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 1zor_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEKVKVKNPI VELDGDEMAR VMWKMIKEKL ILPYLDIQLV YFDLGIKKRD DATA SEQUENCE ETDDQITIEA AKAIKKYGVG VKCATITPDA ERVKEYNLKK AWKSPNATIR DATA SEQUENCE AYLDGTVFRK PIMVKNVPPL VKRWKKPIII GRHAYGDIYN AVEAKVEGPA DATA SEQUENCE EVELVVRNKE NKTLLVHKFE GNGVVMAMHN LEKSIRSFAQ SCINYAISEK DATA SEQUENCE VDIWFATKDT ISKVYHAYFK DIFQEEVDKR KEELEKAGVN YRYMLIDDAA DATA SEQUENCE AQILRSEGGM LWACMNYEGD IMSDMIASGF GSLGLMTSVL VSPDGVYEFE DATA SEQUENCE AAHGTVRRHY YRYLKGEKTS TNPTASIFAW TGAIRKRGEL DGTPEVCEFA DATA SEQUENCE DKLEKAVINT IESGVITKDL QPFTEPPIDK YVTLEEFIDE VKKNLEKLL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.623 32.600 0.039 0.000 1.302 2 E N 3.715 123.912 120.200 -0.006 0.000 2.398 2 E HA 0.208 4.558 4.350 -0.000 0.000 0.263 2 E C -0.638 175.948 176.600 -0.024 0.000 1.046 2 E CA 0.072 56.459 56.400 -0.021 0.000 0.908 2 E CB 0.725 30.413 29.700 -0.019 0.000 0.963 2 E HN 0.507 nan 8.360 nan 0.000 0.431 3 K N 0.689 121.058 120.400 -0.052 0.000 2.355 3 K HA 0.144 4.464 4.320 -0.000 0.000 0.270 3 K C -0.165 176.391 176.600 -0.074 0.000 1.003 3 K CA -0.340 55.901 56.287 -0.077 0.000 0.957 3 K CB 0.643 33.077 32.500 -0.110 0.000 0.939 3 K HN 0.191 nan 8.250 nan 0.000 0.482 4 V N 3.766 123.617 119.914 -0.106 0.000 2.555 4 V HA 0.025 4.145 4.120 -0.000 0.000 0.286 4 V C 0.510 176.548 176.094 -0.094 0.000 1.044 4 V CA -0.269 61.976 62.300 -0.092 0.000 1.026 4 V CB 0.990 32.748 31.823 -0.110 0.000 0.981 4 V HN 0.539 nan 8.190 nan 0.000 0.480 5 K N 4.222 124.587 120.400 -0.058 0.000 2.312 5 K HA 0.307 4.627 4.320 -0.000 0.000 0.287 5 K C -0.894 175.682 176.600 -0.040 0.000 1.062 5 K CA -0.147 56.111 56.287 -0.048 0.000 0.934 5 K CB 1.226 33.706 32.500 -0.032 0.000 1.027 5 K HN 0.464 nan 8.250 nan 0.000 0.478 6 V N 6.136 126.025 119.914 -0.042 0.000 2.364 6 V HA 0.125 4.245 4.120 -0.000 0.000 0.272 6 V C 1.708 177.793 176.094 -0.015 0.000 1.036 6 V CA -0.385 61.900 62.300 -0.025 0.000 0.880 6 V CB 1.270 33.080 31.823 -0.022 0.000 0.991 6 V HN 0.788 nan 8.190 nan 0.000 0.460 7 K N 4.266 124.662 120.400 -0.006 0.000 1.985 7 K HA -0.069 4.251 4.320 -0.000 0.000 0.210 7 K C 0.739 177.346 176.600 0.011 0.000 1.047 7 K CA 1.261 57.550 56.287 0.002 0.000 0.932 7 K CB 0.160 32.664 32.500 0.007 0.000 0.716 7 K HN 0.674 nan 8.250 nan 0.000 0.439 8 N N 0.609 119.321 118.700 0.019 0.000 2.384 8 N HA 0.317 5.057 4.740 -0.000 0.000 0.301 8 N C -2.726 172.786 175.510 0.004 0.000 1.133 8 N CA -1.826 51.246 53.050 0.037 0.000 0.853 8 N CB 1.565 40.096 38.487 0.074 0.000 1.241 8 N HN -0.044 nan 8.380 nan 0.000 0.502 9 P HA 0.223 nan 4.420 nan 0.000 0.269 9 P C -0.350 176.888 177.300 -0.104 0.000 1.215 9 P CA 0.155 63.156 63.100 -0.165 0.000 0.780 9 P CB 0.761 32.166 31.700 -0.492 0.000 0.898 10 I N 1.340 121.874 120.570 -0.060 0.000 2.412 10 I HA 0.221 4.391 4.170 -0.000 0.000 0.296 10 I C -0.203 175.915 176.117 0.003 0.000 0.987 10 I CA -1.097 60.201 61.300 -0.003 0.000 1.180 10 I CB 1.725 39.738 38.000 0.022 0.000 1.340 10 I HN -0.034 nan 8.210 nan 0.000 0.455 11 V N 5.557 125.509 119.914 0.062 0.000 2.461 11 V HA 0.183 4.303 4.120 -0.000 0.000 0.275 11 V C 0.195 176.377 176.094 0.147 0.000 1.047 11 V CA -0.332 62.053 62.300 0.142 0.000 0.955 11 V CB 1.047 33.000 31.823 0.217 0.000 0.988 11 V HN 0.710 nan 8.190 nan 0.000 0.471 12 E N 4.618 124.950 120.200 0.221 0.000 2.165 12 E HA 0.478 4.828 4.350 -0.000 0.000 0.266 12 E C -1.802 174.933 176.600 0.225 0.000 0.889 12 E CA -0.862 55.704 56.400 0.277 0.000 0.756 12 E CB 1.574 31.561 29.700 0.479 0.000 1.131 12 E HN 0.463 nan 8.360 nan 0.000 0.411 13 L N 4.640 125.943 121.223 0.133 0.000 2.276 13 L HA 0.291 4.631 4.340 -0.000 0.000 0.286 13 L C 0.038 176.760 176.870 -0.246 0.000 1.024 13 L CA -0.440 54.358 54.840 -0.070 0.000 0.826 13 L CB 1.131 43.118 42.059 -0.120 0.000 1.211 13 L HN 0.530 nan 8.230 nan 0.000 0.422 14 D N 1.332 121.573 120.400 -0.264 0.000 2.339 14 D HA 0.564 5.204 4.640 -0.000 0.000 0.245 14 D C 0.264 176.343 176.300 -0.369 0.000 1.115 14 D CA 0.269 54.079 54.000 -0.317 0.000 0.917 14 D CB 1.905 42.701 40.800 -0.007 0.000 1.192 14 D HN 0.602 nan 8.370 nan 0.000 0.428 15 G N 1.212 109.769 108.800 -0.406 0.000 3.259 15 G HA2 0.340 4.300 3.960 -0.000 0.000 0.178 15 G HA3 0.340 4.300 3.960 -0.000 0.000 0.178 15 G C -0.935 173.826 174.900 -0.232 0.000 1.129 15 G CA -0.357 44.551 45.100 -0.320 0.000 0.816 15 G HN 0.462 nan 8.290 nan 0.000 0.634 16 D N -0.136 120.123 120.400 -0.236 0.000 2.419 16 D HA 0.444 5.084 4.640 -0.000 0.000 0.234 16 D C 0.091 176.190 176.300 -0.336 0.000 1.014 16 D CA -0.166 53.679 54.000 -0.259 0.000 0.919 16 D CB 2.421 43.066 40.800 -0.258 0.000 1.366 16 D HN 0.588 nan 8.370 nan 0.000 0.490 17 E N -0.503 119.344 120.200 -0.587 0.000 3.374 17 E HA -0.343 4.007 4.350 -0.000 0.000 0.319 17 E C 0.910 177.125 176.600 -0.642 0.000 1.492 17 E CA 1.014 56.714 56.400 -1.167 0.000 1.899 17 E CB -0.686 28.549 29.700 -0.775 0.000 1.894 17 E HN 0.369 nan 8.360 nan 0.000 0.484 18 M N 0.612 120.041 119.600 -0.287 0.000 2.229 18 M HA -0.011 4.469 4.480 -0.000 0.000 0.264 18 M C 1.906 178.185 176.300 -0.035 0.000 1.063 18 M CA 2.315 57.582 55.300 -0.056 0.000 1.114 18 M CB -0.209 32.419 32.600 0.047 0.000 1.387 18 M HN 0.478 nan 8.290 nan 0.000 0.420 19 A N -0.038 122.761 122.820 -0.034 0.000 1.883 19 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 19 A C 2.307 179.957 177.584 0.109 0.000 1.186 19 A CA 2.090 54.175 52.037 0.080 0.000 0.624 19 A CB -0.818 18.216 19.000 0.056 0.000 0.822 19 A HN 0.567 nan 8.150 nan 0.000 0.444 20 R N -0.412 120.080 120.500 -0.014 0.000 2.091 20 R HA -0.120 4.220 4.340 -0.000 0.000 0.238 20 R C 1.977 178.361 176.300 0.140 0.000 1.136 20 R CA 1.856 57.978 56.100 0.037 0.000 0.959 20 R CB -0.454 29.810 30.300 -0.059 0.000 0.856 20 R HN 0.334 nan 8.270 nan 0.000 0.437 21 V N 1.235 121.171 119.914 0.037 0.000 2.295 21 V HA -0.309 3.811 4.120 -0.000 0.000 0.246 21 V C 2.481 178.642 176.094 0.113 0.000 1.049 21 V CA 2.101 64.410 62.300 0.014 0.000 1.024 21 V CB -0.395 31.279 31.823 -0.249 0.000 0.648 21 V HN 0.402 nan 8.190 nan 0.000 0.447 22 M N -1.537 118.152 119.600 0.148 0.000 2.117 22 M HA -0.228 4.252 4.480 -0.000 0.000 0.262 22 M C 2.199 178.660 176.300 0.268 0.000 1.065 22 M CA 2.100 57.520 55.300 0.200 0.000 1.114 22 M CB -0.486 32.247 32.600 0.223 0.000 1.361 22 M HN 0.583 nan 8.290 nan 0.000 0.408 23 W N 1.929 123.304 121.300 0.124 0.000 2.335 23 W HA -0.266 4.394 4.660 -0.000 0.000 0.311 23 W C 2.343 178.917 176.519 0.091 0.000 1.213 23 W CA 1.836 59.285 57.345 0.174 0.000 1.274 23 W CB -0.370 29.223 29.460 0.221 0.000 1.148 23 W HN 0.246 nan 8.180 nan 0.000 0.498 24 K N 0.115 120.699 120.400 0.307 0.000 2.063 24 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 24 K C 2.219 178.834 176.600 0.024 0.000 1.048 24 K CA 2.230 58.604 56.287 0.145 0.000 0.928 24 K CB -0.500 32.102 32.500 0.169 0.000 0.713 24 K HN 0.122 nan 8.250 nan 0.000 0.442 25 M N 0.271 119.903 119.600 0.054 0.000 2.175 25 M HA -0.121 4.359 4.480 -0.000 0.000 0.264 25 M C 2.172 178.443 176.300 -0.048 0.000 1.063 25 M CA 1.388 56.703 55.300 0.025 0.000 1.119 25 M CB -0.282 32.363 32.600 0.076 0.000 1.377 25 M HN 0.145 nan 8.290 nan 0.000 0.415 26 I N 0.431 120.942 120.570 -0.099 0.000 2.179 26 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 26 I C 2.390 178.271 176.117 -0.394 0.000 1.088 26 I CA 1.499 62.667 61.300 -0.220 0.000 1.357 26 I CB -0.300 37.530 38.000 -0.283 0.000 1.051 26 I HN 0.237 nan 8.210 nan 0.000 0.409 27 K N 0.548 120.625 120.400 -0.539 0.000 2.032 27 K HA -0.210 4.110 4.320 -0.000 0.000 0.209 27 K C 2.004 178.412 176.600 -0.319 0.000 1.048 27 K CA 1.686 57.618 56.287 -0.592 0.000 0.927 27 K CB -0.128 32.059 32.500 -0.521 0.000 0.712 27 K HN 0.383 nan 8.250 nan 0.000 0.441 28 E N 0.122 120.203 120.200 -0.199 0.000 2.158 28 E HA -0.075 4.275 4.350 -0.000 0.000 0.191 28 E C 1.801 178.337 176.600 -0.107 0.000 0.982 28 E CA 0.664 56.984 56.400 -0.133 0.000 0.823 28 E CB 0.247 29.899 29.700 -0.079 0.000 0.766 28 E HN 0.146 nan 8.360 nan 0.000 0.468 29 K N 0.134 120.490 120.400 -0.073 0.000 2.242 29 K HA 0.126 4.446 4.320 -0.000 0.000 0.200 29 K C 1.888 178.531 176.600 0.071 0.000 1.050 29 K CA 0.491 56.771 56.287 -0.012 0.000 0.981 29 K CB 0.548 33.055 32.500 0.011 0.000 0.795 29 K HN 0.142 nan 8.250 nan 0.000 0.477 30 L N -0.041 121.203 121.223 0.034 0.000 2.749 30 L HA 0.160 4.500 4.340 -0.000 0.000 0.242 30 L C 1.535 178.547 176.870 0.237 0.000 1.103 30 L CA 0.008 54.936 54.840 0.147 0.000 0.906 30 L CB 0.316 42.381 42.059 0.011 0.000 1.228 30 L HN -0.028 nan 8.230 nan 0.000 0.517 31 I N -0.699 119.873 120.570 0.003 0.000 3.534 31 I HA 0.016 4.186 4.170 -0.000 0.000 0.251 31 I C 2.108 178.144 176.117 -0.134 0.000 1.136 31 I CA 0.671 61.920 61.300 -0.085 0.000 1.475 31 I CB -0.615 37.117 38.000 -0.448 0.000 1.526 31 I HN 0.062 nan 8.210 nan 0.000 0.454 32 L N 1.421 122.516 121.223 -0.214 0.000 2.201 32 L HA -0.076 4.264 4.340 -0.000 0.000 0.212 32 L C -0.567 176.142 176.870 -0.268 0.000 1.105 32 L CA 1.266 55.976 54.840 -0.217 0.000 0.775 32 L CB -1.781 40.159 42.059 -0.199 0.000 0.913 32 L HN 0.187 nan 8.230 nan 0.000 0.440 33 P HA -0.127 nan 4.420 nan 0.000 0.230 33 P C 0.587 177.455 177.300 -0.720 0.000 1.158 33 P CA 1.359 64.101 63.100 -0.597 0.000 0.769 33 P CB 0.015 31.218 31.700 -0.828 0.000 0.807 34 Y N -2.096 118.071 120.300 -0.222 0.000 2.430 34 Y HA 0.318 4.868 4.550 -0.000 0.000 0.248 34 Y C 0.917 176.548 175.900 -0.449 0.000 1.108 34 Y CA -0.317 57.586 58.100 -0.328 0.000 1.264 34 Y CB 0.546 38.746 38.460 -0.433 0.000 1.172 34 Y HN -0.235 nan 8.280 nan 0.000 0.520 35 L N 0.749 121.804 121.223 -0.281 0.000 2.385 35 L HA 0.335 4.675 4.340 -0.000 0.000 0.273 35 L C -1.179 175.590 176.870 -0.168 0.000 0.990 35 L CA -0.913 53.768 54.840 -0.265 0.000 0.821 35 L CB 1.834 43.713 42.059 -0.300 0.000 1.279 35 L HN -0.120 nan 8.230 nan 0.000 0.412 36 D N 4.825 125.148 120.400 -0.129 0.000 2.393 36 D HA 0.377 5.017 4.640 -0.000 0.000 0.232 36 D C -0.920 175.336 176.300 -0.073 0.000 1.192 36 D CA 0.198 54.143 54.000 -0.092 0.000 0.882 36 D CB 0.682 41.438 40.800 -0.074 0.000 1.038 36 D HN 0.400 nan 8.370 nan 0.000 0.499 37 I N 2.280 122.812 120.570 -0.062 0.000 2.607 37 I HA 0.231 4.401 4.170 -0.000 0.000 0.290 37 I C -1.168 174.935 176.117 -0.024 0.000 1.129 37 I CA -0.722 60.557 61.300 -0.035 0.000 1.042 37 I CB 1.734 39.725 38.000 -0.016 0.000 1.242 37 I HN 0.163 nan 8.210 nan 0.000 0.421 38 Q N 7.365 127.149 119.800 -0.026 0.000 2.296 38 Q HA 0.504 4.844 4.340 -0.000 0.000 0.257 38 Q C -1.328 174.655 176.000 -0.029 0.000 0.942 38 Q CA -0.285 55.495 55.803 -0.038 0.000 0.939 38 Q CB 1.836 30.538 28.738 -0.061 0.000 1.198 38 Q HN 0.536 nan 8.270 nan 0.000 0.429 39 L N 3.086 124.311 121.223 0.002 0.000 2.298 39 L HA 0.403 4.743 4.340 -0.000 0.000 0.284 39 L C -0.647 176.242 176.870 0.031 0.000 1.013 39 L CA -1.050 53.827 54.840 0.062 0.000 0.824 39 L CB 1.495 43.653 42.059 0.164 0.000 1.221 39 L HN 0.378 nan 8.230 nan 0.000 0.418 40 V N 3.598 123.506 119.914 -0.010 0.000 2.356 40 V HA 0.104 4.224 4.120 -0.000 0.000 0.258 40 V C -0.429 175.677 176.094 0.019 0.000 1.065 40 V CA -0.434 61.841 62.300 -0.041 0.000 0.935 40 V CB 0.122 31.904 31.823 -0.069 0.000 1.061 40 V HN 0.445 nan 8.190 nan 0.000 0.484 41 Y N 5.995 126.142 120.300 -0.255 0.000 2.326 41 Y HA 0.662 5.212 4.550 -0.000 0.000 0.337 41 Y C -0.880 174.707 175.900 -0.522 0.000 1.023 41 Y CA -1.237 56.755 58.100 -0.181 0.000 1.143 41 Y CB 1.144 39.559 38.460 -0.074 0.000 1.183 41 Y HN 0.513 nan 8.280 nan 0.000 0.485 42 F N 4.806 124.421 119.950 -0.558 0.000 2.499 42 F HA 0.214 4.741 4.527 -0.000 0.000 0.333 42 F C -0.432 174.921 175.800 -0.746 0.000 1.138 42 F CA -1.115 56.587 58.000 -0.496 0.000 0.945 42 F CB 1.168 40.011 39.000 -0.260 0.000 1.181 42 F HN 0.433 nan 8.300 nan 0.000 0.435 43 D N 4.631 124.728 120.400 -0.505 0.000 2.352 43 D HA 0.183 4.823 4.640 -0.000 0.000 0.245 43 D C 0.304 176.497 176.300 -0.179 0.000 1.224 43 D CA 0.217 54.017 54.000 -0.333 0.000 0.879 43 D CB 0.787 41.541 40.800 -0.078 0.000 1.057 43 D HN 0.549 nan 8.370 nan 0.000 0.491 44 L N 3.284 124.390 121.223 -0.196 0.000 2.791 44 L HA 0.294 4.634 4.340 -0.000 0.000 0.239 44 L C 1.349 178.112 176.870 -0.178 0.000 1.203 44 L CA -0.505 54.227 54.840 -0.180 0.000 1.002 44 L CB 0.052 41.995 42.059 -0.194 0.000 1.295 44 L HN 0.338 nan 8.230 nan 0.000 0.504 45 G N 0.047 108.758 108.800 -0.150 0.000 2.484 45 G HA2 0.059 4.018 3.960 -0.000 0.000 0.235 45 G HA3 0.059 4.018 3.960 -0.000 0.000 0.235 45 G C 0.933 175.737 174.900 -0.160 0.000 1.282 45 G CA -0.366 44.647 45.100 -0.145 0.000 0.857 45 G HN 0.124 nan 8.290 nan 0.000 0.571 46 I N 0.554 120.996 120.570 -0.214 0.000 2.248 46 I HA -0.144 4.026 4.170 -0.000 0.000 0.248 46 I C 2.329 178.368 176.117 -0.129 0.000 1.107 46 I CA 1.552 62.723 61.300 -0.216 0.000 1.373 46 I CB 0.114 37.873 38.000 -0.402 0.000 1.055 46 I HN 0.333 nan 8.210 nan 0.000 0.418 47 K N 0.490 120.839 120.400 -0.085 0.000 2.103 47 K HA -0.055 4.265 4.320 -0.000 0.000 0.204 47 K C 2.021 178.601 176.600 -0.033 0.000 1.052 47 K CA 0.889 57.175 56.287 -0.001 0.000 0.945 47 K CB -0.369 32.169 32.500 0.063 0.000 0.722 47 K HN 0.317 nan 8.250 nan 0.000 0.443 48 K N 0.785 121.147 120.400 -0.062 0.000 2.057 48 K HA -0.068 4.252 4.320 -0.000 0.000 0.206 48 K C 2.197 178.700 176.600 -0.161 0.000 1.050 48 K CA 1.030 57.269 56.287 -0.080 0.000 0.935 48 K CB -0.207 32.254 32.500 -0.065 0.000 0.715 48 K HN 0.142 nan 8.250 nan 0.000 0.439 49 R N 0.842 121.205 120.500 -0.228 0.000 2.081 49 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 49 R C 2.046 177.974 176.300 -0.620 0.000 1.131 49 R CA 1.672 57.528 56.100 -0.407 0.000 0.960 49 R CB -0.309 29.753 30.300 -0.398 0.000 0.856 49 R HN 0.247 nan 8.270 nan 0.000 0.436 50 D N 0.518 120.699 120.400 -0.365 0.000 2.084 50 D HA -0.164 4.476 4.640 -0.000 0.000 0.194 50 D C 1.580 177.832 176.300 -0.080 0.000 0.990 50 D CA 1.397 55.325 54.000 -0.120 0.000 0.826 50 D CB 0.122 41.045 40.800 0.204 0.000 0.971 50 D HN 0.178 nan 8.370 nan 0.000 0.453 51 E N -0.904 119.262 120.200 -0.057 0.000 2.097 51 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 51 E C 1.570 178.129 176.600 -0.069 0.000 1.000 51 E CA 1.689 58.074 56.400 -0.026 0.000 0.804 51 E CB -0.133 29.556 29.700 -0.018 0.000 0.740 51 E HN 0.434 nan 8.360 nan 0.000 0.454 52 T N -1.741 112.717 114.554 -0.161 0.000 3.206 52 T HA 0.053 4.403 4.350 -0.000 0.000 0.253 52 T C -0.190 174.359 174.700 -0.252 0.000 1.042 52 T CA -0.024 61.980 62.100 -0.160 0.000 0.931 52 T CB 0.081 68.863 68.868 -0.143 0.000 1.029 52 T HN -0.046 nan 8.240 nan 0.000 0.564 53 D N 1.848 122.023 120.400 -0.375 0.000 2.708 53 D HA -0.187 4.453 4.640 -0.000 0.000 0.236 53 D C 0.445 176.253 176.300 -0.819 0.000 1.146 53 D CA 1.457 55.111 54.000 -0.577 0.000 0.662 53 D CB -1.656 39.130 40.800 -0.023 0.000 1.059 53 D HN 0.643 nan 8.370 nan 0.000 0.428 54 D N -1.236 118.566 120.400 -0.996 0.000 3.046 54 D HA -0.255 4.385 4.640 -0.000 0.000 0.210 54 D C 1.215 177.325 176.300 -0.317 0.000 1.124 54 D CA 1.795 55.410 54.000 -0.641 0.000 0.986 54 D CB -0.878 39.611 40.800 -0.517 0.000 1.118 54 D HN 0.592 nan 8.370 nan 0.000 0.416 55 Q N -0.278 119.372 119.800 -0.250 0.000 2.224 55 Q HA -0.011 4.329 4.340 -0.000 0.000 0.203 55 Q C 2.323 178.234 176.000 -0.149 0.000 0.970 55 Q CA 0.866 56.578 55.803 -0.152 0.000 0.865 55 Q CB 0.154 28.833 28.738 -0.099 0.000 0.922 55 Q HN 0.530 nan 8.270 nan 0.000 0.445 56 I N 0.673 121.150 120.570 -0.155 0.000 2.454 56 I HA -0.237 3.933 4.170 -0.000 0.000 0.254 56 I C 1.373 177.378 176.117 -0.187 0.000 1.156 56 I CA 1.357 62.593 61.300 -0.107 0.000 1.433 56 I CB -0.249 37.710 38.000 -0.068 0.000 1.082 56 I HN 0.269 nan 8.210 nan 0.000 0.432 57 T N 1.651 116.072 114.554 -0.222 0.000 2.821 57 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 57 T C 1.941 176.449 174.700 -0.319 0.000 1.046 57 T CA 0.986 62.935 62.100 -0.251 0.000 1.139 57 T CB 0.052 68.798 68.868 -0.203 0.000 0.871 57 T HN 0.145 nan 8.240 nan 0.000 0.454 58 I N 1.591 121.987 120.570 -0.289 0.000 2.286 58 I HA -0.040 4.130 4.170 -0.000 0.000 0.245 58 I C 2.373 178.208 176.117 -0.470 0.000 1.104 58 I CA 1.136 62.218 61.300 -0.363 0.000 1.397 58 I CB -1.322 36.552 38.000 -0.210 0.000 1.072 58 I HN 0.361 nan 8.210 nan 0.000 0.417 59 E N 1.213 121.195 120.200 -0.363 0.000 2.085 59 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 59 E C 2.370 178.468 176.600 -0.837 0.000 0.994 59 E CA 1.466 57.635 56.400 -0.384 0.000 0.801 59 E CB -0.153 29.470 29.700 -0.128 0.000 0.743 59 E HN 0.484 nan 8.360 nan 0.000 0.453 60 A N 1.566 123.749 122.820 -1.063 0.000 1.883 60 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 60 A C 2.415 179.558 177.584 -0.735 0.000 1.186 60 A CA 1.963 53.221 52.037 -1.298 0.000 0.624 60 A CB -0.784 17.780 19.000 -0.727 0.000 0.822 60 A HN 0.313 nan 8.150 nan 0.000 0.444 61 A N -0.498 121.952 122.820 -0.617 0.000 1.902 61 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 61 A C 2.154 179.406 177.584 -0.553 0.000 1.181 61 A CA 1.979 53.674 52.037 -0.570 0.000 0.623 61 A CB -0.463 18.079 19.000 -0.764 0.000 0.818 61 A HN 0.556 nan 8.150 nan 0.000 0.443 62 K N -0.287 119.717 120.400 -0.660 0.000 2.097 62 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 62 K C 2.130 178.670 176.600 -0.100 0.000 1.049 62 K CA 1.213 57.346 56.287 -0.258 0.000 0.933 62 K CB -0.301 32.090 32.500 -0.183 0.000 0.717 62 K HN 0.380 nan 8.250 nan 0.000 0.442 63 A N 1.317 124.042 122.820 -0.159 0.000 1.898 63 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 63 A C 2.061 179.740 177.584 0.158 0.000 1.181 63 A CA 1.234 53.319 52.037 0.082 0.000 0.620 63 A CB -0.471 18.644 19.000 0.191 0.000 0.819 63 A HN 0.310 nan 8.150 nan 0.000 0.442 64 I N -0.481 120.110 120.570 0.034 0.000 2.127 64 I HA -0.302 3.868 4.170 -0.000 0.000 0.241 64 I C 2.553 178.735 176.117 0.107 0.000 1.075 64 I CA 1.992 63.346 61.300 0.090 0.000 1.334 64 I CB -0.288 37.725 38.000 0.022 0.000 1.040 64 I HN 0.343 nan 8.210 nan 0.000 0.405 65 K N 1.264 121.715 120.400 0.084 0.000 2.074 65 K HA -0.286 4.034 4.320 -0.000 0.000 0.209 65 K C 2.240 178.864 176.600 0.040 0.000 1.048 65 K CA 1.843 58.186 56.287 0.093 0.000 0.926 65 K CB -0.093 32.500 32.500 0.156 0.000 0.713 65 K HN 0.153 nan 8.250 nan 0.000 0.444 66 K N -0.541 119.848 120.400 -0.018 0.000 2.002 66 K HA -0.187 4.133 4.320 -0.000 0.000 0.209 66 K C 1.790 178.257 176.600 -0.223 0.000 1.048 66 K CA 1.765 57.945 56.287 -0.178 0.000 0.930 66 K CB -0.139 32.153 32.500 -0.346 0.000 0.714 66 K HN 0.190 nan 8.250 nan 0.000 0.438 67 Y N -1.065 119.276 120.300 0.068 0.000 2.490 67 Y HA 0.164 4.713 4.550 -0.000 0.000 0.285 67 Y C 1.794 177.737 175.900 0.071 0.000 1.117 67 Y CA 0.787 58.928 58.100 0.069 0.000 1.262 67 Y CB 0.686 39.195 38.460 0.082 0.000 1.043 67 Y HN 0.470 nan 8.280 nan 0.000 0.553 68 G N -0.484 108.435 108.800 0.198 0.000 2.284 68 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.230 68 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.230 68 G C -0.244 174.777 174.900 0.202 0.000 1.021 68 G CA 0.109 45.309 45.100 0.166 0.000 0.619 68 G HN 0.114 nan 8.290 nan 0.000 0.510 69 V N 1.000 121.041 119.914 0.211 0.000 2.483 69 V HA 0.812 4.932 4.120 -0.000 0.000 0.297 69 V C 0.560 176.775 176.094 0.201 0.000 1.027 69 V CA -0.061 62.380 62.300 0.234 0.000 0.855 69 V CB 1.421 33.361 31.823 0.196 0.000 0.995 69 V HN 1.053 nan 8.190 nan 0.000 0.424 70 G N 1.916 110.843 108.800 0.212 0.000 2.498 70 G HA2 0.717 4.677 3.960 -0.000 0.000 0.312 70 G HA3 0.717 4.677 3.960 -0.000 0.000 0.312 70 G C -1.677 173.317 174.900 0.155 0.000 1.230 70 G CA -0.880 44.306 45.100 0.143 0.000 0.968 70 G HN 0.764 nan 8.290 nan 0.000 0.481 71 V N 0.349 120.292 119.914 0.047 0.000 2.623 71 V HA 0.806 4.925 4.120 -0.000 0.000 0.304 71 V C -0.976 175.189 176.094 0.119 0.000 1.054 71 V CA -0.925 61.380 62.300 0.007 0.000 0.882 71 V CB 1.738 33.285 31.823 -0.458 0.000 1.002 71 V HN 0.847 nan 8.190 nan 0.000 0.424 72 K N 5.817 126.287 120.400 0.117 0.000 2.443 72 K HA 0.605 4.925 4.320 -0.000 0.000 0.252 72 K C -1.004 175.349 176.600 -0.411 0.000 0.933 72 K CA -0.477 55.732 56.287 -0.130 0.000 0.792 72 K CB 1.694 34.123 32.500 -0.118 0.000 1.185 72 K HN 0.830 nan 8.250 nan 0.000 0.425 73 C N 3.467 122.166 119.300 -1.002 0.000 2.466 73 C HA 0.693 5.153 4.460 -0.000 0.000 0.379 73 C C 0.699 175.404 174.990 -0.474 0.000 1.251 73 C CA -0.360 58.016 59.018 -1.070 0.000 2.263 73 C CB -0.169 26.589 27.740 -1.637 0.000 2.511 73 C HN 0.908 nan 8.230 nan 0.000 0.573 74 A N 4.180 126.830 122.820 -0.283 0.000 2.466 74 A HA 0.556 4.876 4.320 -0.000 0.000 0.238 74 A C 0.490 177.953 177.584 -0.201 0.000 1.074 74 A CA 0.509 52.433 52.037 -0.188 0.000 0.774 74 A CB 0.021 18.964 19.000 -0.095 0.000 1.015 74 A HN 1.177 nan 8.150 nan 0.000 0.498 75 T N -0.313 114.141 114.554 -0.167 0.000 2.906 75 T HA 0.622 4.971 4.350 -0.000 0.000 0.295 75 T C -0.223 174.401 174.700 -0.126 0.000 1.061 75 T CA -0.551 61.449 62.100 -0.166 0.000 1.000 75 T CB 0.843 69.613 68.868 -0.162 0.000 1.103 75 T HN 0.418 nan 8.240 nan 0.000 0.486 76 I N 2.192 122.680 120.570 -0.136 0.000 2.556 76 I HA 0.165 4.335 4.170 -0.000 0.000 0.284 76 I C 0.529 176.613 176.117 -0.055 0.000 1.114 76 I CA 0.134 61.377 61.300 -0.095 0.000 1.418 76 I CB 0.715 38.632 38.000 -0.139 0.000 1.394 76 I HN 0.682 nan 8.210 nan 0.000 0.552 77 T N 8.222 122.763 114.554 -0.022 0.000 2.738 77 T HA 0.281 4.631 4.350 -0.000 0.000 0.298 77 T C -2.264 172.454 174.700 0.030 0.000 0.962 77 T CA -1.186 60.918 62.100 0.007 0.000 0.972 77 T CB 0.498 69.367 68.868 0.002 0.000 0.928 77 T HN 0.354 nan 8.240 nan 0.000 0.474 78 P HA 0.240 nan 4.420 nan 0.000 0.271 78 P C -0.651 176.674 177.300 0.042 0.000 1.220 78 P CA -0.395 62.742 63.100 0.063 0.000 0.768 78 P CB 0.735 32.486 31.700 0.086 0.000 0.848 79 D N 1.744 122.173 120.400 0.048 0.000 2.588 79 D HA 0.353 4.993 4.640 -0.000 0.000 0.268 79 D C 1.333 177.651 176.300 0.030 0.000 1.176 79 D CA -0.933 53.085 54.000 0.031 0.000 1.080 79 D CB -0.143 40.678 40.800 0.035 0.000 1.186 79 D HN 0.197 nan 8.370 nan 0.000 0.619 80 A N -0.550 122.280 122.820 0.017 0.000 1.948 80 A HA -0.242 4.078 4.320 -0.000 0.000 0.220 80 A C 1.953 179.557 177.584 0.034 0.000 1.177 80 A CA 2.174 54.219 52.037 0.013 0.000 0.636 80 A CB -0.943 18.060 19.000 0.004 0.000 0.815 80 A HN 0.595 nan 8.150 nan 0.000 0.449 81 E N -0.638 119.591 120.200 0.048 0.000 2.285 81 E HA -0.044 4.306 4.350 -0.000 0.000 0.194 81 E C 2.151 178.812 176.600 0.101 0.000 0.997 81 E CA 0.524 56.961 56.400 0.062 0.000 0.845 81 E CB -0.028 29.708 29.700 0.060 0.000 0.782 81 E HN 0.397 nan 8.360 nan 0.000 0.491 82 R N -0.278 120.301 120.500 0.132 0.000 2.090 82 R HA 0.011 4.351 4.340 -0.000 0.000 0.228 82 R C 2.228 178.663 176.300 0.224 0.000 1.110 82 R CA 0.787 57.023 56.100 0.226 0.000 0.973 82 R CB -0.873 29.550 30.300 0.206 0.000 0.869 82 R HN 0.163 nan 8.270 nan 0.000 0.440 83 V N 2.118 122.106 119.914 0.124 0.000 2.287 83 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 83 V C 2.494 178.643 176.094 0.091 0.000 1.053 83 V CA 1.705 64.058 62.300 0.088 0.000 1.027 83 V CB -0.378 31.452 31.823 0.012 0.000 0.646 83 V HN 0.228 nan 8.190 nan 0.000 0.447 84 K N -0.074 120.365 120.400 0.065 0.000 1.991 84 K HA -0.247 4.073 4.320 -0.000 0.000 0.212 84 K C 2.211 178.832 176.600 0.034 0.000 1.049 84 K CA 1.984 58.295 56.287 0.040 0.000 0.932 84 K CB -0.441 32.073 32.500 0.024 0.000 0.717 84 K HN 0.626 nan 8.250 nan 0.000 0.441 85 E N -0.346 119.876 120.200 0.037 0.000 2.110 85 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 85 E C 0.945 177.435 176.600 -0.184 0.000 0.988 85 E CA 1.253 57.605 56.400 -0.079 0.000 0.804 85 E CB 0.058 29.719 29.700 -0.064 0.000 0.745 85 E HN 0.361 nan 8.360 nan 0.000 0.458 86 Y N -0.079 120.270 120.300 0.080 0.000 2.507 86 Y HA 0.179 4.729 4.550 -0.000 0.000 0.254 86 Y C 0.273 176.223 175.900 0.083 0.000 1.171 86 Y CA -0.114 58.040 58.100 0.091 0.000 1.238 86 Y CB 0.488 39.012 38.460 0.107 0.000 1.148 86 Y HN 0.007 nan 8.280 nan 0.000 0.525 87 N N 1.396 120.191 118.700 0.158 0.000 2.705 87 N HA -0.217 4.523 4.740 -0.000 0.000 0.255 87 N C -1.011 174.584 175.510 0.142 0.000 1.008 87 N CA 0.445 53.565 53.050 0.116 0.000 0.742 87 N CB -1.205 37.334 38.487 0.087 0.000 0.906 87 N HN 0.390 nan 8.380 nan 0.000 0.541 88 L N 0.533 121.848 121.223 0.153 0.000 2.436 88 L HA 0.152 4.492 4.340 -0.000 0.000 0.265 88 L C 1.872 178.785 176.870 0.071 0.000 1.168 88 L CA -0.557 54.382 54.840 0.166 0.000 0.815 88 L CB 0.444 42.604 42.059 0.168 0.000 1.109 88 L HN 0.149 nan 8.230 nan 0.000 0.462 89 K N 0.728 121.188 120.400 0.100 0.000 2.211 89 K HA -0.056 4.264 4.320 -0.000 0.000 0.203 89 K C 0.308 176.760 176.600 -0.247 0.000 1.050 89 K CA 1.216 57.495 56.287 -0.015 0.000 0.945 89 K CB 0.079 32.649 32.500 0.116 0.000 0.732 89 K HN 0.399 nan 8.250 nan 0.000 0.451 90 K N -1.054 119.040 120.400 -0.510 0.000 2.610 90 K HA 0.310 4.630 4.320 -0.000 0.000 0.278 90 K C -1.901 174.233 176.600 -0.776 0.000 0.964 90 K CA -0.493 55.338 56.287 -0.759 0.000 0.859 90 K CB 1.654 33.367 32.500 -1.313 0.000 1.434 90 K HN -0.057 nan 8.250 nan 0.000 0.410 91 A N 3.313 125.861 122.820 -0.453 0.000 2.906 91 A HA 0.205 4.525 4.320 -0.000 0.000 0.289 91 A C -0.818 176.627 177.584 -0.231 0.000 1.675 91 A CA -0.409 51.474 52.037 -0.258 0.000 1.372 91 A CB -0.961 17.966 19.000 -0.121 0.000 1.091 91 A HN 0.554 nan 8.150 nan 0.000 0.579 92 W N 2.256 123.553 121.300 -0.006 0.000 2.253 92 W HA 0.127 4.787 4.660 -0.000 0.000 0.348 92 W C 0.784 177.292 176.519 -0.019 0.000 1.267 92 W CA -0.277 57.059 57.345 -0.015 0.000 1.298 92 W CB 0.661 30.104 29.460 -0.028 0.000 1.181 92 W HN 0.370 nan 8.180 nan 0.000 0.585 93 K N 1.553 122.095 120.400 0.237 0.000 2.219 93 K HA 0.078 4.397 4.320 -0.000 0.000 0.258 93 K C 0.187 176.837 176.600 0.084 0.000 1.008 93 K CA -0.527 55.831 56.287 0.117 0.000 0.928 93 K CB 0.819 33.373 32.500 0.091 0.000 0.983 93 K HN 0.410 nan 8.250 nan 0.000 0.484 94 S N 2.239 117.963 115.700 0.039 0.000 2.737 94 S HA -0.014 4.455 4.470 -0.000 0.000 0.315 94 S C -1.520 173.069 174.600 -0.018 0.000 1.236 94 S CA -1.006 57.196 58.200 0.003 0.000 1.093 94 S CB 0.090 63.282 63.200 -0.013 0.000 0.832 94 S HN 0.242 nan 8.310 nan 0.000 0.507 95 P HA -0.108 nan 4.420 nan 0.000 0.216 95 P C 1.217 178.468 177.300 -0.082 0.000 1.153 95 P CA 1.021 64.073 63.100 -0.080 0.000 0.858 95 P CB 0.064 31.696 31.700 -0.113 0.000 0.789 96 N N -0.436 118.216 118.700 -0.080 0.000 2.069 96 N HA -0.154 4.585 4.740 -0.000 0.000 0.191 96 N C 1.738 177.210 175.510 -0.063 0.000 1.031 96 N CA 1.765 54.766 53.050 -0.081 0.000 0.852 96 N CB -1.080 37.355 38.487 -0.087 0.000 1.018 96 N HN 0.071 nan 8.380 nan 0.000 0.423 97 A N 0.306 123.098 122.820 -0.047 0.000 1.902 97 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 97 A C 2.397 179.975 177.584 -0.010 0.000 1.181 97 A CA 1.975 53.994 52.037 -0.029 0.000 0.623 97 A CB -1.041 17.950 19.000 -0.015 0.000 0.818 97 A HN 0.314 nan 8.150 nan 0.000 0.443 98 T N 0.322 114.869 114.554 -0.013 0.000 2.708 98 T HA -0.099 4.251 4.350 -0.000 0.000 0.266 98 T C 1.805 176.506 174.700 0.002 0.000 1.037 98 T CA 1.631 63.730 62.100 -0.002 0.000 1.146 98 T CB -0.401 68.453 68.868 -0.025 0.000 0.865 98 T HN 0.420 nan 8.240 nan 0.000 0.435 99 I N 0.547 121.091 120.570 -0.042 0.000 2.252 99 I HA -0.127 4.043 4.170 -0.000 0.000 0.245 99 I C 2.813 178.938 176.117 0.013 0.000 1.102 99 I CA 1.137 62.410 61.300 -0.045 0.000 1.385 99 I CB -0.343 37.598 38.000 -0.097 0.000 1.064 99 I HN 0.102 nan 8.210 nan 0.000 0.414 100 R N 1.261 121.752 120.500 -0.014 0.000 2.091 100 R HA -0.203 4.137 4.340 -0.000 0.000 0.238 100 R C 2.330 178.635 176.300 0.009 0.000 1.136 100 R CA 1.769 57.858 56.100 -0.018 0.000 0.959 100 R CB -0.261 30.009 30.300 -0.049 0.000 0.856 100 R HN 0.372 nan 8.270 nan 0.000 0.437 101 A N -0.060 122.774 122.820 0.024 0.000 1.898 101 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 101 A C 2.028 179.632 177.584 0.033 0.000 1.181 101 A CA 1.237 53.287 52.037 0.022 0.000 0.620 101 A CB -0.909 18.111 19.000 0.034 0.000 0.819 101 A HN 0.600 nan 8.150 nan 0.000 0.442 102 Y N 0.473 120.742 120.300 -0.051 0.000 2.165 102 Y HA -0.137 4.413 4.550 -0.000 0.000 0.286 102 Y C 1.767 177.635 175.900 -0.054 0.000 1.155 102 Y CA 1.948 60.016 58.100 -0.055 0.000 1.164 102 Y CB -0.097 38.324 38.460 -0.065 0.000 0.978 102 Y HN 0.208 nan 8.280 nan 0.000 0.513 103 L N -0.031 121.276 121.223 0.139 0.000 2.591 103 L HA 0.001 4.341 4.340 -0.000 0.000 0.228 103 L C 0.602 177.462 176.870 -0.016 0.000 1.133 103 L CA 0.873 55.752 54.840 0.065 0.000 0.880 103 L CB -0.392 41.712 42.059 0.074 0.000 1.033 103 L HN 0.191 nan 8.230 nan 0.000 0.450 104 D N 0.859 121.237 120.400 -0.036 0.000 2.811 104 D HA -0.143 4.497 4.640 -0.000 0.000 0.231 104 D C 0.521 176.808 176.300 -0.021 0.000 1.157 104 D CA 0.873 54.845 54.000 -0.046 0.000 0.716 104 D CB -0.676 40.080 40.800 -0.073 0.000 1.077 104 D HN 0.422 nan 8.370 nan 0.000 0.428 105 G N -1.117 107.673 108.800 -0.017 0.000 2.462 105 G HA2 0.624 4.584 3.960 -0.000 0.000 0.319 105 G HA3 0.624 4.584 3.960 -0.000 0.000 0.319 105 G C -0.343 174.539 174.900 -0.030 0.000 1.171 105 G CA -0.146 44.941 45.100 -0.022 0.000 0.920 105 G HN 0.172 nan 8.290 nan 0.000 0.499 106 T N 0.011 114.533 114.554 -0.053 0.000 2.829 106 T HA 0.439 4.789 4.350 -0.000 0.000 0.280 106 T C -0.125 174.306 174.700 -0.448 0.000 0.999 106 T CA -0.288 61.691 62.100 -0.203 0.000 0.983 106 T CB 1.803 70.580 68.868 -0.151 0.000 0.968 106 T HN 0.302 nan 8.240 nan 0.000 0.446 107 V N 3.970 123.584 119.914 -0.501 0.000 2.498 107 V HA 0.450 4.570 4.120 -0.000 0.000 0.279 107 V C -0.764 174.885 176.094 -0.742 0.000 1.048 107 V CA -0.424 61.602 62.300 -0.457 0.000 0.967 107 V CB 0.186 31.846 31.823 -0.272 0.000 0.988 107 V HN 0.734 nan 8.190 nan 0.000 0.473 108 F N 4.179 123.977 119.950 -0.253 0.000 2.449 108 F HA 0.622 5.149 4.527 -0.000 0.000 0.342 108 F C 0.530 176.173 175.800 -0.262 0.000 1.127 108 F CA -0.720 57.053 58.000 -0.377 0.000 0.975 108 F CB 1.542 40.034 39.000 -0.847 0.000 1.146 108 F HN 0.286 nan 8.300 nan 0.000 0.444 109 R N 2.837 123.292 120.500 -0.074 0.000 2.288 109 R HA 0.439 4.779 4.340 -0.000 0.000 0.326 109 R C -0.766 175.493 176.300 -0.068 0.000 0.959 109 R CA -0.784 55.277 56.100 -0.065 0.000 0.834 109 R CB 1.753 32.001 30.300 -0.087 0.000 1.157 109 R HN 0.514 nan 8.270 nan 0.000 0.470 110 K N 4.517 124.886 120.400 -0.051 0.000 2.426 110 K HA 0.433 4.753 4.320 -0.000 0.000 0.254 110 K C -2.605 173.890 176.600 -0.175 0.000 0.936 110 K CA -2.199 54.028 56.287 -0.101 0.000 0.801 110 K CB 1.992 34.508 32.500 0.026 0.000 1.139 110 K HN 0.223 nan 8.250 nan 0.000 0.424 111 P HA 0.164 nan 4.420 nan 0.000 0.278 111 P C -0.547 176.571 177.300 -0.302 0.000 1.238 111 P CA -0.256 62.607 63.100 -0.395 0.000 0.794 111 P CB 0.916 32.125 31.700 -0.819 0.000 0.955 112 I N 3.274 123.690 120.570 -0.258 0.000 2.352 112 I HA 0.228 4.398 4.170 -0.000 0.000 0.290 112 I C 0.986 177.014 176.117 -0.147 0.000 1.036 112 I CA -0.170 60.977 61.300 -0.256 0.000 1.336 112 I CB 0.159 37.867 38.000 -0.486 0.000 1.407 112 I HN 0.112 nan 8.210 nan 0.000 0.497 113 M N 6.564 126.123 119.600 -0.069 0.000 2.209 113 M HA 0.522 5.002 4.480 -0.000 0.000 0.355 113 M C -0.904 175.419 176.300 0.038 0.000 1.171 113 M CA -0.670 54.645 55.300 0.024 0.000 1.069 113 M CB 1.791 34.441 32.600 0.083 0.000 1.622 113 M HN 0.256 nan 8.290 nan 0.000 0.459 114 V N 2.858 122.807 119.914 0.058 0.000 2.577 114 V HA 0.219 4.339 4.120 -0.000 0.000 0.303 114 V C 0.819 176.960 176.094 0.079 0.000 1.042 114 V CA -0.922 61.418 62.300 0.066 0.000 0.872 114 V CB 1.712 33.574 31.823 0.065 0.000 0.998 114 V HN 0.912 nan 8.190 nan 0.000 0.423 115 K N 3.868 124.313 120.400 0.074 0.000 2.077 115 K HA -0.233 4.087 4.320 -0.000 0.000 0.213 115 K C 1.439 178.084 176.600 0.074 0.000 1.051 115 K CA 2.563 58.893 56.287 0.071 0.000 0.929 115 K CB 0.052 32.588 32.500 0.061 0.000 0.715 115 K HN 0.904 nan 8.250 nan 0.000 0.451 116 N N 0.004 118.751 118.700 0.077 0.000 2.322 116 N HA -0.029 4.711 4.740 -0.000 0.000 0.194 116 N C -0.255 175.314 175.510 0.098 0.000 1.126 116 N CA 0.186 53.285 53.050 0.081 0.000 0.845 116 N CB 0.708 39.241 38.487 0.077 0.000 0.976 116 N HN -0.036 nan 8.380 nan 0.000 0.475 117 V N 2.243 122.219 119.914 0.104 0.000 2.361 117 V HA 0.316 4.436 4.120 -0.000 0.000 0.252 117 V C -2.309 173.855 176.094 0.117 0.000 0.986 117 V CA -1.383 60.993 62.300 0.127 0.000 1.033 117 V CB 0.860 32.750 31.823 0.112 0.000 1.282 117 V HN 0.092 nan 8.190 nan 0.000 0.514 118 P HA 0.318 nan 4.420 nan 0.000 0.272 118 P C -2.498 174.858 177.300 0.094 0.000 1.230 118 P CA -1.190 61.970 63.100 0.101 0.000 0.788 118 P CB 0.376 32.121 31.700 0.075 0.000 0.949 119 P HA 0.168 nan 4.420 nan 0.000 0.274 119 P C 0.837 178.093 177.300 -0.073 0.000 1.256 119 P CA -0.207 62.889 63.100 -0.006 0.000 0.795 119 P CB 0.848 32.490 31.700 -0.096 0.000 1.038 120 L N -0.593 120.549 121.223 -0.135 0.000 2.492 120 L HA 0.067 4.407 4.340 -0.000 0.000 0.223 120 L C 0.653 177.334 176.870 -0.314 0.000 1.132 120 L CA 0.377 55.130 54.840 -0.144 0.000 0.850 120 L CB -0.198 41.815 42.059 -0.077 0.000 0.966 120 L HN 0.058 nan 8.230 nan 0.000 0.454 121 V N 0.487 120.061 119.914 -0.568 0.000 2.350 121 V HA 0.126 4.245 4.120 -0.000 0.000 0.276 121 V C 0.961 176.748 176.094 -0.511 0.000 1.028 121 V CA -0.674 61.155 62.300 -0.785 0.000 0.860 121 V CB 1.310 32.057 31.823 -1.793 0.000 0.990 121 V HN 0.222 nan 8.190 nan 0.000 0.453 122 K N 3.467 123.681 120.400 -0.309 0.000 2.020 122 K HA -0.163 4.157 4.320 -0.000 0.000 0.212 122 K C 1.994 178.538 176.600 -0.094 0.000 1.050 122 K CA 1.296 57.491 56.287 -0.153 0.000 0.929 122 K CB -0.135 32.301 32.500 -0.108 0.000 0.714 122 K HN 0.445 nan 8.250 nan 0.000 0.443 123 R N 0.425 120.857 120.500 -0.113 0.000 2.139 123 R HA -0.132 4.208 4.340 -0.000 0.000 0.243 123 R C 0.469 176.879 176.300 0.183 0.000 1.145 123 R CA 0.792 56.906 56.100 0.023 0.000 0.976 123 R CB -0.445 29.879 30.300 0.039 0.000 0.866 123 R HN 0.283 nan 8.270 nan 0.000 0.449 124 W N 2.299 123.550 121.300 -0.080 0.000 2.659 124 W HA 0.117 4.777 4.660 -0.000 0.000 0.342 124 W C 0.973 177.506 176.519 0.023 0.000 1.287 124 W CA -0.655 56.649 57.345 -0.068 0.000 1.460 124 W CB 0.227 29.516 29.460 -0.285 0.000 1.503 124 W HN -0.133 nan 8.180 nan 0.000 0.483 125 K N 1.968 122.518 120.400 0.250 0.000 2.360 125 K HA 0.148 4.468 4.320 -0.000 0.000 0.196 125 K C 0.274 176.971 176.600 0.162 0.000 1.049 125 K CA 0.316 56.709 56.287 0.175 0.000 1.049 125 K CB 0.920 33.490 32.500 0.116 0.000 0.881 125 K HN 0.307 nan 8.250 nan 0.000 0.542 126 K N 0.922 121.421 120.400 0.164 0.000 2.435 126 K HA 0.388 4.708 4.320 -0.000 0.000 0.251 126 K C -2.896 173.753 176.600 0.082 0.000 0.954 126 K CA -2.174 54.168 56.287 0.092 0.000 0.820 126 K CB 1.973 34.491 32.500 0.029 0.000 1.292 126 K HN -0.284 nan 8.250 nan 0.000 0.436 127 P HA 0.061 nan 4.420 nan 0.000 0.266 127 P C -0.769 176.388 177.300 -0.239 0.000 1.195 127 P CA 0.182 63.107 63.100 -0.292 0.000 0.768 127 P CB 0.401 31.950 31.700 -0.253 0.000 0.838 128 I N 3.731 124.091 120.570 -0.350 0.000 2.339 128 I HA 0.276 4.446 4.170 -0.000 0.000 0.290 128 I C 0.106 176.109 176.117 -0.190 0.000 0.994 128 I CA -0.715 60.435 61.300 -0.249 0.000 1.191 128 I CB 0.855 38.682 38.000 -0.288 0.000 1.343 128 I HN 0.136 nan 8.210 nan 0.000 0.458 129 I N 7.236 127.755 120.570 -0.086 0.000 2.365 129 I HA 0.257 4.427 4.170 -0.000 0.000 0.291 129 I C -0.138 175.998 176.117 0.032 0.000 1.004 129 I CA -0.207 61.075 61.300 -0.030 0.000 1.311 129 I CB 0.789 38.808 38.000 0.032 0.000 1.401 129 I HN 0.272 nan 8.210 nan 0.000 0.491 130 I N 5.297 125.866 120.570 -0.002 0.000 2.336 130 I HA 0.464 4.634 4.170 -0.000 0.000 0.292 130 I C 0.628 176.721 176.117 -0.040 0.000 0.991 130 I CA -0.410 60.882 61.300 -0.013 0.000 1.227 130 I CB 0.966 38.913 38.000 -0.087 0.000 1.366 130 I HN 0.652 nan 8.210 nan 0.000 0.466 131 G N 6.350 115.164 108.800 0.023 0.000 2.502 131 G HA2 0.560 4.520 3.960 -0.000 0.000 0.311 131 G HA3 0.560 4.520 3.960 -0.000 0.000 0.311 131 G C -0.529 174.404 174.900 0.055 0.000 1.270 131 G CA -0.683 44.346 45.100 -0.119 0.000 0.948 131 G HN 0.580 nan 8.290 nan 0.000 0.487 132 R N 1.703 122.141 120.500 -0.103 0.000 2.393 132 R HA 0.274 4.614 4.340 -0.000 0.000 0.310 132 R C -0.659 175.530 176.300 -0.184 0.000 0.968 132 R CA -0.758 55.267 56.100 -0.125 0.000 0.867 132 R CB 0.774 30.944 30.300 -0.216 0.000 1.124 132 R HN 0.697 nan 8.270 nan 0.000 0.450 133 H N 3.824 122.510 119.070 -0.640 0.000 3.205 133 H HA 0.144 4.700 4.556 -0.000 0.000 0.262 133 H C -0.572 174.538 175.328 -0.363 0.000 1.333 133 H CA -0.043 55.502 56.048 -0.839 0.000 1.499 133 H CB 0.645 29.622 29.762 -1.307 0.000 1.609 133 H HN 0.688 nan 8.280 nan 0.000 0.498 134 A N 6.389 128.998 122.820 -0.353 0.000 3.117 134 A HA 0.102 4.422 4.320 -0.000 0.000 0.255 134 A C -1.020 176.376 177.584 -0.313 0.000 1.583 134 A CA -0.243 51.572 52.037 -0.370 0.000 1.234 134 A CB -0.732 18.106 19.000 -0.271 0.000 1.076 134 A HN 0.703 nan 8.150 nan 0.000 0.653 135 Y N -0.638 119.261 120.300 -0.668 0.000 2.470 135 Y HA 0.494 5.044 4.550 -0.000 0.000 0.341 135 Y C 0.558 176.243 175.900 -0.358 0.000 1.021 135 Y CA 0.156 57.993 58.100 -0.438 0.000 1.025 135 Y CB 1.234 39.525 38.460 -0.282 0.000 1.266 135 Y HN 1.110 nan 8.280 nan 0.000 0.448 136 G N 3.949 112.043 108.800 -1.178 0.000 2.593 136 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.237 136 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.237 136 G C -0.333 174.397 174.900 -0.284 0.000 1.312 136 G CA 0.136 44.705 45.100 -0.884 0.000 0.896 136 G HN 1.129 nan 8.290 nan 0.000 0.574 137 D N -1.890 118.425 120.400 -0.142 0.000 3.307 137 D HA -0.241 4.399 4.640 -0.000 0.000 0.197 137 D C 1.714 177.963 176.300 -0.086 0.000 1.363 137 D CA 1.353 55.362 54.000 0.014 0.000 1.100 137 D CB -1.118 39.753 40.800 0.118 0.000 0.616 137 D HN 1.314 nan 8.370 nan 0.000 0.719 138 I N -0.172 120.314 120.570 -0.140 0.000 2.300 138 I HA -0.326 3.844 4.170 -0.000 0.000 0.252 138 I C 2.026 177.946 176.117 -0.329 0.000 1.119 138 I CA 1.564 62.679 61.300 -0.308 0.000 1.384 138 I CB -0.114 37.574 38.000 -0.519 0.000 1.062 138 I HN 0.318 nan 8.210 nan 0.000 0.426 139 Y N 0.198 120.409 120.300 -0.149 0.000 2.571 139 Y HA -0.059 4.491 4.550 -0.000 0.000 0.294 139 Y C 1.722 177.528 175.900 -0.157 0.000 1.141 139 Y CA 0.761 58.776 58.100 -0.141 0.000 1.308 139 Y CB -0.301 38.067 38.460 -0.154 0.000 1.002 139 Y HN 0.256 nan 8.280 nan 0.000 0.551 140 N N -0.369 118.282 118.700 -0.081 0.000 2.241 140 N HA 0.285 5.025 4.740 -0.000 0.000 0.238 140 N C 0.058 175.562 175.510 -0.010 0.000 1.244 140 N CA 0.081 53.093 53.050 -0.064 0.000 0.880 140 N CB 0.645 39.042 38.487 -0.150 0.000 1.179 140 N HN 0.066 nan 8.380 nan 0.000 0.513 141 A N 1.037 123.825 122.820 -0.053 0.000 2.346 141 A HA 0.477 4.797 4.320 -0.000 0.000 0.252 141 A C 0.553 178.126 177.584 -0.018 0.000 1.089 141 A CA -0.243 51.773 52.037 -0.035 0.000 0.797 141 A CB 0.461 19.404 19.000 -0.096 0.000 1.047 141 A HN 0.029 nan 8.150 nan 0.000 0.494 142 V N -1.242 118.668 119.914 -0.007 0.000 2.628 142 V HA 0.845 4.965 4.120 -0.000 0.000 0.306 142 V C -0.618 175.459 176.094 -0.029 0.000 1.045 142 V CA -0.671 61.621 62.300 -0.013 0.000 0.905 142 V CB 1.336 33.160 31.823 0.003 0.000 0.997 142 V HN 0.951 nan 8.190 nan 0.000 0.436 143 E N 2.279 122.457 120.200 -0.036 0.000 2.416 143 E HA 0.891 5.241 4.350 -0.000 0.000 0.273 143 E C -0.911 175.662 176.600 -0.045 0.000 0.935 143 E CA -1.082 55.290 56.400 -0.045 0.000 0.784 143 E CB 2.542 32.207 29.700 -0.059 0.000 1.301 143 E HN 1.258 nan 8.360 nan 0.000 0.454 144 A N 1.597 124.385 122.820 -0.054 0.000 2.555 144 A HA 0.402 4.722 4.320 -0.000 0.000 0.297 144 A C -1.270 176.259 177.584 -0.091 0.000 1.060 144 A CA -0.807 51.189 52.037 -0.067 0.000 0.710 144 A CB 1.256 20.215 19.000 -0.068 0.000 1.282 144 A HN 0.419 nan 8.150 nan 0.000 0.399 145 K N 0.780 121.123 120.400 -0.095 0.000 2.350 145 K HA 0.456 4.776 4.320 -0.000 0.000 0.279 145 K C -0.789 175.699 176.600 -0.187 0.000 1.027 145 K CA -0.076 56.139 56.287 -0.120 0.000 0.969 145 K CB 1.100 33.547 32.500 -0.089 0.000 0.954 145 K HN 0.405 nan 8.250 nan 0.000 0.474 146 V N 3.704 123.440 119.914 -0.297 0.000 2.304 146 V HA 0.064 4.183 4.120 -0.000 0.000 0.278 146 V C 0.980 176.874 176.094 -0.334 0.000 1.018 146 V CA -0.378 61.645 62.300 -0.462 0.000 0.814 146 V CB 0.932 32.094 31.823 -1.101 0.000 1.021 146 V HN 0.886 nan 8.190 nan 0.000 0.440 147 E N 3.963 124.048 120.200 -0.191 0.000 2.021 147 E HA 0.084 4.434 4.350 -0.000 0.000 0.189 147 E C 1.351 177.904 176.600 -0.079 0.000 0.980 147 E CA 0.838 57.175 56.400 -0.105 0.000 0.803 147 E CB 0.078 29.737 29.700 -0.068 0.000 0.766 147 E HN 0.767 nan 8.360 nan 0.000 0.449 148 G N 1.140 109.891 108.800 -0.081 0.000 2.572 148 G HA2 0.214 4.174 3.960 -0.000 0.000 0.261 148 G HA3 0.214 4.174 3.960 -0.000 0.000 0.261 148 G C -2.423 172.484 174.900 0.011 0.000 1.197 148 G CA -1.111 43.971 45.100 -0.030 0.000 0.870 148 G HN 0.100 nan 8.290 nan 0.000 0.548 149 P HA 0.208 nan 4.420 nan 0.000 0.251 149 P C -0.118 177.218 177.300 0.060 0.000 1.154 149 P CA 0.764 63.906 63.100 0.070 0.000 0.805 149 P CB 0.237 31.961 31.700 0.040 0.000 0.759 150 A N 3.456 126.343 122.820 0.112 0.000 2.609 150 A HA 0.621 4.941 4.320 -0.000 0.000 0.291 150 A C -1.057 176.621 177.584 0.156 0.000 1.096 150 A CA -0.663 51.426 52.037 0.086 0.000 0.684 150 A CB 1.605 20.607 19.000 0.003 0.000 1.282 150 A HN 0.382 nan 8.150 nan 0.000 0.412 151 E N 0.029 120.291 120.200 0.103 0.000 2.222 151 E HA 0.568 4.918 4.350 -0.000 0.000 0.267 151 E C -1.490 175.181 176.600 0.117 0.000 0.884 151 E CA -0.795 55.669 56.400 0.106 0.000 0.764 151 E CB 2.471 32.195 29.700 0.041 0.000 1.169 151 E HN 0.334 nan 8.360 nan 0.000 0.413 152 V N 2.887 122.900 119.914 0.164 0.000 2.487 152 V HA 0.302 4.421 4.120 -0.000 0.000 0.298 152 V C -0.501 175.651 176.094 0.097 0.000 1.028 152 V CA -0.656 61.730 62.300 0.142 0.000 0.860 152 V CB 1.668 33.629 31.823 0.230 0.000 0.991 152 V HN 0.665 nan 8.190 nan 0.000 0.427 153 E N 3.187 123.424 120.200 0.062 0.000 2.256 153 E HA 0.594 4.944 4.350 -0.000 0.000 0.267 153 E C -1.363 175.259 176.600 0.038 0.000 0.892 153 E CA -0.958 55.469 56.400 0.044 0.000 0.775 153 E CB 2.864 32.582 29.700 0.030 0.000 1.207 153 E HN 0.465 nan 8.360 nan 0.000 0.420 154 L N 3.062 124.306 121.223 0.035 0.000 2.272 154 L HA 0.356 4.696 4.340 -0.000 0.000 0.289 154 L C -1.387 175.498 176.870 0.026 0.000 1.032 154 L CA -0.578 54.281 54.840 0.031 0.000 0.810 154 L CB 1.279 43.359 42.059 0.035 0.000 1.205 154 L HN 0.312 nan 8.230 nan 0.000 0.422 155 V N 6.026 125.953 119.914 0.021 0.000 2.398 155 V HA 0.472 4.592 4.120 -0.000 0.000 0.286 155 V C -0.263 175.839 176.094 0.014 0.000 1.026 155 V CA -0.711 61.599 62.300 0.016 0.000 0.868 155 V CB 1.689 33.519 31.823 0.012 0.000 0.982 155 V HN 0.485 nan 8.190 nan 0.000 0.443 156 V N 5.860 125.782 119.914 0.013 0.000 2.398 156 V HA 0.560 4.680 4.120 -0.000 0.000 0.286 156 V C 0.157 176.254 176.094 0.006 0.000 1.026 156 V CA -0.601 61.705 62.300 0.010 0.000 0.868 156 V CB 1.506 33.336 31.823 0.011 0.000 0.982 156 V HN 0.863 nan 8.190 nan 0.000 0.443 157 R N 3.862 124.363 120.500 0.002 0.000 2.607 157 R HA 0.450 4.790 4.340 -0.000 0.000 0.278 157 R C -0.324 175.975 176.300 -0.001 0.000 1.637 157 R CA -0.018 56.083 56.100 0.001 0.000 1.325 157 R CB 0.393 30.694 30.300 0.001 0.000 1.211 157 R HN 0.833 nan 8.270 nan 0.000 0.565 158 N N 0.985 119.684 118.700 -0.001 0.000 2.587 158 N HA -0.032 4.708 4.740 -0.000 0.000 0.341 158 N C 0.738 176.248 175.510 -0.000 0.000 0.585 158 N CA 0.308 53.358 53.050 -0.001 0.000 1.401 158 N CB 0.029 38.514 38.487 -0.003 0.000 1.700 158 N HN 0.202 nan 8.380 nan 0.000 1.698 159 K N 1.198 121.598 120.400 -0.000 0.000 1.980 159 K HA 0.161 4.481 4.320 -0.000 0.000 0.208 159 K C 0.034 176.636 176.600 0.002 0.000 1.043 159 K CA 1.245 57.532 56.287 0.001 0.000 0.938 159 K CB -0.076 32.424 32.500 0.001 0.000 0.724 159 K HN 0.174 nan 8.250 nan 0.000 0.438 160 E N 1.243 121.445 120.200 0.003 0.000 2.063 160 E HA 0.172 4.521 4.350 -0.000 0.000 0.265 160 E C -1.360 175.243 176.600 0.005 0.000 0.919 160 E CA -0.547 55.856 56.400 0.005 0.000 0.756 160 E CB 0.443 30.147 29.700 0.007 0.000 1.120 160 E HN 0.232 nan 8.360 nan 0.000 0.414 161 N N 3.856 122.559 118.700 0.005 0.000 2.497 161 N HA 0.170 4.909 4.740 -0.000 0.000 0.271 161 N C -0.917 174.598 175.510 0.007 0.000 1.142 161 N CA 0.034 53.087 53.050 0.005 0.000 0.965 161 N CB 0.729 39.218 38.487 0.004 0.000 1.077 161 N HN 0.432 nan 8.380 nan 0.000 0.462 162 K N -0.829 119.576 120.400 0.009 0.000 2.551 162 K HA 0.558 4.878 4.320 -0.000 0.000 0.269 162 K C -1.504 175.103 176.600 0.012 0.000 0.949 162 K CA -0.794 55.499 56.287 0.011 0.000 0.849 162 K CB 1.219 33.727 32.500 0.012 0.000 1.411 162 K HN 0.241 nan 8.250 nan 0.000 0.432 163 T N 2.590 117.152 114.554 0.013 0.000 2.824 163 T HA 0.464 4.814 4.350 -0.000 0.000 0.282 163 T C -0.623 174.087 174.700 0.016 0.000 0.993 163 T CA -0.755 61.354 62.100 0.014 0.000 0.967 163 T CB 0.655 69.530 68.868 0.012 0.000 0.960 163 T HN 0.402 nan 8.240 nan 0.000 0.441 164 L N 3.241 124.476 121.223 0.020 0.000 2.341 164 L HA 0.543 4.883 4.340 -0.000 0.000 0.278 164 L C -0.553 176.332 176.870 0.024 0.000 1.005 164 L CA -1.270 53.583 54.840 0.021 0.000 0.818 164 L CB 1.662 43.736 42.059 0.025 0.000 1.259 164 L HN 0.391 nan 8.230 nan 0.000 0.418 165 L N 3.800 125.034 121.223 0.019 0.000 2.407 165 L HA 0.129 4.468 4.340 -0.000 0.000 0.282 165 L C 0.740 177.629 176.870 0.032 0.000 1.110 165 L CA 0.544 55.396 54.840 0.020 0.000 0.863 165 L CB 1.134 43.194 42.059 0.002 0.000 1.207 165 L HN 0.473 nan 8.230 nan 0.000 0.454 166 V N 4.138 124.086 119.914 0.058 0.000 2.283 166 V HA -0.057 4.063 4.120 -0.000 0.000 0.243 166 V C 0.413 176.580 176.094 0.122 0.000 1.039 166 V CA 1.396 63.744 62.300 0.081 0.000 1.016 166 V CB -0.831 31.055 31.823 0.106 0.000 0.650 166 V HN 0.968 nan 8.190 nan 0.000 0.449 167 H N -1.223 117.841 119.070 -0.011 0.000 3.114 167 H HA 0.310 4.866 4.556 0.000 0.000 0.325 167 H C -0.762 174.535 175.328 -0.053 0.000 1.206 167 H CA -0.872 55.101 56.048 -0.126 0.000 1.316 167 H CB 1.014 30.549 29.762 -0.378 0.000 1.981 167 H HN 0.051 nan 8.280 nan 0.000 0.527 168 K N 5.237 125.187 120.400 -0.750 0.000 2.257 168 K HA 0.230 4.550 4.320 -0.000 0.000 0.270 168 K C -0.921 175.313 176.600 -0.610 0.000 1.098 168 K CA -0.484 55.529 56.287 -0.457 0.000 0.943 168 K CB -0.059 32.261 32.500 -0.300 0.000 1.316 168 K HN 0.284 nan 8.250 nan 0.000 0.447 169 F N 2.481 122.340 119.950 -0.152 0.000 2.495 169 F HA 0.020 4.547 4.527 -0.000 0.000 0.365 169 F C 1.674 177.476 175.800 0.004 0.000 1.090 169 F CA 0.220 58.262 58.000 0.070 0.000 1.235 169 F CB 0.922 40.002 39.000 0.133 0.000 1.119 169 F HN 0.605 nan 8.300 nan 0.000 0.562 170 E N 1.930 122.236 120.200 0.177 0.000 2.175 170 E HA 0.159 4.509 4.350 -0.000 0.000 0.195 170 E C 1.084 177.767 176.600 0.139 0.000 0.934 170 E CA 0.374 56.840 56.400 0.109 0.000 0.870 170 E CB 0.362 30.093 29.700 0.051 0.000 0.838 170 E HN 0.775 nan 8.360 nan 0.000 0.474 171 G N 0.202 109.110 108.800 0.179 0.000 2.702 171 G HA2 0.333 4.293 3.960 -0.000 0.000 0.254 171 G HA3 0.333 4.293 3.960 -0.000 0.000 0.254 171 G C -0.144 174.901 174.900 0.241 0.000 1.380 171 G CA -0.573 44.621 45.100 0.157 0.000 1.042 171 G HN 0.126 nan 8.290 nan 0.000 0.557 172 N N -1.337 117.459 118.700 0.160 0.000 2.413 172 N HA 0.601 5.341 4.740 -0.000 0.000 0.266 172 N C 0.201 175.833 175.510 0.205 0.000 1.238 172 N CA 0.056 53.173 53.050 0.112 0.000 0.972 172 N CB 1.411 39.916 38.487 0.032 0.000 1.210 172 N HN 0.836 nan 8.380 nan 0.000 0.547 173 G N -1.163 107.684 108.800 0.079 0.000 2.335 173 G HA2 0.379 4.339 3.960 -0.000 0.000 0.291 173 G HA3 0.379 4.339 3.960 -0.000 0.000 0.291 173 G C -1.747 173.145 174.900 -0.013 0.000 1.261 173 G CA -0.492 44.714 45.100 0.178 0.000 0.871 173 G HN 0.589 nan 8.290 nan 0.000 0.491 174 V N -2.917 117.042 119.914 0.075 0.000 3.114 174 V HA 0.940 5.060 4.120 -0.000 0.000 0.308 174 V C -0.704 175.434 176.094 0.075 0.000 1.168 174 V CA -1.045 61.251 62.300 -0.007 0.000 1.015 174 V CB 1.393 33.205 31.823 -0.019 0.000 1.050 174 V HN 1.101 nan 8.190 nan 0.000 0.433 175 V N 3.165 123.085 119.914 0.011 0.000 2.876 175 V HA 0.740 4.860 4.120 -0.000 0.000 0.312 175 V C -0.476 175.612 176.094 -0.011 0.000 1.085 175 V CA -0.473 61.853 62.300 0.044 0.000 0.945 175 V CB 2.060 33.918 31.823 0.059 0.000 1.017 175 V HN 1.061 nan 8.190 nan 0.000 0.428 176 M N 3.415 123.003 119.600 -0.020 0.000 2.421 176 M HA 0.827 5.307 4.480 -0.000 0.000 0.287 176 M C -1.601 174.674 176.300 -0.043 0.000 1.183 176 M CA -0.514 54.757 55.300 -0.049 0.000 0.916 176 M CB 2.121 34.666 32.600 -0.090 0.000 1.701 176 M HN 0.777 nan 8.290 nan 0.000 0.470 177 A N 5.981 128.782 122.820 -0.031 0.000 2.371 177 A HA 0.904 5.224 4.320 -0.000 0.000 0.311 177 A C -0.976 176.611 177.584 0.004 0.000 1.068 177 A CA -0.816 51.213 52.037 -0.012 0.000 0.744 177 A CB 1.548 20.559 19.000 0.019 0.000 1.239 177 A HN 0.995 nan 8.150 nan 0.000 0.435 178 M N 2.135 121.742 119.600 0.012 0.000 2.691 178 M HA 0.782 5.262 4.480 -0.000 0.000 0.293 178 M C -1.017 175.428 176.300 0.243 0.000 1.259 178 M CA -0.704 54.634 55.300 0.063 0.000 0.827 178 M CB 2.308 34.877 32.600 -0.052 0.000 1.753 178 M HN 0.936 nan 8.290 nan 0.000 0.465 179 H N -0.622 118.574 119.070 0.210 0.000 2.946 179 H HA 0.671 5.227 4.556 -0.000 0.000 0.365 179 H C -2.031 173.498 175.328 0.334 0.000 1.197 179 H CA -0.713 55.510 56.048 0.292 0.000 1.131 179 H CB 2.053 31.913 29.762 0.164 0.000 1.849 179 H HN 0.850 nan 8.280 nan 0.000 0.555 180 N N 0.338 119.178 118.700 0.234 0.000 2.774 180 N HA 0.439 5.179 4.740 -0.000 0.000 0.264 180 N C -1.424 174.250 175.510 0.274 0.000 1.415 180 N CA -0.554 52.636 53.050 0.232 0.000 0.815 180 N CB 2.938 41.612 38.487 0.312 0.000 1.514 180 N HN 0.591 nan 8.380 nan 0.000 0.523 181 L N 1.403 122.799 121.223 0.288 0.000 2.365 181 L HA 0.364 4.704 4.340 -0.000 0.000 0.273 181 L C 1.662 178.593 176.870 0.102 0.000 1.000 181 L CA -0.486 54.468 54.840 0.189 0.000 0.819 181 L CB 2.343 44.492 42.059 0.151 0.000 1.284 181 L HN 0.750 nan 8.230 nan 0.000 0.418 182 E N 2.605 122.891 120.200 0.142 0.000 2.065 182 E HA -0.271 4.079 4.350 -0.000 0.000 0.201 182 E C 1.432 177.982 176.600 -0.083 0.000 1.016 182 E CA 2.021 58.442 56.400 0.034 0.000 0.818 182 E CB 0.229 29.966 29.700 0.062 0.000 0.749 182 E HN 0.562 nan 8.360 nan 0.000 0.453 183 K N -0.049 120.316 120.400 -0.058 0.000 2.147 183 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 183 K C 2.410 178.951 176.600 -0.099 0.000 1.049 183 K CA 1.164 57.398 56.287 -0.089 0.000 0.936 183 K CB -0.172 32.278 32.500 -0.083 0.000 0.722 183 K HN 0.027 nan 8.250 nan 0.000 0.446 184 S N 0.843 116.497 115.700 -0.076 0.000 2.371 184 S HA -0.036 4.434 4.470 -0.000 0.000 0.224 184 S C 1.872 176.447 174.600 -0.042 0.000 1.029 184 S CA 0.766 58.962 58.200 -0.007 0.000 0.978 184 S CB -0.063 63.190 63.200 0.087 0.000 0.833 184 S HN 0.174 nan 8.310 nan 0.000 0.466 185 I N 0.862 121.320 120.570 -0.187 0.000 2.286 185 I HA -0.096 4.074 4.170 -0.000 0.000 0.245 185 I C 2.831 178.782 176.117 -0.277 0.000 1.104 185 I CA 0.884 61.961 61.300 -0.371 0.000 1.397 185 I CB -0.306 37.392 38.000 -0.502 0.000 1.072 185 I HN 0.196 nan 8.210 nan 0.000 0.417 186 R N 0.446 120.792 120.500 -0.257 0.000 2.070 186 R HA -0.131 4.209 4.340 -0.000 0.000 0.233 186 R C 2.559 178.715 176.300 -0.239 0.000 1.137 186 R CA 1.808 57.746 56.100 -0.270 0.000 0.945 186 R CB -0.425 29.745 30.300 -0.217 0.000 0.845 186 R HN 0.256 nan 8.270 nan 0.000 0.430 187 S N 0.729 116.337 115.700 -0.153 0.000 2.374 187 S HA -0.194 4.276 4.470 -0.000 0.000 0.227 187 S C 1.520 176.073 174.600 -0.078 0.000 1.037 187 S CA 1.525 59.663 58.200 -0.103 0.000 1.024 187 S CB -0.369 62.799 63.200 -0.054 0.000 0.861 187 S HN 0.328 nan 8.310 nan 0.000 0.456 188 F N 2.585 122.400 119.950 -0.224 0.000 2.102 188 F HA -0.071 4.456 4.527 -0.000 0.000 0.298 188 F C 2.305 177.938 175.800 -0.278 0.000 1.105 188 F CA 1.126 59.009 58.000 -0.196 0.000 1.239 188 F CB -0.958 37.877 39.000 -0.275 0.000 0.991 188 F HN 0.159 nan 8.300 nan 0.000 0.474 189 A N 0.167 122.511 122.820 -0.792 0.000 1.902 189 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 189 A C 2.130 179.259 177.584 -0.759 0.000 1.181 189 A CA 1.920 53.145 52.037 -1.354 0.000 0.623 189 A CB -0.974 17.063 19.000 -1.605 0.000 0.818 189 A HN 0.637 nan 8.150 nan 0.000 0.443 190 Q N -0.264 119.259 119.800 -0.460 0.000 2.084 190 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 190 Q C 2.447 178.340 176.000 -0.179 0.000 0.978 190 Q CA 1.849 57.487 55.803 -0.274 0.000 0.844 190 Q CB -0.210 28.410 28.738 -0.197 0.000 0.898 190 Q HN 0.656 nan 8.270 nan 0.000 0.426 191 S N 0.060 115.683 115.700 -0.127 0.000 2.383 191 S HA -0.157 4.313 4.470 -0.000 0.000 0.227 191 S C 2.104 176.742 174.600 0.064 0.000 1.026 191 S CA 0.996 59.208 58.200 0.020 0.000 0.981 191 S CB -0.345 62.942 63.200 0.145 0.000 0.818 191 S HN 0.461 nan 8.310 nan 0.000 0.472 192 C N 1.496 120.798 119.300 0.004 0.000 2.432 192 C HA -0.019 4.441 4.460 -0.000 0.000 0.277 192 C C 2.455 177.431 174.990 -0.024 0.000 1.249 192 C CA 0.338 59.375 59.018 0.031 0.000 1.725 192 C CB -1.357 26.398 27.740 0.024 0.000 2.028 192 C HN 0.548 nan 8.230 nan 0.000 0.477 193 I N 1.367 121.888 120.570 -0.082 0.000 2.163 193 I HA -0.215 3.955 4.170 -0.000 0.000 0.243 193 I C 2.243 178.329 176.117 -0.052 0.000 1.085 193 I CA 1.480 62.746 61.300 -0.056 0.000 1.347 193 I CB -0.582 37.349 38.000 -0.114 0.000 1.044 193 I HN 0.395 nan 8.210 nan 0.000 0.408 194 N N 0.413 119.073 118.700 -0.067 0.000 2.043 194 N HA -0.267 4.473 4.740 -0.000 0.000 0.193 194 N C 1.818 177.286 175.510 -0.071 0.000 1.037 194 N CA 1.601 54.625 53.050 -0.043 0.000 0.851 194 N CB -0.775 37.697 38.487 -0.026 0.000 1.027 194 N HN 0.389 nan 8.380 nan 0.000 0.422 195 Y N 1.348 121.453 120.300 -0.324 0.000 2.128 195 Y HA -0.174 4.375 4.550 -0.000 0.000 0.284 195 Y C 2.289 178.029 175.900 -0.266 0.000 1.154 195 Y CA 1.992 59.809 58.100 -0.473 0.000 1.149 195 Y CB -0.476 37.239 38.460 -1.241 0.000 0.976 195 Y HN 0.102 nan 8.280 nan 0.000 0.505 196 A N 0.177 122.955 122.820 -0.070 0.000 1.933 196 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 196 A C 2.278 179.813 177.584 -0.081 0.000 1.175 196 A CA 1.879 53.898 52.037 -0.031 0.000 0.628 196 A CB -1.061 17.986 19.000 0.079 0.000 0.814 196 A HN 0.598 nan 8.150 nan 0.000 0.444 197 I N -1.046 119.482 120.570 -0.070 0.000 2.252 197 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 197 I C 2.829 178.892 176.117 -0.090 0.000 1.102 197 I CA 1.381 62.648 61.300 -0.055 0.000 1.385 197 I CB -0.243 37.737 38.000 -0.033 0.000 1.064 197 I HN 0.400 nan 8.210 nan 0.000 0.414 198 S N 0.363 115.985 115.700 -0.130 0.000 2.359 198 S HA -0.200 4.270 4.470 -0.000 0.000 0.224 198 S C 1.948 176.424 174.600 -0.206 0.000 1.035 198 S CA 1.504 59.618 58.200 -0.143 0.000 1.018 198 S CB -0.117 63.020 63.200 -0.105 0.000 0.876 198 S HN 0.333 nan 8.310 nan 0.000 0.448 199 E N 0.752 120.743 120.200 -0.348 0.000 2.371 199 E HA 0.064 4.414 4.350 -0.000 0.000 0.194 199 E C -0.087 176.425 176.600 -0.146 0.000 1.012 199 E CA 0.222 56.439 56.400 -0.305 0.000 0.860 199 E CB 0.081 29.489 29.700 -0.486 0.000 0.811 199 E HN 0.388 nan 8.360 nan 0.000 0.502 200 K N 0.056 120.390 120.400 -0.109 0.000 3.619 200 K HA -0.137 4.183 4.320 -0.000 0.000 0.275 200 K C -0.119 176.469 176.600 -0.020 0.000 0.993 200 K CA 0.681 56.940 56.287 -0.046 0.000 0.787 200 K CB -2.769 29.711 32.500 -0.034 0.000 1.431 200 K HN 0.133 nan 8.250 nan 0.000 0.451 201 V N -2.588 117.323 119.914 -0.004 0.000 3.007 201 V HA 0.575 4.694 4.120 -0.000 0.000 0.311 201 V C 0.157 176.298 176.094 0.078 0.000 1.120 201 V CA -1.304 61.014 62.300 0.030 0.000 0.980 201 V CB 2.380 34.222 31.823 0.032 0.000 1.033 201 V HN 0.109 nan 8.190 nan 0.000 0.429 202 D N 1.746 122.207 120.400 0.102 0.000 2.368 202 D HA 0.474 5.114 4.640 -0.000 0.000 0.240 202 D C -0.198 176.245 176.300 0.239 0.000 1.169 202 D CA 0.449 54.561 54.000 0.186 0.000 0.906 202 D CB 1.043 41.991 40.800 0.247 0.000 1.187 202 D HN 0.630 nan 8.370 nan 0.000 0.435 203 I N 1.399 122.179 120.570 0.349 0.000 2.339 203 I HA 0.222 4.391 4.170 -0.000 0.000 0.290 203 I C -0.643 175.787 176.117 0.521 0.000 0.994 203 I CA -0.800 60.755 61.300 0.424 0.000 1.191 203 I CB 0.991 39.288 38.000 0.495 0.000 1.343 203 I HN 0.080 nan 8.210 nan 0.000 0.458 204 W N 7.075 128.447 121.300 0.119 0.000 2.391 204 W HA 0.465 5.125 4.660 -0.000 0.000 0.311 204 W C -0.545 176.100 176.519 0.210 0.000 1.087 204 W CA -0.938 56.416 57.345 0.015 0.000 1.209 204 W CB 0.881 30.268 29.460 -0.121 0.000 1.273 204 W HN 0.161 nan 8.180 nan 0.000 0.482 205 F N 2.158 122.132 119.950 0.040 0.000 2.563 205 F HA 0.853 5.380 4.527 -0.000 0.000 0.316 205 F C -0.852 174.925 175.800 -0.038 0.000 1.076 205 F CA -1.554 56.472 58.000 0.042 0.000 0.921 205 F CB 1.547 40.357 39.000 -0.317 0.000 1.209 205 F HN 0.396 nan 8.300 nan 0.000 0.462 206 A N 2.480 124.811 122.820 -0.815 0.000 2.589 206 A HA 0.771 5.091 4.320 -0.000 0.000 0.296 206 A C -0.940 176.225 177.584 -0.698 0.000 1.062 206 A CA 0.005 51.606 52.037 -0.725 0.000 0.686 206 A CB 1.435 20.273 19.000 -0.269 0.000 1.282 206 A HN 1.193 nan 8.150 nan 0.000 0.404 207 T N -1.643 112.697 114.554 -0.356 0.000 2.681 207 T HA 0.658 5.008 4.350 -0.000 0.000 0.296 207 T C -0.556 174.220 174.700 0.126 0.000 1.157 207 T CA -0.543 61.474 62.100 -0.138 0.000 1.025 207 T CB 1.512 70.359 68.868 -0.036 0.000 1.441 207 T HN 0.621 nan 8.240 nan 0.000 0.504 208 K N 1.339 122.009 120.400 0.449 0.000 3.147 208 K HA 0.236 4.556 4.320 -0.000 0.000 0.214 208 K C 1.078 177.832 176.600 0.257 0.000 1.221 208 K CA -0.309 56.150 56.287 0.287 0.000 1.117 208 K CB -0.453 32.159 32.500 0.185 0.000 1.278 208 K HN 0.614 nan 8.250 nan 0.000 0.479 209 D N -0.874 119.711 120.400 0.307 0.000 2.309 209 D HA -0.170 4.469 4.640 -0.000 0.000 0.212 209 D C 0.828 177.228 176.300 0.167 0.000 0.968 209 D CA 1.335 55.498 54.000 0.271 0.000 0.882 209 D CB 0.029 41.006 40.800 0.296 0.000 0.918 209 D HN 0.405 nan 8.370 nan 0.000 0.503 210 T N -1.344 113.290 114.554 0.133 0.000 2.951 210 T HA -0.038 4.312 4.350 -0.000 0.000 0.268 210 T C 1.997 176.731 174.700 0.056 0.000 1.073 210 T CA 0.332 62.484 62.100 0.086 0.000 1.134 210 T CB 0.073 68.981 68.868 0.067 0.000 0.884 210 T HN 0.072 nan 8.240 nan 0.000 0.479 211 I N 0.731 121.326 120.570 0.041 0.000 2.681 211 I HA 0.193 4.362 4.170 -0.000 0.000 0.247 211 I C 1.534 177.643 176.117 -0.013 0.000 1.091 211 I CA 0.440 61.740 61.300 -0.000 0.000 1.442 211 I CB -0.990 36.991 38.000 -0.032 0.000 1.219 211 I HN 0.244 nan 8.210 nan 0.000 0.451 212 S N 2.245 117.917 115.700 -0.047 0.000 3.483 212 S HA 0.151 4.620 4.470 -0.000 0.000 0.274 212 S C 1.002 175.674 174.600 0.120 0.000 1.289 212 S CA -0.343 57.832 58.200 -0.042 0.000 0.938 212 S CB -0.320 62.676 63.200 -0.339 0.000 1.453 212 S HN 0.170 nan 8.310 nan 0.000 0.494 213 K N 2.435 122.901 120.400 0.110 0.000 2.459 213 K HA 0.103 4.423 4.320 -0.000 0.000 0.193 213 K C 1.067 177.764 176.600 0.162 0.000 1.030 213 K CA 0.414 56.780 56.287 0.132 0.000 1.026 213 K CB 0.331 32.886 32.500 0.090 0.000 0.809 213 K HN 0.449 nan 8.250 nan 0.000 0.504 214 V N -0.877 119.150 119.914 0.188 0.000 2.854 214 V HA -0.066 4.054 4.120 -0.000 0.000 0.236 214 V C 1.436 177.709 176.094 0.297 0.000 1.157 214 V CA 0.484 62.906 62.300 0.204 0.000 1.187 214 V CB -0.294 31.618 31.823 0.148 0.000 0.949 214 V HN 0.141 nan 8.190 nan 0.000 0.488 215 Y N 0.882 121.314 120.300 0.220 0.000 2.114 215 Y HA -0.149 4.401 4.550 -0.000 0.000 0.284 215 Y C 2.730 178.991 175.900 0.603 0.000 1.119 215 Y CA 2.212 60.516 58.100 0.340 0.000 1.108 215 Y CB -0.399 38.217 38.460 0.260 0.000 0.995 215 Y HN 0.296 nan 8.280 nan 0.000 0.491 216 H N -1.067 118.329 119.070 0.542 0.000 2.352 216 H HA -0.171 4.385 4.556 -0.000 0.000 0.299 216 H C 2.223 177.824 175.328 0.455 0.000 1.097 216 H CA 0.539 56.850 56.048 0.439 0.000 1.311 216 H CB -0.120 29.799 29.762 0.261 0.000 1.377 216 H HN 0.496 nan 8.280 nan 0.000 0.504 217 A N 1.059 124.165 122.820 0.477 0.000 1.917 217 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 217 A C 2.129 179.927 177.584 0.357 0.000 1.182 217 A CA 1.711 53.952 52.037 0.339 0.000 0.633 217 A CB -1.086 18.066 19.000 0.253 0.000 0.819 217 A HN 0.499 nan 8.150 nan 0.000 0.448 218 Y N -0.684 119.762 120.300 0.243 0.000 2.114 218 Y HA -0.254 4.296 4.550 -0.000 0.000 0.282 218 Y C 2.013 177.990 175.900 0.128 0.000 1.165 218 Y CA 2.052 60.218 58.100 0.111 0.000 1.148 218 Y CB -0.553 37.896 38.460 -0.018 0.000 0.972 218 Y HN 0.321 nan 8.280 nan 0.000 0.504 219 F N 0.356 120.476 119.950 0.284 0.000 2.113 219 F HA -0.159 4.368 4.527 -0.000 0.000 0.297 219 F C 2.557 178.608 175.800 0.417 0.000 1.103 219 F CA 1.951 60.147 58.000 0.325 0.000 1.248 219 F CB -0.854 38.469 39.000 0.538 0.000 0.999 219 F HN -0.064 nan 8.300 nan 0.000 0.475 220 K N 0.472 121.257 120.400 0.642 0.000 2.034 220 K HA -0.252 4.068 4.320 -0.000 0.000 0.214 220 K C 1.621 178.321 176.600 0.166 0.000 1.051 220 K CA 2.334 58.830 56.287 0.348 0.000 0.931 220 K CB -0.335 32.176 32.500 0.018 0.000 0.715 220 K HN 0.134 nan 8.250 nan 0.000 0.446 221 D N 0.572 121.024 120.400 0.088 0.000 2.097 221 D HA -0.095 4.545 4.640 -0.000 0.000 0.197 221 D C 2.057 178.316 176.300 -0.068 0.000 0.984 221 D CA 1.177 55.173 54.000 -0.008 0.000 0.826 221 D CB -0.151 40.631 40.800 -0.031 0.000 0.973 221 D HN 0.321 nan 8.370 nan 0.000 0.460 222 I N -0.007 120.473 120.570 -0.150 0.000 2.226 222 I HA -0.248 3.921 4.170 -0.000 0.000 0.245 222 I C 2.256 178.268 176.117 -0.176 0.000 1.100 222 I CA 0.738 61.893 61.300 -0.242 0.000 1.374 222 I CB -0.222 37.535 38.000 -0.405 0.000 1.057 222 I HN -0.089 nan 8.210 nan 0.000 0.413 223 F N 1.270 121.110 119.950 -0.184 0.000 2.102 223 F HA -0.333 4.194 4.527 -0.000 0.000 0.298 223 F C 2.800 178.420 175.800 -0.299 0.000 1.105 223 F CA 1.896 59.739 58.000 -0.263 0.000 1.239 223 F CB -0.073 38.782 39.000 -0.242 0.000 0.991 223 F HN 0.030 nan 8.300 nan 0.000 0.474 224 Q N 0.824 120.675 119.800 0.085 0.000 2.084 224 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 224 Q C 1.901 177.858 176.000 -0.072 0.000 0.978 224 Q CA 2.069 57.873 55.803 0.002 0.000 0.844 224 Q CB -0.332 28.451 28.738 0.076 0.000 0.898 224 Q HN 0.489 nan 8.270 nan 0.000 0.426 225 E N -0.341 119.806 120.200 -0.089 0.000 2.097 225 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 225 E C 1.922 178.434 176.600 -0.147 0.000 1.000 225 E CA 1.313 57.646 56.400 -0.113 0.000 0.804 225 E CB -0.009 29.611 29.700 -0.133 0.000 0.740 225 E HN 0.362 nan 8.360 nan 0.000 0.454 226 E N 0.218 120.290 120.200 -0.214 0.000 2.072 226 E HA -0.106 4.244 4.350 -0.000 0.000 0.190 226 E C 2.332 178.800 176.600 -0.219 0.000 0.982 226 E CA 0.515 56.762 56.400 -0.255 0.000 0.803 226 E CB -0.248 29.211 29.700 -0.402 0.000 0.755 226 E HN 0.118 nan 8.360 nan 0.000 0.453 227 V N 2.384 122.158 119.914 -0.234 0.000 2.295 227 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 227 V C 1.818 177.853 176.094 -0.098 0.000 1.049 227 V CA 2.073 64.259 62.300 -0.189 0.000 1.024 227 V CB -0.509 31.112 31.823 -0.336 0.000 0.648 227 V HN 0.130 nan 8.190 nan 0.000 0.447 228 D N 0.116 120.467 120.400 -0.081 0.000 2.104 228 D HA -0.185 4.455 4.640 -0.000 0.000 0.194 228 D C 2.183 178.453 176.300 -0.050 0.000 0.994 228 D CA 1.294 55.268 54.000 -0.044 0.000 0.830 228 D CB -0.318 40.461 40.800 -0.035 0.000 0.959 228 D HN 0.412 nan 8.370 nan 0.000 0.452 229 K N -0.093 120.263 120.400 -0.073 0.000 2.360 229 K HA -0.031 4.289 4.320 -0.000 0.000 0.201 229 K C 0.927 177.490 176.600 -0.061 0.000 1.046 229 K CA 0.626 56.872 56.287 -0.069 0.000 0.945 229 K CB 0.293 32.741 32.500 -0.088 0.000 0.750 229 K HN -0.061 nan 8.250 nan 0.000 0.464 230 R N 0.293 120.755 120.500 -0.063 0.000 2.662 230 R HA 0.122 4.461 4.340 -0.000 0.000 0.396 230 R C 0.895 177.179 176.300 -0.026 0.000 1.096 230 R CA -0.036 56.034 56.100 -0.049 0.000 1.081 230 R CB 0.358 30.620 30.300 -0.064 0.000 1.382 230 R HN 0.098 nan 8.270 nan 0.000 0.580 231 K N 1.676 122.065 120.400 -0.018 0.000 2.001 231 K HA -0.193 4.127 4.320 -0.000 0.000 0.214 231 K C 1.148 177.752 176.600 0.007 0.000 1.050 231 K CA 1.967 58.255 56.287 0.002 0.000 0.934 231 K CB 0.281 32.785 32.500 0.005 0.000 0.718 231 K HN 0.228 nan 8.250 nan 0.000 0.443 232 E N 0.012 120.212 120.200 -0.000 0.000 2.106 232 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 232 E C 1.997 178.598 176.600 0.001 0.000 0.984 232 E CA 1.300 57.701 56.400 0.002 0.000 0.806 232 E CB -0.018 29.681 29.700 -0.003 0.000 0.750 232 E HN 0.354 nan 8.360 nan 0.000 0.458 233 E N 1.164 121.361 120.200 -0.005 0.000 2.051 233 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 233 E C 2.100 178.700 176.600 0.000 0.000 0.991 233 E CA 0.771 57.166 56.400 -0.007 0.000 0.799 233 E CB -0.198 29.492 29.700 -0.017 0.000 0.748 233 E HN 0.174 nan 8.360 nan 0.000 0.449 234 L N 0.721 121.948 121.223 0.007 0.000 2.012 234 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 234 L C 2.319 179.208 176.870 0.032 0.000 1.073 234 L CA 1.534 56.389 54.840 0.025 0.000 0.748 234 L CB -0.390 41.694 42.059 0.042 0.000 0.891 234 L HN 0.166 nan 8.230 nan 0.000 0.431 235 E N -0.136 120.082 120.200 0.029 0.000 2.110 235 E HA -0.274 4.076 4.350 -0.000 0.000 0.193 235 E C 2.134 178.746 176.600 0.020 0.000 0.988 235 E CA 1.098 57.516 56.400 0.030 0.000 0.804 235 E CB -0.026 29.690 29.700 0.027 0.000 0.745 235 E HN 0.324 nan 8.360 nan 0.000 0.458 236 K N 0.712 121.120 120.400 0.012 0.000 2.097 236 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 236 K C 1.844 178.447 176.600 0.005 0.000 1.050 236 K CA 1.150 57.441 56.287 0.007 0.000 0.938 236 K CB 0.005 32.506 32.500 0.001 0.000 0.718 236 K HN 0.066 nan 8.250 nan 0.000 0.442 237 A N -0.027 122.797 122.820 0.007 0.000 2.208 237 A HA 0.206 4.526 4.320 -0.000 0.000 0.209 237 A C 1.297 178.888 177.584 0.011 0.000 1.161 237 A CA 0.730 52.769 52.037 0.003 0.000 0.782 237 A CB -0.362 18.636 19.000 -0.003 0.000 0.816 237 A HN 0.531 nan 8.150 nan 0.000 0.477 238 G N -1.167 107.646 108.800 0.022 0.000 2.160 238 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.251 238 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.251 238 G C 0.089 175.017 174.900 0.047 0.000 1.008 238 G CA 0.223 45.342 45.100 0.031 0.000 0.724 238 G HN 0.782 nan 8.290 nan 0.000 0.514 239 V N 1.398 121.345 119.914 0.055 0.000 2.432 239 V HA 0.398 4.518 4.120 -0.000 0.000 0.271 239 V C 0.085 176.249 176.094 0.117 0.000 1.046 239 V CA -0.886 61.465 62.300 0.085 0.000 0.945 239 V CB 1.362 33.234 31.823 0.081 0.000 0.992 239 V HN 0.364 nan 8.190 nan 0.000 0.471 240 N N 3.312 122.098 118.700 0.143 0.000 2.372 240 N HA 0.308 5.047 4.740 -0.000 0.000 0.291 240 N C -1.003 174.647 175.510 0.233 0.000 1.024 240 N CA -0.464 52.683 53.050 0.161 0.000 0.873 240 N CB 2.056 40.612 38.487 0.115 0.000 1.206 240 N HN 0.689 nan 8.380 nan 0.000 0.486 241 Y N 2.178 122.545 120.300 0.111 0.000 2.327 241 Y HA 0.322 4.871 4.550 -0.000 0.000 0.336 241 Y C -0.263 175.689 175.900 0.086 0.000 1.035 241 Y CA -0.540 57.639 58.100 0.132 0.000 1.165 241 Y CB 0.684 39.232 38.460 0.147 0.000 1.181 241 Y HN 0.298 nan 8.280 nan 0.000 0.494 242 R N 6.642 126.810 120.500 -0.553 0.000 2.422 242 R HA 0.150 4.490 4.340 -0.000 0.000 0.307 242 R C -1.798 174.026 176.300 -0.794 0.000 1.004 242 R CA -0.911 54.824 56.100 -0.608 0.000 0.882 242 R CB 1.230 31.162 30.300 -0.613 0.000 1.164 242 R HN 0.696 nan 8.270 nan 0.000 0.489 243 Y N 4.242 124.065 120.300 -0.795 0.000 2.316 243 Y HA 0.380 4.930 4.550 -0.000 0.000 0.331 243 Y C -0.379 175.327 175.900 -0.323 0.000 1.083 243 Y CA 0.057 57.871 58.100 -0.477 0.000 1.206 243 Y CB 0.807 39.157 38.460 -0.183 0.000 1.195 243 Y HN 0.474 nan 8.280 nan 0.000 0.497 244 M N 5.466 124.317 119.600 -1.248 0.000 2.691 244 M HA 0.425 4.904 4.480 -0.000 0.000 0.293 244 M C -1.322 174.441 176.300 -0.896 0.000 1.259 244 M CA -0.950 53.834 55.300 -0.860 0.000 0.827 244 M CB 2.104 34.339 32.600 -0.607 0.000 1.753 244 M HN 0.454 nan 8.290 nan 0.000 0.465 245 L N 1.332 122.296 121.223 -0.433 0.000 2.371 245 L HA 0.168 4.508 4.340 -0.000 0.000 0.272 245 L C 1.210 177.977 176.870 -0.173 0.000 1.124 245 L CA -0.251 54.453 54.840 -0.226 0.000 0.816 245 L CB 0.736 42.742 42.059 -0.090 0.000 1.129 245 L HN 0.693 nan 8.230 nan 0.000 0.448 246 I N 1.889 122.409 120.570 -0.082 0.000 2.286 246 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 246 I C 2.036 178.193 176.117 0.066 0.000 1.115 246 I CA 1.762 63.069 61.300 0.011 0.000 1.392 246 I CB -0.322 37.707 38.000 0.047 0.000 1.065 246 I HN 0.839 nan 8.210 nan 0.000 0.418 247 D N -0.747 119.673 120.400 0.034 0.000 2.162 247 D HA -0.189 4.451 4.640 -0.000 0.000 0.203 247 D C 1.593 177.896 176.300 0.004 0.000 0.967 247 D CA 1.078 55.102 54.000 0.041 0.000 0.840 247 D CB -0.887 39.933 40.800 0.034 0.000 0.972 247 D HN 0.293 nan 8.370 nan 0.000 0.482 248 D N 1.507 121.880 120.400 -0.043 0.000 2.104 248 D HA -0.125 4.515 4.640 -0.000 0.000 0.194 248 D C 2.199 178.428 176.300 -0.118 0.000 0.994 248 D CA 2.058 56.005 54.000 -0.088 0.000 0.830 248 D CB -0.522 40.197 40.800 -0.135 0.000 0.959 248 D HN 0.341 nan 8.370 nan 0.000 0.452 249 A N 1.096 123.829 122.820 -0.145 0.000 1.883 249 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 249 A C 2.348 179.795 177.584 -0.228 0.000 1.186 249 A CA 2.634 54.548 52.037 -0.205 0.000 0.624 249 A CB -0.876 18.024 19.000 -0.168 0.000 0.822 249 A HN 0.254 nan 8.150 nan 0.000 0.444 250 A N -0.262 122.526 122.820 -0.054 0.000 1.902 250 A HA 0.141 4.461 4.320 -0.000 0.000 0.217 250 A C 2.526 180.123 177.584 0.021 0.000 1.181 250 A CA 2.252 54.312 52.037 0.040 0.000 0.623 250 A CB -1.068 18.080 19.000 0.247 0.000 0.818 250 A HN 1.100 nan 8.150 nan 0.000 0.443 251 A N -0.976 121.855 122.820 0.018 0.000 1.877 251 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 251 A C 2.135 179.736 177.584 0.029 0.000 1.186 251 A CA 1.650 53.699 52.037 0.021 0.000 0.620 251 A CB -0.531 18.471 19.000 0.004 0.000 0.822 251 A HN 0.537 nan 8.150 nan 0.000 0.443 252 Q N -0.792 119.018 119.800 0.017 0.000 2.124 252 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 252 Q C 2.094 178.196 176.000 0.171 0.000 0.977 252 Q CA 1.274 57.133 55.803 0.093 0.000 0.850 252 Q CB -0.451 28.320 28.738 0.054 0.000 0.901 252 Q HN 0.678 nan 8.270 nan 0.000 0.429 253 I N 0.586 121.191 120.570 0.058 0.000 2.127 253 I HA -0.295 3.875 4.170 -0.000 0.000 0.241 253 I C 2.180 178.425 176.117 0.214 0.000 1.075 253 I CA 0.868 62.115 61.300 -0.087 0.000 1.334 253 I CB -0.380 37.382 38.000 -0.397 0.000 1.040 253 I HN 0.136 nan 8.210 nan 0.000 0.405 254 L N 0.150 121.521 121.223 0.246 0.000 2.261 254 L HA -0.173 4.167 4.340 -0.000 0.000 0.216 254 L C 2.374 179.349 176.870 0.174 0.000 1.114 254 L CA 1.707 56.714 54.840 0.277 0.000 0.777 254 L CB -0.671 41.456 42.059 0.114 0.000 0.910 254 L HN 0.149 nan 8.230 nan 0.000 0.440 255 R N -1.258 119.336 120.500 0.157 0.000 2.254 255 R HA 0.095 4.435 4.340 -0.000 0.000 0.195 255 R C 1.065 177.453 176.300 0.146 0.000 0.957 255 R CA 0.524 56.686 56.100 0.103 0.000 1.024 255 R CB 0.254 30.599 30.300 0.074 0.000 0.952 255 R HN 0.510 nan 8.270 nan 0.000 0.484 256 S N -0.105 115.723 115.700 0.213 0.000 2.655 256 S HA 0.007 4.477 4.470 -0.000 0.000 0.265 256 S C 0.862 175.593 174.600 0.219 0.000 1.240 256 S CA -0.580 57.722 58.200 0.170 0.000 0.986 256 S CB 1.345 64.585 63.200 0.066 0.000 0.985 256 S HN 0.370 nan 8.310 nan 0.000 0.562 257 E N -0.098 120.181 120.200 0.131 0.000 2.502 257 E HA 0.389 4.739 4.350 -0.000 0.000 0.194 257 E C 1.072 177.719 176.600 0.078 0.000 1.062 257 E CA -0.070 56.411 56.400 0.136 0.000 0.867 257 E CB -0.913 28.840 29.700 0.088 0.000 0.888 257 E HN 1.126 nan 8.360 nan 0.000 0.510 258 G N 0.266 109.019 108.800 -0.079 0.000 2.642 258 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.231 258 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.231 258 G C 0.726 175.515 174.900 -0.185 0.000 1.338 258 G CA -0.089 44.857 45.100 -0.256 0.000 0.883 258 G HN 1.115 nan 8.290 nan 0.000 0.570 259 G N -2.150 106.545 108.800 -0.175 0.000 2.179 259 G HA2 0.193 4.153 3.960 -0.000 0.000 0.220 259 G HA3 0.193 4.153 3.960 -0.000 0.000 0.220 259 G C 0.425 175.245 174.900 -0.133 0.000 0.990 259 G CA 1.441 46.475 45.100 -0.111 0.000 0.646 259 G HN 2.393 nan 8.290 nan 0.000 0.517 260 M N -0.206 119.241 119.600 -0.254 0.000 2.724 260 M HA 0.908 5.388 4.480 -0.000 0.000 0.310 260 M C -0.557 175.653 176.300 -0.150 0.000 1.217 260 M CA -1.798 53.345 55.300 -0.261 0.000 0.894 260 M CB 1.408 33.602 32.600 -0.676 0.000 1.719 260 M HN 0.444 nan 8.290 nan 0.000 0.479 261 L N 2.851 124.075 121.223 0.002 0.000 2.313 261 L HA 0.412 4.752 4.340 -0.000 0.000 0.282 261 L C -1.581 175.408 176.870 0.197 0.000 1.092 261 L CA 0.318 55.234 54.840 0.127 0.000 0.831 261 L CB 0.489 42.681 42.059 0.221 0.000 1.159 261 L HN 0.729 nan 8.230 nan 0.000 0.442 262 W N 6.929 128.226 121.300 -0.005 0.000 2.288 262 W HA 0.659 5.319 4.660 -0.000 0.000 0.325 262 W C -0.551 176.094 176.519 0.211 0.000 1.019 262 W CA -1.602 55.794 57.345 0.085 0.000 1.403 262 W CB 0.684 30.140 29.460 -0.005 0.000 1.226 262 W HN 0.805 nan 8.180 nan 0.000 0.391 263 A N 5.264 128.428 122.820 0.574 0.000 2.362 263 A HA 0.610 4.930 4.320 -0.000 0.000 0.276 263 A C -0.696 177.239 177.584 0.585 0.000 1.153 263 A CA -0.048 52.336 52.037 0.577 0.000 0.813 263 A CB 0.115 19.447 19.000 0.554 0.000 1.081 263 A HN 0.585 nan 8.150 nan 0.000 0.507 264 C N 3.009 122.563 119.300 0.423 0.000 2.563 264 C HA 0.579 5.039 4.460 -0.000 0.000 0.314 264 C C 0.686 175.771 174.990 0.159 0.000 1.199 264 C CA -0.628 58.450 59.018 0.099 0.000 1.564 264 C CB 1.091 28.632 27.740 -0.332 0.000 2.173 264 C HN 0.971 nan 8.230 nan 0.000 0.485 265 M N 1.996 121.656 119.600 0.101 0.000 2.131 265 M HA 0.035 4.515 4.480 -0.000 0.000 0.283 265 M C 1.635 177.889 176.300 -0.077 0.000 1.225 265 M CA 0.159 55.446 55.300 -0.021 0.000 1.153 265 M CB 0.263 32.750 32.600 -0.188 0.000 1.380 265 M HN 0.803 nan 8.290 nan 0.000 0.458 266 N N 0.183 118.845 118.700 -0.064 0.000 2.025 266 N HA -0.215 4.525 4.740 -0.000 0.000 0.194 266 N C 1.485 177.021 175.510 0.043 0.000 1.044 266 N CA 1.989 54.972 53.050 -0.112 0.000 0.851 266 N CB -0.364 38.045 38.487 -0.129 0.000 1.036 266 N HN 0.595 nan 8.380 nan 0.000 0.422 267 Y N 1.548 121.914 120.300 0.110 0.000 2.114 267 Y HA -0.157 4.393 4.550 0.000 0.000 0.284 267 Y C 2.214 178.120 175.900 0.011 0.000 1.143 267 Y CA 2.050 60.243 58.100 0.156 0.000 1.135 267 Y CB -0.556 37.952 38.460 0.081 0.000 0.980 267 Y HN 0.160 nan 8.280 nan 0.000 0.499 268 E N -0.498 119.681 120.200 -0.035 0.000 2.097 268 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 268 E C 2.436 178.869 176.600 -0.279 0.000 1.000 268 E CA 1.507 57.796 56.400 -0.185 0.000 0.804 268 E CB -0.792 28.819 29.700 -0.147 0.000 0.740 268 E HN 0.612 nan 8.360 nan 0.000 0.454 269 G N 0.604 109.259 108.800 -0.240 0.000 2.408 269 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.217 269 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.217 269 G C 1.383 176.146 174.900 -0.228 0.000 1.150 269 G CA 0.881 45.822 45.100 -0.266 0.000 0.776 269 G HN 0.192 nan 8.290 nan 0.000 0.542 270 D N 0.902 121.185 120.400 -0.196 0.000 2.092 270 D HA -0.100 4.539 4.640 -0.000 0.000 0.193 270 D C 2.564 178.762 176.300 -0.169 0.000 0.994 270 D CA 0.765 54.670 54.000 -0.159 0.000 0.828 270 D CB -0.272 40.495 40.800 -0.055 0.000 0.963 270 D HN 0.359 nan 8.370 nan 0.000 0.450 271 I N -0.032 120.394 120.570 -0.241 0.000 2.142 271 I HA -0.258 3.912 4.170 -0.000 0.000 0.240 271 I C 2.379 178.408 176.117 -0.146 0.000 1.078 271 I CA 0.787 61.959 61.300 -0.213 0.000 1.343 271 I CB -0.220 37.604 38.000 -0.293 0.000 1.046 271 I HN 0.062 nan 8.210 nan 0.000 0.405 272 M N 0.521 120.003 119.600 -0.197 0.000 2.319 272 M HA -0.097 4.383 4.480 -0.000 0.000 0.265 272 M C 2.634 178.871 176.300 -0.104 0.000 1.068 272 M CA 1.536 56.735 55.300 -0.169 0.000 1.118 272 M CB -1.391 30.944 32.600 -0.443 0.000 1.395 272 M HN 0.357 nan 8.290 nan 0.000 0.435 273 S N 0.275 115.895 115.700 -0.134 0.000 2.368 273 S HA -0.146 4.324 4.470 -0.000 0.000 0.225 273 S C 1.548 176.133 174.600 -0.025 0.000 1.030 273 S CA 1.285 59.435 58.200 -0.082 0.000 0.999 273 S CB -0.500 62.634 63.200 -0.111 0.000 0.844 273 S HN 0.368 nan 8.310 nan 0.000 0.459 274 D N 1.230 121.611 120.400 -0.032 0.000 2.117 274 D HA -0.019 4.620 4.640 -0.000 0.000 0.198 274 D C 1.905 178.233 176.300 0.046 0.000 0.982 274 D CA 1.115 55.116 54.000 0.002 0.000 0.828 274 D CB -0.358 40.434 40.800 -0.014 0.000 0.967 274 D HN 0.401 nan 8.370 nan 0.000 0.464 275 M N 0.271 119.901 119.600 0.050 0.000 2.086 275 M HA -0.148 4.332 4.480 -0.000 0.000 0.261 275 M C 1.711 178.126 176.300 0.193 0.000 1.067 275 M CA 1.193 56.554 55.300 0.102 0.000 1.116 275 M CB 0.168 32.826 32.600 0.098 0.000 1.348 275 M HN -0.091 nan 8.290 nan 0.000 0.407 276 I N 0.610 121.313 120.570 0.222 0.000 2.315 276 I HA -0.156 4.013 4.170 -0.000 0.000 0.248 276 I C 2.725 179.074 176.117 0.388 0.000 1.117 276 I CA 1.362 62.870 61.300 0.347 0.000 1.404 276 I CB -2.046 36.106 38.000 0.253 0.000 1.071 276 I HN 0.309 nan 8.210 nan 0.000 0.419 277 A N 0.396 123.351 122.820 0.225 0.000 1.908 277 A HA -0.256 4.063 4.320 -0.000 0.000 0.218 277 A C 2.642 180.342 177.584 0.194 0.000 1.181 277 A CA 2.342 54.492 52.037 0.188 0.000 0.627 277 A CB -0.933 18.113 19.000 0.076 0.000 0.818 277 A HN 0.427 nan 8.150 nan 0.000 0.445 278 S N -0.575 115.218 115.700 0.154 0.000 2.382 278 S HA -0.050 4.420 4.470 -0.000 0.000 0.228 278 S C 2.025 176.697 174.600 0.120 0.000 1.027 278 S CA 1.756 60.026 58.200 0.117 0.000 0.991 278 S CB -0.712 62.546 63.200 0.097 0.000 0.823 278 S HN 0.724 nan 8.310 nan 0.000 0.469 279 G N -0.571 108.340 108.800 0.185 0.000 2.448 279 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.219 279 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.219 279 G C 1.060 175.962 174.900 0.003 0.000 1.127 279 G CA 0.544 45.681 45.100 0.060 0.000 0.766 279 G HN 0.578 nan 8.290 nan 0.000 0.552 280 F N 0.578 120.669 119.950 0.234 0.000 2.416 280 F HA 0.323 4.849 4.527 -0.000 0.000 0.296 280 F C 1.985 177.717 175.800 -0.113 0.000 1.099 280 F CA 0.992 59.064 58.000 0.120 0.000 1.427 280 F CB 0.476 39.527 39.000 0.086 0.000 1.079 280 F HN 0.400 nan 8.300 nan 0.000 0.536 281 G N -0.689 108.036 108.800 -0.125 0.000 2.214 281 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.200 281 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.200 281 G C -0.501 173.917 174.900 -0.803 0.000 1.126 281 G CA -0.205 44.413 45.100 -0.803 0.000 1.284 281 G HN 0.177 nan 8.290 nan 0.000 0.493 282 S N 0.160 115.378 115.700 -0.804 0.000 2.545 282 S HA 0.498 4.968 4.470 -0.000 0.000 0.275 282 S C 1.645 176.161 174.600 -0.141 0.000 1.299 282 S CA 0.105 58.104 58.200 -0.336 0.000 1.048 282 S CB 1.085 64.173 63.200 -0.185 0.000 0.938 282 S HN 0.818 nan 8.310 nan 0.000 0.496 283 L N 5.074 126.266 121.223 -0.051 0.000 2.261 283 L HA 0.049 4.389 4.340 -0.000 0.000 0.216 283 L C 2.494 179.383 176.870 0.031 0.000 1.114 283 L CA 1.678 56.518 54.840 0.001 0.000 0.777 283 L CB -0.648 41.431 42.059 0.034 0.000 0.910 283 L HN 0.935 nan 8.230 nan 0.000 0.440 284 G N -0.812 107.983 108.800 -0.008 0.000 2.501 284 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.220 284 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.220 284 G C 1.291 176.186 174.900 -0.008 0.000 1.114 284 G CA 0.491 45.591 45.100 0.001 0.000 0.757 284 G HN 0.393 nan 8.290 nan 0.000 0.559 285 L N -0.385 120.802 121.223 -0.060 0.000 2.818 285 L HA 0.438 4.778 4.340 -0.000 0.000 0.243 285 L C 0.287 177.082 176.870 -0.124 0.000 1.185 285 L CA -0.487 54.281 54.840 -0.120 0.000 0.988 285 L CB 0.356 42.334 42.059 -0.136 0.000 1.292 285 L HN 0.132 nan 8.230 nan 0.000 0.519 286 M N 1.563 121.127 119.600 -0.060 0.000 2.088 286 M HA 0.270 4.750 4.480 -0.000 0.000 0.346 286 M C 0.417 176.698 176.300 -0.032 0.000 1.111 286 M CA -0.372 54.891 55.300 -0.062 0.000 1.017 286 M CB 0.939 33.517 32.600 -0.037 0.000 1.568 286 M HN 0.098 nan 8.290 nan 0.000 0.445 287 T N 1.456 115.995 114.554 -0.025 0.000 2.902 287 T HA 0.795 5.145 4.350 -0.000 0.000 0.280 287 T C -0.211 174.517 174.700 0.045 0.000 0.992 287 T CA -0.825 61.309 62.100 0.057 0.000 1.015 287 T CB 1.368 70.324 68.868 0.146 0.000 1.044 287 T HN 0.683 nan 8.240 nan 0.000 0.520 288 S N -0.007 115.738 115.700 0.075 0.000 2.540 288 S HA 0.664 5.134 4.470 -0.000 0.000 0.275 288 S C -1.646 172.974 174.600 0.033 0.000 1.123 288 S CA -0.679 57.536 58.200 0.025 0.000 0.907 288 S CB 1.664 64.843 63.200 -0.035 0.000 1.081 288 S HN 1.199 nan 8.310 nan 0.000 0.476 289 V N 5.888 125.789 119.914 -0.021 0.000 2.697 289 V HA 0.537 4.657 4.120 -0.000 0.000 0.300 289 V C -0.994 175.029 176.094 -0.117 0.000 1.115 289 V CA -0.768 61.431 62.300 -0.169 0.000 0.912 289 V CB 1.598 33.255 31.823 -0.277 0.000 1.024 289 V HN 0.995 nan 8.190 nan 0.000 0.431 290 L N 7.561 128.668 121.223 -0.193 0.000 2.331 290 L HA 0.748 5.088 4.340 -0.000 0.000 0.278 290 L C -0.991 175.747 176.870 -0.220 0.000 1.106 290 L CA 0.121 54.874 54.840 -0.146 0.000 0.824 290 L CB 1.346 43.326 42.059 -0.131 0.000 1.142 290 L HN 0.570 nan 8.230 nan 0.000 0.443 291 V N 4.113 123.964 119.914 -0.104 0.000 2.656 291 V HA 0.527 4.647 4.120 -0.000 0.000 0.307 291 V C -0.067 175.980 176.094 -0.079 0.000 1.051 291 V CA -0.413 61.708 62.300 -0.299 0.000 0.893 291 V CB 2.013 33.602 31.823 -0.390 0.000 0.999 291 V HN 0.934 nan 8.190 nan 0.000 0.426 292 S N 3.952 119.595 115.700 -0.094 0.000 2.718 292 S HA 0.602 5.072 4.470 -0.000 0.000 0.300 292 S C -2.136 172.448 174.600 -0.025 0.000 1.117 292 S CA -1.623 56.558 58.200 -0.031 0.000 1.002 292 S CB 2.034 65.223 63.200 -0.018 0.000 1.092 292 S HN 0.441 nan 8.310 nan 0.000 0.542 293 P HA -0.088 nan 4.420 nan 0.000 0.218 293 P C 0.472 177.759 177.300 -0.023 0.000 1.148 293 P CA 1.334 64.408 63.100 -0.043 0.000 0.822 293 P CB -0.172 31.490 31.700 -0.064 0.000 0.784 294 D N -1.796 118.597 120.400 -0.011 0.000 2.370 294 D HA 0.134 4.774 4.640 -0.000 0.000 0.230 294 D C 1.136 177.466 176.300 0.050 0.000 1.143 294 D CA 0.082 54.086 54.000 0.006 0.000 0.834 294 D CB -1.060 39.736 40.800 -0.007 0.000 0.944 294 D HN 0.189 nan 8.370 nan 0.000 0.504 295 G N -0.271 108.578 108.800 0.082 0.000 2.147 295 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.244 295 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.244 295 G C 0.100 175.182 174.900 0.304 0.000 1.005 295 G CA 0.180 45.402 45.100 0.204 0.000 0.713 295 G HN 0.377 nan 8.290 nan 0.000 0.515 296 V N 0.309 120.335 119.914 0.186 0.000 2.546 296 V HA 0.604 4.724 4.120 -0.000 0.000 0.284 296 V C 0.029 176.249 176.094 0.210 0.000 1.050 296 V CA -0.351 62.073 62.300 0.206 0.000 0.981 296 V CB 1.075 32.962 31.823 0.106 0.000 0.990 296 V HN 0.232 nan 8.190 nan 0.000 0.474 297 Y N 2.435 122.753 120.300 0.029 0.000 2.391 297 Y HA 0.540 5.090 4.550 -0.000 0.000 0.341 297 Y C 0.098 175.961 175.900 -0.062 0.000 0.965 297 Y CA -0.978 57.088 58.100 -0.057 0.000 1.067 297 Y CB 1.884 40.354 38.460 0.017 0.000 1.199 297 Y HN 0.641 nan 8.280 nan 0.000 0.450 298 E N 4.119 124.241 120.200 -0.131 0.000 2.265 298 E HA 0.402 4.752 4.350 -0.000 0.000 0.262 298 E C -1.898 174.586 176.600 -0.194 0.000 0.889 298 E CA -0.520 55.851 56.400 -0.049 0.000 0.789 298 E CB 0.920 30.599 29.700 -0.034 0.000 1.221 298 E HN 0.444 nan 8.360 nan 0.000 0.414 299 F N 2.530 122.516 119.950 0.060 0.000 2.404 299 F HA 0.472 4.999 4.527 -0.000 0.000 0.339 299 F C 0.521 176.342 175.800 0.035 0.000 1.105 299 F CA -0.394 57.643 58.000 0.062 0.000 1.087 299 F CB 1.471 40.508 39.000 0.062 0.000 1.143 299 F HN 0.407 nan 8.300 nan 0.000 0.491 300 E N 1.247 121.558 120.200 0.185 0.000 2.378 300 E HA 0.588 4.938 4.350 -0.000 0.000 0.283 300 E C -1.443 175.188 176.600 0.051 0.000 0.979 300 E CA -0.892 55.565 56.400 0.094 0.000 0.795 300 E CB 1.856 31.548 29.700 -0.014 0.000 1.221 300 E HN 0.748 nan 8.360 nan 0.000 0.428 301 A N 2.044 124.863 122.820 -0.002 0.000 2.483 301 A HA 0.438 4.758 4.320 -0.000 0.000 0.238 301 A C 1.002 178.433 177.584 -0.256 0.000 1.070 301 A CA 0.850 52.793 52.037 -0.157 0.000 0.770 301 A CB 0.609 19.354 19.000 -0.425 0.000 1.008 301 A HN 0.739 nan 8.150 nan 0.000 0.497 302 A N 1.353 124.060 122.820 -0.188 0.000 2.014 302 A HA 0.161 4.480 4.320 -0.000 0.000 0.218 302 A C 1.040 178.549 177.584 -0.124 0.000 1.163 302 A CA 1.479 53.440 52.037 -0.127 0.000 0.652 302 A CB -0.983 17.981 19.000 -0.059 0.000 0.808 302 A HN 1.129 nan 8.150 nan 0.000 0.449 303 H N -2.095 116.965 119.070 -0.016 0.000 2.639 303 H HA 0.602 5.158 4.556 -0.000 0.000 0.373 303 H C 0.951 176.253 175.328 -0.044 0.000 1.372 303 H CA -0.517 55.511 56.048 -0.033 0.000 1.448 303 H CB -0.157 29.583 29.762 -0.037 0.000 1.544 303 H HN 0.111 nan 8.280 nan 0.000 0.615 304 G N -1.394 107.515 108.800 0.182 0.000 2.630 304 G HA2 0.222 4.182 3.960 -0.000 0.000 0.223 304 G HA3 0.222 4.182 3.960 -0.000 0.000 0.223 304 G C 0.789 175.765 174.900 0.127 0.000 1.434 304 G CA -0.164 44.986 45.100 0.084 0.000 1.057 304 G HN 0.922 nan 8.290 nan 0.000 0.570 305 T N -2.628 111.925 114.554 -0.002 0.000 3.113 305 T HA 0.116 4.466 4.350 -0.000 0.000 0.256 305 T C 0.799 175.442 174.700 -0.096 0.000 1.131 305 T CA 0.613 62.678 62.100 -0.059 0.000 1.074 305 T CB -0.324 68.472 68.868 -0.121 0.000 0.944 305 T HN 1.349 nan 8.240 nan 0.000 0.516 306 V N 2.188 122.036 119.914 -0.111 0.000 6.078 306 V HA -0.307 3.813 4.120 -0.000 0.000 0.301 306 V C 1.762 177.765 176.094 -0.152 0.000 0.571 306 V CA 1.002 63.183 62.300 -0.198 0.000 0.625 306 V CB -2.942 28.698 31.823 -0.304 0.000 0.271 306 V HN 0.840 nan 8.190 nan 0.000 0.788 307 R N 1.116 121.511 120.500 -0.174 0.000 2.120 307 R HA -0.091 4.249 4.340 -0.000 0.000 0.234 307 R C 2.059 178.093 176.300 -0.444 0.000 1.123 307 R CA 1.776 57.676 56.100 -0.332 0.000 0.975 307 R CB -0.168 29.940 30.300 -0.320 0.000 0.866 307 R HN 0.619 nan 8.270 nan 0.000 0.446 308 R N 0.253 120.654 120.500 -0.165 0.000 2.083 308 R HA -0.121 4.219 4.340 -0.000 0.000 0.237 308 R C 2.232 178.629 176.300 0.162 0.000 1.137 308 R CA 2.110 58.224 56.100 0.023 0.000 0.951 308 R CB -0.542 29.833 30.300 0.125 0.000 0.851 308 R HN 0.596 nan 8.270 nan 0.000 0.434 309 H N -1.628 117.436 119.070 -0.010 0.000 2.395 309 H HA -0.150 4.406 4.556 -0.000 0.000 0.299 309 H C 1.942 177.342 175.328 0.120 0.000 1.070 309 H CA 1.104 57.184 56.048 0.054 0.000 1.356 309 H CB -0.052 29.731 29.762 0.034 0.000 1.401 309 H HN 0.204 nan 8.280 nan 0.000 0.524 310 Y N 1.231 121.577 120.300 0.075 0.000 2.165 310 Y HA -0.321 4.229 4.550 -0.000 0.000 0.286 310 Y C 1.907 177.952 175.900 0.243 0.000 1.155 310 Y CA 1.495 59.642 58.100 0.080 0.000 1.164 310 Y CB -0.732 37.697 38.460 -0.052 0.000 0.978 310 Y HN 0.225 nan 8.280 nan 0.000 0.513 311 Y N -0.907 119.478 120.300 0.142 0.000 2.274 311 Y HA -0.232 4.318 4.550 -0.000 0.000 0.290 311 Y C 2.504 178.409 175.900 0.008 0.000 1.145 311 Y CA 0.374 58.492 58.100 0.029 0.000 1.203 311 Y CB -0.082 38.425 38.460 0.079 0.000 0.984 311 Y HN -0.026 nan 8.280 nan 0.000 0.533 312 R N -0.290 120.329 120.500 0.199 0.000 2.062 312 R HA -0.175 4.165 4.340 -0.000 0.000 0.229 312 R C 2.072 178.431 176.300 0.100 0.000 1.128 312 R CA 1.316 57.486 56.100 0.118 0.000 0.960 312 R CB -1.282 29.069 30.300 0.084 0.000 0.855 312 R HN 0.451 nan 8.270 nan 0.000 0.432 313 Y N 1.794 122.088 120.300 -0.010 0.000 2.151 313 Y HA -0.193 4.357 4.550 -0.000 0.000 0.284 313 Y C 2.055 177.901 175.900 -0.091 0.000 1.166 313 Y CA 1.560 59.640 58.100 -0.033 0.000 1.163 313 Y CB -0.381 38.083 38.460 0.007 0.000 0.974 313 Y HN -0.048 nan 8.280 nan 0.000 0.511 314 L N 0.225 121.403 121.223 -0.074 0.000 2.362 314 L HA -0.162 4.178 4.340 -0.000 0.000 0.219 314 L C 1.606 178.405 176.870 -0.119 0.000 1.134 314 L CA 0.942 55.692 54.840 -0.151 0.000 0.807 314 L CB -0.358 41.619 42.059 -0.137 0.000 0.927 314 L HN 0.130 nan 8.230 nan 0.000 0.447 315 K N -0.127 120.225 120.400 -0.081 0.000 2.387 315 K HA 0.240 4.559 4.320 -0.000 0.000 0.198 315 K C 1.216 177.765 176.600 -0.085 0.000 1.022 315 K CA 0.724 56.973 56.287 -0.063 0.000 1.128 315 K CB 0.856 33.343 32.500 -0.023 0.000 0.853 315 K HN 0.301 nan 8.250 nan 0.000 0.523 316 G N 1.156 109.866 108.800 -0.150 0.000 2.201 316 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.212 316 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.212 316 G C -0.166 174.658 174.900 -0.127 0.000 0.994 316 G CA -0.386 44.617 45.100 -0.160 0.000 0.644 316 G HN 0.350 nan 8.290 nan 0.000 0.508 317 E N 1.078 121.232 120.200 -0.076 0.000 2.343 317 E HA 0.435 4.785 4.350 -0.000 0.000 0.269 317 E C 0.294 176.922 176.600 0.046 0.000 1.047 317 E CA -0.442 55.954 56.400 -0.008 0.000 0.874 317 E CB 0.813 30.522 29.700 0.015 0.000 1.033 317 E HN 0.247 nan 8.360 nan 0.000 0.409 318 K N 1.370 121.807 120.400 0.060 0.000 2.295 318 K HA 0.138 4.458 4.320 -0.000 0.000 0.270 318 K C 0.223 176.875 176.600 0.087 0.000 1.011 318 K CA -0.008 56.342 56.287 0.105 0.000 0.953 318 K CB 0.811 33.363 32.500 0.087 0.000 0.956 318 K HN 0.565 nan 8.250 nan 0.000 0.477 319 T N -2.657 111.958 114.554 0.102 0.000 2.926 319 T HA 0.215 4.565 4.350 -0.000 0.000 0.289 319 T C 0.190 174.919 174.700 0.048 0.000 1.054 319 T CA -0.853 61.255 62.100 0.013 0.000 1.015 319 T CB 1.685 70.562 68.868 0.015 0.000 1.167 319 T HN 0.278 nan 8.240 nan 0.000 0.526 320 S N 0.863 116.558 115.700 -0.007 0.000 2.449 320 S HA 0.340 4.810 4.470 -0.000 0.000 0.237 320 S C 0.007 174.651 174.600 0.072 0.000 1.214 320 S CA -0.669 57.564 58.200 0.055 0.000 1.226 320 S CB -1.021 62.213 63.200 0.057 0.000 0.904 320 S HN 0.801 nan 8.310 nan 0.000 0.490 321 T N 2.875 117.515 114.554 0.145 0.000 2.884 321 T HA 0.170 4.520 4.350 -0.000 0.000 0.298 321 T C 0.151 174.849 174.700 -0.004 0.000 0.998 321 T CA -0.348 61.845 62.100 0.154 0.000 1.124 321 T CB 0.405 69.391 68.868 0.196 0.000 0.931 321 T HN 0.312 nan 8.240 nan 0.000 0.531 322 N N 4.067 122.710 118.700 -0.094 0.000 2.411 322 N HA 0.157 4.897 4.740 -0.000 0.000 0.259 322 N C -1.524 173.948 175.510 -0.063 0.000 1.103 322 N CA -2.160 50.786 53.050 -0.174 0.000 0.954 322 N CB 1.216 39.592 38.487 -0.185 0.000 1.085 322 N HN 0.309 nan 8.380 nan 0.000 0.485 323 P HA 0.077 nan 4.420 nan 0.000 0.255 323 P C 0.803 178.250 177.300 0.245 0.000 1.248 323 P CA 0.235 63.441 63.100 0.176 0.000 0.807 323 P CB 0.440 32.283 31.700 0.239 0.000 1.150 324 T N 0.563 115.218 114.554 0.168 0.000 2.708 324 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 324 T C 1.990 176.853 174.700 0.272 0.000 1.037 324 T CA 1.993 64.237 62.100 0.240 0.000 1.146 324 T CB -0.606 68.313 68.868 0.085 0.000 0.865 324 T HN 0.108 nan 8.240 nan 0.000 0.435 325 A N 1.181 124.125 122.820 0.207 0.000 1.902 325 A HA -0.081 4.238 4.320 -0.000 0.000 0.217 325 A C 2.598 180.375 177.584 0.320 0.000 1.181 325 A CA 1.955 54.121 52.037 0.214 0.000 0.623 325 A CB -0.801 18.307 19.000 0.180 0.000 0.818 325 A HN 0.457 nan 8.150 nan 0.000 0.443 326 S N -0.004 115.926 115.700 0.384 0.000 2.368 326 S HA -0.130 4.340 4.470 -0.000 0.000 0.225 326 S C 1.793 176.677 174.600 0.473 0.000 1.030 326 S CA 1.488 59.967 58.200 0.466 0.000 0.999 326 S CB -0.522 62.991 63.200 0.521 0.000 0.844 326 S HN 0.544 nan 8.310 nan 0.000 0.459 327 I N 0.369 121.183 120.570 0.406 0.000 2.163 327 I HA -0.202 3.967 4.170 -0.000 0.000 0.243 327 I C 1.900 178.215 176.117 0.329 0.000 1.085 327 I CA 1.413 62.914 61.300 0.336 0.000 1.347 327 I CB -0.356 37.824 38.000 0.300 0.000 1.044 327 I HN 0.186 nan 8.210 nan 0.000 0.408 328 F N 0.752 120.804 119.950 0.171 0.000 2.365 328 F HA -0.113 4.413 4.527 -0.000 0.000 0.300 328 F C 2.439 178.315 175.800 0.127 0.000 1.090 328 F CA 0.997 59.071 58.000 0.123 0.000 1.408 328 F CB -0.683 38.384 39.000 0.113 0.000 1.060 328 F HN 0.001 nan 8.300 nan 0.000 0.534 329 A N -0.724 122.301 122.820 0.342 0.000 1.873 329 A HA -0.199 4.121 4.320 -0.000 0.000 0.215 329 A C 2.020 179.611 177.584 0.012 0.000 1.186 329 A CA 1.444 53.629 52.037 0.247 0.000 0.616 329 A CB -1.385 17.785 19.000 0.284 0.000 0.823 329 A HN 0.485 nan 8.150 nan 0.000 0.442 330 W N 0.787 122.087 121.300 -0.001 0.000 2.335 330 W HA -0.204 4.456 4.660 -0.000 0.000 0.311 330 W C 2.960 179.376 176.519 -0.171 0.000 1.213 330 W CA 2.647 59.924 57.345 -0.112 0.000 1.274 330 W CB -0.773 28.591 29.460 -0.160 0.000 1.148 330 W HN 0.510 nan 8.180 nan 0.000 0.498 331 T N -3.264 111.301 114.554 0.019 0.000 2.867 331 T HA -0.007 4.343 4.350 -0.000 0.000 0.268 331 T C 2.010 176.544 174.700 -0.277 0.000 1.057 331 T CA 1.303 63.315 62.100 -0.147 0.000 1.136 331 T CB -1.160 67.504 68.868 -0.339 0.000 0.874 331 T HN 0.190 nan 8.240 nan 0.000 0.466 332 G N 1.626 110.199 108.800 -0.378 0.000 2.459 332 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.217 332 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.217 332 G C 1.951 176.018 174.900 -1.388 0.000 1.183 332 G CA 1.000 45.642 45.100 -0.764 0.000 0.776 332 G HN 0.733 nan 8.290 nan 0.000 0.552 333 A N 0.648 122.636 122.820 -1.386 0.000 1.908 333 A HA 0.003 4.323 4.320 -0.000 0.000 0.218 333 A C 2.435 179.822 177.584 -0.329 0.000 1.181 333 A CA 1.480 53.049 52.037 -0.781 0.000 0.627 333 A CB -0.399 18.389 19.000 -0.353 0.000 0.818 333 A HN 0.388 nan 8.150 nan 0.000 0.445 334 I N -1.197 119.247 120.570 -0.210 0.000 2.179 334 I HA -0.258 3.911 4.170 -0.000 0.000 0.242 334 I C 2.698 178.767 176.117 -0.079 0.000 1.088 334 I CA 1.797 63.065 61.300 -0.055 0.000 1.357 334 I CB -0.276 37.770 38.000 0.077 0.000 1.051 334 I HN 0.350 nan 8.210 nan 0.000 0.409 335 R N 1.153 121.569 120.500 -0.139 0.000 2.083 335 R HA -0.258 4.082 4.340 -0.000 0.000 0.237 335 R C 2.324 178.557 176.300 -0.110 0.000 1.137 335 R CA 1.847 57.878 56.100 -0.115 0.000 0.951 335 R CB -0.139 30.079 30.300 -0.136 0.000 0.851 335 R HN 0.014 nan 8.270 nan 0.000 0.434 336 K N 0.466 120.776 120.400 -0.151 0.000 2.032 336 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 336 K C 2.077 178.629 176.600 -0.080 0.000 1.048 336 K CA 1.816 58.034 56.287 -0.115 0.000 0.927 336 K CB -0.272 32.203 32.500 -0.042 0.000 0.712 336 K HN 0.016 nan 8.250 nan 0.000 0.441 337 R N -0.081 120.387 120.500 -0.053 0.000 2.081 337 R HA -0.005 4.335 4.340 -0.000 0.000 0.235 337 R C 2.207 178.495 176.300 -0.020 0.000 1.131 337 R CA 2.057 58.147 56.100 -0.017 0.000 0.960 337 R CB -1.175 29.125 30.300 -0.000 0.000 0.856 337 R HN 0.368 nan 8.270 nan 0.000 0.436 338 G N 0.161 108.944 108.800 -0.028 0.000 2.459 338 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.217 338 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.217 338 G C 1.200 176.083 174.900 -0.029 0.000 1.183 338 G CA 0.992 46.079 45.100 -0.022 0.000 0.776 338 G HN 0.488 nan 8.290 nan 0.000 0.552 339 E N 0.120 120.292 120.200 -0.047 0.000 2.051 339 E HA -0.062 4.288 4.350 -0.000 0.000 0.192 339 E C 2.602 179.175 176.600 -0.045 0.000 0.991 339 E CA 0.660 57.030 56.400 -0.051 0.000 0.799 339 E CB -0.238 29.418 29.700 -0.074 0.000 0.748 339 E HN 0.385 nan 8.360 nan 0.000 0.449 340 L N 1.165 122.359 121.223 -0.049 0.000 2.042 340 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 340 L C 1.714 178.577 176.870 -0.013 0.000 1.076 340 L CA 1.062 55.882 54.840 -0.032 0.000 0.749 340 L CB -0.281 41.764 42.059 -0.024 0.000 0.893 340 L HN 0.090 nan 8.230 nan 0.000 0.432 341 D N -0.246 120.150 120.400 -0.007 0.000 2.347 341 D HA 0.038 4.678 4.640 -0.000 0.000 0.213 341 D C 1.437 177.734 176.300 -0.004 0.000 0.985 341 D CA 1.010 55.010 54.000 0.001 0.000 0.879 341 D CB 0.105 40.908 40.800 0.005 0.000 0.919 341 D HN 0.369 nan 8.370 nan 0.000 0.526 342 G N 1.452 110.245 108.800 -0.010 0.000 2.225 342 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.264 342 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.264 342 G C 0.252 175.146 174.900 -0.009 0.000 1.060 342 G CA 0.537 45.630 45.100 -0.011 0.000 0.833 342 G HN 0.388 nan 8.290 nan 0.000 0.498 343 T N -1.847 112.702 114.554 -0.009 0.000 3.155 343 T HA 0.655 5.005 4.350 -0.000 0.000 0.384 343 T C -0.937 173.760 174.700 -0.004 0.000 1.351 343 T CA -1.062 61.035 62.100 -0.006 0.000 1.198 343 T CB 2.446 71.311 68.868 -0.005 0.000 1.106 343 T HN 0.042 nan 8.240 nan 0.000 0.564 344 P HA -0.088 nan 4.420 nan 0.000 0.220 344 P C 1.123 178.426 177.300 0.004 0.000 1.148 344 P CA 0.933 64.030 63.100 -0.005 0.000 0.803 344 P CB 0.376 32.072 31.700 -0.007 0.000 0.782 345 E N -0.308 119.898 120.200 0.010 0.000 2.204 345 E HA -0.083 4.267 4.350 -0.000 0.000 0.195 345 E C 1.983 178.614 176.600 0.051 0.000 0.990 345 E CA 0.757 57.172 56.400 0.026 0.000 0.821 345 E CB -0.288 29.422 29.700 0.017 0.000 0.750 345 E HN 0.123 nan 8.360 nan 0.000 0.477 346 V N 0.624 120.560 119.914 0.035 0.000 2.283 346 V HA -0.281 3.839 4.120 -0.000 0.000 0.243 346 V C 2.459 178.595 176.094 0.069 0.000 1.039 346 V CA 1.457 63.789 62.300 0.054 0.000 1.016 346 V CB -0.532 31.302 31.823 0.018 0.000 0.650 346 V HN 0.453 nan 8.190 nan 0.000 0.449 347 C N 0.134 119.445 119.300 0.018 0.000 2.385 347 C HA -0.228 4.232 4.460 -0.000 0.000 0.275 347 C C 2.692 177.671 174.990 -0.018 0.000 1.207 347 C CA 1.324 60.335 59.018 -0.012 0.000 1.760 347 C CB -1.153 26.572 27.740 -0.026 0.000 2.051 347 C HN 0.624 nan 8.230 nan 0.000 0.467 348 E N -0.262 119.939 120.200 0.001 0.000 2.085 348 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 348 E C 1.833 178.414 176.600 -0.031 0.000 0.994 348 E CA 1.508 57.899 56.400 -0.014 0.000 0.801 348 E CB -0.328 29.376 29.700 0.005 0.000 0.743 348 E HN 0.739 nan 8.360 nan 0.000 0.453 349 F N 1.192 121.093 119.950 -0.081 0.000 2.134 349 F HA -0.204 4.323 4.527 -0.000 0.000 0.299 349 F C 2.128 177.851 175.800 -0.130 0.000 1.097 349 F CA 1.504 59.442 58.000 -0.103 0.000 1.264 349 F CB -0.346 38.606 39.000 -0.080 0.000 1.001 349 F HN -0.037 nan 8.300 nan 0.000 0.479 350 A N 0.010 122.734 122.820 -0.161 0.000 1.902 350 A HA -0.180 4.139 4.320 -0.000 0.000 0.217 350 A C 1.982 179.357 177.584 -0.349 0.000 1.181 350 A CA 1.906 53.789 52.037 -0.256 0.000 0.623 350 A CB -1.021 17.904 19.000 -0.124 0.000 0.818 350 A HN 0.440 nan 8.150 nan 0.000 0.443 351 D N -0.073 120.177 120.400 -0.251 0.000 2.104 351 D HA -0.143 4.497 4.640 -0.000 0.000 0.194 351 D C 1.930 178.067 176.300 -0.271 0.000 0.994 351 D CA 1.531 55.400 54.000 -0.219 0.000 0.830 351 D CB -0.286 40.432 40.800 -0.136 0.000 0.959 351 D HN 0.492 nan 8.370 nan 0.000 0.452 352 K N -0.126 120.074 120.400 -0.333 0.000 2.057 352 K HA -0.116 4.204 4.320 -0.000 0.000 0.207 352 K C 2.008 178.354 176.600 -0.424 0.000 1.049 352 K CA 0.422 56.501 56.287 -0.346 0.000 0.931 352 K CB -0.179 32.108 32.500 -0.356 0.000 0.714 352 K HN 0.032 nan 8.250 nan 0.000 0.440 353 L N 1.996 122.837 121.223 -0.636 0.000 2.027 353 L HA -0.145 4.195 4.340 -0.000 0.000 0.206 353 L C 1.816 178.460 176.870 -0.376 0.000 1.074 353 L CA 1.786 56.296 54.840 -0.549 0.000 0.745 353 L CB -0.454 41.200 42.059 -0.675 0.000 0.898 353 L HN 0.144 nan 8.230 nan 0.000 0.433 354 E N -0.475 119.447 120.200 -0.464 0.000 2.049 354 E HA -0.322 4.028 4.350 -0.000 0.000 0.198 354 E C 2.136 178.663 176.600 -0.121 0.000 1.007 354 E CA 1.635 57.742 56.400 -0.489 0.000 0.809 354 E CB -0.160 29.162 29.700 -0.631 0.000 0.749 354 E HN 0.218 nan 8.360 nan 0.000 0.450 355 K N 0.985 121.305 120.400 -0.134 0.000 2.103 355 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 355 K C 1.754 178.325 176.600 -0.050 0.000 1.048 355 K CA 1.525 57.776 56.287 -0.059 0.000 0.930 355 K CB -0.484 31.964 32.500 -0.086 0.000 0.716 355 K HN 0.139 nan 8.250 nan 0.000 0.444 356 A N -0.133 122.622 122.820 -0.109 0.000 1.933 356 A HA -0.088 4.231 4.320 -0.000 0.000 0.218 356 A C 2.308 179.857 177.584 -0.058 0.000 1.175 356 A CA 1.756 53.731 52.037 -0.104 0.000 0.628 356 A CB -0.668 18.232 19.000 -0.166 0.000 0.814 356 A HN 0.110 nan 8.150 nan 0.000 0.444 357 V N 0.143 120.065 119.914 0.014 0.000 2.261 357 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 357 V C 2.416 178.606 176.094 0.160 0.000 1.047 357 V CA 2.106 64.484 62.300 0.130 0.000 1.015 357 V CB -0.740 31.314 31.823 0.386 0.000 0.642 357 V HN 0.568 nan 8.190 nan 0.000 0.446 358 I N 0.570 121.247 120.570 0.178 0.000 2.208 358 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 358 I C 2.381 178.549 176.117 0.086 0.000 1.097 358 I CA 1.509 62.896 61.300 0.144 0.000 1.363 358 I CB -0.522 37.567 38.000 0.147 0.000 1.051 358 I HN 0.348 nan 8.210 nan 0.000 0.413 359 N N 0.290 119.016 118.700 0.043 0.000 2.205 359 N HA -0.147 4.593 4.740 -0.000 0.000 0.186 359 N C 1.814 177.331 175.510 0.011 0.000 1.015 359 N CA 1.723 54.783 53.050 0.017 0.000 0.862 359 N CB -0.635 37.844 38.487 -0.013 0.000 0.986 359 N HN 0.338 nan 8.380 nan 0.000 0.429 360 T N 1.407 115.954 114.554 -0.013 0.000 2.737 360 T HA 0.023 4.373 4.350 -0.000 0.000 0.265 360 T C 2.111 176.847 174.700 0.061 0.000 1.038 360 T CA 0.761 62.826 62.100 -0.058 0.000 1.144 360 T CB -0.170 68.528 68.868 -0.283 0.000 0.866 360 T HN 0.164 nan 8.240 nan 0.000 0.434 361 I N 1.009 121.671 120.570 0.153 0.000 2.202 361 I HA -0.135 4.035 4.170 -0.000 0.000 0.242 361 I C 2.609 178.806 176.117 0.133 0.000 1.091 361 I CA 1.372 62.796 61.300 0.208 0.000 1.368 361 I CB -0.418 37.716 38.000 0.224 0.000 1.058 361 I HN 0.283 nan 8.210 nan 0.000 0.410 362 E N 0.560 120.820 120.200 0.100 0.000 2.204 362 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 362 E C 2.058 178.696 176.600 0.064 0.000 0.990 362 E CA 1.502 57.948 56.400 0.077 0.000 0.821 362 E CB -0.139 29.599 29.700 0.063 0.000 0.750 362 E HN 0.527 nan 8.360 nan 0.000 0.477 363 S N -0.712 115.022 115.700 0.057 0.000 2.607 363 S HA 0.126 4.596 4.470 -0.000 0.000 0.224 363 S C 1.498 176.133 174.600 0.057 0.000 0.969 363 S CA 0.410 58.637 58.200 0.044 0.000 0.927 363 S CB 0.371 63.586 63.200 0.025 0.000 0.772 363 S HN 0.360 nan 8.310 nan 0.000 0.533 364 G N -0.172 108.677 108.800 0.082 0.000 2.157 364 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.239 364 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.239 364 G C -0.091 174.880 174.900 0.119 0.000 0.982 364 G CA -0.096 45.059 45.100 0.093 0.000 0.650 364 G HN 0.725 nan 8.290 nan 0.000 0.527 365 V N 2.457 122.455 119.914 0.141 0.000 2.318 365 V HA 0.674 4.794 4.120 -0.000 0.000 0.271 365 V C 0.604 176.909 176.094 0.352 0.000 1.030 365 V CA -0.092 62.321 62.300 0.189 0.000 0.844 365 V CB 0.757 32.645 31.823 0.110 0.000 1.015 365 V HN 0.633 nan 8.190 nan 0.000 0.460 366 I N 2.065 122.834 120.570 0.330 0.000 2.934 366 I HA 0.858 5.027 4.170 -0.000 0.000 0.306 366 I C 0.275 176.515 176.117 0.206 0.000 1.110 366 I CA -0.625 60.844 61.300 0.282 0.000 1.019 366 I CB 2.603 40.716 38.000 0.188 0.000 1.227 366 I HN 0.508 nan 8.210 nan 0.000 0.434 367 T N -0.441 114.088 114.554 -0.042 0.000 2.847 367 T HA 0.302 4.652 4.350 -0.000 0.000 0.279 367 T C 0.793 175.454 174.700 -0.064 0.000 0.984 367 T CA -0.543 61.531 62.100 -0.042 0.000 0.988 367 T CB 1.782 70.525 68.868 -0.207 0.000 1.040 367 T HN 0.909 nan 8.240 nan 0.000 0.528 368 K N 0.644 120.920 120.400 -0.206 0.000 2.063 368 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 368 K C 1.895 178.335 176.600 -0.266 0.000 1.048 368 K CA 2.075 58.022 56.287 -0.567 0.000 0.928 368 K CB -0.447 31.598 32.500 -0.758 0.000 0.713 368 K HN 0.820 nan 8.250 nan 0.000 0.442 369 D N 0.837 121.170 120.400 -0.111 0.000 2.228 369 D HA -0.236 4.404 4.640 -0.000 0.000 0.203 369 D C 1.805 178.186 176.300 0.136 0.000 0.988 369 D CA 1.162 55.169 54.000 0.011 0.000 0.864 369 D CB -0.339 40.470 40.800 0.015 0.000 0.928 369 D HN 0.368 nan 8.370 nan 0.000 0.469 370 L N -0.368 120.910 121.223 0.092 0.000 2.418 370 L HA -0.019 4.321 4.340 -0.000 0.000 0.218 370 L C 2.835 179.826 176.870 0.202 0.000 1.125 370 L CA 0.134 55.101 54.840 0.212 0.000 0.835 370 L CB -0.413 41.714 42.059 0.112 0.000 0.953 370 L HN 0.014 nan 8.230 nan 0.000 0.454 371 Q N 1.043 120.883 119.800 0.066 0.000 2.045 371 Q HA -0.193 4.146 4.340 -0.000 0.000 0.206 371 Q C -0.620 175.354 176.000 -0.043 0.000 0.991 371 Q CA 2.039 57.860 55.803 0.030 0.000 0.851 371 Q CB -0.863 27.868 28.738 -0.012 0.000 0.911 371 Q HN 0.372 nan 8.270 nan 0.000 0.418 372 P HA -0.087 nan 4.420 nan 0.000 0.242 372 P C 0.229 177.223 177.300 -0.509 0.000 1.197 372 P CA 0.986 63.853 63.100 -0.387 0.000 0.765 372 P CB -0.291 31.072 31.700 -0.561 0.000 0.936 373 F N -0.100 119.856 119.950 0.011 0.000 2.695 373 F HA 0.101 4.628 4.527 -0.000 0.000 0.303 373 F C 1.420 177.236 175.800 0.026 0.000 1.091 373 F CA -0.185 57.826 58.000 0.018 0.000 1.300 373 F CB -0.575 38.440 39.000 0.024 0.000 1.071 373 F HN -0.198 nan 8.300 nan 0.000 0.578 374 T N -0.249 114.394 114.554 0.148 0.000 2.919 374 T HA 0.341 4.691 4.350 -0.000 0.000 0.302 374 T C -0.288 174.462 174.700 0.083 0.000 1.031 374 T CA -0.386 61.786 62.100 0.119 0.000 1.127 374 T CB 1.167 70.095 68.868 0.101 0.000 0.952 374 T HN 0.167 nan 8.240 nan 0.000 0.540 375 E N 2.732 122.979 120.200 0.079 0.000 2.294 375 E HA 0.289 4.639 4.350 -0.000 0.000 0.272 375 E C -2.674 173.958 176.600 0.053 0.000 0.896 375 E CA -1.874 54.561 56.400 0.058 0.000 0.802 375 E CB 1.921 31.653 29.700 0.053 0.000 1.267 375 E HN 0.583 nan 8.360 nan 0.000 0.406 376 P HA 0.138 nan 4.420 nan 0.000 0.268 376 P C -2.571 174.756 177.300 0.044 0.000 1.208 376 P CA -1.259 61.863 63.100 0.038 0.000 0.777 376 P CB -0.421 31.299 31.700 0.033 0.000 0.875 377 P HA 0.114 nan 4.420 nan 0.000 0.264 377 P C -0.186 177.143 177.300 0.049 0.000 1.183 377 P CA 0.699 63.822 63.100 0.038 0.000 0.763 377 P CB 0.211 31.925 31.700 0.023 0.000 0.807 378 I N 3.112 123.720 120.570 0.065 0.000 2.359 378 I HA 0.140 4.310 4.170 -0.000 0.000 0.294 378 I C 1.062 177.231 176.117 0.088 0.000 0.987 378 I CA -0.223 61.124 61.300 0.078 0.000 1.225 378 I CB 1.518 39.578 38.000 0.100 0.000 1.366 378 I HN 0.306 nan 8.210 nan 0.000 0.466 379 D N 4.507 124.949 120.400 0.070 0.000 2.162 379 D HA 0.025 4.665 4.640 -0.000 0.000 0.205 379 D C 0.436 176.776 176.300 0.066 0.000 0.964 379 D CA 1.325 55.362 54.000 0.062 0.000 0.847 379 D CB 0.383 41.200 40.800 0.030 0.000 0.988 379 D HN 0.442 nan 8.370 nan 0.000 0.480 380 K N -0.129 120.297 120.400 0.043 0.000 2.118 380 K HA 0.424 4.744 4.320 -0.000 0.000 0.254 380 K C -0.817 175.824 176.600 0.067 0.000 0.961 380 K CA -0.731 55.528 56.287 -0.046 0.000 0.876 380 K CB 1.823 34.286 32.500 -0.061 0.000 1.077 380 K HN -0.036 nan 8.250 nan 0.000 0.440 381 Y N -2.136 118.194 120.300 0.051 0.000 2.615 381 Y HA 0.646 5.196 4.550 -0.000 0.000 0.341 381 Y C -0.683 175.259 175.900 0.070 0.000 1.089 381 Y CA -1.503 56.636 58.100 0.066 0.000 1.049 381 Y CB 0.628 39.118 38.460 0.051 0.000 1.296 381 Y HN 0.301 nan 8.280 nan 0.000 0.470 382 V N -1.514 118.576 119.914 0.292 0.000 3.166 382 V HA 0.848 4.968 4.120 -0.000 0.000 0.317 382 V C 0.146 176.385 176.094 0.242 0.000 1.136 382 V CA -0.413 62.009 62.300 0.204 0.000 1.035 382 V CB 1.271 33.212 31.823 0.195 0.000 1.110 382 V HN 1.202 nan 8.190 nan 0.000 0.450 383 T N -0.287 114.377 114.554 0.183 0.000 2.828 383 T HA 0.284 4.634 4.350 -0.000 0.000 0.290 383 T C 1.062 175.877 174.700 0.191 0.000 1.019 383 T CA 0.431 62.632 62.100 0.167 0.000 1.031 383 T CB 0.914 69.862 68.868 0.132 0.000 1.001 383 T HN 1.211 nan 8.240 nan 0.000 0.531 384 L N 0.772 122.094 121.223 0.165 0.000 2.021 384 L HA -0.120 4.220 4.340 -0.000 0.000 0.215 384 L C 2.495 179.499 176.870 0.223 0.000 1.074 384 L CA 1.980 56.930 54.840 0.183 0.000 0.760 384 L CB -0.995 41.156 42.059 0.153 0.000 0.889 384 L HN 0.874 nan 8.230 nan 0.000 0.433 385 E N -0.649 119.658 120.200 0.178 0.000 2.107 385 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 385 E C 2.090 178.775 176.600 0.142 0.000 0.982 385 E CA 1.283 57.773 56.400 0.151 0.000 0.809 385 E CB -0.142 29.632 29.700 0.124 0.000 0.756 385 E HN 0.646 nan 8.360 nan 0.000 0.459 386 E N 0.203 120.494 120.200 0.150 0.000 2.077 386 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 386 E C 1.774 178.462 176.600 0.148 0.000 0.989 386 E CA 0.765 57.241 56.400 0.128 0.000 0.800 386 E CB -0.124 29.651 29.700 0.125 0.000 0.746 386 E HN 0.176 nan 8.360 nan 0.000 0.452 387 F N 1.350 121.345 119.950 0.075 0.000 2.102 387 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 387 F C 2.006 177.846 175.800 0.068 0.000 1.105 387 F CA 1.312 59.358 58.000 0.077 0.000 1.239 387 F CB -0.065 38.989 39.000 0.091 0.000 0.991 387 F HN -0.083 nan 8.300 nan 0.000 0.474 388 I N 0.071 120.755 120.570 0.190 0.000 2.286 388 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 388 I C 1.895 178.006 176.117 -0.009 0.000 1.115 388 I CA 1.433 62.782 61.300 0.082 0.000 1.392 388 I CB -0.605 37.477 38.000 0.138 0.000 1.065 388 I HN 0.112 nan 8.210 nan 0.000 0.418 389 D N 0.506 120.914 120.400 0.012 0.000 2.144 389 D HA -0.210 4.430 4.640 -0.000 0.000 0.199 389 D C 2.050 178.321 176.300 -0.048 0.000 0.984 389 D CA 1.150 55.149 54.000 -0.002 0.000 0.834 389 D CB -0.108 40.704 40.800 0.021 0.000 0.955 389 D HN 0.264 nan 8.370 nan 0.000 0.465 390 E N 0.318 120.457 120.200 -0.101 0.000 2.106 390 E HA -0.090 4.260 4.350 -0.000 0.000 0.192 390 E C 2.041 178.521 176.600 -0.201 0.000 0.984 390 E CA 0.451 56.763 56.400 -0.147 0.000 0.806 390 E CB -0.081 29.515 29.700 -0.173 0.000 0.750 390 E HN 0.006 nan 8.360 nan 0.000 0.458 391 V N 1.034 120.775 119.914 -0.289 0.000 2.295 391 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 391 V C 2.460 178.475 176.094 -0.132 0.000 1.049 391 V CA 2.161 64.318 62.300 -0.238 0.000 1.024 391 V CB -0.556 31.127 31.823 -0.234 0.000 0.648 391 V HN 0.291 nan 8.190 nan 0.000 0.447 392 K N 0.123 120.478 120.400 -0.076 0.000 2.032 392 K HA -0.242 4.078 4.320 -0.000 0.000 0.209 392 K C 2.331 178.917 176.600 -0.023 0.000 1.048 392 K CA 1.733 58.010 56.287 -0.016 0.000 0.927 392 K CB -0.178 32.346 32.500 0.040 0.000 0.712 392 K HN 0.335 nan 8.250 nan 0.000 0.441 393 K N 0.258 120.638 120.400 -0.034 0.000 2.044 393 K HA -0.157 4.163 4.320 -0.000 0.000 0.210 393 K C 1.882 178.452 176.600 -0.050 0.000 1.049 393 K CA 1.782 58.051 56.287 -0.031 0.000 0.927 393 K CB -0.145 32.334 32.500 -0.036 0.000 0.713 393 K HN 0.230 nan 8.250 nan 0.000 0.443 394 N N 1.025 119.679 118.700 -0.078 0.000 2.270 394 N HA -0.133 4.607 4.740 -0.000 0.000 0.181 394 N C 1.694 177.141 175.510 -0.105 0.000 1.016 394 N CA 0.536 53.536 53.050 -0.084 0.000 0.870 394 N CB -0.221 38.210 38.487 -0.093 0.000 0.979 394 N HN 0.069 nan 8.380 nan 0.000 0.431 395 L N 2.204 123.345 121.223 -0.137 0.000 2.012 395 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 395 L C 1.946 178.721 176.870 -0.159 0.000 1.073 395 L CA 1.805 56.524 54.840 -0.203 0.000 0.748 395 L CB -0.654 41.231 42.059 -0.290 0.000 0.891 395 L HN 0.040 nan 8.230 nan 0.000 0.431 396 E N -0.011 120.136 120.200 -0.088 0.000 2.118 396 E HA -0.265 4.084 4.350 -0.000 0.000 0.195 396 E C 2.178 178.760 176.600 -0.030 0.000 0.992 396 E CA 1.271 57.656 56.400 -0.026 0.000 0.804 396 E CB -0.196 29.519 29.700 0.026 0.000 0.741 396 E HN 0.544 nan 8.360 nan 0.000 0.458 397 K N 0.182 120.557 120.400 -0.042 0.000 2.280 397 K HA -0.036 4.284 4.320 -0.000 0.000 0.202 397 K C 2.001 178.576 176.600 -0.042 0.000 1.047 397 K CA 0.619 56.884 56.287 -0.036 0.000 0.942 397 K CB 0.078 32.556 32.500 -0.038 0.000 0.739 397 K HN 0.097 nan 8.250 nan 0.000 0.457 398 L N 0.072 121.256 121.223 -0.064 0.000 2.556 398 L HA 0.160 4.500 4.340 -0.000 0.000 0.226 398 L C 0.733 177.568 176.870 -0.059 0.000 1.089 398 L CA -0.180 54.618 54.840 -0.070 0.000 0.864 398 L CB 0.095 42.090 42.059 -0.107 0.000 1.067 398 L HN 0.049 nan 8.230 nan 0.000 0.477 399 L N 0.000 121.192 121.223 -0.052 0.000 2.949 399 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 399 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 399 L CB 0.000 42.059 42.059 0.001 0.000 0.961 399 L HN 0.000 nan 8.230 nan 0.000 0.502