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 2qps_1_A DATA FIRST_RESID 1 DATA SEQUENCE HQVLFQGFNW ESWKQSGGWY NMMMGKVDDI AAAGVTHVWL PPPSHSVSNE DATA SEQUENCE GYMPGRLYDI DASKYGNAAE LKSLIGALHG KGVQAIADIV INHRCADYKD DATA SEQUENCE SRGIYCIFEG GTSDGRLDWG PHMICRDDTK YSDGTANLDT GADFAAAPDI DATA SEQUENCE DHLNDRVQRE LKEWLLWLKS DLGFDAWRLD FARGYSPEMA KVYIDGTSPS DATA SEQUENCE LAVAEVWDNM ATGGDGKPNY DQDAHRQNLV NWVDKVGGAA SAGMVFDFTT DATA SEQUENCE KGILNAAVEG ELWRLIDPQG KAPGVMGWWP AKAVTFVDNH DTGSTQAMWP DATA SEQUENCE FPSDKVMQGY AYILTHPGIP CIFYDHFFNW GFKDQIAALV AIRKRNGITA DATA SEQUENCE TSALKILMHE GDAYVAEIDG KVVVKIGSRA DVGAVIPAGF VTSAHGNDYA DATA SEQUENCE VWEK 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.365 175.328 0.061 0.000 0.993 1 H CA 0.000 56.072 56.048 0.040 0.000 1.023 1 H CB 0.000 29.781 29.762 0.032 0.000 1.292 2 Q N 4.014 123.495 119.800 -0.531 0.000 2.476 2 Q HA 0.525 4.859 4.340 -0.009 0.000 0.236 2 Q C -2.159 173.666 176.000 -0.292 0.000 0.844 2 Q CA -0.582 55.060 55.803 -0.269 0.000 0.972 2 Q CB 1.659 30.346 28.738 -0.084 0.000 1.498 2 Q HN 0.446 nan 8.270 nan 0.000 0.454 3 V N 4.809 124.622 119.914 -0.168 0.000 2.447 3 V HA 0.400 4.515 4.120 -0.009 0.000 0.292 3 V C -0.498 175.664 176.094 0.112 0.000 1.021 3 V CA -0.688 61.587 62.300 -0.042 0.000 0.850 3 V CB 1.293 33.100 31.823 -0.026 0.000 1.005 3 V HN 0.684 nan 8.190 nan 0.000 0.426 4 L N 4.250 125.548 121.223 0.125 0.000 2.456 4 L HA 0.566 4.901 4.340 -0.009 0.000 0.257 4 L C -0.510 176.552 176.870 0.320 0.000 1.162 4 L CA 0.238 55.213 54.840 0.225 0.000 0.808 4 L CB 0.632 42.785 42.059 0.158 0.000 1.136 4 L HN 0.616 nan 8.230 nan 0.000 0.466 5 F N 1.059 121.133 119.950 0.207 0.000 2.607 5 F HA 0.312 4.834 4.527 -0.008 0.000 0.322 5 F C -0.321 175.642 175.800 0.273 0.000 1.176 5 F CA -0.638 57.466 58.000 0.174 0.000 0.977 5 F CB 1.184 40.214 39.000 0.050 0.000 1.242 5 F HN 0.490 nan 8.300 nan 0.000 0.465 6 Q N 4.031 123.780 119.800 -0.086 0.000 2.307 6 Q HA 0.381 4.716 4.340 -0.009 0.000 0.261 6 Q C 0.442 176.368 176.000 -0.123 0.000 1.051 6 Q CA 0.023 55.737 55.803 -0.149 0.000 0.911 6 Q CB 1.079 29.558 28.738 -0.431 0.000 1.227 6 Q HN 0.982 nan 8.270 nan 0.000 0.418 7 G N 5.075 114.052 108.800 0.295 0.000 3.782 7 G HA2 0.392 4.347 3.960 -0.009 0.000 0.288 7 G HA3 0.392 4.347 3.960 -0.009 0.000 0.288 7 G C -0.712 174.558 174.900 0.617 0.000 1.300 7 G CA -0.116 45.372 45.100 0.647 0.000 1.261 7 G HN 0.626 nan 8.290 nan 0.000 0.591 8 F N -1.713 118.217 119.950 -0.033 0.000 2.944 8 F HA 0.564 5.085 4.527 -0.009 0.000 0.324 8 F C -1.425 174.180 175.800 -0.326 0.000 1.151 8 F CA -1.790 55.940 58.000 -0.450 0.000 0.883 8 F CB 0.605 39.230 39.000 -0.624 0.000 1.341 8 F HN 0.134 nan 8.300 nan 0.000 0.456 9 N N -1.328 117.244 118.700 -0.213 0.000 2.972 9 N HA 0.189 4.924 4.740 -0.009 0.000 0.262 9 N C -0.519 175.178 175.510 0.312 0.000 1.478 9 N CA -0.939 52.174 53.050 0.104 0.000 0.841 9 N CB 0.771 39.316 38.487 0.096 0.000 1.512 9 N HN 0.968 nan 8.380 nan 0.000 0.548 10 W N -0.056 121.384 121.300 0.234 0.000 2.424 10 W HA -0.059 4.596 4.660 -0.009 0.000 0.264 10 W C -0.133 176.512 176.519 0.210 0.000 1.229 10 W CA 1.123 58.637 57.345 0.280 0.000 1.208 10 W CB 0.332 29.949 29.460 0.262 0.000 1.127 10 W HN 0.568 nan 8.180 nan 0.000 0.588 11 E N -0.910 119.329 120.200 0.064 0.000 2.498 11 E HA 0.010 4.355 4.350 -0.009 0.000 0.203 11 E C 1.848 178.197 176.600 -0.418 0.000 1.013 11 E CA 0.198 56.477 56.400 -0.202 0.000 0.927 11 E CB 0.103 29.751 29.700 -0.087 0.000 1.012 11 E HN 0.066 nan 8.360 nan 0.000 0.482 12 S N 1.554 116.996 115.700 -0.431 0.000 2.370 12 S HA -0.142 4.323 4.470 -0.009 0.000 0.226 12 S C 1.651 176.036 174.600 -0.359 0.000 1.033 12 S CA 1.238 58.992 58.200 -0.744 0.000 1.011 12 S CB -0.515 61.791 63.200 -1.489 0.000 0.852 12 S HN 0.612 nan 8.310 nan 0.000 0.457 13 W N 2.382 123.451 121.300 -0.385 0.000 2.359 13 W HA -0.079 4.575 4.660 -0.009 0.000 0.275 13 W C 0.795 177.128 176.519 -0.310 0.000 1.217 13 W CA 0.841 57.819 57.345 -0.612 0.000 1.196 13 W CB -0.649 28.284 29.460 -0.879 0.000 1.129 13 W HN 0.288 nan 8.180 nan 0.000 0.566 14 K N 0.739 120.590 120.400 -0.914 0.000 2.459 14 K HA -0.065 4.249 4.320 -0.009 0.000 0.193 14 K C 0.837 177.253 176.600 -0.308 0.000 1.030 14 K CA 0.070 55.863 56.287 -0.823 0.000 1.026 14 K CB -0.166 31.721 32.500 -1.021 0.000 0.809 14 K HN -0.080 nan 8.250 nan 0.000 0.504 15 Q N 1.829 121.562 119.800 -0.113 0.000 2.269 15 Q HA -0.027 4.308 4.340 -0.009 0.000 0.300 15 Q C -0.780 175.230 176.000 0.016 0.000 1.070 15 Q CA 0.481 56.317 55.803 0.055 0.000 0.957 15 Q CB 0.487 29.420 28.738 0.324 0.000 1.131 15 Q HN -0.037 nan 8.270 nan 0.000 0.377 16 S N 3.148 118.847 115.700 -0.002 0.000 2.510 16 S HA 0.425 4.890 4.470 -0.009 0.000 0.279 16 S C 0.992 175.593 174.600 0.002 0.000 1.284 16 S CA 0.386 58.581 58.200 -0.008 0.000 1.059 16 S CB 0.508 63.699 63.200 -0.015 0.000 0.901 16 S HN 0.968 nan 8.310 nan 0.000 0.491 17 G N 2.279 111.083 108.800 0.006 0.000 2.217 17 G HA2 0.072 4.026 3.960 -0.009 0.000 0.246 17 G HA3 0.072 4.026 3.960 -0.009 0.000 0.246 17 G C 0.533 175.445 174.900 0.020 0.000 0.990 17 G CA -0.193 44.912 45.100 0.008 0.000 0.627 17 G HN 1.859 nan 8.290 nan 0.000 0.522 18 G N -1.855 106.965 108.800 0.034 0.000 3.067 18 G HA2 0.041 3.995 3.960 -0.009 0.000 0.686 18 G HA3 0.041 3.995 3.960 -0.009 0.000 0.686 18 G C 0.501 175.444 174.900 0.071 0.000 1.119 18 G CA 0.469 45.603 45.100 0.056 0.000 0.790 18 G HN 1.196 nan 8.290 nan 0.000 0.605 19 W N 2.772 124.017 121.300 -0.092 0.000 2.335 19 W HA -0.194 4.461 4.660 -0.008 0.000 0.311 19 W C 1.832 178.342 176.519 -0.015 0.000 1.213 19 W CA 2.308 59.606 57.345 -0.078 0.000 1.274 19 W CB -0.157 29.274 29.460 -0.047 0.000 1.148 19 W HN 0.713 nan 8.180 nan 0.000 0.498 20 Y N 1.191 121.529 120.300 0.062 0.000 2.128 20 Y HA -0.264 4.282 4.550 -0.006 0.000 0.284 20 Y C 2.477 178.286 175.900 -0.153 0.000 1.154 20 Y CA 1.717 59.777 58.100 -0.066 0.000 1.149 20 Y CB -1.623 36.856 38.460 0.031 0.000 0.976 20 Y HN 0.005 nan 8.280 nan 0.000 0.505 21 N N -0.377 118.358 118.700 0.059 0.000 2.223 21 N HA -0.185 4.550 4.740 -0.009 0.000 0.185 21 N C 1.975 177.415 175.510 -0.117 0.000 1.016 21 N CA 1.281 54.319 53.050 -0.020 0.000 0.863 21 N CB -0.441 38.045 38.487 -0.001 0.000 0.983 21 N HN 0.402 nan 8.380 nan 0.000 0.429 22 M N -0.253 119.219 119.600 -0.214 0.000 2.200 22 M HA -0.021 4.454 4.480 -0.009 0.000 0.265 22 M C 1.463 177.526 176.300 -0.395 0.000 1.066 22 M CA 0.978 56.092 55.300 -0.310 0.000 1.127 22 M CB 0.051 32.407 32.600 -0.406 0.000 1.379 22 M HN -0.027 nan 8.290 nan 0.000 0.420 23 M N 0.243 119.544 119.600 -0.498 0.000 2.213 23 M HA -0.184 4.290 4.480 -0.009 0.000 0.263 23 M C 2.050 178.235 176.300 -0.191 0.000 1.062 23 M CA 1.277 56.350 55.300 -0.378 0.000 1.105 23 M CB -1.023 31.389 32.600 -0.314 0.000 1.385 23 M HN 0.347 nan 8.290 nan 0.000 0.417 24 M N -0.362 119.148 119.600 -0.150 0.000 2.143 24 M HA -0.178 4.297 4.480 -0.009 0.000 0.258 24 M C 2.085 178.324 176.300 -0.102 0.000 1.071 24 M CA 1.842 57.079 55.300 -0.105 0.000 1.088 24 M CB -1.919 30.630 32.600 -0.085 0.000 1.360 24 M HN 0.368 nan 8.290 nan 0.000 0.404 25 G N -0.758 107.966 108.800 -0.127 0.000 2.650 25 G HA2 -0.112 3.842 3.960 -0.009 0.000 0.214 25 G HA3 -0.112 3.842 3.960 -0.009 0.000 0.214 25 G C 1.511 176.342 174.900 -0.114 0.000 1.136 25 G CA 0.235 45.267 45.100 -0.113 0.000 0.789 25 G HN 0.328 nan 8.290 nan 0.000 0.536 26 K N 0.528 120.847 120.400 -0.136 0.000 2.358 26 K HA 0.241 4.555 4.320 -0.009 0.000 0.197 26 K C 2.037 178.640 176.600 0.005 0.000 1.025 26 K CA -0.099 56.131 56.287 -0.095 0.000 1.104 26 K CB 0.722 33.086 32.500 -0.227 0.000 0.855 26 K HN 0.222 nan 8.250 nan 0.000 0.531 27 V N 1.710 121.602 119.914 -0.037 0.000 2.295 27 V HA -0.260 3.854 4.120 -0.009 0.000 0.246 27 V C 1.424 177.503 176.094 -0.026 0.000 1.049 27 V CA 2.031 64.306 62.300 -0.042 0.000 1.024 27 V CB -0.359 31.431 31.823 -0.055 0.000 0.648 27 V HN 0.230 nan 8.190 nan 0.000 0.447 28 D N 0.009 120.405 120.400 -0.007 0.000 2.084 28 D HA -0.164 4.470 4.640 -0.009 0.000 0.194 28 D C 1.998 178.320 176.300 0.037 0.000 0.990 28 D CA 1.441 55.445 54.000 0.006 0.000 0.826 28 D CB -0.430 40.374 40.800 0.007 0.000 0.971 28 D HN 0.346 nan 8.370 nan 0.000 0.453 29 D N 0.133 120.594 120.400 0.100 0.000 2.116 29 D HA -0.147 4.488 4.640 -0.009 0.000 0.193 29 D C 2.262 178.644 176.300 0.137 0.000 0.998 29 D CA 0.694 54.811 54.000 0.195 0.000 0.836 29 D CB -0.335 40.715 40.800 0.416 0.000 0.951 29 D HN 0.253 nan 8.370 nan 0.000 0.449 30 I N 1.002 121.585 120.570 0.022 0.000 2.226 30 I HA -0.271 3.894 4.170 -0.009 0.000 0.245 30 I C 2.508 178.486 176.117 -0.232 0.000 1.100 30 I CA 1.164 62.272 61.300 -0.321 0.000 1.374 30 I CB -0.181 37.539 38.000 -0.466 0.000 1.057 30 I HN -0.065 nan 8.210 nan 0.000 0.413 31 A N 0.582 123.335 122.820 -0.112 0.000 1.898 31 A HA -0.077 4.237 4.320 -0.009 0.000 0.216 31 A C 2.467 180.030 177.584 -0.035 0.000 1.181 31 A CA 1.567 53.563 52.037 -0.069 0.000 0.620 31 A CB -0.806 18.168 19.000 -0.044 0.000 0.819 31 A HN 0.415 nan 8.150 nan 0.000 0.442 32 A N -0.500 122.314 122.820 -0.009 0.000 2.172 32 A HA 0.280 4.595 4.320 -0.009 0.000 0.216 32 A C 2.212 179.813 177.584 0.029 0.000 1.154 32 A CA 1.601 53.647 52.037 0.015 0.000 0.701 32 A CB -0.616 18.403 19.000 0.032 0.000 0.789 32 A HN 0.927 nan 8.150 nan 0.000 0.465 33 A N -1.964 120.866 122.820 0.016 0.000 2.021 33 A HA 0.402 4.717 4.320 -0.009 0.000 0.216 33 A C 1.864 179.461 177.584 0.022 0.000 1.163 33 A CA 1.584 53.645 52.037 0.039 0.000 0.676 33 A CB -0.397 18.573 19.000 -0.051 0.000 0.818 33 A HN 1.647 nan 8.150 nan 0.000 0.453 34 G N -2.323 106.481 108.800 0.008 0.000 2.260 34 G HA2 -0.119 3.836 3.960 -0.009 0.000 0.179 34 G HA3 -0.119 3.836 3.960 -0.009 0.000 0.179 34 G C 0.200 175.164 174.900 0.105 0.000 1.002 34 G CA -0.109 45.038 45.100 0.078 0.000 0.677 34 G HN 0.679 nan 8.290 nan 0.000 0.486 35 V N 2.085 121.999 119.914 0.001 0.000 2.843 35 V HA 0.302 4.417 4.120 -0.009 0.000 0.305 35 V C 1.929 178.042 176.094 0.032 0.000 1.120 35 V CA 1.914 64.218 62.300 0.007 0.000 1.254 35 V CB 1.194 32.950 31.823 -0.112 0.000 0.901 35 V HN 0.850 nan 8.190 nan 0.000 0.503 36 T N 0.301 114.899 114.554 0.073 0.000 2.964 36 T HA 0.221 4.566 4.350 -0.009 0.000 0.249 36 T C 0.281 174.894 174.700 -0.145 0.000 1.000 36 T CA 0.062 62.162 62.100 -0.000 0.000 0.992 36 T CB 0.148 69.049 68.868 0.056 0.000 1.087 36 T HN 0.702 nan 8.240 nan 0.000 0.489 37 H N -0.139 118.974 119.070 0.072 0.000 2.771 37 H HA 0.720 5.272 4.556 -0.007 0.000 0.361 37 H C -1.471 173.984 175.328 0.212 0.000 1.108 37 H CA -0.711 55.408 56.048 0.118 0.000 1.201 37 H CB 2.232 32.050 29.762 0.094 0.000 1.681 37 H HN 0.045 nan 8.280 nan 0.000 0.534 38 V N 2.597 122.727 119.914 0.360 0.000 2.409 38 V HA 0.106 4.221 4.120 -0.009 0.000 0.291 38 V C -0.892 175.528 176.094 0.544 0.000 1.020 38 V CA -0.875 61.688 62.300 0.439 0.000 0.848 38 V CB 1.178 33.196 31.823 0.325 0.000 0.990 38 V HN 0.746 nan 8.190 nan 0.000 0.430 39 W N 7.576 129.113 121.300 0.396 0.000 2.335 39 W HA 0.662 5.316 4.660 -0.010 0.000 0.306 39 W C -1.271 175.578 176.519 0.549 0.000 1.216 39 W CA -1.271 56.320 57.345 0.409 0.000 1.237 39 W CB 0.449 30.127 29.460 0.363 0.000 1.243 39 W HN 0.413 nan 8.180 nan 0.000 0.493 40 L N 9.346 131.015 121.223 0.743 0.000 2.330 40 L HA 0.521 4.856 4.340 -0.009 0.000 0.271 40 L C -1.470 175.416 176.870 0.026 0.000 1.013 40 L CA -2.381 52.710 54.840 0.418 0.000 0.816 40 L CB 2.002 44.332 42.059 0.452 0.000 1.287 40 L HN 0.295 nan 8.230 nan 0.000 0.435 41 P HA 0.119 nan 4.420 nan 0.000 0.271 41 P C -2.673 174.334 177.300 -0.488 0.000 1.233 41 P CA -1.461 60.893 63.100 -1.243 0.000 0.789 41 P CB -0.430 29.973 31.700 -2.162 0.000 0.951 42 P HA 0.031 nan 4.420 nan 0.000 0.258 42 P C -1.523 175.750 177.300 -0.046 0.000 1.187 42 P CA -0.683 62.286 63.100 -0.218 0.000 0.767 42 P CB -0.538 30.925 31.700 -0.395 0.000 0.770 43 P HA -0.042 nan 4.420 nan 0.000 0.233 43 P C -0.042 177.412 177.300 0.256 0.000 1.167 43 P CA 0.778 64.037 63.100 0.265 0.000 0.770 43 P CB 0.535 32.438 31.700 0.338 0.000 0.837 44 S N -0.260 115.555 115.700 0.192 0.000 2.669 44 S HA 0.130 4.595 4.470 -0.009 0.000 0.270 44 S C 0.301 174.942 174.600 0.067 0.000 1.225 44 S CA -0.514 57.787 58.200 0.168 0.000 0.991 44 S CB 0.071 63.349 63.200 0.131 0.000 0.987 44 S HN 0.292 nan 8.310 nan 0.000 0.552 45 H N 1.048 120.127 119.070 0.016 0.000 3.034 45 H HA 0.168 4.718 4.556 -0.009 0.000 0.324 45 H C -0.434 174.842 175.328 -0.086 0.000 1.015 45 H CA 0.715 56.742 56.048 -0.035 0.000 1.429 45 H CB 0.306 30.048 29.762 -0.033 0.000 1.429 45 H HN 0.428 nan 8.280 nan 0.000 0.585 46 S N 3.611 118.828 115.700 -0.805 0.000 2.540 46 S HA 0.233 4.698 4.470 -0.009 0.000 0.275 46 S C 0.774 175.008 174.600 -0.610 0.000 1.123 46 S CA -0.671 57.139 58.200 -0.650 0.000 0.907 46 S CB 1.600 64.578 63.200 -0.369 0.000 1.081 46 S HN 0.472 nan 8.310 nan 0.000 0.476 47 V N 3.235 122.896 119.914 -0.421 0.000 2.490 47 V HA 0.006 4.121 4.120 -0.009 0.000 0.250 47 V C 1.255 177.214 176.094 -0.225 0.000 1.061 47 V CA 1.751 63.901 62.300 -0.250 0.000 1.064 47 V CB -0.661 31.072 31.823 -0.149 0.000 0.670 47 V HN 0.889 nan 8.190 nan 0.000 0.461 48 S N -0.334 115.232 115.700 -0.223 0.000 2.489 48 S HA 0.294 4.758 4.470 -0.009 0.000 0.291 48 S C 0.798 175.142 174.600 -0.427 0.000 1.151 48 S CA -0.681 57.378 58.200 -0.235 0.000 1.082 48 S CB 1.149 64.307 63.200 -0.070 0.000 1.019 48 S HN 0.298 nan 8.310 nan 0.000 0.492 49 N N 2.456 120.756 118.700 -0.667 0.000 2.137 49 N HA -0.161 4.574 4.740 -0.009 0.000 0.190 49 N C 0.998 175.846 175.510 -1.103 0.000 1.017 49 N CA 1.693 54.058 53.050 -1.142 0.000 0.859 49 N CB -0.351 36.809 38.487 -2.211 0.000 1.002 49 N HN 0.772 nan 8.380 nan 0.000 0.428 50 E N -0.581 119.107 120.200 -0.854 0.000 2.478 50 E HA 0.105 4.450 4.350 -0.009 0.000 0.198 50 E C 1.312 177.741 176.600 -0.286 0.000 1.046 50 E CA 0.616 56.675 56.400 -0.568 0.000 0.870 50 E CB -0.251 28.975 29.700 -0.789 0.000 0.818 50 E HN 0.457 nan 8.360 nan 0.000 0.527 51 G N -0.364 108.237 108.800 -0.333 0.000 2.176 51 G HA2 -0.331 3.623 3.960 -0.009 0.000 0.232 51 G HA3 -0.331 3.623 3.960 -0.009 0.000 0.232 51 G C 0.523 175.170 174.900 -0.422 0.000 0.986 51 G CA 0.137 45.027 45.100 -0.350 0.000 0.643 51 G HN 0.335 nan 8.290 nan 0.000 0.522 52 Y N 0.399 120.693 120.300 -0.010 0.000 2.471 52 Y HA 0.522 5.067 4.550 -0.008 0.000 0.286 52 Y C 2.016 177.945 175.900 0.048 0.000 1.188 52 Y CA 0.621 58.758 58.100 0.062 0.000 1.286 52 Y CB 0.379 38.966 38.460 0.211 0.000 1.072 52 Y HN 0.282 nan 8.280 nan 0.000 0.517 53 M N 2.353 121.985 119.600 0.054 0.000 2.944 53 M HA 0.246 4.721 4.480 -0.009 0.000 0.235 53 M C -2.720 173.518 176.300 -0.103 0.000 1.188 53 M CA -1.613 53.721 55.300 0.057 0.000 0.688 53 M CB 0.744 33.389 32.600 0.075 0.000 1.406 53 M HN -0.194 nan 8.290 nan 0.000 0.479 54 P HA 0.004 nan 4.420 nan 0.000 0.265 54 P C 0.048 177.243 177.300 -0.175 0.000 1.187 54 P CA 0.698 63.663 63.100 -0.225 0.000 0.766 54 P CB 1.539 33.084 31.700 -0.260 0.000 0.820 55 G N 3.877 112.589 108.800 -0.146 0.000 2.463 55 G HA2 0.099 4.053 3.960 -0.009 0.000 0.211 55 G HA3 0.099 4.053 3.960 -0.009 0.000 0.211 55 G C 0.056 174.977 174.900 0.034 0.000 1.881 55 G CA -0.380 44.744 45.100 0.041 0.000 0.722 55 G HN 0.394 nan 8.290 nan 0.000 0.709 56 R N 2.018 122.661 120.500 0.239 0.000 2.608 56 R HA 0.319 4.654 4.340 -0.009 0.000 0.277 56 R C 1.241 177.522 176.300 -0.033 0.000 1.341 56 R CA -0.288 55.810 56.100 -0.004 0.000 1.199 56 R CB 0.397 30.649 30.300 -0.079 0.000 1.156 56 R HN 0.304 nan 8.270 nan 0.000 0.558 57 L N 1.015 122.074 121.223 -0.273 0.000 2.137 57 L HA -0.270 4.064 4.340 -0.009 0.000 0.213 57 L C 1.294 178.118 176.870 -0.077 0.000 1.085 57 L CA 1.654 56.216 54.840 -0.463 0.000 0.760 57 L CB -0.456 40.760 42.059 -1.405 0.000 0.893 57 L HN 0.579 nan 8.230 nan 0.000 0.434 58 Y N -0.728 119.555 120.300 -0.028 0.000 2.475 58 Y HA -0.061 4.483 4.550 -0.010 0.000 0.289 58 Y C 1.308 177.320 175.900 0.187 0.000 1.121 58 Y CA 0.260 58.406 58.100 0.076 0.000 1.257 58 Y CB -0.036 38.288 38.460 -0.228 0.000 1.026 58 Y HN 0.063 nan 8.280 nan 0.000 0.555 59 D N 0.948 121.498 120.400 0.251 0.000 2.489 59 D HA 0.005 4.640 4.640 -0.009 0.000 0.237 59 D C 1.102 177.560 176.300 0.263 0.000 1.212 59 D CA 0.258 54.385 54.000 0.212 0.000 1.058 59 D CB -0.164 40.692 40.800 0.094 0.000 1.098 59 D HN 0.124 nan 8.370 nan 0.000 0.509 60 I N 1.576 122.346 120.570 0.334 0.000 2.439 60 I HA -0.160 4.005 4.170 -0.009 0.000 0.251 60 I C 1.439 177.702 176.117 0.244 0.000 1.139 60 I CA 0.687 62.175 61.300 0.312 0.000 1.438 60 I CB -0.508 37.690 38.000 0.329 0.000 1.085 60 I HN 0.269 nan 8.210 nan 0.000 0.427 61 D N 1.383 121.908 120.400 0.207 0.000 2.310 61 D HA -0.045 4.590 4.640 -0.009 0.000 0.212 61 D C 1.953 178.333 176.300 0.134 0.000 0.965 61 D CA 0.908 55.005 54.000 0.161 0.000 0.879 61 D CB 0.173 41.051 40.800 0.130 0.000 0.921 61 D HN 0.299 nan 8.370 nan 0.000 0.510 62 A N 0.353 123.257 122.820 0.140 0.000 2.251 62 A HA 0.043 4.358 4.320 -0.009 0.000 0.209 62 A C 1.247 178.897 177.584 0.109 0.000 1.187 62 A CA -0.093 52.017 52.037 0.122 0.000 0.823 62 A CB 0.012 19.098 19.000 0.144 0.000 0.846 62 A HN 0.083 nan 8.150 nan 0.000 0.486 63 S N 0.188 115.961 115.700 0.122 0.000 2.531 63 S HA 0.172 4.636 4.470 -0.009 0.000 0.279 63 S C 1.122 175.721 174.600 -0.000 0.000 1.305 63 S CA -0.508 57.739 58.200 0.078 0.000 1.058 63 S CB 0.438 63.759 63.200 0.203 0.000 0.899 63 S HN 0.342 nan 8.310 nan 0.000 0.493 64 K N 3.853 124.157 120.400 -0.161 0.000 2.283 64 K HA -0.082 4.233 4.320 -0.009 0.000 0.202 64 K C 1.104 177.554 176.600 -0.250 0.000 1.048 64 K CA 1.382 57.541 56.287 -0.213 0.000 0.948 64 K CB -0.351 31.940 32.500 -0.348 0.000 0.742 64 K HN 0.762 nan 8.250 nan 0.000 0.458 65 Y N 0.063 120.281 120.300 -0.137 0.000 2.337 65 Y HA 0.053 4.598 4.550 -0.008 0.000 0.293 65 Y C 1.509 177.104 175.900 -0.508 0.000 1.123 65 Y CA 0.850 58.717 58.100 -0.388 0.000 1.201 65 Y CB 0.251 38.323 38.460 -0.647 0.000 1.011 65 Y HN 0.125 nan 8.280 nan 0.000 0.545 66 G N -0.672 108.129 108.800 0.001 0.000 2.339 66 G HA2 0.172 4.127 3.960 -0.009 0.000 0.302 66 G HA3 0.172 4.127 3.960 -0.009 0.000 0.302 66 G C -1.529 173.599 174.900 0.380 0.000 1.425 66 G CA -0.846 44.401 45.100 0.246 0.000 0.899 66 G HN 0.218 nan 8.290 nan 0.000 0.619 67 N N -0.326 118.541 118.700 0.278 0.000 2.418 67 N HA 0.640 5.375 4.740 -0.009 0.000 0.283 67 N C 1.708 177.324 175.510 0.177 0.000 1.267 67 N CA 0.433 53.609 53.050 0.210 0.000 0.975 67 N CB 0.598 39.169 38.487 0.139 0.000 1.167 67 N HN 1.172 nan 8.380 nan 0.000 0.581 68 A N -0.497 122.399 122.820 0.126 0.000 1.908 68 A HA -0.044 4.271 4.320 -0.009 0.000 0.218 68 A C 2.178 179.750 177.584 -0.020 0.000 1.181 68 A CA 2.321 54.389 52.037 0.051 0.000 0.627 68 A CB -1.641 17.410 19.000 0.085 0.000 0.818 68 A HN 0.854 nan 8.150 nan 0.000 0.445 69 A N -0.051 122.777 122.820 0.013 0.000 1.877 69 A HA -0.201 4.114 4.320 -0.009 0.000 0.216 69 A C 1.917 179.477 177.584 -0.041 0.000 1.186 69 A CA 1.733 53.761 52.037 -0.015 0.000 0.620 69 A CB -0.589 18.418 19.000 0.011 0.000 0.822 69 A HN 0.658 nan 8.150 nan 0.000 0.443 70 E N -0.788 119.418 120.200 0.010 0.000 2.106 70 E HA -0.151 4.193 4.350 -0.009 0.000 0.192 70 E C 1.935 178.449 176.600 -0.144 0.000 0.984 70 E CA 1.071 57.483 56.400 0.021 0.000 0.806 70 E CB -0.244 29.564 29.700 0.180 0.000 0.750 70 E HN 0.489 nan 8.360 nan 0.000 0.458 71 L N 1.791 122.829 121.223 -0.308 0.000 2.005 71 L HA -0.138 4.197 4.340 -0.009 0.000 0.207 71 L C 1.883 178.455 176.870 -0.497 0.000 1.072 71 L CA 1.879 56.287 54.840 -0.720 0.000 0.744 71 L CB -0.283 41.369 42.059 -0.678 0.000 0.895 71 L HN -0.127 nan 8.230 nan 0.000 0.433 72 K N -0.907 119.285 120.400 -0.347 0.000 2.063 72 K HA -0.185 4.130 4.320 -0.009 0.000 0.208 72 K C 2.336 178.766 176.600 -0.283 0.000 1.048 72 K CA 1.599 57.693 56.287 -0.322 0.000 0.928 72 K CB -0.381 31.987 32.500 -0.220 0.000 0.713 72 K HN 0.439 nan 8.250 nan 0.000 0.442 73 S N 1.117 116.688 115.700 -0.215 0.000 2.368 73 S HA -0.133 4.332 4.470 -0.009 0.000 0.225 73 S C 1.924 176.406 174.600 -0.197 0.000 1.030 73 S CA 0.919 59.017 58.200 -0.169 0.000 0.999 73 S CB -0.165 62.971 63.200 -0.108 0.000 0.844 73 S HN 0.247 nan 8.310 nan 0.000 0.459 74 L N 1.627 122.708 121.223 -0.236 0.000 2.056 74 L HA 0.135 4.470 4.340 -0.009 0.000 0.207 74 L C 2.053 178.757 176.870 -0.278 0.000 1.078 74 L CA 1.651 56.360 54.840 -0.219 0.000 0.749 74 L CB -0.710 41.218 42.059 -0.219 0.000 0.901 74 L HN 0.420 nan 8.230 nan 0.000 0.433 75 I N -0.498 119.830 120.570 -0.404 0.000 2.226 75 I HA -0.215 3.949 4.170 -0.009 0.000 0.245 75 I C 2.460 178.198 176.117 -0.631 0.000 1.100 75 I CA 1.298 62.260 61.300 -0.564 0.000 1.374 75 I CB -1.108 36.464 38.000 -0.714 0.000 1.057 75 I HN 0.430 nan 8.210 nan 0.000 0.413 76 G N 0.521 109.064 108.800 -0.428 0.000 2.422 76 G HA2 -0.245 3.710 3.960 -0.009 0.000 0.218 76 G HA3 -0.245 3.710 3.960 -0.009 0.000 0.218 76 G C 1.829 176.622 174.900 -0.178 0.000 1.146 76 G CA 0.817 45.752 45.100 -0.276 0.000 0.769 76 G HN 0.498 nan 8.290 nan 0.000 0.547 77 A N 0.231 122.949 122.820 -0.168 0.000 2.015 77 A HA 0.194 4.509 4.320 -0.009 0.000 0.219 77 A C 2.395 179.921 177.584 -0.097 0.000 1.163 77 A CA 0.971 52.943 52.037 -0.109 0.000 0.646 77 A CB -0.252 18.688 19.000 -0.101 0.000 0.806 77 A HN 0.371 nan 8.150 nan 0.000 0.448 78 L N -1.718 119.417 121.223 -0.147 0.000 2.072 78 L HA -0.149 4.185 4.340 -0.009 0.000 0.205 78 L C 2.448 179.322 176.870 0.007 0.000 1.079 78 L CA 1.412 56.198 54.840 -0.091 0.000 0.752 78 L CB -0.723 41.262 42.059 -0.124 0.000 0.906 78 L HN 0.532 nan 8.230 nan 0.000 0.436 79 H N -0.916 118.097 119.070 -0.095 0.000 2.457 79 H HA -0.090 4.460 4.556 -0.009 0.000 0.294 79 H C 2.242 177.524 175.328 -0.077 0.000 1.064 79 H CA 0.443 56.435 56.048 -0.093 0.000 1.330 79 H CB 0.006 29.707 29.762 -0.101 0.000 1.395 79 H HN 0.404 nan 8.280 nan 0.000 0.541 80 G N 0.832 109.660 108.800 0.047 0.000 2.443 80 G HA2 -0.180 3.775 3.960 -0.009 0.000 0.219 80 G HA3 -0.180 3.775 3.960 -0.009 0.000 0.219 80 G C 1.525 176.421 174.900 -0.006 0.000 1.131 80 G CA 0.375 45.478 45.100 0.006 0.000 0.775 80 G HN 0.182 nan 8.290 nan 0.000 0.547 81 K N 0.130 120.524 120.400 -0.009 0.000 2.387 81 K HA 0.198 4.513 4.320 -0.009 0.000 0.198 81 K C 1.504 178.092 176.600 -0.020 0.000 1.022 81 K CA 0.440 56.716 56.287 -0.018 0.000 1.128 81 K CB 0.528 33.012 32.500 -0.026 0.000 0.853 81 K HN 0.329 nan 8.250 nan 0.000 0.523 82 G N 1.122 109.912 108.800 -0.017 0.000 2.143 82 G HA2 -0.234 3.721 3.960 -0.009 0.000 0.249 82 G HA3 -0.234 3.721 3.960 -0.009 0.000 0.249 82 G C 0.074 174.940 174.900 -0.057 0.000 0.981 82 G CA 0.241 45.317 45.100 -0.039 0.000 0.665 82 G HN 0.117 nan 8.290 nan 0.000 0.528 83 V N 1.231 121.127 119.914 -0.031 0.000 2.370 83 V HA 0.437 4.552 4.120 -0.009 0.000 0.279 83 V C 0.785 176.881 176.094 0.004 0.000 1.029 83 V CA -0.522 61.748 62.300 -0.049 0.000 0.870 83 V CB 1.560 33.364 31.823 -0.033 0.000 0.984 83 V HN 0.452 nan 8.190 nan 0.000 0.451 84 Q N 2.129 121.861 119.800 -0.113 0.000 2.382 84 Q HA 0.648 4.982 4.340 -0.009 0.000 0.229 84 Q C -0.022 176.058 176.000 0.132 0.000 1.006 84 Q CA -0.278 55.517 55.803 -0.015 0.000 0.916 84 Q CB 1.305 29.908 28.738 -0.225 0.000 1.235 84 Q HN 0.927 nan 8.270 nan 0.000 0.512 85 A N 2.207 125.157 122.820 0.216 0.000 2.318 85 A HA 0.607 4.922 4.320 -0.009 0.000 0.324 85 A C -0.852 176.964 177.584 0.386 0.000 1.170 85 A CA -0.603 51.590 52.037 0.259 0.000 0.810 85 A CB 0.554 19.600 19.000 0.076 0.000 1.198 85 A HN 0.655 nan 8.150 nan 0.000 0.484 86 I N 2.291 123.123 120.570 0.437 0.000 2.389 86 I HA 0.509 4.674 4.170 -0.009 0.000 0.288 86 I C 0.559 176.874 176.117 0.331 0.000 0.999 86 I CA -0.438 61.060 61.300 0.330 0.000 1.129 86 I CB 1.876 40.044 38.000 0.281 0.000 1.288 86 I HN 0.702 nan 8.210 nan 0.000 0.444 87 A N 4.684 127.470 122.820 -0.057 0.000 2.310 87 A HA 0.291 4.605 4.320 -0.009 0.000 0.299 87 A C -0.343 177.244 177.584 0.005 0.000 1.147 87 A CA -0.470 51.292 52.037 -0.459 0.000 0.818 87 A CB 0.563 18.677 19.000 -1.478 0.000 1.096 87 A HN 0.696 nan 8.150 nan 0.000 0.495 88 D N 2.548 123.009 120.400 0.101 0.000 2.374 88 D HA 0.204 4.838 4.640 -0.009 0.000 0.240 88 D C -0.402 175.952 176.300 0.090 0.000 1.229 88 D CA -0.046 54.096 54.000 0.236 0.000 0.895 88 D CB 0.231 41.262 40.800 0.385 0.000 1.046 88 D HN 0.213 nan 8.370 nan 0.000 0.498 89 I N 4.749 125.368 120.570 0.082 0.000 2.322 89 I HA 0.075 4.240 4.170 -0.009 0.000 0.292 89 I C 0.185 176.349 176.117 0.078 0.000 1.060 89 I CA -0.557 60.757 61.300 0.024 0.000 1.309 89 I CB 0.933 38.854 38.000 -0.131 0.000 1.415 89 I HN 0.060 nan 8.210 nan 0.000 0.492 90 V N 8.345 128.284 119.914 0.042 0.000 2.275 90 V HA 0.312 4.427 4.120 -0.009 0.000 0.272 90 V C 1.027 177.031 176.094 -0.151 0.000 1.028 90 V CA -0.248 62.039 62.300 -0.022 0.000 0.810 90 V CB 1.046 32.823 31.823 -0.077 0.000 1.043 90 V HN 0.666 nan 8.190 nan 0.000 0.453 91 I N 0.646 121.167 120.570 -0.081 0.000 4.240 91 I HA 0.313 4.477 4.170 -0.009 0.000 0.331 91 I C 1.567 177.742 176.117 0.097 0.000 1.381 91 I CA 0.113 61.350 61.300 -0.105 0.000 1.136 91 I CB 0.179 38.046 38.000 -0.222 0.000 1.137 91 I HN 0.508 nan 8.210 nan 0.000 0.411 92 N N 2.130 120.970 118.700 0.233 0.000 2.166 92 N HA -0.156 4.579 4.740 -0.009 0.000 0.186 92 N C 0.753 176.495 175.510 0.387 0.000 1.019 92 N CA 1.618 54.979 53.050 0.517 0.000 0.856 92 N CB 0.028 38.940 38.487 0.707 0.000 0.993 92 N HN 0.677 nan 8.380 nan 0.000 0.426 93 H N -2.698 116.471 119.070 0.165 0.000 2.931 93 H HA 0.641 5.193 4.556 -0.008 0.000 0.331 93 H C -0.844 174.493 175.328 0.015 0.000 1.273 93 H CA -1.103 55.001 56.048 0.094 0.000 1.171 93 H CB 1.127 30.945 29.762 0.095 0.000 1.898 93 H HN 0.046 nan 8.280 nan 0.000 0.562 94 R N 0.274 120.852 120.500 0.130 0.000 2.739 94 R HA 0.428 4.762 4.340 -0.009 0.000 0.266 94 R C -1.941 174.508 176.300 0.248 0.000 1.044 94 R CA -0.450 55.688 56.100 0.064 0.000 0.885 94 R CB 1.624 31.883 30.300 -0.069 0.000 1.260 94 R HN 0.733 nan 8.270 nan 0.000 0.477 95 C N 2.050 121.449 119.300 0.164 0.000 2.366 95 C HA 0.806 5.261 4.460 -0.009 0.000 0.345 95 C C 0.596 175.553 174.990 -0.055 0.000 1.209 95 C CA -0.367 58.684 59.018 0.055 0.000 2.050 95 C CB 1.033 28.751 27.740 -0.036 0.000 2.359 95 C HN 0.776 nan 8.230 nan 0.000 0.527 96 A N 2.038 124.586 122.820 -0.454 0.000 2.316 96 A HA 0.471 4.786 4.320 -0.009 0.000 0.284 96 A C 0.210 177.653 177.584 -0.235 0.000 1.115 96 A CA -0.138 51.434 52.037 -0.775 0.000 0.812 96 A CB 0.347 18.762 19.000 -0.975 0.000 1.064 96 A HN 0.920 nan 8.150 nan 0.000 0.489 97 D N -0.864 119.344 120.400 -0.320 0.000 2.323 97 D HA 0.147 4.782 4.640 -0.009 0.000 0.218 97 D C -0.525 175.795 176.300 0.034 0.000 0.973 97 D CA 1.355 55.218 54.000 -0.229 0.000 0.890 97 D CB 0.041 40.474 40.800 -0.612 0.000 1.011 97 D HN 0.570 nan 8.370 nan 0.000 0.499 98 Y N 0.741 121.041 120.300 -0.001 0.000 2.457 98 Y HA 0.523 5.067 4.550 -0.009 0.000 0.333 98 Y C 0.540 176.247 175.900 -0.322 0.000 1.119 98 Y CA -1.254 56.767 58.100 -0.131 0.000 1.143 98 Y CB 0.833 39.237 38.460 -0.093 0.000 1.230 98 Y HN -0.415 nan 8.280 nan 0.000 0.469 99 K N 1.369 121.572 120.400 -0.328 0.000 2.148 99 K HA 0.363 4.678 4.320 -0.009 0.000 0.239 99 K C -0.791 175.720 176.600 -0.147 0.000 1.018 99 K CA -0.847 55.200 56.287 -0.400 0.000 0.923 99 K CB 0.640 32.820 32.500 -0.534 0.000 1.117 99 K HN 0.751 nan 8.250 nan 0.000 0.477 100 D N -1.653 118.686 120.400 -0.101 0.000 2.585 100 D HA 0.047 4.681 4.640 -0.009 0.000 0.254 100 D C 0.584 176.860 176.300 -0.040 0.000 1.067 100 D CA -0.667 53.309 54.000 -0.040 0.000 1.090 100 D CB 0.632 41.434 40.800 0.004 0.000 1.408 100 D HN 0.410 nan 8.370 nan 0.000 0.554 101 S N -0.108 115.580 115.700 -0.021 0.000 2.428 101 S HA -0.313 4.151 4.470 -0.009 0.000 0.240 101 S C 1.482 176.073 174.600 -0.016 0.000 1.036 101 S CA 1.152 59.341 58.200 -0.018 0.000 1.009 101 S CB -0.636 62.559 63.200 -0.008 0.000 0.803 101 S HN 0.558 nan 8.310 nan 0.000 0.486 102 R N 0.919 121.414 120.500 -0.010 0.000 2.276 102 R HA 0.214 4.549 4.340 -0.009 0.000 0.203 102 R C 1.847 178.138 176.300 -0.015 0.000 1.017 102 R CA 0.459 56.556 56.100 -0.005 0.000 1.010 102 R CB -0.497 29.810 30.300 0.011 0.000 0.900 102 R HN 0.635 nan 8.270 nan 0.000 0.469 103 G N 1.257 110.034 108.800 -0.038 0.000 2.159 103 G HA2 -0.268 3.687 3.960 -0.009 0.000 0.256 103 G HA3 -0.268 3.687 3.960 -0.009 0.000 0.256 103 G C 0.169 175.036 174.900 -0.054 0.000 0.977 103 G CA -0.077 44.988 45.100 -0.058 0.000 0.652 103 G HN 0.229 nan 8.290 nan 0.000 0.531 104 I N 0.297 120.852 120.570 -0.025 0.000 2.385 104 I HA 0.354 4.519 4.170 -0.009 0.000 0.294 104 I C 0.299 176.434 176.117 0.029 0.000 0.988 104 I CA -1.232 60.100 61.300 0.053 0.000 1.265 104 I CB 0.851 38.903 38.000 0.087 0.000 1.388 104 I HN 0.001 nan 8.210 nan 0.000 0.480 105 Y N 5.312 125.662 120.300 0.083 0.000 2.674 105 Y HA 0.089 4.634 4.550 -0.009 0.000 0.354 105 Y C 1.009 176.861 175.900 -0.079 0.000 1.089 105 Y CA -0.001 58.094 58.100 -0.007 0.000 1.444 105 Y CB 0.316 38.765 38.460 -0.019 0.000 1.187 105 Y HN 0.736 nan 8.280 nan 0.000 0.523 106 C N 0.564 119.813 119.300 -0.084 0.000 3.855 106 C HA 0.474 4.929 4.460 -0.009 0.000 0.293 106 C C -0.463 174.408 174.990 -0.197 0.000 2.137 106 C CA -0.708 58.208 59.018 -0.170 0.000 1.620 106 C CB -1.434 26.383 27.740 0.129 0.000 3.244 106 C HN 0.469 nan 8.230 nan 0.000 0.501 107 I N 2.815 123.263 120.570 -0.202 0.000 2.330 107 I HA 0.599 4.764 4.170 -0.009 0.000 0.289 107 I C -0.236 175.780 176.117 -0.169 0.000 1.001 107 I CA -0.803 60.506 61.300 0.015 0.000 1.193 107 I CB 0.262 38.349 38.000 0.145 0.000 1.345 107 I HN 0.092 nan 8.210 nan 0.000 0.461 108 F N 3.793 123.731 119.950 -0.019 0.000 2.380 108 F HA 0.637 5.159 4.527 -0.009 0.000 0.319 108 F C 0.572 176.215 175.800 -0.261 0.000 1.113 108 F CA -0.777 57.111 58.000 -0.188 0.000 1.056 108 F CB 0.736 39.608 39.000 -0.213 0.000 1.289 108 F HN 0.311 nan 8.300 nan 0.000 0.515 109 E N -0.536 119.565 120.200 -0.165 0.000 2.260 109 E HA 0.396 4.741 4.350 -0.009 0.000 0.266 109 E C 0.523 177.012 176.600 -0.186 0.000 0.887 109 E CA -0.428 55.861 56.400 -0.184 0.000 0.777 109 E CB 1.400 30.920 29.700 -0.301 0.000 1.205 109 E HN 0.571 nan 8.360 nan 0.000 0.414 110 G N 2.875 111.566 108.800 -0.181 0.000 2.432 110 G HA2 0.168 4.123 3.960 -0.009 0.000 0.219 110 G HA3 0.168 4.123 3.960 -0.009 0.000 0.219 110 G C 1.003 175.885 174.900 -0.029 0.000 1.135 110 G CA 0.507 45.520 45.100 -0.145 0.000 0.767 110 G HN 1.383 nan 8.290 nan 0.000 0.550 111 G N -1.521 107.238 108.800 -0.069 0.000 2.175 111 G HA2 -0.060 3.895 3.960 -0.009 0.000 0.182 111 G HA3 -0.060 3.895 3.960 -0.009 0.000 0.182 111 G C 0.425 175.277 174.900 -0.080 0.000 1.003 111 G CA 0.866 45.944 45.100 -0.038 0.000 0.666 111 G HN 1.290 nan 8.290 nan 0.000 0.506 112 T N -2.472 111.978 114.554 -0.174 0.000 2.768 112 T HA 0.776 5.121 4.350 -0.009 0.000 0.268 112 T C 1.800 176.416 174.700 -0.139 0.000 0.969 112 T CA 0.974 62.937 62.100 -0.229 0.000 1.008 112 T CB 1.197 69.795 68.868 -0.449 0.000 1.371 112 T HN 0.861 nan 8.240 nan 0.000 0.587 113 S N 0.558 116.177 115.700 -0.135 0.000 2.327 113 S HA 0.058 4.523 4.470 -0.009 0.000 0.213 113 S C 0.806 175.361 174.600 -0.075 0.000 1.032 113 S CA 0.696 58.847 58.200 -0.081 0.000 0.960 113 S CB -1.265 61.894 63.200 -0.068 0.000 0.900 113 S HN 0.956 nan 8.310 nan 0.000 0.469 114 D N 1.641 121.985 120.400 -0.094 0.000 2.174 114 D HA 0.307 4.941 4.640 -0.009 0.000 0.245 114 D C 1.346 177.610 176.300 -0.059 0.000 1.301 114 D CA 0.396 54.354 54.000 -0.070 0.000 0.959 114 D CB -0.514 40.240 40.800 -0.077 0.000 1.231 114 D HN 0.316 nan 8.370 nan 0.000 0.535 115 G N -2.015 106.767 108.800 -0.030 0.000 2.985 115 G HA2 -0.063 3.892 3.960 -0.009 0.000 0.209 115 G HA3 -0.063 3.892 3.960 -0.009 0.000 0.209 115 G C 0.409 175.306 174.900 -0.004 0.000 1.165 115 G CA -0.434 44.666 45.100 0.001 0.000 0.776 115 G HN 0.250 nan 8.290 nan 0.000 0.541 116 R N 0.130 120.598 120.500 -0.052 0.000 2.523 116 R HA 0.112 4.446 4.340 -0.009 0.000 0.281 116 R C 0.807 177.045 176.300 -0.105 0.000 0.969 116 R CA 0.111 56.185 56.100 -0.043 0.000 1.093 116 R CB 0.098 30.322 30.300 -0.127 0.000 0.917 116 R HN 0.270 nan 8.270 nan 0.000 0.408 117 L N 0.956 122.091 121.223 -0.146 0.000 4.312 117 L HA -0.298 4.037 4.340 -0.009 0.000 0.427 117 L C -0.053 176.384 176.870 -0.722 0.000 1.149 117 L CA 0.638 55.027 54.840 -0.752 0.000 0.978 117 L CB -1.035 40.612 42.059 -0.688 0.000 1.963 117 L HN 0.783 nan 8.230 nan 0.000 0.970 118 D N 0.346 120.619 120.400 -0.212 0.000 3.085 118 D HA 0.055 4.690 4.640 -0.009 0.000 0.243 118 D C 0.628 177.052 176.300 0.206 0.000 1.232 118 D CA -0.166 53.828 54.000 -0.010 0.000 0.913 118 D CB 0.092 40.928 40.800 0.060 0.000 1.108 118 D HN 0.208 nan 8.370 nan 0.000 0.468 119 W N 0.670 122.026 121.300 0.094 0.000 1.902 119 W HA 0.361 5.016 4.660 -0.009 0.000 0.360 119 W C 1.178 177.869 176.519 0.286 0.000 1.414 119 W CA -0.726 56.678 57.345 0.098 0.000 1.457 119 W CB -0.271 29.108 29.460 -0.135 0.000 1.279 119 W HN -0.005 nan 8.180 nan 0.000 0.665 120 G N -0.388 108.715 108.800 0.505 0.000 3.176 120 G HA2 0.444 4.398 3.960 -0.009 0.000 0.272 120 G HA3 0.444 4.398 3.960 -0.009 0.000 0.272 120 G C -2.161 172.981 174.900 0.403 0.000 1.349 120 G CA -0.825 44.520 45.100 0.408 0.000 0.953 120 G HN 0.111 nan 8.290 nan 0.000 0.559 121 P HA -0.129 nan 4.420 nan 0.000 0.225 121 P C 0.987 178.404 177.300 0.195 0.000 1.148 121 P CA 1.045 64.300 63.100 0.259 0.000 0.779 121 P CB 0.098 31.917 31.700 0.199 0.000 0.780 122 H N -0.143 118.979 119.070 0.087 0.000 2.518 122 H HA 0.043 4.594 4.556 -0.009 0.000 0.289 122 H C 1.387 176.685 175.328 -0.049 0.000 1.051 122 H CA 1.297 57.356 56.048 0.018 0.000 1.280 122 H CB -0.458 29.305 29.762 0.001 0.000 1.380 122 H HN -0.048 nan 8.280 nan 0.000 0.566 123 M N 0.089 119.618 119.600 -0.118 0.000 2.494 123 M HA 0.233 4.708 4.480 -0.009 0.000 0.232 123 M C -0.447 175.704 176.300 -0.248 0.000 1.137 123 M CA 0.305 55.400 55.300 -0.341 0.000 1.012 123 M CB 0.479 32.763 32.600 -0.526 0.000 1.567 123 M HN 0.083 nan 8.290 nan 0.000 0.486 124 I N -0.443 120.083 120.570 -0.073 0.000 2.354 124 I HA 0.199 4.363 4.170 -0.009 0.000 0.292 124 I C -0.116 175.994 176.117 -0.011 0.000 0.989 124 I CA -1.047 60.260 61.300 0.012 0.000 1.188 124 I CB 1.355 39.459 38.000 0.174 0.000 1.342 124 I HN -0.007 nan 8.210 nan 0.000 0.457 125 C N 5.683 124.978 119.300 -0.008 0.000 2.334 125 C HA -0.072 4.383 4.460 -0.009 0.000 0.395 125 C C 2.158 177.173 174.990 0.041 0.000 1.507 125 C CA -0.199 58.823 59.018 0.008 0.000 1.494 125 C CB -0.984 26.789 27.740 0.055 0.000 2.509 125 C HN 0.936 nan 8.230 nan 0.000 0.599 126 R N 2.421 122.932 120.500 0.019 0.000 2.152 126 R HA -0.126 4.209 4.340 -0.009 0.000 0.232 126 R C 1.098 177.429 176.300 0.053 0.000 1.117 126 R CA 2.046 58.169 56.100 0.038 0.000 0.981 126 R CB -0.405 29.910 30.300 0.024 0.000 0.870 126 R HN 0.812 nan 8.270 nan 0.000 0.451 127 D N 0.366 120.798 120.400 0.053 0.000 2.378 127 D HA -0.130 4.505 4.640 -0.009 0.000 0.227 127 D C 0.007 176.352 176.300 0.075 0.000 1.012 127 D CA 0.389 54.422 54.000 0.056 0.000 0.905 127 D CB -0.333 40.498 40.800 0.051 0.000 0.895 127 D HN 0.187 nan 8.370 nan 0.000 0.532 128 D N 0.914 121.376 120.400 0.104 0.000 2.631 128 D HA 0.063 4.697 4.640 -0.009 0.000 0.227 128 D C 0.605 176.982 176.300 0.128 0.000 1.146 128 D CA -0.067 54.021 54.000 0.146 0.000 1.009 128 D CB 0.244 41.177 40.800 0.222 0.000 1.057 128 D HN -0.116 nan 8.370 nan 0.000 0.509 129 T N 1.021 115.616 114.554 0.068 0.000 2.721 129 T HA -0.253 4.092 4.350 -0.009 0.000 0.268 129 T C 1.766 176.462 174.700 -0.007 0.000 1.038 129 T CA 1.214 63.334 62.100 0.033 0.000 1.145 129 T CB 0.071 68.944 68.868 0.009 0.000 0.858 129 T HN 0.381 nan 8.240 nan 0.000 0.459 130 K N -0.509 119.849 120.400 -0.070 0.000 2.211 130 K HA -0.140 4.175 4.320 -0.009 0.000 0.204 130 K C 1.215 177.549 176.600 -0.444 0.000 1.047 130 K CA 1.447 57.552 56.287 -0.303 0.000 0.935 130 K CB -0.012 32.206 32.500 -0.469 0.000 0.728 130 K HN 0.515 nan 8.250 nan 0.000 0.452 131 Y N -1.245 119.103 120.300 0.079 0.000 2.572 131 Y HA 0.128 4.673 4.550 -0.008 0.000 0.274 131 Y C 1.055 177.017 175.900 0.102 0.000 1.135 131 Y CA -0.249 57.909 58.100 0.098 0.000 1.230 131 Y CB 0.200 38.742 38.460 0.137 0.000 1.293 131 Y HN -0.037 nan 8.280 nan 0.000 0.501 132 S N 0.981 116.831 115.700 0.250 0.000 2.596 132 S HA 0.070 4.535 4.470 -0.009 0.000 0.260 132 S C 0.334 175.008 174.600 0.124 0.000 1.336 132 S CA 0.174 58.477 58.200 0.172 0.000 0.993 132 S CB 0.777 64.052 63.200 0.125 0.000 0.923 132 S HN 0.401 nan 8.310 nan 0.000 0.567 133 D N -2.399 118.068 120.400 0.111 0.000 2.501 133 D HA 0.333 4.967 4.640 -0.009 0.000 0.224 133 D C 1.115 177.462 176.300 0.077 0.000 1.202 133 D CA 0.021 54.075 54.000 0.090 0.000 0.829 133 D CB -0.479 40.380 40.800 0.098 0.000 1.023 133 D HN 1.064 nan 8.370 nan 0.000 0.499 134 G N 0.489 109.332 108.800 0.072 0.000 2.155 134 G HA2 -0.360 3.595 3.960 -0.009 0.000 0.257 134 G HA3 -0.360 3.595 3.960 -0.009 0.000 0.257 134 G C 1.109 176.048 174.900 0.065 0.000 0.983 134 G CA 1.023 46.158 45.100 0.057 0.000 0.676 134 G HN 0.622 nan 8.290 nan 0.000 0.528 135 T N -2.964 111.648 114.554 0.097 0.000 3.037 135 T HA 0.661 5.006 4.350 -0.009 0.000 0.252 135 T C 1.553 176.301 174.700 0.081 0.000 1.073 135 T CA 1.420 63.613 62.100 0.155 0.000 1.091 135 T CB 0.375 69.441 68.868 0.330 0.000 0.935 135 T HN 1.552 nan 8.240 nan 0.000 0.488 136 A N 2.130 124.914 122.820 -0.060 0.000 2.267 136 A HA 0.510 4.825 4.320 -0.009 0.000 0.271 136 A C 0.487 178.014 177.584 -0.095 0.000 1.131 136 A CA -0.735 51.179 52.037 -0.205 0.000 0.818 136 A CB 0.089 18.943 19.000 -0.243 0.000 1.118 136 A HN 0.441 nan 8.150 nan 0.000 0.501 137 N N -0.760 117.871 118.700 -0.114 0.000 2.381 137 N HA 0.282 5.017 4.740 -0.009 0.000 0.254 137 N C -0.410 175.084 175.510 -0.027 0.000 1.264 137 N CA -0.115 52.902 53.050 -0.055 0.000 0.942 137 N CB 0.324 38.776 38.487 -0.058 0.000 1.190 137 N HN 0.507 nan 8.380 nan 0.000 0.495 138 L N 0.533 121.755 121.223 -0.001 0.000 2.417 138 L HA 0.074 4.409 4.340 -0.009 0.000 0.268 138 L C 0.859 177.749 176.870 0.033 0.000 1.158 138 L CA -0.512 54.340 54.840 0.020 0.000 0.819 138 L CB 0.298 42.372 42.059 0.025 0.000 1.112 138 L HN 0.402 nan 8.230 nan 0.000 0.458 139 D N 0.937 121.370 120.400 0.056 0.000 2.493 139 D HA -0.065 4.570 4.640 -0.009 0.000 0.240 139 D C 1.114 177.469 176.300 0.092 0.000 1.142 139 D CA 0.163 54.217 54.000 0.089 0.000 0.872 139 D CB 1.274 42.143 40.800 0.115 0.000 1.173 139 D HN 0.667 nan 8.370 nan 0.000 0.467 140 T N 0.477 115.104 114.554 0.121 0.000 3.113 140 T HA 0.295 4.640 4.350 -0.009 0.000 0.256 140 T C 0.886 175.653 174.700 0.112 0.000 1.131 140 T CA 0.303 62.470 62.100 0.112 0.000 1.074 140 T CB 0.248 69.197 68.868 0.135 0.000 0.944 140 T HN 0.349 nan 8.240 nan 0.000 0.516 141 G N 0.201 109.074 108.800 0.122 0.000 2.911 141 G HA2 0.651 4.606 3.960 -0.009 0.000 0.299 141 G HA3 0.651 4.606 3.960 -0.009 0.000 0.299 141 G C -0.891 174.045 174.900 0.061 0.000 1.283 141 G CA -0.616 44.522 45.100 0.064 0.000 0.805 141 G HN 0.441 nan 8.290 nan 0.000 0.548 142 A N -0.565 122.253 122.820 -0.003 0.000 2.425 142 A HA 0.515 4.830 4.320 -0.009 0.000 0.242 142 A C 0.022 177.745 177.584 0.230 0.000 1.077 142 A CA 0.525 52.612 52.037 0.083 0.000 0.781 142 A CB 0.311 19.354 19.000 0.072 0.000 1.020 142 A HN 0.757 nan 8.150 nan 0.000 0.494 143 D N -0.651 119.914 120.400 0.275 0.000 2.253 143 D HA 0.440 5.075 4.640 -0.009 0.000 0.249 143 D C -1.010 175.538 176.300 0.413 0.000 1.049 143 D CA -0.289 53.907 54.000 0.327 0.000 0.929 143 D CB 0.579 41.496 40.800 0.194 0.000 1.176 143 D HN 0.269 nan 8.370 nan 0.000 0.437 144 F N 3.168 123.240 119.950 0.203 0.000 2.332 144 F HA 0.511 5.033 4.527 -0.008 0.000 0.368 144 F C 0.967 176.733 175.800 -0.057 0.000 1.110 144 F CA -0.791 57.169 58.000 -0.067 0.000 1.087 144 F CB 0.828 39.645 39.000 -0.305 0.000 1.235 144 F HN 0.548 nan 8.300 nan 0.000 0.470 145 A N 4.745 127.279 122.820 -0.477 0.000 1.903 145 A HA -0.176 4.138 4.320 -0.009 0.000 0.219 145 A C 2.142 179.567 177.584 -0.264 0.000 1.191 145 A CA 2.057 53.899 52.037 -0.325 0.000 0.638 145 A CB -1.180 17.612 19.000 -0.347 0.000 0.823 145 A HN 0.956 nan 8.150 nan 0.000 0.451 146 A N -1.867 120.627 122.820 -0.545 0.000 2.235 146 A HA 0.567 4.882 4.320 -0.009 0.000 0.208 146 A C 0.911 178.575 177.584 0.132 0.000 1.172 146 A CA 1.247 53.178 52.037 -0.177 0.000 0.786 146 A CB -0.730 18.143 19.000 -0.212 0.000 0.804 146 A HN 1.533 nan 8.150 nan 0.000 0.479 147 A N -1.119 121.851 122.820 0.250 0.000 2.602 147 A HA 0.687 5.002 4.320 -0.009 0.000 0.290 147 A C -3.312 174.334 177.584 0.104 0.000 1.114 147 A CA -1.581 50.575 52.037 0.199 0.000 0.683 147 A CB 0.484 19.666 19.000 0.304 0.000 1.281 147 A HN -0.027 nan 8.150 nan 0.000 0.416 148 P HA 0.337 nan 4.420 nan 0.000 0.271 148 P C -1.141 176.268 177.300 0.182 0.000 1.216 148 P CA 0.409 63.440 63.100 -0.115 0.000 0.771 148 P CB 0.443 32.043 31.700 -0.167 0.000 0.864 149 D N 2.637 123.173 120.400 0.226 0.000 2.249 149 D HA 0.212 4.847 4.640 -0.009 0.000 0.246 149 D C 0.241 176.597 176.300 0.093 0.000 1.114 149 D CA -0.118 54.023 54.000 0.235 0.000 0.854 149 D CB 0.353 41.312 40.800 0.264 0.000 1.132 149 D HN 0.109 nan 8.370 nan 0.000 0.461 150 I N 1.958 122.523 120.570 -0.008 0.000 2.575 150 I HA 0.033 4.198 4.170 -0.009 0.000 0.285 150 I C 0.587 176.478 176.117 -0.375 0.000 1.085 150 I CA -0.285 60.849 61.300 -0.276 0.000 1.403 150 I CB 0.714 38.444 38.000 -0.449 0.000 1.409 150 I HN 0.379 nan 8.210 nan 0.000 0.557 151 D N 5.469 125.638 120.400 -0.384 0.000 2.453 151 D HA 0.044 4.679 4.640 -0.009 0.000 0.223 151 D C 1.044 177.132 176.300 -0.353 0.000 1.183 151 D CA -0.081 53.751 54.000 -0.281 0.000 0.933 151 D CB 0.182 40.831 40.800 -0.252 0.000 1.038 151 D HN 0.307 nan 8.370 nan 0.000 0.513 152 H N 3.088 122.096 119.070 -0.102 0.000 2.567 152 H HA -0.001 4.550 4.556 -0.009 0.000 0.276 152 H C 1.342 176.613 175.328 -0.095 0.000 1.016 152 H CA 0.475 56.475 56.048 -0.080 0.000 1.186 152 H CB 0.532 30.280 29.762 -0.023 0.000 1.351 152 H HN 0.494 nan 8.280 nan 0.000 0.605 153 L N 0.031 121.234 121.223 -0.033 0.000 2.509 153 L HA 0.003 4.338 4.340 -0.009 0.000 0.222 153 L C 1.228 178.042 176.870 -0.094 0.000 1.123 153 L CA -0.012 54.799 54.840 -0.050 0.000 0.856 153 L CB 0.007 42.043 42.059 -0.039 0.000 0.985 153 L HN 0.123 nan 8.230 nan 0.000 0.456 154 N N 1.064 119.668 118.700 -0.159 0.000 2.475 154 N HA -0.111 4.623 4.740 -0.009 0.000 0.267 154 N C 0.564 175.987 175.510 -0.145 0.000 1.169 154 N CA 0.309 53.250 53.050 -0.182 0.000 0.947 154 N CB 1.539 39.841 38.487 -0.310 0.000 1.061 154 N HN 0.091 nan 8.380 nan 0.000 0.466 155 D N 3.966 124.313 120.400 -0.090 0.000 2.126 155 D HA -0.207 4.428 4.640 -0.009 0.000 0.190 155 D C 1.539 177.808 176.300 -0.052 0.000 1.001 155 D CA 1.834 55.800 54.000 -0.058 0.000 0.841 155 D CB 0.280 41.062 40.800 -0.030 0.000 0.949 155 D HN 0.610 nan 8.370 nan 0.000 0.446 156 R N -0.324 120.134 120.500 -0.070 0.000 2.120 156 R HA -0.054 4.281 4.340 -0.009 0.000 0.234 156 R C 2.468 178.728 176.300 -0.068 0.000 1.123 156 R CA 0.928 57.003 56.100 -0.041 0.000 0.975 156 R CB -0.307 29.967 30.300 -0.043 0.000 0.866 156 R HN 0.174 nan 8.270 nan 0.000 0.446 157 V N 1.353 121.108 119.914 -0.264 0.000 2.261 157 V HA -0.278 3.837 4.120 -0.009 0.000 0.246 157 V C 2.310 178.439 176.094 0.059 0.000 1.047 157 V CA 1.811 63.903 62.300 -0.346 0.000 1.015 157 V CB -0.509 30.950 31.823 -0.607 0.000 0.642 157 V HN 0.344 nan 8.190 nan 0.000 0.446 158 Q N -0.637 119.196 119.800 0.055 0.000 2.096 158 Q HA -0.251 4.084 4.340 -0.009 0.000 0.204 158 Q C 2.497 178.593 176.000 0.161 0.000 0.982 158 Q CA 1.893 57.770 55.803 0.124 0.000 0.850 158 Q CB -0.226 28.465 28.738 -0.078 0.000 0.901 158 Q HN 0.504 nan 8.270 nan 0.000 0.422 159 R N 0.718 121.283 120.500 0.109 0.000 2.073 159 R HA -0.108 4.226 4.340 -0.009 0.000 0.229 159 R C 1.626 178.044 176.300 0.197 0.000 1.120 159 R CA 1.177 57.353 56.100 0.127 0.000 0.967 159 R CB 0.168 30.521 30.300 0.087 0.000 0.862 159 R HN 0.259 nan 8.270 nan 0.000 0.436 160 E N 0.184 120.528 120.200 0.240 0.000 2.285 160 E HA -0.109 4.236 4.350 -0.009 0.000 0.194 160 E C 1.934 178.740 176.600 0.343 0.000 0.997 160 E CA 0.633 57.218 56.400 0.308 0.000 0.845 160 E CB 0.167 30.111 29.700 0.405 0.000 0.782 160 E HN 0.370 nan 8.360 nan 0.000 0.491 161 L N 0.712 122.153 121.223 0.363 0.000 2.162 161 L HA -0.089 4.245 4.340 -0.009 0.000 0.205 161 L C 2.344 179.409 176.870 0.326 0.000 1.086 161 L CA 0.775 55.812 54.840 0.327 0.000 0.778 161 L CB -0.156 42.033 42.059 0.217 0.000 0.928 161 L HN -0.001 nan 8.230 nan 0.000 0.446 162 K N 0.093 120.700 120.400 0.344 0.000 2.103 162 K HA -0.256 4.059 4.320 -0.009 0.000 0.207 162 K C 1.898 178.641 176.600 0.238 0.000 1.048 162 K CA 1.525 57.978 56.287 0.278 0.000 0.930 162 K CB -0.045 32.593 32.500 0.230 0.000 0.716 162 K HN 0.358 nan 8.250 nan 0.000 0.444 163 E N 0.175 120.532 120.200 0.262 0.000 2.015 163 E HA -0.223 4.122 4.350 -0.009 0.000 0.191 163 E C 1.890 178.690 176.600 0.333 0.000 0.991 163 E CA 1.167 57.732 56.400 0.275 0.000 0.802 163 E CB -0.254 29.608 29.700 0.270 0.000 0.759 163 E HN 0.351 nan 8.360 nan 0.000 0.447 164 W N 1.609 122.985 121.300 0.126 0.000 2.302 164 W HA -0.264 4.393 4.660 -0.005 0.000 0.320 164 W C 1.859 178.434 176.519 0.094 0.000 1.241 164 W CA 2.068 59.397 57.345 -0.026 0.000 1.264 164 W CB -0.659 28.637 29.460 -0.273 0.000 1.154 164 W HN 0.129 nan 8.180 nan 0.000 0.483 165 L N 0.060 121.204 121.223 -0.132 0.000 1.989 165 L HA -0.300 4.035 4.340 -0.009 0.000 0.211 165 L C 2.691 179.569 176.870 0.013 0.000 1.071 165 L CA 1.782 56.374 54.840 -0.414 0.000 0.749 165 L CB -1.248 40.591 42.059 -0.367 0.000 0.890 165 L HN 0.070 nan 8.230 nan 0.000 0.431 166 L N -1.658 119.668 121.223 0.172 0.000 2.079 166 L HA -0.263 4.072 4.340 -0.009 0.000 0.210 166 L C 2.457 179.465 176.870 0.231 0.000 1.081 166 L CA 1.518 56.497 54.840 0.232 0.000 0.752 166 L CB -0.644 41.545 42.059 0.217 0.000 0.896 166 L HN 0.445 nan 8.230 nan 0.000 0.433 167 W N 0.951 122.278 121.300 0.045 0.000 2.358 167 W HA -0.199 4.457 4.660 -0.006 0.000 0.303 167 W C 2.248 178.779 176.519 0.020 0.000 1.208 167 W CA 1.386 58.768 57.345 0.062 0.000 1.274 167 W CB -0.270 29.276 29.460 0.142 0.000 1.138 167 W HN -0.039 nan 8.180 nan 0.000 0.515 168 L N 0.696 121.846 121.223 -0.122 0.000 2.042 168 L HA -0.279 4.056 4.340 -0.009 0.000 0.210 168 L C 2.514 179.379 176.870 -0.009 0.000 1.076 168 L CA 1.892 56.612 54.840 -0.199 0.000 0.749 168 L CB -0.916 41.072 42.059 -0.118 0.000 0.893 168 L HN 0.003 nan 8.230 nan 0.000 0.432 169 K N -0.125 120.337 120.400 0.104 0.000 2.001 169 K HA -0.124 4.190 4.320 -0.009 0.000 0.208 169 K C 2.409 178.985 176.600 -0.040 0.000 1.048 169 K CA 1.720 58.042 56.287 0.057 0.000 0.932 169 K CB -0.239 32.304 32.500 0.072 0.000 0.715 169 K HN 0.365 nan 8.250 nan 0.000 0.437 170 S N 1.239 116.916 115.700 -0.038 0.000 2.355 170 S HA -0.182 4.283 4.470 -0.009 0.000 0.222 170 S C 1.947 176.468 174.600 -0.132 0.000 1.031 170 S CA 1.516 59.688 58.200 -0.047 0.000 0.993 170 S CB -0.303 62.920 63.200 0.037 0.000 0.859 170 S HN 0.228 nan 8.310 nan 0.000 0.453 171 D N 1.036 121.252 120.400 -0.307 0.000 2.183 171 D HA 0.084 4.719 4.640 -0.009 0.000 0.205 171 D C 1.863 177.925 176.300 -0.397 0.000 0.962 171 D CA 0.733 54.502 54.000 -0.385 0.000 0.849 171 D CB -0.029 40.342 40.800 -0.715 0.000 0.978 171 D HN 0.452 nan 8.370 nan 0.000 0.488 172 L N -1.002 119.938 121.223 -0.471 0.000 2.408 172 L HA 0.262 4.597 4.340 -0.009 0.000 0.215 172 L C 1.642 178.264 176.870 -0.414 0.000 1.081 172 L CA 0.655 55.234 54.840 -0.434 0.000 0.840 172 L CB 0.349 42.136 42.059 -0.453 0.000 1.002 172 L HN 0.215 nan 8.230 nan 0.000 0.468 173 G N -0.238 108.394 108.800 -0.280 0.000 2.144 173 G HA2 -0.247 3.708 3.960 -0.009 0.000 0.218 173 G HA3 -0.247 3.708 3.960 -0.009 0.000 0.218 173 G C 0.013 174.841 174.900 -0.119 0.000 0.988 173 G CA -0.638 44.366 45.100 -0.161 0.000 0.659 173 G HN 0.047 nan 8.290 nan 0.000 0.522 174 F N 1.618 121.515 119.950 -0.090 0.000 2.518 174 F HA 0.348 4.871 4.527 -0.007 0.000 0.359 174 F C 1.499 177.176 175.800 -0.204 0.000 1.118 174 F CA 0.232 58.168 58.000 -0.107 0.000 1.287 174 F CB 0.725 39.677 39.000 -0.080 0.000 1.132 174 F HN 0.038 nan 8.300 nan 0.000 0.587 175 D N 1.356 121.778 120.400 0.036 0.000 2.369 175 D HA 0.213 4.848 4.640 -0.009 0.000 0.231 175 D C 0.571 176.635 176.300 -0.394 0.000 0.967 175 D CA 0.755 54.673 54.000 -0.137 0.000 0.905 175 D CB 0.241 41.025 40.800 -0.026 0.000 1.044 175 D HN 0.449 nan 8.370 nan 0.000 0.487 176 A N -0.312 122.278 122.820 -0.382 0.000 2.483 176 A HA 0.634 4.949 4.320 -0.009 0.000 0.286 176 A C -1.747 175.518 177.584 -0.531 0.000 1.207 176 A CA -0.753 50.937 52.037 -0.579 0.000 0.764 176 A CB 0.955 19.824 19.000 -0.219 0.000 1.341 176 A HN 0.142 nan 8.150 nan 0.000 0.428 177 W N -0.435 120.840 121.300 -0.042 0.000 2.799 177 W HA 0.744 5.400 4.660 -0.006 0.000 0.349 177 W C 0.277 176.724 176.519 -0.120 0.000 1.100 177 W CA -0.771 56.522 57.345 -0.088 0.000 1.174 177 W CB 1.334 30.762 29.460 -0.053 0.000 1.427 177 W HN 0.571 nan 8.180 nan 0.000 0.547 178 R N 2.827 123.405 120.500 0.130 0.000 2.435 178 R HA 0.376 4.711 4.340 -0.009 0.000 0.308 178 R C -1.505 174.835 176.300 0.068 0.000 0.975 178 R CA -0.552 55.503 56.100 -0.074 0.000 0.867 178 R CB 0.751 30.788 30.300 -0.439 0.000 1.171 178 R HN 0.747 nan 8.270 nan 0.000 0.470 179 L N 4.322 125.597 121.223 0.087 0.000 2.312 179 L HA 0.188 4.523 4.340 -0.009 0.000 0.287 179 L C 0.447 177.410 176.870 0.155 0.000 1.091 179 L CA -0.502 54.420 54.840 0.136 0.000 0.846 179 L CB 0.529 42.685 42.059 0.163 0.000 1.219 179 L HN 0.521 nan 8.230 nan 0.000 0.439 180 D N 3.047 123.588 120.400 0.235 0.000 2.414 180 D HA -0.043 4.592 4.640 -0.009 0.000 0.242 180 D C 0.493 176.987 176.300 0.324 0.000 1.129 180 D CA -0.030 54.164 54.000 0.324 0.000 0.885 180 D CB 0.423 41.484 40.800 0.434 0.000 1.198 180 D HN 0.313 nan 8.370 nan 0.000 0.437 181 F N 2.561 122.585 119.950 0.123 0.000 2.907 181 F HA -0.326 4.195 4.527 -0.009 0.000 0.244 181 F C 0.924 176.684 175.800 -0.068 0.000 1.007 181 F CA 0.521 58.562 58.000 0.069 0.000 0.872 181 F CB -1.308 37.779 39.000 0.144 0.000 0.767 181 F HN 0.475 nan 8.300 nan 0.000 0.837 182 A N 1.956 124.622 122.820 -0.257 0.000 2.216 182 A HA -0.116 4.199 4.320 -0.009 0.000 0.214 182 A C 2.208 179.420 177.584 -0.620 0.000 1.160 182 A CA 1.150 52.847 52.037 -0.567 0.000 0.725 182 A CB -0.520 18.221 19.000 -0.433 0.000 0.784 182 A HN 0.712 nan 8.150 nan 0.000 0.472 183 R N -0.757 119.385 120.500 -0.597 0.000 2.313 183 R HA 0.087 4.422 4.340 -0.009 0.000 0.199 183 R C 1.631 177.533 176.300 -0.663 0.000 0.958 183 R CA 0.917 56.732 56.100 -0.475 0.000 1.047 183 R CB -0.632 29.480 30.300 -0.315 0.000 0.955 183 R HN 0.231 nan 8.270 nan 0.000 0.481 184 G N 0.913 109.050 108.800 -1.105 0.000 2.443 184 G HA2 -0.134 3.821 3.960 -0.009 0.000 0.219 184 G HA3 -0.134 3.821 3.960 -0.009 0.000 0.219 184 G C 0.157 174.990 174.900 -0.112 0.000 1.131 184 G CA 0.596 45.223 45.100 -0.789 0.000 0.775 184 G HN 0.523 nan 8.290 nan 0.000 0.547 185 Y N -1.130 119.122 120.300 -0.080 0.000 2.615 185 Y HA 0.679 5.224 4.550 -0.009 0.000 0.341 185 Y C 0.108 176.043 175.900 0.058 0.000 1.089 185 Y CA -1.670 56.449 58.100 0.031 0.000 1.049 185 Y CB 0.563 39.044 38.460 0.035 0.000 1.296 185 Y HN 0.017 nan 8.280 nan 0.000 0.470 186 S N 1.172 117.018 115.700 0.244 0.000 2.579 186 S HA 0.182 4.647 4.470 -0.009 0.000 0.275 186 S C -1.815 172.852 174.600 0.113 0.000 1.345 186 S CA -0.775 57.506 58.200 0.135 0.000 1.031 186 S CB 0.917 64.166 63.200 0.082 0.000 0.892 186 S HN 0.691 nan 8.310 nan 0.000 0.529 187 P HA -0.056 nan 4.420 nan 0.000 0.222 187 P C 0.649 177.773 177.300 -0.293 0.000 1.147 187 P CA 1.051 63.879 63.100 -0.452 0.000 0.790 187 P CB 0.011 31.186 31.700 -0.874 0.000 0.780 188 E N -1.047 119.067 120.200 -0.143 0.000 2.208 188 E HA -0.027 4.317 4.350 -0.009 0.000 0.193 188 E C 2.053 178.607 176.600 -0.075 0.000 0.988 188 E CA 0.958 57.292 56.400 -0.110 0.000 0.828 188 E CB -0.545 29.112 29.700 -0.071 0.000 0.763 188 E HN 0.140 nan 8.360 nan 0.000 0.478 189 M N -0.375 119.230 119.600 0.008 0.000 2.334 189 M HA 0.150 4.624 4.480 -0.009 0.000 0.266 189 M C 2.122 178.444 176.300 0.037 0.000 1.082 189 M CA 0.879 56.179 55.300 -0.001 0.000 1.141 189 M CB -0.632 32.029 32.600 0.103 0.000 1.380 189 M HN 0.172 nan 8.290 nan 0.000 0.440 190 A N 0.170 123.125 122.820 0.225 0.000 1.929 190 A HA -0.160 4.155 4.320 -0.009 0.000 0.216 190 A C 2.280 179.938 177.584 0.123 0.000 1.176 190 A CA 1.626 53.877 52.037 0.356 0.000 0.628 190 A CB -0.554 18.721 19.000 0.459 0.000 0.816 190 A HN 0.464 nan 8.150 nan 0.000 0.444 191 K N 0.008 120.378 120.400 -0.049 0.000 2.063 191 K HA -0.139 4.176 4.320 -0.009 0.000 0.208 191 K C 1.782 178.338 176.600 -0.073 0.000 1.048 191 K CA 1.785 58.022 56.287 -0.084 0.000 0.928 191 K CB -0.321 32.097 32.500 -0.136 0.000 0.713 191 K HN 0.226 nan 8.250 nan 0.000 0.442 192 V N 0.744 120.558 119.914 -0.167 0.000 2.287 192 V HA -0.265 3.850 4.120 -0.009 0.000 0.248 192 V C 2.063 178.012 176.094 -0.243 0.000 1.053 192 V CA 1.831 63.968 62.300 -0.271 0.000 1.027 192 V CB -0.648 30.880 31.823 -0.492 0.000 0.646 192 V HN 0.313 nan 8.190 nan 0.000 0.447 193 Y N -0.537 119.761 120.300 -0.003 0.000 2.220 193 Y HA -0.038 4.507 4.550 -0.009 0.000 0.291 193 Y C 2.257 178.204 175.900 0.079 0.000 1.129 193 Y CA 1.046 59.149 58.100 0.005 0.000 1.161 193 Y CB -0.553 37.868 38.460 -0.064 0.000 0.997 193 Y HN 0.151 nan 8.280 nan 0.000 0.522 194 I N -0.199 120.517 120.570 0.242 0.000 2.202 194 I HA -0.282 3.883 4.170 -0.009 0.000 0.242 194 I C 1.794 178.015 176.117 0.173 0.000 1.091 194 I CA 1.522 62.972 61.300 0.250 0.000 1.368 194 I CB -0.317 37.798 38.000 0.191 0.000 1.058 194 I HN 0.153 nan 8.210 nan 0.000 0.410 195 D N 0.920 121.376 120.400 0.093 0.000 2.144 195 D HA -0.111 4.524 4.640 -0.009 0.000 0.200 195 D C 2.134 178.480 176.300 0.077 0.000 0.978 195 D CA 1.488 55.524 54.000 0.060 0.000 0.833 195 D CB -0.451 40.357 40.800 0.014 0.000 0.961 195 D HN 0.376 nan 8.370 nan 0.000 0.470 196 G N -0.209 108.641 108.800 0.084 0.000 2.776 196 G HA2 -0.113 3.841 3.960 -0.009 0.000 0.209 196 G HA3 -0.113 3.841 3.960 -0.009 0.000 0.209 196 G C 1.285 176.277 174.900 0.154 0.000 1.145 196 G CA 1.436 46.595 45.100 0.098 0.000 0.791 196 G HN 0.412 nan 8.290 nan 0.000 0.530 197 T N -3.107 111.572 114.554 0.208 0.000 3.087 197 T HA 0.202 4.547 4.350 -0.009 0.000 0.283 197 T C 0.983 175.806 174.700 0.204 0.000 0.956 197 T CA 0.886 63.146 62.100 0.267 0.000 0.894 197 T CB -0.312 68.841 68.868 0.474 0.000 1.160 197 T HN 0.937 nan 8.240 nan 0.000 0.532 198 S N 2.481 118.272 115.700 0.151 0.000 3.254 198 S HA -0.093 4.372 4.470 -0.009 0.000 0.327 198 S C -2.124 172.482 174.600 0.010 0.000 0.892 198 S CA 0.007 58.253 58.200 0.076 0.000 1.357 198 S CB -1.724 61.505 63.200 0.048 0.000 1.022 198 S HN 0.679 nan 8.310 nan 0.000 0.524 199 P HA 0.430 nan 4.420 nan 0.000 0.283 199 P C 1.149 178.359 177.300 -0.150 0.000 1.271 199 P CA -0.395 62.563 63.100 -0.236 0.000 0.841 199 P CB 1.423 32.806 31.700 -0.529 0.000 1.122 200 S N 1.298 116.903 115.700 -0.159 0.000 2.383 200 S HA -0.080 4.384 4.470 -0.009 0.000 0.229 200 S C 1.029 175.581 174.600 -0.080 0.000 1.030 200 S CA 1.155 59.312 58.200 -0.071 0.000 1.002 200 S CB -1.072 62.127 63.200 -0.002 0.000 0.829 200 S HN 0.584 nan 8.310 nan 0.000 0.467 201 L N -3.754 117.390 121.223 -0.132 0.000 2.838 201 L HA 0.909 5.244 4.340 -0.009 0.000 0.266 201 L C -1.341 175.463 176.870 -0.109 0.000 1.040 201 L CA -0.976 53.785 54.840 -0.132 0.000 0.906 201 L CB 1.323 43.258 42.059 -0.206 0.000 1.501 201 L HN 0.102 nan 8.230 nan 0.000 0.407 202 A N 0.950 123.737 122.820 -0.055 0.000 2.741 202 A HA 0.619 4.933 4.320 -0.009 0.000 0.298 202 A C -1.278 176.284 177.584 -0.037 0.000 1.153 202 A CA -0.145 51.922 52.037 0.050 0.000 0.816 202 A CB 0.968 20.100 19.000 0.219 0.000 1.396 202 A HN 1.423 nan 8.150 nan 0.000 0.407 203 V N 2.943 122.744 119.914 -0.189 0.000 2.406 203 V HA 0.702 4.817 4.120 -0.009 0.000 0.272 203 V C 0.477 176.386 176.094 -0.309 0.000 1.043 203 V CA 0.314 62.374 62.300 -0.400 0.000 0.915 203 V CB 0.966 32.323 31.823 -0.776 0.000 0.988 203 V HN 1.413 nan 8.190 nan 0.000 0.466 204 A N 5.339 127.954 122.820 -0.341 0.000 2.290 204 A HA 0.503 4.818 4.320 -0.009 0.000 0.310 204 A C 0.187 177.692 177.584 -0.133 0.000 1.202 204 A CA -0.578 51.273 52.037 -0.310 0.000 0.837 204 A CB 0.629 19.166 19.000 -0.772 0.000 1.139 204 A HN 0.922 nan 8.150 nan 0.000 0.509 205 E N 2.944 123.203 120.200 0.100 0.000 1.865 205 E HA 0.325 4.670 4.350 -0.009 0.000 0.269 205 E C -1.279 175.374 176.600 0.089 0.000 1.177 205 E CA -0.127 56.459 56.400 0.310 0.000 0.932 205 E CB 0.225 30.096 29.700 0.285 0.000 1.066 205 E HN 0.325 nan 8.360 nan 0.000 0.405 206 V N 6.615 126.539 119.914 0.018 0.000 2.277 206 V HA 0.141 4.256 4.120 -0.009 0.000 0.269 206 V C -0.702 175.382 176.094 -0.016 0.000 1.036 206 V CA -0.733 61.476 62.300 -0.151 0.000 0.821 206 V CB 0.054 31.646 31.823 -0.385 0.000 1.052 206 V HN 0.583 nan 8.190 nan 0.000 0.462 207 W N 5.603 126.692 121.300 -0.353 0.000 2.299 207 W HA 0.568 5.223 4.660 -0.009 0.000 0.319 207 W C -0.607 175.721 176.519 -0.319 0.000 1.008 207 W CA -1.274 55.696 57.345 -0.626 0.000 1.384 207 W CB 0.930 29.767 29.460 -1.038 0.000 1.220 207 W HN 0.479 nan 8.180 nan 0.000 0.402 208 D N 3.128 123.614 120.400 0.144 0.000 2.272 208 D HA 0.182 4.817 4.640 -0.009 0.000 0.247 208 D C -0.396 176.002 176.300 0.164 0.000 0.990 208 D CA -0.651 53.367 54.000 0.030 0.000 0.931 208 D CB 1.395 42.186 40.800 -0.014 0.000 1.195 208 D HN 0.284 nan 8.370 nan 0.000 0.477 209 N N 0.098 118.800 118.700 0.004 0.000 2.479 209 N HA 0.106 4.841 4.740 -0.009 0.000 0.257 209 N C 0.152 175.757 175.510 0.159 0.000 1.232 209 N CA 0.009 53.055 53.050 -0.007 0.000 0.920 209 N CB 0.842 39.265 38.487 -0.106 0.000 1.105 209 N HN 0.181 nan 8.380 nan 0.000 0.444 210 M N 1.503 121.144 119.600 0.069 0.000 2.288 210 M HA 0.268 4.743 4.480 -0.009 0.000 0.334 210 M C 0.093 176.418 176.300 0.043 0.000 1.150 210 M CA -0.697 54.628 55.300 0.041 0.000 1.118 210 M CB 1.127 33.717 32.600 -0.017 0.000 1.501 210 M HN 0.504 nan 8.290 nan 0.000 0.462 211 A N 2.262 125.114 122.820 0.053 0.000 2.444 211 A HA 0.422 4.737 4.320 -0.009 0.000 0.273 211 A C 0.298 177.903 177.584 0.036 0.000 1.136 211 A CA -0.255 51.810 52.037 0.047 0.000 0.799 211 A CB -0.446 18.590 19.000 0.060 0.000 1.081 211 A HN 0.847 nan 8.150 nan 0.000 0.509 212 T N 0.428 114.999 114.554 0.028 0.000 2.927 212 T HA 0.819 5.163 4.350 -0.009 0.000 0.286 212 T C 0.401 175.121 174.700 0.033 0.000 1.040 212 T CA -0.119 61.999 62.100 0.031 0.000 1.010 212 T CB 1.714 70.593 68.868 0.018 0.000 1.177 212 T HN 1.014 nan 8.240 nan 0.000 0.546 213 G N -1.013 107.809 108.800 0.037 0.000 2.887 213 G HA2 0.538 4.492 3.960 -0.009 0.000 0.277 213 G HA3 0.538 4.492 3.960 -0.009 0.000 0.277 213 G C 1.013 175.928 174.900 0.025 0.000 1.346 213 G CA -0.433 44.688 45.100 0.036 0.000 1.058 213 G HN 1.024 nan 8.290 nan 0.000 0.535 214 G N 0.026 108.840 108.800 0.023 0.000 2.442 214 G HA2 -0.192 3.763 3.960 -0.009 0.000 0.219 214 G HA3 -0.192 3.763 3.960 -0.009 0.000 0.219 214 G C 1.249 176.158 174.900 0.015 0.000 1.141 214 G CA 1.678 46.787 45.100 0.016 0.000 0.763 214 G HN 0.674 nan 8.290 nan 0.000 0.554 215 D N -0.138 120.275 120.400 0.022 0.000 2.269 215 D HA 0.107 4.742 4.640 -0.009 0.000 0.208 215 D C 1.732 178.044 176.300 0.020 0.000 0.963 215 D CA 1.133 55.146 54.000 0.021 0.000 0.864 215 D CB -0.472 40.345 40.800 0.029 0.000 0.936 215 D HN 0.638 nan 8.370 nan 0.000 0.505 216 G N 0.468 109.281 108.800 0.022 0.000 2.138 216 G HA2 -0.210 3.744 3.960 -0.009 0.000 0.193 216 G HA3 -0.210 3.744 3.960 -0.009 0.000 0.193 216 G C -0.030 174.889 174.900 0.032 0.000 0.998 216 G CA -0.135 44.977 45.100 0.020 0.000 0.668 216 G HN 0.415 nan 8.290 nan 0.000 0.516 217 K N 1.076 121.498 120.400 0.038 0.000 2.166 217 K HA 0.593 4.908 4.320 -0.009 0.000 0.245 217 K C -2.341 174.287 176.600 0.046 0.000 0.967 217 K CA -2.029 54.282 56.287 0.040 0.000 0.863 217 K CB 2.185 34.707 32.500 0.036 0.000 1.107 217 K HN 0.061 nan 8.250 nan 0.000 0.436 218 P HA 0.003 nan 4.420 nan 0.000 0.271 218 P C -0.997 176.329 177.300 0.044 0.000 1.218 218 P CA -0.287 62.833 63.100 0.034 0.000 0.780 218 P CB 0.534 32.240 31.700 0.010 0.000 0.901 219 N N 1.057 119.790 118.700 0.056 0.000 2.399 219 N HA -0.032 4.703 4.740 -0.009 0.000 0.250 219 N C 1.036 176.616 175.510 0.117 0.000 1.272 219 N CA -0.192 52.922 53.050 0.106 0.000 0.928 219 N CB -0.047 38.499 38.487 0.098 0.000 1.158 219 N HN 0.521 nan 8.380 nan 0.000 0.463 220 Y N 0.546 120.901 120.300 0.093 0.000 2.145 220 Y HA -0.132 4.413 4.550 -0.008 0.000 0.286 220 Y C 0.606 176.537 175.900 0.053 0.000 1.145 220 Y CA 1.263 59.427 58.100 0.106 0.000 1.148 220 Y CB 0.003 38.605 38.460 0.238 0.000 0.981 220 Y HN 0.462 nan 8.280 nan 0.000 0.507 221 D N 0.838 121.226 120.400 -0.019 0.000 2.317 221 D HA 0.053 4.688 4.640 -0.009 0.000 0.252 221 D C -0.453 175.797 176.300 -0.083 0.000 1.174 221 D CA 0.144 54.075 54.000 -0.115 0.000 0.866 221 D CB 0.920 41.766 40.800 0.077 0.000 1.127 221 D HN 0.386 nan 8.370 nan 0.000 0.467 222 Q N 2.920 122.632 119.800 -0.146 0.000 2.129 222 Q HA 0.091 4.426 4.340 -0.009 0.000 0.274 222 Q C -0.024 175.934 176.000 -0.071 0.000 0.854 222 Q CA -0.272 55.482 55.803 -0.081 0.000 1.123 222 Q CB 0.873 29.527 28.738 -0.140 0.000 1.226 222 Q HN 0.471 nan 8.270 nan 0.000 0.454 223 D N 0.950 121.321 120.400 -0.050 0.000 2.144 223 D HA -0.095 4.540 4.640 -0.009 0.000 0.199 223 D C 1.705 178.080 176.300 0.124 0.000 0.984 223 D CA 1.398 55.393 54.000 -0.007 0.000 0.834 223 D CB 0.339 41.286 40.800 0.246 0.000 0.955 223 D HN 0.342 nan 8.370 nan 0.000 0.465 224 A N -0.080 122.822 122.820 0.136 0.000 1.929 224 A HA -0.198 4.117 4.320 -0.009 0.000 0.216 224 A C 2.058 179.716 177.584 0.124 0.000 1.176 224 A CA 1.328 53.452 52.037 0.144 0.000 0.628 224 A CB -0.739 18.333 19.000 0.121 0.000 0.816 224 A HN 0.355 nan 8.150 nan 0.000 0.444 225 H N 1.101 120.199 119.070 0.046 0.000 2.353 225 H HA -0.123 4.428 4.556 -0.009 0.000 0.300 225 H C 2.182 177.541 175.328 0.050 0.000 1.090 225 H CA 1.904 57.983 56.048 0.053 0.000 1.327 225 H CB 0.010 29.800 29.762 0.047 0.000 1.383 225 H HN 0.648 nan 8.280 nan 0.000 0.508 226 R N 0.308 120.851 120.500 0.072 0.000 2.200 226 R HA -0.005 4.330 4.340 -0.009 0.000 0.208 226 R C 2.301 178.665 176.300 0.106 0.000 1.033 226 R CA 0.851 56.952 56.100 0.002 0.000 1.000 226 R CB -0.381 29.780 30.300 -0.232 0.000 0.906 226 R HN 0.302 nan 8.270 nan 0.000 0.462 227 Q N 1.498 121.419 119.800 0.201 0.000 2.167 227 Q HA -0.099 4.236 4.340 -0.009 0.000 0.202 227 Q C 1.223 177.361 176.000 0.229 0.000 0.970 227 Q CA 1.602 57.621 55.803 0.359 0.000 0.855 227 Q CB -0.023 28.933 28.738 0.363 0.000 0.911 227 Q HN 0.594 nan 8.270 nan 0.000 0.438 228 N N -0.332 118.444 118.700 0.128 0.000 2.188 228 N HA -0.108 4.627 4.740 -0.009 0.000 0.184 228 N C 1.770 177.359 175.510 0.132 0.000 1.018 228 N CA 0.863 53.972 53.050 0.097 0.000 0.858 228 N CB 0.048 38.539 38.487 0.008 0.000 0.989 228 N HN 0.225 nan 8.380 nan 0.000 0.426 229 L N 0.379 121.659 121.223 0.095 0.000 2.056 229 L HA -0.089 4.246 4.340 -0.009 0.000 0.207 229 L C 2.170 179.181 176.870 0.236 0.000 1.078 229 L CA 0.731 55.644 54.840 0.122 0.000 0.749 229 L CB -0.482 41.621 42.059 0.074 0.000 0.901 229 L HN 0.050 nan 8.230 nan 0.000 0.433 230 V N 0.352 120.438 119.914 0.288 0.000 2.427 230 V HA -0.275 3.839 4.120 -0.009 0.000 0.248 230 V C 2.316 178.639 176.094 0.383 0.000 1.051 230 V CA 1.985 64.533 62.300 0.413 0.000 1.048 230 V CB -0.795 31.349 31.823 0.535 0.000 0.666 230 V HN 0.588 nan 8.190 nan 0.000 0.456 231 N N -1.097 117.781 118.700 0.297 0.000 2.244 231 N HA -0.226 4.509 4.740 -0.009 0.000 0.183 231 N C 1.860 177.498 175.510 0.212 0.000 1.016 231 N CA 1.504 54.691 53.050 0.228 0.000 0.866 231 N CB -0.110 38.481 38.487 0.173 0.000 0.980 231 N HN 0.668 nan 8.380 nan 0.000 0.430 232 W N 1.694 123.031 121.300 0.061 0.000 2.355 232 W HA -0.134 4.520 4.660 -0.010 0.000 0.309 232 W C 2.135 178.660 176.519 0.010 0.000 1.206 232 W CA 1.218 58.575 57.345 0.020 0.000 1.284 232 W CB -0.432 29.025 29.460 -0.006 0.000 1.145 232 W HN -0.181 nan 8.180 nan 0.000 0.502 233 V N 0.727 120.848 119.914 0.345 0.000 2.343 233 V HA -0.328 3.787 4.120 -0.009 0.000 0.247 233 V C 2.139 178.236 176.094 0.004 0.000 1.051 233 V CA 2.352 64.711 62.300 0.099 0.000 1.036 233 V CB -0.972 30.772 31.823 -0.131 0.000 0.654 233 V HN 0.185 nan 8.190 nan 0.000 0.451 234 D N 0.083 120.579 120.400 0.161 0.000 2.097 234 D HA -0.159 4.476 4.640 -0.009 0.000 0.195 234 D C 2.262 178.571 176.300 0.015 0.000 0.989 234 D CA 1.295 55.401 54.000 0.178 0.000 0.827 234 D CB -0.031 40.898 40.800 0.216 0.000 0.966 234 D HN 0.445 nan 8.370 nan 0.000 0.456 235 K N 0.500 120.860 120.400 -0.067 0.000 2.148 235 K HA -0.060 4.255 4.320 -0.009 0.000 0.204 235 K C 2.041 178.492 176.600 -0.248 0.000 1.050 235 K CA 0.247 56.448 56.287 -0.143 0.000 0.942 235 K CB -0.032 32.369 32.500 -0.165 0.000 0.724 235 K HN 0.002 nan 8.250 nan 0.000 0.446 236 V N 0.141 119.809 119.914 -0.410 0.000 2.970 236 V HA -0.066 4.049 4.120 -0.009 0.000 0.260 236 V C 1.231 177.189 176.094 -0.226 0.000 1.100 236 V CA 1.944 63.959 62.300 -0.476 0.000 1.122 236 V CB 0.301 31.607 31.823 -0.861 0.000 0.721 236 V HN 0.666 nan 8.190 nan 0.000 0.483 237 G N -3.024 105.698 108.800 -0.129 0.000 2.559 237 G HA2 0.162 4.117 3.960 -0.009 0.000 0.202 237 G HA3 0.162 4.117 3.960 -0.009 0.000 0.202 237 G C 0.958 175.874 174.900 0.026 0.000 0.992 237 G CA 0.377 45.450 45.100 -0.046 0.000 0.764 237 G HN 1.401 nan 8.290 nan 0.000 0.525 238 G N 0.638 109.472 108.800 0.057 0.000 2.596 238 G HA2 0.049 4.004 3.960 -0.009 0.000 0.304 238 G HA3 0.049 4.004 3.960 -0.009 0.000 0.304 238 G C 1.558 176.563 174.900 0.176 0.000 1.189 238 G CA 2.559 47.796 45.100 0.228 0.000 0.986 238 G HN 1.836 nan 8.290 nan 0.000 0.548 239 A N -0.205 122.780 122.820 0.274 0.000 2.072 239 A HA 0.569 4.884 4.320 -0.009 0.000 0.216 239 A C 2.773 180.418 177.584 0.101 0.000 1.156 239 A CA 2.343 54.507 52.037 0.212 0.000 0.701 239 A CB -0.611 18.532 19.000 0.238 0.000 0.816 239 A HN 2.119 nan 8.150 nan 0.000 0.458 240 A N -0.979 121.888 122.820 0.077 0.000 2.066 240 A HA 0.240 4.555 4.320 -0.009 0.000 0.218 240 A C 1.424 179.023 177.584 0.025 0.000 1.157 240 A CA 0.952 53.015 52.037 0.044 0.000 0.670 240 A CB -0.262 18.758 19.000 0.033 0.000 0.804 240 A HN 0.345 nan 8.150 nan 0.000 0.453 241 S N -1.673 114.036 115.700 0.015 0.000 2.578 241 S HA 0.546 5.010 4.470 -0.009 0.000 0.283 241 S C 1.063 175.659 174.600 -0.006 0.000 1.195 241 S CA -0.031 58.168 58.200 -0.001 0.000 1.050 241 S CB 1.494 64.678 63.200 -0.028 0.000 1.012 241 S HN 0.570 nan 8.310 nan 0.000 0.511 242 A N 2.857 125.681 122.820 0.006 0.000 2.235 242 A HA 0.317 4.632 4.320 -0.009 0.000 0.208 242 A C 1.140 178.722 177.584 -0.003 0.000 1.172 242 A CA 0.433 52.466 52.037 -0.006 0.000 0.786 242 A CB -0.876 18.125 19.000 0.002 0.000 0.804 242 A HN 0.835 nan 8.150 nan 0.000 0.479 243 G N -0.601 108.218 108.800 0.033 0.000 2.491 243 G HA2 0.445 4.400 3.960 -0.009 0.000 0.238 243 G HA3 0.445 4.400 3.960 -0.009 0.000 0.238 243 G C -0.224 174.697 174.900 0.036 0.000 1.277 243 G CA 0.041 45.213 45.100 0.120 0.000 0.851 243 G HN 0.317 nan 8.290 nan 0.000 0.573 244 M N -0.326 119.289 119.600 0.026 0.000 2.924 244 M HA 0.542 5.017 4.480 -0.009 0.000 0.271 244 M C -0.830 175.331 176.300 -0.232 0.000 1.280 244 M CA -0.965 54.242 55.300 -0.154 0.000 0.813 244 M CB 2.418 34.866 32.600 -0.254 0.000 1.658 244 M HN 0.597 nan 8.290 nan 0.000 0.467 245 V N -1.756 117.974 119.914 -0.308 0.000 3.012 245 V HA 0.619 4.734 4.120 -0.009 0.000 0.307 245 V C -1.304 174.598 176.094 -0.320 0.000 1.166 245 V CA -0.913 61.184 62.300 -0.338 0.000 0.974 245 V CB 1.782 33.476 31.823 -0.215 0.000 1.040 245 V HN 0.661 nan 8.190 nan 0.000 0.428 246 F N 1.782 121.632 119.950 -0.167 0.000 2.538 246 F HA 0.291 4.813 4.527 -0.009 0.000 0.371 246 F C 1.166 176.928 175.800 -0.062 0.000 1.087 246 F CA 0.340 58.211 58.000 -0.215 0.000 1.250 246 F CB 0.395 39.050 39.000 -0.574 0.000 1.110 246 F HN 0.677 nan 8.300 nan 0.000 0.570 247 D N 4.263 124.758 120.400 0.159 0.000 2.498 247 D HA 0.006 4.640 4.640 -0.009 0.000 0.229 247 D C 0.806 177.097 176.300 -0.014 0.000 1.188 247 D CA 0.303 54.345 54.000 0.071 0.000 1.028 247 D CB -0.219 40.572 40.800 -0.016 0.000 1.087 247 D HN 0.359 nan 8.370 nan 0.000 0.510 248 F N 0.487 120.555 119.950 0.195 0.000 2.456 248 F HA -0.089 4.433 4.527 -0.009 0.000 0.298 248 F C 2.454 178.264 175.800 0.017 0.000 1.104 248 F CA 0.614 58.682 58.000 0.114 0.000 1.435 248 F CB -0.022 39.103 39.000 0.210 0.000 1.078 248 F HN 0.219 nan 8.300 nan 0.000 0.546 249 T N -1.306 113.398 114.554 0.250 0.000 2.674 249 T HA -0.171 4.173 4.350 -0.009 0.000 0.265 249 T C 2.048 176.644 174.700 -0.174 0.000 1.039 249 T CA 2.046 64.155 62.100 0.015 0.000 1.150 249 T CB -0.693 68.236 68.868 0.101 0.000 0.864 249 T HN 0.186 nan 8.240 nan 0.000 0.427 250 T N 1.825 116.265 114.554 -0.190 0.000 2.746 250 T HA -0.088 4.257 4.350 -0.009 0.000 0.267 250 T C 2.035 176.466 174.700 -0.448 0.000 1.039 250 T CA 1.476 63.401 62.100 -0.292 0.000 1.142 250 T CB -0.236 68.507 68.868 -0.208 0.000 0.866 250 T HN 0.303 nan 8.240 nan 0.000 0.444 251 K N 1.648 121.699 120.400 -0.582 0.000 2.009 251 K HA -0.037 4.278 4.320 -0.009 0.000 0.210 251 K C 2.387 178.514 176.600 -0.788 0.000 1.049 251 K CA 2.034 57.825 56.287 -0.827 0.000 0.929 251 K CB -1.177 30.603 32.500 -1.200 0.000 0.714 251 K HN 0.278 nan 8.250 nan 0.000 0.440 252 G N 0.855 109.243 108.800 -0.685 0.000 2.446 252 G HA2 -0.208 3.747 3.960 -0.009 0.000 0.217 252 G HA3 -0.208 3.747 3.960 -0.009 0.000 0.217 252 G C 1.674 176.318 174.900 -0.427 0.000 1.168 252 G CA 1.268 45.993 45.100 -0.625 0.000 0.771 252 G HN 0.360 nan 8.290 nan 0.000 0.551 253 I N -0.069 120.275 120.570 -0.377 0.000 2.163 253 I HA -0.103 4.062 4.170 -0.009 0.000 0.240 253 I C 2.563 178.411 176.117 -0.448 0.000 1.081 253 I CA 0.542 61.621 61.300 -0.368 0.000 1.353 253 I CB -0.324 37.461 38.000 -0.359 0.000 1.054 253 I HN 0.133 nan 8.210 nan 0.000 0.407 254 L N 1.347 122.270 121.223 -0.500 0.000 2.081 254 L HA -0.251 4.084 4.340 -0.009 0.000 0.212 254 L C 2.019 178.562 176.870 -0.546 0.000 1.080 254 L CA 1.910 56.440 54.840 -0.517 0.000 0.754 254 L CB -1.145 40.631 42.059 -0.472 0.000 0.893 254 L HN 0.201 nan 8.230 nan 0.000 0.433 255 N N -0.692 117.651 118.700 -0.596 0.000 2.205 255 N HA -0.129 4.606 4.740 -0.009 0.000 0.186 255 N C 1.559 176.709 175.510 -0.599 0.000 1.015 255 N CA 1.468 54.057 53.050 -0.767 0.000 0.862 255 N CB -0.118 37.913 38.487 -0.759 0.000 0.986 255 N HN 0.559 nan 8.380 nan 0.000 0.429 256 A N -0.915 121.633 122.820 -0.454 0.000 2.085 256 A HA 0.489 4.803 4.320 -0.009 0.000 0.208 256 A C 2.070 179.425 177.584 -0.382 0.000 1.191 256 A CA 0.712 52.542 52.037 -0.345 0.000 0.799 256 A CB -0.336 18.516 19.000 -0.246 0.000 0.877 256 A HN 0.239 nan 8.150 nan 0.000 0.473 257 A N 0.406 122.956 122.820 -0.449 0.000 1.902 257 A HA -0.029 4.285 4.320 -0.009 0.000 0.217 257 A C 2.050 179.408 177.584 -0.377 0.000 1.181 257 A CA 1.861 53.617 52.037 -0.468 0.000 0.623 257 A CB -1.218 17.478 19.000 -0.507 0.000 0.818 257 A HN 1.172 nan 8.150 nan 0.000 0.443 258 V N -2.498 117.186 119.914 -0.383 0.000 3.488 258 V HA 0.043 4.158 4.120 -0.009 0.000 0.273 258 V C 0.405 176.359 176.094 -0.235 0.000 1.209 258 V CA 1.266 63.394 62.300 -0.287 0.000 1.179 258 V CB -0.712 30.921 31.823 -0.316 0.000 0.842 258 V HN 0.355 nan 8.190 nan 0.000 0.515 259 E N 1.719 121.771 120.200 -0.246 0.000 2.338 259 E HA 0.349 4.693 4.350 -0.009 0.000 0.231 259 E C 1.439 177.977 176.600 -0.103 0.000 1.231 259 E CA 0.358 56.657 56.400 -0.167 0.000 1.490 259 E CB -0.057 29.539 29.700 -0.173 0.000 1.360 259 E HN 0.863 nan 8.360 nan 0.000 0.435 260 G N 1.648 110.398 108.800 -0.084 0.000 2.176 260 G HA2 -0.306 3.649 3.960 -0.009 0.000 0.252 260 G HA3 -0.306 3.649 3.960 -0.009 0.000 0.252 260 G C 0.271 175.168 174.900 -0.004 0.000 1.024 260 G CA 0.151 45.240 45.100 -0.018 0.000 0.755 260 G HN 0.364 nan 8.290 nan 0.000 0.507 261 E N -0.854 119.253 120.200 -0.156 0.000 4.230 261 E HA 0.300 4.645 4.350 -0.009 0.000 0.216 261 E C 1.280 177.458 176.600 -0.703 0.000 1.132 261 E CA -0.481 55.669 56.400 -0.416 0.000 1.404 261 E CB 0.192 29.586 29.700 -0.510 0.000 1.183 261 E HN 0.257 nan 8.360 nan 0.000 0.431 262 L N 0.976 122.017 121.223 -0.303 0.000 2.633 262 L HA -0.048 4.287 4.340 -0.009 0.000 0.235 262 L C 1.908 178.732 176.870 -0.076 0.000 1.163 262 L CA 0.713 55.431 54.840 -0.203 0.000 0.859 262 L CB -0.548 41.517 42.059 0.011 0.000 0.973 262 L HN 0.530 nan 8.230 nan 0.000 0.451 263 W N -1.136 120.229 121.300 0.109 0.000 2.800 263 W HA 0.023 4.678 4.660 -0.008 0.000 0.249 263 W C 1.677 178.294 176.519 0.164 0.000 1.294 263 W CA -0.179 57.270 57.345 0.173 0.000 1.402 263 W CB -0.823 28.709 29.460 0.120 0.000 1.126 263 W HN 0.158 nan 8.180 nan 0.000 0.652 264 R N 1.107 121.352 120.500 -0.425 0.000 2.189 264 R HA 0.010 4.345 4.340 -0.009 0.000 0.218 264 R C 1.992 178.204 176.300 -0.147 0.000 1.074 264 R CA 0.800 56.734 56.100 -0.277 0.000 0.991 264 R CB -0.418 29.521 30.300 -0.603 0.000 0.883 264 R HN 0.229 nan 8.270 nan 0.000 0.457 265 L N 1.065 122.173 121.223 -0.191 0.000 2.737 265 L HA 0.157 4.492 4.340 -0.009 0.000 0.246 265 L C 0.588 177.455 176.870 -0.005 0.000 1.153 265 L CA 0.372 55.061 54.840 -0.252 0.000 0.920 265 L CB -0.274 41.413 42.059 -0.620 0.000 1.090 265 L HN 0.179 nan 8.230 nan 0.000 0.430 266 I N -0.027 120.598 120.570 0.092 0.000 2.644 266 I HA 0.225 4.390 4.170 -0.009 0.000 0.291 266 I C -1.436 174.767 176.117 0.143 0.000 1.180 266 I CA -0.808 60.566 61.300 0.124 0.000 1.040 266 I CB 2.158 40.208 38.000 0.083 0.000 1.255 266 I HN -0.028 nan 8.210 nan 0.000 0.422 267 D N 6.863 127.319 120.400 0.092 0.000 2.387 267 D HA 0.509 5.144 4.640 -0.009 0.000 0.255 267 D C -2.272 174.149 176.300 0.201 0.000 1.081 267 D CA -2.017 52.052 54.000 0.114 0.000 0.994 267 D CB 0.689 41.495 40.800 0.010 0.000 1.127 267 D HN 0.180 nan 8.370 nan 0.000 0.513 268 P HA -0.202 nan 4.420 nan 0.000 0.218 268 P C 1.067 178.450 177.300 0.138 0.000 1.154 268 P CA 1.590 64.807 63.100 0.194 0.000 0.872 268 P CB 0.068 31.890 31.700 0.204 0.000 0.790 269 Q N -1.901 117.989 119.800 0.151 0.000 2.515 269 Q HA 0.072 4.407 4.340 -0.009 0.000 0.212 269 Q C 1.587 177.658 176.000 0.118 0.000 0.970 269 Q CA 1.170 57.050 55.803 0.128 0.000 0.941 269 Q CB -0.603 28.226 28.738 0.151 0.000 0.998 269 Q HN 0.361 nan 8.270 nan 0.000 0.518 270 G N 1.016 109.886 108.800 0.116 0.000 2.179 270 G HA2 -0.310 3.645 3.960 -0.009 0.000 0.260 270 G HA3 -0.310 3.645 3.960 -0.009 0.000 0.260 270 G C 0.272 175.249 174.900 0.128 0.000 0.977 270 G CA 0.594 45.755 45.100 0.103 0.000 0.641 270 G HN 0.339 nan 8.290 nan 0.000 0.533 271 K N 0.465 120.955 120.400 0.151 0.000 2.155 271 K HA 0.696 5.011 4.320 -0.009 0.000 0.237 271 K C 0.917 177.605 176.600 0.148 0.000 1.040 271 K CA -0.163 56.225 56.287 0.169 0.000 0.912 271 K CB 0.553 33.190 32.500 0.227 0.000 1.137 271 K HN 0.540 nan 8.250 nan 0.000 0.498 272 A N 2.311 125.221 122.820 0.150 0.000 2.488 272 A HA 0.115 4.430 4.320 -0.009 0.000 0.249 272 A C -1.494 176.082 177.584 -0.013 0.000 1.083 272 A CA -1.129 50.979 52.037 0.119 0.000 0.768 272 A CB -0.195 18.901 19.000 0.159 0.000 1.017 272 A HN 0.520 nan 8.150 nan 0.000 0.496 273 P HA -0.142 nan 4.420 nan 0.000 0.214 273 P C 1.168 178.292 177.300 -0.294 0.000 1.163 273 P CA 1.783 64.751 63.100 -0.221 0.000 0.883 273 P CB -0.180 31.366 31.700 -0.256 0.000 0.788 274 G N -0.233 108.439 108.800 -0.212 0.000 2.529 274 G HA2 0.097 4.052 3.960 -0.009 0.000 0.277 274 G HA3 0.097 4.052 3.960 -0.009 0.000 0.277 274 G C 1.316 176.099 174.900 -0.196 0.000 1.383 274 G CA -0.063 44.923 45.100 -0.190 0.000 1.050 274 G HN 0.030 nan 8.290 nan 0.000 0.526 275 V N 0.489 120.349 119.914 -0.090 0.000 2.720 275 V HA -0.218 3.897 4.120 -0.009 0.000 0.256 275 V C 2.662 178.805 176.094 0.082 0.000 1.082 275 V CA 2.134 64.436 62.300 0.004 0.000 1.101 275 V CB -0.810 31.055 31.823 0.071 0.000 0.693 275 V HN 0.688 nan 8.190 nan 0.000 0.479 276 M N 0.939 120.566 119.600 0.045 0.000 2.073 276 M HA -0.171 4.303 4.480 -0.009 0.000 0.258 276 M C 2.074 178.458 176.300 0.140 0.000 1.070 276 M CA 2.592 57.946 55.300 0.089 0.000 1.103 276 M CB -0.678 31.965 32.600 0.073 0.000 1.321 276 M HN 0.392 nan 8.290 nan 0.000 0.405 277 G N -1.080 107.781 108.800 0.101 0.000 2.470 277 G HA2 -0.221 3.733 3.960 -0.009 0.000 0.220 277 G HA3 -0.221 3.733 3.960 -0.009 0.000 0.220 277 G C 0.752 175.874 174.900 0.370 0.000 1.121 277 G CA 0.569 45.774 45.100 0.175 0.000 0.766 277 G HN 0.586 nan 8.290 nan 0.000 0.553 278 W N -2.534 118.839 121.300 0.122 0.000 2.792 278 W HA 0.468 5.123 4.660 -0.009 0.000 0.262 278 W C 0.129 176.752 176.519 0.172 0.000 1.212 278 W CA -1.124 56.288 57.345 0.112 0.000 1.433 278 W CB 0.138 29.668 29.460 0.117 0.000 1.004 278 W HN 0.110 nan 8.180 nan 0.000 0.608 279 W N 3.148 124.601 121.300 0.256 0.000 1.752 279 W HA 0.254 4.909 4.660 -0.008 0.000 0.308 279 W C -1.840 174.740 176.519 0.102 0.000 0.978 279 W CA -2.528 54.911 57.345 0.158 0.000 1.401 279 W CB 0.078 29.634 29.460 0.160 0.000 1.522 279 W HN -0.276 nan 8.180 nan 0.000 0.359 280 P HA -0.178 nan 4.420 nan 0.000 0.216 280 P C 1.400 178.771 177.300 0.118 0.000 1.150 280 P CA 2.451 65.660 63.100 0.182 0.000 0.837 280 P CB 0.141 31.933 31.700 0.154 0.000 0.786 281 A N -0.027 122.903 122.820 0.183 0.000 2.125 281 A HA -0.121 4.194 4.320 -0.009 0.000 0.219 281 A C 2.028 179.558 177.584 -0.091 0.000 1.156 281 A CA 1.388 53.473 52.037 0.081 0.000 0.671 281 A CB -0.678 18.432 19.000 0.183 0.000 0.794 281 A HN 0.084 nan 8.150 nan 0.000 0.459 282 K N -0.871 119.396 120.400 -0.221 0.000 2.374 282 K HA 0.361 4.675 4.320 -0.009 0.000 0.202 282 K C 0.119 176.572 176.600 -0.245 0.000 1.040 282 K CA 0.598 56.651 56.287 -0.391 0.000 1.085 282 K CB 0.480 32.445 32.500 -0.892 0.000 0.873 282 K HN 0.348 nan 8.250 nan 0.000 0.539 283 A N 1.383 124.125 122.820 -0.131 0.000 2.260 283 A HA 0.481 4.795 4.320 -0.009 0.000 0.314 283 A C -0.253 177.257 177.584 -0.124 0.000 1.257 283 A CA -0.463 51.514 52.037 -0.100 0.000 0.871 283 A CB 0.888 19.881 19.000 -0.012 0.000 1.166 283 A HN -0.058 nan 8.150 nan 0.000 0.522 284 V N 4.057 123.855 119.914 -0.193 0.000 2.318 284 V HA 0.339 4.453 4.120 -0.009 0.000 0.271 284 V C 0.798 176.917 176.094 0.040 0.000 1.030 284 V CA -0.041 62.146 62.300 -0.187 0.000 0.844 284 V CB 0.876 32.384 31.823 -0.525 0.000 1.015 284 V HN 1.045 nan 8.190 nan 0.000 0.460 285 T N 2.858 117.455 114.554 0.072 0.000 2.899 285 T HA 0.807 5.152 4.350 -0.009 0.000 0.284 285 T C -0.604 174.234 174.700 0.230 0.000 1.004 285 T CA -0.400 61.758 62.100 0.097 0.000 1.043 285 T CB 1.429 70.281 68.868 -0.027 0.000 1.013 285 T HN 0.640 nan 8.240 nan 0.000 0.518 286 F N -1.444 118.395 119.950 -0.185 0.000 2.741 286 F HA 0.634 5.156 4.527 -0.008 0.000 0.311 286 F C -0.169 175.374 175.800 -0.428 0.000 1.149 286 F CA -1.527 56.330 58.000 -0.239 0.000 0.930 286 F CB 0.339 39.224 39.000 -0.191 0.000 1.312 286 F HN 0.286 nan 8.300 nan 0.000 0.450 287 V N -0.476 119.142 119.914 -0.493 0.000 2.492 287 V HA 0.219 4.334 4.120 -0.009 0.000 0.241 287 V C -0.106 175.689 176.094 -0.498 0.000 1.041 287 V CA 1.377 63.168 62.300 -0.848 0.000 1.057 287 V CB -0.302 30.800 31.823 -1.201 0.000 0.711 287 V HN 0.813 nan 8.190 nan 0.000 0.468 288 D N -1.273 118.993 120.400 -0.224 0.000 2.615 288 D HA 0.405 5.039 4.640 -0.009 0.000 0.267 288 D C -1.237 174.674 176.300 -0.648 0.000 1.236 288 D CA -0.288 53.527 54.000 -0.308 0.000 0.839 288 D CB 2.381 42.963 40.800 -0.363 0.000 1.380 288 D HN 0.414 nan 8.370 nan 0.000 0.433 289 N N -1.942 116.250 118.700 -0.848 0.000 3.387 289 N HA 0.139 4.874 4.740 -0.009 0.000 0.322 289 N C 0.897 175.872 175.510 -0.891 0.000 1.588 289 N CA -0.460 51.991 53.050 -0.998 0.000 0.778 289 N CB 0.165 38.270 38.487 -0.637 0.000 1.883 289 N HN 0.375 nan 8.380 nan 0.000 0.628 290 H N -1.709 117.090 119.070 -0.452 0.000 2.491 290 H HA 0.070 4.621 4.556 -0.008 0.000 0.290 290 H C -0.354 174.935 175.328 -0.066 0.000 1.050 290 H CA 1.221 57.228 56.048 -0.070 0.000 1.309 290 H CB -0.124 29.750 29.762 0.186 0.000 1.392 290 H HN 0.498 nan 8.280 nan 0.000 0.554 291 D N 1.023 121.039 120.400 -0.641 0.000 2.232 291 D HA -0.092 4.543 4.640 -0.009 0.000 0.220 291 D C 2.436 178.660 176.300 -0.127 0.000 0.982 291 D CA 2.426 56.204 54.000 -0.371 0.000 0.892 291 D CB -0.441 40.229 40.800 -0.216 0.000 1.040 291 D HN 0.540 nan 8.370 nan 0.000 0.463 292 T N -0.676 113.832 114.554 -0.078 0.000 2.684 292 T HA -0.032 4.313 4.350 -0.009 0.000 0.267 292 T C 1.506 176.214 174.700 0.014 0.000 1.036 292 T CA 1.435 63.579 62.100 0.074 0.000 1.148 292 T CB -0.665 68.235 68.868 0.053 0.000 0.863 292 T HN 0.107 nan 8.240 nan 0.000 0.436 293 G N 0.109 108.825 108.800 -0.139 0.000 2.882 293 G HA2 0.459 4.413 3.960 -0.009 0.000 0.164 293 G HA3 0.459 4.413 3.960 -0.009 0.000 0.164 293 G C 0.263 175.209 174.900 0.076 0.000 1.429 293 G CA 0.245 45.318 45.100 -0.045 0.000 1.059 293 G HN 0.787 nan 8.290 nan 0.000 0.581 294 S N -2.227 113.633 115.700 0.266 0.000 2.962 294 S HA -0.305 4.160 4.470 -0.009 0.000 0.632 294 S C 1.749 176.514 174.600 0.276 0.000 3.058 294 S CA 2.744 61.167 58.200 0.372 0.000 3.371 294 S CB -1.548 61.907 63.200 0.424 0.000 0.324 294 S HN 1.930 nan 8.310 nan 0.000 1.722 295 T N -0.479 114.246 114.554 0.285 0.000 3.160 295 T HA 0.177 4.522 4.350 -0.009 0.000 0.257 295 T C 1.431 176.209 174.700 0.131 0.000 1.147 295 T CA 1.441 63.680 62.100 0.231 0.000 1.064 295 T CB -0.109 68.932 68.868 0.289 0.000 0.949 295 T HN 0.582 nan 8.240 nan 0.000 0.526 296 Q N 0.761 120.575 119.800 0.024 0.000 2.349 296 Q HA 0.497 4.832 4.340 -0.009 0.000 0.209 296 Q C 1.211 177.183 176.000 -0.047 0.000 0.920 296 Q CA 0.436 56.146 55.803 -0.155 0.000 0.901 296 Q CB -0.177 28.287 28.738 -0.458 0.000 1.021 296 Q HN 0.624 nan 8.270 nan 0.000 0.519 297 A N 0.947 123.785 122.820 0.029 0.000 2.049 297 A HA -0.248 4.066 4.320 -0.009 0.000 0.263 297 A C 0.656 178.292 177.584 0.087 0.000 1.316 297 A CA 0.906 52.994 52.037 0.086 0.000 0.759 297 A CB -1.387 17.684 19.000 0.119 0.000 1.141 297 A HN 0.573 nan 8.150 nan 0.000 0.325 298 M N -1.401 118.262 119.600 0.104 0.000 2.476 298 M HA 0.119 4.594 4.480 -0.009 0.000 0.262 298 M C 0.790 177.257 176.300 0.278 0.000 1.111 298 M CA 0.922 56.298 55.300 0.127 0.000 1.127 298 M CB 0.341 33.011 32.600 0.117 0.000 1.376 298 M HN 0.765 nan 8.290 nan 0.000 0.465 299 W N 1.946 123.297 121.300 0.085 0.000 0.885 299 W HA 0.294 4.948 4.660 -0.009 0.000 0.320 299 W C -2.927 173.617 176.519 0.041 0.000 0.884 299 W CA -2.402 54.990 57.345 0.078 0.000 1.281 299 W CB 0.334 29.887 29.460 0.154 0.000 1.324 299 W HN -0.168 nan 8.180 nan 0.000 0.495 300 P HA 0.030 nan 4.420 nan 0.000 0.269 300 P C -0.162 177.169 177.300 0.051 0.000 1.209 300 P CA 0.199 63.377 63.100 0.130 0.000 0.776 300 P CB 1.021 32.825 31.700 0.173 0.000 0.876 301 F N 3.771 123.651 119.950 -0.116 0.000 2.429 301 F HA 0.265 4.788 4.527 -0.008 0.000 0.348 301 F C -1.612 174.138 175.800 -0.084 0.000 1.109 301 F CA -2.146 55.736 58.000 -0.197 0.000 1.232 301 F CB -0.107 38.736 39.000 -0.260 0.000 1.157 301 F HN 0.222 nan 8.300 nan 0.000 0.564 302 P HA -0.087 nan 4.420 nan 0.000 0.250 302 P C 0.611 177.962 177.300 0.086 0.000 1.161 302 P CA 0.666 63.664 63.100 -0.170 0.000 0.863 302 P CB 0.349 31.849 31.700 -0.333 0.000 0.827 303 S N 4.326 120.153 115.700 0.212 0.000 2.406 303 S HA -0.293 4.172 4.470 -0.009 0.000 0.242 303 S C 1.508 176.342 174.600 0.390 0.000 1.079 303 S CA 2.203 60.651 58.200 0.414 0.000 1.133 303 S CB -0.832 62.568 63.200 0.333 0.000 1.005 303 S HN 0.596 nan 8.310 nan 0.000 0.443 304 D N 0.218 120.748 120.400 0.218 0.000 2.384 304 D HA -0.107 4.528 4.640 -0.009 0.000 0.222 304 D C 0.719 177.108 176.300 0.150 0.000 0.976 304 D CA 0.781 54.886 54.000 0.174 0.000 0.915 304 D CB -0.221 40.637 40.800 0.097 0.000 0.896 304 D HN 0.530 nan 8.370 nan 0.000 0.523 305 K N 0.339 120.823 120.400 0.141 0.000 3.054 305 K HA 0.192 4.507 4.320 -0.009 0.000 0.203 305 K C 0.912 177.593 176.600 0.135 0.000 1.126 305 K CA -0.166 56.178 56.287 0.094 0.000 1.023 305 K CB 1.605 34.123 32.500 0.030 0.000 0.722 305 K HN -0.142 nan 8.250 nan 0.000 0.441 306 V N 0.645 120.585 119.914 0.044 0.000 2.407 306 V HA -0.253 3.862 4.120 -0.009 0.000 0.248 306 V C 2.154 177.976 176.094 -0.453 0.000 1.055 306 V CA 1.479 63.621 62.300 -0.264 0.000 1.049 306 V CB -0.258 31.291 31.823 -0.457 0.000 0.662 306 V HN 0.512 nan 8.190 nan 0.000 0.455 307 M N -0.559 118.740 119.600 -0.503 0.000 2.159 307 M HA -0.167 4.307 4.480 -0.009 0.000 0.263 307 M C 2.224 178.204 176.300 -0.534 0.000 1.063 307 M CA 1.533 56.480 55.300 -0.589 0.000 1.110 307 M CB -1.179 31.004 32.600 -0.695 0.000 1.374 307 M HN 0.436 nan 8.290 nan 0.000 0.411 308 Q N -0.785 118.832 119.800 -0.305 0.000 2.124 308 Q HA -0.103 4.232 4.340 -0.009 0.000 0.202 308 Q C 2.118 178.012 176.000 -0.176 0.000 0.977 308 Q CA 1.429 57.135 55.803 -0.161 0.000 0.850 308 Q CB -0.490 28.246 28.738 -0.002 0.000 0.901 308 Q HN 0.663 nan 8.270 nan 0.000 0.429 309 G N 0.130 108.760 108.800 -0.282 0.000 2.459 309 G HA2 -0.274 3.681 3.960 -0.009 0.000 0.217 309 G HA3 -0.274 3.681 3.960 -0.009 0.000 0.217 309 G C 0.882 175.435 174.900 -0.577 0.000 1.183 309 G CA 0.917 45.654 45.100 -0.606 0.000 0.776 309 G HN 0.302 nan 8.290 nan 0.000 0.552 310 Y N 1.227 121.297 120.300 -0.383 0.000 2.314 310 Y HA 0.189 4.734 4.550 -0.009 0.000 0.293 310 Y C 3.101 178.888 175.900 -0.190 0.000 1.129 310 Y CA 0.398 58.337 58.100 -0.267 0.000 1.201 310 Y CB -0.497 37.798 38.460 -0.276 0.000 0.999 310 Y HN 0.269 nan 8.280 nan 0.000 0.541 311 A N -0.197 122.541 122.820 -0.137 0.000 1.892 311 A HA -0.300 4.015 4.320 -0.009 0.000 0.218 311 A C 2.047 179.685 177.584 0.091 0.000 1.188 311 A CA 2.057 54.060 52.037 -0.057 0.000 0.631 311 A CB -1.407 17.532 19.000 -0.100 0.000 0.822 311 A HN 0.540 nan 8.150 nan 0.000 0.447 312 Y N 1.201 121.443 120.300 -0.097 0.000 2.062 312 Y HA -0.227 4.318 4.550 -0.008 0.000 0.272 312 Y C 2.303 178.115 175.900 -0.146 0.000 1.117 312 Y CA 2.219 60.197 58.100 -0.203 0.000 1.095 312 Y CB -0.578 37.648 38.460 -0.389 0.000 0.985 312 Y HN 0.403 nan 8.280 nan 0.000 0.479 313 I N -1.296 119.164 120.570 -0.183 0.000 2.335 313 I HA -0.239 3.926 4.170 -0.009 0.000 0.251 313 I C 1.893 177.981 176.117 -0.047 0.000 1.129 313 I CA 1.656 62.849 61.300 -0.179 0.000 1.402 313 I CB -0.724 37.212 38.000 -0.105 0.000 1.069 313 I HN 0.293 nan 8.210 nan 0.000 0.424 314 L N 1.252 122.495 121.223 0.033 0.000 2.395 314 L HA -0.033 4.301 4.340 -0.009 0.000 0.218 314 L C 2.452 179.375 176.870 0.088 0.000 1.130 314 L CA 1.502 56.394 54.840 0.087 0.000 0.826 314 L CB -0.520 41.611 42.059 0.120 0.000 0.941 314 L HN 0.526 nan 8.230 nan 0.000 0.451 315 T N -5.824 108.794 114.554 0.107 0.000 3.001 315 T HA 0.118 4.462 4.350 -0.009 0.000 0.251 315 T C 0.636 175.374 174.700 0.063 0.000 1.040 315 T CA -0.235 61.936 62.100 0.118 0.000 0.985 315 T CB 0.010 68.977 68.868 0.165 0.000 1.011 315 T HN 0.107 nan 8.240 nan 0.000 0.509 316 H N 1.835 120.810 119.070 -0.157 0.000 2.523 316 H HA 0.580 5.131 4.556 -0.009 0.000 0.345 316 H C -2.464 172.795 175.328 -0.114 0.000 1.261 316 H CA -1.816 54.115 56.048 -0.194 0.000 1.343 316 H CB 0.281 29.741 29.762 -0.503 0.000 1.650 316 H HN 0.056 nan 8.280 nan 0.000 0.591 317 P HA 0.233 nan 4.420 nan 0.000 0.271 317 P C -0.270 177.050 177.300 0.033 0.000 1.244 317 P CA 0.560 63.688 63.100 0.046 0.000 0.793 317 P CB 0.420 32.160 31.700 0.067 0.000 0.984 318 G N -0.398 108.422 108.800 0.034 0.000 2.690 318 G HA2 -0.147 3.808 3.960 -0.009 0.000 0.686 318 G HA3 -0.147 3.808 3.960 -0.009 0.000 0.686 318 G C -0.864 174.029 174.900 -0.013 0.000 1.277 318 G CA -0.848 44.259 45.100 0.011 0.000 0.799 318 G HN 0.459 nan 8.290 nan 0.000 0.613 319 I N 2.407 122.953 120.570 -0.040 0.000 2.301 319 I HA 0.282 4.447 4.170 -0.009 0.000 0.292 319 I C -1.931 174.173 176.117 -0.021 0.000 1.046 319 I CA -1.930 59.337 61.300 -0.054 0.000 1.282 319 I CB 1.510 39.444 38.000 -0.109 0.000 1.409 319 I HN 0.183 nan 8.210 nan 0.000 0.484 320 P HA 0.052 nan 4.420 nan 0.000 0.275 320 P C -0.838 176.523 177.300 0.103 0.000 1.227 320 P CA -0.422 62.713 63.100 0.058 0.000 0.781 320 P CB 0.754 32.495 31.700 0.069 0.000 0.906 321 C N 5.772 125.173 119.300 0.168 0.000 2.383 321 C HA 0.537 4.991 4.460 -0.009 0.000 0.330 321 C C -0.273 174.858 174.990 0.236 0.000 1.168 321 C CA -0.777 58.371 59.018 0.217 0.000 1.374 321 C CB -1.262 26.653 27.740 0.291 0.000 2.014 321 C HN 0.483 nan 8.230 nan 0.000 0.439 322 I N 5.484 126.158 120.570 0.173 0.000 2.474 322 I HA 0.267 4.432 4.170 -0.009 0.000 0.287 322 I C -0.011 176.009 176.117 -0.162 0.000 1.048 322 I CA -0.126 61.238 61.300 0.106 0.000 1.383 322 I CB 0.727 38.717 38.000 -0.017 0.000 1.412 322 I HN 0.548 nan 8.210 nan 0.000 0.531 323 F N 6.399 126.210 119.950 -0.232 0.000 2.411 323 F HA 0.162 4.683 4.527 -0.009 0.000 0.350 323 F C 0.747 176.242 175.800 -0.507 0.000 1.114 323 F CA -0.847 56.892 58.000 -0.436 0.000 1.135 323 F CB 0.531 39.265 39.000 -0.444 0.000 1.120 323 F HN 0.411 nan 8.300 nan 0.000 0.495 324 Y N 3.731 123.388 120.300 -1.072 0.000 2.062 324 Y HA -0.386 4.158 4.550 -0.009 0.000 0.273 324 Y C 1.899 177.555 175.900 -0.406 0.000 1.206 324 Y CA 2.617 60.356 58.100 -0.601 0.000 1.125 324 Y CB -0.230 38.066 38.460 -0.274 0.000 0.951 324 Y HN 0.651 nan 8.280 nan 0.000 0.501 325 D N -1.116 118.820 120.400 -0.774 0.000 2.123 325 D HA -0.206 4.429 4.640 -0.009 0.000 0.196 325 D C 1.953 178.160 176.300 -0.155 0.000 0.992 325 D CA 2.214 56.031 54.000 -0.305 0.000 0.833 325 D CB -0.675 39.971 40.800 -0.256 0.000 0.954 325 D HN 0.672 nan 8.370 nan 0.000 0.455 326 H N -1.614 117.269 119.070 -0.311 0.000 2.423 326 H HA -0.017 4.534 4.556 -0.009 0.000 0.297 326 H C 1.613 176.896 175.328 -0.075 0.000 1.075 326 H CA 0.428 56.362 56.048 -0.190 0.000 1.342 326 H CB 0.002 29.730 29.762 -0.058 0.000 1.395 326 H HN 0.082 nan 8.280 nan 0.000 0.530 327 F N -0.428 119.377 119.950 -0.241 0.000 2.512 327 F HA -0.012 4.510 4.527 -0.008 0.000 0.296 327 F C 0.862 176.310 175.800 -0.587 0.000 1.110 327 F CA 0.750 58.514 58.000 -0.393 0.000 1.446 327 F CB 0.264 39.035 39.000 -0.382 0.000 1.092 327 F HN -0.008 nan 8.300 nan 0.000 0.554 328 F N -1.173 118.667 119.950 -0.182 0.000 2.581 328 F HA 0.207 4.728 4.527 -0.010 0.000 0.278 328 F C 1.930 177.663 175.800 -0.112 0.000 1.000 328 F CA 0.252 58.109 58.000 -0.237 0.000 1.230 328 F CB -0.729 38.042 39.000 -0.381 0.000 1.008 328 F HN -0.258 nan 8.300 nan 0.000 0.695 329 N N -1.047 117.767 118.700 0.190 0.000 2.333 329 N HA -0.137 4.598 4.740 -0.009 0.000 0.178 329 N C 1.263 176.889 175.510 0.195 0.000 1.018 329 N CA 0.863 54.055 53.050 0.237 0.000 0.882 329 N CB -0.078 38.619 38.487 0.350 0.000 0.984 329 N HN 0.157 nan 8.380 nan 0.000 0.434 330 W N 0.329 121.532 121.300 -0.162 0.000 2.523 330 W HA 0.237 4.891 4.660 -0.008 0.000 0.278 330 W C 1.431 177.551 176.519 -0.666 0.000 1.236 330 W CA 0.864 57.972 57.345 -0.394 0.000 1.306 330 W CB -0.355 28.827 29.460 -0.464 0.000 1.101 330 W HN 0.071 nan 8.180 nan 0.000 0.577 331 G N -1.317 107.269 108.800 -0.355 0.000 2.173 331 G HA2 -0.249 3.706 3.960 -0.009 0.000 0.174 331 G HA3 -0.249 3.706 3.960 -0.009 0.000 0.174 331 G C 0.072 174.780 174.900 -0.320 0.000 1.025 331 G CA -0.206 44.694 45.100 -0.333 0.000 0.706 331 G HN 0.112 nan 8.290 nan 0.000 0.499 332 F N 0.437 120.358 119.950 -0.050 0.000 2.653 332 F HA 0.347 4.868 4.527 -0.009 0.000 0.304 332 F C 2.020 177.668 175.800 -0.253 0.000 1.092 332 F CA -0.112 57.829 58.000 -0.098 0.000 1.279 332 F CB 0.285 39.239 39.000 -0.076 0.000 1.044 332 F HN 0.279 nan 8.300 nan 0.000 0.564 333 K N 1.031 121.240 120.400 -0.318 0.000 2.049 333 K HA -0.259 4.056 4.320 -0.009 0.000 0.219 333 K C 1.479 177.832 176.600 -0.412 0.000 1.056 333 K CA 2.482 58.312 56.287 -0.763 0.000 0.946 333 K CB -0.154 31.892 32.500 -0.757 0.000 0.723 333 K HN 0.138 nan 8.250 nan 0.000 0.453 334 D N -0.037 120.243 120.400 -0.199 0.000 2.117 334 D HA -0.130 4.505 4.640 -0.009 0.000 0.198 334 D C 2.171 178.459 176.300 -0.020 0.000 0.982 334 D CA 1.079 55.028 54.000 -0.085 0.000 0.828 334 D CB -0.070 40.696 40.800 -0.056 0.000 0.967 334 D HN 0.408 nan 8.370 nan 0.000 0.464 335 Q N 0.311 120.121 119.800 0.018 0.000 2.030 335 Q HA -0.122 4.212 4.340 -0.009 0.000 0.204 335 Q C 2.512 178.532 176.000 0.034 0.000 0.986 335 Q CA 0.977 56.816 55.803 0.060 0.000 0.843 335 Q CB -0.025 28.787 28.738 0.124 0.000 0.904 335 Q HN 0.334 nan 8.270 nan 0.000 0.420 336 I N 0.362 120.935 120.570 0.005 0.000 2.179 336 I HA -0.267 3.897 4.170 -0.009 0.000 0.242 336 I C 2.428 178.600 176.117 0.092 0.000 1.088 336 I CA 0.916 62.214 61.300 -0.003 0.000 1.357 336 I CB -0.448 37.533 38.000 -0.033 0.000 1.051 336 I HN 0.170 nan 8.210 nan 0.000 0.409 337 A N 0.841 123.751 122.820 0.150 0.000 1.940 337 A HA -0.191 4.124 4.320 -0.009 0.000 0.219 337 A C 2.535 180.173 177.584 0.089 0.000 1.176 337 A CA 1.950 54.092 52.037 0.174 0.000 0.631 337 A CB -0.793 18.303 19.000 0.161 0.000 0.814 337 A HN 0.449 nan 8.150 nan 0.000 0.446 338 A N -0.038 122.817 122.820 0.059 0.000 1.845 338 A HA -0.079 4.236 4.320 -0.009 0.000 0.215 338 A C 2.135 179.754 177.584 0.058 0.000 1.195 338 A CA 1.528 53.593 52.037 0.046 0.000 0.616 338 A CB -0.825 18.195 19.000 0.033 0.000 0.832 338 A HN 0.474 nan 8.150 nan 0.000 0.443 339 L N -0.242 121.022 121.223 0.069 0.000 2.089 339 L HA -0.252 4.083 4.340 -0.009 0.000 0.213 339 L C 2.507 179.426 176.870 0.083 0.000 1.079 339 L CA 1.477 56.365 54.840 0.080 0.000 0.758 339 L CB -0.675 41.427 42.059 0.073 0.000 0.891 339 L HN 0.290 nan 8.230 nan 0.000 0.433 340 V N -0.382 119.583 119.914 0.085 0.000 2.358 340 V HA -0.254 3.860 4.120 -0.009 0.000 0.246 340 V C 2.730 178.871 176.094 0.078 0.000 1.047 340 V CA 1.628 63.989 62.300 0.101 0.000 1.035 340 V CB -0.965 30.921 31.823 0.105 0.000 0.658 340 V HN 0.486 nan 8.190 nan 0.000 0.452 341 A N 0.473 123.325 122.820 0.054 0.000 1.865 341 A HA -0.218 4.097 4.320 -0.009 0.000 0.217 341 A C 2.194 179.790 177.584 0.021 0.000 1.191 341 A CA 2.188 54.239 52.037 0.024 0.000 0.623 341 A CB -0.649 18.364 19.000 0.022 0.000 0.826 341 A HN 0.488 nan 8.150 nan 0.000 0.444 342 I N -0.976 119.617 120.570 0.038 0.000 2.248 342 I HA -0.303 3.861 4.170 -0.009 0.000 0.248 342 I C 2.750 178.896 176.117 0.048 0.000 1.107 342 I CA 1.860 63.185 61.300 0.042 0.000 1.373 342 I CB -0.391 37.645 38.000 0.060 0.000 1.055 342 I HN 0.417 nan 8.210 nan 0.000 0.418 343 R N 1.090 121.630 120.500 0.067 0.000 2.070 343 R HA -0.193 4.142 4.340 -0.009 0.000 0.233 343 R C 2.450 178.785 176.300 0.059 0.000 1.137 343 R CA 1.445 57.597 56.100 0.087 0.000 0.945 343 R CB -0.073 30.307 30.300 0.133 0.000 0.845 343 R HN 0.099 nan 8.270 nan 0.000 0.430 344 K N 0.870 121.272 120.400 0.002 0.000 2.025 344 K HA -0.164 4.151 4.320 -0.009 0.000 0.207 344 K C 2.064 178.611 176.600 -0.088 0.000 1.049 344 K CA 1.408 57.603 56.287 -0.154 0.000 0.933 344 K CB -0.354 31.972 32.500 -0.291 0.000 0.714 344 K HN 0.149 nan 8.250 nan 0.000 0.438 345 R N 0.808 121.279 120.500 -0.048 0.000 2.226 345 R HA -0.118 4.217 4.340 -0.009 0.000 0.246 345 R C 0.893 177.181 176.300 -0.020 0.000 1.161 345 R CA 1.629 57.710 56.100 -0.031 0.000 0.997 345 R CB 0.029 30.320 30.300 -0.014 0.000 0.870 345 R HN 0.197 nan 8.270 nan 0.000 0.465 346 N N -1.346 117.351 118.700 -0.005 0.000 2.171 346 N HA 0.089 4.824 4.740 -0.009 0.000 0.212 346 N C 0.329 175.848 175.510 0.015 0.000 1.184 346 N CA 0.766 53.821 53.050 0.007 0.000 0.888 346 N CB 1.585 40.087 38.487 0.024 0.000 1.038 346 N HN 0.370 nan 8.380 nan 0.000 0.517 347 G N 1.827 110.632 108.800 0.009 0.000 2.168 347 G HA2 -0.290 3.665 3.960 -0.009 0.000 0.257 347 G HA3 -0.290 3.665 3.960 -0.009 0.000 0.257 347 G C 0.206 175.145 174.900 0.066 0.000 0.997 347 G CA -0.085 45.033 45.100 0.029 0.000 0.708 347 G HN 0.356 nan 8.290 nan 0.000 0.520 348 I N 1.812 122.425 120.570 0.073 0.000 2.683 348 I HA 0.282 4.447 4.170 -0.009 0.000 0.286 348 I C 1.348 177.532 176.117 0.110 0.000 1.175 348 I CA 1.328 62.676 61.300 0.079 0.000 1.429 348 I CB 0.512 38.554 38.000 0.070 0.000 1.371 348 I HN 0.413 nan 8.210 nan 0.000 0.569 349 T N 2.033 116.637 114.554 0.083 0.000 2.831 349 T HA 0.554 4.898 4.350 -0.009 0.000 0.287 349 T C 0.907 175.638 174.700 0.051 0.000 1.070 349 T CA -0.222 61.923 62.100 0.076 0.000 1.010 349 T CB 1.529 70.443 68.868 0.076 0.000 1.264 349 T HN 0.498 nan 8.240 nan 0.000 0.532 350 A N 0.906 123.747 122.820 0.036 0.000 1.927 350 A HA -0.091 4.224 4.320 -0.009 0.000 0.220 350 A C 2.299 179.920 177.584 0.060 0.000 1.185 350 A CA 2.786 54.844 52.037 0.035 0.000 0.639 350 A CB -1.867 17.145 19.000 0.020 0.000 0.820 350 A HN 1.275 nan 8.150 nan 0.000 0.451 351 T N -2.501 112.093 114.554 0.067 0.000 3.129 351 T HA 0.225 4.569 4.350 -0.009 0.000 0.251 351 T C 0.771 175.510 174.700 0.065 0.000 1.117 351 T CA 0.505 62.652 62.100 0.079 0.000 1.034 351 T CB -0.489 68.428 68.868 0.081 0.000 0.968 351 T HN 0.204 nan 8.240 nan 0.000 0.526 352 S N 2.085 117.817 115.700 0.054 0.000 2.553 352 S HA 0.389 4.854 4.470 -0.009 0.000 0.293 352 S C 0.746 175.370 174.600 0.041 0.000 1.296 352 S CA -0.205 58.020 58.200 0.043 0.000 1.046 352 S CB 0.016 63.235 63.200 0.033 0.000 0.810 352 S HN 0.822 nan 8.310 nan 0.000 0.505 353 A N 2.102 124.944 122.820 0.036 0.000 2.401 353 A HA 0.519 4.833 4.320 -0.009 0.000 0.259 353 A C -0.414 177.183 177.584 0.022 0.000 1.103 353 A CA -0.384 51.675 52.037 0.037 0.000 0.789 353 A CB 0.030 19.051 19.000 0.036 0.000 1.035 353 A HN 0.647 nan 8.150 nan 0.000 0.491 354 L N 2.307 123.551 121.223 0.035 0.000 2.305 354 L HA 0.554 4.889 4.340 -0.009 0.000 0.284 354 L C -0.056 176.840 176.870 0.043 0.000 1.013 354 L CA -0.152 54.702 54.840 0.022 0.000 0.819 354 L CB 1.323 43.422 42.059 0.067 0.000 1.227 354 L HN 0.666 nan 8.230 nan 0.000 0.417 355 K N 6.705 127.114 120.400 0.015 0.000 2.521 355 K HA 0.480 4.795 4.320 -0.009 0.000 0.248 355 K C -0.932 175.674 176.600 0.010 0.000 0.978 355 K CA -0.515 55.786 56.287 0.023 0.000 0.947 355 K CB 0.614 33.114 32.500 0.000 0.000 1.165 355 K HN 0.683 nan 8.250 nan 0.000 0.445 356 I N 5.003 125.613 120.570 0.066 0.000 2.696 356 I HA -0.003 4.162 4.170 -0.009 0.000 0.284 356 I C 0.896 177.027 176.117 0.024 0.000 1.129 356 I CA -0.078 61.254 61.300 0.054 0.000 1.410 356 I CB 0.762 38.890 38.000 0.213 0.000 1.399 356 I HN 0.651 nan 8.210 nan 0.000 0.579 357 L N 5.149 126.338 121.223 -0.056 0.000 3.039 357 L HA 0.441 4.776 4.340 -0.009 0.000 0.269 357 L C 0.037 176.850 176.870 -0.094 0.000 1.169 357 L CA 0.111 54.910 54.840 -0.068 0.000 0.986 357 L CB 0.523 42.505 42.059 -0.128 0.000 1.377 357 L HN 0.594 nan 8.230 nan 0.000 0.575 358 M N 0.941 120.487 119.600 -0.090 0.000 2.319 358 M HA 0.225 4.700 4.480 -0.009 0.000 0.265 358 M C -1.600 174.698 176.300 -0.004 0.000 1.038 358 M CA -0.355 54.844 55.300 -0.169 0.000 0.946 358 M CB 1.358 33.886 32.600 -0.119 0.000 1.984 358 M HN 0.123 nan 8.290 nan 0.000 0.482 359 H N 1.707 120.875 119.070 0.163 0.000 2.534 359 H HA 0.419 4.969 4.556 -0.009 0.000 0.250 359 H C -0.831 174.651 175.328 0.257 0.000 1.256 359 H CA -0.746 55.461 56.048 0.265 0.000 1.000 359 H CB -0.103 29.836 29.762 0.295 0.000 1.801 359 H HN 0.505 nan 8.280 nan 0.000 0.569 360 E N 0.843 121.141 120.200 0.163 0.000 2.390 360 E HA 0.072 4.417 4.350 -0.009 0.000 0.261 360 E C 1.314 178.074 176.600 0.266 0.000 1.076 360 E CA 0.106 56.606 56.400 0.166 0.000 0.905 360 E CB 1.323 31.072 29.700 0.082 0.000 0.984 360 E HN 0.579 nan 8.360 nan 0.000 0.427 361 G N 1.869 110.861 108.800 0.320 0.000 2.485 361 G HA2 -0.268 3.686 3.960 -0.009 0.000 0.221 361 G HA3 -0.268 3.686 3.960 -0.009 0.000 0.221 361 G C 0.710 175.719 174.900 0.183 0.000 1.115 361 G CA 1.250 46.582 45.100 0.387 0.000 0.751 361 G HN 0.576 nan 8.290 nan 0.000 0.567 362 D N -0.759 119.724 120.400 0.138 0.000 2.538 362 D HA 0.493 5.127 4.640 -0.009 0.000 0.231 362 D C 0.248 176.609 176.300 0.102 0.000 1.229 362 D CA 0.253 54.310 54.000 0.095 0.000 0.828 362 D CB 0.217 41.063 40.800 0.077 0.000 1.035 362 D HN 0.301 nan 8.370 nan 0.000 0.495 363 A N 0.275 123.174 122.820 0.132 0.000 2.530 363 A HA 0.465 4.779 4.320 -0.009 0.000 0.297 363 A C -2.299 175.413 177.584 0.213 0.000 1.059 363 A CA -0.917 51.210 52.037 0.151 0.000 0.782 363 A CB 0.769 19.834 19.000 0.109 0.000 1.301 363 A HN 0.201 nan 8.150 nan 0.000 0.394 364 Y N 2.603 122.970 120.300 0.111 0.000 2.350 364 Y HA 0.667 5.212 4.550 -0.009 0.000 0.338 364 Y C -1.196 174.811 175.900 0.178 0.000 0.961 364 Y CA -0.751 57.435 58.100 0.143 0.000 1.100 364 Y CB 1.828 40.368 38.460 0.133 0.000 1.179 364 Y HN 0.646 nan 8.280 nan 0.000 0.454 365 V N 4.977 124.650 119.914 -0.402 0.000 2.638 365 V HA 0.963 5.078 4.120 -0.009 0.000 0.306 365 V C -0.702 175.089 176.094 -0.505 0.000 1.052 365 V CA -0.509 61.605 62.300 -0.309 0.000 0.885 365 V CB 1.170 32.922 31.823 -0.118 0.000 0.999 365 V HN 0.989 nan 8.190 nan 0.000 0.424 366 A N 3.091 125.703 122.820 -0.347 0.000 2.574 366 A HA 0.812 5.127 4.320 -0.009 0.000 0.297 366 A C -1.045 176.463 177.584 -0.127 0.000 1.062 366 A CA -0.606 51.285 52.037 -0.242 0.000 0.686 366 A CB 1.881 20.759 19.000 -0.202 0.000 1.285 366 A HN 0.875 nan 8.150 nan 0.000 0.403 367 E N 1.427 121.563 120.200 -0.107 0.000 2.151 367 E HA 0.578 4.923 4.350 -0.009 0.000 0.275 367 E C -1.473 175.093 176.600 -0.057 0.000 0.936 367 E CA -0.558 55.800 56.400 -0.071 0.000 0.777 367 E CB 0.796 30.439 29.700 -0.095 0.000 1.108 367 E HN 0.453 nan 8.360 nan 0.000 0.401 368 I N 4.205 124.755 120.570 -0.034 0.000 2.377 368 I HA 0.154 4.319 4.170 -0.009 0.000 0.293 368 I C 0.259 176.395 176.117 0.032 0.000 0.987 368 I CA -0.276 61.001 61.300 -0.039 0.000 1.185 368 I CB 1.564 39.513 38.000 -0.086 0.000 1.341 368 I HN 0.646 nan 8.210 nan 0.000 0.455 369 D N 4.735 125.154 120.400 0.031 0.000 2.997 369 D HA -0.247 4.387 4.640 -0.009 0.000 0.226 369 D C 1.519 177.867 176.300 0.080 0.000 1.189 369 D CA 1.603 55.633 54.000 0.050 0.000 0.834 369 D CB -0.763 40.066 40.800 0.048 0.000 1.105 369 D HN 1.163 nan 8.370 nan 0.000 0.415 370 G N -0.269 108.589 108.800 0.097 0.000 2.216 370 G HA2 -0.444 3.511 3.960 -0.009 0.000 0.269 370 G HA3 -0.444 3.511 3.960 -0.009 0.000 0.269 370 G C 1.125 176.215 174.900 0.317 0.000 0.981 370 G CA 1.347 46.546 45.100 0.166 0.000 0.658 370 G HN 0.529 nan 8.290 nan 0.000 0.539 371 K N -1.159 119.375 120.400 0.223 0.000 2.348 371 K HA 0.432 4.747 4.320 -0.009 0.000 0.194 371 K C 0.501 177.240 176.600 0.232 0.000 1.052 371 K CA 0.598 56.975 56.287 0.150 0.000 1.004 371 K CB 1.165 33.697 32.500 0.054 0.000 0.873 371 K HN 0.277 nan 8.250 nan 0.000 0.523 372 V N 1.555 121.651 119.914 0.304 0.000 2.735 372 V HA 0.365 4.480 4.120 -0.009 0.000 0.310 372 V C -0.893 175.389 176.094 0.314 0.000 1.061 372 V CA -0.959 61.536 62.300 0.324 0.000 0.913 372 V CB 2.382 34.306 31.823 0.168 0.000 1.005 372 V HN -0.229 nan 8.190 nan 0.000 0.428 373 V N 4.288 124.433 119.914 0.385 0.000 2.577 373 V HA 0.623 4.738 4.120 -0.009 0.000 0.303 373 V C -0.436 175.903 176.094 0.408 0.000 1.042 373 V CA -0.538 61.929 62.300 0.278 0.000 0.872 373 V CB 1.994 33.900 31.823 0.137 0.000 0.998 373 V HN 0.653 nan 8.190 nan 0.000 0.423 374 V N 4.502 124.597 119.914 0.301 0.000 3.113 374 V HA 0.846 4.961 4.120 -0.009 0.000 0.316 374 V C -0.957 175.349 176.094 0.355 0.000 1.125 374 V CA -0.557 61.941 62.300 0.330 0.000 1.026 374 V CB 2.121 34.135 31.823 0.319 0.000 1.080 374 V HN 0.920 nan 8.190 nan 0.000 0.444 375 K N 4.617 125.221 120.400 0.339 0.000 2.571 375 K HA 0.444 4.759 4.320 -0.009 0.000 0.252 375 K C -1.885 174.898 176.600 0.306 0.000 0.956 375 K CA -0.484 56.001 56.287 0.330 0.000 0.822 375 K CB 1.732 34.471 32.500 0.398 0.000 1.286 375 K HN 0.818 nan 8.250 nan 0.000 0.439 376 I N 0.187 120.947 120.570 0.318 0.000 2.498 376 I HA 0.900 5.065 4.170 -0.009 0.000 0.290 376 I C -0.232 176.003 176.117 0.196 0.000 1.032 376 I CA -0.672 60.781 61.300 0.255 0.000 1.073 376 I CB 2.095 40.228 38.000 0.221 0.000 1.251 376 I HN 0.750 nan 8.210 nan 0.000 0.426 377 G N 2.989 111.878 108.800 0.148 0.000 2.350 377 G HA2 0.084 4.039 3.960 -0.009 0.000 0.304 377 G HA3 0.084 4.039 3.960 -0.009 0.000 0.304 377 G C -0.352 174.604 174.900 0.092 0.000 1.421 377 G CA -0.345 44.820 45.100 0.109 0.000 0.934 377 G HN 0.514 nan 8.290 nan 0.000 0.632 378 S N -0.896 114.846 115.700 0.071 0.000 2.562 378 S HA 0.048 4.513 4.470 -0.009 0.000 0.221 378 S C 1.331 175.966 174.600 0.058 0.000 0.975 378 S CA 0.220 58.456 58.200 0.060 0.000 0.918 378 S CB -0.130 63.098 63.200 0.047 0.000 0.772 378 S HN 0.548 nan 8.310 nan 0.000 0.531 379 R N 1.551 122.092 120.500 0.067 0.000 2.351 379 R HA 0.231 4.566 4.340 -0.009 0.000 0.318 379 R C 0.973 177.312 176.300 0.065 0.000 1.055 379 R CA 0.001 56.138 56.100 0.061 0.000 0.968 379 R CB 0.233 30.572 30.300 0.064 0.000 0.974 379 R HN 0.196 nan 8.270 nan 0.000 0.439 380 A N 3.683 126.533 122.820 0.050 0.000 2.209 380 A HA -0.068 4.247 4.320 -0.009 0.000 0.212 380 A C 0.110 177.728 177.584 0.057 0.000 1.158 380 A CA 0.992 53.057 52.037 0.046 0.000 0.742 380 A CB -0.119 18.898 19.000 0.029 0.000 0.790 380 A HN 0.810 nan 8.150 nan 0.000 0.472 381 D N -1.984 118.450 120.400 0.057 0.000 2.970 381 D HA 0.381 5.016 4.640 -0.009 0.000 0.230 381 D C -0.257 176.066 176.300 0.038 0.000 1.276 381 D CA 0.217 54.249 54.000 0.053 0.000 0.910 381 D CB 1.959 42.775 40.800 0.027 0.000 1.590 381 D HN 0.304 nan 8.370 nan 0.000 0.551 382 V N 1.603 121.535 119.914 0.031 0.000 3.699 382 V HA 0.471 4.585 4.120 -0.009 0.000 0.323 382 V C 1.446 177.461 176.094 -0.132 0.000 1.574 382 V CA 0.571 62.854 62.300 -0.028 0.000 1.240 382 V CB 0.403 32.233 31.823 0.011 0.000 1.014 382 V HN 0.550 nan 8.190 nan 0.000 0.469 383 G N 1.464 110.190 108.800 -0.124 0.000 2.475 383 G HA2 -0.197 3.758 3.960 -0.009 0.000 0.220 383 G HA3 -0.197 3.758 3.960 -0.009 0.000 0.220 383 G C 1.655 176.429 174.900 -0.210 0.000 1.125 383 G CA 1.495 46.462 45.100 -0.222 0.000 0.755 383 G HN 1.161 nan 8.290 nan 0.000 0.565 384 A N -0.163 122.575 122.820 -0.136 0.000 1.971 384 A HA -0.084 4.231 4.320 -0.009 0.000 0.222 384 A C 2.533 180.027 177.584 -0.150 0.000 1.182 384 A CA 2.232 54.198 52.037 -0.118 0.000 0.649 384 A CB -0.632 18.317 19.000 -0.084 0.000 0.818 384 A HN 0.741 nan 8.150 nan 0.000 0.458 385 V N -0.047 119.755 119.914 -0.187 0.000 3.590 385 V HA 0.173 4.287 4.120 -0.009 0.000 0.265 385 V C 0.287 176.199 176.094 -0.304 0.000 1.239 385 V CA -0.216 61.960 62.300 -0.207 0.000 1.117 385 V CB -0.329 31.387 31.823 -0.178 0.000 0.818 385 V HN 0.386 nan 8.190 nan 0.000 0.451 386 I N 3.082 123.403 120.570 -0.414 0.000 2.662 386 I HA 0.181 4.346 4.170 -0.009 0.000 0.285 386 I C -1.517 174.321 176.117 -0.465 0.000 1.161 386 I CA -1.739 59.203 61.300 -0.598 0.000 1.415 386 I CB -0.380 37.102 38.000 -0.863 0.000 1.385 386 I HN 0.206 nan 8.210 nan 0.000 0.552 387 P HA 0.054 nan 4.420 nan 0.000 0.273 387 P C -0.466 176.735 177.300 -0.166 0.000 1.252 387 P CA -0.238 62.646 63.100 -0.360 0.000 0.809 387 P CB 0.552 31.957 31.700 -0.491 0.000 1.017 388 A N 0.348 123.158 122.820 -0.017 0.000 2.328 388 A HA 0.541 4.856 4.320 -0.009 0.000 0.284 388 A C 1.072 178.770 177.584 0.189 0.000 1.160 388 A CA 0.372 52.445 52.037 0.059 0.000 0.818 388 A CB -0.641 18.374 19.000 0.025 0.000 1.087 388 A HN 0.810 nan 8.150 nan 0.000 0.504 389 G N 0.838 109.743 108.800 0.175 0.000 2.184 389 G HA2 -0.163 3.792 3.960 -0.009 0.000 0.206 389 G HA3 -0.163 3.792 3.960 -0.009 0.000 0.206 389 G C -0.185 174.796 174.900 0.136 0.000 0.995 389 G CA -0.147 45.037 45.100 0.140 0.000 0.651 389 G HN 0.561 nan 8.290 nan 0.000 0.511 390 F N 0.791 120.739 119.950 -0.004 0.000 2.394 390 F HA 0.655 5.177 4.527 -0.009 0.000 0.340 390 F C 0.625 176.507 175.800 0.136 0.000 1.105 390 F CA -0.977 57.056 58.000 0.055 0.000 1.124 390 F CB 1.968 40.964 39.000 -0.008 0.000 1.145 390 F HN -0.020 nan 8.300 nan 0.000 0.505 391 V N 1.866 121.977 119.914 0.328 0.000 2.495 391 V HA 0.304 4.419 4.120 -0.009 0.000 0.298 391 V C -0.231 176.122 176.094 0.432 0.000 1.031 391 V CA -1.304 61.190 62.300 0.322 0.000 0.871 391 V CB 1.671 33.581 31.823 0.144 0.000 0.988 391 V HN 0.854 nan 8.190 nan 0.000 0.432 392 T N 1.753 116.566 114.554 0.431 0.000 2.891 392 T HA 0.175 4.520 4.350 -0.009 0.000 0.296 392 T C 0.505 175.181 174.700 -0.039 0.000 1.025 392 T CA 0.670 62.772 62.100 0.002 0.000 1.149 392 T CB 0.943 69.816 68.868 0.009 0.000 1.007 392 T HN 0.777 nan 8.240 nan 0.000 0.528 393 S N 2.093 117.696 115.700 -0.162 0.000 4.422 393 S HA 0.741 5.206 4.470 -0.009 0.000 0.210 393 S C 0.796 175.355 174.600 -0.068 0.000 1.082 393 S CA -0.117 58.048 58.200 -0.058 0.000 1.813 393 S CB -0.085 63.104 63.200 -0.018 0.000 0.877 393 S HN 1.302 nan 8.310 nan 0.000 0.755 394 A N 0.648 123.433 122.820 -0.060 0.000 2.536 394 A HA 0.497 4.812 4.320 -0.009 0.000 0.234 394 A C -0.109 177.385 177.584 -0.149 0.000 1.076 394 A CA 1.042 53.032 52.037 -0.080 0.000 0.769 394 A CB -0.797 18.218 19.000 0.026 0.000 1.020 394 A HN 1.249 nan 8.150 nan 0.000 0.508 395 H N -2.440 116.441 119.070 -0.315 0.000 3.005 395 H HA 0.648 5.199 4.556 -0.008 0.000 0.311 395 H C -0.458 174.408 175.328 -0.769 0.000 1.366 395 H CA -0.256 55.380 56.048 -0.688 0.000 1.210 395 H CB 0.257 29.737 29.762 -0.470 0.000 1.894 395 H HN 1.479 nan 8.280 nan 0.000 0.520 396 G N 0.401 108.604 108.800 -0.995 0.000 2.500 396 G HA2 0.238 4.193 3.960 -0.009 0.000 0.299 396 G HA3 0.238 4.193 3.960 -0.009 0.000 0.299 396 G C -1.377 173.440 174.900 -0.139 0.000 1.242 396 G CA -1.230 43.643 45.100 -0.379 0.000 0.859 396 G HN 0.736 nan 8.290 nan 0.000 0.481 397 N N 1.775 120.570 118.700 0.159 0.000 2.411 397 N HA 0.261 4.996 4.740 -0.009 0.000 0.265 397 N C -0.291 175.368 175.510 0.248 0.000 1.266 397 N CA 0.676 53.830 53.050 0.174 0.000 0.889 397 N CB 0.284 38.878 38.487 0.178 0.000 1.069 397 N HN 0.473 nan 8.380 nan 0.000 0.476 398 D N 0.591 121.076 120.400 0.142 0.000 2.782 398 D HA -0.269 4.366 4.640 -0.009 0.000 0.231 398 D C -0.806 175.637 176.300 0.238 0.000 1.163 398 D CA 1.261 55.351 54.000 0.149 0.000 0.680 398 D CB -1.335 39.542 40.800 0.128 0.000 1.062 398 D HN 0.635 nan 8.370 nan 0.000 0.425 399 Y N -2.759 117.568 120.300 0.045 0.000 2.624 399 Y HA 0.688 5.233 4.550 -0.009 0.000 0.334 399 Y C -1.580 174.319 175.900 -0.001 0.000 1.155 399 Y CA -0.857 57.267 58.100 0.040 0.000 1.046 399 Y CB 0.982 39.465 38.460 0.039 0.000 1.316 399 Y HN 0.096 nan 8.280 nan 0.000 0.457 400 A N 1.696 124.457 122.820 -0.099 0.000 2.594 400 A HA 0.754 5.069 4.320 -0.009 0.000 0.296 400 A C -2.206 175.174 177.584 -0.341 0.000 1.061 400 A CA -0.585 51.223 52.037 -0.381 0.000 0.689 400 A CB 1.289 19.935 19.000 -0.591 0.000 1.280 400 A HN 1.051 nan 8.150 nan 0.000 0.406 401 V N 1.029 120.710 119.914 -0.388 0.000 2.919 401 V HA 0.738 4.853 4.120 -0.009 0.000 0.316 401 V C -0.800 175.083 176.094 -0.350 0.000 1.077 401 V CA -0.621 61.569 62.300 -0.184 0.000 0.977 401 V CB 1.988 33.829 31.823 0.030 0.000 1.039 401 V HN 0.842 nan 8.190 nan 0.000 0.441 402 W N 0.850 122.258 121.300 0.180 0.000 3.032 402 W HA 0.662 5.317 4.660 -0.009 0.000 0.335 402 W C -0.509 176.170 176.519 0.267 0.000 1.154 402 W CA -0.492 56.996 57.345 0.239 0.000 1.204 402 W CB 2.254 31.908 29.460 0.323 0.000 1.416 402 W HN 0.611 nan 8.180 nan 0.000 0.521 403 E N 1.360 121.759 120.200 0.331 0.000 2.416 403 E HA 0.527 4.872 4.350 -0.009 0.000 0.273 403 E C -0.904 175.407 176.600 -0.482 0.000 0.935 403 E CA -1.047 55.321 56.400 -0.054 0.000 0.784 403 E CB 4.106 33.791 29.700 -0.025 0.000 1.301 403 E HN 0.175 nan 8.360 nan 0.000 0.454 404 K N 0.000 119.922 120.400 -0.797 0.000 2.780 404 K HA 0.000 4.315 4.320 -0.009 0.000 0.191 404 K CA 0.000 55.836 56.287 -0.752 0.000 0.838 404 K CB 0.000 31.696 32.500 -1.340 0.000 1.064 404 K HN 0.000 nan 8.250 nan 0.000 0.543