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 1wam_1_A DATA FIRST_RESID 3 DATA SEQUENCE SKKILIVGAG FSGAVIGRQL AEKGHQVHII DQRDHIGGNS YDARDSETNV DATA SEQUENCE MVHVYGPHIF HTDNETVWNY VNKHAEMMPY VNRVKATVNG QVFSLPINLH DATA SEQUENCE TINQFFSKTC SPDEARALIA EKGDXXXXDP QTFEEEALRF IGKELYEAFF DATA SEQUENCE KGYTIKQWGM QPSELPASIL KRLPVRFNYD DNYFNHKFQG MPKCGYTQMI DATA SEQUENCE KSILNHENIK VDLQREFIVE ERTHYDHVFY SGPLDAFYGY QYGRLGYRTL DATA SEQUENCE DFKKFTYQGQ YQGCAVMNYC SVDVPYTRIT EHKYFSPWEQ HDGSVCYKEY DATA SEQUENCE SRACEENDIP YYPIRQMGEM ALLEKYLSLA ENETNITFVG RLGTYRYLDM DATA SEQUENCE DVTIAEALKT AEVYLNSLTE NQPMPVFTVS V 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.778 174.600 0.296 0.000 1.055 3 S CA 0.000 58.329 58.200 0.215 0.000 1.107 3 S CB 0.000 63.260 63.200 0.100 0.000 0.593 4 K N 2.572 123.268 120.400 0.492 0.000 2.118 4 K HA 0.436 4.760 4.320 0.008 0.000 0.264 4 K C -0.421 176.333 176.600 0.257 0.000 1.000 4 K CA -0.619 55.827 56.287 0.264 0.000 0.929 4 K CB 0.903 33.489 32.500 0.143 0.000 1.021 4 K HN 0.424 nan 8.250 nan 0.000 0.463 5 K N 2.223 122.758 120.400 0.226 0.000 2.281 5 K HA 0.345 4.670 4.320 0.008 0.000 0.272 5 K C -0.395 176.442 176.600 0.396 0.000 1.048 5 K CA -0.208 56.249 56.287 0.284 0.000 0.898 5 K CB 0.552 33.169 32.500 0.195 0.000 1.128 5 K HN 0.327 nan 8.250 nan 0.000 0.460 6 I N 4.239 125.019 120.570 0.350 0.000 2.404 6 I HA 0.301 4.475 4.170 0.008 0.000 0.293 6 I C -0.616 175.492 176.117 -0.015 0.000 0.992 6 I CA -1.104 60.307 61.300 0.185 0.000 1.149 6 I CB 1.191 39.291 38.000 0.167 0.000 1.315 6 I HN 0.412 nan 8.210 nan 0.000 0.446 7 L N 7.737 128.706 121.223 -0.424 0.000 2.282 7 L HA 0.551 4.896 4.340 0.008 0.000 0.288 7 L C -0.472 176.226 176.870 -0.287 0.000 1.033 7 L CA -0.017 54.437 54.840 -0.644 0.000 0.807 7 L CB 0.769 42.179 42.059 -1.082 0.000 1.209 7 L HN 0.321 nan 8.230 nan 0.000 0.423 8 I N 5.962 126.406 120.570 -0.210 0.000 2.378 8 I HA 0.306 4.481 4.170 0.008 0.000 0.291 8 I C -0.625 175.350 176.117 -0.237 0.000 0.992 8 I CA -0.950 60.262 61.300 -0.146 0.000 1.154 8 I CB 1.768 39.714 38.000 -0.090 0.000 1.315 8 I HN 0.216 nan 8.210 nan 0.000 0.448 9 V N 5.199 124.937 119.914 -0.293 0.000 2.320 9 V HA 0.706 4.830 4.120 0.008 0.000 0.265 9 V C 0.525 176.390 176.094 -0.382 0.000 1.048 9 V CA -0.273 61.791 62.300 -0.393 0.000 0.865 9 V CB 0.254 31.671 31.823 -0.677 0.000 1.043 9 V HN 1.098 nan 8.190 nan 0.000 0.474 10 G N 3.895 112.527 108.800 -0.279 0.000 3.101 10 G HA2 0.333 4.298 3.960 0.008 0.000 0.672 10 G HA3 0.333 4.298 3.960 0.008 0.000 0.672 10 G C -0.196 174.593 174.900 -0.186 0.000 1.331 10 G CA -0.278 44.679 45.100 -0.238 0.000 0.925 10 G HN 1.201 nan 8.290 nan 0.000 0.596 11 A N 1.309 124.023 122.820 -0.177 0.000 2.610 11 A HA 0.759 5.084 4.320 0.008 0.000 0.286 11 A C 1.440 178.924 177.584 -0.167 0.000 1.306 11 A CA 1.176 53.122 52.037 -0.152 0.000 0.942 11 A CB -0.189 18.732 19.000 -0.131 0.000 1.112 11 A HN 2.067 nan 8.150 nan 0.000 0.527 12 G N -1.414 107.284 108.800 -0.170 0.000 2.553 12 G HA2 0.382 4.347 3.960 0.008 0.000 0.278 12 G HA3 0.382 4.347 3.960 0.008 0.000 0.278 12 G C 0.611 175.413 174.900 -0.163 0.000 1.349 12 G CA -0.481 44.511 45.100 -0.179 0.000 1.037 12 G HN 0.185 nan 8.290 nan 0.000 0.508 13 F N -0.179 119.735 119.950 -0.060 0.000 2.065 13 F HA -0.181 4.350 4.527 0.007 0.000 0.298 13 F C 3.269 179.024 175.800 -0.075 0.000 1.112 13 F CA 1.969 59.940 58.000 -0.048 0.000 1.212 13 F CB -0.272 38.717 39.000 -0.020 0.000 0.975 13 F HN 0.311 nan 8.300 nan 0.000 0.476 14 S N -0.055 115.702 115.700 0.094 0.000 2.369 14 S HA -0.256 4.219 4.470 0.008 0.000 0.225 14 S C 2.336 176.895 174.600 -0.069 0.000 1.043 14 S CA 1.602 59.800 58.200 -0.003 0.000 1.074 14 S CB -1.242 61.950 63.200 -0.013 0.000 0.962 14 S HN 0.556 nan 8.310 nan 0.000 0.433 15 G N 0.739 109.487 108.800 -0.086 0.000 2.404 15 G HA2 0.034 3.999 3.960 0.008 0.000 0.215 15 G HA3 0.034 3.999 3.960 0.008 0.000 0.215 15 G C 1.588 176.421 174.900 -0.111 0.000 1.174 15 G CA 0.927 45.955 45.100 -0.119 0.000 0.780 15 G HN 0.597 nan 8.290 nan 0.000 0.537 16 A N 0.180 122.945 122.820 -0.092 0.000 1.883 16 A HA 0.039 4.364 4.320 0.008 0.000 0.217 16 A C 2.610 180.165 177.584 -0.048 0.000 1.186 16 A CA 2.043 54.033 52.037 -0.078 0.000 0.624 16 A CB -0.692 18.244 19.000 -0.106 0.000 0.822 16 A HN 0.267 nan 8.150 nan 0.000 0.444 17 V N 0.020 119.921 119.914 -0.021 0.000 2.323 17 V HA -0.222 3.902 4.120 0.008 0.000 0.244 17 V C 2.421 178.452 176.094 -0.104 0.000 1.041 17 V CA 1.838 64.123 62.300 -0.025 0.000 1.025 17 V CB -0.734 31.053 31.823 -0.059 0.000 0.656 17 V HN 0.551 nan 8.190 nan 0.000 0.451 18 I N 1.039 121.498 120.570 -0.186 0.000 2.127 18 I HA -0.210 3.964 4.170 0.008 0.000 0.241 18 I C 2.692 178.649 176.117 -0.267 0.000 1.075 18 I CA 1.925 63.027 61.300 -0.330 0.000 1.334 18 I CB -1.081 36.556 38.000 -0.604 0.000 1.040 18 I HN 0.403 nan 8.210 nan 0.000 0.405 19 G N 0.615 109.297 108.800 -0.196 0.000 2.505 19 G HA2 -0.361 3.603 3.960 0.008 0.000 0.220 19 G HA3 -0.361 3.603 3.960 0.008 0.000 0.220 19 G C 1.739 176.590 174.900 -0.080 0.000 1.145 19 G CA 1.282 46.314 45.100 -0.113 0.000 0.761 19 G HN 0.219 nan 8.290 nan 0.000 0.571 20 R N 0.031 120.493 120.500 -0.062 0.000 2.093 20 R HA 0.059 4.404 4.340 0.008 0.000 0.224 20 R C 2.646 178.919 176.300 -0.045 0.000 1.101 20 R CA 1.164 57.234 56.100 -0.049 0.000 0.979 20 R CB -0.513 29.797 30.300 0.016 0.000 0.877 20 R HN 0.273 nan 8.270 nan 0.000 0.441 21 Q N 0.493 120.285 119.800 -0.013 0.000 2.050 21 Q HA -0.123 4.222 4.340 0.008 0.000 0.202 21 Q C 2.197 178.206 176.000 0.015 0.000 0.980 21 Q CA 1.690 57.497 55.803 0.007 0.000 0.840 21 Q CB -0.371 28.360 28.738 -0.013 0.000 0.898 21 Q HN 0.390 nan 8.270 nan 0.000 0.424 22 L N 0.065 121.296 121.223 0.013 0.000 1.994 22 L HA -0.158 4.186 4.340 0.008 0.000 0.208 22 L C 2.527 179.457 176.870 0.100 0.000 1.071 22 L CA 1.167 56.094 54.840 0.145 0.000 0.745 22 L CB -0.891 41.227 42.059 0.099 0.000 0.892 22 L HN 0.132 nan 8.230 nan 0.000 0.431 23 A N 0.006 122.791 122.820 -0.058 0.000 1.948 23 A HA -0.255 4.070 4.320 0.008 0.000 0.220 23 A C 2.133 179.478 177.584 -0.398 0.000 1.177 23 A CA 1.933 53.828 52.037 -0.236 0.000 0.636 23 A CB -0.535 18.222 19.000 -0.405 0.000 0.815 23 A HN 0.503 nan 8.150 nan 0.000 0.449 24 E N -0.659 119.342 120.200 -0.333 0.000 2.274 24 E HA -0.090 4.264 4.350 0.008 0.000 0.194 24 E C 0.827 177.393 176.600 -0.056 0.000 0.996 24 E CA 0.618 56.921 56.400 -0.162 0.000 0.840 24 E CB 0.039 29.709 29.700 -0.051 0.000 0.772 24 E HN 0.333 nan 8.360 nan 0.000 0.491 25 K N -0.299 120.061 120.400 -0.067 0.000 2.469 25 K HA 0.110 4.435 4.320 0.008 0.000 0.201 25 K C 0.818 177.206 176.600 -0.353 0.000 1.028 25 K CA 0.472 56.686 56.287 -0.122 0.000 1.170 25 K CB 0.976 33.466 32.500 -0.016 0.000 0.874 25 K HN 0.240 nan 8.250 nan 0.000 0.507 26 G N 1.650 110.301 108.800 -0.249 0.000 2.157 26 G HA2 -0.209 3.756 3.960 0.008 0.000 0.239 26 G HA3 -0.209 3.756 3.960 0.008 0.000 0.239 26 G C -0.015 174.753 174.900 -0.220 0.000 0.982 26 G CA -0.196 44.785 45.100 -0.199 0.000 0.650 26 G HN 0.408 nan 8.290 nan 0.000 0.527 27 H N 0.380 119.487 119.070 0.062 0.000 2.615 27 H HA 0.409 4.969 4.556 0.008 0.000 0.363 27 H C 0.576 175.958 175.328 0.089 0.000 1.148 27 H CA 0.260 56.364 56.048 0.093 0.000 1.401 27 H CB 0.560 30.401 29.762 0.132 0.000 1.461 27 H HN 0.414 nan 8.280 nan 0.000 0.588 28 Q N 1.476 121.423 119.800 0.244 0.000 2.465 28 Q HA 0.320 4.664 4.340 0.008 0.000 0.237 28 Q C -0.687 175.442 176.000 0.215 0.000 1.051 28 Q CA -0.497 55.418 55.803 0.185 0.000 0.874 28 Q CB 1.136 29.965 28.738 0.152 0.000 1.207 28 Q HN 0.267 nan 8.270 nan 0.000 0.508 29 V N 2.692 122.714 119.914 0.180 0.000 2.406 29 V HA 0.152 4.277 4.120 0.008 0.000 0.272 29 V C -0.189 176.032 176.094 0.211 0.000 1.043 29 V CA -0.551 61.849 62.300 0.168 0.000 0.915 29 V CB 0.714 32.592 31.823 0.092 0.000 0.988 29 V HN 0.719 nan 8.190 nan 0.000 0.466 30 H N 5.816 124.938 119.070 0.086 0.000 2.551 30 H HA 0.569 5.130 4.556 0.008 0.000 0.321 30 H C -1.023 174.298 175.328 -0.011 0.000 1.028 30 H CA -0.904 55.185 56.048 0.069 0.000 1.215 30 H CB 1.109 30.971 29.762 0.168 0.000 1.414 30 H HN 0.569 nan 8.280 nan 0.000 0.480 31 I N 7.972 128.528 120.570 -0.023 0.000 2.339 31 I HA 0.235 4.410 4.170 0.008 0.000 0.290 31 I C 0.170 176.159 176.117 -0.213 0.000 0.994 31 I CA -0.786 60.428 61.300 -0.143 0.000 1.191 31 I CB 1.510 39.468 38.000 -0.070 0.000 1.343 31 I HN 0.483 nan 8.210 nan 0.000 0.458 32 I N 2.478 122.884 120.570 -0.274 0.000 2.693 32 I HA 0.679 4.854 4.170 0.008 0.000 0.303 32 I C -1.209 174.807 176.117 -0.168 0.000 1.025 32 I CA -0.452 60.720 61.300 -0.213 0.000 1.086 32 I CB 2.489 40.359 38.000 -0.216 0.000 1.268 32 I HN 0.449 nan 8.210 nan 0.000 0.440 33 D N 3.737 124.053 120.400 -0.139 0.000 2.990 33 D HA 0.096 4.741 4.640 0.008 0.000 0.227 33 D C 0.368 176.582 176.300 -0.143 0.000 1.249 33 D CA -0.335 53.568 54.000 -0.161 0.000 0.891 33 D CB 2.339 43.025 40.800 -0.190 0.000 1.647 33 D HN 0.872 nan 8.370 nan 0.000 0.530 34 Q N 2.129 121.847 119.800 -0.137 0.000 2.234 34 Q HA -0.073 4.272 4.340 0.008 0.000 0.206 34 Q C 0.324 176.232 176.000 -0.154 0.000 0.980 34 Q CA 0.675 56.409 55.803 -0.114 0.000 0.869 34 Q CB 0.193 28.877 28.738 -0.091 0.000 0.912 34 Q HN 0.207 nan 8.270 nan 0.000 0.436 35 R N 1.933 122.287 120.500 -0.244 0.000 2.707 35 R HA -0.004 4.340 4.340 0.008 0.000 0.270 35 R C 0.466 176.554 176.300 -0.353 0.000 1.083 35 R CA 0.370 56.245 56.100 -0.375 0.000 1.182 35 R CB 0.374 30.271 30.300 -0.671 0.000 1.084 35 R HN 0.320 nan 8.270 nan 0.000 0.528 36 D N 1.264 121.462 120.400 -0.336 0.000 2.323 36 D HA -0.062 4.583 4.640 0.008 0.000 0.239 36 D C -0.315 175.925 176.300 -0.100 0.000 1.129 36 D CA 0.384 54.300 54.000 -0.141 0.000 0.865 36 D CB -0.046 40.750 40.800 -0.007 0.000 0.913 36 D HN 0.600 nan 8.370 nan 0.000 0.517 37 H N -1.405 117.552 119.070 -0.189 0.000 3.064 37 H HA 0.317 4.877 4.556 0.007 0.000 0.352 37 H C 0.161 175.362 175.328 -0.212 0.000 1.260 37 H CA -1.147 54.766 56.048 -0.225 0.000 1.160 37 H CB 0.636 30.106 29.762 -0.486 0.000 1.879 37 H HN -0.000 nan 8.280 nan 0.000 0.544 38 I N -1.249 119.328 120.570 0.012 0.000 3.269 38 I HA 0.521 4.696 4.170 0.008 0.000 0.287 38 I C 1.113 177.278 176.117 0.079 0.000 1.152 38 I CA 0.717 62.010 61.300 -0.012 0.000 1.263 38 I CB 0.601 38.604 38.000 0.005 0.000 1.439 38 I HN 0.977 nan 8.210 nan 0.000 0.637 39 G N 0.955 109.740 108.800 -0.024 0.000 2.339 39 G HA2 0.059 4.023 3.960 0.008 0.000 0.209 39 G HA3 0.059 4.023 3.960 0.008 0.000 0.209 39 G C 0.940 175.773 174.900 -0.112 0.000 1.015 39 G CA 0.118 45.200 45.100 -0.029 0.000 0.635 39 G HN 2.170 nan 8.290 nan 0.000 0.499 40 G N 0.714 109.436 108.800 -0.130 0.000 2.547 40 G HA2 -0.267 3.697 3.960 0.008 0.000 0.271 40 G HA3 -0.267 3.697 3.960 0.008 0.000 0.271 40 G C 0.535 175.250 174.900 -0.309 0.000 1.209 40 G CA 0.878 45.841 45.100 -0.229 0.000 0.959 40 G HN 1.247 nan 8.290 nan 0.000 0.563 41 N N 0.809 119.298 118.700 -0.352 0.000 2.550 41 N HA 0.117 4.861 4.740 0.008 0.000 0.186 41 N C 2.196 177.593 175.510 -0.189 0.000 1.110 41 N CA 1.286 54.110 53.050 -0.377 0.000 0.912 41 N CB 0.020 38.375 38.487 -0.221 0.000 0.968 41 N HN 0.392 nan 8.380 nan 0.000 0.448 42 S N -0.716 114.834 115.700 -0.250 0.000 2.558 42 S HA -0.003 4.472 4.470 0.008 0.000 0.217 42 S C 0.294 174.734 174.600 -0.266 0.000 0.975 42 S CA -0.429 57.444 58.200 -0.545 0.000 0.912 42 S CB -0.242 62.817 63.200 -0.234 0.000 0.776 42 S HN 0.442 nan 8.310 nan 0.000 0.526 43 Y N 4.575 124.817 120.300 -0.095 0.000 2.810 43 Y HA 0.126 4.680 4.550 0.007 0.000 0.332 43 Y C -0.193 175.732 175.900 0.042 0.000 1.243 43 Y CA -0.476 57.650 58.100 0.043 0.000 1.537 43 Y CB 0.078 38.662 38.460 0.207 0.000 1.265 43 Y HN 0.204 nan 8.280 nan 0.000 0.572 44 D N 4.142 124.202 120.400 -0.567 0.000 2.490 44 D HA 0.761 5.405 4.640 0.008 0.000 0.232 44 D C -1.581 174.212 176.300 -0.846 0.000 1.053 44 D CA -0.815 52.874 54.000 -0.517 0.000 0.914 44 D CB 1.714 42.494 40.800 -0.034 0.000 1.431 44 D HN 0.685 nan 8.370 nan 0.000 0.483 45 A N 0.625 123.098 122.820 -0.580 0.000 2.572 45 A HA 0.682 5.007 4.320 0.008 0.000 0.295 45 A C -0.793 176.630 177.584 -0.269 0.000 1.072 45 A CA -1.024 50.759 52.037 -0.423 0.000 0.691 45 A CB 1.458 20.249 19.000 -0.348 0.000 1.291 45 A HN 0.433 nan 8.150 nan 0.000 0.404 46 R N 1.341 121.727 120.500 -0.189 0.000 2.216 46 R HA 0.190 4.534 4.340 0.008 0.000 0.332 46 R C -0.907 175.302 176.300 -0.153 0.000 1.056 46 R CA -0.384 55.614 56.100 -0.169 0.000 0.901 46 R CB 0.707 30.938 30.300 -0.116 0.000 1.039 46 R HN 0.853 nan 8.270 nan 0.000 0.456 47 D N 1.204 121.492 120.400 -0.187 0.000 2.525 47 D HA -0.093 4.551 4.640 0.008 0.000 0.235 47 D C 1.063 177.300 176.300 -0.105 0.000 1.137 47 D CA 0.526 54.437 54.000 -0.149 0.000 0.868 47 D CB 0.962 41.654 40.800 -0.181 0.000 1.180 47 D HN 0.487 nan 8.370 nan 0.000 0.465 48 S N 2.639 118.297 115.700 -0.070 0.000 2.395 48 S HA -0.162 4.313 4.470 0.008 0.000 0.225 48 S C 1.705 176.281 174.600 -0.039 0.000 1.027 48 S CA 0.572 58.744 58.200 -0.046 0.000 0.965 48 S CB -0.241 62.941 63.200 -0.029 0.000 0.812 48 S HN 0.709 nan 8.310 nan 0.000 0.482 49 E N 1.272 121.448 120.200 -0.040 0.000 2.072 49 E HA -0.056 4.299 4.350 0.008 0.000 0.190 49 E C 0.455 177.033 176.600 -0.037 0.000 0.982 49 E CA 0.952 57.334 56.400 -0.031 0.000 0.803 49 E CB 0.012 29.697 29.700 -0.024 0.000 0.755 49 E HN 0.438 nan 8.360 nan 0.000 0.453 50 T N -0.153 114.362 114.554 -0.065 0.000 2.929 50 T HA 0.146 4.501 4.350 0.008 0.000 0.284 50 T C 0.098 174.730 174.700 -0.113 0.000 1.014 50 T CA -0.611 61.440 62.100 -0.082 0.000 1.051 50 T CB 1.185 69.980 68.868 -0.123 0.000 1.028 50 T HN -0.022 nan 8.240 nan 0.000 0.485 51 N N 2.381 121.032 118.700 -0.081 0.000 2.389 51 N HA 0.149 4.894 4.740 0.008 0.000 0.237 51 N C -0.641 174.635 175.510 -0.390 0.000 1.148 51 N CA -0.106 52.885 53.050 -0.098 0.000 0.854 51 N CB -0.252 38.298 38.487 0.106 0.000 1.115 51 N HN 0.273 nan 8.380 nan 0.000 0.492 52 V N 1.852 121.447 119.914 -0.533 0.000 2.461 52 V HA 0.164 4.289 4.120 0.008 0.000 0.275 52 V C 0.688 176.540 176.094 -0.403 0.000 1.047 52 V CA -0.671 61.223 62.300 -0.676 0.000 0.955 52 V CB 0.881 32.373 31.823 -0.550 0.000 0.988 52 V HN 0.299 nan 8.190 nan 0.000 0.471 53 M N 7.367 126.768 119.600 -0.332 0.000 2.513 53 M HA 0.118 4.603 4.480 0.008 0.000 0.341 53 M C -0.506 175.582 176.300 -0.352 0.000 1.689 53 M CA 0.632 55.783 55.300 -0.248 0.000 1.202 53 M CB -0.020 32.502 32.600 -0.130 0.000 1.996 53 M HN 0.409 nan 8.290 nan 0.000 0.458 54 V N 6.628 126.285 119.914 -0.429 0.000 2.407 54 V HA 0.196 4.321 4.120 0.008 0.000 0.278 54 V C -0.023 175.781 176.094 -0.485 0.000 1.037 54 V CA -0.576 61.269 62.300 -0.757 0.000 0.900 54 V CB 0.646 32.003 31.823 -0.776 0.000 0.983 54 V HN 0.685 nan 8.190 nan 0.000 0.459 55 H N 3.241 122.050 119.070 -0.434 0.000 3.004 55 H HA 0.174 4.735 4.556 0.007 0.000 0.267 55 H C 0.815 176.063 175.328 -0.132 0.000 1.165 55 H CA -0.714 55.256 56.048 -0.130 0.000 1.450 55 H CB 1.217 31.029 29.762 0.084 0.000 1.488 55 H HN 0.470 nan 8.280 nan 0.000 0.478 56 V N 3.151 123.032 119.914 -0.055 0.000 2.427 56 V HA -0.259 3.865 4.120 0.008 0.000 0.248 56 V C 0.684 176.576 176.094 -0.336 0.000 1.051 56 V CA 1.567 63.755 62.300 -0.186 0.000 1.048 56 V CB -0.373 31.272 31.823 -0.296 0.000 0.666 56 V HN 0.762 nan 8.190 nan 0.000 0.456 57 Y N 0.429 120.818 120.300 0.149 0.000 2.683 57 Y HA 0.570 5.124 4.550 0.007 0.000 0.297 57 Y C 1.072 177.100 175.900 0.213 0.000 1.147 57 Y CA 0.310 58.556 58.100 0.244 0.000 1.274 57 Y CB 0.129 38.801 38.460 0.353 0.000 1.143 57 Y HN 0.288 nan 8.280 nan 0.000 0.527 58 G N 0.134 108.936 108.800 0.003 0.000 2.555 58 G HA2 -0.133 3.832 3.960 0.008 0.000 0.686 58 G HA3 -0.133 3.832 3.960 0.008 0.000 0.686 58 G C -3.118 172.011 174.900 0.383 0.000 1.275 58 G CA -1.698 43.478 45.100 0.127 0.000 0.871 58 G HN -0.093 nan 8.290 nan 0.000 0.603 59 P HA 0.230 nan 4.420 nan 0.000 0.261 59 P C -0.427 176.904 177.300 0.051 0.000 1.183 59 P CA 0.622 63.819 63.100 0.161 0.000 0.761 59 P CB 0.112 31.964 31.700 0.254 0.000 0.785 60 H N 3.288 122.223 119.070 -0.226 0.000 2.708 60 H HA 0.361 4.921 4.556 0.008 0.000 0.320 60 H C -0.108 175.098 175.328 -0.202 0.000 0.991 60 H CA -0.411 55.475 56.048 -0.269 0.000 1.243 60 H CB 0.428 29.879 29.762 -0.519 0.000 1.446 60 H HN 0.208 nan 8.280 nan 0.000 0.502 61 I N 3.621 124.194 120.570 0.004 0.000 2.354 61 I HA 0.158 4.333 4.170 0.008 0.000 0.292 61 I C -0.113 175.961 176.117 -0.072 0.000 0.989 61 I CA -0.798 60.597 61.300 0.157 0.000 1.188 61 I CB 0.328 38.572 38.000 0.407 0.000 1.342 61 I HN 0.426 nan 8.210 nan 0.000 0.457 62 F N 7.138 127.109 119.950 0.035 0.000 2.404 62 F HA 0.473 5.005 4.527 0.008 0.000 0.345 62 F C -0.085 175.653 175.800 -0.103 0.000 1.110 62 F CA 0.206 58.147 58.000 -0.099 0.000 1.130 62 F CB 0.391 39.521 39.000 0.217 0.000 1.129 62 F HN 0.616 nan 8.300 nan 0.000 0.500 63 H N 1.294 119.985 119.070 -0.632 0.000 3.087 63 H HA 0.580 5.140 4.556 0.007 0.000 0.348 63 H C -1.090 173.821 175.328 -0.694 0.000 1.092 63 H CA -1.168 54.558 56.048 -0.538 0.000 1.285 63 H CB 1.385 30.682 29.762 -0.776 0.000 1.875 63 H HN 0.505 nan 8.280 nan 0.000 0.512 64 T N 0.542 115.043 114.554 -0.088 0.000 2.853 64 T HA 0.235 4.590 4.350 0.008 0.000 0.311 64 T C -0.676 174.213 174.700 0.314 0.000 1.307 64 T CA -0.586 61.565 62.100 0.086 0.000 1.019 64 T CB 1.553 70.481 68.868 0.100 0.000 1.264 64 T HN 0.722 nan 8.240 nan 0.000 0.497 65 D N 1.404 121.990 120.400 0.311 0.000 2.379 65 D HA 0.093 4.737 4.640 0.008 0.000 0.208 65 D C 0.214 176.697 176.300 0.305 0.000 1.065 65 D CA 0.036 54.187 54.000 0.252 0.000 0.848 65 D CB 0.356 41.239 40.800 0.137 0.000 0.949 65 D HN 0.369 nan 8.370 nan 0.000 0.509 66 N N 1.939 120.806 118.700 0.279 0.000 2.401 66 N HA -0.043 4.702 4.740 0.008 0.000 0.255 66 N C 0.857 176.502 175.510 0.225 0.000 1.110 66 N CA 0.184 53.367 53.050 0.222 0.000 0.949 66 N CB 1.274 39.851 38.487 0.151 0.000 1.110 66 N HN 0.026 nan 8.380 nan 0.000 0.490 67 E N 1.918 122.244 120.200 0.209 0.000 2.150 67 E HA -0.112 4.243 4.350 0.008 0.000 0.193 67 E C 0.649 177.287 176.600 0.062 0.000 0.985 67 E CA 1.081 57.509 56.400 0.045 0.000 0.814 67 E CB 0.410 30.200 29.700 0.151 0.000 0.752 67 E HN 0.603 nan 8.360 nan 0.000 0.466 68 T N 0.018 114.633 114.554 0.102 0.000 2.821 68 T HA -0.103 4.252 4.350 0.008 0.000 0.267 68 T C 1.855 176.635 174.700 0.133 0.000 1.046 68 T CA 1.040 63.201 62.100 0.102 0.000 1.139 68 T CB -0.024 68.895 68.868 0.085 0.000 0.871 68 T HN 0.018 nan 8.240 nan 0.000 0.454 69 V N 0.576 120.578 119.914 0.147 0.000 2.358 69 V HA -0.120 4.004 4.120 0.008 0.000 0.246 69 V C 2.035 178.301 176.094 0.287 0.000 1.047 69 V CA 1.211 63.626 62.300 0.191 0.000 1.035 69 V CB -0.628 31.300 31.823 0.175 0.000 0.658 69 V HN 0.669 nan 8.190 nan 0.000 0.452 70 W N 1.281 122.592 121.300 0.020 0.000 2.335 70 W HA -0.251 4.414 4.660 0.007 0.000 0.311 70 W C 2.357 178.811 176.519 -0.109 0.000 1.213 70 W CA 2.039 59.326 57.345 -0.096 0.000 1.274 70 W CB -0.307 28.820 29.460 -0.555 0.000 1.148 70 W HN 0.347 nan 8.180 nan 0.000 0.498 71 N N -0.061 118.609 118.700 -0.050 0.000 2.104 71 N HA -0.248 4.497 4.740 0.008 0.000 0.190 71 N C 1.428 176.868 175.510 -0.117 0.000 1.024 71 N CA 1.853 54.826 53.050 -0.129 0.000 0.853 71 N CB -1.384 37.091 38.487 -0.020 0.000 1.008 71 N HN 0.311 nan 8.380 nan 0.000 0.424 72 Y N 1.739 121.981 120.300 -0.096 0.000 2.145 72 Y HA -0.208 4.347 4.550 0.008 0.000 0.286 72 Y C 2.310 178.192 175.900 -0.030 0.000 1.145 72 Y CA 1.570 59.653 58.100 -0.029 0.000 1.148 72 Y CB -0.224 38.260 38.460 0.039 0.000 0.981 72 Y HN -0.026 nan 8.280 nan 0.000 0.507 73 V N -1.660 118.274 119.914 0.034 0.000 2.667 73 V HA -0.207 3.918 4.120 0.008 0.000 0.252 73 V C 1.738 177.628 176.094 -0.339 0.000 1.065 73 V CA 2.143 64.354 62.300 -0.149 0.000 1.083 73 V CB -0.759 30.824 31.823 -0.400 0.000 0.692 73 V HN 0.444 nan 8.190 nan 0.000 0.468 74 N N 0.904 119.315 118.700 -0.481 0.000 2.396 74 N HA -0.079 4.665 4.740 0.008 0.000 0.180 74 N C 1.737 177.017 175.510 -0.384 0.000 1.028 74 N CA 1.258 54.014 53.050 -0.491 0.000 0.893 74 N CB -0.129 38.010 38.487 -0.580 0.000 0.967 74 N HN 0.592 nan 8.380 nan 0.000 0.440 75 K N -0.065 120.079 120.400 -0.427 0.000 2.288 75 K HA -0.036 4.288 4.320 0.008 0.000 0.201 75 K C 0.881 177.061 176.600 -0.699 0.000 1.048 75 K CA 0.821 56.766 56.287 -0.569 0.000 0.956 75 K CB 0.132 32.190 32.500 -0.737 0.000 0.746 75 K HN 0.329 nan 8.250 nan 0.000 0.461 76 H N -1.794 117.110 119.070 -0.278 0.000 2.755 76 H HA 0.363 4.924 4.556 0.008 0.000 0.273 76 H C -0.199 175.021 175.328 -0.180 0.000 1.055 76 H CA 0.206 56.127 56.048 -0.211 0.000 1.191 76 H CB 1.204 30.849 29.762 -0.195 0.000 1.536 76 H HN 0.058 nan 8.280 nan 0.000 0.529 77 A N 0.769 123.500 122.820 -0.148 0.000 2.604 77 A HA 0.286 4.610 4.320 0.008 0.000 0.295 77 A C -0.984 176.465 177.584 -0.225 0.000 1.067 77 A CA -0.756 51.179 52.037 -0.171 0.000 0.683 77 A CB 1.792 20.679 19.000 -0.188 0.000 1.281 77 A HN 0.156 nan 8.150 nan 0.000 0.407 78 E N 2.152 122.227 120.200 -0.208 0.000 2.129 78 E HA 0.332 4.686 4.350 0.008 0.000 0.283 78 E C -0.529 175.911 176.600 -0.267 0.000 1.080 78 E CA -0.351 55.911 56.400 -0.230 0.000 0.867 78 E CB 0.278 29.852 29.700 -0.209 0.000 1.056 78 E HN 0.515 nan 8.360 nan 0.000 0.404 79 M N 4.674 124.107 119.600 -0.277 0.000 2.146 79 M HA 0.250 4.735 4.480 0.008 0.000 0.357 79 M C -0.389 175.845 176.300 -0.111 0.000 1.261 79 M CA -0.213 54.949 55.300 -0.229 0.000 1.106 79 M CB 1.005 33.366 32.600 -0.399 0.000 1.612 79 M HN 0.481 nan 8.290 nan 0.000 0.470 80 M N 4.919 124.452 119.600 -0.112 0.000 2.238 80 M HA 0.429 4.913 4.480 0.008 0.000 0.350 80 M C -2.179 174.231 176.300 0.184 0.000 1.138 80 M CA -2.672 52.544 55.300 -0.140 0.000 1.040 80 M CB 0.777 32.982 32.600 -0.660 0.000 1.639 80 M HN 0.178 nan 8.290 nan 0.000 0.451 81 P HA 0.055 nan 4.420 nan 0.000 0.263 81 P C -1.473 176.080 177.300 0.421 0.000 1.195 81 P CA 0.494 63.775 63.100 0.302 0.000 0.762 81 P CB 0.027 31.856 31.700 0.215 0.000 0.799 82 Y N 3.177 123.667 120.300 0.318 0.000 2.313 82 Y HA 0.405 4.960 4.550 0.007 0.000 0.320 82 Y C -1.757 174.346 175.900 0.339 0.000 1.171 82 Y CA -0.801 57.517 58.100 0.363 0.000 1.093 82 Y CB 1.301 40.039 38.460 0.464 0.000 1.224 82 Y HN 0.055 nan 8.280 nan 0.000 0.421 83 V N 6.974 126.696 119.914 -0.320 0.000 2.357 83 V HA 0.277 4.402 4.120 0.008 0.000 0.284 83 V C -0.094 175.774 176.094 -0.378 0.000 1.018 83 V CA -0.895 61.313 62.300 -0.153 0.000 0.841 83 V CB 1.418 33.234 31.823 -0.011 0.000 0.991 83 V HN 0.843 nan 8.190 nan 0.000 0.437 84 N N 5.074 123.776 118.700 0.004 0.000 2.497 84 N HA 0.295 5.039 4.740 0.008 0.000 0.268 84 N C -0.540 175.039 175.510 0.114 0.000 1.171 84 N CA -0.347 52.816 53.050 0.188 0.000 0.948 84 N CB 0.665 39.544 38.487 0.653 0.000 1.069 84 N HN 0.589 nan 8.380 nan 0.000 0.460 85 R N 2.317 122.848 120.500 0.053 0.000 2.502 85 R HA 0.383 4.728 4.340 0.008 0.000 0.300 85 R C -1.058 175.239 176.300 -0.005 0.000 0.984 85 R CA -0.730 55.385 56.100 0.026 0.000 0.882 85 R CB 2.039 32.332 30.300 -0.011 0.000 1.180 85 R HN 0.221 nan 8.270 nan 0.000 0.444 86 V N 4.064 123.976 119.914 -0.005 0.000 2.472 86 V HA 0.363 4.487 4.120 0.008 0.000 0.290 86 V C 0.002 176.064 176.094 -0.053 0.000 1.037 86 V CA -0.773 61.486 62.300 -0.067 0.000 0.908 86 V CB 1.576 33.288 31.823 -0.184 0.000 0.985 86 V HN 0.547 nan 8.190 nan 0.000 0.454 87 K N 2.840 123.188 120.400 -0.087 0.000 2.123 87 K HA 0.877 5.201 4.320 0.008 0.000 0.248 87 K C -0.391 176.154 176.600 -0.092 0.000 0.969 87 K CA -0.517 55.719 56.287 -0.085 0.000 0.882 87 K CB 2.228 34.657 32.500 -0.119 0.000 1.080 87 K HN 0.752 nan 8.250 nan 0.000 0.441 88 A N 0.980 123.781 122.820 -0.032 0.000 2.374 88 A HA 0.547 4.871 4.320 0.008 0.000 0.305 88 A C -0.801 176.777 177.584 -0.010 0.000 1.053 88 A CA -0.604 51.413 52.037 -0.033 0.000 0.726 88 A CB 1.087 20.139 19.000 0.087 0.000 1.229 88 A HN 0.511 nan 8.150 nan 0.000 0.431 89 T N 1.380 115.809 114.554 -0.209 0.000 2.795 89 T HA 0.642 4.997 4.350 0.008 0.000 0.282 89 T C -0.773 173.930 174.700 0.004 0.000 0.980 89 T CA -0.370 61.646 62.100 -0.140 0.000 1.012 89 T CB 1.080 69.776 68.868 -0.287 0.000 0.936 89 T HN 1.338 nan 8.240 nan 0.000 0.457 90 V N 4.015 123.973 119.914 0.074 0.000 3.022 90 V HA 0.289 4.413 4.120 0.008 0.000 0.272 90 V C -1.346 174.793 176.094 0.074 0.000 1.584 90 V CA -0.890 61.437 62.300 0.045 0.000 0.974 90 V CB 1.921 33.693 31.823 -0.085 0.000 1.219 90 V HN 0.909 nan 8.190 nan 0.000 0.450 91 N N 3.438 122.146 118.700 0.012 0.000 2.747 91 N HA -0.163 4.582 4.740 0.008 0.000 0.249 91 N C 0.863 176.360 175.510 -0.021 0.000 1.107 91 N CA 2.185 55.230 53.050 -0.009 0.000 0.707 91 N CB -1.325 37.148 38.487 -0.023 0.000 1.054 91 N HN 2.162 nan 8.380 nan 0.000 0.555 92 G N -0.860 107.931 108.800 -0.015 0.000 2.283 92 G HA2 -0.330 3.635 3.960 0.008 0.000 0.280 92 G HA3 -0.330 3.635 3.960 0.008 0.000 0.280 92 G C -0.161 174.688 174.900 -0.086 0.000 1.029 92 G CA 1.019 46.097 45.100 -0.036 0.000 0.840 92 G HN 0.612 nan 8.290 nan 0.000 0.505 93 Q N -1.879 117.847 119.800 -0.124 0.000 2.501 93 Q HA 0.648 4.993 4.340 0.008 0.000 0.288 93 Q C -0.982 174.793 176.000 -0.376 0.000 1.051 93 Q CA -0.976 54.638 55.803 -0.314 0.000 0.788 93 Q CB 2.953 31.389 28.738 -0.504 0.000 1.469 93 Q HN 0.221 nan 8.270 nan 0.000 0.416 94 V N 1.760 121.360 119.914 -0.522 0.000 2.487 94 V HA 0.564 4.689 4.120 0.008 0.000 0.298 94 V C -1.100 174.700 176.094 -0.491 0.000 1.028 94 V CA -0.473 61.606 62.300 -0.368 0.000 0.860 94 V CB 0.925 32.608 31.823 -0.233 0.000 0.991 94 V HN 0.554 nan 8.190 nan 0.000 0.427 95 F N 0.941 120.873 119.950 -0.029 0.000 2.561 95 F HA 0.539 5.070 4.527 0.007 0.000 0.321 95 F C 0.790 176.531 175.800 -0.099 0.000 1.065 95 F CA -0.689 57.300 58.000 -0.018 0.000 0.934 95 F CB 2.119 41.220 39.000 0.168 0.000 1.215 95 F HN 0.347 nan 8.300 nan 0.000 0.471 96 S N 2.371 118.103 115.700 0.054 0.000 2.549 96 S HA 0.436 4.911 4.470 0.008 0.000 0.279 96 S C -0.718 173.840 174.600 -0.070 0.000 1.321 96 S CA -0.364 57.813 58.200 -0.039 0.000 1.054 96 S CB 0.612 63.763 63.200 -0.082 0.000 0.899 96 S HN 0.260 nan 8.310 nan 0.000 0.497 97 L N 4.806 125.990 121.223 -0.066 0.000 2.342 97 L HA 0.605 4.949 4.340 0.008 0.000 0.271 97 L C -2.037 174.788 176.870 -0.075 0.000 1.008 97 L CA -2.177 52.601 54.840 -0.103 0.000 0.818 97 L CB 1.246 43.299 42.059 -0.009 0.000 1.296 97 L HN 0.369 nan 8.230 nan 0.000 0.427 98 P HA 0.115 nan 4.420 nan 0.000 0.272 98 P C -0.211 176.858 177.300 -0.385 0.000 1.254 98 P CA -0.256 62.604 63.100 -0.400 0.000 0.795 98 P CB 0.580 31.960 31.700 -0.533 0.000 1.022 99 I N 1.650 121.945 120.570 -0.458 0.000 2.587 99 I HA -0.003 4.172 4.170 0.008 0.000 0.284 99 I C 1.162 177.034 176.117 -0.408 0.000 1.134 99 I CA 0.547 61.545 61.300 -0.503 0.000 1.410 99 I CB -0.591 37.076 38.000 -0.555 0.000 1.392 99 I HN 0.458 nan 8.210 nan 0.000 0.545 100 N N 5.722 124.222 118.700 -0.333 0.000 3.102 100 N HA 0.197 4.941 4.740 0.008 0.000 0.299 100 N C 0.243 175.597 175.510 -0.260 0.000 1.482 100 N CA -0.856 52.008 53.050 -0.310 0.000 0.785 100 N CB 0.482 38.831 38.487 -0.229 0.000 1.680 100 N HN 0.275 nan 8.380 nan 0.000 0.594 101 L N 0.504 121.520 121.223 -0.344 0.000 2.042 101 L HA -0.097 4.247 4.340 0.008 0.000 0.210 101 L C 2.249 179.005 176.870 -0.190 0.000 1.076 101 L CA 2.080 56.674 54.840 -0.410 0.000 0.749 101 L CB -1.401 40.130 42.059 -0.879 0.000 0.893 101 L HN 0.859 nan 8.230 nan 0.000 0.432 102 H N -1.739 117.245 119.070 -0.143 0.000 2.321 102 H HA -0.153 4.408 4.556 0.008 0.000 0.300 102 H C 1.937 177.364 175.328 0.166 0.000 1.087 102 H CA 1.699 57.864 56.048 0.195 0.000 1.319 102 H CB 0.236 30.174 29.762 0.293 0.000 1.379 102 H HN 0.367 nan 8.280 nan 0.000 0.501 103 T N 0.754 115.453 114.554 0.241 0.000 2.699 103 T HA -0.212 4.142 4.350 0.008 0.000 0.268 103 T C 2.020 176.850 174.700 0.216 0.000 1.036 103 T CA 1.749 63.963 62.100 0.190 0.000 1.147 103 T CB -0.288 68.469 68.868 -0.184 0.000 0.862 103 T HN 0.276 nan 8.240 nan 0.000 0.446 104 I N 1.366 122.017 120.570 0.135 0.000 2.163 104 I HA -0.159 4.015 4.170 0.008 0.000 0.240 104 I C 2.515 178.863 176.117 0.385 0.000 1.081 104 I CA 1.019 62.473 61.300 0.257 0.000 1.353 104 I CB -0.383 37.725 38.000 0.178 0.000 1.054 104 I HN 0.120 nan 8.210 nan 0.000 0.407 105 N N 0.415 119.289 118.700 0.290 0.000 2.149 105 N HA -0.257 4.488 4.740 0.008 0.000 0.188 105 N C 1.774 177.468 175.510 0.306 0.000 1.019 105 N CA 1.252 54.467 53.050 0.275 0.000 0.857 105 N CB -0.310 38.295 38.487 0.197 0.000 0.997 105 N HN 0.498 nan 8.380 nan 0.000 0.426 106 Q N -0.796 119.236 119.800 0.387 0.000 2.137 106 Q HA -0.038 4.306 4.340 0.008 0.000 0.198 106 Q C 1.878 178.115 176.000 0.396 0.000 0.960 106 Q CA 0.546 56.577 55.803 0.381 0.000 0.847 106 Q CB -0.122 28.896 28.738 0.468 0.000 0.915 106 Q HN 0.261 nan 8.270 nan 0.000 0.448 107 F N 0.139 120.289 119.950 0.334 0.000 2.069 107 F HA -0.168 4.362 4.527 0.006 0.000 0.298 107 F C 0.975 176.702 175.800 -0.122 0.000 1.113 107 F CA 1.557 59.597 58.000 0.067 0.000 1.214 107 F CB -0.027 38.753 39.000 -0.366 0.000 0.978 107 F HN 0.059 nan 8.300 nan 0.000 0.474 108 F N 0.315 120.485 119.950 0.367 0.000 2.660 108 F HA 0.226 4.758 4.527 0.008 0.000 0.297 108 F C 1.080 176.963 175.800 0.138 0.000 1.132 108 F CA -0.060 58.083 58.000 0.238 0.000 1.372 108 F CB -0.639 38.517 39.000 0.261 0.000 1.003 108 F HN -0.282 nan 8.300 nan 0.000 0.524 109 S N 1.310 117.146 115.700 0.226 0.000 3.280 109 S HA -0.209 4.265 4.470 0.008 0.000 0.349 109 S C 0.339 175.040 174.600 0.169 0.000 0.936 109 S CA 0.633 58.929 58.200 0.159 0.000 1.301 109 S CB -0.932 62.326 63.200 0.096 0.000 0.907 109 S HN 0.339 nan 8.310 nan 0.000 0.516 110 K N -0.246 120.273 120.400 0.198 0.000 2.261 110 K HA 0.614 4.939 4.320 0.008 0.000 0.242 110 K C 0.640 177.318 176.600 0.130 0.000 1.083 110 K CA -0.618 55.764 56.287 0.160 0.000 0.880 110 K CB 1.813 34.423 32.500 0.184 0.000 1.353 110 K HN 0.100 nan 8.250 nan 0.000 0.486 111 T N 0.355 114.972 114.554 0.105 0.000 3.516 111 T HA 0.182 4.537 4.350 0.008 0.000 0.300 111 T C -0.465 174.292 174.700 0.095 0.000 0.995 111 T CA -0.339 61.815 62.100 0.091 0.000 0.982 111 T CB -0.533 68.371 68.868 0.061 0.000 1.199 111 T HN 0.485 nan 8.240 nan 0.000 0.481 112 C N 3.751 123.112 119.300 0.102 0.000 2.596 112 C HA 0.431 4.895 4.460 0.008 0.000 0.414 112 C C 1.614 176.657 174.990 0.088 0.000 1.396 112 C CA -0.553 58.514 59.018 0.082 0.000 1.698 112 C CB -0.799 26.991 27.740 0.083 0.000 2.572 112 C HN 0.800 nan 8.230 nan 0.000 0.604 113 S N 3.917 119.658 115.700 0.067 0.000 2.617 113 S HA 0.199 4.674 4.470 0.008 0.000 0.259 113 S C -1.714 172.912 174.600 0.044 0.000 1.301 113 S CA -0.700 57.540 58.200 0.067 0.000 0.984 113 S CB 0.189 63.415 63.200 0.043 0.000 0.954 113 S HN 0.559 nan 8.310 nan 0.000 0.572 114 P HA -0.062 nan 4.420 nan 0.000 0.215 114 P C 0.658 177.921 177.300 -0.061 0.000 1.153 114 P CA 1.274 64.396 63.100 0.036 0.000 0.853 114 P CB -0.063 31.656 31.700 0.031 0.000 0.788 115 D N -0.784 119.568 120.400 -0.080 0.000 2.149 115 D HA -0.105 4.540 4.640 0.008 0.000 0.201 115 D C 1.870 178.099 176.300 -0.118 0.000 0.972 115 D CA 0.933 54.852 54.000 -0.135 0.000 0.835 115 D CB -0.391 40.355 40.800 -0.091 0.000 0.966 115 D HN 0.328 nan 8.370 nan 0.000 0.476 116 E N 0.822 120.989 120.200 -0.056 0.000 2.106 116 E HA -0.092 4.263 4.350 0.008 0.000 0.192 116 E C 2.064 178.648 176.600 -0.027 0.000 0.984 116 E CA 0.946 57.325 56.400 -0.036 0.000 0.806 116 E CB -0.032 29.666 29.700 -0.004 0.000 0.750 116 E HN 0.166 nan 8.360 nan 0.000 0.458 117 A N 1.445 124.274 122.820 0.014 0.000 1.969 117 A HA -0.156 4.169 4.320 0.008 0.000 0.218 117 A C 2.045 179.687 177.584 0.096 0.000 1.169 117 A CA 1.075 53.181 52.037 0.114 0.000 0.635 117 A CB -0.310 18.843 19.000 0.255 0.000 0.810 117 A HN 0.055 nan 8.150 nan 0.000 0.445 118 R N -0.662 119.683 120.500 -0.258 0.000 2.148 118 R HA -0.021 4.324 4.340 0.008 0.000 0.227 118 R C 2.342 178.520 176.300 -0.203 0.000 1.103 118 R CA 1.046 56.823 56.100 -0.538 0.000 0.983 118 R CB -0.300 29.534 30.300 -0.777 0.000 0.874 118 R HN 0.523 nan 8.270 nan 0.000 0.451 119 A N 0.874 123.612 122.820 -0.137 0.000 1.930 119 A HA -0.076 4.248 4.320 0.008 0.000 0.215 119 A C 2.040 179.586 177.584 -0.063 0.000 1.176 119 A CA 0.608 52.591 52.037 -0.090 0.000 0.632 119 A CB -0.369 18.585 19.000 -0.078 0.000 0.819 119 A HN 0.288 nan 8.150 nan 0.000 0.445 120 L N -0.672 120.519 121.223 -0.055 0.000 1.976 120 L HA -0.165 4.180 4.340 0.008 0.000 0.209 120 L C 2.274 179.107 176.870 -0.062 0.000 1.071 120 L CA 1.738 56.526 54.840 -0.086 0.000 0.746 120 L CB -0.291 41.708 42.059 -0.101 0.000 0.890 120 L HN 0.310 nan 8.230 nan 0.000 0.432 121 I N 0.254 120.841 120.570 0.028 0.000 2.423 121 I HA -0.272 3.903 4.170 0.008 0.000 0.254 121 I C 2.512 178.664 176.117 0.058 0.000 1.151 121 I CA 1.479 62.829 61.300 0.083 0.000 1.421 121 I CB -0.686 37.450 38.000 0.226 0.000 1.079 121 I HN 0.362 nan 8.210 nan 0.000 0.431 122 A N 0.186 123.019 122.820 0.021 0.000 1.898 122 A HA -0.167 4.158 4.320 0.008 0.000 0.214 122 A C 2.132 179.713 177.584 -0.005 0.000 1.183 122 A CA 1.357 53.399 52.037 0.009 0.000 0.622 122 A CB -0.628 18.360 19.000 -0.021 0.000 0.824 122 A HN 0.604 nan 8.150 nan 0.000 0.444 123 E N -1.156 119.028 120.200 -0.026 0.000 2.494 123 E HA 0.055 4.409 4.350 0.008 0.000 0.193 123 E C 1.264 177.844 176.600 -0.034 0.000 1.074 123 E CA 0.749 57.129 56.400 -0.033 0.000 0.867 123 E CB 0.070 29.743 29.700 -0.045 0.000 0.924 123 E HN 0.410 nan 8.360 nan 0.000 0.502 124 K N 0.325 120.710 120.400 -0.024 0.000 2.399 124 K HA 0.214 4.538 4.320 0.008 0.000 0.196 124 K C 0.842 177.462 176.600 0.034 0.000 1.117 124 K CA 0.514 56.797 56.287 -0.007 0.000 0.965 124 K CB 0.741 33.222 32.500 -0.032 0.000 0.983 124 K HN 0.203 nan 8.250 nan 0.000 0.531 125 G N 0.415 109.236 108.800 0.035 0.000 2.664 125 G HA2 0.061 4.026 3.960 0.008 0.000 0.242 125 G HA3 0.061 4.026 3.960 0.008 0.000 0.242 125 G C -0.624 174.278 174.900 0.003 0.000 1.225 125 G CA -0.140 44.979 45.100 0.032 0.000 0.849 125 G HN 0.226 nan 8.290 nan 0.000 0.581 132 P HA -0.238 nan 4.420 nan 0.000 0.233 132 P C 0.235 177.406 177.300 -0.214 0.000 0.771 132 P CA 1.601 64.601 63.100 -0.168 0.000 1.081 132 P CB 0.117 31.718 31.700 -0.165 0.000 0.741 133 Q N -0.581 119.035 119.800 -0.306 0.000 2.363 133 Q HA 0.343 4.687 4.340 0.008 0.000 0.265 133 Q C -1.267 174.434 176.000 -0.499 0.000 1.032 133 Q CA -0.216 55.391 55.803 -0.326 0.000 0.746 133 Q CB 0.724 29.300 28.738 -0.271 0.000 1.237 133 Q HN -0.053 nan 8.270 nan 0.000 0.475 134 T N 6.146 120.483 114.554 -0.361 0.000 2.799 134 T HA 0.192 4.547 4.350 0.008 0.000 0.296 134 T C 0.493 175.093 174.700 -0.166 0.000 0.947 134 T CA -0.040 61.879 62.100 -0.303 0.000 1.141 134 T CB -0.022 68.706 68.868 -0.233 0.000 0.891 134 T HN 0.640 nan 8.240 nan 0.000 0.533 135 F N 0.518 120.407 119.950 -0.102 0.000 2.437 135 F HA 0.359 4.894 4.527 0.013 0.000 0.288 135 F C 0.869 176.620 175.800 -0.081 0.000 1.085 135 F CA -0.843 57.109 58.000 -0.081 0.000 1.430 135 F CB 0.056 39.018 39.000 -0.063 0.000 1.120 135 F HN 0.374 nan 8.300 nan 0.000 0.556 136 E N 1.010 121.343 120.200 0.222 0.000 2.232 136 E HA 0.105 4.460 4.350 0.008 0.000 0.265 136 E C 0.644 177.236 176.600 -0.013 0.000 1.001 136 E CA -0.611 55.809 56.400 0.034 0.000 0.870 136 E CB 1.576 31.253 29.700 -0.037 0.000 1.175 136 E HN 0.055 nan 8.360 nan 0.000 0.407 137 E N 1.246 121.433 120.200 -0.022 0.000 2.106 137 E HA -0.263 4.092 4.350 0.008 0.000 0.192 137 E C 1.684 178.223 176.600 -0.103 0.000 0.984 137 E CA 1.104 57.484 56.400 -0.032 0.000 0.806 137 E CB 0.176 29.895 29.700 0.031 0.000 0.750 137 E HN 0.679 nan 8.360 nan 0.000 0.458 138 E N 0.248 120.381 120.200 -0.112 0.000 2.187 138 E HA -0.214 4.140 4.350 0.008 0.000 0.199 138 E C 1.592 177.901 176.600 -0.485 0.000 1.004 138 E CA 1.465 57.628 56.400 -0.395 0.000 0.813 138 E CB -0.174 29.410 29.700 -0.194 0.000 0.736 138 E HN 0.277 nan 8.360 nan 0.000 0.468 139 A N 0.060 122.741 122.820 -0.232 0.000 2.235 139 A HA 0.079 4.404 4.320 0.008 0.000 0.208 139 A C 0.725 178.157 177.584 -0.254 0.000 1.172 139 A CA 0.066 52.002 52.037 -0.168 0.000 0.786 139 A CB -0.166 18.855 19.000 0.035 0.000 0.804 139 A HN 0.204 nan 8.150 nan 0.000 0.479 140 L N 1.075 122.111 121.223 -0.310 0.000 2.415 140 L HA 0.210 4.555 4.340 0.008 0.000 0.269 140 L C 0.662 177.349 176.870 -0.306 0.000 1.244 140 L CA -0.073 54.525 54.840 -0.403 0.000 1.113 140 L CB -0.067 41.737 42.059 -0.426 0.000 1.352 140 L HN 0.007 nan 8.230 nan 0.000 0.433 141 R N 1.434 121.769 120.500 -0.275 0.000 4.609 141 R HA 0.182 4.527 4.340 0.008 0.000 0.235 141 R C 1.087 177.335 176.300 -0.086 0.000 1.836 141 R CA -0.031 55.988 56.100 -0.136 0.000 1.564 141 R CB -0.933 29.308 30.300 -0.099 0.000 1.382 141 R HN 0.458 nan 8.270 nan 0.000 0.776 142 F N 0.184 120.084 119.950 -0.083 0.000 2.087 142 F HA -0.299 4.232 4.527 0.007 0.000 0.299 142 F C 1.742 177.523 175.800 -0.031 0.000 1.100 142 F CA 1.398 59.360 58.000 -0.062 0.000 1.226 142 F CB 0.048 38.991 39.000 -0.096 0.000 0.983 142 F HN 0.279 nan 8.300 nan 0.000 0.479 143 I N -3.379 117.297 120.570 0.176 0.000 4.288 143 I HA 0.573 4.747 4.170 0.008 0.000 0.331 143 I C 0.839 177.033 176.117 0.129 0.000 1.322 143 I CA 0.361 61.740 61.300 0.131 0.000 1.149 143 I CB 0.250 38.320 38.000 0.117 0.000 1.112 143 I HN 0.126 nan 8.210 nan 0.000 0.403 144 G N 2.269 111.131 108.800 0.103 0.000 2.660 144 G HA2 -0.250 3.714 3.960 0.008 0.000 0.215 144 G HA3 -0.250 3.714 3.960 0.008 0.000 0.215 144 G C 0.174 175.173 174.900 0.165 0.000 1.345 144 G CA 0.224 45.390 45.100 0.109 0.000 0.877 144 G HN 0.296 nan 8.290 nan 0.000 0.549 145 K N -0.097 120.408 120.400 0.175 0.000 2.044 145 K HA 0.055 4.379 4.320 0.008 0.000 0.204 145 K C 2.498 179.239 176.600 0.234 0.000 1.045 145 K CA 1.652 58.069 56.287 0.217 0.000 0.951 145 K CB -0.147 32.452 32.500 0.165 0.000 0.738 145 K HN 0.559 nan 8.250 nan 0.000 0.443 146 E N 0.852 121.188 120.200 0.227 0.000 2.085 146 E HA -0.205 4.149 4.350 0.008 0.000 0.194 146 E C 1.844 178.496 176.600 0.086 0.000 0.994 146 E CA 1.127 57.663 56.400 0.227 0.000 0.801 146 E CB -0.055 29.880 29.700 0.391 0.000 0.743 146 E HN 0.110 nan 8.360 nan 0.000 0.453 147 L N -0.245 120.987 121.223 0.015 0.000 2.109 147 L HA -0.102 4.242 4.340 0.008 0.000 0.207 147 L C 2.189 179.209 176.870 0.250 0.000 1.086 147 L CA 1.420 56.252 54.840 -0.013 0.000 0.760 147 L CB -0.919 41.145 42.059 0.009 0.000 0.910 147 L HN 0.228 nan 8.230 nan 0.000 0.437 148 Y N 0.698 121.099 120.300 0.168 0.000 2.145 148 Y HA -0.223 4.330 4.550 0.005 0.000 0.286 148 Y C 2.371 178.401 175.900 0.218 0.000 1.145 148 Y CA 1.882 60.116 58.100 0.224 0.000 1.148 148 Y CB -0.130 38.391 38.460 0.101 0.000 0.981 148 Y HN 0.303 nan 8.280 nan 0.000 0.507 149 E N 0.200 120.334 120.200 -0.110 0.000 2.046 149 E HA -0.129 4.225 4.350 0.008 0.000 0.190 149 E C 2.444 178.928 176.600 -0.194 0.000 0.982 149 E CA 0.814 57.080 56.400 -0.223 0.000 0.800 149 E CB -0.371 29.308 29.700 -0.035 0.000 0.756 149 E HN 0.557 nan 8.360 nan 0.000 0.449 150 A N 0.878 123.584 122.820 -0.191 0.000 1.859 150 A HA -0.201 4.124 4.320 0.008 0.000 0.217 150 A C 1.812 179.032 177.584 -0.607 0.000 1.198 150 A CA 1.718 53.485 52.037 -0.451 0.000 0.629 150 A CB -0.757 17.842 19.000 -0.670 0.000 0.830 150 A HN 0.250 nan 8.150 nan 0.000 0.446 151 F N -3.825 116.013 119.950 -0.187 0.000 2.717 151 F HA 0.319 4.852 4.527 0.009 0.000 0.295 151 F C 1.558 177.067 175.800 -0.484 0.000 1.117 151 F CA 0.022 57.802 58.000 -0.366 0.000 1.361 151 F CB 0.292 38.978 39.000 -0.524 0.000 1.112 151 F HN 0.173 nan 8.300 nan 0.000 0.594 152 F N -0.551 119.393 119.950 -0.010 0.000 2.577 152 F HA 0.201 4.731 4.527 0.005 0.000 0.276 152 F C 2.182 177.936 175.800 -0.076 0.000 1.032 152 F CA 0.083 58.091 58.000 0.012 0.000 1.297 152 F CB -0.247 38.827 39.000 0.123 0.000 1.061 152 F HN -0.389 nan 8.300 nan 0.000 0.680 153 K N 0.732 120.985 120.400 -0.246 0.000 1.973 153 K HA -0.111 4.214 4.320 0.008 0.000 0.212 153 K C 2.250 178.829 176.600 -0.035 0.000 1.047 153 K CA 1.738 57.861 56.287 -0.273 0.000 0.937 153 K CB -0.832 31.332 32.500 -0.560 0.000 0.721 153 K HN 0.311 nan 8.250 nan 0.000 0.440 154 G N -0.574 108.201 108.800 -0.042 0.000 2.443 154 G HA2 -0.258 3.707 3.960 0.008 0.000 0.219 154 G HA3 -0.258 3.707 3.960 0.008 0.000 0.219 154 G C 1.340 176.256 174.900 0.028 0.000 1.131 154 G CA 0.598 45.695 45.100 -0.005 0.000 0.775 154 G HN 0.376 nan 8.290 nan 0.000 0.547 155 Y N 1.613 121.890 120.300 -0.037 0.000 2.220 155 Y HA -0.072 4.485 4.550 0.011 0.000 0.291 155 Y C 3.166 179.080 175.900 0.022 0.000 1.129 155 Y CA 1.935 60.020 58.100 -0.025 0.000 1.161 155 Y CB -0.099 38.330 38.460 -0.052 0.000 0.997 155 Y HN 0.189 nan 8.280 nan 0.000 0.522 156 T N 0.594 115.281 114.554 0.222 0.000 2.746 156 T HA -0.182 4.173 4.350 0.008 0.000 0.267 156 T C 1.967 176.764 174.700 0.162 0.000 1.039 156 T CA 1.874 64.140 62.100 0.278 0.000 1.142 156 T CB -0.427 68.647 68.868 0.343 0.000 0.866 156 T HN 0.266 nan 8.240 nan 0.000 0.444 157 I N 0.596 121.219 120.570 0.087 0.000 2.226 157 I HA -0.182 3.993 4.170 0.008 0.000 0.245 157 I C 2.508 178.619 176.117 -0.010 0.000 1.100 157 I CA 1.417 62.749 61.300 0.053 0.000 1.374 157 I CB -0.228 37.791 38.000 0.031 0.000 1.057 157 I HN 0.157 nan 8.210 nan 0.000 0.413 158 K N -0.104 120.236 120.400 -0.099 0.000 2.103 158 K HA -0.178 4.146 4.320 0.008 0.000 0.204 158 K C 2.178 178.635 176.600 -0.238 0.000 1.052 158 K CA 0.993 57.179 56.287 -0.169 0.000 0.945 158 K CB -0.034 32.317 32.500 -0.248 0.000 0.722 158 K HN 0.099 nan 8.250 nan 0.000 0.443 159 Q N -1.018 118.565 119.800 -0.361 0.000 2.212 159 Q HA -0.047 4.297 4.340 0.008 0.000 0.199 159 Q C 0.642 176.271 176.000 -0.619 0.000 0.950 159 Q CA 1.318 56.759 55.803 -0.604 0.000 0.863 159 Q CB 0.249 28.487 28.738 -0.832 0.000 0.944 159 Q HN 0.356 nan 8.270 nan 0.000 0.465 160 W N -1.466 119.826 121.300 -0.013 0.000 2.871 160 W HA 0.409 5.070 4.660 0.001 0.000 0.340 160 W C 0.747 177.288 176.519 0.036 0.000 1.058 160 W CA -0.063 57.297 57.345 0.025 0.000 1.633 160 W CB 0.700 30.177 29.460 0.028 0.000 1.067 160 W HN 0.140 nan 8.180 nan 0.000 0.554 161 G N 2.308 111.213 108.800 0.175 0.000 2.338 161 G HA2 -0.285 3.680 3.960 0.008 0.000 0.296 161 G HA3 -0.285 3.680 3.960 0.008 0.000 0.296 161 G C -0.462 174.522 174.900 0.141 0.000 1.040 161 G CA 0.460 45.636 45.100 0.126 0.000 1.004 161 G HN 0.237 nan 8.290 nan 0.000 0.509 162 M N -0.900 118.795 119.600 0.158 0.000 2.520 162 M HA 0.361 4.846 4.480 0.008 0.000 0.283 162 M C -0.624 175.751 176.300 0.125 0.000 1.237 162 M CA -0.913 54.467 55.300 0.134 0.000 0.885 162 M CB 1.862 34.548 32.600 0.144 0.000 1.727 162 M HN 0.070 nan 8.290 nan 0.000 0.468 163 Q N 1.382 121.240 119.800 0.096 0.000 2.293 163 Q HA 0.273 4.617 4.340 0.008 0.000 0.251 163 Q C -1.999 174.072 176.000 0.118 0.000 0.930 163 Q CA -1.648 54.218 55.803 0.104 0.000 0.893 163 Q CB 0.691 29.474 28.738 0.075 0.000 1.215 163 Q HN 0.306 nan 8.270 nan 0.000 0.425 164 P HA -0.137 nan 4.420 nan 0.000 0.223 164 P C 0.978 178.331 177.300 0.087 0.000 1.144 164 P CA 1.199 64.406 63.100 0.178 0.000 0.783 164 P CB 0.248 32.156 31.700 0.346 0.000 0.771 165 S N -1.050 114.685 115.700 0.060 0.000 2.515 165 S HA -0.065 4.410 4.470 0.008 0.000 0.231 165 S C 1.557 176.137 174.600 -0.033 0.000 0.987 165 S CA 0.689 58.879 58.200 -0.017 0.000 0.936 165 S CB -0.805 62.371 63.200 -0.040 0.000 0.766 165 S HN 0.295 nan 8.310 nan 0.000 0.528 166 E N 0.506 120.706 120.200 0.000 0.000 2.400 166 E HA 0.223 4.578 4.350 0.008 0.000 0.195 166 E C -0.074 176.518 176.600 -0.014 0.000 1.012 166 E CA 0.075 56.471 56.400 -0.007 0.000 0.875 166 E CB 0.036 29.745 29.700 0.015 0.000 0.859 166 E HN 0.526 nan 8.360 nan 0.000 0.498 167 L N 1.899 123.116 121.223 -0.010 0.000 2.375 167 L HA 0.368 4.713 4.340 0.008 0.000 0.268 167 L C -2.138 174.717 176.870 -0.025 0.000 1.058 167 L CA -2.340 52.480 54.840 -0.033 0.000 0.803 167 L CB 0.275 42.305 42.059 -0.048 0.000 1.212 167 L HN -0.164 nan 8.230 nan 0.000 0.451 168 P HA 0.117 nan 4.420 nan 0.000 0.277 168 P C -0.035 177.259 177.300 -0.010 0.000 1.271 168 P CA -0.476 62.616 63.100 -0.013 0.000 0.795 168 P CB 0.876 32.565 31.700 -0.019 0.000 1.101 169 A N 0.666 123.486 122.820 -0.001 0.000 2.019 169 A HA -0.050 4.274 4.320 0.008 0.000 0.219 169 A C 1.316 178.891 177.584 -0.015 0.000 1.164 169 A CA 1.108 53.134 52.037 -0.019 0.000 0.644 169 A CB -1.348 17.632 19.000 -0.034 0.000 0.805 169 A HN 0.613 nan 8.150 nan 0.000 0.449 170 S N -1.500 114.194 115.700 -0.010 0.000 2.611 170 S HA 0.207 4.681 4.470 0.008 0.000 0.252 170 S C 1.328 175.924 174.600 -0.007 0.000 1.369 170 S CA 0.625 58.822 58.200 -0.005 0.000 0.975 170 S CB 0.148 63.339 63.200 -0.014 0.000 0.937 170 S HN 1.483 nan 8.310 nan 0.000 0.584 171 I N -3.441 117.126 120.570 -0.006 0.000 3.787 171 I HA -0.180 3.995 4.170 0.008 0.000 0.163 171 I C -0.192 175.946 176.117 0.034 0.000 0.505 171 I CA 1.141 62.440 61.300 -0.002 0.000 1.253 171 I CB -0.873 37.102 38.000 -0.043 0.000 1.145 171 I HN 0.438 nan 8.210 nan 0.000 0.235 172 L N 2.142 123.393 121.223 0.047 0.000 2.529 172 L HA 0.378 4.722 4.340 0.008 0.000 0.246 172 L C 1.108 178.077 176.870 0.164 0.000 1.394 172 L CA -0.494 54.399 54.840 0.088 0.000 0.906 172 L CB 0.595 42.700 42.059 0.077 0.000 1.170 172 L HN 0.237 nan 8.230 nan 0.000 0.501 173 K N 0.969 121.424 120.400 0.092 0.000 2.155 173 K HA 0.068 4.392 4.320 0.008 0.000 0.203 173 K C 0.441 177.100 176.600 0.097 0.000 1.052 173 K CA 0.639 56.984 56.287 0.095 0.000 0.948 173 K CB 0.372 32.891 32.500 0.033 0.000 0.728 173 K HN 0.458 nan 8.250 nan 0.000 0.448 174 R N 0.462 120.908 120.500 -0.090 0.000 2.807 174 R HA 0.311 4.656 4.340 0.008 0.000 0.276 174 R C -0.185 175.562 176.300 -0.921 0.000 0.979 174 R CA -0.955 54.912 56.100 -0.388 0.000 0.928 174 R CB 1.443 31.602 30.300 -0.235 0.000 1.191 174 R HN -0.014 nan 8.270 nan 0.000 0.471 175 L N 4.650 125.094 121.223 -1.298 0.000 2.700 175 L HA -0.001 4.344 4.340 0.008 0.000 0.276 175 L C -1.502 175.060 176.870 -0.514 0.000 1.200 175 L CA -0.492 53.712 54.840 -1.059 0.000 0.951 175 L CB 0.465 42.209 42.059 -0.524 0.000 1.226 175 L HN 0.383 nan 8.230 nan 0.000 0.489 176 P HA 0.101 nan 4.420 nan 0.000 0.218 176 P C -0.610 176.552 177.300 -0.230 0.000 1.793 176 P CA 0.150 63.135 63.100 -0.192 0.000 0.941 176 P CB 0.228 31.943 31.700 0.026 0.000 1.919 177 V N 0.248 119.953 119.914 -0.348 0.000 3.049 177 V HA 0.651 4.775 4.120 0.008 0.000 0.309 177 V C -1.415 174.297 176.094 -0.637 0.000 1.148 177 V CA -1.302 60.679 62.300 -0.531 0.000 0.990 177 V CB 3.255 34.698 31.823 -0.632 0.000 1.039 177 V HN 0.192 nan 8.190 nan 0.000 0.430 178 R N 4.157 124.268 120.500 -0.648 0.000 2.439 178 R HA 0.485 4.829 4.340 0.008 0.000 0.310 178 R C -1.517 174.472 176.300 -0.518 0.000 0.955 178 R CA -0.574 55.252 56.100 -0.456 0.000 0.853 178 R CB 1.494 31.613 30.300 -0.300 0.000 1.171 178 R HN 0.772 nan 8.270 nan 0.000 0.449 179 F N 4.595 124.460 119.950 -0.142 0.000 2.954 179 F HA 0.197 4.729 4.527 0.008 0.000 0.300 179 F C -0.047 175.653 175.800 -0.166 0.000 1.206 179 F CA -0.334 57.577 58.000 -0.148 0.000 1.345 179 F CB -0.093 38.839 39.000 -0.113 0.000 1.206 179 F HN 0.616 nan 8.300 nan 0.000 0.537 180 N N -2.774 115.849 118.700 -0.127 0.000 3.243 180 N HA 0.185 4.929 4.740 0.008 0.000 0.280 180 N C -0.692 174.665 175.510 -0.256 0.000 1.545 180 N CA -0.885 52.075 53.050 -0.150 0.000 0.854 180 N CB 0.466 38.944 38.487 -0.015 0.000 1.612 180 N HN -0.052 nan 8.380 nan 0.000 0.577 181 Y N -0.896 119.410 120.300 0.011 0.000 2.468 181 Y HA 0.303 4.857 4.550 0.008 0.000 0.268 181 Y C -0.429 175.476 175.900 0.008 0.000 1.177 181 Y CA -0.495 57.619 58.100 0.024 0.000 1.265 181 Y CB 0.165 38.646 38.460 0.034 0.000 1.103 181 Y HN 0.352 nan 8.280 nan 0.000 0.522 182 D N 1.375 121.822 120.400 0.078 0.000 2.401 182 D HA -0.029 4.616 4.640 0.008 0.000 0.254 182 D C 0.583 176.876 176.300 -0.011 0.000 1.192 182 D CA 0.457 54.473 54.000 0.027 0.000 0.885 182 D CB 0.775 41.568 40.800 -0.012 0.000 1.147 182 D HN 0.425 nan 8.370 nan 0.000 0.478 183 D N 0.543 120.943 120.400 0.002 0.000 2.479 183 D HA -0.102 4.542 4.640 0.008 0.000 0.218 183 D C -0.122 176.162 176.300 -0.026 0.000 1.177 183 D CA -0.505 53.480 54.000 -0.024 0.000 0.830 183 D CB -0.284 40.517 40.800 0.002 0.000 1.014 183 D HN 0.257 nan 8.370 nan 0.000 0.503 184 N N 0.972 119.661 118.700 -0.019 0.000 2.359 184 N HA -0.179 4.565 4.740 0.008 0.000 0.261 184 N C 0.382 175.855 175.510 -0.062 0.000 1.267 184 N CA -0.186 52.865 53.050 0.002 0.000 0.864 184 N CB 0.981 39.483 38.487 0.025 0.000 1.063 184 N HN 0.104 nan 8.380 nan 0.000 0.474 185 Y N 2.402 122.594 120.300 -0.180 0.000 2.263 185 Y HA 0.127 4.681 4.550 0.007 0.000 0.292 185 Y C 0.036 175.634 175.900 -0.503 0.000 1.130 185 Y CA 0.999 58.848 58.100 -0.419 0.000 1.179 185 Y CB 0.252 38.337 38.460 -0.624 0.000 0.998 185 Y HN 0.504 nan 8.280 nan 0.000 0.532 186 F N 0.061 120.077 119.950 0.109 0.000 2.469 186 F HA 0.292 4.824 4.527 0.007 0.000 0.332 186 F C 0.795 176.598 175.800 0.005 0.000 1.103 186 F CA -0.966 57.081 58.000 0.079 0.000 0.979 186 F CB 1.050 40.157 39.000 0.179 0.000 1.137 186 F HN -0.175 nan 8.300 nan 0.000 0.463 187 N N 0.581 119.312 118.700 0.052 0.000 2.336 187 N HA -0.024 4.720 4.740 0.008 0.000 0.189 187 N C 0.148 175.581 175.510 -0.128 0.000 1.113 187 N CA 0.125 53.122 53.050 -0.088 0.000 0.858 187 N CB -0.144 38.244 38.487 -0.166 0.000 0.970 187 N HN 0.560 nan 8.380 nan 0.000 0.471 188 H N 1.023 120.098 119.070 0.008 0.000 2.871 188 H HA -0.011 4.549 4.556 0.007 0.000 0.355 188 H C 1.256 176.519 175.328 -0.108 0.000 1.092 188 H CA 0.513 56.541 56.048 -0.034 0.000 1.420 188 H CB 1.815 31.576 29.762 -0.002 0.000 1.400 188 H HN 0.070 nan 8.280 nan 0.000 0.604 189 K N 2.422 122.754 120.400 -0.113 0.000 2.062 189 K HA -0.033 4.292 4.320 0.008 0.000 0.205 189 K C -0.232 175.969 176.600 -0.664 0.000 1.051 189 K CA 0.979 56.994 56.287 -0.452 0.000 0.941 189 K CB 0.288 32.361 32.500 -0.712 0.000 0.719 189 K HN 0.302 nan 8.250 nan 0.000 0.440 190 F N 1.361 121.156 119.950 -0.259 0.000 2.426 190 F HA 0.367 4.898 4.527 0.007 0.000 0.348 190 F C -0.626 174.938 175.800 -0.394 0.000 1.124 190 F CA -0.808 56.781 58.000 -0.686 0.000 1.008 190 F CB 1.916 40.190 39.000 -1.209 0.000 1.139 190 F HN -0.091 nan 8.300 nan 0.000 0.452 191 Q N 2.534 122.266 119.800 -0.114 0.000 2.269 191 Q HA 0.656 5.000 4.340 0.008 0.000 0.263 191 Q C -0.404 175.851 176.000 0.424 0.000 0.983 191 Q CA -0.777 55.164 55.803 0.230 0.000 0.777 191 Q CB 2.787 31.678 28.738 0.255 0.000 1.273 191 Q HN 0.926 nan 8.270 nan 0.000 0.440 192 G N 1.178 110.376 108.800 0.663 0.000 2.682 192 G HA2 0.764 4.729 3.960 0.008 0.000 0.303 192 G HA3 0.764 4.729 3.960 0.008 0.000 0.303 192 G C -1.909 173.324 174.900 0.554 0.000 1.341 192 G CA -0.580 44.918 45.100 0.663 0.000 0.784 192 G HN 0.365 nan 8.290 nan 0.000 0.497 193 M N 1.156 120.976 119.600 0.367 0.000 2.322 193 M HA 0.507 4.992 4.480 0.008 0.000 0.286 193 M C -2.690 173.614 176.300 0.005 0.000 1.111 193 M CA -2.034 53.398 55.300 0.220 0.000 0.941 193 M CB 2.892 35.710 32.600 0.363 0.000 1.671 193 M HN 0.253 nan 8.290 nan 0.000 0.470 194 P HA 0.072 nan 4.420 nan 0.000 0.267 194 P C -0.398 176.837 177.300 -0.109 0.000 1.209 194 P CA 0.144 63.084 63.100 -0.267 0.000 0.763 194 P CB 0.664 32.094 31.700 -0.451 0.000 0.816 195 K N 2.622 122.914 120.400 -0.180 0.000 2.152 195 K HA -0.142 4.183 4.320 0.008 0.000 0.206 195 K C 0.442 177.159 176.600 0.195 0.000 1.048 195 K CA 1.593 57.796 56.287 -0.140 0.000 0.933 195 K CB -0.122 32.172 32.500 -0.343 0.000 0.721 195 K HN 0.415 nan 8.250 nan 0.000 0.447 196 C N 0.488 119.814 119.300 0.043 0.000 3.255 196 C HA 0.445 4.909 4.460 0.008 0.000 0.282 196 C C 0.284 175.263 174.990 -0.019 0.000 1.441 196 C CA -0.149 58.892 59.018 0.038 0.000 1.785 196 C CB -0.495 27.239 27.740 -0.009 0.000 2.583 196 C HN 0.779 nan 8.230 nan 0.000 0.615 197 G N -0.124 108.636 108.800 -0.065 0.000 2.707 197 G HA2 -0.200 3.765 3.960 0.008 0.000 0.686 197 G HA3 -0.200 3.765 3.960 0.008 0.000 0.686 197 G C -0.214 174.534 174.900 -0.253 0.000 1.315 197 G CA -0.380 44.624 45.100 -0.159 0.000 0.832 197 G HN 0.241 nan 8.290 nan 0.000 0.573 198 Y N 0.215 120.480 120.300 -0.059 0.000 2.293 198 Y HA -0.051 4.503 4.550 0.008 0.000 0.291 198 Y C 3.340 179.167 175.900 -0.120 0.000 1.137 198 Y CA 2.137 60.199 58.100 -0.064 0.000 1.202 198 Y CB -0.380 38.044 38.460 -0.058 0.000 0.990 198 Y HN 0.624 nan 8.280 nan 0.000 0.537 199 T N -0.364 114.194 114.554 0.007 0.000 2.746 199 T HA -0.196 4.159 4.350 0.008 0.000 0.267 199 T C 1.826 176.511 174.700 -0.026 0.000 1.039 199 T CA 1.397 63.487 62.100 -0.016 0.000 1.142 199 T CB -0.194 68.639 68.868 -0.060 0.000 0.866 199 T HN 0.243 nan 8.240 nan 0.000 0.444 200 Q N 0.470 120.245 119.800 -0.042 0.000 2.079 200 Q HA 0.064 4.409 4.340 0.008 0.000 0.200 200 Q C 2.262 178.241 176.000 -0.036 0.000 0.974 200 Q CA 0.996 56.778 55.803 -0.036 0.000 0.840 200 Q CB -0.612 28.102 28.738 -0.041 0.000 0.898 200 Q HN 0.507 nan 8.270 nan 0.000 0.430 201 M N -0.161 119.414 119.600 -0.043 0.000 2.082 201 M HA -0.192 4.293 4.480 0.008 0.000 0.258 201 M C 1.827 178.102 176.300 -0.041 0.000 1.069 201 M CA 1.581 56.871 55.300 -0.017 0.000 1.102 201 M CB -0.098 32.510 32.600 0.014 0.000 1.336 201 M HN 0.148 nan 8.290 nan 0.000 0.404 202 I N -0.486 120.024 120.570 -0.100 0.000 2.761 202 I HA -0.242 3.933 4.170 0.008 0.000 0.261 202 I C 2.354 178.401 176.117 -0.116 0.000 1.198 202 I CA 0.748 61.939 61.300 -0.181 0.000 1.482 202 I CB -0.376 37.429 38.000 -0.325 0.000 1.100 202 I HN 0.358 nan 8.210 nan 0.000 0.445 203 K N 0.773 121.135 120.400 -0.064 0.000 2.057 203 K HA -0.185 4.140 4.320 0.008 0.000 0.206 203 K C 2.358 178.944 176.600 -0.024 0.000 1.050 203 K CA 1.611 57.880 56.287 -0.031 0.000 0.935 203 K CB -0.050 32.445 32.500 -0.009 0.000 0.715 203 K HN 0.132 nan 8.250 nan 0.000 0.439 204 S N 0.862 116.553 115.700 -0.016 0.000 2.359 204 S HA -0.153 4.321 4.470 0.008 0.000 0.224 204 S C 1.965 176.559 174.600 -0.010 0.000 1.035 204 S CA 1.421 59.643 58.200 0.036 0.000 1.018 204 S CB -0.374 62.890 63.200 0.107 0.000 0.876 204 S HN 0.381 nan 8.310 nan 0.000 0.448 205 I N 1.112 121.544 120.570 -0.230 0.000 2.248 205 I HA -0.193 3.982 4.170 0.008 0.000 0.248 205 I C 1.929 177.972 176.117 -0.124 0.000 1.107 205 I CA 1.313 62.373 61.300 -0.399 0.000 1.373 205 I CB -0.301 37.493 38.000 -0.343 0.000 1.055 205 I HN 0.327 nan 8.210 nan 0.000 0.418 206 L N 0.080 121.263 121.223 -0.066 0.000 2.599 206 L HA -0.007 4.337 4.340 0.008 0.000 0.230 206 L C 0.824 177.717 176.870 0.038 0.000 1.141 206 L CA 0.023 54.855 54.840 -0.013 0.000 0.877 206 L CB -0.529 41.517 42.059 -0.022 0.000 1.009 206 L HN 0.183 nan 8.230 nan 0.000 0.447 207 N N 1.044 119.771 118.700 0.044 0.000 2.895 207 N HA -0.009 4.735 4.740 0.008 0.000 0.277 207 N C -0.844 174.728 175.510 0.102 0.000 1.185 207 N CA 0.344 53.427 53.050 0.056 0.000 1.106 207 N CB -0.297 38.210 38.487 0.034 0.000 1.422 207 N HN 0.136 nan 8.380 nan 0.000 0.521 208 H N 0.548 119.626 119.070 0.013 0.000 2.974 208 H HA 0.152 4.713 4.556 0.008 0.000 0.366 208 H C 0.161 175.501 175.328 0.019 0.000 1.155 208 H CA -0.363 55.696 56.048 0.018 0.000 1.186 208 H CB 1.537 31.314 29.762 0.025 0.000 1.799 208 H HN 0.315 nan 8.280 nan 0.000 0.541 209 E N 1.799 121.955 120.200 -0.073 0.000 2.265 209 E HA -0.114 4.241 4.350 0.008 0.000 0.196 209 E C 0.865 177.567 176.600 0.170 0.000 0.996 209 E CA 0.887 57.305 56.400 0.029 0.000 0.832 209 E CB 0.220 29.884 29.700 -0.061 0.000 0.756 209 E HN 0.382 nan 8.360 nan 0.000 0.491 210 N N 0.094 119.042 118.700 0.415 0.000 2.398 210 N HA 0.105 4.849 4.740 0.008 0.000 0.188 210 N C -0.411 175.195 175.510 0.161 0.000 1.122 210 N CA 0.314 53.511 53.050 0.245 0.000 0.866 210 N CB 0.343 38.942 38.487 0.186 0.000 0.970 210 N HN 0.208 nan 8.380 nan 0.000 0.462 211 I N 0.762 121.432 120.570 0.166 0.000 2.339 211 I HA 0.197 4.372 4.170 0.008 0.000 0.290 211 I C 0.092 176.274 176.117 0.109 0.000 0.994 211 I CA -0.934 60.436 61.300 0.117 0.000 1.191 211 I CB 1.444 39.498 38.000 0.090 0.000 1.343 211 I HN -0.255 nan 8.210 nan 0.000 0.458 212 K N 6.237 126.713 120.400 0.127 0.000 2.274 212 K HA 0.543 4.868 4.320 0.008 0.000 0.262 212 K C -1.380 175.330 176.600 0.184 0.000 0.961 212 K CA -0.435 55.930 56.287 0.129 0.000 0.833 212 K CB 1.485 34.036 32.500 0.086 0.000 1.102 212 K HN 0.378 nan 8.250 nan 0.000 0.436 213 V N 4.391 124.375 119.914 0.117 0.000 2.394 213 V HA 0.351 4.475 4.120 0.008 0.000 0.282 213 V C -0.729 175.420 176.094 0.091 0.000 1.031 213 V CA -0.640 61.709 62.300 0.081 0.000 0.881 213 V CB 1.475 33.316 31.823 0.029 0.000 0.982 213 V HN 0.813 nan 8.190 nan 0.000 0.451 214 D N 5.134 125.580 120.400 0.076 0.000 2.481 214 D HA 0.514 5.158 4.640 0.008 0.000 0.246 214 D C -0.335 175.963 176.300 -0.004 0.000 1.109 214 D CA -0.201 53.840 54.000 0.068 0.000 0.845 214 D CB 2.305 43.201 40.800 0.160 0.000 1.160 214 D HN 0.293 nan 8.370 nan 0.000 0.534 215 L N 1.092 122.307 121.223 -0.013 0.000 2.448 215 L HA 0.278 4.623 4.340 0.008 0.000 0.258 215 L C 1.196 178.038 176.870 -0.046 0.000 1.104 215 L CA -0.678 54.131 54.840 -0.052 0.000 0.800 215 L CB 0.457 42.483 42.059 -0.055 0.000 1.241 215 L HN 0.365 nan 8.230 nan 0.000 0.472 216 Q N -0.331 119.425 119.800 -0.074 0.000 2.437 216 Q HA -0.260 4.085 4.340 0.008 0.000 0.274 216 Q C -0.138 175.838 176.000 -0.040 0.000 1.165 216 Q CA 0.782 56.550 55.803 -0.058 0.000 0.925 216 Q CB -1.234 27.483 28.738 -0.035 0.000 1.327 216 Q HN 0.440 nan 8.270 nan 0.000 0.505 217 R N 0.818 121.291 120.500 -0.045 0.000 2.409 217 R HA 0.347 4.692 4.340 0.008 0.000 0.313 217 R C -0.853 175.431 176.300 -0.026 0.000 0.953 217 R CA -0.373 55.713 56.100 -0.024 0.000 0.849 217 R CB 1.150 31.447 30.300 -0.005 0.000 1.171 217 R HN 0.086 nan 8.270 nan 0.000 0.458 218 E N 3.347 123.539 120.200 -0.013 0.000 2.354 218 E HA 0.030 4.384 4.350 0.008 0.000 0.269 218 E C -0.651 175.983 176.600 0.056 0.000 1.036 218 E CA -0.459 55.948 56.400 0.011 0.000 0.876 218 E CB 0.626 30.325 29.700 -0.002 0.000 1.009 218 E HN 0.392 nan 8.360 nan 0.000 0.416 219 F N 3.736 123.657 119.950 -0.050 0.000 2.602 219 F HA 0.135 4.667 4.527 0.007 0.000 0.367 219 F C -0.489 175.296 175.800 -0.025 0.000 1.126 219 F CA 0.292 58.281 58.000 -0.018 0.000 1.321 219 F CB 0.278 39.322 39.000 0.073 0.000 1.094 219 F HN 0.264 nan 8.300 nan 0.000 0.594 220 I N 6.940 127.036 120.570 -0.791 0.000 2.466 220 I HA 0.154 4.328 4.170 0.008 0.000 0.289 220 I C 0.586 175.996 176.117 -1.179 0.000 1.026 220 I CA -0.693 60.147 61.300 -0.766 0.000 1.078 220 I CB 1.828 39.624 38.000 -0.340 0.000 1.249 220 I HN 0.509 nan 8.210 nan 0.000 0.429 221 V N 4.921 124.220 119.914 -1.025 0.000 2.324 221 V HA -0.241 3.883 4.120 0.008 0.000 0.250 221 V C 2.239 178.098 176.094 -0.391 0.000 1.060 221 V CA 2.035 63.894 62.300 -0.736 0.000 1.042 221 V CB -0.372 31.166 31.823 -0.475 0.000 0.650 221 V HN 0.778 nan 8.190 nan 0.000 0.450 222 E N -0.397 119.613 120.200 -0.317 0.000 2.085 222 E HA -0.269 4.085 4.350 0.008 0.000 0.194 222 E C 2.124 178.570 176.600 -0.256 0.000 0.994 222 E CA 1.328 57.597 56.400 -0.219 0.000 0.801 222 E CB -0.330 29.272 29.700 -0.163 0.000 0.743 222 E HN 0.705 nan 8.360 nan 0.000 0.453 223 E N 0.456 120.518 120.200 -0.229 0.000 2.208 223 E HA -0.247 4.108 4.350 0.008 0.000 0.202 223 E C 2.084 178.666 176.600 -0.030 0.000 1.014 223 E CA 0.641 56.962 56.400 -0.133 0.000 0.819 223 E CB -0.212 29.552 29.700 0.106 0.000 0.735 223 E HN 0.113 nan 8.360 nan 0.000 0.469 224 R N 0.222 120.739 120.500 0.028 0.000 2.249 224 R HA -0.125 4.220 4.340 0.008 0.000 0.230 224 R C 2.056 178.401 176.300 0.076 0.000 1.121 224 R CA 1.297 57.481 56.100 0.140 0.000 0.997 224 R CB -0.202 30.173 30.300 0.124 0.000 0.867 224 R HN 0.064 nan 8.270 nan 0.000 0.465 225 T N -1.190 113.303 114.554 -0.101 0.000 3.081 225 T HA 0.001 4.356 4.350 0.008 0.000 0.255 225 T C 0.671 175.314 174.700 -0.096 0.000 1.113 225 T CA 0.507 62.539 62.100 -0.113 0.000 1.082 225 T CB -0.034 68.743 68.868 -0.151 0.000 0.939 225 T HN 0.496 nan 8.240 nan 0.000 0.506 226 H N -0.951 118.115 119.070 -0.007 0.000 2.533 226 H HA 0.247 4.807 4.556 0.008 0.000 0.271 226 H C -0.607 174.424 175.328 -0.496 0.000 1.000 226 H CA -0.085 55.801 56.048 -0.271 0.000 1.149 226 H CB 0.100 29.608 29.762 -0.422 0.000 1.375 226 H HN 0.334 nan 8.280 nan 0.000 0.582 227 Y N -0.694 119.670 120.300 0.106 0.000 2.545 227 Y HA 0.132 4.687 4.550 0.008 0.000 0.348 227 Y C 0.522 176.454 175.900 0.055 0.000 1.002 227 Y CA -1.320 56.832 58.100 0.087 0.000 1.039 227 Y CB 1.485 39.988 38.460 0.073 0.000 1.271 227 Y HN -0.048 nan 8.280 nan 0.000 0.467 228 D N -0.114 120.428 120.400 0.236 0.000 2.269 228 D HA -0.060 4.585 4.640 0.008 0.000 0.208 228 D C -0.084 176.333 176.300 0.195 0.000 0.963 228 D CA 1.671 55.780 54.000 0.183 0.000 0.864 228 D CB 0.193 41.105 40.800 0.185 0.000 0.936 228 D HN 0.571 nan 8.370 nan 0.000 0.505 229 H N -1.836 117.223 119.070 -0.019 0.000 3.081 229 H HA 0.296 4.856 4.556 0.008 0.000 0.322 229 H C -1.780 173.308 175.328 -0.401 0.000 1.266 229 H CA -0.562 55.326 56.048 -0.267 0.000 1.279 229 H CB 1.143 30.633 29.762 -0.453 0.000 1.954 229 H HN -0.334 nan 8.280 nan 0.000 0.530 230 V N 4.410 123.828 119.914 -0.826 0.000 2.495 230 V HA 0.388 4.512 4.120 0.008 0.000 0.298 230 V C -0.690 174.863 176.094 -0.901 0.000 1.031 230 V CA -0.540 61.354 62.300 -0.676 0.000 0.871 230 V CB 1.182 32.708 31.823 -0.495 0.000 0.988 230 V HN 0.549 nan 8.190 nan 0.000 0.432 231 F N 4.272 124.027 119.950 -0.325 0.000 2.385 231 F HA 0.470 5.002 4.527 0.007 0.000 0.360 231 F C -0.399 175.234 175.800 -0.280 0.000 1.122 231 F CA -0.452 57.379 58.000 -0.282 0.000 1.090 231 F CB 0.974 39.849 39.000 -0.208 0.000 1.150 231 F HN 0.474 nan 8.300 nan 0.000 0.472 232 Y N 2.655 122.763 120.300 -0.320 0.000 2.345 232 Y HA 0.297 4.851 4.550 0.007 0.000 0.331 232 Y C 0.654 176.492 175.900 -0.105 0.000 0.959 232 Y CA -0.612 57.292 58.100 -0.326 0.000 1.204 232 Y CB 1.447 39.565 38.460 -0.569 0.000 1.135 232 Y HN 0.593 nan 8.280 nan 0.000 0.477 233 S N 2.606 118.125 115.700 -0.301 0.000 2.574 233 S HA 0.393 4.867 4.470 0.008 0.000 0.242 233 S C 0.574 175.018 174.600 -0.259 0.000 0.982 233 S CA -0.095 58.008 58.200 -0.162 0.000 0.977 233 S CB -0.163 62.961 63.200 -0.128 0.000 0.814 233 S HN 0.768 nan 8.310 nan 0.000 0.464 234 G N 1.967 110.411 108.800 -0.593 0.000 2.477 234 G HA2 0.575 4.540 3.960 0.008 0.000 0.304 234 G HA3 0.575 4.540 3.960 0.008 0.000 0.304 234 G C -3.046 171.929 174.900 0.125 0.000 1.175 234 G CA -2.154 42.723 45.100 -0.372 0.000 0.907 234 G HN 0.189 nan 8.290 nan 0.000 0.509 235 P HA -0.040 nan 4.420 nan 0.000 0.261 235 P C 0.911 178.308 177.300 0.163 0.000 1.183 235 P CA -0.318 62.868 63.100 0.145 0.000 0.761 235 P CB 0.903 32.662 31.700 0.100 0.000 0.785 236 L N 4.477 125.741 121.223 0.069 0.000 2.131 236 L HA -0.170 4.175 4.340 0.008 0.000 0.210 236 L C 1.696 178.407 176.870 -0.264 0.000 1.092 236 L CA 2.092 56.851 54.840 -0.136 0.000 0.759 236 L CB -0.980 40.976 42.059 -0.172 0.000 0.903 236 L HN 0.318 nan 8.230 nan 0.000 0.435 237 D N -0.636 119.517 120.400 -0.411 0.000 2.183 237 D HA -0.127 4.517 4.640 0.008 0.000 0.203 237 D C 1.916 177.927 176.300 -0.481 0.000 0.969 237 D CA 1.212 54.759 54.000 -0.756 0.000 0.842 237 D CB -0.476 40.059 40.800 -0.441 0.000 0.957 237 D HN 0.377 nan 8.370 nan 0.000 0.484 238 A N 0.238 122.795 122.820 -0.439 0.000 1.897 238 A HA -0.003 4.321 4.320 0.008 0.000 0.215 238 A C 2.070 179.461 177.584 -0.322 0.000 1.181 238 A CA 0.858 52.491 52.037 -0.673 0.000 0.620 238 A CB -1.301 17.517 19.000 -0.304 0.000 0.821 238 A HN 0.224 nan 8.150 nan 0.000 0.443 239 F N -0.372 119.396 119.950 -0.303 0.000 2.147 239 F HA -0.264 4.268 4.527 0.007 0.000 0.301 239 F C 1.376 176.831 175.800 -0.574 0.000 1.084 239 F CA 1.772 59.495 58.000 -0.461 0.000 1.268 239 F CB -0.182 38.388 39.000 -0.718 0.000 1.009 239 F HN 0.343 nan 8.300 nan 0.000 0.486 240 Y N -0.060 120.242 120.300 0.003 0.000 2.583 240 Y HA 0.317 4.871 4.550 0.007 0.000 0.294 240 Y C 1.520 177.374 175.900 -0.077 0.000 1.170 240 Y CA 0.045 58.156 58.100 0.019 0.000 1.265 240 Y CB 0.081 38.690 38.460 0.249 0.000 1.119 240 Y HN 0.151 nan 8.280 nan 0.000 0.522 241 G N -0.353 108.354 108.800 -0.156 0.000 2.187 241 G HA2 -0.409 3.555 3.960 0.008 0.000 0.261 241 G HA3 -0.409 3.555 3.960 0.008 0.000 0.261 241 G C -0.043 174.830 174.900 -0.045 0.000 1.000 241 G CA 0.393 45.391 45.100 -0.169 0.000 0.718 241 G HN 0.564 nan 8.290 nan 0.000 0.519 242 Y N -2.179 118.216 120.300 0.159 0.000 3.305 242 Y HA -0.322 4.234 4.550 0.010 0.000 0.212 242 Y C 1.894 177.908 175.900 0.191 0.000 1.248 242 Y CA 1.744 59.980 58.100 0.226 0.000 1.359 242 Y CB -2.470 36.074 38.460 0.140 0.000 1.407 242 Y HN 0.813 nan 8.280 nan 0.000 0.572 243 Q N -1.477 118.451 119.800 0.213 0.000 2.369 243 Q HA -0.102 4.242 4.340 0.008 0.000 0.206 243 Q C 0.936 176.850 176.000 -0.144 0.000 0.963 243 Q CA 1.814 57.587 55.803 -0.051 0.000 0.894 243 Q CB -0.258 28.332 28.738 -0.248 0.000 0.965 243 Q HN 0.796 nan 8.270 nan 0.000 0.475 244 Y N 0.529 120.882 120.300 0.089 0.000 2.467 244 Y HA 0.397 4.951 4.550 0.007 0.000 0.250 244 Y C 0.743 176.680 175.900 0.062 0.000 1.155 244 Y CA -0.205 57.849 58.100 -0.076 0.000 1.249 244 Y CB 1.379 39.554 38.460 -0.476 0.000 1.146 244 Y HN 0.291 nan 8.280 nan 0.000 0.524 245 G N 1.304 110.299 108.800 0.326 0.000 2.650 245 G HA2 -0.168 3.797 3.960 0.008 0.000 0.686 245 G HA3 -0.168 3.797 3.960 0.008 0.000 0.686 245 G C -0.926 174.177 174.900 0.339 0.000 1.205 245 G CA -1.220 44.039 45.100 0.265 0.000 0.781 245 G HN 0.195 nan 8.290 nan 0.000 0.648 246 R N -0.400 120.188 120.500 0.146 0.000 2.590 246 R HA 0.365 4.709 4.340 0.008 0.000 0.274 246 R C 0.906 177.289 176.300 0.138 0.000 1.061 246 R CA -0.208 55.927 56.100 0.057 0.000 1.081 246 R CB 0.311 30.519 30.300 -0.153 0.000 0.984 246 R HN 0.471 nan 8.270 nan 0.000 0.448 247 L N 1.560 122.865 121.223 0.138 0.000 2.397 247 L HA 0.186 4.531 4.340 0.008 0.000 0.271 247 L C 1.129 178.118 176.870 0.199 0.000 1.148 247 L CA -0.246 54.614 54.840 0.034 0.000 0.825 247 L CB 0.999 42.885 42.059 -0.289 0.000 1.117 247 L HN 0.726 nan 8.230 nan 0.000 0.456 248 G N 2.510 111.423 108.800 0.190 0.000 2.299 248 G HA2 0.186 4.151 3.960 0.008 0.000 0.256 248 G HA3 0.186 4.151 3.960 0.008 0.000 0.256 248 G C -1.116 173.947 174.900 0.272 0.000 1.259 248 G CA 0.165 45.417 45.100 0.252 0.000 0.943 248 G HN 0.413 nan 8.290 nan 0.000 0.479 249 Y N 0.928 121.407 120.300 0.299 0.000 2.553 249 Y HA 0.479 5.033 4.550 0.006 0.000 0.347 249 Y C 0.538 176.614 175.900 0.294 0.000 1.019 249 Y CA -1.094 57.206 58.100 0.332 0.000 1.032 249 Y CB 2.025 40.658 38.460 0.288 0.000 1.284 249 Y HN 0.341 nan 8.280 nan 0.000 0.466 250 R N 1.192 122.005 120.500 0.522 0.000 2.349 250 R HA 0.389 4.734 4.340 0.008 0.000 0.299 250 R C -0.432 176.077 176.300 0.349 0.000 1.027 250 R CA -0.410 55.910 56.100 0.367 0.000 0.958 250 R CB 1.840 32.331 30.300 0.317 0.000 1.047 250 R HN 0.645 nan 8.270 nan 0.000 0.468 251 T N 2.200 116.886 114.554 0.220 0.000 2.944 251 T HA 0.599 4.954 4.350 0.008 0.000 0.284 251 T C -0.388 174.243 174.700 -0.114 0.000 1.010 251 T CA -0.599 61.620 62.100 0.199 0.000 1.025 251 T CB 0.752 69.739 68.868 0.198 0.000 1.079 251 T HN 0.278 nan 8.240 nan 0.000 0.516 252 L N 3.119 124.031 121.223 -0.517 0.000 2.341 252 L HA 0.520 4.865 4.340 0.008 0.000 0.278 252 L C -0.562 175.864 176.870 -0.739 0.000 1.005 252 L CA -1.048 53.294 54.840 -0.830 0.000 0.818 252 L CB 1.848 43.046 42.059 -1.435 0.000 1.259 252 L HN 0.572 nan 8.230 nan 0.000 0.418 253 D N 3.144 123.232 120.400 -0.521 0.000 2.193 253 D HA 0.400 5.045 4.640 0.008 0.000 0.244 253 D C -0.850 175.177 176.300 -0.456 0.000 1.064 253 D CA 0.005 53.787 54.000 -0.363 0.000 0.845 253 D CB 1.814 42.534 40.800 -0.133 0.000 1.148 253 D HN 0.118 nan 8.370 nan 0.000 0.464 254 F N 1.489 121.386 119.950 -0.088 0.000 2.388 254 F HA 0.208 4.742 4.527 0.012 0.000 0.358 254 F C 1.016 176.721 175.800 -0.157 0.000 1.122 254 F CA -0.911 56.957 58.000 -0.221 0.000 1.056 254 F CB 1.525 40.072 39.000 -0.754 0.000 1.155 254 F HN -0.144 nan 8.300 nan 0.000 0.461 255 K N 5.313 125.848 120.400 0.224 0.000 2.264 255 K HA 0.214 4.539 4.320 0.008 0.000 0.277 255 K C -0.617 176.195 176.600 0.352 0.000 1.067 255 K CA -0.426 56.002 56.287 0.235 0.000 0.900 255 K CB 0.957 33.630 32.500 0.288 0.000 1.124 255 K HN 0.703 nan 8.250 nan 0.000 0.469 256 K N 5.005 125.581 120.400 0.294 0.000 2.205 256 K HA 0.228 4.553 4.320 0.008 0.000 0.279 256 K C -0.881 175.943 176.600 0.374 0.000 1.027 256 K CA -0.392 56.119 56.287 0.374 0.000 0.932 256 K CB 0.381 33.057 32.500 0.293 0.000 1.032 256 K HN 0.479 nan 8.250 nan 0.000 0.466 257 F N -0.757 119.244 119.950 0.084 0.000 2.631 257 F HA 0.442 4.974 4.527 0.008 0.000 0.308 257 F C -1.009 174.799 175.800 0.014 0.000 1.097 257 F CA -1.049 56.963 58.000 0.021 0.000 0.952 257 F CB 1.733 40.714 39.000 -0.031 0.000 1.307 257 F HN 0.160 nan 8.300 nan 0.000 0.450 258 T N 1.943 116.566 114.554 0.116 0.000 2.779 258 T HA 0.360 4.714 4.350 0.008 0.000 0.280 258 T C -1.836 172.981 174.700 0.196 0.000 0.987 258 T CA -0.360 61.765 62.100 0.042 0.000 0.966 258 T CB 0.748 69.631 68.868 0.025 0.000 0.933 258 T HN 0.595 nan 8.240 nan 0.000 0.442 259 Y N 2.439 122.754 120.300 0.025 0.000 2.409 259 Y HA 0.523 5.078 4.550 0.008 0.000 0.339 259 Y C -0.020 175.927 175.900 0.079 0.000 1.033 259 Y CA -1.201 56.973 58.100 0.124 0.000 1.094 259 Y CB 1.674 40.266 38.460 0.220 0.000 1.210 259 Y HN 0.426 nan 8.280 nan 0.000 0.456 260 Q N 3.577 123.177 119.800 -0.334 0.000 2.377 260 Q HA 0.550 4.894 4.340 0.008 0.000 0.249 260 Q C 0.089 175.956 176.000 -0.221 0.000 1.005 260 Q CA 0.784 56.458 55.803 -0.216 0.000 0.912 260 Q CB 0.310 28.927 28.738 -0.201 0.000 1.223 260 Q HN 1.010 nan 8.270 nan 0.000 0.459 261 G N 3.079 111.889 108.800 0.016 0.000 2.384 261 G HA2 -0.156 3.808 3.960 0.008 0.000 0.200 261 G HA3 -0.156 3.808 3.960 0.008 0.000 0.200 261 G C -1.266 173.812 174.900 0.297 0.000 1.205 261 G CA -0.749 44.424 45.100 0.122 0.000 1.116 261 G HN 0.549 nan 8.290 nan 0.000 0.547 262 Q N -0.248 119.760 119.800 0.347 0.000 2.372 262 Q HA 0.537 4.882 4.340 0.008 0.000 0.259 262 Q C 0.348 176.528 176.000 0.301 0.000 0.993 262 Q CA -0.812 55.185 55.803 0.324 0.000 0.854 262 Q CB 1.828 30.717 28.738 0.251 0.000 1.231 262 Q HN 0.596 nan 8.270 nan 0.000 0.462 263 Y N 3.609 123.940 120.300 0.052 0.000 2.263 263 Y HA -0.231 4.323 4.550 0.007 0.000 0.292 263 Y C 1.651 177.429 175.900 -0.204 0.000 1.130 263 Y CA 2.287 60.160 58.100 -0.377 0.000 1.179 263 Y CB 0.643 38.887 38.460 -0.360 0.000 0.998 263 Y HN 0.674 nan 8.280 nan 0.000 0.532 264 Q N -2.794 116.951 119.800 -0.092 0.000 2.089 264 Q HA 0.291 4.636 4.340 0.008 0.000 0.227 264 Q C 1.295 177.181 176.000 -0.190 0.000 0.774 264 Q CA 0.499 56.198 55.803 -0.173 0.000 0.960 264 Q CB 0.655 29.363 28.738 -0.049 0.000 1.179 264 Q HN 0.277 nan 8.270 nan 0.000 0.460 265 G N 1.317 109.999 108.800 -0.196 0.000 2.168 265 G HA2 -0.347 3.617 3.960 0.008 0.000 0.263 265 G HA3 -0.347 3.617 3.960 0.008 0.000 0.263 265 G C 0.197 174.598 174.900 -0.831 0.000 0.977 265 G CA 0.438 45.330 45.100 -0.347 0.000 0.659 265 G HN 0.927 nan 8.290 nan 0.000 0.533 266 C N -3.655 115.080 119.300 -0.942 0.000 3.288 266 C HA 0.911 5.375 4.460 0.008 0.000 0.318 266 C C 1.716 176.289 174.990 -0.695 0.000 1.356 266 C CA -0.197 58.300 59.018 -0.868 0.000 1.359 266 C CB 1.352 28.853 27.740 -0.398 0.000 1.688 266 C HN 1.478 nan 8.230 nan 0.000 0.467 267 A N 0.601 123.147 122.820 -0.457 0.000 1.898 267 A HA 0.369 4.694 4.320 0.008 0.000 0.216 267 A C 0.722 178.127 177.584 -0.299 0.000 1.181 267 A CA 1.851 53.596 52.037 -0.487 0.000 0.620 267 A CB -0.429 18.063 19.000 -0.846 0.000 0.819 267 A HN 1.402 nan 8.150 nan 0.000 0.442 268 V N -0.569 119.252 119.914 -0.155 0.000 2.612 268 V HA 0.502 4.627 4.120 0.008 0.000 0.301 268 V C -0.898 175.157 176.094 -0.064 0.000 1.059 268 V CA -0.308 61.972 62.300 -0.032 0.000 0.886 268 V CB 1.481 33.341 31.823 0.062 0.000 1.007 268 V HN 0.490 nan 8.190 nan 0.000 0.426 269 M N 4.958 124.539 119.600 -0.030 0.000 2.134 269 M HA 0.623 5.107 4.480 0.008 0.000 0.310 269 M C -0.827 175.427 176.300 -0.077 0.000 0.966 269 M CA -0.162 55.077 55.300 -0.103 0.000 0.922 269 M CB 1.322 33.854 32.600 -0.114 0.000 1.537 269 M HN 0.562 nan 8.290 nan 0.000 0.424 270 N N 3.537 122.162 118.700 -0.125 0.000 2.529 270 N HA 0.283 5.027 4.740 0.008 0.000 0.278 270 N C -1.748 173.657 175.510 -0.175 0.000 1.146 270 N CA 0.198 53.248 53.050 -0.001 0.000 0.980 270 N CB 0.462 38.922 38.487 -0.046 0.000 1.124 270 N HN 0.570 nan 8.380 nan 0.000 0.458 271 Y N 0.347 120.781 120.300 0.223 0.000 2.464 271 Y HA 0.238 4.792 4.550 0.007 0.000 0.326 271 Y C 0.844 176.843 175.900 0.166 0.000 0.969 271 Y CA -0.802 57.382 58.100 0.140 0.000 1.270 271 Y CB 0.796 39.300 38.460 0.073 0.000 1.103 271 Y HN 0.575 nan 8.280 nan 0.000 0.491 272 C N 0.065 119.494 119.300 0.215 0.000 2.446 272 C HA -0.060 4.404 4.460 0.008 0.000 0.279 272 C C 1.594 176.656 174.990 0.120 0.000 1.366 272 C CA 0.363 59.520 59.018 0.231 0.000 1.763 272 C CB -0.470 27.281 27.740 0.018 0.000 1.929 272 C HN 0.790 nan 8.230 nan 0.000 0.509 273 S N 0.308 116.045 115.700 0.061 0.000 2.576 273 S HA 0.167 4.642 4.470 0.008 0.000 0.276 273 S C 1.066 175.648 174.600 -0.029 0.000 1.339 273 S CA -0.291 57.910 58.200 0.001 0.000 1.039 273 S CB 0.961 64.159 63.200 -0.004 0.000 0.902 273 S HN 0.227 nan 8.310 nan 0.000 0.516 274 V N 3.914 123.803 119.914 -0.042 0.000 2.626 274 V HA -0.080 4.044 4.120 0.008 0.000 0.252 274 V C 1.874 177.926 176.094 -0.071 0.000 1.067 274 V CA 1.736 64.003 62.300 -0.055 0.000 1.081 274 V CB -0.485 31.316 31.823 -0.036 0.000 0.686 274 V HN 0.846 nan 8.190 nan 0.000 0.468 275 D N -0.025 120.336 120.400 -0.065 0.000 2.378 275 D HA -0.045 4.600 4.640 0.008 0.000 0.222 275 D C 0.450 176.670 176.300 -0.133 0.000 0.980 275 D CA 0.679 54.633 54.000 -0.076 0.000 0.907 275 D CB 0.280 41.048 40.800 -0.053 0.000 0.899 275 D HN 0.316 nan 8.370 nan 0.000 0.527 276 V N 2.262 122.063 119.914 -0.188 0.000 2.384 276 V HA 0.121 4.245 4.120 0.008 0.000 0.287 276 V C -1.438 174.396 176.094 -0.434 0.000 1.020 276 V CA -1.233 60.823 62.300 -0.408 0.000 0.850 276 V CB 2.105 33.637 31.823 -0.484 0.000 0.987 276 V HN -0.118 nan 8.190 nan 0.000 0.436 277 P HA -0.007 nan 4.420 nan 0.000 0.221 277 P C 0.155 177.367 177.300 -0.146 0.000 1.155 277 P CA 0.677 63.679 63.100 -0.163 0.000 0.812 277 P CB 0.088 31.813 31.700 0.041 0.000 0.801 278 Y N -2.321 117.832 120.300 -0.246 0.000 2.301 278 Y HA 0.504 5.061 4.550 0.012 0.000 0.328 278 Y C 1.784 177.544 175.900 -0.234 0.000 1.242 278 Y CA -0.586 57.180 58.100 -0.556 0.000 1.323 278 Y CB -0.737 37.207 38.460 -0.861 0.000 1.266 278 Y HN -0.389 nan 8.280 nan 0.000 0.527 279 T N 1.075 115.623 114.554 -0.011 0.000 3.044 279 T HA 0.167 4.521 4.350 0.008 0.000 0.255 279 T C -0.146 174.713 174.700 0.266 0.000 1.073 279 T CA 0.503 62.596 62.100 -0.012 0.000 1.125 279 T CB -0.146 68.626 68.868 -0.161 0.000 0.908 279 T HN 0.851 nan 8.240 nan 0.000 0.480 280 R N -0.721 119.980 120.500 0.335 0.000 2.828 280 R HA 0.424 4.769 4.340 0.008 0.000 0.280 280 R C -2.217 174.258 176.300 0.291 0.000 1.020 280 R CA -0.831 55.515 56.100 0.410 0.000 0.855 280 R CB 0.198 30.672 30.300 0.290 0.000 1.278 280 R HN 0.083 nan 8.270 nan 0.000 0.495 281 I N 1.309 122.056 120.570 0.296 0.000 2.465 281 I HA 0.379 4.554 4.170 0.008 0.000 0.291 281 I C -0.612 175.575 176.117 0.117 0.000 1.014 281 I CA -0.963 60.445 61.300 0.181 0.000 1.093 281 I CB 2.648 40.787 38.000 0.233 0.000 1.267 281 I HN 0.605 nan 8.210 nan 0.000 0.431 282 T N 4.748 119.322 114.554 0.033 0.000 2.779 282 T HA 0.239 4.593 4.350 0.008 0.000 0.280 282 T C -0.390 174.132 174.700 -0.296 0.000 0.987 282 T CA -0.484 61.547 62.100 -0.116 0.000 0.966 282 T CB 1.235 70.018 68.868 -0.142 0.000 0.933 282 T HN 0.513 nan 8.240 nan 0.000 0.442 283 E N 1.878 121.918 120.200 -0.266 0.000 2.070 283 E HA 0.209 4.563 4.350 0.008 0.000 0.261 283 E C 0.199 176.652 176.600 -0.245 0.000 0.926 283 E CA -0.412 55.860 56.400 -0.212 0.000 0.760 283 E CB 0.353 30.053 29.700 -0.001 0.000 1.133 283 E HN 0.688 nan 8.360 nan 0.000 0.420 284 H N 3.071 122.016 119.070 -0.208 0.000 2.422 284 H HA -0.183 4.378 4.556 0.007 0.000 0.298 284 H C 1.979 177.175 175.328 -0.219 0.000 1.098 284 H CA 2.131 58.066 56.048 -0.189 0.000 1.315 284 H CB 0.224 29.779 29.762 -0.345 0.000 1.382 284 H HN 0.488 nan 8.280 nan 0.000 0.523 285 K N 0.188 120.509 120.400 -0.132 0.000 2.211 285 K HA -0.213 4.111 4.320 0.008 0.000 0.204 285 K C 1.024 177.444 176.600 -0.301 0.000 1.047 285 K CA 1.625 57.786 56.287 -0.210 0.000 0.935 285 K CB -0.422 31.971 32.500 -0.178 0.000 0.728 285 K HN 0.356 nan 8.250 nan 0.000 0.452 286 Y N 0.117 120.266 120.300 -0.251 0.000 2.639 286 Y HA -0.020 4.534 4.550 0.008 0.000 0.297 286 Y C 1.128 176.855 175.900 -0.288 0.000 1.151 286 Y CA 0.794 58.736 58.100 -0.264 0.000 1.335 286 Y CB -0.081 38.198 38.460 -0.302 0.000 0.994 286 Y HN 0.017 nan 8.280 nan 0.000 0.548 287 F N -2.339 117.564 119.950 -0.079 0.000 2.743 287 F HA 0.053 4.584 4.527 0.007 0.000 0.297 287 F C 1.189 176.753 175.800 -0.392 0.000 1.131 287 F CA 0.266 58.108 58.000 -0.264 0.000 1.426 287 F CB 0.289 39.187 39.000 -0.170 0.000 1.116 287 F HN -0.313 nan 8.300 nan 0.000 0.583 288 S N 0.566 116.023 115.700 -0.406 0.000 2.257 288 S HA 0.216 4.690 4.470 0.008 0.000 0.191 288 S C -1.932 172.069 174.600 -0.998 0.000 1.386 288 S CA -0.941 56.556 58.200 -1.172 0.000 1.233 288 S CB 0.229 62.888 63.200 -0.903 0.000 1.138 288 S HN -0.076 nan 8.310 nan 0.000 0.483 289 P HA -0.028 nan 4.420 nan 0.000 0.228 289 P C 0.805 178.074 177.300 -0.052 0.000 1.151 289 P CA 0.481 63.507 63.100 -0.124 0.000 0.770 289 P CB -0.120 31.697 31.700 0.195 0.000 0.786 290 W N -0.562 120.766 121.300 0.047 0.000 3.139 290 W HA 0.289 4.954 4.660 0.008 0.000 0.260 290 W C -0.005 176.497 176.519 -0.027 0.000 1.312 290 W CA -0.295 57.062 57.345 0.020 0.000 1.606 290 W CB -0.705 28.779 29.460 0.039 0.000 1.118 290 W HN -0.138 nan 8.180 nan 0.000 0.675 291 E N 1.433 121.366 120.200 -0.445 0.000 2.202 291 E HA 0.312 4.667 4.350 0.008 0.000 0.272 291 E C -0.866 175.470 176.600 -0.441 0.000 0.951 291 E CA -0.910 55.254 56.400 -0.394 0.000 0.813 291 E CB 1.460 30.928 29.700 -0.386 0.000 1.151 291 E HN 0.019 nan 8.360 nan 0.000 0.398 292 Q N 1.930 121.424 119.800 -0.509 0.000 2.307 292 Q HA 0.321 4.665 4.340 0.008 0.000 0.262 292 Q C -1.056 174.535 176.000 -0.681 0.000 0.961 292 Q CA -0.394 55.144 55.803 -0.441 0.000 0.882 292 Q CB 1.375 29.970 28.738 -0.239 0.000 1.264 292 Q HN 0.394 nan 8.270 nan 0.000 0.446 293 H N 1.638 120.626 119.070 -0.137 0.000 2.589 293 H HA 0.165 4.726 4.556 0.008 0.000 0.351 293 H C -0.271 175.008 175.328 -0.081 0.000 1.074 293 H CA -0.564 55.418 56.048 -0.110 0.000 1.203 293 H CB 1.808 31.491 29.762 -0.133 0.000 1.558 293 H HN 0.664 nan 8.280 nan 0.000 0.522 294 D N 2.387 122.817 120.400 0.050 0.000 2.103 294 D HA -0.028 4.617 4.640 0.008 0.000 0.199 294 D C 1.348 177.664 176.300 0.026 0.000 0.978 294 D CA 0.824 54.835 54.000 0.019 0.000 0.829 294 D CB 0.323 41.124 40.800 0.002 0.000 0.981 294 D HN 0.631 nan 8.370 nan 0.000 0.464 295 G N -0.457 108.359 108.800 0.026 0.000 2.451 295 G HA2 0.401 4.365 3.960 0.008 0.000 0.303 295 G HA3 0.401 4.365 3.960 0.008 0.000 0.303 295 G C -0.827 174.077 174.900 0.007 0.000 1.166 295 G CA -0.188 44.919 45.100 0.011 0.000 0.884 295 G HN 0.074 nan 8.290 nan 0.000 0.514 296 S N -0.298 115.410 115.700 0.013 0.000 2.672 296 S HA 0.449 4.924 4.470 0.008 0.000 0.291 296 S C -0.646 173.893 174.600 -0.100 0.000 1.145 296 S CA -0.611 57.575 58.200 -0.024 0.000 1.013 296 S CB 1.387 64.630 63.200 0.072 0.000 1.017 296 S HN 0.527 nan 8.310 nan 0.000 0.487 297 V N 4.851 124.661 119.914 -0.173 0.000 2.461 297 V HA 0.432 4.556 4.120 0.008 0.000 0.275 297 V C 0.066 175.982 176.094 -0.297 0.000 1.047 297 V CA -0.392 61.762 62.300 -0.243 0.000 0.955 297 V CB 0.330 32.002 31.823 -0.251 0.000 0.988 297 V HN 1.024 nan 8.190 nan 0.000 0.471 298 C N 4.504 123.461 119.300 -0.572 0.000 2.634 298 C HA 0.623 5.088 4.460 0.008 0.000 0.313 298 C C -0.498 174.219 174.990 -0.454 0.000 1.198 298 C CA -1.159 57.438 59.018 -0.701 0.000 1.605 298 C CB 1.271 28.225 27.740 -1.310 0.000 2.196 298 C HN 0.808 nan 8.230 nan 0.000 0.486 299 Y N 0.823 121.006 120.300 -0.196 0.000 2.341 299 Y HA 0.365 4.920 4.550 0.008 0.000 0.338 299 Y C 0.392 176.368 175.900 0.126 0.000 0.965 299 Y CA -0.868 57.276 58.100 0.072 0.000 1.108 299 Y CB 1.300 39.883 38.460 0.205 0.000 1.180 299 Y HN 0.551 nan 8.280 nan 0.000 0.458 300 K N 3.141 123.755 120.400 0.357 0.000 2.276 300 K HA 0.125 4.450 4.320 0.008 0.000 0.283 300 K C -0.481 176.137 176.600 0.030 0.000 1.044 300 K CA -0.342 55.949 56.287 0.007 0.000 0.944 300 K CB 1.163 33.505 32.500 -0.263 0.000 1.012 300 K HN 0.597 nan 8.250 nan 0.000 0.472 301 E N 3.256 123.403 120.200 -0.088 0.000 2.151 301 E HA 0.202 4.557 4.350 0.008 0.000 0.275 301 E C -1.455 174.952 176.600 -0.322 0.000 0.936 301 E CA -0.724 55.640 56.400 -0.059 0.000 0.777 301 E CB 0.711 30.514 29.700 0.171 0.000 1.108 301 E HN 0.383 nan 8.360 nan 0.000 0.401 302 Y N 1.834 122.049 120.300 -0.142 0.000 2.350 302 Y HA 0.284 4.836 4.550 0.004 0.000 0.338 302 Y C 0.214 175.992 175.900 -0.203 0.000 0.961 302 Y CA -0.802 57.226 58.100 -0.120 0.000 1.100 302 Y CB 2.190 40.599 38.460 -0.086 0.000 1.179 302 Y HN 0.334 nan 8.280 nan 0.000 0.454 303 S N 4.894 120.573 115.700 -0.035 0.000 2.508 303 S HA 0.765 5.239 4.470 0.008 0.000 0.284 303 S C -0.557 174.026 174.600 -0.027 0.000 1.192 303 S CA -0.516 57.636 58.200 -0.081 0.000 1.070 303 S CB 0.554 63.668 63.200 -0.143 0.000 1.004 303 S HN 0.832 nan 8.310 nan 0.000 0.493 304 R N 2.393 122.890 120.500 -0.005 0.000 2.709 304 R HA 0.514 4.859 4.340 0.008 0.000 0.270 304 R C -1.396 174.948 176.300 0.073 0.000 1.038 304 R CA -0.637 55.480 56.100 0.028 0.000 0.872 304 R CB 0.475 30.782 30.300 0.010 0.000 1.259 304 R HN 0.716 nan 8.270 nan 0.000 0.473 305 A N 1.613 124.483 122.820 0.083 0.000 2.546 305 A HA 0.135 4.460 4.320 0.008 0.000 0.243 305 A C 0.256 177.910 177.584 0.117 0.000 1.063 305 A CA 0.018 52.124 52.037 0.115 0.000 0.757 305 A CB -0.169 18.886 19.000 0.092 0.000 0.991 305 A HN 0.683 nan 8.150 nan 0.000 0.503 306 C N 4.380 123.779 119.300 0.165 0.000 2.428 306 C HA 0.320 4.785 4.460 0.008 0.000 0.362 306 C C 0.929 175.975 174.990 0.093 0.000 1.114 306 C CA -0.429 58.680 59.018 0.152 0.000 1.473 306 C CB -2.404 25.473 27.740 0.228 0.000 2.003 306 C HN 0.984 nan 8.230 nan 0.000 0.526 307 E N 1.729 121.965 120.200 0.060 0.000 3.570 307 E HA 0.196 4.550 4.350 0.008 0.000 0.298 307 E C 0.092 176.695 176.600 0.005 0.000 1.489 307 E CA 0.140 56.556 56.400 0.028 0.000 1.457 307 E CB 0.456 30.170 29.700 0.023 0.000 1.247 307 E HN 0.702 nan 8.360 nan 0.000 0.778 308 E N 1.122 121.317 120.200 -0.008 0.000 2.200 308 E HA 0.236 4.591 4.350 0.008 0.000 0.283 308 E C -0.390 176.214 176.600 0.007 0.000 1.015 308 E CA -0.142 56.246 56.400 -0.021 0.000 0.819 308 E CB 0.686 30.369 29.700 -0.029 0.000 1.081 308 E HN 0.382 nan 8.360 nan 0.000 0.397 309 N N 1.633 120.343 118.700 0.016 0.000 2.993 309 N HA -0.118 4.626 4.740 0.008 0.000 0.207 309 N C -1.212 174.320 175.510 0.037 0.000 0.916 309 N CA 0.507 53.575 53.050 0.029 0.000 1.033 309 N CB -0.420 38.084 38.487 0.027 0.000 1.028 309 N HN 0.522 nan 8.380 nan 0.000 0.565 310 D N 1.141 121.563 120.400 0.037 0.000 2.264 310 D HA 0.335 4.979 4.640 0.008 0.000 0.249 310 D C 1.025 177.349 176.300 0.041 0.000 1.070 310 D CA -0.210 53.828 54.000 0.063 0.000 0.912 310 D CB 1.050 41.899 40.800 0.081 0.000 1.193 310 D HN 0.152 nan 8.370 nan 0.000 0.427 311 I N 3.457 124.071 120.570 0.073 0.000 2.598 311 I HA 0.027 4.202 4.170 0.008 0.000 0.284 311 I C -1.912 174.119 176.117 -0.144 0.000 1.140 311 I CA -1.265 59.990 61.300 -0.075 0.000 1.420 311 I CB 0.328 38.260 38.000 -0.112 0.000 1.387 311 I HN 0.006 nan 8.210 nan 0.000 0.553 312 P HA 0.125 nan 4.420 nan 0.000 0.281 312 P C -0.920 176.155 177.300 -0.375 0.000 1.252 312 P CA 0.230 63.050 63.100 -0.466 0.000 0.778 312 P CB 0.878 31.905 31.700 -1.122 0.000 0.895 313 Y N 1.626 121.965 120.300 0.066 0.000 2.891 313 Y HA 0.246 4.801 4.550 0.008 0.000 0.228 313 Y C 0.645 176.696 175.900 0.252 0.000 1.000 313 Y CA 0.618 58.734 58.100 0.026 0.000 1.491 313 Y CB -0.060 38.270 38.460 -0.217 0.000 1.394 313 Y HN 0.183 nan 8.280 nan 0.000 0.477 314 Y N 2.766 123.484 120.300 0.697 0.000 2.342 314 Y HA 0.354 4.907 4.550 0.006 0.000 0.338 314 Y C -2.419 173.754 175.900 0.456 0.000 0.965 314 Y CA -3.124 55.313 58.100 0.560 0.000 1.159 314 Y CB 0.882 39.535 38.460 0.321 0.000 1.157 314 Y HN -0.068 nan 8.280 nan 0.000 0.486 315 P HA 0.153 nan 4.420 nan 0.000 0.282 315 P C -0.419 176.830 177.300 -0.084 0.000 1.262 315 P CA -0.062 62.772 63.100 -0.444 0.000 0.773 315 P CB 0.948 32.101 31.700 -0.911 0.000 0.879 316 I N 4.730 125.317 120.570 0.029 0.000 2.517 316 I HA 0.118 4.293 4.170 0.008 0.000 0.285 316 I C 1.438 177.513 176.117 -0.070 0.000 1.106 316 I CA 0.406 61.707 61.300 0.001 0.000 1.402 316 I CB 0.068 38.147 38.000 0.130 0.000 1.399 316 I HN 0.147 nan 8.210 nan 0.000 0.535 317 R N 5.519 125.915 120.500 -0.172 0.000 2.989 317 R HA 0.217 4.561 4.340 0.008 0.000 0.340 317 R C -0.331 175.933 176.300 -0.060 0.000 1.205 317 R CA -0.508 55.521 56.100 -0.118 0.000 1.235 317 R CB 0.422 30.584 30.300 -0.230 0.000 1.394 317 R HN 0.577 nan 8.270 nan 0.000 0.598 318 Q N 0.020 119.803 119.800 -0.028 0.000 2.298 318 Q HA 0.241 4.585 4.340 0.008 0.000 0.181 318 Q C 1.386 177.390 176.000 0.007 0.000 1.004 318 Q CA -0.532 55.254 55.803 -0.028 0.000 1.050 318 Q CB 0.342 29.058 28.738 -0.037 0.000 1.254 318 Q HN 0.121 nan 8.270 nan 0.000 0.531 319 M N 0.532 120.132 119.600 0.000 0.000 2.082 319 M HA -0.197 4.287 4.480 0.008 0.000 0.258 319 M C 1.910 178.220 176.300 0.017 0.000 1.071 319 M CA 2.427 57.730 55.300 0.005 0.000 1.103 319 M CB -0.949 31.649 32.600 -0.003 0.000 1.307 319 M HN 0.897 nan 8.290 nan 0.000 0.409 320 G N -0.606 108.206 108.800 0.021 0.000 2.469 320 G HA2 -0.254 3.711 3.960 0.008 0.000 0.219 320 G HA3 -0.254 3.711 3.960 0.008 0.000 0.219 320 G C 1.205 176.133 174.900 0.045 0.000 1.150 320 G CA 1.453 46.570 45.100 0.028 0.000 0.763 320 G HN 0.425 nan 8.290 nan 0.000 0.561 321 E N -0.130 120.115 120.200 0.076 0.000 2.028 321 E HA 0.010 4.364 4.350 0.008 0.000 0.190 321 E C 2.721 179.391 176.600 0.117 0.000 0.984 321 E CA 0.834 57.307 56.400 0.122 0.000 0.800 321 E CB -0.239 29.602 29.700 0.235 0.000 0.758 321 E HN 0.198 nan 8.360 nan 0.000 0.448 322 M N 0.394 120.065 119.600 0.119 0.000 2.149 322 M HA -0.081 4.404 4.480 0.008 0.000 0.261 322 M C 2.265 178.582 176.300 0.027 0.000 1.064 322 M CA 1.548 56.901 55.300 0.088 0.000 1.102 322 M CB -1.299 31.335 32.600 0.057 0.000 1.369 322 M HN 0.171 nan 8.290 nan 0.000 0.408 323 A N 0.227 123.052 122.820 0.007 0.000 1.877 323 A HA -0.143 4.181 4.320 0.008 0.000 0.216 323 A C 2.357 179.904 177.584 -0.062 0.000 1.186 323 A CA 1.362 53.380 52.037 -0.032 0.000 0.620 323 A CB -0.913 18.069 19.000 -0.030 0.000 0.822 323 A HN 0.479 nan 8.150 nan 0.000 0.443 324 L N -0.993 120.212 121.223 -0.030 0.000 2.109 324 L HA -0.108 4.237 4.340 0.008 0.000 0.207 324 L C 2.489 179.357 176.870 -0.005 0.000 1.086 324 L CA 1.521 56.336 54.840 -0.041 0.000 0.760 324 L CB -0.285 41.799 42.059 0.043 0.000 0.910 324 L HN 0.485 nan 8.230 nan 0.000 0.437 325 L N 0.462 121.714 121.223 0.047 0.000 2.013 325 L HA -0.270 4.074 4.340 0.008 0.000 0.212 325 L C 2.321 179.215 176.870 0.041 0.000 1.073 325 L CA 1.978 56.876 54.840 0.095 0.000 0.753 325 L CB -0.626 41.478 42.059 0.075 0.000 0.890 325 L HN 0.207 nan 8.230 nan 0.000 0.432 326 E N -0.093 120.085 120.200 -0.036 0.000 2.171 326 E HA -0.244 4.111 4.350 0.008 0.000 0.197 326 E C 2.088 178.590 176.600 -0.164 0.000 0.997 326 E CA 1.473 57.823 56.400 -0.083 0.000 0.810 326 E CB -0.100 29.549 29.700 -0.085 0.000 0.738 326 E HN 0.522 nan 8.360 nan 0.000 0.467 327 K N -0.969 119.244 120.400 -0.311 0.000 2.025 327 K HA -0.151 4.173 4.320 0.008 0.000 0.207 327 K C 2.237 178.599 176.600 -0.397 0.000 1.049 327 K CA 1.566 57.483 56.287 -0.618 0.000 0.933 327 K CB -0.379 31.353 32.500 -1.281 0.000 0.714 327 K HN 0.303 nan 8.250 nan 0.000 0.438 328 Y N 0.997 121.248 120.300 -0.082 0.000 2.145 328 Y HA -0.210 4.344 4.550 0.007 0.000 0.286 328 Y C 2.290 178.128 175.900 -0.104 0.000 1.145 328 Y CA 0.360 58.415 58.100 -0.074 0.000 1.148 328 Y CB -0.273 38.193 38.460 0.009 0.000 0.981 328 Y HN -0.074 nan 8.280 nan 0.000 0.507 329 L N -0.007 121.273 121.223 0.096 0.000 2.051 329 L HA -0.280 4.064 4.340 0.008 0.000 0.214 329 L C 2.536 179.450 176.870 0.073 0.000 1.076 329 L CA 2.320 57.203 54.840 0.072 0.000 0.758 329 L CB -1.169 40.877 42.059 -0.021 0.000 0.890 329 L HN 0.340 nan 8.230 nan 0.000 0.433 330 S N -2.423 113.277 115.700 0.001 0.000 2.501 330 S HA 0.001 4.476 4.470 0.008 0.000 0.220 330 S C 1.999 176.605 174.600 0.010 0.000 0.997 330 S CA 0.136 58.341 58.200 0.009 0.000 0.919 330 S CB -0.392 62.794 63.200 -0.024 0.000 0.778 330 S HN 0.373 nan 8.310 nan 0.000 0.523 331 L N 1.025 122.223 121.223 -0.042 0.000 2.027 331 L HA -0.023 4.322 4.340 0.008 0.000 0.206 331 L C 3.146 180.029 176.870 0.023 0.000 1.074 331 L CA 1.467 56.251 54.840 -0.093 0.000 0.745 331 L CB -0.737 41.068 42.059 -0.423 0.000 0.898 331 L HN 0.512 nan 8.230 nan 0.000 0.433 332 A N -0.415 122.450 122.820 0.075 0.000 1.897 332 A HA -0.173 4.152 4.320 0.008 0.000 0.215 332 A C 1.998 179.737 177.584 0.259 0.000 1.181 332 A CA 1.148 53.351 52.037 0.277 0.000 0.620 332 A CB -0.390 18.755 19.000 0.240 0.000 0.821 332 A HN 0.437 nan 8.150 nan 0.000 0.443 333 E N -0.093 120.252 120.200 0.242 0.000 2.401 333 E HA -0.154 4.200 4.350 0.008 0.000 0.199 333 E C 0.813 177.493 176.600 0.134 0.000 1.023 333 E CA 0.858 57.382 56.400 0.206 0.000 0.859 333 E CB -0.259 29.560 29.700 0.197 0.000 0.780 333 E HN 0.612 nan 8.360 nan 0.000 0.523 334 N N 0.558 119.332 118.700 0.124 0.000 2.398 334 N HA -0.009 4.736 4.740 0.008 0.000 0.188 334 N C -0.074 175.498 175.510 0.103 0.000 1.122 334 N CA 0.196 53.306 53.050 0.101 0.000 0.866 334 N CB 0.397 38.938 38.487 0.091 0.000 0.970 334 N HN 0.059 nan 8.380 nan 0.000 0.462 335 E N -1.289 118.982 120.200 0.119 0.000 2.343 335 E HA 0.205 4.559 4.350 0.008 0.000 0.269 335 E C 0.539 177.147 176.600 0.014 0.000 1.047 335 E CA 0.130 56.580 56.400 0.083 0.000 0.874 335 E CB 0.964 30.721 29.700 0.096 0.000 1.033 335 E HN 0.005 nan 8.360 nan 0.000 0.409 336 T N 1.870 116.418 114.554 -0.009 0.000 3.033 336 T HA 0.114 4.469 4.350 0.008 0.000 0.248 336 T C 0.259 174.932 174.700 -0.045 0.000 1.040 336 T CA 0.211 62.304 62.100 -0.011 0.000 1.133 336 T CB 0.198 69.073 68.868 0.012 0.000 0.895 336 T HN 0.307 nan 8.240 nan 0.000 0.465 337 N N 1.031 119.643 118.700 -0.146 0.000 2.642 337 N HA 0.421 5.166 4.740 0.008 0.000 0.308 337 N C -1.285 173.740 175.510 -0.808 0.000 1.914 337 N CA 0.000 52.903 53.050 -0.245 0.000 0.893 337 N CB 1.479 39.905 38.487 -0.101 0.000 1.322 337 N HN 0.375 nan 8.380 nan 0.000 0.490 338 I N -0.240 119.805 120.570 -0.876 0.000 2.752 338 I HA 0.340 4.515 4.170 0.008 0.000 0.295 338 I C -1.287 174.304 176.117 -0.876 0.000 1.219 338 I CA -0.279 60.355 61.300 -1.110 0.000 1.030 338 I CB 2.284 39.709 38.000 -0.958 0.000 1.259 338 I HN -0.162 nan 8.210 nan 0.000 0.423 339 T N 6.695 120.746 114.554 -0.838 0.000 2.840 339 T HA 0.513 4.868 4.350 0.008 0.000 0.287 339 T C -0.811 173.567 174.700 -0.536 0.000 0.991 339 T CA -0.181 61.629 62.100 -0.484 0.000 0.964 339 T CB 0.599 69.455 68.868 -0.020 0.000 0.954 339 T HN 0.215 nan 8.240 nan 0.000 0.438 340 F N 2.288 122.003 119.950 -0.391 0.000 2.410 340 F HA 0.622 5.154 4.527 0.009 0.000 0.348 340 F C 0.408 176.213 175.800 0.008 0.000 1.106 340 F CA -0.610 57.267 58.000 -0.205 0.000 1.163 340 F CB 0.897 39.739 39.000 -0.263 0.000 1.129 340 F HN 0.178 nan 8.300 nan 0.000 0.516 341 V N 1.462 121.526 119.914 0.251 0.000 3.078 341 V HA 0.911 5.036 4.120 0.008 0.000 0.311 341 V C 0.154 176.347 176.094 0.165 0.000 1.138 341 V CA -0.453 61.967 62.300 0.199 0.000 1.007 341 V CB 1.685 33.584 31.823 0.127 0.000 1.045 341 V HN 1.118 nan 8.190 nan 0.000 0.432 342 G N 2.728 111.607 108.800 0.131 0.000 2.757 342 G HA2 -0.151 3.814 3.960 0.008 0.000 0.638 342 G HA3 -0.151 3.814 3.960 0.008 0.000 0.638 342 G C 0.455 175.420 174.900 0.109 0.000 1.344 342 G CA 0.376 45.528 45.100 0.087 0.000 0.855 342 G HN 1.201 nan 8.290 nan 0.000 0.537 343 R N -0.493 120.049 120.500 0.069 0.000 2.139 343 R HA -0.043 4.302 4.340 0.008 0.000 0.243 343 R C 2.220 178.638 176.300 0.196 0.000 1.145 343 R CA 2.239 58.397 56.100 0.095 0.000 0.976 343 R CB -0.361 29.958 30.300 0.031 0.000 0.866 343 R HN 0.515 nan 8.270 nan 0.000 0.449 344 L N 0.056 121.376 121.223 0.163 0.000 2.253 344 L HA 0.235 4.580 4.340 0.008 0.000 0.205 344 L C 2.663 179.676 176.870 0.240 0.000 1.078 344 L CA 0.695 55.661 54.840 0.211 0.000 0.805 344 L CB -0.441 41.665 42.059 0.079 0.000 0.963 344 L HN 0.377 nan 8.230 nan 0.000 0.459 345 G N -0.157 108.779 108.800 0.226 0.000 2.498 345 G HA2 -0.195 3.770 3.960 0.008 0.000 0.219 345 G HA3 -0.195 3.770 3.960 0.008 0.000 0.219 345 G C 1.387 176.495 174.900 0.348 0.000 1.119 345 G CA 1.503 46.795 45.100 0.319 0.000 0.766 345 G HN 0.463 nan 8.290 nan 0.000 0.552 346 T N -5.838 108.907 114.554 0.319 0.000 3.087 346 T HA 0.154 4.508 4.350 0.008 0.000 0.283 346 T C 0.807 175.680 174.700 0.289 0.000 0.956 346 T CA 0.126 62.407 62.100 0.301 0.000 0.894 346 T CB 0.073 69.105 68.868 0.272 0.000 1.160 346 T HN 0.538 nan 8.240 nan 0.000 0.532 347 Y N 2.257 122.649 120.300 0.155 0.000 4.032 347 Y HA -0.245 4.308 4.550 0.006 0.000 0.230 347 Y C -0.329 175.632 175.900 0.102 0.000 1.202 347 Y CA -0.129 58.056 58.100 0.142 0.000 1.878 347 Y CB -2.036 36.477 38.460 0.090 0.000 1.586 347 Y HN 0.462 nan 8.280 nan 0.000 0.673 348 R N 0.005 120.541 120.500 0.060 0.000 2.832 348 R HA 0.491 4.835 4.340 0.008 0.000 0.271 348 R C -1.023 175.337 176.300 0.100 0.000 0.996 348 R CA -0.929 55.177 56.100 0.010 0.000 0.977 348 R CB 1.478 31.808 30.300 0.050 0.000 1.168 348 R HN 0.203 nan 8.270 nan 0.000 0.482 349 Y N 2.578 122.912 120.300 0.057 0.000 2.404 349 Y HA 0.351 4.906 4.550 0.009 0.000 0.344 349 Y C -1.097 174.883 175.900 0.132 0.000 0.995 349 Y CA -0.241 57.952 58.100 0.155 0.000 1.201 349 Y CB 0.434 39.032 38.460 0.231 0.000 1.151 349 Y HN 0.333 nan 8.280 nan 0.000 0.517 350 L N 6.039 126.978 121.223 -0.473 0.000 2.346 350 L HA 0.397 4.742 4.340 0.008 0.000 0.274 350 L C -0.434 176.142 176.870 -0.491 0.000 1.007 350 L CA -1.107 53.554 54.840 -0.298 0.000 0.818 350 L CB 1.560 43.547 42.059 -0.120 0.000 1.284 350 L HN 0.589 nan 8.230 nan 0.000 0.424 351 D N 1.225 121.505 120.400 -0.200 0.000 2.383 351 D HA 0.250 4.894 4.640 0.008 0.000 0.248 351 D C 0.954 177.135 176.300 -0.198 0.000 1.170 351 D CA -0.288 53.620 54.000 -0.154 0.000 0.977 351 D CB 1.311 42.094 40.800 -0.028 0.000 1.120 351 D HN 0.459 nan 8.370 nan 0.000 0.481 352 M N 0.346 119.797 119.600 -0.249 0.000 2.117 352 M HA -0.160 4.325 4.480 0.008 0.000 0.262 352 M C 1.589 177.711 176.300 -0.297 0.000 1.065 352 M CA 1.315 56.450 55.300 -0.275 0.000 1.114 352 M CB -0.157 32.316 32.600 -0.212 0.000 1.361 352 M HN 0.437 nan 8.290 nan 0.000 0.408 353 D N -0.057 120.112 120.400 -0.386 0.000 2.123 353 D HA -0.105 4.540 4.640 0.008 0.000 0.200 353 D C 1.804 178.034 176.300 -0.117 0.000 0.976 353 D CA 1.313 55.161 54.000 -0.254 0.000 0.831 353 D CB -0.602 39.911 40.800 -0.478 0.000 0.974 353 D HN 0.249 nan 8.370 nan 0.000 0.469 354 V N 1.245 121.092 119.914 -0.111 0.000 2.427 354 V HA -0.190 3.934 4.120 0.008 0.000 0.248 354 V C 2.725 178.789 176.094 -0.050 0.000 1.051 354 V CA 1.952 64.225 62.300 -0.046 0.000 1.048 354 V CB -0.855 30.960 31.823 -0.012 0.000 0.666 354 V HN 0.288 nan 8.190 nan 0.000 0.456 355 T N 0.644 115.150 114.554 -0.080 0.000 2.635 355 T HA -0.197 4.158 4.350 0.008 0.000 0.267 355 T C 1.815 176.479 174.700 -0.060 0.000 1.040 355 T CA 2.092 64.159 62.100 -0.055 0.000 1.156 355 T CB -0.299 68.548 68.868 -0.035 0.000 0.863 355 T HN 0.363 nan 8.240 nan 0.000 0.430 356 I N 1.202 121.705 120.570 -0.111 0.000 2.202 356 I HA -0.152 4.023 4.170 0.008 0.000 0.242 356 I C 2.926 178.952 176.117 -0.152 0.000 1.091 356 I CA 0.984 62.195 61.300 -0.149 0.000 1.368 356 I CB -0.601 37.284 38.000 -0.193 0.000 1.058 356 I HN 0.188 nan 8.210 nan 0.000 0.410 357 A N 0.775 123.538 122.820 -0.094 0.000 1.869 357 A HA -0.307 4.018 4.320 0.008 0.000 0.218 357 A C 2.219 179.776 177.584 -0.046 0.000 1.203 357 A CA 2.269 54.272 52.037 -0.056 0.000 0.638 357 A CB -0.852 18.141 19.000 -0.013 0.000 0.831 357 A HN 0.489 nan 8.150 nan 0.000 0.450 358 E N -0.792 119.392 120.200 -0.028 0.000 2.268 358 E HA -0.031 4.323 4.350 0.008 0.000 0.195 358 E C 2.137 178.722 176.600 -0.025 0.000 0.995 358 E CA 0.711 57.108 56.400 -0.005 0.000 0.836 358 E CB -0.209 29.504 29.700 0.022 0.000 0.763 358 E HN 0.653 nan 8.360 nan 0.000 0.491 359 A N 0.704 123.486 122.820 -0.063 0.000 1.975 359 A HA -0.012 4.313 4.320 0.008 0.000 0.215 359 A C 2.078 179.582 177.584 -0.133 0.000 1.170 359 A CA 0.391 52.367 52.037 -0.102 0.000 0.656 359 A CB -0.220 18.719 19.000 -0.102 0.000 0.821 359 A HN 0.100 nan 8.150 nan 0.000 0.449 360 L N -0.460 120.679 121.223 -0.140 0.000 2.093 360 L HA -0.136 4.209 4.340 0.008 0.000 0.208 360 L C 2.628 179.461 176.870 -0.062 0.000 1.085 360 L CA 1.678 56.441 54.840 -0.127 0.000 0.755 360 L CB -0.380 41.584 42.059 -0.157 0.000 0.904 360 L HN 0.428 nan 8.230 nan 0.000 0.435 361 K N -0.040 120.336 120.400 -0.040 0.000 2.062 361 K HA -0.126 4.199 4.320 0.008 0.000 0.205 361 K C 2.004 178.610 176.600 0.010 0.000 1.051 361 K CA 1.655 57.941 56.287 -0.003 0.000 0.941 361 K CB -0.027 32.481 32.500 0.013 0.000 0.719 361 K HN 0.166 nan 8.250 nan 0.000 0.440 362 T N 1.224 115.776 114.554 -0.004 0.000 2.665 362 T HA -0.176 4.178 4.350 0.008 0.000 0.268 362 T C 1.896 176.594 174.700 -0.004 0.000 1.035 362 T CA 1.703 63.812 62.100 0.015 0.000 1.151 362 T CB -0.336 68.515 68.868 -0.028 0.000 0.862 362 T HN 0.431 nan 8.240 nan 0.000 0.438 363 A N 1.095 123.856 122.820 -0.098 0.000 1.933 363 A HA -0.126 4.198 4.320 0.008 0.000 0.218 363 A C 2.237 179.849 177.584 0.047 0.000 1.175 363 A CA 1.833 53.822 52.037 -0.080 0.000 0.628 363 A CB -0.560 18.362 19.000 -0.129 0.000 0.814 363 A HN 0.626 nan 8.150 nan 0.000 0.444 364 E N -0.007 120.210 120.200 0.028 0.000 2.072 364 E HA -0.127 4.228 4.350 0.008 0.000 0.191 364 E C 1.908 178.537 176.600 0.049 0.000 0.985 364 E CA 1.459 57.882 56.400 0.039 0.000 0.801 364 E CB -0.122 29.593 29.700 0.025 0.000 0.750 364 E HN 0.325 nan 8.360 nan 0.000 0.452 365 V N 0.753 120.705 119.914 0.064 0.000 2.255 365 V HA -0.272 3.853 4.120 0.008 0.000 0.247 365 V C 2.225 178.366 176.094 0.078 0.000 1.051 365 V CA 2.158 64.500 62.300 0.071 0.000 1.018 365 V CB -0.815 31.062 31.823 0.091 0.000 0.641 365 V HN 0.410 nan 8.190 nan 0.000 0.445 366 Y N 0.433 120.738 120.300 0.008 0.000 2.128 366 Y HA -0.250 4.304 4.550 0.008 0.000 0.284 366 Y C 2.233 178.115 175.900 -0.030 0.000 1.154 366 Y CA 1.747 59.839 58.100 -0.014 0.000 1.149 366 Y CB -0.383 38.124 38.460 0.079 0.000 0.976 366 Y HN 0.134 nan 8.280 nan 0.000 0.505 367 L N 0.071 121.286 121.223 -0.014 0.000 1.989 367 L HA -0.313 4.031 4.340 0.008 0.000 0.211 367 L C 2.378 179.189 176.870 -0.099 0.000 1.071 367 L CA 2.053 56.857 54.840 -0.061 0.000 0.749 367 L CB -0.954 41.142 42.059 0.061 0.000 0.890 367 L HN 0.313 nan 8.230 nan 0.000 0.431 368 N N -0.130 118.539 118.700 -0.051 0.000 2.060 368 N HA -0.279 4.465 4.740 0.008 0.000 0.195 368 N C 1.982 177.439 175.510 -0.089 0.000 1.028 368 N CA 1.910 54.931 53.050 -0.047 0.000 0.861 368 N CB -0.110 38.367 38.487 -0.015 0.000 1.029 368 N HN 0.363 nan 8.380 nan 0.000 0.428 369 S N -0.423 115.197 115.700 -0.133 0.000 2.440 369 S HA -0.139 4.336 4.470 0.008 0.000 0.240 369 S C 1.802 176.283 174.600 -0.197 0.000 1.014 369 S CA 1.035 59.140 58.200 -0.159 0.000 0.980 369 S CB -0.535 62.555 63.200 -0.184 0.000 0.775 369 S HN 0.399 nan 8.310 nan 0.000 0.499 370 L N 1.236 122.309 121.223 -0.251 0.000 2.200 370 L HA 0.040 4.384 4.340 0.008 0.000 0.200 370 L C 3.214 180.028 176.870 -0.094 0.000 1.072 370 L CA 1.248 55.968 54.840 -0.199 0.000 0.787 370 L CB -1.353 40.559 42.059 -0.245 0.000 0.957 370 L HN 0.521 nan 8.230 nan 0.000 0.459 371 T N -1.482 113.030 114.554 -0.070 0.000 2.803 371 T HA -0.149 4.206 4.350 0.008 0.000 0.269 371 T C 1.376 176.058 174.700 -0.030 0.000 1.052 371 T CA 1.531 63.611 62.100 -0.032 0.000 1.136 371 T CB -0.553 68.305 68.868 -0.018 0.000 0.864 371 T HN 0.452 nan 8.240 nan 0.000 0.467 372 E N 2.063 122.238 120.200 -0.041 0.000 3.753 372 E HA 0.328 4.682 4.350 0.008 0.000 0.554 372 E C 1.435 178.016 176.600 -0.032 0.000 0.301 372 E CA 0.312 56.694 56.400 -0.030 0.000 3.317 372 E CB -0.504 29.180 29.700 -0.028 0.000 2.350 372 E HN 0.583 nan 8.360 nan 0.000 0.382 373 N N -0.340 118.342 118.700 -0.029 0.000 2.118 373 N HA 0.009 4.754 4.740 0.008 0.000 0.226 373 N C -0.563 174.931 175.510 -0.026 0.000 1.305 373 N CA 0.064 53.100 53.050 -0.022 0.000 0.890 373 N CB 0.834 39.315 38.487 -0.011 0.000 1.118 373 N HN 0.486 nan 8.380 nan 0.000 0.511 374 Q N 1.449 121.226 119.800 -0.039 0.000 2.266 374 Q HA 0.505 4.850 4.340 0.008 0.000 0.261 374 Q C -2.551 173.431 176.000 -0.031 0.000 0.985 374 Q CA -1.855 53.932 55.803 -0.026 0.000 0.873 374 Q CB 1.640 30.367 28.738 -0.020 0.000 1.306 374 Q HN 0.174 nan 8.270 nan 0.000 0.447 375 P HA 0.044 nan 4.420 nan 0.000 0.276 375 P C -0.967 176.342 177.300 0.015 0.000 1.235 375 P CA -0.406 62.699 63.100 0.009 0.000 0.772 375 P CB 0.453 32.169 31.700 0.026 0.000 0.871 376 M N 6.461 126.074 119.600 0.021 0.000 2.184 376 M HA 0.279 4.763 4.480 0.008 0.000 0.351 376 M C -2.248 174.104 176.300 0.086 0.000 1.395 376 M CA -2.208 53.119 55.300 0.044 0.000 1.117 376 M CB -0.095 32.505 32.600 -0.000 0.000 1.708 376 M HN 0.168 nan 8.290 nan 0.000 0.468 377 P HA 0.013 nan 4.420 nan 0.000 0.270 377 P C 0.334 177.669 177.300 0.058 0.000 1.223 377 P CA -0.278 62.875 63.100 0.089 0.000 0.785 377 P CB 0.513 32.280 31.700 0.113 0.000 0.923 378 V N 0.159 120.077 119.914 0.008 0.000 2.719 378 V HA -0.020 4.104 4.120 0.008 0.000 0.252 378 V C 0.714 176.562 176.094 -0.410 0.000 1.065 378 V CA 1.405 63.584 62.300 -0.202 0.000 1.086 378 V CB -0.967 30.746 31.823 -0.183 0.000 0.700 378 V HN 0.400 nan 8.190 nan 0.000 0.467 379 F N -1.505 118.532 119.950 0.144 0.000 2.556 379 F HA 0.433 4.965 4.527 0.008 0.000 0.314 379 F C 0.913 176.783 175.800 0.117 0.000 1.106 379 F CA -0.382 57.705 58.000 0.144 0.000 0.911 379 F CB 2.123 41.202 39.000 0.133 0.000 1.190 379 F HN -0.425 nan 8.300 nan 0.000 0.448 380 T N 1.433 116.172 114.554 0.308 0.000 3.001 380 T HA 0.254 4.608 4.350 0.008 0.000 0.251 380 T C -0.532 174.270 174.700 0.169 0.000 1.040 380 T CA 0.315 62.534 62.100 0.198 0.000 0.985 380 T CB 0.189 69.156 68.868 0.165 0.000 1.011 380 T HN 0.312 nan 8.240 nan 0.000 0.509 381 V N 1.246 121.279 119.914 0.199 0.000 3.114 381 V HA 0.710 4.835 4.120 0.008 0.000 0.308 381 V C -0.904 175.253 176.094 0.106 0.000 1.168 381 V CA -0.835 61.544 62.300 0.132 0.000 1.015 381 V CB 2.403 34.296 31.823 0.118 0.000 1.050 381 V HN 0.347 nan 8.190 nan 0.000 0.433 382 S N 3.877 119.609 115.700 0.053 0.000 2.586 382 S HA 0.743 5.217 4.470 0.008 0.000 0.274 382 S C -0.302 174.273 174.600 -0.042 0.000 1.281 382 S CA -0.482 57.718 58.200 -0.001 0.000 1.035 382 S CB 1.544 64.748 63.200 0.006 0.000 0.962 382 S HN 0.790 nan 8.310 nan 0.000 0.512 383 V N 0.000 119.842 119.914 -0.119 0.000 2.409 383 V HA 0.000 4.125 4.120 0.008 0.000 0.244 383 V CA 0.000 62.228 62.300 -0.120 0.000 1.235 383 V CB 0.000 31.672 31.823 -0.251 0.000 1.184 383 V HN 0.000 nan 8.190 nan 0.000 0.556