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 1r11_1_B DATA FIRST_RESID 3 DATA SEQUENCE GGDFAVVKAK KSLERRGFGV KRGDKIYLHP LEVVYLQIKG IESFGELEDV DATA SEQUENCE LSWAESRMED FSTYYFVYED LRDRGNKVKI QGEFLLTKKP YLPISERKTI DATA SEQUENCE RMEEIAEKAR NFDELRLAVV DEESEITYFR VYEPDMMGEQ KEELPEIAGV DATA SEQUENCE LSDEYVITKQ TEIFSRYFYG SEKGDLVTLS LIESLYLLDL GKLNLLNADR DATA SEQUENCE EELVKRAREV ERNFDRRYEV YRNLKERGFV VKTGFKFGSE FRVYRKVESV DATA SEQUENCE DDLPHSEYLV DIADSREIRL IDLARAVRLA QNVRKRMVFA YGKNYLCFER DATA SEQUENCE VKV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 175.116 174.900 0.360 0.000 0.946 3 G CA 0.000 45.224 45.100 0.207 0.000 0.502 4 G N -0.474 108.541 108.800 0.359 0.000 2.525 4 G HA2 0.104 4.063 3.960 -0.000 0.000 0.685 4 G HA3 0.104 4.063 3.960 -0.000 0.000 0.685 4 G C -0.175 174.833 174.900 0.181 0.000 1.290 4 G CA 0.326 45.579 45.100 0.255 0.000 0.915 4 G HN 0.747 nan 8.290 nan 0.000 0.548 5 D N -0.574 119.916 120.400 0.150 0.000 2.349 5 D HA 0.317 4.957 4.640 -0.000 0.000 0.214 5 D C 0.184 176.489 176.300 0.007 0.000 1.063 5 D CA 0.815 54.824 54.000 0.016 0.000 0.847 5 D CB 0.435 41.218 40.800 -0.030 0.000 0.933 5 D HN 0.136 nan 8.370 nan 0.000 0.513 6 F N 0.396 120.404 119.950 0.096 0.000 2.706 6 F HA 0.537 5.065 4.527 0.000 0.000 0.328 6 F C -0.508 175.489 175.800 0.330 0.000 1.123 6 F CA -1.144 56.963 58.000 0.178 0.000 0.978 6 F CB 1.431 40.532 39.000 0.168 0.000 1.404 6 F HN -0.311 nan 8.300 nan 0.000 0.497 7 A N 1.010 124.119 122.820 0.483 0.000 2.324 7 A HA 0.742 5.062 4.320 -0.000 0.000 0.330 7 A C -1.623 176.124 177.584 0.272 0.000 1.165 7 A CA -0.699 51.479 52.037 0.236 0.000 0.813 7 A CB 1.480 20.424 19.000 -0.093 0.000 1.197 7 A HN 0.571 nan 8.150 nan 0.000 0.484 8 V N 3.300 123.301 119.914 0.145 0.000 2.656 8 V HA 0.769 4.888 4.120 -0.000 0.000 0.307 8 V C -0.536 175.560 176.094 0.003 0.000 1.051 8 V CA 0.037 62.346 62.300 0.015 0.000 0.893 8 V CB 1.762 33.537 31.823 -0.080 0.000 0.999 8 V HN 1.463 nan 8.190 nan 0.000 0.426 9 V N 2.882 122.763 119.914 -0.055 0.000 3.203 9 V HA 0.643 4.763 4.120 -0.000 0.000 0.305 9 V C -0.695 175.369 176.094 -0.050 0.000 1.361 9 V CA -1.283 61.010 62.300 -0.011 0.000 1.066 9 V CB 1.820 33.677 31.823 0.056 0.000 1.085 9 V HN 0.944 nan 8.190 nan 0.000 0.456 10 K N 1.569 121.950 120.400 -0.033 0.000 2.276 10 K HA 0.698 5.018 4.320 -0.000 0.000 0.283 10 K C 0.218 176.807 176.600 -0.018 0.000 1.044 10 K CA 0.195 56.462 56.287 -0.034 0.000 0.944 10 K CB 1.372 33.853 32.500 -0.031 0.000 1.012 10 K HN 1.463 nan 8.250 nan 0.000 0.472 11 A N 5.305 128.116 122.820 -0.015 0.000 2.524 11 A HA 0.046 4.365 4.320 -0.000 0.000 0.271 11 A C -0.460 177.134 177.584 0.016 0.000 1.097 11 A CA 0.147 52.189 52.037 0.007 0.000 0.791 11 A CB -0.138 18.866 19.000 0.006 0.000 1.028 11 A HN 0.632 nan 8.150 nan 0.000 0.518 12 K N 1.836 122.255 120.400 0.030 0.000 2.098 12 K HA 0.230 4.550 4.320 -0.000 0.000 0.258 12 K C 1.021 177.652 176.600 0.051 0.000 0.973 12 K CA -0.567 55.739 56.287 0.032 0.000 0.898 12 K CB 1.606 34.121 32.500 0.025 0.000 1.057 12 K HN 0.749 nan 8.250 nan 0.000 0.447 13 K N 0.010 120.438 120.400 0.047 0.000 2.365 13 K HA -0.063 4.257 4.320 -0.000 0.000 0.197 13 K C 1.153 177.799 176.600 0.077 0.000 1.042 13 K CA 1.250 57.571 56.287 0.057 0.000 0.987 13 K CB 0.139 32.665 32.500 0.043 0.000 0.779 13 K HN 0.427 nan 8.250 nan 0.000 0.484 14 S N 0.237 115.983 115.700 0.077 0.000 2.561 14 S HA 0.041 4.511 4.470 -0.000 0.000 0.225 14 S C 1.678 176.375 174.600 0.161 0.000 0.977 14 S CA 0.100 58.361 58.200 0.101 0.000 0.926 14 S CB -0.268 62.976 63.200 0.073 0.000 0.769 14 S HN 0.350 nan 8.310 nan 0.000 0.533 15 L N 0.559 121.874 121.223 0.153 0.000 2.189 15 L HA 0.164 4.504 4.340 -0.000 0.000 0.199 15 L C 2.819 179.853 176.870 0.274 0.000 1.074 15 L CA 0.957 55.943 54.840 0.244 0.000 0.783 15 L CB -0.638 41.522 42.059 0.168 0.000 0.955 15 L HN 0.303 nan 8.230 nan 0.000 0.460 16 E N 0.837 121.132 120.200 0.159 0.000 2.086 16 E HA -0.286 4.064 4.350 -0.000 0.000 0.200 16 E C 1.972 178.639 176.600 0.112 0.000 1.012 16 E CA 1.822 58.297 56.400 0.125 0.000 0.812 16 E CB -0.135 29.616 29.700 0.086 0.000 0.743 16 E HN 0.437 nan 8.360 nan 0.000 0.453 17 R N -0.029 120.535 120.500 0.106 0.000 2.313 17 R HA 0.115 4.455 4.340 -0.000 0.000 0.199 17 R C 1.487 177.830 176.300 0.072 0.000 0.958 17 R CA 0.497 56.641 56.100 0.075 0.000 1.047 17 R CB 0.346 30.686 30.300 0.067 0.000 0.955 17 R HN -0.147 nan 8.270 nan 0.000 0.481 18 R N 0.003 120.573 120.500 0.116 0.000 2.437 18 R HA 0.268 4.608 4.340 -0.000 0.000 0.257 18 R C 0.557 176.747 176.300 -0.184 0.000 0.927 18 R CA 0.144 56.272 56.100 0.046 0.000 1.078 18 R CB 0.683 31.162 30.300 0.297 0.000 1.161 18 R HN 0.464 nan 8.270 nan 0.000 0.529 19 G N 0.562 109.333 108.800 -0.047 0.000 2.179 19 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.257 19 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.257 19 G C -0.175 174.671 174.900 -0.090 0.000 1.010 19 G CA 0.103 45.157 45.100 -0.076 0.000 0.736 19 G HN 0.271 nan 8.290 nan 0.000 0.513 20 F N 1.057 121.073 119.950 0.110 0.000 2.424 20 F HA 0.515 5.042 4.527 -0.001 0.000 0.356 20 F C 1.275 177.174 175.800 0.164 0.000 1.110 20 F CA 0.760 58.852 58.000 0.154 0.000 1.161 20 F CB 1.301 40.405 39.000 0.173 0.000 1.115 20 F HN 0.760 nan 8.300 nan 0.000 0.507 21 G N 1.691 110.716 108.800 0.374 0.000 2.796 21 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.571 21 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.571 21 G C -1.766 173.291 174.900 0.262 0.000 1.370 21 G CA -1.004 44.299 45.100 0.338 0.000 0.856 21 G HN 0.653 nan 8.290 nan 0.000 0.538 22 V N 1.692 121.766 119.914 0.267 0.000 2.380 22 V HA 0.444 4.564 4.120 -0.000 0.000 0.286 22 V C 0.711 176.919 176.094 0.189 0.000 1.015 22 V CA -0.895 61.526 62.300 0.201 0.000 0.834 22 V CB 1.463 33.390 31.823 0.173 0.000 1.009 22 V HN 0.861 nan 8.190 nan 0.000 0.428 23 K N 4.012 124.493 120.400 0.135 0.000 2.414 23 K HA 0.397 4.716 4.320 -0.000 0.000 0.272 23 K C -0.310 176.356 176.600 0.109 0.000 0.993 23 K CA -0.156 56.190 56.287 0.099 0.000 0.964 23 K CB 0.618 33.163 32.500 0.075 0.000 0.925 23 K HN 0.632 nan 8.250 nan 0.000 0.487 24 R N 1.506 122.057 120.500 0.085 0.000 2.585 24 R HA 0.235 4.575 4.340 -0.000 0.000 0.288 24 R C -0.110 176.221 176.300 0.051 0.000 1.194 24 R CA 0.582 56.746 56.100 0.108 0.000 1.006 24 R CB 1.016 31.474 30.300 0.263 0.000 1.229 24 R HN 0.995 nan 8.270 nan 0.000 0.412 25 G N 3.080 111.904 108.800 0.041 0.000 2.565 25 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.295 25 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.295 25 G C -0.332 174.573 174.900 0.009 0.000 1.165 25 G CA 0.600 45.713 45.100 0.022 0.000 0.977 25 G HN 0.701 nan 8.290 nan 0.000 0.546 26 D N 0.860 121.256 120.400 -0.007 0.000 2.670 26 D HA 0.414 5.053 4.640 -0.000 0.000 0.255 26 D C 0.295 176.571 176.300 -0.041 0.000 1.286 26 D CA -0.094 53.898 54.000 -0.014 0.000 0.830 26 D CB 0.396 41.191 40.800 -0.008 0.000 1.065 26 D HN 0.541 nan 8.370 nan 0.000 0.486 27 K N 0.406 120.761 120.400 -0.075 0.000 2.316 27 K HA 0.547 4.867 4.320 -0.000 0.000 0.251 27 K C -0.816 175.677 176.600 -0.178 0.000 0.934 27 K CA -0.916 55.272 56.287 -0.165 0.000 0.802 27 K CB 2.715 35.036 32.500 -0.298 0.000 1.171 27 K HN 0.000 nan 8.250 nan 0.000 0.426 28 I N 1.959 122.438 120.570 -0.152 0.000 2.441 28 I HA 0.211 4.380 4.170 -0.000 0.000 0.295 28 I C -1.019 175.040 176.117 -0.097 0.000 0.994 28 I CA -0.678 60.596 61.300 -0.044 0.000 1.144 28 I CB 0.908 38.950 38.000 0.069 0.000 1.314 28 I HN 0.415 nan 8.210 nan 0.000 0.445 29 Y N 6.834 127.217 120.300 0.138 0.000 2.504 29 Y HA 0.432 4.982 4.550 -0.001 0.000 0.339 29 Y C -0.294 175.852 175.900 0.410 0.000 0.974 29 Y CA -0.411 57.809 58.100 0.199 0.000 1.232 29 Y CB 0.666 39.100 38.460 -0.042 0.000 1.108 29 Y HN 0.270 nan 8.280 nan 0.000 0.509 30 L N 4.400 125.933 121.223 0.516 0.000 2.290 30 L HA 0.226 4.566 4.340 -0.000 0.000 0.284 30 L C 0.572 177.651 176.870 0.348 0.000 1.078 30 L CA -0.559 54.529 54.840 0.414 0.000 0.815 30 L CB 0.533 42.737 42.059 0.242 0.000 1.162 30 L HN 0.582 nan 8.230 nan 0.000 0.435 31 H N 5.644 124.793 119.070 0.132 0.000 2.790 31 H HA 0.065 4.621 4.556 -0.001 0.000 0.358 31 H C -1.844 173.441 175.328 -0.072 0.000 1.103 31 H CA -1.356 54.584 56.048 -0.180 0.000 1.426 31 H CB 1.767 31.455 29.762 -0.124 0.000 1.424 31 H HN 0.362 nan 8.280 nan 0.000 0.599 32 P HA -0.196 nan 4.420 nan 0.000 0.216 32 P C 1.804 179.263 177.300 0.265 0.000 1.154 32 P CA 1.346 64.438 63.100 -0.014 0.000 0.865 32 P CB 0.186 31.647 31.700 -0.399 0.000 0.789 33 L N -0.906 120.558 121.223 0.402 0.000 2.012 33 L HA -0.213 4.126 4.340 -0.000 0.000 0.210 33 L C 2.513 179.408 176.870 0.042 0.000 1.073 33 L CA 1.730 56.632 54.840 0.103 0.000 0.748 33 L CB -0.984 40.776 42.059 -0.498 0.000 0.891 33 L HN -0.033 nan 8.230 nan 0.000 0.431 34 E N -0.444 119.779 120.200 0.038 0.000 2.012 34 E HA -0.232 4.118 4.350 -0.000 0.000 0.197 34 E C 2.186 178.951 176.600 0.274 0.000 1.007 34 E CA 1.957 58.529 56.400 0.286 0.000 0.816 34 E CB -0.199 29.709 29.700 0.345 0.000 0.762 34 E HN 0.177 nan 8.360 nan 0.000 0.451 35 V N 0.623 120.604 119.914 0.112 0.000 2.218 35 V HA -0.371 3.749 4.120 -0.000 0.000 0.251 35 V C 2.365 178.475 176.094 0.027 0.000 1.057 35 V CA 2.144 64.345 62.300 -0.165 0.000 1.022 35 V CB -0.924 30.617 31.823 -0.471 0.000 0.645 35 V HN 0.196 nan 8.190 nan 0.000 0.451 36 V N -0.841 119.129 119.914 0.094 0.000 2.277 36 V HA -0.387 3.733 4.120 -0.000 0.000 0.253 36 V C 2.143 178.381 176.094 0.241 0.000 1.067 36 V CA 2.878 65.238 62.300 0.099 0.000 1.047 36 V CB -1.039 30.793 31.823 0.015 0.000 0.649 36 V HN 0.650 nan 8.190 nan 0.000 0.447 37 Y N 0.305 120.843 120.300 0.397 0.000 2.070 37 Y HA -0.258 4.292 4.550 -0.000 0.000 0.280 37 Y C 2.396 178.478 175.900 0.303 0.000 1.148 37 Y CA 1.856 60.276 58.100 0.534 0.000 1.125 37 Y CB -0.347 38.556 38.460 0.737 0.000 0.975 37 Y HN 0.084 nan 8.280 nan 0.000 0.492 38 L N 0.022 121.491 121.223 0.409 0.000 2.030 38 L HA -0.378 3.962 4.340 -0.000 0.000 0.222 38 L C 2.575 179.523 176.870 0.130 0.000 1.082 38 L CA 2.220 57.164 54.840 0.174 0.000 0.785 38 L CB -0.842 41.331 42.059 0.190 0.000 0.895 38 L HN 0.391 nan 8.230 nan 0.000 0.439 39 Q N 0.479 120.399 119.800 0.200 0.000 1.941 39 Q HA -0.200 4.140 4.340 -0.000 0.000 0.201 39 Q C 2.073 178.105 176.000 0.052 0.000 0.982 39 Q CA 1.820 57.714 55.803 0.150 0.000 0.839 39 Q CB -0.425 28.427 28.738 0.190 0.000 0.904 39 Q HN 0.402 nan 8.270 nan 0.000 0.427 40 I N 0.295 120.889 120.570 0.040 0.000 2.236 40 I HA -0.294 3.875 4.170 -0.000 0.000 0.249 40 I C 1.934 178.033 176.117 -0.031 0.000 1.102 40 I CA 1.425 62.736 61.300 0.018 0.000 1.365 40 I CB -0.093 37.944 38.000 0.061 0.000 1.051 40 I HN 0.172 nan 8.210 nan 0.000 0.420 41 K N 0.326 120.659 120.400 -0.113 0.000 2.486 41 K HA 0.092 4.412 4.320 -0.000 0.000 0.194 41 K C 1.099 177.662 176.600 -0.063 0.000 1.033 41 K CA 0.825 57.015 56.287 -0.161 0.000 1.004 41 K CB 0.045 32.333 32.500 -0.353 0.000 0.798 41 K HN 0.394 nan 8.250 nan 0.000 0.495 42 G N 0.181 108.960 108.800 -0.036 0.000 2.132 42 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.234 42 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.234 42 G C 0.613 175.496 174.900 -0.029 0.000 0.989 42 G CA 0.294 45.379 45.100 -0.025 0.000 0.676 42 G HN 0.229 nan 8.290 nan 0.000 0.522 43 I N -0.656 119.896 120.570 -0.030 0.000 3.265 43 I HA 0.279 4.449 4.170 -0.000 0.000 0.282 43 I C 1.042 177.113 176.117 -0.076 0.000 1.207 43 I CA 1.029 62.307 61.300 -0.036 0.000 1.449 43 I CB 0.208 38.192 38.000 -0.027 0.000 1.121 43 I HN 0.293 nan 8.210 nan 0.000 0.442 44 E N -0.727 119.415 120.200 -0.098 0.000 2.412 44 E HA 0.357 4.706 4.350 -0.000 0.000 0.279 44 E C -1.267 175.147 176.600 -0.310 0.000 0.984 44 E CA -0.225 56.036 56.400 -0.233 0.000 0.788 44 E CB 2.651 32.173 29.700 -0.297 0.000 1.277 44 E HN -0.191 nan 8.360 nan 0.000 0.455 45 S N 1.177 116.600 115.700 -0.462 0.000 2.454 45 S HA 0.492 4.962 4.470 -0.000 0.000 0.306 45 S C -0.804 173.374 174.600 -0.703 0.000 1.100 45 S CA -0.425 57.540 58.200 -0.392 0.000 1.087 45 S CB 0.310 63.391 63.200 -0.198 0.000 1.019 45 S HN 0.464 nan 8.310 nan 0.000 0.480 46 F N 2.274 122.157 119.950 -0.112 0.000 2.706 46 F HA 0.493 5.019 4.527 -0.001 0.000 0.313 46 F C 1.396 177.108 175.800 -0.147 0.000 1.096 46 F CA 0.276 58.182 58.000 -0.157 0.000 1.219 46 F CB 0.679 39.539 39.000 -0.233 0.000 1.051 46 F HN 0.815 nan 8.300 nan 0.000 0.568 47 G N -0.186 108.620 108.800 0.011 0.000 2.204 47 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.153 47 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.153 47 G C -1.308 173.589 174.900 -0.006 0.000 1.295 47 G CA -0.946 44.145 45.100 -0.016 0.000 1.257 47 G HN -0.134 nan 8.290 nan 0.000 0.495 48 E N 0.718 120.913 120.200 -0.009 0.000 2.259 48 E HA 0.495 4.845 4.350 -0.000 0.000 0.281 48 E C 1.350 177.951 176.600 0.002 0.000 1.027 48 E CA -0.668 55.730 56.400 -0.005 0.000 0.838 48 E CB 1.536 31.232 29.700 -0.008 0.000 1.066 48 E HN 0.530 nan 8.360 nan 0.000 0.401 49 L N 4.039 125.266 121.223 0.007 0.000 2.043 49 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 49 L C 1.905 178.776 176.870 0.002 0.000 1.075 49 L CA 2.034 56.880 54.840 0.010 0.000 0.752 49 L CB -0.175 41.894 42.059 0.017 0.000 0.891 49 L HN 0.703 nan 8.230 nan 0.000 0.432 50 E N -1.108 119.095 120.200 0.004 0.000 2.110 50 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 50 E C 1.610 178.206 176.600 -0.006 0.000 0.988 50 E CA 1.329 57.730 56.400 0.002 0.000 0.804 50 E CB 0.004 29.708 29.700 0.006 0.000 0.745 50 E HN 0.570 nan 8.360 nan 0.000 0.458 51 D N -0.247 120.149 120.400 -0.006 0.000 2.091 51 D HA -0.109 4.531 4.640 -0.000 0.000 0.199 51 D C 2.074 178.374 176.300 0.001 0.000 0.980 51 D CA 0.895 54.892 54.000 -0.005 0.000 0.831 51 D CB -0.082 40.708 40.800 -0.016 0.000 0.987 51 D HN 0.047 nan 8.370 nan 0.000 0.460 52 V N 1.374 121.276 119.914 -0.019 0.000 2.287 52 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 52 V C 2.740 178.828 176.094 -0.011 0.000 1.053 52 V CA 1.106 63.389 62.300 -0.029 0.000 1.027 52 V CB -0.469 31.329 31.823 -0.042 0.000 0.646 52 V HN 0.257 nan 8.190 nan 0.000 0.447 53 L N 0.697 121.876 121.223 -0.072 0.000 2.012 53 L HA -0.220 4.119 4.340 -0.000 0.000 0.210 53 L C 2.805 179.551 176.870 -0.207 0.000 1.073 53 L CA 2.268 57.003 54.840 -0.175 0.000 0.748 53 L CB -0.868 41.146 42.059 -0.076 0.000 0.891 53 L HN 0.612 nan 8.230 nan 0.000 0.431 54 S N -0.871 114.778 115.700 -0.085 0.000 2.382 54 S HA -0.269 4.201 4.470 -0.000 0.000 0.228 54 S C 1.742 176.291 174.600 -0.085 0.000 1.027 54 S CA 1.027 59.182 58.200 -0.075 0.000 0.991 54 S CB -0.709 62.478 63.200 -0.022 0.000 0.823 54 S HN 0.574 nan 8.310 nan 0.000 0.469 55 W N 2.279 123.438 121.300 -0.236 0.000 2.354 55 W HA 0.064 4.723 4.660 -0.001 0.000 0.315 55 W C 2.576 178.887 176.519 -0.347 0.000 1.206 55 W CA 1.704 58.903 57.345 -0.244 0.000 1.290 55 W CB -0.740 28.595 29.460 -0.208 0.000 1.152 55 W HN 0.365 nan 8.180 nan 0.000 0.489 56 A N 0.225 122.793 122.820 -0.421 0.000 1.902 56 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 56 A C 1.812 178.859 177.584 -0.895 0.000 1.181 56 A CA 1.926 53.439 52.037 -0.874 0.000 0.623 56 A CB -0.973 17.405 19.000 -1.038 0.000 0.818 56 A HN 0.485 nan 8.150 nan 0.000 0.443 57 E N 0.288 120.002 120.200 -0.810 0.000 2.033 57 E HA -0.182 4.168 4.350 -0.000 0.000 0.199 57 E C 2.000 178.413 176.600 -0.312 0.000 1.011 57 E CA 1.847 57.977 56.400 -0.448 0.000 0.815 57 E CB -0.179 29.357 29.700 -0.273 0.000 0.755 57 E HN 0.749 nan 8.360 nan 0.000 0.451 58 S N 0.409 115.911 115.700 -0.329 0.000 2.650 58 S HA 0.043 4.513 4.470 -0.000 0.000 0.219 58 S C 0.950 175.360 174.600 -0.316 0.000 0.960 58 S CA -0.080 57.969 58.200 -0.251 0.000 0.925 58 S CB -0.151 62.938 63.200 -0.186 0.000 0.775 58 S HN 0.218 nan 8.310 nan 0.000 0.525 59 R N 1.019 121.249 120.500 -0.451 0.000 2.748 59 R HA 0.605 4.944 4.340 -0.000 0.000 0.395 59 R C -0.375 175.701 176.300 -0.374 0.000 1.128 59 R CA -0.257 55.575 56.100 -0.446 0.000 1.042 59 R CB -0.358 29.579 30.300 -0.606 0.000 1.392 59 R HN 0.525 nan 8.270 nan 0.000 0.582 60 M N -0.213 119.236 119.600 -0.252 0.000 2.447 60 M HA 0.248 4.728 4.480 -0.000 0.000 0.292 60 M C -2.033 174.213 176.300 -0.090 0.000 1.083 60 M CA -0.387 54.805 55.300 -0.179 0.000 0.907 60 M CB 2.495 34.998 32.600 -0.163 0.000 1.829 60 M HN 0.120 nan 8.290 nan 0.000 0.518 61 E N 2.251 122.392 120.200 -0.098 0.000 2.349 61 E HA 0.180 4.529 4.350 -0.000 0.000 0.265 61 E C -0.626 175.983 176.600 0.015 0.000 1.064 61 E CA 0.136 56.513 56.400 -0.037 0.000 0.886 61 E CB 0.686 30.364 29.700 -0.037 0.000 1.036 61 E HN 0.798 nan 8.360 nan 0.000 0.413 62 D N 2.749 123.199 120.400 0.082 0.000 2.704 62 D HA -0.262 4.378 4.640 -0.000 0.000 0.232 62 D C 0.466 176.882 176.300 0.194 0.000 1.183 62 D CA 0.610 54.700 54.000 0.149 0.000 0.647 62 D CB -0.950 39.954 40.800 0.173 0.000 1.013 62 D HN 0.462 nan 8.370 nan 0.000 0.415 63 F N 1.778 121.740 119.950 0.021 0.000 2.046 63 F HA -0.311 4.216 4.527 -0.001 0.000 0.297 63 F C 2.513 178.351 175.800 0.063 0.000 1.123 63 F CA 2.423 60.428 58.000 0.008 0.000 1.199 63 F CB -0.520 38.433 39.000 -0.078 0.000 0.972 63 F HN 0.167 nan 8.300 nan 0.000 0.474 64 S N -0.440 115.176 115.700 -0.139 0.000 2.370 64 S HA -0.289 4.181 4.470 -0.000 0.000 0.226 64 S C 2.155 176.594 174.600 -0.269 0.000 1.033 64 S CA 1.945 59.944 58.200 -0.334 0.000 1.011 64 S CB -1.820 61.443 63.200 0.104 0.000 0.852 64 S HN 0.757 nan 8.310 nan 0.000 0.457 65 T N -0.638 113.915 114.554 -0.002 0.000 2.668 65 T HA -0.107 4.243 4.350 -0.000 0.000 0.262 65 T C 1.682 176.368 174.700 -0.023 0.000 1.045 65 T CA 1.128 63.268 62.100 0.067 0.000 1.152 65 T CB -1.115 67.800 68.868 0.079 0.000 0.864 65 T HN 0.382 nan 8.240 nan 0.000 0.419 66 Y N 0.388 120.622 120.300 -0.109 0.000 2.193 66 Y HA -0.107 4.443 4.550 -0.000 0.000 0.285 66 Y C 2.485 178.280 175.900 -0.176 0.000 1.166 66 Y CA 1.510 59.550 58.100 -0.100 0.000 1.181 66 Y CB -0.901 37.513 38.460 -0.077 0.000 0.976 66 Y HN 0.345 nan 8.280 nan 0.000 0.520 67 Y N -0.491 119.566 120.300 -0.405 0.000 2.053 67 Y HA -0.333 4.216 4.550 -0.002 0.000 0.277 67 Y C 2.040 177.785 175.900 -0.257 0.000 1.159 67 Y CA 1.716 59.488 58.100 -0.547 0.000 1.125 67 Y CB -1.057 36.683 38.460 -1.200 0.000 0.969 67 Y HN 0.099 nan 8.280 nan 0.000 0.492 68 F N -1.500 118.306 119.950 -0.240 0.000 2.234 68 F HA -0.196 4.333 4.527 0.005 0.000 0.299 68 F C 2.335 178.006 175.800 -0.215 0.000 1.087 68 F CA 0.981 58.833 58.000 -0.246 0.000 1.340 68 F CB -0.676 38.278 39.000 -0.077 0.000 1.031 68 F HN -0.116 nan 8.300 nan 0.000 0.500 69 V N -0.589 119.317 119.914 -0.013 0.000 2.307 69 V HA -0.331 3.789 4.120 -0.000 0.000 0.245 69 V C 2.045 178.097 176.094 -0.069 0.000 1.045 69 V CA 1.906 64.183 62.300 -0.037 0.000 1.024 69 V CB -0.858 30.933 31.823 -0.054 0.000 0.651 69 V HN 0.365 nan 8.190 nan 0.000 0.449 70 Y N 1.171 121.348 120.300 -0.206 0.000 2.097 70 Y HA -0.308 4.241 4.550 -0.001 0.000 0.282 70 Y C 2.731 178.497 175.900 -0.223 0.000 1.152 70 Y CA 2.444 60.421 58.100 -0.206 0.000 1.136 70 Y CB -0.294 38.067 38.460 -0.165 0.000 0.975 70 Y HN 0.375 nan 8.280 nan 0.000 0.498 71 E N -0.283 119.791 120.200 -0.210 0.000 2.058 71 E HA -0.313 4.037 4.350 -0.000 0.000 0.194 71 E C 1.862 178.432 176.600 -0.050 0.000 0.997 71 E CA 1.783 58.131 56.400 -0.087 0.000 0.801 71 E CB -0.395 29.144 29.700 -0.268 0.000 0.746 71 E HN 0.627 nan 8.360 nan 0.000 0.450 72 D N -0.148 120.211 120.400 -0.067 0.000 2.104 72 D HA -0.168 4.472 4.640 -0.000 0.000 0.194 72 D C 2.163 178.397 176.300 -0.111 0.000 0.994 72 D CA 1.359 55.340 54.000 -0.031 0.000 0.830 72 D CB -0.096 40.719 40.800 0.025 0.000 0.959 72 D HN 0.205 nan 8.370 nan 0.000 0.452 73 L N -0.033 121.054 121.223 -0.227 0.000 1.970 73 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 73 L C 2.824 179.488 176.870 -0.343 0.000 1.071 73 L CA 1.208 55.843 54.840 -0.342 0.000 0.751 73 L CB -0.579 41.200 42.059 -0.467 0.000 0.889 73 L HN 0.068 nan 8.230 nan 0.000 0.432 74 R N 0.210 120.418 120.500 -0.486 0.000 2.113 74 R HA -0.206 4.134 4.340 -0.000 0.000 0.244 74 R C 1.858 178.054 176.300 -0.174 0.000 1.142 74 R CA 1.932 57.747 56.100 -0.475 0.000 0.953 74 R CB -0.863 28.926 30.300 -0.852 0.000 0.860 74 R HN 0.414 nan 8.270 nan 0.000 0.438 75 D N 0.131 120.515 120.400 -0.026 0.000 2.265 75 D HA -0.140 4.500 4.640 -0.000 0.000 0.208 75 D C 1.352 177.652 176.300 0.000 0.000 0.977 75 D CA 1.022 55.058 54.000 0.059 0.000 0.871 75 D CB -0.113 40.738 40.800 0.084 0.000 0.925 75 D HN 0.269 nan 8.370 nan 0.000 0.485 76 R N -0.639 119.825 120.500 -0.060 0.000 2.335 76 R HA 0.274 4.613 4.340 -0.000 0.000 0.223 76 R C 1.197 177.453 176.300 -0.073 0.000 0.940 76 R CA 0.456 56.517 56.100 -0.065 0.000 1.086 76 R CB 0.322 30.566 30.300 -0.094 0.000 1.073 76 R HN 0.053 nan 8.270 nan 0.000 0.504 77 G N 1.332 110.088 108.800 -0.074 0.000 2.143 77 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.248 77 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.248 77 G C -0.409 174.426 174.900 -0.109 0.000 0.991 77 G CA -0.331 44.725 45.100 -0.072 0.000 0.689 77 G HN 0.353 nan 8.290 nan 0.000 0.522 78 N N 0.720 119.323 118.700 -0.161 0.000 2.498 78 N HA 0.312 5.052 4.740 -0.000 0.000 0.287 78 N C -0.007 175.350 175.510 -0.254 0.000 1.097 78 N CA -0.262 52.676 53.050 -0.186 0.000 0.973 78 N CB 0.933 39.295 38.487 -0.207 0.000 1.153 78 N HN 0.255 nan 8.380 nan 0.000 0.472 79 K N 1.430 121.698 120.400 -0.219 0.000 2.316 79 K HA 0.255 4.575 4.320 -0.000 0.000 0.289 79 K C -0.420 176.045 176.600 -0.226 0.000 1.070 79 K CA -0.373 55.757 56.287 -0.261 0.000 0.928 79 K CB 0.852 33.244 32.500 -0.179 0.000 1.039 79 K HN 0.233 nan 8.250 nan 0.000 0.480 80 V N 3.738 123.484 119.914 -0.280 0.000 2.439 80 V HA 0.220 4.340 4.120 -0.000 0.000 0.282 80 V C 0.279 176.368 176.094 -0.008 0.000 1.039 80 V CA -0.699 61.494 62.300 -0.179 0.000 0.913 80 V CB 1.334 32.932 31.823 -0.374 0.000 0.983 80 V HN 0.606 nan 8.190 nan 0.000 0.460 81 K N 4.076 124.493 120.400 0.028 0.000 2.206 81 K HA 0.648 4.968 4.320 -0.000 0.000 0.264 81 K C -1.163 175.496 176.600 0.098 0.000 0.967 81 K CA -0.621 55.706 56.287 0.067 0.000 0.844 81 K CB 1.364 33.897 32.500 0.055 0.000 1.099 81 K HN 0.542 nan 8.250 nan 0.000 0.441 82 I N 3.153 123.766 120.570 0.071 0.000 2.392 82 I HA 0.235 4.405 4.170 -0.000 0.000 0.295 82 I C -0.652 175.508 176.117 0.071 0.000 0.985 82 I CA -0.301 61.008 61.300 0.014 0.000 1.221 82 I CB 1.763 39.614 38.000 -0.248 0.000 1.366 82 I HN 0.544 nan 8.210 nan 0.000 0.467 83 Q N 5.106 124.973 119.800 0.111 0.000 2.676 83 Q HA 0.466 4.806 4.340 -0.000 0.000 0.223 83 Q C -0.323 175.796 176.000 0.198 0.000 0.807 83 Q CA 0.365 56.264 55.803 0.160 0.000 1.097 83 Q CB 0.753 29.602 28.738 0.185 0.000 1.602 83 Q HN 1.024 nan 8.270 nan 0.000 0.514 84 G N 3.337 112.214 108.800 0.129 0.000 2.574 84 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.286 84 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.286 84 G C 0.367 175.252 174.900 -0.026 0.000 1.212 84 G CA 0.484 45.628 45.100 0.073 0.000 0.979 84 G HN 0.976 nan 8.290 nan 0.000 0.557 85 E N -0.041 120.043 120.200 -0.193 0.000 2.437 85 E HA 0.378 4.727 4.350 -0.000 0.000 0.189 85 E C 0.056 176.563 176.600 -0.156 0.000 1.054 85 E CA -0.118 56.151 56.400 -0.219 0.000 0.874 85 E CB 0.005 29.558 29.700 -0.246 0.000 1.011 85 E HN 0.364 nan 8.360 nan 0.000 0.474 86 F N 1.032 121.107 119.950 0.209 0.000 2.458 86 F HA 0.452 4.979 4.527 -0.001 0.000 0.330 86 F C 0.221 176.123 175.800 0.171 0.000 1.082 86 F CA -1.260 56.838 58.000 0.163 0.000 0.995 86 F CB 1.400 40.433 39.000 0.056 0.000 1.170 86 F HN -0.158 nan 8.300 nan 0.000 0.478 87 L N 3.317 124.769 121.223 0.381 0.000 2.331 87 L HA 0.665 5.004 4.340 -0.000 0.000 0.275 87 L C -0.974 176.024 176.870 0.213 0.000 1.022 87 L CA -0.928 54.064 54.840 0.254 0.000 0.812 87 L CB 1.830 44.010 42.059 0.202 0.000 1.257 87 L HN 0.472 nan 8.230 nan 0.000 0.435 88 L N 1.371 122.668 121.223 0.124 0.000 2.401 88 L HA 0.729 5.069 4.340 -0.000 0.000 0.266 88 L C 0.121 177.007 176.870 0.027 0.000 0.991 88 L CA -0.338 54.549 54.840 0.078 0.000 0.818 88 L CB 2.087 44.169 42.059 0.038 0.000 1.321 88 L HN 0.745 nan 8.230 nan 0.000 0.413 89 T N -3.003 111.579 114.554 0.046 0.000 2.529 89 T HA 0.371 4.720 4.350 -0.000 0.000 0.224 89 T C 0.798 175.502 174.700 0.005 0.000 0.791 89 T CA -0.695 61.401 62.100 -0.007 0.000 1.241 89 T CB 0.562 69.413 68.868 -0.028 0.000 1.554 89 T HN 0.310 nan 8.240 nan 0.000 0.491 90 K N 1.081 121.480 120.400 -0.002 0.000 2.209 90 K HA 0.099 4.419 4.320 -0.000 0.000 0.204 90 K C 0.328 176.913 176.600 -0.024 0.000 1.048 90 K CA 1.122 57.403 56.287 -0.011 0.000 0.940 90 K CB -0.355 32.133 32.500 -0.020 0.000 0.729 90 K HN 0.467 nan 8.250 nan 0.000 0.451 91 K N 0.624 121.019 120.400 -0.008 0.000 2.267 91 K HA 0.323 4.642 4.320 -0.000 0.000 0.246 91 K C -2.720 173.768 176.600 -0.186 0.000 0.954 91 K CA -2.179 54.027 56.287 -0.134 0.000 0.824 91 K CB 1.570 33.940 32.500 -0.217 0.000 1.167 91 K HN -0.186 nan 8.250 nan 0.000 0.431 92 P HA 0.235 nan 4.420 nan 0.000 0.294 92 P C -1.512 175.527 177.300 -0.435 0.000 1.294 92 P CA -0.484 62.332 63.100 -0.473 0.000 0.827 92 P CB 0.488 31.532 31.700 -1.092 0.000 0.992 93 Y N 1.924 122.181 120.300 -0.072 0.000 2.376 93 Y HA 0.481 5.031 4.550 -0.001 0.000 0.340 93 Y C -0.026 175.978 175.900 0.173 0.000 0.965 93 Y CA -1.006 57.132 58.100 0.063 0.000 1.078 93 Y CB 2.040 40.549 38.460 0.081 0.000 1.193 93 Y HN 0.165 nan 8.280 nan 0.000 0.452 94 L N 6.762 128.159 121.223 0.291 0.000 2.301 94 L HA 0.652 4.992 4.340 -0.000 0.000 0.278 94 L C -2.902 173.981 176.870 0.022 0.000 1.022 94 L CA -2.409 52.551 54.840 0.199 0.000 0.854 94 L CB 0.934 43.146 42.059 0.255 0.000 1.226 94 L HN 0.287 nan 8.230 nan 0.000 0.429 95 P HA 0.359 nan 4.420 nan 0.000 0.271 95 P C -0.999 176.146 177.300 -0.258 0.000 1.216 95 P CA 0.157 63.050 63.100 -0.346 0.000 0.776 95 P CB 0.917 32.069 31.700 -0.913 0.000 0.881 96 I N 0.868 121.366 120.570 -0.120 0.000 2.842 96 I HA 0.310 4.480 4.170 -0.000 0.000 0.297 96 I C -0.759 175.345 176.117 -0.021 0.000 1.380 96 I CA -0.693 60.574 61.300 -0.054 0.000 1.018 96 I CB 2.066 40.057 38.000 -0.015 0.000 1.311 96 I HN 0.140 nan 8.210 nan 0.000 0.439 97 S N 4.298 119.999 115.700 0.001 0.000 2.528 97 S HA 0.123 4.593 4.470 -0.000 0.000 0.277 97 S C 1.241 175.845 174.600 0.006 0.000 1.297 97 S CA 0.550 58.759 58.200 0.016 0.000 1.052 97 S CB 0.837 64.056 63.200 0.033 0.000 0.917 97 S HN 0.857 nan 8.310 nan 0.000 0.492 98 E N 4.419 124.624 120.200 0.007 0.000 2.277 98 E HA -0.333 4.017 4.350 -0.000 0.000 0.216 98 E C 1.423 178.018 176.600 -0.009 0.000 1.068 98 E CA 1.981 58.382 56.400 0.002 0.000 0.866 98 E CB -0.148 29.554 29.700 0.003 0.000 0.749 98 E HN 0.783 nan 8.360 nan 0.000 0.465 99 R N 0.120 120.619 120.500 -0.002 0.000 2.299 99 R HA 0.135 4.474 4.340 -0.000 0.000 0.197 99 R C 0.504 176.795 176.300 -0.015 0.000 0.971 99 R CA 0.219 56.315 56.100 -0.007 0.000 1.030 99 R CB 0.154 30.457 30.300 0.005 0.000 0.932 99 R HN -0.048 nan 8.270 nan 0.000 0.477 100 K N 0.590 120.978 120.400 -0.019 0.000 2.098 100 K HA 0.173 4.493 4.320 -0.000 0.000 0.244 100 K C 0.019 176.587 176.600 -0.054 0.000 1.014 100 K CA -0.080 56.190 56.287 -0.028 0.000 0.917 100 K CB 1.051 33.540 32.500 -0.019 0.000 1.072 100 K HN -0.039 nan 8.250 nan 0.000 0.477 101 T N -1.293 113.224 114.554 -0.062 0.000 2.942 101 T HA 0.765 5.115 4.350 -0.000 0.000 0.289 101 T C -0.016 174.623 174.700 -0.101 0.000 1.044 101 T CA -0.988 61.057 62.100 -0.092 0.000 1.023 101 T CB 0.648 69.469 68.868 -0.077 0.000 1.123 101 T HN 0.529 nan 8.240 nan 0.000 0.512 102 I N -1.906 118.577 120.570 -0.145 0.000 3.145 102 I HA 0.792 4.962 4.170 -0.000 0.000 0.313 102 I C -1.071 174.949 176.117 -0.161 0.000 1.122 102 I CA -1.815 59.401 61.300 -0.139 0.000 0.987 102 I CB 2.363 40.268 38.000 -0.158 0.000 1.236 102 I HN 0.504 nan 8.210 nan 0.000 0.453 103 R N 2.525 122.941 120.500 -0.140 0.000 2.439 103 R HA 0.434 4.774 4.340 -0.000 0.000 0.310 103 R C 0.278 176.452 176.300 -0.211 0.000 0.955 103 R CA -1.011 54.994 56.100 -0.160 0.000 0.853 103 R CB 1.753 31.988 30.300 -0.110 0.000 1.171 103 R HN 0.614 nan 8.270 nan 0.000 0.449 104 M N 1.550 120.971 119.600 -0.299 0.000 2.308 104 M HA -0.301 4.178 4.480 -0.000 0.000 0.257 104 M C 2.005 177.899 176.300 -0.677 0.000 1.070 104 M CA 2.011 57.027 55.300 -0.473 0.000 1.080 104 M CB -0.859 31.377 32.600 -0.607 0.000 1.274 104 M HN 0.718 nan 8.290 nan 0.000 0.434 105 E N 0.401 120.151 120.200 -0.749 0.000 2.119 105 E HA -0.279 4.071 4.350 -0.000 0.000 0.221 105 E C 1.665 178.158 176.600 -0.178 0.000 1.062 105 E CA 2.736 58.912 56.400 -0.374 0.000 0.894 105 E CB -0.264 29.392 29.700 -0.073 0.000 0.785 105 E HN 0.716 nan 8.360 nan 0.000 0.472 106 E N -0.255 119.872 120.200 -0.122 0.000 2.216 106 E HA -0.098 4.251 4.350 -0.000 0.000 0.192 106 E C 2.152 178.735 176.600 -0.028 0.000 0.988 106 E CA 0.769 57.141 56.400 -0.047 0.000 0.834 106 E CB -0.014 29.667 29.700 -0.032 0.000 0.772 106 E HN 0.343 nan 8.360 nan 0.000 0.479 107 I N 1.761 122.296 120.570 -0.059 0.000 2.163 107 I HA -0.199 3.971 4.170 -0.000 0.000 0.240 107 I C 2.596 178.700 176.117 -0.021 0.000 1.081 107 I CA 1.198 62.491 61.300 -0.011 0.000 1.353 107 I CB -1.479 36.538 38.000 0.028 0.000 1.054 107 I HN 0.066 nan 8.210 nan 0.000 0.407 108 A N 0.669 123.435 122.820 -0.089 0.000 1.884 108 A HA -0.302 4.018 4.320 -0.000 0.000 0.219 108 A C 2.264 179.870 177.584 0.037 0.000 1.197 108 A CA 2.340 54.359 52.037 -0.031 0.000 0.637 108 A CB -0.806 18.180 19.000 -0.023 0.000 0.827 108 A HN 0.388 nan 8.150 nan 0.000 0.450 109 E N 0.058 120.280 120.200 0.038 0.000 2.130 109 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 109 E C 1.912 178.574 176.600 0.104 0.000 0.998 109 E CA 1.910 58.351 56.400 0.067 0.000 0.806 109 E CB -0.218 29.516 29.700 0.057 0.000 0.738 109 E HN 0.714 nan 8.360 nan 0.000 0.459 110 K N -0.949 119.530 120.400 0.132 0.000 2.228 110 K HA 0.131 4.451 4.320 -0.000 0.000 0.202 110 K C 1.771 178.518 176.600 0.245 0.000 1.051 110 K CA 0.860 57.290 56.287 0.238 0.000 0.960 110 K CB 0.153 32.828 32.500 0.292 0.000 0.743 110 K HN 0.085 nan 8.250 nan 0.000 0.458 111 A N 2.199 125.109 122.820 0.151 0.000 2.251 111 A HA -0.011 4.309 4.320 -0.000 0.000 0.209 111 A C 0.533 178.187 177.584 0.117 0.000 1.187 111 A CA -0.153 51.958 52.037 0.123 0.000 0.823 111 A CB -0.361 18.661 19.000 0.037 0.000 0.846 111 A HN 0.238 nan 8.150 nan 0.000 0.486 112 R N -0.402 120.157 120.500 0.097 0.000 2.560 112 R HA 0.305 4.645 4.340 -0.000 0.000 0.270 112 R C 0.508 176.810 176.300 0.004 0.000 1.074 112 R CA -0.021 56.112 56.100 0.055 0.000 1.140 112 R CB -0.041 30.283 30.300 0.040 0.000 1.073 112 R HN 0.225 nan 8.270 nan 0.000 0.527 113 N N -1.451 117.223 118.700 -0.044 0.000 2.656 113 N HA -0.280 4.459 4.740 -0.000 0.000 0.244 113 N C -0.856 174.570 175.510 -0.140 0.000 1.151 113 N CA 1.732 54.708 53.050 -0.124 0.000 0.865 113 N CB -1.210 37.205 38.487 -0.120 0.000 1.177 113 N HN 0.572 nan 8.380 nan 0.000 0.586 114 F N 1.567 121.480 119.950 -0.062 0.000 2.389 114 F HA 0.301 4.828 4.527 0.000 0.000 0.327 114 F C 0.426 176.174 175.800 -0.088 0.000 1.204 114 F CA -1.994 55.943 58.000 -0.106 0.000 1.209 114 F CB 0.045 38.942 39.000 -0.172 0.000 1.460 114 F HN 0.095 nan 8.300 nan 0.000 0.537 115 D N 1.890 122.370 120.400 0.133 0.000 2.372 115 D HA 0.039 4.679 4.640 -0.000 0.000 0.243 115 D C 0.396 176.693 176.300 -0.004 0.000 1.121 115 D CA 0.562 54.593 54.000 0.051 0.000 0.898 115 D CB 1.030 41.849 40.800 0.032 0.000 1.202 115 D HN 0.458 nan 8.370 nan 0.000 0.428 116 E N -0.035 120.131 120.200 -0.057 0.000 4.129 116 E HA -0.241 4.109 4.350 -0.000 0.000 0.354 116 E C 0.372 176.848 176.600 -0.207 0.000 0.673 116 E CA 0.191 56.516 56.400 -0.125 0.000 1.347 116 E CB -1.885 27.735 29.700 -0.134 0.000 1.722 116 E HN 0.515 nan 8.360 nan 0.000 0.410 117 L N 2.199 123.320 121.223 -0.170 0.000 2.584 117 L HA 0.096 4.436 4.340 -0.000 0.000 0.272 117 L C 0.309 177.067 176.870 -0.187 0.000 1.195 117 L CA 0.786 55.481 54.840 -0.240 0.000 0.920 117 L CB 0.243 42.213 42.059 -0.149 0.000 1.173 117 L HN -0.072 nan 8.230 nan 0.000 0.489 118 R N 4.174 124.489 120.500 -0.308 0.000 2.312 118 R HA 0.496 4.835 4.340 -0.000 0.000 0.311 118 R C -0.984 175.373 176.300 0.095 0.000 1.004 118 R CA -0.609 55.421 56.100 -0.117 0.000 0.902 118 R CB 1.069 31.210 30.300 -0.264 0.000 1.073 118 R HN 0.593 nan 8.270 nan 0.000 0.457 119 L N 2.734 124.098 121.223 0.235 0.000 2.295 119 L HA 0.435 4.775 4.340 -0.000 0.000 0.288 119 L C -0.481 176.587 176.870 0.329 0.000 1.079 119 L CA -0.011 55.002 54.840 0.288 0.000 0.830 119 L CB 0.769 43.037 42.059 0.347 0.000 1.200 119 L HN 0.772 nan 8.230 nan 0.000 0.438 120 A N 5.677 128.641 122.820 0.240 0.000 2.736 120 A HA 0.464 4.783 4.320 -0.000 0.000 0.335 120 A C -0.488 177.064 177.584 -0.053 0.000 1.446 120 A CA -0.415 51.688 52.037 0.111 0.000 1.028 120 A CB 0.195 19.366 19.000 0.284 0.000 1.154 120 A HN 0.549 nan 8.150 nan 0.000 0.507 121 V N 4.247 124.133 119.914 -0.047 0.000 2.461 121 V HA 0.389 4.509 4.120 -0.000 0.000 0.275 121 V C -0.212 175.837 176.094 -0.074 0.000 1.047 121 V CA -0.120 62.187 62.300 0.011 0.000 0.955 121 V CB 1.320 33.240 31.823 0.162 0.000 0.988 121 V HN 0.506 nan 8.190 nan 0.000 0.471 122 V N 6.549 126.439 119.914 -0.040 0.000 2.370 122 V HA 0.347 4.467 4.120 -0.000 0.000 0.279 122 V C 0.180 176.259 176.094 -0.025 0.000 1.029 122 V CA -0.892 61.385 62.300 -0.039 0.000 0.870 122 V CB 1.149 32.985 31.823 0.023 0.000 0.984 122 V HN 0.896 nan 8.190 nan 0.000 0.451 123 D N 3.038 123.406 120.400 -0.052 0.000 2.461 123 D HA -0.077 4.563 4.640 -0.000 0.000 0.231 123 D C 1.536 177.813 176.300 -0.038 0.000 1.208 123 D CA 0.683 54.654 54.000 -0.049 0.000 0.879 123 D CB 0.674 41.426 40.800 -0.079 0.000 1.220 123 D HN 0.851 nan 8.370 nan 0.000 0.480 124 E N 0.511 120.695 120.200 -0.027 0.000 2.204 124 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 124 E C 0.934 177.509 176.600 -0.042 0.000 0.990 124 E CA 1.076 57.466 56.400 -0.017 0.000 0.821 124 E CB -0.054 29.640 29.700 -0.009 0.000 0.750 124 E HN 0.494 nan 8.360 nan 0.000 0.477 125 E N 0.222 120.379 120.200 -0.071 0.000 2.479 125 E HA -0.012 4.338 4.350 -0.000 0.000 0.193 125 E C 0.172 176.646 176.600 -0.211 0.000 1.049 125 E CA 0.545 56.880 56.400 -0.109 0.000 0.870 125 E CB 0.386 30.035 29.700 -0.085 0.000 0.944 125 E HN 0.409 nan 8.360 nan 0.000 0.492 126 S N -0.758 114.797 115.700 -0.241 0.000 2.765 126 S HA -0.281 4.189 4.470 -0.000 0.000 0.266 126 S C 0.085 174.484 174.600 -0.335 0.000 1.302 126 S CA 1.058 58.990 58.200 -0.447 0.000 1.274 126 S CB -1.647 60.922 63.200 -1.051 0.000 1.559 126 S HN 0.377 nan 8.310 nan 0.000 0.658 127 E N 0.867 120.940 120.200 -0.212 0.000 2.415 127 E HA 0.581 4.930 4.350 -0.000 0.000 0.262 127 E C 0.087 176.595 176.600 -0.153 0.000 1.038 127 E CA 0.387 56.693 56.400 -0.155 0.000 0.921 127 E CB 0.408 30.039 29.700 -0.114 0.000 0.950 127 E HN 0.571 nan 8.360 nan 0.000 0.438 128 I N 2.431 122.896 120.570 -0.175 0.000 2.441 128 I HA 0.277 4.447 4.170 -0.000 0.000 0.295 128 I C -0.485 175.429 176.117 -0.338 0.000 0.994 128 I CA -0.587 60.545 61.300 -0.281 0.000 1.144 128 I CB 2.162 39.938 38.000 -0.372 0.000 1.314 128 I HN 0.376 nan 8.210 nan 0.000 0.445 129 T N 4.569 118.888 114.554 -0.393 0.000 2.809 129 T HA 0.466 4.816 4.350 -0.000 0.000 0.284 129 T C -0.847 173.512 174.700 -0.568 0.000 0.992 129 T CA -0.523 61.324 62.100 -0.422 0.000 0.957 129 T CB 0.559 69.237 68.868 -0.317 0.000 0.942 129 T HN 0.153 nan 8.240 nan 0.000 0.439 130 Y N 2.014 122.159 120.300 -0.258 0.000 2.313 130 Y HA 0.569 5.119 4.550 0.001 0.000 0.332 130 Y C -0.177 175.549 175.900 -0.289 0.000 1.071 130 Y CA -0.966 57.051 58.100 -0.139 0.000 1.169 130 Y CB 0.741 39.209 38.460 0.013 0.000 1.192 130 Y HN 0.558 nan 8.280 nan 0.000 0.487 131 F N 2.105 122.217 119.950 0.270 0.000 2.493 131 F HA 0.458 4.985 4.527 -0.001 0.000 0.329 131 F C -0.012 175.905 175.800 0.194 0.000 1.126 131 F CA -1.143 57.006 58.000 0.248 0.000 0.937 131 F CB 1.628 40.816 39.000 0.313 0.000 1.146 131 F HN 0.344 nan 8.300 nan 0.000 0.442 132 R N 2.615 123.310 120.500 0.324 0.000 2.298 132 R HA 0.608 4.948 4.340 -0.000 0.000 0.310 132 R C -1.782 174.610 176.300 0.154 0.000 1.068 132 R CA -0.190 56.021 56.100 0.185 0.000 0.957 132 R CB 0.692 31.089 30.300 0.161 0.000 1.003 132 R HN 0.480 nan 8.270 nan 0.000 0.454 133 V N 7.148 127.065 119.914 0.005 0.000 2.384 133 V HA 0.461 4.581 4.120 -0.000 0.000 0.287 133 V C -0.897 175.152 176.094 -0.076 0.000 1.020 133 V CA -0.595 61.529 62.300 -0.295 0.000 0.850 133 V CB 0.373 31.950 31.823 -0.411 0.000 0.987 133 V HN 0.840 nan 8.190 nan 0.000 0.436 134 Y N 1.059 121.224 120.300 -0.225 0.000 2.597 134 Y HA 0.708 5.258 4.550 -0.001 0.000 0.340 134 Y C -0.531 175.327 175.900 -0.069 0.000 1.097 134 Y CA -1.388 56.647 58.100 -0.108 0.000 1.037 134 Y CB 1.504 39.933 38.460 -0.052 0.000 1.305 134 Y HN 0.539 nan 8.280 nan 0.000 0.463 135 E N 4.192 124.448 120.200 0.093 0.000 2.105 135 E HA 0.290 4.640 4.350 -0.000 0.000 0.285 135 E C -2.445 174.240 176.600 0.141 0.000 1.055 135 E CA -1.960 54.475 56.400 0.059 0.000 0.843 135 E CB 0.711 30.471 29.700 0.100 0.000 1.067 135 E HN 0.404 nan 8.360 nan 0.000 0.398 136 P HA 0.051 nan 4.420 nan 0.000 0.284 136 P C -0.630 176.728 177.300 0.098 0.000 1.253 136 P CA -0.568 62.607 63.100 0.124 0.000 0.800 136 P CB 0.626 32.263 31.700 -0.104 0.000 0.961 137 D N 2.702 123.189 120.400 0.145 0.000 2.472 137 D HA -0.003 4.637 4.640 -0.000 0.000 0.248 137 D C -0.321 176.060 176.300 0.135 0.000 1.174 137 D CA 0.488 54.556 54.000 0.114 0.000 0.883 137 D CB 0.114 40.976 40.800 0.103 0.000 1.149 137 D HN 0.038 nan 8.370 nan 0.000 0.488 138 M N 4.921 124.578 119.600 0.096 0.000 3.145 138 M HA 0.242 4.722 4.480 -0.000 0.000 0.254 138 M C -0.636 175.773 176.300 0.183 0.000 1.264 138 M CA -0.510 54.906 55.300 0.193 0.000 1.293 138 M CB -0.425 32.114 32.600 -0.102 0.000 1.170 138 M HN 0.514 nan 8.290 nan 0.000 0.572 139 M N 0.680 120.292 119.600 0.020 0.000 2.326 139 M HA 0.769 5.248 4.480 -0.000 0.000 0.306 139 M C -0.264 175.627 176.300 -0.682 0.000 1.054 139 M CA -0.211 54.915 55.300 -0.291 0.000 0.922 139 M CB 2.012 34.536 32.600 -0.127 0.000 1.632 139 M HN 0.411 nan 8.290 nan 0.000 0.436 140 G N 2.132 110.377 108.800 -0.925 0.000 2.511 140 G HA2 0.574 4.534 3.960 -0.000 0.000 0.316 140 G HA3 0.574 4.534 3.960 -0.000 0.000 0.316 140 G C -0.677 173.984 174.900 -0.398 0.000 1.210 140 G CA -0.451 44.095 45.100 -0.923 0.000 0.969 140 G HN 0.835 nan 8.290 nan 0.000 0.492 141 E N -0.377 119.670 120.200 -0.256 0.000 3.105 141 E HA 0.119 4.468 4.350 -0.000 0.000 0.198 141 E C -0.186 176.363 176.600 -0.084 0.000 0.976 141 E CA -0.445 55.871 56.400 -0.139 0.000 1.219 141 E CB 0.379 30.018 29.700 -0.101 0.000 1.081 141 E HN 0.325 nan 8.360 nan 0.000 0.464 142 Q N 2.302 122.052 119.800 -0.082 0.000 2.288 142 Q HA 0.189 4.529 4.340 -0.000 0.000 0.258 142 Q C -0.883 175.128 176.000 0.018 0.000 0.957 142 Q CA -0.010 55.786 55.803 -0.012 0.000 0.919 142 Q CB 1.004 29.751 28.738 0.014 0.000 1.185 142 Q HN 0.033 nan 8.270 nan 0.000 0.408 143 K N 3.167 123.596 120.400 0.047 0.000 2.276 143 K HA 0.176 4.496 4.320 -0.000 0.000 0.283 143 K C -0.329 176.343 176.600 0.119 0.000 1.044 143 K CA -0.159 56.167 56.287 0.066 0.000 0.944 143 K CB 0.916 33.448 32.500 0.053 0.000 1.012 143 K HN 0.529 nan 8.250 nan 0.000 0.472 144 E N 3.369 123.632 120.200 0.105 0.000 3.858 144 E HA -0.012 4.338 4.350 -0.000 0.000 0.208 144 E C -0.762 175.887 176.600 0.083 0.000 1.041 144 E CA -0.164 56.311 56.400 0.125 0.000 1.368 144 E CB 0.630 30.412 29.700 0.137 0.000 1.176 144 E HN 0.552 nan 8.360 nan 0.000 0.448 145 E N 1.300 121.555 120.200 0.092 0.000 2.152 145 E HA 0.232 4.582 4.350 -0.000 0.000 0.285 145 E C -0.440 176.103 176.600 -0.094 0.000 1.043 145 E CA -0.299 56.118 56.400 0.029 0.000 0.839 145 E CB 1.159 30.893 29.700 0.058 0.000 1.069 145 E HN 0.147 nan 8.360 nan 0.000 0.399 146 L N 5.046 126.145 121.223 -0.207 0.000 2.331 146 L HA 0.519 4.859 4.340 -0.000 0.000 0.275 146 L C -1.966 174.723 176.870 -0.301 0.000 1.022 146 L CA -2.080 52.489 54.840 -0.452 0.000 0.812 146 L CB 2.025 43.874 42.059 -0.349 0.000 1.257 146 L HN 0.487 nan 8.230 nan 0.000 0.435 147 P HA 0.257 nan 4.420 nan 0.000 0.285 147 P C -1.325 175.903 177.300 -0.119 0.000 1.280 147 P CA -0.739 62.281 63.100 -0.134 0.000 0.862 147 P CB 1.199 32.868 31.700 -0.052 0.000 1.153 148 E N 0.883 121.042 120.200 -0.068 0.000 2.229 148 E HA 0.350 4.700 4.350 -0.000 0.000 0.283 148 E C 0.071 176.644 176.600 -0.045 0.000 1.030 148 E CA -0.378 55.985 56.400 -0.061 0.000 0.836 148 E CB 0.742 30.417 29.700 -0.042 0.000 1.068 148 E HN 0.428 nan 8.360 nan 0.000 0.401 149 I N -1.135 119.404 120.570 -0.051 0.000 3.108 149 I HA 0.843 5.012 4.170 -0.000 0.000 0.312 149 I C -1.131 174.972 176.117 -0.023 0.000 1.095 149 I CA -1.006 60.276 61.300 -0.029 0.000 1.000 149 I CB 2.250 40.234 38.000 -0.028 0.000 1.229 149 I HN 0.403 nan 8.210 nan 0.000 0.454 150 A N 1.666 124.481 122.820 -0.009 0.000 2.401 150 A HA 0.971 5.290 4.320 -0.000 0.000 0.310 150 A C -0.424 177.162 177.584 0.003 0.000 1.075 150 A CA -0.191 51.842 52.037 -0.006 0.000 0.746 150 A CB 1.400 20.398 19.000 -0.003 0.000 1.277 150 A HN 1.280 nan 8.150 nan 0.000 0.425 151 G N -0.848 107.954 108.800 0.003 0.000 2.682 151 G HA2 0.591 4.551 3.960 -0.000 0.000 0.290 151 G HA3 0.591 4.551 3.960 -0.000 0.000 0.290 151 G C -1.849 173.057 174.900 0.009 0.000 1.425 151 G CA -0.444 44.664 45.100 0.012 0.000 0.807 151 G HN 1.076 nan 8.290 nan 0.000 0.482 152 V N 0.248 120.171 119.914 0.016 0.000 2.628 152 V HA 0.530 4.650 4.120 -0.000 0.000 0.306 152 V C -0.518 175.587 176.094 0.019 0.000 1.045 152 V CA -0.801 61.506 62.300 0.012 0.000 0.905 152 V CB 1.715 33.544 31.823 0.010 0.000 0.997 152 V HN 0.774 nan 8.190 nan 0.000 0.436 153 L N 5.314 126.542 121.223 0.008 0.000 2.342 153 L HA 0.406 4.746 4.340 -0.000 0.000 0.285 153 L C 0.702 177.583 176.870 0.019 0.000 1.095 153 L CA 1.145 55.990 54.840 0.008 0.000 0.843 153 L CB 0.802 42.851 42.059 -0.018 0.000 1.201 153 L HN 0.702 nan 8.230 nan 0.000 0.445 154 S N 2.648 118.379 115.700 0.052 0.000 2.078 154 S HA 0.056 4.525 4.470 -0.000 0.000 0.194 154 S C 0.672 175.303 174.600 0.051 0.000 1.346 154 S CA 0.558 58.798 58.200 0.067 0.000 1.309 154 S CB 0.212 63.480 63.200 0.114 0.000 0.721 154 S HN 0.882 nan 8.310 nan 0.000 0.396 155 D N 0.800 121.251 120.400 0.085 0.000 2.092 155 D HA 0.011 4.651 4.640 -0.000 0.000 0.203 155 D C 1.093 177.356 176.300 -0.062 0.000 0.978 155 D CA 1.100 55.113 54.000 0.022 0.000 0.861 155 D CB 0.016 40.841 40.800 0.041 0.000 1.005 155 D HN 0.442 nan 8.370 nan 0.000 0.450 156 E N -1.377 118.735 120.200 -0.147 0.000 2.624 156 E HA 0.209 4.558 4.350 -0.000 0.000 0.210 156 E C -0.899 175.156 176.600 -0.909 0.000 0.997 156 E CA -0.219 55.859 56.400 -0.536 0.000 0.999 156 E CB 0.571 29.865 29.700 -0.676 0.000 1.040 156 E HN 0.306 nan 8.360 nan 0.000 0.469 157 Y N -0.896 119.388 120.300 -0.026 0.000 2.571 157 Y HA 0.368 4.918 4.550 -0.001 0.000 0.341 157 Y C -0.449 175.446 175.900 -0.008 0.000 1.076 157 Y CA -1.543 56.551 58.100 -0.010 0.000 1.029 157 Y CB 1.325 39.782 38.460 -0.005 0.000 1.308 157 Y HN -0.168 nan 8.280 nan 0.000 0.461 158 V N 2.358 122.371 119.914 0.165 0.000 2.513 158 V HA 0.761 4.880 4.120 -0.000 0.000 0.299 158 V C -1.022 175.131 176.094 0.098 0.000 1.035 158 V CA -0.672 61.689 62.300 0.101 0.000 0.889 158 V CB 1.247 33.103 31.823 0.054 0.000 0.988 158 V HN 0.661 nan 8.190 nan 0.000 0.440 159 I N 4.868 125.477 120.570 0.064 0.000 2.412 159 I HA 0.680 4.850 4.170 -0.000 0.000 0.296 159 I C 0.246 176.385 176.117 0.036 0.000 0.987 159 I CA 0.237 61.563 61.300 0.044 0.000 1.180 159 I CB 2.071 40.087 38.000 0.025 0.000 1.340 159 I HN 0.905 nan 8.210 nan 0.000 0.455 160 T N 4.434 119.010 114.554 0.037 0.000 2.933 160 T HA 0.340 4.689 4.350 -0.000 0.000 0.305 160 T C 0.583 175.302 174.700 0.032 0.000 1.092 160 T CA -0.707 61.414 62.100 0.034 0.000 1.008 160 T CB 1.086 69.980 68.868 0.044 0.000 1.102 160 T HN 0.507 nan 8.240 nan 0.000 0.469 161 K N 1.978 122.394 120.400 0.027 0.000 2.296 161 K HA 0.042 4.361 4.320 -0.000 0.000 0.200 161 K C 0.708 177.330 176.600 0.037 0.000 1.048 161 K CA 0.428 56.731 56.287 0.026 0.000 0.966 161 K CB 0.130 32.641 32.500 0.019 0.000 0.754 161 K HN 0.592 nan 8.250 nan 0.000 0.466 162 Q N 2.092 121.917 119.800 0.042 0.000 2.962 162 Q HA -0.010 4.330 4.340 -0.000 0.000 0.251 162 Q C 1.078 177.127 176.000 0.082 0.000 1.380 162 Q CA 0.376 56.211 55.803 0.054 0.000 0.926 162 Q CB -0.476 28.289 28.738 0.044 0.000 1.704 162 Q HN 0.229 nan 8.270 nan 0.000 0.563 163 T N -0.240 114.362 114.554 0.080 0.000 2.778 163 T HA -0.229 4.121 4.350 -0.000 0.000 0.269 163 T C 1.337 176.128 174.700 0.151 0.000 1.050 163 T CA 1.715 63.882 62.100 0.111 0.000 1.137 163 T CB 0.057 68.978 68.868 0.089 0.000 0.860 163 T HN 0.554 nan 8.240 nan 0.000 0.468 164 E N 0.651 120.917 120.200 0.110 0.000 2.418 164 E HA -0.045 4.305 4.350 -0.000 0.000 0.197 164 E C 2.053 178.744 176.600 0.151 0.000 1.026 164 E CA 0.235 56.682 56.400 0.079 0.000 0.862 164 E CB -0.673 29.053 29.700 0.044 0.000 0.799 164 E HN 0.471 nan 8.360 nan 0.000 0.518 165 I N 0.872 121.571 120.570 0.216 0.000 2.454 165 I HA -0.148 4.022 4.170 -0.000 0.000 0.254 165 I C 1.760 178.062 176.117 0.307 0.000 1.156 165 I CA 0.464 61.933 61.300 0.282 0.000 1.433 165 I CB -0.754 37.332 38.000 0.145 0.000 1.082 165 I HN 0.060 nan 8.210 nan 0.000 0.432 166 F N 0.952 120.966 119.950 0.106 0.000 2.148 166 F HA -0.111 4.416 4.527 -0.001 0.000 0.285 166 F C 2.750 178.475 175.800 -0.125 0.000 1.092 166 F CA 1.633 59.675 58.000 0.070 0.000 1.218 166 F CB -0.796 38.265 39.000 0.102 0.000 1.059 166 F HN 0.089 nan 8.300 nan 0.000 0.490 167 S N 0.449 116.058 115.700 -0.152 0.000 2.400 167 S HA -0.205 4.265 4.470 -0.000 0.000 0.232 167 S C 2.086 176.295 174.600 -0.650 0.000 1.025 167 S CA 1.432 59.437 58.200 -0.326 0.000 0.993 167 S CB -0.676 62.548 63.200 0.040 0.000 0.808 167 S HN 0.522 nan 8.310 nan 0.000 0.478 168 R N -1.169 118.907 120.500 -0.706 0.000 2.206 168 R HA 0.283 4.623 4.340 -0.000 0.000 0.198 168 R C 0.973 176.334 176.300 -1.565 0.000 0.986 168 R CA 0.667 56.170 56.100 -0.996 0.000 1.029 168 R CB 0.135 29.944 30.300 -0.818 0.000 0.966 168 R HN 0.571 nan 8.270 nan 0.000 0.487 169 Y N -2.224 117.480 120.300 -0.994 0.000 2.425 169 Y HA 0.227 4.776 4.550 -0.001 0.000 0.261 169 Y C -0.298 175.367 175.900 -0.392 0.000 1.084 169 Y CA -0.418 57.344 58.100 -0.562 0.000 1.248 169 Y CB 0.814 39.270 38.460 -0.007 0.000 1.270 169 Y HN -0.124 nan 8.280 nan 0.000 0.524 170 F N -2.466 117.483 119.950 -0.002 0.000 2.796 170 F HA -0.275 4.252 4.527 -0.000 0.000 0.285 170 F C -0.646 175.130 175.800 -0.040 0.000 0.742 170 F CA -0.595 57.254 58.000 -0.252 0.000 1.460 170 F CB -2.772 36.018 39.000 -0.351 0.000 1.656 170 F HN -0.096 nan 8.300 nan 0.000 0.390 171 Y N 0.766 121.236 120.300 0.284 0.000 2.335 171 Y HA 0.578 5.128 4.550 -0.000 0.000 0.323 171 Y C 1.337 177.489 175.900 0.421 0.000 1.224 171 Y CA 0.200 58.502 58.100 0.336 0.000 1.241 171 Y CB 0.595 39.219 38.460 0.274 0.000 1.235 171 Y HN 0.331 nan 8.280 nan 0.000 0.492 172 G N 1.196 110.290 108.800 0.489 0.000 2.622 172 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.272 172 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.272 172 G C -0.191 174.888 174.900 0.298 0.000 1.308 172 G CA -0.024 45.287 45.100 0.352 0.000 0.919 172 G HN 1.152 nan 8.290 nan 0.000 0.565 173 S N -0.772 114.964 115.700 0.061 0.000 2.726 173 S HA 0.771 5.241 4.470 -0.000 0.000 0.308 173 S C -0.357 173.944 174.600 -0.498 0.000 1.115 173 S CA 0.418 58.463 58.200 -0.258 0.000 0.965 173 S CB 2.225 65.359 63.200 -0.110 0.000 1.145 173 S HN 1.692 nan 8.310 nan 0.000 0.532 174 E N 0.234 119.963 120.200 -0.785 0.000 2.212 174 E HA 0.584 4.934 4.350 -0.000 0.000 0.268 174 E C -1.212 175.231 176.600 -0.261 0.000 0.902 174 E CA -0.936 55.154 56.400 -0.518 0.000 0.779 174 E CB 1.462 30.793 29.700 -0.614 0.000 1.172 174 E HN 0.492 nan 8.360 nan 0.000 0.409 175 K N 2.926 123.235 120.400 -0.152 0.000 3.207 175 K HA 0.289 4.609 4.320 -0.000 0.000 0.166 175 K C 0.106 176.669 176.600 -0.062 0.000 1.079 175 K CA 0.124 56.352 56.287 -0.099 0.000 0.818 175 K CB 1.011 33.455 32.500 -0.095 0.000 0.967 175 K HN 0.961 nan 8.250 nan 0.000 0.594 176 G N 2.068 110.839 108.800 -0.048 0.000 2.609 176 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.288 176 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.288 176 G C 0.317 175.211 174.900 -0.010 0.000 1.211 176 G CA 0.468 45.555 45.100 -0.022 0.000 0.963 176 G HN 0.430 nan 8.290 nan 0.000 0.541 177 D N 1.212 121.608 120.400 -0.007 0.000 2.340 177 D HA 0.461 5.101 4.640 -0.000 0.000 0.217 177 D C 0.945 177.249 176.300 0.006 0.000 1.081 177 D CA 0.354 54.357 54.000 0.004 0.000 0.842 177 D CB 0.204 41.007 40.800 0.005 0.000 0.934 177 D HN 0.422 nan 8.370 nan 0.000 0.511 178 L N -0.726 120.494 121.223 -0.006 0.000 2.283 178 L HA 0.616 4.956 4.340 -0.000 0.000 0.259 178 L C -0.573 176.290 176.870 -0.011 0.000 1.027 178 L CA -1.159 53.679 54.840 -0.003 0.000 0.828 178 L CB 2.434 44.486 42.059 -0.011 0.000 1.380 178 L HN -0.401 nan 8.230 nan 0.000 0.425 179 V N -0.406 119.514 119.914 0.010 0.000 2.656 179 V HA 0.378 4.498 4.120 -0.000 0.000 0.307 179 V C -0.423 175.686 176.094 0.025 0.000 1.051 179 V CA -0.459 61.849 62.300 0.013 0.000 0.893 179 V CB 2.383 34.254 31.823 0.080 0.000 0.999 179 V HN 0.781 nan 8.190 nan 0.000 0.426 180 T N 6.644 121.204 114.554 0.010 0.000 2.739 180 T HA 0.533 4.883 4.350 -0.000 0.000 0.298 180 T C -0.149 174.634 174.700 0.138 0.000 0.929 180 T CA -0.096 62.038 62.100 0.056 0.000 1.014 180 T CB -0.056 68.814 68.868 0.003 0.000 0.914 180 T HN 0.311 nan 8.240 nan 0.000 0.509 181 L N 2.835 124.155 121.223 0.161 0.000 2.379 181 L HA 0.502 4.842 4.340 -0.000 0.000 0.269 181 L C 1.094 178.090 176.870 0.210 0.000 1.084 181 L CA -0.809 54.149 54.840 0.197 0.000 0.802 181 L CB 0.981 43.139 42.059 0.166 0.000 1.175 181 L HN 0.652 nan 8.230 nan 0.000 0.448 182 S N 0.926 116.750 115.700 0.207 0.000 2.693 182 S HA 0.403 4.872 4.470 -0.000 0.000 0.276 182 S C 0.871 175.529 174.600 0.096 0.000 1.192 182 S CA -0.831 57.467 58.200 0.163 0.000 0.994 182 S CB 1.052 64.361 63.200 0.181 0.000 1.012 182 S HN 0.551 nan 8.310 nan 0.000 0.550 183 L N 0.576 121.817 121.223 0.030 0.000 2.201 183 L HA 0.062 4.401 4.340 -0.000 0.000 0.212 183 L C 2.294 179.214 176.870 0.084 0.000 1.105 183 L CA 0.807 55.642 54.840 -0.007 0.000 0.775 183 L CB -0.470 41.515 42.059 -0.124 0.000 0.913 183 L HN 0.737 nan 8.230 nan 0.000 0.440 184 I N 0.008 120.657 120.570 0.133 0.000 2.333 184 I HA -0.243 3.927 4.170 -0.000 0.000 0.246 184 I C 2.374 178.455 176.117 -0.061 0.000 1.106 184 I CA 1.243 62.608 61.300 0.109 0.000 1.411 184 I CB 0.132 38.143 38.000 0.019 0.000 1.082 184 I HN 0.302 nan 8.210 nan 0.000 0.420 185 E N -0.718 119.474 120.200 -0.014 0.000 2.230 185 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 185 E C 2.094 178.829 176.600 0.226 0.000 0.987 185 E CA 0.877 57.373 56.400 0.159 0.000 0.841 185 E CB -0.209 29.728 29.700 0.394 0.000 0.783 185 E HN 0.263 nan 8.360 nan 0.000 0.481 186 S N 1.212 116.992 115.700 0.133 0.000 2.368 186 S HA -0.108 4.362 4.470 -0.000 0.000 0.225 186 S C 1.890 176.523 174.600 0.055 0.000 1.030 186 S CA 0.746 58.993 58.200 0.078 0.000 0.999 186 S CB -0.241 62.986 63.200 0.044 0.000 0.844 186 S HN 0.180 nan 8.310 nan 0.000 0.459 187 L N 0.153 121.404 121.223 0.047 0.000 2.012 187 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 187 L C 2.190 179.148 176.870 0.147 0.000 1.073 187 L CA 1.639 56.470 54.840 -0.015 0.000 0.748 187 L CB -0.459 41.469 42.059 -0.219 0.000 0.891 187 L HN 0.369 nan 8.230 nan 0.000 0.431 188 Y N -0.511 119.922 120.300 0.223 0.000 2.274 188 Y HA -0.233 4.317 4.550 -0.000 0.000 0.290 188 Y C 2.023 178.035 175.900 0.187 0.000 1.145 188 Y CA 1.764 60.089 58.100 0.375 0.000 1.203 188 Y CB -0.067 38.708 38.460 0.525 0.000 0.984 188 Y HN 0.143 nan 8.280 nan 0.000 0.533 189 L N -1.603 119.635 121.223 0.025 0.000 2.298 189 L HA -0.066 4.274 4.340 -0.000 0.000 0.209 189 L C 2.146 178.942 176.870 -0.123 0.000 1.084 189 L CA 0.013 54.773 54.840 -0.134 0.000 0.816 189 L CB -0.519 41.461 42.059 -0.131 0.000 0.967 189 L HN 0.177 nan 8.230 nan 0.000 0.460 190 L N 0.377 121.563 121.223 -0.062 0.000 2.012 190 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 190 L C 1.976 178.809 176.870 -0.062 0.000 1.073 190 L CA 1.948 56.755 54.840 -0.054 0.000 0.748 190 L CB -0.858 41.180 42.059 -0.036 0.000 0.891 190 L HN 0.243 nan 8.230 nan 0.000 0.431 191 D N -0.916 119.451 120.400 -0.054 0.000 2.178 191 D HA -0.141 4.498 4.640 -0.000 0.000 0.202 191 D C 2.106 178.345 176.300 -0.102 0.000 0.974 191 D CA 0.717 54.695 54.000 -0.037 0.000 0.841 191 D CB 0.014 40.846 40.800 0.054 0.000 0.953 191 D HN 0.223 nan 8.370 nan 0.000 0.478 192 L N -0.294 120.804 121.223 -0.208 0.000 2.478 192 L HA 0.149 4.489 4.340 -0.000 0.000 0.223 192 L C 1.602 178.389 176.870 -0.139 0.000 1.140 192 L CA 1.135 55.834 54.840 -0.236 0.000 0.842 192 L CB -0.329 41.498 42.059 -0.387 0.000 0.953 192 L HN 0.231 nan 8.230 nan 0.000 0.452 193 G N -1.332 107.402 108.800 -0.110 0.000 2.176 193 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.253 193 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.253 193 G C 1.254 176.103 174.900 -0.085 0.000 0.979 193 G CA 0.459 45.512 45.100 -0.079 0.000 0.641 193 G HN 0.326 nan 8.290 nan 0.000 0.530 194 K N -0.790 119.541 120.400 -0.114 0.000 2.404 194 K HA 0.345 4.664 4.320 -0.000 0.000 0.194 194 K C 0.419 176.960 176.600 -0.100 0.000 1.023 194 K CA 0.097 56.315 56.287 -0.116 0.000 1.094 194 K CB 0.676 33.082 32.500 -0.157 0.000 0.841 194 K HN 0.483 nan 8.250 nan 0.000 0.523 195 L N 1.068 122.240 121.223 -0.084 0.000 2.372 195 L HA 0.307 4.646 4.340 -0.000 0.000 0.274 195 L C -0.917 175.926 176.870 -0.044 0.000 0.988 195 L CA -0.392 54.411 54.840 -0.063 0.000 0.833 195 L CB 1.524 43.547 42.059 -0.060 0.000 1.236 195 L HN -0.050 nan 8.230 nan 0.000 0.410 196 N N 4.967 123.647 118.700 -0.034 0.000 2.437 196 N HA 0.176 4.916 4.740 -0.000 0.000 0.243 196 N C -1.028 174.470 175.510 -0.020 0.000 1.041 196 N CA -0.694 52.341 53.050 -0.026 0.000 0.940 196 N CB 0.818 39.292 38.487 -0.022 0.000 1.133 196 N HN 0.576 nan 8.380 nan 0.000 0.506 197 L N 5.546 126.757 121.223 -0.020 0.000 2.407 197 L HA 0.126 4.465 4.340 -0.000 0.000 0.282 197 L C 1.159 178.020 176.870 -0.015 0.000 1.110 197 L CA 0.214 55.044 54.840 -0.017 0.000 0.863 197 L CB 0.686 42.732 42.059 -0.022 0.000 1.207 197 L HN 0.629 nan 8.230 nan 0.000 0.454 198 L N 3.712 124.928 121.223 -0.011 0.000 2.313 198 L HA -0.042 4.298 4.340 -0.000 0.000 0.214 198 L C 1.129 177.993 176.870 -0.010 0.000 1.119 198 L CA 1.195 56.029 54.840 -0.009 0.000 0.809 198 L CB -0.325 41.731 42.059 -0.006 0.000 0.933 198 L HN 0.873 nan 8.230 nan 0.000 0.449 199 N N -1.044 117.649 118.700 -0.011 0.000 2.143 199 N HA 0.358 5.098 4.740 -0.000 0.000 0.222 199 N C 0.058 175.557 175.510 -0.017 0.000 1.264 199 N CA -0.098 52.944 53.050 -0.012 0.000 0.897 199 N CB 0.974 39.456 38.487 -0.010 0.000 1.092 199 N HN 0.071 nan 8.380 nan 0.000 0.516 200 A N 1.097 123.905 122.820 -0.021 0.000 2.520 200 A HA 0.453 4.773 4.320 -0.000 0.000 0.298 200 A C -1.707 175.860 177.584 -0.029 0.000 1.051 200 A CA -0.802 51.219 52.037 -0.028 0.000 0.690 200 A CB 1.451 20.430 19.000 -0.036 0.000 1.281 200 A HN 0.325 nan 8.150 nan 0.000 0.402 201 D N 0.636 121.018 120.400 -0.030 0.000 2.437 201 D HA 0.284 4.923 4.640 -0.000 0.000 0.259 201 D C 1.180 177.458 176.300 -0.038 0.000 1.118 201 D CA -0.776 53.206 54.000 -0.030 0.000 1.017 201 D CB 0.565 41.350 40.800 -0.024 0.000 1.120 201 D HN 0.472 nan 8.370 nan 0.000 0.541 202 R N -0.325 120.154 120.500 -0.035 0.000 2.133 202 R HA -0.264 4.076 4.340 -0.000 0.000 0.245 202 R C 1.417 177.687 176.300 -0.049 0.000 1.137 202 R CA 1.970 58.045 56.100 -0.041 0.000 0.947 202 R CB -0.341 29.942 30.300 -0.029 0.000 0.865 202 R HN 0.524 nan 8.270 nan 0.000 0.437 203 E N 0.269 120.447 120.200 -0.038 0.000 2.265 203 E HA -0.150 4.200 4.350 -0.000 0.000 0.196 203 E C 1.580 178.146 176.600 -0.056 0.000 0.996 203 E CA 1.305 57.682 56.400 -0.039 0.000 0.832 203 E CB 0.079 29.765 29.700 -0.024 0.000 0.756 203 E HN 0.474 nan 8.360 nan 0.000 0.491 204 E N -1.093 119.071 120.200 -0.061 0.000 2.216 204 E HA -0.038 4.312 4.350 -0.000 0.000 0.192 204 E C 1.694 178.234 176.600 -0.100 0.000 0.973 204 E CA 0.088 56.445 56.400 -0.072 0.000 0.851 204 E CB 0.025 29.691 29.700 -0.057 0.000 0.804 204 E HN 0.108 nan 8.360 nan 0.000 0.477 205 L N 1.246 122.408 121.223 -0.102 0.000 1.989 205 L HA -0.161 4.179 4.340 -0.000 0.000 0.211 205 L C 2.432 179.175 176.870 -0.212 0.000 1.071 205 L CA 1.788 56.544 54.840 -0.140 0.000 0.749 205 L CB -0.839 41.153 42.059 -0.112 0.000 0.890 205 L HN 0.152 nan 8.230 nan 0.000 0.431 206 V N -1.273 118.533 119.914 -0.180 0.000 2.407 206 V HA -0.258 3.861 4.120 -0.000 0.000 0.248 206 V C 2.580 178.535 176.094 -0.232 0.000 1.055 206 V CA 2.096 64.259 62.300 -0.229 0.000 1.049 206 V CB -0.776 30.995 31.823 -0.087 0.000 0.662 206 V HN 0.542 nan 8.190 nan 0.000 0.455 207 K N -0.105 120.206 120.400 -0.149 0.000 2.097 207 K HA -0.198 4.122 4.320 -0.000 0.000 0.206 207 K C 2.424 178.929 176.600 -0.159 0.000 1.049 207 K CA 1.942 58.156 56.287 -0.122 0.000 0.933 207 K CB -0.152 32.298 32.500 -0.085 0.000 0.717 207 K HN 0.493 nan 8.250 nan 0.000 0.442 208 R N 0.238 120.626 120.500 -0.187 0.000 2.075 208 R HA 0.018 4.357 4.340 -0.000 0.000 0.226 208 R C 2.053 178.179 176.300 -0.289 0.000 1.114 208 R CA 1.366 57.347 56.100 -0.199 0.000 0.972 208 R CB -0.360 29.838 30.300 -0.171 0.000 0.869 208 R HN 0.169 nan 8.270 nan 0.000 0.437 209 A N 0.626 123.174 122.820 -0.454 0.000 1.933 209 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 209 A C 2.007 179.238 177.584 -0.587 0.000 1.175 209 A CA 1.527 53.121 52.037 -0.738 0.000 0.628 209 A CB -0.393 17.646 19.000 -1.601 0.000 0.814 209 A HN 0.324 nan 8.150 nan 0.000 0.444 210 R N -0.040 120.211 120.500 -0.415 0.000 2.193 210 R HA -0.055 4.285 4.340 -0.000 0.000 0.213 210 R C 1.776 178.012 176.300 -0.106 0.000 1.055 210 R CA 1.181 57.178 56.100 -0.171 0.000 0.995 210 R CB -0.193 30.058 30.300 -0.081 0.000 0.893 210 R HN 0.828 nan 8.270 nan 0.000 0.459 211 E N 0.852 120.975 120.200 -0.129 0.000 2.358 211 E HA -0.092 4.258 4.350 -0.000 0.000 0.195 211 E C 1.834 178.382 176.600 -0.086 0.000 1.010 211 E CA 1.218 57.566 56.400 -0.088 0.000 0.856 211 E CB 0.078 29.729 29.700 -0.082 0.000 0.795 211 E HN 0.318 nan 8.360 nan 0.000 0.504 212 V N -1.299 118.545 119.914 -0.117 0.000 2.922 212 V HA 0.122 4.242 4.120 -0.000 0.000 0.242 212 V C 0.552 176.608 176.094 -0.063 0.000 1.094 212 V CA 0.060 62.298 62.300 -0.103 0.000 1.106 212 V CB 0.019 31.752 31.823 -0.151 0.000 0.799 212 V HN -0.022 nan 8.190 nan 0.000 0.474 213 E N 0.639 120.817 120.200 -0.036 0.000 2.166 213 E HA 0.432 4.782 4.350 -0.000 0.000 0.275 213 E C 0.290 176.939 176.600 0.081 0.000 0.941 213 E CA -0.802 55.629 56.400 0.051 0.000 0.784 213 E CB 2.271 32.071 29.700 0.168 0.000 1.115 213 E HN 0.061 nan 8.360 nan 0.000 0.399 214 R N 1.723 122.263 120.500 0.067 0.000 2.062 214 R HA -0.105 4.234 4.340 -0.000 0.000 0.231 214 R C 0.935 177.291 176.300 0.092 0.000 1.136 214 R CA 1.439 57.576 56.100 0.062 0.000 0.948 214 R CB -0.471 29.854 30.300 0.043 0.000 0.845 214 R HN 0.557 nan 8.270 nan 0.000 0.430 215 N N -0.249 118.513 118.700 0.103 0.000 2.761 215 N HA 0.036 4.776 4.740 -0.000 0.000 0.317 215 N C 0.439 176.033 175.510 0.141 0.000 1.546 215 N CA -0.266 52.848 53.050 0.107 0.000 1.015 215 N CB -0.364 38.165 38.487 0.070 0.000 1.343 215 N HN -0.005 nan 8.380 nan 0.000 0.504 216 F N 1.272 121.254 119.950 0.053 0.000 2.025 216 F HA -0.234 4.293 4.527 -0.001 0.000 0.297 216 F C 1.256 177.134 175.800 0.129 0.000 1.132 216 F CA 1.944 59.990 58.000 0.076 0.000 1.191 216 F CB -0.315 38.705 39.000 0.034 0.000 0.963 216 F HN 0.155 nan 8.300 nan 0.000 0.481 217 D N -0.349 120.144 120.400 0.156 0.000 2.200 217 D HA -0.273 4.367 4.640 -0.000 0.000 0.192 217 D C 2.236 178.545 176.300 0.016 0.000 1.008 217 D CA 1.827 55.877 54.000 0.083 0.000 0.872 217 D CB -0.244 40.644 40.800 0.147 0.000 0.923 217 D HN 0.049 nan 8.370 nan 0.000 0.447 218 R N 0.596 121.111 120.500 0.024 0.000 2.073 218 R HA 0.122 4.462 4.340 -0.000 0.000 0.229 218 R C 2.014 178.336 176.300 0.038 0.000 1.120 218 R CA 1.074 57.194 56.100 0.034 0.000 0.967 218 R CB -0.395 29.933 30.300 0.047 0.000 0.862 218 R HN 0.109 nan 8.270 nan 0.000 0.436 219 R N -1.089 119.420 120.500 0.015 0.000 2.122 219 R HA -0.241 4.098 4.340 -0.000 0.000 0.236 219 R C 2.198 178.582 176.300 0.141 0.000 1.129 219 R CA 2.283 58.442 56.100 0.099 0.000 0.925 219 R CB -0.822 29.493 30.300 0.025 0.000 0.850 219 R HN 0.273 nan 8.270 nan 0.000 0.431 220 Y N 1.641 121.766 120.300 -0.293 0.000 2.151 220 Y HA -0.288 4.261 4.550 -0.001 0.000 0.284 220 Y C 2.067 177.987 175.900 0.033 0.000 1.166 220 Y CA 2.061 60.043 58.100 -0.197 0.000 1.163 220 Y CB -0.411 37.741 38.460 -0.513 0.000 0.974 220 Y HN 0.202 nan 8.280 nan 0.000 0.511 221 E N -0.697 119.449 120.200 -0.090 0.000 2.086 221 E HA -0.295 4.055 4.350 -0.000 0.000 0.205 221 E C 2.328 178.867 176.600 -0.101 0.000 1.027 221 E CA 2.354 58.686 56.400 -0.113 0.000 0.830 221 E CB -0.524 29.169 29.700 -0.012 0.000 0.751 221 E HN 0.441 nan 8.360 nan 0.000 0.456 222 V N -0.234 119.679 119.914 -0.002 0.000 2.591 222 V HA -0.194 3.926 4.120 -0.000 0.000 0.249 222 V C 1.863 177.881 176.094 -0.126 0.000 1.053 222 V CA 1.702 64.016 62.300 0.023 0.000 1.068 222 V CB -0.488 31.425 31.823 0.151 0.000 0.689 222 V HN 0.432 nan 8.190 nan 0.000 0.462 223 Y N 1.859 121.979 120.300 -0.299 0.000 2.014 223 Y HA -0.325 4.224 4.550 -0.001 0.000 0.272 223 Y C 2.760 178.405 175.900 -0.425 0.000 1.164 223 Y CA 2.852 60.648 58.100 -0.507 0.000 1.114 223 Y CB -0.391 37.890 38.460 -0.299 0.000 0.961 223 Y HN 0.192 nan 8.280 nan 0.000 0.489 224 R N 0.084 120.398 120.500 -0.309 0.000 2.119 224 R HA -0.272 4.068 4.340 -0.000 0.000 0.246 224 R C 2.306 178.479 176.300 -0.213 0.000 1.146 224 R CA 1.623 57.572 56.100 -0.252 0.000 0.962 224 R CB -0.736 29.428 30.300 -0.227 0.000 0.863 224 R HN 0.516 nan 8.270 nan 0.000 0.442 225 N N 1.016 119.615 118.700 -0.167 0.000 2.084 225 N HA -0.157 4.582 4.740 -0.000 0.000 0.190 225 N C 1.807 177.254 175.510 -0.105 0.000 1.030 225 N CA 1.299 54.303 53.050 -0.077 0.000 0.849 225 N CB 0.024 38.521 38.487 0.016 0.000 1.012 225 N HN 0.211 nan 8.380 nan 0.000 0.423 226 L N 0.771 121.863 121.223 -0.218 0.000 2.056 226 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 226 L C 2.551 179.324 176.870 -0.161 0.000 1.078 226 L CA 0.901 55.622 54.840 -0.199 0.000 0.749 226 L CB -0.346 41.459 42.059 -0.423 0.000 0.901 226 L HN 0.079 nan 8.230 nan 0.000 0.433 227 K N 0.524 120.670 120.400 -0.422 0.000 1.978 227 K HA -0.207 4.113 4.320 -0.000 0.000 0.214 227 K C 1.860 178.378 176.600 -0.136 0.000 1.049 227 K CA 1.454 57.514 56.287 -0.379 0.000 0.939 227 K CB -0.564 31.497 32.500 -0.731 0.000 0.721 227 K HN 0.323 nan 8.250 nan 0.000 0.441 228 E N 0.515 120.661 120.200 -0.090 0.000 2.108 228 E HA -0.230 4.119 4.350 -0.000 0.000 0.203 228 E C 1.702 178.276 176.600 -0.043 0.000 1.022 228 E CA 1.490 57.876 56.400 -0.023 0.000 0.823 228 E CB -0.187 29.505 29.700 -0.014 0.000 0.744 228 E HN 0.278 nan 8.360 nan 0.000 0.456 229 R N -0.422 120.048 120.500 -0.050 0.000 2.366 229 R HA 0.031 4.371 4.340 -0.000 0.000 0.201 229 R C 1.154 177.301 176.300 -0.256 0.000 1.057 229 R CA 0.472 56.514 56.100 -0.097 0.000 1.086 229 R CB -0.061 30.227 30.300 -0.020 0.000 0.914 229 R HN 0.302 nan 8.270 nan 0.000 0.476 230 G N 0.141 108.831 108.800 -0.184 0.000 2.143 230 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.249 230 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.249 230 G C 0.068 174.812 174.900 -0.259 0.000 0.981 230 G CA -0.290 44.682 45.100 -0.213 0.000 0.665 230 G HN 0.257 nan 8.290 nan 0.000 0.528 231 F N -0.539 119.346 119.950 -0.108 0.000 2.375 231 F HA 0.587 5.114 4.527 0.000 0.000 0.313 231 F C 1.048 176.794 175.800 -0.089 0.000 1.176 231 F CA -0.746 57.199 58.000 -0.090 0.000 1.142 231 F CB 1.104 40.030 39.000 -0.124 0.000 1.275 231 F HN -0.042 nan 8.300 nan 0.000 0.544 232 V N 2.338 122.385 119.914 0.221 0.000 2.383 232 V HA 0.306 4.426 4.120 -0.000 0.000 0.275 232 V C -0.459 175.736 176.094 0.169 0.000 1.036 232 V CA -0.687 61.683 62.300 0.117 0.000 0.889 232 V CB 1.135 33.001 31.823 0.072 0.000 0.985 232 V HN 0.422 nan 8.190 nan 0.000 0.459 233 V N 6.386 126.303 119.914 0.005 0.000 2.313 233 V HA 0.435 4.554 4.120 -0.000 0.000 0.278 233 V C 0.167 176.400 176.094 0.232 0.000 1.017 233 V CA -0.677 61.625 62.300 0.004 0.000 0.823 233 V CB 0.943 32.532 31.823 -0.391 0.000 1.010 233 V HN 0.844 nan 8.190 nan 0.000 0.443 234 K N 1.562 122.158 120.400 0.327 0.000 2.258 234 K HA 0.540 4.860 4.320 -0.000 0.000 0.236 234 K C 0.148 177.001 176.600 0.421 0.000 1.008 234 K CA -0.795 55.724 56.287 0.386 0.000 0.869 234 K CB 1.785 34.520 32.500 0.392 0.000 1.171 234 K HN 0.530 nan 8.250 nan 0.000 0.447 235 T N -0.301 114.490 114.554 0.396 0.000 2.934 235 T HA 0.034 4.383 4.350 -0.000 0.000 0.306 235 T C 1.037 175.937 174.700 0.335 0.000 1.042 235 T CA 0.161 62.475 62.100 0.357 0.000 1.145 235 T CB 0.134 69.183 68.868 0.301 0.000 0.982 235 T HN 0.678 nan 8.240 nan 0.000 0.544 236 G N 3.446 112.407 108.800 0.268 0.000 3.233 236 G HA2 0.078 4.037 3.960 -0.000 0.000 0.227 236 G HA3 0.078 4.037 3.960 -0.000 0.000 0.227 236 G C 0.861 175.934 174.900 0.289 0.000 1.175 236 G CA -0.259 45.010 45.100 0.282 0.000 0.781 236 G HN 0.807 nan 8.290 nan 0.000 0.542 237 F N 1.409 121.442 119.950 0.139 0.000 2.171 237 F HA 0.054 4.581 4.527 0.000 0.000 0.300 237 F C 2.255 178.075 175.800 0.034 0.000 1.090 237 F CA 1.327 59.368 58.000 0.069 0.000 1.293 237 F CB 0.154 39.184 39.000 0.050 0.000 1.013 237 F HN 0.073 nan 8.300 nan 0.000 0.486 238 K N -0.685 119.590 120.400 -0.209 0.000 2.362 238 K HA -0.094 4.226 4.320 -0.000 0.000 0.200 238 K C 0.801 176.983 176.600 -0.697 0.000 1.046 238 K CA 0.937 56.903 56.287 -0.536 0.000 0.952 238 K CB -0.294 31.937 32.500 -0.447 0.000 0.753 238 K HN 0.313 nan 8.250 nan 0.000 0.466 239 F N -0.150 119.685 119.950 -0.192 0.000 2.647 239 F HA 0.246 4.772 4.527 -0.001 0.000 0.300 239 F C 1.161 176.860 175.800 -0.169 0.000 1.106 239 F CA -0.266 57.645 58.000 -0.148 0.000 1.313 239 F CB 0.544 39.490 39.000 -0.090 0.000 1.007 239 F HN -0.021 nan 8.300 nan 0.000 0.536 240 G N 1.370 110.075 108.800 -0.157 0.000 2.361 240 G HA2 -0.280 3.679 3.960 -0.000 0.000 0.294 240 G HA3 -0.280 3.679 3.960 -0.000 0.000 0.294 240 G C 0.211 175.106 174.900 -0.008 0.000 1.004 240 G CA 0.761 45.788 45.100 -0.123 0.000 0.870 240 G HN 0.509 nan 8.290 nan 0.000 0.510 241 S N -1.884 113.839 115.700 0.038 0.000 2.568 241 S HA 0.626 5.096 4.470 -0.000 0.000 0.293 241 S C 1.055 175.647 174.600 -0.013 0.000 1.089 241 S CA 0.344 58.549 58.200 0.009 0.000 0.945 241 S CB 1.878 65.076 63.200 -0.004 0.000 1.077 241 S HN 0.254 nan 8.310 nan 0.000 0.485 242 E N 1.935 122.067 120.200 -0.113 0.000 2.031 242 E HA 0.118 4.468 4.350 -0.000 0.000 0.193 242 E C -0.435 175.859 176.600 -0.510 0.000 0.994 242 E CA 1.697 57.878 56.400 -0.365 0.000 0.800 242 E CB 0.045 29.441 29.700 -0.507 0.000 0.752 242 E HN 0.643 nan 8.360 nan 0.000 0.447 243 F N -1.615 118.368 119.950 0.056 0.000 2.691 243 F HA 0.496 5.023 4.527 0.000 0.000 0.334 243 F C -0.170 175.618 175.800 -0.021 0.000 1.107 243 F CA -1.306 56.730 58.000 0.060 0.000 0.991 243 F CB 1.431 40.455 39.000 0.039 0.000 1.400 243 F HN -0.275 nan 8.300 nan 0.000 0.503 244 R N 0.578 121.191 120.500 0.189 0.000 2.574 244 R HA 0.808 5.147 4.340 -0.000 0.000 0.288 244 R C -2.676 173.521 176.300 -0.171 0.000 1.004 244 R CA -0.598 55.457 56.100 -0.076 0.000 0.895 244 R CB 1.997 32.248 30.300 -0.081 0.000 1.191 244 R HN 0.526 nan 8.270 nan 0.000 0.444 245 V N 4.847 124.531 119.914 -0.383 0.000 2.482 245 V HA 0.411 4.531 4.120 -0.000 0.000 0.295 245 V C -1.344 174.500 176.094 -0.416 0.000 1.026 245 V CA -0.682 61.419 62.300 -0.333 0.000 0.856 245 V CB 1.387 32.956 31.823 -0.424 0.000 1.001 245 V HN 0.657 nan 8.190 nan 0.000 0.424 246 Y N 3.175 123.486 120.300 0.018 0.000 2.387 246 Y HA 0.509 5.059 4.550 -0.000 0.000 0.330 246 Y C 1.375 177.413 175.900 0.229 0.000 1.133 246 Y CA -0.794 57.336 58.100 0.051 0.000 1.152 246 Y CB 1.252 39.704 38.460 -0.013 0.000 1.215 246 Y HN 0.434 nan 8.280 nan 0.000 0.466 247 R N 1.093 121.752 120.500 0.266 0.000 2.092 247 R HA -0.036 4.303 4.340 -0.000 0.000 0.231 247 R C -0.367 175.954 176.300 0.034 0.000 1.119 247 R CA 1.393 57.575 56.100 0.136 0.000 0.970 247 R CB 0.191 30.514 30.300 0.038 0.000 0.864 247 R HN 0.810 nan 8.270 nan 0.000 0.440 248 K N -2.218 118.220 120.400 0.062 0.000 2.658 248 K HA 0.368 4.688 4.320 -0.000 0.000 0.293 248 K C -1.539 175.026 176.600 -0.059 0.000 1.026 248 K CA -0.924 55.364 56.287 0.003 0.000 0.871 248 K CB 1.851 34.332 32.500 -0.031 0.000 1.524 248 K HN -0.226 nan 8.250 nan 0.000 0.400 249 V N 1.782 121.588 119.914 -0.181 0.000 2.524 249 V HA 0.203 4.323 4.120 -0.000 0.000 0.297 249 V C 0.139 175.983 176.094 -0.417 0.000 1.035 249 V CA -0.498 61.538 62.300 -0.440 0.000 0.867 249 V CB 1.364 32.679 31.823 -0.848 0.000 1.004 249 V HN 1.013 nan 8.190 nan 0.000 0.426 250 E N 2.829 122.838 120.200 -0.318 0.000 2.481 250 E HA 0.297 4.647 4.350 -0.000 0.000 0.198 250 E C 0.279 176.803 176.600 -0.128 0.000 1.027 250 E CA 0.462 56.775 56.400 -0.145 0.000 0.900 250 E CB 0.878 30.538 29.700 -0.067 0.000 0.993 250 E HN 0.723 nan 8.360 nan 0.000 0.482 251 S N -1.048 114.394 115.700 -0.430 0.000 2.712 251 S HA 0.022 4.492 4.470 -0.000 0.000 0.279 251 S C 0.721 175.117 174.600 -0.341 0.000 1.025 251 S CA -0.367 57.712 58.200 -0.203 0.000 0.861 251 S CB 0.570 63.736 63.200 -0.056 0.000 1.091 251 S HN 0.249 nan 8.310 nan 0.000 0.457 252 V N -0.832 119.025 119.914 -0.095 0.000 2.453 252 V HA -0.128 3.992 4.120 -0.000 0.000 0.252 252 V C 1.606 177.668 176.094 -0.052 0.000 1.068 252 V CA 2.196 64.455 62.300 -0.069 0.000 1.070 252 V CB -1.236 30.642 31.823 0.091 0.000 0.664 252 V HN 0.872 nan 8.190 nan 0.000 0.461 253 D N 0.406 120.793 120.400 -0.021 0.000 2.378 253 D HA -0.106 4.534 4.640 -0.000 0.000 0.222 253 D C 1.299 177.655 176.300 0.093 0.000 0.980 253 D CA 1.235 55.258 54.000 0.039 0.000 0.907 253 D CB -0.300 40.527 40.800 0.046 0.000 0.899 253 D HN 0.527 nan 8.370 nan 0.000 0.527 254 D N -0.121 120.263 120.400 -0.025 0.000 2.340 254 D HA 0.071 4.711 4.640 -0.000 0.000 0.220 254 D C 2.088 178.415 176.300 0.045 0.000 1.039 254 D CA -0.025 53.987 54.000 0.020 0.000 0.866 254 D CB 0.248 40.936 40.800 -0.187 0.000 0.913 254 D HN 0.247 nan 8.370 nan 0.000 0.523 255 L N 0.603 121.804 121.223 -0.037 0.000 2.179 255 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 255 L C -0.602 176.389 176.870 0.202 0.000 1.096 255 L CA 0.788 55.616 54.840 -0.020 0.000 0.779 255 L CB -0.972 41.069 42.059 -0.029 0.000 0.922 255 L HN -0.023 nan 8.230 nan 0.000 0.443 256 P HA -0.094 nan 4.420 nan 0.000 0.233 256 P C 0.190 177.364 177.300 -0.210 0.000 1.167 256 P CA 1.202 64.221 63.100 -0.135 0.000 0.770 256 P CB -0.014 31.442 31.700 -0.406 0.000 0.837 257 H N -1.409 117.772 119.070 0.186 0.000 2.524 257 H HA 0.214 4.769 4.556 -0.000 0.000 0.297 257 H C 0.565 175.880 175.328 -0.022 0.000 1.115 257 H CA -0.412 55.679 56.048 0.071 0.000 1.027 257 H CB -0.337 29.451 29.762 0.044 0.000 1.591 257 H HN 0.035 nan 8.280 nan 0.000 0.543 258 S N 0.277 115.866 115.700 -0.186 0.000 2.560 258 S HA -0.099 4.370 4.470 -0.000 0.000 0.276 258 S C 1.323 175.663 174.600 -0.432 0.000 1.350 258 S CA 0.250 58.013 58.200 -0.728 0.000 1.024 258 S CB 1.275 63.805 63.200 -1.117 0.000 0.864 258 S HN 0.827 nan 8.310 nan 0.000 0.536 259 E N 0.732 120.641 120.200 -0.485 0.000 2.399 259 E HA 0.173 4.523 4.350 -0.000 0.000 0.206 259 E C -0.644 175.612 176.600 -0.573 0.000 0.812 259 E CA -0.416 55.693 56.400 -0.486 0.000 1.138 259 E CB 0.053 29.450 29.700 -0.504 0.000 1.140 259 E HN 0.778 nan 8.360 nan 0.000 0.536 260 Y N 0.958 121.074 120.300 -0.306 0.000 2.446 260 Y HA 0.495 5.045 4.550 -0.001 0.000 0.338 260 Y C -0.238 175.448 175.900 -0.357 0.000 1.055 260 Y CA -1.309 56.606 58.100 -0.309 0.000 1.101 260 Y CB 1.940 40.193 38.460 -0.345 0.000 1.221 260 Y HN -0.052 nan 8.280 nan 0.000 0.460 261 L N 3.516 124.661 121.223 -0.130 0.000 2.295 261 L HA 0.552 4.892 4.340 -0.000 0.000 0.285 261 L C -1.014 175.758 176.870 -0.164 0.000 1.035 261 L CA -1.004 53.719 54.840 -0.195 0.000 0.806 261 L CB 1.364 43.289 42.059 -0.224 0.000 1.214 261 L HN 0.358 nan 8.230 nan 0.000 0.426 262 V N 2.306 122.161 119.914 -0.099 0.000 2.378 262 V HA 0.325 4.445 4.120 -0.000 0.000 0.288 262 V C -0.435 175.631 176.094 -0.047 0.000 1.016 262 V CA -0.734 61.529 62.300 -0.063 0.000 0.840 262 V CB 1.614 33.471 31.823 0.056 0.000 0.994 262 V HN 0.608 nan 8.190 nan 0.000 0.431 263 D N 3.242 123.559 120.400 -0.139 0.000 2.332 263 D HA 0.594 5.233 4.640 -0.000 0.000 0.252 263 D C -0.330 176.037 176.300 0.112 0.000 1.050 263 D CA -0.231 53.752 54.000 -0.029 0.000 0.970 263 D CB 2.094 42.881 40.800 -0.021 0.000 1.141 263 D HN 0.363 nan 8.370 nan 0.000 0.485 264 I N 1.421 122.069 120.570 0.131 0.000 2.382 264 I HA 0.309 4.479 4.170 -0.000 0.000 0.285 264 I C 0.646 176.853 176.117 0.150 0.000 1.007 264 I CA -0.404 60.988 61.300 0.153 0.000 1.142 264 I CB 1.781 39.852 38.000 0.118 0.000 1.289 264 I HN 0.392 nan 8.210 nan 0.000 0.453 265 A N 3.555 126.482 122.820 0.179 0.000 1.942 265 A HA 0.137 4.457 4.320 -0.000 0.000 0.209 265 A C 0.851 178.475 177.584 0.067 0.000 1.214 265 A CA 0.426 52.528 52.037 0.107 0.000 0.686 265 A CB -0.024 19.006 19.000 0.050 0.000 0.871 265 A HN 0.737 nan 8.150 nan 0.000 0.460 266 D N -1.014 119.449 120.400 0.105 0.000 3.254 266 D HA -0.167 4.473 4.640 -0.000 0.000 0.216 266 D C 0.760 177.096 176.300 0.060 0.000 1.556 266 D CA 1.590 55.646 54.000 0.094 0.000 1.105 266 D CB -1.210 39.623 40.800 0.056 0.000 0.682 266 D HN 0.229 nan 8.370 nan 0.000 0.810 267 S N 0.085 115.808 115.700 0.038 0.000 2.660 267 S HA 0.026 4.496 4.470 -0.000 0.000 0.223 267 S C 0.866 175.456 174.600 -0.017 0.000 0.963 267 S CA 0.200 58.406 58.200 0.011 0.000 0.932 267 S CB 0.005 63.214 63.200 0.015 0.000 0.775 267 S HN 0.131 nan 8.310 nan 0.000 0.531 268 R N 1.948 122.436 120.500 -0.021 0.000 2.441 268 R HA 0.200 4.540 4.340 -0.000 0.000 0.284 268 R C 0.026 176.284 176.300 -0.071 0.000 1.070 268 R CA -0.178 55.901 56.100 -0.035 0.000 1.047 268 R CB 0.501 30.787 30.300 -0.022 0.000 1.016 268 R HN 0.317 nan 8.270 nan 0.000 0.477 269 E N 2.325 122.484 120.200 -0.068 0.000 2.465 269 E HA -0.044 4.306 4.350 -0.000 0.000 0.260 269 E C -0.394 176.138 176.600 -0.112 0.000 0.980 269 E CA 0.401 56.748 56.400 -0.090 0.000 0.927 269 E CB 0.487 30.147 29.700 -0.066 0.000 0.934 269 E HN 0.185 nan 8.360 nan 0.000 0.459 270 I N 3.906 124.376 120.570 -0.167 0.000 2.389 270 I HA 0.233 4.403 4.170 -0.000 0.000 0.288 270 I C 0.332 176.334 176.117 -0.193 0.000 0.999 270 I CA -0.692 60.482 61.300 -0.210 0.000 1.129 270 I CB 1.342 39.117 38.000 -0.374 0.000 1.288 270 I HN 0.387 nan 8.210 nan 0.000 0.444 271 R N 4.320 124.735 120.500 -0.142 0.000 2.570 271 R HA 0.136 4.476 4.340 -0.000 0.000 0.277 271 R C 1.349 177.551 176.300 -0.163 0.000 1.039 271 R CA -0.107 55.921 56.100 -0.121 0.000 1.065 271 R CB 0.693 30.946 30.300 -0.079 0.000 0.964 271 R HN 0.564 nan 8.270 nan 0.000 0.428 272 L N 2.688 123.825 121.223 -0.143 0.000 2.131 272 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 272 L C 2.128 178.926 176.870 -0.121 0.000 1.092 272 L CA 1.158 55.899 54.840 -0.165 0.000 0.759 272 L CB -0.212 41.784 42.059 -0.105 0.000 0.903 272 L HN 0.741 nan 8.230 nan 0.000 0.435 273 I N -0.188 120.341 120.570 -0.067 0.000 2.226 273 I HA -0.340 3.829 4.170 -0.000 0.000 0.245 273 I C 1.968 178.060 176.117 -0.042 0.000 1.100 273 I CA 1.484 62.765 61.300 -0.032 0.000 1.374 273 I CB -0.023 37.964 38.000 -0.023 0.000 1.057 273 I HN 0.308 nan 8.210 nan 0.000 0.413 274 D N 0.352 120.710 120.400 -0.071 0.000 2.097 274 D HA -0.183 4.457 4.640 -0.000 0.000 0.197 274 D C 1.995 178.260 176.300 -0.059 0.000 0.984 274 D CA 1.120 55.088 54.000 -0.052 0.000 0.826 274 D CB -0.390 40.378 40.800 -0.055 0.000 0.973 274 D HN 0.322 nan 8.370 nan 0.000 0.460 275 L N 0.898 122.027 121.223 -0.157 0.000 2.012 275 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 275 L C 2.209 178.979 176.870 -0.166 0.000 1.073 275 L CA 2.070 56.772 54.840 -0.230 0.000 0.748 275 L CB -0.448 41.257 42.059 -0.591 0.000 0.891 275 L HN -0.015 nan 8.230 nan 0.000 0.431 276 A N -0.030 122.724 122.820 -0.110 0.000 1.884 276 A HA -0.361 3.959 4.320 -0.000 0.000 0.219 276 A C 2.444 180.100 177.584 0.120 0.000 1.197 276 A CA 2.437 54.556 52.037 0.136 0.000 0.637 276 A CB -0.874 18.218 19.000 0.153 0.000 0.827 276 A HN 0.575 nan 8.150 nan 0.000 0.450 277 R N -0.759 119.774 120.500 0.054 0.000 2.103 277 R HA -0.144 4.196 4.340 -0.000 0.000 0.234 277 R C 2.473 178.806 176.300 0.055 0.000 1.132 277 R CA 1.838 57.968 56.100 0.049 0.000 0.925 277 R CB -0.596 29.719 30.300 0.025 0.000 0.842 277 R HN 0.489 nan 8.270 nan 0.000 0.430 278 A N -0.003 122.843 122.820 0.043 0.000 1.869 278 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 278 A C 2.336 179.947 177.584 0.045 0.000 1.203 278 A CA 2.229 54.285 52.037 0.032 0.000 0.638 278 A CB -1.057 17.971 19.000 0.046 0.000 0.831 278 A HN 0.271 nan 8.150 nan 0.000 0.450 279 V N -0.128 119.842 119.914 0.094 0.000 2.295 279 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 279 V C 2.694 178.885 176.094 0.162 0.000 1.049 279 V CA 2.438 64.836 62.300 0.164 0.000 1.024 279 V CB -0.775 31.240 31.823 0.319 0.000 0.648 279 V HN 0.718 nan 8.190 nan 0.000 0.447 280 R N -0.338 120.262 120.500 0.167 0.000 2.189 280 R HA -0.119 4.221 4.340 -0.000 0.000 0.223 280 R C 2.044 178.396 176.300 0.087 0.000 1.092 280 R CA 1.367 57.545 56.100 0.129 0.000 0.989 280 R CB -0.234 30.136 30.300 0.117 0.000 0.876 280 R HN 0.502 nan 8.270 nan 0.000 0.457 281 L N -0.242 121.026 121.223 0.076 0.000 2.102 281 L HA 0.194 4.533 4.340 -0.000 0.000 0.202 281 L C 2.245 179.154 176.870 0.064 0.000 1.076 281 L CA 1.602 56.482 54.840 0.066 0.000 0.761 281 L CB -0.471 41.625 42.059 0.061 0.000 0.921 281 L HN 0.196 nan 8.230 nan 0.000 0.444 282 A N -0.358 122.488 122.820 0.044 0.000 1.869 282 A HA -0.335 3.984 4.320 -0.000 0.000 0.218 282 A C 2.146 179.749 177.584 0.032 0.000 1.203 282 A CA 2.363 54.407 52.037 0.012 0.000 0.638 282 A CB -0.898 18.104 19.000 0.002 0.000 0.831 282 A HN 0.679 nan 8.150 nan 0.000 0.450 283 Q N -0.863 118.975 119.800 0.063 0.000 2.096 283 Q HA -0.222 4.117 4.340 -0.000 0.000 0.204 283 Q C 1.763 177.792 176.000 0.049 0.000 0.982 283 Q CA 1.651 57.490 55.803 0.061 0.000 0.850 283 Q CB -0.395 28.389 28.738 0.076 0.000 0.901 283 Q HN 0.730 nan 8.270 nan 0.000 0.422 284 N N -0.262 118.470 118.700 0.053 0.000 2.453 284 N HA -0.076 4.663 4.740 -0.000 0.000 0.183 284 N C 0.994 176.536 175.510 0.054 0.000 1.041 284 N CA 0.565 53.644 53.050 0.049 0.000 0.900 284 N CB 0.360 38.877 38.487 0.049 0.000 0.961 284 N HN -0.018 nan 8.380 nan 0.000 0.443 285 V N -0.323 119.626 119.914 0.059 0.000 3.528 285 V HA 0.216 4.336 4.120 -0.000 0.000 0.294 285 V C 0.080 176.192 176.094 0.030 0.000 1.404 285 V CA -0.095 62.248 62.300 0.072 0.000 1.065 285 V CB -0.378 31.529 31.823 0.140 0.000 0.904 285 V HN 0.249 nan 8.190 nan 0.000 0.435 286 R N 0.580 121.092 120.500 0.020 0.000 3.261 286 R HA -0.173 4.167 4.340 -0.000 0.000 0.257 286 R C -0.229 176.049 176.300 -0.037 0.000 1.014 286 R CA 0.626 56.730 56.100 0.006 0.000 0.681 286 R CB -1.300 29.015 30.300 0.023 0.000 1.155 286 R HN 0.463 nan 8.270 nan 0.000 0.424 287 K N -0.128 120.241 120.400 -0.052 0.000 2.466 287 K HA 0.576 4.896 4.320 -0.000 0.000 0.260 287 K C -0.540 176.044 176.600 -0.027 0.000 1.011 287 K CA -1.227 54.998 56.287 -0.103 0.000 0.871 287 K CB 1.709 34.089 32.500 -0.201 0.000 1.404 287 K HN -0.092 nan 8.250 nan 0.000 0.450 288 R N 0.651 121.159 120.500 0.015 0.000 2.486 288 R HA 0.386 4.726 4.340 -0.000 0.000 0.286 288 R C -0.731 175.606 176.300 0.062 0.000 0.999 288 R CA -0.668 55.507 56.100 0.124 0.000 0.993 288 R CB 0.838 31.333 30.300 0.324 0.000 1.084 288 R HN 0.417 nan 8.270 nan 0.000 0.487 289 M N 2.502 122.111 119.600 0.015 0.000 2.113 289 M HA 0.359 4.838 4.480 -0.000 0.000 0.352 289 M C -1.478 174.687 176.300 -0.225 0.000 1.170 289 M CA -0.373 54.842 55.300 -0.142 0.000 1.053 289 M CB 1.294 33.814 32.600 -0.133 0.000 1.601 289 M HN 0.283 nan 8.290 nan 0.000 0.459 290 V N 6.631 126.317 119.914 -0.379 0.000 2.531 290 V HA 0.524 4.643 4.120 -0.000 0.000 0.301 290 V C -1.030 174.826 176.094 -0.397 0.000 1.034 290 V CA -0.589 61.534 62.300 -0.296 0.000 0.865 290 V CB 1.700 33.337 31.823 -0.310 0.000 0.995 290 V HN 0.687 nan 8.190 nan 0.000 0.424 291 F N 2.791 122.813 119.950 0.120 0.000 2.422 291 F HA 0.758 5.285 4.527 -0.001 0.000 0.333 291 F C 0.676 176.587 175.800 0.185 0.000 1.095 291 F CA -0.540 57.538 58.000 0.130 0.000 1.038 291 F CB 1.495 40.559 39.000 0.107 0.000 1.156 291 F HN 0.532 nan 8.300 nan 0.000 0.483 292 A N 3.549 126.542 122.820 0.288 0.000 2.290 292 A HA 0.667 4.987 4.320 -0.000 0.000 0.310 292 A C -1.491 176.148 177.584 0.091 0.000 1.202 292 A CA -0.486 51.552 52.037 0.002 0.000 0.837 292 A CB -0.042 18.945 19.000 -0.023 0.000 1.139 292 A HN 0.797 nan 8.150 nan 0.000 0.509 293 Y N 0.778 120.943 120.300 -0.226 0.000 2.386 293 Y HA 0.611 5.161 4.550 -0.000 0.000 0.334 293 Y C 0.761 176.557 175.900 -0.174 0.000 1.002 293 Y CA -0.650 57.371 58.100 -0.132 0.000 1.068 293 Y CB 0.671 39.086 38.460 -0.074 0.000 1.203 293 Y HN 1.562 nan 8.280 nan 0.000 0.443 294 G N 3.629 112.347 108.800 -0.135 0.000 2.672 294 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.324 294 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.324 294 G C 0.832 175.546 174.900 -0.310 0.000 1.286 294 G CA 0.767 45.756 45.100 -0.186 0.000 1.004 294 G HN 0.692 nan 8.290 nan 0.000 0.548 295 K N 1.922 122.127 120.400 -0.325 0.000 2.459 295 K HA 0.088 4.408 4.320 -0.000 0.000 0.193 295 K C 1.047 177.322 176.600 -0.542 0.000 1.030 295 K CA 0.375 56.472 56.287 -0.317 0.000 1.026 295 K CB -0.142 32.250 32.500 -0.180 0.000 0.809 295 K HN 0.493 nan 8.250 nan 0.000 0.504 296 N N 0.030 118.197 118.700 -0.888 0.000 2.530 296 N HA 0.282 5.022 4.740 -0.000 0.000 0.283 296 N C -0.780 174.028 175.510 -1.170 0.000 1.238 296 N CA -0.363 52.149 53.050 -0.897 0.000 0.971 296 N CB 0.801 38.776 38.487 -0.852 0.000 1.195 296 N HN -0.173 nan 8.380 nan 0.000 0.583 297 Y N 0.009 120.201 120.300 -0.180 0.000 2.421 297 Y HA 0.440 4.989 4.550 -0.001 0.000 0.339 297 Y C -0.537 175.458 175.900 0.158 0.000 0.996 297 Y CA -0.762 57.351 58.100 0.021 0.000 1.046 297 Y CB 1.576 39.967 38.460 -0.114 0.000 1.226 297 Y HN 0.266 nan 8.280 nan 0.000 0.445 298 L N 2.464 123.909 121.223 0.371 0.000 2.322 298 L HA 0.809 5.149 4.340 -0.000 0.000 0.269 298 L C -0.856 176.060 176.870 0.076 0.000 1.012 298 L CA -0.611 54.327 54.840 0.164 0.000 0.815 298 L CB 1.870 44.024 42.059 0.159 0.000 1.295 298 L HN 0.888 nan 8.230 nan 0.000 0.438 299 C N 1.782 120.933 119.300 -0.248 0.000 2.898 299 C HA 0.772 5.232 4.460 -0.000 0.000 0.304 299 C C -1.474 173.276 174.990 -0.399 0.000 1.237 299 C CA -0.781 58.075 59.018 -0.270 0.000 1.529 299 C CB 1.032 28.334 27.740 -0.731 0.000 2.021 299 C HN 0.562 nan 8.230 nan 0.000 0.474 300 F N 2.540 122.492 119.950 0.002 0.000 2.557 300 F HA 0.547 5.075 4.527 0.000 0.000 0.316 300 F C -0.166 175.760 175.800 0.210 0.000 1.141 300 F CA -0.409 57.664 58.000 0.122 0.000 0.922 300 F CB 1.586 40.637 39.000 0.084 0.000 1.194 300 F HN 0.575 nan 8.300 nan 0.000 0.443 301 E N 2.850 123.318 120.200 0.447 0.000 2.216 301 E HA 0.303 4.652 4.350 -0.000 0.000 0.260 301 E C -0.600 176.221 176.600 0.367 0.000 0.880 301 E CA -0.899 55.727 56.400 0.376 0.000 0.765 301 E CB 1.448 31.344 29.700 0.325 0.000 1.174 301 E HN 0.569 nan 8.360 nan 0.000 0.417 302 R N 2.949 123.638 120.500 0.315 0.000 2.623 302 R HA 0.178 4.517 4.340 -0.000 0.000 0.271 302 R C -0.698 175.641 176.300 0.066 0.000 1.043 302 R CA 0.173 56.314 56.100 0.069 0.000 1.083 302 R CB 0.397 30.669 30.300 -0.046 0.000 0.974 302 R HN 0.347 nan 8.270 nan 0.000 0.436 303 V N 1.332 121.266 119.914 0.033 0.000 2.851 303 V HA 0.232 4.352 4.120 -0.000 0.000 0.307 303 V C 1.000 177.128 176.094 0.057 0.000 1.129 303 V CA -1.110 61.216 62.300 0.044 0.000 0.932 303 V CB 1.954 33.802 31.823 0.041 0.000 1.024 303 V HN 0.834 nan 8.190 nan 0.000 0.426 304 K N 1.416 121.836 120.400 0.033 0.000 2.127 304 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 304 K C 0.583 177.189 176.600 0.009 0.000 1.047 304 K CA 2.593 58.904 56.287 0.039 0.000 0.927 304 K CB -0.012 32.492 32.500 0.006 0.000 0.716 304 K HN 1.152 nan 8.250 nan 0.000 0.450 305 V N 0.000 119.843 119.914 -0.119 0.000 2.409 305 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 305 V CA 0.000 62.069 62.300 -0.385 0.000 1.235 305 V CB 0.000 31.664 31.823 -0.266 0.000 1.184 305 V HN 0.000 nan 8.190 nan 0.000 0.556