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 1tuy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVLVINAGS SSLKYQLIDM TNESALAVGL CERIGIDNSI ITQKKFDGKK DATA SEQUENCE LEKLTDLPTH KDALEEVVKA LTDDEFGVIK DMGEINAVGH RVVHGGEKFT DATA SEQUENCE TSALYDEGVE KAIKDCFELA PLHNPPNMMG ISACAEIMPG TPMVIVFDTA DATA SEQUENCE FHQTMPPYAY MYALPYDLYE KHGVRKYGFH GTSHKYVAER AALMLGKPAE DATA SEQUENCE ETKIITCHLG NGSSITAVEG GKSVETSMGF TPLEGLAMGT RCGSIDPAIV DATA SEQUENCE PFLMEKEGLT TREIDTLMNK KSGVLGVSGL SNDFRDLDEA ASKGNRKAEL DATA SEQUENCE ALEIFAYKVK KFIGEYSAVL NGADAVVFTA GIGENSASIR KRILTGLDGI DATA SEQUENCE GIKIDDEKNK IRGQEIDIST PDAKVRVFVI PTNEELAIAR ETKEIVETE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 K N 3.447 123.847 120.400 0.000 0.000 2.358 2 K HA 0.694 5.013 4.320 -0.002 0.000 0.260 2 K C -1.277 175.322 176.600 -0.002 0.000 0.956 2 K CA -0.739 55.549 56.287 0.001 0.000 0.834 2 K CB 2.509 35.014 32.500 0.007 0.000 1.102 2 K HN 0.454 nan 8.250 nan 0.000 0.431 3 V N 3.745 123.656 119.914 -0.005 0.000 2.547 3 V HA 0.344 4.463 4.120 -0.002 0.000 0.299 3 V C -0.672 175.412 176.094 -0.017 0.000 1.040 3 V CA -1.011 61.280 62.300 -0.015 0.000 0.913 3 V CB 1.534 33.346 31.823 -0.019 0.000 0.992 3 V HN 0.532 nan 8.190 nan 0.000 0.449 4 L N 5.879 127.081 121.223 -0.036 0.000 2.294 4 L HA 0.576 4.915 4.340 -0.002 0.000 0.283 4 L C -0.384 176.435 176.870 -0.086 0.000 1.015 4 L CA 0.072 54.889 54.840 -0.038 0.000 0.831 4 L CB 1.415 43.443 42.059 -0.051 0.000 1.217 4 L HN 0.457 nan 8.230 nan 0.000 0.420 5 V N 6.528 126.407 119.914 -0.057 0.000 2.432 5 V HA 0.391 4.510 4.120 -0.002 0.000 0.275 5 V C 0.161 176.206 176.094 -0.081 0.000 1.043 5 V CA -0.284 61.962 62.300 -0.091 0.000 0.925 5 V CB 1.226 33.013 31.823 -0.061 0.000 0.985 5 V HN 0.563 nan 8.190 nan 0.000 0.466 6 I N 4.670 125.139 120.570 -0.168 0.000 2.493 6 I HA 0.473 4.642 4.170 -0.002 0.000 0.298 6 I C 0.132 176.240 176.117 -0.015 0.000 0.998 6 I CA -0.058 61.185 61.300 -0.096 0.000 1.137 6 I CB 1.824 39.697 38.000 -0.212 0.000 1.310 6 I HN 0.501 nan 8.210 nan 0.000 0.445 7 N N 4.890 123.616 118.700 0.043 0.000 2.690 7 N HA 0.510 5.249 4.740 -0.002 0.000 0.255 7 N C -1.140 174.425 175.510 0.092 0.000 1.195 7 N CA -0.325 52.761 53.050 0.060 0.000 0.790 7 N CB 1.969 40.480 38.487 0.039 0.000 1.216 7 N HN 0.653 nan 8.380 nan 0.000 0.528 8 A N 0.681 123.569 122.820 0.114 0.000 2.310 8 A HA 0.848 5.167 4.320 -0.002 0.000 0.299 8 A C 0.663 178.320 177.584 0.123 0.000 1.147 8 A CA -0.295 51.834 52.037 0.153 0.000 0.818 8 A CB 0.804 19.904 19.000 0.167 0.000 1.096 8 A HN 0.476 nan 8.150 nan 0.000 0.495 9 G N -0.582 108.314 108.800 0.159 0.000 3.140 9 G HA2 0.445 4.404 3.960 -0.002 0.000 0.271 9 G HA3 0.445 4.404 3.960 -0.002 0.000 0.271 9 G C 0.732 175.719 174.900 0.146 0.000 1.370 9 G CA 0.316 45.472 45.100 0.094 0.000 1.014 9 G HN 0.588 nan 8.290 nan 0.000 0.541 10 S N -0.788 114.945 115.700 0.054 0.000 2.442 10 S HA -0.057 4.412 4.470 -0.002 0.000 0.236 10 S C 1.778 176.442 174.600 0.107 0.000 1.007 10 S CA 1.748 59.987 58.200 0.065 0.000 0.965 10 S CB -0.119 63.076 63.200 -0.008 0.000 0.773 10 S HN 0.945 nan 8.310 nan 0.000 0.504 11 S N -0.859 114.872 115.700 0.052 0.000 2.874 11 S HA 0.254 4.722 4.470 -0.002 0.000 0.257 11 S C 0.011 174.561 174.600 -0.084 0.000 0.975 11 S CA -0.331 57.848 58.200 -0.035 0.000 1.326 11 S CB 0.232 63.418 63.200 -0.023 0.000 1.215 11 S HN 0.315 nan 8.310 nan 0.000 0.679 12 S N 1.227 116.907 115.700 -0.033 0.000 2.667 12 S HA 0.880 5.349 4.470 -0.002 0.000 0.292 12 S C -1.274 173.336 174.600 0.018 0.000 1.126 12 S CA -0.841 57.344 58.200 -0.024 0.000 0.881 12 S CB 2.074 65.279 63.200 0.008 0.000 1.132 12 S HN 0.793 nan 8.310 nan 0.000 0.492 13 L N 0.895 122.140 121.223 0.036 0.000 2.595 13 L HA 0.530 4.869 4.340 -0.002 0.000 0.259 13 L C -1.260 175.683 176.870 0.121 0.000 1.033 13 L CA -0.302 54.598 54.840 0.099 0.000 0.901 13 L CB 1.081 43.202 42.059 0.104 0.000 1.151 13 L HN 0.802 nan 8.230 nan 0.000 0.453 14 K N 4.304 124.749 120.400 0.075 0.000 2.316 14 K HA 0.461 4.780 4.320 -0.002 0.000 0.289 14 K C -1.111 175.527 176.600 0.065 0.000 1.070 14 K CA -0.115 56.181 56.287 0.013 0.000 0.928 14 K CB 0.538 33.026 32.500 -0.021 0.000 1.039 14 K HN 0.582 nan 8.250 nan 0.000 0.480 15 Y N 0.100 120.385 120.300 -0.025 0.000 2.598 15 Y HA 0.547 5.096 4.550 -0.002 0.000 0.340 15 Y C -0.821 175.058 175.900 -0.035 0.000 1.038 15 Y CA -1.280 56.797 58.100 -0.038 0.000 1.100 15 Y CB 1.477 39.916 38.460 -0.035 0.000 1.281 15 Y HN 0.484 nan 8.280 nan 0.000 0.488 16 Q N 2.691 122.590 119.800 0.164 0.000 2.380 16 Q HA 0.364 4.702 4.340 -0.002 0.000 0.245 16 Q C -2.542 173.514 176.000 0.093 0.000 0.893 16 Q CA -0.737 55.105 55.803 0.065 0.000 0.922 16 Q CB 1.773 30.491 28.738 -0.033 0.000 1.432 16 Q HN 0.945 nan 8.270 nan 0.000 0.434 17 L N 5.935 127.232 121.223 0.124 0.000 2.283 17 L HA 0.535 4.874 4.340 -0.002 0.000 0.287 17 L C -1.331 175.569 176.870 0.051 0.000 1.073 17 L CA 0.183 55.071 54.840 0.081 0.000 0.822 17 L CB 0.645 42.762 42.059 0.098 0.000 1.186 17 L HN 0.638 nan 8.230 nan 0.000 0.436 18 I N 3.724 124.307 120.570 0.023 0.000 2.441 18 I HA 0.262 4.430 4.170 -0.002 0.000 0.295 18 I C -0.598 175.521 176.117 0.004 0.000 0.994 18 I CA -0.734 60.572 61.300 0.009 0.000 1.144 18 I CB 1.838 39.834 38.000 -0.008 0.000 1.314 18 I HN 0.494 nan 8.210 nan 0.000 0.445 19 D N 6.236 126.634 120.400 -0.003 0.000 2.456 19 D HA 0.209 4.848 4.640 -0.002 0.000 0.219 19 D C 0.941 177.231 176.300 -0.016 0.000 1.126 19 D CA -0.378 53.615 54.000 -0.010 0.000 0.890 19 D CB 0.860 41.648 40.800 -0.021 0.000 1.025 19 D HN 0.303 nan 8.370 nan 0.000 0.511 20 M N 1.960 121.553 119.600 -0.011 0.000 2.346 20 M HA -0.111 4.368 4.480 -0.002 0.000 0.263 20 M C 1.693 177.986 176.300 -0.012 0.000 1.064 20 M CA 0.906 56.200 55.300 -0.010 0.000 1.083 20 M CB -1.214 31.383 32.600 -0.006 0.000 1.399 20 M HN 0.380 nan 8.290 nan 0.000 0.435 21 T N 2.056 116.601 114.554 -0.015 0.000 2.544 21 T HA -0.209 4.140 4.350 -0.002 0.000 0.264 21 T C 1.311 175.998 174.700 -0.022 0.000 1.096 21 T CA 2.144 64.234 62.100 -0.017 0.000 1.181 21 T CB -0.610 68.246 68.868 -0.021 0.000 0.864 21 T HN 0.714 nan 8.240 nan 0.000 0.415 22 N N 0.436 119.117 118.700 -0.031 0.000 2.236 22 N HA 0.175 4.914 4.740 -0.002 0.000 0.196 22 N C -0.056 175.434 175.510 -0.034 0.000 1.114 22 N CA 0.016 53.044 53.050 -0.036 0.000 0.859 22 N CB 0.278 38.733 38.487 -0.053 0.000 0.982 22 N HN 0.357 nan 8.380 nan 0.000 0.493 23 E N 0.482 120.666 120.200 -0.027 0.000 2.320 23 E HA -0.194 4.154 4.350 -0.002 0.000 0.234 23 E C -1.312 175.271 176.600 -0.029 0.000 1.183 23 E CA 0.147 56.535 56.400 -0.021 0.000 0.713 23 E CB -1.119 28.575 29.700 -0.010 0.000 1.226 23 E HN 0.437 nan 8.360 nan 0.000 0.382 24 S N -0.274 115.400 115.700 -0.044 0.000 2.454 24 S HA 0.691 5.160 4.470 -0.002 0.000 0.306 24 S C -0.174 174.405 174.600 -0.036 0.000 1.100 24 S CA -0.015 58.150 58.200 -0.058 0.000 1.087 24 S CB 1.410 64.541 63.200 -0.115 0.000 1.019 24 S HN 0.469 nan 8.310 nan 0.000 0.480 25 A N 5.685 128.496 122.820 -0.014 0.000 2.444 25 A HA 0.410 4.729 4.320 -0.002 0.000 0.273 25 A C 1.018 178.649 177.584 0.077 0.000 1.136 25 A CA -0.356 51.692 52.037 0.019 0.000 0.799 25 A CB -0.229 18.778 19.000 0.011 0.000 1.081 25 A HN 0.989 nan 8.150 nan 0.000 0.509 26 L N 1.999 123.287 121.223 0.108 0.000 2.068 26 L HA 0.214 4.553 4.340 -0.002 0.000 0.204 26 L C 1.285 178.295 176.870 0.232 0.000 1.076 26 L CA 1.322 56.306 54.840 0.241 0.000 0.753 26 L CB -0.288 41.880 42.059 0.181 0.000 0.910 26 L HN 0.761 nan 8.230 nan 0.000 0.439 27 A N -0.903 121.997 122.820 0.134 0.000 2.549 27 A HA 0.690 5.009 4.320 -0.002 0.000 0.297 27 A C -1.413 176.190 177.584 0.031 0.000 1.061 27 A CA -0.371 51.722 52.037 0.092 0.000 0.690 27 A CB 1.942 21.021 19.000 0.132 0.000 1.287 27 A HN -0.178 nan 8.150 nan 0.000 0.402 28 V N 1.257 121.132 119.914 -0.064 0.000 2.577 28 V HA 0.766 4.885 4.120 -0.002 0.000 0.303 28 V C 0.621 176.460 176.094 -0.425 0.000 1.042 28 V CA 0.353 62.521 62.300 -0.220 0.000 0.872 28 V CB 1.671 33.409 31.823 -0.143 0.000 0.998 28 V HN 1.454 nan 8.190 nan 0.000 0.423 29 G N 3.097 111.280 108.800 -1.028 0.000 3.211 29 G HA2 0.855 4.814 3.960 -0.002 0.000 0.262 29 G HA3 0.855 4.814 3.960 -0.002 0.000 0.262 29 G C -1.622 172.850 174.900 -0.712 0.000 1.352 29 G CA -0.795 43.616 45.100 -1.148 0.000 1.004 29 G HN 0.964 nan 8.290 nan 0.000 0.559 30 L N -1.018 120.017 121.223 -0.313 0.000 3.055 30 L HA 0.477 4.816 4.340 -0.002 0.000 0.261 30 L C -1.319 175.572 176.870 0.036 0.000 0.939 30 L CA -0.785 54.002 54.840 -0.089 0.000 1.091 30 L CB 0.636 42.637 42.059 -0.096 0.000 1.690 30 L HN 0.608 nan 8.230 nan 0.000 0.520 31 C N 3.524 122.869 119.300 0.075 0.000 2.341 31 C HA 0.855 5.313 4.460 -0.002 0.000 0.338 31 C C 0.192 175.177 174.990 -0.008 0.000 1.257 31 C CA -0.193 58.849 59.018 0.041 0.000 1.883 31 C CB 1.025 28.787 27.740 0.036 0.000 2.334 31 C HN 0.891 nan 8.230 nan 0.000 0.524 32 E N 0.476 120.664 120.200 -0.022 0.000 2.410 32 E HA 0.549 4.897 4.350 -0.002 0.000 0.269 32 E C -0.465 176.110 176.600 -0.042 0.000 0.937 32 E CA -0.823 55.558 56.400 -0.031 0.000 0.793 32 E CB 0.903 30.591 29.700 -0.020 0.000 1.314 32 E HN 0.437 nan 8.360 nan 0.000 0.447 33 R N 0.062 120.538 120.500 -0.040 0.000 3.641 33 R HA -0.184 4.155 4.340 -0.002 0.000 0.286 33 R C -0.557 175.711 176.300 -0.055 0.000 1.153 33 R CA 0.326 56.403 56.100 -0.039 0.000 0.775 33 R CB -2.206 28.076 30.300 -0.029 0.000 1.215 33 R HN 0.478 nan 8.270 nan 0.000 0.474 34 I N 0.157 120.673 120.570 -0.089 0.000 2.662 34 I HA 0.087 4.256 4.170 -0.002 0.000 0.285 34 I C 1.807 177.876 176.117 -0.080 0.000 1.161 34 I CA 1.570 62.792 61.300 -0.130 0.000 1.415 34 I CB 0.480 38.299 38.000 -0.301 0.000 1.385 34 I HN 0.573 nan 8.210 nan 0.000 0.552 35 G N 5.419 114.189 108.800 -0.050 0.000 2.253 35 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.251 35 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.251 35 G C 0.398 175.289 174.900 -0.015 0.000 0.998 35 G CA -0.068 45.021 45.100 -0.019 0.000 0.621 35 G HN 0.426 nan 8.290 nan 0.000 0.524 36 I N 0.956 121.513 120.570 -0.022 0.000 4.011 36 I HA 0.504 4.673 4.170 -0.002 0.000 0.258 36 I C 0.416 176.523 176.117 -0.018 0.000 1.393 36 I CA -0.989 60.301 61.300 -0.017 0.000 1.045 36 I CB -0.191 37.798 38.000 -0.018 0.000 1.523 36 I HN 0.047 nan 8.210 nan 0.000 0.613 37 D N 0.841 121.232 120.400 -0.015 0.000 2.253 37 D HA 0.256 4.894 4.640 -0.002 0.000 0.249 37 D C -0.228 176.062 176.300 -0.017 0.000 1.049 37 D CA -0.187 53.804 54.000 -0.015 0.000 0.929 37 D CB 0.178 40.970 40.800 -0.013 0.000 1.176 37 D HN 0.360 nan 8.370 nan 0.000 0.437 38 N N 0.296 118.986 118.700 -0.017 0.000 2.740 38 N HA -0.180 4.559 4.740 -0.002 0.000 0.248 38 N C -0.846 174.652 175.510 -0.021 0.000 1.062 38 N CA 0.384 53.423 53.050 -0.018 0.000 0.704 38 N CB -1.453 37.024 38.487 -0.016 0.000 0.968 38 N HN 0.264 nan 8.380 nan 0.000 0.547 39 S N 0.387 116.073 115.700 -0.024 0.000 2.559 39 S HA 0.374 4.843 4.470 -0.002 0.000 0.282 39 S C 0.791 175.376 174.600 -0.024 0.000 1.336 39 S CA 0.037 58.220 58.200 -0.028 0.000 1.037 39 S CB 1.288 64.468 63.200 -0.033 0.000 0.853 39 S HN 0.430 nan 8.310 nan 0.000 0.523 40 I N 2.285 122.842 120.570 -0.023 0.000 2.743 40 I HA 0.538 4.707 4.170 -0.002 0.000 0.292 40 I C -1.606 174.508 176.117 -0.004 0.000 1.343 40 I CA -0.754 60.536 61.300 -0.015 0.000 1.038 40 I CB 1.275 39.265 38.000 -0.016 0.000 1.311 40 I HN 0.699 nan 8.210 nan 0.000 0.426 41 I N 6.186 126.760 120.570 0.007 0.000 2.530 41 I HA 0.641 4.810 4.170 -0.002 0.000 0.297 41 I C -1.118 175.023 176.117 0.039 0.000 1.011 41 I CA 0.077 61.401 61.300 0.041 0.000 1.107 41 I CB 2.085 40.119 38.000 0.057 0.000 1.285 41 I HN 0.631 nan 8.210 nan 0.000 0.436 42 T N 5.933 120.517 114.554 0.051 0.000 2.900 42 T HA 0.445 4.794 4.350 -0.002 0.000 0.295 42 T C -1.186 173.531 174.700 0.028 0.000 1.044 42 T CA -0.578 61.536 62.100 0.023 0.000 0.995 42 T CB 1.737 70.597 68.868 -0.013 0.000 1.072 42 T HN 0.686 nan 8.240 nan 0.000 0.473 43 Q N 1.270 121.092 119.800 0.037 0.000 2.340 43 Q HA 0.612 4.951 4.340 -0.002 0.000 0.276 43 Q C -1.851 174.167 176.000 0.029 0.000 1.048 43 Q CA -0.923 54.902 55.803 0.038 0.000 0.832 43 Q CB 2.051 30.882 28.738 0.156 0.000 1.373 43 Q HN 0.539 nan 8.270 nan 0.000 0.409 44 K N 2.551 122.944 120.400 -0.012 0.000 2.426 44 K HA 0.413 4.731 4.320 -0.002 0.000 0.254 44 K C -1.488 175.094 176.600 -0.030 0.000 0.936 44 K CA -0.556 55.722 56.287 -0.015 0.000 0.801 44 K CB 1.706 34.186 32.500 -0.033 0.000 1.139 44 K HN 0.480 nan 8.250 nan 0.000 0.424 45 K N 3.117 123.471 120.400 -0.077 0.000 2.098 45 K HA 0.211 4.530 4.320 -0.002 0.000 0.244 45 K C 0.620 177.112 176.600 -0.180 0.000 1.014 45 K CA -0.584 55.598 56.287 -0.175 0.000 0.917 45 K CB 0.315 32.606 32.500 -0.348 0.000 1.072 45 K HN 0.586 nan 8.250 nan 0.000 0.477 46 F N 0.274 120.205 119.950 -0.032 0.000 2.451 46 F HA -0.009 4.518 4.527 -0.001 0.000 0.299 46 F C 0.887 176.662 175.800 -0.042 0.000 1.101 46 F CA 0.547 58.526 58.000 -0.034 0.000 1.436 46 F CB -0.358 38.625 39.000 -0.029 0.000 1.074 46 F HN 0.560 nan 8.300 nan 0.000 0.553 47 D N -1.172 118.996 120.400 -0.388 0.000 2.363 47 D HA 0.284 4.923 4.640 -0.002 0.000 0.214 47 D C 1.807 178.013 176.300 -0.157 0.000 1.093 47 D CA 0.302 54.187 54.000 -0.192 0.000 0.837 47 D CB 0.061 40.663 40.800 -0.330 0.000 0.948 47 D HN 0.421 nan 8.370 nan 0.000 0.507 48 G N 0.274 108.988 108.800 -0.142 0.000 2.194 48 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.236 48 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.236 48 G C 0.126 174.966 174.900 -0.100 0.000 0.987 48 G CA -0.178 44.867 45.100 -0.092 0.000 0.635 48 G HN 0.396 nan 8.290 nan 0.000 0.520 49 K N 1.257 121.538 120.400 -0.198 0.000 2.412 49 K HA 0.355 4.674 4.320 -0.002 0.000 0.284 49 K C 0.237 176.884 176.600 0.078 0.000 1.046 49 K CA 0.385 56.555 56.287 -0.194 0.000 0.999 49 K CB 0.506 32.577 32.500 -0.715 0.000 0.941 49 K HN 0.186 nan 8.250 nan 0.000 0.474 50 K N 3.224 123.770 120.400 0.243 0.000 2.274 50 K HA 0.309 4.628 4.320 -0.002 0.000 0.262 50 K C -0.944 175.775 176.600 0.199 0.000 0.961 50 K CA -0.898 55.500 56.287 0.186 0.000 0.833 50 K CB 1.192 33.743 32.500 0.085 0.000 1.102 50 K HN 0.244 nan 8.250 nan 0.000 0.436 51 L N 1.871 123.165 121.223 0.118 0.000 2.330 51 L HA 0.492 4.831 4.340 -0.002 0.000 0.271 51 L C -1.065 175.790 176.870 -0.025 0.000 1.013 51 L CA -0.091 54.732 54.840 -0.028 0.000 0.816 51 L CB 1.761 43.815 42.059 -0.008 0.000 1.287 51 L HN 0.735 nan 8.230 nan 0.000 0.435 52 E N 3.292 123.452 120.200 -0.067 0.000 2.291 52 E HA 0.388 4.737 4.350 -0.002 0.000 0.276 52 E C -1.788 174.781 176.600 -0.052 0.000 0.896 52 E CA -0.732 55.644 56.400 -0.041 0.000 0.774 52 E CB 1.479 31.155 29.700 -0.039 0.000 1.227 52 E HN 0.623 nan 8.360 nan 0.000 0.413 53 K N 5.177 125.558 120.400 -0.032 0.000 2.426 53 K HA 0.338 4.657 4.320 -0.002 0.000 0.254 53 K C -1.260 175.324 176.600 -0.027 0.000 0.936 53 K CA -0.799 55.466 56.287 -0.036 0.000 0.801 53 K CB 0.936 33.418 32.500 -0.031 0.000 1.139 53 K HN 0.411 nan 8.250 nan 0.000 0.424 54 L N 4.070 125.275 121.223 -0.030 0.000 2.287 54 L HA 0.357 4.696 4.340 -0.002 0.000 0.280 54 L C 0.074 176.929 176.870 -0.025 0.000 1.055 54 L CA -0.011 54.813 54.840 -0.026 0.000 0.863 54 L CB 0.302 42.345 42.059 -0.026 0.000 1.245 54 L HN 0.761 nan 8.230 nan 0.000 0.432 55 T N 0.710 115.250 114.554 -0.023 0.000 2.883 55 T HA 0.297 4.646 4.350 -0.002 0.000 0.301 55 T C -0.992 173.694 174.700 -0.022 0.000 1.158 55 T CA -0.595 61.492 62.100 -0.022 0.000 1.007 55 T CB 2.013 70.867 68.868 -0.023 0.000 1.186 55 T HN 0.458 nan 8.240 nan 0.000 0.499 56 D N 1.919 122.307 120.400 -0.021 0.000 2.425 56 D HA 0.282 4.921 4.640 -0.002 0.000 0.247 56 D C -0.282 176.004 176.300 -0.024 0.000 1.147 56 D CA 0.284 54.271 54.000 -0.021 0.000 0.879 56 D CB 0.341 41.130 40.800 -0.017 0.000 1.179 56 D HN 0.409 nan 8.370 nan 0.000 0.456 57 L N 6.186 127.390 121.223 -0.030 0.000 2.581 57 L HA 0.257 4.595 4.340 -0.002 0.000 0.241 57 L C -1.709 175.137 176.870 -0.040 0.000 1.265 57 L CA -1.530 53.286 54.840 -0.039 0.000 0.954 57 L CB 1.484 43.509 42.059 -0.057 0.000 1.269 57 L HN 0.331 nan 8.230 nan 0.000 0.475 58 P HA -0.139 nan 4.420 nan 0.000 0.215 58 P C 0.638 177.940 177.300 0.003 0.000 1.157 58 P CA 1.345 64.440 63.100 -0.009 0.000 0.874 58 P CB 0.153 31.853 31.700 -0.001 0.000 0.790 59 T N -5.932 108.629 114.554 0.012 0.000 2.907 59 T HA 0.338 4.687 4.350 -0.002 0.000 0.290 59 T C 0.573 175.301 174.700 0.046 0.000 1.066 59 T CA -0.575 61.564 62.100 0.064 0.000 1.012 59 T CB 0.670 69.584 68.868 0.078 0.000 1.184 59 T HN -0.071 nan 8.240 nan 0.000 0.522 60 H N -0.357 118.713 119.070 0.001 0.000 2.457 60 H HA 0.130 4.685 4.556 -0.002 0.000 0.294 60 H C 2.196 177.523 175.328 -0.002 0.000 1.064 60 H CA 1.509 57.558 56.048 0.003 0.000 1.330 60 H CB 0.089 29.855 29.762 0.007 0.000 1.395 60 H HN 0.629 nan 8.280 nan 0.000 0.541 61 K N 0.634 121.104 120.400 0.117 0.000 2.032 61 K HA -0.177 4.142 4.320 -0.002 0.000 0.209 61 K C 1.168 177.782 176.600 0.023 0.000 1.048 61 K CA 1.838 58.159 56.287 0.056 0.000 0.927 61 K CB 0.061 32.586 32.500 0.040 0.000 0.712 61 K HN 0.292 nan 8.250 nan 0.000 0.441 62 D N 0.485 120.893 120.400 0.013 0.000 2.084 62 D HA -0.168 4.470 4.640 -0.002 0.000 0.194 62 D C 1.907 178.193 176.300 -0.024 0.000 0.990 62 D CA 1.461 55.456 54.000 -0.009 0.000 0.826 62 D CB -0.347 40.445 40.800 -0.013 0.000 0.971 62 D HN 0.359 nan 8.370 nan 0.000 0.453 63 A N 1.203 124.003 122.820 -0.033 0.000 1.917 63 A HA -0.202 4.117 4.320 -0.002 0.000 0.219 63 A C 2.206 179.760 177.584 -0.050 0.000 1.182 63 A CA 1.362 53.371 52.037 -0.046 0.000 0.633 63 A CB -0.790 18.163 19.000 -0.079 0.000 0.819 63 A HN 0.247 nan 8.150 nan 0.000 0.448 64 L N -0.198 121.006 121.223 -0.032 0.000 2.141 64 L HA -0.072 4.267 4.340 -0.002 0.000 0.209 64 L C 2.141 178.961 176.870 -0.083 0.000 1.094 64 L CA 2.461 57.265 54.840 -0.061 0.000 0.763 64 L CB -0.593 41.457 42.059 -0.015 0.000 0.908 64 L HN 0.592 nan 8.230 nan 0.000 0.437 65 E N -0.812 119.357 120.200 -0.053 0.000 2.072 65 E HA -0.210 4.139 4.350 -0.002 0.000 0.191 65 E C 1.820 178.379 176.600 -0.068 0.000 0.985 65 E CA 0.986 57.355 56.400 -0.052 0.000 0.801 65 E CB 0.092 29.774 29.700 -0.031 0.000 0.750 65 E HN 0.454 nan 8.360 nan 0.000 0.452 66 E N 0.118 120.278 120.200 -0.067 0.000 2.204 66 E HA -0.120 4.229 4.350 -0.002 0.000 0.194 66 E C 2.130 178.665 176.600 -0.109 0.000 0.989 66 E CA 0.465 56.826 56.400 -0.066 0.000 0.824 66 E CB 0.045 29.719 29.700 -0.044 0.000 0.756 66 E HN 0.191 nan 8.360 nan 0.000 0.477 67 V N 0.651 120.449 119.914 -0.192 0.000 2.358 67 V HA -0.199 3.920 4.120 -0.002 0.000 0.246 67 V C 2.503 178.412 176.094 -0.307 0.000 1.047 67 V CA 1.168 63.218 62.300 -0.417 0.000 1.035 67 V CB -0.438 30.999 31.823 -0.643 0.000 0.658 67 V HN 0.070 nan 8.190 nan 0.000 0.452 68 V N -0.095 119.703 119.914 -0.193 0.000 2.343 68 V HA -0.279 3.840 4.120 -0.002 0.000 0.247 68 V C 2.414 178.460 176.094 -0.080 0.000 1.051 68 V CA 2.025 64.251 62.300 -0.122 0.000 1.036 68 V CB -0.770 31.004 31.823 -0.082 0.000 0.654 68 V HN 0.540 nan 8.190 nan 0.000 0.451 69 K N 0.533 120.891 120.400 -0.069 0.000 2.002 69 K HA -0.106 4.212 4.320 -0.002 0.000 0.209 69 K C 2.361 178.946 176.600 -0.026 0.000 1.048 69 K CA 1.500 57.764 56.287 -0.039 0.000 0.930 69 K CB -0.519 31.960 32.500 -0.035 0.000 0.714 69 K HN 0.444 nan 8.250 nan 0.000 0.438 70 A N 1.417 124.218 122.820 -0.033 0.000 1.978 70 A HA -0.143 4.176 4.320 -0.002 0.000 0.220 70 A C 2.067 179.676 177.584 0.041 0.000 1.170 70 A CA 1.351 53.398 52.037 0.017 0.000 0.636 70 A CB -0.589 18.443 19.000 0.052 0.000 0.810 70 A HN 0.189 nan 8.150 nan 0.000 0.448 71 L N -0.512 120.707 121.223 -0.006 0.000 2.313 71 L HA -0.045 4.294 4.340 -0.002 0.000 0.214 71 L C 2.123 179.008 176.870 0.025 0.000 1.119 71 L CA 1.464 56.316 54.840 0.021 0.000 0.809 71 L CB -0.163 41.881 42.059 -0.025 0.000 0.933 71 L HN 0.607 nan 8.230 nan 0.000 0.449 72 T N -4.974 109.586 114.554 0.011 0.000 3.176 72 T HA 0.060 4.409 4.350 -0.002 0.000 0.263 72 T C 0.507 175.224 174.700 0.027 0.000 1.021 72 T CA -0.561 61.549 62.100 0.016 0.000 0.905 72 T CB -0.240 68.629 68.868 0.003 0.000 1.057 72 T HN 0.036 nan 8.240 nan 0.000 0.558 73 D N 1.896 122.322 120.400 0.043 0.000 2.472 73 D HA -0.061 4.578 4.640 -0.002 0.000 0.237 73 D C 0.646 176.987 176.300 0.068 0.000 1.141 73 D CA 0.198 54.233 54.000 0.059 0.000 0.875 73 D CB 0.866 41.724 40.800 0.097 0.000 1.192 73 D HN 0.105 nan 8.370 nan 0.000 0.450 74 D N 2.512 122.949 120.400 0.062 0.000 2.106 74 D HA -0.218 4.421 4.640 -0.002 0.000 0.191 74 D C 1.387 177.728 176.300 0.068 0.000 0.997 74 D CA 1.488 55.521 54.000 0.056 0.000 0.834 74 D CB 0.363 41.192 40.800 0.048 0.000 0.956 74 D HN 0.699 nan 8.370 nan 0.000 0.448 75 E N -1.706 118.571 120.200 0.129 0.000 2.206 75 E HA -0.022 4.327 4.350 -0.002 0.000 0.195 75 E C 1.403 178.033 176.600 0.050 0.000 0.935 75 E CA -0.027 56.439 56.400 0.111 0.000 0.875 75 E CB 0.024 29.849 29.700 0.209 0.000 0.841 75 E HN 0.075 nan 8.360 nan 0.000 0.477 76 F N 0.835 120.758 119.950 -0.045 0.000 2.732 76 F HA 0.351 4.876 4.527 -0.004 0.000 0.303 76 F C 1.086 176.855 175.800 -0.052 0.000 1.110 76 F CA 0.312 58.277 58.000 -0.059 0.000 1.355 76 F CB 0.521 39.495 39.000 -0.044 0.000 1.081 76 F HN 0.029 nan 8.300 nan 0.000 0.565 77 G N -0.349 108.505 108.800 0.089 0.000 2.606 77 G HA2 0.469 4.428 3.960 -0.002 0.000 0.262 77 G HA3 0.469 4.428 3.960 -0.002 0.000 0.262 77 G C 0.489 175.402 174.900 0.021 0.000 1.394 77 G CA 0.263 45.398 45.100 0.057 0.000 1.044 77 G HN 0.062 nan 8.290 nan 0.000 0.553 78 V N -2.786 117.157 119.914 0.049 0.000 3.363 78 V HA 0.368 4.487 4.120 -0.002 0.000 0.270 78 V C 0.376 176.512 176.094 0.071 0.000 1.667 78 V CA 0.045 62.392 62.300 0.078 0.000 1.034 78 V CB -1.117 30.775 31.823 0.116 0.000 0.857 78 V HN 0.696 nan 8.190 nan 0.000 0.410 79 I N -2.230 118.369 120.570 0.048 0.000 2.730 79 I HA 0.747 4.916 4.170 -0.002 0.000 0.298 79 I C 0.799 176.931 176.117 0.025 0.000 1.089 79 I CA -0.930 60.391 61.300 0.035 0.000 1.041 79 I CB 2.304 40.320 38.000 0.026 0.000 1.235 79 I HN -0.075 nan 8.210 nan 0.000 0.423 80 K N 2.108 122.520 120.400 0.021 0.000 2.167 80 K HA 0.046 4.364 4.320 -0.002 0.000 0.203 80 K C -0.497 176.109 176.600 0.010 0.000 1.052 80 K CA 1.575 57.871 56.287 0.016 0.000 0.956 80 K CB -0.022 32.486 32.500 0.014 0.000 0.735 80 K HN 0.970 nan 8.250 nan 0.000 0.451 81 D N -3.074 117.330 120.400 0.007 0.000 2.622 81 D HA 0.046 4.685 4.640 -0.002 0.000 0.255 81 D C 0.470 176.768 176.300 -0.003 0.000 1.246 81 D CA -0.618 53.383 54.000 0.001 0.000 0.795 81 D CB 0.118 40.919 40.800 0.001 0.000 1.369 81 D HN -0.105 nan 8.370 nan 0.000 0.425 82 M N 0.622 120.216 119.600 -0.009 0.000 2.192 82 M HA -0.109 4.370 4.480 -0.002 0.000 0.259 82 M C 1.683 177.978 176.300 -0.008 0.000 1.071 82 M CA 2.461 57.752 55.300 -0.014 0.000 1.082 82 M CB -0.513 32.077 32.600 -0.017 0.000 1.373 82 M HN 0.710 nan 8.290 nan 0.000 0.408 83 G N -0.096 108.702 108.800 -0.003 0.000 2.485 83 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.221 83 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.221 83 G C 1.151 176.052 174.900 0.001 0.000 1.115 83 G CA 0.950 46.050 45.100 -0.000 0.000 0.751 83 G HN 0.637 nan 8.290 nan 0.000 0.567 84 E N -0.389 119.812 120.200 0.002 0.000 2.478 84 E HA 0.059 4.407 4.350 -0.002 0.000 0.198 84 E C 0.340 176.942 176.600 0.003 0.000 1.046 84 E CA -0.176 56.227 56.400 0.005 0.000 0.870 84 E CB 0.045 29.751 29.700 0.009 0.000 0.818 84 E HN 0.435 nan 8.360 nan 0.000 0.527 85 I N 2.140 122.709 120.570 -0.002 0.000 2.278 85 I HA 0.013 4.182 4.170 -0.002 0.000 0.296 85 I C 0.920 177.035 176.117 -0.004 0.000 1.121 85 I CA -0.015 61.281 61.300 -0.006 0.000 1.267 85 I CB 0.400 38.390 38.000 -0.017 0.000 1.447 85 I HN 0.063 nan 8.210 nan 0.000 0.509 86 N N 4.521 123.220 118.700 -0.001 0.000 2.244 86 N HA 0.056 4.795 4.740 -0.002 0.000 0.183 86 N C 0.491 176.003 175.510 0.003 0.000 1.016 86 N CA 0.353 53.404 53.050 0.002 0.000 0.866 86 N CB 0.243 38.732 38.487 0.003 0.000 0.980 86 N HN 0.659 nan 8.380 nan 0.000 0.430 87 A N 0.013 122.831 122.820 -0.003 0.000 2.601 87 A HA 0.560 4.879 4.320 -0.002 0.000 0.291 87 A C -1.609 175.960 177.584 -0.024 0.000 1.075 87 A CA -0.522 51.514 52.037 -0.003 0.000 0.671 87 A CB 1.344 20.347 19.000 0.005 0.000 1.277 87 A HN -0.134 nan 8.150 nan 0.000 0.417 88 V N 0.604 120.499 119.914 -0.032 0.000 2.487 88 V HA 0.696 4.815 4.120 -0.002 0.000 0.298 88 V C 0.600 176.627 176.094 -0.112 0.000 1.028 88 V CA 0.039 62.279 62.300 -0.100 0.000 0.860 88 V CB 1.826 33.571 31.823 -0.130 0.000 0.991 88 V HN 1.445 nan 8.190 nan 0.000 0.427 89 G N 2.940 111.644 108.800 -0.159 0.000 2.370 89 G HA2 0.558 4.517 3.960 -0.002 0.000 0.317 89 G HA3 0.558 4.517 3.960 -0.002 0.000 0.317 89 G C -0.643 174.134 174.900 -0.206 0.000 1.162 89 G CA -0.304 44.726 45.100 -0.118 0.000 0.922 89 G HN 0.672 nan 8.290 nan 0.000 0.454 90 H N 1.498 120.504 119.070 -0.107 0.000 2.472 90 H HA 0.360 4.915 4.556 -0.002 0.000 0.338 90 H C -0.204 175.039 175.328 -0.141 0.000 1.133 90 H CA -0.467 55.509 56.048 -0.121 0.000 1.216 90 H CB 2.412 32.074 29.762 -0.167 0.000 1.497 90 H HN 0.415 nan 8.280 nan 0.000 0.500 91 R N 2.347 122.866 120.500 0.032 0.000 2.368 91 R HA 0.426 4.765 4.340 -0.002 0.000 0.302 91 R C -1.561 174.726 176.300 -0.023 0.000 1.002 91 R CA -0.561 55.529 56.100 -0.018 0.000 0.929 91 R CB 0.571 30.880 30.300 0.014 0.000 1.073 91 R HN 0.334 nan 8.270 nan 0.000 0.464 92 V N 5.078 124.953 119.914 -0.065 0.000 2.668 92 V HA 0.138 4.256 4.120 -0.002 0.000 0.304 92 V C 0.971 177.177 176.094 0.187 0.000 1.071 92 V CA -0.698 61.623 62.300 0.035 0.000 0.894 92 V CB 1.893 33.702 31.823 -0.024 0.000 1.008 92 V HN 0.681 nan 8.190 nan 0.000 0.425 93 V N 2.143 122.162 119.914 0.175 0.000 2.283 93 V HA -0.039 4.080 4.120 -0.002 0.000 0.243 93 V C 0.745 177.026 176.094 0.312 0.000 1.039 93 V CA 1.545 63.938 62.300 0.155 0.000 1.016 93 V CB -0.319 31.433 31.823 -0.117 0.000 0.650 93 V HN 0.840 nan 8.190 nan 0.000 0.449 94 H N -1.043 118.169 119.070 0.236 0.000 2.529 94 H HA 0.542 5.097 4.556 -0.002 0.000 0.348 94 H C 0.533 175.897 175.328 0.061 0.000 1.079 94 H CA 0.211 56.349 56.048 0.151 0.000 1.198 94 H CB 1.881 31.668 29.762 0.042 0.000 1.521 94 H HN 0.131 nan 8.280 nan 0.000 0.514 95 G N 1.702 110.507 108.800 0.009 0.000 3.079 95 G HA2 0.397 4.356 3.960 -0.002 0.000 0.233 95 G HA3 0.397 4.356 3.960 -0.002 0.000 0.233 95 G C 0.535 175.311 174.900 -0.207 0.000 1.062 95 G CA 0.267 45.084 45.100 -0.472 0.000 0.809 95 G HN 1.002 nan 8.290 nan 0.000 0.535 96 G N 0.283 109.024 108.800 -0.098 0.000 2.757 96 G HA2 -0.210 3.748 3.960 -0.002 0.000 0.638 96 G HA3 -0.210 3.748 3.960 -0.002 0.000 0.638 96 G C 0.220 175.038 174.900 -0.136 0.000 1.344 96 G CA 0.117 45.112 45.100 -0.174 0.000 0.855 96 G HN 0.216 nan 8.290 nan 0.000 0.537 97 E N -0.062 120.166 120.200 0.046 0.000 2.502 97 E HA 0.033 4.382 4.350 -0.002 0.000 0.194 97 E C 2.223 178.817 176.600 -0.009 0.000 1.062 97 E CA 0.955 57.444 56.400 0.149 0.000 0.867 97 E CB -0.170 29.688 29.700 0.263 0.000 0.888 97 E HN 0.549 nan 8.360 nan 0.000 0.510 98 K N -0.609 119.753 120.400 -0.063 0.000 2.426 98 K HA 0.051 4.370 4.320 -0.002 0.000 0.193 98 K C -0.338 175.954 176.600 -0.513 0.000 1.028 98 K CA 0.211 56.369 56.287 -0.215 0.000 1.047 98 K CB 0.437 32.872 32.500 -0.109 0.000 0.821 98 K HN -0.071 nan 8.250 nan 0.000 0.513 99 F N 1.650 121.487 119.950 -0.188 0.000 3.228 99 F HA 0.101 4.627 4.527 -0.002 0.000 0.385 99 F C -0.263 175.301 175.800 -0.393 0.000 1.247 99 F CA -0.824 57.007 58.000 -0.281 0.000 1.211 99 F CB 1.999 40.733 39.000 -0.443 0.000 1.719 99 F HN 0.021 nan 8.300 nan 0.000 0.630 100 T N -1.771 112.765 114.554 -0.029 0.000 3.331 100 T HA 0.408 4.757 4.350 -0.002 0.000 0.282 100 T C -0.097 174.678 174.700 0.125 0.000 1.010 100 T CA -0.265 61.841 62.100 0.010 0.000 0.928 100 T CB 0.364 69.247 68.868 0.024 0.000 1.154 100 T HN 0.525 nan 8.240 nan 0.000 0.516 101 T N 0.016 114.716 114.554 0.244 0.000 3.159 101 T HA 0.448 4.797 4.350 -0.002 0.000 0.343 101 T C -0.716 174.221 174.700 0.395 0.000 1.364 101 T CA -0.373 61.891 62.100 0.274 0.000 1.102 101 T CB 1.470 70.438 68.868 0.166 0.000 1.263 101 T HN 0.187 nan 8.240 nan 0.000 0.477 102 S N 2.143 118.021 115.700 0.297 0.000 2.571 102 S HA 0.497 4.965 4.470 -0.002 0.000 0.298 102 S C 0.350 175.080 174.600 0.216 0.000 1.280 102 S CA 0.344 58.669 58.200 0.208 0.000 1.052 102 S CB 0.015 63.279 63.200 0.106 0.000 0.799 102 S HN 1.318 nan 8.310 nan 0.000 0.501 103 A N 2.208 125.135 122.820 0.178 0.000 2.608 103 A HA 0.587 4.906 4.320 -0.002 0.000 0.292 103 A C -0.832 176.829 177.584 0.128 0.000 1.066 103 A CA -0.813 51.335 52.037 0.185 0.000 0.676 103 A CB 0.718 19.902 19.000 0.307 0.000 1.277 103 A HN 0.727 nan 8.150 nan 0.000 0.413 104 L N 1.199 122.494 121.223 0.119 0.000 2.485 104 L HA 0.261 4.600 4.340 -0.002 0.000 0.275 104 L C -0.295 176.649 176.870 0.123 0.000 1.207 104 L CA -0.224 54.682 54.840 0.111 0.000 0.855 104 L CB 0.393 42.505 42.059 0.088 0.000 1.114 104 L HN 0.797 nan 8.230 nan 0.000 0.485 105 Y N 4.257 124.558 120.300 0.001 0.000 2.377 105 Y HA 0.293 4.842 4.550 -0.002 0.000 0.330 105 Y C -0.152 175.740 175.900 -0.013 0.000 1.108 105 Y CA -0.317 57.767 58.100 -0.027 0.000 1.308 105 Y CB 0.505 38.942 38.460 -0.039 0.000 1.216 105 Y HN 0.729 nan 8.280 nan 0.000 0.518 106 D N 1.380 121.370 120.400 -0.682 0.000 2.665 106 D HA 0.152 4.791 4.640 -0.002 0.000 0.287 106 D C 0.076 176.023 176.300 -0.588 0.000 1.266 106 D CA -0.654 53.044 54.000 -0.503 0.000 0.830 106 D CB 0.550 41.236 40.800 -0.190 0.000 1.356 106 D HN 0.463 nan 8.370 nan 0.000 0.437 107 E N -0.474 119.527 120.200 -0.331 0.000 2.209 107 E HA -0.052 4.296 4.350 -0.002 0.000 0.196 107 E C 1.820 178.322 176.600 -0.162 0.000 0.993 107 E CA 1.335 57.597 56.400 -0.230 0.000 0.819 107 E CB -0.236 29.390 29.700 -0.123 0.000 0.745 107 E HN 0.573 nan 8.360 nan 0.000 0.477 108 G N 0.496 109.227 108.800 -0.114 0.000 2.394 108 G HA2 -0.196 3.762 3.960 -0.002 0.000 0.214 108 G HA3 -0.196 3.762 3.960 -0.002 0.000 0.214 108 G C 1.696 176.565 174.900 -0.052 0.000 1.176 108 G CA 0.520 45.620 45.100 -0.000 0.000 0.786 108 G HN 0.127 nan 8.290 nan 0.000 0.533 109 V N 0.866 120.639 119.914 -0.235 0.000 2.407 109 V HA -0.177 3.942 4.120 -0.002 0.000 0.248 109 V C 2.558 178.504 176.094 -0.247 0.000 1.055 109 V CA 2.175 64.164 62.300 -0.519 0.000 1.049 109 V CB -0.395 31.186 31.823 -0.402 0.000 0.662 109 V HN 0.548 nan 8.190 nan 0.000 0.455 110 E N 0.419 120.504 120.200 -0.192 0.000 2.110 110 E HA -0.278 4.071 4.350 -0.002 0.000 0.193 110 E C 2.346 178.912 176.600 -0.056 0.000 0.988 110 E CA 1.439 57.821 56.400 -0.029 0.000 0.804 110 E CB -0.069 29.597 29.700 -0.057 0.000 0.745 110 E HN 0.576 nan 8.360 nan 0.000 0.458 111 K N 0.183 120.536 120.400 -0.078 0.000 2.026 111 K HA -0.145 4.173 4.320 -0.002 0.000 0.208 111 K C 2.089 178.656 176.600 -0.056 0.000 1.048 111 K CA 1.154 57.402 56.287 -0.065 0.000 0.929 111 K CB -0.200 32.282 32.500 -0.031 0.000 0.713 111 K HN 0.132 nan 8.250 nan 0.000 0.439 112 A N 1.469 124.280 122.820 -0.015 0.000 1.908 112 A HA -0.155 4.164 4.320 -0.002 0.000 0.218 112 A C 2.102 179.683 177.584 -0.006 0.000 1.181 112 A CA 1.600 53.655 52.037 0.030 0.000 0.627 112 A CB -0.574 18.506 19.000 0.134 0.000 0.818 112 A HN 0.365 nan 8.150 nan 0.000 0.445 113 I N -0.545 120.028 120.570 0.005 0.000 2.252 113 I HA -0.233 3.935 4.170 -0.002 0.000 0.245 113 I C 2.294 178.431 176.117 0.033 0.000 1.102 113 I CA 1.247 62.615 61.300 0.112 0.000 1.385 113 I CB -0.259 37.851 38.000 0.183 0.000 1.064 113 I HN 0.184 nan 8.210 nan 0.000 0.414 114 K N 0.593 120.858 120.400 -0.225 0.000 2.147 114 K HA -0.175 4.144 4.320 -0.002 0.000 0.205 114 K C 1.389 177.600 176.600 -0.649 0.000 1.049 114 K CA 1.354 57.169 56.287 -0.787 0.000 0.936 114 K CB -0.354 31.836 32.500 -0.517 0.000 0.722 114 K HN 0.337 nan 8.250 nan 0.000 0.446 115 D N -0.080 120.166 120.400 -0.258 0.000 2.289 115 D HA -0.043 4.595 4.640 -0.002 0.000 0.207 115 D C 1.299 177.556 176.300 -0.072 0.000 0.966 115 D CA 0.536 54.449 54.000 -0.145 0.000 0.868 115 D CB -0.130 40.623 40.800 -0.079 0.000 0.943 115 D HN 0.098 nan 8.370 nan 0.000 0.514 116 C N 0.832 120.114 119.300 -0.030 0.000 2.613 116 C HA 0.119 4.578 4.460 -0.002 0.000 0.273 116 C C 1.947 176.995 174.990 0.097 0.000 1.304 116 C CA -0.667 58.312 59.018 -0.066 0.000 1.702 116 C CB -1.697 25.958 27.740 -0.141 0.000 1.792 116 C HN 0.163 nan 8.230 nan 0.000 0.588 117 F N 2.718 122.623 119.950 -0.074 0.000 2.120 117 F HA -0.187 4.339 4.527 -0.002 0.000 0.300 117 F C 2.420 178.185 175.800 -0.058 0.000 1.095 117 F CA 2.013 59.984 58.000 -0.048 0.000 1.249 117 F CB -0.918 38.063 39.000 -0.032 0.000 0.995 117 F HN 0.498 nan 8.300 nan 0.000 0.480 118 E N -0.276 120.002 120.200 0.130 0.000 2.418 118 E HA -0.129 4.219 4.350 -0.002 0.000 0.197 118 E C 1.690 178.280 176.600 -0.016 0.000 1.026 118 E CA 0.857 57.286 56.400 0.048 0.000 0.862 118 E CB -0.518 29.207 29.700 0.042 0.000 0.799 118 E HN 0.424 nan 8.360 nan 0.000 0.518 119 L N 0.047 121.209 121.223 -0.102 0.000 2.585 119 L HA 0.322 4.660 4.340 -0.002 0.000 0.226 119 L C 1.007 177.848 176.870 -0.049 0.000 1.113 119 L CA 0.250 54.960 54.840 -0.217 0.000 0.876 119 L CB 0.509 42.145 42.059 -0.705 0.000 1.072 119 L HN 0.172 nan 8.230 nan 0.000 0.468 120 A N -0.311 122.497 122.820 -0.020 0.000 3.455 120 A HA 0.333 4.652 4.320 -0.002 0.000 0.225 120 A C -1.875 175.684 177.584 -0.041 0.000 1.052 120 A CA -0.458 51.577 52.037 -0.004 0.000 1.005 120 A CB -0.062 18.960 19.000 0.037 0.000 1.318 120 A HN -0.102 nan 8.150 nan 0.000 0.639 121 P HA -0.199 nan 4.420 nan 0.000 0.217 121 P C 1.294 178.486 177.300 -0.181 0.000 1.148 121 P CA 1.097 64.131 63.100 -0.110 0.000 0.828 121 P CB 0.152 31.820 31.700 -0.053 0.000 0.783 122 L N -2.370 118.737 121.223 -0.193 0.000 2.341 122 L HA -0.036 4.303 4.340 -0.002 0.000 0.214 122 L C 2.329 178.838 176.870 -0.602 0.000 1.115 122 L CA 1.094 55.697 54.840 -0.395 0.000 0.820 122 L CB -0.749 41.019 42.059 -0.485 0.000 0.944 122 L HN 0.088 nan 8.230 nan 0.000 0.452 123 H N -2.266 116.709 119.070 -0.158 0.000 2.317 123 H HA 0.113 4.668 4.556 -0.002 0.000 0.291 123 H C 1.867 177.085 175.328 -0.182 0.000 0.999 123 H CA 0.242 56.205 56.048 -0.142 0.000 1.336 123 H CB -0.216 29.473 29.762 -0.122 0.000 1.485 123 H HN -0.037 nan 8.280 nan 0.000 0.597 124 N N 1.237 119.900 118.700 -0.061 0.000 2.069 124 N HA -0.140 4.599 4.740 -0.002 0.000 0.196 124 N C -1.158 174.059 175.510 -0.489 0.000 1.024 124 N CA 2.075 55.045 53.050 -0.133 0.000 0.869 124 N CB -1.148 37.344 38.487 0.009 0.000 1.035 124 N HN 0.266 nan 8.380 nan 0.000 0.434 125 P HA -0.094 nan 4.420 nan 0.000 0.214 125 P C -1.360 175.689 177.300 -0.419 0.000 1.163 125 P CA 2.311 64.757 63.100 -1.089 0.000 0.889 125 P CB -0.829 30.357 31.700 -0.857 0.000 0.790 126 P HA -0.106 nan 4.420 nan 0.000 0.218 126 P C 1.132 178.331 177.300 -0.167 0.000 1.149 126 P CA 1.350 64.327 63.100 -0.206 0.000 0.817 126 P CB -0.512 31.118 31.700 -0.117 0.000 0.785 127 N N -0.909 117.731 118.700 -0.101 0.000 2.166 127 N HA -0.136 4.603 4.740 -0.002 0.000 0.186 127 N C 1.591 177.054 175.510 -0.078 0.000 1.019 127 N CA 1.089 54.115 53.050 -0.040 0.000 0.856 127 N CB -0.866 37.628 38.487 0.011 0.000 0.993 127 N HN 0.127 nan 8.380 nan 0.000 0.426 128 M N 0.674 120.242 119.600 -0.054 0.000 2.175 128 M HA 0.051 4.530 4.480 -0.002 0.000 0.264 128 M C 1.784 178.021 176.300 -0.105 0.000 1.063 128 M CA 1.271 56.563 55.300 -0.014 0.000 1.119 128 M CB -0.253 32.482 32.600 0.226 0.000 1.377 128 M HN 0.035 nan 8.290 nan 0.000 0.415 129 M N -0.987 118.506 119.600 -0.180 0.000 2.202 129 M HA -0.076 4.402 4.480 -0.002 0.000 0.262 129 M C 2.110 178.262 176.300 -0.246 0.000 1.063 129 M CA 1.533 56.657 55.300 -0.294 0.000 1.097 129 M CB -1.203 31.005 32.600 -0.654 0.000 1.382 129 M HN 0.517 nan 8.290 nan 0.000 0.413 130 G N 1.074 109.769 108.800 -0.175 0.000 2.404 130 G HA2 -0.119 3.840 3.960 -0.002 0.000 0.214 130 G HA3 -0.119 3.840 3.960 -0.002 0.000 0.214 130 G C 1.470 176.351 174.900 -0.032 0.000 1.189 130 G CA 0.464 45.571 45.100 0.012 0.000 0.789 130 G HN 0.412 nan 8.290 nan 0.000 0.533 131 I N 1.213 121.567 120.570 -0.360 0.000 2.248 131 I HA -0.209 3.960 4.170 -0.002 0.000 0.248 131 I C 2.970 178.886 176.117 -0.334 0.000 1.107 131 I CA 1.096 61.961 61.300 -0.725 0.000 1.373 131 I CB -0.200 37.297 38.000 -0.838 0.000 1.055 131 I HN 0.099 nan 8.210 nan 0.000 0.418 132 S N 0.643 116.234 115.700 -0.183 0.000 2.345 132 S HA -0.096 4.372 4.470 -0.002 0.000 0.220 132 S C 2.322 176.901 174.600 -0.036 0.000 1.031 132 S CA 1.248 59.398 58.200 -0.084 0.000 0.996 132 S CB -0.345 62.824 63.200 -0.052 0.000 0.882 132 S HN 0.542 nan 8.310 nan 0.000 0.445 133 A N 0.220 123.034 122.820 -0.010 0.000 1.940 133 A HA -0.205 4.114 4.320 -0.002 0.000 0.219 133 A C 2.412 180.010 177.584 0.024 0.000 1.176 133 A CA 1.714 53.770 52.037 0.031 0.000 0.631 133 A CB -1.372 17.679 19.000 0.085 0.000 0.814 133 A HN 0.628 nan 8.150 nan 0.000 0.446 134 C N -0.765 118.554 119.300 0.032 0.000 2.425 134 C HA 0.132 4.591 4.460 -0.002 0.000 0.277 134 C C 3.070 178.070 174.990 0.016 0.000 1.280 134 C CA 1.100 60.147 59.018 0.048 0.000 1.744 134 C CB -1.282 26.559 27.740 0.170 0.000 1.989 134 C HN 0.661 nan 8.230 nan 0.000 0.491 135 A N -0.400 122.413 122.820 -0.012 0.000 2.119 135 A HA -0.040 4.279 4.320 -0.002 0.000 0.217 135 A C 1.980 179.573 177.584 0.015 0.000 1.153 135 A CA 1.311 53.352 52.037 0.006 0.000 0.692 135 A CB -0.447 18.560 19.000 0.012 0.000 0.799 135 A HN 0.799 nan 8.150 nan 0.000 0.458 136 E N -0.597 119.609 120.200 0.010 0.000 2.276 136 E HA 0.028 4.377 4.350 -0.002 0.000 0.193 136 E C 1.321 177.926 176.600 0.007 0.000 0.983 136 E CA 0.310 56.716 56.400 0.011 0.000 0.861 136 E CB 0.085 29.791 29.700 0.011 0.000 0.817 136 E HN 0.530 nan 8.360 nan 0.000 0.485 137 I N 0.711 121.284 120.570 0.005 0.000 2.810 137 I HA 0.020 4.189 4.170 -0.002 0.000 0.262 137 I C 1.575 177.690 176.117 -0.003 0.000 1.131 137 I CA 0.902 62.201 61.300 -0.003 0.000 1.453 137 I CB -0.262 37.731 38.000 -0.012 0.000 1.161 137 I HN 0.121 nan 8.210 nan 0.000 0.444 138 M N 0.051 119.652 119.600 0.002 0.000 2.944 138 M HA 0.425 4.904 4.480 -0.002 0.000 0.235 138 M C -2.268 174.042 176.300 0.016 0.000 1.188 138 M CA -1.424 53.878 55.300 0.005 0.000 0.688 138 M CB 0.810 33.409 32.600 -0.002 0.000 1.406 138 M HN -0.256 nan 8.290 nan 0.000 0.479 139 P HA -0.096 nan 4.420 nan 0.000 0.217 139 P C 1.580 178.899 177.300 0.031 0.000 1.148 139 P CA 1.928 65.044 63.100 0.027 0.000 0.828 139 P CB 0.076 31.789 31.700 0.022 0.000 0.783 140 G N -2.020 106.794 108.800 0.023 0.000 2.985 140 G HA2 -0.014 3.945 3.960 -0.002 0.000 0.209 140 G HA3 -0.014 3.945 3.960 -0.002 0.000 0.209 140 G C 0.219 175.134 174.900 0.026 0.000 1.165 140 G CA 0.172 45.287 45.100 0.024 0.000 0.776 140 G HN 0.209 nan 8.290 nan 0.000 0.541 141 T N 2.611 117.181 114.554 0.027 0.000 2.806 141 T HA 0.435 4.784 4.350 -0.002 0.000 0.290 141 T C -2.437 172.288 174.700 0.041 0.000 0.966 141 T CA -1.006 61.110 62.100 0.026 0.000 1.060 141 T CB 1.987 70.864 68.868 0.015 0.000 0.927 141 T HN -0.103 nan 8.240 nan 0.000 0.485 142 P HA 0.221 nan 4.420 nan 0.000 0.269 142 P C -0.635 176.703 177.300 0.063 0.000 1.209 142 P CA 0.003 63.138 63.100 0.057 0.000 0.776 142 P CB 0.395 32.122 31.700 0.044 0.000 0.876 143 M N 1.639 121.297 119.600 0.097 0.000 2.327 143 M HA 0.410 4.889 4.480 -0.002 0.000 0.298 143 M C -1.113 175.259 176.300 0.119 0.000 1.065 143 M CA -0.914 54.449 55.300 0.105 0.000 0.916 143 M CB 2.419 35.066 32.600 0.079 0.000 1.630 143 M HN -0.052 nan 8.290 nan 0.000 0.442 144 V N 3.768 123.731 119.914 0.082 0.000 2.555 144 V HA 0.555 4.674 4.120 -0.002 0.000 0.302 144 V C -0.689 175.415 176.094 0.016 0.000 1.038 144 V CA -0.708 61.627 62.300 0.058 0.000 0.887 144 V CB 2.397 34.240 31.823 0.034 0.000 0.991 144 V HN 0.637 nan 8.190 nan 0.000 0.434 145 I N 4.272 124.818 120.570 -0.040 0.000 2.412 145 I HA 0.506 4.675 4.170 -0.002 0.000 0.296 145 I C -0.178 175.735 176.117 -0.339 0.000 0.987 145 I CA -0.236 60.932 61.300 -0.219 0.000 1.180 145 I CB 1.943 39.741 38.000 -0.336 0.000 1.340 145 I HN 0.276 nan 8.210 nan 0.000 0.455 146 V N 6.543 126.236 119.914 -0.369 0.000 2.495 146 V HA 0.456 4.575 4.120 -0.002 0.000 0.298 146 V C -0.585 175.286 176.094 -0.372 0.000 1.031 146 V CA -0.663 61.482 62.300 -0.258 0.000 0.871 146 V CB 1.413 33.181 31.823 -0.091 0.000 0.988 146 V HN 0.337 nan 8.190 nan 0.000 0.432 147 F N 1.835 121.830 119.950 0.075 0.000 2.422 147 F HA 0.397 4.923 4.527 -0.002 0.000 0.333 147 F C 1.221 177.067 175.800 0.076 0.000 1.095 147 F CA -0.713 57.334 58.000 0.078 0.000 1.038 147 F CB 1.211 40.262 39.000 0.086 0.000 1.156 147 F HN 0.473 nan 8.300 nan 0.000 0.483 148 D N -0.196 120.378 120.400 0.290 0.000 2.310 148 D HA -0.111 4.528 4.640 -0.002 0.000 0.212 148 D C 2.038 178.456 176.300 0.196 0.000 0.965 148 D CA 1.475 55.615 54.000 0.233 0.000 0.879 148 D CB 0.018 40.984 40.800 0.278 0.000 0.921 148 D HN 0.628 nan 8.370 nan 0.000 0.510 149 T N -3.059 111.577 114.554 0.138 0.000 3.057 149 T HA 0.288 4.637 4.350 -0.002 0.000 0.254 149 T C 2.001 176.751 174.700 0.082 0.000 1.094 149 T CA 0.435 62.547 62.100 0.020 0.000 1.088 149 T CB 0.105 68.877 68.868 -0.159 0.000 0.934 149 T HN 0.020 nan 8.240 nan 0.000 0.497 150 A N 1.964 124.863 122.820 0.132 0.000 1.873 150 A HA -0.054 4.265 4.320 -0.002 0.000 0.218 150 A C 1.921 179.547 177.584 0.070 0.000 1.193 150 A CA 1.741 53.852 52.037 0.122 0.000 0.629 150 A CB -1.391 17.716 19.000 0.177 0.000 0.826 150 A HN 0.501 nan 8.150 nan 0.000 0.447 151 F N 0.673 120.528 119.950 -0.158 0.000 2.236 151 F HA -0.206 4.320 4.527 -0.002 0.000 0.302 151 F C 2.092 177.703 175.800 -0.315 0.000 1.073 151 F CA 1.961 59.802 58.000 -0.266 0.000 1.336 151 F CB -0.243 38.538 39.000 -0.366 0.000 1.040 151 F HN 0.446 nan 8.300 nan 0.000 0.507 152 H N -1.135 117.839 119.070 -0.160 0.000 2.539 152 H HA 0.117 4.672 4.556 -0.002 0.000 0.269 152 H C 1.851 177.039 175.328 -0.233 0.000 0.980 152 H CA 0.283 56.153 56.048 -0.296 0.000 1.152 152 H CB -0.118 29.516 29.762 -0.213 0.000 1.407 152 H HN 0.319 nan 8.280 nan 0.000 0.564 153 Q N 0.889 120.636 119.800 -0.089 0.000 2.368 153 Q HA -0.082 4.257 4.340 -0.002 0.000 0.210 153 Q C 1.671 177.600 176.000 -0.118 0.000 0.982 153 Q CA 1.438 57.187 55.803 -0.090 0.000 0.884 153 Q CB -0.274 28.438 28.738 -0.044 0.000 0.933 153 Q HN 0.590 nan 8.270 nan 0.000 0.460 154 T N -3.451 111.014 114.554 -0.147 0.000 3.169 154 T HA 0.199 4.548 4.350 -0.002 0.000 0.250 154 T C 0.956 175.581 174.700 -0.126 0.000 1.111 154 T CA -0.179 61.844 62.100 -0.130 0.000 1.010 154 T CB -0.056 68.719 68.868 -0.155 0.000 0.984 154 T HN 0.011 nan 8.240 nan 0.000 0.537 155 M N 3.532 123.059 119.600 -0.122 0.000 2.239 155 M HA 0.235 4.714 4.480 -0.002 0.000 0.348 155 M C -1.992 174.282 176.300 -0.043 0.000 1.239 155 M CA -1.736 53.495 55.300 -0.116 0.000 1.114 155 M CB 0.387 32.937 32.600 -0.083 0.000 1.641 155 M HN 0.033 nan 8.290 nan 0.000 0.453 156 P HA 0.155 nan 4.420 nan 0.000 0.272 156 P C -2.503 174.413 177.300 -0.640 0.000 1.230 156 P CA -1.232 61.623 63.100 -0.408 0.000 0.788 156 P CB -0.029 31.207 31.700 -0.774 0.000 0.949 157 P HA -0.147 nan 4.420 nan 0.000 0.216 157 P C 1.205 177.957 177.300 -0.912 0.000 1.150 157 P CA 1.607 64.029 63.100 -1.130 0.000 0.837 157 P CB -0.640 30.792 31.700 -0.448 0.000 0.786 158 Y N -2.776 117.251 120.300 -0.455 0.000 2.553 158 Y HA 0.490 5.038 4.550 -0.002 0.000 0.303 158 Y C 1.662 177.370 175.900 -0.320 0.000 1.194 158 Y CA 0.059 57.958 58.100 -0.335 0.000 1.305 158 Y CB -1.124 37.212 38.460 -0.207 0.000 1.045 158 Y HN -0.141 nan 8.280 nan 0.000 0.514 159 A N 0.041 122.483 122.820 -0.631 0.000 1.997 159 A HA 0.102 4.421 4.320 -0.002 0.000 0.198 159 A C 1.432 178.782 177.584 -0.389 0.000 1.449 159 A CA 0.323 52.105 52.037 -0.426 0.000 0.908 159 A CB -0.948 17.784 19.000 -0.447 0.000 0.984 159 A HN 0.555 nan 8.150 nan 0.000 0.487 160 Y N -1.547 118.512 120.300 -0.400 0.000 2.490 160 Y HA 0.501 5.049 4.550 -0.002 0.000 0.281 160 Y C 0.570 176.153 175.900 -0.528 0.000 1.174 160 Y CA -0.705 57.128 58.100 -0.444 0.000 1.295 160 Y CB -0.321 37.911 38.460 -0.379 0.000 1.062 160 Y HN -0.003 nan 8.280 nan 0.000 0.522 161 M N 1.150 120.397 119.600 -0.588 0.000 2.249 161 M HA 0.215 4.693 4.480 -0.002 0.000 0.351 161 M C -1.270 174.789 176.300 -0.402 0.000 1.180 161 M CA -0.717 54.286 55.300 -0.495 0.000 1.127 161 M CB 0.542 32.817 32.600 -0.541 0.000 1.546 161 M HN 0.159 nan 8.290 nan 0.000 0.461 162 Y N 0.021 120.222 120.300 -0.164 0.000 2.419 162 Y HA 0.500 5.048 4.550 -0.002 0.000 0.328 162 Y C 0.626 176.474 175.900 -0.087 0.000 1.162 162 Y CA -0.942 57.102 58.100 -0.093 0.000 1.174 162 Y CB 1.237 39.653 38.460 -0.073 0.000 1.228 162 Y HN 0.728 nan 8.280 nan 0.000 0.473 163 A N 4.584 127.485 122.820 0.134 0.000 3.056 163 A HA 0.521 4.840 4.320 -0.002 0.000 0.274 163 A C -0.622 177.003 177.584 0.068 0.000 1.661 163 A CA 0.053 52.131 52.037 0.069 0.000 1.363 163 A CB -1.309 17.722 19.000 0.053 0.000 1.139 163 A HN 0.702 nan 8.150 nan 0.000 0.598 164 L N 0.362 121.622 121.223 0.062 0.000 2.277 164 L HA 0.479 4.817 4.340 -0.002 0.000 0.254 164 L C -2.320 174.583 176.870 0.056 0.000 1.044 164 L CA -2.622 52.244 54.840 0.043 0.000 0.842 164 L CB 1.849 43.917 42.059 0.015 0.000 1.422 164 L HN 0.153 nan 8.230 nan 0.000 0.422 165 P HA -0.054 nan 4.420 nan 0.000 0.257 165 P C -0.024 177.351 177.300 0.125 0.000 1.189 165 P CA 0.256 63.411 63.100 0.092 0.000 0.780 165 P CB 0.070 31.814 31.700 0.073 0.000 0.772 166 Y N 4.421 124.755 120.300 0.057 0.000 2.181 166 Y HA -0.337 4.212 4.550 -0.002 0.000 0.284 166 Y C 2.065 178.036 175.900 0.119 0.000 1.179 166 Y CA 2.396 60.550 58.100 0.090 0.000 1.179 166 Y CB -0.260 38.240 38.460 0.067 0.000 0.973 166 Y HN 0.466 nan 8.280 nan 0.000 0.519 167 D N -0.456 120.103 120.400 0.265 0.000 2.263 167 D HA -0.221 4.417 4.640 -0.002 0.000 0.208 167 D C 1.902 178.235 176.300 0.055 0.000 0.971 167 D CA 1.259 55.358 54.000 0.164 0.000 0.867 167 D CB -0.673 40.187 40.800 0.100 0.000 0.929 167 D HN 0.488 nan 8.370 nan 0.000 0.492 168 L N -0.566 120.692 121.223 0.058 0.000 2.275 168 L HA -0.130 4.209 4.340 -0.002 0.000 0.215 168 L C 2.391 179.283 176.870 0.036 0.000 1.119 168 L CA 0.613 55.481 54.840 0.046 0.000 0.790 168 L CB -0.434 41.664 42.059 0.065 0.000 0.919 168 L HN 0.064 nan 8.230 nan 0.000 0.443 169 Y N 0.976 121.187 120.300 -0.148 0.000 2.286 169 Y HA -0.137 4.412 4.550 -0.002 0.000 0.293 169 Y C 2.195 178.030 175.900 -0.109 0.000 1.124 169 Y CA 1.305 59.291 58.100 -0.191 0.000 1.178 169 Y CB 0.015 38.206 38.460 -0.448 0.000 1.010 169 Y HN 0.223 nan 8.280 nan 0.000 0.536 170 E N -0.100 119.968 120.200 -0.220 0.000 2.190 170 E HA -0.050 4.299 4.350 -0.002 0.000 0.191 170 E C 1.960 178.440 176.600 -0.201 0.000 0.978 170 E CA 0.652 56.900 56.400 -0.252 0.000 0.839 170 E CB -0.009 29.668 29.700 -0.039 0.000 0.787 170 E HN 0.324 nan 8.360 nan 0.000 0.473 171 K N 0.470 120.747 120.400 -0.205 0.000 2.007 171 K HA -0.078 4.241 4.320 -0.002 0.000 0.206 171 K C 1.372 177.692 176.600 -0.468 0.000 1.047 171 K CA 1.126 57.191 56.287 -0.370 0.000 0.937 171 K CB 0.216 32.412 32.500 -0.506 0.000 0.718 171 K HN 0.179 nan 8.250 nan 0.000 0.438 172 H N -1.581 117.484 119.070 -0.008 0.000 2.672 172 H HA 0.207 4.762 4.556 -0.002 0.000 0.277 172 H C 0.439 175.813 175.328 0.076 0.000 1.074 172 H CA 0.521 56.589 56.048 0.033 0.000 1.173 172 H CB 1.127 30.912 29.762 0.038 0.000 1.558 172 H HN 0.517 nan 8.280 nan 0.000 0.539 173 G N 1.791 110.631 108.800 0.067 0.000 2.295 173 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.287 173 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.287 173 G C 0.107 175.157 174.900 0.250 0.000 1.055 173 G CA 0.366 45.528 45.100 0.104 0.000 0.922 173 G HN 0.220 nan 8.290 nan 0.000 0.503 174 V N 1.051 120.994 119.914 0.048 0.000 2.427 174 V HA 0.685 4.804 4.120 -0.002 0.000 0.268 174 V C 0.765 176.923 176.094 0.106 0.000 1.046 174 V CA 0.724 62.842 62.300 -0.304 0.000 0.970 174 V CB 0.484 32.028 31.823 -0.465 0.000 1.001 174 V HN 0.948 nan 8.190 nan 0.000 0.476 175 R N 3.267 123.883 120.500 0.193 0.000 2.728 175 R HA 0.546 4.885 4.340 -0.002 0.000 0.274 175 R C -1.019 175.348 176.300 0.113 0.000 1.030 175 R CA -1.168 55.010 56.100 0.130 0.000 0.876 175 R CB 1.460 31.781 30.300 0.035 0.000 1.259 175 R HN 0.387 nan 8.270 nan 0.000 0.468 176 K N 0.700 121.002 120.400 -0.164 0.000 2.298 176 K HA 0.122 4.441 4.320 -0.002 0.000 0.280 176 K C -0.711 175.720 176.600 -0.282 0.000 1.032 176 K CA -0.028 56.194 56.287 -0.110 0.000 0.958 176 K CB 0.455 32.813 32.500 -0.237 0.000 0.978 176 K HN 0.612 nan 8.250 nan 0.000 0.472 177 Y N 2.137 122.383 120.300 -0.091 0.000 2.673 177 Y HA 0.244 4.792 4.550 -0.002 0.000 0.278 177 Y C 0.853 176.401 175.900 -0.587 0.000 1.127 177 Y CA 0.777 58.681 58.100 -0.326 0.000 1.261 177 Y CB 0.486 38.687 38.460 -0.433 0.000 1.412 177 Y HN 0.986 nan 8.280 nan 0.000 0.496 178 G N 0.235 108.615 108.800 -0.700 0.000 2.758 178 G HA2 -0.114 3.845 3.960 -0.002 0.000 0.686 178 G HA3 -0.114 3.845 3.960 -0.002 0.000 0.686 178 G C -0.989 173.199 174.900 -1.187 0.000 1.389 178 G CA -0.552 44.026 45.100 -0.871 0.000 0.845 178 G HN 0.085 nan 8.290 nan 0.000 0.572 179 F N -1.871 118.058 119.950 -0.036 0.000 2.950 179 F HA 0.690 5.216 4.527 -0.002 0.000 0.327 179 F C 1.158 177.109 175.800 0.252 0.000 1.197 179 F CA 0.164 58.187 58.000 0.037 0.000 0.954 179 F CB 0.764 39.585 39.000 -0.298 0.000 1.442 179 F HN 0.855 nan 8.300 nan 0.000 0.509 180 H N -1.249 117.987 119.070 0.277 0.000 2.921 180 H HA -0.182 4.373 4.556 -0.002 0.000 0.281 180 H C 1.460 176.881 175.328 0.155 0.000 1.165 180 H CA 0.025 56.072 56.048 -0.003 0.000 1.151 180 H CB -1.143 28.415 29.762 -0.340 0.000 1.311 180 H HN 0.828 nan 8.280 nan 0.000 0.361 181 G N -0.121 108.887 108.800 0.346 0.000 2.491 181 G HA2 -0.338 3.620 3.960 -0.002 0.000 0.218 181 G HA3 -0.338 3.620 3.960 -0.002 0.000 0.218 181 G C 1.630 176.501 174.900 -0.049 0.000 1.180 181 G CA 1.496 46.697 45.100 0.170 0.000 0.774 181 G HN 0.485 nan 8.290 nan 0.000 0.562 182 T N 0.722 115.268 114.554 -0.013 0.000 2.653 182 T HA -0.218 4.131 4.350 -0.002 0.000 0.268 182 T C 2.593 177.242 174.700 -0.085 0.000 1.035 182 T CA 1.813 63.875 62.100 -0.064 0.000 1.154 182 T CB -0.470 68.387 68.868 -0.019 0.000 0.862 182 T HN 0.332 nan 8.240 nan 0.000 0.441 183 S N 0.233 115.904 115.700 -0.049 0.000 2.348 183 S HA -0.171 4.298 4.470 -0.002 0.000 0.221 183 S C 1.884 176.460 174.600 -0.041 0.000 1.033 183 S CA 1.507 59.691 58.200 -0.026 0.000 1.010 183 S CB -0.494 62.729 63.200 0.039 0.000 0.891 183 S HN 0.694 nan 8.310 nan 0.000 0.442 184 H N 0.766 119.847 119.070 0.019 0.000 2.353 184 H HA -0.086 4.469 4.556 -0.002 0.000 0.298 184 H C 2.324 177.485 175.328 -0.278 0.000 1.103 184 H CA 2.072 58.121 56.048 0.001 0.000 1.293 184 H CB -0.069 29.821 29.762 0.214 0.000 1.372 184 H HN 0.354 nan 8.280 nan 0.000 0.501 185 K N -0.055 119.929 120.400 -0.693 0.000 2.026 185 K HA -0.223 4.096 4.320 -0.002 0.000 0.208 185 K C 2.052 178.483 176.600 -0.281 0.000 1.048 185 K CA 1.460 57.183 56.287 -0.940 0.000 0.929 185 K CB -0.279 31.495 32.500 -1.211 0.000 0.713 185 K HN 0.254 nan 8.250 nan 0.000 0.439 186 Y N 1.646 121.796 120.300 -0.250 0.000 2.030 186 Y HA -0.296 4.253 4.550 -0.002 0.000 0.274 186 Y C 2.022 177.874 175.900 -0.081 0.000 1.153 186 Y CA 2.360 60.381 58.100 -0.132 0.000 1.115 186 Y CB -0.658 37.741 38.460 -0.101 0.000 0.969 186 Y HN 0.013 nan 8.280 nan 0.000 0.488 187 V N -0.686 119.266 119.914 0.063 0.000 2.828 187 V HA -0.193 3.926 4.120 -0.002 0.000 0.260 187 V C 2.144 178.219 176.094 -0.032 0.000 1.101 187 V CA 1.624 63.928 62.300 0.005 0.000 1.123 187 V CB -1.899 29.992 31.823 0.113 0.000 0.704 187 V HN 0.517 nan 8.190 nan 0.000 0.493 188 A N 0.476 123.281 122.820 -0.026 0.000 1.897 188 A HA -0.091 4.228 4.320 -0.002 0.000 0.215 188 A C 2.139 179.699 177.584 -0.039 0.000 1.181 188 A CA 1.458 53.509 52.037 0.023 0.000 0.620 188 A CB -0.503 18.542 19.000 0.076 0.000 0.821 188 A HN 0.603 nan 8.150 nan 0.000 0.443 189 E N -0.322 119.803 120.200 -0.125 0.000 2.058 189 E HA -0.192 4.157 4.350 -0.002 0.000 0.194 189 E C 2.286 178.769 176.600 -0.195 0.000 0.997 189 E CA 1.141 57.449 56.400 -0.153 0.000 0.801 189 E CB -0.141 29.429 29.700 -0.216 0.000 0.746 189 E HN 0.328 nan 8.360 nan 0.000 0.450 190 R N 0.399 120.722 120.500 -0.294 0.000 2.096 190 R HA -0.076 4.263 4.340 -0.002 0.000 0.235 190 R C 2.220 178.375 176.300 -0.242 0.000 1.127 190 R CA 1.231 57.158 56.100 -0.289 0.000 0.968 190 R CB -0.878 29.225 30.300 -0.327 0.000 0.861 190 R HN 0.179 nan 8.270 nan 0.000 0.440 191 A N 1.349 124.085 122.820 -0.139 0.000 1.972 191 A HA -0.020 4.299 4.320 -0.002 0.000 0.219 191 A C 2.407 179.965 177.584 -0.044 0.000 1.169 191 A CA 1.668 53.668 52.037 -0.062 0.000 0.635 191 A CB -0.458 18.660 19.000 0.197 0.000 0.810 191 A HN 0.346 nan 8.150 nan 0.000 0.446 192 A N -0.620 122.178 122.820 -0.037 0.000 1.898 192 A HA 0.026 4.344 4.320 -0.002 0.000 0.216 192 A C 2.025 179.571 177.584 -0.062 0.000 1.181 192 A CA 1.589 53.618 52.037 -0.014 0.000 0.620 192 A CB -0.535 18.456 19.000 -0.014 0.000 0.819 192 A HN 0.393 nan 8.150 nan 0.000 0.442 193 L N -0.533 120.617 121.223 -0.121 0.000 2.017 193 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 193 L C 2.737 179.505 176.870 -0.169 0.000 1.073 193 L CA 1.904 56.665 54.840 -0.132 0.000 0.745 193 L CB -0.540 41.428 42.059 -0.151 0.000 0.894 193 L HN 0.398 nan 8.230 nan 0.000 0.432 194 M N -1.768 117.640 119.600 -0.320 0.000 2.358 194 M HA -0.197 4.282 4.480 -0.002 0.000 0.264 194 M C 1.934 178.121 176.300 -0.188 0.000 1.064 194 M CA 1.410 56.435 55.300 -0.459 0.000 1.093 194 M CB -0.298 31.549 32.600 -1.254 0.000 1.401 194 M HN 0.231 nan 8.290 nan 0.000 0.440 195 L N -0.691 120.500 121.223 -0.053 0.000 2.446 195 L HA 0.158 4.497 4.340 -0.002 0.000 0.219 195 L C 1.327 178.227 176.870 0.049 0.000 1.116 195 L CA 0.154 55.063 54.840 0.115 0.000 0.844 195 L CB -0.351 41.807 42.059 0.164 0.000 0.970 195 L HN 0.542 nan 8.230 nan 0.000 0.457 196 G N 0.902 109.701 108.800 -0.002 0.000 2.249 196 G HA2 -0.248 3.710 3.960 -0.002 0.000 0.273 196 G HA3 -0.248 3.710 3.960 -0.002 0.000 0.273 196 G C 0.044 174.949 174.900 0.008 0.000 1.036 196 G CA 0.291 45.389 45.100 -0.004 0.000 0.824 196 G HN 0.196 nan 8.290 nan 0.000 0.504 197 K N -0.548 119.859 120.400 0.012 0.000 2.435 197 K HA 0.534 4.853 4.320 -0.002 0.000 0.251 197 K C -2.757 173.850 176.600 0.011 0.000 0.954 197 K CA -2.197 54.100 56.287 0.017 0.000 0.820 197 K CB 1.945 34.465 32.500 0.032 0.000 1.292 197 K HN -0.079 nan 8.250 nan 0.000 0.436 198 P HA 0.078 nan 4.420 nan 0.000 0.271 198 P C 0.329 177.638 177.300 0.015 0.000 1.216 198 P CA 0.107 63.212 63.100 0.008 0.000 0.771 198 P CB 0.701 32.407 31.700 0.009 0.000 0.864 199 A N 4.055 126.883 122.820 0.013 0.000 1.915 199 A HA -0.285 4.034 4.320 -0.002 0.000 0.220 199 A C 1.645 179.248 177.584 0.030 0.000 1.198 199 A CA 1.959 54.011 52.037 0.024 0.000 0.647 199 A CB -1.241 17.773 19.000 0.024 0.000 0.825 199 A HN 0.603 nan 8.150 nan 0.000 0.456 200 E N 0.396 120.610 120.200 0.024 0.000 2.455 200 E HA -0.105 4.244 4.350 -0.002 0.000 0.202 200 E C 0.788 177.400 176.600 0.021 0.000 1.045 200 E CA 1.176 57.590 56.400 0.022 0.000 0.872 200 E CB -0.159 29.551 29.700 0.017 0.000 0.792 200 E HN 0.817 nan 8.360 nan 0.000 0.542 201 E N 0.162 120.376 120.200 0.024 0.000 2.685 201 E HA 0.094 4.443 4.350 -0.002 0.000 0.208 201 E C -0.166 176.453 176.600 0.031 0.000 0.996 201 E CA -0.029 56.385 56.400 0.024 0.000 1.054 201 E CB 0.674 30.387 29.700 0.021 0.000 1.075 201 E HN 0.159 nan 8.360 nan 0.000 0.460 202 T N -1.686 112.891 114.554 0.037 0.000 2.916 202 T HA 0.515 4.864 4.350 -0.002 0.000 0.292 202 T C -0.534 174.195 174.700 0.048 0.000 1.064 202 T CA -0.947 61.183 62.100 0.049 0.000 1.011 202 T CB 2.253 71.159 68.868 0.064 0.000 1.152 202 T HN -0.137 nan 8.240 nan 0.000 0.510 203 K N 2.142 122.574 120.400 0.053 0.000 2.640 203 K HA 0.483 4.802 4.320 -0.002 0.000 0.245 203 K C -0.988 175.649 176.600 0.062 0.000 0.962 203 K CA -0.777 55.538 56.287 0.047 0.000 0.896 203 K CB 1.256 33.776 32.500 0.034 0.000 1.147 203 K HN 0.511 nan 8.250 nan 0.000 0.445 204 I N 2.979 123.595 120.570 0.077 0.000 2.693 204 I HA 0.445 4.614 4.170 -0.002 0.000 0.303 204 I C -0.067 176.106 176.117 0.094 0.000 1.025 204 I CA -1.148 60.209 61.300 0.094 0.000 1.086 204 I CB 1.571 39.646 38.000 0.125 0.000 1.268 204 I HN 0.448 nan 8.210 nan 0.000 0.440 205 I N 3.925 124.544 120.570 0.082 0.000 2.405 205 I HA 0.163 4.332 4.170 -0.002 0.000 0.280 205 I C 0.358 176.507 176.117 0.054 0.000 1.027 205 I CA -0.327 61.023 61.300 0.084 0.000 1.161 205 I CB 0.900 38.928 38.000 0.048 0.000 1.300 205 I HN 0.584 nan 8.210 nan 0.000 0.463 206 T N 2.165 116.795 114.554 0.127 0.000 2.771 206 T HA 0.456 4.804 4.350 -0.002 0.000 0.291 206 T C -0.112 174.684 174.700 0.161 0.000 0.954 206 T CA -0.516 61.689 62.100 0.174 0.000 1.045 206 T CB 0.855 69.942 68.868 0.365 0.000 0.917 206 T HN 0.545 nan 8.240 nan 0.000 0.484 207 C N 4.095 123.390 119.300 -0.008 0.000 2.293 207 C HA 0.425 4.884 4.460 -0.002 0.000 0.323 207 C C 0.184 175.198 174.990 0.039 0.000 1.240 207 C CA -0.878 58.101 59.018 -0.064 0.000 1.497 207 C CB -1.258 26.210 27.740 -0.453 0.000 2.171 207 C HN 1.123 nan 8.230 nan 0.000 0.465 208 H N 3.662 122.736 119.070 0.007 0.000 2.724 208 H HA 0.542 5.097 4.556 -0.002 0.000 0.278 208 H C -0.684 174.594 175.328 -0.083 0.000 1.159 208 H CA -0.376 55.585 56.048 -0.145 0.000 1.254 208 H CB 0.165 29.669 29.762 -0.432 0.000 1.412 208 H HN 0.664 nan 8.280 nan 0.000 0.488 209 L N 5.703 126.901 121.223 -0.041 0.000 2.262 209 L HA 0.569 4.908 4.340 -0.002 0.000 0.288 209 L C 0.708 177.507 176.870 -0.119 0.000 1.035 209 L CA -0.275 54.588 54.840 0.038 0.000 0.820 209 L CB 1.233 43.375 42.059 0.138 0.000 1.204 209 L HN 0.779 nan 8.230 nan 0.000 0.424 210 G N 1.315 110.091 108.800 -0.040 0.000 2.871 210 G HA2 0.053 4.012 3.960 -0.002 0.000 0.282 210 G HA3 0.053 4.012 3.960 -0.002 0.000 0.282 210 G C 0.221 175.135 174.900 0.024 0.000 1.212 210 G CA -0.354 44.711 45.100 -0.059 0.000 0.812 210 G HN 0.410 nan 8.290 nan 0.000 0.547 211 N N -0.044 118.724 118.700 0.113 0.000 2.205 211 N HA -0.050 4.689 4.740 -0.002 0.000 0.186 211 N C 0.892 176.543 175.510 0.235 0.000 1.015 211 N CA 1.457 54.615 53.050 0.181 0.000 0.862 211 N CB -0.129 38.459 38.487 0.168 0.000 0.986 211 N HN 0.591 nan 8.380 nan 0.000 0.429 212 G N -0.496 108.470 108.800 0.277 0.000 2.530 212 G HA2 0.525 4.484 3.960 -0.002 0.000 0.316 212 G HA3 0.525 4.484 3.960 -0.002 0.000 0.316 212 G C -1.114 174.032 174.900 0.410 0.000 1.298 212 G CA -0.301 45.005 45.100 0.344 0.000 0.948 212 G HN 0.021 nan 8.290 nan 0.000 0.486 213 S N 0.067 115.977 115.700 0.351 0.000 2.537 213 S HA 0.867 5.336 4.470 -0.002 0.000 0.301 213 S C -0.156 174.606 174.600 0.269 0.000 1.092 213 S CA -0.641 57.745 58.200 0.310 0.000 1.048 213 S CB 1.792 65.164 63.200 0.288 0.000 1.053 213 S HN 1.323 nan 8.310 nan 0.000 0.501 214 S N 1.110 116.972 115.700 0.269 0.000 2.542 214 S HA 0.664 5.133 4.470 -0.002 0.000 0.276 214 S C -1.247 173.482 174.600 0.215 0.000 1.148 214 S CA -0.858 57.468 58.200 0.211 0.000 0.886 214 S CB 0.448 63.901 63.200 0.422 0.000 1.109 214 S HN 0.568 nan 8.310 nan 0.000 0.458 215 I N 1.691 122.214 120.570 -0.080 0.000 2.603 215 I HA 0.629 4.798 4.170 -0.002 0.000 0.300 215 I C -0.385 175.737 176.117 0.008 0.000 1.017 215 I CA -0.562 60.707 61.300 -0.053 0.000 1.098 215 I CB 2.530 40.334 38.000 -0.327 0.000 1.279 215 I HN 0.690 nan 8.210 nan 0.000 0.437 216 T N 3.508 118.062 114.554 -0.000 0.000 2.900 216 T HA 0.601 4.949 4.350 -0.002 0.000 0.295 216 T C -0.599 174.149 174.700 0.080 0.000 1.044 216 T CA -0.552 61.515 62.100 -0.056 0.000 0.995 216 T CB 1.903 70.551 68.868 -0.367 0.000 1.072 216 T HN 0.646 nan 8.240 nan 0.000 0.473 217 A N 2.626 125.360 122.820 -0.142 0.000 2.280 217 A HA 0.660 4.979 4.320 -0.002 0.000 0.320 217 A C -0.302 177.228 177.584 -0.091 0.000 1.366 217 A CA -0.497 51.453 52.037 -0.145 0.000 0.938 217 A CB 0.042 18.765 19.000 -0.461 0.000 1.157 217 A HN 0.657 nan 8.150 nan 0.000 0.536 218 V N 2.860 122.786 119.914 0.020 0.000 2.394 218 V HA 0.356 4.474 4.120 -0.002 0.000 0.282 218 V C 0.197 176.308 176.094 0.028 0.000 1.031 218 V CA -0.372 61.955 62.300 0.045 0.000 0.881 218 V CB 1.321 33.255 31.823 0.186 0.000 0.982 218 V HN 0.928 nan 8.190 nan 0.000 0.451 219 E N 3.492 123.688 120.200 -0.006 0.000 2.145 219 E HA 0.525 4.874 4.350 -0.002 0.000 0.262 219 E C 0.697 177.303 176.600 0.009 0.000 0.883 219 E CA 0.096 56.496 56.400 -0.001 0.000 0.748 219 E CB 1.169 30.855 29.700 -0.024 0.000 1.140 219 E HN 0.999 nan 8.360 nan 0.000 0.417 220 G N 3.283 112.099 108.800 0.027 0.000 2.273 220 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.280 220 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.280 220 G C 0.856 175.783 174.900 0.044 0.000 1.047 220 G CA 0.343 45.461 45.100 0.029 0.000 0.869 220 G HN 1.397 nan 8.290 nan 0.000 0.502 221 G N -1.083 107.761 108.800 0.074 0.000 2.155 221 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.257 221 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.257 221 G C 0.281 175.266 174.900 0.142 0.000 0.983 221 G CA 1.526 46.701 45.100 0.124 0.000 0.676 221 G HN 1.526 nan 8.290 nan 0.000 0.528 222 K N 0.532 120.955 120.400 0.038 0.000 2.323 222 K HA 0.573 4.891 4.320 -0.002 0.000 0.259 222 K C 0.099 176.563 176.600 -0.227 0.000 0.947 222 K CA -0.155 56.076 56.287 -0.093 0.000 0.819 222 K CB 1.386 33.840 32.500 -0.078 0.000 1.109 222 K HN 0.165 nan 8.250 nan 0.000 0.429 223 S N 3.090 118.444 115.700 -0.577 0.000 2.481 223 S HA 0.085 4.554 4.470 -0.002 0.000 0.282 223 S C 0.640 175.052 174.600 -0.313 0.000 1.243 223 S CA -0.488 57.375 58.200 -0.561 0.000 1.078 223 S CB 0.434 63.089 63.200 -0.908 0.000 0.916 223 S HN 0.477 nan 8.310 nan 0.000 0.495 224 V N 3.746 123.516 119.914 -0.240 0.000 3.523 224 V HA 0.367 4.485 4.120 -0.002 0.000 0.255 224 V C 0.401 176.332 176.094 -0.271 0.000 1.226 224 V CA 0.485 62.651 62.300 -0.225 0.000 1.092 224 V CB 0.042 31.759 31.823 -0.177 0.000 0.817 224 V HN 0.867 nan 8.190 nan 0.000 0.458 225 E N -1.116 118.894 120.200 -0.317 0.000 2.388 225 E HA 0.497 4.845 4.350 -0.002 0.000 0.282 225 E C -0.926 175.461 176.600 -0.356 0.000 1.026 225 E CA -0.153 56.023 56.400 -0.374 0.000 0.820 225 E CB 2.039 31.413 29.700 -0.544 0.000 1.226 225 E HN 0.008 nan 8.360 nan 0.000 0.432 226 T N 0.955 115.369 114.554 -0.232 0.000 2.916 226 T HA 0.404 4.752 4.350 -0.002 0.000 0.305 226 T C 0.761 175.476 174.700 0.025 0.000 1.119 226 T CA 0.201 62.196 62.100 -0.175 0.000 1.008 226 T CB 1.055 69.576 68.868 -0.579 0.000 1.129 226 T HN 0.575 nan 8.240 nan 0.000 0.480 227 S N 3.837 119.545 115.700 0.014 0.000 2.382 227 S HA 0.053 4.521 4.470 -0.002 0.000 0.228 227 S C 1.100 175.732 174.600 0.053 0.000 1.027 227 S CA 0.630 58.789 58.200 -0.069 0.000 0.991 227 S CB -0.573 62.217 63.200 -0.683 0.000 0.823 227 S HN 0.712 nan 8.310 nan 0.000 0.469 228 M N 1.268 120.889 119.600 0.036 0.000 2.247 228 M HA 0.504 4.983 4.480 -0.002 0.000 0.326 228 M C 1.172 177.571 176.300 0.165 0.000 1.134 228 M CA 0.033 55.431 55.300 0.164 0.000 1.136 228 M CB 0.964 33.749 32.600 0.308 0.000 1.454 228 M HN 0.383 nan 8.290 nan 0.000 0.467 229 G N 0.206 109.201 108.800 0.325 0.000 3.414 229 G HA2 0.220 4.179 3.960 -0.002 0.000 0.196 229 G HA3 0.220 4.179 3.960 -0.002 0.000 0.196 229 G C 0.253 175.486 174.900 0.555 0.000 1.486 229 G CA -0.221 45.112 45.100 0.388 0.000 0.811 229 G HN 0.630 nan 8.290 nan 0.000 0.704 230 F N 2.195 122.455 119.950 0.516 0.000 2.091 230 F HA 0.026 4.552 4.527 -0.002 0.000 0.299 230 F C 1.841 178.066 175.800 0.708 0.000 1.103 230 F CA 1.873 60.226 58.000 0.589 0.000 1.228 230 F CB -0.362 38.887 39.000 0.416 0.000 0.984 230 F HN 0.409 nan 8.300 nan 0.000 0.477 231 T N -3.504 111.384 114.554 0.557 0.000 2.927 231 T HA 0.438 4.786 4.350 -0.002 0.000 0.286 231 T C -2.487 172.363 174.700 0.249 0.000 1.040 231 T CA -1.985 60.315 62.100 0.333 0.000 1.010 231 T CB 1.766 70.740 68.868 0.177 0.000 1.177 231 T HN -0.258 nan 8.240 nan 0.000 0.546 232 P HA 0.237 nan 4.420 nan 0.000 0.258 232 P C 0.376 177.680 177.300 0.006 0.000 1.559 232 P CA -0.167 62.762 63.100 -0.286 0.000 0.855 232 P CB -0.180 31.137 31.700 -0.638 0.000 1.594 233 L N -0.894 120.394 121.223 0.110 0.000 2.537 233 L HA 0.322 4.660 4.340 -0.002 0.000 0.224 233 L C 0.825 177.791 176.870 0.161 0.000 1.065 233 L CA 0.481 55.398 54.840 0.128 0.000 0.860 233 L CB -0.268 41.864 42.059 0.121 0.000 1.086 233 L HN -0.133 nan 8.230 nan 0.000 0.482 234 E N -0.403 119.919 120.200 0.202 0.000 2.404 234 E HA 0.436 4.785 4.350 -0.002 0.000 0.261 234 E C 0.607 177.324 176.600 0.195 0.000 1.074 234 E CA 0.732 57.263 56.400 0.218 0.000 0.917 234 E CB 0.314 30.182 29.700 0.279 0.000 0.965 234 E HN 0.434 nan 8.360 nan 0.000 0.433 235 G N 2.116 111.048 108.800 0.220 0.000 2.501 235 G HA2 -0.213 3.745 3.960 -0.002 0.000 0.213 235 G HA3 -0.213 3.745 3.960 -0.002 0.000 0.213 235 G C -0.571 174.462 174.900 0.222 0.000 1.158 235 G CA -0.342 44.884 45.100 0.210 0.000 1.079 235 G HN 0.588 nan 8.290 nan 0.000 0.586 236 L N 1.552 122.824 121.223 0.082 0.000 2.472 236 L HA 0.564 4.902 4.340 -0.002 0.000 0.260 236 L C 1.481 178.437 176.870 0.144 0.000 1.209 236 L CA -0.090 54.799 54.840 0.082 0.000 0.817 236 L CB 0.484 42.490 42.059 -0.090 0.000 1.106 236 L HN 1.129 nan 8.230 nan 0.000 0.479 237 A N 2.195 125.115 122.820 0.167 0.000 2.371 237 A HA 0.643 4.962 4.320 -0.002 0.000 0.257 237 A C -0.119 177.715 177.584 0.418 0.000 1.089 237 A CA -0.148 52.048 52.037 0.266 0.000 0.794 237 A CB 0.505 19.679 19.000 0.291 0.000 1.029 237 A HN 0.733 nan 8.150 nan 0.000 0.488 238 M N 0.767 120.602 119.600 0.392 0.000 2.708 238 M HA 0.417 4.896 4.480 -0.002 0.000 0.280 238 M C 1.682 178.238 176.300 0.427 0.000 1.095 238 M CA -0.078 55.496 55.300 0.457 0.000 0.822 238 M CB 0.701 33.492 32.600 0.319 0.000 1.698 238 M HN 0.738 nan 8.290 nan 0.000 0.475 239 G N -0.107 108.934 108.800 0.401 0.000 2.446 239 G HA2 -0.168 3.790 3.960 -0.002 0.000 0.217 239 G HA3 -0.168 3.790 3.960 -0.002 0.000 0.217 239 G C 1.102 176.077 174.900 0.125 0.000 1.168 239 G CA 1.938 47.197 45.100 0.265 0.000 0.771 239 G HN 0.745 nan 8.290 nan 0.000 0.551 240 T N -3.329 111.304 114.554 0.132 0.000 3.209 240 T HA 0.445 4.794 4.350 -0.002 0.000 0.295 240 T C 0.489 175.249 174.700 0.100 0.000 0.977 240 T CA -0.527 61.625 62.100 0.087 0.000 0.922 240 T CB 0.420 69.321 68.868 0.054 0.000 1.152 240 T HN 0.123 nan 8.240 nan 0.000 0.527 241 R N 0.747 121.331 120.500 0.139 0.000 2.393 241 R HA 0.464 4.802 4.340 -0.002 0.000 0.310 241 R C 1.608 177.998 176.300 0.150 0.000 0.968 241 R CA -0.362 55.819 56.100 0.136 0.000 0.867 241 R CB 1.021 31.410 30.300 0.148 0.000 1.124 241 R HN 0.493 nan 8.270 nan 0.000 0.450 242 C N 1.426 120.802 119.300 0.126 0.000 2.448 242 C HA 0.249 4.708 4.460 -0.002 0.000 0.280 242 C C 1.286 176.360 174.990 0.139 0.000 1.398 242 C CA 0.208 59.302 59.018 0.126 0.000 1.774 242 C CB -1.304 26.498 27.740 0.104 0.000 1.888 242 C HN 1.056 nan 8.230 nan 0.000 0.519 243 G N 0.358 109.245 108.800 0.145 0.000 2.553 243 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.242 243 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.242 243 G C -0.156 174.832 174.900 0.147 0.000 1.277 243 G CA 0.009 45.202 45.100 0.156 0.000 0.910 243 G HN 0.988 nan 8.290 nan 0.000 0.576 244 S N 1.326 117.122 115.700 0.159 0.000 3.072 244 S HA 0.453 4.921 4.470 -0.002 0.000 0.306 244 S C 1.093 175.757 174.600 0.106 0.000 1.207 244 S CA 0.410 58.694 58.200 0.140 0.000 1.008 244 S CB -0.941 62.356 63.200 0.161 0.000 1.390 244 S HN 0.823 nan 8.310 nan 0.000 0.523 245 I N -0.978 119.648 120.570 0.095 0.000 3.562 245 I HA 0.526 4.695 4.170 -0.002 0.000 0.285 245 I C 0.280 176.433 176.117 0.060 0.000 1.211 245 I CA -1.079 60.266 61.300 0.075 0.000 0.887 245 I CB 0.423 38.468 38.000 0.074 0.000 1.581 245 I HN 0.117 nan 8.210 nan 0.000 0.735 246 D N 1.429 121.855 120.400 0.044 0.000 2.339 246 D HA 0.248 4.887 4.640 -0.002 0.000 0.256 246 D C -1.796 174.527 176.300 0.038 0.000 1.214 246 D CA -2.202 51.817 54.000 0.031 0.000 0.877 246 D CB 1.234 42.039 40.800 0.008 0.000 1.111 246 D HN 0.237 nan 8.370 nan 0.000 0.478 247 P HA -0.201 nan 4.420 nan 0.000 0.217 247 P C 0.907 178.234 177.300 0.045 0.000 1.151 247 P CA 1.747 64.870 63.100 0.037 0.000 0.849 247 P CB 0.097 31.810 31.700 0.022 0.000 0.787 248 A N -1.326 121.517 122.820 0.039 0.000 2.225 248 A HA -0.147 4.172 4.320 -0.002 0.000 0.215 248 A C 2.027 179.662 177.584 0.085 0.000 1.164 248 A CA 1.030 53.097 52.037 0.050 0.000 0.710 248 A CB -1.506 17.510 19.000 0.026 0.000 0.780 248 A HN 0.197 nan 8.150 nan 0.000 0.473 249 I N -1.009 119.608 120.570 0.078 0.000 2.500 249 I HA -0.145 4.024 4.170 -0.002 0.000 0.252 249 I C 2.169 178.402 176.117 0.194 0.000 1.142 249 I CA 0.499 61.878 61.300 0.132 0.000 1.451 249 I CB -0.195 37.856 38.000 0.084 0.000 1.093 249 I HN 0.148 nan 8.210 nan 0.000 0.430 250 V N 2.469 122.457 119.914 0.124 0.000 2.255 250 V HA -0.173 3.946 4.120 -0.002 0.000 0.247 250 V C -0.076 176.075 176.094 0.095 0.000 1.051 250 V CA 2.284 64.644 62.300 0.099 0.000 1.018 250 V CB -2.098 29.765 31.823 0.067 0.000 0.641 250 V HN 0.352 nan 8.190 nan 0.000 0.445 251 P HA -0.199 nan 4.420 nan 0.000 0.217 251 P C 1.808 179.162 177.300 0.089 0.000 1.151 251 P CA 1.631 64.777 63.100 0.077 0.000 0.828 251 P CB -0.156 31.589 31.700 0.075 0.000 0.788 252 F N 1.224 121.182 119.950 0.014 0.000 2.026 252 F HA -0.204 4.322 4.527 -0.002 0.000 0.296 252 F C 2.179 177.987 175.800 0.014 0.000 1.133 252 F CA 1.382 59.390 58.000 0.013 0.000 1.188 252 F CB -1.300 37.709 39.000 0.015 0.000 0.968 252 F HN -0.286 nan 8.300 nan 0.000 0.476 253 L N 0.450 121.671 121.223 -0.003 0.000 2.043 253 L HA -0.280 4.059 4.340 -0.002 0.000 0.212 253 L C 2.465 179.244 176.870 -0.151 0.000 1.075 253 L CA 2.014 56.786 54.840 -0.112 0.000 0.752 253 L CB -0.898 41.225 42.059 0.107 0.000 0.891 253 L HN 0.324 nan 8.230 nan 0.000 0.432 254 M N -1.571 117.987 119.600 -0.071 0.000 2.117 254 M HA -0.230 4.249 4.480 -0.002 0.000 0.262 254 M C 2.088 178.330 176.300 -0.097 0.000 1.065 254 M CA 1.710 56.975 55.300 -0.058 0.000 1.114 254 M CB -0.364 32.225 32.600 -0.018 0.000 1.361 254 M HN 0.281 nan 8.290 nan 0.000 0.408 255 E N -0.266 119.853 120.200 -0.136 0.000 2.076 255 E HA -0.123 4.226 4.350 -0.002 0.000 0.190 255 E C 2.032 178.512 176.600 -0.199 0.000 0.979 255 E CA 0.562 56.879 56.400 -0.137 0.000 0.807 255 E CB -0.008 29.624 29.700 -0.114 0.000 0.761 255 E HN 0.205 nan 8.360 nan 0.000 0.454 256 K N 1.020 121.201 120.400 -0.365 0.000 2.209 256 K HA -0.129 4.189 4.320 -0.002 0.000 0.204 256 K C 0.870 177.346 176.600 -0.205 0.000 1.048 256 K CA 1.149 57.212 56.287 -0.374 0.000 0.940 256 K CB 0.149 32.224 32.500 -0.708 0.000 0.729 256 K HN 0.228 nan 8.250 nan 0.000 0.451 257 E N -1.258 118.845 120.200 -0.163 0.000 2.810 257 E HA 0.128 4.476 4.350 -0.002 0.000 0.214 257 E C 0.190 176.751 176.600 -0.065 0.000 0.980 257 E CA 0.111 56.455 56.400 -0.092 0.000 1.159 257 E CB 0.757 30.415 29.700 -0.070 0.000 1.047 257 E HN 0.262 nan 8.360 nan 0.000 0.484 258 G N 2.507 111.264 108.800 -0.071 0.000 2.379 258 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.297 258 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.297 258 G C 0.321 175.201 174.900 -0.033 0.000 1.004 258 G CA 0.457 45.529 45.100 -0.047 0.000 0.921 258 G HN 0.220 nan 8.290 nan 0.000 0.511 259 L N 0.220 121.422 121.223 -0.035 0.000 2.452 259 L HA 0.478 4.817 4.340 -0.002 0.000 0.267 259 L C 1.501 178.364 176.870 -0.012 0.000 1.188 259 L CA 0.144 54.973 54.840 -0.019 0.000 0.821 259 L CB 0.714 42.764 42.059 -0.014 0.000 1.102 259 L HN 0.434 nan 8.230 nan 0.000 0.470 260 T N -3.363 111.189 114.554 -0.004 0.000 2.934 260 T HA 0.176 4.524 4.350 -0.002 0.000 0.283 260 T C 1.220 175.923 174.700 0.005 0.000 1.005 260 T CA -0.140 61.960 62.100 -0.000 0.000 1.041 260 T CB 1.526 70.395 68.868 0.001 0.000 1.042 260 T HN 0.793 nan 8.240 nan 0.000 0.505 261 T N 0.404 114.962 114.554 0.008 0.000 2.737 261 T HA -0.198 4.150 4.350 -0.002 0.000 0.269 261 T C 1.938 176.647 174.700 0.016 0.000 1.040 261 T CA 1.014 63.121 62.100 0.013 0.000 1.142 261 T CB -0.403 68.472 68.868 0.012 0.000 0.861 261 T HN 0.594 nan 8.240 nan 0.000 0.456 262 R N 1.255 121.763 120.500 0.013 0.000 2.075 262 R HA 0.070 4.409 4.340 -0.002 0.000 0.232 262 R C 2.717 179.025 176.300 0.014 0.000 1.126 262 R CA 1.633 57.742 56.100 0.015 0.000 0.963 262 R CB -0.392 29.916 30.300 0.012 0.000 0.858 262 R HN 0.651 nan 8.270 nan 0.000 0.435 263 E N -0.176 120.031 120.200 0.011 0.000 2.031 263 E HA -0.195 4.154 4.350 -0.002 0.000 0.193 263 E C 1.859 178.469 176.600 0.016 0.000 0.994 263 E CA 1.258 57.664 56.400 0.011 0.000 0.800 263 E CB -0.241 29.463 29.700 0.006 0.000 0.752 263 E HN 0.141 nan 8.360 nan 0.000 0.447 264 I N 1.922 122.503 120.570 0.018 0.000 2.315 264 I HA -0.279 3.890 4.170 -0.002 0.000 0.251 264 I C 1.819 177.956 176.117 0.034 0.000 1.125 264 I CA 1.611 62.928 61.300 0.027 0.000 1.392 264 I CB -0.181 37.836 38.000 0.029 0.000 1.065 264 I HN 0.043 nan 8.210 nan 0.000 0.424 265 D N -0.975 119.444 120.400 0.031 0.000 2.117 265 D HA -0.178 4.461 4.640 -0.002 0.000 0.198 265 D C 2.094 178.412 176.300 0.031 0.000 0.982 265 D CA 1.782 55.803 54.000 0.036 0.000 0.828 265 D CB -0.058 40.761 40.800 0.032 0.000 0.967 265 D HN 0.310 nan 8.370 nan 0.000 0.464 266 T N 0.166 114.734 114.554 0.022 0.000 2.833 266 T HA -0.103 4.246 4.350 -0.002 0.000 0.269 266 T C 1.911 176.624 174.700 0.022 0.000 1.054 266 T CA 0.815 62.925 62.100 0.016 0.000 1.135 266 T CB -0.302 68.572 68.868 0.010 0.000 0.869 266 T HN 0.198 nan 8.240 nan 0.000 0.466 267 L N 0.033 121.273 121.223 0.028 0.000 2.109 267 L HA 0.039 4.377 4.340 -0.002 0.000 0.207 267 L C 2.302 179.199 176.870 0.044 0.000 1.086 267 L CA 1.336 56.196 54.840 0.033 0.000 0.760 267 L CB -0.267 41.813 42.059 0.035 0.000 0.910 267 L HN 0.262 nan 8.230 nan 0.000 0.437 268 M N -0.706 118.924 119.600 0.050 0.000 2.254 268 M HA -0.117 4.361 4.480 -0.002 0.000 0.265 268 M C 1.520 177.858 176.300 0.064 0.000 1.066 268 M CA 1.212 56.549 55.300 0.063 0.000 1.123 268 M CB -0.234 32.406 32.600 0.068 0.000 1.388 268 M HN 0.308 nan 8.290 nan 0.000 0.425 269 N N -0.208 118.522 118.700 0.050 0.000 2.356 269 N HA 0.029 4.768 4.740 -0.002 0.000 0.178 269 N C 1.114 176.643 175.510 0.032 0.000 1.075 269 N CA 0.700 53.776 53.050 0.044 0.000 0.889 269 N CB 0.528 39.031 38.487 0.027 0.000 0.999 269 N HN 0.393 nan 8.380 nan 0.000 0.464 270 K N -0.013 120.403 120.400 0.027 0.000 2.504 270 K HA 0.207 4.525 4.320 -0.002 0.000 0.203 270 K C 1.015 177.629 176.600 0.023 0.000 1.350 270 K CA 0.111 56.408 56.287 0.018 0.000 0.953 270 K CB 0.760 33.262 32.500 0.003 0.000 1.243 270 K HN -0.072 nan 8.250 nan 0.000 0.534 271 K N 0.796 121.213 120.400 0.028 0.000 2.361 271 K HA 0.196 4.514 4.320 -0.002 0.000 0.194 271 K C 0.862 177.485 176.600 0.037 0.000 1.032 271 K CA 0.076 56.380 56.287 0.027 0.000 1.048 271 K CB 0.814 33.329 32.500 0.025 0.000 0.842 271 K HN -0.080 nan 8.250 nan 0.000 0.526 272 S N -0.226 115.505 115.700 0.052 0.000 2.337 272 S HA 0.518 4.986 4.470 -0.002 0.000 0.258 272 S C 0.815 175.462 174.600 0.077 0.000 1.178 272 S CA -0.108 58.132 58.200 0.066 0.000 1.023 272 S CB 0.240 63.489 63.200 0.081 0.000 1.136 272 S HN 0.475 nan 8.310 nan 0.000 0.458 273 G N -0.021 108.844 108.800 0.109 0.000 2.569 273 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.259 273 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.259 273 G C 0.799 175.762 174.900 0.105 0.000 1.263 273 G CA 0.335 45.522 45.100 0.145 0.000 0.928 273 G HN 1.458 nan 8.290 nan 0.000 0.572 274 V N -1.655 118.302 119.914 0.071 0.000 2.970 274 V HA 0.222 4.340 4.120 -0.002 0.000 0.260 274 V C 2.669 178.714 176.094 -0.082 0.000 1.100 274 V CA 2.379 64.651 62.300 -0.046 0.000 1.122 274 V CB -0.444 31.198 31.823 -0.303 0.000 0.721 274 V HN 1.287 nan 8.190 nan 0.000 0.483 275 L N 2.776 123.968 121.223 -0.052 0.000 2.027 275 L HA 0.220 4.559 4.340 -0.002 0.000 0.206 275 L C 2.427 179.287 176.870 -0.016 0.000 1.074 275 L CA 2.413 57.226 54.840 -0.045 0.000 0.745 275 L CB -1.313 40.735 42.059 -0.019 0.000 0.898 275 L HN 0.286 nan 8.230 nan 0.000 0.433 276 G N -1.231 107.576 108.800 0.011 0.000 2.422 276 G HA2 -0.139 3.820 3.960 -0.002 0.000 0.218 276 G HA3 -0.139 3.820 3.960 -0.002 0.000 0.218 276 G C 1.408 176.319 174.900 0.019 0.000 1.140 276 G CA 1.018 46.130 45.100 0.021 0.000 0.775 276 G HN 0.348 nan 8.290 nan 0.000 0.545 277 V N 1.555 121.480 119.914 0.019 0.000 2.379 277 V HA -0.118 4.001 4.120 -0.002 0.000 0.243 277 V C 3.168 179.263 176.094 0.001 0.000 1.035 277 V CA 2.151 64.463 62.300 0.019 0.000 1.035 277 V CB -0.218 31.626 31.823 0.034 0.000 0.673 277 V HN 0.564 nan 8.190 nan 0.000 0.457 278 S N 0.496 116.184 115.700 -0.020 0.000 2.428 278 S HA 0.060 4.529 4.470 -0.002 0.000 0.230 278 S C 1.877 176.462 174.600 -0.026 0.000 1.014 278 S CA 0.969 59.150 58.200 -0.032 0.000 0.957 278 S CB -0.234 62.926 63.200 -0.066 0.000 0.784 278 S HN 1.201 nan 8.310 nan 0.000 0.499 279 G N 0.611 109.399 108.800 -0.022 0.000 2.180 279 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.263 279 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.263 279 G C 0.384 175.269 174.900 -0.024 0.000 0.989 279 G CA 0.777 45.868 45.100 -0.016 0.000 0.692 279 G HN 0.595 nan 8.290 nan 0.000 0.526 280 L N 0.072 121.272 121.223 -0.039 0.000 2.546 280 L HA 0.686 5.025 4.340 -0.002 0.000 0.182 280 L C 1.353 178.192 176.870 -0.052 0.000 1.167 280 L CA 2.396 57.210 54.840 -0.044 0.000 0.845 280 L CB 0.191 42.218 42.059 -0.052 0.000 1.134 280 L HN 0.999 nan 8.230 nan 0.000 0.500 281 S N -1.977 113.677 115.700 -0.077 0.000 2.661 281 S HA 0.265 4.734 4.470 -0.002 0.000 0.268 281 S C -0.237 174.286 174.600 -0.128 0.000 1.162 281 S CA -0.124 58.028 58.200 -0.080 0.000 0.817 281 S CB 0.433 63.591 63.200 -0.070 0.000 1.141 281 S HN 0.346 nan 8.310 nan 0.000 0.477 282 N N -0.029 118.608 118.700 -0.104 0.000 2.282 282 N HA 0.095 4.834 4.740 -0.002 0.000 0.185 282 N C -0.317 175.104 175.510 -0.149 0.000 1.099 282 N CA 0.164 53.138 53.050 -0.126 0.000 0.878 282 N CB -0.478 38.000 38.487 -0.014 0.000 0.993 282 N HN 0.726 nan 8.380 nan 0.000 0.481 283 D N 0.117 120.456 120.400 -0.103 0.000 2.358 283 D HA 0.079 4.718 4.640 -0.002 0.000 0.258 283 D C 0.229 176.455 176.300 -0.123 0.000 1.223 283 D CA -0.359 53.620 54.000 -0.035 0.000 0.886 283 D CB 0.227 41.018 40.800 -0.015 0.000 1.120 283 D HN -0.049 nan 8.370 nan 0.000 0.482 284 F N 2.510 122.407 119.950 -0.089 0.000 2.365 284 F HA 0.024 4.549 4.527 -0.003 0.000 0.300 284 F C 2.393 178.143 175.800 -0.084 0.000 1.090 284 F CA 0.537 58.463 58.000 -0.124 0.000 1.408 284 F CB -0.123 38.757 39.000 -0.201 0.000 1.060 284 F HN 0.411 nan 8.300 nan 0.000 0.534 285 R N 0.559 121.104 120.500 0.076 0.000 2.055 285 R HA -0.103 4.236 4.340 -0.002 0.000 0.226 285 R C 1.908 178.206 176.300 -0.004 0.000 1.135 285 R CA 1.719 57.839 56.100 0.034 0.000 0.959 285 R CB -0.328 29.988 30.300 0.027 0.000 0.854 285 R HN 0.048 nan 8.270 nan 0.000 0.431 286 D N 0.760 121.146 120.400 -0.023 0.000 2.149 286 D HA -0.193 4.446 4.640 -0.002 0.000 0.198 286 D C 1.963 178.230 176.300 -0.055 0.000 0.990 286 D CA 1.213 55.191 54.000 -0.038 0.000 0.839 286 D CB -0.133 40.640 40.800 -0.045 0.000 0.948 286 D HN 0.308 nan 8.370 nan 0.000 0.460 287 L N 0.495 121.661 121.223 -0.095 0.000 2.093 287 L HA -0.173 4.166 4.340 -0.002 0.000 0.208 287 L C 2.209 179.043 176.870 -0.059 0.000 1.085 287 L CA 1.012 55.785 54.840 -0.113 0.000 0.755 287 L CB -0.288 41.632 42.059 -0.232 0.000 0.904 287 L HN -0.063 nan 8.230 nan 0.000 0.435 288 D N 0.007 120.389 120.400 -0.030 0.000 2.144 288 D HA -0.236 4.403 4.640 -0.002 0.000 0.199 288 D C 2.099 178.398 176.300 -0.003 0.000 0.984 288 D CA 1.214 55.215 54.000 0.001 0.000 0.834 288 D CB 0.187 41.000 40.800 0.023 0.000 0.955 288 D HN 0.254 nan 8.370 nan 0.000 0.465 289 E N -0.516 119.678 120.200 -0.009 0.000 2.028 289 E HA -0.150 4.199 4.350 -0.002 0.000 0.191 289 E C 2.051 178.644 176.600 -0.011 0.000 0.988 289 E CA 0.870 57.265 56.400 -0.008 0.000 0.799 289 E CB -0.161 29.533 29.700 -0.010 0.000 0.755 289 E HN 0.283 nan 8.360 nan 0.000 0.447 290 A N 1.503 124.312 122.820 -0.019 0.000 1.892 290 A HA -0.212 4.106 4.320 -0.002 0.000 0.218 290 A C 2.403 179.978 177.584 -0.014 0.000 1.188 290 A CA 2.182 54.207 52.037 -0.020 0.000 0.631 290 A CB -0.940 18.043 19.000 -0.030 0.000 0.822 290 A HN 0.421 nan 8.150 nan 0.000 0.447 291 A N 0.474 123.285 122.820 -0.014 0.000 1.859 291 A HA -0.194 4.125 4.320 -0.002 0.000 0.217 291 A C 2.526 180.110 177.584 -0.000 0.000 1.198 291 A CA 3.011 55.045 52.037 -0.005 0.000 0.629 291 A CB -1.338 17.663 19.000 0.001 0.000 0.830 291 A HN 1.154 nan 8.150 nan 0.000 0.446 292 S N -0.014 115.687 115.700 0.002 0.000 2.419 292 S HA -0.160 4.309 4.470 -0.002 0.000 0.235 292 S C 1.433 176.034 174.600 0.000 0.000 1.019 292 S CA 1.579 59.781 58.200 0.003 0.000 0.982 292 S CB -0.381 62.821 63.200 0.004 0.000 0.789 292 S HN 0.627 nan 8.310 nan 0.000 0.490 293 K N 0.962 121.360 120.400 -0.003 0.000 2.458 293 K HA 0.297 4.616 4.320 -0.002 0.000 0.194 293 K C 0.999 177.597 176.600 -0.004 0.000 1.024 293 K CA 0.352 56.637 56.287 -0.004 0.000 1.108 293 K CB 0.021 32.517 32.500 -0.006 0.000 0.846 293 K HN 0.558 nan 8.250 nan 0.000 0.518 294 G N 1.953 110.751 108.800 -0.003 0.000 2.138 294 G HA2 -0.204 3.754 3.960 -0.002 0.000 0.193 294 G HA3 -0.204 3.754 3.960 -0.002 0.000 0.193 294 G C -0.484 174.413 174.900 -0.004 0.000 0.998 294 G CA -0.564 44.535 45.100 -0.003 0.000 0.668 294 G HN 0.311 nan 8.290 nan 0.000 0.516 295 N N 0.338 119.034 118.700 -0.006 0.000 2.500 295 N HA 0.372 5.111 4.740 -0.002 0.000 0.236 295 N C 1.492 176.998 175.510 -0.007 0.000 1.022 295 N CA -0.539 52.506 53.050 -0.009 0.000 0.935 295 N CB 1.091 39.569 38.487 -0.014 0.000 1.147 295 N HN 0.262 nan 8.380 nan 0.000 0.512 296 R N 3.824 124.321 120.500 -0.004 0.000 2.083 296 R HA -0.024 4.315 4.340 -0.002 0.000 0.237 296 R C 1.378 177.677 176.300 -0.002 0.000 1.137 296 R CA 1.671 57.771 56.100 -0.001 0.000 0.951 296 R CB -0.055 30.244 30.300 -0.001 0.000 0.851 296 R HN 0.398 nan 8.270 nan 0.000 0.434 297 K N 0.315 120.712 120.400 -0.005 0.000 2.044 297 K HA -0.119 4.200 4.320 -0.002 0.000 0.210 297 K C 1.998 178.590 176.600 -0.012 0.000 1.049 297 K CA 1.802 58.086 56.287 -0.006 0.000 0.927 297 K CB -0.716 31.778 32.500 -0.010 0.000 0.713 297 K HN 0.346 nan 8.250 nan 0.000 0.443 298 A N 1.265 124.072 122.820 -0.022 0.000 1.898 298 A HA -0.181 4.138 4.320 -0.002 0.000 0.216 298 A C 2.214 179.788 177.584 -0.017 0.000 1.181 298 A CA 1.809 53.824 52.037 -0.037 0.000 0.620 298 A CB -0.391 18.583 19.000 -0.044 0.000 0.819 298 A HN 0.360 nan 8.150 nan 0.000 0.442 299 E N 0.165 120.363 120.200 -0.003 0.000 2.038 299 E HA -0.217 4.132 4.350 -0.002 0.000 0.195 299 E C 1.780 178.397 176.600 0.028 0.000 1.000 299 E CA 1.708 58.116 56.400 0.013 0.000 0.803 299 E CB -0.589 29.117 29.700 0.010 0.000 0.750 299 E HN 0.397 nan 8.360 nan 0.000 0.448 300 L N 0.249 121.485 121.223 0.022 0.000 2.083 300 L HA -0.026 4.312 4.340 -0.002 0.000 0.209 300 L C 2.234 179.140 176.870 0.059 0.000 1.083 300 L CA 2.215 57.074 54.840 0.033 0.000 0.752 300 L CB -1.077 40.994 42.059 0.020 0.000 0.899 300 L HN 0.228 nan 8.230 nan 0.000 0.433 301 A N -0.185 122.660 122.820 0.042 0.000 1.859 301 A HA -0.228 4.091 4.320 -0.002 0.000 0.217 301 A C 2.235 179.895 177.584 0.127 0.000 1.198 301 A CA 2.320 54.388 52.037 0.053 0.000 0.629 301 A CB -1.097 17.883 19.000 -0.032 0.000 0.830 301 A HN 0.502 nan 8.150 nan 0.000 0.446 302 L N -1.153 120.131 121.223 0.103 0.000 2.131 302 L HA -0.183 4.156 4.340 -0.002 0.000 0.210 302 L C 2.570 179.597 176.870 0.263 0.000 1.092 302 L CA 1.525 56.488 54.840 0.205 0.000 0.759 302 L CB -0.584 41.556 42.059 0.134 0.000 0.903 302 L HN 0.497 nan 8.230 nan 0.000 0.435 303 E N 0.587 120.891 120.200 0.173 0.000 2.051 303 E HA -0.206 4.142 4.350 -0.002 0.000 0.192 303 E C 2.311 179.035 176.600 0.207 0.000 0.991 303 E CA 1.182 57.676 56.400 0.156 0.000 0.799 303 E CB -0.022 29.724 29.700 0.077 0.000 0.748 303 E HN 0.434 nan 8.360 nan 0.000 0.449 304 I N 0.242 120.934 120.570 0.202 0.000 2.226 304 I HA -0.250 3.919 4.170 -0.002 0.000 0.245 304 I C 2.177 178.476 176.117 0.303 0.000 1.100 304 I CA 0.816 62.255 61.300 0.232 0.000 1.374 304 I CB -0.220 37.894 38.000 0.190 0.000 1.057 304 I HN 0.142 nan 8.210 nan 0.000 0.413 305 F N 1.823 121.905 119.950 0.221 0.000 2.051 305 F HA -0.221 4.305 4.527 -0.001 0.000 0.296 305 F C 2.548 178.483 175.800 0.226 0.000 1.122 305 F CA 1.674 59.826 58.000 0.253 0.000 1.201 305 F CB -0.365 38.854 39.000 0.364 0.000 0.978 305 F HN -0.014 nan 8.300 nan 0.000 0.472 306 A N -0.855 122.194 122.820 0.382 0.000 1.978 306 A HA -0.266 4.052 4.320 -0.002 0.000 0.220 306 A C 2.067 179.742 177.584 0.152 0.000 1.170 306 A CA 1.774 53.963 52.037 0.253 0.000 0.636 306 A CB -1.607 17.565 19.000 0.287 0.000 0.810 306 A HN 0.684 nan 8.150 nan 0.000 0.448 307 Y N 0.487 120.820 120.300 0.055 0.000 2.220 307 Y HA -0.085 4.464 4.550 -0.002 0.000 0.291 307 Y C 2.211 178.110 175.900 -0.002 0.000 1.129 307 Y CA 1.926 60.045 58.100 0.031 0.000 1.161 307 Y CB -0.172 38.313 38.460 0.040 0.000 0.997 307 Y HN 0.224 nan 8.280 nan 0.000 0.522 308 K N -0.629 119.741 120.400 -0.050 0.000 2.057 308 K HA -0.121 4.198 4.320 -0.002 0.000 0.207 308 K C 1.978 178.524 176.600 -0.090 0.000 1.049 308 K CA 1.601 57.818 56.287 -0.117 0.000 0.931 308 K CB -0.422 32.071 32.500 -0.011 0.000 0.714 308 K HN 0.211 nan 8.250 nan 0.000 0.440 309 V N 1.896 121.710 119.914 -0.167 0.000 2.515 309 V HA -0.222 3.897 4.120 -0.002 0.000 0.250 309 V C 2.358 178.428 176.094 -0.040 0.000 1.058 309 V CA 1.499 63.733 62.300 -0.110 0.000 1.064 309 V CB -0.395 31.323 31.823 -0.175 0.000 0.675 309 V HN 0.334 nan 8.190 nan 0.000 0.461 310 K N 0.530 120.888 120.400 -0.069 0.000 2.002 310 K HA -0.222 4.097 4.320 -0.002 0.000 0.209 310 K C 2.251 178.768 176.600 -0.139 0.000 1.048 310 K CA 1.643 57.892 56.287 -0.064 0.000 0.930 310 K CB -0.134 32.329 32.500 -0.062 0.000 0.714 310 K HN 0.392 nan 8.250 nan 0.000 0.438 311 K N -0.253 119.977 120.400 -0.284 0.000 2.032 311 K HA -0.168 4.151 4.320 -0.002 0.000 0.209 311 K C 2.110 178.533 176.600 -0.296 0.000 1.048 311 K CA 1.716 57.802 56.287 -0.335 0.000 0.927 311 K CB -0.315 31.890 32.500 -0.491 0.000 0.712 311 K HN 0.110 nan 8.250 nan 0.000 0.441 312 F N 1.428 121.196 119.950 -0.303 0.000 2.161 312 F HA -0.161 4.365 4.527 -0.002 0.000 0.300 312 F C 2.141 177.710 175.800 -0.385 0.000 1.089 312 F CA 1.110 58.847 58.000 -0.439 0.000 1.282 312 F CB -0.265 38.423 39.000 -0.519 0.000 1.010 312 F HN -0.027 nan 8.300 nan 0.000 0.485 313 I N -0.830 119.710 120.570 -0.049 0.000 2.286 313 I HA -0.247 3.922 4.170 -0.002 0.000 0.248 313 I C 2.658 178.770 176.117 -0.008 0.000 1.115 313 I CA 1.464 62.750 61.300 -0.024 0.000 1.392 313 I CB -1.024 36.973 38.000 -0.005 0.000 1.065 313 I HN 0.186 nan 8.210 nan 0.000 0.418 314 G N -0.112 108.657 108.800 -0.052 0.000 2.394 314 G HA2 -0.213 3.745 3.960 -0.002 0.000 0.215 314 G HA3 -0.213 3.745 3.960 -0.002 0.000 0.215 314 G C 1.492 176.376 174.900 -0.026 0.000 1.165 314 G CA 0.414 45.489 45.100 -0.041 0.000 0.784 314 G HN 0.377 nan 8.290 nan 0.000 0.535 315 E N -0.397 119.754 120.200 -0.082 0.000 2.012 315 E HA -0.187 4.161 4.350 -0.002 0.000 0.197 315 E C 2.061 178.785 176.600 0.206 0.000 1.007 315 E CA 1.029 57.414 56.400 -0.025 0.000 0.816 315 E CB -0.241 29.334 29.700 -0.209 0.000 0.762 315 E HN 0.415 nan 8.360 nan 0.000 0.451 316 Y N 0.754 121.074 120.300 0.033 0.000 2.569 316 Y HA -0.055 4.494 4.550 -0.002 0.000 0.293 316 Y C 2.484 178.395 175.900 0.018 0.000 1.144 316 Y CA 0.600 58.724 58.100 0.042 0.000 1.321 316 Y CB -0.582 37.920 38.460 0.069 0.000 0.982 316 Y HN 0.051 nan 8.280 nan 0.000 0.558 317 S N -0.445 115.351 115.700 0.159 0.000 2.406 317 S HA -0.039 4.430 4.470 -0.002 0.000 0.228 317 S C 2.286 176.921 174.600 0.059 0.000 1.020 317 S CA 0.766 59.016 58.200 0.084 0.000 0.965 317 S CB -0.136 63.093 63.200 0.050 0.000 0.798 317 S HN 0.488 nan 8.310 nan 0.000 0.488 318 A N 0.825 123.682 122.820 0.062 0.000 1.970 318 A HA 0.089 4.408 4.320 -0.002 0.000 0.216 318 A C 2.215 179.820 177.584 0.035 0.000 1.170 318 A CA 0.774 52.833 52.037 0.036 0.000 0.645 318 A CB -0.584 18.432 19.000 0.027 0.000 0.816 318 A HN 0.319 nan 8.150 nan 0.000 0.447 319 V N 0.243 120.189 119.914 0.054 0.000 2.295 319 V HA -0.222 3.897 4.120 -0.002 0.000 0.246 319 V C 2.339 178.434 176.094 0.002 0.000 1.049 319 V CA 1.948 64.257 62.300 0.015 0.000 1.024 319 V CB -0.667 31.128 31.823 -0.047 0.000 0.648 319 V HN 0.569 nan 8.190 nan 0.000 0.447 320 L N 0.125 121.355 121.223 0.011 0.000 2.554 320 L HA 0.153 4.492 4.340 -0.002 0.000 0.226 320 L C 1.095 177.973 176.870 0.014 0.000 1.137 320 L CA 0.516 55.361 54.840 0.008 0.000 0.863 320 L CB -0.597 41.473 42.059 0.018 0.000 0.985 320 L HN 0.584 nan 8.230 nan 0.000 0.451 321 N N 1.363 120.073 118.700 0.016 0.000 2.738 321 N HA -0.146 4.593 4.740 -0.002 0.000 0.249 321 N C -0.024 175.494 175.510 0.014 0.000 1.047 321 N CA 0.926 53.983 53.050 0.012 0.000 0.707 321 N CB -1.057 37.432 38.487 0.005 0.000 0.937 321 N HN 0.564 nan 8.380 nan 0.000 0.545 322 G N -1.249 107.563 108.800 0.020 0.000 3.445 322 G HA2 0.484 4.443 3.960 -0.002 0.000 0.686 322 G HA3 0.484 4.443 3.960 -0.002 0.000 0.686 322 G C -0.143 174.771 174.900 0.023 0.000 1.113 322 G CA 0.111 45.222 45.100 0.019 0.000 0.974 322 G HN 1.179 nan 8.290 nan 0.000 0.492 323 A N 1.924 124.761 122.820 0.027 0.000 2.293 323 A HA 0.780 5.099 4.320 -0.002 0.000 0.302 323 A C 0.991 178.588 177.584 0.020 0.000 1.119 323 A CA 0.127 52.182 52.037 0.031 0.000 0.823 323 A CB 0.724 19.747 19.000 0.039 0.000 1.097 323 A HN 0.559 nan 8.150 nan 0.000 0.491 324 D N 0.168 120.584 120.400 0.027 0.000 2.271 324 D HA 0.338 4.977 4.640 -0.002 0.000 0.206 324 D C 0.591 176.886 176.300 -0.010 0.000 0.967 324 D CA 1.760 55.774 54.000 0.022 0.000 0.867 324 D CB 0.366 41.196 40.800 0.049 0.000 0.960 324 D HN 0.738 nan 8.370 nan 0.000 0.509 325 A N -0.292 122.521 122.820 -0.012 0.000 2.612 325 A HA 0.566 4.885 4.320 -0.002 0.000 0.293 325 A C -1.527 176.032 177.584 -0.042 0.000 1.075 325 A CA -0.572 51.406 52.037 -0.099 0.000 0.680 325 A CB 1.597 20.530 19.000 -0.113 0.000 1.279 325 A HN -0.129 nan 8.150 nan 0.000 0.411 326 V N 1.212 121.081 119.914 -0.076 0.000 2.444 326 V HA 0.507 4.626 4.120 -0.002 0.000 0.294 326 V C -0.532 175.556 176.094 -0.011 0.000 1.022 326 V CA -0.557 61.718 62.300 -0.042 0.000 0.850 326 V CB 1.439 33.254 31.823 -0.015 0.000 0.992 326 V HN 0.697 nan 8.190 nan 0.000 0.426 327 V N 5.701 125.607 119.914 -0.012 0.000 2.398 327 V HA 0.509 4.627 4.120 -0.002 0.000 0.286 327 V C -0.608 175.458 176.094 -0.048 0.000 1.026 327 V CA -0.376 61.982 62.300 0.096 0.000 0.868 327 V CB 1.433 33.356 31.823 0.167 0.000 0.982 327 V HN 0.661 nan 8.190 nan 0.000 0.443 328 F N 3.174 123.180 119.950 0.093 0.000 2.427 328 F HA 0.703 5.229 4.527 -0.002 0.000 0.346 328 F C 0.539 176.354 175.800 0.026 0.000 1.120 328 F CA 0.031 58.063 58.000 0.055 0.000 1.033 328 F CB 2.136 41.161 39.000 0.041 0.000 1.126 328 F HN 0.512 nan 8.300 nan 0.000 0.462 329 T N 1.658 116.284 114.554 0.119 0.000 2.647 329 T HA 0.785 5.133 4.350 -0.002 0.000 0.295 329 T C -0.898 173.691 174.700 -0.184 0.000 1.126 329 T CA 0.236 62.329 62.100 -0.011 0.000 1.040 329 T CB 1.040 69.887 68.868 -0.035 0.000 1.472 329 T HN 1.471 nan 8.240 nan 0.000 0.500 330 A N -0.880 121.753 122.820 -0.312 0.000 5.551 330 A HA 0.192 4.510 4.320 -0.002 0.000 0.463 330 A C 1.348 178.783 177.584 -0.248 0.000 1.540 330 A CA 0.867 52.613 52.037 -0.484 0.000 0.523 330 A CB -1.967 16.417 19.000 -1.028 0.000 2.585 330 A HN 2.117 nan 8.150 nan 0.000 0.451 331 G N -0.640 108.031 108.800 -0.215 0.000 2.719 331 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.219 331 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.219 331 G C 1.444 176.276 174.900 -0.113 0.000 1.234 331 G CA 2.254 47.277 45.100 -0.127 0.000 0.788 331 G HN 1.234 nan 8.290 nan 0.000 0.619 332 I N 0.981 121.459 120.570 -0.153 0.000 2.110 332 I HA -0.030 4.139 4.170 -0.002 0.000 0.236 332 I C 3.171 179.254 176.117 -0.056 0.000 1.068 332 I CA 1.119 62.333 61.300 -0.144 0.000 1.333 332 I CB -0.954 36.864 38.000 -0.302 0.000 1.054 332 I HN 0.265 nan 8.210 nan 0.000 0.402 333 G N 0.065 108.865 108.800 -0.000 0.000 2.516 333 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.221 333 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.221 333 G C 1.541 176.476 174.900 0.059 0.000 1.107 333 G CA 0.824 45.993 45.100 0.116 0.000 0.747 333 G HN 0.458 nan 8.290 nan 0.000 0.567 334 E N -0.219 119.978 120.200 -0.005 0.000 2.102 334 E HA 0.004 4.353 4.350 -0.002 0.000 0.190 334 E C 1.955 178.545 176.600 -0.015 0.000 0.971 334 E CA 0.499 56.894 56.400 -0.007 0.000 0.821 334 E CB 0.180 29.859 29.700 -0.035 0.000 0.777 334 E HN 0.345 nan 8.360 nan 0.000 0.460 335 N N -0.200 118.484 118.700 -0.028 0.000 2.463 335 N HA -0.029 4.710 4.740 -0.002 0.000 0.183 335 N C 0.518 176.013 175.510 -0.025 0.000 1.064 335 N CA 0.170 53.205 53.050 -0.024 0.000 0.879 335 N CB 0.527 39.000 38.487 -0.024 0.000 1.148 335 N HN -0.153 nan 8.380 nan 0.000 0.451 336 S N 1.267 116.949 115.700 -0.029 0.000 3.065 336 S HA 0.394 4.863 4.470 -0.002 0.000 0.311 336 S C 1.211 175.787 174.600 -0.040 0.000 1.204 336 S CA -0.381 57.805 58.200 -0.023 0.000 1.040 336 S CB -0.078 63.114 63.200 -0.013 0.000 1.436 336 S HN 0.315 nan 8.310 nan 0.000 0.532 337 A N 3.918 126.714 122.820 -0.039 0.000 2.019 337 A HA -0.041 4.278 4.320 -0.002 0.000 0.219 337 A C 2.425 179.982 177.584 -0.045 0.000 1.164 337 A CA 1.839 53.843 52.037 -0.055 0.000 0.644 337 A CB -1.029 17.948 19.000 -0.038 0.000 0.805 337 A HN 0.815 nan 8.150 nan 0.000 0.449 338 S N 0.036 115.725 115.700 -0.018 0.000 2.380 338 S HA -0.168 4.301 4.470 -0.002 0.000 0.217 338 S C 1.923 176.533 174.600 0.016 0.000 1.036 338 S CA 1.621 59.823 58.200 0.003 0.000 1.050 338 S CB -0.451 62.760 63.200 0.019 0.000 1.016 338 S HN 0.380 nan 8.310 nan 0.000 0.419 339 I N 2.244 122.836 120.570 0.037 0.000 2.194 339 I HA -0.188 3.980 4.170 -0.002 0.000 0.246 339 I C 2.675 178.819 176.117 0.045 0.000 1.093 339 I CA 1.650 63.004 61.300 0.089 0.000 1.355 339 I CB -1.601 36.468 38.000 0.115 0.000 1.046 339 I HN 0.434 nan 8.210 nan 0.000 0.413 340 R N 0.583 121.039 120.500 -0.074 0.000 2.105 340 R HA -0.221 4.117 4.340 -0.002 0.000 0.239 340 R C 2.228 178.432 176.300 -0.161 0.000 1.135 340 R CA 1.393 57.338 56.100 -0.258 0.000 0.967 340 R CB -0.406 29.621 30.300 -0.455 0.000 0.861 340 R HN 0.178 nan 8.270 nan 0.000 0.442 341 K N 1.427 121.777 120.400 -0.084 0.000 2.147 341 K HA -0.126 4.193 4.320 -0.002 0.000 0.205 341 K C 1.892 178.495 176.600 0.005 0.000 1.049 341 K CA 1.493 57.755 56.287 -0.041 0.000 0.936 341 K CB -0.050 32.437 32.500 -0.022 0.000 0.722 341 K HN 0.072 nan 8.250 nan 0.000 0.446 342 R N -0.285 120.239 120.500 0.039 0.000 2.075 342 R HA 0.041 4.380 4.340 -0.002 0.000 0.232 342 R C 2.341 178.699 176.300 0.097 0.000 1.126 342 R CA 1.652 57.801 56.100 0.082 0.000 0.963 342 R CB -0.325 30.051 30.300 0.126 0.000 0.858 342 R HN 0.221 nan 8.270 nan 0.000 0.435 343 I N 0.586 121.214 120.570 0.096 0.000 2.286 343 I HA -0.227 3.941 4.170 -0.002 0.000 0.245 343 I C 1.819 178.001 176.117 0.108 0.000 1.104 343 I CA 1.212 62.588 61.300 0.128 0.000 1.397 343 I CB -0.088 38.036 38.000 0.207 0.000 1.072 343 I HN 0.113 nan 8.210 nan 0.000 0.417 344 L N -0.181 121.076 121.223 0.056 0.000 2.492 344 L HA 0.040 4.379 4.340 -0.002 0.000 0.223 344 L C 0.728 177.623 176.870 0.041 0.000 1.132 344 L CA 0.198 55.070 54.840 0.053 0.000 0.850 344 L CB -0.652 41.407 42.059 -0.001 0.000 0.966 344 L HN 0.093 nan 8.230 nan 0.000 0.454 345 T N 0.963 115.541 114.554 0.040 0.000 2.870 345 T HA 0.352 4.701 4.350 -0.002 0.000 0.300 345 T C 0.932 175.660 174.700 0.046 0.000 0.989 345 T CA 0.659 62.781 62.100 0.037 0.000 1.139 345 T CB 0.885 69.775 68.868 0.037 0.000 0.920 345 T HN 0.516 nan 8.240 nan 0.000 0.537 346 G N 3.069 111.891 108.800 0.037 0.000 2.291 346 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.271 346 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.271 346 G C 0.265 175.187 174.900 0.037 0.000 1.099 346 G CA -0.294 44.828 45.100 0.038 0.000 0.919 346 G HN 0.730 nan 8.290 nan 0.000 0.496 347 L N 0.021 121.263 121.223 0.032 0.000 3.333 347 L HA 0.204 4.543 4.340 -0.002 0.000 0.299 347 L C 1.816 178.699 176.870 0.022 0.000 1.256 347 L CA 0.320 55.178 54.840 0.029 0.000 1.037 347 L CB 0.210 42.291 42.059 0.037 0.000 1.423 347 L HN 0.387 nan 8.230 nan 0.000 0.605 348 D N 0.224 120.635 120.400 0.019 0.000 2.219 348 D HA -0.131 4.508 4.640 -0.002 0.000 0.205 348 D C 1.819 178.126 176.300 0.012 0.000 0.970 348 D CA 1.213 55.221 54.000 0.014 0.000 0.851 348 D CB 0.072 40.880 40.800 0.012 0.000 0.943 348 D HN 0.278 nan 8.370 nan 0.000 0.488 349 G N 2.155 110.963 108.800 0.013 0.000 2.442 349 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.219 349 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.219 349 G C 1.753 176.659 174.900 0.010 0.000 1.141 349 G CA 1.008 46.114 45.100 0.011 0.000 0.763 349 G HN 0.548 nan 8.290 nan 0.000 0.554 350 I N -2.471 118.106 120.570 0.011 0.000 3.858 350 I HA 0.526 4.694 4.170 -0.002 0.000 0.325 350 I C 1.105 177.228 176.117 0.010 0.000 1.403 350 I CA 0.088 61.394 61.300 0.010 0.000 1.169 350 I CB -0.278 37.728 38.000 0.011 0.000 1.077 350 I HN 0.164 nan 8.210 nan 0.000 0.403 351 G N 2.506 111.311 108.800 0.009 0.000 2.272 351 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.280 351 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.280 351 G C -0.314 174.588 174.900 0.004 0.000 1.067 351 G CA 0.136 45.239 45.100 0.005 0.000 0.902 351 G HN 0.560 nan 8.290 nan 0.000 0.500 352 I N -0.246 120.329 120.570 0.009 0.000 2.447 352 I HA 0.498 4.667 4.170 -0.002 0.000 0.287 352 I C 0.034 176.158 176.117 0.011 0.000 1.023 352 I CA -0.663 60.643 61.300 0.011 0.000 1.083 352 I CB 1.914 39.930 38.000 0.026 0.000 1.245 352 I HN -0.013 nan 8.210 nan 0.000 0.434 353 K N 7.077 127.479 120.400 0.004 0.000 2.469 353 K HA 0.716 5.034 4.320 -0.002 0.000 0.254 353 K C -1.246 175.352 176.600 -0.003 0.000 0.939 353 K CA -0.807 55.482 56.287 0.003 0.000 0.812 353 K CB 3.485 35.986 32.500 0.002 0.000 1.301 353 K HN 0.567 nan 8.250 nan 0.000 0.433 354 I N -1.849 118.718 120.570 -0.005 0.000 2.608 354 I HA 0.378 4.547 4.170 -0.002 0.000 0.295 354 I C -0.617 175.495 176.117 -0.009 0.000 1.049 354 I CA -0.744 60.549 61.300 -0.012 0.000 1.063 354 I CB 2.062 40.046 38.000 -0.027 0.000 1.248 354 I HN 0.410 nan 8.210 nan 0.000 0.424 355 D N 4.553 124.949 120.400 -0.006 0.000 2.402 355 D HA 0.062 4.701 4.640 -0.002 0.000 0.235 355 D C 0.454 176.750 176.300 -0.007 0.000 1.226 355 D CA 0.207 54.206 54.000 -0.002 0.000 0.918 355 D CB 0.906 41.709 40.800 0.004 0.000 1.043 355 D HN 0.656 nan 8.370 nan 0.000 0.506 356 D N 2.216 122.612 120.400 -0.008 0.000 2.292 356 D HA -0.191 4.448 4.640 -0.002 0.000 0.205 356 D C 1.423 177.718 176.300 -0.009 0.000 0.994 356 D CA 1.144 55.138 54.000 -0.011 0.000 0.897 356 D CB 0.495 41.291 40.800 -0.007 0.000 0.907 356 D HN 0.467 nan 8.370 nan 0.000 0.467 357 E N -0.076 120.122 120.200 -0.004 0.000 2.086 357 E HA -0.024 4.325 4.350 -0.002 0.000 0.190 357 E C 1.877 178.477 176.600 -0.001 0.000 0.975 357 E CA 0.487 56.886 56.400 -0.002 0.000 0.813 357 E CB -0.112 29.589 29.700 0.001 0.000 0.768 357 E HN 0.236 nan 8.360 nan 0.000 0.457 358 K N 1.073 121.474 120.400 0.002 0.000 2.211 358 K HA -0.110 4.208 4.320 -0.002 0.000 0.203 358 K C 1.768 178.367 176.600 -0.000 0.000 1.050 358 K CA 0.804 57.094 56.287 0.006 0.000 0.945 358 K CB -0.004 32.505 32.500 0.015 0.000 0.732 358 K HN -0.081 nan 8.250 nan 0.000 0.451 359 N N 1.187 119.880 118.700 -0.012 0.000 2.520 359 N HA -0.113 4.626 4.740 -0.002 0.000 0.185 359 N C 0.856 176.349 175.510 -0.028 0.000 1.068 359 N CA 1.178 54.210 53.050 -0.030 0.000 0.911 359 N CB 0.219 38.678 38.487 -0.047 0.000 0.961 359 N HN 0.121 nan 8.380 nan 0.000 0.446 360 K N -0.374 120.016 120.400 -0.016 0.000 2.305 360 K HA 0.129 4.448 4.320 -0.002 0.000 0.199 360 K C 0.272 176.867 176.600 -0.009 0.000 1.047 360 K CA 0.001 56.280 56.287 -0.013 0.000 0.976 360 K CB 0.298 32.793 32.500 -0.008 0.000 0.765 360 K HN 0.218 nan 8.250 nan 0.000 0.474 361 I N 3.453 124.020 120.570 -0.004 0.000 2.845 361 I HA -0.174 3.994 4.170 -0.002 0.000 0.296 361 I C 1.308 177.424 176.117 -0.001 0.000 1.216 361 I CA 0.148 61.449 61.300 0.001 0.000 1.438 361 I CB 0.304 38.308 38.000 0.008 0.000 1.342 361 I HN 0.244 nan 8.210 nan 0.000 0.577 362 R N 5.443 125.943 120.500 -0.000 0.000 3.213 362 R HA 0.236 4.575 4.340 -0.002 0.000 0.188 362 R C 0.691 176.992 176.300 0.001 0.000 0.931 362 R CA -0.219 55.880 56.100 -0.002 0.000 1.218 362 R CB -0.576 29.722 30.300 -0.003 0.000 0.742 362 R HN 0.647 nan 8.270 nan 0.000 0.484 363 G N 0.606 109.406 108.800 -0.000 0.000 2.469 363 G HA2 0.179 4.137 3.960 -0.002 0.000 0.293 363 G HA3 0.179 4.137 3.960 -0.002 0.000 0.293 363 G C -0.652 174.253 174.900 0.008 0.000 0.982 363 G CA -0.249 44.852 45.100 0.002 0.000 1.401 363 G HN 0.285 nan 8.290 nan 0.000 0.453 364 Q N 1.136 120.946 119.800 0.017 0.000 2.426 364 Q HA 0.143 4.482 4.340 -0.002 0.000 0.278 364 Q C -0.996 175.022 176.000 0.030 0.000 1.007 364 Q CA -0.688 55.126 55.803 0.019 0.000 0.850 364 Q CB 2.140 30.887 28.738 0.016 0.000 1.427 364 Q HN 0.674 nan 8.270 nan 0.000 0.391 365 E N 1.734 121.948 120.200 0.024 0.000 1.985 365 E HA 0.255 4.604 4.350 -0.002 0.000 0.268 365 E C -0.670 175.950 176.600 0.033 0.000 1.219 365 E CA 0.040 56.454 56.400 0.024 0.000 0.942 365 E CB 0.232 29.922 29.700 -0.016 0.000 1.045 365 E HN 0.257 nan 8.360 nan 0.000 0.413 366 I N 2.806 123.423 120.570 0.077 0.000 2.686 366 I HA 0.200 4.369 4.170 -0.002 0.000 0.295 366 I C -1.324 174.901 176.117 0.181 0.000 1.114 366 I CA -0.928 60.429 61.300 0.095 0.000 1.038 366 I CB 2.082 40.119 38.000 0.062 0.000 1.238 366 I HN 0.161 nan 8.210 nan 0.000 0.420 367 D N 6.583 127.110 120.400 0.212 0.000 2.393 367 D HA 0.222 4.861 4.640 -0.002 0.000 0.232 367 D C 0.764 177.136 176.300 0.119 0.000 1.192 367 D CA -0.185 53.979 54.000 0.274 0.000 0.882 367 D CB 0.370 41.367 40.800 0.327 0.000 1.038 367 D HN 0.499 nan 8.370 nan 0.000 0.499 368 I N 1.160 121.778 120.570 0.080 0.000 3.752 368 I HA 0.199 4.368 4.170 -0.002 0.000 0.313 368 I C -0.001 176.118 176.117 0.003 0.000 1.304 368 I CA -0.541 60.777 61.300 0.029 0.000 1.171 368 I CB -0.386 37.616 38.000 0.004 0.000 1.038 368 I HN 0.128 nan 8.210 nan 0.000 0.427 369 S N 0.245 115.944 115.700 -0.002 0.000 2.549 369 S HA 0.542 5.011 4.470 -0.002 0.000 0.297 369 S C 0.434 175.032 174.600 -0.003 0.000 1.115 369 S CA -0.320 57.869 58.200 -0.018 0.000 1.059 369 S CB 1.242 64.407 63.200 -0.059 0.000 1.046 369 S HN 0.414 nan 8.310 nan 0.000 0.506 370 T N 0.134 114.686 114.554 -0.003 0.000 2.932 370 T HA 0.236 4.584 4.350 -0.002 0.000 0.312 370 T C -1.322 173.382 174.700 0.006 0.000 1.071 370 T CA -1.069 61.033 62.100 0.004 0.000 1.128 370 T CB 0.076 68.946 68.868 0.003 0.000 0.984 370 T HN 0.555 nan 8.240 nan 0.000 0.549 371 P HA -0.147 nan 4.420 nan 0.000 0.220 371 P C 0.886 178.194 177.300 0.013 0.000 1.144 371 P CA 1.310 64.420 63.100 0.017 0.000 0.800 371 P CB 0.103 31.814 31.700 0.019 0.000 0.772 372 D N -0.499 119.907 120.400 0.009 0.000 2.354 372 D HA 0.063 4.702 4.640 -0.002 0.000 0.209 372 D C 0.728 177.030 176.300 0.003 0.000 1.015 372 D CA -0.115 53.889 54.000 0.007 0.000 0.867 372 D CB -0.623 40.181 40.800 0.007 0.000 0.933 372 D HN 0.018 nan 8.370 nan 0.000 0.520 373 A N 1.500 124.319 122.820 -0.001 0.000 2.546 373 A HA -0.004 4.315 4.320 -0.002 0.000 0.243 373 A C 1.343 178.921 177.584 -0.010 0.000 1.063 373 A CA -0.105 51.928 52.037 -0.007 0.000 0.757 373 A CB 0.217 19.208 19.000 -0.015 0.000 0.991 373 A HN 0.172 nan 8.150 nan 0.000 0.503 374 K N 1.756 122.152 120.400 -0.006 0.000 2.280 374 K HA 0.010 4.329 4.320 -0.002 0.000 0.202 374 K C -0.169 176.422 176.600 -0.015 0.000 1.047 374 K CA 1.016 57.300 56.287 -0.005 0.000 0.942 374 K CB -0.073 32.426 32.500 -0.000 0.000 0.739 374 K HN 0.527 nan 8.250 nan 0.000 0.457 375 V N 2.865 122.762 119.914 -0.028 0.000 2.487 375 V HA 0.310 4.429 4.120 -0.002 0.000 0.298 375 V C -0.273 175.757 176.094 -0.107 0.000 1.028 375 V CA -1.116 61.153 62.300 -0.052 0.000 0.860 375 V CB 1.526 33.329 31.823 -0.033 0.000 0.991 375 V HN 0.127 nan 8.190 nan 0.000 0.427 376 R N 2.610 122.993 120.500 -0.195 0.000 2.582 376 R HA 0.504 4.842 4.340 -0.002 0.000 0.271 376 R C -0.682 175.330 176.300 -0.479 0.000 1.078 376 R CA -0.343 55.512 56.100 -0.409 0.000 1.127 376 R CB 1.330 31.197 30.300 -0.722 0.000 1.038 376 R HN 0.489 nan 8.270 nan 0.000 0.500 377 V N 4.685 124.321 119.914 -0.464 0.000 2.383 377 V HA 0.226 4.345 4.120 -0.002 0.000 0.264 377 V C -0.716 175.300 176.094 -0.130 0.000 1.001 377 V CA -0.649 61.522 62.300 -0.214 0.000 0.828 377 V CB 0.062 31.878 31.823 -0.012 0.000 1.069 377 V HN 0.434 nan 8.190 nan 0.000 0.451 378 F N 1.771 121.797 119.950 0.127 0.000 2.418 378 F HA 0.462 4.987 4.527 -0.002 0.000 0.341 378 F C 0.588 176.477 175.800 0.148 0.000 1.120 378 F CA -0.876 57.186 58.000 0.104 0.000 1.232 378 F CB 1.008 40.050 39.000 0.071 0.000 1.175 378 F HN 0.087 nan 8.300 nan 0.000 0.569 379 V N 4.932 125.031 119.914 0.308 0.000 2.257 379 V HA 0.311 4.429 4.120 -0.002 0.000 0.269 379 V C -0.082 176.111 176.094 0.165 0.000 1.040 379 V CA -0.418 62.009 62.300 0.212 0.000 0.813 379 V CB 0.082 31.974 31.823 0.115 0.000 1.065 379 V HN 0.503 nan 8.190 nan 0.000 0.457 380 I N 6.403 127.074 120.570 0.168 0.000 2.330 380 I HA 0.383 4.551 4.170 -0.002 0.000 0.289 380 I C -2.419 173.756 176.117 0.095 0.000 1.001 380 I CA -2.134 59.232 61.300 0.109 0.000 1.193 380 I CB 2.088 40.142 38.000 0.090 0.000 1.345 380 I HN 0.321 nan 8.210 nan 0.000 0.461 381 P HA 0.037 nan 4.420 nan 0.000 0.268 381 P C -0.059 177.295 177.300 0.089 0.000 1.205 381 P CA 0.053 63.183 63.100 0.050 0.000 0.771 381 P CB 0.666 32.386 31.700 0.033 0.000 0.858 382 T N 2.225 116.782 114.554 0.006 0.000 2.899 382 T HA 0.252 4.601 4.350 -0.002 0.000 0.284 382 T C 0.193 174.758 174.700 -0.225 0.000 1.004 382 T CA -0.138 61.945 62.100 -0.029 0.000 1.043 382 T CB -0.160 68.655 68.868 -0.089 0.000 1.013 382 T HN 0.261 nan 8.240 nan 0.000 0.518 383 N N 1.710 120.048 118.700 -0.603 0.000 2.711 383 N HA 0.165 4.904 4.740 -0.002 0.000 0.263 383 N C 0.654 175.817 175.510 -0.578 0.000 1.667 383 N CA -0.217 52.417 53.050 -0.693 0.000 0.785 383 N CB 0.595 38.459 38.487 -1.040 0.000 1.231 383 N HN 0.672 nan 8.380 nan 0.000 0.503 384 E N -0.101 119.919 120.200 -0.300 0.000 2.209 384 E HA -0.192 4.157 4.350 -0.002 0.000 0.196 384 E C 0.553 177.061 176.600 -0.153 0.000 0.993 384 E CA 1.265 57.557 56.400 -0.179 0.000 0.819 384 E CB 0.408 30.061 29.700 -0.079 0.000 0.745 384 E HN 0.471 nan 8.360 nan 0.000 0.477 385 E N 0.756 120.861 120.200 -0.157 0.000 2.046 385 E HA -0.150 4.199 4.350 -0.002 0.000 0.190 385 E C 1.873 178.407 176.600 -0.109 0.000 0.982 385 E CA 0.467 56.799 56.400 -0.113 0.000 0.800 385 E CB -0.150 29.492 29.700 -0.097 0.000 0.756 385 E HN 0.065 nan 8.360 nan 0.000 0.449 386 L N 0.532 121.668 121.223 -0.145 0.000 2.131 386 L HA -0.068 4.270 4.340 -0.002 0.000 0.210 386 L C 1.961 178.791 176.870 -0.066 0.000 1.092 386 L CA 1.803 56.586 54.840 -0.095 0.000 0.759 386 L CB -0.748 41.253 42.059 -0.096 0.000 0.903 386 L HN 0.123 nan 8.230 nan 0.000 0.435 387 A N -0.333 122.427 122.820 -0.101 0.000 1.873 387 A HA -0.150 4.169 4.320 -0.002 0.000 0.215 387 A C 2.264 179.830 177.584 -0.030 0.000 1.186 387 A CA 1.945 53.958 52.037 -0.041 0.000 0.616 387 A CB -0.734 18.232 19.000 -0.057 0.000 0.823 387 A HN 0.449 nan 8.150 nan 0.000 0.442 388 I N -0.245 120.296 120.570 -0.049 0.000 2.252 388 I HA -0.263 3.905 4.170 -0.002 0.000 0.245 388 I C 2.995 179.092 176.117 -0.033 0.000 1.102 388 I CA 0.939 62.215 61.300 -0.040 0.000 1.385 388 I CB -0.425 37.543 38.000 -0.054 0.000 1.064 388 I HN 0.374 nan 8.210 nan 0.000 0.414 389 A N 1.147 123.945 122.820 -0.038 0.000 1.883 389 A HA -0.254 4.065 4.320 -0.002 0.000 0.217 389 A C 2.391 179.968 177.584 -0.012 0.000 1.186 389 A CA 1.808 53.829 52.037 -0.027 0.000 0.624 389 A CB -0.660 18.322 19.000 -0.029 0.000 0.822 389 A HN 0.315 nan 8.150 nan 0.000 0.444 390 R N -0.596 119.900 120.500 -0.006 0.000 2.083 390 R HA -0.121 4.218 4.340 -0.002 0.000 0.237 390 R C 2.228 178.535 176.300 0.011 0.000 1.137 390 R CA 1.434 57.538 56.100 0.007 0.000 0.951 390 R CB -0.312 29.998 30.300 0.016 0.000 0.851 390 R HN 0.545 nan 8.270 nan 0.000 0.434 391 E N 0.042 120.248 120.200 0.010 0.000 2.038 391 E HA -0.175 4.174 4.350 -0.002 0.000 0.195 391 E C 2.095 178.704 176.600 0.016 0.000 1.000 391 E CA 1.693 58.103 56.400 0.018 0.000 0.803 391 E CB -0.446 29.263 29.700 0.014 0.000 0.750 391 E HN 0.296 nan 8.360 nan 0.000 0.448 392 T N 1.567 116.124 114.554 0.005 0.000 2.635 392 T HA -0.205 4.144 4.350 -0.002 0.000 0.267 392 T C 1.917 176.625 174.700 0.013 0.000 1.040 392 T CA 1.876 63.980 62.100 0.006 0.000 1.156 392 T CB -0.192 68.671 68.868 -0.010 0.000 0.863 392 T HN 0.160 nan 8.240 nan 0.000 0.430 393 K N 0.470 120.875 120.400 0.008 0.000 2.020 393 K HA -0.232 4.087 4.320 -0.002 0.000 0.212 393 K C 2.350 178.960 176.600 0.017 0.000 1.050 393 K CA 1.865 58.159 56.287 0.011 0.000 0.929 393 K CB -0.153 32.351 32.500 0.007 0.000 0.714 393 K HN 0.138 nan 8.250 nan 0.000 0.443 394 E N 0.811 121.023 120.200 0.020 0.000 2.049 394 E HA -0.189 4.160 4.350 -0.002 0.000 0.198 394 E C 1.908 178.527 176.600 0.031 0.000 1.007 394 E CA 1.484 57.899 56.400 0.025 0.000 0.809 394 E CB -0.173 29.544 29.700 0.029 0.000 0.749 394 E HN 0.253 nan 8.360 nan 0.000 0.450 395 I N 0.178 120.769 120.570 0.036 0.000 2.099 395 I HA -0.265 3.904 4.170 -0.002 0.000 0.239 395 I C 2.403 178.544 176.117 0.040 0.000 1.066 395 I CA 1.086 62.413 61.300 0.044 0.000 1.324 395 I CB -1.439 36.593 38.000 0.053 0.000 1.037 395 I HN 0.059 nan 8.210 nan 0.000 0.401 396 V N 0.844 120.779 119.914 0.035 0.000 2.287 396 V HA -0.259 3.859 4.120 -0.002 0.000 0.248 396 V C 2.468 178.578 176.094 0.026 0.000 1.053 396 V CA 1.779 64.098 62.300 0.032 0.000 1.027 396 V CB -0.877 30.963 31.823 0.027 0.000 0.646 396 V HN 0.418 nan 8.190 nan 0.000 0.447 397 E N -0.210 120.003 120.200 0.022 0.000 2.058 397 E HA -0.233 4.116 4.350 -0.002 0.000 0.194 397 E C 1.884 178.497 176.600 0.020 0.000 0.997 397 E CA 1.719 58.131 56.400 0.019 0.000 0.801 397 E CB -0.278 29.431 29.700 0.016 0.000 0.746 397 E HN 0.502 nan 8.360 nan 0.000 0.450 398 T N 1.107 115.675 114.554 0.024 0.000 3.609 398 T HA -0.022 4.326 4.350 -0.002 0.000 0.245 398 T C -0.752 173.964 174.700 0.026 0.000 0.980 398 T CA -0.065 62.049 62.100 0.024 0.000 0.940 398 T CB -0.521 68.363 68.868 0.027 0.000 1.105 398 T HN 0.109 nan 8.240 nan 0.000 0.627 399 E N 0.000 120.215 120.200 0.025 0.000 2.725 399 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 399 E CA 0.000 56.416 56.400 0.026 0.000 0.976 399 E CB 0.000 29.714 29.700 0.023 0.000 0.812 399 E HN 0.000 nan 8.360 nan 0.000 0.440