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 1xu9_1_D DATA FIRST_RESID 20 DATA SEQUENCE QQPLNEEFRP EMLQGKKVIV TGASKGIGRE MAYHLAKMGA HVVVTARSKE DATA SEQUENCE TLQKVVSHCL ELGAASAHYI AGTMEDMTFA EQFVAQAGKL MGGLDMLILN DATA SEQUENCE HITNTSLNLF HDDIHHVRKS MEVNFLSYVV LTVAALPMLK QSNGSIVVVS DATA SEQUENCE SLAGKVAYPM VAAYSASKFA LDGFFSSIRK EYSVSRVNVS ITLCVLGLID DATA SEQUENCE TETAMKAVSX XXXMQAAPKE ECALEIIKGG ALRQEEVYYD SSLWTTLLIR DATA SEQUENCE NPSRKILEFL YS 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 20 Q HA 0.000 nan 4.340 nan 0.000 0.214 20 Q C 0.000 176.020 176.000 0.033 0.000 1.003 20 Q CA 0.000 55.832 55.803 0.049 0.000 1.022 20 Q CB 0.000 28.775 28.738 0.062 0.000 1.108 21 Q N 2.053 121.872 119.800 0.031 0.000 2.322 21 Q HA 0.495 4.830 4.340 -0.008 0.000 0.256 21 Q C -2.145 173.869 176.000 0.023 0.000 0.960 21 Q CA -1.456 54.359 55.803 0.021 0.000 0.934 21 Q CB 1.024 29.772 28.738 0.018 0.000 1.200 21 Q HN 0.327 nan 8.270 nan 0.000 0.435 22 P HA 0.145 nan 4.420 nan 0.000 0.275 22 P C -0.202 177.113 177.300 0.024 0.000 1.227 22 P CA -0.373 62.742 63.100 0.025 0.000 0.781 22 P CB 0.924 32.637 31.700 0.022 0.000 0.906 23 L N 2.600 123.842 121.223 0.031 0.000 2.559 23 L HA 0.005 4.340 4.340 -0.008 0.000 0.274 23 L C 1.251 178.137 176.870 0.027 0.000 1.205 23 L CA 0.160 55.018 54.840 0.029 0.000 0.907 23 L CB -0.496 41.586 42.059 0.037 0.000 1.153 23 L HN 0.419 nan 8.230 nan 0.000 0.490 24 N N 4.948 123.659 118.700 0.019 0.000 3.124 24 N HA 0.082 4.817 4.740 -0.008 0.000 0.284 24 N C -0.813 174.707 175.510 0.016 0.000 1.209 24 N CA -0.117 52.942 53.050 0.016 0.000 1.149 24 N CB 0.049 38.541 38.487 0.009 0.000 1.434 24 N HN 0.697 nan 8.380 nan 0.000 0.529 25 E N -0.243 119.972 120.200 0.025 0.000 2.396 25 E HA 0.232 4.577 4.350 -0.008 0.000 0.280 25 E C -1.254 175.372 176.600 0.042 0.000 1.065 25 E CA -0.891 55.523 56.400 0.023 0.000 0.831 25 E CB 0.607 30.314 29.700 0.011 0.000 1.272 25 E HN -0.031 nan 8.360 nan 0.000 0.443 26 E N 0.941 121.164 120.200 0.039 0.000 2.383 26 E HA 0.160 4.505 4.350 -0.008 0.000 0.264 26 E C -0.582 176.072 176.600 0.089 0.000 1.050 26 E CA -0.244 56.197 56.400 0.069 0.000 0.896 26 E CB 0.569 30.300 29.700 0.052 0.000 0.982 26 E HN 0.406 nan 8.360 nan 0.000 0.424 27 F N 2.596 122.545 119.950 -0.002 0.000 2.529 27 F HA 0.066 4.588 4.527 -0.009 0.000 0.365 27 F C 0.285 176.082 175.800 -0.005 0.000 1.102 27 F CA 0.333 58.330 58.000 -0.006 0.000 1.271 27 F CB 0.477 39.470 39.000 -0.012 0.000 1.120 27 F HN 0.201 nan 8.300 nan 0.000 0.579 28 R N 6.924 126.866 120.500 -0.930 0.000 2.621 28 R HA 0.277 4.612 4.340 -0.008 0.000 0.292 28 R C -2.017 173.591 176.300 -1.153 0.000 0.969 28 R CA -1.787 53.872 56.100 -0.734 0.000 0.887 28 R CB 1.519 31.608 30.300 -0.352 0.000 1.180 28 R HN 0.359 nan 8.270 nan 0.000 0.450 29 P HA -0.163 nan 4.420 nan 0.000 0.221 29 P C 0.237 177.417 177.300 -0.201 0.000 1.145 29 P CA 1.237 64.175 63.100 -0.270 0.000 0.795 29 P CB 0.437 32.136 31.700 -0.001 0.000 0.775 30 E N -0.714 119.358 120.200 -0.213 0.000 2.265 30 E HA -0.071 4.274 4.350 -0.008 0.000 0.196 30 E C 2.046 178.572 176.600 -0.124 0.000 0.996 30 E CA 0.887 57.209 56.400 -0.129 0.000 0.832 30 E CB -0.886 28.748 29.700 -0.110 0.000 0.756 30 E HN 0.293 nan 8.360 nan 0.000 0.491 31 M N -0.398 119.077 119.600 -0.208 0.000 2.346 31 M HA -0.123 4.352 4.480 -0.008 0.000 0.263 31 M C 0.917 177.203 176.300 -0.024 0.000 1.064 31 M CA 0.836 56.059 55.300 -0.128 0.000 1.083 31 M CB 0.123 32.611 32.600 -0.187 0.000 1.399 31 M HN 0.106 nan 8.290 nan 0.000 0.435 32 L N -0.570 120.654 121.223 0.001 0.000 2.616 32 L HA 0.177 4.512 4.340 -0.008 0.000 0.229 32 L C 0.849 177.744 176.870 0.042 0.000 1.110 32 L CA 0.509 55.385 54.840 0.061 0.000 0.884 32 L CB -0.646 41.485 42.059 0.120 0.000 1.115 32 L HN 0.313 nan 8.230 nan 0.000 0.481 33 Q N 0.114 119.921 119.800 0.012 0.000 2.255 33 Q HA 0.254 4.589 4.340 -0.008 0.000 0.280 33 Q C 1.196 177.214 176.000 0.031 0.000 1.068 33 Q CA 0.958 56.765 55.803 0.007 0.000 0.911 33 Q CB 0.362 29.093 28.738 -0.012 0.000 1.157 33 Q HN 0.483 nan 8.270 nan 0.000 0.380 34 G N 3.146 111.970 108.800 0.041 0.000 2.184 34 G HA2 -0.240 3.715 3.960 -0.008 0.000 0.264 34 G HA3 -0.240 3.715 3.960 -0.008 0.000 0.264 34 G C -0.139 174.891 174.900 0.217 0.000 0.975 34 G CA 0.058 45.240 45.100 0.136 0.000 0.642 34 G HN 0.487 nan 8.290 nan 0.000 0.536 35 K N 0.512 120.997 120.400 0.142 0.000 2.202 35 K HA 0.406 4.721 4.320 -0.008 0.000 0.264 35 K C 0.421 177.120 176.600 0.164 0.000 1.010 35 K CA -0.085 56.275 56.287 0.121 0.000 0.940 35 K CB 0.842 33.392 32.500 0.083 0.000 0.983 35 K HN 0.327 nan 8.250 nan 0.000 0.475 36 K N 1.462 121.924 120.400 0.102 0.000 2.281 36 K HA 0.350 4.665 4.320 -0.008 0.000 0.272 36 K C -0.792 175.846 176.600 0.064 0.000 1.048 36 K CA -0.521 55.816 56.287 0.083 0.000 0.898 36 K CB 1.237 33.729 32.500 -0.013 0.000 1.128 36 K HN 0.160 nan 8.250 nan 0.000 0.460 37 V N 4.738 124.705 119.914 0.089 0.000 2.588 37 V HA 0.420 4.535 4.120 -0.008 0.000 0.304 37 V C -0.244 175.899 176.094 0.081 0.000 1.042 37 V CA -0.918 61.426 62.300 0.073 0.000 0.877 37 V CB 1.783 33.656 31.823 0.083 0.000 0.996 37 V HN 0.655 nan 8.190 nan 0.000 0.425 38 I N 4.150 124.761 120.570 0.069 0.000 2.353 38 I HA 0.489 4.654 4.170 -0.008 0.000 0.293 38 I C -0.649 175.538 176.117 0.117 0.000 0.992 38 I CA -0.585 60.786 61.300 0.118 0.000 1.268 38 I CB 1.832 39.900 38.000 0.113 0.000 1.387 38 I HN 0.325 nan 8.210 nan 0.000 0.478 39 V N 4.702 124.702 119.914 0.143 0.000 2.444 39 V HA 0.361 4.476 4.120 -0.008 0.000 0.294 39 V C 0.260 176.412 176.094 0.096 0.000 1.022 39 V CA -0.663 61.692 62.300 0.091 0.000 0.850 39 V CB 1.586 33.447 31.823 0.064 0.000 0.992 39 V HN 0.854 nan 8.190 nan 0.000 0.426 40 T N 0.577 115.172 114.554 0.067 0.000 2.912 40 T HA 0.608 4.952 4.350 -0.008 0.000 0.280 40 T C 0.983 175.731 174.700 0.080 0.000 0.989 40 T CA 0.197 62.328 62.100 0.053 0.000 0.995 40 T CB 1.471 70.415 68.868 0.127 0.000 1.077 40 T HN 2.006 nan 8.240 nan 0.000 0.531 41 G N 0.130 108.979 108.800 0.082 0.000 2.395 41 G HA2 0.011 3.966 3.960 -0.008 0.000 0.300 41 G HA3 0.011 3.966 3.960 -0.008 0.000 0.300 41 G C 0.586 175.502 174.900 0.028 0.000 0.998 41 G CA 0.122 45.274 45.100 0.086 0.000 1.046 41 G HN 1.537 nan 8.290 nan 0.000 0.513 42 A N -0.327 122.495 122.820 0.003 0.000 2.465 42 A HA 0.590 4.905 4.320 -0.008 0.000 0.255 42 A C 2.145 179.691 177.584 -0.063 0.000 1.274 42 A CA 1.300 53.319 52.037 -0.029 0.000 0.920 42 A CB -0.056 18.943 19.000 -0.002 0.000 1.033 42 A HN 1.494 nan 8.150 nan 0.000 0.516 43 S N 0.412 116.082 115.700 -0.049 0.000 2.461 43 S HA 0.078 4.543 4.470 -0.008 0.000 0.228 43 S C 0.789 175.344 174.600 -0.075 0.000 1.005 43 S CA 0.685 58.847 58.200 -0.063 0.000 0.942 43 S CB -0.273 62.895 63.200 -0.053 0.000 0.776 43 S HN 0.735 nan 8.310 nan 0.000 0.514 44 K N -1.370 118.988 120.400 -0.069 0.000 2.499 44 K HA 0.619 4.934 4.320 -0.008 0.000 0.284 44 K C 0.536 177.099 176.600 -0.061 0.000 1.039 44 K CA -0.688 55.559 56.287 -0.067 0.000 0.873 44 K CB 0.247 32.724 32.500 -0.038 0.000 1.545 44 K HN 0.375 nan 8.250 nan 0.000 0.402 45 G N 0.772 109.544 108.800 -0.047 0.000 2.564 45 G HA2 -0.324 3.631 3.960 -0.008 0.000 0.273 45 G HA3 -0.324 3.631 3.960 -0.008 0.000 0.273 45 G C 0.730 175.604 174.900 -0.043 0.000 1.242 45 G CA 0.384 45.467 45.100 -0.029 0.000 0.951 45 G HN 0.662 nan 8.290 nan 0.000 0.564 46 I N 1.725 122.282 120.570 -0.022 0.000 2.286 46 I HA -0.039 4.126 4.170 -0.008 0.000 0.248 46 I C 3.056 179.148 176.117 -0.043 0.000 1.115 46 I CA 1.926 63.210 61.300 -0.027 0.000 1.392 46 I CB -0.688 37.304 38.000 -0.014 0.000 1.065 46 I HN 0.667 nan 8.210 nan 0.000 0.418 47 G N 0.618 109.394 108.800 -0.039 0.000 2.421 47 G HA2 -0.291 3.664 3.960 -0.008 0.000 0.216 47 G HA3 -0.291 3.664 3.960 -0.008 0.000 0.216 47 G C 1.765 176.601 174.900 -0.107 0.000 1.171 47 G CA 0.831 45.904 45.100 -0.044 0.000 0.775 47 G HN 0.283 nan 8.290 nan 0.000 0.543 48 R N 0.230 120.626 120.500 -0.173 0.000 2.083 48 R HA -0.097 4.238 4.340 -0.008 0.000 0.237 48 R C 2.451 178.433 176.300 -0.531 0.000 1.137 48 R CA 1.642 57.512 56.100 -0.382 0.000 0.951 48 R CB -0.171 29.900 30.300 -0.383 0.000 0.851 48 R HN 0.225 nan 8.270 nan 0.000 0.434 49 E N 0.358 120.386 120.200 -0.286 0.000 2.153 49 E HA -0.217 4.128 4.350 -0.008 0.000 0.194 49 E C 2.003 178.593 176.600 -0.017 0.000 0.988 49 E CA 1.376 57.686 56.400 -0.150 0.000 0.811 49 E CB -0.194 29.490 29.700 -0.027 0.000 0.746 49 E HN 0.514 nan 8.360 nan 0.000 0.466 50 M N 0.142 119.743 119.600 0.002 0.000 2.132 50 M HA -0.096 4.379 4.480 -0.008 0.000 0.263 50 M C 2.418 178.763 176.300 0.075 0.000 1.065 50 M CA 1.423 56.767 55.300 0.073 0.000 1.122 50 M CB -0.334 32.279 32.600 0.022 0.000 1.365 50 M HN 0.066 nan 8.290 nan 0.000 0.411 51 A N -0.028 122.789 122.820 -0.005 0.000 1.908 51 A HA -0.198 4.117 4.320 -0.008 0.000 0.218 51 A C 1.850 179.539 177.584 0.176 0.000 1.181 51 A CA 1.590 53.656 52.037 0.049 0.000 0.627 51 A CB -1.018 17.973 19.000 -0.015 0.000 0.818 51 A HN 0.442 nan 8.150 nan 0.000 0.445 52 Y N -0.290 120.028 120.300 0.031 0.000 2.200 52 Y HA -0.161 4.384 4.550 -0.009 0.000 0.290 52 Y C 2.636 178.515 175.900 -0.036 0.000 1.137 52 Y CA 0.963 59.057 58.100 -0.009 0.000 1.163 52 Y CB -1.167 37.275 38.460 -0.031 0.000 0.988 52 Y HN 0.467 nan 8.280 nan 0.000 0.518 53 H N -0.362 118.821 119.070 0.188 0.000 2.353 53 H HA -0.101 4.450 4.556 -0.008 0.000 0.300 53 H C 2.417 177.804 175.328 0.098 0.000 1.090 53 H CA 1.463 57.578 56.048 0.113 0.000 1.327 53 H CB -0.450 29.351 29.762 0.065 0.000 1.383 53 H HN 0.299 nan 8.280 nan 0.000 0.508 54 L N -0.012 121.342 121.223 0.219 0.000 2.093 54 L HA -0.134 4.201 4.340 -0.008 0.000 0.208 54 L C 2.889 179.824 176.870 0.109 0.000 1.085 54 L CA 0.873 55.803 54.840 0.150 0.000 0.755 54 L CB -0.436 41.698 42.059 0.125 0.000 0.904 54 L HN 0.197 nan 8.230 nan 0.000 0.435 55 A N 0.240 123.126 122.820 0.110 0.000 1.877 55 A HA -0.236 4.079 4.320 -0.008 0.000 0.216 55 A C 2.314 179.909 177.584 0.018 0.000 1.186 55 A CA 1.763 53.832 52.037 0.052 0.000 0.620 55 A CB -0.393 18.641 19.000 0.057 0.000 0.822 55 A HN 0.303 nan 8.150 nan 0.000 0.443 56 K N -0.939 119.484 120.400 0.038 0.000 2.152 56 K HA -0.054 4.261 4.320 -0.008 0.000 0.206 56 K C 1.740 178.367 176.600 0.044 0.000 1.048 56 K CA 1.616 57.920 56.287 0.028 0.000 0.933 56 K CB -0.253 32.284 32.500 0.061 0.000 0.721 56 K HN 0.529 nan 8.250 nan 0.000 0.447 57 M N -0.526 119.118 119.600 0.074 0.000 2.618 57 M HA 0.059 4.534 4.480 -0.008 0.000 0.240 57 M C 0.706 177.018 176.300 0.020 0.000 1.123 57 M CA 0.623 55.961 55.300 0.062 0.000 1.060 57 M CB 0.553 33.217 32.600 0.107 0.000 1.535 57 M HN 0.372 nan 8.290 nan 0.000 0.507 58 G N 1.225 110.023 108.800 -0.003 0.000 2.182 58 G HA2 -0.170 3.785 3.960 -0.008 0.000 0.248 58 G HA3 -0.170 3.785 3.960 -0.008 0.000 0.248 58 G C 0.074 174.930 174.900 -0.075 0.000 1.042 58 G CA 0.042 45.112 45.100 -0.049 0.000 0.775 58 G HN 0.677 nan 8.290 nan 0.000 0.501 59 A N 0.092 122.894 122.820 -0.029 0.000 2.287 59 A HA 0.675 4.990 4.320 -0.008 0.000 0.273 59 A C 0.465 177.999 177.584 -0.083 0.000 1.091 59 A CA -0.437 51.596 52.037 -0.006 0.000 0.817 59 A CB 0.347 19.388 19.000 0.069 0.000 1.069 59 A HN 0.494 nan 8.150 nan 0.000 0.492 60 H N 0.107 119.208 119.070 0.052 0.000 2.620 60 H HA 0.409 4.960 4.556 -0.008 0.000 0.313 60 H C -0.188 175.187 175.328 0.078 0.000 1.075 60 H CA 0.187 56.274 56.048 0.065 0.000 1.397 60 H CB 1.066 30.863 29.762 0.059 0.000 1.446 60 H HN 0.564 nan 8.280 nan 0.000 0.493 61 V N 1.149 121.181 119.914 0.198 0.000 2.735 61 V HA 0.569 4.684 4.120 -0.008 0.000 0.310 61 V C -0.492 175.725 176.094 0.204 0.000 1.061 61 V CA -0.820 61.583 62.300 0.171 0.000 0.913 61 V CB 1.914 33.821 31.823 0.140 0.000 1.005 61 V HN 0.389 nan 8.190 nan 0.000 0.428 62 V N 5.285 125.313 119.914 0.190 0.000 2.444 62 V HA 0.638 4.753 4.120 -0.008 0.000 0.294 62 V C 0.083 176.342 176.094 0.276 0.000 1.022 62 V CA -0.258 62.181 62.300 0.231 0.000 0.850 62 V CB 1.648 33.555 31.823 0.141 0.000 0.992 62 V HN 1.120 nan 8.190 nan 0.000 0.426 63 V N 2.010 122.099 119.914 0.291 0.000 2.732 63 V HA 0.953 5.068 4.120 -0.008 0.000 0.310 63 V C -0.212 176.037 176.094 0.257 0.000 1.053 63 V CA -0.238 62.204 62.300 0.238 0.000 0.957 63 V CB 1.808 33.729 31.823 0.163 0.000 1.018 63 V HN 0.835 nan 8.190 nan 0.000 0.452 64 T N 1.583 116.200 114.554 0.106 0.000 2.883 64 T HA 0.908 5.253 4.350 -0.008 0.000 0.301 64 T C -0.566 174.102 174.700 -0.054 0.000 1.158 64 T CA 0.404 62.491 62.100 -0.022 0.000 1.007 64 T CB 1.645 70.230 68.868 -0.473 0.000 1.186 64 T HN 2.250 nan 8.240 nan 0.000 0.499 65 A N 2.353 125.138 122.820 -0.057 0.000 2.375 65 A HA 0.561 4.876 4.320 -0.008 0.000 0.299 65 A C 0.204 177.735 177.584 -0.089 0.000 1.044 65 A CA -0.507 51.489 52.037 -0.069 0.000 0.585 65 A CB 0.240 19.217 19.000 -0.039 0.000 1.438 65 A HN 0.758 nan 8.150 nan 0.000 0.574 66 R N 0.033 120.479 120.500 -0.089 0.000 2.173 66 R HA 0.151 4.486 4.340 -0.008 0.000 0.208 66 R C 0.714 176.967 176.300 -0.078 0.000 1.035 66 R CA 1.142 57.175 56.100 -0.112 0.000 1.004 66 R CB 0.161 30.404 30.300 -0.095 0.000 0.917 66 R HN 0.522 nan 8.270 nan 0.000 0.462 67 S N 1.682 117.344 115.700 -0.064 0.000 2.404 67 S HA 0.091 4.556 4.470 -0.008 0.000 0.309 67 S C 1.119 175.660 174.600 -0.098 0.000 1.076 67 S CA -0.682 57.480 58.200 -0.065 0.000 1.095 67 S CB 0.690 63.854 63.200 -0.060 0.000 0.972 67 S HN 0.278 nan 8.310 nan 0.000 0.484 68 K N 3.641 123.995 120.400 -0.076 0.000 2.147 68 K HA -0.122 4.193 4.320 -0.008 0.000 0.205 68 K C 1.044 177.475 176.600 -0.281 0.000 1.049 68 K CA 1.514 57.710 56.287 -0.151 0.000 0.936 68 K CB -0.188 32.360 32.500 0.081 0.000 0.722 68 K HN 0.485 nan 8.250 nan 0.000 0.446 69 E N 1.194 121.308 120.200 -0.143 0.000 2.051 69 E HA -0.147 4.198 4.350 -0.008 0.000 0.192 69 E C 2.222 178.735 176.600 -0.144 0.000 0.991 69 E CA 2.411 58.739 56.400 -0.119 0.000 0.799 69 E CB -0.429 29.234 29.700 -0.062 0.000 0.748 69 E HN 0.667 nan 8.360 nan 0.000 0.449 70 T N -0.868 113.608 114.554 -0.131 0.000 2.857 70 T HA -0.043 4.302 4.350 -0.008 0.000 0.266 70 T C 1.975 176.588 174.700 -0.144 0.000 1.048 70 T CA 0.650 62.686 62.100 -0.106 0.000 1.139 70 T CB -0.358 68.464 68.868 -0.076 0.000 0.874 70 T HN 0.023 nan 8.240 nan 0.000 0.455 71 L N 0.678 121.754 121.223 -0.244 0.000 2.093 71 L HA -0.070 4.265 4.340 -0.008 0.000 0.208 71 L C 3.119 179.756 176.870 -0.389 0.000 1.085 71 L CA 1.371 56.028 54.840 -0.305 0.000 0.755 71 L CB -0.574 41.239 42.059 -0.410 0.000 0.904 71 L HN 0.296 nan 8.230 nan 0.000 0.435 72 Q N 0.719 120.185 119.800 -0.556 0.000 2.124 72 Q HA -0.205 4.130 4.340 -0.008 0.000 0.202 72 Q C 2.043 178.000 176.000 -0.072 0.000 0.977 72 Q CA 1.699 57.321 55.803 -0.301 0.000 0.850 72 Q CB -0.019 28.596 28.738 -0.205 0.000 0.901 72 Q HN 0.306 nan 8.270 nan 0.000 0.429 73 K N -0.773 119.589 120.400 -0.063 0.000 2.097 73 K HA -0.070 4.245 4.320 -0.008 0.000 0.205 73 K C 2.022 178.678 176.600 0.094 0.000 1.050 73 K CA 1.373 57.667 56.287 0.012 0.000 0.938 73 K CB -0.093 32.405 32.500 -0.004 0.000 0.718 73 K HN 0.098 nan 8.250 nan 0.000 0.442 74 V N 1.164 121.134 119.914 0.093 0.000 2.358 74 V HA -0.197 3.918 4.120 -0.008 0.000 0.246 74 V C 2.330 178.575 176.094 0.251 0.000 1.047 74 V CA 1.335 63.771 62.300 0.227 0.000 1.035 74 V CB -0.251 31.625 31.823 0.087 0.000 0.658 74 V HN 0.054 nan 8.190 nan 0.000 0.452 75 V N -0.101 119.903 119.914 0.151 0.000 2.343 75 V HA -0.250 3.865 4.120 -0.008 0.000 0.247 75 V C 2.572 178.732 176.094 0.110 0.000 1.051 75 V CA 2.409 64.798 62.300 0.147 0.000 1.036 75 V CB -0.648 31.286 31.823 0.186 0.000 0.654 75 V HN 0.562 nan 8.190 nan 0.000 0.451 76 S N -1.657 114.103 115.700 0.099 0.000 2.382 76 S HA -0.227 4.238 4.470 -0.008 0.000 0.228 76 S C 1.954 176.593 174.600 0.064 0.000 1.027 76 S CA 1.381 59.621 58.200 0.067 0.000 0.991 76 S CB -0.466 62.770 63.200 0.060 0.000 0.823 76 S HN 0.706 nan 8.310 nan 0.000 0.469 77 H N -0.096 118.969 119.070 -0.009 0.000 2.395 77 H HA -0.057 4.494 4.556 -0.009 0.000 0.299 77 H C 2.142 177.394 175.328 -0.127 0.000 1.070 77 H CA 1.405 57.379 56.048 -0.124 0.000 1.356 77 H CB -0.143 29.456 29.762 -0.271 0.000 1.401 77 H HN 0.388 nan 8.280 nan 0.000 0.524 78 C N 0.734 120.052 119.300 0.029 0.000 2.413 78 C HA -0.158 4.297 4.460 -0.008 0.000 0.276 78 C C 3.041 177.987 174.990 -0.074 0.000 1.236 78 C CA 0.731 59.758 59.018 0.015 0.000 1.735 78 C CB -1.106 26.713 27.740 0.132 0.000 2.031 78 C HN 0.489 nan 8.230 nan 0.000 0.474 79 L N 0.374 121.564 121.223 -0.055 0.000 2.046 79 L HA -0.182 4.153 4.340 -0.008 0.000 0.208 79 L C 2.632 179.437 176.870 -0.109 0.000 1.077 79 L CA 1.624 56.422 54.840 -0.070 0.000 0.747 79 L CB -0.786 41.245 42.059 -0.047 0.000 0.896 79 L HN 0.445 nan 8.230 nan 0.000 0.432 80 E N 0.157 120.265 120.200 -0.152 0.000 2.118 80 E HA -0.221 4.124 4.350 -0.008 0.000 0.195 80 E C 2.263 178.725 176.600 -0.230 0.000 0.992 80 E CA 1.067 57.355 56.400 -0.186 0.000 0.804 80 E CB -0.131 29.434 29.700 -0.226 0.000 0.741 80 E HN 0.474 nan 8.360 nan 0.000 0.458 81 L N -0.802 120.229 121.223 -0.320 0.000 2.376 81 L HA 0.007 4.342 4.340 -0.008 0.000 0.219 81 L C 1.365 178.148 176.870 -0.145 0.000 1.133 81 L CA 0.705 55.380 54.840 -0.275 0.000 0.816 81 L CB 0.093 41.951 42.059 -0.335 0.000 0.933 81 L HN 0.367 nan 8.230 nan 0.000 0.449 82 G N -0.711 108.018 108.800 -0.118 0.000 2.151 82 G HA2 -0.122 3.833 3.960 -0.008 0.000 0.140 82 G HA3 -0.122 3.833 3.960 -0.008 0.000 0.140 82 G C 0.264 175.119 174.900 -0.076 0.000 1.020 82 G CA -0.284 44.767 45.100 -0.082 0.000 0.688 82 G HN 0.389 nan 8.290 nan 0.000 0.500 83 A N 0.305 123.081 122.820 -0.073 0.000 2.511 83 A HA 0.727 5.042 4.320 -0.008 0.000 0.242 83 A C 1.819 179.324 177.584 -0.131 0.000 1.069 83 A CA 1.103 53.093 52.037 -0.077 0.000 0.763 83 A CB 0.438 19.416 19.000 -0.036 0.000 1.001 83 A HN 1.802 nan 8.150 nan 0.000 0.498 84 A N 2.230 124.903 122.820 -0.245 0.000 1.933 84 A HA 0.252 4.567 4.320 -0.008 0.000 0.218 84 A C 1.273 178.698 177.584 -0.265 0.000 1.175 84 A CA 1.903 53.705 52.037 -0.392 0.000 0.628 84 A CB -0.566 17.882 19.000 -0.919 0.000 0.814 84 A HN 2.140 nan 8.150 nan 0.000 0.444 85 S N -3.700 111.901 115.700 -0.166 0.000 2.565 85 S HA 0.709 5.174 4.470 -0.008 0.000 0.269 85 S C -0.876 173.745 174.600 0.034 0.000 1.153 85 S CA -0.127 58.096 58.200 0.038 0.000 0.835 85 S CB 1.229 64.614 63.200 0.307 0.000 1.122 85 S HN 1.668 nan 8.310 nan 0.000 0.462 86 A N 1.283 124.049 122.820 -0.089 0.000 2.459 86 A HA 0.846 5.161 4.320 -0.008 0.000 0.296 86 A C -1.404 176.031 177.584 -0.248 0.000 1.039 86 A CA -0.583 51.432 52.037 -0.036 0.000 0.698 86 A CB 0.879 19.887 19.000 0.012 0.000 1.261 86 A HN 0.960 nan 8.150 nan 0.000 0.405 87 H N -0.374 118.777 119.070 0.136 0.000 2.946 87 H HA 0.675 5.226 4.556 -0.008 0.000 0.365 87 H C -1.106 174.352 175.328 0.215 0.000 1.197 87 H CA -0.371 55.753 56.048 0.126 0.000 1.131 87 H CB 1.762 31.552 29.762 0.048 0.000 1.849 87 H HN 0.808 nan 8.280 nan 0.000 0.555 88 Y N -0.558 119.886 120.300 0.240 0.000 2.536 88 Y HA 0.775 5.320 4.550 -0.008 0.000 0.347 88 Y C -1.528 174.510 175.900 0.231 0.000 1.000 88 Y CA -1.281 56.944 58.100 0.209 0.000 1.051 88 Y CB 1.255 39.798 38.460 0.139 0.000 1.259 88 Y HN 0.458 nan 8.280 nan 0.000 0.468 89 I N 3.350 124.136 120.570 0.359 0.000 2.478 89 I HA 0.653 4.818 4.170 -0.008 0.000 0.287 89 I C -0.639 175.718 176.117 0.400 0.000 1.042 89 I CA -1.232 60.264 61.300 0.327 0.000 1.067 89 I CB 1.944 40.236 38.000 0.487 0.000 1.233 89 I HN 0.933 nan 8.210 nan 0.000 0.431 90 A N 4.609 127.625 122.820 0.327 0.000 2.309 90 A HA 0.955 5.270 4.320 -0.008 0.000 0.298 90 A C 0.160 177.625 177.584 -0.198 0.000 1.165 90 A CA -0.148 51.970 52.037 0.134 0.000 0.821 90 A CB 0.986 20.077 19.000 0.151 0.000 1.102 90 A HN 0.949 nan 8.150 nan 0.000 0.500 91 G N -0.568 107.900 108.800 -0.554 0.000 2.356 91 G HA2 0.498 4.453 3.960 -0.008 0.000 0.294 91 G HA3 0.498 4.453 3.960 -0.008 0.000 0.294 91 G C -0.821 173.568 174.900 -0.851 0.000 1.423 91 G CA 0.194 44.550 45.100 -1.242 0.000 0.806 91 G HN 1.030 nan 8.290 nan 0.000 0.527 92 T N 0.330 114.475 114.554 -0.681 0.000 2.829 92 T HA 0.457 4.802 4.350 -0.008 0.000 0.282 92 T C 1.274 175.910 174.700 -0.107 0.000 0.990 92 T CA -0.605 61.325 62.100 -0.283 0.000 1.028 92 T CB 0.785 69.560 68.868 -0.154 0.000 0.951 92 T HN 0.322 nan 8.240 nan 0.000 0.460 93 M N 3.273 122.850 119.600 -0.039 0.000 2.628 93 M HA 0.133 4.608 4.480 -0.008 0.000 0.232 93 M C 1.517 177.869 176.300 0.086 0.000 1.128 93 M CA 0.570 55.894 55.300 0.040 0.000 1.040 93 M CB -0.732 31.761 32.600 -0.178 0.000 1.608 93 M HN 0.757 nan 8.290 nan 0.000 0.507 94 E N 0.374 120.607 120.200 0.055 0.000 2.204 94 E HA -0.133 4.212 4.350 -0.008 0.000 0.194 94 E C 0.445 177.084 176.600 0.064 0.000 0.989 94 E CA 0.603 57.036 56.400 0.055 0.000 0.824 94 E CB 0.109 29.830 29.700 0.036 0.000 0.756 94 E HN 0.296 nan 8.360 nan 0.000 0.477 95 D N 0.069 120.519 120.400 0.083 0.000 2.428 95 D HA 0.038 4.673 4.640 -0.008 0.000 0.221 95 D C 0.819 177.207 176.300 0.147 0.000 1.123 95 D CA -0.155 53.908 54.000 0.106 0.000 0.869 95 D CB 0.775 41.637 40.800 0.104 0.000 1.032 95 D HN -0.140 nan 8.370 nan 0.000 0.506 96 M N 2.122 121.780 119.600 0.096 0.000 2.296 96 M HA -0.086 4.389 4.480 -0.008 0.000 0.265 96 M C 1.660 178.004 176.300 0.072 0.000 1.064 96 M CA 0.855 56.201 55.300 0.076 0.000 1.109 96 M CB -0.946 31.680 32.600 0.044 0.000 1.396 96 M HN 0.307 nan 8.290 nan 0.000 0.430 97 T N 0.669 115.275 114.554 0.087 0.000 2.777 97 T HA -0.129 4.216 4.350 -0.008 0.000 0.266 97 T C 1.525 176.287 174.700 0.104 0.000 1.040 97 T CA 1.091 63.239 62.100 0.079 0.000 1.141 97 T CB -0.421 68.494 68.868 0.079 0.000 0.868 97 T HN 0.324 nan 8.240 nan 0.000 0.444 98 F N 2.500 122.468 119.950 0.031 0.000 2.095 98 F HA -0.055 4.467 4.527 -0.009 0.000 0.298 98 F C 2.407 178.255 175.800 0.079 0.000 1.104 98 F CA 1.023 59.048 58.000 0.043 0.000 1.232 98 F CB -0.815 38.190 39.000 0.009 0.000 0.987 98 F HN 0.141 nan 8.300 nan 0.000 0.475 99 A N 0.048 122.815 122.820 -0.087 0.000 1.883 99 A HA -0.283 4.032 4.320 -0.008 0.000 0.217 99 A C 2.282 179.806 177.584 -0.100 0.000 1.186 99 A CA 1.983 53.936 52.037 -0.139 0.000 0.624 99 A CB -1.221 17.793 19.000 0.023 0.000 0.822 99 A HN 0.599 nan 8.150 nan 0.000 0.444 100 E N -0.538 119.629 120.200 -0.055 0.000 2.058 100 E HA -0.261 4.084 4.350 -0.008 0.000 0.194 100 E C 2.223 178.772 176.600 -0.085 0.000 0.997 100 E CA 1.537 57.910 56.400 -0.045 0.000 0.801 100 E CB -0.165 29.524 29.700 -0.019 0.000 0.746 100 E HN 0.768 nan 8.360 nan 0.000 0.450 101 Q N -0.611 119.130 119.800 -0.098 0.000 2.172 101 Q HA -0.137 4.198 4.340 -0.008 0.000 0.200 101 Q C 2.004 177.908 176.000 -0.159 0.000 0.964 101 Q CA 1.051 56.795 55.803 -0.097 0.000 0.855 101 Q CB -0.176 28.542 28.738 -0.034 0.000 0.918 101 Q HN 0.337 nan 8.270 nan 0.000 0.444 102 F N 0.850 120.530 119.950 -0.450 0.000 2.102 102 F HA -0.216 4.305 4.527 -0.009 0.000 0.298 102 F C 1.888 177.534 175.800 -0.256 0.000 1.105 102 F CA 1.167 58.879 58.000 -0.481 0.000 1.239 102 F CB -0.386 38.090 39.000 -0.874 0.000 0.991 102 F HN -0.215 nan 8.300 nan 0.000 0.474 103 V N 0.871 120.503 119.914 -0.470 0.000 2.343 103 V HA -0.278 3.837 4.120 -0.008 0.000 0.247 103 V C 2.832 178.704 176.094 -0.369 0.000 1.051 103 V CA 1.751 63.760 62.300 -0.485 0.000 1.036 103 V CB -1.645 30.068 31.823 -0.184 0.000 0.654 103 V HN 0.530 nan 8.190 nan 0.000 0.451 104 A N -0.379 122.292 122.820 -0.248 0.000 1.883 104 A HA -0.320 3.995 4.320 -0.008 0.000 0.217 104 A C 2.188 179.645 177.584 -0.211 0.000 1.186 104 A CA 2.352 54.279 52.037 -0.183 0.000 0.624 104 A CB -0.554 18.371 19.000 -0.124 0.000 0.822 104 A HN 0.538 nan 8.150 nan 0.000 0.444 105 Q N -0.370 119.284 119.800 -0.243 0.000 2.123 105 Q HA 0.074 4.409 4.340 -0.008 0.000 0.199 105 Q C 2.023 177.854 176.000 -0.281 0.000 0.966 105 Q CA 1.928 57.601 55.803 -0.217 0.000 0.845 105 Q CB -0.597 28.049 28.738 -0.154 0.000 0.907 105 Q HN 0.541 nan 8.270 nan 0.000 0.439 106 A N -0.210 122.349 122.820 -0.435 0.000 1.902 106 A HA -0.050 4.265 4.320 -0.008 0.000 0.217 106 A C 2.282 179.698 177.584 -0.280 0.000 1.181 106 A CA 1.642 53.429 52.037 -0.415 0.000 0.623 106 A CB -1.390 17.192 19.000 -0.696 0.000 0.818 106 A HN 0.541 nan 8.150 nan 0.000 0.443 107 G N -0.438 108.204 108.800 -0.263 0.000 2.422 107 G HA2 -0.258 3.697 3.960 -0.008 0.000 0.218 107 G HA3 -0.258 3.697 3.960 -0.008 0.000 0.218 107 G C 1.634 176.436 174.900 -0.163 0.000 1.146 107 G CA 1.227 46.217 45.100 -0.184 0.000 0.769 107 G HN 0.602 nan 8.290 nan 0.000 0.547 108 K N -0.446 119.853 120.400 -0.169 0.000 2.026 108 K HA -0.025 4.290 4.320 -0.008 0.000 0.208 108 K C 2.385 178.886 176.600 -0.164 0.000 1.048 108 K CA 0.768 56.967 56.287 -0.146 0.000 0.929 108 K CB -0.216 32.203 32.500 -0.134 0.000 0.713 108 K HN 0.158 nan 8.250 nan 0.000 0.439 109 L N 0.943 122.037 121.223 -0.215 0.000 2.042 109 L HA -0.118 4.217 4.340 -0.008 0.000 0.210 109 L C 2.215 178.959 176.870 -0.210 0.000 1.076 109 L CA 1.762 56.430 54.840 -0.288 0.000 0.749 109 L CB -0.528 41.252 42.059 -0.464 0.000 0.893 109 L HN 0.349 nan 8.230 nan 0.000 0.432 110 M N -2.057 117.438 119.600 -0.174 0.000 2.510 110 M HA 0.206 4.681 4.480 -0.008 0.000 0.256 110 M C 1.137 177.318 176.300 -0.197 0.000 1.132 110 M CA 0.705 55.901 55.300 -0.173 0.000 1.105 110 M CB 0.187 32.709 32.600 -0.131 0.000 1.375 110 M HN 0.379 nan 8.290 nan 0.000 0.477 111 G N 1.667 110.376 108.800 -0.152 0.000 2.212 111 G HA2 -0.003 3.952 3.960 -0.008 0.000 0.255 111 G HA3 -0.003 3.952 3.960 -0.008 0.000 0.255 111 G C 0.272 175.105 174.900 -0.112 0.000 1.062 111 G CA 0.093 45.117 45.100 -0.126 0.000 0.815 111 G HN 0.864 nan 8.290 nan 0.000 0.497 112 G N -1.776 106.958 108.800 -0.110 0.000 2.316 112 G HA2 0.502 4.457 3.960 -0.008 0.000 0.349 112 G HA3 0.502 4.457 3.960 -0.008 0.000 0.349 112 G C -1.377 173.473 174.900 -0.085 0.000 1.274 112 G CA -0.076 44.971 45.100 -0.089 0.000 1.018 112 G HN 1.803 nan 8.290 nan 0.000 0.486 113 L N -0.022 121.165 121.223 -0.061 0.000 2.614 113 L HA 0.648 4.982 4.340 -0.008 0.000 0.264 113 L C -0.247 176.610 176.870 -0.021 0.000 0.940 113 L CA -0.399 54.415 54.840 -0.044 0.000 0.903 113 L CB 1.910 43.937 42.059 -0.053 0.000 1.306 113 L HN 0.651 nan 8.230 nan 0.000 0.410 114 D N 3.760 124.159 120.400 -0.002 0.000 2.379 114 D HA 0.189 4.824 4.640 -0.008 0.000 0.218 114 D C 0.085 176.397 176.300 0.020 0.000 1.006 114 D CA 0.710 54.717 54.000 0.012 0.000 0.893 114 D CB 0.829 41.644 40.800 0.025 0.000 1.019 114 D HN 0.449 nan 8.370 nan 0.000 0.503 115 M N 1.158 120.772 119.600 0.023 0.000 2.322 115 M HA 0.305 4.780 4.480 -0.008 0.000 0.286 115 M C -2.218 174.094 176.300 0.020 0.000 1.111 115 M CA -0.795 54.520 55.300 0.025 0.000 0.941 115 M CB 2.693 35.314 32.600 0.034 0.000 1.671 115 M HN -0.190 nan 8.290 nan 0.000 0.470 116 L N 6.786 128.015 121.223 0.011 0.000 2.294 116 L HA 0.613 4.948 4.340 -0.008 0.000 0.283 116 L C -1.612 175.241 176.870 -0.029 0.000 1.015 116 L CA -0.092 54.750 54.840 0.004 0.000 0.831 116 L CB 1.103 43.168 42.059 0.010 0.000 1.217 116 L HN 0.678 nan 8.230 nan 0.000 0.420 117 I N 6.621 127.177 120.570 -0.022 0.000 2.307 117 I HA 0.271 4.436 4.170 -0.008 0.000 0.289 117 I C -0.652 175.401 176.117 -0.108 0.000 1.021 117 I CA -0.406 60.859 61.300 -0.059 0.000 1.224 117 I CB 0.911 38.897 38.000 -0.023 0.000 1.376 117 I HN 0.449 nan 8.210 nan 0.000 0.470 118 L N 6.968 128.048 121.223 -0.238 0.000 2.262 118 L HA 0.380 4.715 4.340 -0.008 0.000 0.288 118 L C 0.894 177.532 176.870 -0.387 0.000 1.035 118 L CA -0.040 54.484 54.840 -0.526 0.000 0.820 118 L CB 0.649 42.119 42.059 -0.982 0.000 1.204 118 L HN 0.679 nan 8.230 nan 0.000 0.424 119 N N 1.384 119.963 118.700 -0.203 0.000 2.200 119 N HA -0.047 4.688 4.740 -0.008 0.000 0.233 119 N C 0.356 175.921 175.510 0.092 0.000 1.236 119 N CA -0.265 52.787 53.050 0.004 0.000 0.845 119 N CB 0.568 39.062 38.487 0.010 0.000 1.257 119 N HN 0.786 nan 8.380 nan 0.000 0.472 120 H N 1.492 120.636 119.070 0.123 0.000 2.852 120 H HA 0.415 4.967 4.556 -0.008 0.000 0.362 120 H C 0.561 176.033 175.328 0.239 0.000 1.122 120 H CA -0.004 56.135 56.048 0.152 0.000 1.419 120 H CB 0.475 30.300 29.762 0.105 0.000 1.401 120 H HN 0.179 nan 8.280 nan 0.000 0.609 121 I N -1.600 119.108 120.570 0.230 0.000 2.994 121 I HA 0.446 4.611 4.170 -0.008 0.000 0.306 121 I C -0.243 175.994 176.117 0.199 0.000 1.195 121 I CA -1.295 60.115 61.300 0.183 0.000 1.001 121 I CB 2.415 40.531 38.000 0.193 0.000 1.244 121 I HN 0.679 nan 8.210 nan 0.000 0.437 122 T N 1.738 116.397 114.554 0.175 0.000 2.860 122 T HA 0.201 4.546 4.350 -0.008 0.000 0.299 122 T C 0.229 175.032 174.700 0.172 0.000 1.045 122 T CA -0.226 61.969 62.100 0.159 0.000 1.071 122 T CB 0.079 69.027 68.868 0.133 0.000 0.985 122 T HN 0.638 nan 8.240 nan 0.000 0.537 123 N N 2.790 121.579 118.700 0.148 0.000 2.411 123 N HA 0.151 4.886 4.740 -0.008 0.000 0.261 123 N C -0.624 174.985 175.510 0.165 0.000 1.248 123 N CA 0.520 53.643 53.050 0.121 0.000 0.885 123 N CB 0.481 39.017 38.487 0.082 0.000 1.062 123 N HN 0.524 nan 8.380 nan 0.000 0.471 124 T N 0.426 115.045 114.554 0.109 0.000 2.921 124 T HA 0.507 4.852 4.350 -0.008 0.000 0.297 124 T C -0.250 174.439 174.700 -0.017 0.000 1.013 124 T CA -0.814 61.346 62.100 0.100 0.000 0.990 124 T CB 1.127 70.052 68.868 0.094 0.000 1.023 124 T HN 0.499 nan 8.240 nan 0.000 0.447 125 S N 2.443 118.117 115.700 -0.042 0.000 2.709 125 S HA 0.782 5.247 4.470 -0.008 0.000 0.302 125 S C -0.747 173.822 174.600 -0.051 0.000 1.127 125 S CA -1.121 57.044 58.200 -0.057 0.000 0.905 125 S CB 0.804 63.973 63.200 -0.051 0.000 1.151 125 S HN 0.565 nan 8.310 nan 0.000 0.510 126 L N 2.206 123.402 121.223 -0.044 0.000 2.315 126 L HA 0.505 4.840 4.340 -0.008 0.000 0.283 126 L C -0.078 176.790 176.870 -0.004 0.000 1.089 126 L CA -0.165 54.661 54.840 -0.022 0.000 0.833 126 L CB -0.208 41.837 42.059 -0.024 0.000 1.170 126 L HN 0.618 nan 8.230 nan 0.000 0.442 127 N N 3.190 121.903 118.700 0.021 0.000 2.504 127 N HA 0.396 5.131 4.740 -0.008 0.000 0.268 127 N C -0.876 174.679 175.510 0.074 0.000 1.184 127 N CA -0.657 52.410 53.050 0.028 0.000 0.875 127 N CB 2.466 40.952 38.487 -0.002 0.000 1.630 127 N HN 0.334 nan 8.380 nan 0.000 0.486 128 L N 1.242 122.507 121.223 0.070 0.000 2.506 128 L HA 0.142 4.477 4.340 -0.008 0.000 0.281 128 L C 0.443 177.408 176.870 0.158 0.000 1.228 128 L CA 0.063 54.970 54.840 0.112 0.000 0.850 128 L CB 0.074 42.178 42.059 0.075 0.000 1.110 128 L HN 0.469 nan 8.230 nan 0.000 0.496 129 F N 2.816 122.817 119.950 0.085 0.000 2.444 129 F HA 0.252 4.774 4.527 -0.008 0.000 0.360 129 F C -0.057 175.832 175.800 0.148 0.000 1.106 129 F CA -0.144 57.917 58.000 0.101 0.000 1.170 129 F CB 0.133 39.182 39.000 0.081 0.000 1.113 129 F HN 0.365 nan 8.300 nan 0.000 0.521 130 H N 5.619 124.315 119.070 -0.624 0.000 3.108 130 H HA 0.219 4.770 4.556 -0.009 0.000 0.329 130 H C -0.280 174.644 175.328 -0.672 0.000 0.978 130 H CA -0.600 55.117 56.048 -0.550 0.000 1.413 130 H CB 0.530 30.159 29.762 -0.221 0.000 1.670 130 H HN 0.666 nan 8.280 nan 0.000 0.512 131 D N 3.134 122.874 120.400 -1.099 0.000 2.772 131 D HA -0.208 4.427 4.640 -0.008 0.000 0.233 131 D C -0.611 175.434 176.300 -0.427 0.000 1.143 131 D CA 1.104 54.707 54.000 -0.662 0.000 0.700 131 D CB -0.796 39.609 40.800 -0.658 0.000 1.076 131 D HN 0.664 nan 8.370 nan 0.000 0.430 132 D N 0.417 120.486 120.400 -0.552 0.000 2.930 132 D HA 0.134 4.769 4.640 -0.008 0.000 0.304 132 D C 1.846 178.273 176.300 0.211 0.000 1.298 132 D CA -0.573 53.367 54.000 -0.099 0.000 0.949 132 D CB -0.181 40.588 40.800 -0.052 0.000 1.013 132 D HN 0.147 nan 8.370 nan 0.000 0.510 133 I N 0.477 121.155 120.570 0.180 0.000 2.335 133 I HA -0.244 3.921 4.170 -0.008 0.000 0.251 133 I C 2.017 178.240 176.117 0.176 0.000 1.129 133 I CA 1.061 62.482 61.300 0.202 0.000 1.402 133 I CB -0.948 37.130 38.000 0.130 0.000 1.069 133 I HN 0.437 nan 8.210 nan 0.000 0.424 134 H N 0.484 119.617 119.070 0.104 0.000 2.319 134 H HA -0.234 4.317 4.556 -0.008 0.000 0.299 134 H C 2.522 177.939 175.328 0.149 0.000 1.092 134 H CA 2.344 58.452 56.048 0.101 0.000 1.302 134 H CB -0.310 29.500 29.762 0.080 0.000 1.373 134 H HN 0.370 nan 8.280 nan 0.000 0.497 135 H N -0.516 118.603 119.070 0.081 0.000 2.423 135 H HA -0.071 4.480 4.556 -0.009 0.000 0.297 135 H C 2.139 177.489 175.328 0.037 0.000 1.075 135 H CA 1.277 57.354 56.048 0.048 0.000 1.342 135 H CB 0.251 30.101 29.762 0.145 0.000 1.395 135 H HN 0.315 nan 8.280 nan 0.000 0.530 136 V N 0.968 120.912 119.914 0.050 0.000 2.295 136 V HA -0.249 3.865 4.120 -0.008 0.000 0.246 136 V C 2.718 178.754 176.094 -0.097 0.000 1.049 136 V CA 2.157 64.431 62.300 -0.043 0.000 1.024 136 V CB -0.598 31.249 31.823 0.040 0.000 0.648 136 V HN 0.305 nan 8.190 nan 0.000 0.447 137 R N 0.380 120.836 120.500 -0.073 0.000 2.081 137 R HA -0.207 4.128 4.340 -0.008 0.000 0.235 137 R C 2.327 178.557 176.300 -0.116 0.000 1.131 137 R CA 1.867 57.919 56.100 -0.080 0.000 0.960 137 R CB -0.274 29.989 30.300 -0.061 0.000 0.856 137 R HN 0.367 nan 8.270 nan 0.000 0.436 138 K N -0.078 120.201 120.400 -0.202 0.000 2.057 138 K HA -0.012 4.303 4.320 -0.008 0.000 0.207 138 K C 1.920 178.454 176.600 -0.110 0.000 1.049 138 K CA 2.105 58.289 56.287 -0.171 0.000 0.931 138 K CB -0.249 32.114 32.500 -0.228 0.000 0.714 138 K HN 0.091 nan 8.250 nan 0.000 0.440 139 S N 0.198 115.784 115.700 -0.190 0.000 2.356 139 S HA -0.150 4.315 4.470 -0.008 0.000 0.223 139 S C 1.769 176.315 174.600 -0.090 0.000 1.032 139 S CA 1.545 59.644 58.200 -0.169 0.000 1.005 139 S CB -0.329 62.693 63.200 -0.298 0.000 0.867 139 S HN 0.279 nan 8.310 nan 0.000 0.449 140 M N 1.676 121.230 119.600 -0.077 0.000 2.159 140 M HA -0.019 4.456 4.480 -0.008 0.000 0.263 140 M C 1.795 178.136 176.300 0.069 0.000 1.063 140 M CA 1.374 56.674 55.300 0.000 0.000 1.110 140 M CB -0.588 32.002 32.600 -0.016 0.000 1.374 140 M HN 0.109 nan 8.290 nan 0.000 0.411 141 E N -0.957 119.258 120.200 0.024 0.000 2.046 141 E HA -0.100 4.245 4.350 -0.008 0.000 0.190 141 E C 2.129 178.766 176.600 0.061 0.000 0.982 141 E CA 1.530 57.953 56.400 0.038 0.000 0.800 141 E CB -0.446 29.266 29.700 0.019 0.000 0.756 141 E HN 0.371 nan 8.360 nan 0.000 0.449 142 V N 2.199 122.152 119.914 0.066 0.000 2.407 142 V HA -0.145 3.970 4.120 -0.008 0.000 0.245 142 V C 1.666 177.842 176.094 0.136 0.000 1.041 142 V CA 1.427 63.817 62.300 0.151 0.000 1.040 142 V CB -0.400 31.512 31.823 0.149 0.000 0.671 142 V HN 0.143 nan 8.190 nan 0.000 0.455 143 N N -0.952 117.732 118.700 -0.026 0.000 2.416 143 N HA 0.013 4.747 4.740 -0.008 0.000 0.177 143 N C 1.287 176.492 175.510 -0.508 0.000 1.036 143 N CA 0.981 53.867 53.050 -0.273 0.000 0.901 143 N CB 0.077 38.431 38.487 -0.222 0.000 0.976 143 N HN 0.563 nan 8.380 nan 0.000 0.444 144 F N 0.114 119.863 119.950 -0.336 0.000 2.423 144 F HA 0.343 4.865 4.527 -0.009 0.000 0.269 144 F C 1.624 177.358 175.800 -0.110 0.000 0.880 144 F CA -0.021 57.813 58.000 -0.276 0.000 1.134 144 F CB -0.398 38.480 39.000 -0.204 0.000 1.143 144 F HN -0.217 nan 8.300 nan 0.000 0.802 145 L N 0.824 121.862 121.223 -0.307 0.000 2.083 145 L HA -0.167 4.168 4.340 -0.008 0.000 0.209 145 L C 2.673 179.417 176.870 -0.209 0.000 1.083 145 L CA 1.628 56.227 54.840 -0.402 0.000 0.752 145 L CB -0.927 41.066 42.059 -0.110 0.000 0.899 145 L HN 0.425 nan 8.230 nan 0.000 0.433 146 S N -1.054 114.652 115.700 0.010 0.000 2.399 146 S HA -0.211 4.254 4.470 -0.008 0.000 0.231 146 S C 1.992 176.732 174.600 0.232 0.000 1.022 146 S CA 0.819 59.112 58.200 0.155 0.000 0.983 146 S CB -0.645 62.737 63.200 0.303 0.000 0.803 146 S HN 0.318 nan 8.310 nan 0.000 0.480 147 Y N 2.046 122.329 120.300 -0.029 0.000 2.224 147 Y HA 0.015 4.559 4.550 -0.009 0.000 0.289 147 Y C 2.776 178.707 175.900 0.052 0.000 1.146 147 Y CA 0.077 58.203 58.100 0.044 0.000 1.182 147 Y CB -1.066 37.430 38.460 0.061 0.000 0.983 147 Y HN 0.151 nan 8.280 nan 0.000 0.524 148 V N -1.243 118.621 119.914 -0.083 0.000 2.307 148 V HA -0.244 3.871 4.120 -0.008 0.000 0.245 148 V C 2.341 178.390 176.094 -0.074 0.000 1.045 148 V CA 1.497 63.641 62.300 -0.260 0.000 1.024 148 V CB -1.008 30.339 31.823 -0.794 0.000 0.651 148 V HN 0.193 nan 8.190 nan 0.000 0.449 149 V N -0.069 119.807 119.914 -0.063 0.000 2.343 149 V HA -0.269 3.846 4.120 -0.008 0.000 0.247 149 V C 2.328 178.444 176.094 0.036 0.000 1.051 149 V CA 2.050 64.344 62.300 -0.010 0.000 1.036 149 V CB -0.575 31.246 31.823 -0.003 0.000 0.654 149 V HN 0.443 nan 8.190 nan 0.000 0.451 150 L N -0.485 120.780 121.223 0.071 0.000 2.046 150 L HA -0.174 4.161 4.340 -0.008 0.000 0.208 150 L C 2.619 179.545 176.870 0.092 0.000 1.077 150 L CA 1.946 56.836 54.840 0.084 0.000 0.747 150 L CB -0.983 41.136 42.059 0.101 0.000 0.896 150 L HN 0.334 nan 8.230 nan 0.000 0.432 151 T N -0.684 113.957 114.554 0.146 0.000 2.737 151 T HA -0.145 4.200 4.350 -0.008 0.000 0.265 151 T C 2.021 176.809 174.700 0.146 0.000 1.038 151 T CA 1.306 63.525 62.100 0.198 0.000 1.144 151 T CB -0.188 68.901 68.868 0.368 0.000 0.866 151 T HN 0.043 nan 8.240 nan 0.000 0.434 152 V N 1.721 121.702 119.914 0.112 0.000 2.332 152 V HA -0.198 3.916 4.120 -0.008 0.000 0.248 152 V C 2.829 178.951 176.094 0.047 0.000 1.055 152 V CA 1.792 64.140 62.300 0.081 0.000 1.038 152 V CB -1.097 30.758 31.823 0.054 0.000 0.651 152 V HN 0.538 nan 8.190 nan 0.000 0.450 153 A N -0.490 122.349 122.820 0.031 0.000 1.968 153 A HA 0.070 4.385 4.320 -0.008 0.000 0.217 153 A C 2.266 179.843 177.584 -0.011 0.000 1.169 153 A CA 1.692 53.728 52.037 -0.001 0.000 0.638 153 A CB -0.449 18.541 19.000 -0.017 0.000 0.812 153 A HN 0.568 nan 8.150 nan 0.000 0.446 154 A N -1.144 121.682 122.820 0.010 0.000 2.132 154 A HA 0.287 4.602 4.320 -0.008 0.000 0.213 154 A C 1.902 179.491 177.584 0.008 0.000 1.154 154 A CA 0.928 52.964 52.037 -0.002 0.000 0.753 154 A CB -0.352 18.657 19.000 0.016 0.000 0.826 154 A HN 0.456 nan 8.150 nan 0.000 0.469 155 L N 0.633 121.875 121.223 0.031 0.000 2.046 155 L HA -0.010 4.325 4.340 -0.008 0.000 0.208 155 L C -0.833 176.025 176.870 -0.020 0.000 1.077 155 L CA 2.151 57.004 54.840 0.023 0.000 0.747 155 L CB -1.063 41.027 42.059 0.052 0.000 0.896 155 L HN 0.135 nan 8.230 nan 0.000 0.432 156 P HA -0.208 nan 4.420 nan 0.000 0.215 156 P C 1.996 179.272 177.300 -0.040 0.000 1.157 156 P CA 1.909 64.989 63.100 -0.035 0.000 0.874 156 P CB -0.086 31.596 31.700 -0.031 0.000 0.790 157 M N -1.896 117.680 119.600 -0.039 0.000 2.175 157 M HA -0.095 4.380 4.480 -0.008 0.000 0.264 157 M C 2.063 178.342 176.300 -0.036 0.000 1.063 157 M CA 1.560 56.834 55.300 -0.043 0.000 1.119 157 M CB -0.736 31.832 32.600 -0.054 0.000 1.377 157 M HN -0.083 nan 8.290 nan 0.000 0.415 158 L N -0.271 120.936 121.223 -0.027 0.000 2.141 158 L HA -0.190 4.145 4.340 -0.008 0.000 0.209 158 L C 2.324 179.172 176.870 -0.037 0.000 1.094 158 L CA 1.181 56.009 54.840 -0.020 0.000 0.763 158 L CB -0.518 41.543 42.059 0.003 0.000 0.908 158 L HN 0.252 nan 8.230 nan 0.000 0.437 159 K N -0.305 120.061 120.400 -0.057 0.000 2.097 159 K HA -0.231 4.084 4.320 -0.008 0.000 0.205 159 K C 2.151 178.720 176.600 -0.053 0.000 1.050 159 K CA 1.202 57.444 56.287 -0.075 0.000 0.938 159 K CB -0.055 32.389 32.500 -0.092 0.000 0.718 159 K HN 0.114 nan 8.250 nan 0.000 0.442 160 Q N 0.755 120.528 119.800 -0.044 0.000 2.124 160 Q HA -0.120 4.215 4.340 -0.008 0.000 0.202 160 Q C 1.702 177.684 176.000 -0.031 0.000 0.977 160 Q CA 2.001 57.782 55.803 -0.037 0.000 0.850 160 Q CB 0.087 28.803 28.738 -0.037 0.000 0.901 160 Q HN 0.293 nan 8.270 nan 0.000 0.429 161 S N -1.098 114.586 115.700 -0.028 0.000 2.556 161 S HA 0.116 4.581 4.470 -0.008 0.000 0.216 161 S C 0.118 174.710 174.600 -0.013 0.000 0.970 161 S CA 0.064 58.253 58.200 -0.019 0.000 0.912 161 S CB 0.043 63.233 63.200 -0.016 0.000 0.790 161 S HN 0.443 nan 8.310 nan 0.000 0.504 162 N N 1.810 120.499 118.700 -0.019 0.000 2.725 162 N HA -0.107 4.628 4.740 -0.008 0.000 0.251 162 N C 0.356 175.867 175.510 0.001 0.000 1.031 162 N CA 0.932 53.974 53.050 -0.013 0.000 0.720 162 N CB -1.596 36.886 38.487 -0.008 0.000 0.930 162 N HN 0.701 nan 8.380 nan 0.000 0.543 163 G N -1.097 107.704 108.800 0.002 0.000 2.630 163 G HA2 0.676 4.631 3.960 -0.008 0.000 0.223 163 G HA3 0.676 4.631 3.960 -0.008 0.000 0.223 163 G C -0.420 174.499 174.900 0.032 0.000 1.434 163 G CA -0.093 45.016 45.100 0.016 0.000 1.057 163 G HN 0.214 nan 8.290 nan 0.000 0.570 164 S N -1.135 114.588 115.700 0.038 0.000 2.540 164 S HA 0.513 4.978 4.470 -0.008 0.000 0.275 164 S C -0.940 173.684 174.600 0.041 0.000 1.123 164 S CA -0.321 57.907 58.200 0.046 0.000 0.907 164 S CB 1.684 64.906 63.200 0.036 0.000 1.081 164 S HN 0.460 nan 8.310 nan 0.000 0.476 165 I N 2.161 122.760 120.570 0.048 0.000 2.404 165 I HA 0.511 4.676 4.170 -0.008 0.000 0.293 165 I C -0.941 175.144 176.117 -0.053 0.000 0.992 165 I CA -0.877 60.429 61.300 0.010 0.000 1.149 165 I CB 1.707 39.746 38.000 0.066 0.000 1.315 165 I HN 0.256 nan 8.210 nan 0.000 0.446 166 V N 7.114 126.971 119.914 -0.095 0.000 2.378 166 V HA 0.361 4.476 4.120 -0.008 0.000 0.288 166 V C -0.179 175.806 176.094 -0.181 0.000 1.016 166 V CA -0.679 61.551 62.300 -0.116 0.000 0.840 166 V CB 1.862 33.638 31.823 -0.079 0.000 0.994 166 V HN 0.393 nan 8.190 nan 0.000 0.431 167 V N 5.858 125.646 119.914 -0.209 0.000 2.357 167 V HA 0.379 4.494 4.120 -0.008 0.000 0.284 167 V C 0.021 176.064 176.094 -0.085 0.000 1.018 167 V CA -0.629 61.550 62.300 -0.201 0.000 0.841 167 V CB 1.839 33.432 31.823 -0.382 0.000 0.991 167 V HN 0.618 nan 8.190 nan 0.000 0.437 168 V N 4.624 124.534 119.914 -0.007 0.000 2.461 168 V HA 0.511 4.626 4.120 -0.008 0.000 0.275 168 V C 0.477 176.579 176.094 0.014 0.000 1.047 168 V CA 0.518 62.817 62.300 -0.002 0.000 0.955 168 V CB 1.171 33.002 31.823 0.013 0.000 0.988 168 V HN 0.960 nan 8.190 nan 0.000 0.471 169 S N 3.382 119.068 115.700 -0.022 0.000 3.255 169 S HA 0.852 5.317 4.470 -0.008 0.000 0.305 169 S C -0.612 173.996 174.600 0.013 0.000 1.067 169 S CA -0.351 57.829 58.200 -0.034 0.000 0.966 169 S CB 2.101 65.255 63.200 -0.075 0.000 1.366 169 S HN 0.745 nan 8.310 nan 0.000 0.717 170 S N 0.035 115.747 115.700 0.021 0.000 2.547 170 S HA 0.417 4.881 4.470 -0.008 0.000 0.270 170 S C 0.652 175.321 174.600 0.116 0.000 1.150 170 S CA -0.746 57.516 58.200 0.104 0.000 0.850 170 S CB 1.119 64.452 63.200 0.222 0.000 1.118 170 S HN 0.605 nan 8.310 nan 0.000 0.461 171 L N 1.138 122.451 121.223 0.150 0.000 2.043 171 L HA -0.187 4.148 4.340 -0.008 0.000 0.212 171 L C 2.452 179.530 176.870 0.346 0.000 1.075 171 L CA 1.914 56.895 54.840 0.235 0.000 0.752 171 L CB -0.539 41.674 42.059 0.257 0.000 0.891 171 L HN 0.915 nan 8.230 nan 0.000 0.432 172 A N -0.226 122.778 122.820 0.307 0.000 2.239 172 A HA 0.075 4.390 4.320 -0.008 0.000 0.209 172 A C 1.998 179.838 177.584 0.427 0.000 1.171 172 A CA 1.024 53.340 52.037 0.465 0.000 0.768 172 A CB -0.699 18.525 19.000 0.373 0.000 0.790 172 A HN 0.450 nan 8.150 nan 0.000 0.478 173 G N -1.583 107.324 108.800 0.178 0.000 3.088 173 G HA2 0.188 4.143 3.960 -0.008 0.000 0.217 173 G HA3 0.188 4.143 3.960 -0.008 0.000 0.217 173 G C 1.216 175.759 174.900 -0.595 0.000 1.159 173 G CA 0.086 45.124 45.100 -0.103 0.000 0.760 173 G HN 0.277 nan 8.290 nan 0.000 0.550 174 K N -0.430 119.796 120.400 -0.290 0.000 2.504 174 K HA 0.240 4.555 4.320 -0.008 0.000 0.203 174 K C 0.522 177.107 176.600 -0.025 0.000 1.350 174 K CA 0.426 56.542 56.287 -0.284 0.000 0.953 174 K CB 1.173 33.662 32.500 -0.018 0.000 1.243 174 K HN 0.315 nan 8.250 nan 0.000 0.534 175 V N -2.164 117.883 119.914 0.221 0.000 3.160 175 V HA 0.864 4.979 4.120 -0.008 0.000 0.310 175 V C -0.975 175.321 176.094 0.336 0.000 1.181 175 V CA -1.429 61.026 62.300 0.259 0.000 1.047 175 V CB 1.713 33.575 31.823 0.066 0.000 1.068 175 V HN 0.013 nan 8.190 nan 0.000 0.441 176 A N 1.241 124.133 122.820 0.120 0.000 2.301 176 A HA 0.857 5.172 4.320 -0.008 0.000 0.298 176 A C -1.210 176.312 177.584 -0.103 0.000 1.185 176 A CA -0.330 51.747 52.037 0.067 0.000 0.830 176 A CB 0.170 19.163 19.000 -0.012 0.000 1.112 176 A HN 0.937 nan 8.150 nan 0.000 0.508 177 Y N 2.027 122.381 120.300 0.090 0.000 2.499 177 Y HA 0.533 5.077 4.550 -0.009 0.000 0.347 177 Y C -1.901 174.033 175.900 0.057 0.000 0.987 177 Y CA -1.981 56.163 58.100 0.075 0.000 1.044 177 Y CB 1.783 40.297 38.460 0.090 0.000 1.245 177 Y HN 0.574 nan 8.280 nan 0.000 0.461 178 P HA 0.223 nan 4.420 nan 0.000 0.274 178 P C -0.094 177.295 177.300 0.148 0.000 1.237 178 P CA -0.091 63.093 63.100 0.140 0.000 0.793 178 P CB 1.033 32.794 31.700 0.103 0.000 0.977 179 M N -1.835 117.840 119.600 0.124 0.000 2.990 179 M HA -0.175 4.300 4.480 -0.008 0.000 0.206 179 M C 0.281 176.645 176.300 0.106 0.000 0.594 179 M CA 1.096 56.459 55.300 0.104 0.000 0.787 179 M CB -2.313 30.329 32.600 0.069 0.000 2.812 179 M HN 0.278 nan 8.290 nan 0.000 0.300 180 V N -3.535 116.461 119.914 0.136 0.000 2.872 180 V HA 0.741 4.856 4.120 -0.008 0.000 0.367 180 V C 1.332 177.550 176.094 0.206 0.000 1.343 180 V CA 0.266 62.662 62.300 0.159 0.000 1.219 180 V CB 0.148 32.035 31.823 0.106 0.000 1.308 180 V HN 0.334 nan 8.190 nan 0.000 0.610 181 A N 1.535 124.449 122.820 0.156 0.000 1.858 181 A HA 0.086 4.401 4.320 -0.008 0.000 0.216 181 A C 2.428 180.022 177.584 0.017 0.000 1.190 181 A CA 2.480 54.546 52.037 0.048 0.000 0.617 181 A CB -0.742 18.231 19.000 -0.045 0.000 0.827 181 A HN 1.242 nan 8.150 nan 0.000 0.443 182 A N -1.495 121.371 122.820 0.077 0.000 1.883 182 A HA -0.156 4.159 4.320 -0.008 0.000 0.217 182 A C 2.187 179.773 177.584 0.002 0.000 1.186 182 A CA 1.813 53.845 52.037 -0.007 0.000 0.624 182 A CB -0.926 18.052 19.000 -0.037 0.000 0.822 182 A HN 0.796 nan 8.150 nan 0.000 0.444 183 Y N 0.559 120.845 120.300 -0.024 0.000 2.145 183 Y HA -0.181 4.364 4.550 -0.009 0.000 0.286 183 Y C 2.915 178.826 175.900 0.019 0.000 1.145 183 Y CA 1.967 60.063 58.100 -0.007 0.000 1.148 183 Y CB -0.485 38.007 38.460 0.053 0.000 0.981 183 Y HN 0.312 nan 8.280 nan 0.000 0.507 184 S N 0.039 115.851 115.700 0.188 0.000 2.368 184 S HA -0.229 4.236 4.470 -0.008 0.000 0.225 184 S C 2.268 176.886 174.600 0.030 0.000 1.030 184 S CA 1.314 59.600 58.200 0.143 0.000 0.999 184 S CB -0.904 62.402 63.200 0.177 0.000 0.844 184 S HN 0.664 nan 8.310 nan 0.000 0.459 185 A N 1.296 124.063 122.820 -0.089 0.000 1.892 185 A HA -0.126 4.189 4.320 -0.008 0.000 0.218 185 A C 2.480 179.982 177.584 -0.138 0.000 1.188 185 A CA 2.555 54.502 52.037 -0.149 0.000 0.631 185 A CB -1.348 17.544 19.000 -0.179 0.000 0.822 185 A HN 0.847 nan 8.150 nan 0.000 0.447 186 S N -0.728 114.870 115.700 -0.169 0.000 2.383 186 S HA -0.116 4.349 4.470 -0.008 0.000 0.227 186 S C 1.851 176.335 174.600 -0.193 0.000 1.026 186 S CA 1.289 59.368 58.200 -0.201 0.000 0.981 186 S CB -0.190 62.895 63.200 -0.192 0.000 0.818 186 S HN 0.451 nan 8.310 nan 0.000 0.472 187 K N 0.781 121.050 120.400 -0.219 0.000 2.116 187 K HA 0.190 4.505 4.320 -0.008 0.000 0.203 187 K C 1.728 178.310 176.600 -0.030 0.000 1.052 187 K CA 0.782 56.960 56.287 -0.183 0.000 0.952 187 K CB -0.833 31.489 32.500 -0.297 0.000 0.729 187 K HN 0.497 nan 8.250 nan 0.000 0.446 188 F N 1.681 121.549 119.950 -0.137 0.000 2.126 188 F HA -0.257 4.265 4.527 -0.008 0.000 0.299 188 F C 2.470 178.203 175.800 -0.111 0.000 1.096 188 F CA 1.244 59.190 58.000 -0.089 0.000 1.255 188 F CB -0.333 38.616 39.000 -0.085 0.000 0.997 188 F HN 0.040 nan 8.300 nan 0.000 0.479 189 A N 0.235 123.026 122.820 -0.047 0.000 1.908 189 A HA -0.179 4.136 4.320 -0.008 0.000 0.218 189 A C 2.187 179.737 177.584 -0.057 0.000 1.181 189 A CA 1.516 53.365 52.037 -0.313 0.000 0.627 189 A CB -1.097 17.344 19.000 -0.932 0.000 0.818 189 A HN 0.402 nan 8.150 nan 0.000 0.445 190 L N -0.579 120.729 121.223 0.142 0.000 2.012 190 L HA -0.231 4.103 4.340 -0.008 0.000 0.210 190 L C 2.510 179.618 176.870 0.398 0.000 1.073 190 L CA 1.785 56.896 54.840 0.452 0.000 0.748 190 L CB -0.614 41.603 42.059 0.264 0.000 0.891 190 L HN 0.423 nan 8.230 nan 0.000 0.431 191 D N 0.072 120.566 120.400 0.158 0.000 2.084 191 D HA -0.151 4.484 4.640 -0.008 0.000 0.194 191 D C 2.093 178.461 176.300 0.114 0.000 0.990 191 D CA 1.601 55.654 54.000 0.089 0.000 0.826 191 D CB -0.247 40.513 40.800 -0.067 0.000 0.971 191 D HN 0.217 nan 8.370 nan 0.000 0.453 192 G N -0.500 108.358 108.800 0.096 0.000 2.446 192 G HA2 -0.295 3.660 3.960 -0.008 0.000 0.217 192 G HA3 -0.295 3.660 3.960 -0.008 0.000 0.217 192 G C 1.707 176.668 174.900 0.101 0.000 1.168 192 G CA 0.838 45.987 45.100 0.082 0.000 0.771 192 G HN 0.384 nan 8.290 nan 0.000 0.551 193 F N 0.341 120.318 119.950 0.046 0.000 2.060 193 F HA 0.092 4.614 4.527 -0.008 0.000 0.295 193 F C 2.391 178.099 175.800 -0.154 0.000 1.120 193 F CA 1.467 59.446 58.000 -0.035 0.000 1.205 193 F CB -0.126 38.902 39.000 0.046 0.000 0.986 193 F HN 0.113 nan 8.300 nan 0.000 0.470 194 F N 0.076 120.102 119.950 0.127 0.000 2.234 194 F HA -0.148 4.374 4.527 -0.008 0.000 0.299 194 F C 2.575 178.296 175.800 -0.130 0.000 1.087 194 F CA 1.368 59.356 58.000 -0.021 0.000 1.340 194 F CB -0.756 38.316 39.000 0.119 0.000 1.031 194 F HN -0.108 nan 8.300 nan 0.000 0.500 195 S N -0.783 114.957 115.700 0.066 0.000 2.402 195 S HA -0.143 4.322 4.470 -0.008 0.000 0.229 195 S C 2.201 176.743 174.600 -0.096 0.000 1.021 195 S CA 1.274 59.470 58.200 -0.007 0.000 0.974 195 S CB -0.336 62.872 63.200 0.013 0.000 0.800 195 S HN 0.256 nan 8.310 nan 0.000 0.484 196 S N 2.251 117.851 115.700 -0.168 0.000 2.355 196 S HA -0.032 4.433 4.470 -0.008 0.000 0.222 196 S C 2.017 176.419 174.600 -0.329 0.000 1.031 196 S CA 1.365 59.434 58.200 -0.218 0.000 0.993 196 S CB -0.521 62.544 63.200 -0.226 0.000 0.859 196 S HN 0.736 nan 8.310 nan 0.000 0.453 197 I N 0.468 120.713 120.570 -0.541 0.000 2.394 197 I HA -0.075 4.090 4.170 -0.008 0.000 0.251 197 I C 2.358 178.067 176.117 -0.679 0.000 1.136 197 I CA 1.313 62.201 61.300 -0.688 0.000 1.425 197 I CB -0.337 37.115 38.000 -0.914 0.000 1.079 197 I HN 0.077 nan 8.210 nan 0.000 0.425 198 R N 1.571 121.834 120.500 -0.395 0.000 2.091 198 R HA -0.159 4.176 4.340 -0.008 0.000 0.238 198 R C 2.208 178.443 176.300 -0.108 0.000 1.136 198 R CA 1.525 57.502 56.100 -0.205 0.000 0.959 198 R CB -0.043 30.221 30.300 -0.061 0.000 0.856 198 R HN 0.327 nan 8.270 nan 0.000 0.437 199 K N 0.752 121.090 120.400 -0.104 0.000 2.057 199 K HA -0.153 4.162 4.320 -0.008 0.000 0.207 199 K C 1.938 178.525 176.600 -0.022 0.000 1.049 199 K CA 1.582 57.846 56.287 -0.039 0.000 0.931 199 K CB -0.248 32.230 32.500 -0.036 0.000 0.714 199 K HN 0.439 nan 8.250 nan 0.000 0.440 200 E N -0.182 119.972 120.200 -0.077 0.000 2.077 200 E HA -0.162 4.183 4.350 -0.008 0.000 0.193 200 E C 1.971 178.666 176.600 0.159 0.000 0.989 200 E CA 0.910 57.310 56.400 0.000 0.000 0.800 200 E CB -0.179 29.490 29.700 -0.053 0.000 0.746 200 E HN 0.266 nan 8.360 nan 0.000 0.452 201 Y N 0.620 120.911 120.300 -0.014 0.000 2.293 201 Y HA -0.127 4.418 4.550 -0.009 0.000 0.291 201 Y C 2.692 178.596 175.900 0.008 0.000 1.137 201 Y CA 0.669 58.769 58.100 0.000 0.000 1.202 201 Y CB -0.946 37.519 38.460 0.009 0.000 0.990 201 Y HN 0.011 nan 8.280 nan 0.000 0.537 202 S N 0.017 115.817 115.700 0.166 0.000 2.355 202 S HA -0.122 4.343 4.470 -0.008 0.000 0.222 202 S C 2.250 176.898 174.600 0.080 0.000 1.031 202 S CA 1.586 59.849 58.200 0.104 0.000 0.993 202 S CB -0.764 62.485 63.200 0.082 0.000 0.859 202 S HN 0.277 nan 8.310 nan 0.000 0.453 203 V N 1.263 121.219 119.914 0.071 0.000 2.626 203 V HA 0.033 4.148 4.120 -0.008 0.000 0.252 203 V C 2.059 178.183 176.094 0.050 0.000 1.067 203 V CA 1.963 64.293 62.300 0.051 0.000 1.081 203 V CB -1.071 30.774 31.823 0.037 0.000 0.686 203 V HN 0.661 nan 8.190 nan 0.000 0.468 204 S N -0.702 115.038 115.700 0.067 0.000 2.556 204 S HA 0.195 4.660 4.470 -0.008 0.000 0.216 204 S C 0.964 175.581 174.600 0.029 0.000 0.970 204 S CA -0.104 58.126 58.200 0.049 0.000 0.912 204 S CB -0.255 62.983 63.200 0.064 0.000 0.790 204 S HN 0.636 nan 8.310 nan 0.000 0.504 205 R N 0.026 120.549 120.500 0.039 0.000 3.422 205 R HA -0.099 4.236 4.340 -0.008 0.000 0.267 205 R C -0.954 175.338 176.300 -0.013 0.000 1.074 205 R CA 0.508 56.620 56.100 0.020 0.000 0.718 205 R CB -2.922 27.385 30.300 0.012 0.000 1.157 205 R HN 0.442 nan 8.270 nan 0.000 0.440 206 V N 1.711 121.605 119.914 -0.033 0.000 2.432 206 V HA 0.068 4.183 4.120 -0.008 0.000 0.271 206 V C 1.219 177.258 176.094 -0.092 0.000 1.046 206 V CA -0.272 61.940 62.300 -0.148 0.000 0.945 206 V CB 1.458 33.023 31.823 -0.430 0.000 0.992 206 V HN 0.177 nan 8.190 nan 0.000 0.471 207 N N 4.640 123.294 118.700 -0.076 0.000 3.091 207 N HA 0.167 4.901 4.740 -0.008 0.000 0.301 207 N C -0.754 174.744 175.510 -0.020 0.000 1.325 207 N CA 0.109 53.145 53.050 -0.025 0.000 1.143 207 N CB 0.130 38.607 38.487 -0.017 0.000 1.450 207 N HN 0.452 nan 8.380 nan 0.000 0.542 208 V N 0.936 120.840 119.914 -0.016 0.000 2.409 208 V HA 0.381 4.495 4.120 -0.008 0.000 0.291 208 V C 0.093 176.278 176.094 0.151 0.000 1.020 208 V CA -0.967 61.356 62.300 0.039 0.000 0.848 208 V CB 1.410 33.225 31.823 -0.014 0.000 0.990 208 V HN 0.438 nan 8.190 nan 0.000 0.430 209 S N 5.819 121.587 115.700 0.113 0.000 2.610 209 S HA 0.771 5.236 4.470 -0.008 0.000 0.273 209 S C -0.585 174.086 174.600 0.119 0.000 1.274 209 S CA -0.574 57.692 58.200 0.111 0.000 1.023 209 S CB 1.250 64.490 63.200 0.067 0.000 0.962 209 S HN 0.512 nan 8.310 nan 0.000 0.523 210 I N 1.789 122.419 120.570 0.100 0.000 2.447 210 I HA 0.304 4.469 4.170 -0.008 0.000 0.287 210 I C -0.617 175.513 176.117 0.021 0.000 1.023 210 I CA -0.373 60.971 61.300 0.073 0.000 1.083 210 I CB 2.303 40.371 38.000 0.113 0.000 1.245 210 I HN 0.637 nan 8.210 nan 0.000 0.434 211 T N 6.938 121.478 114.554 -0.023 0.000 2.786 211 T HA 0.462 4.807 4.350 -0.008 0.000 0.283 211 T C -0.635 174.010 174.700 -0.091 0.000 0.992 211 T CA -0.372 61.699 62.100 -0.048 0.000 0.954 211 T CB 1.426 70.266 68.868 -0.048 0.000 0.934 211 T HN 0.209 nan 8.240 nan 0.000 0.440 212 L N 4.114 125.279 121.223 -0.097 0.000 2.282 212 L HA 0.583 4.918 4.340 -0.008 0.000 0.288 212 L C -0.759 176.001 176.870 -0.183 0.000 1.033 212 L CA -0.381 54.383 54.840 -0.126 0.000 0.807 212 L CB 0.330 42.332 42.059 -0.096 0.000 1.209 212 L HN 0.740 nan 8.230 nan 0.000 0.423 213 C N 4.436 123.637 119.300 -0.164 0.000 2.319 213 C HA 0.665 5.120 4.460 -0.008 0.000 0.335 213 C C -0.057 174.825 174.990 -0.181 0.000 1.274 213 C CA -0.989 57.921 59.018 -0.181 0.000 1.806 213 C CB 0.922 28.596 27.740 -0.111 0.000 2.329 213 C HN 0.556 nan 8.230 nan 0.000 0.524 214 V N 5.377 125.137 119.914 -0.257 0.000 2.350 214 V HA 0.413 4.528 4.120 -0.008 0.000 0.285 214 V C -0.218 175.887 176.094 0.018 0.000 1.014 214 V CA -0.147 62.064 62.300 -0.148 0.000 0.831 214 V CB 0.910 32.571 31.823 -0.271 0.000 1.000 214 V HN 0.699 nan 8.190 nan 0.000 0.433 215 L N 4.209 125.475 121.223 0.072 0.000 2.317 215 L HA 0.748 5.083 4.340 -0.008 0.000 0.281 215 L C 1.061 178.005 176.870 0.123 0.000 1.024 215 L CA -0.339 54.580 54.840 0.132 0.000 0.810 215 L CB 1.698 43.830 42.059 0.122 0.000 1.240 215 L HN 0.691 nan 8.230 nan 0.000 0.427 216 G N 1.777 110.651 108.800 0.122 0.000 2.504 216 G HA2 0.322 4.277 3.960 -0.008 0.000 0.257 216 G HA3 0.322 4.277 3.960 -0.008 0.000 0.257 216 G C -0.602 174.335 174.900 0.063 0.000 1.451 216 G CA -0.655 44.491 45.100 0.078 0.000 1.059 216 G HN 0.410 nan 8.290 nan 0.000 0.550 217 L N 0.616 121.860 121.223 0.035 0.000 2.418 217 L HA 0.354 4.689 4.340 -0.008 0.000 0.274 217 L C -0.512 176.395 176.870 0.061 0.000 1.135 217 L CA -0.257 54.598 54.840 0.025 0.000 0.870 217 L CB 0.037 42.100 42.059 0.007 0.000 1.154 217 L HN 0.129 nan 8.230 nan 0.000 0.462 218 I N 4.582 125.192 120.570 0.068 0.000 2.530 218 I HA 0.250 4.415 4.170 -0.008 0.000 0.297 218 I C 0.119 176.270 176.117 0.056 0.000 1.011 218 I CA -0.685 60.672 61.300 0.095 0.000 1.107 218 I CB 1.558 39.622 38.000 0.106 0.000 1.285 218 I HN 0.623 nan 8.210 nan 0.000 0.436 219 D N 2.313 122.748 120.400 0.058 0.000 2.652 219 D HA -0.031 4.604 4.640 -0.008 0.000 0.247 219 D C 0.609 176.924 176.300 0.025 0.000 1.232 219 D CA -0.284 53.738 54.000 0.037 0.000 0.863 219 D CB -0.687 40.137 40.800 0.040 0.000 1.023 219 D HN 0.580 nan 8.370 nan 0.000 0.474 220 T N -3.500 111.066 114.554 0.021 0.000 2.900 220 T HA 0.057 4.402 4.350 -0.008 0.000 0.307 220 T C 1.160 175.862 174.700 0.004 0.000 1.065 220 T CA -0.496 61.610 62.100 0.010 0.000 1.105 220 T CB 1.685 70.558 68.868 0.008 0.000 0.979 220 T HN 0.009 nan 8.240 nan 0.000 0.544 221 E N 1.185 121.384 120.200 -0.001 0.000 2.097 221 E HA -0.130 4.215 4.350 -0.008 0.000 0.196 221 E C 2.184 178.781 176.600 -0.006 0.000 1.000 221 E CA 2.028 58.425 56.400 -0.003 0.000 0.804 221 E CB -0.829 28.867 29.700 -0.006 0.000 0.740 221 E HN 0.832 nan 8.360 nan 0.000 0.454 222 T N -0.058 114.493 114.554 -0.006 0.000 2.652 222 T HA -0.225 4.120 4.350 -0.008 0.000 0.267 222 T C 1.778 176.467 174.700 -0.018 0.000 1.039 222 T CA 1.710 63.805 62.100 -0.009 0.000 1.153 222 T CB -0.534 68.332 68.868 -0.003 0.000 0.863 222 T HN 0.375 nan 8.240 nan 0.000 0.428 223 A N 1.513 124.323 122.820 -0.017 0.000 1.898 223 A HA -0.046 4.269 4.320 -0.008 0.000 0.216 223 A C 2.298 179.869 177.584 -0.021 0.000 1.181 223 A CA 1.368 53.390 52.037 -0.026 0.000 0.620 223 A CB -0.514 18.477 19.000 -0.016 0.000 0.819 223 A HN 0.320 nan 8.150 nan 0.000 0.442 224 M N -0.181 119.413 119.600 -0.011 0.000 2.229 224 M HA -0.077 4.398 4.480 -0.008 0.000 0.264 224 M C 1.854 178.147 176.300 -0.012 0.000 1.063 224 M CA 1.415 56.711 55.300 -0.008 0.000 1.114 224 M CB -1.128 31.471 32.600 -0.002 0.000 1.387 224 M HN 0.401 nan 8.290 nan 0.000 0.420 225 K N -0.003 120.388 120.400 -0.014 0.000 2.103 225 K HA 0.011 4.326 4.320 -0.008 0.000 0.204 225 K C 2.084 178.672 176.600 -0.021 0.000 1.052 225 K CA 1.269 57.547 56.287 -0.015 0.000 0.945 225 K CB -0.127 32.365 32.500 -0.014 0.000 0.722 225 K HN 0.271 nan 8.250 nan 0.000 0.443 226 A N 1.116 123.919 122.820 -0.028 0.000 1.968 226 A HA -0.085 4.230 4.320 -0.008 0.000 0.217 226 A C 2.030 179.593 177.584 -0.035 0.000 1.169 226 A CA 1.485 53.499 52.037 -0.037 0.000 0.638 226 A CB -0.287 18.679 19.000 -0.056 0.000 0.812 226 A HN 0.211 nan 8.150 nan 0.000 0.446 227 V N -1.232 118.664 119.914 -0.030 0.000 3.444 227 V HA 0.213 4.328 4.120 -0.008 0.000 0.308 227 V C 0.871 176.956 176.094 -0.016 0.000 1.371 227 V CA 0.290 62.575 62.300 -0.025 0.000 1.141 227 V CB -1.340 30.467 31.823 -0.027 0.000 1.037 227 V HN 0.533 nan 8.190 nan 0.000 0.433 234 Q N 1.342 121.143 119.800 0.001 0.000 2.313 234 Q HA 0.671 5.006 4.340 -0.008 0.000 0.266 234 Q C -0.484 175.522 176.000 0.010 0.000 0.989 234 Q CA 0.428 56.234 55.803 0.006 0.000 0.890 234 Q CB 1.469 30.209 28.738 0.004 0.000 1.200 234 Q HN 0.639 nan 8.270 nan 0.000 0.396 235 A N 1.967 124.798 122.820 0.018 0.000 2.292 235 A HA 0.740 5.054 4.320 -0.008 0.000 0.319 235 A C -0.510 177.102 177.584 0.048 0.000 1.206 235 A CA -0.529 51.526 52.037 0.030 0.000 0.835 235 A CB 0.897 19.914 19.000 0.029 0.000 1.164 235 A HN 0.783 nan 8.150 nan 0.000 0.505 236 A N 3.839 126.702 122.820 0.071 0.000 2.351 236 A HA 0.673 4.988 4.320 -0.008 0.000 0.257 236 A C -2.406 175.277 177.584 0.166 0.000 1.087 236 A CA -1.509 50.602 52.037 0.125 0.000 0.798 236 A CB -0.254 18.844 19.000 0.163 0.000 1.033 236 A HN 0.615 nan 8.150 nan 0.000 0.488 237 P HA 0.099 nan 4.420 nan 0.000 0.271 237 P C 0.189 177.559 177.300 0.118 0.000 1.220 237 P CA -0.196 62.982 63.100 0.129 0.000 0.768 237 P CB 0.815 32.586 31.700 0.118 0.000 0.848 238 K N 3.040 123.485 120.400 0.074 0.000 2.147 238 K HA -0.193 4.122 4.320 -0.008 0.000 0.205 238 K C 1.631 178.248 176.600 0.028 0.000 1.049 238 K CA 1.257 57.566 56.287 0.037 0.000 0.936 238 K CB -0.268 32.248 32.500 0.026 0.000 0.722 238 K HN 0.339 nan 8.250 nan 0.000 0.446 239 E N 1.423 121.664 120.200 0.068 0.000 2.051 239 E HA -0.237 4.108 4.350 -0.008 0.000 0.192 239 E C 2.140 178.845 176.600 0.175 0.000 0.991 239 E CA 1.275 57.762 56.400 0.145 0.000 0.799 239 E CB 0.069 29.849 29.700 0.132 0.000 0.748 239 E HN 0.511 nan 8.360 nan 0.000 0.449 240 E N -0.064 120.174 120.200 0.062 0.000 2.072 240 E HA -0.204 4.141 4.350 -0.008 0.000 0.191 240 E C 2.200 178.589 176.600 -0.353 0.000 0.985 240 E CA 1.131 57.505 56.400 -0.043 0.000 0.801 240 E CB -0.216 29.536 29.700 0.086 0.000 0.750 240 E HN 0.363 nan 8.360 nan 0.000 0.452 241 C N 0.472 119.463 119.300 -0.515 0.000 2.393 241 C HA -0.145 4.310 4.460 -0.008 0.000 0.276 241 C C 2.904 177.609 174.990 -0.476 0.000 1.215 241 C CA 1.588 60.056 59.018 -0.916 0.000 1.743 241 C CB -1.223 26.253 27.740 -0.440 0.000 2.044 241 C HN 0.612 nan 8.230 nan 0.000 0.464 242 A N -0.080 122.609 122.820 -0.218 0.000 1.908 242 A HA -0.154 4.161 4.320 -0.008 0.000 0.218 242 A C 2.100 179.561 177.584 -0.205 0.000 1.181 242 A CA 2.039 54.013 52.037 -0.104 0.000 0.627 242 A CB -0.889 18.169 19.000 0.096 0.000 0.818 242 A HN 0.666 nan 8.150 nan 0.000 0.445 243 L N -0.281 120.726 121.223 -0.360 0.000 2.046 243 L HA -0.120 4.215 4.340 -0.008 0.000 0.208 243 L C 2.159 178.763 176.870 -0.443 0.000 1.077 243 L CA 2.208 56.700 54.840 -0.580 0.000 0.747 243 L CB -0.599 41.042 42.059 -0.696 0.000 0.896 243 L HN 0.350 nan 8.230 nan 0.000 0.432 244 E N -0.197 119.774 120.200 -0.382 0.000 2.153 244 E HA -0.176 4.169 4.350 -0.008 0.000 0.194 244 E C 2.335 178.782 176.600 -0.255 0.000 0.988 244 E CA 1.427 57.645 56.400 -0.303 0.000 0.811 244 E CB -0.250 29.301 29.700 -0.249 0.000 0.746 244 E HN 0.593 nan 8.360 nan 0.000 0.466 245 I N 0.653 121.074 120.570 -0.248 0.000 2.179 245 I HA -0.259 3.906 4.170 -0.008 0.000 0.242 245 I C 2.387 178.403 176.117 -0.168 0.000 1.088 245 I CA 0.941 62.136 61.300 -0.175 0.000 1.357 245 I CB -0.232 37.682 38.000 -0.143 0.000 1.051 245 I HN 0.028 nan 8.210 nan 0.000 0.409 246 I N 0.556 121.005 120.570 -0.201 0.000 2.226 246 I HA -0.291 3.874 4.170 -0.008 0.000 0.245 246 I C 2.518 178.484 176.117 -0.252 0.000 1.100 246 I CA 1.441 62.638 61.300 -0.173 0.000 1.374 246 I CB -0.360 37.548 38.000 -0.154 0.000 1.057 246 I HN 0.141 nan 8.210 nan 0.000 0.413 247 K N 0.668 120.769 120.400 -0.498 0.000 2.032 247 K HA -0.149 4.166 4.320 -0.008 0.000 0.209 247 K C 2.200 178.669 176.600 -0.218 0.000 1.048 247 K CA 1.620 57.508 56.287 -0.665 0.000 0.927 247 K CB -0.593 31.450 32.500 -0.760 0.000 0.712 247 K HN 0.459 nan 8.250 nan 0.000 0.441 248 G N 0.740 109.443 108.800 -0.162 0.000 2.418 248 G HA2 -0.230 3.725 3.960 -0.008 0.000 0.217 248 G HA3 -0.230 3.725 3.960 -0.008 0.000 0.217 248 G C 1.573 176.451 174.900 -0.036 0.000 1.158 248 G CA 1.058 46.114 45.100 -0.074 0.000 0.771 248 G HN 0.430 nan 8.290 nan 0.000 0.545 249 G N 1.082 109.855 108.800 -0.045 0.000 2.421 249 G HA2 0.049 4.004 3.960 -0.008 0.000 0.216 249 G HA3 0.049 4.004 3.960 -0.008 0.000 0.216 249 G C 2.071 176.990 174.900 0.031 0.000 1.171 249 G CA 1.541 46.634 45.100 -0.011 0.000 0.775 249 G HN 0.645 nan 8.290 nan 0.000 0.543 250 A N 0.449 123.307 122.820 0.064 0.000 1.933 250 A HA 0.133 4.448 4.320 -0.008 0.000 0.218 250 A C 2.255 179.915 177.584 0.126 0.000 1.175 250 A CA 1.068 53.190 52.037 0.141 0.000 0.628 250 A CB -0.324 18.869 19.000 0.322 0.000 0.814 250 A HN 0.355 nan 8.150 nan 0.000 0.444 251 L N -1.669 119.622 121.223 0.114 0.000 2.591 251 L HA 0.097 4.432 4.340 -0.008 0.000 0.228 251 L C 0.519 177.422 176.870 0.054 0.000 1.133 251 L CA 0.043 54.938 54.840 0.091 0.000 0.880 251 L CB -0.177 41.938 42.059 0.093 0.000 1.033 251 L HN 0.403 nan 8.230 nan 0.000 0.450 252 R N -0.210 120.317 120.500 0.044 0.000 3.641 252 R HA -0.191 4.144 4.340 -0.008 0.000 0.286 252 R C -0.071 176.246 176.300 0.028 0.000 1.153 252 R CA 0.336 56.458 56.100 0.036 0.000 0.775 252 R CB -2.094 28.230 30.300 0.040 0.000 1.215 252 R HN 0.511 nan 8.270 nan 0.000 0.474 253 Q N 0.591 120.403 119.800 0.020 0.000 2.392 253 Q HA 0.026 4.361 4.340 -0.008 0.000 0.262 253 Q C 1.031 177.036 176.000 0.008 0.000 1.003 253 Q CA 0.018 55.830 55.803 0.015 0.000 0.888 253 Q CB 0.644 29.388 28.738 0.011 0.000 1.260 253 Q HN 0.255 nan 8.270 nan 0.000 0.435 254 E N 1.276 121.484 120.200 0.014 0.000 2.072 254 E HA -0.116 4.229 4.350 -0.008 0.000 0.191 254 E C -0.293 176.297 176.600 -0.017 0.000 0.985 254 E CA 1.016 57.421 56.400 0.010 0.000 0.801 254 E CB 0.345 30.058 29.700 0.021 0.000 0.750 254 E HN 0.514 nan 8.360 nan 0.000 0.452 255 E N 0.070 120.259 120.200 -0.018 0.000 2.331 255 E HA 0.384 4.729 4.350 -0.008 0.000 0.275 255 E C -1.451 175.085 176.600 -0.107 0.000 0.895 255 E CA -0.477 55.860 56.400 -0.106 0.000 0.753 255 E CB 3.102 32.740 29.700 -0.104 0.000 1.216 255 E HN -0.177 nan 8.360 nan 0.000 0.434 256 V N 2.699 122.477 119.914 -0.227 0.000 2.495 256 V HA 0.369 4.484 4.120 -0.008 0.000 0.298 256 V C -1.303 174.613 176.094 -0.297 0.000 1.031 256 V CA -0.712 61.506 62.300 -0.137 0.000 0.871 256 V CB 0.789 32.556 31.823 -0.093 0.000 0.988 256 V HN 0.575 nan 8.190 nan 0.000 0.432 257 Y N 4.162 124.493 120.300 0.053 0.000 2.341 257 Y HA 0.621 5.168 4.550 -0.006 0.000 0.338 257 Y C -0.658 175.316 175.900 0.123 0.000 0.965 257 Y CA -0.566 57.575 58.100 0.067 0.000 1.108 257 Y CB 1.797 40.276 38.460 0.031 0.000 1.180 257 Y HN 0.654 nan 8.280 nan 0.000 0.458 258 Y N 2.788 123.157 120.300 0.115 0.000 2.386 258 Y HA 0.550 5.096 4.550 -0.008 0.000 0.334 258 Y C -1.422 174.525 175.900 0.078 0.000 1.002 258 Y CA -0.850 57.293 58.100 0.071 0.000 1.068 258 Y CB 1.709 40.181 38.460 0.021 0.000 1.203 258 Y HN 0.773 nan 8.280 nan 0.000 0.443 259 D N 1.357 121.383 120.400 -0.625 0.000 2.653 259 D HA 0.291 4.926 4.640 -0.008 0.000 0.258 259 D C -0.168 175.866 176.300 -0.444 0.000 1.252 259 D CA -0.363 53.414 54.000 -0.372 0.000 0.777 259 D CB 1.966 42.709 40.800 -0.094 0.000 1.339 259 D HN 0.352 nan 8.370 nan 0.000 0.422 260 S N -0.260 115.305 115.700 -0.224 0.000 2.419 260 S HA 0.010 4.475 4.470 -0.008 0.000 0.233 260 S C 0.738 175.294 174.600 -0.073 0.000 1.016 260 S CA 0.747 58.868 58.200 -0.132 0.000 0.974 260 S CB -0.128 63.044 63.200 -0.046 0.000 0.786 260 S HN 0.369 nan 8.310 nan 0.000 0.492 261 S N -0.395 115.284 115.700 -0.035 0.000 2.500 261 S HA 0.508 4.973 4.470 -0.008 0.000 0.301 261 S C 0.656 175.294 174.600 0.062 0.000 1.092 261 S CA -0.743 57.491 58.200 0.057 0.000 1.030 261 S CB 0.925 64.195 63.200 0.117 0.000 1.031 261 S HN 0.234 nan 8.310 nan 0.000 0.483 262 L N 3.364 124.631 121.223 0.073 0.000 2.275 262 L HA -0.025 4.310 4.340 -0.008 0.000 0.215 262 L C 1.431 178.293 176.870 -0.013 0.000 1.119 262 L CA 1.025 55.863 54.840 -0.003 0.000 0.790 262 L CB -0.252 41.772 42.059 -0.060 0.000 0.919 262 L HN 0.750 nan 8.230 nan 0.000 0.443 263 W N 0.152 121.431 121.300 -0.035 0.000 2.338 263 W HA -0.186 4.472 4.660 -0.002 0.000 0.304 263 W C 2.683 179.183 176.519 -0.033 0.000 1.212 263 W CA 1.666 58.992 57.345 -0.031 0.000 1.264 263 W CB -0.934 28.514 29.460 -0.021 0.000 1.142 263 W HN 0.027 nan 8.180 nan 0.000 0.512 264 T N -0.739 113.931 114.554 0.194 0.000 2.668 264 T HA -0.208 4.137 4.350 -0.008 0.000 0.262 264 T C 1.853 176.575 174.700 0.038 0.000 1.045 264 T CA 2.552 64.719 62.100 0.111 0.000 1.152 264 T CB -1.054 67.872 68.868 0.096 0.000 0.864 264 T HN 0.268 nan 8.240 nan 0.000 0.419 265 T N 1.190 115.751 114.554 0.012 0.000 2.867 265 T HA 0.086 4.431 4.350 -0.008 0.000 0.268 265 T C 2.027 176.636 174.700 -0.152 0.000 1.057 265 T CA 0.744 62.830 62.100 -0.024 0.000 1.136 265 T CB -0.601 68.279 68.868 0.021 0.000 0.874 265 T HN 0.257 nan 8.240 nan 0.000 0.466 266 L N -0.216 120.929 121.223 -0.131 0.000 2.162 266 L HA 0.256 4.591 4.340 -0.008 0.000 0.205 266 L C 2.628 179.391 176.870 -0.178 0.000 1.086 266 L CA 0.719 55.454 54.840 -0.175 0.000 0.778 266 L CB -0.375 41.573 42.059 -0.184 0.000 0.928 266 L HN 0.225 nan 8.230 nan 0.000 0.446 267 L N -0.825 120.327 121.223 -0.118 0.000 2.270 267 L HA -0.092 4.243 4.340 -0.008 0.000 0.210 267 L C 2.351 179.167 176.870 -0.090 0.000 1.104 267 L CA 0.363 55.156 54.840 -0.078 0.000 0.804 267 L CB -0.056 42.009 42.059 0.010 0.000 0.937 267 L HN 0.192 nan 8.230 nan 0.000 0.450 268 I N 0.420 120.918 120.570 -0.120 0.000 2.676 268 I HA -0.119 4.046 4.170 -0.008 0.000 0.259 268 I C 1.764 177.744 176.117 -0.229 0.000 1.194 268 I CA 0.452 61.687 61.300 -0.107 0.000 1.473 268 I CB -0.204 37.787 38.000 -0.016 0.000 1.096 268 I HN 0.160 nan 8.210 nan 0.000 0.443 269 R N 1.427 121.664 120.500 -0.438 0.000 2.590 269 R HA -0.017 4.318 4.340 -0.008 0.000 0.274 269 R C -0.083 176.109 176.300 -0.180 0.000 1.061 269 R CA 0.159 55.986 56.100 -0.455 0.000 1.081 269 R CB -0.196 29.790 30.300 -0.523 0.000 0.984 269 R HN 0.372 nan 8.270 nan 0.000 0.448 270 N N 3.828 122.472 118.700 -0.094 0.000 2.844 270 N HA 0.157 4.892 4.740 -0.008 0.000 0.268 270 N C -1.854 173.635 175.510 -0.035 0.000 1.574 270 N CA -1.769 51.254 53.050 -0.046 0.000 0.838 270 N CB 1.094 39.572 38.487 -0.016 0.000 1.177 270 N HN 0.540 nan 8.380 nan 0.000 0.495 271 P HA -0.062 nan 4.420 nan 0.000 0.220 271 P C 1.033 178.311 177.300 -0.037 0.000 1.148 271 P CA 0.885 63.961 63.100 -0.040 0.000 0.803 271 P CB 0.412 32.082 31.700 -0.051 0.000 0.782 272 S N 0.210 115.888 115.700 -0.037 0.000 2.382 272 S HA -0.152 4.313 4.470 -0.008 0.000 0.228 272 S C 2.112 176.681 174.600 -0.052 0.000 1.027 272 S CA 1.116 59.293 58.200 -0.039 0.000 0.991 272 S CB -0.671 62.510 63.200 -0.031 0.000 0.823 272 S HN 0.246 nan 8.310 nan 0.000 0.469 273 R N 1.614 122.089 120.500 -0.041 0.000 2.083 273 R HA -0.120 4.215 4.340 -0.008 0.000 0.237 273 R C 1.949 178.216 176.300 -0.055 0.000 1.137 273 R CA 1.642 57.714 56.100 -0.048 0.000 0.951 273 R CB -0.179 30.109 30.300 -0.020 0.000 0.851 273 R HN 0.286 nan 8.270 nan 0.000 0.434 274 K N 0.075 120.458 120.400 -0.029 0.000 2.097 274 K HA -0.102 4.213 4.320 -0.008 0.000 0.206 274 K C 2.117 178.715 176.600 -0.004 0.000 1.049 274 K CA 1.614 57.893 56.287 -0.012 0.000 0.933 274 K CB -0.142 32.352 32.500 -0.009 0.000 0.717 274 K HN 0.254 nan 8.250 nan 0.000 0.442 275 I N 1.043 121.599 120.570 -0.024 0.000 2.202 275 I HA -0.273 3.892 4.170 -0.008 0.000 0.242 275 I C 2.161 178.265 176.117 -0.021 0.000 1.091 275 I CA 1.185 62.489 61.300 0.006 0.000 1.368 275 I CB -0.162 37.829 38.000 -0.015 0.000 1.058 275 I HN 0.102 nan 8.210 nan 0.000 0.410 276 L N 0.193 121.315 121.223 -0.168 0.000 2.046 276 L HA -0.212 4.123 4.340 -0.008 0.000 0.208 276 L C 2.479 179.000 176.870 -0.581 0.000 1.077 276 L CA 1.449 55.999 54.840 -0.484 0.000 0.747 276 L CB -0.608 41.098 42.059 -0.589 0.000 0.896 276 L HN 0.264 nan 8.230 nan 0.000 0.432 277 E N -0.304 119.738 120.200 -0.265 0.000 2.085 277 E HA -0.278 4.067 4.350 -0.008 0.000 0.194 277 E C 1.987 178.588 176.600 0.002 0.000 0.994 277 E CA 1.619 57.956 56.400 -0.106 0.000 0.801 277 E CB -0.213 29.478 29.700 -0.015 0.000 0.743 277 E HN 0.385 nan 8.360 nan 0.000 0.453 278 F N 1.292 121.189 119.950 -0.088 0.000 2.113 278 F HA -0.141 4.382 4.527 -0.007 0.000 0.297 278 F C 1.873 177.669 175.800 -0.007 0.000 1.103 278 F CA 1.233 59.212 58.000 -0.034 0.000 1.248 278 F CB -0.123 38.857 39.000 -0.033 0.000 0.999 278 F HN -0.095 nan 8.300 nan 0.000 0.475 279 L N -0.851 120.328 121.223 -0.072 0.000 2.083 279 L HA -0.265 4.070 4.340 -0.008 0.000 0.209 279 L C 2.344 179.234 176.870 0.033 0.000 1.083 279 L CA 1.417 56.203 54.840 -0.091 0.000 0.752 279 L CB -0.959 41.127 42.059 0.044 0.000 0.899 279 L HN 0.250 nan 8.230 nan 0.000 0.433 280 Y N -0.127 120.117 120.300 -0.093 0.000 2.509 280 Y HA -0.077 4.468 4.550 -0.007 0.000 0.293 280 Y C 2.096 177.934 175.900 -0.102 0.000 1.133 280 Y CA -0.291 57.764 58.100 -0.076 0.000 1.283 280 Y CB 0.005 38.444 38.460 -0.035 0.000 1.001 280 Y HN 0.293 nan 8.280 nan 0.000 0.555 281 S N 0.000 115.699 115.700 -0.001 0.000 2.498 281 S HA 0.000 4.465 4.470 -0.008 0.000 0.327 281 S CA 0.000 58.163 58.200 -0.062 0.000 1.107 281 S CB 0.000 63.146 63.200 -0.089 0.000 0.593 281 S HN 0.000 nan 8.310 nan 0.000 0.517