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 1g99_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 ETKEIVET 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 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 K N 3.535 123.932 120.400 -0.006 0.000 2.307 2 K HA 0.705 5.025 4.320 -0.000 0.000 0.263 2 K C -1.338 175.259 176.600 -0.005 0.000 0.973 2 K CA -0.788 55.495 56.287 -0.005 0.000 0.846 2 K CB 2.532 35.032 32.500 -0.000 0.000 1.100 2 K HN 0.484 nan 8.250 nan 0.000 0.438 3 V N 4.244 124.153 119.914 -0.009 0.000 2.459 3 V HA 0.286 4.406 4.120 -0.000 0.000 0.295 3 V C -0.680 175.405 176.094 -0.015 0.000 1.029 3 V CA -1.009 61.282 62.300 -0.015 0.000 0.874 3 V CB 1.535 33.346 31.823 -0.020 0.000 0.985 3 V HN 0.551 nan 8.190 nan 0.000 0.438 4 L N 6.620 127.826 121.223 -0.028 0.000 2.275 4 L HA 0.640 4.980 4.340 -0.000 0.000 0.288 4 L C -0.423 176.402 176.870 -0.076 0.000 1.046 4 L CA 0.257 55.081 54.840 -0.028 0.000 0.805 4 L CB 1.523 43.556 42.059 -0.044 0.000 1.193 4 L HN 0.439 nan 8.230 nan 0.000 0.426 5 V N 6.560 126.443 119.914 -0.051 0.000 2.417 5 V HA 0.511 4.631 4.120 -0.000 0.000 0.291 5 V C -0.088 175.957 176.094 -0.081 0.000 1.024 5 V CA -0.574 61.670 62.300 -0.093 0.000 0.861 5 V CB 1.566 33.351 31.823 -0.064 0.000 0.985 5 V HN 0.531 nan 8.190 nan 0.000 0.436 6 I N 4.381 124.840 120.570 -0.185 0.000 2.474 6 I HA 0.506 4.676 4.170 -0.000 0.000 0.294 6 I C -0.366 175.720 176.117 -0.052 0.000 1.005 6 I CA -0.465 60.758 61.300 -0.130 0.000 1.113 6 I CB 2.022 39.842 38.000 -0.300 0.000 1.289 6 I HN 0.594 nan 8.210 nan 0.000 0.436 7 N N 4.775 123.491 118.700 0.027 0.000 2.577 7 N HA 0.544 5.284 4.740 -0.000 0.000 0.275 7 N C -1.295 174.269 175.510 0.090 0.000 1.091 7 N CA -0.244 52.837 53.050 0.052 0.000 0.843 7 N CB 1.872 40.385 38.487 0.042 0.000 1.295 7 N HN 0.707 nan 8.380 nan 0.000 0.530 8 A N 1.693 124.574 122.820 0.101 0.000 2.305 8 A HA 0.843 5.163 4.320 -0.000 0.000 0.322 8 A C 0.507 178.158 177.584 0.113 0.000 1.187 8 A CA -0.305 51.812 52.037 0.134 0.000 0.825 8 A CB 0.817 19.878 19.000 0.103 0.000 1.164 8 A HN 0.590 nan 8.150 nan 0.000 0.498 9 G N -0.226 108.671 108.800 0.161 0.000 2.735 9 G HA2 0.458 4.418 3.960 -0.000 0.000 0.301 9 G HA3 0.458 4.418 3.960 -0.000 0.000 0.301 9 G C 0.833 175.824 174.900 0.152 0.000 1.279 9 G CA 0.298 45.463 45.100 0.109 0.000 1.019 9 G HN 0.617 nan 8.290 nan 0.000 0.497 10 S N -0.452 115.285 115.700 0.061 0.000 2.372 10 S HA -0.175 4.295 4.470 -0.000 0.000 0.227 10 S C 2.100 176.786 174.600 0.143 0.000 1.044 10 S CA 2.187 60.428 58.200 0.068 0.000 1.050 10 S CB -0.206 62.992 63.200 -0.003 0.000 0.901 10 S HN 0.981 nan 8.310 nan 0.000 0.447 11 S N -0.438 115.304 115.700 0.070 0.000 2.937 11 S HA 0.427 4.897 4.470 -0.000 0.000 0.252 11 S C 0.014 174.585 174.600 -0.049 0.000 1.022 11 S CA -0.239 57.958 58.200 -0.005 0.000 1.079 11 S CB 0.467 63.660 63.200 -0.012 0.000 1.035 11 S HN 0.405 nan 8.310 nan 0.000 0.594 12 S N 1.131 116.834 115.700 0.006 0.000 2.697 12 S HA 0.882 5.352 4.470 -0.000 0.000 0.289 12 S C -1.469 173.164 174.600 0.055 0.000 1.149 12 S CA -0.831 57.371 58.200 0.003 0.000 0.850 12 S CB 1.976 65.194 63.200 0.029 0.000 1.151 12 S HN 0.760 nan 8.310 nan 0.000 0.491 13 L N 0.900 122.159 121.223 0.060 0.000 2.737 13 L HA 0.551 4.891 4.340 -0.000 0.000 0.261 13 L C -1.577 175.376 176.870 0.139 0.000 0.949 13 L CA -0.469 54.440 54.840 0.116 0.000 0.952 13 L CB 1.152 43.277 42.059 0.110 0.000 1.337 13 L HN 0.922 nan 8.230 nan 0.000 0.430 14 K N 4.750 125.219 120.400 0.114 0.000 2.130 14 K HA 0.732 5.052 4.320 -0.000 0.000 0.268 14 K C -1.417 175.267 176.600 0.141 0.000 0.983 14 K CA -0.473 55.858 56.287 0.074 0.000 0.893 14 K CB 1.793 34.299 32.500 0.010 0.000 1.066 14 K HN 0.598 nan 8.250 nan 0.000 0.450 15 Y N -1.450 118.835 120.300 -0.025 0.000 2.597 15 Y HA 0.491 5.041 4.550 -0.000 0.000 0.340 15 Y C -1.281 174.598 175.900 -0.034 0.000 1.097 15 Y CA -1.155 56.921 58.100 -0.040 0.000 1.037 15 Y CB 1.614 40.051 38.460 -0.039 0.000 1.305 15 Y HN 0.428 nan 8.280 nan 0.000 0.463 16 Q N 1.869 121.722 119.800 0.087 0.000 2.340 16 Q HA 0.514 4.854 4.340 -0.000 0.000 0.276 16 Q C -2.249 173.804 176.000 0.089 0.000 1.048 16 Q CA -1.067 54.743 55.803 0.012 0.000 0.832 16 Q CB 3.447 32.157 28.738 -0.045 0.000 1.373 16 Q HN 0.814 nan 8.270 nan 0.000 0.409 17 L N 3.822 125.101 121.223 0.092 0.000 2.298 17 L HA 0.586 4.926 4.340 -0.000 0.000 0.284 17 L C -1.526 175.365 176.870 0.035 0.000 1.013 17 L CA -0.081 54.804 54.840 0.075 0.000 0.824 17 L CB 1.052 43.175 42.059 0.106 0.000 1.221 17 L HN 0.555 nan 8.230 nan 0.000 0.418 18 I N 4.109 124.685 120.570 0.009 0.000 2.433 18 I HA 0.312 4.482 4.170 -0.000 0.000 0.292 18 I C -0.664 175.444 176.117 -0.016 0.000 1.001 18 I CA -0.724 60.571 61.300 -0.010 0.000 1.119 18 I CB 1.853 39.840 38.000 -0.022 0.000 1.289 18 I HN 0.499 nan 8.210 nan 0.000 0.438 19 D N 6.926 127.309 120.400 -0.029 0.000 2.316 19 D HA 0.170 4.810 4.640 -0.000 0.000 0.245 19 D C 0.681 176.961 176.300 -0.033 0.000 1.171 19 D CA -0.288 53.691 54.000 -0.035 0.000 0.856 19 D CB 1.181 41.946 40.800 -0.058 0.000 1.090 19 D HN 0.331 nan 8.370 nan 0.000 0.476 20 M N 2.556 122.141 119.600 -0.024 0.000 2.619 20 M HA -0.048 4.432 4.480 -0.000 0.000 0.251 20 M C 1.742 178.029 176.300 -0.020 0.000 1.106 20 M CA 0.453 55.741 55.300 -0.019 0.000 1.086 20 M CB -1.007 31.585 32.600 -0.012 0.000 1.465 20 M HN 0.283 nan 8.290 nan 0.000 0.506 21 T N 2.169 116.708 114.554 -0.026 0.000 2.788 21 T HA -0.116 4.234 4.350 -0.000 0.000 0.268 21 T C 1.297 175.980 174.700 -0.030 0.000 1.044 21 T CA 1.705 63.789 62.100 -0.027 0.000 1.139 21 T CB -0.272 68.577 68.868 -0.032 0.000 0.867 21 T HN 0.700 nan 8.240 nan 0.000 0.454 22 N N -0.541 118.136 118.700 -0.038 0.000 2.116 22 N HA 0.127 4.866 4.740 -0.000 0.000 0.230 22 N C -0.689 174.799 175.510 -0.035 0.000 1.326 22 N CA -0.130 52.897 53.050 -0.038 0.000 0.867 22 N CB 0.652 39.107 38.487 -0.053 0.000 1.174 22 N HN 0.201 nan 8.380 nan 0.000 0.506 23 E N 0.793 120.973 120.200 -0.032 0.000 2.416 23 E HA -0.180 4.170 4.350 -0.000 0.000 0.249 23 E C -1.040 175.539 176.600 -0.035 0.000 1.124 23 E CA 0.406 56.790 56.400 -0.027 0.000 0.732 23 E CB -1.464 28.228 29.700 -0.013 0.000 1.286 23 E HN 0.403 nan 8.360 nan 0.000 0.394 24 S N -0.161 115.508 115.700 -0.053 0.000 2.508 24 S HA 0.589 5.059 4.470 -0.000 0.000 0.284 24 S C 0.025 174.595 174.600 -0.051 0.000 1.192 24 S CA 0.031 58.191 58.200 -0.066 0.000 1.070 24 S CB 1.202 64.330 63.200 -0.121 0.000 1.004 24 S HN 0.418 nan 8.310 nan 0.000 0.493 25 A N 6.013 128.817 122.820 -0.027 0.000 2.437 25 A HA 0.402 4.722 4.320 -0.000 0.000 0.303 25 A C 1.109 178.719 177.584 0.042 0.000 1.324 25 A CA -0.459 51.576 52.037 -0.002 0.000 0.983 25 A CB -0.355 18.641 19.000 -0.007 0.000 1.142 25 A HN 0.991 nan 8.150 nan 0.000 0.541 26 L N 1.658 122.914 121.223 0.055 0.000 2.056 26 L HA 0.086 4.426 4.340 -0.000 0.000 0.207 26 L C 1.287 178.306 176.870 0.247 0.000 1.078 26 L CA 1.375 56.316 54.840 0.169 0.000 0.749 26 L CB -0.300 41.833 42.059 0.123 0.000 0.901 26 L HN 0.750 nan 8.230 nan 0.000 0.433 27 A N -0.845 122.055 122.820 0.133 0.000 2.547 27 A HA 0.667 4.987 4.320 -0.000 0.000 0.297 27 A C -1.290 176.288 177.584 -0.011 0.000 1.056 27 A CA -0.382 51.711 52.037 0.092 0.000 0.688 27 A CB 1.832 20.917 19.000 0.143 0.000 1.282 27 A HN -0.183 nan 8.150 nan 0.000 0.400 28 V N 1.028 120.877 119.914 -0.107 0.000 2.656 28 V HA 0.876 4.996 4.120 -0.000 0.000 0.307 28 V C 0.559 176.377 176.094 -0.460 0.000 1.051 28 V CA 0.315 62.455 62.300 -0.266 0.000 0.893 28 V CB 1.858 33.586 31.823 -0.157 0.000 0.999 28 V HN 1.561 nan 8.190 nan 0.000 0.426 29 G N 2.722 110.962 108.800 -0.934 0.000 2.708 29 G HA2 0.787 4.747 3.960 -0.000 0.000 0.289 29 G HA3 0.787 4.747 3.960 -0.000 0.000 0.289 29 G C -2.207 172.379 174.900 -0.523 0.000 1.416 29 G CA -0.711 43.852 45.100 -0.894 0.000 0.829 29 G HN 0.748 nan 8.290 nan 0.000 0.480 30 L N -0.555 120.589 121.223 -0.132 0.000 2.526 30 L HA 0.672 5.012 4.340 -0.000 0.000 0.263 30 L C -1.121 175.796 176.870 0.078 0.000 0.943 30 L CA -0.526 54.315 54.840 0.002 0.000 0.859 30 L CB 1.542 43.578 42.059 -0.037 0.000 1.313 30 L HN 0.630 nan 8.230 nan 0.000 0.406 31 C N 3.541 122.897 119.300 0.092 0.000 2.303 31 C HA 0.783 5.243 4.460 -0.000 0.000 0.326 31 C C -0.077 174.912 174.990 -0.002 0.000 1.285 31 C CA -0.531 58.512 59.018 0.041 0.000 1.675 31 C CB 0.673 28.425 27.740 0.019 0.000 2.289 31 C HN 0.842 nan 8.230 nan 0.000 0.512 32 E N 0.684 120.874 120.200 -0.016 0.000 2.359 32 E HA 0.561 4.911 4.350 -0.000 0.000 0.266 32 E C -0.433 176.143 176.600 -0.039 0.000 0.920 32 E CA -0.882 55.503 56.400 -0.025 0.000 0.788 32 E CB 0.927 30.618 29.700 -0.015 0.000 1.279 32 E HN 0.534 nan 8.360 nan 0.000 0.438 33 R N 0.419 120.896 120.500 -0.038 0.000 3.525 33 R HA -0.189 4.151 4.340 -0.000 0.000 0.276 33 R C -0.352 175.914 176.300 -0.057 0.000 1.116 33 R CA 0.229 56.306 56.100 -0.039 0.000 0.745 33 R CB -2.007 28.274 30.300 -0.030 0.000 1.185 33 R HN 0.521 nan 8.270 nan 0.000 0.454 34 I N 0.521 121.037 120.570 -0.091 0.000 2.648 34 I HA 0.045 4.215 4.170 -0.000 0.000 0.284 34 I C 1.745 177.811 176.117 -0.084 0.000 1.153 34 I CA 1.479 62.700 61.300 -0.132 0.000 1.426 34 I CB 0.864 38.686 38.000 -0.297 0.000 1.381 34 I HN 0.544 nan 8.210 nan 0.000 0.571 35 G N 5.551 114.315 108.800 -0.060 0.000 2.162 35 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.260 35 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.260 35 G C 0.078 174.965 174.900 -0.022 0.000 0.976 35 G CA 0.175 45.258 45.100 -0.028 0.000 0.655 35 G HN 0.530 nan 8.290 nan 0.000 0.533 36 I N -0.388 120.165 120.570 -0.028 0.000 3.522 36 I HA 0.439 4.608 4.170 -0.000 0.000 0.292 36 I C -0.421 175.683 176.117 -0.023 0.000 1.147 36 I CA -1.260 60.027 61.300 -0.022 0.000 1.032 36 I CB 1.212 39.199 38.000 -0.022 0.000 1.337 36 I HN -0.119 nan 8.210 nan 0.000 0.496 37 D N 1.747 122.135 120.400 -0.019 0.000 2.253 37 D HA 0.210 4.850 4.640 -0.000 0.000 0.249 37 D C -0.569 175.718 176.300 -0.021 0.000 1.049 37 D CA -0.091 53.898 54.000 -0.019 0.000 0.929 37 D CB 0.823 41.614 40.800 -0.016 0.000 1.176 37 D HN 0.450 nan 8.370 nan 0.000 0.437 38 N N 0.268 118.955 118.700 -0.021 0.000 2.756 38 N HA -0.152 4.588 4.740 -0.000 0.000 0.248 38 N C -0.700 174.795 175.510 -0.024 0.000 1.062 38 N CA 0.382 53.419 53.050 -0.022 0.000 0.696 38 N CB -1.398 37.077 38.487 -0.019 0.000 0.946 38 N HN 0.225 nan 8.380 nan 0.000 0.548 39 S N 0.435 116.118 115.700 -0.028 0.000 2.584 39 S HA 0.547 5.016 4.470 -0.000 0.000 0.270 39 S C 0.797 175.380 174.600 -0.029 0.000 1.346 39 S CA -0.168 58.013 58.200 -0.032 0.000 1.018 39 S CB 1.667 64.844 63.200 -0.039 0.000 0.899 39 S HN 0.423 nan 8.310 nan 0.000 0.542 40 I N 1.785 122.339 120.570 -0.027 0.000 2.775 40 I HA 0.563 4.733 4.170 -0.000 0.000 0.295 40 I C -1.709 174.402 176.117 -0.010 0.000 1.287 40 I CA -0.803 60.485 61.300 -0.021 0.000 1.029 40 I CB 1.349 39.337 38.000 -0.021 0.000 1.282 40 I HN 0.702 nan 8.210 nan 0.000 0.426 41 I N 6.158 126.727 120.570 -0.002 0.000 2.465 41 I HA 0.574 4.744 4.170 -0.000 0.000 0.291 41 I C -1.254 174.877 176.117 0.023 0.000 1.014 41 I CA 0.059 61.376 61.300 0.029 0.000 1.093 41 I CB 2.026 40.052 38.000 0.043 0.000 1.267 41 I HN 0.570 nan 8.210 nan 0.000 0.431 42 T N 6.487 121.061 114.554 0.033 0.000 2.861 42 T HA 0.390 4.740 4.350 -0.000 0.000 0.287 42 T C -1.090 173.618 174.700 0.012 0.000 1.003 42 T CA -0.436 61.668 62.100 0.006 0.000 0.977 42 T CB 1.576 70.434 68.868 -0.016 0.000 0.996 42 T HN 0.674 nan 8.240 nan 0.000 0.448 43 Q N 1.874 121.687 119.800 0.020 0.000 2.372 43 Q HA 0.507 4.847 4.340 -0.000 0.000 0.273 43 Q C -1.527 174.486 176.000 0.022 0.000 1.078 43 Q CA -0.925 54.891 55.803 0.023 0.000 0.806 43 Q CB 1.457 30.273 28.738 0.129 0.000 1.332 43 Q HN 0.260 nan 8.270 nan 0.000 0.435 44 K N 3.282 123.675 120.400 -0.013 0.000 2.413 44 K HA 0.349 4.669 4.320 -0.000 0.000 0.257 44 K C -1.316 175.284 176.600 0.001 0.000 0.946 44 K CA -0.408 55.878 56.287 -0.002 0.000 0.823 44 K CB 1.764 34.248 32.500 -0.027 0.000 1.109 44 K HN 0.648 nan 8.250 nan 0.000 0.427 45 K N 2.791 123.179 120.400 -0.021 0.000 2.087 45 K HA 0.141 4.461 4.320 -0.000 0.000 0.255 45 K C 1.394 177.914 176.600 -0.132 0.000 0.988 45 K CA -0.415 55.820 56.287 -0.086 0.000 0.915 45 K CB 0.471 32.843 32.500 -0.213 0.000 1.043 45 K HN 0.411 nan 8.250 nan 0.000 0.457 46 F N 1.151 121.091 119.950 -0.016 0.000 2.192 46 F HA -0.169 4.358 4.527 -0.000 0.000 0.301 46 F C 1.157 176.941 175.800 -0.026 0.000 1.079 46 F CA 1.159 59.146 58.000 -0.022 0.000 1.303 46 F CB -0.494 38.493 39.000 -0.021 0.000 1.024 46 F HN 0.614 nan 8.300 nan 0.000 0.494 47 D N -0.749 119.233 120.400 -0.696 0.000 2.319 47 D HA 0.230 4.870 4.640 -0.000 0.000 0.230 47 D C 1.847 178.014 176.300 -0.221 0.000 1.094 47 D CA 0.419 54.184 54.000 -0.391 0.000 0.856 47 D CB -0.154 40.297 40.800 -0.582 0.000 0.915 47 D HN 0.553 nan 8.370 nan 0.000 0.517 48 G N 0.072 108.774 108.800 -0.163 0.000 2.195 48 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.246 48 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.246 48 G C 0.208 175.064 174.900 -0.072 0.000 0.984 48 G CA -0.013 45.035 45.100 -0.088 0.000 0.633 48 G HN 0.451 nan 8.290 nan 0.000 0.525 49 K N 0.747 121.067 120.400 -0.133 0.000 2.412 49 K HA 0.389 4.709 4.320 -0.000 0.000 0.281 49 K C 0.238 176.926 176.600 0.147 0.000 1.027 49 K CA 0.236 56.497 56.287 -0.043 0.000 0.989 49 K CB 0.860 33.137 32.500 -0.370 0.000 0.935 49 K HN 0.293 nan 8.250 nan 0.000 0.475 50 K N 3.586 124.146 120.400 0.267 0.000 2.292 50 K HA 0.339 4.659 4.320 -0.000 0.000 0.257 50 K C -1.552 175.108 176.600 0.101 0.000 0.940 50 K CA -0.813 55.572 56.287 0.164 0.000 0.811 50 K CB 0.909 33.447 32.500 0.063 0.000 1.120 50 K HN 0.352 nan 8.250 nan 0.000 0.428 51 L N 2.706 123.938 121.223 0.015 0.000 2.346 51 L HA 0.552 4.892 4.340 -0.000 0.000 0.274 51 L C -1.318 175.490 176.870 -0.104 0.000 1.007 51 L CA 0.048 54.778 54.840 -0.183 0.000 0.818 51 L CB 1.752 43.721 42.059 -0.150 0.000 1.284 51 L HN 0.840 nan 8.230 nan 0.000 0.424 52 E N 4.181 124.299 120.200 -0.137 0.000 2.290 52 E HA 0.405 4.755 4.350 -0.000 0.000 0.274 52 E C -1.785 174.763 176.600 -0.087 0.000 0.889 52 E CA -0.805 55.546 56.400 -0.081 0.000 0.760 52 E CB 1.620 31.280 29.700 -0.067 0.000 1.206 52 E HN 0.624 nan 8.360 nan 0.000 0.419 53 K N 5.377 125.742 120.400 -0.058 0.000 2.471 53 K HA 0.303 4.622 4.320 -0.000 0.000 0.252 53 K C -1.362 175.214 176.600 -0.040 0.000 0.938 53 K CA -0.771 55.483 56.287 -0.055 0.000 0.796 53 K CB 0.938 33.408 32.500 -0.050 0.000 1.161 53 K HN 0.382 nan 8.250 nan 0.000 0.425 54 L N 3.785 124.984 121.223 -0.040 0.000 2.255 54 L HA 0.414 4.754 4.340 -0.000 0.000 0.289 54 L C 0.168 177.019 176.870 -0.031 0.000 1.046 54 L CA 0.079 54.899 54.840 -0.033 0.000 0.816 54 L CB 0.475 42.515 42.059 -0.031 0.000 1.197 54 L HN 0.822 nan 8.230 nan 0.000 0.427 55 T N 1.395 115.932 114.554 -0.029 0.000 2.853 55 T HA 0.268 4.618 4.350 -0.000 0.000 0.311 55 T C -1.252 173.431 174.700 -0.028 0.000 1.307 55 T CA -0.605 61.479 62.100 -0.028 0.000 1.019 55 T CB 1.854 70.705 68.868 -0.029 0.000 1.264 55 T HN 0.480 nan 8.240 nan 0.000 0.497 56 D N 1.818 122.203 120.400 -0.026 0.000 2.348 56 D HA 0.411 5.051 4.640 -0.000 0.000 0.253 56 D C -0.409 175.873 176.300 -0.031 0.000 1.161 56 D CA 0.168 54.152 54.000 -0.027 0.000 0.876 56 D CB 0.386 41.173 40.800 -0.022 0.000 1.160 56 D HN 0.336 nan 8.370 nan 0.000 0.459 57 L N 6.347 127.547 121.223 -0.039 0.000 2.408 57 L HA 0.304 4.644 4.340 -0.000 0.000 0.257 57 L C -1.727 175.112 176.870 -0.051 0.000 1.053 57 L CA -1.554 53.256 54.840 -0.050 0.000 0.922 57 L CB 1.602 43.621 42.059 -0.068 0.000 1.261 57 L HN 0.318 nan 8.230 nan 0.000 0.458 58 P HA -0.089 nan 4.420 nan 0.000 0.216 58 P C 0.560 177.850 177.300 -0.016 0.000 1.153 58 P CA 1.108 64.195 63.100 -0.022 0.000 0.848 58 P CB 0.209 31.902 31.700 -0.011 0.000 0.787 59 T N -5.977 108.569 114.554 -0.013 0.000 2.865 59 T HA 0.334 4.684 4.350 -0.000 0.000 0.294 59 T C 0.547 175.249 174.700 0.003 0.000 1.119 59 T CA -0.573 61.542 62.100 0.025 0.000 1.007 59 T CB 0.662 69.562 68.868 0.054 0.000 1.225 59 T HN -0.110 nan 8.240 nan 0.000 0.515 60 H N -0.082 118.983 119.070 -0.008 0.000 2.457 60 H HA 0.068 4.624 4.556 -0.000 0.000 0.297 60 H C 2.169 177.489 175.328 -0.014 0.000 1.092 60 H CA 1.837 57.880 56.048 -0.008 0.000 1.309 60 H CB 0.159 29.919 29.762 -0.004 0.000 1.382 60 H HN 0.609 nan 8.280 nan 0.000 0.535 61 K N 0.456 120.913 120.400 0.096 0.000 2.097 61 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 61 K C 1.065 177.670 176.600 0.008 0.000 1.050 61 K CA 1.526 57.838 56.287 0.043 0.000 0.938 61 K CB 0.185 32.704 32.500 0.031 0.000 0.718 61 K HN 0.315 nan 8.250 nan 0.000 0.442 62 D N 0.554 120.953 120.400 -0.002 0.000 2.117 62 D HA -0.128 4.512 4.640 -0.000 0.000 0.198 62 D C 1.855 178.132 176.300 -0.037 0.000 0.982 62 D CA 1.257 55.245 54.000 -0.021 0.000 0.828 62 D CB -0.127 40.659 40.800 -0.024 0.000 0.967 62 D HN 0.315 nan 8.370 nan 0.000 0.464 63 A N 1.274 124.064 122.820 -0.050 0.000 1.883 63 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 63 A C 2.196 179.737 177.584 -0.071 0.000 1.186 63 A CA 1.084 53.081 52.037 -0.066 0.000 0.624 63 A CB -0.769 18.170 19.000 -0.101 0.000 0.822 63 A HN 0.216 nan 8.150 nan 0.000 0.444 64 L N -0.161 121.030 121.223 -0.053 0.000 2.131 64 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 64 L C 2.140 178.955 176.870 -0.092 0.000 1.092 64 L CA 2.397 57.189 54.840 -0.080 0.000 0.759 64 L CB -0.577 41.462 42.059 -0.033 0.000 0.903 64 L HN 0.575 nan 8.230 nan 0.000 0.435 65 E N -0.964 119.200 120.200 -0.060 0.000 2.072 65 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 65 E C 1.943 178.504 176.600 -0.065 0.000 0.985 65 E CA 0.990 57.358 56.400 -0.053 0.000 0.801 65 E CB 0.126 29.806 29.700 -0.034 0.000 0.750 65 E HN 0.443 nan 8.360 nan 0.000 0.452 66 E N 0.074 120.234 120.200 -0.068 0.000 2.072 66 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 66 E C 2.247 178.788 176.600 -0.098 0.000 0.985 66 E CA 0.583 56.944 56.400 -0.064 0.000 0.801 66 E CB -0.258 29.412 29.700 -0.050 0.000 0.750 66 E HN 0.157 nan 8.360 nan 0.000 0.452 67 V N 1.129 120.938 119.914 -0.175 0.000 2.282 67 V HA -0.248 3.872 4.120 -0.000 0.000 0.249 67 V C 2.560 178.499 176.094 -0.259 0.000 1.057 67 V CA 1.521 63.605 62.300 -0.360 0.000 1.032 67 V CB -0.543 30.901 31.823 -0.632 0.000 0.645 67 V HN 0.074 nan 8.190 nan 0.000 0.447 68 V N -0.481 119.329 119.914 -0.174 0.000 2.343 68 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 68 V C 2.420 178.479 176.094 -0.058 0.000 1.051 68 V CA 1.950 64.187 62.300 -0.105 0.000 1.036 68 V CB -0.699 31.079 31.823 -0.075 0.000 0.654 68 V HN 0.545 nan 8.190 nan 0.000 0.451 69 K N 0.298 120.668 120.400 -0.050 0.000 2.057 69 K HA -0.106 4.214 4.320 -0.000 0.000 0.207 69 K C 2.294 178.891 176.600 -0.004 0.000 1.049 69 K CA 1.462 57.735 56.287 -0.023 0.000 0.931 69 K CB -0.382 32.104 32.500 -0.023 0.000 0.714 69 K HN 0.475 nan 8.250 nan 0.000 0.440 70 A N 1.322 124.138 122.820 -0.006 0.000 1.969 70 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 70 A C 2.059 179.687 177.584 0.072 0.000 1.169 70 A CA 1.077 53.139 52.037 0.041 0.000 0.635 70 A CB -0.466 18.575 19.000 0.069 0.000 0.810 70 A HN 0.152 nan 8.150 nan 0.000 0.445 71 L N -0.166 121.082 121.223 0.043 0.000 2.291 71 L HA -0.081 4.259 4.340 -0.000 0.000 0.214 71 L C 2.362 179.266 176.870 0.056 0.000 1.120 71 L CA 1.558 56.438 54.840 0.067 0.000 0.799 71 L CB -0.300 41.777 42.059 0.031 0.000 0.925 71 L HN 0.611 nan 8.230 nan 0.000 0.446 72 T N -5.058 109.518 114.554 0.036 0.000 3.069 72 T HA 0.018 4.368 4.350 -0.000 0.000 0.252 72 T C 0.648 175.374 174.700 0.044 0.000 1.053 72 T CA -0.513 61.608 62.100 0.034 0.000 0.964 72 T CB -0.223 68.655 68.868 0.017 0.000 1.005 72 T HN 0.094 nan 8.240 nan 0.000 0.532 73 D N 2.217 122.654 120.400 0.062 0.000 2.533 73 D HA -0.065 4.575 4.640 -0.000 0.000 0.236 73 D C 0.413 176.763 176.300 0.082 0.000 1.137 73 D CA 0.219 54.267 54.000 0.080 0.000 0.867 73 D CB 0.792 41.665 40.800 0.122 0.000 1.170 73 D HN 0.111 nan 8.370 nan 0.000 0.474 74 D N 3.181 123.624 120.400 0.071 0.000 2.133 74 D HA -0.213 4.427 4.640 -0.000 0.000 0.192 74 D C 1.329 177.653 176.300 0.040 0.000 1.001 74 D CA 1.362 55.392 54.000 0.051 0.000 0.844 74 D CB 0.258 41.085 40.800 0.045 0.000 0.944 74 D HN 0.673 nan 8.370 nan 0.000 0.447 75 E N -1.309 118.936 120.200 0.074 0.000 2.244 75 E HA -0.003 4.347 4.350 -0.000 0.000 0.196 75 E C 1.396 177.888 176.600 -0.180 0.000 0.939 75 E CA -0.027 56.349 56.400 -0.040 0.000 0.884 75 E CB 0.275 29.968 29.700 -0.012 0.000 0.850 75 E HN 0.105 nan 8.360 nan 0.000 0.481 76 F N 0.287 120.219 119.950 -0.030 0.000 2.727 76 F HA 0.289 4.816 4.527 -0.000 0.000 0.302 76 F C 1.172 176.959 175.800 -0.022 0.000 1.097 76 F CA 0.176 58.152 58.000 -0.040 0.000 1.330 76 F CB 0.623 39.605 39.000 -0.030 0.000 1.084 76 F HN -0.050 nan 8.300 nan 0.000 0.578 77 G N -0.160 108.715 108.800 0.125 0.000 2.537 77 G HA2 0.445 4.405 3.960 -0.000 0.000 0.297 77 G HA3 0.445 4.405 3.960 -0.000 0.000 0.297 77 G C 0.477 175.422 174.900 0.076 0.000 1.310 77 G CA 0.205 45.364 45.100 0.099 0.000 1.027 77 G HN 0.076 nan 8.290 nan 0.000 0.505 78 V N -2.861 117.111 119.914 0.097 0.000 3.382 78 V HA 0.455 4.575 4.120 -0.000 0.000 0.296 78 V C 0.401 176.551 176.094 0.092 0.000 1.529 78 V CA -0.025 62.351 62.300 0.126 0.000 1.048 78 V CB -1.208 30.724 31.823 0.181 0.000 0.878 78 V HN 0.709 nan 8.190 nan 0.000 0.442 79 I N -3.295 117.315 120.570 0.066 0.000 2.994 79 I HA 0.594 4.764 4.170 -0.000 0.000 0.306 79 I C 0.711 176.849 176.117 0.035 0.000 1.195 79 I CA -0.896 60.431 61.300 0.045 0.000 1.001 79 I CB 2.402 40.423 38.000 0.036 0.000 1.244 79 I HN -0.098 nan 8.210 nan 0.000 0.437 80 K N 0.807 121.223 120.400 0.026 0.000 2.098 80 K HA 0.007 4.327 4.320 -0.000 0.000 0.203 80 K C 0.024 176.633 176.600 0.016 0.000 1.051 80 K CA 1.366 57.666 56.287 0.021 0.000 0.957 80 K CB 0.226 32.736 32.500 0.017 0.000 0.738 80 K HN 0.908 nan 8.250 nan 0.000 0.447 81 D N -1.828 118.579 120.400 0.012 0.000 2.583 81 D HA -0.045 4.594 4.640 -0.000 0.000 0.248 81 D C 0.610 176.912 176.300 0.004 0.000 1.209 81 D CA -0.539 53.466 54.000 0.007 0.000 0.848 81 D CB 0.767 41.570 40.800 0.005 0.000 1.431 81 D HN -0.047 nan 8.370 nan 0.000 0.436 82 M N 0.792 120.391 119.600 -0.002 0.000 2.192 82 M HA -0.115 4.365 4.480 -0.000 0.000 0.259 82 M C 1.614 177.912 176.300 -0.003 0.000 1.071 82 M CA 2.554 57.849 55.300 -0.007 0.000 1.082 82 M CB -0.560 32.034 32.600 -0.010 0.000 1.373 82 M HN 0.656 nan 8.290 nan 0.000 0.408 83 G N -0.382 108.419 108.800 0.000 0.000 2.535 83 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.218 83 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.218 83 G C 1.133 176.035 174.900 0.003 0.000 1.122 83 G CA 0.598 45.699 45.100 0.002 0.000 0.769 83 G HN 0.631 nan 8.290 nan 0.000 0.549 84 E N -0.510 119.693 120.200 0.004 0.000 2.435 84 E HA 0.110 4.460 4.350 -0.000 0.000 0.195 84 E C 0.344 176.946 176.600 0.004 0.000 1.029 84 E CA -0.256 56.147 56.400 0.005 0.000 0.865 84 E CB 0.171 29.876 29.700 0.009 0.000 0.833 84 E HN 0.419 nan 8.360 nan 0.000 0.510 85 I N 2.194 122.765 120.570 0.001 0.000 2.347 85 I HA 0.002 4.172 4.170 -0.000 0.000 0.294 85 I C 0.686 176.802 176.117 -0.002 0.000 1.090 85 I CA 0.064 61.362 61.300 -0.003 0.000 1.314 85 I CB 0.597 38.590 38.000 -0.011 0.000 1.423 85 I HN 0.038 nan 8.210 nan 0.000 0.503 86 N N 4.382 123.081 118.700 -0.001 0.000 2.354 86 N HA 0.157 4.897 4.740 -0.000 0.000 0.179 86 N C 0.313 175.825 175.510 0.004 0.000 1.021 86 N CA 0.261 53.312 53.050 0.002 0.000 0.887 86 N CB 0.247 38.736 38.487 0.002 0.000 0.974 86 N HN 0.691 nan 8.380 nan 0.000 0.437 87 A N -0.171 122.649 122.820 -0.001 0.000 2.610 87 A HA 0.631 4.951 4.320 -0.000 0.000 0.291 87 A C -1.667 175.906 177.584 -0.017 0.000 1.086 87 A CA -0.564 51.473 52.037 0.000 0.000 0.677 87 A CB 1.201 20.204 19.000 0.006 0.000 1.278 87 A HN -0.137 nan 8.150 nan 0.000 0.414 88 V N 0.282 120.185 119.914 -0.019 0.000 2.588 88 V HA 0.755 4.875 4.120 -0.000 0.000 0.304 88 V C 0.521 176.569 176.094 -0.076 0.000 1.042 88 V CA 0.002 62.257 62.300 -0.076 0.000 0.877 88 V CB 1.888 33.665 31.823 -0.076 0.000 0.996 88 V HN 1.476 nan 8.190 nan 0.000 0.425 89 G N 2.226 110.934 108.800 -0.152 0.000 2.470 89 G HA2 0.650 4.610 3.960 -0.000 0.000 0.320 89 G HA3 0.650 4.610 3.960 -0.000 0.000 0.320 89 G C -0.957 173.800 174.900 -0.239 0.000 1.245 89 G CA -0.354 44.679 45.100 -0.111 0.000 0.935 89 G HN 0.675 nan 8.290 nan 0.000 0.476 90 H N 1.387 120.393 119.070 -0.106 0.000 2.524 90 H HA 0.359 4.915 4.556 -0.000 0.000 0.353 90 H C -0.368 174.878 175.328 -0.136 0.000 1.136 90 H CA -0.632 55.344 56.048 -0.119 0.000 1.193 90 H CB 2.565 32.231 29.762 -0.161 0.000 1.558 90 H HN 0.379 nan 8.280 nan 0.000 0.515 91 R N 2.684 123.192 120.500 0.013 0.000 2.265 91 R HA 0.348 4.688 4.340 -0.000 0.000 0.314 91 R C -1.419 174.865 176.300 -0.027 0.000 1.053 91 R CA -0.446 55.641 56.100 -0.021 0.000 0.931 91 R CB 0.343 30.646 30.300 0.006 0.000 1.024 91 R HN 0.313 nan 8.270 nan 0.000 0.457 92 V N 5.588 125.445 119.914 -0.095 0.000 2.577 92 V HA 0.135 4.255 4.120 -0.000 0.000 0.303 92 V C 1.036 177.175 176.094 0.075 0.000 1.042 92 V CA -0.591 61.679 62.300 -0.049 0.000 0.872 92 V CB 1.958 33.671 31.823 -0.183 0.000 0.998 92 V HN 0.666 nan 8.190 nan 0.000 0.423 93 V N 2.708 122.693 119.914 0.119 0.000 2.283 93 V HA -0.037 4.083 4.120 -0.000 0.000 0.243 93 V C 0.726 177.021 176.094 0.335 0.000 1.039 93 V CA 1.476 63.859 62.300 0.138 0.000 1.016 93 V CB -0.289 31.465 31.823 -0.115 0.000 0.650 93 V HN 0.824 nan 8.190 nan 0.000 0.449 94 H N -0.947 118.292 119.070 0.281 0.000 2.547 94 H HA 0.522 5.078 4.556 -0.000 0.000 0.342 94 H C 0.529 175.999 175.328 0.236 0.000 1.048 94 H CA 0.159 56.374 56.048 0.277 0.000 1.204 94 H CB 1.772 31.616 29.762 0.136 0.000 1.493 94 H HN 0.148 nan 8.280 nan 0.000 0.511 95 G N 2.052 111.029 108.800 0.294 0.000 3.192 95 G HA2 0.369 4.329 3.960 -0.000 0.000 0.239 95 G HA3 0.369 4.329 3.960 -0.000 0.000 0.239 95 G C 0.729 175.596 174.900 -0.055 0.000 1.084 95 G CA 0.317 45.348 45.100 -0.114 0.000 0.784 95 G HN 1.019 nan 8.290 nan 0.000 0.540 96 G N 0.753 109.600 108.800 0.077 0.000 2.601 96 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.252 96 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.252 96 G C 0.711 175.474 174.900 -0.228 0.000 1.294 96 G CA 0.490 45.474 45.100 -0.194 0.000 0.912 96 G HN 0.382 nan 8.290 nan 0.000 0.574 97 E N 0.454 120.607 120.200 -0.078 0.000 2.107 97 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 97 E C 2.507 179.049 176.600 -0.098 0.000 0.982 97 E CA 1.620 58.035 56.400 0.026 0.000 0.809 97 E CB -0.205 29.544 29.700 0.082 0.000 0.756 97 E HN 0.621 nan 8.360 nan 0.000 0.459 98 K N -0.585 119.709 120.400 -0.177 0.000 2.148 98 K HA -0.077 4.243 4.320 -0.000 0.000 0.204 98 K C -0.042 176.150 176.600 -0.679 0.000 1.050 98 K CA 0.719 56.765 56.287 -0.402 0.000 0.942 98 K CB -0.032 32.207 32.500 -0.434 0.000 0.724 98 K HN -0.002 nan 8.250 nan 0.000 0.446 99 F N 1.915 121.703 119.950 -0.271 0.000 2.430 99 F HA 0.202 4.729 4.527 -0.000 0.000 0.362 99 F C 0.034 175.465 175.800 -0.614 0.000 1.103 99 F CA -0.844 56.887 58.000 -0.448 0.000 1.045 99 F CB 1.997 40.606 39.000 -0.651 0.000 1.276 99 F HN -0.005 nan 8.300 nan 0.000 0.444 100 T N -1.640 112.821 114.554 -0.154 0.000 3.442 100 T HA 0.390 4.740 4.350 -0.000 0.000 0.295 100 T C -0.136 174.614 174.700 0.083 0.000 1.007 100 T CA -0.237 61.821 62.100 -0.069 0.000 0.962 100 T CB -0.186 68.664 68.868 -0.031 0.000 1.187 100 T HN 0.511 nan 8.240 nan 0.000 0.490 101 T N -2.025 112.648 114.554 0.199 0.000 2.802 101 T HA 0.622 4.972 4.350 -0.000 0.000 0.311 101 T C -0.596 174.335 174.700 0.385 0.000 1.405 101 T CA -0.723 61.522 62.100 0.241 0.000 1.016 101 T CB 1.336 70.298 68.868 0.157 0.000 1.352 101 T HN 0.004 nan 8.240 nan 0.000 0.498 102 S N 0.570 116.436 115.700 0.277 0.000 2.568 102 S HA 0.618 5.088 4.470 -0.000 0.000 0.282 102 S C 0.137 174.879 174.600 0.237 0.000 1.338 102 S CA -0.196 58.143 58.200 0.232 0.000 1.045 102 S CB 0.178 63.450 63.200 0.121 0.000 0.873 102 S HN 1.205 nan 8.310 nan 0.000 0.516 103 A N 2.145 125.087 122.820 0.203 0.000 2.520 103 A HA 0.628 4.948 4.320 -0.000 0.000 0.298 103 A C -0.963 176.683 177.584 0.104 0.000 1.051 103 A CA -0.769 51.375 52.037 0.179 0.000 0.690 103 A CB 0.798 19.940 19.000 0.237 0.000 1.281 103 A HN 0.653 nan 8.150 nan 0.000 0.402 104 L N 1.922 123.203 121.223 0.096 0.000 2.455 104 L HA 0.258 4.598 4.340 -0.000 0.000 0.272 104 L C -0.113 176.808 176.870 0.086 0.000 1.174 104 L CA 0.256 55.148 54.840 0.087 0.000 0.869 104 L CB -0.001 42.101 42.059 0.071 0.000 1.130 104 L HN 0.674 nan 8.230 nan 0.000 0.474 105 Y N 5.019 125.300 120.300 -0.031 0.000 2.526 105 Y HA 0.350 4.900 4.550 0.000 0.000 0.330 105 Y C -0.008 175.866 175.900 -0.044 0.000 1.156 105 Y CA 0.157 58.218 58.100 -0.065 0.000 1.419 105 Y CB 0.261 38.676 38.460 -0.074 0.000 1.250 105 Y HN 0.858 nan 8.280 nan 0.000 0.540 106 D N 1.417 121.418 120.400 -0.665 0.000 2.759 106 D HA 0.174 4.814 4.640 -0.000 0.000 0.321 106 D C 0.208 176.151 176.300 -0.596 0.000 1.267 106 D CA -0.580 53.106 54.000 -0.524 0.000 0.933 106 D CB 0.517 41.195 40.800 -0.203 0.000 1.431 106 D HN 0.352 nan 8.370 nan 0.000 0.504 107 E N -0.365 119.640 120.200 -0.326 0.000 2.118 107 E HA 0.000 4.350 4.350 -0.000 0.000 0.195 107 E C 1.993 178.497 176.600 -0.161 0.000 0.992 107 E CA 2.015 58.281 56.400 -0.223 0.000 0.804 107 E CB -0.449 29.181 29.700 -0.116 0.000 0.741 107 E HN 0.570 nan 8.360 nan 0.000 0.458 108 G N 0.057 108.797 108.800 -0.100 0.000 2.402 108 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.216 108 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.216 108 G C 1.705 176.593 174.900 -0.021 0.000 1.162 108 G CA 0.719 45.834 45.100 0.024 0.000 0.777 108 G HN 0.166 nan 8.290 nan 0.000 0.539 109 V N 0.921 120.668 119.914 -0.278 0.000 2.343 109 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 109 V C 2.580 178.568 176.094 -0.177 0.000 1.051 109 V CA 2.256 64.249 62.300 -0.513 0.000 1.036 109 V CB -0.409 31.141 31.823 -0.455 0.000 0.654 109 V HN 0.628 nan 8.190 nan 0.000 0.451 110 E N 0.565 120.666 120.200 -0.166 0.000 2.085 110 E HA -0.305 4.045 4.350 -0.000 0.000 0.194 110 E C 2.320 178.906 176.600 -0.024 0.000 0.994 110 E CA 1.782 58.176 56.400 -0.009 0.000 0.801 110 E CB -0.161 29.512 29.700 -0.045 0.000 0.743 110 E HN 0.583 nan 8.360 nan 0.000 0.453 111 K N 0.028 120.403 120.400 -0.042 0.000 2.025 111 K HA -0.136 4.184 4.320 -0.000 0.000 0.207 111 K C 2.109 178.704 176.600 -0.008 0.000 1.049 111 K CA 1.147 57.414 56.287 -0.034 0.000 0.933 111 K CB -0.218 32.276 32.500 -0.010 0.000 0.714 111 K HN 0.182 nan 8.250 nan 0.000 0.438 112 A N 1.475 124.334 122.820 0.066 0.000 1.902 112 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 112 A C 2.090 179.724 177.584 0.083 0.000 1.181 112 A CA 1.482 53.592 52.037 0.121 0.000 0.623 112 A CB -0.568 18.631 19.000 0.332 0.000 0.818 112 A HN 0.354 nan 8.150 nan 0.000 0.443 113 I N -0.615 120.014 120.570 0.099 0.000 2.226 113 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 113 I C 2.424 178.590 176.117 0.081 0.000 1.100 113 I CA 1.662 63.064 61.300 0.170 0.000 1.374 113 I CB -0.284 37.841 38.000 0.208 0.000 1.057 113 I HN 0.282 nan 8.210 nan 0.000 0.413 114 K N 0.425 120.717 120.400 -0.181 0.000 2.148 114 K HA -0.152 4.168 4.320 -0.000 0.000 0.204 114 K C 1.523 177.817 176.600 -0.511 0.000 1.050 114 K CA 1.251 57.084 56.287 -0.757 0.000 0.942 114 K CB -0.131 31.992 32.500 -0.628 0.000 0.724 114 K HN 0.238 nan 8.250 nan 0.000 0.446 115 D N 0.174 120.452 120.400 -0.204 0.000 2.219 115 D HA -0.093 4.547 4.640 -0.000 0.000 0.205 115 D C 1.108 177.369 176.300 -0.065 0.000 0.970 115 D CA 0.814 54.745 54.000 -0.116 0.000 0.851 115 D CB -0.076 40.689 40.800 -0.059 0.000 0.943 115 D HN 0.191 nan 8.370 nan 0.000 0.488 116 C N 0.630 119.919 119.300 -0.019 0.000 2.673 116 C HA 0.160 4.620 4.460 -0.000 0.000 0.274 116 C C 1.952 177.011 174.990 0.115 0.000 1.276 116 C CA -0.819 58.173 59.018 -0.043 0.000 1.701 116 C CB -1.651 26.024 27.740 -0.108 0.000 1.836 116 C HN 0.144 nan 8.230 nan 0.000 0.596 117 F N 2.813 122.728 119.950 -0.059 0.000 2.154 117 F HA -0.176 4.351 4.527 0.000 0.000 0.301 117 F C 2.479 178.245 175.800 -0.057 0.000 1.087 117 F CA 2.003 59.978 58.000 -0.041 0.000 1.274 117 F CB -0.828 38.156 39.000 -0.027 0.000 1.009 117 F HN 0.499 nan 8.300 nan 0.000 0.485 118 E N -0.305 119.970 120.200 0.126 0.000 2.347 118 E HA -0.122 4.228 4.350 -0.000 0.000 0.196 118 E C 1.832 178.408 176.600 -0.040 0.000 1.008 118 E CA 0.797 57.219 56.400 0.037 0.000 0.852 118 E CB -0.500 29.218 29.700 0.031 0.000 0.783 118 E HN 0.411 nan 8.360 nan 0.000 0.505 119 L N 0.147 121.298 121.223 -0.120 0.000 2.477 119 L HA 0.248 4.588 4.340 -0.000 0.000 0.220 119 L C 1.114 177.914 176.870 -0.116 0.000 1.106 119 L CA 0.487 55.170 54.840 -0.261 0.000 0.851 119 L CB 0.328 42.005 42.059 -0.637 0.000 0.994 119 L HN 0.184 nan 8.230 nan 0.000 0.462 120 A N -0.344 122.448 122.820 -0.048 0.000 3.415 120 A HA 0.340 4.660 4.320 -0.000 0.000 0.244 120 A C -1.796 175.771 177.584 -0.028 0.000 0.988 120 A CA -0.575 51.451 52.037 -0.018 0.000 0.991 120 A CB -0.036 18.976 19.000 0.019 0.000 1.240 120 A HN -0.096 nan 8.150 nan 0.000 0.541 121 P HA -0.200 nan 4.420 nan 0.000 0.217 121 P C 1.222 178.417 177.300 -0.176 0.000 1.148 121 P CA 1.102 64.139 63.100 -0.106 0.000 0.828 121 P CB 0.167 31.831 31.700 -0.060 0.000 0.783 122 L N -2.453 118.644 121.223 -0.211 0.000 2.418 122 L HA 0.001 4.341 4.340 -0.000 0.000 0.218 122 L C 2.151 178.670 176.870 -0.585 0.000 1.125 122 L CA 0.925 55.519 54.840 -0.410 0.000 0.835 122 L CB -0.679 41.057 42.059 -0.537 0.000 0.953 122 L HN 0.093 nan 8.230 nan 0.000 0.454 123 H N -2.626 116.359 119.070 -0.142 0.000 2.408 123 H HA 0.115 4.670 4.556 -0.000 0.000 0.271 123 H C 1.822 177.059 175.328 -0.152 0.000 0.957 123 H CA 0.127 56.100 56.048 -0.126 0.000 1.170 123 H CB 0.082 29.778 29.762 -0.110 0.000 1.458 123 H HN -0.008 nan 8.280 nan 0.000 0.491 124 N N 1.069 119.747 118.700 -0.036 0.000 2.104 124 N HA -0.096 4.644 4.740 -0.000 0.000 0.190 124 N C -1.198 174.079 175.510 -0.388 0.000 1.024 124 N CA 1.447 54.449 53.050 -0.080 0.000 0.853 124 N CB -0.923 37.618 38.487 0.090 0.000 1.008 124 N HN 0.258 nan 8.380 nan 0.000 0.424 125 P HA -0.073 nan 4.420 nan 0.000 0.214 125 P C -1.383 175.693 177.300 -0.374 0.000 1.163 125 P CA 2.191 64.749 63.100 -0.904 0.000 0.883 125 P CB -0.865 30.375 31.700 -0.766 0.000 0.788 126 P HA -0.126 nan 4.420 nan 0.000 0.217 126 P C 1.172 178.344 177.300 -0.214 0.000 1.150 126 P CA 1.404 64.351 63.100 -0.254 0.000 0.832 126 P CB -0.532 31.082 31.700 -0.143 0.000 0.787 127 N N -0.886 117.746 118.700 -0.113 0.000 2.120 127 N HA -0.149 4.591 4.740 -0.000 0.000 0.188 127 N C 1.612 177.068 175.510 -0.089 0.000 1.024 127 N CA 1.191 54.209 53.050 -0.054 0.000 0.852 127 N CB -0.902 37.586 38.487 0.002 0.000 1.003 127 N HN 0.094 nan 8.380 nan 0.000 0.424 128 M N 0.650 120.217 119.600 -0.055 0.000 2.117 128 M HA 0.048 4.528 4.480 -0.000 0.000 0.262 128 M C 1.937 178.183 176.300 -0.090 0.000 1.065 128 M CA 1.248 56.543 55.300 -0.007 0.000 1.114 128 M CB -0.347 32.388 32.600 0.224 0.000 1.361 128 M HN 0.063 nan 8.290 nan 0.000 0.408 129 M N -1.137 118.368 119.600 -0.158 0.000 2.149 129 M HA -0.119 4.361 4.480 -0.000 0.000 0.261 129 M C 2.025 178.206 176.300 -0.200 0.000 1.064 129 M CA 1.717 56.885 55.300 -0.220 0.000 1.102 129 M CB -0.940 31.396 32.600 -0.439 0.000 1.369 129 M HN 0.504 nan 8.290 nan 0.000 0.408 130 G N -0.049 108.632 108.800 -0.198 0.000 2.421 130 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.217 130 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.217 130 G C 1.456 176.330 174.900 -0.044 0.000 1.143 130 G CA 0.392 45.475 45.100 -0.028 0.000 0.784 130 G HN 0.386 nan 8.290 nan 0.000 0.541 131 I N 0.836 121.232 120.570 -0.290 0.000 2.252 131 I HA -0.129 4.041 4.170 -0.000 0.000 0.245 131 I C 2.929 178.830 176.117 -0.359 0.000 1.102 131 I CA 0.881 61.796 61.300 -0.641 0.000 1.385 131 I CB -0.103 37.438 38.000 -0.764 0.000 1.064 131 I HN 0.085 nan 8.210 nan 0.000 0.414 132 S N 0.717 116.299 115.700 -0.196 0.000 2.383 132 S HA -0.116 4.354 4.470 -0.000 0.000 0.227 132 S C 2.237 176.803 174.600 -0.056 0.000 1.026 132 S CA 1.246 59.389 58.200 -0.095 0.000 0.981 132 S CB -0.266 62.911 63.200 -0.038 0.000 0.818 132 S HN 0.524 nan 8.310 nan 0.000 0.472 133 A N 0.039 122.837 122.820 -0.037 0.000 1.933 133 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 133 A C 2.390 179.973 177.584 -0.001 0.000 1.175 133 A CA 1.541 53.581 52.037 0.006 0.000 0.628 133 A CB -1.272 17.759 19.000 0.053 0.000 0.814 133 A HN 0.615 nan 8.150 nan 0.000 0.444 134 C N -0.890 118.407 119.300 -0.005 0.000 2.440 134 C HA 0.166 4.626 4.460 -0.000 0.000 0.278 134 C C 3.173 178.152 174.990 -0.018 0.000 1.295 134 C CA 0.946 59.971 59.018 0.012 0.000 1.738 134 C CB -1.273 26.533 27.740 0.111 0.000 1.987 134 C HN 0.667 nan 8.230 nan 0.000 0.492 135 A N 0.053 122.840 122.820 -0.055 0.000 1.969 135 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 135 A C 2.023 179.608 177.584 0.002 0.000 1.169 135 A CA 1.799 53.822 52.037 -0.022 0.000 0.635 135 A CB -0.525 18.467 19.000 -0.013 0.000 0.810 135 A HN 0.782 nan 8.150 nan 0.000 0.445 136 E N -0.410 119.789 120.200 -0.002 0.000 2.076 136 E HA -0.078 4.272 4.350 -0.000 0.000 0.190 136 E C 1.827 178.428 176.600 0.002 0.000 0.979 136 E CA 0.835 57.237 56.400 0.004 0.000 0.807 136 E CB -0.150 29.552 29.700 0.004 0.000 0.761 136 E HN 0.501 nan 8.360 nan 0.000 0.454 137 I N 1.201 121.770 120.570 -0.002 0.000 2.202 137 I HA -0.129 4.041 4.170 -0.000 0.000 0.242 137 I C 1.700 177.814 176.117 -0.005 0.000 1.091 137 I CA 1.302 62.598 61.300 -0.006 0.000 1.368 137 I CB -0.539 37.453 38.000 -0.014 0.000 1.058 137 I HN 0.186 nan 8.210 nan 0.000 0.410 138 M N -0.503 119.096 119.600 -0.002 0.000 2.389 138 M HA 0.388 4.868 4.480 -0.000 0.000 0.206 138 M C -2.235 174.072 176.300 0.011 0.000 0.976 138 M CA -1.505 53.796 55.300 0.002 0.000 0.648 138 M CB 0.955 33.554 32.600 -0.002 0.000 1.474 138 M HN -0.250 nan 8.290 nan 0.000 0.398 139 P HA -0.110 nan 4.420 nan 0.000 0.216 139 P C 1.548 178.865 177.300 0.028 0.000 1.150 139 P CA 1.940 65.054 63.100 0.023 0.000 0.843 139 P CB 0.107 31.819 31.700 0.019 0.000 0.787 140 G N -2.132 106.681 108.800 0.021 0.000 2.985 140 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.209 140 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.209 140 G C 0.189 175.104 174.900 0.024 0.000 1.165 140 G CA 0.154 45.267 45.100 0.022 0.000 0.776 140 G HN 0.208 nan 8.290 nan 0.000 0.541 141 T N 2.757 117.326 114.554 0.024 0.000 2.806 141 T HA 0.439 4.789 4.350 -0.000 0.000 0.290 141 T C -2.499 172.224 174.700 0.038 0.000 0.966 141 T CA -1.035 61.079 62.100 0.024 0.000 1.060 141 T CB 1.943 70.820 68.868 0.015 0.000 0.927 141 T HN -0.099 nan 8.240 nan 0.000 0.485 142 P HA 0.199 nan 4.420 nan 0.000 0.265 142 P C -0.632 176.704 177.300 0.060 0.000 1.193 142 P CA 0.066 63.198 63.100 0.054 0.000 0.765 142 P CB 0.353 32.078 31.700 0.042 0.000 0.823 143 M N 2.134 121.788 119.600 0.089 0.000 2.321 143 M HA 0.407 4.887 4.480 -0.000 0.000 0.315 143 M C -0.934 175.433 176.300 0.112 0.000 1.052 143 M CA -0.956 54.402 55.300 0.097 0.000 0.936 143 M CB 2.348 34.975 32.600 0.044 0.000 1.639 143 M HN -0.031 nan 8.290 nan 0.000 0.433 144 V N 4.525 124.493 119.914 0.089 0.000 2.495 144 V HA 0.489 4.609 4.120 -0.000 0.000 0.298 144 V C -0.302 175.805 176.094 0.022 0.000 1.031 144 V CA -0.813 61.523 62.300 0.061 0.000 0.871 144 V CB 2.181 34.027 31.823 0.038 0.000 0.988 144 V HN 0.621 nan 8.190 nan 0.000 0.432 145 I N 5.174 125.722 120.570 -0.036 0.000 2.331 145 I HA 0.418 4.588 4.170 -0.000 0.000 0.292 145 I C -0.101 175.823 176.117 -0.321 0.000 0.998 145 I CA -0.525 60.638 61.300 -0.229 0.000 1.267 145 I CB 1.535 39.320 38.000 -0.358 0.000 1.386 145 I HN 0.241 nan 8.210 nan 0.000 0.476 146 V N 7.312 127.014 119.914 -0.354 0.000 2.350 146 V HA 0.375 4.495 4.120 -0.000 0.000 0.285 146 V C -0.222 175.693 176.094 -0.299 0.000 1.014 146 V CA -0.615 61.553 62.300 -0.221 0.000 0.831 146 V CB 0.988 32.763 31.823 -0.080 0.000 1.000 146 V HN 0.342 nan 8.190 nan 0.000 0.433 147 F N 1.991 121.981 119.950 0.068 0.000 2.384 147 F HA 0.312 4.839 4.527 -0.000 0.000 0.338 147 F C 1.398 177.235 175.800 0.061 0.000 1.103 147 F CA -0.398 57.644 58.000 0.071 0.000 1.157 147 F CB 0.732 39.781 39.000 0.081 0.000 1.167 147 F HN 0.433 nan 8.300 nan 0.000 0.529 148 D N 0.045 120.594 120.400 0.247 0.000 2.310 148 D HA -0.122 4.518 4.640 -0.000 0.000 0.212 148 D C 2.157 178.542 176.300 0.141 0.000 0.965 148 D CA 1.548 55.662 54.000 0.190 0.000 0.879 148 D CB -0.003 40.951 40.800 0.256 0.000 0.921 148 D HN 0.649 nan 8.370 nan 0.000 0.510 149 T N -3.054 111.563 114.554 0.105 0.000 3.054 149 T HA 0.226 4.575 4.350 -0.000 0.000 0.259 149 T C 2.050 176.783 174.700 0.054 0.000 1.092 149 T CA 0.556 62.646 62.100 -0.017 0.000 1.121 149 T CB -0.019 68.754 68.868 -0.159 0.000 0.912 149 T HN 0.013 nan 8.240 nan 0.000 0.489 150 A N 1.754 124.641 122.820 0.111 0.000 1.903 150 A HA -0.060 4.260 4.320 -0.000 0.000 0.219 150 A C 1.954 179.586 177.584 0.080 0.000 1.191 150 A CA 1.792 53.894 52.037 0.108 0.000 0.638 150 A CB -1.383 17.714 19.000 0.162 0.000 0.823 150 A HN 0.525 nan 8.150 nan 0.000 0.451 151 F N 0.494 120.352 119.950 -0.153 0.000 2.250 151 F HA -0.184 4.343 4.527 -0.000 0.000 0.301 151 F C 2.039 177.676 175.800 -0.273 0.000 1.077 151 F CA 1.818 59.674 58.000 -0.240 0.000 1.348 151 F CB -0.234 38.568 39.000 -0.332 0.000 1.040 151 F HN 0.426 nan 8.300 nan 0.000 0.509 152 H N -0.807 118.187 119.070 -0.126 0.000 2.539 152 H HA 0.128 4.684 4.556 -0.000 0.000 0.267 152 H C 1.713 176.906 175.328 -0.225 0.000 0.982 152 H CA 0.302 56.190 56.048 -0.265 0.000 1.146 152 H CB -0.090 29.552 29.762 -0.200 0.000 1.382 152 H HN 0.347 nan 8.280 nan 0.000 0.577 153 Q N 0.654 120.407 119.800 -0.079 0.000 2.500 153 Q HA -0.052 4.287 4.340 -0.000 0.000 0.213 153 Q C 1.576 177.511 176.000 -0.108 0.000 0.974 153 Q CA 0.992 56.740 55.803 -0.091 0.000 0.918 153 Q CB -0.174 28.535 28.738 -0.048 0.000 0.980 153 Q HN 0.573 nan 8.270 nan 0.000 0.505 154 T N -3.434 111.036 114.554 -0.140 0.000 3.129 154 T HA 0.176 4.526 4.350 -0.000 0.000 0.251 154 T C 1.004 175.629 174.700 -0.124 0.000 1.117 154 T CA -0.147 61.876 62.100 -0.129 0.000 1.034 154 T CB 0.016 68.783 68.868 -0.168 0.000 0.968 154 T HN 0.021 nan 8.240 nan 0.000 0.526 155 M N 3.560 123.090 119.600 -0.118 0.000 2.248 155 M HA 0.217 4.697 4.480 -0.000 0.000 0.345 155 M C -1.990 174.269 176.300 -0.067 0.000 1.243 155 M CA -1.622 53.610 55.300 -0.114 0.000 1.090 155 M CB 0.391 32.943 32.600 -0.080 0.000 1.683 155 M HN 0.042 nan 8.290 nan 0.000 0.450 156 P HA 0.195 nan 4.420 nan 0.000 0.274 156 P C -2.525 174.315 177.300 -0.767 0.000 1.246 156 P CA -1.350 61.453 63.100 -0.495 0.000 0.795 156 P CB 0.055 31.261 31.700 -0.824 0.000 1.006 157 P HA -0.152 nan 4.420 nan 0.000 0.216 157 P C 1.371 178.111 177.300 -0.934 0.000 1.150 157 P CA 1.608 63.908 63.100 -1.333 0.000 0.837 157 P CB -0.687 30.620 31.700 -0.656 0.000 0.786 158 Y N -1.946 118.086 120.300 -0.447 0.000 2.616 158 Y HA 0.320 4.870 4.550 -0.000 0.000 0.296 158 Y C 1.921 177.645 175.900 -0.294 0.000 1.154 158 Y CA 0.253 58.164 58.100 -0.315 0.000 1.325 158 Y CB -1.477 36.861 38.460 -0.203 0.000 1.007 158 Y HN -0.129 nan 8.280 nan 0.000 0.542 159 A N 0.265 122.754 122.820 -0.553 0.000 1.963 159 A HA 0.063 4.383 4.320 -0.000 0.000 0.207 159 A C 1.699 179.091 177.584 -0.318 0.000 1.243 159 A CA 0.559 52.396 52.037 -0.333 0.000 0.728 159 A CB -1.074 17.711 19.000 -0.359 0.000 0.895 159 A HN 0.602 nan 8.150 nan 0.000 0.467 160 Y N -1.687 118.380 120.300 -0.388 0.000 2.523 160 Y HA 0.455 5.005 4.550 -0.000 0.000 0.279 160 Y C 0.611 176.193 175.900 -0.529 0.000 1.139 160 Y CA -0.756 57.081 58.100 -0.437 0.000 1.296 160 Y CB -0.333 37.892 38.460 -0.391 0.000 1.045 160 Y HN 0.005 nan 8.280 nan 0.000 0.538 161 M N 1.299 120.611 119.600 -0.479 0.000 2.249 161 M HA 0.187 4.667 4.480 -0.000 0.000 0.351 161 M C -1.195 174.888 176.300 -0.361 0.000 1.180 161 M CA -0.715 54.349 55.300 -0.392 0.000 1.127 161 M CB 0.393 32.753 32.600 -0.400 0.000 1.546 161 M HN 0.143 nan 8.290 nan 0.000 0.461 162 Y N 0.095 120.347 120.300 -0.080 0.000 2.335 162 Y HA 0.434 4.984 4.550 -0.000 0.000 0.323 162 Y C 0.857 176.738 175.900 -0.030 0.000 1.224 162 Y CA -0.753 57.324 58.100 -0.038 0.000 1.241 162 Y CB 0.902 39.344 38.460 -0.030 0.000 1.235 162 Y HN 0.745 nan 8.280 nan 0.000 0.492 163 A N 4.221 127.140 122.820 0.164 0.000 3.077 163 A HA 0.418 4.738 4.320 -0.000 0.000 0.255 163 A C -0.409 177.233 177.584 0.096 0.000 1.728 163 A CA 0.044 52.139 52.037 0.097 0.000 1.383 163 A CB -1.453 17.590 19.000 0.071 0.000 1.097 163 A HN 0.682 nan 8.150 nan 0.000 0.634 164 L N -0.182 121.104 121.223 0.105 0.000 2.271 164 L HA 0.477 4.817 4.340 -0.000 0.000 0.265 164 L C -2.192 174.732 176.870 0.089 0.000 1.013 164 L CA -2.619 52.267 54.840 0.077 0.000 0.820 164 L CB 1.471 43.562 42.059 0.054 0.000 1.352 164 L HN 0.141 nan 8.230 nan 0.000 0.443 165 P HA -0.052 nan 4.420 nan 0.000 0.263 165 P C -0.105 177.278 177.300 0.139 0.000 1.195 165 P CA 0.198 63.363 63.100 0.107 0.000 0.762 165 P CB 0.236 31.985 31.700 0.082 0.000 0.799 166 Y N 3.918 124.261 120.300 0.072 0.000 2.193 166 Y HA -0.314 4.236 4.550 -0.000 0.000 0.285 166 Y C 1.933 177.912 175.900 0.133 0.000 1.166 166 Y CA 2.234 60.399 58.100 0.109 0.000 1.181 166 Y CB -0.196 38.314 38.460 0.083 0.000 0.976 166 Y HN 0.454 nan 8.280 nan 0.000 0.520 167 D N -0.234 120.273 120.400 0.178 0.000 2.221 167 D HA -0.235 4.405 4.640 -0.000 0.000 0.204 167 D C 2.052 178.342 176.300 -0.017 0.000 0.982 167 D CA 1.422 55.470 54.000 0.079 0.000 0.857 167 D CB -0.802 40.042 40.800 0.073 0.000 0.934 167 D HN 0.447 nan 8.370 nan 0.000 0.475 168 L N -0.384 120.852 121.223 0.021 0.000 2.131 168 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 168 L C 2.667 179.538 176.870 0.001 0.000 1.092 168 L CA 0.995 55.863 54.840 0.047 0.000 0.759 168 L CB -0.647 41.455 42.059 0.071 0.000 0.903 168 L HN 0.033 nan 8.230 nan 0.000 0.435 169 Y N 1.210 121.408 120.300 -0.170 0.000 2.200 169 Y HA -0.205 4.345 4.550 -0.000 0.000 0.290 169 Y C 2.385 178.180 175.900 -0.175 0.000 1.137 169 Y CA 1.485 59.459 58.100 -0.210 0.000 1.163 169 Y CB -0.205 38.007 38.460 -0.413 0.000 0.988 169 Y HN 0.172 nan 8.280 nan 0.000 0.518 170 E N 0.116 120.042 120.200 -0.457 0.000 2.072 170 E HA -0.182 4.168 4.350 -0.000 0.000 0.190 170 E C 2.128 178.546 176.600 -0.304 0.000 0.982 170 E CA 1.263 57.415 56.400 -0.414 0.000 0.803 170 E CB -0.118 29.495 29.700 -0.145 0.000 0.755 170 E HN 0.408 nan 8.360 nan 0.000 0.453 171 K N -0.053 120.181 120.400 -0.277 0.000 2.137 171 K HA -0.078 4.242 4.320 -0.000 0.000 0.202 171 K C 1.251 177.552 176.600 -0.499 0.000 1.052 171 K CA 0.989 57.040 56.287 -0.393 0.000 0.961 171 K CB 0.296 32.505 32.500 -0.485 0.000 0.741 171 K HN 0.176 nan 8.250 nan 0.000 0.452 172 H N -1.577 117.456 119.070 -0.062 0.000 2.923 172 H HA 0.201 4.757 4.556 0.000 0.000 0.268 172 H C 0.607 175.962 175.328 0.044 0.000 1.148 172 H CA 0.538 56.586 56.048 -0.001 0.000 1.146 172 H CB 1.368 31.138 29.762 0.014 0.000 1.607 172 H HN 0.459 nan 8.280 nan 0.000 0.566 173 G N 1.703 110.516 108.800 0.022 0.000 2.179 173 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.257 173 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.257 173 G C 0.292 175.352 174.900 0.266 0.000 1.010 173 G CA 0.458 45.614 45.100 0.093 0.000 0.736 173 G HN 0.218 nan 8.290 nan 0.000 0.513 174 V N 1.147 121.108 119.914 0.079 0.000 2.446 174 V HA 0.574 4.694 4.120 -0.000 0.000 0.276 174 V C 0.823 177.011 176.094 0.157 0.000 1.030 174 V CA 1.039 63.218 62.300 -0.202 0.000 1.033 174 V CB 0.095 31.707 31.823 -0.351 0.000 0.993 174 V HN 0.957 nan 8.190 nan 0.000 0.477 175 R N 3.190 123.814 120.500 0.207 0.000 2.752 175 R HA 0.504 4.844 4.340 -0.000 0.000 0.277 175 R C -1.087 175.249 176.300 0.060 0.000 1.024 175 R CA -1.159 55.005 56.100 0.107 0.000 0.866 175 R CB 1.329 31.599 30.300 -0.050 0.000 1.278 175 R HN 0.358 nan 8.270 nan 0.000 0.473 176 K N 0.947 121.224 120.400 -0.205 0.000 2.297 176 K HA 0.157 4.476 4.320 -0.000 0.000 0.286 176 K C -0.675 175.723 176.600 -0.337 0.000 1.053 176 K CA -0.153 56.057 56.287 -0.128 0.000 0.940 176 K CB 0.447 32.808 32.500 -0.232 0.000 1.019 176 K HN 0.590 nan 8.250 nan 0.000 0.475 177 Y N 2.634 122.912 120.300 -0.036 0.000 2.472 177 Y HA 0.234 4.784 4.550 -0.000 0.000 0.288 177 Y C 0.994 176.586 175.900 -0.513 0.000 1.154 177 Y CA 0.813 58.751 58.100 -0.271 0.000 1.238 177 Y CB 0.289 38.541 38.460 -0.347 0.000 1.287 177 Y HN 0.948 nan 8.280 nan 0.000 0.524 178 G N 0.091 108.521 108.800 -0.616 0.000 2.705 178 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.686 178 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.686 178 G C -1.062 173.214 174.900 -1.040 0.000 1.285 178 G CA -0.777 43.876 45.100 -0.745 0.000 0.800 178 G HN 0.074 nan 8.290 nan 0.000 0.611 179 F N -1.179 118.794 119.950 0.040 0.000 2.790 179 F HA 0.731 5.257 4.527 -0.000 0.000 0.337 179 F C 1.247 177.142 175.800 0.159 0.000 1.163 179 F CA 0.133 58.138 58.000 0.009 0.000 0.997 179 F CB 1.081 39.904 39.000 -0.296 0.000 1.437 179 F HN 0.843 nan 8.300 nan 0.000 0.512 180 H N -1.482 117.740 119.070 0.253 0.000 2.958 180 H HA -0.178 4.378 4.556 -0.000 0.000 0.274 180 H C 1.534 176.960 175.328 0.163 0.000 1.184 180 H CA 0.098 56.154 56.048 0.015 0.000 1.143 180 H CB -1.299 28.298 29.762 -0.274 0.000 1.297 180 H HN 0.847 nan 8.280 nan 0.000 0.356 181 G N -0.185 108.790 108.800 0.291 0.000 2.476 181 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.218 181 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.218 181 G C 1.632 176.521 174.900 -0.019 0.000 1.164 181 G CA 1.577 46.755 45.100 0.129 0.000 0.768 181 G HN 0.487 nan 8.290 nan 0.000 0.560 182 T N 0.390 114.943 114.554 -0.001 0.000 2.788 182 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 182 T C 2.647 177.309 174.700 -0.062 0.000 1.044 182 T CA 1.675 63.741 62.100 -0.057 0.000 1.139 182 T CB -0.266 68.588 68.868 -0.024 0.000 0.867 182 T HN 0.362 nan 8.240 nan 0.000 0.454 183 S N 0.109 115.787 115.700 -0.036 0.000 2.357 183 S HA -0.126 4.344 4.470 -0.000 0.000 0.221 183 S C 1.857 176.436 174.600 -0.034 0.000 1.031 183 S CA 1.185 59.373 58.200 -0.019 0.000 0.982 183 S CB -0.359 62.838 63.200 -0.004 0.000 0.853 183 S HN 0.666 nan 8.310 nan 0.000 0.458 184 H N 0.829 119.909 119.070 0.017 0.000 2.353 184 H HA 0.007 4.563 4.556 -0.000 0.000 0.300 184 H C 2.276 177.456 175.328 -0.246 0.000 1.090 184 H CA 1.887 57.943 56.048 0.013 0.000 1.327 184 H CB -0.035 29.855 29.762 0.213 0.000 1.383 184 H HN 0.344 nan 8.280 nan 0.000 0.508 185 K N 0.029 120.067 120.400 -0.602 0.000 2.025 185 K HA -0.217 4.103 4.320 -0.000 0.000 0.207 185 K C 2.039 178.463 176.600 -0.293 0.000 1.049 185 K CA 1.396 57.125 56.287 -0.931 0.000 0.933 185 K CB -0.236 31.550 32.500 -1.191 0.000 0.714 185 K HN 0.285 nan 8.250 nan 0.000 0.438 186 Y N 1.467 121.618 120.300 -0.248 0.000 2.097 186 Y HA -0.255 4.295 4.550 -0.000 0.000 0.282 186 Y C 1.967 177.820 175.900 -0.080 0.000 1.152 186 Y CA 2.062 60.082 58.100 -0.133 0.000 1.136 186 Y CB -0.431 37.968 38.460 -0.101 0.000 0.975 186 Y HN 0.008 nan 8.280 nan 0.000 0.498 187 V N -0.923 118.964 119.914 -0.045 0.000 2.626 187 V HA -0.087 4.033 4.120 -0.000 0.000 0.252 187 V C 2.275 178.319 176.094 -0.083 0.000 1.067 187 V CA 1.534 63.775 62.300 -0.097 0.000 1.081 187 V CB -1.724 30.135 31.823 0.060 0.000 0.686 187 V HN 0.452 nan 8.190 nan 0.000 0.468 188 A N 0.402 123.202 122.820 -0.034 0.000 1.902 188 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 188 A C 2.150 179.710 177.584 -0.039 0.000 1.181 188 A CA 1.910 53.961 52.037 0.023 0.000 0.623 188 A CB -0.594 18.464 19.000 0.096 0.000 0.818 188 A HN 0.648 nan 8.150 nan 0.000 0.443 189 E N -0.679 119.445 120.200 -0.127 0.000 2.051 189 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 189 E C 2.345 178.828 176.600 -0.195 0.000 0.991 189 E CA 0.957 57.268 56.400 -0.148 0.000 0.799 189 E CB -0.073 29.516 29.700 -0.185 0.000 0.748 189 E HN 0.322 nan 8.360 nan 0.000 0.449 190 R N 0.248 120.558 120.500 -0.316 0.000 2.096 190 R HA -0.063 4.277 4.340 -0.000 0.000 0.235 190 R C 2.168 178.331 176.300 -0.230 0.000 1.127 190 R CA 1.188 57.104 56.100 -0.306 0.000 0.968 190 R CB -0.847 29.222 30.300 -0.386 0.000 0.861 190 R HN 0.168 nan 8.270 nan 0.000 0.440 191 A N 1.328 124.062 122.820 -0.144 0.000 1.933 191 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 191 A C 2.415 179.984 177.584 -0.024 0.000 1.175 191 A CA 1.734 53.731 52.037 -0.065 0.000 0.628 191 A CB -0.544 18.566 19.000 0.183 0.000 0.814 191 A HN 0.333 nan 8.150 nan 0.000 0.444 192 A N -0.589 122.224 122.820 -0.012 0.000 1.902 192 A HA -0.023 4.296 4.320 -0.000 0.000 0.217 192 A C 2.003 179.567 177.584 -0.033 0.000 1.181 192 A CA 1.681 53.723 52.037 0.008 0.000 0.623 192 A CB -0.514 18.488 19.000 0.003 0.000 0.818 192 A HN 0.384 nan 8.150 nan 0.000 0.443 193 L N -0.705 120.466 121.223 -0.087 0.000 2.012 193 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 193 L C 2.679 179.476 176.870 -0.121 0.000 1.073 193 L CA 1.958 56.740 54.840 -0.097 0.000 0.748 193 L CB -0.997 40.989 42.059 -0.121 0.000 0.891 193 L HN 0.421 nan 8.230 nan 0.000 0.431 194 M N -1.732 117.731 119.600 -0.228 0.000 2.279 194 M HA -0.203 4.277 4.480 -0.000 0.000 0.264 194 M C 1.988 178.214 176.300 -0.122 0.000 1.062 194 M CA 1.306 56.409 55.300 -0.328 0.000 1.099 194 M CB -0.222 31.849 32.600 -0.881 0.000 1.394 194 M HN 0.188 nan 8.290 nan 0.000 0.426 195 L N -0.662 120.567 121.223 0.010 0.000 2.492 195 L HA 0.113 4.453 4.340 -0.000 0.000 0.223 195 L C 1.223 178.131 176.870 0.063 0.000 1.132 195 L CA 0.189 55.113 54.840 0.139 0.000 0.850 195 L CB -0.419 41.744 42.059 0.173 0.000 0.966 195 L HN 0.560 nan 8.230 nan 0.000 0.454 196 G N 1.242 110.051 108.800 0.016 0.000 2.273 196 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.280 196 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.280 196 G C 0.044 174.954 174.900 0.016 0.000 1.047 196 G CA 0.381 45.485 45.100 0.008 0.000 0.869 196 G HN 0.378 nan 8.290 nan 0.000 0.502 197 K N -0.380 120.032 120.400 0.020 0.000 2.482 197 K HA 0.564 4.884 4.320 -0.000 0.000 0.257 197 K C -2.748 173.861 176.600 0.016 0.000 0.969 197 K CA -2.270 54.030 56.287 0.022 0.000 0.842 197 K CB 2.545 35.066 32.500 0.034 0.000 1.359 197 K HN -0.042 nan 8.250 nan 0.000 0.441 198 P HA 0.074 nan 4.420 nan 0.000 0.276 198 P C -0.026 177.286 177.300 0.019 0.000 1.235 198 P CA -0.060 63.048 63.100 0.013 0.000 0.772 198 P CB 1.090 32.797 31.700 0.012 0.000 0.871 199 A N 3.834 126.665 122.820 0.019 0.000 1.954 199 A HA -0.314 4.006 4.320 -0.000 0.000 0.222 199 A C 1.806 179.410 177.584 0.034 0.000 1.199 199 A CA 2.134 54.189 52.037 0.029 0.000 0.657 199 A CB -1.266 17.752 19.000 0.030 0.000 0.823 199 A HN 0.577 nan 8.150 nan 0.000 0.463 200 E N -0.025 120.191 120.200 0.027 0.000 2.267 200 E HA -0.152 4.198 4.350 -0.000 0.000 0.197 200 E C 1.552 178.166 176.600 0.023 0.000 0.998 200 E CA 1.432 57.847 56.400 0.025 0.000 0.830 200 E CB -0.209 29.502 29.700 0.019 0.000 0.751 200 E HN 0.823 nan 8.360 nan 0.000 0.491 201 E N 0.085 120.299 120.200 0.024 0.000 2.474 201 E HA 0.041 4.390 4.350 -0.000 0.000 0.195 201 E C -0.019 176.599 176.600 0.030 0.000 1.039 201 E CA 0.252 56.666 56.400 0.024 0.000 0.881 201 E CB 0.413 30.126 29.700 0.022 0.000 0.970 201 E HN 0.211 nan 8.360 nan 0.000 0.486 202 T N -1.265 113.311 114.554 0.037 0.000 2.925 202 T HA 0.445 4.795 4.350 -0.000 0.000 0.285 202 T C -0.231 174.496 174.700 0.045 0.000 1.021 202 T CA -0.965 61.163 62.100 0.047 0.000 1.042 202 T CB 1.949 70.855 68.868 0.062 0.000 1.037 202 T HN -0.204 nan 8.240 nan 0.000 0.481 203 K N 2.409 122.836 120.400 0.045 0.000 2.579 203 K HA 0.540 4.860 4.320 -0.000 0.000 0.250 203 K C -1.125 175.506 176.600 0.051 0.000 0.952 203 K CA -0.510 55.801 56.287 0.040 0.000 0.857 203 K CB 1.586 34.103 32.500 0.027 0.000 1.123 203 K HN 0.611 nan 8.250 nan 0.000 0.433 204 I N 3.618 124.228 120.570 0.066 0.000 2.608 204 I HA 0.456 4.626 4.170 -0.000 0.000 0.295 204 I C -0.357 175.814 176.117 0.090 0.000 1.049 204 I CA -1.031 60.317 61.300 0.080 0.000 1.063 204 I CB 2.076 40.142 38.000 0.111 0.000 1.248 204 I HN 0.383 nan 8.210 nan 0.000 0.424 205 I N 4.420 125.036 120.570 0.076 0.000 2.339 205 I HA 0.286 4.456 4.170 -0.000 0.000 0.290 205 I C -0.070 176.085 176.117 0.063 0.000 0.994 205 I CA -0.365 60.996 61.300 0.102 0.000 1.191 205 I CB 1.776 39.827 38.000 0.085 0.000 1.343 205 I HN 0.583 nan 8.210 nan 0.000 0.458 206 T N 2.197 116.836 114.554 0.141 0.000 2.771 206 T HA 0.479 4.829 4.350 -0.000 0.000 0.281 206 T C -0.516 174.299 174.700 0.192 0.000 0.982 206 T CA -0.668 61.540 62.100 0.180 0.000 0.978 206 T CB 0.924 70.020 68.868 0.380 0.000 0.930 206 T HN 0.538 nan 8.240 nan 0.000 0.447 207 C N 3.911 123.208 119.300 -0.006 0.000 2.291 207 C HA 0.439 4.899 4.460 -0.000 0.000 0.322 207 C C 0.181 175.193 174.990 0.036 0.000 1.205 207 C CA -0.917 58.084 59.018 -0.027 0.000 1.495 207 C CB -1.555 25.978 27.740 -0.345 0.000 2.127 207 C HN 1.124 nan 8.230 nan 0.000 0.452 208 H N 3.504 122.563 119.070 -0.018 0.000 2.741 208 H HA 0.529 5.085 4.556 -0.000 0.000 0.282 208 H C -0.678 174.591 175.328 -0.098 0.000 1.122 208 H CA -0.279 55.658 56.048 -0.184 0.000 1.293 208 H CB 0.173 29.632 29.762 -0.505 0.000 1.415 208 H HN 0.676 nan 8.280 nan 0.000 0.472 209 L N 6.041 127.195 121.223 -0.115 0.000 2.283 209 L HA 0.521 4.861 4.340 -0.000 0.000 0.281 209 L C 0.673 177.442 176.870 -0.170 0.000 1.033 209 L CA -0.306 54.529 54.840 -0.010 0.000 0.848 209 L CB 1.159 43.288 42.059 0.118 0.000 1.226 209 L HN 0.794 nan 8.230 nan 0.000 0.429 210 G N 1.302 110.043 108.800 -0.098 0.000 3.085 210 G HA2 0.069 4.029 3.960 -0.000 0.000 0.264 210 G HA3 0.069 4.029 3.960 -0.000 0.000 0.264 210 G C 0.276 175.186 174.900 0.017 0.000 1.206 210 G CA -0.297 44.741 45.100 -0.102 0.000 0.809 210 G HN 0.434 nan 8.290 nan 0.000 0.592 211 N N -0.631 118.134 118.700 0.109 0.000 2.166 211 N HA 0.092 4.832 4.740 -0.000 0.000 0.186 211 N C 1.063 176.720 175.510 0.245 0.000 1.019 211 N CA 1.606 54.769 53.050 0.188 0.000 0.856 211 N CB -0.181 38.407 38.487 0.168 0.000 0.993 211 N HN 0.632 nan 8.380 nan 0.000 0.426 212 G N -1.246 107.730 108.800 0.294 0.000 2.388 212 G HA2 0.583 4.543 3.960 -0.000 0.000 0.330 212 G HA3 0.583 4.543 3.960 -0.000 0.000 0.330 212 G C -1.242 173.909 174.900 0.419 0.000 1.142 212 G CA -0.448 44.877 45.100 0.374 0.000 0.908 212 G HN 0.136 nan 8.290 nan 0.000 0.473 213 S N -0.397 115.543 115.700 0.401 0.000 2.538 213 S HA 0.814 5.284 4.470 -0.000 0.000 0.288 213 S C -0.348 174.433 174.600 0.301 0.000 1.108 213 S CA -0.639 57.768 58.200 0.344 0.000 0.971 213 S CB 1.890 65.269 63.200 0.298 0.000 1.041 213 S HN 1.306 nan 8.310 nan 0.000 0.483 214 S N 2.137 118.025 115.700 0.315 0.000 2.550 214 S HA 0.758 5.228 4.470 -0.000 0.000 0.270 214 S C -1.378 173.367 174.600 0.241 0.000 1.145 214 S CA -0.881 57.466 58.200 0.245 0.000 0.852 214 S CB 0.898 64.368 63.200 0.449 0.000 1.119 214 S HN 0.464 nan 8.310 nan 0.000 0.465 215 I N 1.725 122.292 120.570 -0.004 0.000 2.603 215 I HA 0.630 4.800 4.170 -0.000 0.000 0.300 215 I C -0.201 175.968 176.117 0.086 0.000 1.017 215 I CA -0.400 60.921 61.300 0.034 0.000 1.098 215 I CB 1.675 39.538 38.000 -0.229 0.000 1.279 215 I HN 0.811 nan 8.210 nan 0.000 0.437 216 T N 3.389 117.983 114.554 0.068 0.000 2.893 216 T HA 0.657 5.007 4.350 -0.000 0.000 0.293 216 T C -0.357 174.405 174.700 0.104 0.000 1.027 216 T CA -0.547 61.544 62.100 -0.015 0.000 0.988 216 T CB 2.169 70.847 68.868 -0.317 0.000 1.043 216 T HN 0.706 nan 8.240 nan 0.000 0.461 217 A N 2.432 125.172 122.820 -0.134 0.000 2.253 217 A HA 0.673 4.993 4.320 -0.000 0.000 0.316 217 A C -0.353 177.183 177.584 -0.081 0.000 1.327 217 A CA -0.533 51.421 52.037 -0.140 0.000 0.917 217 A CB 0.150 18.878 19.000 -0.453 0.000 1.162 217 A HN 0.673 nan 8.150 nan 0.000 0.535 218 V N 3.164 123.091 119.914 0.022 0.000 2.357 218 V HA 0.347 4.467 4.120 -0.000 0.000 0.284 218 V C 0.101 176.214 176.094 0.032 0.000 1.018 218 V CA -0.416 61.915 62.300 0.051 0.000 0.841 218 V CB 1.126 33.056 31.823 0.178 0.000 0.991 218 V HN 0.953 nan 8.190 nan 0.000 0.437 219 E N 3.744 123.941 120.200 -0.005 0.000 2.114 219 E HA 0.527 4.877 4.350 -0.000 0.000 0.266 219 E C 0.892 177.499 176.600 0.010 0.000 0.896 219 E CA 0.120 56.520 56.400 -0.000 0.000 0.750 219 E CB 1.078 30.764 29.700 -0.023 0.000 1.121 219 E HN 1.000 nan 8.360 nan 0.000 0.413 220 G N 3.348 112.165 108.800 0.028 0.000 2.283 220 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.280 220 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.280 220 G C 0.886 175.813 174.900 0.045 0.000 1.029 220 G CA 0.396 45.515 45.100 0.031 0.000 0.840 220 G HN 1.426 nan 8.290 nan 0.000 0.505 221 G N -1.785 107.060 108.800 0.075 0.000 2.199 221 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.254 221 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.254 221 G C 0.292 175.289 174.900 0.162 0.000 0.982 221 G CA 1.094 46.268 45.100 0.124 0.000 0.632 221 G HN 1.111 nan 8.290 nan 0.000 0.529 222 K N 0.691 121.114 120.400 0.038 0.000 2.207 222 K HA 0.616 4.936 4.320 -0.000 0.000 0.255 222 K C 0.150 176.581 176.600 -0.281 0.000 0.941 222 K CA -0.150 56.063 56.287 -0.123 0.000 0.825 222 K CB 1.947 34.381 32.500 -0.111 0.000 1.119 222 K HN 0.183 nan 8.250 nan 0.000 0.430 223 S N 1.452 116.725 115.700 -0.712 0.000 2.531 223 S HA 0.079 4.549 4.470 -0.000 0.000 0.279 223 S C 0.476 174.884 174.600 -0.320 0.000 1.305 223 S CA -0.454 57.401 58.200 -0.576 0.000 1.058 223 S CB 0.513 63.223 63.200 -0.817 0.000 0.899 223 S HN 0.440 nan 8.310 nan 0.000 0.493 224 V N 3.425 123.196 119.914 -0.238 0.000 3.548 224 V HA 0.419 4.539 4.120 -0.000 0.000 0.279 224 V C -0.114 175.828 176.094 -0.252 0.000 1.446 224 V CA 0.462 62.632 62.300 -0.216 0.000 1.023 224 V CB 0.375 32.099 31.823 -0.165 0.000 0.820 224 V HN 0.922 nan 8.190 nan 0.000 0.438 225 E N -0.995 119.024 120.200 -0.302 0.000 2.401 225 E HA 0.490 4.840 4.350 -0.000 0.000 0.283 225 E C -0.902 175.472 176.600 -0.376 0.000 1.053 225 E CA -0.062 56.121 56.400 -0.361 0.000 0.842 225 E CB 1.857 31.255 29.700 -0.503 0.000 1.222 225 E HN 0.002 nan 8.360 nan 0.000 0.429 226 T N 1.022 115.432 114.554 -0.240 0.000 2.868 226 T HA 0.441 4.791 4.350 -0.000 0.000 0.306 226 T C 0.538 175.262 174.700 0.039 0.000 1.224 226 T CA 0.197 62.203 62.100 -0.156 0.000 1.012 226 T CB 1.052 69.585 68.868 -0.558 0.000 1.221 226 T HN 0.558 nan 8.240 nan 0.000 0.499 227 S N 2.611 118.330 115.700 0.032 0.000 2.395 227 S HA 0.188 4.658 4.470 -0.000 0.000 0.225 227 S C 1.114 175.746 174.600 0.055 0.000 1.027 227 S CA 0.247 58.431 58.200 -0.027 0.000 0.965 227 S CB -0.451 62.388 63.200 -0.602 0.000 0.812 227 S HN 0.670 nan 8.310 nan 0.000 0.482 228 M N 1.140 120.778 119.600 0.064 0.000 2.202 228 M HA 0.488 4.968 4.480 -0.000 0.000 0.316 228 M C 1.205 177.627 176.300 0.203 0.000 1.138 228 M CA 0.218 55.636 55.300 0.197 0.000 1.151 228 M CB 0.835 33.639 32.600 0.339 0.000 1.422 228 M HN 0.413 nan 8.290 nan 0.000 0.471 229 G N -0.170 108.847 108.800 0.361 0.000 3.259 229 G HA2 0.154 4.113 3.960 -0.000 0.000 0.193 229 G HA3 0.154 4.113 3.960 -0.000 0.000 0.193 229 G C 0.146 175.393 174.900 0.578 0.000 1.457 229 G CA -0.201 45.137 45.100 0.397 0.000 0.771 229 G HN 0.633 nan 8.290 nan 0.000 0.765 230 F N 2.568 122.827 119.950 0.514 0.000 2.126 230 F HA 0.106 4.633 4.527 -0.000 0.000 0.299 230 F C 1.556 177.773 175.800 0.695 0.000 1.096 230 F CA 1.935 60.286 58.000 0.585 0.000 1.255 230 F CB -0.246 38.995 39.000 0.403 0.000 0.997 230 F HN 0.422 nan 8.300 nan 0.000 0.479 231 T N -3.973 110.911 114.554 0.549 0.000 2.888 231 T HA 0.429 4.779 4.350 -0.000 0.000 0.288 231 T C -2.350 172.497 174.700 0.245 0.000 1.063 231 T CA -1.797 60.480 62.100 0.295 0.000 1.010 231 T CB 1.605 70.538 68.868 0.108 0.000 1.214 231 T HN -0.285 nan 8.240 nan 0.000 0.533 232 P HA 0.167 nan 4.420 nan 0.000 0.247 232 P C 1.053 178.377 177.300 0.039 0.000 1.225 232 P CA -0.127 62.833 63.100 -0.234 0.000 0.768 232 P CB -0.042 31.342 31.700 -0.527 0.000 1.020 233 L N -0.370 120.915 121.223 0.103 0.000 2.270 233 L HA 0.140 4.479 4.340 -0.000 0.000 0.210 233 L C 0.944 177.914 176.870 0.166 0.000 1.104 233 L CA 0.919 55.837 54.840 0.131 0.000 0.804 233 L CB -0.734 41.398 42.059 0.122 0.000 0.937 233 L HN -0.107 nan 8.230 nan 0.000 0.450 234 E N -0.881 119.443 120.200 0.207 0.000 2.404 234 E HA 0.399 4.749 4.350 -0.000 0.000 0.261 234 E C 0.782 177.500 176.600 0.197 0.000 1.074 234 E CA 0.681 57.214 56.400 0.222 0.000 0.917 234 E CB 0.274 30.144 29.700 0.283 0.000 0.965 234 E HN 0.418 nan 8.360 nan 0.000 0.433 235 G N 2.759 111.693 108.800 0.224 0.000 2.936 235 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.237 235 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.237 235 G C -0.372 174.660 174.900 0.220 0.000 1.403 235 G CA -0.195 45.038 45.100 0.221 0.000 1.011 235 G HN 0.569 nan 8.290 nan 0.000 0.568 236 L N 1.853 123.112 121.223 0.059 0.000 2.464 236 L HA 0.559 4.899 4.340 -0.000 0.000 0.264 236 L C 1.400 178.376 176.870 0.177 0.000 1.199 236 L CA -0.136 54.759 54.840 0.091 0.000 0.818 236 L CB 0.828 42.863 42.059 -0.040 0.000 1.102 236 L HN 1.029 nan 8.230 nan 0.000 0.473 237 A N 3.236 126.183 122.820 0.213 0.000 2.388 237 A HA 0.638 4.958 4.320 -0.000 0.000 0.257 237 A C -0.132 177.723 177.584 0.452 0.000 1.095 237 A CA -0.210 52.003 52.037 0.294 0.000 0.791 237 A CB 0.506 19.693 19.000 0.312 0.000 1.029 237 A HN 0.748 nan 8.150 nan 0.000 0.489 238 M N 1.373 121.211 119.600 0.396 0.000 2.708 238 M HA 0.441 4.920 4.480 -0.000 0.000 0.280 238 M C 1.692 178.218 176.300 0.377 0.000 1.095 238 M CA -0.116 55.457 55.300 0.456 0.000 0.822 238 M CB 0.437 33.237 32.600 0.334 0.000 1.698 238 M HN 0.685 nan 8.290 nan 0.000 0.475 239 G N -0.012 108.995 108.800 0.346 0.000 2.459 239 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.217 239 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.217 239 G C 1.198 176.151 174.900 0.089 0.000 1.183 239 G CA 1.959 47.180 45.100 0.202 0.000 0.776 239 G HN 0.757 nan 8.290 nan 0.000 0.552 240 T N -3.113 111.505 114.554 0.107 0.000 3.058 240 T HA 0.433 4.783 4.350 -0.000 0.000 0.278 240 T C 0.701 175.452 174.700 0.086 0.000 0.974 240 T CA -0.492 61.649 62.100 0.069 0.000 0.893 240 T CB 0.484 69.377 68.868 0.041 0.000 1.138 240 T HN 0.142 nan 8.240 nan 0.000 0.529 241 R N 0.572 121.148 120.500 0.126 0.000 2.474 241 R HA 0.496 4.836 4.340 -0.000 0.000 0.295 241 R C 1.463 177.851 176.300 0.147 0.000 0.980 241 R CA -0.316 55.862 56.100 0.129 0.000 0.934 241 R CB 1.051 31.438 30.300 0.144 0.000 1.101 241 R HN 0.453 nan 8.270 nan 0.000 0.469 242 C N 0.636 120.012 119.300 0.127 0.000 2.464 242 C HA 0.341 4.801 4.460 -0.000 0.000 0.278 242 C C 1.257 176.336 174.990 0.148 0.000 1.375 242 C CA 0.149 59.245 59.018 0.131 0.000 1.761 242 C CB -1.169 26.636 27.740 0.107 0.000 1.944 242 C HN 1.057 nan 8.230 nan 0.000 0.509 243 G N 0.491 109.382 108.800 0.153 0.000 2.593 243 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.237 243 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.237 243 G C -0.260 174.735 174.900 0.157 0.000 1.312 243 G CA -0.078 45.121 45.100 0.166 0.000 0.896 243 G HN 0.918 nan 8.290 nan 0.000 0.574 244 S N 1.204 117.009 115.700 0.175 0.000 2.503 244 S HA 0.441 4.911 4.470 -0.000 0.000 0.317 244 S C 0.984 175.656 174.600 0.120 0.000 1.162 244 S CA 0.507 58.801 58.200 0.156 0.000 1.124 244 S CB -0.876 62.434 63.200 0.184 0.000 1.207 244 S HN 0.873 nan 8.310 nan 0.000 0.538 245 I N -0.797 119.834 120.570 0.101 0.000 3.204 245 I HA 0.571 4.741 4.170 -0.000 0.000 0.313 245 I C 0.091 176.245 176.117 0.062 0.000 1.082 245 I CA -1.240 60.107 61.300 0.079 0.000 1.033 245 I CB 0.678 38.723 38.000 0.076 0.000 1.304 245 I HN 0.152 nan 8.210 nan 0.000 0.536 246 D N 2.587 123.013 120.400 0.042 0.000 2.401 246 D HA 0.145 4.785 4.640 -0.000 0.000 0.254 246 D C -1.781 174.539 176.300 0.034 0.000 1.192 246 D CA -1.893 52.123 54.000 0.027 0.000 0.885 246 D CB 1.368 42.168 40.800 0.001 0.000 1.147 246 D HN 0.280 nan 8.370 nan 0.000 0.478 247 P HA -0.080 nan 4.420 nan 0.000 0.221 247 P C 0.895 178.220 177.300 0.042 0.000 1.145 247 P CA 1.139 64.261 63.100 0.037 0.000 0.795 247 P CB 0.142 31.857 31.700 0.025 0.000 0.775 248 A N -0.620 122.221 122.820 0.034 0.000 2.070 248 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 248 A C 2.077 179.707 177.584 0.077 0.000 1.159 248 A CA 1.030 53.093 52.037 0.044 0.000 0.656 248 A CB -1.537 17.473 19.000 0.017 0.000 0.800 248 A HN 0.161 nan 8.150 nan 0.000 0.453 249 I N -0.483 120.122 120.570 0.058 0.000 2.454 249 I HA -0.215 3.955 4.170 -0.000 0.000 0.254 249 I C 2.195 178.419 176.117 0.179 0.000 1.156 249 I CA 0.784 62.148 61.300 0.107 0.000 1.433 249 I CB -0.238 37.801 38.000 0.066 0.000 1.082 249 I HN 0.171 nan 8.210 nan 0.000 0.432 250 V N 1.949 121.935 119.914 0.120 0.000 2.244 250 V HA -0.147 3.973 4.120 -0.000 0.000 0.244 250 V C -0.144 176.014 176.094 0.108 0.000 1.042 250 V CA 2.082 64.444 62.300 0.103 0.000 1.006 250 V CB -2.137 29.728 31.823 0.071 0.000 0.641 250 V HN 0.337 nan 8.190 nan 0.000 0.446 251 P HA -0.216 nan 4.420 nan 0.000 0.217 251 P C 1.807 179.171 177.300 0.107 0.000 1.150 251 P CA 1.661 64.813 63.100 0.087 0.000 0.832 251 P CB -0.196 31.551 31.700 0.078 0.000 0.787 252 F N 0.834 120.793 119.950 0.015 0.000 2.095 252 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 252 F C 2.068 177.877 175.800 0.015 0.000 1.104 252 F CA 1.401 59.410 58.000 0.015 0.000 1.232 252 F CB -1.020 37.990 39.000 0.017 0.000 0.987 252 F HN -0.268 nan 8.300 nan 0.000 0.475 253 L N 0.170 121.454 121.223 0.101 0.000 2.056 253 L HA -0.196 4.144 4.340 -0.000 0.000 0.207 253 L C 2.420 179.244 176.870 -0.076 0.000 1.078 253 L CA 1.769 56.604 54.840 -0.009 0.000 0.749 253 L CB -0.996 41.134 42.059 0.118 0.000 0.901 253 L HN 0.252 nan 8.230 nan 0.000 0.433 254 M N -1.216 118.368 119.600 -0.028 0.000 2.108 254 M HA -0.243 4.237 4.480 -0.000 0.000 0.261 254 M C 2.053 178.311 176.300 -0.070 0.000 1.066 254 M CA 1.735 57.016 55.300 -0.031 0.000 1.107 254 M CB -0.338 32.260 32.600 -0.003 0.000 1.356 254 M HN 0.284 nan 8.290 nan 0.000 0.406 255 E N -0.220 119.915 120.200 -0.109 0.000 2.046 255 E HA -0.134 4.216 4.350 -0.000 0.000 0.190 255 E C 2.102 178.594 176.600 -0.180 0.000 0.982 255 E CA 0.686 57.009 56.400 -0.128 0.000 0.800 255 E CB -0.040 29.583 29.700 -0.129 0.000 0.756 255 E HN 0.317 nan 8.360 nan 0.000 0.449 256 K N 1.017 121.229 120.400 -0.313 0.000 2.009 256 K HA -0.119 4.201 4.320 -0.000 0.000 0.210 256 K C 1.812 178.315 176.600 -0.161 0.000 1.049 256 K CA 1.140 57.247 56.287 -0.301 0.000 0.929 256 K CB -0.106 32.105 32.500 -0.483 0.000 0.714 256 K HN 0.126 nan 8.250 nan 0.000 0.440 257 E N -0.470 119.653 120.200 -0.129 0.000 2.479 257 E HA 0.067 4.417 4.350 -0.000 0.000 0.193 257 E C 0.454 177.024 176.600 -0.050 0.000 1.049 257 E CA 0.289 56.648 56.400 -0.069 0.000 0.870 257 E CB 0.161 29.835 29.700 -0.045 0.000 0.944 257 E HN 0.433 nan 8.360 nan 0.000 0.492 258 G N 2.171 110.937 108.800 -0.056 0.000 2.359 258 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.298 258 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.298 258 G C -0.047 174.838 174.900 -0.024 0.000 1.030 258 G CA 0.230 45.307 45.100 -0.037 0.000 1.149 258 G HN 0.169 nan 8.290 nan 0.000 0.512 259 L N 0.594 121.804 121.223 -0.021 0.000 2.322 259 L HA 0.661 5.001 4.340 -0.000 0.000 0.279 259 L C 1.380 178.248 176.870 -0.003 0.000 1.036 259 L CA -0.576 54.259 54.840 -0.009 0.000 0.807 259 L CB 1.648 43.706 42.059 -0.003 0.000 1.226 259 L HN 0.450 nan 8.230 nan 0.000 0.433 260 T N -3.158 111.396 114.554 0.001 0.000 2.770 260 T HA 0.110 4.460 4.350 -0.000 0.000 0.281 260 T C 1.307 176.013 174.700 0.010 0.000 0.981 260 T CA 0.027 62.129 62.100 0.004 0.000 0.955 260 T CB 1.018 69.889 68.868 0.005 0.000 1.060 260 T HN 0.783 nan 8.240 nan 0.000 0.531 261 T N -1.030 113.531 114.554 0.012 0.000 2.821 261 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 261 T C 1.974 176.685 174.700 0.019 0.000 1.046 261 T CA 0.591 62.701 62.100 0.017 0.000 1.139 261 T CB -0.328 68.550 68.868 0.016 0.000 0.871 261 T HN 0.510 nan 8.240 nan 0.000 0.454 262 R N 1.491 122.000 120.500 0.016 0.000 2.075 262 R HA 0.090 4.429 4.340 -0.000 0.000 0.232 262 R C 2.657 178.966 176.300 0.014 0.000 1.126 262 R CA 1.591 57.700 56.100 0.015 0.000 0.963 262 R CB -0.496 29.811 30.300 0.013 0.000 0.858 262 R HN 0.623 nan 8.270 nan 0.000 0.435 263 E N -0.168 120.040 120.200 0.012 0.000 2.106 263 E HA -0.167 4.182 4.350 -0.000 0.000 0.192 263 E C 1.722 178.333 176.600 0.018 0.000 0.984 263 E CA 0.980 57.387 56.400 0.012 0.000 0.806 263 E CB -0.147 29.558 29.700 0.008 0.000 0.750 263 E HN 0.155 nan 8.360 nan 0.000 0.458 264 I N 1.665 122.248 120.570 0.022 0.000 2.439 264 I HA -0.209 3.961 4.170 -0.000 0.000 0.251 264 I C 1.898 178.036 176.117 0.035 0.000 1.139 264 I CA 1.312 62.631 61.300 0.031 0.000 1.438 264 I CB -0.085 37.936 38.000 0.034 0.000 1.085 264 I HN 0.045 nan 8.210 nan 0.000 0.427 265 D N -0.728 119.691 120.400 0.031 0.000 2.117 265 D HA -0.178 4.462 4.640 -0.000 0.000 0.198 265 D C 1.797 178.113 176.300 0.026 0.000 0.982 265 D CA 1.656 55.676 54.000 0.033 0.000 0.828 265 D CB 0.277 41.094 40.800 0.030 0.000 0.967 265 D HN 0.301 nan 8.370 nan 0.000 0.464 266 T N 1.218 115.783 114.554 0.018 0.000 2.821 266 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 266 T C 2.012 176.723 174.700 0.018 0.000 1.046 266 T CA 0.470 62.577 62.100 0.012 0.000 1.139 266 T CB -0.194 68.678 68.868 0.006 0.000 0.871 266 T HN 0.164 nan 8.240 nan 0.000 0.454 267 L N 0.445 121.682 121.223 0.025 0.000 2.012 267 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 267 L C 2.411 179.305 176.870 0.040 0.000 1.073 267 L CA 1.607 56.466 54.840 0.031 0.000 0.748 267 L CB -0.290 41.790 42.059 0.034 0.000 0.891 267 L HN 0.280 nan 8.230 nan 0.000 0.431 268 M N -0.820 118.808 119.600 0.047 0.000 2.229 268 M HA -0.154 4.326 4.480 -0.000 0.000 0.264 268 M C 1.562 177.898 176.300 0.060 0.000 1.063 268 M CA 1.273 56.608 55.300 0.060 0.000 1.114 268 M CB -0.340 32.300 32.600 0.066 0.000 1.387 268 M HN 0.365 nan 8.290 nan 0.000 0.420 269 N N -0.090 118.636 118.700 0.044 0.000 2.415 269 N HA 0.025 4.765 4.740 -0.000 0.000 0.174 269 N C 1.082 176.607 175.510 0.025 0.000 1.048 269 N CA 0.810 53.882 53.050 0.037 0.000 0.895 269 N CB 0.418 38.915 38.487 0.017 0.000 1.036 269 N HN 0.366 nan 8.380 nan 0.000 0.449 270 K N 0.040 120.451 120.400 0.018 0.000 2.425 270 K HA 0.232 4.552 4.320 -0.000 0.000 0.201 270 K C 0.718 177.326 176.600 0.014 0.000 1.128 270 K CA 0.220 56.512 56.287 0.009 0.000 1.000 270 K CB 0.919 33.416 32.500 -0.005 0.000 0.961 270 K HN -0.096 nan 8.250 nan 0.000 0.555 271 K N 0.107 120.521 120.400 0.022 0.000 2.447 271 K HA 0.248 4.568 4.320 -0.000 0.000 0.205 271 K C 0.077 176.694 176.600 0.030 0.000 1.059 271 K CA -0.106 56.193 56.287 0.020 0.000 1.065 271 K CB 1.379 33.891 32.500 0.019 0.000 0.885 271 K HN -0.098 nan 8.250 nan 0.000 0.545 272 S N -0.468 115.258 115.700 0.043 0.000 2.638 272 S HA 0.675 5.145 4.470 -0.000 0.000 0.256 272 S C 0.628 175.268 174.600 0.065 0.000 1.089 272 S CA -0.124 58.110 58.200 0.057 0.000 1.020 272 S CB 0.596 63.840 63.200 0.072 0.000 1.252 272 S HN 0.438 nan 8.310 nan 0.000 0.542 273 G N 0.324 109.182 108.800 0.096 0.000 2.601 273 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.261 273 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.261 273 G C 0.890 175.838 174.900 0.078 0.000 1.289 273 G CA 0.441 45.616 45.100 0.126 0.000 0.920 273 G HN 1.499 nan 8.290 nan 0.000 0.571 274 V N -1.754 118.182 119.914 0.037 0.000 2.759 274 V HA 0.094 4.214 4.120 -0.000 0.000 0.256 274 V C 2.704 178.736 176.094 -0.103 0.000 1.080 274 V CA 2.598 64.851 62.300 -0.078 0.000 1.101 274 V CB -0.658 30.968 31.823 -0.328 0.000 0.698 274 V HN 1.401 nan 8.190 nan 0.000 0.477 275 L N 2.692 123.868 121.223 -0.079 0.000 2.027 275 L HA 0.220 4.560 4.340 -0.000 0.000 0.206 275 L C 2.466 179.319 176.870 -0.028 0.000 1.074 275 L CA 2.446 57.248 54.840 -0.063 0.000 0.745 275 L CB -1.381 40.654 42.059 -0.040 0.000 0.898 275 L HN 0.277 nan 8.230 nan 0.000 0.433 276 G N -0.977 107.823 108.800 -0.001 0.000 2.422 276 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.218 276 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.218 276 G C 1.450 176.358 174.900 0.013 0.000 1.146 276 G CA 1.088 46.196 45.100 0.013 0.000 0.769 276 G HN 0.348 nan 8.290 nan 0.000 0.547 277 V N 1.616 121.539 119.914 0.014 0.000 2.323 277 V HA -0.148 3.972 4.120 -0.000 0.000 0.244 277 V C 3.232 179.325 176.094 -0.002 0.000 1.041 277 V CA 2.271 64.581 62.300 0.017 0.000 1.025 277 V CB -0.294 31.549 31.823 0.033 0.000 0.656 277 V HN 0.596 nan 8.190 nan 0.000 0.451 278 S N 0.353 116.039 115.700 -0.023 0.000 2.406 278 S HA 0.055 4.524 4.470 -0.000 0.000 0.228 278 S C 1.878 176.461 174.600 -0.029 0.000 1.020 278 S CA 1.152 59.331 58.200 -0.035 0.000 0.965 278 S CB -0.172 62.986 63.200 -0.071 0.000 0.798 278 S HN 1.254 nan 8.310 nan 0.000 0.488 279 G N 0.530 109.315 108.800 -0.026 0.000 2.168 279 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.263 279 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.263 279 G C 0.403 175.286 174.900 -0.028 0.000 0.977 279 G CA 0.709 45.797 45.100 -0.020 0.000 0.659 279 G HN 0.658 nan 8.290 nan 0.000 0.533 280 L N -0.793 120.405 121.223 -0.043 0.000 2.541 280 L HA 0.779 5.119 4.340 -0.000 0.000 0.187 280 L C 1.019 177.854 176.870 -0.059 0.000 1.098 280 L CA 1.933 56.744 54.840 -0.048 0.000 0.846 280 L CB 0.743 42.770 42.059 -0.053 0.000 1.151 280 L HN 0.558 nan 8.230 nan 0.000 0.492 281 S N -1.437 114.210 115.700 -0.087 0.000 2.611 281 S HA 0.290 4.759 4.470 -0.000 0.000 0.268 281 S C -0.708 173.803 174.600 -0.148 0.000 1.156 281 S CA -0.169 57.973 58.200 -0.097 0.000 0.817 281 S CB 0.893 64.037 63.200 -0.094 0.000 1.122 281 S HN 0.429 nan 8.310 nan 0.000 0.466 282 N N 1.219 119.842 118.700 -0.127 0.000 2.203 282 N HA 0.081 4.821 4.740 -0.000 0.000 0.207 282 N C -0.645 174.762 175.510 -0.171 0.000 1.130 282 N CA -0.214 52.743 53.050 -0.156 0.000 0.861 282 N CB 0.213 38.671 38.487 -0.049 0.000 1.005 282 N HN 0.608 nan 8.380 nan 0.000 0.507 283 D N 0.355 120.663 120.400 -0.154 0.000 2.329 283 D HA 0.110 4.750 4.640 -0.000 0.000 0.232 283 D C 0.149 176.369 176.300 -0.132 0.000 1.088 283 D CA -0.609 53.354 54.000 -0.062 0.000 0.835 283 D CB 0.649 41.436 40.800 -0.021 0.000 1.078 283 D HN -0.123 nan 8.370 nan 0.000 0.495 284 F N 2.767 122.656 119.950 -0.102 0.000 2.269 284 F HA -0.058 4.469 4.527 -0.000 0.000 0.301 284 F C 2.580 178.331 175.800 -0.081 0.000 1.082 284 F CA 0.635 58.559 58.000 -0.126 0.000 1.360 284 F CB -0.114 38.768 39.000 -0.196 0.000 1.041 284 F HN 0.344 nan 8.300 nan 0.000 0.512 285 R N 0.314 120.868 120.500 0.091 0.000 2.066 285 R HA -0.139 4.201 4.340 -0.000 0.000 0.232 285 R C 1.918 178.221 176.300 0.004 0.000 1.131 285 R CA 1.682 57.807 56.100 0.041 0.000 0.955 285 R CB -0.404 29.913 30.300 0.028 0.000 0.851 285 R HN 0.156 nan 8.270 nan 0.000 0.432 286 D N 0.577 120.965 120.400 -0.019 0.000 2.123 286 D HA -0.166 4.474 4.640 -0.000 0.000 0.196 286 D C 1.952 178.221 176.300 -0.052 0.000 0.992 286 D CA 1.113 55.090 54.000 -0.037 0.000 0.833 286 D CB -0.162 40.608 40.800 -0.050 0.000 0.954 286 D HN 0.221 nan 8.370 nan 0.000 0.455 287 L N 0.537 121.706 121.223 -0.090 0.000 2.056 287 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 287 L C 2.235 179.079 176.870 -0.043 0.000 1.078 287 L CA 1.012 55.793 54.840 -0.098 0.000 0.749 287 L CB -0.377 41.563 42.059 -0.198 0.000 0.901 287 L HN -0.054 nan 8.230 nan 0.000 0.433 288 D N 0.245 120.637 120.400 -0.014 0.000 2.104 288 D HA -0.255 4.385 4.640 -0.000 0.000 0.194 288 D C 2.098 178.401 176.300 0.004 0.000 0.994 288 D CA 1.427 55.435 54.000 0.013 0.000 0.830 288 D CB 0.135 40.954 40.800 0.033 0.000 0.959 288 D HN 0.294 nan 8.370 nan 0.000 0.452 289 E N -0.506 119.693 120.200 -0.003 0.000 2.051 289 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 289 E C 1.993 178.588 176.600 -0.008 0.000 0.991 289 E CA 1.044 57.442 56.400 -0.004 0.000 0.799 289 E CB -0.171 29.525 29.700 -0.007 0.000 0.748 289 E HN 0.271 nan 8.360 nan 0.000 0.449 290 A N 1.193 124.004 122.820 -0.016 0.000 1.933 290 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 290 A C 2.377 179.954 177.584 -0.012 0.000 1.175 290 A CA 1.808 53.835 52.037 -0.017 0.000 0.628 290 A CB -0.743 18.241 19.000 -0.028 0.000 0.814 290 A HN 0.421 nan 8.150 nan 0.000 0.444 291 A N 0.411 123.226 122.820 -0.009 0.000 1.877 291 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 291 A C 2.549 180.134 177.584 0.003 0.000 1.186 291 A CA 2.474 54.511 52.037 -0.001 0.000 0.620 291 A CB -1.083 17.921 19.000 0.008 0.000 0.822 291 A HN 1.057 nan 8.150 nan 0.000 0.443 292 S N 0.035 115.737 115.700 0.004 0.000 2.382 292 S HA -0.145 4.325 4.470 -0.000 0.000 0.228 292 S C 1.441 176.042 174.600 0.001 0.000 1.027 292 S CA 1.376 59.579 58.200 0.004 0.000 0.991 292 S CB -0.343 62.859 63.200 0.005 0.000 0.823 292 S HN 0.472 nan 8.310 nan 0.000 0.469 293 K N 1.347 121.746 120.400 -0.001 0.000 2.569 293 K HA 0.196 4.516 4.320 -0.000 0.000 0.193 293 K C 1.329 177.927 176.600 -0.003 0.000 1.026 293 K CA 0.634 56.919 56.287 -0.003 0.000 1.093 293 K CB -0.739 31.759 32.500 -0.005 0.000 0.849 293 K HN 0.694 nan 8.250 nan 0.000 0.509 294 G N 2.135 110.935 108.800 -0.001 0.000 2.141 294 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.242 294 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.242 294 G C -0.086 174.813 174.900 -0.003 0.000 0.982 294 G CA -0.118 44.982 45.100 -0.001 0.000 0.662 294 G HN 0.391 nan 8.290 nan 0.000 0.527 295 N N 0.352 119.049 118.700 -0.005 0.000 2.399 295 N HA 0.285 5.025 4.740 -0.000 0.000 0.259 295 N C 1.580 177.086 175.510 -0.006 0.000 1.160 295 N CA -0.265 52.781 53.050 -0.008 0.000 0.946 295 N CB 0.874 39.354 38.487 -0.013 0.000 1.156 295 N HN 0.292 nan 8.380 nan 0.000 0.489 296 R N 4.194 124.692 120.500 -0.004 0.000 2.083 296 R HA -0.034 4.306 4.340 -0.000 0.000 0.237 296 R C 1.295 177.594 176.300 -0.001 0.000 1.137 296 R CA 1.670 57.769 56.100 -0.001 0.000 0.951 296 R CB -0.057 30.243 30.300 -0.001 0.000 0.851 296 R HN 0.448 nan 8.270 nan 0.000 0.434 297 K N 0.215 120.612 120.400 -0.004 0.000 2.097 297 K HA -0.024 4.296 4.320 -0.000 0.000 0.206 297 K C 1.983 178.577 176.600 -0.011 0.000 1.049 297 K CA 1.497 57.781 56.287 -0.005 0.000 0.933 297 K CB -0.561 31.933 32.500 -0.009 0.000 0.717 297 K HN 0.312 nan 8.250 nan 0.000 0.442 298 A N 1.398 124.207 122.820 -0.019 0.000 1.898 298 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 298 A C 2.212 179.789 177.584 -0.012 0.000 1.181 298 A CA 1.816 53.834 52.037 -0.031 0.000 0.620 298 A CB -0.345 18.633 19.000 -0.037 0.000 0.819 298 A HN 0.319 nan 8.150 nan 0.000 0.442 299 E N -0.043 120.159 120.200 0.002 0.000 2.051 299 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 299 E C 1.782 178.401 176.600 0.032 0.000 0.991 299 E CA 1.380 57.791 56.400 0.018 0.000 0.799 299 E CB -0.490 29.218 29.700 0.014 0.000 0.748 299 E HN 0.382 nan 8.360 nan 0.000 0.449 300 L N 0.333 121.570 121.223 0.023 0.000 2.046 300 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 300 L C 2.199 179.104 176.870 0.059 0.000 1.077 300 L CA 2.277 57.136 54.840 0.032 0.000 0.747 300 L CB -1.100 40.971 42.059 0.020 0.000 0.896 300 L HN 0.194 nan 8.230 nan 0.000 0.432 301 A N -0.564 122.283 122.820 0.046 0.000 1.902 301 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 301 A C 2.254 179.921 177.584 0.137 0.000 1.181 301 A CA 1.970 54.045 52.037 0.063 0.000 0.623 301 A CB -0.874 18.116 19.000 -0.016 0.000 0.818 301 A HN 0.503 nan 8.150 nan 0.000 0.443 302 L N -0.870 120.423 121.223 0.116 0.000 2.141 302 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 302 L C 2.533 179.562 176.870 0.264 0.000 1.094 302 L CA 1.330 56.297 54.840 0.213 0.000 0.763 302 L CB -0.518 41.628 42.059 0.146 0.000 0.908 302 L HN 0.479 nan 8.230 nan 0.000 0.437 303 E N 0.366 120.671 120.200 0.174 0.000 2.072 303 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 303 E C 2.304 179.026 176.600 0.203 0.000 0.985 303 E CA 1.078 57.570 56.400 0.154 0.000 0.801 303 E CB -0.028 29.714 29.700 0.070 0.000 0.750 303 E HN 0.455 nan 8.360 nan 0.000 0.452 304 I N 0.524 121.214 120.570 0.200 0.000 2.179 304 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 304 I C 2.308 178.608 176.117 0.304 0.000 1.088 304 I CA 0.980 62.422 61.300 0.236 0.000 1.357 304 I CB -0.223 37.894 38.000 0.195 0.000 1.051 304 I HN 0.087 nan 8.210 nan 0.000 0.409 305 F N 1.753 121.831 119.950 0.213 0.000 2.095 305 F HA -0.258 4.269 4.527 -0.000 0.000 0.298 305 F C 2.457 178.390 175.800 0.222 0.000 1.104 305 F CA 1.682 59.829 58.000 0.246 0.000 1.232 305 F CB -0.298 38.908 39.000 0.343 0.000 0.987 305 F HN -0.001 nan 8.300 nan 0.000 0.475 306 A N -0.825 122.165 122.820 0.282 0.000 1.930 306 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 306 A C 2.079 179.726 177.584 0.105 0.000 1.175 306 A CA 1.433 53.564 52.037 0.156 0.000 0.627 306 A CB -1.631 17.511 19.000 0.237 0.000 0.815 306 A HN 0.628 nan 8.150 nan 0.000 0.443 307 Y N 0.907 121.228 120.300 0.034 0.000 2.165 307 Y HA -0.203 4.347 4.550 -0.000 0.000 0.286 307 Y C 2.167 178.065 175.900 -0.003 0.000 1.155 307 Y CA 2.228 60.341 58.100 0.021 0.000 1.164 307 Y CB -0.248 38.233 38.460 0.036 0.000 0.978 307 Y HN 0.270 nan 8.280 nan 0.000 0.513 308 K N -0.814 119.559 120.400 -0.044 0.000 2.097 308 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 308 K C 1.982 178.549 176.600 -0.055 0.000 1.050 308 K CA 1.426 57.652 56.287 -0.102 0.000 0.938 308 K CB -0.266 32.251 32.500 0.027 0.000 0.718 308 K HN 0.203 nan 8.250 nan 0.000 0.442 309 V N 1.797 121.628 119.914 -0.138 0.000 2.358 309 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 309 V C 2.321 178.403 176.094 -0.021 0.000 1.047 309 V CA 1.669 63.921 62.300 -0.081 0.000 1.035 309 V CB -0.384 31.362 31.823 -0.129 0.000 0.658 309 V HN 0.330 nan 8.190 nan 0.000 0.452 310 K N 0.501 120.869 120.400 -0.053 0.000 2.063 310 K HA -0.230 4.090 4.320 -0.000 0.000 0.208 310 K C 2.195 178.713 176.600 -0.136 0.000 1.048 310 K CA 1.686 57.941 56.287 -0.053 0.000 0.928 310 K CB -0.161 32.320 32.500 -0.032 0.000 0.713 310 K HN 0.376 nan 8.250 nan 0.000 0.442 311 K N -0.419 119.817 120.400 -0.274 0.000 2.097 311 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 311 K C 2.056 178.452 176.600 -0.340 0.000 1.049 311 K CA 1.444 57.520 56.287 -0.353 0.000 0.933 311 K CB -0.213 31.975 32.500 -0.519 0.000 0.717 311 K HN 0.134 nan 8.250 nan 0.000 0.442 312 F N 1.348 121.121 119.950 -0.296 0.000 2.234 312 F HA -0.101 4.426 4.527 -0.000 0.000 0.299 312 F C 2.087 177.640 175.800 -0.410 0.000 1.087 312 F CA 0.960 58.701 58.000 -0.431 0.000 1.340 312 F CB -0.209 38.503 39.000 -0.480 0.000 1.031 312 F HN -0.061 nan 8.300 nan 0.000 0.500 313 I N -0.769 119.753 120.570 -0.079 0.000 2.286 313 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 313 I C 2.704 178.801 176.117 -0.032 0.000 1.115 313 I CA 1.410 62.684 61.300 -0.043 0.000 1.392 313 I CB -1.101 36.894 38.000 -0.009 0.000 1.065 313 I HN 0.176 nan 8.210 nan 0.000 0.418 314 G N 0.167 108.923 108.800 -0.073 0.000 2.404 314 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.215 314 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.215 314 G C 1.522 176.400 174.900 -0.036 0.000 1.174 314 G CA 0.681 45.748 45.100 -0.056 0.000 0.780 314 G HN 0.424 nan 8.290 nan 0.000 0.537 315 E N -0.597 119.544 120.200 -0.098 0.000 2.058 315 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 315 E C 2.038 178.785 176.600 0.245 0.000 0.997 315 E CA 1.068 57.455 56.400 -0.021 0.000 0.801 315 E CB -0.195 29.385 29.700 -0.200 0.000 0.746 315 E HN 0.484 nan 8.360 nan 0.000 0.450 316 Y N 0.314 120.627 120.300 0.021 0.000 2.561 316 Y HA 0.072 4.622 4.550 -0.000 0.000 0.291 316 Y C 2.487 178.394 175.900 0.012 0.000 1.141 316 Y CA 0.411 58.531 58.100 0.033 0.000 1.303 316 Y CB -0.376 38.120 38.460 0.060 0.000 1.015 316 Y HN 0.037 nan 8.280 nan 0.000 0.547 317 S N -0.089 115.704 115.700 0.155 0.000 2.402 317 S HA -0.097 4.373 4.470 -0.000 0.000 0.229 317 S C 2.313 176.947 174.600 0.057 0.000 1.021 317 S CA 0.912 59.159 58.200 0.078 0.000 0.974 317 S CB -0.198 63.027 63.200 0.042 0.000 0.800 317 S HN 0.480 nan 8.310 nan 0.000 0.484 318 A N 0.889 123.745 122.820 0.060 0.000 1.897 318 A HA 0.040 4.360 4.320 -0.000 0.000 0.215 318 A C 2.272 179.875 177.584 0.032 0.000 1.181 318 A CA 1.016 53.073 52.037 0.034 0.000 0.620 318 A CB -0.776 18.238 19.000 0.023 0.000 0.821 318 A HN 0.318 nan 8.150 nan 0.000 0.443 319 V N 0.222 120.168 119.914 0.054 0.000 2.287 319 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 319 V C 2.342 178.435 176.094 -0.002 0.000 1.053 319 V CA 2.018 64.325 62.300 0.012 0.000 1.027 319 V CB -0.639 31.153 31.823 -0.052 0.000 0.646 319 V HN 0.568 nan 8.190 nan 0.000 0.447 320 L N -0.055 121.174 121.223 0.010 0.000 2.558 320 L HA 0.167 4.507 4.340 -0.000 0.000 0.225 320 L C 1.096 177.973 176.870 0.010 0.000 1.128 320 L CA 0.338 55.182 54.840 0.006 0.000 0.868 320 L CB -0.477 41.593 42.059 0.020 0.000 1.006 320 L HN 0.515 nan 8.230 nan 0.000 0.454 321 N N 1.519 120.226 118.700 0.011 0.000 2.738 321 N HA -0.151 4.589 4.740 -0.000 0.000 0.249 321 N C 0.037 175.552 175.510 0.009 0.000 1.047 321 N CA 0.988 54.042 53.050 0.006 0.000 0.707 321 N CB -1.023 37.464 38.487 -0.000 0.000 0.937 321 N HN 0.578 nan 8.380 nan 0.000 0.545 322 G N -1.439 107.370 108.800 0.015 0.000 3.338 322 G HA2 0.464 4.424 3.960 -0.000 0.000 0.686 322 G HA3 0.464 4.424 3.960 -0.000 0.000 0.686 322 G C -0.206 174.704 174.900 0.017 0.000 1.053 322 G CA 0.144 45.252 45.100 0.014 0.000 0.852 322 G HN 1.127 nan 8.290 nan 0.000 0.545 323 A N 1.783 124.614 122.820 0.018 0.000 2.294 323 A HA 0.831 5.151 4.320 -0.000 0.000 0.330 323 A C 0.944 178.530 177.584 0.005 0.000 1.133 323 A CA 0.133 52.181 52.037 0.019 0.000 0.836 323 A CB 0.876 19.892 19.000 0.027 0.000 1.190 323 A HN 0.586 nan 8.150 nan 0.000 0.492 324 D N 0.010 120.415 120.400 0.007 0.000 2.277 324 D HA 0.340 4.980 4.640 -0.000 0.000 0.209 324 D C 0.596 176.866 176.300 -0.050 0.000 0.970 324 D CA 1.719 55.718 54.000 -0.002 0.000 0.874 324 D CB 0.411 41.228 40.800 0.029 0.000 0.982 324 D HN 0.725 nan 8.370 nan 0.000 0.504 325 A N -0.084 122.703 122.820 -0.055 0.000 2.612 325 A HA 0.561 4.881 4.320 -0.000 0.000 0.293 325 A C -1.435 176.092 177.584 -0.096 0.000 1.075 325 A CA -0.568 51.372 52.037 -0.162 0.000 0.680 325 A CB 1.617 20.465 19.000 -0.253 0.000 1.279 325 A HN -0.117 nan 8.150 nan 0.000 0.411 326 V N 0.883 120.711 119.914 -0.143 0.000 2.495 326 V HA 0.604 4.724 4.120 -0.000 0.000 0.298 326 V C -0.501 175.521 176.094 -0.119 0.000 1.031 326 V CA -0.555 61.673 62.300 -0.120 0.000 0.871 326 V CB 1.569 33.330 31.823 -0.103 0.000 0.988 326 V HN 0.732 nan 8.190 nan 0.000 0.432 327 V N 4.858 124.689 119.914 -0.139 0.000 2.555 327 V HA 0.562 4.682 4.120 -0.000 0.000 0.302 327 V C -0.847 175.085 176.094 -0.270 0.000 1.038 327 V CA -0.527 61.753 62.300 -0.033 0.000 0.887 327 V CB 1.757 33.639 31.823 0.098 0.000 0.991 327 V HN 0.669 nan 8.190 nan 0.000 0.434 328 F N 2.402 122.405 119.950 0.090 0.000 2.458 328 F HA 0.745 5.272 4.527 -0.000 0.000 0.336 328 F C 0.457 176.270 175.800 0.022 0.000 1.114 328 F CA -0.105 57.924 58.000 0.047 0.000 0.987 328 F CB 2.232 41.253 39.000 0.036 0.000 1.130 328 F HN 0.521 nan 8.300 nan 0.000 0.458 329 T N 1.601 116.219 114.554 0.107 0.000 2.731 329 T HA 0.770 5.120 4.350 -0.000 0.000 0.300 329 T C -0.884 173.713 174.700 -0.171 0.000 1.283 329 T CA 0.230 62.325 62.100 -0.007 0.000 1.005 329 T CB 1.132 69.991 68.868 -0.015 0.000 1.420 329 T HN 1.547 nan 8.240 nan 0.000 0.503 330 A N -0.580 122.083 122.820 -0.262 0.000 5.551 330 A HA 0.167 4.487 4.320 -0.000 0.000 0.463 330 A C 1.382 178.833 177.584 -0.220 0.000 1.540 330 A CA 0.920 52.712 52.037 -0.409 0.000 0.523 330 A CB -1.932 16.481 19.000 -0.978 0.000 2.585 330 A HN 2.131 nan 8.150 nan 0.000 0.451 331 G N -0.711 107.971 108.800 -0.196 0.000 2.681 331 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 331 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 331 G C 1.423 176.254 174.900 -0.116 0.000 1.210 331 G CA 2.069 47.096 45.100 -0.121 0.000 0.783 331 G HN 1.178 nan 8.290 nan 0.000 0.609 332 I N 1.027 121.497 120.570 -0.167 0.000 2.233 332 I HA 0.003 4.173 4.170 -0.000 0.000 0.243 332 I C 3.153 179.225 176.117 -0.075 0.000 1.093 332 I CA 0.914 62.111 61.300 -0.171 0.000 1.380 332 I CB -0.676 37.111 38.000 -0.355 0.000 1.067 332 I HN 0.266 nan 8.210 nan 0.000 0.413 333 G N 0.564 109.346 108.800 -0.029 0.000 2.442 333 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.219 333 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.219 333 G C 1.542 176.476 174.900 0.057 0.000 1.141 333 G CA 0.795 45.951 45.100 0.094 0.000 0.763 333 G HN 0.432 nan 8.290 nan 0.000 0.554 334 E N 0.122 120.324 120.200 0.003 0.000 2.170 334 E HA 0.007 4.357 4.350 -0.000 0.000 0.191 334 E C 1.959 178.553 176.600 -0.010 0.000 0.981 334 E CA 0.571 56.974 56.400 0.007 0.000 0.830 334 E CB 0.116 29.808 29.700 -0.013 0.000 0.775 334 E HN 0.331 nan 8.360 nan 0.000 0.470 335 N N -0.073 118.611 118.700 -0.028 0.000 2.368 335 N HA -0.009 4.731 4.740 -0.000 0.000 0.178 335 N C 0.227 175.720 175.510 -0.029 0.000 1.076 335 N CA 0.205 53.240 53.050 -0.026 0.000 0.889 335 N CB 0.877 39.348 38.487 -0.026 0.000 1.040 335 N HN -0.137 nan 8.380 nan 0.000 0.463 336 S N 0.788 116.464 115.700 -0.040 0.000 2.464 336 S HA 0.498 4.968 4.470 -0.000 0.000 0.313 336 S C 1.061 175.628 174.600 -0.054 0.000 1.078 336 S CA -0.543 57.636 58.200 -0.036 0.000 1.096 336 S CB 0.520 63.703 63.200 -0.028 0.000 1.032 336 S HN 0.292 nan 8.310 nan 0.000 0.498 337 A N 4.006 126.800 122.820 -0.043 0.000 1.933 337 A HA -0.050 4.270 4.320 -0.000 0.000 0.218 337 A C 2.362 179.917 177.584 -0.049 0.000 1.175 337 A CA 1.887 53.892 52.037 -0.055 0.000 0.628 337 A CB -0.951 18.029 19.000 -0.033 0.000 0.814 337 A HN 1.014 nan 8.150 nan 0.000 0.444 338 S N -0.087 115.600 115.700 -0.022 0.000 2.387 338 S HA -0.054 4.416 4.470 -0.000 0.000 0.226 338 S C 1.856 176.460 174.600 0.007 0.000 1.026 338 S CA 1.272 59.470 58.200 -0.003 0.000 0.972 338 S CB -0.669 62.539 63.200 0.014 0.000 0.814 338 S HN 0.458 nan 8.310 nan 0.000 0.477 339 I N 1.570 122.148 120.570 0.014 0.000 2.315 339 I HA -0.087 4.083 4.170 -0.000 0.000 0.248 339 I C 3.038 179.148 176.117 -0.011 0.000 1.117 339 I CA 0.949 62.283 61.300 0.057 0.000 1.404 339 I CB -0.265 37.791 38.000 0.093 0.000 1.071 339 I HN 0.235 nan 8.210 nan 0.000 0.419 340 R N 0.496 120.918 120.500 -0.131 0.000 2.096 340 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 340 R C 2.333 178.520 176.300 -0.189 0.000 1.127 340 R CA 0.944 56.853 56.100 -0.320 0.000 0.968 340 R CB -0.258 29.772 30.300 -0.450 0.000 0.861 340 R HN 0.167 nan 8.270 nan 0.000 0.440 341 K N 1.306 121.648 120.400 -0.096 0.000 2.002 341 K HA -0.125 4.195 4.320 -0.000 0.000 0.209 341 K C 2.030 178.627 176.600 -0.006 0.000 1.048 341 K CA 1.501 57.761 56.287 -0.045 0.000 0.930 341 K CB -0.156 32.332 32.500 -0.021 0.000 0.714 341 K HN 0.128 nan 8.250 nan 0.000 0.438 342 R N 0.126 120.640 120.500 0.023 0.000 2.091 342 R HA -0.083 4.257 4.340 -0.000 0.000 0.238 342 R C 2.510 178.854 176.300 0.073 0.000 1.136 342 R CA 1.708 57.846 56.100 0.063 0.000 0.959 342 R CB -0.410 29.954 30.300 0.106 0.000 0.856 342 R HN 0.217 nan 8.270 nan 0.000 0.437 343 I N 0.575 121.181 120.570 0.061 0.000 2.252 343 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 343 I C 1.785 177.946 176.117 0.074 0.000 1.102 343 I CA 1.255 62.603 61.300 0.081 0.000 1.385 343 I CB -0.093 37.969 38.000 0.104 0.000 1.064 343 I HN 0.125 nan 8.210 nan 0.000 0.414 344 L N -0.011 121.232 121.223 0.032 0.000 2.591 344 L HA 0.071 4.411 4.340 -0.000 0.000 0.228 344 L C 0.567 177.458 176.870 0.035 0.000 1.133 344 L CA 0.021 54.887 54.840 0.043 0.000 0.880 344 L CB -0.555 41.510 42.059 0.009 0.000 1.033 344 L HN 0.096 nan 8.230 nan 0.000 0.450 345 T N 0.365 114.940 114.554 0.035 0.000 2.884 345 T HA 0.380 4.730 4.350 -0.000 0.000 0.298 345 T C 1.034 175.760 174.700 0.042 0.000 0.998 345 T CA 0.530 62.650 62.100 0.034 0.000 1.124 345 T CB 1.211 70.100 68.868 0.034 0.000 0.931 345 T HN 0.466 nan 8.240 nan 0.000 0.531 346 G N 2.400 111.221 108.800 0.034 0.000 2.182 346 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.248 346 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.248 346 G C 0.371 175.291 174.900 0.033 0.000 1.042 346 G CA -0.121 45.000 45.100 0.035 0.000 0.775 346 G HN 0.703 nan 8.290 nan 0.000 0.501 347 L N 0.421 121.661 121.223 0.029 0.000 3.069 347 L HA 0.203 4.543 4.340 -0.000 0.000 0.271 347 L C 2.047 178.928 176.870 0.019 0.000 1.201 347 L CA 0.417 55.273 54.840 0.025 0.000 1.015 347 L CB 0.122 42.200 42.059 0.032 0.000 1.371 347 L HN 0.388 nan 8.230 nan 0.000 0.574 348 D N 0.361 120.771 120.400 0.017 0.000 2.218 348 D HA -0.167 4.473 4.640 -0.000 0.000 0.204 348 D C 1.826 178.132 176.300 0.010 0.000 0.976 348 D CA 1.332 55.340 54.000 0.012 0.000 0.853 348 D CB -0.041 40.766 40.800 0.012 0.000 0.939 348 D HN 0.284 nan 8.370 nan 0.000 0.481 349 G N 1.654 110.461 108.800 0.011 0.000 2.479 349 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.220 349 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.220 349 G C 1.702 176.606 174.900 0.007 0.000 1.115 349 G CA 0.882 45.987 45.100 0.009 0.000 0.757 349 G HN 0.583 nan 8.290 nan 0.000 0.560 350 I N -4.134 116.440 120.570 0.007 0.000 3.762 350 I HA 0.601 4.771 4.170 -0.000 0.000 0.333 350 I C 1.137 177.257 176.117 0.005 0.000 1.566 350 I CA -0.018 61.285 61.300 0.005 0.000 1.129 350 I CB 0.331 38.334 38.000 0.005 0.000 1.218 350 I HN 0.082 nan 8.210 nan 0.000 0.456 351 G N 2.008 110.811 108.800 0.004 0.000 2.157 351 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.248 351 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.248 351 G C -0.037 174.863 174.900 -0.001 0.000 0.979 351 G CA 0.098 45.199 45.100 0.001 0.000 0.650 351 G HN 0.490 nan 8.290 nan 0.000 0.529 352 I N 0.680 121.253 120.570 0.006 0.000 2.339 352 I HA 0.526 4.696 4.170 -0.000 0.000 0.290 352 I C 0.117 176.242 176.117 0.013 0.000 0.994 352 I CA -0.544 60.762 61.300 0.009 0.000 1.191 352 I CB 1.785 39.800 38.000 0.024 0.000 1.343 352 I HN -0.007 nan 8.210 nan 0.000 0.458 353 K N 7.905 128.310 120.400 0.008 0.000 2.553 353 K HA 0.590 4.910 4.320 -0.000 0.000 0.250 353 K C -1.254 175.350 176.600 0.007 0.000 0.953 353 K CA -0.573 55.719 56.287 0.009 0.000 0.800 353 K CB 2.510 35.014 32.500 0.007 0.000 1.243 353 K HN 0.651 nan 8.250 nan 0.000 0.435 354 I N -0.952 119.622 120.570 0.007 0.000 2.910 354 I HA 0.526 4.696 4.170 -0.000 0.000 0.310 354 I C -0.629 175.490 176.117 0.005 0.000 1.043 354 I CA -0.726 60.577 61.300 0.005 0.000 1.053 354 I CB 1.860 39.858 38.000 -0.003 0.000 1.242 354 I HN 0.431 nan 8.210 nan 0.000 0.452 355 D N 2.863 123.267 120.400 0.007 0.000 2.373 355 D HA 0.127 4.767 4.640 -0.000 0.000 0.227 355 D C 0.319 176.621 176.300 0.003 0.000 1.091 355 D CA -0.146 53.859 54.000 0.008 0.000 0.840 355 D CB 1.329 42.138 40.800 0.014 0.000 1.060 355 D HN 0.573 nan 8.370 nan 0.000 0.502 356 D N 2.790 123.190 120.400 0.000 0.000 2.182 356 D HA -0.169 4.471 4.640 -0.000 0.000 0.201 356 D C 1.228 177.527 176.300 -0.002 0.000 0.986 356 D CA 1.024 55.022 54.000 -0.004 0.000 0.847 356 D CB 0.570 41.369 40.800 -0.002 0.000 0.942 356 D HN 0.549 nan 8.370 nan 0.000 0.467 357 E N 0.935 121.137 120.200 0.003 0.000 2.076 357 E HA -0.048 4.302 4.350 -0.000 0.000 0.190 357 E C 2.037 178.641 176.600 0.006 0.000 0.979 357 E CA 0.470 56.872 56.400 0.004 0.000 0.807 357 E CB -0.154 29.549 29.700 0.006 0.000 0.761 357 E HN 0.329 nan 8.360 nan 0.000 0.454 358 K N 0.911 121.317 120.400 0.010 0.000 2.147 358 K HA -0.115 4.205 4.320 -0.000 0.000 0.205 358 K C 1.839 178.446 176.600 0.012 0.000 1.049 358 K CA 1.019 57.316 56.287 0.017 0.000 0.936 358 K CB -0.173 32.343 32.500 0.027 0.000 0.722 358 K HN -0.019 nan 8.250 nan 0.000 0.446 359 N N 1.582 120.283 118.700 0.001 0.000 2.519 359 N HA -0.123 4.617 4.740 -0.000 0.000 0.186 359 N C 1.018 176.519 175.510 -0.016 0.000 1.062 359 N CA 1.090 54.131 53.050 -0.015 0.000 0.910 359 N CB 0.168 38.636 38.487 -0.032 0.000 0.958 359 N HN 0.125 nan 8.380 nan 0.000 0.445 360 K N -0.563 119.832 120.400 -0.007 0.000 2.361 360 K HA 0.145 4.465 4.320 -0.000 0.000 0.196 360 K C 0.219 176.818 176.600 -0.002 0.000 1.039 360 K CA 0.034 56.317 56.287 -0.006 0.000 1.001 360 K CB 0.406 32.904 32.500 -0.003 0.000 0.795 360 K HN 0.211 nan 8.250 nan 0.000 0.495 361 I N 1.867 122.439 120.570 0.003 0.000 2.813 361 I HA -0.055 4.115 4.170 -0.000 0.000 0.287 361 I C 0.330 176.450 176.117 0.006 0.000 1.196 361 I CA 0.386 61.690 61.300 0.007 0.000 1.421 361 I CB 0.494 38.503 38.000 0.014 0.000 1.365 361 I HN 0.049 nan 8.210 nan 0.000 0.591 362 R N 2.569 123.072 120.500 0.006 0.000 2.795 362 R HA 0.457 4.797 4.340 -0.000 0.000 0.275 362 R C 0.076 176.380 176.300 0.006 0.000 0.981 362 R CA -0.448 55.654 56.100 0.004 0.000 0.917 362 R CB 1.906 32.205 30.300 -0.001 0.000 1.202 362 R HN 0.864 nan 8.270 nan 0.000 0.469 363 G N 1.974 110.778 108.800 0.007 0.000 2.323 363 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.292 363 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.292 363 G C -0.403 174.504 174.900 0.012 0.000 1.040 363 G CA 0.180 45.284 45.100 0.007 0.000 0.942 363 G HN 0.308 nan 8.290 nan 0.000 0.506 364 Q N -0.614 119.196 119.800 0.018 0.000 2.353 364 Q HA 0.246 4.586 4.340 -0.000 0.000 0.275 364 Q C -0.381 175.633 176.000 0.024 0.000 1.029 364 Q CA -0.689 55.124 55.803 0.017 0.000 0.848 364 Q CB 1.464 30.211 28.738 0.015 0.000 1.390 364 Q HN 0.608 nan 8.270 nan 0.000 0.401 365 E N 2.196 122.401 120.200 0.009 0.000 2.299 365 E HA 0.393 4.743 4.350 -0.000 0.000 0.272 365 E C -0.326 176.274 176.600 0.000 0.000 1.043 365 E CA 0.173 56.569 56.400 -0.006 0.000 0.895 365 E CB 0.878 30.544 29.700 -0.057 0.000 1.011 365 E HN 0.356 nan 8.360 nan 0.000 0.432 366 I N 1.977 122.577 120.570 0.050 0.000 2.841 366 I HA 0.141 4.311 4.170 -0.000 0.000 0.298 366 I C -1.649 174.598 176.117 0.216 0.000 1.304 366 I CA -0.841 60.511 61.300 0.086 0.000 1.019 366 I CB 2.369 40.411 38.000 0.069 0.000 1.282 366 I HN 0.329 nan 8.210 nan 0.000 0.432 367 D N 6.695 127.248 120.400 0.255 0.000 2.316 367 D HA 0.295 4.935 4.640 -0.000 0.000 0.245 367 D C 0.639 177.043 176.300 0.174 0.000 1.171 367 D CA -0.214 54.008 54.000 0.370 0.000 0.856 367 D CB 1.023 42.052 40.800 0.382 0.000 1.090 367 D HN 0.513 nan 8.370 nan 0.000 0.476 368 I N 0.786 121.435 120.570 0.131 0.000 3.976 368 I HA 0.201 4.371 4.170 -0.000 0.000 0.337 368 I C 0.208 176.350 176.117 0.040 0.000 1.359 368 I CA -0.561 60.781 61.300 0.070 0.000 1.098 368 I CB 0.070 38.100 38.000 0.050 0.000 1.027 368 I HN 0.095 nan 8.210 nan 0.000 0.394 369 S N 1.283 117.003 115.700 0.033 0.000 2.632 369 S HA 0.399 4.869 4.470 -0.000 0.000 0.271 369 S C 0.657 175.268 174.600 0.018 0.000 1.260 369 S CA -0.172 58.034 58.200 0.010 0.000 1.010 369 S CB 0.884 64.070 63.200 -0.024 0.000 0.965 369 S HN 0.434 nan 8.310 nan 0.000 0.534 370 T N -0.883 113.678 114.554 0.012 0.000 2.900 370 T HA 0.255 4.605 4.350 -0.000 0.000 0.307 370 T C -1.507 173.203 174.700 0.016 0.000 1.065 370 T CA -1.305 60.803 62.100 0.014 0.000 1.105 370 T CB 0.108 68.982 68.868 0.011 0.000 0.979 370 T HN 0.529 nan 8.240 nan 0.000 0.544 371 P HA -0.082 nan 4.420 nan 0.000 0.222 371 P C 0.847 178.157 177.300 0.016 0.000 1.147 371 P CA 1.032 64.145 63.100 0.022 0.000 0.790 371 P CB 0.077 31.791 31.700 0.023 0.000 0.780 372 D N -0.420 119.987 120.400 0.012 0.000 2.350 372 D HA 0.062 4.702 4.640 -0.000 0.000 0.213 372 D C 0.702 177.005 176.300 0.005 0.000 1.031 372 D CA -0.135 53.871 54.000 0.009 0.000 0.861 372 D CB -0.529 40.276 40.800 0.009 0.000 0.926 372 D HN 0.001 nan 8.370 nan 0.000 0.520 373 A N 1.320 124.141 122.820 0.002 0.000 2.511 373 A HA 0.055 4.375 4.320 -0.000 0.000 0.242 373 A C 1.383 178.962 177.584 -0.009 0.000 1.069 373 A CA -0.176 51.859 52.037 -0.004 0.000 0.763 373 A CB 0.451 19.446 19.000 -0.009 0.000 1.001 373 A HN 0.150 nan 8.150 nan 0.000 0.498 374 K N 1.752 122.147 120.400 -0.008 0.000 2.097 374 K HA -0.015 4.305 4.320 -0.000 0.000 0.205 374 K C 0.057 176.645 176.600 -0.021 0.000 1.050 374 K CA 1.205 57.487 56.287 -0.009 0.000 0.938 374 K CB -0.051 32.447 32.500 -0.004 0.000 0.718 374 K HN 0.528 nan 8.250 nan 0.000 0.442 375 V N 3.332 123.226 119.914 -0.033 0.000 2.398 375 V HA 0.274 4.394 4.120 -0.000 0.000 0.286 375 V C -0.122 175.905 176.094 -0.112 0.000 1.026 375 V CA -0.964 61.299 62.300 -0.061 0.000 0.868 375 V CB 1.430 33.227 31.823 -0.043 0.000 0.982 375 V HN 0.195 nan 8.190 nan 0.000 0.443 376 R N 2.866 123.240 120.500 -0.210 0.000 2.490 376 R HA 0.555 4.895 4.340 -0.000 0.000 0.278 376 R C -0.852 175.158 176.300 -0.483 0.000 1.069 376 R CA -0.449 55.418 56.100 -0.388 0.000 1.080 376 R CB 1.540 31.431 30.300 -0.682 0.000 1.030 376 R HN 0.468 nan 8.270 nan 0.000 0.491 377 V N 4.768 124.455 119.914 -0.379 0.000 2.376 377 V HA 0.341 4.461 4.120 -0.000 0.000 0.287 377 V C -0.827 175.223 176.094 -0.073 0.000 1.015 377 V CA -0.595 61.606 62.300 -0.164 0.000 0.834 377 V CB 0.815 32.672 31.823 0.057 0.000 1.001 377 V HN 0.437 nan 8.190 nan 0.000 0.428 378 F N 3.472 123.505 119.950 0.138 0.000 2.450 378 F HA 0.646 5.173 4.527 -0.000 0.000 0.332 378 F C 0.206 176.103 175.800 0.162 0.000 1.093 378 F CA -1.272 56.795 58.000 0.111 0.000 1.003 378 F CB 1.791 40.829 39.000 0.063 0.000 1.151 378 F HN 0.128 nan 8.300 nan 0.000 0.474 379 V N 4.712 124.823 119.914 0.327 0.000 2.370 379 V HA 0.458 4.578 4.120 -0.000 0.000 0.283 379 V C -0.165 176.026 176.094 0.162 0.000 1.023 379 V CA -0.551 61.890 62.300 0.234 0.000 0.857 379 V CB 1.279 33.190 31.823 0.147 0.000 0.985 379 V HN 0.534 nan 8.190 nan 0.000 0.443 380 I N 7.039 127.693 120.570 0.141 0.000 2.497 380 I HA 0.363 4.533 4.170 -0.000 0.000 0.284 380 I C -2.664 173.507 176.117 0.089 0.000 1.060 380 I CA -2.003 59.349 61.300 0.086 0.000 1.071 380 I CB 2.662 40.697 38.000 0.057 0.000 1.216 380 I HN 0.407 nan 8.210 nan 0.000 0.442 381 P HA 0.016 nan 4.420 nan 0.000 0.268 381 P C -0.100 177.275 177.300 0.125 0.000 1.204 381 P CA 0.209 63.348 63.100 0.064 0.000 0.768 381 P CB 0.645 32.371 31.700 0.045 0.000 0.842 382 T N 2.506 117.096 114.554 0.061 0.000 2.913 382 T HA 0.277 4.627 4.350 -0.000 0.000 0.287 382 T C 0.071 174.689 174.700 -0.137 0.000 1.008 382 T CA -0.307 61.832 62.100 0.064 0.000 1.067 382 T CB -0.121 68.761 68.868 0.023 0.000 0.996 382 T HN 0.223 nan 8.240 nan 0.000 0.513 383 N N 2.339 120.738 118.700 -0.502 0.000 2.752 383 N HA 0.197 4.937 4.740 -0.000 0.000 0.260 383 N C 0.608 175.766 175.510 -0.586 0.000 1.562 383 N CA -0.255 52.435 53.050 -0.599 0.000 0.788 383 N CB 0.728 38.728 38.487 -0.812 0.000 1.192 383 N HN 0.699 nan 8.380 nan 0.000 0.503 384 E N 0.142 120.166 120.200 -0.293 0.000 2.110 384 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 384 E C 0.654 177.152 176.600 -0.170 0.000 0.988 384 E CA 1.340 57.628 56.400 -0.188 0.000 0.804 384 E CB 0.378 30.034 29.700 -0.074 0.000 0.745 384 E HN 0.468 nan 8.360 nan 0.000 0.458 385 E N 0.654 120.757 120.200 -0.162 0.000 2.077 385 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 385 E C 1.883 178.408 176.600 -0.124 0.000 0.989 385 E CA 0.602 56.929 56.400 -0.121 0.000 0.800 385 E CB -0.154 29.486 29.700 -0.101 0.000 0.746 385 E HN 0.115 nan 8.360 nan 0.000 0.452 386 L N 0.387 121.508 121.223 -0.171 0.000 2.093 386 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 386 L C 1.997 178.810 176.870 -0.095 0.000 1.085 386 L CA 1.935 56.699 54.840 -0.126 0.000 0.755 386 L CB -0.775 41.201 42.059 -0.138 0.000 0.904 386 L HN 0.100 nan 8.230 nan 0.000 0.435 387 A N -0.196 122.544 122.820 -0.134 0.000 1.898 387 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 387 A C 2.279 179.836 177.584 -0.045 0.000 1.181 387 A CA 1.952 53.952 52.037 -0.062 0.000 0.620 387 A CB -0.799 18.160 19.000 -0.067 0.000 0.819 387 A HN 0.492 nan 8.150 nan 0.000 0.442 388 I N -0.259 120.274 120.570 -0.062 0.000 2.226 388 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 388 I C 2.948 179.041 176.117 -0.039 0.000 1.100 388 I CA 1.045 62.316 61.300 -0.048 0.000 1.374 388 I CB -0.325 37.639 38.000 -0.061 0.000 1.057 388 I HN 0.371 nan 8.210 nan 0.000 0.413 389 A N 0.735 123.528 122.820 -0.045 0.000 1.933 389 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 389 A C 2.378 179.952 177.584 -0.018 0.000 1.175 389 A CA 1.343 53.360 52.037 -0.033 0.000 0.628 389 A CB -0.511 18.467 19.000 -0.037 0.000 0.814 389 A HN 0.301 nan 8.150 nan 0.000 0.444 390 R N -0.383 120.108 120.500 -0.014 0.000 2.073 390 R HA -0.115 4.225 4.340 -0.000 0.000 0.234 390 R C 2.139 178.444 176.300 0.007 0.000 1.134 390 R CA 1.472 57.572 56.100 0.000 0.000 0.952 390 R CB -0.272 30.033 30.300 0.009 0.000 0.850 390 R HN 0.542 nan 8.270 nan 0.000 0.433 391 E N -0.090 120.115 120.200 0.008 0.000 2.077 391 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 391 E C 2.042 178.653 176.600 0.018 0.000 0.989 391 E CA 1.581 57.993 56.400 0.019 0.000 0.800 391 E CB -0.284 29.428 29.700 0.020 0.000 0.746 391 E HN 0.326 nan 8.360 nan 0.000 0.452 392 T N 1.571 116.129 114.554 0.006 0.000 2.684 392 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 392 T C 1.923 176.630 174.700 0.012 0.000 1.036 392 T CA 2.023 64.127 62.100 0.007 0.000 1.148 392 T CB -0.164 68.698 68.868 -0.009 0.000 0.863 392 T HN 0.076 nan 8.240 nan 0.000 0.436 393 K N 1.448 121.852 120.400 0.007 0.000 2.009 393 K HA -0.146 4.174 4.320 -0.000 0.000 0.210 393 K C 2.133 178.743 176.600 0.016 0.000 1.049 393 K CA 1.820 58.112 56.287 0.009 0.000 0.929 393 K CB -0.337 32.166 32.500 0.004 0.000 0.714 393 K HN 0.402 nan 8.250 nan 0.000 0.440 394 E N -0.013 120.199 120.200 0.019 0.000 2.070 394 E HA -0.187 4.163 4.350 -0.000 0.000 0.197 394 E C 2.020 178.638 176.600 0.030 0.000 1.004 394 E CA 1.534 57.949 56.400 0.025 0.000 0.805 394 E CB -0.152 29.565 29.700 0.029 0.000 0.744 394 E HN 0.297 nan 8.360 nan 0.000 0.451 395 I N 0.592 121.184 120.570 0.036 0.000 2.202 395 I HA -0.189 3.980 4.170 -0.000 0.000 0.242 395 I C 2.425 178.565 176.117 0.038 0.000 1.091 395 I CA 0.974 62.300 61.300 0.044 0.000 1.368 395 I CB -0.822 37.210 38.000 0.053 0.000 1.058 395 I HN 0.034 nan 8.210 nan 0.000 0.410 396 V N 0.666 120.599 119.914 0.032 0.000 2.626 396 V HA -0.223 3.897 4.120 -0.000 0.000 0.252 396 V C 2.411 178.519 176.094 0.024 0.000 1.067 396 V CA 1.484 63.801 62.300 0.029 0.000 1.081 396 V CB -0.526 31.312 31.823 0.024 0.000 0.686 396 V HN 0.409 nan 8.190 nan 0.000 0.468 397 E N -1.003 119.210 120.200 0.022 0.000 2.285 397 E HA -0.058 4.292 4.350 -0.000 0.000 0.194 397 E C 1.212 177.824 176.600 0.020 0.000 0.997 397 E CA 0.822 57.233 56.400 0.019 0.000 0.845 397 E CB 0.313 30.023 29.700 0.016 0.000 0.782 397 E HN 0.566 nan 8.360 nan 0.000 0.491 398 T N 0.000 114.569 114.554 0.025 0.000 3.816 398 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 398 T CA 0.000 62.115 62.100 0.025 0.000 1.349 398 T CB 0.000 68.884 68.868 0.026 0.000 0.612 398 T HN 0.000 nan 8.240 nan 0.000 0.658