 W CA 0.304 57.522 57.345 -0.212 0.000 1.264 162 W CB -1.321 27.796 29.460 -0.571 0.000 1.142 162 W HN 0.266 nan 8.180 nan 0.000 0.512 163 L N 0.933 122.353 121.223 0.328 0.000 2.042 163 L HA -0.157 4.181 4.340 -0.002 0.000 0.210 163 L C 1.967 178.958 176.870 0.202 0.000 1.076 163 L CA 2.634 57.671 54.840 0.328 0.000 0.749 163 L CB -1.418 40.760 42.059 0.199 0.000 0.893 163 L HN -0.136 nan 8.230 nan 0.000 0.432 164 T N -1.326 113.302 114.554 0.124 0.000 2.857 164 T HA -0.130 4.218 4.350 -0.002 0.000 0.266 164 T C 1.625 176.497 174.700 0.287 0.000 1.048 164 T CA 1.548 63.729 62.100 0.134 0.000 1.139 164 T CB -0.566 68.339 68.868 0.062 0.000 0.874 164 T HN 0.589 nan 8.240 nan 0.000 0.455 165 H N 0.932 120.195 119.070 0.321 0.000 2.289 165 H HA -0.098 4.457 4.556 -0.002 0.000 0.296 165 H C 2.612 178.173 175.328 0.387 0.000 1.091 165 H CA 1.467 57.766 56.048 0.418 0.000 1.274 165 H CB -0.250 29.770 29.762 0.431 0.000 1.364 165 H HN 0.238 nan 8.280 nan 0.000 0.490 166 T N 0.542 115.374 114.554 0.463 0.000 2.746 166 T HA -0.182 4.167 4.350 -0.002 0.000 0.267 166 T C 2.352 177.155 174.700 0.171 0.000 1.039 166 T CA 0.998 63.238 62.100 0.233 0.000 1.142 166 T CB -0.463 68.449 68.868 0.074 0.000 0.866 166 T HN 0.481 nan 8.240 nan 0.000 0.444 167 A N 0.743 123.657 122.820 0.156 0.000 1.865 167 A HA -0.153 4.166 4.320 -0.002 0.000 0.217 167 A C 2.109 179.792 177.584 0.165 0.000 1.191 167 A CA 1.836 53.938 52.037 0.108 0.000 0.623 167 A CB -1.223 17.820 19.000 0.072 0.000 0.826 167 A HN 0.596 nan 8.150 nan 0.000 0.444 168 Y N 0.166 120.538 120.300 0.120 0.000 2.165 168 Y HA -0.228 4.320 4.550 -0.002 0.000 0.286 168 Y C 2.581 178.501 175.900 0.034 0.000 1.155 168 Y CA 2.148 60.302 58.100 0.090 0.000 1.164 168 Y CB -0.038 38.492 38.460 0.116 0.000 0.978 168 Y HN 0.147 nan 8.280 nan 0.000 0.513 169 R N -0.474 120.140 120.500 0.191 0.000 2.073 169 R HA -0.075 4.264 4.340 -0.002 0.000 0.229 169 R C 2.194 178.574 176.300 0.134 0.000 1.120 169 R CA 1.579 57.746 56.100 0.111 0.000 0.967 169 R CB -1.288 29.165 30.300 0.255 0.000 0.862 169 R HN 0.341 nan 8.270 nan 0.000 0.436 170 T N 0.325 115.004 114.554 0.208 0.000 2.624 170 T HA -0.241 4.108 4.350 -0.002 0.000 0.268 170 T C 1.744 176.489 174.700 0.075 0.000 1.041 170 T CA 2.220 64.410 62.100 0.150 0.000 1.159 170 T CB -0.530 68.401 68.868 0.104 0.000 0.863 170 T HN 0.484 nan 8.240 nan 0.000 0.434 171 H N 0.889 119.927 119.070 -0.053 0.000 2.321 171 H HA -0.010 4.545 4.556 -0.002 0.000 0.300 171 H C 2.367 177.611 175.328 -0.140 0.000 1.087 171 H CA 2.154 58.139 56.048 -0.105 0.000 1.319 171 H CB -0.222 29.445 29.762 -0.158 0.000 1.379 171 H HN 0.516 nan 8.280 nan 0.000 0.501 172 E N -0.404 119.631 120.200 -0.276 0.000 2.051 172 E HA -0.177 4.172 4.350 -0.002 0.000 0.192 172 E C 2.187 178.677 176.600 -0.183 0.000 0.991 172 E CA 1.149 57.354 56.400 -0.324 0.000 0.799 172 E CB -0.202 29.320 29.700 -0.297 0.000 0.748 172 E HN 0.441 nan 8.360 nan 0.000 0.449 173 L N 1.115 122.302 121.223 -0.060 0.000 2.042 173 L HA -0.203 4.135 4.340 -0.002 0.000 0.210 173 L C 2.540 179.435 176.870 0.041 0.000 1.076 173 L CA 2.247 57.118 54.840 0.052 0.000 0.749 173 L CB -0.766 41.350 42.059 0.095 0.000 0.893 173 L HN 0.295 nan 8.230 nan 0.000 0.432 174 S N -1.100 114.580 115.700 -0.033 0.000 2.441 174 S HA -0.239 4.230 4.470 -0.002 0.000 0.242 174 S C 1.922 176.452 174.600 -0.117 0.000 1.018 174 S CA 1.711 59.881 58.200 -0.050 0.000 0.988 174 S CB -0.854 62.307 63.200 -0.065 0.000 0.778 174 S HN 0.526 nan 8.310 nan 0.000 0.498 175 L N 0.349 121.452 121.223 -0.200 0.000 2.270 175 L HA 0.044 4.383 4.340 -0.002 0.000 0.210 175 L C 2.622 179.379 176.870 -0.188 0.000 1.104 175 L CA 1.224 55.941 54.840 -0.204 0.000 0.804 175 L CB -0.618 41.295 42.059 -0.242 0.000 0.937 175 L HN 0.364 nan 8.230 nan 0.000 0.450 176 T N -1.978 112.442 114.554 -0.222 0.000 3.031 176 T HA 0.025 4.374 4.350 -0.002 0.000 0.254 176 T C -0.134 174.128 174.700 -0.730 0.000 1.060 176 T CA 0.666 62.493 62.100 -0.455 0.000 1.135 176 T CB 0.042 68.598 68.868 -0.521 0.000 0.896 176 T HN 0.093 nan 8.240 nan 0.000 0.472 177 Y N 1.505 121.765 120.300 -0.066 0.000 2.748 177 Y HA 0.320 4.869 4.550 -0.002 0.000 0.359 177 Y C -2.063 173.798 175.900 -0.065 0.000 1.030 177 Y CA -2.595 55.462 58.100 -0.072 0.000 1.169 177 Y CB 1.268 39.663 38.460 -0.109 0.000 1.127 177 Y HN 0.039 nan 8.280 nan 0.000 0.644 178 P HA -0.014 nan 4.420 nan 0.000 0.245 178 P C -0.081 177.242 177.300 0.037 0.000 1.212 178 P CA 0.966 64.073 63.100 0.012 0.000 0.774 178 P CB 0.555 32.245 31.700 -0.017 0.000 0.999 179 D N -0.349 120.091 120.400 0.067 0.000 2.670 179 D HA 0.295 4.934 4.640 -0.002 0.000 0.255 179 D C 0.879 177.244 176.300 0.109 0.000 1.286 179 D CA -0.137 53.908 54.000 0.075 0.000 0.830 179 D CB 0.660 41.509 40.800 0.082 0.000 1.065 179 D HN 0.118 nan 8.370 nan 0.000 0.486 180 A N -0.412 122.457 122.820 0.081 0.000 2.469 180 A HA 0.533 4.852 4.320 -0.002 0.000 0.245 180 A C 1.579 179.218 177.584 0.092 0.000 1.221 180 A CA 0.410 52.502 52.037 0.091 0.000 0.946 180 A CB 0.447 19.381 19.000 -0.110 0.000 1.049 180 A HN 0.204 nan 8.150 nan 0.000 0.529 181 G N -0.523 108.315 108.800 0.063 0.000 2.176 181 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.253 181 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.253 181 G C 0.118 175.076 174.900 0.097 0.000 0.979 181 G CA 0.138 45.278 45.100 0.067 0.000 0.641 181 G HN 0.450 nan 8.290 nan 0.000 0.530 182 L N 0.659 121.926 121.223 0.073 0.000 2.530 182 L HA 0.421 4.760 4.340 -0.002 0.000 0.273 182 L C 1.752 178.664 176.870 0.070 0.000 1.141 182 L CA 1.354 56.236 54.840 0.071 0.000 0.905 182 L CB 0.411 42.503 42.059 0.055 0.000 1.202 182 L HN 1.051 nan 8.230 nan 0.000 0.473 183 G N 2.452 111.296 108.800 0.074 0.000 2.157 183 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.248 183 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.248 183 G C 0.616 175.558 174.900 0.070 0.000 0.979 183 G CA 0.458 45.597 45.100 0.065 0.000 0.650 183 G HN 0.713 nan 8.290 nan 0.000 0.529 184 E N -2.039 118.216 120.200 0.092 0.000 2.414 184 E HA 0.178 4.527 4.350 -0.002 0.000 0.208 184 E C 1.571 178.264 176.600 0.156 0.000 0.820 184 E CA 0.214 56.673 56.400 0.099 0.000 1.143 184 E CB 0.280 30.025 29.700 0.075 0.000 1.150 184 E HN 0.373 nan 8.360 nan 0.000 0.540 185 H N 0.581 119.675 119.070 0.040 0.000 2.740 185 H HA 0.194 4.749 4.556 -0.002 0.000 0.265 185 H C 1.136 176.480 175.328 0.027 0.000 0.978 185 H CA 0.461 56.530 56.048 0.035 0.000 1.198 185 H CB 0.616 30.404 29.762 0.043 0.000 1.467 185 H HN -0.033 nan 8.280 nan 0.000 0.511 186 E N 0.409 120.647 120.200 0.063 0.000 2.118 186 E HA -0.157 4.192 4.350 -0.002 0.000 0.195 186 E C 2.171 178.712 176.600 -0.097 0.000 0.992 186 E CA 1.042 57.443 56.400 0.001 0.000 0.804 186 E CB -0.003 29.766 29.700 0.115 0.000 0.741 186 E HN 0.337 nan 8.360 nan 0.000 0.458 187 R N 0.783 121.254 120.500 -0.048 0.000 2.096 187 R HA -0.146 4.193 4.340 -0.002 0.000 0.235 187 R C 1.896 178.043 176.300 -0.254 0.000 1.127 187 R CA 1.405 57.346 56.100 -0.264 0.000 0.968 187 R CB 0.019 30.276 30.300 -0.071 0.000 0.861 187 R HN 0.198 nan 8.270 nan 0.000 0.440 188 E N 0.362 120.423 120.200 -0.231 0.000 2.106 188 E HA -0.164 4.185 4.350 -0.002 0.000 0.192 188 E C 2.106 178.517 176.600 -0.314 0.000 0.984 188 E CA 1.143 57.385 56.400 -0.263 0.000 0.806 188 E CB -0.016 29.503 29.700 -0.301 0.000 0.750 188 E HN 0.382 nan 8.360 nan 0.000 0.458 189 L N 0.367 121.340 121.223 -0.417 0.000 2.017 189 L HA -0.174 4.165 4.340 -0.002 0.000 0.208 189 L C 2.547 179.293 176.870 -0.205 0.000 1.073 189 L CA 1.153 55.852 54.840 -0.235 0.000 0.745 189 L CB -0.581 41.364 42.059 -0.190 0.000 0.894 189 L HN 0.395 nan 8.230 nan 0.000 0.432 190 W N 1.556 122.499 121.300 -0.595 0.000 2.374 190 W HA -0.182 4.477 4.660 -0.002 0.000 0.288 190 W C 1.907 178.260 176.519 -0.277 0.000 1.218 190 W CA 1.669 58.663 57.345 -0.585 0.000 1.245 190 W CB 0.126 29.067 29.460 -0.865 0.000 1.126 190 W HN 0.274 nan 8.180 nan 0.000 0.545 191 E N -0.045 119.995 120.200 -0.266 0.000 2.140 191 E HA -0.122 4.226 4.350 -0.002 0.000 0.191 191 E C 1.889 178.382 176.600 -0.178 0.000 0.973 191 E CA 0.953 57.199 56.400 -0.257 0.000 0.829 191 E CB 0.124 29.729 29.700 -0.158 0.000 0.781 191 E HN 0.063 nan 8.360 nan 0.000 0.466 192 K N 0.396 120.725 120.400 -0.118 0.000 2.350 192 K HA 0.068 4.386 4.320 -0.002 0.000 0.196 192 K C 0.298 176.891 176.600 -0.012 0.000 1.084 192 K CA 0.006 56.256 56.287 -0.062 0.000 0.967 192 K CB 0.524 32.998 32.500 -0.044 0.000 0.950 192 K HN -0.148 nan 8.250 nan 0.000 0.512 193 E N 1.727 121.954 120.200 0.046 0.000 2.417 193 E HA -0.001 4.348 4.350 -0.002 0.000 0.261 193 E C -2.053 174.599 176.600 0.086 0.000 1.000 193 E CA -1.595 54.876 56.400 0.119 0.000 0.919 193 E CB 0.927 30.801 29.700 0.290 0.000 0.955 193 E HN -0.108 nan 8.360 nan 0.000 0.455 194 P HA -0.065 nan 4.420 nan 0.000 0.218 194 P C 1.023 178.287 177.300 -0.060 0.000 1.149 194 P CA 1.485 64.570 63.100 -0.024 0.000 0.817 194 P CB 0.183 31.862 31.700 -0.034 0.000 0.785 195 G N -1.748 106.981 108.800 -0.119 0.000 2.479 195 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.220 195 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.220 195 G C 0.897 175.597 174.900 -0.334 0.000 1.115 195 G CA 0.343 45.272 45.100 -0.284 0.000 0.757 195 G HN 0.319 nan 8.290 nan 0.000 0.560 196 W N -0.430 120.863 121.300 -0.012 0.000 3.211 196 W HA 0.288 4.947 4.660 -0.002 0.000 0.292 196 W C 2.357 178.735 176.519 -0.236 0.000 1.268 196 W CA -0.351 56.963 57.345 -0.052 0.000 1.702 196 W CB 0.591 30.016 29.460 -0.058 0.000 1.092 196 W HN 0.056 nan 8.180 nan 0.000 0.643 197 Q N -0.368 119.419 119.800 -0.020 0.000 2.212 197 Q HA 0.068 4.407 4.340 -0.002 0.000 0.199 197 Q C 2.317 178.258 176.000 -0.099 0.000 0.950 197 Q CA 1.422 57.157 55.803 -0.113 0.000 0.863 197 Q CB -0.967 27.721 28.738 -0.084 0.000 0.944 197 Q HN 0.382 nan 8.270 nan 0.000 0.465 198 G N 0.821 109.590 108.800 -0.051 0.000 2.404 198 G HA2 -0.181 3.777 3.960 -0.002 0.000 0.215 198 G HA3 -0.181 3.777 3.960 -0.002 0.000 0.215 198 G C 1.553 176.451 174.900 -0.003 0.000 1.174 198 G CA 0.386 45.471 45.100 -0.025 0.000 0.780 198 G HN 0.257 nan 8.290 nan 0.000 0.537 199 L N -0.199 121.039 121.223 0.025 0.000 2.012 199 L HA -0.066 4.273 4.340 -0.002 0.000 0.210 199 L C 2.942 179.830 176.870 0.031 0.000 1.073 199 L CA 1.601 56.506 54.840 0.108 0.000 0.748 199 L CB -0.312 41.925 42.059 0.296 0.000 0.891 199 L HN 0.195 nan 8.230 nan 0.000 0.431 200 R N 0.061 120.395 120.500 -0.277 0.000 2.115 200 R HA -0.194 4.145 4.340 -0.002 0.000 0.230 200 R C 2.232 178.438 176.300 -0.156 0.000 1.111 200 R CA 1.456 57.259 56.100 -0.495 0.000 0.976 200 R CB -0.071 29.580 30.300 -1.082 0.000 0.870 200 R HN 0.389 nan 8.270 nan 0.000 0.445 201 E N 0.296 120.427 120.200 -0.115 0.000 2.072 201 E HA -0.205 4.144 4.350 -0.002 0.000 0.191 201 E C 1.954 178.579 176.600 0.040 0.000 0.985 201 E CA 1.029 57.404 56.400 -0.042 0.000 0.801 201 E CB -0.080 29.590 29.700 -0.049 0.000 0.750 201 E HN 0.299 nan 8.360 nan 0.000 0.452 202 L N 0.731 121.998 121.223 0.074 0.000 2.013 202 L HA -0.223 4.116 4.340 -0.002 0.000 0.212 202 L C 2.226 179.199 176.870 0.173 0.000 1.073 202 L CA 1.859 56.798 54.840 0.165 0.000 0.753 202 L CB -0.443 41.706 42.059 0.149 0.000 0.890 202 L HN 0.218 nan 8.230 nan 0.000 0.432 203 M N -0.562 119.126 119.600 0.147 0.000 2.132 203 M HA -0.155 4.324 4.480 -0.002 0.000 0.263 203 M C 2.239 178.603 176.300 0.107 0.000 1.065 203 M CA 1.494 56.882 55.300 0.147 0.000 1.122 203 M CB -1.326 31.443 32.600 0.281 0.000 1.365 203 M HN 0.377 nan 8.290 nan 0.000 0.411 204 E N 0.031 120.295 120.200 0.108 0.000 2.110 204 E HA -0.194 4.155 4.350 -0.002 0.000 0.193 204 E C 2.027 178.654 176.600 0.044 0.000 0.988 204 E CA 1.113 57.554 56.400 0.069 0.000 0.804 204 E CB -0.034 29.692 29.700 0.044 0.000 0.745 204 E HN 0.530 nan 8.360 nan 0.000 0.458 205 K N 0.320 120.775 120.400 0.092 0.000 2.137 205 K HA -0.057 4.262 4.320 -0.002 0.000 0.202 205 K C 2.256 178.992 176.600 0.226 0.000 1.052 205 K CA 0.345 56.719 56.287 0.144 0.000 0.961 205 K CB 0.038 32.638 32.500 0.167 0.000 0.741 205 K HN -0.019 nan 8.250 nan 0.000 0.452 206 Q N 1.345 121.230 119.800 0.142 0.000 2.135 206 Q HA -0.124 4.215 4.340 -0.002 0.000 0.204 206 Q C 1.813 177.655 176.000 -0.263 0.000 0.981 206 Q CA 1.430 57.068 55.803 -0.276 0.000 0.856 206 Q CB -0.040 28.483 28.738 -0.359 0.000 0.902 206 Q HN 0.350 nan 8.270 nan 0.000 0.425 207 L N 0.442 121.569 121.223 -0.159 0.000 2.552 207 L HA -0.052 4.287 4.340 -0.002 0.000 0.227 207 L C 1.512 178.175 176.870 -0.346 0.000 1.146 207 L CA 1.241 55.971 54.840 -0.184 0.000 0.858 207 L CB -0.008 42.015 42.059 -0.060 0.000 0.969 207 L HN 0.223 nan 8.230 nan 0.000 0.451 208 T N -4.089 110.202 114.554 -0.439 0.000 3.174 208 T HA 0.405 4.754 4.350 -0.002 0.000 0.269 208 T C 0.507 174.529 174.700 -1.130 0.000 1.017 208 T CA -0.146 61.414 62.100 -0.899 0.000 0.899 208 T CB 0.346 68.974 68.868 -0.400 0.000 1.077 208 T HN 0.100 nan 8.240 nan 0.000 0.552 209 A N 0.974 123.351 122.820 -0.738 0.000 2.316 209 A HA 0.693 5.012 4.320 -0.002 0.000 0.311 209 A C 0.231 177.465 177.584 -0.583 0.000 1.339 209 A CA -0.724 50.994 52.037 -0.531 0.000 0.960 209 A CB -0.467 18.370 19.000 -0.271 0.000 1.152 209 A HN 0.547 nan 8.150 nan 0.000 0.547 210 F N 0.699 120.453 119.950 -0.327 0.000 2.749 210 F HA 0.060 4.586 4.527 -0.002 0.000 0.300 210 F C 1.228 176.916 175.800 -0.187 0.000 1.103 210 F CA -0.379 57.328 58.000 -0.488 0.000 1.342 210 F CB 0.465 38.683 39.000 -1.304 0.000 1.098 210 F HN 0.540 nan 8.300 nan 0.000 0.586 211 D N 1.750 122.217 120.400 0.113 0.000 2.458 211 D HA -0.130 4.509 4.640 -0.002 0.000 0.243 211 D C 1.061 177.395 176.300 0.056 0.000 1.146 211 D CA -0.053 54.052 54.000 0.175 0.000 0.877 211 D CB 0.685 41.511 40.800 0.042 0.000 1.176 211 D HN 0.451 nan 8.370 nan 0.000 0.461 212 W N 4.549 125.869 121.300 0.033 0.000 2.358 212 W HA -0.093 4.566 4.660 -0.001 0.000 0.303 212 W C 1.205 177.679 176.519 -0.075 0.000 1.208 212 W CA 1.006 58.318 57.345 -0.055 0.000 1.274 212 W CB -1.094 28.283 29.460 -0.138 0.000 1.138 212 W HN 0.461 nan 8.180 nan 0.000 0.515 213 G N 1.098 109.096 108.800 -1.338 0.000 2.446 213 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.217 213 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.217 213 G C 1.585 175.857 174.900 -1.047 0.000 1.168 213 G CA 1.346 45.607 45.100 -1.398 0.000 0.771 213 G HN 0.503 nan 8.290 nan 0.000 0.551 214 E N 0.304 119.631 120.200 -1.456 0.000 2.072 214 E HA 0.029 4.378 4.350 -0.002 0.000 0.190 214 E C 2.869 178.982 176.600 -0.812 0.000 0.982 214 E CA 0.718 56.130 56.400 -1.647 0.000 0.803 214 E CB -0.188 28.568 29.700 -1.574 0.000 0.755 214 E HN 0.310 nan 8.360 nan 0.000 0.453 215 A N 1.150 123.685 122.820 -0.474 0.000 1.884 215 A HA -0.251 4.068 4.320 -0.002 0.000 0.219 215 A C 2.026 179.486 177.584 -0.207 0.000 1.197 215 A CA 1.811 53.702 52.037 -0.244 0.000 0.637 215 A CB -1.107 17.966 19.000 0.122 0.000 0.827 215 A HN 0.542 nan 8.150 nan 0.000 0.450 216 F N 0.737 120.538 119.950 -0.249 0.000 2.102 216 F HA -0.153 4.373 4.527 -0.002 0.000 0.298 216 F C 2.200 177.867 175.800 -0.222 0.000 1.105 216 F CA 2.113 60.027 58.000 -0.143 0.000 1.239 216 F CB -0.579 38.381 39.000 -0.067 0.000 0.991 216 F HN 0.020 nan 8.300 nan 0.000 0.474 217 V N 0.742 120.352 119.914 -0.506 0.000 2.295 217 V HA -0.292 3.827 4.120 -0.002 0.000 0.246 217 V C 2.694 178.477 176.094 -0.517 0.000 1.049 217 V CA 2.086 64.069 62.300 -0.529 0.000 1.024 217 V CB -1.149 30.638 31.823 -0.060 0.000 0.648 217 V HN 0.604 nan 8.190 nan 0.000 0.447 218 S N 0.366 115.700 115.700 -0.610 0.000 2.368 218 S HA -0.184 4.284 4.470 -0.002 0.000 0.224 218 S C 1.946 176.234 174.600 -0.520 0.000 1.029 218 S CA 1.599 59.361 58.200 -0.731 0.000 0.988 218 S CB -0.632 61.647 63.200 -1.536 0.000 0.838 218 S HN 0.387 nan 8.310 nan 0.000 0.462 219 L N 2.220 123.165 121.223 -0.464 0.000 1.976 219 L HA 0.076 4.415 4.340 -0.002 0.000 0.209 219 L C 1.774 178.484 176.870 -0.268 0.000 1.071 219 L CA 2.066 56.729 54.840 -0.294 0.000 0.746 219 L CB -1.076 40.867 42.059 -0.193 0.000 0.890 219 L HN 0.202 nan 8.230 nan 0.000 0.432 220 N N -1.702 116.747 118.700 -0.419 0.000 2.402 220 N HA 0.123 4.862 4.740 -0.002 0.000 0.174 220 N C 1.505 176.777 175.510 -0.396 0.000 1.027 220 N CA 0.771 53.567 53.050 -0.424 0.000 0.891 220 N CB 0.131 38.224 38.487 -0.655 0.000 1.016 220 N HN 0.290 nan 8.380 nan 0.000 0.439 221 L N -0.872 120.080 121.223 -0.451 0.000 2.513 221 L HA 0.233 4.571 4.340 -0.002 0.000 0.222 221 L C 1.030 177.813 176.870 -0.144 0.000 1.096 221 L CA 0.180 54.860 54.840 -0.268 0.000 0.857 221 L CB 0.397 42.303 42.059 -0.256 0.000 1.026 221 L HN -0.008 nan 8.230 nan 0.000 0.469 222 V N -1.955 117.867 119.914 -0.153 0.000 2.840 222 V HA 0.018 4.136 4.120 -0.002 0.000 0.234 222 V C 2.085 178.157 176.094 -0.037 0.000 1.159 222 V CA 0.411 62.675 62.300 -0.060 0.000 1.194 222 V CB 0.655 32.470 31.823 -0.014 0.000 0.971 222 V HN -0.026 nan 8.190 nan 0.000 0.494 223 V N 0.444 120.314 119.914 -0.073 0.000 2.295 223 V HA -0.255 3.864 4.120 -0.002 0.000 0.246 223 V C 2.398 178.506 176.094 0.022 0.000 1.049 223 V CA 2.257 64.544 62.300 -0.021 0.000 1.024 223 V CB -0.683 31.111 31.823 -0.048 0.000 0.648 223 V HN 0.479 nan 8.190 nan 0.000 0.447 224 K N -0.404 120.006 120.400 0.016 0.000 2.116 224 K HA -0.055 4.264 4.320 -0.002 0.000 0.203 224 K C -0.224 176.445 176.600 0.116 0.000 1.052 224 K CA 1.307 57.658 56.287 0.107 0.000 0.952 224 K CB -0.980 31.594 32.500 0.124 0.000 0.729 224 K HN 0.445 nan 8.250 nan 0.000 0.446 225 P HA -0.152 nan 4.420 nan 0.000 0.221 225 P C 1.250 178.589 177.300 0.065 0.000 1.150 225 P CA 0.923 64.062 63.100 0.065 0.000 0.800 225 P CB 0.056 31.773 31.700 0.028 0.000 0.787 226 M N -0.426 119.203 119.600 0.048 0.000 2.132 226 M HA -0.118 4.361 4.480 -0.002 0.000 0.263 226 M C 1.842 178.155 176.300 0.022 0.000 1.065 226 M CA 1.875 57.198 55.300 0.038 0.000 1.122 226 M CB -1.152 31.467 32.600 0.032 0.000 1.365 226 M HN -0.114 nan 8.290 nan 0.000 0.411 227 I N -0.104 120.479 120.570 0.022 0.000 2.248 227 I HA -0.305 3.864 4.170 -0.002 0.000 0.248 227 I C 2.361 178.470 176.117 -0.014 0.000 1.107 227 I CA 1.065 62.334 61.300 -0.052 0.000 1.373 227 I CB -0.601 37.393 38.000 -0.009 0.000 1.055 227 I HN 0.096 nan 8.210 nan 0.000 0.418 228 V N 1.537 121.542 119.914 0.152 0.000 2.261 228 V HA -0.281 3.838 4.120 -0.002 0.000 0.246 228 V C 2.538 178.729 176.094 0.161 0.000 1.047 228 V CA 2.426 64.882 62.300 0.259 0.000 1.015 228 V CB -0.828 31.125 31.823 0.216 0.000 0.642 228 V HN 0.626 nan 8.190 nan 0.000 0.446 229 E N 0.069 120.329 120.200 0.100 0.000 2.112 229 E HA -0.120 4.228 4.350 -0.002 0.000 0.190 229 E C 1.871 178.515 176.600 0.074 0.000 0.979 229 E CA 1.615 58.063 56.400 0.080 0.000 0.814 229 E CB -0.229 29.508 29.700 0.061 0.000 0.762 229 E HN 0.536 nan 8.360 nan 0.000 0.460 230 S N -0.301 115.428 115.700 0.049 0.000 2.512 230 S HA 0.305 4.773 4.470 -0.002 0.000 0.216 230 S C 1.604 176.229 174.600 0.042 0.000 1.006 230 S CA -0.206 58.026 58.200 0.055 0.000 0.915 230 S CB 0.343 63.567 63.200 0.039 0.000 0.824 230 S HN 0.245 nan 8.310 nan 0.000 0.497 231 I N -0.730 119.806 120.570 -0.057 0.000 3.534 231 I HA 0.186 4.354 4.170 -0.002 0.000 0.251 231 I C 1.428 177.556 176.117 0.019 0.000 1.136 231 I CA 0.324 61.525 61.300 -0.166 0.000 1.475 231 I CB -0.324 37.361 38.000 -0.525 0.000 1.526 231 I HN 0.140 nan 8.210 nan 0.000 0.454 232 F N 2.172 122.161 119.950 0.065 0.000 2.046 232 F HA -0.220 4.306 4.527 -0.002 0.000 0.297 232 F C 2.578 178.429 175.800 0.086 0.000 1.123 232 F CA 1.615 59.656 58.000 0.068 0.000 1.199 232 F CB -0.175 38.818 39.000 -0.013 0.000 0.972 232 F HN -0.097 nan 8.300 nan 0.000 0.474 233 K N -0.720 119.837 120.400 0.260 0.000 2.155 233 K HA -0.090 4.229 4.320 -0.002 0.000 0.203 233 K C -0.891 175.807 176.600 0.164 0.000 1.052 233 K CA 1.061 57.450 56.287 0.171 0.000 0.948 233 K CB -1.150 31.419 32.500 0.115 0.000 0.728 233 K HN 0.191 nan 8.250 nan 0.000 0.448 234 P HA -0.092 nan 4.420 nan 0.000 0.221 234 P C 1.124 178.561 177.300 0.229 0.000 1.150 234 P CA 0.902 64.109 63.100 0.180 0.000 0.800 234 P CB 0.178 31.988 31.700 0.185 0.000 0.787 235 L N -0.820 120.572 121.223 0.283 0.000 2.056 235 L HA -0.212 4.127 4.340 -0.002 0.000 0.207 235 L C 2.529 179.585 176.870 0.309 0.000 1.078 235 L CA 1.559 56.605 54.840 0.343 0.000 0.749 235 L CB -0.659 41.638 42.059 0.396 0.000 0.901 235 L HN 0.027 nan 8.230 nan 0.000 0.433 236 Q N -0.801 119.147 119.800 0.246 0.000 2.061 236 Q HA -0.316 4.023 4.340 -0.002 0.000 0.204 236 Q C 2.158 178.266 176.000 0.180 0.000 0.984 236 Q CA 1.882 57.797 55.803 0.187 0.000 0.846 236 Q CB -0.172 28.640 28.738 0.124 0.000 0.902 236 Q HN 0.355 nan 8.270 nan 0.000 0.421 237 Q N 0.528 120.425 119.800 0.162 0.000 2.084 237 Q HA -0.190 4.148 4.340 -0.002 0.000 0.202 237 Q C 2.003 178.116 176.000 0.190 0.000 0.978 237 Q CA 1.545 57.438 55.803 0.150 0.000 0.844 237 Q CB -0.018 28.785 28.738 0.109 0.000 0.898 237 Q HN 0.252 nan 8.270 nan 0.000 0.426 238 Q N -0.590 119.332 119.800 0.204 0.000 2.119 238 Q HA -0.032 4.306 4.340 -0.002 0.000 0.201 238 Q C 1.982 177.959 176.000 -0.038 0.000 0.972 238 Q CA 1.501 57.422 55.803 0.197 0.000 0.847 238 Q CB -0.484 28.480 28.738 0.377 0.000 0.903 238 Q HN 0.509 nan 8.270 nan 0.000 0.433 239 A N -0.374 122.431 122.820 -0.025 0.000 1.930 239 A HA -0.180 4.139 4.320 -0.002 0.000 0.217 239 A C 1.861 179.283 177.584 -0.271 0.000 1.175 239 A CA 1.123 52.917 52.037 -0.405 0.000 0.627 239 A CB -0.991 18.018 19.000 0.015 0.000 0.815 239 A HN 0.481 nan 8.150 nan 0.000 0.443 240 W N 0.830 122.028 121.300 -0.169 0.000 2.333 240 W HA -0.201 4.457 4.660 -0.002 0.000 0.316 240 W C 2.047 178.474 176.519 -0.153 0.000 1.215 240 W CA 2.108 59.381 57.345 -0.121 0.000 1.278 240 W CB -0.281 29.149 29.460 -0.050 0.000 1.154 240 W HN 0.474 nan 8.180 nan 0.000 0.486 241 E N -0.903 119.301 120.200 0.006 0.000 2.265 241 E HA -0.185 4.164 4.350 -0.002 0.000 0.196 241 E C 1.194 177.623 176.600 -0.286 0.000 0.996 241 E CA 0.951 57.281 56.400 -0.117 0.000 0.832 241 E CB -0.272 29.437 29.700 0.015 0.000 0.756 241 E HN 0.303 nan 8.360 nan 0.000 0.491 242 N N 0.554 118.980 118.700 -0.455 0.000 2.234 242 N HA 0.011 4.750 4.740 -0.002 0.000 0.227 242 N C -0.355 174.802 175.510 -0.588 0.000 1.151 242 N CA -0.013 52.697 53.050 -0.567 0.000 0.865 242 N CB 0.690 38.607 38.487 -0.950 0.000 1.066 242 N HN 0.036 nan 8.380 nan 0.000 0.515 243 N N 1.727 120.131 118.700 -0.493 0.000 2.735 243 N HA -0.201 4.538 4.740 -0.002 0.000 0.248 243 N C -1.200 174.115 175.510 -0.324 0.000 1.083 243 N CA 0.525 53.346 53.050 -0.383 0.000 0.703 243 N CB -0.898 37.410 38.487 -0.299 0.000 1.005 243 N HN 0.266 nan 8.380 nan 0.000 0.550 244 D N -0.516 119.664 120.400 -0.366 0.000 2.443 244 D HA 0.270 4.909 4.640 -0.002 0.000 0.221 244 D C 1.217 177.609 176.300 0.153 0.000 1.097 244 D CA 0.289 54.251 54.000 -0.063 0.000 0.865 244 D CB 0.455 41.132 40.800 -0.205 0.000 1.034 244 D HN 0.355 nan 8.370 nan 0.000 0.511 245 T N 1.001 115.815 114.554 0.434 0.000 3.065 245 T HA -0.059 4.290 4.350 -0.002 0.000 0.252 245 T C 1.734 176.470 174.700 0.059 0.000 1.099 245 T CA -0.117 62.156 62.100 0.289 0.000 1.063 245 T CB 0.156 69.260 68.868 0.394 0.000 0.948 245 T HN 0.253 nan 8.240 nan 0.000 0.506 246 L N 0.832 121.934 121.223 -0.202 0.000 2.044 246 L HA 0.323 4.662 4.340 -0.002 0.000 0.205 246 L C 2.160 178.877 176.870 -0.255 0.000 1.075 246 L CA 1.282 55.761 54.840 -0.602 0.000 0.747 246 L CB -1.178 40.414 42.059 -0.778 0.000 0.903 246 L HN 0.257 nan 8.230 nan 0.000 0.435 247 L N 0.432 121.617 121.223 -0.064 0.000 2.042 247 L HA -0.079 4.260 4.340 -0.002 0.000 0.210 247 L C -0.573 176.316 176.870 0.031 0.000 1.076 247 L CA 2.040 56.891 54.840 0.018 0.000 0.749 247 L CB -1.795 40.329 42.059 0.108 0.000 0.893 247 L HN 0.187 nan 8.230 nan 0.000 0.432 248 P HA -0.154 nan 4.420 nan 0.000 0.217 248 P C 2.148 179.440 177.300 -0.015 0.000 1.150 248 P CA 1.410 64.537 63.100 0.046 0.000 0.832 248 P CB -0.014 31.741 31.700 0.091 0.000 0.787 249 L N -1.489 119.697 121.223 -0.063 0.000 2.012 249 L HA -0.195 4.144 4.340 -0.002 0.000 0.210 249 L C 2.383 179.169 176.870 -0.140 0.000 1.073 249 L CA 1.175 55.952 54.840 -0.105 0.000 0.748 249 L CB -1.145 40.781 42.059 -0.222 0.000 0.891 249 L HN 0.010 nan 8.230 nan 0.000 0.431 250 L N 0.187 121.309 121.223 -0.169 0.000 2.012 250 L HA -0.225 4.114 4.340 -0.002 0.000 0.210 250 L C 2.313 179.087 176.870 -0.160 0.000 1.073 250 L CA 1.852 56.587 54.840 -0.175 0.000 0.748 250 L CB -0.451 41.577 42.059 -0.051 0.000 0.891 250 L HN 0.113 nan 8.230 nan 0.000 0.431 251 I N -0.722 119.784 120.570 -0.108 0.000 2.394 251 I HA -0.234 3.935 4.170 -0.002 0.000 0.251 251 I C 1.971 177.914 176.117 -0.290 0.000 1.136 251 I CA 0.996 62.164 61.300 -0.220 0.000 1.425 251 I CB -0.556 37.418 38.000 -0.044 0.000 1.079 251 I HN 0.287 nan 8.210 nan 0.000 0.425 252 D N 0.333 120.641 120.400 -0.154 0.000 2.123 252 D HA -0.184 4.455 4.640 -0.002 0.000 0.196 252 D C 2.309 178.536 176.300 -0.122 0.000 0.992 252 D CA 1.453 55.380 54.000 -0.121 0.000 0.833 252 D CB -0.060 40.710 40.800 -0.050 0.000 0.954 252 D HN 0.144 nan 8.370 nan 0.000 0.455 253 S N -0.136 115.509 115.700 -0.091 0.000 2.368 253 S HA -0.162 4.307 4.470 -0.002 0.000 0.224 253 S C 1.851 176.393 174.600 -0.096 0.000 1.029 253 S CA 1.158 59.333 58.200 -0.042 0.000 0.988 253 S CB -0.011 63.197 63.200 0.014 0.000 0.838 253 S HN 0.242 nan 8.310 nan 0.000 0.462 254 Q N 0.326 119.966 119.800 -0.266 0.000 2.079 254 Q HA 0.018 4.357 4.340 -0.002 0.000 0.200 254 Q C 2.247 177.920 176.000 -0.544 0.000 0.974 254 Q CA 1.363 56.865 55.803 -0.502 0.000 0.840 254 Q CB -0.312 27.735 28.738 -1.151 0.000 0.898 254 Q HN 0.504 nan 8.270 nan 0.000 0.430 255 L N 0.706 121.578 121.223 -0.584 0.000 2.187 255 L HA -0.238 4.101 4.340 -0.002 0.000 0.213 255 L C 2.152 178.931 176.870 -0.151 0.000 1.100 255 L CA 1.229 55.852 54.840 -0.362 0.000 0.765 255 L CB -0.304 41.591 42.059 -0.273 0.000 0.904 255 L HN 0.188 nan 8.230 nan 0.000 0.437 256 K N -0.229 120.108 120.400 -0.105 0.000 2.057 256 K HA -0.164 4.155 4.320 -0.002 0.000 0.207 256 K C 1.697 178.280 176.600 -0.028 0.000 1.049 256 K CA 1.445 57.704 56.287 -0.047 0.000 0.931 256 K CB -0.153 32.329 32.500 -0.031 0.000 0.714 256 K HN 0.265 nan 8.250 nan 0.000 0.440 257 D N 0.870 121.279 120.400 0.015 0.000 2.104 257 D HA -0.166 4.473 4.640 -0.002 0.000 0.194 257 D C 1.884 177.950 176.300 -0.390 0.000 0.994 257 D CA 1.512 55.492 54.000 -0.032 0.000 0.830 257 D CB -0.278 40.708 40.800 0.309 0.000 0.959 257 D HN 0.220 nan 8.370 nan 0.000 0.452 258 A N 1.276 124.047 122.820 -0.081 0.000 1.933 258 A HA -0.174 4.145 4.320 -0.002 0.000 0.218 258 A C 2.001 179.573 177.584 -0.020 0.000 1.175 258 A CA 1.289 53.323 52.037 -0.004 0.000 0.628 258 A CB -0.257 18.863 19.000 0.200 0.000 0.814 258 A HN 0.027 nan 8.150 nan 0.000 0.444 259 E N -0.246 119.942 120.200 -0.020 0.000 2.106 259 E HA -0.178 4.170 4.350 -0.002 0.000 0.192 259 E C 2.055 178.686 176.600 0.051 0.000 0.984 259 E CA 1.208 57.621 56.400 0.021 0.000 0.806 259 E CB -0.432 29.274 29.700 0.011 0.000 0.750 259 E HN 0.744 nan 8.360 nan 0.000 0.458 260 R N 0.364 120.885 120.500 0.035 0.000 2.075 260 R HA -0.110 4.229 4.340 -0.002 0.000 0.232 260 R C 2.156 178.653 176.300 0.329 0.000 1.126 260 R CA 1.379 57.574 56.100 0.158 0.000 0.963 260 R CB -0.235 30.163 30.300 0.163 0.000 0.858 260 R HN 0.372 nan 8.270 nan 0.000 0.435 261 H N -0.889 118.336 119.070 0.258 0.000 2.353 261 H HA -0.132 4.423 4.556 -0.002 0.000 0.298 261 H C 2.331 177.541 175.328 -0.196 0.000 1.103 261 H CA 1.325 57.467 56.048 0.156 0.000 1.293 261 H CB -0.072 29.791 29.762 0.168 0.000 1.372 261 H HN 0.273 nan 8.280 nan 0.000 0.501 262 S N 0.756 116.493 115.700 0.063 0.000 2.399 262 S HA -0.132 4.337 4.470 -0.002 0.000 0.231 262 S C 2.065 176.667 174.600 0.003 0.000 1.022 262 S CA 0.857 59.044 58.200 -0.021 0.000 0.983 262 S CB 0.004 63.223 63.200 0.031 0.000 0.803 262 S HN 0.333 nan 8.310 nan 0.000 0.480 263 R N 0.363 120.920 120.500 0.094 0.000 2.073 263 R HA -0.009 4.330 4.340 -0.002 0.000 0.229 263 R C 2.478 178.934 176.300 0.260 0.000 1.120 263 R CA 1.516 57.710 56.100 0.158 0.000 0.967 263 R CB -0.528 29.874 30.300 0.171 0.000 0.862 263 R HN 0.808 nan 8.270 nan 0.000 0.436 264 W N 0.802 122.254 121.300 0.253 0.000 2.436 264 W HA 0.061 4.720 4.660 -0.001 0.000 0.284 264 W C 1.277 178.028 176.519 0.385 0.000 1.225 264 W CA 0.330 57.884 57.345 0.348 0.000 1.271 264 W CB -0.788 28.894 29.460 0.371 0.000 1.114 264 W HN -0.103 nan 8.180 nan 0.000 0.559 265 S N 1.821 117.319 115.700 -0.336 0.000 2.359 265 S HA -0.218 4.251 4.470 -0.002 0.000 0.223 265 S C 1.945 176.639 174.600 0.157 0.000 1.039 265 S CA 1.989 60.040 58.200 -0.248 0.000 1.042 265 S CB -0.354 62.603 63.200 -0.405 0.000 0.915 265 S HN 0.105 nan 8.310 nan 0.000 0.439 266 K N 1.793 122.266 120.400 0.122 0.000 2.009 266 K HA 0.044 4.363 4.320 -0.002 0.000 0.210 266 K C 2.336 179.095 176.600 0.266 0.000 1.049 266 K CA 1.444 57.835 56.287 0.174 0.000 0.929 266 K CB -1.086 31.493 32.500 0.131 0.000 0.714 266 K HN 0.376 nan 8.250 nan 0.000 0.440 267 A N 1.120 124.142 122.820 0.337 0.000 1.978 267 A HA -0.147 4.172 4.320 -0.002 0.000 0.220 267 A C 2.184 180.116 177.584 0.580 0.000 1.170 267 A CA 1.320 53.619 52.037 0.437 0.000 0.636 267 A CB -0.429 18.846 19.000 0.459 0.000 0.810 267 A HN 0.243 nan 8.150 nan 0.000 0.448 268 L N -0.451 121.077 121.223 0.509 0.000 2.131 268 L HA -0.011 4.328 4.340 -0.002 0.000 0.206 268 L C 2.300 179.379 176.870 0.348 0.000 1.087 268 L CA 1.510 56.498 54.840 0.248 0.000 0.767 268 L CB -0.454 41.425 42.059 -0.299 0.000 0.917 268 L HN 0.116 nan 8.230 nan 0.000 0.441 269 V N 0.426 120.558 119.914 0.363 0.000 2.250 269 V HA -0.405 3.714 4.120 -0.002 0.000 0.250 269 V C 2.668 178.955 176.094 0.321 0.000 1.060 269 V CA 2.410 64.920 62.300 0.350 0.000 1.030 269 V CB -0.875 31.122 31.823 0.290 0.000 0.643 269 V HN 0.566 nan 8.190 nan 0.000 0.445 270 K N -0.707 119.877 120.400 0.306 0.000 2.103 270 K HA -0.294 4.025 4.320 -0.002 0.000 0.207 270 K C 2.206 178.993 176.600 0.312 0.000 1.048 270 K CA 2.204 58.654 56.287 0.270 0.000 0.930 270 K CB -0.271 32.379 32.500 0.250 0.000 0.716 270 K HN 0.702 nan 8.250 nan 0.000 0.444 271 H N -0.366 118.878 119.070 0.289 0.000 2.333 271 H HA 0.049 4.604 4.556 -0.002 0.000 0.302 271 H C 1.676 177.169 175.328 0.276 0.000 1.075 271 H CA 1.908 58.118 56.048 0.270 0.000 1.348 271 H CB -0.184 29.773 29.762 0.324 0.000 1.393 271 H HN 0.299 nan 8.280 nan 0.000 0.509 272 A N 0.789 123.830 122.820 0.369 0.000 1.940 272 A HA -0.113 4.206 4.320 -0.002 0.000 0.219 272 A C 2.386 180.088 177.584 0.197 0.000 1.176 272 A CA 1.505 53.734 52.037 0.320 0.000 0.631 272 A CB -0.902 18.422 19.000 0.540 0.000 0.814 272 A HN 0.507 nan 8.150 nan 0.000 0.446 273 L N -0.486 120.853 121.223 0.194 0.000 2.456 273 L HA -0.170 4.169 4.340 -0.002 0.000 0.224 273 L C 2.254 179.160 176.870 0.061 0.000 1.148 273 L CA 0.898 55.818 54.840 0.134 0.000 0.825 273 L CB -0.649 41.500 42.059 0.149 0.000 0.937 273 L HN 0.514 nan 8.230 nan 0.000 0.450 274 E N 0.171 120.395 120.200 0.039 0.000 2.130 274 E HA -0.217 4.132 4.350 -0.002 0.000 0.196 274 E C 0.855 177.383 176.600 -0.120 0.000 0.998 274 E CA 0.797 57.174 56.400 -0.039 0.000 0.806 274 E CB -0.171 29.497 29.700 -0.054 0.000 0.738 274 E HN 0.311 nan 8.360 nan 0.000 0.459 275 N N 0.742 119.349 118.700 -0.154 0.000 2.420 275 N HA 0.026 4.765 4.740 -0.002 0.000 0.249 275 N C -2.029 173.457 175.510 -0.040 0.000 1.033 275 N CA -2.124 50.838 53.050 -0.147 0.000 0.944 275 N CB 1.155 39.508 38.487 -0.223 0.000 1.113 275 N HN -0.224 nan 8.380 nan 0.000 0.502 276 P HA -0.063 nan 4.420 nan 0.000 0.222 276 P C 0.200 177.520 177.300 0.033 0.000 1.147 276 P CA 0.929 64.036 63.100 0.011 0.000 0.790 276 P CB 0.431 32.127 31.700 -0.007 0.000 0.780 277 D N -0.546 119.856 120.400 0.003 0.000 2.218 277 D HA -0.113 4.526 4.640 -0.002 0.000 0.204 277 D C 1.497 177.798 176.300 0.001 0.000 0.976 277 D CA 0.773 54.772 54.000 -0.001 0.000 0.853 277 D CB -0.747 40.042 40.800 -0.018 0.000 0.939 277 D HN 0.146 nan 8.370 nan 0.000 0.481 278 N N 0.260 118.978 118.700 0.030 0.000 2.453 278 N HA -0.143 4.596 4.740 -0.002 0.000 0.183 278 N C 1.576 177.108 175.510 0.037 0.000 1.041 278 N CA 0.489 53.566 53.050 0.045 0.000 0.900 278 N CB -0.291 38.274 38.487 0.130 0.000 0.961 278 N HN 0.419 nan 8.380 nan 0.000 0.443 279 H N 0.984 120.056 119.070 0.003 0.000 2.321 279 H HA 0.055 4.610 4.556 -0.002 0.000 0.300 279 H C 1.847 177.160 175.328 -0.025 0.000 1.087 279 H CA 2.069 58.122 56.048 0.008 0.000 1.319 279 H CB -0.210 29.557 29.762 0.009 0.000 1.379 279 H HN 0.158 nan 8.280 nan 0.000 0.501 280 A N 0.063 122.760 122.820 -0.205 0.000 1.902 280 A HA -0.099 4.220 4.320 -0.002 0.000 0.217 280 A C 2.720 180.119 177.584 -0.308 0.000 1.181 280 A CA 1.675 53.558 52.037 -0.256 0.000 0.623 280 A CB -0.931 17.997 19.000 -0.120 0.000 0.818 280 A HN 0.337 nan 8.150 nan 0.000 0.443 281 V N 0.146 119.872 119.914 -0.313 0.000 2.295 281 V HA -0.285 3.834 4.120 -0.002 0.000 0.246 281 V C 2.426 178.189 176.094 -0.552 0.000 1.049 281 V CA 2.162 64.135 62.300 -0.546 0.000 1.024 281 V CB -0.748 30.756 31.823 -0.533 0.000 0.648 281 V HN 0.570 nan 8.190 nan 0.000 0.447 282 I N -0.455 119.970 120.570 -0.242 0.000 2.179 282 I HA -0.195 3.973 4.170 -0.002 0.000 0.242 282 I C 2.685 178.773 176.117 -0.048 0.000 1.088 282 I CA 1.450 62.738 61.300 -0.020 0.000 1.357 282 I CB -0.403 37.643 38.000 0.076 0.000 1.051 282 I HN 0.255 nan 8.210 nan 0.000 0.409 283 E N 0.865 120.948 120.200 -0.196 0.000 2.106 283 E HA -0.130 4.219 4.350 -0.002 0.000 0.192 283 E C 2.235 178.778 176.600 -0.095 0.000 0.984 283 E CA 1.173 57.481 56.400 -0.153 0.000 0.806 283 E CB -0.557 28.972 29.700 -0.285 0.000 0.750 283 E HN 0.533 nan 8.360 nan 0.000 0.458 284 G N 0.892 109.588 108.800 -0.174 0.000 2.553 284 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.218 284 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.218 284 G C 1.299 176.216 174.900 0.028 0.000 1.195 284 G CA 0.988 46.003 45.100 -0.142 0.000 0.779 284 G HN 0.256 nan 8.290 nan 0.000 0.577 285 W N 0.885 122.204 121.300 0.031 0.000 2.338 285 W HA 0.025 4.684 4.660 -0.002 0.000 0.304 285 W C 2.666 179.282 176.519 0.160 0.000 1.212 285 W CA 0.449 57.867 57.345 0.122 0.000 1.264 285 W CB -1.071 28.435 29.460 0.076 0.000 1.142 285 W HN 0.207 nan 8.180 nan 0.000 0.512 286 I N -0.097 120.640 120.570 0.280 0.000 2.226 286 I HA -0.259 3.910 4.170 -0.002 0.000 0.245 286 I C 2.446 178.654 176.117 0.152 0.000 1.100 286 I CA 1.300 62.710 61.300 0.183 0.000 1.374 286 I CB -0.524 37.534 38.000 0.096 0.000 1.057 286 I HN -0.158 nan 8.210 nan 0.000 0.413 287 E N 1.015 121.277 120.200 0.103 0.000 2.106 287 E HA -0.236 4.113 4.350 -0.002 0.000 0.192 287 E C 2.047 178.677 176.600 0.051 0.000 0.984 287 E CA 1.048 57.484 56.400 0.059 0.000 0.806 287 E CB -0.194 29.520 29.700 0.022 0.000 0.750 287 E HN 0.408 nan 8.360 nan 0.000 0.458 288 K N -0.675 119.772 120.400 0.078 0.000 2.057 288 K HA -0.169 4.150 4.320 -0.002 0.000 0.207 288 K C 1.755 178.268 176.600 -0.146 0.000 1.049 288 K CA 1.443 57.708 56.287 -0.037 0.000 0.931 288 K CB -0.167 32.330 32.500 -0.006 0.000 0.714 288 K HN 0.093 nan 8.250 nan 0.000 0.440 289 W N 0.463 121.776 121.300 0.022 0.000 2.812 289 W HA 0.233 4.892 4.660 -0.002 0.000 0.263 289 W C 2.261 178.774 176.519 -0.010 0.000 1.284 289 W CA -0.150 57.190 57.345 -0.009 0.000 1.430 289 W CB 0.194 29.635 29.460 -0.032 0.000 1.088 289 W HN 0.050 nan 8.180 nan 0.000 0.623 290 R N 0.728 121.328 120.500 0.166 0.000 2.081 290 R HA -0.147 4.192 4.340 -0.002 0.000 0.235 290 R C -0.576 175.764 176.300 0.066 0.000 1.131 290 R CA 1.772 57.937 56.100 0.108 0.000 0.960 290 R CB -1.404 28.942 30.300 0.076 0.000 0.856 290 R HN 0.008 nan 8.270 nan 0.000 0.436 291 P HA -0.186 nan 4.420 nan 0.000 0.216 291 P C 1.271 178.578 177.300 0.013 0.000 1.150 291 P CA 1.267 64.371 63.100 0.008 0.000 0.837 291 P CB -0.054 31.633 31.700 -0.023 0.000 0.786 292 L N -0.867 120.367 121.223 0.019 0.000 2.046 292 L HA -0.154 4.185 4.340 -0.002 0.000 0.208 292 L C 2.599 179.514 176.870 0.075 0.000 1.077 292 L CA 1.575 56.438 54.840 0.038 0.000 0.747 292 L CB -0.943 41.148 42.059 0.053 0.000 0.896 292 L HN -0.059 nan 8.230 nan 0.000 0.432 293 A N -0.213 122.671 122.820 0.106 0.000 1.877 293 A HA -0.261 4.058 4.320 -0.002 0.000 0.216 293 A C 1.895 179.512 177.584 0.055 0.000 1.186 293 A CA 2.073 54.162 52.037 0.087 0.000 0.620 293 A CB -0.649 18.405 19.000 0.091 0.000 0.822 293 A HN 0.383 nan 8.150 nan 0.000 0.443 294 D N -0.609 119.819 120.400 0.046 0.000 2.104 294 D HA -0.156 4.483 4.640 -0.002 0.000 0.194 294 D C 2.140 178.454 176.300 0.024 0.000 0.994 294 D CA 1.321 55.340 54.000 0.032 0.000 0.830 294 D CB -0.379 40.437 40.800 0.025 0.000 0.959 294 D HN 0.424 nan 8.370 nan 0.000 0.452 295 R N 0.358 120.869 120.500 0.019 0.000 2.091 295 R HA -0.086 4.252 4.340 -0.002 0.000 0.238 295 R C 2.280 178.588 176.300 0.012 0.000 1.136 295 R CA 1.319 57.423 56.100 0.008 0.000 0.959 295 R CB -0.241 30.058 30.300 -0.001 0.000 0.856 295 R HN 0.127 nan 8.270 nan 0.000 0.437 296 A N 0.875 123.710 122.820 0.025 0.000 1.877 296 A HA -0.161 4.157 4.320 -0.002 0.000 0.216 296 A C 2.335 179.939 177.584 0.033 0.000 1.186 296 A CA 1.812 53.866 52.037 0.028 0.000 0.620 296 A CB -0.769 18.260 19.000 0.047 0.000 0.822 296 A HN 0.442 nan 8.150 nan 0.000 0.443 297 A N -0.271 122.570 122.820 0.034 0.000 1.865 297 A HA -0.208 4.111 4.320 -0.002 0.000 0.217 297 A C 1.916 179.538 177.584 0.063 0.000 1.191 297 A CA 1.836 53.903 52.037 0.049 0.000 0.623 297 A CB -0.695 18.328 19.000 0.039 0.000 0.826 297 A HN 0.626 nan 8.150 nan 0.000 0.444 298 E N -0.383 119.837 120.200 0.032 0.000 2.070 298 E HA -0.174 4.175 4.350 -0.002 0.000 0.197 298 E C 2.292 178.889 176.600 -0.005 0.000 1.004 298 E CA 1.246 57.655 56.400 0.015 0.000 0.805 298 E CB -0.317 29.385 29.700 0.004 0.000 0.744 298 E HN 0.625 nan 8.360 nan 0.000 0.451 299 A N 0.320 123.133 122.820 -0.011 0.000 1.933 299 A HA -0.204 4.115 4.320 -0.002 0.000 0.218 299 A C 2.013 179.544 177.584 -0.089 0.000 1.175 299 A CA 1.331 53.339 52.037 -0.048 0.000 0.628 299 A CB -0.665 18.307 19.000 -0.047 0.000 0.814 299 A HN 0.422 nan 8.150 nan 0.000 0.444 300 Y N 0.244 120.433 120.300 -0.186 0.000 2.163 300 Y HA -0.085 4.464 4.550 -0.002 0.000 0.288 300 Y C 1.940 177.723 175.900 -0.194 0.000 1.136 300 Y CA 1.740 59.672 58.100 -0.280 0.000 1.147 300 Y CB -0.246 38.044 38.460 -0.284 0.000 0.987 300 Y HN 0.199 nan 8.280 nan 0.000 0.509 301 L N -0.515 120.691 121.223 -0.028 0.000 2.083 301 L HA -0.215 4.124 4.340 -0.002 0.000 0.209 301 L C 2.809 179.597 176.870 -0.136 0.000 1.083 301 L CA 1.681 56.487 54.840 -0.056 0.000 0.752 301 L CB -0.705 41.378 42.059 0.040 0.000 0.899 301 L HN 0.341 nan 8.230 nan 0.000 0.433 302 S N -0.287 115.340 115.700 -0.121 0.000 2.406 302 S HA -0.229 4.240 4.470 -0.002 0.000 0.228 302 S C 2.062 176.569 174.600 -0.155 0.000 1.020 302 S CA 1.104 59.239 58.200 -0.107 0.000 0.965 302 S CB -0.178 62.977 63.200 -0.075 0.000 0.798 302 S HN 0.420 nan 8.310 nan 0.000 0.488 303 M N 0.455 119.907 119.600 -0.247 0.000 2.099 303 M HA -0.007 4.472 4.480 -0.002 0.000 0.262 303 M C 2.096 178.221 176.300 -0.292 0.000 1.067 303 M CA 1.594 56.725 55.300 -0.281 0.000 1.124 303 M CB -0.342 32.020 32.600 -0.397 0.000 1.353 303 M HN 0.462 nan 8.290 nan 0.000 0.410 304 L N 0.236 121.202 121.223 -0.429 0.000 2.042 304 L HA -0.158 4.181 4.340 -0.002 0.000 0.210 304 L C 2.265 179.065 176.870 -0.117 0.000 1.076 304 L CA 2.087 56.742 54.840 -0.309 0.000 0.749 304 L CB -0.896 40.943 42.059 -0.366 0.000 0.893 304 L HN 0.333 nan 8.230 nan 0.000 0.432 305 S N -0.621 115.022 115.700 -0.094 0.000 2.356 305 S HA -0.147 4.322 4.470 -0.002 0.000 0.223 305 S C 1.073 175.657 174.600 -0.027 0.000 1.032 305 S CA 0.863 59.044 58.200 -0.032 0.000 1.005 305 S CB -0.565 62.618 63.200 -0.028 0.000 0.867 305 S HN 0.713 nan 8.310 nan 0.000 0.449 306 S N 1.999 117.666 115.700 -0.054 0.000 3.332 306 S HA 0.092 4.561 4.470 -0.002 0.000 0.395 306 S C -0.060 174.530 174.600 -0.016 0.000 1.180 306 S CA 0.490 58.666 58.200 -0.040 0.000 0.985 306 S CB -0.689 62.477 63.200 -0.057 0.000 0.694 306 S HN 0.467 nan 8.310 nan 0.000 0.502 307 D N 0.000 120.396 120.400 -0.007 0.000 6.856 307 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 307 D CA 0.000 54.003 54.000 0.006 0.000 0.868 307 D CB 0.000 40.805 40.800 0.008 0.000 0.688 307 D HN 0.000 nan 8.370 nan 0.000 0.683