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 1g1a_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKILITGGAG FIGSAVVRHI IKNTQDTVVN IDKLTYAGNL ESLSDISESN DATA SEQUENCE RYNFEHADIC DSAEITRIFE QYQPDAVMHL AAESHVDRSI TGPAAFIETN DATA SEQUENCE IVGTYALLEV ARKYWSALGE DKKNNFRFHH ISTDEVYGDL PHPDEVENSV DATA SEQUENCE TLPLFTETTA YAPSSPYSAS KASSDHLVRA WRRTYGLPTI VTNCSNNYGP DATA SEQUENCE YHFPEKLIPL VILNALEGKP LPIYGKGDQI RDWLYVEDHA RALHMVVTEG DATA SEQUENCE KAGETYNIGG HNEKKNLDVV FTICDLLDEI VPKATSYREQ ITYVADRPGH DATA SEQUENCE DRRYAIDAGK ISRELGWKPL ETFESGIRKT VEWYLANTQW VNNVKSGAYQ DATA SEQUENCE SW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.335 176.300 0.059 0.000 1.140 1 M CA 0.000 55.339 55.300 0.065 0.000 0.988 1 M CB 0.000 32.635 32.600 0.058 0.000 1.302 2 K N 5.193 125.633 120.400 0.065 0.000 2.248 2 K HA 0.669 4.988 4.320 -0.001 0.000 0.281 2 K C -1.594 175.012 176.600 0.009 0.000 1.054 2 K CA -0.094 56.219 56.287 0.045 0.000 0.903 2 K CB 0.571 33.114 32.500 0.073 0.000 1.077 2 K HN 0.656 nan 8.250 nan 0.000 0.474 3 I N 6.002 126.553 120.570 -0.032 0.000 2.362 3 I HA 0.276 4.446 4.170 -0.001 0.000 0.289 3 I C -0.434 175.591 176.117 -0.153 0.000 0.994 3 I CA -1.081 60.173 61.300 -0.076 0.000 1.158 3 I CB 1.402 39.377 38.000 -0.042 0.000 1.315 3 I HN 0.464 nan 8.210 nan 0.000 0.451 4 L N 7.967 129.058 121.223 -0.221 0.000 2.265 4 L HA 0.555 4.894 4.340 -0.001 0.000 0.288 4 L C -0.774 175.942 176.870 -0.257 0.000 1.058 4 L CA -0.156 54.491 54.840 -0.321 0.000 0.809 4 L CB 0.512 42.259 42.059 -0.519 0.000 1.179 4 L HN 0.517 nan 8.230 nan 0.000 0.429 5 I N 4.200 124.640 120.570 -0.216 0.000 2.465 5 I HA 0.353 4.522 4.170 -0.001 0.000 0.291 5 I C 0.055 176.104 176.117 -0.114 0.000 1.014 5 I CA -0.566 60.638 61.300 -0.159 0.000 1.093 5 I CB 2.229 40.156 38.000 -0.121 0.000 1.267 5 I HN 0.573 nan 8.210 nan 0.000 0.431 6 T N 0.726 115.238 114.554 -0.070 0.000 2.902 6 T HA 0.585 4.934 4.350 -0.001 0.000 0.283 6 T C 0.854 175.547 174.700 -0.012 0.000 1.009 6 T CA -0.005 62.096 62.100 0.002 0.000 1.051 6 T CB 1.703 70.652 68.868 0.135 0.000 0.999 6 T HN 1.076 nan 8.240 nan 0.000 0.474 7 G N 0.865 109.671 108.800 0.010 0.000 2.160 7 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.251 7 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.251 7 G C 1.016 175.901 174.900 -0.024 0.000 1.008 7 G CA 0.242 45.335 45.100 -0.012 0.000 0.724 7 G HN 1.453 nan 8.290 nan 0.000 0.514 8 G N -0.141 108.664 108.800 0.008 0.000 2.471 8 G HA2 0.258 4.217 3.960 -0.001 0.000 0.219 8 G HA3 0.258 4.217 3.960 -0.001 0.000 0.219 8 G C 1.542 176.447 174.900 0.009 0.000 1.125 8 G CA 1.657 46.762 45.100 0.007 0.000 0.775 8 G HN 1.623 nan 8.290 nan 0.000 0.548 9 A N 0.109 122.951 122.820 0.036 0.000 2.307 9 A HA 0.601 4.920 4.320 -0.001 0.000 0.218 9 A C 1.403 179.003 177.584 0.027 0.000 1.228 9 A CA 0.594 52.637 52.037 0.010 0.000 0.857 9 A CB -0.112 18.887 19.000 -0.002 0.000 0.897 9 A HN 0.471 nan 8.150 nan 0.000 0.495 10 G N -2.037 106.765 108.800 0.003 0.000 2.537 10 G HA2 0.376 4.335 3.960 -0.001 0.000 0.297 10 G HA3 0.376 4.335 3.960 -0.001 0.000 0.297 10 G C 0.596 175.545 174.900 0.081 0.000 1.310 10 G CA -0.247 44.867 45.100 0.023 0.000 1.027 10 G HN 0.130 nan 8.290 nan 0.000 0.505 11 F N 0.095 120.023 119.950 -0.037 0.000 2.011 11 F HA -0.131 4.396 4.527 -0.001 0.000 0.296 11 F C 2.416 178.143 175.800 -0.123 0.000 1.144 11 F CA 1.779 59.764 58.000 -0.024 0.000 1.185 11 F CB -0.465 38.532 39.000 -0.005 0.000 0.961 11 F HN 0.224 nan 8.300 nan 0.000 0.485 12 I N 0.081 120.358 120.570 -0.489 0.000 2.353 12 I HA -0.110 4.059 4.170 -0.001 0.000 0.248 12 I C 2.746 178.622 176.117 -0.402 0.000 1.119 12 I CA 1.091 62.023 61.300 -0.613 0.000 1.417 12 I CB -1.415 36.336 38.000 -0.414 0.000 1.078 12 I HN 0.336 nan 8.210 nan 0.000 0.421 13 G N 1.175 109.820 108.800 -0.259 0.000 2.446 13 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.217 13 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.217 13 G C 1.838 176.616 174.900 -0.203 0.000 1.168 13 G CA 1.285 46.261 45.100 -0.207 0.000 0.771 13 G HN 0.507 nan 8.290 nan 0.000 0.551 14 S N 1.217 116.796 115.700 -0.202 0.000 2.382 14 S HA 0.117 4.586 4.470 -0.001 0.000 0.228 14 S C 2.580 176.997 174.600 -0.305 0.000 1.027 14 S CA 1.563 59.618 58.200 -0.242 0.000 0.991 14 S CB -0.465 62.567 63.200 -0.280 0.000 0.823 14 S HN 0.646 nan 8.310 nan 0.000 0.469 15 A N 1.314 123.921 122.820 -0.354 0.000 1.930 15 A HA 0.114 4.433 4.320 -0.001 0.000 0.217 15 A C 2.392 179.820 177.584 -0.260 0.000 1.175 15 A CA 1.482 53.311 52.037 -0.347 0.000 0.627 15 A CB -0.984 17.744 19.000 -0.454 0.000 0.815 15 A HN 0.461 nan 8.150 nan 0.000 0.443 16 V N -0.462 119.294 119.914 -0.265 0.000 2.307 16 V HA -0.210 3.909 4.120 -0.001 0.000 0.245 16 V C 2.580 178.603 176.094 -0.118 0.000 1.045 16 V CA 1.930 64.112 62.300 -0.197 0.000 1.024 16 V CB -0.731 30.954 31.823 -0.230 0.000 0.651 16 V HN 0.370 nan 8.190 nan 0.000 0.449 17 V N -0.007 119.829 119.914 -0.130 0.000 2.261 17 V HA -0.277 3.842 4.120 -0.001 0.000 0.246 17 V C 2.590 178.607 176.094 -0.129 0.000 1.047 17 V CA 2.170 64.414 62.300 -0.093 0.000 1.015 17 V CB -0.826 30.958 31.823 -0.066 0.000 0.642 17 V HN 0.458 nan 8.190 nan 0.000 0.446 18 R N -0.709 119.688 120.500 -0.171 0.000 2.117 18 R HA -0.245 4.094 4.340 -0.001 0.000 0.243 18 R C 2.326 178.559 176.300 -0.111 0.000 1.143 18 R CA 2.074 58.075 56.100 -0.166 0.000 0.968 18 R CB -0.598 29.590 30.300 -0.187 0.000 0.863 18 R HN 0.688 nan 8.270 nan 0.000 0.444 19 H N 0.722 119.679 119.070 -0.188 0.000 2.357 19 H HA -0.016 4.539 4.556 -0.001 0.000 0.301 19 H C 1.849 177.048 175.328 -0.216 0.000 1.082 19 H CA 1.682 57.618 56.048 -0.185 0.000 1.342 19 H CB -0.084 29.559 29.762 -0.199 0.000 1.389 19 H HN 0.091 nan 8.280 nan 0.000 0.511 20 I N -0.082 120.308 120.570 -0.301 0.000 2.315 20 I HA -0.205 3.965 4.170 -0.001 0.000 0.248 20 I C 1.701 177.665 176.117 -0.256 0.000 1.117 20 I CA 0.536 61.617 61.300 -0.365 0.000 1.404 20 I CB -0.076 37.812 38.000 -0.186 0.000 1.071 20 I HN 0.318 nan 8.210 nan 0.000 0.419 21 I N 0.827 121.291 120.570 -0.176 0.000 2.333 21 I HA -0.178 3.991 4.170 -0.001 0.000 0.246 21 I C 2.317 178.351 176.117 -0.138 0.000 1.106 21 I CA 1.580 62.806 61.300 -0.122 0.000 1.411 21 I CB -0.971 36.966 38.000 -0.106 0.000 1.082 21 I HN 0.231 nan 8.210 nan 0.000 0.420 22 K N 0.766 121.066 120.400 -0.167 0.000 2.167 22 K HA 0.007 4.326 4.320 -0.001 0.000 0.203 22 K C 0.832 177.330 176.600 -0.171 0.000 1.052 22 K CA 0.836 57.040 56.287 -0.138 0.000 0.956 22 K CB 0.119 32.557 32.500 -0.103 0.000 0.735 22 K HN 0.328 nan 8.250 nan 0.000 0.451 23 N N 0.627 119.141 118.700 -0.310 0.000 2.238 23 N HA 0.015 4.754 4.740 -0.001 0.000 0.235 23 N C -0.259 175.063 175.510 -0.313 0.000 1.209 23 N CA 0.188 53.053 53.050 -0.308 0.000 0.879 23 N CB 1.407 39.688 38.487 -0.343 0.000 1.136 23 N HN 0.173 nan 8.380 nan 0.000 0.517 24 T N -3.073 111.310 114.554 -0.286 0.000 2.838 24 T HA 0.292 4.641 4.350 -0.001 0.000 0.292 24 T C 0.419 175.068 174.700 -0.086 0.000 1.113 24 T CA -0.507 61.484 62.100 -0.182 0.000 1.008 24 T CB 2.278 70.987 68.868 -0.266 0.000 1.259 24 T HN -0.317 nan 8.240 nan 0.000 0.520 25 Q N 0.270 120.058 119.800 -0.020 0.000 2.424 25 Q HA 0.162 4.501 4.340 -0.001 0.000 0.204 25 Q C -0.102 175.907 176.000 0.015 0.000 0.933 25 Q CA 0.435 56.240 55.803 0.002 0.000 0.929 25 Q CB -0.022 28.729 28.738 0.022 0.000 1.037 25 Q HN 0.660 nan 8.270 nan 0.000 0.511 26 D N 1.946 122.361 120.400 0.025 0.000 2.361 26 D HA 0.078 4.717 4.640 -0.001 0.000 0.239 26 D C 0.573 176.884 176.300 0.019 0.000 1.200 26 D CA 0.516 54.541 54.000 0.040 0.000 0.915 26 D CB 0.933 41.785 40.800 0.086 0.000 1.170 26 D HN 0.076 nan 8.370 nan 0.000 0.444 27 T N -2.889 111.683 114.554 0.030 0.000 2.942 27 T HA 0.633 4.982 4.350 -0.001 0.000 0.289 27 T C -0.345 174.363 174.700 0.013 0.000 1.044 27 T CA -0.945 61.174 62.100 0.032 0.000 1.023 27 T CB 1.783 70.678 68.868 0.046 0.000 1.123 27 T HN 0.229 nan 8.240 nan 0.000 0.512 28 V N 0.503 120.422 119.914 0.009 0.000 2.932 28 V HA 0.777 4.896 4.120 -0.001 0.000 0.307 28 V C -1.357 174.634 176.094 -0.172 0.000 1.147 28 V CA -0.805 61.466 62.300 -0.048 0.000 0.951 28 V CB 1.945 33.776 31.823 0.014 0.000 1.031 28 V HN 1.061 nan 8.190 nan 0.000 0.426 29 V N 7.061 126.791 119.914 -0.308 0.000 2.357 29 V HA 0.544 4.663 4.120 -0.001 0.000 0.284 29 V C -0.179 175.681 176.094 -0.390 0.000 1.018 29 V CA -0.337 61.643 62.300 -0.534 0.000 0.841 29 V CB 1.279 32.509 31.823 -0.988 0.000 0.991 29 V HN 1.041 nan 8.190 nan 0.000 0.437 30 N N 7.019 125.526 118.700 -0.321 0.000 2.439 30 N HA 0.408 5.148 4.740 -0.001 0.000 0.249 30 N C -0.804 174.644 175.510 -0.104 0.000 1.003 30 N CA -0.630 52.360 53.050 -0.099 0.000 0.942 30 N CB 0.877 39.452 38.487 0.147 0.000 1.115 30 N HN 0.691 nan 8.380 nan 0.000 0.505 31 I N 2.851 123.350 120.570 -0.118 0.000 2.312 31 I HA 0.247 4.416 4.170 -0.001 0.000 0.290 31 I C -0.413 175.700 176.117 -0.006 0.000 1.008 31 I CA -0.394 60.828 61.300 -0.131 0.000 1.226 31 I CB 1.124 39.048 38.000 -0.127 0.000 1.371 31 I HN 0.486 nan 8.210 nan 0.000 0.468 32 D N 6.087 126.513 120.400 0.044 0.000 2.977 32 D HA 0.098 4.737 4.640 -0.001 0.000 0.220 32 D C 0.063 176.469 176.300 0.177 0.000 1.267 32 D CA -0.483 53.610 54.000 0.155 0.000 0.884 32 D CB 2.141 43.114 40.800 0.288 0.000 1.667 32 D HN 0.644 nan 8.370 nan 0.000 0.536 33 K N 3.041 123.506 120.400 0.107 0.000 2.444 33 K HA 0.192 4.511 4.320 -0.001 0.000 0.193 33 K C 0.528 177.254 176.600 0.209 0.000 1.024 33 K CA -0.070 56.275 56.287 0.098 0.000 1.077 33 K CB -0.083 32.425 32.500 0.013 0.000 0.833 33 K HN 0.495 nan 8.250 nan 0.000 0.517 34 L N 2.806 124.123 121.223 0.157 0.000 3.755 34 L HA -0.231 4.108 4.340 -0.001 0.000 0.587 34 L C 0.309 177.186 176.870 0.011 0.000 1.235 34 L CA 0.494 55.362 54.840 0.047 0.000 0.876 34 L CB -2.374 39.646 42.059 -0.064 0.000 1.431 34 L HN 0.591 nan 8.230 nan 0.000 0.840 35 T N -2.589 111.936 114.554 -0.048 0.000 2.793 35 T HA 0.275 4.624 4.350 -0.001 0.000 0.299 35 T C 1.307 175.934 174.700 -0.122 0.000 1.038 35 T CA 0.310 62.362 62.100 -0.079 0.000 0.948 35 T CB 0.343 69.091 68.868 -0.199 0.000 1.231 35 T HN 0.407 nan 8.240 nan 0.000 0.538 36 Y N -0.511 119.841 120.300 0.086 0.000 2.298 36 Y HA 0.055 4.604 4.550 -0.001 0.000 0.287 36 Y C 2.402 178.428 175.900 0.211 0.000 1.164 36 Y CA 0.739 58.938 58.100 0.166 0.000 1.229 36 Y CB -1.333 37.193 38.460 0.109 0.000 0.977 36 Y HN 0.600 nan 8.280 nan 0.000 0.538 37 A N 1.241 123.456 122.820 -1.008 0.000 2.123 37 A HA 0.303 4.622 4.320 -0.001 0.000 0.214 37 A C 1.714 179.103 177.584 -0.324 0.000 1.152 37 A CA 0.444 52.001 52.037 -0.801 0.000 0.728 37 A CB -1.057 17.395 19.000 -0.914 0.000 0.814 37 A HN 0.546 nan 8.150 nan 0.000 0.464 38 G N -0.390 108.355 108.800 -0.092 0.000 2.476 38 G HA2 0.424 4.383 3.960 -0.001 0.000 0.269 38 G HA3 0.424 4.383 3.960 -0.001 0.000 0.269 38 G C -0.637 174.419 174.900 0.261 0.000 1.195 38 G CA -0.337 44.792 45.100 0.049 0.000 0.843 38 G HN 0.176 nan 8.290 nan 0.000 0.545 39 N N 1.334 120.173 118.700 0.232 0.000 2.599 39 N HA 0.106 4.845 4.740 -0.001 0.000 0.283 39 N C 1.037 176.623 175.510 0.127 0.000 1.160 39 N CA -0.581 52.650 53.050 0.302 0.000 0.869 39 N CB 1.494 40.240 38.487 0.431 0.000 1.448 39 N HN 0.271 nan 8.380 nan 0.000 0.535 40 L N 1.685 122.900 121.223 -0.015 0.000 2.265 40 L HA -0.034 4.305 4.340 -0.001 0.000 0.215 40 L C 1.713 178.589 176.870 0.010 0.000 1.117 40 L CA 0.965 55.741 54.840 -0.108 0.000 0.782 40 L CB 0.047 41.970 42.059 -0.227 0.000 0.914 40 L HN 0.571 nan 8.230 nan 0.000 0.441 41 E N -0.195 120.083 120.200 0.129 0.000 2.204 41 E HA -0.152 4.197 4.350 -0.001 0.000 0.195 41 E C 2.105 178.887 176.600 0.303 0.000 0.990 41 E CA 1.170 57.705 56.400 0.225 0.000 0.821 41 E CB 0.015 29.884 29.700 0.280 0.000 0.750 41 E HN 0.387 nan 8.360 nan 0.000 0.477 42 S N 0.469 116.349 115.700 0.300 0.000 2.555 42 S HA 0.015 4.485 4.470 -0.001 0.000 0.230 42 S C 1.549 175.954 174.600 -0.325 0.000 0.978 42 S CA 0.530 58.706 58.200 -0.041 0.000 0.934 42 S CB 0.139 63.320 63.200 -0.032 0.000 0.766 42 S HN 0.201 nan 8.310 nan 0.000 0.533 43 L N 0.890 122.018 121.223 -0.159 0.000 2.766 43 L HA 0.144 4.483 4.340 -0.001 0.000 0.242 43 L C 2.180 178.935 176.870 -0.193 0.000 1.136 43 L CA 0.188 54.881 54.840 -0.245 0.000 0.933 43 L CB -0.107 41.789 42.059 -0.271 0.000 1.241 43 L HN 0.333 nan 8.230 nan 0.000 0.522 44 S N 0.597 116.255 115.700 -0.070 0.000 2.392 44 S HA -0.253 4.217 4.470 -0.001 0.000 0.232 44 S C 1.166 175.743 174.600 -0.039 0.000 1.041 44 S CA 1.937 60.124 58.200 -0.022 0.000 1.026 44 S CB -0.586 62.651 63.200 0.062 0.000 0.845 44 S HN 0.638 nan 8.310 nan 0.000 0.465 45 D N -0.626 119.748 120.400 -0.043 0.000 2.434 45 D HA 0.379 5.019 4.640 -0.001 0.000 0.232 45 D C 0.642 176.888 176.300 -0.091 0.000 1.166 45 D CA -0.217 53.758 54.000 -0.040 0.000 0.830 45 D CB 0.308 41.108 40.800 -0.001 0.000 0.960 45 D HN 0.463 nan 8.370 nan 0.000 0.497 46 I N -0.394 120.077 120.570 -0.166 0.000 4.916 46 I HA -0.006 4.163 4.170 -0.001 0.000 0.335 46 I C 1.531 177.448 176.117 -0.334 0.000 1.274 46 I CA 0.334 61.488 61.300 -0.244 0.000 1.365 46 I CB 0.242 38.042 38.000 -0.332 0.000 1.395 46 I HN 0.075 nan 8.210 nan 0.000 0.485 47 S N -0.175 115.326 115.700 -0.333 0.000 2.500 47 S HA -0.119 4.351 4.470 -0.001 0.000 0.239 47 S C 1.599 176.235 174.600 0.060 0.000 0.989 47 S CA 1.390 59.450 58.200 -0.233 0.000 0.951 47 S CB -0.280 62.868 63.200 -0.086 0.000 0.759 47 S HN 0.404 nan 8.310 nan 0.000 0.523 48 E N 1.435 121.648 120.200 0.022 0.000 2.447 48 E HA 0.258 4.608 4.350 -0.001 0.000 0.195 48 E C 0.623 177.271 176.600 0.080 0.000 1.028 48 E CA -0.032 56.408 56.400 0.067 0.000 0.876 48 E CB 0.324 30.046 29.700 0.036 0.000 0.885 48 E HN 0.487 nan 8.360 nan 0.000 0.500 49 S N 0.952 116.691 115.700 0.065 0.000 2.552 49 S HA -0.061 4.408 4.470 -0.001 0.000 0.289 49 S C 0.962 175.639 174.600 0.128 0.000 1.304 49 S CA -0.023 58.222 58.200 0.075 0.000 1.063 49 S CB 0.293 63.522 63.200 0.049 0.000 0.848 49 S HN 0.360 nan 8.310 nan 0.000 0.499 50 N N 4.538 123.292 118.700 0.091 0.000 2.512 50 N HA -0.040 4.699 4.740 -0.001 0.000 0.183 50 N C 1.143 176.713 175.510 0.099 0.000 1.073 50 N CA 0.640 53.745 53.050 0.091 0.000 0.911 50 N CB -0.091 38.434 38.487 0.063 0.000 0.964 50 N HN 0.594 nan 8.380 nan 0.000 0.447 51 R N -1.323 119.239 120.500 0.103 0.000 2.334 51 R HA 0.103 4.442 4.340 -0.001 0.000 0.220 51 R C -0.727 175.661 176.300 0.147 0.000 0.917 51 R CA -0.058 56.100 56.100 0.096 0.000 1.073 51 R CB -0.043 30.295 30.300 0.063 0.000 1.056 51 R HN 0.351 nan 8.270 nan 0.000 0.506 52 Y N 0.222 120.536 120.300 0.024 0.000 2.425 52 Y HA 0.414 4.963 4.550 -0.001 0.000 0.344 52 Y C -1.250 174.684 175.900 0.057 0.000 0.969 52 Y CA -1.167 56.945 58.100 0.020 0.000 1.052 52 Y CB 1.391 39.856 38.460 0.010 0.000 1.215 52 Y HN -0.181 nan 8.280 nan 0.000 0.451 53 N N 5.214 123.498 118.700 -0.694 0.000 2.260 53 N HA 0.271 5.011 4.740 -0.001 0.000 0.293 53 N C -2.162 172.927 175.510 -0.701 0.000 1.058 53 N CA -0.439 52.309 53.050 -0.505 0.000 0.824 53 N CB 2.274 40.670 38.487 -0.151 0.000 1.551 53 N HN 0.591 nan 8.380 nan 0.000 0.475 54 F N 1.640 121.290 119.950 -0.499 0.000 2.436 54 F HA 0.418 4.944 4.527 -0.001 0.000 0.340 54 F C -0.409 175.347 175.800 -0.073 0.000 1.113 54 F CA -0.507 57.325 58.000 -0.281 0.000 1.022 54 F CB 1.059 40.037 39.000 -0.037 0.000 1.128 54 F HN 0.188 nan 8.300 nan 0.000 0.466 55 E N 4.915 124.556 120.200 -0.932 0.000 2.220 55 E HA 0.067 4.416 4.350 -0.001 0.000 0.256 55 E C -1.013 175.030 176.600 -0.927 0.000 0.881 55 E CA -0.401 55.581 56.400 -0.698 0.000 0.766 55 E CB 1.029 30.521 29.700 -0.345 0.000 1.187 55 E HN 0.733 nan 8.360 nan 0.000 0.419 56 H N 2.501 121.060 119.070 -0.852 0.000 3.205 56 H HA 0.438 4.993 4.556 -0.001 0.000 0.262 56 H C -1.052 174.187 175.328 -0.148 0.000 1.333 56 H CA -0.053 55.750 56.048 -0.409 0.000 1.499 56 H CB 0.061 29.852 29.762 0.047 0.000 1.609 56 H HN 0.526 nan 8.280 nan 0.000 0.498 57 A N 4.433 127.088 122.820 -0.275 0.000 2.609 57 A HA 0.229 4.548 4.320 -0.001 0.000 0.291 57 A C -1.289 176.217 177.584 -0.129 0.000 1.096 57 A CA -0.968 50.936 52.037 -0.223 0.000 0.684 57 A CB 1.816 20.734 19.000 -0.137 0.000 1.282 57 A HN 0.661 nan 8.150 nan 0.000 0.412 58 D N 0.851 121.196 120.400 -0.092 0.000 2.198 58 D HA 0.336 4.976 4.640 -0.001 0.000 0.245 58 D C 1.453 177.749 176.300 -0.006 0.000 1.079 58 D CA -0.320 53.661 54.000 -0.032 0.000 0.854 58 D CB 1.051 41.838 40.800 -0.022 0.000 1.148 58 D HN 0.555 nan 8.370 nan 0.000 0.456 59 I N 0.584 121.167 120.570 0.021 0.000 2.700 59 I HA -0.181 3.989 4.170 -0.001 0.000 0.261 59 I C 1.606 177.733 176.117 0.017 0.000 1.219 59 I CA 0.572 61.889 61.300 0.028 0.000 1.463 59 I CB -0.362 37.670 38.000 0.054 0.000 1.092 59 I HN 0.184 nan 8.210 nan 0.000 0.452 60 C N 1.051 120.365 119.300 0.023 0.000 2.456 60 C HA -0.008 4.452 4.460 -0.001 0.000 0.279 60 C C 1.393 176.392 174.990 0.014 0.000 1.427 60 C CA 0.200 59.233 59.018 0.024 0.000 1.778 60 C CB -1.500 26.259 27.740 0.033 0.000 1.842 60 C HN 0.512 nan 8.230 nan 0.000 0.531 61 D N 0.926 121.329 120.400 0.006 0.000 2.508 61 D HA 0.087 4.726 4.640 -0.001 0.000 0.224 61 D C 1.109 177.409 176.300 -0.000 0.000 1.171 61 D CA 0.312 54.313 54.000 0.001 0.000 1.006 61 D CB 0.568 41.362 40.800 -0.010 0.000 1.073 61 D HN 0.270 nan 8.370 nan 0.000 0.513 62 S N 1.782 117.479 115.700 -0.005 0.000 2.374 62 S HA -0.228 4.241 4.470 -0.001 0.000 0.227 62 S C 2.029 176.623 174.600 -0.011 0.000 1.037 62 S CA 1.215 59.403 58.200 -0.020 0.000 1.024 62 S CB -0.017 63.167 63.200 -0.027 0.000 0.861 62 S HN 0.642 nan 8.310 nan 0.000 0.456 63 A N 1.948 124.768 122.820 -0.001 0.000 1.851 63 A HA -0.158 4.161 4.320 -0.001 0.000 0.216 63 A C 2.180 179.774 177.584 0.017 0.000 1.195 63 A CA 1.509 53.549 52.037 0.005 0.000 0.622 63 A CB -0.664 18.340 19.000 0.006 0.000 0.831 63 A HN 0.313 nan 8.150 nan 0.000 0.444 64 E N -0.032 120.176 120.200 0.014 0.000 2.058 64 E HA -0.165 4.184 4.350 -0.001 0.000 0.194 64 E C 2.023 178.652 176.600 0.047 0.000 0.997 64 E CA 1.107 57.519 56.400 0.020 0.000 0.801 64 E CB -0.335 29.363 29.700 -0.002 0.000 0.746 64 E HN 0.549 nan 8.360 nan 0.000 0.450 65 I N 0.834 121.435 120.570 0.052 0.000 2.286 65 I HA -0.197 3.972 4.170 -0.001 0.000 0.248 65 I C 2.197 178.423 176.117 0.182 0.000 1.115 65 I CA 1.135 62.509 61.300 0.123 0.000 1.392 65 I CB -1.602 36.457 38.000 0.098 0.000 1.065 65 I HN 0.060 nan 8.210 nan 0.000 0.418 66 T N 0.634 115.229 114.554 0.069 0.000 2.737 66 T HA -0.184 4.165 4.350 -0.001 0.000 0.265 66 T C 2.071 176.847 174.700 0.126 0.000 1.038 66 T CA 1.352 63.481 62.100 0.050 0.000 1.144 66 T CB -0.211 68.656 68.868 -0.002 0.000 0.866 66 T HN 0.285 nan 8.240 nan 0.000 0.434 67 R N 0.720 121.278 120.500 0.097 0.000 2.094 67 R HA -0.091 4.248 4.340 -0.001 0.000 0.239 67 R C 2.392 178.776 176.300 0.139 0.000 1.137 67 R CA 1.688 57.843 56.100 0.093 0.000 0.943 67 R CB -0.558 29.778 30.300 0.060 0.000 0.850 67 R HN 0.378 nan 8.270 nan 0.000 0.433 68 I N 0.159 120.829 120.570 0.167 0.000 2.194 68 I HA -0.308 3.862 4.170 -0.001 0.000 0.246 68 I C 2.066 178.331 176.117 0.248 0.000 1.093 68 I CA 1.423 62.855 61.300 0.220 0.000 1.355 68 I CB -0.333 37.742 38.000 0.125 0.000 1.046 68 I HN 0.165 nan 8.210 nan 0.000 0.413 69 F N 0.962 120.925 119.950 0.021 0.000 2.134 69 F HA -0.215 4.311 4.527 -0.001 0.000 0.299 69 F C 2.590 178.412 175.800 0.037 0.000 1.097 69 F CA 1.624 59.569 58.000 -0.092 0.000 1.264 69 F CB -0.388 38.467 39.000 -0.241 0.000 1.001 69 F HN -0.005 nan 8.300 nan 0.000 0.479 70 E N 0.244 120.626 120.200 0.303 0.000 2.077 70 E HA -0.244 4.105 4.350 -0.001 0.000 0.193 70 E C 2.166 178.859 176.600 0.154 0.000 0.989 70 E CA 1.367 57.914 56.400 0.245 0.000 0.800 70 E CB -0.378 29.416 29.700 0.156 0.000 0.746 70 E HN 0.477 nan 8.360 nan 0.000 0.452 71 Q N -1.359 118.493 119.800 0.086 0.000 2.119 71 Q HA -0.161 4.179 4.340 -0.001 0.000 0.201 71 Q C 1.150 177.055 176.000 -0.158 0.000 0.972 71 Q CA 1.377 57.135 55.803 -0.076 0.000 0.847 71 Q CB -0.051 28.566 28.738 -0.202 0.000 0.903 71 Q HN 0.415 nan 8.270 nan 0.000 0.433 72 Y N 0.256 120.558 120.300 0.003 0.000 2.462 72 Y HA 0.158 4.708 4.550 -0.001 0.000 0.261 72 Y C 0.028 175.944 175.900 0.026 0.000 1.146 72 Y CA -0.199 57.889 58.100 -0.020 0.000 1.283 72 Y CB 0.699 39.102 38.460 -0.095 0.000 1.090 72 Y HN 0.031 nan 8.280 nan 0.000 0.526 73 Q N -0.092 119.846 119.800 0.230 0.000 2.429 73 Q HA -0.189 4.150 4.340 -0.001 0.000 0.365 73 Q C -2.583 173.595 176.000 0.298 0.000 1.384 73 Q CA 0.279 56.292 55.803 0.350 0.000 1.089 73 Q CB -1.602 27.298 28.738 0.271 0.000 1.264 73 Q HN 0.306 nan 8.270 nan 0.000 0.342 74 P HA 0.009 nan 4.420 nan 0.000 0.269 74 P C 0.538 178.060 177.300 0.370 0.000 1.209 74 P CA -0.086 63.080 63.100 0.111 0.000 0.776 74 P CB 0.599 32.198 31.700 -0.169 0.000 0.876 75 D N 0.241 120.798 120.400 0.261 0.000 2.366 75 D HA 0.241 4.880 4.640 -0.001 0.000 0.205 75 D C 0.414 176.821 176.300 0.177 0.000 1.022 75 D CA 0.664 54.850 54.000 0.310 0.000 0.868 75 D CB 0.648 41.551 40.800 0.172 0.000 0.953 75 D HN 0.410 nan 8.370 nan 0.000 0.514 76 A N -0.100 122.717 122.820 -0.005 0.000 2.586 76 A HA 0.534 4.853 4.320 -0.001 0.000 0.291 76 A C -1.572 175.860 177.584 -0.253 0.000 1.062 76 A CA -0.526 51.313 52.037 -0.330 0.000 0.666 76 A CB 1.419 20.284 19.000 -0.224 0.000 1.281 76 A HN -0.122 nan 8.150 nan 0.000 0.421 77 V N 1.052 120.756 119.914 -0.349 0.000 2.656 77 V HA 0.644 4.763 4.120 -0.001 0.000 0.307 77 V C -0.438 175.424 176.094 -0.386 0.000 1.051 77 V CA -0.190 61.913 62.300 -0.329 0.000 0.893 77 V CB 1.712 33.349 31.823 -0.309 0.000 0.999 77 V HN 0.852 nan 8.190 nan 0.000 0.426 78 M N 4.262 123.665 119.600 -0.328 0.000 2.085 78 M HA 0.417 4.896 4.480 -0.001 0.000 0.309 78 M C -1.146 174.986 176.300 -0.280 0.000 0.947 78 M CA -0.574 54.523 55.300 -0.338 0.000 0.918 78 M CB 1.431 33.857 32.600 -0.290 0.000 1.504 78 M HN 0.791 nan 8.290 nan 0.000 0.420 79 H N 4.165 122.980 119.070 -0.424 0.000 2.685 79 H HA 0.446 5.001 4.556 -0.001 0.000 0.286 79 H C -0.717 174.476 175.328 -0.225 0.000 1.102 79 H CA -0.322 55.565 56.048 -0.269 0.000 1.254 79 H CB 0.626 30.278 29.762 -0.183 0.000 1.397 79 H HN 0.684 nan 8.280 nan 0.000 0.473 80 L N 3.785 124.831 121.223 -0.295 0.000 2.817 80 L HA 0.448 4.787 4.340 -0.001 0.000 0.248 80 L C 1.112 177.820 176.870 -0.269 0.000 1.133 80 L CA 0.368 55.002 54.840 -0.343 0.000 0.935 80 L CB 0.037 41.943 42.059 -0.256 0.000 1.266 80 L HN 0.629 nan 8.230 nan 0.000 0.535 81 A N 0.858 123.579 122.820 -0.164 0.000 2.520 81 A HA 0.626 4.945 4.320 -0.001 0.000 0.245 81 A C 0.357 177.900 177.584 -0.068 0.000 1.072 81 A CA 0.786 52.799 52.037 -0.039 0.000 0.761 81 A CB -0.183 18.880 19.000 0.105 0.000 1.004 81 A HN 0.319 nan 8.150 nan 0.000 0.499 82 A N 1.998 124.819 122.820 0.001 0.000 2.597 82 A HA 0.631 4.950 4.320 -0.001 0.000 0.292 82 A C -1.033 176.628 177.584 0.130 0.000 1.057 82 A CA -0.531 51.547 52.037 0.069 0.000 0.674 82 A CB 0.964 19.993 19.000 0.049 0.000 1.278 82 A HN 0.895 nan 8.150 nan 0.000 0.416 83 E N 0.351 120.687 120.200 0.225 0.000 2.129 83 E HA 0.542 4.891 4.350 -0.001 0.000 0.268 83 E C 0.605 177.412 176.600 0.345 0.000 0.900 83 E CA 0.189 56.747 56.400 0.264 0.000 0.755 83 E CB 1.188 31.070 29.700 0.302 0.000 1.117 83 E HN 0.722 nan 8.360 nan 0.000 0.410 84 S N 2.991 118.805 115.700 0.189 0.000 2.535 84 S HA 0.046 4.515 4.470 -0.001 0.000 0.214 84 S C 0.468 174.993 174.600 -0.125 0.000 0.980 84 S CA -0.102 58.004 58.200 -0.156 0.000 0.907 84 S CB -0.349 62.654 63.200 -0.327 0.000 0.790 84 S HN 0.596 nan 8.310 nan 0.000 0.510 85 H N 1.538 120.608 119.070 0.002 0.000 2.604 85 H HA 0.538 5.093 4.556 -0.001 0.000 0.306 85 H C -0.866 174.387 175.328 -0.123 0.000 1.075 85 H CA -0.536 55.470 56.048 -0.070 0.000 1.357 85 H CB 0.956 30.689 29.762 -0.048 0.000 1.426 85 H HN 0.011 nan 8.280 nan 0.000 0.470 86 V N 7.956 127.417 119.914 -0.755 0.000 2.356 86 V HA 0.121 4.240 4.120 -0.001 0.000 0.258 86 V C 0.205 175.814 176.094 -0.808 0.000 1.065 86 V CA -0.305 61.457 62.300 -0.897 0.000 0.935 86 V CB -0.008 31.323 31.823 -0.820 0.000 1.061 86 V HN 0.907 nan 8.190 nan 0.000 0.484 87 D N 5.875 126.006 120.400 -0.448 0.000 2.549 87 D HA 0.576 5.215 4.640 -0.001 0.000 0.270 87 D C -0.115 176.212 176.300 0.044 0.000 1.181 87 D CA -0.848 53.066 54.000 -0.144 0.000 1.070 87 D CB 1.985 42.845 40.800 0.099 0.000 1.154 87 D HN 0.327 nan 8.370 nan 0.000 0.602 88 R N -1.367 119.180 120.500 0.078 0.000 3.045 88 R HA 0.700 5.039 4.340 -0.001 0.000 0.245 88 R C -0.843 175.515 176.300 0.096 0.000 1.333 88 R CA -0.924 55.235 56.100 0.099 0.000 1.036 88 R CB 1.734 32.069 30.300 0.059 0.000 1.340 88 R HN 0.758 nan 8.270 nan 0.000 0.488 89 S N -0.804 114.942 115.700 0.077 0.000 2.586 89 S HA 0.157 4.626 4.470 -0.001 0.000 0.277 89 S C -0.083 174.546 174.600 0.048 0.000 1.131 89 S CA -0.773 57.466 58.200 0.064 0.000 0.848 89 S CB 0.714 63.955 63.200 0.069 0.000 1.091 89 S HN 0.582 nan 8.310 nan 0.000 0.453 90 I N -0.179 120.416 120.570 0.041 0.000 3.228 90 I HA 0.241 4.410 4.170 -0.001 0.000 0.279 90 I C 1.637 177.770 176.117 0.028 0.000 1.221 90 I CA 0.862 62.182 61.300 0.032 0.000 1.458 90 I CB -1.274 36.743 38.000 0.029 0.000 1.105 90 I HN 0.683 nan 8.210 nan 0.000 0.445 91 T N 0.666 115.238 114.554 0.030 0.000 2.925 91 T HA 0.446 4.795 4.350 -0.001 0.000 0.232 91 T C 1.291 176.003 174.700 0.020 0.000 1.055 91 T CA 0.888 63.002 62.100 0.025 0.000 1.419 91 T CB -0.900 67.984 68.868 0.027 0.000 1.094 91 T HN 0.502 nan 8.240 nan 0.000 0.423 92 G N 1.590 110.402 108.800 0.020 0.000 3.088 92 G HA2 0.501 4.460 3.960 -0.001 0.000 0.197 92 G HA3 0.501 4.460 3.960 -0.001 0.000 0.197 92 G C -2.218 172.685 174.900 0.005 0.000 1.611 92 G CA -0.458 44.648 45.100 0.011 0.000 0.771 92 G HN 0.451 nan 8.290 nan 0.000 0.789 93 P HA 0.529 nan 4.420 nan 0.000 0.278 93 P C -0.194 177.099 177.300 -0.013 0.000 1.238 93 P CA 0.016 63.093 63.100 -0.038 0.000 0.794 93 P CB 1.647 33.310 31.700 -0.061 0.000 0.955 94 A N 2.264 125.068 122.820 -0.026 0.000 2.346 94 A HA 0.424 4.743 4.320 -0.001 0.000 0.255 94 A C 1.651 179.281 177.584 0.076 0.000 1.113 94 A CA 0.304 52.395 52.037 0.090 0.000 0.798 94 A CB -0.453 18.722 19.000 0.292 0.000 1.073 94 A HN 0.600 nan 8.150 nan 0.000 0.502 95 A N -0.237 122.705 122.820 0.204 0.000 1.969 95 A HA 0.070 4.389 4.320 -0.001 0.000 0.218 95 A C 1.667 179.381 177.584 0.216 0.000 1.169 95 A CA 1.923 54.075 52.037 0.193 0.000 0.635 95 A CB -0.827 18.316 19.000 0.238 0.000 0.810 95 A HN 1.434 nan 8.150 nan 0.000 0.445 96 F N -0.368 119.640 119.950 0.096 0.000 2.325 96 F HA -0.015 4.512 4.527 -0.001 0.000 0.299 96 F C 1.598 177.444 175.800 0.077 0.000 1.090 96 F CA 0.254 58.319 58.000 0.109 0.000 1.392 96 F CB -0.618 38.460 39.000 0.130 0.000 1.053 96 F HN 0.086 nan 8.300 nan 0.000 0.521 97 I N 0.893 121.037 120.570 -0.710 0.000 2.233 97 I HA -0.135 4.035 4.170 -0.001 0.000 0.243 97 I C 2.491 178.488 176.117 -0.199 0.000 1.093 97 I CA 1.104 62.074 61.300 -0.550 0.000 1.380 97 I CB -1.179 36.500 38.000 -0.534 0.000 1.067 97 I HN 0.183 nan 8.210 nan 0.000 0.413 98 E N 0.742 120.874 120.200 -0.112 0.000 2.038 98 E HA -0.177 4.172 4.350 -0.001 0.000 0.195 98 E C 2.202 178.815 176.600 0.022 0.000 1.000 98 E CA 1.897 58.283 56.400 -0.024 0.000 0.803 98 E CB -0.232 29.474 29.700 0.011 0.000 0.750 98 E HN 0.414 nan 8.360 nan 0.000 0.448 99 T N 1.717 116.305 114.554 0.057 0.000 2.770 99 T HA -0.054 4.295 4.350 -0.001 0.000 0.263 99 T C 1.580 176.348 174.700 0.113 0.000 1.039 99 T CA 1.079 63.238 62.100 0.097 0.000 1.142 99 T CB -0.123 68.822 68.868 0.128 0.000 0.868 99 T HN 0.065 nan 8.240 nan 0.000 0.435 100 N N 0.943 119.702 118.700 0.098 0.000 2.171 100 N HA 0.120 4.860 4.740 -0.001 0.000 0.184 100 N C 1.812 177.365 175.510 0.072 0.000 1.021 100 N CA 0.872 53.980 53.050 0.097 0.000 0.854 100 N CB -0.160 38.372 38.487 0.074 0.000 0.994 100 N HN 0.392 nan 8.380 nan 0.000 0.426 101 I N -0.288 120.289 120.570 0.011 0.000 2.594 101 I HA -0.053 4.117 4.170 -0.001 0.000 0.237 101 I C 1.968 178.097 176.117 0.019 0.000 1.071 101 I CA 0.365 61.661 61.300 -0.007 0.000 1.427 101 I CB -0.449 37.515 38.000 -0.061 0.000 1.218 101 I HN -0.177 nan 8.210 nan 0.000 0.444 102 V N 1.624 121.543 119.914 0.009 0.000 2.332 102 V HA -0.217 3.902 4.120 -0.001 0.000 0.248 102 V C 2.605 178.753 176.094 0.091 0.000 1.055 102 V CA 2.260 64.592 62.300 0.053 0.000 1.038 102 V CB -1.581 30.254 31.823 0.021 0.000 0.651 102 V HN 0.629 nan 8.190 nan 0.000 0.450 103 G N -0.362 108.479 108.800 0.067 0.000 2.440 103 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.218 103 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.218 103 G C 1.691 176.604 174.900 0.022 0.000 1.154 103 G CA 1.586 46.724 45.100 0.063 0.000 0.767 103 G HN 0.476 nan 8.290 nan 0.000 0.552 104 T N -0.168 114.421 114.554 0.058 0.000 2.746 104 T HA -0.157 4.192 4.350 -0.001 0.000 0.267 104 T C 1.963 176.533 174.700 -0.217 0.000 1.039 104 T CA 1.310 63.395 62.100 -0.026 0.000 1.142 104 T CB -0.334 68.580 68.868 0.075 0.000 0.866 104 T HN 0.389 nan 8.240 nan 0.000 0.444 105 Y N 2.292 122.431 120.300 -0.268 0.000 2.128 105 Y HA -0.069 4.480 4.550 -0.001 0.000 0.284 105 Y C 2.496 178.219 175.900 -0.295 0.000 1.154 105 Y CA 0.977 58.846 58.100 -0.385 0.000 1.149 105 Y CB -0.793 37.529 38.460 -0.229 0.000 0.976 105 Y HN 0.169 nan 8.280 nan 0.000 0.505 106 A N 0.268 122.924 122.820 -0.273 0.000 1.877 106 A HA -0.197 4.122 4.320 -0.001 0.000 0.216 106 A C 2.205 179.595 177.584 -0.323 0.000 1.186 106 A CA 1.845 53.714 52.037 -0.282 0.000 0.620 106 A CB -1.282 17.680 19.000 -0.062 0.000 0.822 106 A HN 0.551 nan 8.150 nan 0.000 0.443 107 L N -0.309 120.760 121.223 -0.256 0.000 2.046 107 L HA -0.067 4.272 4.340 -0.001 0.000 0.208 107 L C 2.274 178.970 176.870 -0.290 0.000 1.077 107 L CA 1.537 56.267 54.840 -0.183 0.000 0.747 107 L CB -0.472 41.506 42.059 -0.135 0.000 0.896 107 L HN 0.405 nan 8.230 nan 0.000 0.432 108 L N -0.874 120.015 121.223 -0.556 0.000 2.083 108 L HA -0.166 4.174 4.340 -0.001 0.000 0.209 108 L C 2.606 179.173 176.870 -0.504 0.000 1.083 108 L CA 0.966 55.317 54.840 -0.815 0.000 0.752 108 L CB -0.609 40.601 42.059 -1.415 0.000 0.899 108 L HN 0.286 nan 8.230 nan 0.000 0.433 109 E N -0.201 119.706 120.200 -0.488 0.000 2.072 109 E HA -0.145 4.204 4.350 -0.001 0.000 0.191 109 E C 2.359 178.825 176.600 -0.225 0.000 0.985 109 E CA 1.054 57.302 56.400 -0.253 0.000 0.801 109 E CB -0.206 29.271 29.700 -0.371 0.000 0.750 109 E HN 0.286 nan 8.360 nan 0.000 0.452 110 V N 1.543 121.274 119.914 -0.306 0.000 2.295 110 V HA -0.236 3.884 4.120 -0.001 0.000 0.246 110 V C 2.447 178.257 176.094 -0.473 0.000 1.049 110 V CA 1.820 63.888 62.300 -0.387 0.000 1.024 110 V CB -0.842 30.680 31.823 -0.503 0.000 0.648 110 V HN 0.238 nan 8.190 nan 0.000 0.447 111 A N -0.132 122.436 122.820 -0.419 0.000 1.972 111 A HA -0.234 4.086 4.320 -0.001 0.000 0.219 111 A C 2.414 180.029 177.584 0.051 0.000 1.169 111 A CA 1.920 53.867 52.037 -0.150 0.000 0.635 111 A CB -0.545 18.595 19.000 0.234 0.000 0.810 111 A HN 0.496 nan 8.150 nan 0.000 0.446 112 R N -0.006 120.506 120.500 0.020 0.000 2.066 112 R HA -0.131 4.208 4.340 -0.001 0.000 0.232 112 R C 2.048 178.428 176.300 0.134 0.000 1.131 112 R CA 1.799 57.986 56.100 0.146 0.000 0.955 112 R CB -0.258 30.093 30.300 0.085 0.000 0.851 112 R HN 0.510 nan 8.270 nan 0.000 0.432 113 K N -0.515 119.884 120.400 -0.002 0.000 2.009 113 K HA -0.232 4.087 4.320 -0.001 0.000 0.210 113 K C 2.076 178.664 176.600 -0.019 0.000 1.049 113 K CA 1.957 58.223 56.287 -0.035 0.000 0.929 113 K CB -0.512 31.947 32.500 -0.068 0.000 0.714 113 K HN 0.213 nan 8.250 nan 0.000 0.440 114 Y N 0.338 120.563 120.300 -0.125 0.000 2.097 114 Y HA -0.325 4.224 4.550 -0.001 0.000 0.282 114 Y C 2.266 178.102 175.900 -0.106 0.000 1.152 114 Y CA 1.968 60.005 58.100 -0.104 0.000 1.136 114 Y CB -0.543 37.850 38.460 -0.110 0.000 0.975 114 Y HN 0.277 nan 8.280 nan 0.000 0.498 115 W N 1.429 122.567 121.300 -0.271 0.000 2.335 115 W HA -0.239 4.420 4.660 -0.001 0.000 0.311 115 W C 2.672 179.026 176.519 -0.276 0.000 1.213 115 W CA 2.977 60.071 57.345 -0.418 0.000 1.274 115 W CB -0.919 28.356 29.460 -0.308 0.000 1.148 115 W HN 0.255 nan 8.180 nan 0.000 0.498 116 S N 0.216 115.708 115.700 -0.347 0.000 2.474 116 S HA 0.009 4.479 4.470 -0.001 0.000 0.235 116 S C 1.577 175.892 174.600 -0.474 0.000 0.997 116 S CA 0.864 58.684 58.200 -0.635 0.000 0.949 116 S CB -0.723 62.295 63.200 -0.304 0.000 0.766 116 S HN 0.358 nan 8.310 nan 0.000 0.517 117 A N 0.384 122.976 122.820 -0.380 0.000 2.577 117 A HA 0.613 4.932 4.320 -0.001 0.000 0.280 117 A C 1.368 178.744 177.584 -0.348 0.000 1.331 117 A CA -0.435 51.416 52.037 -0.310 0.000 0.935 117 A CB -0.360 18.503 19.000 -0.227 0.000 1.082 117 A HN 0.490 nan 8.150 nan 0.000 0.525 118 L N -0.574 120.398 121.223 -0.418 0.000 2.129 118 L HA 0.401 4.741 4.340 -0.001 0.000 0.200 118 L C 1.166 177.906 176.870 -0.217 0.000 1.159 118 L CA 1.023 55.651 54.840 -0.354 0.000 0.795 118 L CB -0.082 41.758 42.059 -0.365 0.000 0.951 118 L HN 0.502 nan 8.230 nan 0.000 0.463 119 G N -0.951 107.738 108.800 -0.186 0.000 1.959 119 G HA2 0.045 4.004 3.960 -0.001 0.000 0.289 119 G HA3 0.045 4.004 3.960 -0.001 0.000 0.289 119 G C -0.089 174.758 174.900 -0.090 0.000 1.705 119 G CA -0.610 44.420 45.100 -0.117 0.000 0.913 119 G HN 0.060 nan 8.290 nan 0.000 0.686 120 E N 1.473 121.620 120.200 -0.088 0.000 2.335 120 E HA -0.358 3.991 4.350 -0.001 0.000 0.236 120 E C 2.038 178.635 176.600 -0.006 0.000 1.103 120 E CA 2.686 59.054 56.400 -0.053 0.000 1.010 120 E CB -0.165 29.513 29.700 -0.037 0.000 0.859 120 E HN 0.872 nan 8.360 nan 0.000 0.473 121 D N 0.176 120.579 120.400 0.005 0.000 2.106 121 D HA -0.176 4.463 4.640 -0.001 0.000 0.194 121 D C 1.904 178.246 176.300 0.070 0.000 0.988 121 D CA 1.698 55.720 54.000 0.036 0.000 0.845 121 D CB -0.577 40.241 40.800 0.030 0.000 0.990 121 D HN 0.129 nan 8.370 nan 0.000 0.448 122 K N 0.450 120.889 120.400 0.065 0.000 2.211 122 K HA -0.181 4.138 4.320 -0.001 0.000 0.204 122 K C 2.042 178.748 176.600 0.178 0.000 1.047 122 K CA 1.085 57.444 56.287 0.120 0.000 0.935 122 K CB -0.040 32.516 32.500 0.094 0.000 0.728 122 K HN 0.117 nan 8.250 nan 0.000 0.452 123 K N 0.155 120.605 120.400 0.083 0.000 2.217 123 K HA -0.059 4.260 4.320 -0.001 0.000 0.202 123 K C 1.391 178.183 176.600 0.319 0.000 1.051 123 K CA 1.014 57.355 56.287 0.089 0.000 0.952 123 K CB 0.136 32.503 32.500 -0.222 0.000 0.736 123 K HN 0.143 nan 8.250 nan 0.000 0.453 124 N N 0.858 119.691 118.700 0.222 0.000 2.416 124 N HA -0.036 4.703 4.740 -0.001 0.000 0.177 124 N C 0.771 176.430 175.510 0.248 0.000 1.036 124 N CA 0.586 53.779 53.050 0.239 0.000 0.901 124 N CB 0.109 38.682 38.487 0.144 0.000 0.976 124 N HN 0.283 nan 8.380 nan 0.000 0.444 125 N N 0.125 118.975 118.700 0.250 0.000 2.392 125 N HA -0.020 4.719 4.740 -0.001 0.000 0.177 125 N C 0.300 175.968 175.510 0.263 0.000 1.066 125 N CA -0.177 53.001 53.050 0.213 0.000 0.895 125 N CB 0.065 38.651 38.487 0.165 0.000 0.988 125 N HN 0.103 nan 8.380 nan 0.000 0.457 126 F N 2.844 122.939 119.950 0.242 0.000 2.595 126 F HA 0.032 4.559 4.527 -0.001 0.000 0.359 126 F C 0.429 176.352 175.800 0.206 0.000 1.147 126 F CA 0.286 58.453 58.000 0.279 0.000 1.341 126 F CB 0.518 39.795 39.000 0.462 0.000 1.104 126 F HN -0.199 nan 8.300 nan 0.000 0.603 127 R N 5.818 125.901 120.500 -0.696 0.000 2.584 127 R HA 0.263 4.602 4.340 -0.001 0.000 0.276 127 R C -1.995 173.997 176.300 -0.513 0.000 1.046 127 R CA -0.793 55.071 56.100 -0.394 0.000 0.906 127 R CB 1.513 31.701 30.300 -0.186 0.000 1.215 127 R HN 0.680 nan 8.270 nan 0.000 0.449 128 F N 3.174 122.974 119.950 -0.251 0.000 2.359 128 F HA 0.297 4.824 4.527 -0.001 0.000 0.369 128 F C -0.122 175.719 175.800 0.069 0.000 1.084 128 F CA -0.601 57.358 58.000 -0.069 0.000 1.096 128 F CB 0.508 39.548 39.000 0.066 0.000 1.335 128 F HN 0.482 nan 8.300 nan 0.000 0.457 129 H N 4.623 123.575 119.070 -0.197 0.000 2.705 129 H HA 0.202 4.757 4.556 -0.001 0.000 0.291 129 H C -0.995 174.294 175.328 -0.065 0.000 1.085 129 H CA -0.720 55.286 56.048 -0.070 0.000 1.357 129 H CB 0.413 30.106 29.762 -0.116 0.000 1.419 129 H HN 0.721 nan 8.280 nan 0.000 0.462 130 H N 5.068 124.299 119.070 0.267 0.000 2.552 130 H HA 0.233 4.788 4.556 -0.001 0.000 0.311 130 H C -0.976 174.390 175.328 0.063 0.000 1.071 130 H CA -0.606 55.538 56.048 0.160 0.000 1.307 130 H CB 0.318 30.256 29.762 0.293 0.000 1.416 130 H HN 0.518 nan 8.280 nan 0.000 0.464 131 I N 4.088 124.348 120.570 -0.516 0.000 2.331 131 I HA 0.285 4.454 4.170 -0.001 0.000 0.292 131 I C 0.282 176.071 176.117 -0.546 0.000 0.998 131 I CA 0.364 61.405 61.300 -0.431 0.000 1.267 131 I CB 1.208 38.969 38.000 -0.398 0.000 1.386 131 I HN 0.553 nan 8.210 nan 0.000 0.476 132 S N 3.092 118.608 115.700 -0.307 0.000 2.806 132 S HA 0.684 5.154 4.470 -0.001 0.000 0.306 132 S C -0.624 173.864 174.600 -0.187 0.000 1.167 132 S CA -0.456 57.579 58.200 -0.276 0.000 0.847 132 S CB 1.725 64.791 63.200 -0.223 0.000 1.216 132 S HN 0.624 nan 8.310 nan 0.000 0.532 133 T N 0.417 114.836 114.554 -0.226 0.000 2.918 133 T HA 0.344 4.693 4.350 -0.001 0.000 0.286 133 T C 0.427 174.919 174.700 -0.345 0.000 1.026 133 T CA -0.397 61.577 62.100 -0.211 0.000 1.031 133 T CB 0.832 69.625 68.868 -0.125 0.000 1.046 133 T HN 0.701 nan 8.240 nan 0.000 0.479 134 D N 2.285 122.512 120.400 -0.288 0.000 2.350 134 D HA -0.086 4.553 4.640 -0.001 0.000 0.216 134 D C 1.207 177.104 176.300 -0.672 0.000 0.968 134 D CA 0.810 54.590 54.000 -0.365 0.000 0.894 134 D CB -0.114 40.631 40.800 -0.092 0.000 0.909 134 D HN 0.756 nan 8.370 nan 0.000 0.520 135 E N 0.127 119.979 120.200 -0.580 0.000 2.333 135 E HA -0.113 4.236 4.350 -0.001 0.000 0.198 135 E C 2.193 178.465 176.600 -0.547 0.000 1.007 135 E CA 0.924 56.984 56.400 -0.567 0.000 0.845 135 E CB 0.037 29.596 29.700 -0.234 0.000 0.766 135 E HN 0.428 nan 8.360 nan 0.000 0.507 136 V N -1.539 117.917 119.914 -0.763 0.000 2.759 136 V HA -0.213 3.907 4.120 -0.001 0.000 0.256 136 V C 1.520 177.074 176.094 -0.900 0.000 1.080 136 V CA 1.286 63.022 62.300 -0.940 0.000 1.101 136 V CB -0.821 30.121 31.823 -1.470 0.000 0.698 136 V HN 0.176 nan 8.190 nan 0.000 0.477 137 Y N 2.459 122.300 120.300 -0.764 0.000 2.578 137 Y HA 0.508 5.058 4.550 -0.001 0.000 0.297 137 Y C 1.892 177.614 175.900 -0.297 0.000 1.176 137 Y CA 0.272 57.990 58.100 -0.636 0.000 1.315 137 Y CB -0.620 37.108 38.460 -1.220 0.000 1.031 137 Y HN 0.594 nan 8.280 nan 0.000 0.524 138 G N 0.003 108.751 108.800 -0.087 0.000 2.496 138 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.243 138 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.243 138 G C -1.066 174.049 174.900 0.359 0.000 1.176 138 G CA -0.058 45.116 45.100 0.123 0.000 0.940 138 G HN 0.258 nan 8.290 nan 0.000 0.573 139 D N -0.394 120.231 120.400 0.374 0.000 2.419 139 D HA 0.754 5.393 4.640 -0.001 0.000 0.234 139 D C -0.120 176.365 176.300 0.308 0.000 1.014 139 D CA -0.499 53.750 54.000 0.415 0.000 0.919 139 D CB 1.547 42.490 40.800 0.239 0.000 1.366 139 D HN 0.517 nan 8.370 nan 0.000 0.490 140 L N 1.737 123.059 121.223 0.165 0.000 2.330 140 L HA 0.503 4.842 4.340 -0.001 0.000 0.271 140 L C -2.042 174.844 176.870 0.026 0.000 1.013 140 L CA -2.012 52.833 54.840 0.009 0.000 0.816 140 L CB 1.926 43.843 42.059 -0.237 0.000 1.287 140 L HN 0.255 nan 8.230 nan 0.000 0.435 141 P HA -0.065 nan 4.420 nan 0.000 0.264 141 P C -0.881 176.442 177.300 0.038 0.000 1.183 141 P CA 0.312 63.432 63.100 0.033 0.000 0.763 141 P CB 0.189 31.899 31.700 0.017 0.000 0.807 142 H N 5.644 124.707 119.070 -0.013 0.000 2.551 142 H HA 0.125 4.680 4.556 -0.001 0.000 0.358 142 H C -1.539 173.781 175.328 -0.013 0.000 1.151 142 H CA -1.809 54.231 56.048 -0.013 0.000 1.374 142 H CB 0.958 30.721 29.762 0.001 0.000 1.473 142 H HN 0.215 nan 8.280 nan 0.000 0.574 143 P HA -0.170 nan 4.420 nan 0.000 0.217 143 P C 0.630 177.955 177.300 0.042 0.000 1.148 143 P CA 1.838 64.823 63.100 -0.191 0.000 0.828 143 P CB 0.056 31.579 31.700 -0.295 0.000 0.783 144 D N -1.607 118.991 120.400 0.331 0.000 2.349 144 D HA -0.082 4.557 4.640 -0.001 0.000 0.224 144 D C 1.201 177.585 176.300 0.140 0.000 1.029 144 D CA 0.615 54.756 54.000 0.235 0.000 0.879 144 D CB -0.445 40.500 40.800 0.243 0.000 0.906 144 D HN 0.255 nan 8.370 nan 0.000 0.528 145 E N -0.195 120.086 120.200 0.135 0.000 2.207 145 E HA 0.109 4.459 4.350 -0.001 0.000 0.197 145 E C 0.291 176.919 176.600 0.047 0.000 0.914 145 E CA 0.007 56.451 56.400 0.074 0.000 0.914 145 E CB 0.484 30.230 29.700 0.076 0.000 0.893 145 E HN 0.001 nan 8.360 nan 0.000 0.479 146 V N 3.718 123.657 119.914 0.041 0.000 2.324 146 V HA 0.008 4.127 4.120 -0.001 0.000 0.244 146 V C 0.099 176.202 176.094 0.015 0.000 1.144 146 V CA 0.171 62.482 62.300 0.018 0.000 1.158 146 V CB -0.605 31.220 31.823 0.003 0.000 1.254 146 V HN 0.163 nan 8.190 nan 0.000 0.492 147 E N 4.483 124.693 120.200 0.016 0.000 2.398 147 E HA 0.109 4.459 4.350 -0.001 0.000 0.263 147 E C 0.392 176.995 176.600 0.006 0.000 1.046 147 E CA 0.048 56.456 56.400 0.014 0.000 0.908 147 E CB 0.129 29.837 29.700 0.013 0.000 0.963 147 E HN 0.727 nan 8.360 nan 0.000 0.431 148 N N 2.689 121.392 118.700 0.004 0.000 2.580 148 N HA -0.234 4.506 4.740 -0.001 0.000 0.301 148 N C -1.227 174.281 175.510 -0.004 0.000 1.276 148 N CA 0.603 53.653 53.050 -0.000 0.000 0.711 148 N CB -0.664 37.824 38.487 0.001 0.000 0.978 148 N HN 0.513 nan 8.380 nan 0.000 0.538 149 S N -0.108 115.587 115.700 -0.008 0.000 3.552 149 S HA -0.112 4.357 4.470 -0.001 0.000 0.351 149 S C -0.125 174.469 174.600 -0.010 0.000 0.819 149 S CA 0.624 58.817 58.200 -0.011 0.000 1.345 149 S CB -0.291 62.904 63.200 -0.008 0.000 1.425 149 S HN 0.554 nan 8.310 nan 0.000 0.546 150 V N 3.362 123.268 119.914 -0.013 0.000 2.811 150 V HA 0.133 4.253 4.120 -0.001 0.000 0.266 150 V C 0.505 176.588 176.094 -0.018 0.000 0.872 150 V CA -0.738 61.554 62.300 -0.012 0.000 0.992 150 V CB 1.065 32.883 31.823 -0.008 0.000 1.016 150 V HN 0.803 nan 8.190 nan 0.000 0.496 151 T N 4.538 119.080 114.554 -0.020 0.000 2.216 151 T HA -0.134 4.215 4.350 -0.001 0.000 0.176 151 T C 0.393 175.073 174.700 -0.034 0.000 1.068 151 T CA 0.989 63.073 62.100 -0.027 0.000 1.433 151 T CB -0.329 68.525 68.868 -0.022 0.000 0.984 151 T HN 0.350 nan 8.240 nan 0.000 0.431 152 L N 6.260 127.455 121.223 -0.047 0.000 2.439 152 L HA 0.263 4.602 4.340 -0.001 0.000 0.269 152 L C -1.472 175.358 176.870 -0.068 0.000 1.179 152 L CA -1.954 52.850 54.840 -0.060 0.000 0.828 152 L CB -0.040 41.970 42.059 -0.083 0.000 1.106 152 L HN 0.424 nan 8.230 nan 0.000 0.467 153 P HA 0.296 nan 4.420 nan 0.000 0.272 153 P C -0.902 176.320 177.300 -0.131 0.000 1.223 153 P CA -0.167 62.888 63.100 -0.074 0.000 0.784 153 P CB 0.688 32.357 31.700 -0.052 0.000 0.923 154 L N 1.255 122.407 121.223 -0.119 0.000 2.323 154 L HA 0.485 4.825 4.340 -0.001 0.000 0.265 154 L C -0.057 176.751 176.870 -0.103 0.000 1.012 154 L CA -1.013 53.728 54.840 -0.166 0.000 0.820 154 L CB 1.286 43.283 42.059 -0.104 0.000 1.334 154 L HN 0.293 nan 8.230 nan 0.000 0.427 155 F N 0.994 120.851 119.950 -0.156 0.000 2.472 155 F HA 0.193 4.719 4.527 -0.001 0.000 0.364 155 F C 0.931 176.528 175.800 -0.338 0.000 1.090 155 F CA -0.407 57.387 58.000 -0.343 0.000 1.188 155 F CB 1.245 40.035 39.000 -0.349 0.000 1.105 155 F HN 0.486 nan 8.300 nan 0.000 0.536 156 T N -0.834 113.610 114.554 -0.184 0.000 2.927 156 T HA 0.279 4.628 4.350 -0.001 0.000 0.286 156 T C 0.648 175.253 174.700 -0.158 0.000 1.040 156 T CA -0.873 61.159 62.100 -0.113 0.000 1.010 156 T CB 1.627 70.468 68.868 -0.045 0.000 1.177 156 T HN 0.430 nan 8.240 nan 0.000 0.546 157 E N 0.473 120.669 120.200 -0.006 0.000 2.401 157 E HA 0.009 4.358 4.350 -0.001 0.000 0.199 157 E C 1.698 178.355 176.600 0.095 0.000 1.023 157 E CA 1.427 57.877 56.400 0.083 0.000 0.859 157 E CB -0.299 29.435 29.700 0.057 0.000 0.780 157 E HN 0.859 nan 8.360 nan 0.000 0.523 158 T N -3.399 111.176 114.554 0.035 0.000 3.134 158 T HA 0.156 4.505 4.350 -0.001 0.000 0.260 158 T C 0.597 175.333 174.700 0.059 0.000 1.027 158 T CA -0.494 61.636 62.100 0.050 0.000 0.913 158 T CB 0.087 68.969 68.868 0.024 0.000 1.046 158 T HN -0.208 nan 8.240 nan 0.000 0.553 159 T N 3.414 117.977 114.554 0.015 0.000 2.901 159 T HA 0.560 4.909 4.350 -0.001 0.000 0.301 159 T C 0.697 175.542 174.700 0.241 0.000 1.012 159 T CA -0.243 61.874 62.100 0.028 0.000 1.135 159 T CB 0.689 69.419 68.868 -0.229 0.000 0.936 159 T HN 0.611 nan 8.240 nan 0.000 0.539 160 A N 3.039 125.983 122.820 0.206 0.000 2.462 160 A HA 0.351 4.671 4.320 -0.001 0.000 0.243 160 A C -0.345 177.464 177.584 0.376 0.000 1.076 160 A CA -0.271 51.911 52.037 0.241 0.000 0.773 160 A CB -0.169 18.921 19.000 0.150 0.000 1.010 160 A HN 0.711 nan 8.150 nan 0.000 0.493 161 Y N 0.176 120.541 120.300 0.108 0.000 2.359 161 Y HA 0.374 4.923 4.550 -0.001 0.000 0.330 161 Y C 0.894 176.815 175.900 0.036 0.000 1.143 161 Y CA 0.144 58.264 58.100 0.034 0.000 1.318 161 Y CB 1.082 39.553 38.460 0.019 0.000 1.234 161 Y HN 0.770 nan 8.280 nan 0.000 0.522 162 A N 5.193 128.059 122.820 0.078 0.000 3.368 162 A HA 0.276 4.595 4.320 -0.001 0.000 0.211 162 A C -2.796 174.787 177.584 -0.001 0.000 1.004 162 A CA -1.033 51.042 52.037 0.063 0.000 1.059 162 A CB -0.317 18.741 19.000 0.095 0.000 1.298 162 A HN 0.447 nan 8.150 nan 0.000 0.613 163 P HA 0.051 nan 4.420 nan 0.000 0.262 163 P C 0.601 177.898 177.300 -0.004 0.000 1.182 163 P CA 0.795 63.844 63.100 -0.085 0.000 0.761 163 P CB 1.123 32.744 31.700 -0.131 0.000 0.795 164 S N 0.606 116.321 115.700 0.025 0.000 2.559 164 S HA 0.191 4.660 4.470 -0.001 0.000 0.226 164 S C 0.623 175.254 174.600 0.051 0.000 1.000 164 S CA -0.282 57.946 58.200 0.047 0.000 0.948 164 S CB -0.293 62.946 63.200 0.065 0.000 0.870 164 S HN 0.626 nan 8.310 nan 0.000 0.497 165 S N 0.251 115.983 115.700 0.054 0.000 2.599 165 S HA 0.670 5.139 4.470 -0.001 0.000 0.287 165 S C -2.704 171.940 174.600 0.074 0.000 1.105 165 S CA -1.394 56.843 58.200 0.062 0.000 0.899 165 S CB 1.564 64.815 63.200 0.086 0.000 1.100 165 S HN -0.111 nan 8.310 nan 0.000 0.482 166 P HA -0.108 nan 4.420 nan 0.000 0.216 166 P C 1.053 178.503 177.300 0.251 0.000 1.150 166 P CA 1.052 64.257 63.100 0.175 0.000 0.837 166 P CB -0.168 31.588 31.700 0.094 0.000 0.786 167 Y N 1.179 121.475 120.300 -0.008 0.000 2.114 167 Y HA -0.234 4.315 4.550 -0.001 0.000 0.284 167 Y C 2.445 178.376 175.900 0.052 0.000 1.143 167 Y CA 2.246 60.368 58.100 0.037 0.000 1.135 167 Y CB -1.020 37.406 38.460 -0.056 0.000 0.980 167 Y HN -0.002 nan 8.280 nan 0.000 0.499 168 S N 0.372 116.023 115.700 -0.081 0.000 2.402 168 S HA -0.156 4.313 4.470 -0.001 0.000 0.229 168 S C 2.229 176.699 174.600 -0.216 0.000 1.021 168 S CA 0.886 58.946 58.200 -0.234 0.000 0.974 168 S CB -1.117 62.023 63.200 -0.100 0.000 0.800 168 S HN 0.545 nan 8.310 nan 0.000 0.484 169 A N 2.642 125.413 122.820 -0.082 0.000 1.877 169 A HA -0.061 4.259 4.320 -0.001 0.000 0.216 169 A C 2.582 180.124 177.584 -0.070 0.000 1.186 169 A CA 2.251 54.259 52.037 -0.049 0.000 0.620 169 A CB -1.442 17.577 19.000 0.031 0.000 0.822 169 A HN 0.858 nan 8.150 nan 0.000 0.443 170 S N -0.233 115.444 115.700 -0.038 0.000 2.383 170 S HA -0.190 4.279 4.470 -0.001 0.000 0.229 170 S C 1.874 176.392 174.600 -0.136 0.000 1.030 170 S CA 1.470 59.636 58.200 -0.056 0.000 1.002 170 S CB -0.291 62.938 63.200 0.048 0.000 0.829 170 S HN 0.447 nan 8.310 nan 0.000 0.467 171 K N 1.950 122.183 120.400 -0.278 0.000 2.097 171 K HA 0.222 4.542 4.320 -0.001 0.000 0.205 171 K C 2.537 179.012 176.600 -0.209 0.000 1.050 171 K CA 1.227 57.351 56.287 -0.272 0.000 0.938 171 K CB -1.143 31.087 32.500 -0.450 0.000 0.718 171 K HN 0.512 nan 8.250 nan 0.000 0.442 172 A N 1.225 123.880 122.820 -0.275 0.000 1.933 172 A HA -0.142 4.178 4.320 -0.001 0.000 0.218 172 A C 2.378 179.791 177.584 -0.286 0.000 1.175 172 A CA 2.009 53.862 52.037 -0.307 0.000 0.628 172 A CB -0.479 18.349 19.000 -0.287 0.000 0.814 172 A HN 0.245 nan 8.150 nan 0.000 0.444 173 S N 0.414 116.024 115.700 -0.151 0.000 2.368 173 S HA -0.153 4.316 4.470 -0.001 0.000 0.224 173 S C 2.359 176.930 174.600 -0.049 0.000 1.029 173 S CA 1.604 59.770 58.200 -0.057 0.000 0.988 173 S CB -0.464 62.729 63.200 -0.011 0.000 0.838 173 S HN 0.919 nan 8.310 nan 0.000 0.462 174 S N 2.155 117.826 115.700 -0.049 0.000 2.399 174 S HA -0.171 4.298 4.470 -0.001 0.000 0.231 174 S C 1.281 175.773 174.600 -0.180 0.000 1.022 174 S CA 1.353 59.513 58.200 -0.066 0.000 0.983 174 S CB -0.571 62.677 63.200 0.081 0.000 0.803 174 S HN 0.308 nan 8.310 nan 0.000 0.480 175 D N 1.352 121.711 120.400 -0.068 0.000 2.097 175 D HA -0.086 4.553 4.640 -0.001 0.000 0.195 175 D C 1.968 178.261 176.300 -0.012 0.000 0.989 175 D CA 1.481 55.466 54.000 -0.025 0.000 0.827 175 D CB -0.598 40.258 40.800 0.093 0.000 0.966 175 D HN 0.480 nan 8.370 nan 0.000 0.456 176 H N 0.234 119.312 119.070 0.013 0.000 2.352 176 H HA -0.023 4.532 4.556 -0.001 0.000 0.299 176 H C 2.409 177.733 175.328 -0.007 0.000 1.097 176 H CA 0.614 56.650 56.048 -0.020 0.000 1.311 176 H CB -0.640 29.116 29.762 -0.009 0.000 1.377 176 H HN 0.174 nan 8.280 nan 0.000 0.504 177 L N -0.299 120.975 121.223 0.084 0.000 2.017 177 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 177 L C 2.642 179.495 176.870 -0.029 0.000 1.073 177 L CA 0.812 55.664 54.840 0.020 0.000 0.745 177 L CB -0.529 41.425 42.059 -0.175 0.000 0.894 177 L HN 0.074 nan 8.230 nan 0.000 0.432 178 V N -0.133 119.684 119.914 -0.162 0.000 2.332 178 V HA -0.293 3.827 4.120 -0.001 0.000 0.248 178 V C 2.631 178.728 176.094 0.005 0.000 1.055 178 V CA 1.797 64.000 62.300 -0.162 0.000 1.038 178 V CB -0.660 31.039 31.823 -0.206 0.000 0.651 178 V HN 0.424 nan 8.190 nan 0.000 0.450 179 R N -0.070 120.454 120.500 0.039 0.000 2.090 179 R HA -0.013 4.327 4.340 -0.001 0.000 0.228 179 R C 2.426 178.762 176.300 0.061 0.000 1.110 179 R CA 1.288 57.414 56.100 0.045 0.000 0.973 179 R CB -0.527 29.791 30.300 0.030 0.000 0.869 179 R HN 0.526 nan 8.270 nan 0.000 0.440 180 A N 0.587 123.478 122.820 0.118 0.000 1.969 180 A HA -0.150 4.169 4.320 -0.001 0.000 0.218 180 A C 1.785 179.418 177.584 0.082 0.000 1.169 180 A CA 0.687 52.778 52.037 0.090 0.000 0.635 180 A CB -0.759 18.329 19.000 0.148 0.000 0.810 180 A HN 0.474 nan 8.150 nan 0.000 0.445 181 W N -0.033 121.199 121.300 -0.113 0.000 2.425 181 W HA -0.153 4.506 4.660 -0.001 0.000 0.277 181 W C 2.496 178.951 176.519 -0.106 0.000 1.231 181 W CA 1.451 58.755 57.345 -0.069 0.000 1.248 181 W CB -0.011 29.409 29.460 -0.066 0.000 1.117 181 W HN 0.497 nan 8.180 nan 0.000 0.568 182 R N 0.927 121.470 120.500 0.072 0.000 2.057 182 R HA -0.079 4.260 4.340 -0.001 0.000 0.229 182 R C 2.180 178.445 176.300 -0.059 0.000 1.136 182 R CA 1.473 57.560 56.100 -0.021 0.000 0.952 182 R CB -0.930 29.363 30.300 -0.012 0.000 0.848 182 R HN -0.161 nan 8.270 nan 0.000 0.430 183 R N -0.241 120.214 120.500 -0.075 0.000 2.148 183 R HA 0.005 4.345 4.340 -0.001 0.000 0.227 183 R C 1.737 177.930 176.300 -0.178 0.000 1.103 183 R CA 1.709 57.748 56.100 -0.101 0.000 0.983 183 R CB -0.273 29.972 30.300 -0.092 0.000 0.874 183 R HN 0.355 nan 8.270 nan 0.000 0.451 184 T N -0.525 113.835 114.554 -0.323 0.000 3.010 184 T HA 0.020 4.369 4.350 -0.001 0.000 0.252 184 T C 0.748 175.086 174.700 -0.603 0.000 1.047 184 T CA 0.868 62.624 62.100 -0.574 0.000 1.140 184 T CB 0.021 68.303 68.868 -0.977 0.000 0.885 184 T HN 0.198 nan 8.240 nan 0.000 0.464 185 Y N -0.003 120.199 120.300 -0.163 0.000 2.500 185 Y HA 0.477 5.027 4.550 -0.001 0.000 0.246 185 Y C 1.774 177.709 175.900 0.059 0.000 1.146 185 Y CA -0.681 57.374 58.100 -0.074 0.000 1.230 185 Y CB 0.153 38.528 38.460 -0.142 0.000 1.214 185 Y HN 0.256 nan 8.280 nan 0.000 0.526 186 G N 0.767 109.615 108.800 0.080 0.000 2.143 186 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.249 186 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.249 186 G C -0.036 174.706 174.900 -0.263 0.000 0.981 186 G CA 0.067 45.215 45.100 0.079 0.000 0.665 186 G HN 0.237 nan 8.290 nan 0.000 0.528 187 L N 2.848 123.785 121.223 -0.477 0.000 2.534 187 L HA 0.412 4.752 4.340 -0.001 0.000 0.271 187 L C -1.413 175.186 176.870 -0.451 0.000 1.178 187 L CA -1.688 52.615 54.840 -0.895 0.000 0.907 187 L CB 0.122 41.942 42.059 -0.398 0.000 1.164 187 L HN 0.038 nan 8.230 nan 0.000 0.482 188 P HA 0.103 nan 4.420 nan 0.000 0.268 188 P C -0.903 176.398 177.300 0.003 0.000 1.485 188 P CA -0.260 62.783 63.100 -0.094 0.000 1.102 188 P CB -0.287 31.430 31.700 0.030 0.000 1.501 189 T N 1.823 116.390 114.554 0.022 0.000 2.925 189 T HA 0.745 5.094 4.350 -0.001 0.000 0.285 189 T C -0.008 174.750 174.700 0.096 0.000 1.021 189 T CA -0.850 61.322 62.100 0.120 0.000 1.042 189 T CB 1.423 70.351 68.868 0.100 0.000 1.037 189 T HN 0.140 nan 8.240 nan 0.000 0.481 190 I N 1.207 121.864 120.570 0.145 0.000 2.730 190 I HA 0.570 4.739 4.170 -0.001 0.000 0.298 190 I C -1.097 175.124 176.117 0.173 0.000 1.089 190 I CA -1.446 59.897 61.300 0.073 0.000 1.041 190 I CB 2.657 40.632 38.000 -0.041 0.000 1.235 190 I HN 0.437 nan 8.210 nan 0.000 0.423 191 V N 2.857 122.844 119.914 0.121 0.000 2.531 191 V HA 0.525 4.644 4.120 -0.001 0.000 0.301 191 V C -0.229 175.964 176.094 0.164 0.000 1.034 191 V CA -0.507 61.913 62.300 0.201 0.000 0.865 191 V CB 2.024 33.953 31.823 0.176 0.000 0.995 191 V HN 0.880 nan 8.190 nan 0.000 0.424 192 T N 1.060 115.742 114.554 0.212 0.000 2.841 192 T HA 0.648 4.997 4.350 -0.001 0.000 0.283 192 T C -0.697 174.051 174.700 0.080 0.000 1.000 192 T CA -0.833 61.379 62.100 0.188 0.000 0.977 192 T CB 1.393 70.430 68.868 0.283 0.000 0.979 192 T HN 0.540 nan 8.240 nan 0.000 0.446 193 N N 1.385 120.120 118.700 0.058 0.000 2.443 193 N HA 0.611 5.350 4.740 -0.001 0.000 0.269 193 N C -0.245 175.255 175.510 -0.017 0.000 0.985 193 N CA -0.732 52.301 53.050 -0.028 0.000 0.921 193 N CB 1.166 39.618 38.487 -0.057 0.000 1.195 193 N HN 1.026 nan 8.380 nan 0.000 0.492 194 C N 0.344 119.584 119.300 -0.099 0.000 2.630 194 C HA 0.869 5.328 4.460 -0.001 0.000 0.346 194 C C 0.883 175.803 174.990 -0.116 0.000 1.245 194 C CA -0.845 58.074 59.018 -0.165 0.000 1.804 194 C CB 0.753 28.192 27.740 -0.501 0.000 2.279 194 C HN 0.696 nan 8.230 nan 0.000 0.498 195 S N 0.747 116.397 115.700 -0.082 0.000 2.666 195 S HA 0.426 4.895 4.470 -0.001 0.000 0.279 195 S C -0.378 174.185 174.600 -0.062 0.000 1.149 195 S CA -0.483 57.695 58.200 -0.037 0.000 1.020 195 S CB -0.252 62.956 63.200 0.013 0.000 1.127 195 S HN 0.841 nan 8.310 nan 0.000 0.537 196 N N 1.813 120.441 118.700 -0.120 0.000 2.411 196 N HA 0.147 4.886 4.740 -0.001 0.000 0.261 196 N C -0.418 175.201 175.510 0.182 0.000 1.248 196 N CA 0.427 53.408 53.050 -0.116 0.000 0.885 196 N CB -0.303 37.753 38.487 -0.718 0.000 1.062 196 N HN 0.503 nan 8.380 nan 0.000 0.471 197 N N 1.165 120.064 118.700 0.331 0.000 2.492 197 N HA 0.404 5.143 4.740 -0.001 0.000 0.289 197 N C -1.069 174.877 175.510 0.727 0.000 1.133 197 N CA -0.481 52.824 53.050 0.425 0.000 0.961 197 N CB 1.184 39.811 38.487 0.234 0.000 1.186 197 N HN 0.537 nan 8.380 nan 0.000 0.493 198 Y N -1.766 118.850 120.300 0.526 0.000 2.638 198 Y HA 0.768 5.318 4.550 -0.001 0.000 0.335 198 Y C -0.129 175.989 175.900 0.362 0.000 1.155 198 Y CA -0.785 57.623 58.100 0.514 0.000 1.046 198 Y CB 1.177 39.948 38.460 0.518 0.000 1.303 198 Y HN 0.741 nan 8.280 nan 0.000 0.460 199 G N 0.208 109.192 108.800 0.307 0.000 2.340 199 G HA2 0.263 4.223 3.960 -0.001 0.000 0.282 199 G HA3 0.263 4.223 3.960 -0.001 0.000 0.282 199 G C -3.441 171.431 174.900 -0.047 0.000 1.312 199 G CA -0.844 44.247 45.100 -0.015 0.000 0.942 199 G HN 0.587 nan 8.290 nan 0.000 0.495 200 P HA 0.301 nan 4.420 nan 0.000 0.269 200 P C -0.348 176.299 177.300 -1.089 0.000 1.209 200 P CA 0.951 63.112 63.100 -1.565 0.000 0.776 200 P CB -0.019 30.413 31.700 -2.113 0.000 0.876 201 Y N -3.268 115.946 120.300 -1.810 0.000 4.841 201 Y HA -0.262 4.287 4.550 -0.001 0.000 0.242 201 Y C 0.911 176.770 175.900 -0.069 0.000 1.002 201 Y CA 0.678 58.136 58.100 -1.069 0.000 2.011 201 Y CB -2.929 35.189 38.460 -0.569 0.000 1.554 201 Y HN 0.548 nan 8.280 nan 0.000 0.618 202 H N 0.326 119.378 119.070 -0.031 0.000 2.722 202 H HA 0.252 4.807 4.556 -0.001 0.000 0.328 202 H C 0.386 175.944 175.328 0.383 0.000 1.067 202 H CA -0.888 55.037 56.048 -0.205 0.000 1.447 202 H CB 0.377 29.913 29.762 -0.376 0.000 1.469 202 H HN -0.030 nan 8.280 nan 0.000 0.544 203 F N 5.669 125.762 119.950 0.239 0.000 2.595 203 F HA -0.007 4.519 4.527 -0.001 0.000 0.359 203 F C -1.195 174.658 175.800 0.088 0.000 1.147 203 F CA -1.914 56.218 58.000 0.221 0.000 1.341 203 F CB 0.373 39.423 39.000 0.083 0.000 1.104 203 F HN 0.629 nan 8.300 nan 0.000 0.603 204 P HA -0.206 nan 4.420 nan 0.000 0.217 204 P C 0.581 177.875 177.300 -0.011 0.000 1.148 204 P CA 1.703 64.833 63.100 0.050 0.000 0.834 204 P CB 0.156 31.843 31.700 -0.021 0.000 0.783 205 E N -1.476 118.738 120.200 0.023 0.000 2.489 205 E HA 0.015 4.364 4.350 -0.001 0.000 0.193 205 E C 0.440 177.010 176.600 -0.051 0.000 1.057 205 E CA 0.372 56.768 56.400 -0.007 0.000 0.866 205 E CB -0.352 29.361 29.700 0.022 0.000 0.916 205 E HN 0.166 nan 8.360 nan 0.000 0.500 206 K N 0.858 121.184 120.400 -0.123 0.000 2.219 206 K HA 0.041 4.360 4.320 -0.001 0.000 0.258 206 K C 1.152 177.644 176.600 -0.180 0.000 1.008 206 K CA -0.391 55.758 56.287 -0.230 0.000 0.928 206 K CB 0.700 32.795 32.500 -0.675 0.000 0.983 206 K HN 0.007 nan 8.250 nan 0.000 0.484 207 L N 2.760 123.930 121.223 -0.087 0.000 1.957 207 L HA -0.257 4.082 4.340 -0.001 0.000 0.228 207 L C 2.011 178.817 176.870 -0.106 0.000 1.086 207 L CA 1.932 56.755 54.840 -0.028 0.000 0.796 207 L CB -0.687 41.429 42.059 0.095 0.000 0.900 207 L HN 0.717 nan 8.230 nan 0.000 0.439 208 I N -0.594 119.890 120.570 -0.143 0.000 2.208 208 I HA -0.221 3.948 4.170 -0.001 0.000 0.245 208 I C -0.339 175.631 176.117 -0.246 0.000 1.097 208 I CA 1.428 62.611 61.300 -0.194 0.000 1.363 208 I CB -1.481 36.415 38.000 -0.174 0.000 1.051 208 I HN 0.330 nan 8.210 nan 0.000 0.413 209 P HA -0.161 nan 4.420 nan 0.000 0.217 209 P C 1.811 178.907 177.300 -0.340 0.000 1.150 209 P CA 1.025 63.816 63.100 -0.515 0.000 0.832 209 P CB 0.052 31.500 31.700 -0.420 0.000 0.787 210 L N -0.580 120.515 121.223 -0.213 0.000 2.083 210 L HA -0.123 4.216 4.340 -0.001 0.000 0.209 210 L C 2.122 178.908 176.870 -0.140 0.000 1.083 210 L CA 1.811 56.568 54.840 -0.139 0.000 0.752 210 L CB -1.128 40.880 42.059 -0.085 0.000 0.899 210 L HN -0.186 nan 8.230 nan 0.000 0.433 211 V N -0.282 119.540 119.914 -0.153 0.000 2.307 211 V HA -0.302 3.817 4.120 -0.001 0.000 0.245 211 V C 2.483 178.469 176.094 -0.181 0.000 1.045 211 V CA 2.135 64.344 62.300 -0.152 0.000 1.024 211 V CB -0.461 31.272 31.823 -0.150 0.000 0.651 211 V HN 0.393 nan 8.190 nan 0.000 0.449 212 I N -0.347 120.090 120.570 -0.221 0.000 2.163 212 I HA -0.291 3.879 4.170 -0.001 0.000 0.243 212 I C 2.316 178.319 176.117 -0.190 0.000 1.085 212 I CA 1.747 62.909 61.300 -0.230 0.000 1.347 212 I CB -0.351 37.486 38.000 -0.272 0.000 1.044 212 I HN 0.263 nan 8.210 nan 0.000 0.408 213 L N -0.008 121.111 121.223 -0.173 0.000 2.044 213 L HA -0.150 4.190 4.340 -0.001 0.000 0.205 213 L C 2.298 179.119 176.870 -0.081 0.000 1.075 213 L CA 1.094 55.873 54.840 -0.102 0.000 0.747 213 L CB -0.775 41.238 42.059 -0.077 0.000 0.903 213 L HN 0.238 nan 8.230 nan 0.000 0.435 214 N N 0.555 119.203 118.700 -0.086 0.000 2.149 214 N HA -0.178 4.561 4.740 -0.001 0.000 0.188 214 N C 1.826 177.304 175.510 -0.053 0.000 1.019 214 N CA 1.541 54.554 53.050 -0.063 0.000 0.857 214 N CB -0.385 38.061 38.487 -0.069 0.000 0.997 214 N HN 0.333 nan 8.380 nan 0.000 0.426 215 A N 1.319 124.086 122.820 -0.088 0.000 1.849 215 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 215 A C 2.322 179.899 177.584 -0.012 0.000 1.202 215 A CA 1.369 53.361 52.037 -0.076 0.000 0.629 215 A CB -1.084 17.762 19.000 -0.256 0.000 0.834 215 A HN 0.270 nan 8.150 nan 0.000 0.447 216 L N -0.600 120.576 121.223 -0.078 0.000 2.129 216 L HA -0.241 4.098 4.340 -0.001 0.000 0.212 216 L C 2.298 179.186 176.870 0.030 0.000 1.087 216 L CA 1.780 56.615 54.840 -0.008 0.000 0.757 216 L CB -0.641 41.393 42.059 -0.042 0.000 0.896 216 L HN 0.518 nan 8.230 nan 0.000 0.434 217 E N -0.366 119.838 120.200 0.006 0.000 2.502 217 E HA 0.043 4.392 4.350 -0.001 0.000 0.194 217 E C 1.317 177.926 176.600 0.016 0.000 1.062 217 E CA 0.472 56.876 56.400 0.007 0.000 0.867 217 E CB 0.155 29.850 29.700 -0.009 0.000 0.888 217 E HN 0.545 nan 8.360 nan 0.000 0.510 218 G N 2.055 110.877 108.800 0.036 0.000 2.137 218 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.237 218 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.237 218 G C 0.032 174.938 174.900 0.009 0.000 1.002 218 G CA 0.224 45.346 45.100 0.036 0.000 0.702 218 G HN 0.148 nan 8.290 nan 0.000 0.515 219 K N 0.071 120.469 120.400 -0.003 0.000 2.132 219 K HA 0.509 4.829 4.320 -0.001 0.000 0.241 219 K C -2.507 174.073 176.600 -0.032 0.000 1.000 219 K CA -2.145 54.129 56.287 -0.021 0.000 0.911 219 K CB 0.876 33.359 32.500 -0.029 0.000 1.093 219 K HN -0.050 nan 8.250 nan 0.000 0.460 220 P HA 0.014 nan 4.420 nan 0.000 0.266 220 P C -0.950 176.297 177.300 -0.089 0.000 1.195 220 P CA 0.337 63.397 63.100 -0.066 0.000 0.768 220 P CB 0.363 32.019 31.700 -0.072 0.000 0.838 221 L N 5.152 126.309 121.223 -0.110 0.000 2.356 221 L HA 0.366 4.705 4.340 -0.001 0.000 0.264 221 L C -2.314 174.446 176.870 -0.182 0.000 1.029 221 L CA -2.311 52.446 54.840 -0.139 0.000 0.897 221 L CB 1.186 43.155 42.059 -0.149 0.000 1.256 221 L HN 0.131 nan 8.230 nan 0.000 0.444 222 P HA 0.169 nan 4.420 nan 0.000 0.271 222 P C -0.451 176.572 177.300 -0.462 0.000 1.220 222 P CA 0.288 63.142 63.100 -0.409 0.000 0.768 222 P CB 0.807 32.162 31.700 -0.576 0.000 0.848 223 I N 4.202 124.534 120.570 -0.397 0.000 2.382 223 I HA 0.240 4.410 4.170 -0.001 0.000 0.285 223 I C -0.272 175.675 176.117 -0.285 0.000 1.007 223 I CA -0.930 60.243 61.300 -0.212 0.000 1.142 223 I CB 0.763 38.767 38.000 0.007 0.000 1.289 223 I HN 0.292 nan 8.210 nan 0.000 0.453 224 Y N 5.085 125.352 120.300 -0.055 0.000 2.402 224 Y HA 0.401 4.950 4.550 -0.001 0.000 0.333 224 Y C 1.457 177.360 175.900 0.004 0.000 1.076 224 Y CA 0.857 58.898 58.100 -0.097 0.000 1.299 224 Y CB 0.401 38.797 38.460 -0.107 0.000 1.197 224 Y HN 0.867 nan 8.280 nan 0.000 0.517 225 G N 3.245 112.162 108.800 0.195 0.000 2.622 225 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.307 225 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.307 225 G C 0.833 175.938 174.900 0.342 0.000 1.226 225 G CA 0.611 45.927 45.100 0.361 0.000 0.997 225 G HN 0.675 nan 8.290 nan 0.000 0.551 226 K N 2.042 122.548 120.400 0.177 0.000 2.404 226 K HA 0.371 4.690 4.320 -0.001 0.000 0.194 226 K C 1.589 178.263 176.600 0.123 0.000 1.023 226 K CA 0.766 57.126 56.287 0.122 0.000 1.094 226 K CB 0.380 32.918 32.500 0.063 0.000 0.841 226 K HN 1.952 nan 8.250 nan 0.000 0.523 227 G N 2.497 111.378 108.800 0.136 0.000 2.176 227 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.252 227 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.252 227 G C 0.418 175.385 174.900 0.113 0.000 1.024 227 G CA 0.492 45.670 45.100 0.131 0.000 0.755 227 G HN 0.268 nan 8.290 nan 0.000 0.507 228 D N 0.230 120.687 120.400 0.095 0.000 2.092 228 D HA -0.064 4.575 4.640 -0.001 0.000 0.193 228 D C 1.647 178.040 176.300 0.155 0.000 0.994 228 D CA 1.028 55.096 54.000 0.113 0.000 0.828 228 D CB -0.081 40.738 40.800 0.032 0.000 0.963 228 D HN 0.682 nan 8.370 nan 0.000 0.450 229 Q N 0.384 120.227 119.800 0.071 0.000 2.549 229 Q HA -0.045 4.294 4.340 -0.001 0.000 0.347 229 Q C -0.054 175.981 176.000 0.059 0.000 1.081 229 Q CA 0.603 56.432 55.803 0.044 0.000 1.093 229 Q CB 0.558 29.273 28.738 -0.039 0.000 1.067 229 Q HN 0.334 nan 8.270 nan 0.000 0.398 230 I N 3.818 124.402 120.570 0.023 0.000 2.377 230 I HA 0.417 4.586 4.170 -0.001 0.000 0.293 230 I C 0.052 176.117 176.117 -0.088 0.000 0.987 230 I CA -0.648 60.642 61.300 -0.017 0.000 1.185 230 I CB 1.166 39.133 38.000 -0.055 0.000 1.341 230 I HN 0.405 nan 8.210 nan 0.000 0.455 231 R N 3.225 123.672 120.500 -0.089 0.000 2.740 231 R HA 0.320 4.659 4.340 -0.001 0.000 0.273 231 R C -1.420 174.691 176.300 -0.314 0.000 0.998 231 R CA -0.909 55.044 56.100 -0.246 0.000 0.900 231 R CB 2.008 32.000 30.300 -0.514 0.000 1.223 231 R HN 0.502 nan 8.270 nan 0.000 0.466 232 D N 1.418 121.649 120.400 -0.282 0.000 2.359 232 D HA 0.184 4.824 4.640 -0.001 0.000 0.230 232 D C -0.791 175.391 176.300 -0.196 0.000 1.118 232 D CA -0.319 53.602 54.000 -0.131 0.000 0.844 232 D CB 0.473 41.274 40.800 0.001 0.000 1.059 232 D HN 0.223 nan 8.370 nan 0.000 0.493 233 W N 4.457 125.834 121.300 0.129 0.000 2.331 233 W HA 0.346 5.005 4.660 -0.001 0.000 0.306 233 W C -0.021 176.807 176.519 0.514 0.000 1.162 233 W CA -0.996 56.535 57.345 0.310 0.000 1.232 233 W CB 0.809 30.366 29.460 0.161 0.000 1.235 233 W HN 0.239 nan 8.180 nan 0.000 0.479 234 L N 5.582 127.206 121.223 0.669 0.000 2.305 234 L HA 0.433 4.772 4.340 -0.001 0.000 0.284 234 L C -0.833 176.239 176.870 0.338 0.000 1.013 234 L CA -1.158 53.968 54.840 0.477 0.000 0.819 234 L CB 0.206 42.401 42.059 0.227 0.000 1.227 234 L HN 0.374 nan 8.230 nan 0.000 0.417 235 Y N 4.131 124.450 120.300 0.033 0.000 2.632 235 Y HA 0.026 4.575 4.550 -0.001 0.000 0.329 235 Y C 1.248 177.028 175.900 -0.200 0.000 1.174 235 Y CA 0.856 58.711 58.100 -0.409 0.000 1.469 235 Y CB 1.241 39.563 38.460 -0.229 0.000 1.242 235 Y HN 0.617 nan 8.280 nan 0.000 0.540 236 V N 5.551 125.036 119.914 -0.716 0.000 2.324 236 V HA -0.306 3.813 4.120 -0.001 0.000 0.250 236 V C 1.760 177.557 176.094 -0.495 0.000 1.060 236 V CA 2.775 64.716 62.300 -0.598 0.000 1.042 236 V CB -0.227 31.094 31.823 -0.836 0.000 0.650 236 V HN 0.953 nan 8.190 nan 0.000 0.450 237 E N -0.950 118.877 120.200 -0.622 0.000 2.204 237 E HA -0.207 4.143 4.350 -0.001 0.000 0.195 237 E C 1.862 178.417 176.600 -0.075 0.000 0.990 237 E CA 1.240 57.470 56.400 -0.284 0.000 0.821 237 E CB -0.081 29.550 29.700 -0.115 0.000 0.750 237 E HN 0.647 nan 8.360 nan 0.000 0.477 238 D N -0.426 120.025 120.400 0.085 0.000 2.120 238 D HA -0.121 4.518 4.640 -0.001 0.000 0.202 238 D C 1.738 178.175 176.300 0.228 0.000 0.972 238 D CA 0.836 55.001 54.000 0.276 0.000 0.837 238 D CB -0.214 40.844 40.800 0.430 0.000 0.989 238 D HN 0.324 nan 8.370 nan 0.000 0.469 239 H N 0.423 119.468 119.070 -0.042 0.000 2.352 239 H HA -0.142 4.413 4.556 -0.001 0.000 0.299 239 H C 1.892 177.058 175.328 -0.270 0.000 1.097 239 H CA 1.380 57.308 56.048 -0.200 0.000 1.311 239 H CB 0.310 29.945 29.762 -0.212 0.000 1.377 239 H HN 0.072 nan 8.280 nan 0.000 0.504 240 A N 1.302 123.936 122.820 -0.310 0.000 1.883 240 A HA -0.219 4.100 4.320 -0.001 0.000 0.217 240 A C 2.478 179.821 177.584 -0.402 0.000 1.186 240 A CA 1.694 53.484 52.037 -0.411 0.000 0.624 240 A CB -0.574 18.191 19.000 -0.392 0.000 0.822 240 A HN 0.457 nan 8.150 nan 0.000 0.444 241 R N -0.745 119.534 120.500 -0.368 0.000 2.081 241 R HA -0.094 4.245 4.340 -0.001 0.000 0.235 241 R C 2.532 178.750 176.300 -0.136 0.000 1.131 241 R CA 1.234 57.165 56.100 -0.281 0.000 0.960 241 R CB -0.504 29.780 30.300 -0.028 0.000 0.856 241 R HN 0.531 nan 8.270 nan 0.000 0.436 242 A N 1.331 123.952 122.820 -0.332 0.000 1.908 242 A HA -0.155 4.164 4.320 -0.001 0.000 0.218 242 A C 2.197 179.570 177.584 -0.351 0.000 1.181 242 A CA 1.239 52.831 52.037 -0.742 0.000 0.627 242 A CB -0.607 17.517 19.000 -1.461 0.000 0.818 242 A HN 0.183 nan 8.150 nan 0.000 0.445 243 L N -1.454 119.614 121.223 -0.258 0.000 2.012 243 L HA -0.245 4.094 4.340 -0.001 0.000 0.210 243 L C 2.748 179.627 176.870 0.016 0.000 1.073 243 L CA 1.880 56.661 54.840 -0.097 0.000 0.748 243 L CB -0.820 41.070 42.059 -0.282 0.000 0.891 243 L HN 0.645 nan 8.230 nan 0.000 0.431 244 H N -0.150 118.863 119.070 -0.096 0.000 2.387 244 H HA -0.204 4.351 4.556 -0.001 0.000 0.299 244 H C 2.344 177.665 175.328 -0.011 0.000 1.090 244 H CA 1.736 57.777 56.048 -0.011 0.000 1.332 244 H CB 0.175 29.988 29.762 0.086 0.000 1.386 244 H HN 0.272 nan 8.280 nan 0.000 0.516 245 M N 0.093 119.660 119.600 -0.055 0.000 2.086 245 M HA -0.169 4.311 4.480 -0.001 0.000 0.261 245 M C 2.335 178.523 176.300 -0.186 0.000 1.067 245 M CA 1.393 56.622 55.300 -0.118 0.000 1.116 245 M CB 0.032 32.609 32.600 -0.039 0.000 1.348 245 M HN 0.107 nan 8.290 nan 0.000 0.407 246 V N -0.895 118.896 119.914 -0.205 0.000 2.295 246 V HA -0.237 3.882 4.120 -0.001 0.000 0.246 246 V C 2.201 178.156 176.094 -0.232 0.000 1.049 246 V CA 1.796 63.928 62.300 -0.281 0.000 1.024 246 V CB -0.628 30.993 31.823 -0.337 0.000 0.648 246 V HN 0.481 nan 8.190 nan 0.000 0.447 247 V N 0.784 120.619 119.914 -0.132 0.000 2.490 247 V HA -0.218 3.901 4.120 -0.001 0.000 0.250 247 V C 2.606 178.625 176.094 -0.125 0.000 1.061 247 V CA 2.792 65.046 62.300 -0.077 0.000 1.064 247 V CB -0.265 31.595 31.823 0.061 0.000 0.670 247 V HN 0.869 nan 8.190 nan 0.000 0.461 248 T N -3.675 110.764 114.554 -0.191 0.000 3.044 248 T HA 0.066 4.416 4.350 -0.001 0.000 0.255 248 T C 1.412 176.045 174.700 -0.112 0.000 1.073 248 T CA 0.770 62.766 62.100 -0.174 0.000 1.125 248 T CB -0.005 68.692 68.868 -0.284 0.000 0.908 248 T HN 0.491 nan 8.240 nan 0.000 0.480 249 E N 1.035 121.165 120.200 -0.117 0.000 2.539 249 E HA 0.297 4.646 4.350 -0.001 0.000 0.215 249 E C 1.137 177.705 176.600 -0.054 0.000 0.965 249 E CA -0.053 56.304 56.400 -0.072 0.000 1.019 249 E CB 0.426 30.083 29.700 -0.071 0.000 1.059 249 E HN 0.590 nan 8.360 nan 0.000 0.496 250 G N 1.628 110.382 108.800 -0.076 0.000 2.491 250 G HA2 0.055 4.014 3.960 -0.001 0.000 0.238 250 G HA3 0.055 4.014 3.960 -0.001 0.000 0.238 250 G C -0.126 174.825 174.900 0.085 0.000 1.277 250 G CA -0.210 44.900 45.100 0.016 0.000 0.851 250 G HN -0.074 nan 8.290 nan 0.000 0.573 251 K N 1.358 121.864 120.400 0.177 0.000 2.211 251 K HA 0.525 4.844 4.320 -0.001 0.000 0.275 251 K C 0.526 177.163 176.600 0.063 0.000 1.024 251 K CA -0.625 55.725 56.287 0.104 0.000 0.887 251 K CB 0.910 33.475 32.500 0.109 0.000 1.084 251 K HN 0.575 nan 8.250 nan 0.000 0.463 252 A N 2.728 125.576 122.820 0.047 0.000 2.567 252 A HA 0.297 4.617 4.320 -0.001 0.000 0.240 252 A C 1.140 178.730 177.584 0.009 0.000 1.053 252 A CA 1.061 53.117 52.037 0.031 0.000 0.755 252 A CB -0.606 18.422 19.000 0.047 0.000 0.978 252 A HN 1.157 nan 8.150 nan 0.000 0.507 253 G N 1.160 109.955 108.800 -0.007 0.000 2.159 253 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.256 253 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.256 253 G C 0.012 174.869 174.900 -0.071 0.000 0.977 253 G CA 0.430 45.514 45.100 -0.026 0.000 0.652 253 G HN 0.813 nan 8.290 nan 0.000 0.531 254 E N 0.296 120.422 120.200 -0.124 0.000 2.227 254 E HA 0.673 5.022 4.350 -0.001 0.000 0.268 254 E C -0.147 176.207 176.600 -0.411 0.000 0.990 254 E CA -0.120 56.102 56.400 -0.298 0.000 0.856 254 E CB 1.489 30.942 29.700 -0.411 0.000 1.159 254 E HN 0.140 nan 8.360 nan 0.000 0.401 255 T N 1.655 115.904 114.554 -0.508 0.000 2.863 255 T HA 0.564 4.913 4.350 -0.001 0.000 0.285 255 T C -1.103 173.282 174.700 -0.525 0.000 1.009 255 T CA -0.516 61.377 62.100 -0.346 0.000 0.989 255 T CB 0.440 69.252 68.868 -0.093 0.000 1.004 255 T HN 0.203 nan 8.240 nan 0.000 0.455 256 Y N 1.487 121.816 120.300 0.049 0.000 2.386 256 Y HA 0.447 4.996 4.550 -0.001 0.000 0.334 256 Y C 0.145 176.080 175.900 0.059 0.000 1.002 256 Y CA -1.286 56.839 58.100 0.043 0.000 1.068 256 Y CB 1.361 39.820 38.460 -0.001 0.000 1.203 256 Y HN 0.453 nan 8.280 nan 0.000 0.443 257 N N 3.354 122.193 118.700 0.231 0.000 2.498 257 N HA 0.550 5.289 4.740 -0.001 0.000 0.287 257 N C -0.992 174.602 175.510 0.140 0.000 1.097 257 N CA -0.262 52.893 53.050 0.176 0.000 0.973 257 N CB 1.196 39.783 38.487 0.167 0.000 1.153 257 N HN 0.568 nan 8.380 nan 0.000 0.472 258 I N 0.541 121.151 120.570 0.066 0.000 2.447 258 I HA 0.569 4.738 4.170 -0.001 0.000 0.287 258 I C 0.513 176.668 176.117 0.063 0.000 1.023 258 I CA -0.739 60.559 61.300 -0.002 0.000 1.083 258 I CB 2.026 39.891 38.000 -0.224 0.000 1.245 258 I HN 0.400 nan 8.210 nan 0.000 0.434 259 G N 2.601 111.565 108.800 0.274 0.000 2.695 259 G HA2 0.492 4.451 3.960 -0.001 0.000 0.290 259 G HA3 0.492 4.451 3.960 -0.001 0.000 0.290 259 G C 0.272 175.472 174.900 0.500 0.000 1.410 259 G CA -0.519 44.758 45.100 0.294 0.000 0.844 259 G HN 0.680 nan 8.290 nan 0.000 0.478 260 G N -1.203 107.839 108.800 0.404 0.000 3.026 260 G HA2 0.273 4.233 3.960 -0.001 0.000 0.208 260 G HA3 0.273 4.233 3.960 -0.001 0.000 0.208 260 G C 0.598 175.743 174.900 0.408 0.000 1.169 260 G CA 0.231 45.581 45.100 0.417 0.000 0.788 260 G HN 0.955 nan 8.290 nan 0.000 0.533 261 H N -0.630 118.541 119.070 0.168 0.000 2.748 261 H HA -0.209 4.346 4.556 -0.001 0.000 0.322 261 H C 0.390 175.777 175.328 0.099 0.000 1.208 261 H CA 0.783 56.897 56.048 0.108 0.000 1.151 261 H CB -1.550 28.253 29.762 0.067 0.000 1.505 261 H HN 0.792 nan 8.280 nan 0.000 0.429 262 N N -0.088 118.726 118.700 0.190 0.000 3.277 262 N HA 0.513 5.253 4.740 -0.001 0.000 0.278 262 N C -1.456 174.089 175.510 0.059 0.000 1.544 262 N CA -0.967 52.159 53.050 0.126 0.000 0.869 262 N CB 2.111 40.699 38.487 0.167 0.000 1.584 262 N HN 0.287 nan 8.380 nan 0.000 0.564 263 E N -0.700 119.511 120.200 0.018 0.000 2.343 263 E HA 0.348 4.698 4.350 -0.001 0.000 0.286 263 E C -1.784 174.795 176.600 -0.034 0.000 0.915 263 E CA -0.739 55.648 56.400 -0.021 0.000 0.784 263 E CB 0.907 30.582 29.700 -0.041 0.000 1.251 263 E HN 0.465 nan 8.360 nan 0.000 0.407 264 K N 2.979 123.367 120.400 -0.021 0.000 2.498 264 K HA 0.434 4.753 4.320 -0.001 0.000 0.254 264 K C -0.944 175.683 176.600 0.046 0.000 0.933 264 K CA -0.865 55.404 56.287 -0.030 0.000 0.806 264 K CB 2.171 34.556 32.500 -0.192 0.000 1.301 264 K HN 0.374 nan 8.250 nan 0.000 0.432 265 K N 1.200 121.620 120.400 0.035 0.000 2.185 265 K HA 0.213 4.532 4.320 -0.001 0.000 0.271 265 K C 1.042 177.705 176.600 0.105 0.000 1.013 265 K CA -0.164 56.168 56.287 0.075 0.000 0.943 265 K CB 0.902 33.443 32.500 0.069 0.000 0.998 265 K HN 0.518 nan 8.250 nan 0.000 0.468 266 N N 1.310 120.091 118.700 0.135 0.000 2.061 266 N HA -0.234 4.505 4.740 -0.001 0.000 0.193 266 N C 1.822 177.408 175.510 0.127 0.000 1.030 266 N CA 0.898 54.035 53.050 0.145 0.000 0.856 266 N CB -0.099 38.483 38.487 0.159 0.000 1.023 266 N HN 0.459 nan 8.380 nan 0.000 0.424 267 L N 1.393 122.705 121.223 0.149 0.000 2.081 267 L HA -0.241 4.098 4.340 -0.001 0.000 0.212 267 L C 1.477 178.512 176.870 0.276 0.000 1.080 267 L CA 1.627 56.600 54.840 0.222 0.000 0.754 267 L CB -0.229 41.945 42.059 0.193 0.000 0.893 267 L HN 0.172 nan 8.230 nan 0.000 0.433 268 D N -0.889 119.605 120.400 0.157 0.000 2.144 268 D HA -0.145 4.494 4.640 -0.001 0.000 0.200 268 D C 2.289 178.689 176.300 0.167 0.000 0.978 268 D CA 1.471 55.557 54.000 0.144 0.000 0.833 268 D CB 0.005 40.842 40.800 0.062 0.000 0.961 268 D HN 0.295 nan 8.370 nan 0.000 0.470 269 V N 0.754 120.722 119.914 0.091 0.000 2.307 269 V HA -0.197 3.923 4.120 -0.001 0.000 0.245 269 V C 2.700 178.818 176.094 0.040 0.000 1.045 269 V CA 0.982 63.313 62.300 0.052 0.000 1.024 269 V CB -0.443 31.304 31.823 -0.126 0.000 0.651 269 V HN 0.041 nan 8.190 nan 0.000 0.449 270 V N -0.751 119.182 119.914 0.031 0.000 2.343 270 V HA -0.256 3.864 4.120 -0.001 0.000 0.247 270 V C 2.195 178.225 176.094 -0.105 0.000 1.051 270 V CA 2.197 64.457 62.300 -0.066 0.000 1.036 270 V CB -0.771 30.986 31.823 -0.111 0.000 0.654 270 V HN 0.437 nan 8.190 nan 0.000 0.451 271 F N 0.607 120.557 119.950 0.001 0.000 2.146 271 F HA -0.154 4.372 4.527 -0.001 0.000 0.298 271 F C 2.613 178.418 175.800 0.008 0.000 1.096 271 F CA 1.950 59.956 58.000 0.010 0.000 1.275 271 F CB -0.929 38.083 39.000 0.019 0.000 1.008 271 F HN 0.066 nan 8.300 nan 0.000 0.480 272 T N 0.533 115.198 114.554 0.185 0.000 2.746 272 T HA -0.176 4.173 4.350 -0.001 0.000 0.267 272 T C 2.118 176.817 174.700 -0.001 0.000 1.039 272 T CA 1.447 63.606 62.100 0.099 0.000 1.142 272 T CB -0.439 68.503 68.868 0.123 0.000 0.866 272 T HN 0.159 nan 8.240 nan 0.000 0.444 273 I N 0.557 121.099 120.570 -0.046 0.000 2.226 273 I HA -0.184 3.986 4.170 -0.001 0.000 0.245 273 I C 2.631 178.679 176.117 -0.114 0.000 1.100 273 I CA 0.835 62.069 61.300 -0.111 0.000 1.374 273 I CB -0.376 37.536 38.000 -0.147 0.000 1.057 273 I HN 0.318 nan 8.210 nan 0.000 0.413 274 C N 0.655 119.896 119.300 -0.099 0.000 2.425 274 C HA -0.169 4.290 4.460 -0.001 0.000 0.277 274 C C 2.423 177.435 174.990 0.037 0.000 1.280 274 C CA 0.798 59.784 59.018 -0.053 0.000 1.744 274 C CB -1.049 26.643 27.740 -0.081 0.000 1.989 274 C HN 0.527 nan 8.230 nan 0.000 0.491 275 D N 0.790 121.219 120.400 0.047 0.000 2.117 275 D HA -0.081 4.558 4.640 -0.001 0.000 0.197 275 D C 2.063 178.387 176.300 0.039 0.000 0.987 275 D CA 1.034 55.075 54.000 0.068 0.000 0.829 275 D CB -0.458 40.389 40.800 0.079 0.000 0.961 275 D HN 0.442 nan 8.370 nan 0.000 0.460 276 L N 0.181 121.401 121.223 -0.004 0.000 2.093 276 L HA -0.080 4.259 4.340 -0.001 0.000 0.208 276 L C 2.434 179.291 176.870 -0.022 0.000 1.085 276 L CA 0.527 55.353 54.840 -0.023 0.000 0.755 276 L CB -0.193 41.830 42.059 -0.060 0.000 0.904 276 L HN 0.026 nan 8.230 nan 0.000 0.435 277 L N -0.702 120.480 121.223 -0.068 0.000 2.291 277 L HA -0.167 4.172 4.340 -0.001 0.000 0.214 277 L C 1.852 178.830 176.870 0.180 0.000 1.120 277 L CA 0.606 55.369 54.840 -0.128 0.000 0.799 277 L CB -0.385 41.292 42.059 -0.636 0.000 0.925 277 L HN 0.268 nan 8.230 nan 0.000 0.446 278 D N -0.386 120.145 120.400 0.219 0.000 2.162 278 D HA -0.162 4.477 4.640 -0.001 0.000 0.203 278 D C 1.966 178.336 176.300 0.116 0.000 0.967 278 D CA 0.772 54.905 54.000 0.222 0.000 0.840 278 D CB 0.268 41.157 40.800 0.148 0.000 0.972 278 D HN 0.343 nan 8.370 nan 0.000 0.482 279 E N 0.062 120.307 120.200 0.075 0.000 2.015 279 E HA -0.084 4.266 4.350 -0.001 0.000 0.191 279 E C 0.491 177.116 176.600 0.041 0.000 0.991 279 E CA 0.562 56.988 56.400 0.043 0.000 0.802 279 E CB 0.176 29.891 29.700 0.025 0.000 0.759 279 E HN 0.156 nan 8.360 nan 0.000 0.447 280 I N 0.680 121.272 120.570 0.037 0.000 2.612 280 I HA -0.018 4.151 4.170 -0.001 0.000 0.295 280 I C 0.291 176.445 176.117 0.062 0.000 1.011 280 I CA -0.618 60.700 61.300 0.029 0.000 1.326 280 I CB 1.820 39.824 38.000 0.007 0.000 1.427 280 I HN -0.050 nan 8.210 nan 0.000 0.537 281 V N 3.574 123.523 119.914 0.058 0.000 5.820 281 V HA -0.181 3.939 4.120 -0.001 0.000 0.300 281 V C -2.324 173.867 176.094 0.162 0.000 0.585 281 V CA -0.154 62.205 62.300 0.098 0.000 0.629 281 V CB -2.284 29.598 31.823 0.099 0.000 0.291 281 V HN 0.636 nan 8.190 nan 0.000 0.887 282 P HA 0.431 nan 4.420 nan 0.000 0.275 282 P C -0.035 177.266 177.300 0.002 0.000 1.227 282 P CA -0.066 63.066 63.100 0.054 0.000 0.781 282 P CB 0.928 32.643 31.700 0.025 0.000 0.906 283 K N 0.840 121.188 120.400 -0.085 0.000 2.047 283 K HA 0.776 5.096 4.320 -0.001 0.000 0.244 283 K C 0.888 177.415 176.600 -0.123 0.000 1.048 283 K CA -0.793 55.428 56.287 -0.110 0.000 0.871 283 K CB 0.065 32.461 32.500 -0.172 0.000 1.445 283 K HN 0.069 nan 8.250 nan 0.000 0.514 284 A N 0.564 123.315 122.820 -0.115 0.000 1.902 284 A HA 0.034 4.353 4.320 -0.001 0.000 0.217 284 A C 0.618 178.133 177.584 -0.115 0.000 1.181 284 A CA 1.644 53.625 52.037 -0.094 0.000 0.623 284 A CB -0.722 18.232 19.000 -0.076 0.000 0.818 284 A HN 0.661 nan 8.150 nan 0.000 0.443 285 T N -1.159 113.292 114.554 -0.172 0.000 2.924 285 T HA 0.481 4.830 4.350 -0.001 0.000 0.291 285 T C -0.041 174.490 174.700 -0.282 0.000 1.045 285 T CA -0.117 61.877 62.100 -0.177 0.000 1.015 285 T CB 1.640 70.420 68.868 -0.147 0.000 1.103 285 T HN 0.263 nan 8.240 nan 0.000 0.496 286 S N -0.185 115.397 115.700 -0.196 0.000 2.584 286 S HA 0.156 4.625 4.470 -0.001 0.000 0.270 286 S C 0.526 174.980 174.600 -0.244 0.000 1.346 286 S CA -0.163 57.924 58.200 -0.190 0.000 1.018 286 S CB 0.072 63.241 63.200 -0.053 0.000 0.899 286 S HN 0.615 nan 8.310 nan 0.000 0.542 287 Y N 2.238 122.509 120.300 -0.048 0.000 2.395 287 Y HA 0.124 4.673 4.550 -0.001 0.000 0.293 287 Y C 2.470 178.308 175.900 -0.103 0.000 1.123 287 Y CA 0.703 58.760 58.100 -0.072 0.000 1.227 287 Y CB -0.191 38.223 38.460 -0.077 0.000 1.012 287 Y HN 0.625 nan 8.280 nan 0.000 0.552 288 R N 0.414 120.934 120.500 0.034 0.000 2.133 288 R HA -0.197 4.142 4.340 -0.001 0.000 0.247 288 R C 1.712 177.974 176.300 -0.064 0.000 1.151 288 R CA 1.570 57.626 56.100 -0.074 0.000 0.971 288 R CB -0.324 29.972 30.300 -0.007 0.000 0.866 288 R HN 0.393 nan 8.270 nan 0.000 0.447 289 E N 0.741 120.921 120.200 -0.034 0.000 2.393 289 E HA -0.222 4.128 4.350 -0.001 0.000 0.201 289 E C 1.511 178.090 176.600 -0.035 0.000 1.025 289 E CA 1.170 57.551 56.400 -0.032 0.000 0.856 289 E CB -0.018 29.655 29.700 -0.044 0.000 0.771 289 E HN 0.563 nan 8.360 nan 0.000 0.526 290 Q N -0.167 119.611 119.800 -0.037 0.000 2.392 290 Q HA 0.171 4.511 4.340 -0.001 0.000 0.203 290 Q C 0.614 176.572 176.000 -0.069 0.000 0.917 290 Q CA -0.178 55.602 55.803 -0.038 0.000 0.939 290 Q CB 0.502 29.233 28.738 -0.011 0.000 1.063 290 Q HN 0.230 nan 8.270 nan 0.000 0.516 291 I N 2.236 122.745 120.570 -0.103 0.000 2.683 291 I HA -0.036 4.133 4.170 -0.001 0.000 0.286 291 I C 0.501 176.576 176.117 -0.070 0.000 1.175 291 I CA 0.480 61.699 61.300 -0.135 0.000 1.429 291 I CB 0.476 38.340 38.000 -0.227 0.000 1.371 291 I HN 0.049 nan 8.210 nan 0.000 0.569 292 T N 3.640 118.148 114.554 -0.077 0.000 2.883 292 T HA 0.406 4.755 4.350 -0.001 0.000 0.301 292 T C -0.934 173.742 174.700 -0.041 0.000 1.158 292 T CA -0.783 61.296 62.100 -0.036 0.000 1.007 292 T CB 1.591 70.422 68.868 -0.061 0.000 1.186 292 T HN 0.390 nan 8.240 nan 0.000 0.499 293 Y N 3.094 123.348 120.300 -0.076 0.000 2.334 293 Y HA 0.658 5.207 4.550 -0.001 0.000 0.328 293 Y C -0.622 175.219 175.900 -0.098 0.000 1.130 293 Y CA -0.682 57.369 58.100 -0.080 0.000 1.163 293 Y CB 1.208 39.648 38.460 -0.033 0.000 1.207 293 Y HN 0.831 nan 8.280 nan 0.000 0.471 294 V N 2.534 121.652 119.914 -1.328 0.000 2.971 294 V HA 0.922 5.041 4.120 -0.001 0.000 0.309 294 V C -0.138 175.337 176.094 -1.032 0.000 1.130 294 V CA -0.898 60.774 62.300 -1.046 0.000 0.964 294 V CB 0.803 32.292 31.823 -0.556 0.000 1.029 294 V HN 1.259 nan 8.190 nan 0.000 0.427 295 A N 2.895 125.392 122.820 -0.538 0.000 2.536 295 A HA 0.465 4.784 4.320 -0.001 0.000 0.234 295 A C 0.301 177.893 177.584 0.013 0.000 1.076 295 A CA 0.768 52.733 52.037 -0.119 0.000 0.769 295 A CB -0.191 18.815 19.000 0.010 0.000 1.020 295 A HN 1.322 nan 8.150 nan 0.000 0.508 296 D N 0.228 120.683 120.400 0.090 0.000 2.588 296 D HA 0.416 5.056 4.640 -0.001 0.000 0.268 296 D C -0.398 175.925 176.300 0.038 0.000 1.176 296 D CA -0.790 53.265 54.000 0.092 0.000 1.080 296 D CB 0.411 41.244 40.800 0.056 0.000 1.186 296 D HN 0.508 nan 8.370 nan 0.000 0.619 297 R N -0.404 120.080 120.500 -0.027 0.000 2.438 297 R HA 0.311 4.650 4.340 -0.001 0.000 0.287 297 R C -1.758 174.639 176.300 0.162 0.000 1.077 297 R CA -1.163 54.957 56.100 0.034 0.000 1.034 297 R CB -0.055 30.239 30.300 -0.010 0.000 0.993 297 R HN 0.258 nan 8.270 nan 0.000 0.459 298 P HA 0.050 nan 4.420 nan 0.000 0.286 298 P C -0.671 176.655 177.300 0.045 0.000 1.577 298 P CA 0.510 63.650 63.100 0.067 0.000 0.805 298 P CB 0.092 31.814 31.700 0.036 0.000 1.706 299 G N 1.212 110.051 108.800 0.064 0.000 2.952 299 G HA2 0.265 4.224 3.960 -0.001 0.000 0.431 299 G HA3 0.265 4.224 3.960 -0.001 0.000 0.431 299 G C -1.287 173.621 174.900 0.013 0.000 1.325 299 G CA -0.931 44.132 45.100 -0.060 0.000 1.146 299 G HN 0.506 nan 8.290 nan 0.000 0.581 300 H N -0.680 118.383 119.070 -0.013 0.000 3.068 300 H HA 0.685 5.241 4.556 -0.001 0.000 0.342 300 H C -1.251 174.063 175.328 -0.022 0.000 1.284 300 H CA -1.127 54.906 56.048 -0.025 0.000 1.181 300 H CB 1.026 30.753 29.762 -0.059 0.000 1.898 300 H HN 0.193 nan 8.280 nan 0.000 0.540 301 D N 1.112 121.536 120.400 0.040 0.000 2.302 301 D HA 0.169 4.808 4.640 -0.001 0.000 0.248 301 D C 0.775 177.088 176.300 0.021 0.000 1.094 301 D CA -0.475 53.524 54.000 -0.001 0.000 0.897 301 D CB 1.573 42.456 40.800 0.139 0.000 1.200 301 D HN 0.540 nan 8.370 nan 0.000 0.429 302 R N 1.122 121.649 120.500 0.044 0.000 2.127 302 R HA 0.051 4.391 4.340 -0.001 0.000 0.217 302 R C 0.804 177.135 176.300 0.052 0.000 1.074 302 R CA 0.439 56.614 56.100 0.125 0.000 0.991 302 R CB 0.460 30.847 30.300 0.144 0.000 0.895 302 R HN 0.329 nan 8.270 nan 0.000 0.450 303 R N 0.187 120.675 120.500 -0.020 0.000 2.522 303 R HA 0.233 4.572 4.340 -0.001 0.000 0.283 303 R C -1.952 174.361 176.300 0.022 0.000 1.074 303 R CA -0.467 55.601 56.100 -0.054 0.000 0.925 303 R CB 1.305 31.582 30.300 -0.038 0.000 1.205 303 R HN -0.178 nan 8.270 nan 0.000 0.436 304 Y N 1.486 121.727 120.300 -0.099 0.000 2.376 304 Y HA 0.759 5.309 4.550 -0.001 0.000 0.340 304 Y C -0.349 175.411 175.900 -0.233 0.000 0.965 304 Y CA -1.367 56.656 58.100 -0.129 0.000 1.078 304 Y CB 2.462 40.991 38.460 0.115 0.000 1.193 304 Y HN 0.716 nan 8.280 nan 0.000 0.452 305 A N 4.303 126.957 122.820 -0.277 0.000 2.465 305 A HA 0.742 5.061 4.320 -0.001 0.000 0.292 305 A C -1.469 176.034 177.584 -0.135 0.000 1.041 305 A CA -0.501 51.434 52.037 -0.170 0.000 0.718 305 A CB 0.885 19.761 19.000 -0.206 0.000 1.266 305 A HN 0.678 nan 8.150 nan 0.000 0.403 306 I N 1.778 122.366 120.570 0.030 0.000 2.412 306 I HA 0.280 4.450 4.170 -0.001 0.000 0.296 306 I C -0.659 175.470 176.117 0.020 0.000 0.987 306 I CA -0.491 60.868 61.300 0.098 0.000 1.180 306 I CB 1.832 39.928 38.000 0.161 0.000 1.340 306 I HN 0.676 nan 8.210 nan 0.000 0.455 307 D N 5.996 126.406 120.400 0.017 0.000 2.428 307 D HA 0.306 4.945 4.640 -0.001 0.000 0.221 307 D C 0.175 176.484 176.300 0.015 0.000 1.123 307 D CA -0.248 53.737 54.000 -0.026 0.000 0.869 307 D CB 1.564 42.351 40.800 -0.022 0.000 1.032 307 D HN 0.593 nan 8.370 nan 0.000 0.506 308 A N 3.111 125.922 122.820 -0.015 0.000 2.532 308 A HA 0.392 4.711 4.320 -0.001 0.000 0.273 308 A C 1.742 179.404 177.584 0.131 0.000 1.342 308 A CA 0.198 52.307 52.037 0.120 0.000 0.929 308 A CB -0.065 19.110 19.000 0.293 0.000 1.051 308 A HN 0.593 nan 8.150 nan 0.000 0.521 309 G N 0.699 109.532 108.800 0.056 0.000 2.421 309 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.216 309 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.216 309 G C 1.575 176.547 174.900 0.121 0.000 1.171 309 G CA 1.167 46.310 45.100 0.072 0.000 0.775 309 G HN 0.577 nan 8.290 nan 0.000 0.543 310 K N 0.085 120.566 120.400 0.134 0.000 2.009 310 K HA -0.041 4.278 4.320 -0.001 0.000 0.210 310 K C 2.394 179.126 176.600 0.221 0.000 1.049 310 K CA 1.441 57.829 56.287 0.169 0.000 0.929 310 K CB -0.320 32.287 32.500 0.179 0.000 0.714 310 K HN 0.337 nan 8.250 nan 0.000 0.440 311 I N 0.544 121.267 120.570 0.255 0.000 2.454 311 I HA -0.247 3.922 4.170 -0.001 0.000 0.254 311 I C 2.238 178.467 176.117 0.188 0.000 1.156 311 I CA 1.105 62.511 61.300 0.178 0.000 1.433 311 I CB -0.094 37.991 38.000 0.142 0.000 1.082 311 I HN 0.284 nan 8.210 nan 0.000 0.432 312 S N 0.825 116.661 115.700 0.227 0.000 2.335 312 S HA -0.182 4.287 4.470 -0.001 0.000 0.217 312 S C 2.177 176.849 174.600 0.120 0.000 1.032 312 S CA 1.139 59.449 58.200 0.184 0.000 0.985 312 S CB -0.204 63.103 63.200 0.179 0.000 0.896 312 S HN 0.422 nan 8.310 nan 0.000 0.445 313 R N 0.545 121.112 120.500 0.112 0.000 2.094 313 R HA -0.100 4.240 4.340 -0.001 0.000 0.239 313 R C 2.423 178.774 176.300 0.084 0.000 1.137 313 R CA 2.126 58.279 56.100 0.087 0.000 0.943 313 R CB -0.311 30.040 30.300 0.084 0.000 0.850 313 R HN 0.584 nan 8.270 nan 0.000 0.433 314 E N -0.408 119.854 120.200 0.104 0.000 2.250 314 E HA -0.016 4.333 4.350 -0.001 0.000 0.192 314 E C 1.513 178.146 176.600 0.055 0.000 0.986 314 E CA 0.659 57.117 56.400 0.098 0.000 0.849 314 E CB 0.358 30.157 29.700 0.167 0.000 0.797 314 E HN 0.282 nan 8.360 nan 0.000 0.482 315 L N -1.266 119.974 121.223 0.029 0.000 2.920 315 L HA 0.320 4.659 4.340 -0.001 0.000 0.257 315 L C 0.972 177.874 176.870 0.053 0.000 1.150 315 L CA 0.119 54.956 54.840 -0.005 0.000 0.959 315 L CB 0.896 42.881 42.059 -0.124 0.000 1.321 315 L HN 0.183 nan 8.230 nan 0.000 0.555 316 G N 0.473 109.322 108.800 0.081 0.000 2.198 316 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.257 316 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.257 316 G C -0.439 174.525 174.900 0.107 0.000 1.042 316 G CA 0.108 45.254 45.100 0.077 0.000 0.791 316 G HN 0.394 nan 8.290 nan 0.000 0.502 317 W N 0.738 122.032 121.300 -0.010 0.000 2.469 317 W HA 0.748 5.407 4.660 -0.001 0.000 0.320 317 W C -0.011 176.518 176.519 0.017 0.000 1.086 317 W CA -0.908 56.433 57.345 -0.007 0.000 1.211 317 W CB 1.011 30.458 29.460 -0.023 0.000 1.298 317 W HN 0.066 nan 8.180 nan 0.000 0.525 318 K N 6.605 126.238 120.400 -1.279 0.000 2.523 318 K HA 0.321 4.640 4.320 -0.001 0.000 0.257 318 K C -2.581 173.015 176.600 -1.673 0.000 0.932 318 K CA -1.853 53.622 56.287 -1.354 0.000 0.812 318 K CB 2.534 34.652 32.500 -0.637 0.000 1.326 318 K HN 0.212 nan 8.250 nan 0.000 0.433 319 P HA 0.050 nan 4.420 nan 0.000 0.268 319 P C 0.229 177.293 177.300 -0.394 0.000 1.205 319 P CA -0.034 62.677 63.100 -0.647 0.000 0.771 319 P CB 0.788 32.323 31.700 -0.274 0.000 0.858 320 L N 0.094 121.201 121.223 -0.192 0.000 2.249 320 L HA 0.054 4.393 4.340 -0.001 0.000 0.207 320 L C 1.416 178.230 176.870 -0.093 0.000 1.090 320 L CA 0.862 55.623 54.840 -0.131 0.000 0.802 320 L CB -0.377 41.645 42.059 -0.061 0.000 0.947 320 L HN 0.356 nan 8.230 nan 0.000 0.453 321 E N 0.723 120.888 120.200 -0.058 0.000 2.312 321 E HA 0.286 4.635 4.350 -0.001 0.000 0.259 321 E C -0.029 176.570 176.600 -0.002 0.000 1.122 321 E CA -0.034 56.326 56.400 -0.067 0.000 0.922 321 E CB 1.266 30.875 29.700 -0.151 0.000 1.109 321 E HN 0.058 nan 8.360 nan 0.000 0.442 322 T N -2.651 111.917 114.554 0.022 0.000 2.940 322 T HA 0.303 4.653 4.350 -0.001 0.000 0.288 322 T C 0.787 175.604 174.700 0.195 0.000 1.045 322 T CA -0.753 61.409 62.100 0.104 0.000 1.018 322 T CB 0.598 69.505 68.868 0.067 0.000 1.151 322 T HN 0.317 nan 8.240 nan 0.000 0.529 323 F N 1.641 121.664 119.950 0.123 0.000 2.126 323 F HA -0.046 4.480 4.527 -0.001 0.000 0.299 323 F C 2.209 178.039 175.800 0.050 0.000 1.096 323 F CA 1.716 59.792 58.000 0.126 0.000 1.255 323 F CB -0.460 38.590 39.000 0.083 0.000 0.997 323 F HN 0.592 nan 8.300 nan 0.000 0.479 324 E N 0.383 120.571 120.200 -0.020 0.000 2.023 324 E HA -0.222 4.128 4.350 -0.001 0.000 0.196 324 E C 2.499 179.000 176.600 -0.165 0.000 1.003 324 E CA 1.827 58.150 56.400 -0.128 0.000 0.809 324 E CB -1.355 28.335 29.700 -0.017 0.000 0.755 324 E HN 0.526 nan 8.360 nan 0.000 0.449 325 S N 0.246 115.881 115.700 -0.109 0.000 2.402 325 S HA -0.041 4.428 4.470 -0.001 0.000 0.229 325 S C 2.213 176.686 174.600 -0.212 0.000 1.021 325 S CA 1.151 59.271 58.200 -0.134 0.000 0.974 325 S CB -0.753 62.379 63.200 -0.113 0.000 0.800 325 S HN 0.313 nan 8.310 nan 0.000 0.484 326 G N 2.009 110.674 108.800 -0.225 0.000 2.402 326 G HA2 -0.012 3.947 3.960 -0.001 0.000 0.216 326 G HA3 -0.012 3.947 3.960 -0.001 0.000 0.216 326 G C 1.391 176.274 174.900 -0.028 0.000 1.162 326 G CA 0.723 45.634 45.100 -0.314 0.000 0.777 326 G HN 0.437 nan 8.290 nan 0.000 0.539 327 I N 0.919 121.365 120.570 -0.206 0.000 2.286 327 I HA -0.091 4.078 4.170 -0.001 0.000 0.248 327 I C 2.677 178.722 176.117 -0.120 0.000 1.115 327 I CA 1.043 62.173 61.300 -0.283 0.000 1.392 327 I CB -0.652 36.880 38.000 -0.781 0.000 1.065 327 I HN 0.230 nan 8.210 nan 0.000 0.418 328 R N 1.292 121.708 120.500 -0.141 0.000 2.073 328 R HA -0.188 4.151 4.340 -0.001 0.000 0.234 328 R C 2.247 178.541 176.300 -0.009 0.000 1.134 328 R CA 1.492 57.547 56.100 -0.075 0.000 0.952 328 R CB -0.037 30.214 30.300 -0.081 0.000 0.850 328 R HN 0.262 nan 8.270 nan 0.000 0.433 329 K N -0.589 119.798 120.400 -0.022 0.000 2.097 329 K HA -0.091 4.228 4.320 -0.001 0.000 0.206 329 K C 2.019 178.735 176.600 0.194 0.000 1.049 329 K CA 1.977 58.295 56.287 0.052 0.000 0.933 329 K CB -0.075 32.409 32.500 -0.026 0.000 0.717 329 K HN 0.275 nan 8.250 nan 0.000 0.442 330 T N 1.099 115.806 114.554 0.256 0.000 2.708 330 T HA -0.106 4.243 4.350 -0.001 0.000 0.266 330 T C 2.061 176.997 174.700 0.393 0.000 1.037 330 T CA 1.213 63.546 62.100 0.390 0.000 1.146 330 T CB -0.228 68.917 68.868 0.461 0.000 0.865 330 T HN -0.056 nan 8.240 nan 0.000 0.435 331 V N 1.773 121.815 119.914 0.212 0.000 2.343 331 V HA -0.190 3.929 4.120 -0.001 0.000 0.247 331 V C 2.494 178.677 176.094 0.147 0.000 1.051 331 V CA 1.692 64.082 62.300 0.150 0.000 1.036 331 V CB -0.659 31.175 31.823 0.018 0.000 0.654 331 V HN 0.568 nan 8.190 nan 0.000 0.451 332 E N -1.316 118.953 120.200 0.115 0.000 2.110 332 E HA -0.280 4.070 4.350 -0.001 0.000 0.193 332 E C 1.930 178.563 176.600 0.056 0.000 0.988 332 E CA 1.594 58.033 56.400 0.065 0.000 0.804 332 E CB -0.227 29.505 29.700 0.053 0.000 0.745 332 E HN 0.771 nan 8.360 nan 0.000 0.458 333 W N 0.559 121.830 121.300 -0.048 0.000 2.355 333 W HA -0.215 4.445 4.660 -0.001 0.000 0.309 333 W C 1.701 178.044 176.519 -0.293 0.000 1.206 333 W CA 1.494 58.719 57.345 -0.199 0.000 1.284 333 W CB -0.392 28.898 29.460 -0.282 0.000 1.145 333 W HN 0.049 nan 8.180 nan 0.000 0.502 334 Y N 0.074 120.423 120.300 0.082 0.000 2.274 334 Y HA -0.208 4.341 4.550 -0.001 0.000 0.290 334 Y C 2.379 178.178 175.900 -0.168 0.000 1.145 334 Y CA 1.694 59.762 58.100 -0.054 0.000 1.203 334 Y CB -0.882 37.627 38.460 0.081 0.000 0.984 334 Y HN -0.099 nan 8.280 nan 0.000 0.533 335 L N -1.059 120.157 121.223 -0.011 0.000 2.083 335 L HA -0.206 4.133 4.340 -0.001 0.000 0.209 335 L C 2.437 179.214 176.870 -0.155 0.000 1.083 335 L CA 1.195 55.998 54.840 -0.060 0.000 0.752 335 L CB -0.613 41.423 42.059 -0.039 0.000 0.899 335 L HN 0.185 nan 8.230 nan 0.000 0.433 336 A N -1.303 121.360 122.820 -0.263 0.000 2.238 336 A HA 0.014 4.334 4.320 -0.001 0.000 0.208 336 A C 1.057 178.355 177.584 -0.477 0.000 1.177 336 A CA 0.511 52.352 52.037 -0.327 0.000 0.804 336 A CB -0.172 18.637 19.000 -0.319 0.000 0.823 336 A HN 0.406 nan 8.150 nan 0.000 0.482 337 N N -0.450 117.869 118.700 -0.635 0.000 2.553 337 N HA 0.059 4.799 4.740 -0.001 0.000 0.298 337 N C 0.161 175.470 175.510 -0.335 0.000 1.596 337 N CA 0.152 52.785 53.050 -0.694 0.000 0.910 337 N CB 0.761 38.283 38.487 -1.608 0.000 1.336 337 N HN 0.196 nan 8.380 nan 0.000 0.497 338 T N 0.165 114.609 114.554 -0.183 0.000 2.833 338 T HA -0.197 4.152 4.350 -0.001 0.000 0.269 338 T C 1.850 176.530 174.700 -0.033 0.000 1.054 338 T CA 1.211 63.271 62.100 -0.067 0.000 1.135 338 T CB 0.233 69.069 68.868 -0.054 0.000 0.869 338 T HN 0.409 nan 8.240 nan 0.000 0.466 339 Q N -0.493 119.280 119.800 -0.044 0.000 2.030 339 Q HA -0.199 4.140 4.340 -0.001 0.000 0.204 339 Q C 2.159 178.176 176.000 0.029 0.000 0.986 339 Q CA 1.828 57.625 55.803 -0.010 0.000 0.843 339 Q CB -0.331 28.403 28.738 -0.008 0.000 0.904 339 Q HN 0.701 nan 8.270 nan 0.000 0.420 340 W N 0.448 121.668 121.300 -0.134 0.000 2.333 340 W HA -0.247 4.412 4.660 -0.001 0.000 0.316 340 W C 1.976 178.436 176.519 -0.100 0.000 1.215 340 W CA 1.948 59.242 57.345 -0.085 0.000 1.278 340 W CB -0.483 28.928 29.460 -0.082 0.000 1.154 340 W HN 0.015 nan 8.180 nan 0.000 0.486 341 V N 1.631 121.668 119.914 0.206 0.000 2.332 341 V HA -0.387 3.732 4.120 -0.001 0.000 0.248 341 V C 2.173 178.172 176.094 -0.158 0.000 1.055 341 V CA 2.326 64.651 62.300 0.041 0.000 1.038 341 V CB -1.105 30.834 31.823 0.194 0.000 0.651 341 V HN 0.270 nan 8.190 nan 0.000 0.450 342 N N 0.642 119.284 118.700 -0.096 0.000 2.188 342 N HA -0.115 4.624 4.740 -0.001 0.000 0.184 342 N C 1.634 177.066 175.510 -0.130 0.000 1.018 342 N CA 1.200 54.193 53.050 -0.095 0.000 0.858 342 N CB -0.561 37.895 38.487 -0.051 0.000 0.989 342 N HN 0.480 nan 8.380 nan 0.000 0.426 343 N N 0.433 119.031 118.700 -0.171 0.000 2.309 343 N HA -0.058 4.681 4.740 -0.001 0.000 0.182 343 N C 1.736 177.145 175.510 -0.168 0.000 1.018 343 N CA 0.416 53.384 53.050 -0.137 0.000 0.876 343 N CB -0.150 38.261 38.487 -0.127 0.000 0.972 343 N HN 0.081 nan 8.380 nan 0.000 0.434 344 V N 1.340 120.953 119.914 -0.502 0.000 2.346 344 V HA -0.109 4.010 4.120 -0.001 0.000 0.244 344 V C 2.130 178.032 176.094 -0.320 0.000 1.037 344 V CA 1.270 63.106 62.300 -0.773 0.000 1.029 344 V CB -0.297 30.701 31.823 -1.375 0.000 0.663 344 V HN 0.221 nan 8.190 nan 0.000 0.454 345 K N 0.959 121.210 120.400 -0.248 0.000 2.147 345 K HA -0.151 4.168 4.320 -0.001 0.000 0.205 345 K C 2.302 178.880 176.600 -0.037 0.000 1.049 345 K CA 1.769 57.987 56.287 -0.115 0.000 0.936 345 K CB -0.262 32.183 32.500 -0.092 0.000 0.722 345 K HN 0.625 nan 8.250 nan 0.000 0.446 346 S N -1.197 114.488 115.700 -0.025 0.000 2.478 346 S HA 0.084 4.554 4.470 -0.001 0.000 0.222 346 S C 1.534 176.158 174.600 0.041 0.000 1.008 346 S CA 0.692 58.895 58.200 0.005 0.000 0.928 346 S CB 0.495 63.691 63.200 -0.006 0.000 0.781 346 S HN 0.438 nan 8.310 nan 0.000 0.518 347 G N 0.788 109.656 108.800 0.114 0.000 2.234 347 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.235 347 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.235 347 G C 1.152 176.048 174.900 -0.007 0.000 0.997 347 G CA 0.271 45.433 45.100 0.102 0.000 0.623 347 G HN 1.262 nan 8.290 nan 0.000 0.514 348 A N 0.463 123.305 122.820 0.037 0.000 1.986 348 A HA 0.052 4.371 4.320 -0.001 0.000 0.220 348 A C 2.023 179.602 177.584 -0.008 0.000 1.171 348 A CA 2.379 54.419 52.037 0.005 0.000 0.640 348 A CB -0.877 18.133 19.000 0.016 0.000 0.811 348 A HN 1.764 nan 8.150 nan 0.000 0.451 349 Y N -0.718 119.520 120.300 -0.103 0.000 2.403 349 Y HA -0.079 4.470 4.550 -0.001 0.000 0.291 349 Y C 1.627 177.483 175.900 -0.074 0.000 1.143 349 Y CA 1.182 59.213 58.100 -0.114 0.000 1.257 349 Y CB -0.461 37.869 38.460 -0.216 0.000 0.984 349 Y HN 0.371 nan 8.280 nan 0.000 0.550 350 Q N 0.686 120.021 119.800 -0.775 0.000 2.265 350 Q HA 0.124 4.463 4.340 -0.001 0.000 0.217 350 Q C 0.463 176.333 176.000 -0.217 0.000 0.916 350 Q CA 0.275 55.713 55.803 -0.608 0.000 0.948 350 Q CB 0.087 28.447 28.738 -0.630 0.000 1.020 350 Q HN 0.461 nan 8.270 nan 0.000 0.462 351 S N -0.411 115.250 115.700 -0.065 0.000 2.650 351 S HA 0.135 4.605 4.470 -0.001 0.000 0.240 351 S C -0.968 173.885 174.600 0.423 0.000 1.007 351 S CA -0.475 57.832 58.200 0.178 0.000 0.984 351 S CB 0.254 63.511 63.200 0.096 0.000 0.910 351 S HN 0.456 nan 8.310 nan 0.000 0.509 352 W N 0.000 121.255 121.300 -0.075 0.000 2.388 352 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 352 W CA 0.000 57.307 57.345 -0.064 0.000 1.226 352 W CB 0.000 29.426 29.460 -0.057 0.000 1.126 352 W HN 0.000 nan 8.180 nan 0.000 0.535