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 1xpq_1_A DATA FIRST_RESID 6 DATA SEQUENCE PAKKKVIIIG AGIAGLKAAS TLHQNGIQDC LVLEARDRVG GRLQTVTGYQ DATA SEQUENCE GRKYDIGASW HHDTLTNPLF LEEAQLSLND GRTRFVFDDD NFIYIDEERG DATA SEQUENCE RVDHDKELLL EIVDNEMSKF AELEFHQHLG VSDCSFFQLV MKYLLQRRQF DATA SEQUENCE LTNDQIRYLP QLCRYLELWH GLDWKLLSAK DTYFGHQGRN AFALNYDSVV DATA SEQUENCE QRIAQSFPQN WLKLScEVKS ITREPSKNVT VNcEDGTVYN ADYVIITVPQ DATA SEQUENCE SVLNLSVQPE KNLRGRIEFQ PPLKPVIQDA FDKIHFGALG KVIFEFEECC DATA SEQUENCE WSNESSKIVT LANSTNEFVE IVRNAENLDE LDSMLERXXX XXXTSVTCWS DATA SEQUENCE QPLFFVNLSK STGVASFMML MQAPLTNHIE SIREDKERLF SFFQPVLNKI DATA SEQUENCE MKCLDSEDVI DGMRPIENIA NANKPVLRNI IVSNWTRDPY SRGAYSACFP DATA SEQUENCE XXXXVDMVVA MSNGQDSRIR FAGEHTIMDG AGCAYGAWES GRREATRISD DATA SEQUENCE LLKLEHHH 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.273 177.300 -0.045 0.000 1.155 6 P CA 0.000 63.027 63.100 -0.122 0.000 0.800 6 P CB 0.000 31.657 31.700 -0.071 0.000 0.726 7 A N 3.384 126.192 122.820 -0.020 0.000 2.466 7 A HA 0.444 4.770 4.320 0.009 0.000 0.238 7 A C 0.328 177.980 177.584 0.113 0.000 1.074 7 A CA -0.133 51.952 52.037 0.080 0.000 0.774 7 A CB 0.374 19.471 19.000 0.161 0.000 1.015 7 A HN 0.416 nan 8.150 nan 0.000 0.498 8 K N 1.807 122.245 120.400 0.063 0.000 2.201 8 K HA 0.393 4.718 4.320 0.009 0.000 0.278 8 K C -0.698 175.910 176.600 0.013 0.000 1.027 8 K CA -0.365 55.944 56.287 0.036 0.000 0.909 8 K CB 1.214 33.726 32.500 0.019 0.000 1.062 8 K HN 0.518 nan 8.250 nan 0.000 0.465 9 K N 2.592 122.984 120.400 -0.013 0.000 2.468 9 K HA 0.235 4.561 4.320 0.009 0.000 0.252 9 K C 0.396 176.957 176.600 -0.065 0.000 0.932 9 K CA -0.839 55.400 56.287 -0.080 0.000 0.794 9 K CB 1.990 34.396 32.500 -0.157 0.000 1.241 9 K HN 0.159 nan 8.250 nan 0.000 0.428 10 K N 0.239 120.592 120.400 -0.078 0.000 2.026 10 K HA 0.019 4.345 4.320 0.009 0.000 0.208 10 K C 0.593 177.195 176.600 0.004 0.000 1.048 10 K CA 1.096 57.376 56.287 -0.012 0.000 0.929 10 K CB 0.164 32.646 32.500 -0.030 0.000 0.713 10 K HN 0.385 nan 8.250 nan 0.000 0.439 11 V N 0.543 120.385 119.914 -0.121 0.000 2.841 11 V HA 0.430 4.556 4.120 0.009 0.000 0.310 11 V C -0.740 175.224 176.094 -0.217 0.000 1.090 11 V CA -0.845 61.382 62.300 -0.122 0.000 0.930 11 V CB 2.390 34.126 31.823 -0.145 0.000 1.014 11 V HN -0.021 nan 8.190 nan 0.000 0.425 12 I N 4.625 125.097 120.570 -0.164 0.000 2.439 12 I HA 0.480 4.656 4.170 0.009 0.000 0.285 12 I C -0.800 175.223 176.117 -0.155 0.000 1.021 12 I CA -0.309 60.867 61.300 -0.207 0.000 1.091 12 I CB 1.721 39.596 38.000 -0.207 0.000 1.242 12 I HN 0.481 nan 8.210 nan 0.000 0.439 13 I N 7.090 127.562 120.570 -0.164 0.000 2.331 13 I HA 0.327 4.503 4.170 0.009 0.000 0.292 13 I C -0.551 175.514 176.117 -0.086 0.000 0.998 13 I CA -0.698 60.532 61.300 -0.117 0.000 1.267 13 I CB 1.344 39.269 38.000 -0.125 0.000 1.386 13 I HN 0.329 nan 8.210 nan 0.000 0.476 14 I N 5.572 126.112 120.570 -0.051 0.000 2.312 14 I HA 0.632 4.807 4.170 0.009 0.000 0.290 14 I C 0.513 176.642 176.117 0.020 0.000 1.008 14 I CA -0.088 61.202 61.300 -0.016 0.000 1.226 14 I CB 1.072 39.073 38.000 0.002 0.000 1.371 14 I HN 0.777 nan 8.210 nan 0.000 0.468 15 G N 4.405 113.218 108.800 0.022 0.000 3.067 15 G HA2 0.251 4.217 3.960 0.009 0.000 0.686 15 G HA3 0.251 4.217 3.960 0.009 0.000 0.686 15 G C -0.235 174.686 174.900 0.036 0.000 1.119 15 G CA -0.452 44.674 45.100 0.044 0.000 0.790 15 G HN 0.974 nan 8.290 nan 0.000 0.605 16 A N 1.624 124.471 122.820 0.046 0.000 2.708 16 A HA 0.751 5.076 4.320 0.009 0.000 0.293 16 A C 1.472 179.103 177.584 0.077 0.000 1.303 16 A CA 1.175 53.250 52.037 0.065 0.000 0.949 16 A CB -0.246 18.802 19.000 0.079 0.000 1.121 16 A HN 2.171 nan 8.150 nan 0.000 0.542 17 G N -0.896 107.945 108.800 0.069 0.000 2.653 17 G HA2 0.333 4.298 3.960 0.009 0.000 0.265 17 G HA3 0.333 4.298 3.960 0.009 0.000 0.265 17 G C 0.955 175.904 174.900 0.082 0.000 1.237 17 G CA -0.317 44.824 45.100 0.068 0.000 0.946 17 G HN 0.329 nan 8.290 nan 0.000 0.522 18 I N 0.001 120.625 120.570 0.090 0.000 2.567 18 I HA -0.140 4.036 4.170 0.009 0.000 0.257 18 I C 2.706 178.910 176.117 0.144 0.000 1.184 18 I CA 1.368 62.760 61.300 0.153 0.000 1.451 18 I CB 0.044 38.158 38.000 0.190 0.000 1.089 18 I HN 0.487 nan 8.210 nan 0.000 0.441 19 A N 0.408 123.280 122.820 0.087 0.000 1.854 19 A HA -0.054 4.272 4.320 0.009 0.000 0.214 19 A C 2.345 179.929 177.584 0.000 0.000 1.192 19 A CA 1.472 53.531 52.037 0.037 0.000 0.611 19 A CB -1.458 17.564 19.000 0.037 0.000 0.832 19 A HN 0.457 nan 8.150 nan 0.000 0.442 20 G N 0.117 108.926 108.800 0.015 0.000 2.480 20 G HA2 -0.213 3.753 3.960 0.009 0.000 0.216 20 G HA3 -0.213 3.753 3.960 0.009 0.000 0.216 20 G C 1.574 176.438 174.900 -0.060 0.000 1.200 20 G CA 1.167 46.254 45.100 -0.023 0.000 0.782 20 G HN 0.412 nan 8.290 nan 0.000 0.554 21 L N 0.209 121.438 121.223 0.009 0.000 2.013 21 L HA -0.126 4.220 4.340 0.009 0.000 0.212 21 L C 2.786 179.666 176.870 0.017 0.000 1.073 21 L CA 1.677 56.541 54.840 0.040 0.000 0.753 21 L CB -0.363 41.820 42.059 0.208 0.000 0.890 21 L HN 0.184 nan 8.230 nan 0.000 0.432 22 K N 0.565 120.991 120.400 0.043 0.000 2.097 22 K HA -0.121 4.205 4.320 0.009 0.000 0.206 22 K C 1.952 178.477 176.600 -0.125 0.000 1.049 22 K CA 1.585 57.850 56.287 -0.036 0.000 0.933 22 K CB -0.399 31.962 32.500 -0.233 0.000 0.717 22 K HN 0.255 nan 8.250 nan 0.000 0.442 23 A N 0.633 123.375 122.820 -0.130 0.000 1.845 23 A HA -0.029 4.297 4.320 0.009 0.000 0.215 23 A C 2.429 179.938 177.584 -0.125 0.000 1.195 23 A CA 2.244 54.202 52.037 -0.133 0.000 0.616 23 A CB -1.307 17.623 19.000 -0.118 0.000 0.832 23 A HN 0.402 nan 8.150 nan 0.000 0.443 24 A N -0.750 121.937 122.820 -0.222 0.000 1.908 24 A HA -0.143 4.182 4.320 0.009 0.000 0.218 24 A C 2.491 179.974 177.584 -0.169 0.000 1.181 24 A CA 2.370 54.226 52.037 -0.302 0.000 0.627 24 A CB -1.081 17.336 19.000 -0.971 0.000 0.818 24 A HN 0.654 nan 8.150 nan 0.000 0.445 25 S N -0.981 114.652 115.700 -0.112 0.000 2.365 25 S HA -0.184 4.292 4.470 0.009 0.000 0.225 25 S C 2.081 176.747 174.600 0.110 0.000 1.039 25 S CA 2.453 60.734 58.200 0.134 0.000 1.033 25 S CB -0.670 62.636 63.200 0.177 0.000 0.887 25 S HN 0.629 nan 8.310 nan 0.000 0.447 26 T N 2.884 117.454 114.554 0.027 0.000 2.701 26 T HA 0.038 4.394 4.350 0.009 0.000 0.263 26 T C 1.798 176.529 174.700 0.052 0.000 1.040 26 T CA 1.473 63.577 62.100 0.006 0.000 1.147 26 T CB -0.580 68.245 68.868 -0.072 0.000 0.865 26 T HN 0.331 nan 8.240 nan 0.000 0.426 27 L N 0.252 121.519 121.223 0.075 0.000 2.103 27 L HA -0.261 4.085 4.340 0.009 0.000 0.215 27 L C 2.576 179.600 176.870 0.257 0.000 1.080 27 L CA 1.718 56.643 54.840 0.142 0.000 0.764 27 L CB -0.630 41.536 42.059 0.178 0.000 0.890 27 L HN 0.510 nan 8.230 nan 0.000 0.435 28 H N -0.477 118.679 119.070 0.143 0.000 2.317 28 H HA -0.182 4.380 4.556 0.009 0.000 0.304 28 H C 2.330 177.676 175.328 0.031 0.000 1.067 28 H CA 1.466 57.552 56.048 0.063 0.000 1.352 28 H CB 0.229 29.931 29.762 -0.100 0.000 1.398 28 H HN 0.341 nan 8.280 nan 0.000 0.510 29 Q N 0.412 120.217 119.800 0.008 0.000 2.197 29 Q HA -0.241 4.105 4.340 0.009 0.000 0.211 29 Q C 1.447 177.398 176.000 -0.082 0.000 0.993 29 Q CA 2.458 58.222 55.803 -0.065 0.000 0.883 29 Q CB 0.076 28.815 28.738 0.001 0.000 0.916 29 Q HN 0.542 nan 8.270 nan 0.000 0.418 30 N N -1.626 117.052 118.700 -0.037 0.000 2.197 30 N HA 0.070 4.815 4.740 0.009 0.000 0.184 30 N C 0.979 176.461 175.510 -0.046 0.000 1.030 30 N CA 1.408 54.438 53.050 -0.032 0.000 0.851 30 N CB 0.147 38.627 38.487 -0.011 0.000 1.003 30 N HN 0.362 nan 8.380 nan 0.000 0.430 31 G N -1.470 107.319 108.800 -0.017 0.000 2.834 31 G HA2 -0.047 3.919 3.960 0.009 0.000 0.217 31 G HA3 -0.047 3.919 3.960 0.009 0.000 0.217 31 G C -0.587 174.354 174.900 0.069 0.000 0.974 31 G CA -0.582 44.511 45.100 -0.011 0.000 0.826 31 G HN 0.006 nan 8.290 nan 0.000 0.584 32 I N 1.849 122.494 120.570 0.124 0.000 2.556 32 I HA 0.302 4.477 4.170 0.009 0.000 0.284 32 I C 0.719 177.018 176.117 0.303 0.000 1.114 32 I CA 0.321 61.701 61.300 0.133 0.000 1.418 32 I CB 0.436 38.484 38.000 0.081 0.000 1.394 32 I HN 0.272 nan 8.210 nan 0.000 0.552 33 Q N 3.600 123.519 119.800 0.198 0.000 2.385 33 Q HA 0.326 4.671 4.340 0.009 0.000 0.262 33 Q C -0.520 175.477 176.000 -0.004 0.000 1.050 33 Q CA -0.823 55.151 55.803 0.286 0.000 0.903 33 Q CB 1.316 30.186 28.738 0.220 0.000 1.325 33 Q HN 0.494 nan 8.270 nan 0.000 0.485 34 D N -0.377 119.979 120.400 -0.073 0.000 2.723 34 D HA -0.159 4.487 4.640 0.009 0.000 0.236 34 D C -0.895 175.087 176.300 -0.530 0.000 1.138 34 D CA 0.472 54.323 54.000 -0.247 0.000 0.676 34 D CB -1.478 39.259 40.800 -0.105 0.000 1.069 34 D HN 0.370 nan 8.370 nan 0.000 0.430 35 C N -0.261 118.337 119.300 -1.172 0.000 2.451 35 C HA 0.877 5.343 4.460 0.009 0.000 0.391 35 C C 0.376 174.730 174.990 -1.059 0.000 1.286 35 C CA -0.669 57.649 59.018 -1.167 0.000 1.935 35 C CB 1.517 28.347 27.740 -1.516 0.000 2.188 35 C HN 0.463 nan 8.230 nan 0.000 0.523 36 L N 0.093 120.930 121.223 -0.643 0.000 2.556 36 L HA 0.618 4.963 4.340 0.009 0.000 0.257 36 L C -1.325 175.410 176.870 -0.225 0.000 0.955 36 L CA -0.051 54.554 54.840 -0.391 0.000 0.850 36 L CB 2.015 43.803 42.059 -0.452 0.000 1.398 36 L HN 0.448 nan 8.230 nan 0.000 0.412 37 V N 5.101 124.967 119.914 -0.080 0.000 2.325 37 V HA 0.449 4.574 4.120 0.009 0.000 0.280 37 V C -0.413 175.664 176.094 -0.028 0.000 1.016 37 V CA -0.417 61.858 62.300 -0.042 0.000 0.818 37 V CB 1.345 33.194 31.823 0.043 0.000 1.019 37 V HN 0.496 nan 8.190 nan 0.000 0.434 38 L N 4.491 125.676 121.223 -0.065 0.000 2.257 38 L HA 0.662 5.008 4.340 0.009 0.000 0.290 38 L C -0.094 176.768 176.870 -0.014 0.000 1.044 38 L CA -0.240 54.576 54.840 -0.041 0.000 0.810 38 L CB 1.324 43.346 42.059 -0.061 0.000 1.193 38 L HN 0.612 nan 8.230 nan 0.000 0.425 39 E N 2.485 122.680 120.200 -0.009 0.000 2.224 39 E HA 0.500 4.855 4.350 0.009 0.000 0.265 39 E C 0.104 176.657 176.600 -0.079 0.000 0.878 39 E CA -0.391 55.993 56.400 -0.027 0.000 0.759 39 E CB 2.068 31.765 29.700 -0.006 0.000 1.164 39 E HN 0.533 nan 8.360 nan 0.000 0.414 40 A N 5.028 127.749 122.820 -0.164 0.000 2.015 40 A HA 0.026 4.352 4.320 0.009 0.000 0.219 40 A C 0.979 178.325 177.584 -0.397 0.000 1.163 40 A CA 0.783 52.632 52.037 -0.314 0.000 0.646 40 A CB -0.236 18.431 19.000 -0.556 0.000 0.806 40 A HN 0.607 nan 8.150 nan 0.000 0.448 41 R N 0.100 120.383 120.500 -0.361 0.000 2.652 41 R HA 0.271 4.617 4.340 0.009 0.000 0.271 41 R C -0.102 176.130 176.300 -0.113 0.000 1.129 41 R CA 0.240 56.196 56.100 -0.241 0.000 1.200 41 R CB 0.101 30.313 30.300 -0.146 0.000 1.146 41 R HN 0.416 nan 8.270 nan 0.000 0.581 42 D N -0.123 120.238 120.400 -0.066 0.000 2.460 42 D HA 0.040 4.686 4.640 0.009 0.000 0.229 42 D C -0.242 176.049 176.300 -0.014 0.000 1.170 42 D CA -0.336 53.645 54.000 -0.033 0.000 0.827 42 D CB -0.008 40.778 40.800 -0.023 0.000 0.973 42 D HN 0.471 nan 8.370 nan 0.000 0.496 43 R N -1.388 119.105 120.500 -0.011 0.000 2.692 43 R HA 0.571 4.917 4.340 0.009 0.000 0.269 43 R C -0.933 175.383 176.300 0.026 0.000 1.030 43 R CA -1.082 55.025 56.100 0.012 0.000 0.882 43 R CB 0.984 31.294 30.300 0.016 0.000 1.250 43 R HN -0.074 nan 8.270 nan 0.000 0.465 44 V N -1.297 118.644 119.914 0.046 0.000 3.336 44 V HA 0.866 4.992 4.120 0.009 0.000 0.314 44 V C 0.923 177.062 176.094 0.075 0.000 1.088 44 V CA 0.486 62.827 62.300 0.069 0.000 1.033 44 V CB 0.837 32.717 31.823 0.096 0.000 1.181 44 V HN 1.264 nan 8.190 nan 0.000 0.449 45 G N -1.026 107.824 108.800 0.084 0.000 2.238 45 G HA2 0.087 4.052 3.960 0.009 0.000 0.217 45 G HA3 0.087 4.052 3.960 0.009 0.000 0.217 45 G C 1.660 176.603 174.900 0.072 0.000 0.996 45 G CA 0.609 45.756 45.100 0.079 0.000 0.632 45 G HN 2.671 nan 8.290 nan 0.000 0.503 46 G N 0.416 109.269 108.800 0.089 0.000 2.602 46 G HA2 -0.373 3.593 3.960 0.009 0.000 0.317 46 G HA3 -0.373 3.593 3.960 0.009 0.000 0.317 46 G C 0.836 175.799 174.900 0.105 0.000 1.327 46 G CA 1.297 46.457 45.100 0.100 0.000 0.971 46 G HN 1.160 nan 8.290 nan 0.000 0.540 47 R N -0.344 120.126 120.500 -0.049 0.000 2.421 47 R HA 0.085 4.430 4.340 0.009 0.000 0.208 47 R C 0.506 176.616 176.300 -0.316 0.000 1.103 47 R CA 0.313 56.178 56.100 -0.392 0.000 1.065 47 R CB -0.469 29.514 30.300 -0.528 0.000 0.839 47 R HN 0.324 nan 8.270 nan 0.000 0.480 48 L N 0.989 122.151 121.223 -0.102 0.000 2.280 48 L HA 0.345 4.691 4.340 0.009 0.000 0.287 48 L C -0.435 176.479 176.870 0.072 0.000 1.023 48 L CA -0.354 54.418 54.840 -0.113 0.000 0.819 48 L CB 1.483 43.430 42.059 -0.186 0.000 1.212 48 L HN 0.053 nan 8.230 nan 0.000 0.420 49 Q N 2.419 122.308 119.800 0.148 0.000 2.281 49 Q HA 0.344 4.690 4.340 0.009 0.000 0.263 49 Q C -1.529 174.548 176.000 0.129 0.000 0.989 49 Q CA -0.527 55.377 55.803 0.168 0.000 0.852 49 Q CB 2.401 31.285 28.738 0.244 0.000 1.337 49 Q HN 0.582 nan 8.270 nan 0.000 0.418 50 T N 3.011 117.615 114.554 0.083 0.000 2.744 50 T HA 0.495 4.851 4.350 0.009 0.000 0.291 50 T C 0.209 174.942 174.700 0.056 0.000 0.957 50 T CA -0.513 61.625 62.100 0.063 0.000 1.002 50 T CB 0.806 69.692 68.868 0.030 0.000 0.919 50 T HN 0.455 nan 8.240 nan 0.000 0.468 51 V N 1.139 121.100 119.914 0.079 0.000 2.975 51 V HA 0.870 4.996 4.120 0.009 0.000 0.318 51 V C -0.048 176.102 176.094 0.094 0.000 1.077 51 V CA -0.808 61.531 62.300 0.066 0.000 1.000 51 V CB 1.702 33.555 31.823 0.051 0.000 1.066 51 V HN 0.810 nan 8.190 nan 0.000 0.452 52 T N 1.371 115.967 114.554 0.070 0.000 2.887 52 T HA 0.841 5.197 4.350 0.009 0.000 0.288 52 T C 0.295 175.059 174.700 0.106 0.000 1.021 52 T CA 0.242 62.385 62.100 0.071 0.000 1.000 52 T CB 1.589 70.467 68.868 0.018 0.000 1.034 52 T HN 1.315 nan 8.240 nan 0.000 0.467 53 G N 0.215 109.110 108.800 0.158 0.000 3.310 53 G HA2 0.435 4.401 3.960 0.009 0.000 0.174 53 G HA3 0.435 4.401 3.960 0.009 0.000 0.174 53 G C -1.099 173.904 174.900 0.172 0.000 1.097 53 G CA -0.600 44.603 45.100 0.171 0.000 0.795 53 G HN 0.576 nan 8.290 nan 0.000 0.670 54 Y N 2.128 122.467 120.300 0.065 0.000 2.810 54 Y HA 0.100 4.656 4.550 0.009 0.000 0.332 54 Y C 1.507 177.429 175.900 0.036 0.000 1.243 54 Y CA 1.453 59.575 58.100 0.037 0.000 1.537 54 Y CB 0.068 38.546 38.460 0.031 0.000 1.265 54 Y HN 0.669 nan 8.280 nan 0.000 0.572 55 Q N 3.454 122.971 119.800 -0.471 0.000 2.436 55 Q HA -0.299 4.046 4.340 0.009 0.000 0.264 55 Q C 1.081 176.985 176.000 -0.160 0.000 1.093 55 Q CA 0.915 56.486 55.803 -0.387 0.000 0.994 55 Q CB -1.986 26.451 28.738 -0.501 0.000 1.434 55 Q HN 1.317 nan 8.270 nan 0.000 0.520 56 G N -0.139 108.608 108.800 -0.088 0.000 2.148 56 G HA2 -0.363 3.603 3.960 0.009 0.000 0.254 56 G HA3 -0.363 3.603 3.960 0.009 0.000 0.254 56 G C 0.087 174.951 174.900 -0.061 0.000 0.981 56 G CA 0.344 45.410 45.100 -0.057 0.000 0.670 56 G HN 0.379 nan 8.290 nan 0.000 0.528 57 R N 0.306 120.780 120.500 -0.043 0.000 2.590 57 R HA 0.467 4.813 4.340 0.009 0.000 0.274 57 R C 0.425 176.539 176.300 -0.311 0.000 1.061 57 R CA 0.329 56.337 56.100 -0.154 0.000 1.081 57 R CB 0.549 30.812 30.300 -0.061 0.000 0.984 57 R HN 0.298 nan 8.270 nan 0.000 0.448 58 K N 2.187 122.287 120.400 -0.499 0.000 2.208 58 K HA 0.425 4.751 4.320 0.009 0.000 0.247 58 K C -1.270 174.863 176.600 -0.779 0.000 0.953 58 K CA -0.694 55.330 56.287 -0.439 0.000 0.837 58 K CB 1.649 34.033 32.500 -0.194 0.000 1.131 58 K HN 0.396 nan 8.250 nan 0.000 0.431 59 Y N 0.002 120.313 120.300 0.018 0.000 2.441 59 Y HA 0.131 4.687 4.550 0.009 0.000 0.334 59 Y C -0.865 175.032 175.900 -0.005 0.000 1.061 59 Y CA -1.258 56.854 58.100 0.019 0.000 1.032 59 Y CB 1.460 39.938 38.460 0.030 0.000 1.266 59 Y HN 0.479 nan 8.280 nan 0.000 0.441 60 D N 3.526 123.976 120.400 0.082 0.000 2.383 60 D HA 0.048 4.694 4.640 0.009 0.000 0.245 60 D C 1.026 177.383 176.300 0.094 0.000 1.263 60 D CA 0.286 54.315 54.000 0.049 0.000 0.936 60 D CB 1.119 41.897 40.800 -0.036 0.000 1.053 60 D HN 0.596 nan 8.370 nan 0.000 0.507 61 I N 2.085 122.748 120.570 0.156 0.000 2.700 61 I HA -0.070 4.106 4.170 0.009 0.000 0.261 61 I C 1.488 177.827 176.117 0.370 0.000 1.219 61 I CA 0.880 62.297 61.300 0.195 0.000 1.463 61 I CB 0.110 38.182 38.000 0.119 0.000 1.092 61 I HN 0.347 nan 8.210 nan 0.000 0.452 62 G N -0.659 108.337 108.800 0.327 0.000 3.387 62 G HA2 0.530 4.496 3.960 0.009 0.000 0.195 62 G HA3 0.530 4.496 3.960 0.009 0.000 0.195 62 G C -0.026 174.846 174.900 -0.048 0.000 1.853 62 G CA 0.127 45.321 45.100 0.155 0.000 0.879 62 G HN 0.424 nan 8.290 nan 0.000 0.651 63 A N -0.732 121.966 122.820 -0.203 0.000 2.425 63 A HA 0.549 4.875 4.320 0.009 0.000 0.249 63 A C 0.789 178.316 177.584 -0.095 0.000 1.084 63 A CA 0.653 52.558 52.037 -0.219 0.000 0.781 63 A CB 0.756 19.447 19.000 -0.515 0.000 1.019 63 A HN 0.519 nan 8.150 nan 0.000 0.490 64 S N 0.416 116.042 115.700 -0.124 0.000 2.679 64 S HA 0.178 4.653 4.470 0.009 0.000 0.258 64 S C -0.276 173.893 174.600 -0.718 0.000 1.068 64 S CA -0.274 57.616 58.200 -0.517 0.000 1.115 64 S CB 0.217 62.869 63.200 -0.914 0.000 1.078 64 S HN 0.742 nan 8.310 nan 0.000 0.603 65 W N 2.232 123.483 121.300 -0.082 0.000 2.781 65 W HA 0.492 5.160 4.660 0.012 0.000 0.345 65 W C -0.547 175.733 176.519 -0.399 0.000 1.085 65 W CA -0.616 56.531 57.345 -0.330 0.000 1.198 65 W CB 0.481 29.675 29.460 -0.445 0.000 1.423 65 W HN 0.092 nan 8.180 nan 0.000 0.532 66 H N 2.298 121.290 119.070 -0.131 0.000 2.556 66 H HA 0.248 4.810 4.556 0.009 0.000 0.310 66 H C 0.243 175.362 175.328 -0.348 0.000 1.057 66 H CA 0.035 55.968 56.048 -0.192 0.000 1.264 66 H CB 0.768 30.313 29.762 -0.361 0.000 1.404 66 H HN 0.219 nan 8.280 nan 0.000 0.462 67 H N 1.897 121.066 119.070 0.165 0.000 2.508 67 H HA 0.033 4.594 4.556 0.008 0.000 0.344 67 H C 0.146 175.477 175.328 0.004 0.000 1.192 67 H CA -0.327 55.802 56.048 0.134 0.000 1.290 67 H CB 1.115 31.055 29.762 0.297 0.000 1.571 67 H HN 0.650 nan 8.280 nan 0.000 0.555 68 D N 0.871 121.374 120.400 0.172 0.000 2.740 68 D HA -0.158 4.488 4.640 0.009 0.000 0.231 68 D C 1.159 177.383 176.300 -0.127 0.000 1.194 68 D CA 1.056 55.089 54.000 0.055 0.000 0.673 68 D CB -1.705 39.156 40.800 0.101 0.000 0.995 68 D HN 0.774 nan 8.370 nan 0.000 0.411 69 T N -3.135 111.271 114.554 -0.247 0.000 3.077 69 T HA -0.065 4.290 4.350 0.009 0.000 0.269 69 T C 2.000 176.650 174.700 -0.082 0.000 1.146 69 T CA 0.308 62.125 62.100 -0.472 0.000 1.091 69 T CB 0.008 68.176 68.868 -1.166 0.000 0.892 69 T HN 0.442 nan 8.240 nan 0.000 0.533 70 L N 1.369 122.585 121.223 -0.012 0.000 2.291 70 L HA 0.052 4.397 4.340 0.009 0.000 0.214 70 L C 2.796 179.697 176.870 0.051 0.000 1.120 70 L CA 1.492 56.367 54.840 0.058 0.000 0.799 70 L CB -0.392 41.699 42.059 0.053 0.000 0.925 70 L HN 0.573 nan 8.230 nan 0.000 0.446 71 T N -6.310 108.244 114.554 0.000 0.000 2.980 71 T HA 0.045 4.401 4.350 0.009 0.000 0.252 71 T C 0.944 175.575 174.700 -0.115 0.000 0.962 71 T CA -0.401 61.690 62.100 -0.015 0.000 0.932 71 T CB -0.253 68.625 68.868 0.016 0.000 1.188 71 T HN -0.017 nan 8.240 nan 0.000 0.500 72 N N 4.582 123.106 118.700 -0.292 0.000 2.355 72 N HA 0.017 4.762 4.740 0.009 0.000 0.282 72 N C -1.209 174.149 175.510 -0.253 0.000 1.374 72 N CA -1.113 51.573 53.050 -0.606 0.000 0.929 72 N CB 1.150 39.269 38.487 -0.614 0.000 1.278 72 N HN 0.212 nan 8.380 nan 0.000 0.491 73 P HA -0.186 nan 4.420 nan 0.000 0.218 73 P C 1.584 178.686 177.300 -0.330 0.000 1.148 73 P CA 0.568 63.634 63.100 -0.055 0.000 0.822 73 P CB 0.390 32.235 31.700 0.242 0.000 0.784 74 L N -0.768 120.105 121.223 -0.583 0.000 2.056 74 L HA -0.071 4.275 4.340 0.009 0.000 0.207 74 L C 2.492 179.044 176.870 -0.530 0.000 1.078 74 L CA 1.581 55.881 54.840 -0.900 0.000 0.749 74 L CB -1.737 39.832 42.059 -0.816 0.000 0.901 74 L HN -0.179 nan 8.230 nan 0.000 0.433 75 F N -0.148 119.453 119.950 -0.581 0.000 2.102 75 F HA -0.216 4.317 4.527 0.010 0.000 0.298 75 F C 2.019 177.541 175.800 -0.463 0.000 1.105 75 F CA 1.842 59.405 58.000 -0.729 0.000 1.239 75 F CB -0.507 38.084 39.000 -0.682 0.000 0.991 75 F HN 0.067 nan 8.300 nan 0.000 0.474 76 L N 0.208 121.130 121.223 -0.502 0.000 2.079 76 L HA -0.222 4.124 4.340 0.009 0.000 0.210 76 L C 2.563 179.224 176.870 -0.349 0.000 1.081 76 L CA 1.970 56.544 54.840 -0.442 0.000 0.752 76 L CB -0.961 41.004 42.059 -0.158 0.000 0.896 76 L HN 0.300 nan 8.230 nan 0.000 0.433 77 E N 0.189 120.216 120.200 -0.288 0.000 2.047 77 E HA -0.219 4.136 4.350 0.009 0.000 0.191 77 E C 2.054 178.545 176.600 -0.182 0.000 0.987 77 E CA 1.004 57.297 56.400 -0.178 0.000 0.799 77 E CB 0.138 29.750 29.700 -0.146 0.000 0.752 77 E HN 0.401 nan 8.360 nan 0.000 0.449 78 E N 0.442 120.485 120.200 -0.261 0.000 2.023 78 E HA -0.241 4.115 4.350 0.009 0.000 0.196 78 E C 2.102 178.668 176.600 -0.056 0.000 1.003 78 E CA 1.155 57.470 56.400 -0.141 0.000 0.809 78 E CB -0.400 29.193 29.700 -0.179 0.000 0.755 78 E HN 0.379 nan 8.360 nan 0.000 0.449 79 A N 1.347 124.047 122.820 -0.201 0.000 1.917 79 A HA -0.303 4.023 4.320 0.009 0.000 0.219 79 A C 2.189 179.725 177.584 -0.080 0.000 1.182 79 A CA 2.246 54.233 52.037 -0.083 0.000 0.633 79 A CB -0.650 18.083 19.000 -0.446 0.000 0.819 79 A HN 0.198 nan 8.150 nan 0.000 0.448 80 Q N -0.044 119.684 119.800 -0.120 0.000 2.061 80 Q HA -0.117 4.228 4.340 0.009 0.000 0.204 80 Q C 1.882 177.852 176.000 -0.050 0.000 0.984 80 Q CA 1.909 57.670 55.803 -0.070 0.000 0.846 80 Q CB -0.515 28.185 28.738 -0.063 0.000 0.902 80 Q HN 0.668 nan 8.270 nan 0.000 0.421 81 L N -0.368 120.825 121.223 -0.051 0.000 2.012 81 L HA -0.213 4.132 4.340 0.009 0.000 0.210 81 L C 2.435 179.273 176.870 -0.052 0.000 1.073 81 L CA 1.542 56.358 54.840 -0.041 0.000 0.748 81 L CB -0.639 41.399 42.059 -0.035 0.000 0.891 81 L HN 0.205 nan 8.230 nan 0.000 0.431 82 S N 0.113 115.770 115.700 -0.072 0.000 2.383 82 S HA -0.208 4.267 4.470 0.009 0.000 0.229 82 S C 1.828 176.384 174.600 -0.073 0.000 1.030 82 S CA 1.407 59.543 58.200 -0.108 0.000 1.002 82 S CB -0.409 62.670 63.200 -0.201 0.000 0.829 82 S HN 0.264 nan 8.310 nan 0.000 0.467 83 L N 2.360 123.553 121.223 -0.049 0.000 2.141 83 L HA -0.003 4.343 4.340 0.009 0.000 0.209 83 L C 1.438 178.290 176.870 -0.030 0.000 1.094 83 L CA 1.599 56.420 54.840 -0.031 0.000 0.763 83 L CB -0.656 41.390 42.059 -0.021 0.000 0.908 83 L HN 0.141 nan 8.230 nan 0.000 0.437 84 N N -0.031 118.649 118.700 -0.033 0.000 2.333 84 N HA -0.047 4.698 4.740 0.009 0.000 0.178 84 N C 0.390 175.883 175.510 -0.029 0.000 1.018 84 N CA 1.226 54.260 53.050 -0.027 0.000 0.882 84 N CB -0.103 38.370 38.487 -0.023 0.000 0.984 84 N HN 0.614 nan 8.380 nan 0.000 0.434 85 D N -1.988 118.389 120.400 -0.038 0.000 2.673 85 D HA 0.213 4.858 4.640 0.009 0.000 0.278 85 D C 0.879 177.151 176.300 -0.046 0.000 1.393 85 D CA -0.378 53.600 54.000 -0.038 0.000 0.805 85 D CB -0.464 40.315 40.800 -0.035 0.000 1.110 85 D HN 0.078 nan 8.370 nan 0.000 0.476 86 G N 1.308 110.077 108.800 -0.052 0.000 2.280 86 G HA2 -0.362 3.604 3.960 0.009 0.000 0.282 86 G HA3 -0.362 3.604 3.960 0.009 0.000 0.282 86 G C 0.160 175.016 174.900 -0.074 0.000 1.000 86 G CA 0.012 45.077 45.100 -0.058 0.000 0.751 86 G HN 0.330 nan 8.290 nan 0.000 0.515 87 R N 0.858 121.308 120.500 -0.084 0.000 2.248 87 R HA 0.249 4.594 4.340 0.009 0.000 0.337 87 R C 0.251 176.462 176.300 -0.149 0.000 1.085 87 R CA -0.102 55.942 56.100 -0.093 0.000 0.934 87 R CB 0.221 30.476 30.300 -0.075 0.000 1.034 87 R HN 0.145 nan 8.270 nan 0.000 0.465 88 T N 4.692 119.158 114.554 -0.147 0.000 2.759 88 T HA 0.047 4.403 4.350 0.009 0.000 0.273 88 T C 1.295 175.862 174.700 -0.222 0.000 0.938 88 T CA 0.449 62.423 62.100 -0.210 0.000 1.197 88 T CB 0.039 68.831 68.868 -0.125 0.000 0.887 88 T HN 0.289 nan 8.240 nan 0.000 0.540 89 R N 2.487 122.763 120.500 -0.373 0.000 2.468 89 R HA 0.316 4.662 4.340 0.009 0.000 0.280 89 R C -0.490 175.789 176.300 -0.035 0.000 0.963 89 R CA -0.093 55.893 56.100 -0.191 0.000 1.083 89 R CB 0.170 30.421 30.300 -0.082 0.000 1.200 89 R HN 0.690 nan 8.270 nan 0.000 0.541 90 F N -4.642 115.330 119.950 0.037 0.000 2.919 90 F HA 0.321 4.854 4.527 0.010 0.000 0.330 90 F C -1.935 173.940 175.800 0.125 0.000 1.136 90 F CA -1.578 56.461 58.000 0.066 0.000 0.901 90 F CB 0.678 39.744 39.000 0.110 0.000 1.321 90 F HN -0.318 nan 8.300 nan 0.000 0.449 91 V N 2.082 122.274 119.914 0.465 0.000 2.668 91 V HA 0.662 4.787 4.120 0.009 0.000 0.304 91 V C -1.411 174.903 176.094 0.368 0.000 1.071 91 V CA -0.867 61.675 62.300 0.403 0.000 0.894 91 V CB 1.672 33.662 31.823 0.278 0.000 1.008 91 V HN 0.739 nan 8.190 nan 0.000 0.425 92 F N 5.971 126.112 119.950 0.319 0.000 2.504 92 F HA 0.369 4.901 4.527 0.009 0.000 0.369 92 F C 1.227 177.123 175.800 0.160 0.000 1.082 92 F CA 0.126 58.255 58.000 0.214 0.000 1.216 92 F CB 0.887 39.980 39.000 0.155 0.000 1.108 92 F HN 0.736 nan 8.300 nan 0.000 0.554 93 D N 0.285 120.839 120.400 0.257 0.000 2.620 93 D HA 0.020 4.665 4.640 0.009 0.000 0.260 93 D C -0.449 175.903 176.300 0.087 0.000 1.367 93 D CA -0.218 53.874 54.000 0.153 0.000 0.805 93 D CB -0.379 40.486 40.800 0.108 0.000 1.096 93 D HN 0.245 nan 8.370 nan 0.000 0.488 94 D N 1.239 121.705 120.400 0.109 0.000 2.425 94 D HA 0.203 4.848 4.640 0.009 0.000 0.247 94 D C -0.305 176.015 176.300 0.035 0.000 1.147 94 D CA 0.678 54.717 54.000 0.064 0.000 0.879 94 D CB 1.526 42.394 40.800 0.113 0.000 1.179 94 D HN 0.176 nan 8.370 nan 0.000 0.456 95 D N 0.672 121.047 120.400 -0.041 0.000 2.614 95 D HA 0.204 4.850 4.640 0.009 0.000 0.264 95 D C -0.707 175.580 176.300 -0.022 0.000 1.092 95 D CA -0.584 53.378 54.000 -0.065 0.000 1.071 95 D CB 1.327 42.034 40.800 -0.155 0.000 1.443 95 D HN 0.101 nan 8.370 nan 0.000 0.528 96 N N 1.052 119.745 118.700 -0.012 0.000 2.415 96 N HA 0.152 4.898 4.740 0.009 0.000 0.246 96 N C -0.264 175.257 175.510 0.019 0.000 1.078 96 N CA -0.106 52.987 53.050 0.072 0.000 0.942 96 N CB -0.032 38.458 38.487 0.005 0.000 1.140 96 N HN 0.187 nan 8.380 nan 0.000 0.501 97 F N 1.444 121.299 119.950 -0.159 0.000 2.642 97 F HA 0.011 4.544 4.527 0.010 0.000 0.371 97 F C 1.348 176.894 175.800 -0.423 0.000 1.120 97 F CA 0.271 58.039 58.000 -0.387 0.000 1.331 97 F CB 0.293 38.844 39.000 -0.748 0.000 1.044 97 F HN 0.269 nan 8.300 nan 0.000 0.594 98 I N 4.022 124.410 120.570 -0.303 0.000 2.354 98 I HA 0.211 4.387 4.170 0.009 0.000 0.286 98 I C -0.929 175.061 176.117 -0.211 0.000 1.007 98 I CA -0.615 60.582 61.300 -0.172 0.000 1.167 98 I CB 0.705 38.628 38.000 -0.129 0.000 1.320 98 I HN 0.410 nan 8.210 nan 0.000 0.458 99 Y N 6.651 127.015 120.300 0.106 0.000 2.334 99 Y HA 0.595 5.150 4.550 0.008 0.000 0.328 99 Y C 0.148 176.086 175.900 0.064 0.000 1.130 99 Y CA -0.657 57.509 58.100 0.110 0.000 1.163 99 Y CB 1.386 39.912 38.460 0.110 0.000 1.207 99 Y HN 0.305 nan 8.280 nan 0.000 0.471 100 I N 2.504 123.219 120.570 0.243 0.000 2.500 100 I HA 0.178 4.354 4.170 0.009 0.000 0.286 100 I C -1.244 174.982 176.117 0.181 0.000 1.063 100 I CA -0.675 60.720 61.300 0.159 0.000 1.062 100 I CB 1.784 39.862 38.000 0.131 0.000 1.223 100 I HN 0.573 nan 8.210 nan 0.000 0.435 101 D N 4.407 124.824 120.400 0.028 0.000 2.210 101 D HA 0.077 4.722 4.640 0.009 0.000 0.249 101 D C 1.143 177.317 176.300 -0.209 0.000 1.078 101 D CA -0.140 53.819 54.000 -0.068 0.000 0.875 101 D CB 1.561 42.252 40.800 -0.181 0.000 1.175 101 D HN 0.624 nan 8.370 nan 0.000 0.440 102 E N 2.557 122.387 120.200 -0.617 0.000 2.097 102 E HA -0.274 4.082 4.350 0.009 0.000 0.196 102 E C 1.075 177.434 176.600 -0.402 0.000 1.000 102 E CA 1.251 57.125 56.400 -0.875 0.000 0.804 102 E CB 0.256 28.866 29.700 -1.817 0.000 0.740 102 E HN 0.700 nan 8.360 nan 0.000 0.454 103 E N -0.066 119.958 120.200 -0.294 0.000 2.011 103 E HA -0.156 4.200 4.350 0.009 0.000 0.191 103 E C 2.304 178.846 176.600 -0.097 0.000 0.979 103 E CA 0.524 56.833 56.400 -0.152 0.000 0.822 103 E CB -0.079 29.573 29.700 -0.080 0.000 0.782 103 E HN 0.016 nan 8.360 nan 0.000 0.459 104 R N -0.237 120.213 120.500 -0.084 0.000 2.096 104 R HA -0.111 4.234 4.340 0.009 0.000 0.240 104 R C 0.961 177.215 176.300 -0.077 0.000 1.139 104 R CA 1.914 57.965 56.100 -0.081 0.000 0.952 104 R CB -0.347 29.855 30.300 -0.163 0.000 0.854 104 R HN 0.426 nan 8.270 nan 0.000 0.436 105 G N -1.025 107.723 108.800 -0.086 0.000 2.443 105 G HA2 -0.239 3.727 3.960 0.009 0.000 0.209 105 G HA3 -0.239 3.727 3.960 0.009 0.000 0.209 105 G C -1.163 173.715 174.900 -0.036 0.000 1.176 105 G CA -0.146 44.928 45.100 -0.043 0.000 1.074 105 G HN 0.350 nan 8.290 nan 0.000 0.577 106 R N -0.059 120.436 120.500 -0.009 0.000 2.643 106 R HA 0.415 4.760 4.340 0.009 0.000 0.270 106 R C 1.032 177.328 176.300 -0.006 0.000 1.061 106 R CA 0.667 56.779 56.100 0.019 0.000 1.107 106 R CB 0.961 31.283 30.300 0.036 0.000 0.999 106 R HN 1.375 nan 8.270 nan 0.000 0.460 107 V N -2.199 117.733 119.914 0.029 0.000 3.355 107 V HA 0.101 4.226 4.120 0.009 0.000 0.330 107 V C -0.356 175.792 176.094 0.090 0.000 1.479 107 V CA -0.590 61.700 62.300 -0.017 0.000 1.150 107 V CB 0.257 31.968 31.823 -0.186 0.000 1.044 107 V HN 0.771 nan 8.190 nan 0.000 0.501 108 D N 0.079 120.599 120.400 0.200 0.000 2.255 108 D HA 0.137 4.783 4.640 0.009 0.000 0.249 108 D C 0.495 176.962 176.300 0.278 0.000 1.078 108 D CA -0.141 54.058 54.000 0.332 0.000 0.896 108 D CB 0.610 41.638 40.800 0.379 0.000 1.194 108 D HN 0.406 nan 8.370 nan 0.000 0.429 109 H N 0.310 119.469 119.070 0.148 0.000 2.604 109 H HA -0.196 4.365 4.556 0.008 0.000 0.321 109 H C -0.995 174.376 175.328 0.073 0.000 1.132 109 H CA 0.673 56.782 56.048 0.102 0.000 1.129 109 H CB -0.595 29.224 29.762 0.094 0.000 1.526 109 H HN 0.546 nan 8.280 nan 0.000 0.415 110 D N 1.377 121.785 120.400 0.013 0.000 2.232 110 D HA 0.064 4.709 4.640 0.009 0.000 0.242 110 D C 1.368 177.639 176.300 -0.049 0.000 1.093 110 D CA -0.142 53.856 54.000 -0.003 0.000 0.845 110 D CB 0.848 41.662 40.800 0.024 0.000 1.124 110 D HN 0.616 nan 8.370 nan 0.000 0.467 111 K N 2.822 123.194 120.400 -0.046 0.000 2.152 111 K HA -0.193 4.132 4.320 0.009 0.000 0.206 111 K C 1.411 178.002 176.600 -0.014 0.000 1.048 111 K CA 1.105 57.366 56.287 -0.043 0.000 0.933 111 K CB 0.319 32.807 32.500 -0.021 0.000 0.721 111 K HN 0.425 nan 8.250 nan 0.000 0.447 112 E N 1.088 121.292 120.200 0.006 0.000 2.132 112 E HA 0.026 4.382 4.350 0.009 0.000 0.193 112 E C 2.164 178.787 176.600 0.037 0.000 0.951 112 E CA 0.018 56.433 56.400 0.024 0.000 0.843 112 E CB 0.150 29.870 29.700 0.033 0.000 0.807 112 E HN 0.253 nan 8.360 nan 0.000 0.467 113 L N 0.853 122.102 121.223 0.044 0.000 2.017 113 L HA -0.099 4.246 4.340 0.009 0.000 0.208 113 L C 1.096 178.000 176.870 0.056 0.000 1.073 113 L CA 0.752 55.632 54.840 0.067 0.000 0.745 113 L CB -0.494 41.605 42.059 0.067 0.000 0.894 113 L HN 0.270 nan 8.230 nan 0.000 0.432 114 L N -0.152 121.088 121.223 0.028 0.000 3.833 114 L HA -0.277 4.068 4.340 0.009 0.000 0.447 114 L C 1.304 178.201 176.870 0.044 0.000 1.213 114 L CA -0.225 54.628 54.840 0.021 0.000 0.801 114 L CB -1.743 40.328 42.059 0.020 0.000 1.676 114 L HN 0.325 nan 8.230 nan 0.000 0.883 115 L N -0.851 120.398 121.223 0.044 0.000 2.093 115 L HA -0.181 4.165 4.340 0.009 0.000 0.208 115 L C 2.351 179.238 176.870 0.029 0.000 1.085 115 L CA 1.629 56.491 54.840 0.037 0.000 0.755 115 L CB -0.191 41.865 42.059 -0.004 0.000 0.904 115 L HN 0.408 nan 8.230 nan 0.000 0.435 116 E N 0.716 120.939 120.200 0.039 0.000 2.085 116 E HA -0.210 4.146 4.350 0.009 0.000 0.194 116 E C 2.150 178.790 176.600 0.066 0.000 0.994 116 E CA 1.316 57.755 56.400 0.066 0.000 0.801 116 E CB -0.273 29.496 29.700 0.116 0.000 0.743 116 E HN 0.445 nan 8.360 nan 0.000 0.453 117 I N 0.319 120.923 120.570 0.058 0.000 2.252 117 I HA -0.222 3.954 4.170 0.009 0.000 0.245 117 I C 2.179 178.327 176.117 0.052 0.000 1.102 117 I CA 0.948 62.279 61.300 0.053 0.000 1.385 117 I CB -0.397 37.630 38.000 0.045 0.000 1.064 117 I HN 0.077 nan 8.210 nan 0.000 0.414 118 V N -1.073 118.876 119.914 0.059 0.000 2.453 118 V HA -0.238 3.887 4.120 0.009 0.000 0.247 118 V C 2.117 178.202 176.094 -0.015 0.000 1.048 118 V CA 2.070 64.407 62.300 0.062 0.000 1.049 118 V CB -0.970 30.917 31.823 0.107 0.000 0.672 118 V HN 0.346 nan 8.190 nan 0.000 0.457 119 D N 1.168 121.578 120.400 0.016 0.000 2.133 119 D HA -0.277 4.369 4.640 0.009 0.000 0.195 119 D C 2.131 178.440 176.300 0.015 0.000 0.997 119 D CA 1.899 55.918 54.000 0.032 0.000 0.840 119 D CB -0.397 40.472 40.800 0.115 0.000 0.947 119 D HN 0.482 nan 8.370 nan 0.000 0.452 120 N N 0.099 118.817 118.700 0.031 0.000 2.188 120 N HA -0.189 4.557 4.740 0.009 0.000 0.184 120 N C 1.719 177.215 175.510 -0.023 0.000 1.018 120 N CA 0.992 54.053 53.050 0.019 0.000 0.858 120 N CB -0.088 38.424 38.487 0.042 0.000 0.989 120 N HN 0.433 nan 8.380 nan 0.000 0.426 121 E N -0.032 120.161 120.200 -0.012 0.000 2.107 121 E HA -0.116 4.239 4.350 0.009 0.000 0.191 121 E C 2.017 178.604 176.600 -0.021 0.000 0.982 121 E CA 0.406 56.824 56.400 0.030 0.000 0.809 121 E CB 0.009 29.775 29.700 0.111 0.000 0.756 121 E HN 0.214 nan 8.360 nan 0.000 0.459 122 M N 0.755 120.188 119.600 -0.277 0.000 2.267 122 M HA -0.137 4.349 4.480 0.009 0.000 0.263 122 M C 2.007 178.164 176.300 -0.239 0.000 1.063 122 M CA 1.293 56.242 55.300 -0.585 0.000 1.090 122 M CB -0.360 31.839 32.600 -0.668 0.000 1.392 122 M HN 0.071 nan 8.290 nan 0.000 0.422 123 S N -0.089 115.428 115.700 -0.304 0.000 2.348 123 S HA -0.091 4.385 4.470 0.009 0.000 0.219 123 S C 1.731 176.149 174.600 -0.303 0.000 1.033 123 S CA 1.050 58.896 58.200 -0.589 0.000 0.974 123 S CB -0.185 62.754 63.200 -0.436 0.000 0.868 123 S HN 0.285 nan 8.310 nan 0.000 0.459 124 K N 1.513 121.841 120.400 -0.121 0.000 2.209 124 K HA -0.004 4.321 4.320 0.009 0.000 0.204 124 K C 1.589 178.187 176.600 -0.003 0.000 1.048 124 K CA 0.908 57.166 56.287 -0.048 0.000 0.940 124 K CB -0.652 31.852 32.500 0.008 0.000 0.729 124 K HN 0.326 nan 8.250 nan 0.000 0.451 125 F N 0.361 120.270 119.950 -0.068 0.000 2.113 125 F HA -0.057 4.474 4.527 0.007 0.000 0.297 125 F C 1.849 177.626 175.800 -0.038 0.000 1.103 125 F CA 1.535 59.544 58.000 0.014 0.000 1.248 125 F CB -0.775 38.328 39.000 0.172 0.000 0.999 125 F HN 0.054 nan 8.300 nan 0.000 0.475 126 A N 0.230 122.949 122.820 -0.169 0.000 1.858 126 A HA -0.268 4.058 4.320 0.009 0.000 0.216 126 A C 2.241 179.738 177.584 -0.146 0.000 1.190 126 A CA 1.815 53.756 52.037 -0.160 0.000 0.617 126 A CB -1.274 17.714 19.000 -0.020 0.000 0.827 126 A HN 0.592 nan 8.150 nan 0.000 0.443 127 E N -0.230 119.891 120.200 -0.131 0.000 2.171 127 E HA -0.188 4.167 4.350 0.009 0.000 0.197 127 E C 1.808 178.342 176.600 -0.110 0.000 0.997 127 E CA 1.190 57.530 56.400 -0.099 0.000 0.810 127 E CB -0.219 29.407 29.700 -0.124 0.000 0.738 127 E HN 0.641 nan 8.360 nan 0.000 0.467 128 L N 0.168 121.290 121.223 -0.168 0.000 2.179 128 L HA -0.062 4.283 4.340 0.009 0.000 0.208 128 L C 2.542 179.265 176.870 -0.245 0.000 1.096 128 L CA 1.031 55.785 54.840 -0.143 0.000 0.779 128 L CB -0.199 41.779 42.059 -0.135 0.000 0.922 128 L HN 0.210 nan 8.230 nan 0.000 0.443 129 E N 0.359 120.268 120.200 -0.484 0.000 2.150 129 E HA -0.116 4.239 4.350 0.009 0.000 0.193 129 E C -0.128 176.085 176.600 -0.645 0.000 0.985 129 E CA 0.757 56.745 56.400 -0.687 0.000 0.814 129 E CB 0.192 29.246 29.700 -1.077 0.000 0.752 129 E HN 0.312 nan 8.360 nan 0.000 0.466 130 F N 0.691 120.578 119.950 -0.105 0.000 2.382 130 F HA 0.445 4.977 4.527 0.007 0.000 0.361 130 F C 0.089 175.868 175.800 -0.035 0.000 1.109 130 F CA -0.915 57.046 58.000 -0.065 0.000 1.031 130 F CB 1.322 40.274 39.000 -0.081 0.000 1.234 130 F HN -0.004 nan 8.300 nan 0.000 0.445 131 H N 1.623 120.739 119.070 0.077 0.000 2.950 131 H HA 0.326 4.884 4.556 0.004 0.000 0.307 131 H C 0.039 175.389 175.328 0.037 0.000 1.403 131 H CA -0.588 55.482 56.048 0.036 0.000 1.145 131 H CB 1.726 31.488 29.762 0.000 0.000 1.844 131 H HN 0.506 nan 8.280 nan 0.000 0.515 132 Q N -0.157 119.814 119.800 0.286 0.000 4.136 132 Q HA -0.232 4.113 4.340 0.009 0.000 0.235 132 Q C 0.234 176.351 176.000 0.196 0.000 2.608 132 Q CA 2.156 58.016 55.803 0.094 0.000 0.346 132 Q CB -1.216 27.550 28.738 0.047 0.000 0.400 132 Q HN 0.909 nan 8.270 nan 0.000 0.535 133 H N -0.717 118.396 119.070 0.071 0.000 5.092 133 H HA 0.544 5.105 4.556 0.008 0.000 0.092 133 H C -0.240 175.124 175.328 0.060 0.000 1.289 133 H CA 0.500 56.582 56.048 0.056 0.000 0.630 133 H CB 0.459 30.240 29.762 0.031 0.000 1.504 133 H HN 0.285 nan 8.280 nan 0.000 0.118 134 L N -0.871 120.161 121.223 -0.318 0.000 2.485 134 L HA 0.403 4.749 4.340 0.009 0.000 0.245 134 L C 0.423 177.301 176.870 0.015 0.000 1.137 134 L CA 0.543 55.209 54.840 -0.291 0.000 0.954 134 L CB 1.247 42.916 42.059 -0.649 0.000 1.560 134 L HN 0.908 nan 8.230 nan 0.000 0.403 135 G N 0.206 109.013 108.800 0.012 0.000 2.176 135 G HA2 -0.234 3.731 3.960 0.009 0.000 0.253 135 G HA3 -0.234 3.731 3.960 0.009 0.000 0.253 135 G C 0.569 175.500 174.900 0.052 0.000 0.979 135 G CA 0.581 45.711 45.100 0.051 0.000 0.641 135 G HN 0.535 nan 8.290 nan 0.000 0.530 136 V N 0.208 120.161 119.914 0.065 0.000 2.515 136 V HA 0.160 4.286 4.120 0.009 0.000 0.250 136 V C 1.560 177.727 176.094 0.122 0.000 1.058 136 V CA 2.059 64.420 62.300 0.101 0.000 1.064 136 V CB -0.719 31.227 31.823 0.205 0.000 0.675 136 V HN 2.076 nan 8.190 nan 0.000 0.461 137 S N -0.280 115.490 115.700 0.116 0.000 3.152 137 S HA -0.176 4.299 4.470 0.009 0.000 0.857 137 S C -0.548 174.169 174.600 0.196 0.000 1.044 137 S CA 0.266 58.533 58.200 0.113 0.000 1.231 137 S CB -0.532 62.714 63.200 0.077 0.000 0.871 137 S HN 0.793 nan 8.310 nan 0.000 0.252 138 D N 1.919 122.407 120.400 0.146 0.000 2.487 138 D HA 0.885 5.530 4.640 0.009 0.000 0.262 138 D C 0.531 176.921 176.300 0.151 0.000 1.130 138 D CA 0.431 54.532 54.000 0.168 0.000 1.038 138 D CB 1.445 42.277 40.800 0.054 0.000 1.142 138 D HN 1.298 nan 8.370 nan 0.000 0.575 139 C N -1.098 118.299 119.300 0.163 0.000 3.272 139 C HA 0.779 5.245 4.460 0.009 0.000 0.363 139 C C -0.231 174.845 174.990 0.143 0.000 1.514 139 C CA -0.599 58.497 59.018 0.131 0.000 1.185 139 C CB 0.363 28.178 27.740 0.125 0.000 1.716 139 C HN 0.652 nan 8.230 nan 0.000 0.440 140 S N -0.051 115.725 115.700 0.127 0.000 2.614 140 S HA 0.418 4.894 4.470 0.009 0.000 0.265 140 S C 0.428 175.176 174.600 0.247 0.000 1.303 140 S CA 0.040 58.343 58.200 0.171 0.000 1.000 140 S CB 0.302 63.593 63.200 0.151 0.000 0.935 140 S HN 1.293 nan 8.310 nan 0.000 0.551 141 F N 1.318 121.379 119.950 0.185 0.000 2.134 141 F HA -0.065 4.467 4.527 0.007 0.000 0.299 141 F C 1.851 177.793 175.800 0.237 0.000 1.097 141 F CA 1.558 59.704 58.000 0.243 0.000 1.264 141 F CB -0.308 38.865 39.000 0.289 0.000 1.001 141 F HN 0.727 nan 8.300 nan 0.000 0.479 142 F N 1.731 121.591 119.950 -0.150 0.000 2.091 142 F HA -0.286 4.247 4.527 0.010 0.000 0.299 142 F C 2.427 177.970 175.800 -0.428 0.000 1.103 142 F CA 2.312 59.920 58.000 -0.654 0.000 1.228 142 F CB -1.086 37.240 39.000 -1.123 0.000 0.984 142 F HN 0.110 nan 8.300 nan 0.000 0.477 143 Q N 0.143 119.563 119.800 -0.634 0.000 2.224 143 Q HA -0.119 4.226 4.340 0.009 0.000 0.203 143 Q C 1.971 177.787 176.000 -0.306 0.000 0.970 143 Q CA 1.462 56.904 55.803 -0.602 0.000 0.865 143 Q CB -0.421 28.180 28.738 -0.229 0.000 0.922 143 Q HN 0.570 nan 8.270 nan 0.000 0.445 144 L N -1.057 120.086 121.223 -0.133 0.000 2.005 144 L HA -0.118 4.227 4.340 0.009 0.000 0.207 144 L C 2.039 178.934 176.870 0.042 0.000 1.072 144 L CA 1.394 56.276 54.840 0.070 0.000 0.744 144 L CB -0.716 41.482 42.059 0.232 0.000 0.895 144 L HN 0.108 nan 8.230 nan 0.000 0.433 145 V N -0.325 119.508 119.914 -0.136 0.000 2.278 145 V HA -0.402 3.724 4.120 0.009 0.000 0.251 145 V C 2.646 178.719 176.094 -0.035 0.000 1.062 145 V CA 2.093 64.348 62.300 -0.075 0.000 1.038 145 V CB -0.738 30.998 31.823 -0.144 0.000 0.646 145 V HN 0.426 nan 8.190 nan 0.000 0.447 146 M N -0.225 119.230 119.600 -0.242 0.000 2.065 146 M HA -0.200 4.285 4.480 0.009 0.000 0.259 146 M C 2.171 178.389 176.300 -0.137 0.000 1.069 146 M CA 1.875 57.044 55.300 -0.218 0.000 1.110 146 M CB -1.386 30.940 32.600 -0.456 0.000 1.328 146 M HN 0.352 nan 8.290 nan 0.000 0.405 147 K N -0.735 119.601 120.400 -0.106 0.000 2.032 147 K HA -0.242 4.084 4.320 0.009 0.000 0.209 147 K C 2.223 178.745 176.600 -0.131 0.000 1.048 147 K CA 1.628 57.887 56.287 -0.047 0.000 0.927 147 K CB -0.445 32.099 32.500 0.074 0.000 0.712 147 K HN 0.264 nan 8.250 nan 0.000 0.441 148 Y N 1.603 121.747 120.300 -0.260 0.000 2.081 148 Y HA -0.261 4.293 4.550 0.007 0.000 0.280 148 Y C 1.811 177.447 175.900 -0.440 0.000 1.163 148 Y CA 1.793 59.440 58.100 -0.756 0.000 1.135 148 Y CB -0.377 37.730 38.460 -0.588 0.000 0.970 148 Y HN 0.037 nan 8.280 nan 0.000 0.498 149 L N -0.277 120.816 121.223 -0.217 0.000 2.079 149 L HA -0.246 4.099 4.340 0.009 0.000 0.210 149 L C 2.601 179.287 176.870 -0.306 0.000 1.081 149 L CA 1.523 56.236 54.840 -0.213 0.000 0.752 149 L CB -0.559 41.505 42.059 0.009 0.000 0.896 149 L HN 0.399 nan 8.230 nan 0.000 0.433 150 L N -0.691 120.372 121.223 -0.266 0.000 2.156 150 L HA -0.213 4.133 4.340 0.009 0.000 0.208 150 L C 2.525 179.230 176.870 -0.275 0.000 1.095 150 L CA 1.108 55.805 54.840 -0.238 0.000 0.770 150 L CB -0.040 41.914 42.059 -0.175 0.000 0.914 150 L HN 0.331 nan 8.230 nan 0.000 0.439 151 Q N -0.747 118.852 119.800 -0.336 0.000 2.378 151 Q HA -0.075 4.271 4.340 0.009 0.000 0.205 151 Q C 1.174 176.951 176.000 -0.371 0.000 0.954 151 Q CA 0.640 56.261 55.803 -0.303 0.000 0.901 151 Q CB 0.390 28.973 28.738 -0.258 0.000 0.981 151 Q HN 0.305 nan 8.270 nan 0.000 0.483 152 R N -0.375 119.809 120.500 -0.528 0.000 2.476 152 R HA 0.104 4.450 4.340 0.009 0.000 0.276 152 R C 1.556 177.596 176.300 -0.434 0.000 0.941 152 R CA 0.083 55.909 56.100 -0.458 0.000 1.088 152 R CB 0.048 29.957 30.300 -0.652 0.000 1.216 152 R HN 0.315 nan 8.270 nan 0.000 0.533 153 R N 0.850 121.109 120.500 -0.401 0.000 2.153 153 R HA -0.218 4.127 4.340 0.009 0.000 0.252 153 R C 1.484 177.565 176.300 -0.365 0.000 1.158 153 R CA 1.677 57.588 56.100 -0.316 0.000 0.975 153 R CB -0.539 29.596 30.300 -0.276 0.000 0.871 153 R HN 0.199 nan 8.270 nan 0.000 0.450 154 Q N 0.077 119.500 119.800 -0.628 0.000 2.500 154 Q HA -0.044 4.302 4.340 0.009 0.000 0.213 154 Q C 0.109 175.718 176.000 -0.652 0.000 0.974 154 Q CA 0.855 56.212 55.803 -0.743 0.000 0.918 154 Q CB 0.165 28.279 28.738 -1.039 0.000 0.980 154 Q HN 0.585 nan 8.270 nan 0.000 0.505 155 F N -0.282 119.622 119.950 -0.076 0.000 2.815 155 F HA 0.339 4.875 4.527 0.014 0.000 0.323 155 F C -0.433 175.351 175.800 -0.026 0.000 1.151 155 F CA -0.542 57.430 58.000 -0.047 0.000 1.191 155 F CB 0.784 39.755 39.000 -0.048 0.000 1.069 155 F HN -0.167 nan 8.300 nan 0.000 0.514 156 L N 1.107 122.366 121.223 0.061 0.000 2.386 156 L HA 0.487 4.832 4.340 0.009 0.000 0.271 156 L C 0.427 177.318 176.870 0.034 0.000 0.993 156 L CA -0.924 53.953 54.840 0.061 0.000 0.819 156 L CB 2.303 44.385 42.059 0.038 0.000 1.294 156 L HN 0.114 nan 8.230 nan 0.000 0.414 157 T N -1.870 112.717 114.554 0.054 0.000 2.766 157 T HA 0.112 4.468 4.350 0.009 0.000 0.295 157 T C 0.912 175.629 174.700 0.028 0.000 1.024 157 T CA -0.426 61.697 62.100 0.039 0.000 1.018 157 T CB 0.852 69.754 68.868 0.055 0.000 1.002 157 T HN 0.508 nan 8.240 nan 0.000 0.532 158 N N 0.839 119.546 118.700 0.013 0.000 2.120 158 N HA -0.067 4.679 4.740 0.009 0.000 0.188 158 N C 1.413 176.924 175.510 0.001 0.000 1.024 158 N CA 1.288 54.336 53.050 -0.004 0.000 0.852 158 N CB -0.513 37.966 38.487 -0.014 0.000 1.003 158 N HN 0.642 nan 8.380 nan 0.000 0.424 159 D N 0.543 120.963 120.400 0.033 0.000 2.178 159 D HA -0.103 4.543 4.640 0.009 0.000 0.201 159 D C 1.827 178.192 176.300 0.108 0.000 0.980 159 D CA 0.735 54.769 54.000 0.057 0.000 0.842 159 D CB -0.159 40.762 40.800 0.202 0.000 0.948 159 D HN 0.430 nan 8.370 nan 0.000 0.472 160 Q N -0.018 119.852 119.800 0.118 0.000 2.046 160 Q HA -0.054 4.292 4.340 0.009 0.000 0.200 160 Q C 2.445 178.529 176.000 0.140 0.000 0.975 160 Q CA 0.726 56.615 55.803 0.144 0.000 0.836 160 Q CB 0.016 28.828 28.738 0.125 0.000 0.896 160 Q HN 0.341 nan 8.270 nan 0.000 0.428 161 I N 0.492 121.128 120.570 0.109 0.000 2.226 161 I HA -0.302 3.874 4.170 0.009 0.000 0.245 161 I C 2.685 178.948 176.117 0.243 0.000 1.100 161 I CA 1.162 62.556 61.300 0.158 0.000 1.374 161 I CB -0.287 37.751 38.000 0.064 0.000 1.057 161 I HN 0.176 nan 8.210 nan 0.000 0.413 162 R N 0.469 121.012 120.500 0.072 0.000 2.075 162 R HA -0.176 4.170 4.340 0.009 0.000 0.232 162 R C 2.158 178.332 176.300 -0.211 0.000 1.126 162 R CA 1.775 57.822 56.100 -0.088 0.000 0.963 162 R CB -0.229 29.791 30.300 -0.466 0.000 0.858 162 R HN 0.343 nan 8.270 nan 0.000 0.435 163 Y N -0.434 119.925 120.300 0.099 0.000 2.476 163 Y HA -0.031 4.524 4.550 0.008 0.000 0.283 163 Y C 1.973 177.900 175.900 0.044 0.000 1.109 163 Y CA -0.222 57.910 58.100 0.053 0.000 1.246 163 Y CB 0.075 38.560 38.460 0.042 0.000 1.068 163 Y HN 0.086 nan 8.280 nan 0.000 0.552 164 L N 2.386 123.731 121.223 0.204 0.000 1.990 164 L HA -0.125 4.220 4.340 0.009 0.000 0.213 164 L C -0.625 176.324 176.870 0.132 0.000 1.072 164 L CA 1.976 56.904 54.840 0.147 0.000 0.755 164 L CB -1.695 40.456 42.059 0.152 0.000 0.889 164 L HN -0.038 nan 8.230 nan 0.000 0.432 165 P HA -0.225 nan 4.420 nan 0.000 0.215 165 P C 1.256 178.571 177.300 0.025 0.000 1.157 165 P CA 1.587 64.790 63.100 0.173 0.000 0.874 165 P CB -0.180 31.647 31.700 0.211 0.000 0.790 166 Q N -0.081 119.718 119.800 -0.002 0.000 2.050 166 Q HA -0.122 4.224 4.340 0.009 0.000 0.202 166 Q C 2.501 178.513 176.000 0.019 0.000 0.980 166 Q CA 1.078 56.853 55.803 -0.047 0.000 0.840 166 Q CB -1.533 27.244 28.738 0.065 0.000 0.898 166 Q HN 0.322 nan 8.270 nan 0.000 0.424 167 L N 0.851 122.111 121.223 0.062 0.000 2.079 167 L HA -0.197 4.149 4.340 0.009 0.000 0.210 167 L C 2.545 179.524 176.870 0.181 0.000 1.081 167 L CA 1.962 56.820 54.840 0.030 0.000 0.752 167 L CB -0.312 41.649 42.059 -0.164 0.000 0.896 167 L HN 0.446 nan 8.230 nan 0.000 0.433 168 C N -0.906 118.472 119.300 0.130 0.000 2.432 168 C HA -0.026 4.439 4.460 0.009 0.000 0.280 168 C C 2.512 177.472 174.990 -0.050 0.000 1.353 168 C CA 0.128 59.198 59.018 0.087 0.000 1.766 168 C CB -1.535 26.335 27.740 0.216 0.000 1.924 168 C HN 0.475 nan 8.230 nan 0.000 0.509 169 R N 0.864 121.401 120.500 0.062 0.000 2.397 169 R HA -0.113 4.232 4.340 0.009 0.000 0.213 169 R C 1.731 178.026 176.300 -0.008 0.000 1.102 169 R CA 1.552 57.665 56.100 0.022 0.000 1.040 169 R CB -0.662 29.457 30.300 -0.300 0.000 0.844 169 R HN 0.952 nan 8.270 nan 0.000 0.478 170 Y N -1.390 118.963 120.300 0.087 0.000 2.569 170 Y HA -0.040 4.514 4.550 0.007 0.000 0.293 170 Y C 1.478 177.421 175.900 0.072 0.000 1.144 170 Y CA 0.447 58.612 58.100 0.107 0.000 1.321 170 Y CB -0.556 38.010 38.460 0.176 0.000 0.982 170 Y HN -0.046 nan 8.280 nan 0.000 0.558 171 L N 0.429 121.400 121.223 -0.420 0.000 2.362 171 L HA -0.101 4.245 4.340 0.009 0.000 0.219 171 L C 2.247 179.053 176.870 -0.107 0.000 1.134 171 L CA 1.105 55.739 54.840 -0.344 0.000 0.807 171 L CB -0.534 41.008 42.059 -0.862 0.000 0.927 171 L HN 0.313 nan 8.230 nan 0.000 0.447 172 E N 0.255 120.426 120.200 -0.048 0.000 2.118 172 E HA -0.202 4.154 4.350 0.009 0.000 0.195 172 E C 1.957 178.607 176.600 0.083 0.000 0.992 172 E CA 0.901 57.340 56.400 0.065 0.000 0.804 172 E CB 0.084 29.834 29.700 0.083 0.000 0.741 172 E HN 0.336 nan 8.360 nan 0.000 0.458 173 L N -1.080 120.176 121.223 0.055 0.000 2.478 173 L HA -0.084 4.261 4.340 0.009 0.000 0.223 173 L C 1.514 178.319 176.870 -0.108 0.000 1.140 173 L CA 1.021 55.853 54.840 -0.015 0.000 0.842 173 L CB -1.004 41.020 42.059 -0.058 0.000 0.953 173 L HN 0.312 nan 8.230 nan 0.000 0.452 174 W N -0.748 120.464 121.300 -0.146 0.000 2.576 174 W HA -0.037 4.632 4.660 0.014 0.000 0.270 174 W C 2.476 178.868 176.519 -0.211 0.000 1.255 174 W CA 0.688 57.892 57.345 -0.234 0.000 1.314 174 W CB 0.091 29.329 29.460 -0.370 0.000 1.101 174 W HN 0.206 nan 8.180 nan 0.000 0.595 175 H N -1.738 117.455 119.070 0.205 0.000 2.750 175 H HA 0.252 4.813 4.556 0.009 0.000 0.263 175 H C 1.940 177.287 175.328 0.032 0.000 0.964 175 H CA 0.951 57.093 56.048 0.157 0.000 1.205 175 H CB 0.385 30.212 29.762 0.108 0.000 1.454 175 H HN 0.078 nan 8.280 nan 0.000 0.503 176 G N 1.243 110.110 108.800 0.113 0.000 2.160 176 G HA2 -0.242 3.723 3.960 0.009 0.000 0.251 176 G HA3 -0.242 3.723 3.960 0.009 0.000 0.251 176 G C 0.016 174.934 174.900 0.029 0.000 1.008 176 G CA 0.593 45.685 45.100 -0.012 0.000 0.724 176 G HN 0.283 nan 8.290 nan 0.000 0.514 177 L N -1.134 120.193 121.223 0.173 0.000 2.350 177 L HA 0.655 5.001 4.340 0.009 0.000 0.260 177 L C 0.083 177.121 176.870 0.279 0.000 1.015 177 L CA -1.342 53.673 54.840 0.293 0.000 0.821 177 L CB 1.459 43.787 42.059 0.447 0.000 1.370 177 L HN 0.080 nan 8.230 nan 0.000 0.416 178 D N 0.368 120.952 120.400 0.308 0.000 2.368 178 D HA 0.012 4.657 4.640 0.009 0.000 0.240 178 D C 0.696 177.272 176.300 0.461 0.000 1.169 178 D CA -0.126 54.073 54.000 0.330 0.000 0.906 178 D CB 0.807 41.788 40.800 0.302 0.000 1.187 178 D HN 0.508 nan 8.370 nan 0.000 0.435 179 W N 2.482 123.922 121.300 0.234 0.000 2.611 179 W HA 0.077 4.741 4.660 0.008 0.000 0.251 179 W C 0.797 177.493 176.519 0.294 0.000 1.265 179 W CA 0.207 57.778 57.345 0.376 0.000 1.295 179 W CB -0.913 28.864 29.460 0.528 0.000 1.129 179 W HN 0.359 nan 8.180 nan 0.000 0.630 180 K N 0.343 120.910 120.400 0.279 0.000 2.314 180 K HA 0.118 4.443 4.320 0.009 0.000 0.198 180 K C 1.894 178.506 176.600 0.020 0.000 1.045 180 K CA 0.703 56.996 56.287 0.009 0.000 0.988 180 K CB 0.010 32.417 32.500 -0.156 0.000 0.783 180 K HN 0.185 nan 8.250 nan 0.000 0.484 181 L N 0.645 121.895 121.223 0.046 0.000 2.513 181 L HA 0.131 4.477 4.340 0.009 0.000 0.222 181 L C 0.567 177.422 176.870 -0.025 0.000 1.096 181 L CA -0.272 54.479 54.840 -0.148 0.000 0.857 181 L CB 0.083 42.026 42.059 -0.193 0.000 1.026 181 L HN 0.068 nan 8.230 nan 0.000 0.469 182 L N 0.601 121.932 121.223 0.179 0.000 2.371 182 L HA 0.253 4.599 4.340 0.009 0.000 0.272 182 L C 0.684 177.664 176.870 0.183 0.000 1.124 182 L CA -0.110 54.857 54.840 0.213 0.000 0.816 182 L CB 1.229 43.435 42.059 0.245 0.000 1.129 182 L HN 0.079 nan 8.230 nan 0.000 0.448 183 S N 4.211 119.982 115.700 0.119 0.000 2.474 183 S HA 0.504 4.979 4.470 0.009 0.000 0.276 183 S C 1.175 175.824 174.600 0.083 0.000 1.227 183 S CA -0.248 58.007 58.200 0.091 0.000 1.050 183 S CB 1.038 64.265 63.200 0.046 0.000 0.939 183 S HN 1.027 nan 8.310 nan 0.000 0.490 184 A N 5.085 128.009 122.820 0.173 0.000 1.852 184 A HA -0.208 4.118 4.320 0.009 0.000 0.217 184 A C 2.110 179.697 177.584 0.006 0.000 1.215 184 A CA 2.202 54.399 52.037 0.266 0.000 0.641 184 A CB -1.348 17.890 19.000 0.396 0.000 0.838 184 A HN 1.003 nan 8.150 nan 0.000 0.450 185 K N -1.074 119.092 120.400 -0.389 0.000 2.117 185 K HA -0.309 4.017 4.320 0.009 0.000 0.215 185 K C 1.717 178.088 176.600 -0.382 0.000 1.053 185 K CA 2.374 58.116 56.287 -0.909 0.000 0.935 185 K CB -0.270 31.771 32.500 -0.765 0.000 0.719 185 K HN 0.603 nan 8.250 nan 0.000 0.460 186 D N -0.882 119.416 120.400 -0.170 0.000 2.348 186 D HA -0.040 4.606 4.640 0.009 0.000 0.211 186 D C 0.927 177.274 176.300 0.078 0.000 0.998 186 D CA 0.751 54.732 54.000 -0.031 0.000 0.873 186 D CB 0.209 40.966 40.800 -0.071 0.000 0.925 186 D HN 0.299 nan 8.370 nan 0.000 0.524 187 T N 0.058 114.634 114.554 0.036 0.000 2.452 187 T HA -0.234 4.122 4.350 0.009 0.000 0.251 187 T C 0.675 175.381 174.700 0.010 0.000 1.232 187 T CA 1.097 63.223 62.100 0.043 0.000 1.226 187 T CB -0.905 67.810 68.868 -0.254 0.000 0.864 187 T HN 0.162 nan 8.240 nan 0.000 0.399 188 Y N 1.555 121.848 120.300 -0.011 0.000 2.529 188 Y HA 0.253 4.810 4.550 0.013 0.000 0.342 188 Y C -0.181 175.650 175.900 -0.116 0.000 1.249 188 Y CA -0.795 57.251 58.100 -0.091 0.000 1.810 188 Y CB -1.034 37.393 38.460 -0.056 0.000 1.653 188 Y HN 0.177 nan 8.280 nan 0.000 0.451 189 F N 2.401 122.235 119.950 -0.194 0.000 2.329 189 F HA 0.484 5.018 4.527 0.012 0.000 0.362 189 F C 1.099 176.618 175.800 -0.469 0.000 1.113 189 F CA -1.536 56.325 58.000 -0.232 0.000 1.212 189 F CB -0.037 38.870 39.000 -0.154 0.000 1.509 189 F HN 0.472 nan 8.300 nan 0.000 0.546 190 G N 3.921 112.575 108.800 -0.242 0.000 2.227 190 G HA2 -0.199 3.767 3.960 0.009 0.000 0.250 190 G HA3 -0.199 3.767 3.960 0.009 0.000 0.250 190 G C -0.622 174.145 174.900 -0.221 0.000 0.910 190 G CA -0.070 44.886 45.100 -0.240 0.000 0.922 190 G HN 0.778 nan 8.290 nan 0.000 0.385 191 H N 1.558 120.614 119.070 -0.022 0.000 2.552 191 H HA 0.265 4.825 4.556 0.008 0.000 0.311 191 H C 0.397 175.753 175.328 0.046 0.000 1.071 191 H CA -0.637 55.416 56.048 0.009 0.000 1.307 191 H CB 1.187 30.901 29.762 -0.079 0.000 1.416 191 H HN 0.339 nan 8.280 nan 0.000 0.464 192 Q N 3.264 123.169 119.800 0.175 0.000 2.962 192 Q HA 0.234 4.580 4.340 0.009 0.000 0.251 192 Q C 0.717 176.775 176.000 0.095 0.000 1.380 192 Q CA 0.426 56.299 55.803 0.116 0.000 0.926 192 Q CB -0.293 28.506 28.738 0.101 0.000 1.704 192 Q HN 1.065 nan 8.270 nan 0.000 0.563 193 G N 0.905 109.765 108.800 0.100 0.000 2.592 193 G HA2 -0.191 3.775 3.960 0.009 0.000 0.684 193 G HA3 -0.191 3.775 3.960 0.009 0.000 0.684 193 G C -0.590 174.360 174.900 0.083 0.000 1.291 193 G CA -1.033 44.114 45.100 0.079 0.000 0.891 193 G HN 0.479 nan 8.290 nan 0.000 0.544 194 R N -0.091 120.463 120.500 0.090 0.000 2.840 194 R HA 0.359 4.704 4.340 0.009 0.000 0.282 194 R C 0.311 176.611 176.300 -0.000 0.000 1.133 194 R CA 0.324 56.488 56.100 0.106 0.000 1.208 194 R CB 0.054 30.496 30.300 0.236 0.000 1.160 194 R HN 0.638 nan 8.270 nan 0.000 0.576 195 N N -1.074 117.596 118.700 -0.051 0.000 2.384 195 N HA 0.485 5.230 4.740 0.009 0.000 0.301 195 N C -1.527 173.781 175.510 -0.337 0.000 1.133 195 N CA -0.588 52.322 53.050 -0.233 0.000 0.853 195 N CB 2.141 40.435 38.487 -0.321 0.000 1.241 195 N HN 0.580 nan 8.380 nan 0.000 0.502 196 A N 1.180 123.737 122.820 -0.439 0.000 2.340 196 A HA 0.398 4.724 4.320 0.009 0.000 0.297 196 A C -1.212 176.411 177.584 0.065 0.000 1.195 196 A CA -0.618 51.132 52.037 -0.478 0.000 0.769 196 A CB -0.189 18.157 19.000 -1.090 0.000 1.163 196 A HN 0.677 nan 8.150 nan 0.000 0.472 197 F N 3.593 123.621 119.950 0.129 0.000 2.541 197 F HA 0.395 4.927 4.527 0.009 0.000 0.378 197 F C 0.878 176.624 175.800 -0.090 0.000 1.068 197 F CA 0.023 58.028 58.000 0.008 0.000 1.199 197 F CB 0.535 39.580 39.000 0.076 0.000 1.091 197 F HN 0.719 nan 8.300 nan 0.000 0.555 198 A N 7.954 130.341 122.820 -0.723 0.000 2.444 198 A HA 0.277 4.602 4.320 0.009 0.000 0.273 198 A C -0.133 177.124 177.584 -0.546 0.000 1.136 198 A CA -0.461 51.183 52.037 -0.654 0.000 0.799 198 A CB -0.361 17.876 19.000 -1.272 0.000 1.081 198 A HN 0.871 nan 8.150 nan 0.000 0.509 199 L N 4.161 125.277 121.223 -0.178 0.000 2.423 199 L HA 0.184 4.530 4.340 0.009 0.000 0.249 199 L C -0.395 176.404 176.870 -0.118 0.000 1.276 199 L CA -0.165 54.618 54.840 -0.094 0.000 1.199 199 L CB -1.007 41.065 42.059 0.021 0.000 1.407 199 L HN 0.812 nan 8.230 nan 0.000 0.410 200 N N 0.888 119.479 118.700 -0.182 0.000 3.433 200 N HA -0.183 4.563 4.740 0.009 0.000 0.258 200 N C -0.163 175.294 175.510 -0.088 0.000 1.729 200 N CA 0.291 53.278 53.050 -0.105 0.000 1.869 200 N CB -0.853 37.599 38.487 -0.058 0.000 0.789 200 N HN 0.371 nan 8.380 nan 0.000 0.499 201 Y N 1.060 121.275 120.300 -0.142 0.000 2.475 201 Y HA -0.089 4.466 4.550 0.009 0.000 0.289 201 Y C 2.094 177.971 175.900 -0.039 0.000 1.121 201 Y CA 1.016 59.048 58.100 -0.112 0.000 1.257 201 Y CB 0.403 38.766 38.460 -0.162 0.000 1.026 201 Y HN 0.533 nan 8.280 nan 0.000 0.555 202 D N -1.422 119.058 120.400 0.134 0.000 2.263 202 D HA -0.165 4.480 4.640 0.009 0.000 0.208 202 D C 1.965 178.312 176.300 0.079 0.000 0.971 202 D CA 1.127 55.183 54.000 0.093 0.000 0.867 202 D CB -0.609 40.222 40.800 0.052 0.000 0.929 202 D HN 0.073 nan 8.370 nan 0.000 0.492 203 S N -0.576 115.160 115.700 0.060 0.000 2.383 203 S HA -0.074 4.402 4.470 0.009 0.000 0.227 203 S C 2.060 176.704 174.600 0.074 0.000 1.026 203 S CA 0.770 58.995 58.200 0.042 0.000 0.981 203 S CB -0.162 63.045 63.200 0.012 0.000 0.818 203 S HN 0.209 nan 8.310 nan 0.000 0.472 204 V N 1.038 121.025 119.914 0.121 0.000 2.307 204 V HA -0.113 4.013 4.120 0.009 0.000 0.245 204 V C 2.292 178.484 176.094 0.164 0.000 1.045 204 V CA 1.400 63.794 62.300 0.157 0.000 1.024 204 V CB -0.734 31.246 31.823 0.263 0.000 0.651 204 V HN 0.317 nan 8.190 nan 0.000 0.449 205 V N -0.076 119.936 119.914 0.163 0.000 2.233 205 V HA -0.292 3.834 4.120 0.009 0.000 0.247 205 V C 2.672 178.837 176.094 0.118 0.000 1.050 205 V CA 2.066 64.452 62.300 0.144 0.000 1.010 205 V CB -0.767 31.126 31.823 0.116 0.000 0.637 205 V HN 0.522 nan 8.190 nan 0.000 0.444 206 Q N -0.208 119.639 119.800 0.079 0.000 2.135 206 Q HA -0.228 4.117 4.340 0.009 0.000 0.204 206 Q C 2.268 178.290 176.000 0.037 0.000 0.981 206 Q CA 1.899 57.727 55.803 0.042 0.000 0.856 206 Q CB -0.683 28.066 28.738 0.019 0.000 0.902 206 Q HN 0.661 nan 8.270 nan 0.000 0.425 207 R N 0.459 120.993 120.500 0.058 0.000 2.073 207 R HA -0.083 4.262 4.340 0.009 0.000 0.234 207 R C 2.259 178.612 176.300 0.089 0.000 1.134 207 R CA 1.163 57.297 56.100 0.056 0.000 0.952 207 R CB -0.198 30.140 30.300 0.063 0.000 0.850 207 R HN 0.234 nan 8.270 nan 0.000 0.433 208 I N 0.716 121.375 120.570 0.149 0.000 2.233 208 I HA -0.161 4.014 4.170 0.009 0.000 0.243 208 I C 2.537 178.808 176.117 0.256 0.000 1.093 208 I CA 1.152 62.586 61.300 0.223 0.000 1.380 208 I CB -0.379 37.791 38.000 0.284 0.000 1.067 208 I HN 0.286 nan 8.210 nan 0.000 0.413 209 A N -0.071 122.874 122.820 0.208 0.000 2.070 209 A HA -0.207 4.118 4.320 0.009 0.000 0.220 209 A C 2.054 179.425 177.584 -0.355 0.000 1.159 209 A CA 1.387 53.517 52.037 0.155 0.000 0.656 209 A CB -0.464 18.601 19.000 0.109 0.000 0.800 209 A HN 0.508 nan 8.150 nan 0.000 0.453 210 Q N -0.368 119.311 119.800 -0.202 0.000 2.246 210 Q HA 0.066 4.411 4.340 0.009 0.000 0.202 210 Q C 1.549 177.409 176.000 -0.233 0.000 0.883 210 Q CA 0.505 56.140 55.803 -0.280 0.000 0.952 210 Q CB 0.254 28.904 28.738 -0.148 0.000 1.078 210 Q HN 0.794 nan 8.270 nan 0.000 0.493 211 S N -0.575 115.040 115.700 -0.141 0.000 2.503 211 S HA 0.100 4.576 4.470 0.009 0.000 0.215 211 S C 0.369 174.960 174.600 -0.015 0.000 1.003 211 S CA -0.469 57.734 58.200 0.004 0.000 0.910 211 S CB -0.050 63.238 63.200 0.146 0.000 0.790 211 S HN 0.333 nan 8.310 nan 0.000 0.514 212 F N 0.003 119.792 119.950 -0.268 0.000 2.575 212 F HA 0.858 5.391 4.527 0.009 0.000 0.330 212 F C -3.280 172.036 175.800 -0.807 0.000 1.056 212 F CA -3.446 54.132 58.000 -0.704 0.000 0.964 212 F CB -0.355 38.286 39.000 -0.598 0.000 1.258 212 F HN -0.303 nan 8.300 nan 0.000 0.484 213 P HA 0.007 nan 4.420 nan 0.000 0.260 213 P C 0.178 177.153 177.300 -0.541 0.000 1.185 213 P CA 0.320 62.880 63.100 -0.899 0.000 0.763 213 P CB 0.578 31.542 31.700 -1.228 0.000 0.776 214 Q N 3.433 123.006 119.800 -0.378 0.000 2.061 214 Q HA -0.195 4.151 4.340 0.009 0.000 0.204 214 Q C 1.648 177.650 176.000 0.003 0.000 0.984 214 Q CA 1.755 57.424 55.803 -0.223 0.000 0.846 214 Q CB -0.873 27.758 28.738 -0.179 0.000 0.902 214 Q HN 0.617 nan 8.270 nan 0.000 0.421 215 N N -0.457 118.275 118.700 0.054 0.000 2.503 215 N HA -0.193 4.553 4.740 0.009 0.000 0.189 215 N C 1.182 176.875 175.510 0.305 0.000 1.048 215 N CA 0.918 54.061 53.050 0.155 0.000 0.905 215 N CB -0.508 38.066 38.487 0.145 0.000 0.951 215 N HN 0.279 nan 8.380 nan 0.000 0.446 216 W N 0.746 122.086 121.300 0.066 0.000 2.402 216 W HA 0.237 4.902 4.660 0.009 0.000 0.286 216 W C 0.856 177.439 176.519 0.108 0.000 1.221 216 W CA -0.366 57.040 57.345 0.101 0.000 1.257 216 W CB -0.884 28.710 29.460 0.224 0.000 1.120 216 W HN 0.020 nan 8.180 nan 0.000 0.551 217 L N 1.919 123.375 121.223 0.387 0.000 2.426 217 L HA 0.176 4.522 4.340 0.009 0.000 0.271 217 L C 0.267 177.219 176.870 0.137 0.000 1.169 217 L CA 0.445 55.438 54.840 0.255 0.000 0.836 217 L CB 0.486 42.669 42.059 0.207 0.000 1.112 217 L HN -0.257 nan 8.230 nan 0.000 0.465 218 K N 5.643 126.098 120.400 0.092 0.000 2.834 218 K HA 0.214 4.540 4.320 0.009 0.000 0.259 218 K C -1.606 175.019 176.600 0.042 0.000 1.158 218 K CA -0.501 55.823 56.287 0.061 0.000 1.068 218 K CB 0.458 32.987 32.500 0.050 0.000 1.324 218 K HN 0.402 nan 8.250 nan 0.000 0.552 219 L N 1.066 122.310 121.223 0.035 0.000 2.475 219 L HA 0.315 4.661 4.340 0.009 0.000 0.253 219 L C 1.451 178.321 176.870 -0.000 0.000 1.198 219 L CA 0.554 55.401 54.840 0.012 0.000 0.814 219 L CB 0.438 42.503 42.059 0.009 0.000 1.134 219 L HN 0.802 nan 8.230 nan 0.000 0.478 220 S N -1.441 114.241 115.700 -0.030 0.000 2.769 220 S HA -0.189 4.286 4.470 0.009 0.000 0.264 220 S C 0.449 175.038 174.600 -0.017 0.000 1.288 220 S CA 1.183 59.363 58.200 -0.034 0.000 1.378 220 S CB -1.337 61.856 63.200 -0.012 0.000 1.702 220 S HN 0.850 nan 8.310 nan 0.000 0.656 221 c N 3.541 122.141 118.600 -0.001 0.000 2.281 221 c HA 0.615 5.191 4.570 0.009 0.000 0.336 221 c C 0.359 174.458 174.090 0.014 0.000 1.217 221 c CA -0.521 55.823 56.329 0.025 0.000 1.730 221 c CB -0.117 42.429 42.510 0.061 0.000 2.338 221 c HN 0.495 nan 8.230 nan 0.000 0.521 222 E N 5.116 125.335 120.200 0.032 0.000 2.089 222 E HA 0.329 4.685 4.350 0.009 0.000 0.284 222 E C -0.511 176.131 176.600 0.070 0.000 1.023 222 E CA -0.362 56.079 56.400 0.068 0.000 0.819 222 E CB 1.064 30.850 29.700 0.143 0.000 1.076 222 E HN 0.743 nan 8.360 nan 0.000 0.396 223 V N 6.303 126.253 119.914 0.059 0.000 2.540 223 V HA -0.088 4.038 4.120 0.009 0.000 0.297 223 V C 1.209 177.313 176.094 0.016 0.000 1.024 223 V CA 0.856 63.174 62.300 0.030 0.000 1.105 223 V CB 0.571 32.398 31.823 0.006 0.000 0.938 223 V HN 0.743 nan 8.190 nan 0.000 0.482 224 K N 2.505 122.900 120.400 -0.007 0.000 2.374 224 K HA 0.319 4.644 4.320 0.009 0.000 0.202 224 K C 0.189 176.743 176.600 -0.076 0.000 1.040 224 K CA 0.147 56.419 56.287 -0.024 0.000 1.085 224 K CB 0.751 33.250 32.500 -0.003 0.000 0.873 224 K HN 0.650 nan 8.250 nan 0.000 0.539 225 S N 0.293 115.923 115.700 -0.116 0.000 2.556 225 S HA 0.483 4.958 4.470 0.009 0.000 0.280 225 S C -1.036 173.436 174.600 -0.214 0.000 1.141 225 S CA -0.978 57.118 58.200 -0.173 0.000 0.883 225 S CB 0.857 64.001 63.200 -0.093 0.000 1.103 225 S HN 0.185 nan 8.310 nan 0.000 0.453 226 I N 2.054 122.430 120.570 -0.323 0.000 2.563 226 I HA 0.301 4.476 4.170 0.009 0.000 0.276 226 I C -0.551 175.516 176.117 -0.083 0.000 1.074 226 I CA -0.181 60.972 61.300 -0.245 0.000 1.124 226 I CB 1.827 39.571 38.000 -0.428 0.000 1.225 226 I HN 0.686 nan 8.210 nan 0.000 0.482 227 T N 4.767 119.301 114.554 -0.033 0.000 2.753 227 T HA 0.267 4.623 4.350 0.009 0.000 0.297 227 T C 0.089 174.801 174.700 0.020 0.000 0.981 227 T CA -0.402 61.704 62.100 0.010 0.000 0.956 227 T CB 0.456 69.323 68.868 -0.000 0.000 0.936 227 T HN 0.292 nan 8.240 nan 0.000 0.463 228 R N 4.005 124.533 120.500 0.046 0.000 2.248 228 R HA 0.133 4.478 4.340 0.009 0.000 0.337 228 R C -0.035 176.275 176.300 0.016 0.000 1.085 228 R CA -0.320 55.798 56.100 0.030 0.000 0.934 228 R CB -0.062 30.268 30.300 0.050 0.000 1.034 228 R HN 0.396 nan 8.270 nan 0.000 0.465 229 E N 6.824 127.024 120.200 0.000 0.000 2.493 229 E HA -0.013 4.343 4.350 0.009 0.000 0.255 229 E C -1.633 174.964 176.600 -0.004 0.000 0.999 229 E CA -1.699 54.699 56.400 -0.003 0.000 0.934 229 E CB 0.716 30.409 29.700 -0.012 0.000 0.940 229 E HN 0.525 nan 8.360 nan 0.000 0.473 230 P HA -0.136 nan 4.420 nan 0.000 0.226 230 P C 0.758 178.055 177.300 -0.005 0.000 1.146 230 P CA 0.864 63.965 63.100 0.002 0.000 0.773 230 P CB 0.212 31.916 31.700 0.006 0.000 0.772 231 S N -0.693 115.002 115.700 -0.009 0.000 2.720 231 S HA 0.035 4.511 4.470 0.009 0.000 0.222 231 S C 0.534 175.121 174.600 -0.022 0.000 0.958 231 S CA -0.168 58.024 58.200 -0.013 0.000 0.943 231 S CB -0.875 62.316 63.200 -0.014 0.000 0.779 231 S HN -0.002 nan 8.310 nan 0.000 0.526 232 K N 0.611 120.995 120.400 -0.027 0.000 3.181 232 K HA -0.109 4.216 4.320 0.009 0.000 0.269 232 K C -1.120 175.438 176.600 -0.070 0.000 1.097 232 K CA 0.628 56.887 56.287 -0.047 0.000 0.783 232 K CB -2.908 29.569 32.500 -0.038 0.000 1.267 232 K HN 0.606 nan 8.250 nan 0.000 0.484 233 N N -0.374 118.289 118.700 -0.061 0.000 2.277 233 N HA 0.420 5.165 4.740 0.009 0.000 0.286 233 N C -0.859 174.618 175.510 -0.055 0.000 1.140 233 N CA -0.665 52.346 53.050 -0.066 0.000 0.799 233 N CB 2.427 40.890 38.487 -0.041 0.000 1.596 233 N HN -0.099 nan 8.380 nan 0.000 0.473 234 V N 1.301 121.179 119.914 -0.060 0.000 2.370 234 V HA 0.373 4.498 4.120 0.009 0.000 0.283 234 V C 0.192 176.277 176.094 -0.015 0.000 1.023 234 V CA -0.373 61.905 62.300 -0.037 0.000 0.857 234 V CB 1.355 33.150 31.823 -0.047 0.000 0.985 234 V HN 0.576 nan 8.190 nan 0.000 0.443 235 T N 5.062 119.612 114.554 -0.007 0.000 2.744 235 T HA 0.523 4.879 4.350 0.009 0.000 0.291 235 T C -0.141 174.561 174.700 0.004 0.000 0.957 235 T CA -0.190 61.912 62.100 0.003 0.000 1.002 235 T CB 1.244 70.109 68.868 -0.006 0.000 0.919 235 T HN 0.371 nan 8.240 nan 0.000 0.468 236 V N 4.979 124.918 119.914 0.042 0.000 2.547 236 V HA 0.481 4.607 4.120 0.009 0.000 0.299 236 V C -0.016 176.121 176.094 0.072 0.000 1.040 236 V CA -1.013 61.315 62.300 0.047 0.000 0.913 236 V CB 1.762 33.630 31.823 0.074 0.000 0.992 236 V HN 0.791 nan 8.190 nan 0.000 0.449 237 N N 1.939 120.654 118.700 0.026 0.000 2.399 237 N HA 0.403 5.148 4.740 0.009 0.000 0.280 237 N C -1.032 174.497 175.510 0.031 0.000 1.008 237 N CA -0.322 52.738 53.050 0.016 0.000 0.894 237 N CB 1.928 40.403 38.487 -0.021 0.000 1.273 237 N HN 0.569 nan 8.380 nan 0.000 0.486 238 c N 1.012 119.642 118.600 0.050 0.000 2.459 238 c HA 0.107 4.682 4.570 0.009 0.000 0.374 238 c C 1.988 176.091 174.090 0.022 0.000 1.241 238 c CA -0.395 55.967 56.329 0.055 0.000 2.352 238 c CB 0.504 43.064 42.510 0.083 0.000 2.490 238 c HN 0.780 nan 8.230 nan 0.000 0.583 239 E N 0.947 121.163 120.200 0.027 0.000 2.482 239 E HA -0.134 4.222 4.350 0.009 0.000 0.196 239 E C 1.087 177.694 176.600 0.012 0.000 1.047 239 E CA 1.340 57.751 56.400 0.019 0.000 0.869 239 E CB -0.238 29.481 29.700 0.032 0.000 0.836 239 E HN 0.754 nan 8.360 nan 0.000 0.520 240 D N -0.192 120.216 120.400 0.013 0.000 2.340 240 D HA 0.055 4.701 4.640 0.009 0.000 0.220 240 D C 1.360 177.652 176.300 -0.012 0.000 1.039 240 D CA 0.709 54.712 54.000 0.005 0.000 0.866 240 D CB 0.263 41.071 40.800 0.012 0.000 0.913 240 D HN 0.338 nan 8.370 nan 0.000 0.523 241 G N 0.718 109.505 108.800 -0.021 0.000 2.345 241 G HA2 -0.294 3.672 3.960 0.009 0.000 0.218 241 G HA3 -0.294 3.672 3.960 0.009 0.000 0.218 241 G C 0.592 175.444 174.900 -0.081 0.000 1.058 241 G CA 0.252 45.326 45.100 -0.042 0.000 0.632 241 G HN 0.684 nan 8.290 nan 0.000 0.508 242 T N 0.107 114.601 114.554 -0.099 0.000 2.903 242 T HA 0.395 4.751 4.350 0.009 0.000 0.299 242 T C 0.138 174.664 174.700 -0.290 0.000 1.041 242 T CA 0.500 62.465 62.100 -0.225 0.000 1.138 242 T CB 2.002 70.736 68.868 -0.224 0.000 1.040 242 T HN 1.164 nan 8.240 nan 0.000 0.524 243 V N 3.625 123.279 119.914 -0.434 0.000 2.656 243 V HA 0.596 4.721 4.120 0.009 0.000 0.307 243 V C -0.972 174.834 176.094 -0.479 0.000 1.051 243 V CA -1.037 61.072 62.300 -0.317 0.000 0.893 243 V CB 1.475 33.199 31.823 -0.165 0.000 0.999 243 V HN 0.953 nan 8.190 nan 0.000 0.426 244 Y N 1.950 122.228 120.300 -0.038 0.000 2.605 244 Y HA 0.626 5.182 4.550 0.009 0.000 0.343 244 Y C 0.035 175.908 175.900 -0.045 0.000 1.036 244 Y CA -0.943 57.132 58.100 -0.042 0.000 1.065 244 Y CB 2.144 40.574 38.460 -0.050 0.000 1.288 244 Y HN 0.669 nan 8.280 nan 0.000 0.481 245 N N 0.792 119.581 118.700 0.149 0.000 2.480 245 N HA 0.702 5.448 4.740 0.009 0.000 0.289 245 N C -1.939 173.587 175.510 0.027 0.000 1.073 245 N CA -0.266 52.816 53.050 0.053 0.000 0.885 245 N CB 1.419 39.920 38.487 0.023 0.000 1.421 245 N HN 0.834 nan 8.380 nan 0.000 0.503 246 A N 2.343 125.159 122.820 -0.007 0.000 2.401 246 A HA 0.466 4.792 4.320 0.009 0.000 0.310 246 A C 0.147 177.696 177.584 -0.059 0.000 1.075 246 A CA -0.641 51.378 52.037 -0.031 0.000 0.746 246 A CB 1.025 19.995 19.000 -0.050 0.000 1.277 246 A HN 0.689 nan 8.150 nan 0.000 0.425 247 D N -0.083 120.290 120.400 -0.045 0.000 2.084 247 D HA -0.033 4.613 4.640 0.009 0.000 0.194 247 D C -0.330 175.729 176.300 -0.401 0.000 0.990 247 D CA 2.326 56.218 54.000 -0.180 0.000 0.826 247 D CB -0.145 40.669 40.800 0.024 0.000 0.971 247 D HN 0.557 nan 8.370 nan 0.000 0.453 248 Y N -1.189 119.084 120.300 -0.046 0.000 2.545 248 Y HA 0.440 4.995 4.550 0.009 0.000 0.348 248 Y C 0.123 175.973 175.900 -0.083 0.000 1.002 248 Y CA -1.457 56.610 58.100 -0.054 0.000 1.039 248 Y CB 1.966 40.395 38.460 -0.051 0.000 1.271 248 Y HN -0.270 nan 8.280 nan 0.000 0.467 249 V N -0.129 119.825 119.914 0.066 0.000 3.074 249 V HA 0.770 4.896 4.120 0.009 0.000 0.314 249 V C -0.960 175.095 176.094 -0.065 0.000 1.117 249 V CA -1.154 61.130 62.300 -0.026 0.000 1.014 249 V CB 2.535 34.328 31.823 -0.051 0.000 1.057 249 V HN 0.699 nan 8.190 nan 0.000 0.438 250 I N 2.500 123.011 120.570 -0.098 0.000 2.500 250 I HA 0.447 4.622 4.170 0.009 0.000 0.286 250 I C -1.384 174.664 176.117 -0.116 0.000 1.063 250 I CA -0.387 60.839 61.300 -0.124 0.000 1.062 250 I CB 1.952 39.898 38.000 -0.090 0.000 1.223 250 I HN 0.508 nan 8.210 nan 0.000 0.435 251 I N 5.312 125.768 120.570 -0.190 0.000 2.312 251 I HA 0.168 4.344 4.170 0.009 0.000 0.291 251 I C 1.308 177.484 176.117 0.097 0.000 1.031 251 I CA 0.155 61.426 61.300 -0.048 0.000 1.293 251 I CB 1.318 39.273 38.000 -0.074 0.000 1.403 251 I HN 0.617 nan 8.210 nan 0.000 0.484 252 T N 2.536 117.166 114.554 0.126 0.000 3.044 252 T HA 0.208 4.563 4.350 0.009 0.000 0.260 252 T C 0.502 175.342 174.700 0.232 0.000 1.019 252 T CA -0.184 62.020 62.100 0.173 0.000 0.921 252 T CB -0.454 68.472 68.868 0.096 0.000 1.053 252 T HN 0.345 nan 8.240 nan 0.000 0.533 253 V N 0.223 120.275 119.914 0.231 0.000 3.061 253 V HA 0.342 4.467 4.120 0.009 0.000 0.306 253 V C -2.658 173.536 176.094 0.166 0.000 1.118 253 V CA -1.693 60.730 62.300 0.205 0.000 1.231 253 V CB -0.427 31.526 31.823 0.216 0.000 0.956 253 V HN 0.084 nan 8.190 nan 0.000 0.499 254 P HA 0.088 nan 4.420 nan 0.000 0.269 254 P C 0.647 177.844 177.300 -0.171 0.000 1.209 254 P CA 0.071 63.144 63.100 -0.045 0.000 0.776 254 P CB 0.451 32.165 31.700 0.024 0.000 0.876 255 Q N 2.479 121.983 119.800 -0.493 0.000 2.173 255 Q HA -0.254 4.092 4.340 0.009 0.000 0.208 255 Q C 1.659 177.724 176.000 0.108 0.000 0.989 255 Q CA 2.628 58.257 55.803 -0.291 0.000 0.872 255 Q CB -0.321 28.267 28.738 -0.251 0.000 0.909 255 Q HN 0.585 nan 8.270 nan 0.000 0.420 256 S N -0.951 114.813 115.700 0.106 0.000 2.382 256 S HA -0.109 4.367 4.470 0.009 0.000 0.228 256 S C 1.940 176.574 174.600 0.057 0.000 1.027 256 S CA 1.281 59.592 58.200 0.184 0.000 0.991 256 S CB -0.582 62.733 63.200 0.192 0.000 0.823 256 S HN 0.254 nan 8.310 nan 0.000 0.469 257 V N 1.795 121.742 119.914 0.053 0.000 2.255 257 V HA -0.058 4.068 4.120 0.009 0.000 0.243 257 V C 2.484 178.618 176.094 0.067 0.000 1.038 257 V CA 1.616 63.945 62.300 0.048 0.000 1.008 257 V CB -0.943 30.933 31.823 0.087 0.000 0.645 257 V HN 0.440 nan 8.190 nan 0.000 0.449 258 L N 0.975 122.283 121.223 0.141 0.000 2.089 258 L HA -0.255 4.091 4.340 0.009 0.000 0.213 258 L C 2.286 179.206 176.870 0.083 0.000 1.079 258 L CA 2.055 57.047 54.840 0.253 0.000 0.758 258 L CB -1.057 41.223 42.059 0.368 0.000 0.891 258 L HN 0.370 nan 8.230 nan 0.000 0.433 259 N N -0.049 118.540 118.700 -0.186 0.000 2.036 259 N HA -0.235 4.510 4.740 0.009 0.000 0.195 259 N C 1.893 177.098 175.510 -0.508 0.000 1.037 259 N CA 2.144 54.650 53.050 -0.906 0.000 0.855 259 N CB -0.345 37.730 38.487 -0.687 0.000 1.033 259 N HN 0.455 nan 8.380 nan 0.000 0.423 260 L N 0.583 121.665 121.223 -0.236 0.000 2.137 260 L HA -0.216 4.129 4.340 0.009 0.000 0.213 260 L C 2.269 179.092 176.870 -0.079 0.000 1.085 260 L CA 1.057 55.815 54.840 -0.137 0.000 0.760 260 L CB -0.680 41.337 42.059 -0.070 0.000 0.893 260 L HN 0.107 nan 8.230 nan 0.000 0.434 261 S N 0.008 115.704 115.700 -0.008 0.000 2.407 261 S HA -0.149 4.327 4.470 0.009 0.000 0.235 261 S C 1.578 176.213 174.600 0.058 0.000 1.036 261 S CA 1.594 59.864 58.200 0.116 0.000 1.013 261 S CB -0.429 62.965 63.200 0.324 0.000 0.820 261 S HN 0.502 nan 8.310 nan 0.000 0.476 262 V N -0.581 119.295 119.914 -0.064 0.000 3.415 262 V HA 0.346 4.472 4.120 0.009 0.000 0.325 262 V C -0.081 175.970 176.094 -0.071 0.000 1.313 262 V CA -0.272 61.995 62.300 -0.055 0.000 1.228 262 V CB -0.948 30.827 31.823 -0.080 0.000 1.131 262 V HN 0.307 nan 8.190 nan 0.000 0.433 263 Q N 1.197 120.959 119.800 -0.063 0.000 2.456 263 Q HA 0.555 4.901 4.340 0.009 0.000 0.283 263 Q C -2.733 173.252 176.000 -0.026 0.000 1.084 263 Q CA -2.050 53.720 55.803 -0.055 0.000 0.801 263 Q CB 2.821 31.508 28.738 -0.085 0.000 1.434 263 Q HN 0.167 nan 8.270 nan 0.000 0.419 264 P HA 0.009 nan 4.420 nan 0.000 0.312 264 P C -0.924 176.368 177.300 -0.014 0.000 1.307 264 P CA 0.066 63.160 63.100 -0.010 0.000 0.738 264 P CB 0.389 32.084 31.700 -0.008 0.000 1.422 265 E N -2.081 118.113 120.200 -0.010 0.000 2.309 265 E HA -0.136 4.219 4.350 0.009 0.000 0.250 265 E C 0.513 177.106 176.600 -0.010 0.000 1.120 265 E CA 0.112 56.505 56.400 -0.012 0.000 0.730 265 E CB -1.907 27.782 29.700 -0.018 0.000 1.271 265 E HN 0.426 nan 8.360 nan 0.000 0.396 266 K N 0.170 120.567 120.400 -0.005 0.000 2.448 266 K HA -0.231 4.095 4.320 0.009 0.000 0.200 266 K C 1.521 178.118 176.600 -0.006 0.000 1.045 266 K CA 1.433 57.719 56.287 -0.003 0.000 0.933 266 K CB -0.173 32.327 32.500 0.000 0.000 0.755 266 K HN 0.192 nan 8.250 nan 0.000 0.481 267 N N 0.610 119.305 118.700 -0.009 0.000 2.412 267 N HA 0.024 4.769 4.740 0.009 0.000 0.184 267 N C -0.243 175.256 175.510 -0.018 0.000 1.101 267 N CA -0.018 53.026 53.050 -0.010 0.000 0.881 267 N CB 0.180 38.662 38.487 -0.009 0.000 0.969 267 N HN 0.032 nan 8.380 nan 0.000 0.459 268 L N 1.947 123.155 121.223 -0.025 0.000 2.628 268 L HA -0.013 4.333 4.340 0.009 0.000 0.274 268 L C 0.889 177.727 176.870 -0.054 0.000 1.209 268 L CA -0.024 54.792 54.840 -0.040 0.000 0.930 268 L CB 0.172 42.206 42.059 -0.042 0.000 1.183 268 L HN 0.215 nan 8.230 nan 0.000 0.492 269 R N 2.871 123.321 120.500 -0.083 0.000 2.458 269 R HA 0.217 4.562 4.340 0.009 0.000 0.303 269 R C 1.093 177.258 176.300 -0.225 0.000 1.013 269 R CA 1.085 57.106 56.100 -0.132 0.000 1.026 269 R CB 0.188 30.388 30.300 -0.167 0.000 0.948 269 R HN 0.880 nan 8.270 nan 0.000 0.417 270 G N 3.683 112.398 108.800 -0.142 0.000 2.345 270 G HA2 -0.327 3.639 3.960 0.009 0.000 0.218 270 G HA3 -0.327 3.639 3.960 0.009 0.000 0.218 270 G C 0.194 175.104 174.900 0.016 0.000 1.058 270 G CA 0.098 45.144 45.100 -0.090 0.000 0.632 270 G HN 0.690 nan 8.290 nan 0.000 0.508 271 R N 1.257 121.751 120.500 -0.011 0.000 2.566 271 R HA 0.349 4.695 4.340 0.009 0.000 0.273 271 R C -0.026 176.291 176.300 0.029 0.000 0.981 271 R CA 0.397 56.510 56.100 0.022 0.000 1.091 271 R CB -0.082 30.219 30.300 0.002 0.000 0.924 271 R HN 0.373 nan 8.270 nan 0.000 0.411 272 I N 2.932 123.531 120.570 0.047 0.000 2.412 272 I HA 0.148 4.324 4.170 0.009 0.000 0.296 272 I C -0.264 175.804 176.117 -0.082 0.000 0.987 272 I CA -0.822 60.435 61.300 -0.070 0.000 1.180 272 I CB 1.901 39.782 38.000 -0.199 0.000 1.340 272 I HN 0.605 nan 8.210 nan 0.000 0.455 273 E N 5.725 125.842 120.200 -0.138 0.000 2.089 273 E HA 0.323 4.679 4.350 0.009 0.000 0.284 273 E C -1.516 175.002 176.600 -0.137 0.000 1.023 273 E CA -0.150 56.216 56.400 -0.056 0.000 0.819 273 E CB 0.360 30.041 29.700 -0.030 0.000 1.076 273 E HN 0.200 nan 8.360 nan 0.000 0.396 274 F N 3.476 123.461 119.950 0.058 0.000 2.404 274 F HA 0.377 4.909 4.527 0.009 0.000 0.345 274 F C 0.354 176.184 175.800 0.051 0.000 1.110 274 F CA -0.293 57.747 58.000 0.067 0.000 1.130 274 F CB 1.296 40.358 39.000 0.102 0.000 1.129 274 F HN 0.245 nan 8.300 nan 0.000 0.500 275 Q N 5.284 125.208 119.800 0.206 0.000 2.295 275 Q HA 0.300 4.646 4.340 0.009 0.000 0.259 275 Q C -2.583 173.491 176.000 0.124 0.000 0.966 275 Q CA -2.143 53.740 55.803 0.132 0.000 0.763 275 Q CB 2.202 30.982 28.738 0.070 0.000 1.283 275 Q HN 0.294 nan 8.270 nan 0.000 0.445 276 P HA 0.195 nan 4.420 nan 0.000 0.272 276 P C -2.426 174.968 177.300 0.157 0.000 1.240 276 P CA -1.040 62.125 63.100 0.109 0.000 0.791 276 P CB 0.070 31.816 31.700 0.077 0.000 0.978 277 P HA 0.090 nan 4.420 nan 0.000 0.271 277 P C 0.163 177.504 177.300 0.068 0.000 1.244 277 P CA -0.070 63.112 63.100 0.138 0.000 0.793 277 P CB 0.501 32.257 31.700 0.094 0.000 0.984 278 L N 0.861 122.083 121.223 -0.002 0.000 2.525 278 L HA -0.002 4.344 4.340 0.009 0.000 0.278 278 L C 1.405 178.249 176.870 -0.042 0.000 1.218 278 L CA 0.215 54.990 54.840 -0.108 0.000 0.878 278 L CB -0.432 41.534 42.059 -0.154 0.000 1.127 278 L HN 0.320 nan 8.230 nan 0.000 0.492 279 K N 5.062 125.430 120.400 -0.053 0.000 2.527 279 K HA -0.031 4.294 4.320 0.009 0.000 0.278 279 K C -1.364 175.215 176.600 -0.036 0.000 0.981 279 K CA -1.023 55.245 56.287 -0.033 0.000 1.009 279 K CB 0.168 32.646 32.500 -0.037 0.000 0.895 279 K HN 0.423 nan 8.250 nan 0.000 0.493 280 P HA -0.188 nan 4.420 nan 0.000 0.216 280 P C 1.266 178.548 177.300 -0.029 0.000 1.150 280 P CA 1.205 64.298 63.100 -0.011 0.000 0.843 280 P CB 0.009 31.706 31.700 -0.004 0.000 0.787 281 V N -0.017 119.870 119.914 -0.045 0.000 2.407 281 V HA -0.212 3.914 4.120 0.009 0.000 0.248 281 V C 2.694 178.721 176.094 -0.112 0.000 1.055 281 V CA 1.581 63.842 62.300 -0.065 0.000 1.049 281 V CB -1.080 30.705 31.823 -0.063 0.000 0.662 281 V HN 0.038 nan 8.190 nan 0.000 0.455 282 I N -0.480 120.006 120.570 -0.140 0.000 2.400 282 I HA -0.180 3.996 4.170 0.009 0.000 0.248 282 I C 2.688 178.697 176.117 -0.179 0.000 1.109 282 I CA 1.066 62.221 61.300 -0.241 0.000 1.425 282 I CB -0.331 37.492 38.000 -0.294 0.000 1.094 282 I HN 0.316 nan 8.210 nan 0.000 0.425 283 Q N 0.807 120.595 119.800 -0.020 0.000 2.050 283 Q HA -0.222 4.123 4.340 0.009 0.000 0.202 283 Q C 1.749 177.830 176.000 0.135 0.000 0.980 283 Q CA 1.647 57.535 55.803 0.141 0.000 0.840 283 Q CB -0.160 28.626 28.738 0.081 0.000 0.898 283 Q HN 0.473 nan 8.270 nan 0.000 0.424 284 D N 0.830 121.247 120.400 0.027 0.000 2.117 284 D HA -0.132 4.514 4.640 0.009 0.000 0.197 284 D C 1.670 177.964 176.300 -0.010 0.000 0.987 284 D CA 1.327 55.336 54.000 0.015 0.000 0.829 284 D CB -0.247 40.547 40.800 -0.010 0.000 0.961 284 D HN 0.262 nan 8.370 nan 0.000 0.460 285 A N -0.216 122.541 122.820 -0.106 0.000 2.272 285 A HA -0.127 4.198 4.320 0.009 0.000 0.213 285 A C 1.727 179.193 177.584 -0.198 0.000 1.183 285 A CA 0.575 52.505 52.037 -0.178 0.000 0.719 285 A CB -1.064 17.769 19.000 -0.278 0.000 0.771 285 A HN 0.190 nan 8.150 nan 0.000 0.484 286 F N -0.381 119.530 119.950 -0.065 0.000 2.664 286 F HA -0.008 4.525 4.527 0.010 0.000 0.296 286 F C 0.990 176.749 175.800 -0.068 0.000 1.125 286 F CA 0.332 58.290 58.000 -0.070 0.000 1.444 286 F CB 0.421 39.373 39.000 -0.081 0.000 1.114 286 F HN 0.205 nan 8.300 nan 0.000 0.576 287 D N 0.094 120.565 120.400 0.117 0.000 2.336 287 D HA 0.016 4.661 4.640 0.009 0.000 0.228 287 D C 0.682 177.002 176.300 0.033 0.000 1.120 287 D CA 0.430 54.467 54.000 0.062 0.000 0.839 287 D CB 0.034 40.863 40.800 0.047 0.000 0.932 287 D HN 0.247 nan 8.370 nan 0.000 0.509 288 K N 0.691 121.099 120.400 0.013 0.000 2.792 288 K HA 0.319 4.645 4.320 0.009 0.000 0.207 288 K C 0.789 177.364 176.600 -0.041 0.000 1.103 288 K CA -0.135 56.146 56.287 -0.010 0.000 1.048 288 K CB 1.210 33.698 32.500 -0.020 0.000 0.777 288 K HN 0.252 nan 8.250 nan 0.000 0.468 289 I N -4.070 116.456 120.570 -0.073 0.000 3.679 289 I HA 0.214 4.389 4.170 0.009 0.000 0.305 289 I C -0.556 175.427 176.117 -0.223 0.000 1.230 289 I CA -1.250 59.966 61.300 -0.141 0.000 1.330 289 I CB 0.223 38.194 38.000 -0.049 0.000 1.069 289 I HN 0.065 nan 8.210 nan 0.000 0.380 290 H N 1.181 120.122 119.070 -0.215 0.000 3.488 290 H HA -0.246 4.316 4.556 0.009 0.000 0.255 290 H C -1.055 174.164 175.328 -0.182 0.000 0.655 290 H CA 1.647 57.606 56.048 -0.149 0.000 0.763 290 H CB -0.225 29.514 29.762 -0.038 0.000 1.318 290 H HN 1.038 nan 8.280 nan 0.000 0.283 291 F N 1.373 120.868 119.950 -0.759 0.000 2.134 291 F HA -0.016 4.516 4.527 0.009 0.000 0.328 291 F C 1.132 176.762 175.800 -0.284 0.000 0.923 291 F CA 1.079 58.812 58.000 -0.446 0.000 2.142 291 F CB -0.818 38.165 39.000 -0.029 0.000 3.077 291 F HN 0.898 nan 8.300 nan 0.000 0.272 292 G N 2.546 111.107 108.800 -0.398 0.000 2.164 292 G HA2 0.331 4.296 3.960 0.009 0.000 0.259 292 G HA3 0.331 4.296 3.960 0.009 0.000 0.259 292 G C 0.505 175.005 174.900 -0.668 0.000 0.894 292 G CA 0.530 45.277 45.100 -0.589 0.000 0.961 292 G HN 1.227 nan 8.290 nan 0.000 0.369 293 A N 3.559 125.999 122.820 -0.632 0.000 2.795 293 A HA 0.448 4.774 4.320 0.009 0.000 0.282 293 A C 0.236 177.658 177.584 -0.270 0.000 0.964 293 A CA -0.564 51.186 52.037 -0.479 0.000 1.045 293 A CB 0.226 18.858 19.000 -0.612 0.000 1.174 293 A HN 0.847 nan 8.150 nan 0.000 0.493 294 L N 1.384 122.438 121.223 -0.282 0.000 2.477 294 L HA 0.556 4.902 4.340 0.009 0.000 0.272 294 L C 0.615 177.482 176.870 -0.006 0.000 1.157 294 L CA 0.638 55.409 54.840 -0.115 0.000 0.889 294 L CB 0.452 42.458 42.059 -0.090 0.000 1.158 294 L HN 0.306 nan 8.230 nan 0.000 0.473 295 G N 4.450 113.279 108.800 0.048 0.000 2.667 295 G HA2 0.672 4.637 3.960 0.009 0.000 0.310 295 G HA3 0.672 4.637 3.960 0.009 0.000 0.310 295 G C -1.235 173.727 174.900 0.103 0.000 1.259 295 G CA -0.750 44.418 45.100 0.113 0.000 1.019 295 G HN 0.598 nan 8.290 nan 0.000 0.496 296 K N -1.413 119.040 120.400 0.088 0.000 2.512 296 K HA 0.676 5.002 4.320 0.009 0.000 0.263 296 K C -1.730 174.832 176.600 -0.064 0.000 0.966 296 K CA -0.752 55.553 56.287 0.031 0.000 0.851 296 K CB 3.007 35.553 32.500 0.075 0.000 1.395 296 K HN 0.282 nan 8.250 nan 0.000 0.440 297 V N 2.455 122.281 119.914 -0.147 0.000 2.777 297 V HA 0.388 4.513 4.120 0.009 0.000 0.306 297 V C -1.170 174.675 176.094 -0.415 0.000 1.112 297 V CA -0.872 61.232 62.300 -0.326 0.000 0.917 297 V CB 1.964 33.533 31.823 -0.424 0.000 1.018 297 V HN 0.609 nan 8.190 nan 0.000 0.426 298 I N 4.315 124.552 120.570 -0.554 0.000 2.377 298 I HA 0.503 4.679 4.170 0.009 0.000 0.293 298 I C -0.898 174.775 176.117 -0.741 0.000 0.987 298 I CA -0.271 60.699 61.300 -0.551 0.000 1.185 298 I CB 1.493 39.061 38.000 -0.719 0.000 1.341 298 I HN 0.449 nan 8.210 nan 0.000 0.455 299 F N 4.084 123.850 119.950 -0.307 0.000 2.375 299 F HA 0.350 4.882 4.527 0.009 0.000 0.361 299 F C 0.633 176.034 175.800 -0.665 0.000 1.117 299 F CA -0.618 57.083 58.000 -0.498 0.000 1.037 299 F CB 1.058 39.776 39.000 -0.471 0.000 1.192 299 F HN 0.366 nan 8.300 nan 0.000 0.452 300 E N 4.377 124.274 120.200 -0.505 0.000 2.055 300 E HA 0.321 4.677 4.350 0.009 0.000 0.274 300 E C -1.006 175.324 176.600 -0.450 0.000 0.949 300 E CA -0.432 55.773 56.400 -0.324 0.000 0.775 300 E CB 1.027 30.653 29.700 -0.124 0.000 1.097 300 E HN 0.367 nan 8.360 nan 0.000 0.404 301 F N 1.136 121.086 119.950 -0.001 0.000 2.403 301 F HA 0.134 4.666 4.527 0.009 0.000 0.326 301 F C 1.796 177.619 175.800 0.037 0.000 1.081 301 F CA -0.725 57.272 58.000 -0.006 0.000 1.041 301 F CB 0.958 40.007 39.000 0.080 0.000 1.234 301 F HN 0.398 nan 8.300 nan 0.000 0.503 302 E N 1.337 121.658 120.200 0.201 0.000 2.007 302 E HA -0.191 4.165 4.350 0.009 0.000 0.203 302 E C -0.102 176.610 176.600 0.185 0.000 1.020 302 E CA 1.822 58.334 56.400 0.186 0.000 0.845 302 E CB -0.067 29.712 29.700 0.132 0.000 0.779 302 E HN 0.687 nan 8.360 nan 0.000 0.466 303 E N -1.637 118.635 120.200 0.120 0.000 2.392 303 E HA 0.363 4.719 4.350 0.009 0.000 0.269 303 E C -1.162 175.338 176.600 -0.167 0.000 0.924 303 E CA -0.933 55.469 56.400 0.004 0.000 0.784 303 E CB 1.252 30.937 29.700 -0.025 0.000 1.292 303 E HN 0.192 nan 8.360 nan 0.000 0.447 304 C N 2.050 121.108 119.300 -0.404 0.000 2.555 304 C HA 0.373 4.839 4.460 0.009 0.000 0.385 304 C C 1.008 175.534 174.990 -0.774 0.000 1.296 304 C CA -0.288 58.094 59.018 -1.060 0.000 1.757 304 C CB -1.649 25.532 27.740 -0.931 0.000 2.445 304 C HN 0.745 nan 8.230 nan 0.000 0.571 305 C N 5.042 123.913 119.300 -0.715 0.000 3.101 305 C HA 0.621 5.087 4.460 0.009 0.000 0.253 305 C C -0.247 174.696 174.990 -0.078 0.000 1.754 305 C CA -0.854 58.008 59.018 -0.260 0.000 1.756 305 C CB -2.180 25.516 27.740 -0.074 0.000 3.227 305 C HN 0.978 nan 8.230 nan 0.000 0.483 306 W N -0.246 121.013 121.300 -0.068 0.000 3.207 306 W HA 0.776 5.441 4.660 0.009 0.000 0.326 306 W C -0.190 176.312 176.519 -0.028 0.000 1.190 306 W CA -1.052 56.259 57.345 -0.055 0.000 1.011 306 W CB 0.012 29.432 29.460 -0.067 0.000 1.511 306 W HN 0.007 nan 8.180 nan 0.000 0.606 307 S N 1.054 116.952 115.700 0.331 0.000 2.548 307 S HA 0.190 4.666 4.470 0.009 0.000 0.277 307 S C -0.095 174.659 174.600 0.256 0.000 1.315 307 S CA -0.292 58.020 58.200 0.186 0.000 1.050 307 S CB -0.102 63.173 63.200 0.126 0.000 0.918 307 S HN 0.469 nan 8.310 nan 0.000 0.497 308 N N 3.502 122.262 118.700 0.100 0.000 2.538 308 N HA 0.116 4.861 4.740 0.009 0.000 0.291 308 N C 0.850 176.386 175.510 0.043 0.000 1.323 308 N CA -0.126 52.981 53.050 0.095 0.000 0.934 308 N CB 0.695 39.194 38.487 0.021 0.000 1.255 308 N HN 0.829 nan 8.380 nan 0.000 0.509 309 E N -0.258 119.963 120.200 0.035 0.000 2.106 309 E HA -0.020 4.336 4.350 0.009 0.000 0.192 309 E C -0.102 176.481 176.600 -0.029 0.000 0.984 309 E CA 0.644 57.042 56.400 -0.003 0.000 0.806 309 E CB 0.386 30.081 29.700 -0.008 0.000 0.750 309 E HN 0.047 nan 8.360 nan 0.000 0.458 310 S N -1.786 113.888 115.700 -0.043 0.000 2.588 310 S HA 0.247 4.723 4.470 0.009 0.000 0.275 310 S C -0.031 174.499 174.600 -0.115 0.000 1.130 310 S CA -0.292 57.849 58.200 -0.100 0.000 0.855 310 S CB 1.805 64.911 63.200 -0.157 0.000 1.116 310 S HN 0.177 nan 8.310 nan 0.000 0.472 311 S N 1.406 117.012 115.700 -0.157 0.000 2.539 311 S HA 0.387 4.862 4.470 0.009 0.000 0.221 311 S C -0.250 174.165 174.600 -0.309 0.000 0.987 311 S CA -0.323 57.777 58.200 -0.167 0.000 0.929 311 S CB -0.035 63.092 63.200 -0.120 0.000 0.832 311 S HN 0.405 nan 8.310 nan 0.000 0.492 312 K N 1.728 121.880 120.400 -0.413 0.000 2.483 312 K HA 0.583 4.908 4.320 0.009 0.000 0.256 312 K C -1.314 174.954 176.600 -0.552 0.000 0.961 312 K CA -0.220 55.680 56.287 -0.646 0.000 0.873 312 K CB 1.543 33.401 32.500 -1.071 0.000 1.107 312 K HN 0.307 nan 8.250 nan 0.000 0.432 313 I N 2.202 122.493 120.570 -0.466 0.000 2.534 313 I HA 0.296 4.471 4.170 0.009 0.000 0.288 313 I C -0.722 175.381 176.117 -0.023 0.000 1.077 313 I CA -1.152 59.986 61.300 -0.269 0.000 1.051 313 I CB 2.404 40.203 38.000 -0.336 0.000 1.234 313 I HN 0.026 nan 8.210 nan 0.000 0.425 314 V N 4.467 124.444 119.914 0.104 0.000 2.409 314 V HA 0.375 4.501 4.120 0.009 0.000 0.291 314 V C 0.232 176.530 176.094 0.339 0.000 1.020 314 V CA -0.559 61.945 62.300 0.340 0.000 0.848 314 V CB 2.009 34.147 31.823 0.524 0.000 0.990 314 V HN 0.837 nan 8.190 nan 0.000 0.430 315 T N 4.211 118.975 114.554 0.348 0.000 2.889 315 T HA 0.688 5.043 4.350 0.009 0.000 0.291 315 T C -0.329 174.602 174.700 0.385 0.000 0.995 315 T CA -0.524 61.777 62.100 0.335 0.000 1.092 315 T CB 0.985 69.975 68.868 0.203 0.000 0.954 315 T HN 0.330 nan 8.240 nan 0.000 0.506 316 L N 2.111 123.605 121.223 0.451 0.000 2.343 316 L HA 0.621 4.967 4.340 0.009 0.000 0.275 316 L C 0.958 178.084 176.870 0.426 0.000 1.056 316 L CA -1.255 53.800 54.840 0.358 0.000 0.804 316 L CB 1.170 43.381 42.059 0.254 0.000 1.203 316 L HN 0.947 nan 8.230 nan 0.000 0.440 317 A N 2.353 125.332 122.820 0.266 0.000 2.386 317 A HA 0.219 4.544 4.320 0.009 0.000 0.248 317 A C -0.127 177.572 177.584 0.192 0.000 1.082 317 A CA -0.530 51.658 52.037 0.251 0.000 0.789 317 A CB -0.018 19.045 19.000 0.104 0.000 1.025 317 A HN 0.747 nan 8.150 nan 0.000 0.490 318 N N 0.943 119.743 118.700 0.166 0.000 2.454 318 N HA 0.226 4.971 4.740 0.009 0.000 0.260 318 N C 0.478 176.015 175.510 0.045 0.000 1.218 318 N CA 0.738 53.815 53.050 0.045 0.000 0.904 318 N CB 0.747 39.236 38.487 0.003 0.000 1.065 318 N HN 0.787 nan 8.380 nan 0.000 0.462 319 S N 0.057 115.779 115.700 0.036 0.000 2.795 319 S HA 0.847 5.323 4.470 0.009 0.000 0.308 319 S C -0.108 174.488 174.600 -0.007 0.000 1.098 319 S CA -0.670 57.523 58.200 -0.012 0.000 0.934 319 S CB 1.575 64.743 63.200 -0.052 0.000 1.300 319 S HN 0.589 nan 8.310 nan 0.000 0.566 320 T N -2.103 112.448 114.554 -0.006 0.000 2.840 320 T HA 0.468 4.824 4.350 0.009 0.000 0.317 320 T C -0.106 174.620 174.700 0.042 0.000 1.401 320 T CA -0.947 61.167 62.100 0.024 0.000 1.028 320 T CB 1.057 69.960 68.868 0.058 0.000 1.317 320 T HN 0.431 nan 8.240 nan 0.000 0.495 321 N N 0.547 119.255 118.700 0.014 0.000 2.216 321 N HA -0.087 4.658 4.740 0.009 0.000 0.183 321 N C 1.579 177.110 175.510 0.036 0.000 1.017 321 N CA 1.095 54.149 53.050 0.007 0.000 0.861 321 N CB -0.223 38.258 38.487 -0.009 0.000 0.986 321 N HN 0.809 nan 8.380 nan 0.000 0.428 322 E N 1.227 121.456 120.200 0.048 0.000 2.130 322 E HA -0.187 4.168 4.350 0.009 0.000 0.196 322 E C 1.674 178.309 176.600 0.060 0.000 0.998 322 E CA 0.826 57.251 56.400 0.041 0.000 0.806 322 E CB -0.509 29.220 29.700 0.048 0.000 0.738 322 E HN 0.352 nan 8.360 nan 0.000 0.459 323 F N -0.101 119.840 119.950 -0.015 0.000 2.126 323 F HA -0.207 4.325 4.527 0.008 0.000 0.299 323 F C 1.903 177.692 175.800 -0.019 0.000 1.096 323 F CA 1.559 59.559 58.000 -0.001 0.000 1.255 323 F CB -0.505 38.505 39.000 0.017 0.000 0.997 323 F HN -0.036 nan 8.300 nan 0.000 0.479 324 V N 0.809 120.654 119.914 -0.115 0.000 2.223 324 V HA -0.322 3.804 4.120 0.009 0.000 0.244 324 V C 2.323 178.276 176.094 -0.235 0.000 1.045 324 V CA 2.364 64.534 62.300 -0.217 0.000 1.000 324 V CB -0.944 30.840 31.823 -0.064 0.000 0.635 324 V HN 0.331 nan 8.190 nan 0.000 0.445 325 E N -0.072 120.047 120.200 -0.136 0.000 2.086 325 E HA -0.294 4.061 4.350 0.009 0.000 0.205 325 E C 2.097 178.603 176.600 -0.156 0.000 1.027 325 E CA 2.227 58.557 56.400 -0.117 0.000 0.830 325 E CB -0.379 29.278 29.700 -0.071 0.000 0.751 325 E HN 0.570 nan 8.360 nan 0.000 0.456 326 I N 0.594 121.057 120.570 -0.178 0.000 2.145 326 I HA -0.325 3.851 4.170 0.009 0.000 0.244 326 I C 2.413 178.376 176.117 -0.256 0.000 1.075 326 I CA 1.121 62.307 61.300 -0.190 0.000 1.332 326 I CB -0.467 37.423 38.000 -0.183 0.000 1.033 326 I HN 0.035 nan 8.210 nan 0.000 0.410 327 V N 0.693 120.363 119.914 -0.408 0.000 2.392 327 V HA -0.242 3.884 4.120 0.009 0.000 0.249 327 V C 2.592 178.535 176.094 -0.252 0.000 1.059 327 V CA 1.658 63.725 62.300 -0.388 0.000 1.051 327 V CB -0.821 30.688 31.823 -0.524 0.000 0.658 327 V HN 0.374 nan 8.190 nan 0.000 0.455 328 R N 0.678 121.050 120.500 -0.214 0.000 2.092 328 R HA -0.013 4.332 4.340 0.009 0.000 0.231 328 R C 1.281 177.498 176.300 -0.139 0.000 1.119 328 R CA 0.920 56.921 56.100 -0.163 0.000 0.970 328 R CB -0.566 29.654 30.300 -0.133 0.000 0.864 328 R HN 0.544 nan 8.270 nan 0.000 0.440 329 N N 0.519 119.140 118.700 -0.131 0.000 2.279 329 N HA 0.134 4.880 4.740 0.009 0.000 0.226 329 N C -0.272 175.179 175.510 -0.099 0.000 1.126 329 N CA 0.015 53.003 53.050 -0.104 0.000 0.846 329 N CB 0.880 39.316 38.487 -0.085 0.000 1.050 329 N HN 0.079 nan 8.380 nan 0.000 0.502 330 A N 0.237 122.988 122.820 -0.115 0.000 2.279 330 A HA 0.377 4.703 4.320 0.009 0.000 0.303 330 A C 0.967 178.496 177.584 -0.091 0.000 1.108 330 A CA -0.369 51.608 52.037 -0.100 0.000 0.830 330 A CB 1.415 20.346 19.000 -0.115 0.000 1.106 330 A HN 0.127 nan 8.150 nan 0.000 0.493 331 E N -0.214 119.941 120.200 -0.075 0.000 2.099 331 E HA 0.024 4.380 4.350 0.009 0.000 0.191 331 E C -0.173 176.386 176.600 -0.069 0.000 0.962 331 E CA 1.045 57.404 56.400 -0.068 0.000 0.826 331 E CB 0.134 29.802 29.700 -0.053 0.000 0.788 331 E HN 0.882 nan 8.360 nan 0.000 0.461 332 N N -1.702 116.959 118.700 -0.065 0.000 2.774 332 N HA 0.189 4.934 4.740 0.009 0.000 0.264 332 N C 0.274 175.745 175.510 -0.065 0.000 1.415 332 N CA -0.624 52.389 53.050 -0.062 0.000 0.815 332 N CB 0.580 39.038 38.487 -0.047 0.000 1.514 332 N HN -0.187 nan 8.380 nan 0.000 0.523 333 L N -0.288 120.898 121.223 -0.062 0.000 1.997 333 L HA -0.249 4.097 4.340 0.009 0.000 0.216 333 L C 1.177 178.014 176.870 -0.055 0.000 1.074 333 L CA 1.887 56.688 54.840 -0.065 0.000 0.763 333 L CB -0.601 41.426 42.059 -0.054 0.000 0.890 333 L HN 0.635 nan 8.230 nan 0.000 0.434 334 D N -0.236 120.139 120.400 -0.041 0.000 2.106 334 D HA -0.281 4.365 4.640 0.009 0.000 0.191 334 D C 1.987 178.270 176.300 -0.028 0.000 0.997 334 D CA 1.903 55.885 54.000 -0.029 0.000 0.834 334 D CB -0.147 40.639 40.800 -0.024 0.000 0.956 334 D HN 0.498 nan 8.370 nan 0.000 0.448 335 E N 0.337 120.516 120.200 -0.035 0.000 2.106 335 E HA -0.166 4.190 4.350 0.009 0.000 0.192 335 E C 2.268 178.845 176.600 -0.038 0.000 0.984 335 E CA 0.319 56.698 56.400 -0.035 0.000 0.806 335 E CB -0.038 29.637 29.700 -0.041 0.000 0.750 335 E HN 0.060 nan 8.360 nan 0.000 0.458 336 L N 1.675 122.866 121.223 -0.054 0.000 2.042 336 L HA -0.207 4.139 4.340 0.009 0.000 0.210 336 L C 1.617 178.473 176.870 -0.023 0.000 1.076 336 L CA 2.026 56.829 54.840 -0.062 0.000 0.749 336 L CB -0.594 41.408 42.059 -0.095 0.000 0.893 336 L HN 0.130 nan 8.230 nan 0.000 0.432 337 D N -0.499 119.891 120.400 -0.016 0.000 2.120 337 D HA -0.208 4.438 4.640 0.009 0.000 0.191 337 D C 2.100 178.425 176.300 0.042 0.000 0.994 337 D CA 2.041 56.058 54.000 0.028 0.000 0.838 337 D CB -0.274 40.535 40.800 0.016 0.000 0.976 337 D HN 0.398 nan 8.370 nan 0.000 0.447 338 S N 0.753 116.463 115.700 0.018 0.000 2.372 338 S HA -0.205 4.270 4.470 0.009 0.000 0.227 338 S C 2.154 176.764 174.600 0.016 0.000 1.044 338 S CA 1.176 59.385 58.200 0.015 0.000 1.050 338 S CB -0.311 62.890 63.200 0.002 0.000 0.901 338 S HN 0.281 nan 8.310 nan 0.000 0.447 339 M N 0.777 120.381 119.600 0.006 0.000 2.144 339 M HA -0.099 4.386 4.480 0.009 0.000 0.260 339 M C 0.773 177.090 176.300 0.028 0.000 1.067 339 M CA 1.172 56.475 55.300 0.004 0.000 1.095 339 M CB -0.752 31.838 32.600 -0.017 0.000 1.365 339 M HN 0.204 nan 8.290 nan 0.000 0.406 340 L N 1.188 122.443 121.223 0.054 0.000 3.053 340 L HA -0.031 4.314 4.340 0.009 0.000 0.244 340 L C 0.153 177.065 176.870 0.070 0.000 1.430 340 L CA -0.043 54.855 54.840 0.096 0.000 1.143 340 L CB -0.850 41.311 42.059 0.170 0.000 1.539 340 L HN 0.069 nan 8.230 nan 0.000 0.442 341 E N 1.650 121.878 120.200 0.045 0.000 2.176 341 E HA 0.503 4.858 4.350 0.009 0.000 0.267 341 E C -0.456 176.162 176.600 0.029 0.000 0.893 341 E CA -0.421 55.998 56.400 0.031 0.000 0.761 341 E CB 1.376 31.088 29.700 0.020 0.000 1.133 341 E HN 0.120 nan 8.360 nan 0.000 0.409 350 S N 1.242 116.958 115.700 0.027 0.000 3.066 350 S HA -0.107 4.369 4.470 0.009 0.000 0.845 350 S C -0.079 174.544 174.600 0.038 0.000 0.957 350 S CA -0.344 57.873 58.200 0.028 0.000 1.344 350 S CB -1.695 61.524 63.200 0.031 0.000 0.987 350 S HN 0.767 nan 8.310 nan 0.000 0.359 351 V N 4.406 124.340 119.914 0.033 0.000 2.617 351 V HA 0.492 4.617 4.120 0.009 0.000 0.304 351 V C 1.314 177.478 176.094 0.116 0.000 1.040 351 V CA 0.940 63.276 62.300 0.061 0.000 1.149 351 V CB 0.395 32.227 31.823 0.014 0.000 0.914 351 V HN 1.354 nan 8.190 nan 0.000 0.487 352 T N 0.677 115.269 114.554 0.063 0.000 2.838 352 T HA 0.222 4.578 4.350 0.009 0.000 0.292 352 T C 1.132 175.603 174.700 -0.382 0.000 1.113 352 T CA -0.131 61.855 62.100 -0.190 0.000 1.008 352 T CB 1.239 70.029 68.868 -0.131 0.000 1.259 352 T HN 0.814 nan 8.240 nan 0.000 0.520 353 C N -1.640 117.057 119.300 -1.005 0.000 2.409 353 C HA 0.078 4.544 4.460 0.009 0.000 0.288 353 C C 1.727 176.450 174.990 -0.446 0.000 1.395 353 C CA -0.029 58.537 59.018 -0.754 0.000 1.792 353 C CB -2.151 25.072 27.740 -0.862 0.000 1.847 353 C HN 0.799 nan 8.230 nan 0.000 0.534 354 W N 1.047 122.280 121.300 -0.111 0.000 3.278 354 W HA 0.206 4.871 4.660 0.008 0.000 0.308 354 W C 2.296 178.821 176.519 0.010 0.000 1.253 354 W CA 0.163 57.495 57.345 -0.021 0.000 1.759 354 W CB 0.009 29.447 29.460 -0.037 0.000 1.093 354 W HN 0.159 nan 8.180 nan 0.000 0.648 355 S N 0.265 116.077 115.700 0.186 0.000 2.527 355 S HA -0.037 4.438 4.470 0.009 0.000 0.222 355 S C 0.646 175.324 174.600 0.130 0.000 0.985 355 S CA 0.520 58.810 58.200 0.151 0.000 0.921 355 S CB -0.189 63.080 63.200 0.116 0.000 0.772 355 S HN 0.202 nan 8.310 nan 0.000 0.529 356 Q N 0.224 120.104 119.800 0.134 0.000 2.418 356 Q HA 0.460 4.805 4.340 0.009 0.000 0.282 356 Q C -3.493 172.577 176.000 0.116 0.000 1.044 356 Q CA -2.564 53.296 55.803 0.095 0.000 0.813 356 Q CB 0.754 29.555 28.738 0.106 0.000 1.428 356 Q HN -0.073 nan 8.270 nan 0.000 0.402 357 P HA 0.294 nan 4.420 nan 0.000 0.271 357 P C -0.610 176.787 177.300 0.162 0.000 1.244 357 P CA -0.200 62.990 63.100 0.150 0.000 0.793 357 P CB 0.750 32.528 31.700 0.129 0.000 0.984 358 L N 0.649 121.993 121.223 0.201 0.000 2.562 358 L HA 0.351 4.696 4.340 0.009 0.000 0.266 358 L C -0.531 176.427 176.870 0.145 0.000 0.949 358 L CA -0.835 54.066 54.840 0.100 0.000 0.879 358 L CB 1.841 43.922 42.059 0.038 0.000 1.278 358 L HN 0.261 nan 8.230 nan 0.000 0.404 359 F N 3.648 123.530 119.950 -0.113 0.000 2.420 359 F HA 0.554 5.086 4.527 0.010 0.000 0.352 359 F C -0.980 174.665 175.800 -0.257 0.000 1.108 359 F CA -0.463 57.511 58.000 -0.043 0.000 1.162 359 F CB 0.571 39.587 39.000 0.026 0.000 1.118 359 F HN 0.113 nan 8.300 nan 0.000 0.510 360 F N 5.464 125.087 119.950 -0.544 0.000 2.507 360 F HA 0.473 5.005 4.527 0.009 0.000 0.328 360 F C -0.703 174.612 175.800 -0.808 0.000 1.136 360 F CA -1.014 56.648 58.000 -0.563 0.000 0.930 360 F CB 1.774 40.443 39.000 -0.552 0.000 1.166 360 F HN 0.049 nan 8.300 nan 0.000 0.436 361 V N 3.674 123.331 119.914 -0.428 0.000 2.364 361 V HA 0.152 4.278 4.120 0.009 0.000 0.272 361 V C 0.051 176.048 176.094 -0.163 0.000 1.036 361 V CA -0.801 61.282 62.300 -0.361 0.000 0.880 361 V CB 1.277 33.019 31.823 -0.135 0.000 0.991 361 V HN 0.746 nan 8.190 nan 0.000 0.460 362 N N 4.736 123.312 118.700 -0.207 0.000 2.508 362 N HA 0.193 4.939 4.740 0.009 0.000 0.253 362 N C 0.988 176.576 175.510 0.130 0.000 1.145 362 N CA -0.444 52.628 53.050 0.037 0.000 0.973 362 N CB 0.532 39.018 38.487 -0.002 0.000 1.305 362 N HN 0.673 nan 8.380 nan 0.000 0.506 363 L N 2.104 123.457 121.223 0.217 0.000 2.201 363 L HA -0.127 4.218 4.340 0.009 0.000 0.212 363 L C 2.563 179.523 176.870 0.150 0.000 1.105 363 L CA 0.466 55.371 54.840 0.108 0.000 0.775 363 L CB -0.473 41.696 42.059 0.184 0.000 0.913 363 L HN 0.541 nan 8.230 nan 0.000 0.440 364 S N 0.211 116.085 115.700 0.290 0.000 2.380 364 S HA -0.295 4.181 4.470 0.009 0.000 0.229 364 S C 2.078 176.737 174.600 0.098 0.000 1.043 364 S CA 2.042 60.366 58.200 0.207 0.000 1.038 364 S CB -0.053 63.315 63.200 0.280 0.000 0.872 364 S HN 0.421 nan 8.310 nan 0.000 0.456 365 K N 0.406 120.873 120.400 0.112 0.000 1.995 365 K HA -0.062 4.263 4.320 0.009 0.000 0.207 365 K C 2.456 179.064 176.600 0.014 0.000 1.041 365 K CA 1.649 57.963 56.287 0.044 0.000 0.942 365 K CB -0.635 31.888 32.500 0.037 0.000 0.731 365 K HN 0.507 nan 8.250 nan 0.000 0.439 366 S N -0.392 115.300 115.700 -0.014 0.000 2.400 366 S HA -0.149 4.327 4.470 0.009 0.000 0.232 366 S C 1.746 176.325 174.600 -0.035 0.000 1.025 366 S CA 1.904 60.071 58.200 -0.055 0.000 0.993 366 S CB -0.559 62.533 63.200 -0.181 0.000 0.808 366 S HN 0.618 nan 8.310 nan 0.000 0.478 367 T N -5.289 109.257 114.554 -0.014 0.000 3.080 367 T HA 0.611 4.967 4.350 0.009 0.000 0.280 367 T C 1.458 176.178 174.700 0.034 0.000 0.926 367 T CA 0.661 62.775 62.100 0.024 0.000 0.883 367 T CB 0.412 69.311 68.868 0.051 0.000 1.194 367 T HN 1.194 nan 8.240 nan 0.000 0.541 368 G N 1.556 110.377 108.800 0.036 0.000 2.490 368 G HA2 -0.265 3.700 3.960 0.009 0.000 0.214 368 G HA3 -0.265 3.700 3.960 0.009 0.000 0.214 368 G C 0.099 175.029 174.900 0.050 0.000 1.151 368 G CA -0.235 44.880 45.100 0.025 0.000 0.684 368 G HN 0.877 nan 8.290 nan 0.000 0.518 369 V N 2.299 122.261 119.914 0.080 0.000 2.720 369 V HA 0.330 4.455 4.120 0.009 0.000 0.307 369 V C 1.384 177.600 176.094 0.203 0.000 1.071 369 V CA 0.903 63.280 62.300 0.128 0.000 1.199 369 V CB 1.180 33.087 31.823 0.140 0.000 0.900 369 V HN 1.504 nan 8.190 nan 0.000 0.494 370 A N 4.621 127.573 122.820 0.220 0.000 3.091 370 A HA 0.572 4.897 4.320 0.009 0.000 0.264 370 A C 0.452 178.311 177.584 0.458 0.000 1.673 370 A CA -0.124 52.106 52.037 0.322 0.000 1.362 370 A CB -0.479 18.644 19.000 0.205 0.000 1.137 370 A HN 0.777 nan 8.150 nan 0.000 0.617 371 S N 0.155 116.120 115.700 0.442 0.000 2.546 371 S HA 0.546 5.022 4.470 0.009 0.000 0.272 371 S C -0.772 174.089 174.600 0.435 0.000 1.140 371 S CA -0.497 57.900 58.200 0.328 0.000 0.920 371 S CB 1.013 64.384 63.200 0.285 0.000 1.083 371 S HN 0.438 nan 8.310 nan 0.000 0.476 372 F N 2.630 122.754 119.950 0.290 0.000 2.411 372 F HA 0.377 4.910 4.527 0.010 0.000 0.355 372 F C 0.568 176.492 175.800 0.207 0.000 1.117 372 F CA -0.736 57.413 58.000 0.248 0.000 1.139 372 F CB 0.909 40.076 39.000 0.279 0.000 1.120 372 F HN 0.300 nan 8.300 nan 0.000 0.493 373 M N 7.110 126.891 119.600 0.301 0.000 2.069 373 M HA 0.299 4.785 4.480 0.009 0.000 0.349 373 M C -0.855 175.484 176.300 0.064 0.000 1.194 373 M CA -0.221 55.162 55.300 0.138 0.000 1.081 373 M CB 0.703 33.379 32.600 0.127 0.000 1.500 373 M HN 0.666 nan 8.290 nan 0.000 0.438 374 M N 4.540 124.152 119.600 0.021 0.000 2.367 374 M HA 0.464 4.949 4.480 0.009 0.000 0.339 374 M C -1.844 174.376 176.300 -0.133 0.000 1.177 374 M CA -0.698 54.443 55.300 -0.265 0.000 1.068 374 M CB 1.211 33.539 32.600 -0.454 0.000 1.602 374 M HN 0.666 nan 8.290 nan 0.000 0.457 375 L N 4.988 126.159 121.223 -0.087 0.000 2.330 375 L HA 0.724 5.069 4.340 0.009 0.000 0.271 375 L C -0.490 176.391 176.870 0.020 0.000 1.013 375 L CA -0.286 54.603 54.840 0.082 0.000 0.816 375 L CB 2.130 44.370 42.059 0.302 0.000 1.287 375 L HN 0.874 nan 8.230 nan 0.000 0.435 376 M N 1.077 120.710 119.600 0.056 0.000 2.644 376 M HA 0.709 5.194 4.480 0.009 0.000 0.273 376 M C -1.674 174.665 176.300 0.065 0.000 1.253 376 M CA -0.801 54.541 55.300 0.070 0.000 0.852 376 M CB 2.343 35.002 32.600 0.098 0.000 1.708 376 M HN 0.457 nan 8.290 nan 0.000 0.471 377 Q N 1.797 121.642 119.800 0.076 0.000 2.496 377 Q HA 0.865 5.211 4.340 0.009 0.000 0.286 377 Q C -1.204 174.835 176.000 0.065 0.000 1.103 377 Q CA -0.637 55.199 55.803 0.055 0.000 0.813 377 Q CB 1.650 30.440 28.738 0.086 0.000 1.444 377 Q HN 1.015 nan 8.270 nan 0.000 0.443 378 A N 1.762 124.604 122.820 0.036 0.000 2.425 378 A HA 0.380 4.705 4.320 0.009 0.000 0.242 378 A C -1.566 176.129 177.584 0.185 0.000 1.077 378 A CA -0.657 51.431 52.037 0.086 0.000 0.781 378 A CB -0.274 18.742 19.000 0.027 0.000 1.020 378 A HN 0.766 nan 8.150 nan 0.000 0.494 379 P HA -0.046 nan 4.420 nan 0.000 0.235 379 P C 1.392 178.756 177.300 0.107 0.000 1.177 379 P CA 0.221 63.415 63.100 0.158 0.000 0.785 379 P CB 0.090 31.875 31.700 0.142 0.000 0.885 380 L N 1.060 122.342 121.223 0.098 0.000 2.051 380 L HA -0.171 4.175 4.340 0.009 0.000 0.214 380 L C 2.142 179.069 176.870 0.094 0.000 1.076 380 L CA 2.325 57.219 54.840 0.090 0.000 0.758 380 L CB -1.773 40.362 42.059 0.127 0.000 0.890 380 L HN -0.054 nan 8.230 nan 0.000 0.433 381 T N 0.055 114.654 114.554 0.075 0.000 2.635 381 T HA -0.223 4.133 4.350 0.009 0.000 0.267 381 T C 1.586 176.309 174.700 0.038 0.000 1.040 381 T CA 2.029 64.159 62.100 0.050 0.000 1.156 381 T CB -0.586 68.289 68.868 0.012 0.000 0.863 381 T HN 0.467 nan 8.240 nan 0.000 0.430 382 N N 0.379 119.104 118.700 0.042 0.000 2.289 382 N HA -0.123 4.623 4.740 0.009 0.000 0.184 382 N C 1.675 177.211 175.510 0.042 0.000 1.016 382 N CA 0.948 54.021 53.050 0.038 0.000 0.872 382 N CB -0.373 38.148 38.487 0.057 0.000 0.973 382 N HN 0.532 nan 8.380 nan 0.000 0.433 383 H N 0.493 119.539 119.070 -0.041 0.000 2.372 383 H HA 0.090 4.652 4.556 0.009 0.000 0.301 383 H C 1.573 176.823 175.328 -0.129 0.000 1.065 383 H CA 0.876 56.876 56.048 -0.080 0.000 1.364 383 H CB 0.197 29.902 29.762 -0.094 0.000 1.406 383 H HN 0.048 nan 8.280 nan 0.000 0.521 384 I N 1.533 122.070 120.570 -0.054 0.000 2.233 384 I HA -0.176 4.000 4.170 0.009 0.000 0.243 384 I C 2.277 178.325 176.117 -0.114 0.000 1.093 384 I CA 0.941 62.163 61.300 -0.130 0.000 1.380 384 I CB -1.046 36.952 38.000 -0.003 0.000 1.067 384 I HN 0.324 nan 8.210 nan 0.000 0.413 385 E N 0.943 121.103 120.200 -0.068 0.000 2.153 385 E HA -0.183 4.172 4.350 0.009 0.000 0.194 385 E C 2.049 178.588 176.600 -0.103 0.000 0.988 385 E CA 1.639 57.993 56.400 -0.076 0.000 0.811 385 E CB -0.119 29.550 29.700 -0.052 0.000 0.746 385 E HN 0.500 nan 8.360 nan 0.000 0.466 386 S N 0.930 116.556 115.700 -0.122 0.000 2.603 386 S HA -0.039 4.437 4.470 0.009 0.000 0.229 386 S C 1.531 176.035 174.600 -0.159 0.000 0.972 386 S CA 0.344 58.467 58.200 -0.129 0.000 0.935 386 S CB -0.514 62.609 63.200 -0.128 0.000 0.769 386 S HN 0.435 nan 8.310 nan 0.000 0.536 387 I N -1.925 118.537 120.570 -0.180 0.000 3.597 387 I HA 0.388 4.564 4.170 0.009 0.000 0.323 387 I C 1.220 177.268 176.117 -0.115 0.000 1.535 387 I CA -0.826 60.377 61.300 -0.163 0.000 1.028 387 I CB 0.218 38.078 38.000 -0.233 0.000 1.354 387 I HN 0.089 nan 8.210 nan 0.000 0.544 388 R N 0.155 120.593 120.500 -0.104 0.000 2.285 388 R HA 0.013 4.358 4.340 0.009 0.000 0.213 388 R C 0.952 177.207 176.300 -0.076 0.000 1.068 388 R CA 1.182 57.229 56.100 -0.087 0.000 1.004 388 R CB -0.296 29.942 30.300 -0.104 0.000 0.873 388 R HN 0.326 nan 8.270 nan 0.000 0.467 389 E N 0.825 120.983 120.200 -0.071 0.000 2.400 389 E HA -0.045 4.311 4.350 0.009 0.000 0.195 389 E C 0.132 176.707 176.600 -0.041 0.000 1.012 389 E CA 0.437 56.803 56.400 -0.057 0.000 0.875 389 E CB 0.203 29.870 29.700 -0.055 0.000 0.859 389 E HN 0.229 nan 8.360 nan 0.000 0.498 390 D N 0.438 120.814 120.400 -0.041 0.000 2.870 390 D HA -0.019 4.626 4.640 0.009 0.000 0.241 390 D C 0.711 177.015 176.300 0.006 0.000 1.234 390 D CA 0.054 54.041 54.000 -0.021 0.000 0.844 390 D CB -0.110 40.671 40.800 -0.032 0.000 1.051 390 D HN -0.162 nan 8.370 nan 0.000 0.469 391 K N 0.415 120.817 120.400 0.003 0.000 2.091 391 K HA -0.315 4.010 4.320 0.009 0.000 0.225 391 K C 1.667 178.324 176.600 0.095 0.000 1.028 391 K CA 1.754 58.058 56.287 0.029 0.000 0.965 391 K CB -0.794 31.703 32.500 -0.004 0.000 0.786 391 K HN 0.267 nan 8.250 nan 0.000 0.459 392 E N 0.560 120.810 120.200 0.082 0.000 2.169 392 E HA -0.217 4.139 4.350 0.009 0.000 0.202 392 E C 2.107 178.823 176.600 0.194 0.000 1.016 392 E CA 1.759 58.242 56.400 0.138 0.000 0.817 392 E CB -0.151 29.603 29.700 0.090 0.000 0.736 392 E HN 0.378 nan 8.360 nan 0.000 0.462 393 R N -0.432 120.143 120.500 0.124 0.000 2.062 393 R HA -0.057 4.289 4.340 0.009 0.000 0.229 393 R C 2.435 178.823 176.300 0.147 0.000 1.128 393 R CA 1.159 57.325 56.100 0.109 0.000 0.960 393 R CB -0.329 29.997 30.300 0.044 0.000 0.855 393 R HN 0.220 nan 8.270 nan 0.000 0.432 394 L N 0.283 121.599 121.223 0.156 0.000 1.997 394 L HA -0.259 4.086 4.340 0.009 0.000 0.216 394 L C 2.450 179.570 176.870 0.417 0.000 1.074 394 L CA 1.798 56.788 54.840 0.250 0.000 0.763 394 L CB -0.745 41.464 42.059 0.249 0.000 0.890 394 L HN 0.234 nan 8.230 nan 0.000 0.434 395 F N 0.594 120.700 119.950 0.261 0.000 2.087 395 F HA -0.304 4.229 4.527 0.009 0.000 0.299 395 F C 2.633 178.573 175.800 0.234 0.000 1.100 395 F CA 2.011 60.180 58.000 0.282 0.000 1.226 395 F CB -0.503 38.598 39.000 0.168 0.000 0.983 395 F HN -0.055 nan 8.300 nan 0.000 0.479 396 S N -0.208 115.453 115.700 -0.064 0.000 2.399 396 S HA -0.191 4.285 4.470 0.009 0.000 0.231 396 S C 1.830 176.334 174.600 -0.160 0.000 1.022 396 S CA 1.171 59.242 58.200 -0.215 0.000 0.983 396 S CB -0.804 62.389 63.200 -0.011 0.000 0.803 396 S HN 0.531 nan 8.310 nan 0.000 0.480 397 F N 0.601 120.421 119.950 -0.216 0.000 2.325 397 F HA 0.093 4.625 4.527 0.009 0.000 0.299 397 F C 1.090 176.608 175.800 -0.470 0.000 1.090 397 F CA 1.101 58.888 58.000 -0.356 0.000 1.392 397 F CB -0.025 38.687 39.000 -0.480 0.000 1.053 397 F HN 0.170 nan 8.300 nan 0.000 0.521 398 F N -0.673 119.287 119.950 0.016 0.000 2.678 398 F HA 0.135 4.668 4.527 0.009 0.000 0.305 398 F C 2.165 177.817 175.800 -0.248 0.000 1.090 398 F CA -0.043 57.916 58.000 -0.068 0.000 1.272 398 F CB -0.371 38.777 39.000 0.246 0.000 1.060 398 F HN -0.049 nan 8.300 nan 0.000 0.576 399 Q N 1.831 121.475 119.800 -0.259 0.000 2.045 399 Q HA -0.197 4.148 4.340 0.009 0.000 0.206 399 Q C -0.914 174.969 176.000 -0.195 0.000 0.991 399 Q CA 2.286 57.853 55.803 -0.393 0.000 0.851 399 Q CB -1.019 27.344 28.738 -0.625 0.000 0.911 399 Q HN 0.185 nan 8.270 nan 0.000 0.418 400 P HA -0.197 nan 4.420 nan 0.000 0.213 400 P C 1.599 178.856 177.300 -0.070 0.000 1.170 400 P CA 2.436 65.509 63.100 -0.044 0.000 0.902 400 P CB -0.325 31.381 31.700 0.009 0.000 0.789 401 V N -2.890 116.807 119.914 -0.362 0.000 2.343 401 V HA -0.222 3.903 4.120 0.009 0.000 0.247 401 V C 2.290 178.172 176.094 -0.353 0.000 1.051 401 V CA 1.678 63.691 62.300 -0.479 0.000 1.036 401 V CB -1.945 29.508 31.823 -0.616 0.000 0.654 401 V HN 0.007 nan 8.190 nan 0.000 0.451 402 L N 0.397 121.434 121.223 -0.309 0.000 1.989 402 L HA -0.164 4.181 4.340 0.009 0.000 0.211 402 L C 2.901 179.645 176.870 -0.211 0.000 1.071 402 L CA 2.260 56.910 54.840 -0.317 0.000 0.749 402 L CB -0.983 40.965 42.059 -0.184 0.000 0.890 402 L HN 0.379 nan 8.230 nan 0.000 0.431 403 N N 0.291 118.923 118.700 -0.112 0.000 2.043 403 N HA -0.229 4.517 4.740 0.009 0.000 0.193 403 N C 1.801 177.279 175.510 -0.053 0.000 1.037 403 N CA 1.332 54.346 53.050 -0.061 0.000 0.851 403 N CB -0.298 38.183 38.487 -0.010 0.000 1.027 403 N HN 0.108 nan 8.380 nan 0.000 0.422 404 K N 1.453 121.855 120.400 0.003 0.000 2.089 404 K HA -0.020 4.306 4.320 0.009 0.000 0.210 404 K C 1.953 178.533 176.600 -0.033 0.000 1.048 404 K CA 1.002 57.324 56.287 0.058 0.000 0.926 404 K CB -0.549 32.117 32.500 0.277 0.000 0.714 404 K HN 0.238 nan 8.250 nan 0.000 0.448 405 I N -0.012 120.471 120.570 -0.144 0.000 2.286 405 I HA -0.271 3.904 4.170 0.009 0.000 0.248 405 I C 2.044 178.041 176.117 -0.200 0.000 1.115 405 I CA 0.912 62.068 61.300 -0.240 0.000 1.392 405 I CB -0.266 37.455 38.000 -0.464 0.000 1.065 405 I HN 0.207 nan 8.210 nan 0.000 0.418 406 M N 0.222 119.711 119.600 -0.185 0.000 2.254 406 M HA -0.164 4.322 4.480 0.009 0.000 0.265 406 M C 2.247 178.510 176.300 -0.062 0.000 1.066 406 M CA 1.532 56.742 55.300 -0.149 0.000 1.123 406 M CB -0.992 31.511 32.600 -0.161 0.000 1.388 406 M HN 0.162 nan 8.290 nan 0.000 0.425 407 K N -0.243 120.129 120.400 -0.047 0.000 2.025 407 K HA -0.114 4.212 4.320 0.009 0.000 0.207 407 K C 1.945 178.536 176.600 -0.014 0.000 1.049 407 K CA 1.399 57.676 56.287 -0.018 0.000 0.933 407 K CB 0.028 32.523 32.500 -0.008 0.000 0.714 407 K HN 0.306 nan 8.250 nan 0.000 0.438 408 C N 0.813 120.098 119.300 -0.026 0.000 2.449 408 C HA 0.032 4.498 4.460 0.009 0.000 0.283 408 C C 1.545 176.526 174.990 -0.016 0.000 1.453 408 C CA 0.319 59.325 59.018 -0.020 0.000 1.779 408 C CB -0.731 26.993 27.740 -0.027 0.000 1.779 408 C HN 0.432 nan 8.230 nan 0.000 0.546 409 L N 0.678 121.892 121.223 -0.015 0.000 3.017 409 L HA 0.177 4.522 4.340 0.009 0.000 0.255 409 L C -0.480 176.436 176.870 0.076 0.000 1.247 409 L CA 0.094 54.953 54.840 0.033 0.000 1.038 409 L CB -0.376 41.705 42.059 0.036 0.000 1.380 409 L HN 0.291 nan 8.230 nan 0.000 0.548 410 D N 0.175 120.601 120.400 0.043 0.000 2.746 410 D HA -0.169 4.477 4.640 0.009 0.000 0.241 410 D C 0.156 176.489 176.300 0.056 0.000 1.140 410 D CA 0.903 54.929 54.000 0.043 0.000 0.707 410 D CB -0.914 39.911 40.800 0.042 0.000 1.034 410 D HN 0.385 nan 8.370 nan 0.000 0.423 411 S N -1.123 114.603 115.700 0.043 0.000 2.880 411 S HA 0.603 5.078 4.470 0.009 0.000 0.308 411 S C -0.957 173.652 174.600 0.015 0.000 1.195 411 S CA -0.631 57.596 58.200 0.044 0.000 0.866 411 S CB 1.910 65.160 63.200 0.083 0.000 1.254 411 S HN 0.151 nan 8.310 nan 0.000 0.571 412 E N 0.521 120.727 120.200 0.009 0.000 2.355 412 E HA 0.408 4.764 4.350 0.009 0.000 0.261 412 E C -1.272 175.323 176.600 -0.008 0.000 0.943 412 E CA -0.933 55.469 56.400 0.004 0.000 0.806 412 E CB 0.531 30.239 29.700 0.013 0.000 1.286 412 E HN 0.516 nan 8.360 nan 0.000 0.424 413 D N 0.451 120.855 120.400 0.007 0.000 2.370 413 D HA 0.010 4.656 4.640 0.009 0.000 0.235 413 D C -0.423 175.896 176.300 0.032 0.000 1.228 413 D CA 0.280 54.292 54.000 0.020 0.000 0.884 413 D CB 0.531 41.358 40.800 0.045 0.000 1.201 413 D HN -0.029 nan 8.370 nan 0.000 0.456 414 V N 2.064 122.025 119.914 0.077 0.000 2.498 414 V HA 0.219 4.344 4.120 0.009 0.000 0.279 414 V C 0.738 176.940 176.094 0.181 0.000 1.048 414 V CA -0.559 61.820 62.300 0.131 0.000 0.967 414 V CB 0.889 32.870 31.823 0.263 0.000 0.988 414 V HN 0.284 nan 8.190 nan 0.000 0.473 415 I N 3.412 124.044 120.570 0.104 0.000 2.365 415 I HA 0.214 4.390 4.170 0.009 0.000 0.291 415 I C 0.177 176.254 176.117 -0.067 0.000 1.004 415 I CA -0.300 61.028 61.300 0.047 0.000 1.311 415 I CB 1.276 39.292 38.000 0.027 0.000 1.401 415 I HN 0.608 nan 8.210 nan 0.000 0.491 416 D N 6.067 126.349 120.400 -0.195 0.000 2.435 416 D HA 0.179 4.825 4.640 0.009 0.000 0.230 416 D C 0.507 176.647 176.300 -0.266 0.000 1.215 416 D CA -0.108 53.596 54.000 -0.493 0.000 0.947 416 D CB 0.606 41.002 40.800 -0.672 0.000 1.048 416 D HN 0.684 nan 8.370 nan 0.000 0.512 417 G N 3.602 112.268 108.800 -0.224 0.000 4.757 417 G HA2 0.115 4.081 3.960 0.009 0.000 0.303 417 G HA3 0.115 4.081 3.960 0.009 0.000 0.303 417 G C 1.096 175.893 174.900 -0.172 0.000 1.318 417 G CA -0.328 44.683 45.100 -0.149 0.000 1.020 417 G HN 0.449 nan 8.290 nan 0.000 0.589 418 M N -0.552 118.929 119.600 -0.198 0.000 2.254 418 M HA 0.129 4.615 4.480 0.009 0.000 0.265 418 M C 1.717 177.953 176.300 -0.107 0.000 1.066 418 M CA 0.878 56.071 55.300 -0.178 0.000 1.123 418 M CB 0.262 32.759 32.600 -0.171 0.000 1.388 418 M HN 0.128 nan 8.290 nan 0.000 0.425 419 R N 1.303 121.755 120.500 -0.081 0.000 3.559 419 R HA 0.255 4.600 4.340 0.009 0.000 0.273 419 R C -2.302 173.981 176.300 -0.028 0.000 1.423 419 R CA -1.715 54.360 56.100 -0.041 0.000 1.581 419 R CB 0.111 30.391 30.300 -0.033 0.000 1.338 419 R HN -0.062 nan 8.270 nan 0.000 0.667 420 P HA -0.209 nan 4.420 nan 0.000 0.242 420 P C -0.226 177.075 177.300 0.001 0.000 1.069 420 P CA 0.740 63.841 63.100 0.002 0.000 0.793 420 P CB 0.204 31.925 31.700 0.036 0.000 0.679 421 I N 0.920 121.488 120.570 -0.005 0.000 4.338 421 I HA 0.120 4.296 4.170 0.009 0.000 0.329 421 I C 0.917 177.036 176.117 0.003 0.000 1.378 421 I CA -0.070 61.229 61.300 -0.002 0.000 1.170 421 I CB -1.155 36.841 38.000 -0.007 0.000 1.206 421 I HN 0.639 nan 8.210 nan 0.000 0.432 422 E N 2.017 122.221 120.200 0.006 0.000 9.118 422 E HA -0.319 4.037 4.350 0.009 0.000 0.465 422 E C -0.514 176.091 176.600 0.009 0.000 1.357 422 E CA 1.177 57.584 56.400 0.012 0.000 2.356 422 E CB -0.225 29.485 29.700 0.016 0.000 1.026 422 E HN 0.547 nan 8.360 nan 0.000 0.393 423 N N 1.728 120.435 118.700 0.012 0.000 4.251 423 N HA 0.087 4.833 4.740 0.009 0.000 0.189 423 N C -0.043 175.475 175.510 0.014 0.000 1.037 423 N CA 0.025 53.081 53.050 0.012 0.000 1.139 423 N CB 0.579 39.072 38.487 0.011 0.000 1.614 423 N HN 0.445 nan 8.380 nan 0.000 0.802 424 I N 1.475 122.052 120.570 0.012 0.000 2.584 424 I HA 0.009 4.184 4.170 0.009 0.000 0.255 424 I C 1.944 178.067 176.117 0.010 0.000 1.145 424 I CA 0.710 62.016 61.300 0.011 0.000 1.462 424 I CB -0.025 37.980 38.000 0.008 0.000 1.102 424 I HN 0.640 nan 8.210 nan 0.000 0.433 425 A N 1.203 124.029 122.820 0.010 0.000 2.207 425 A HA -0.051 4.275 4.320 0.009 0.000 0.205 425 A C 0.212 177.803 177.584 0.011 0.000 1.310 425 A CA 0.656 52.699 52.037 0.010 0.000 0.926 425 A CB -0.972 18.034 19.000 0.010 0.000 0.778 425 A HN 0.370 nan 8.150 nan 0.000 0.497 426 N N -0.046 118.662 118.700 0.013 0.000 2.706 426 N HA 0.495 5.240 4.740 0.009 0.000 0.240 426 N C 0.442 175.959 175.510 0.012 0.000 1.039 426 N CA 0.553 53.612 53.050 0.015 0.000 0.888 426 N CB 1.640 40.139 38.487 0.021 0.000 1.128 426 N HN 0.250 nan 8.380 nan 0.000 0.512 427 A N 1.579 124.403 122.820 0.006 0.000 2.074 427 A HA 0.221 4.546 4.320 0.009 0.000 0.200 427 A C 0.779 178.359 177.584 -0.007 0.000 1.335 427 A CA 0.286 52.322 52.037 -0.002 0.000 0.922 427 A CB 0.283 19.280 19.000 -0.004 0.000 0.972 427 A HN 0.385 nan 8.150 nan 0.000 0.475 428 N N 0.414 119.114 118.700 0.001 0.000 2.646 428 N HA 0.280 5.026 4.740 0.009 0.000 0.303 428 N C -1.576 173.943 175.510 0.015 0.000 1.921 428 N CA 0.007 53.059 53.050 0.002 0.000 0.872 428 N CB 0.485 38.971 38.487 -0.001 0.000 1.327 428 N HN 0.233 nan 8.380 nan 0.000 0.492 429 K N 0.892 121.305 120.400 0.021 0.000 2.601 429 K HA 0.351 4.677 4.320 0.009 0.000 0.249 429 K C -2.804 173.815 176.600 0.031 0.000 0.966 429 K CA -1.631 54.670 56.287 0.024 0.000 0.827 429 K CB 2.611 35.126 32.500 0.024 0.000 1.178 429 K HN 0.026 nan 8.250 nan 0.000 0.437 430 P HA -0.001 nan 4.420 nan 0.000 0.263 430 P C -0.440 176.905 177.300 0.075 0.000 1.195 430 P CA -0.213 62.883 63.100 -0.006 0.000 0.762 430 P CB 0.735 32.260 31.700 -0.293 0.000 0.799 431 V N 5.696 125.704 119.914 0.157 0.000 2.334 431 V HA 0.108 4.234 4.120 0.009 0.000 0.281 431 V C 0.537 176.761 176.094 0.217 0.000 1.016 431 V CA -0.825 61.556 62.300 0.136 0.000 0.832 431 V CB 1.270 33.130 31.823 0.062 0.000 0.999 431 V HN 0.407 nan 8.190 nan 0.000 0.439 432 L N 7.206 128.520 121.223 0.152 0.000 2.433 432 L HA 0.357 4.703 4.340 0.009 0.000 0.284 432 L C 1.394 178.117 176.870 -0.244 0.000 1.120 432 L CA 0.639 55.445 54.840 -0.057 0.000 0.879 432 L CB 0.207 42.208 42.059 -0.097 0.000 1.232 432 L HN 0.459 nan 8.230 nan 0.000 0.454 433 R N 2.967 123.246 120.500 -0.370 0.000 2.173 433 R HA 0.207 4.553 4.340 0.009 0.000 0.208 433 R C 0.227 176.230 176.300 -0.494 0.000 1.035 433 R CA 0.331 56.084 56.100 -0.578 0.000 1.004 433 R CB -0.393 29.139 30.300 -1.280 0.000 0.917 433 R HN 0.815 nan 8.270 nan 0.000 0.462 434 N N -0.443 118.014 118.700 -0.406 0.000 2.935 434 N HA 0.195 4.941 4.740 0.009 0.000 0.248 434 N C -1.641 173.694 175.510 -0.292 0.000 1.276 434 N CA -0.417 52.468 53.050 -0.276 0.000 0.906 434 N CB 1.552 39.929 38.487 -0.183 0.000 1.564 434 N HN -0.182 nan 8.380 nan 0.000 0.500 435 I N 2.749 123.167 120.570 -0.253 0.000 2.509 435 I HA 0.511 4.686 4.170 0.009 0.000 0.293 435 I C -0.603 175.335 176.117 -0.298 0.000 1.020 435 I CA -0.740 60.349 61.300 -0.352 0.000 1.088 435 I CB 2.051 39.889 38.000 -0.270 0.000 1.267 435 I HN 0.382 nan 8.210 nan 0.000 0.430 436 I N 6.168 126.513 120.570 -0.376 0.000 2.478 436 I HA 0.432 4.607 4.170 0.009 0.000 0.287 436 I C -0.585 175.361 176.117 -0.285 0.000 1.042 436 I CA -0.777 60.357 61.300 -0.276 0.000 1.067 436 I CB 1.999 39.845 38.000 -0.256 0.000 1.233 436 I HN 0.163 nan 8.210 nan 0.000 0.431 437 V N 3.887 123.674 119.914 -0.212 0.000 2.850 437 V HA 0.486 4.612 4.120 0.009 0.000 0.315 437 V C 0.572 176.560 176.094 -0.176 0.000 1.064 437 V CA -0.591 61.599 62.300 -0.182 0.000 0.979 437 V CB 1.847 33.588 31.823 -0.137 0.000 1.039 437 V HN 0.913 nan 8.190 nan 0.000 0.452 438 S N 1.524 117.136 115.700 -0.148 0.000 2.602 438 S HA 0.273 4.749 4.470 0.009 0.000 0.257 438 S C 0.373 174.780 174.600 -0.321 0.000 1.250 438 S CA 0.422 58.483 58.200 -0.232 0.000 0.986 438 S CB 0.339 63.528 63.200 -0.020 0.000 1.040 438 S HN 0.866 nan 8.310 nan 0.000 0.562 439 N N -2.360 116.017 118.700 -0.539 0.000 1.975 439 N HA 0.176 4.922 4.740 0.009 0.000 0.220 439 N C 0.041 175.372 175.510 -0.299 0.000 1.413 439 N CA -0.316 52.512 53.050 -0.370 0.000 0.722 439 N CB -0.295 37.968 38.487 -0.373 0.000 1.151 439 N HN 0.661 nan 8.380 nan 0.000 0.557 440 W N 0.431 121.713 121.300 -0.030 0.000 2.342 440 W HA -0.156 4.510 4.660 0.010 0.000 0.297 440 W C 2.480 178.975 176.519 -0.041 0.000 1.213 440 W CA 1.694 59.021 57.345 -0.029 0.000 1.251 440 W CB -0.782 28.655 29.460 -0.039 0.000 1.136 440 W HN 0.182 nan 8.180 nan 0.000 0.526 441 T N -0.932 113.707 114.554 0.141 0.000 2.881 441 T HA -0.127 4.229 4.350 0.009 0.000 0.270 441 T C 1.579 176.300 174.700 0.035 0.000 1.068 441 T CA 1.213 63.347 62.100 0.058 0.000 1.131 441 T CB -0.273 68.605 68.868 0.017 0.000 0.871 441 T HN 0.237 nan 8.240 nan 0.000 0.479 442 R N 0.645 121.152 120.500 0.012 0.000 2.308 442 R HA 0.236 4.581 4.340 0.009 0.000 0.202 442 R C 0.327 176.625 176.300 -0.003 0.000 0.898 442 R CA -0.008 56.086 56.100 -0.009 0.000 1.046 442 R CB 0.198 30.475 30.300 -0.038 0.000 1.026 442 R HN 0.330 nan 8.270 nan 0.000 0.512 443 D N 2.732 123.147 120.400 0.024 0.000 2.344 443 D HA 0.034 4.680 4.640 0.009 0.000 0.253 443 D C -1.386 174.955 176.300 0.068 0.000 1.255 443 D CA -2.149 51.886 54.000 0.058 0.000 0.894 443 D CB 1.384 42.244 40.800 0.100 0.000 1.067 443 D HN -0.019 nan 8.370 nan 0.000 0.492 444 P HA -0.191 nan 4.420 nan 0.000 0.220 444 P C 0.491 177.621 177.300 -0.282 0.000 1.144 444 P CA 1.087 64.084 63.100 -0.171 0.000 0.800 444 P CB -0.053 31.478 31.700 -0.282 0.000 0.772 445 Y N -0.229 120.119 120.300 0.079 0.000 2.532 445 Y HA 0.115 4.670 4.550 0.009 0.000 0.283 445 Y C 2.189 178.158 175.900 0.116 0.000 1.181 445 Y CA 0.488 58.642 58.100 0.090 0.000 1.256 445 Y CB 0.094 38.606 38.460 0.088 0.000 1.112 445 Y HN 0.152 nan 8.280 nan 0.000 0.521 446 S N -1.356 114.469 115.700 0.209 0.000 3.265 446 S HA 0.142 4.617 4.470 0.009 0.000 0.259 446 S C 0.634 175.298 174.600 0.107 0.000 1.089 446 S CA -0.421 57.892 58.200 0.188 0.000 0.811 446 S CB 0.134 63.540 63.200 0.343 0.000 0.858 446 S HN 0.181 nan 8.310 nan 0.000 0.452 447 R N 2.256 122.818 120.500 0.103 0.000 3.158 447 R HA 0.059 4.404 4.340 0.009 0.000 0.244 447 R C 0.539 176.852 176.300 0.021 0.000 0.900 447 R CA 0.650 56.788 56.100 0.063 0.000 0.618 447 R CB -2.133 28.201 30.300 0.056 0.000 1.061 447 R HN 1.276 nan 8.270 nan 0.000 0.471 448 G N -2.128 106.683 108.800 0.020 0.000 2.408 448 G HA2 0.216 4.181 3.960 0.009 0.000 0.682 448 G HA3 0.216 4.181 3.960 0.009 0.000 0.682 448 G C 0.257 175.083 174.900 -0.123 0.000 1.303 448 G CA -0.282 44.756 45.100 -0.102 0.000 0.966 448 G HN 0.426 nan 8.290 nan 0.000 0.560 449 A N -0.907 121.744 122.820 -0.282 0.000 1.849 449 A HA 0.540 4.865 4.320 0.009 0.000 0.214 449 A C 1.462 178.908 177.584 -0.229 0.000 1.269 449 A CA 2.821 54.641 52.037 -0.360 0.000 0.605 449 A CB -0.321 18.343 19.000 -0.560 0.000 0.937 449 A HN 2.108 nan 8.150 nan 0.000 0.461 450 Y N -4.047 116.139 120.300 -0.189 0.000 2.922 450 Y HA 0.503 5.059 4.550 0.009 0.000 0.294 450 Y C 0.076 175.906 175.900 -0.117 0.000 0.979 450 Y CA -0.413 57.600 58.100 -0.145 0.000 1.228 450 Y CB -0.546 37.835 38.460 -0.133 0.000 1.425 450 Y HN 0.201 nan 8.280 nan 0.000 0.588 451 S N 0.426 115.986 115.700 -0.234 0.000 3.152 451 S HA 0.246 4.722 4.470 0.009 0.000 0.857 451 S C 0.063 174.666 174.600 0.005 0.000 1.044 451 S CA 0.118 58.224 58.200 -0.156 0.000 1.231 451 S CB -0.838 62.298 63.200 -0.107 0.000 0.871 451 S HN 1.275 nan 8.310 nan 0.000 0.252 452 A N 2.442 125.248 122.820 -0.023 0.000 3.540 452 A HA 0.897 5.223 4.320 0.009 0.000 0.180 452 A C -0.234 177.314 177.584 -0.060 0.000 1.231 452 A CA -0.186 51.864 52.037 0.021 0.000 0.873 452 A CB 0.865 19.898 19.000 0.056 0.000 1.548 452 A HN 1.243 nan 8.150 nan 0.000 0.570 453 C N -0.243 119.015 119.300 -0.069 0.000 2.379 453 C HA 0.660 5.126 4.460 0.009 0.000 0.323 453 C C -0.218 174.877 174.990 0.175 0.000 1.262 453 C CA -0.565 58.434 59.018 -0.031 0.000 1.581 453 C CB -0.674 27.030 27.740 -0.060 0.000 2.221 453 C HN 0.563 nan 8.230 nan 0.000 0.497 454 F N 3.308 123.251 119.950 -0.011 0.000 2.380 454 F HA 0.405 4.937 4.527 0.009 0.000 0.319 454 F C -1.268 174.523 175.800 -0.015 0.000 1.113 454 F CA -2.050 55.940 58.000 -0.018 0.000 1.056 454 F CB 1.030 40.010 39.000 -0.034 0.000 1.289 454 F HN 0.354 nan 8.300 nan 0.000 0.515 461 D N 0.807 121.173 120.400 -0.056 0.000 2.149 461 D HA -0.142 4.503 4.640 0.009 0.000 0.198 461 D C 2.054 178.286 176.300 -0.113 0.000 0.990 461 D CA 1.640 55.596 54.000 -0.073 0.000 0.839 461 D CB -0.090 40.667 40.800 -0.072 0.000 0.948 461 D HN 0.282 nan 8.370 nan 0.000 0.460 462 M N 0.321 119.842 119.600 -0.131 0.000 2.066 462 M HA -0.140 4.345 4.480 0.009 0.000 0.259 462 M C 2.411 178.616 176.300 -0.160 0.000 1.074 462 M CA 0.838 56.028 55.300 -0.184 0.000 1.114 462 M CB -0.755 31.747 32.600 -0.164 0.000 1.306 462 M HN -0.072 nan 8.290 nan 0.000 0.411 463 V N 0.187 120.031 119.914 -0.116 0.000 2.311 463 V HA -0.325 3.800 4.120 0.009 0.000 0.256 463 V C 2.496 178.530 176.094 -0.099 0.000 1.077 463 V CA 2.039 64.275 62.300 -0.106 0.000 1.067 463 V CB -1.142 30.640 31.823 -0.069 0.000 0.659 463 V HN 0.280 nan 8.190 nan 0.000 0.451 464 V N -0.027 119.834 119.914 -0.088 0.000 2.244 464 V HA -0.241 3.884 4.120 0.009 0.000 0.244 464 V C 2.713 178.748 176.094 -0.099 0.000 1.042 464 V CA 2.103 64.359 62.300 -0.074 0.000 1.006 464 V CB -1.287 30.500 31.823 -0.059 0.000 0.641 464 V HN 0.577 nan 8.190 nan 0.000 0.446 465 A N -0.558 122.177 122.820 -0.143 0.000 1.948 465 A HA -0.245 4.080 4.320 0.009 0.000 0.220 465 A C 2.231 179.675 177.584 -0.234 0.000 1.177 465 A CA 2.271 54.195 52.037 -0.189 0.000 0.636 465 A CB -0.436 18.410 19.000 -0.257 0.000 0.815 465 A HN 0.450 nan 8.150 nan 0.000 0.449 466 M N 0.039 119.490 119.600 -0.248 0.000 2.115 466 M HA -0.074 4.411 4.480 0.009 0.000 0.261 466 M C 2.432 178.711 176.300 -0.035 0.000 1.079 466 M CA 1.830 56.989 55.300 -0.235 0.000 1.143 466 M CB -1.543 30.911 32.600 -0.243 0.000 1.332 466 M HN 0.608 nan 8.290 nan 0.000 0.421 467 S N 0.325 115.994 115.700 -0.051 0.000 2.528 467 S HA -0.080 4.395 4.470 0.009 0.000 0.244 467 S C 1.249 175.857 174.600 0.012 0.000 0.982 467 S CA 1.002 59.194 58.200 -0.013 0.000 0.953 467 S CB -0.602 62.580 63.200 -0.032 0.000 0.754 467 S HN 0.451 nan 8.310 nan 0.000 0.529 468 N N 1.023 119.731 118.700 0.014 0.000 2.273 468 N HA 0.259 5.004 4.740 0.009 0.000 0.192 468 N C 0.909 176.464 175.510 0.074 0.000 1.132 468 N CA 0.735 53.801 53.050 0.028 0.000 0.887 468 N CB 0.820 39.308 38.487 0.001 0.000 1.048 468 N HN 0.601 nan 8.380 nan 0.000 0.490 469 G N 1.880 110.763 108.800 0.138 0.000 2.787 469 G HA2 -0.290 3.675 3.960 0.009 0.000 0.685 469 G HA3 -0.290 3.675 3.960 0.009 0.000 0.685 469 G C 0.453 175.486 174.900 0.223 0.000 1.437 469 G CA 0.154 45.422 45.100 0.279 0.000 0.872 469 G HN 0.223 nan 8.290 nan 0.000 0.566 470 Q N 0.278 120.302 119.800 0.373 0.000 2.030 470 Q HA 0.090 4.435 4.340 0.009 0.000 0.204 470 Q C 1.306 177.375 176.000 0.115 0.000 0.986 470 Q CA 3.375 59.302 55.803 0.206 0.000 0.843 470 Q CB -0.034 28.834 28.738 0.217 0.000 0.904 470 Q HN 1.082 nan 8.270 nan 0.000 0.420 471 D N -3.815 116.654 120.400 0.114 0.000 3.236 471 D HA 0.143 4.789 4.640 0.009 0.000 0.325 471 D C -0.004 176.345 176.300 0.083 0.000 1.352 471 D CA 0.050 54.096 54.000 0.077 0.000 0.979 471 D CB -0.234 40.600 40.800 0.057 0.000 1.410 471 D HN -0.050 nan 8.370 nan 0.000 0.588 472 S N -1.710 114.033 115.700 0.072 0.000 2.607 472 S HA 0.103 4.578 4.470 0.009 0.000 0.224 472 S C 0.961 175.658 174.600 0.161 0.000 0.969 472 S CA 0.022 58.288 58.200 0.111 0.000 0.927 472 S CB -0.333 62.929 63.200 0.104 0.000 0.772 472 S HN 0.400 nan 8.310 nan 0.000 0.533 473 R N 0.273 120.818 120.500 0.075 0.000 2.350 473 R HA 0.428 4.773 4.340 0.009 0.000 0.199 473 R C 0.216 176.552 176.300 0.060 0.000 0.876 473 R CA 0.125 56.246 56.100 0.036 0.000 1.062 473 R CB 0.021 30.232 30.300 -0.148 0.000 1.263 473 R HN 0.411 nan 8.270 nan 0.000 0.641 474 I N 4.462 125.050 120.570 0.029 0.000 2.256 474 I HA 0.155 4.330 4.170 0.009 0.000 0.294 474 I C -0.045 175.999 176.117 -0.122 0.000 1.127 474 I CA -0.256 61.017 61.300 -0.045 0.000 1.247 474 I CB 0.233 38.256 38.000 0.038 0.000 1.460 474 I HN -0.184 nan 8.210 nan 0.000 0.511 475 R N 5.297 125.680 120.500 -0.194 0.000 2.782 475 R HA 0.686 5.032 4.340 0.009 0.000 0.258 475 R C -1.071 174.970 176.300 -0.432 0.000 1.055 475 R CA -0.831 55.193 56.100 -0.126 0.000 1.065 475 R CB 1.193 31.484 30.300 -0.015 0.000 1.172 475 R HN 0.147 nan 8.270 nan 0.000 0.510 476 F N -0.803 119.148 119.950 0.002 0.000 2.565 476 F HA 0.707 5.240 4.527 0.009 0.000 0.313 476 F C 0.145 175.906 175.800 -0.065 0.000 1.091 476 F CA -0.799 57.199 58.000 -0.004 0.000 0.915 476 F CB 2.140 41.135 39.000 -0.008 0.000 1.208 476 F HN 0.669 nan 8.300 nan 0.000 0.453 477 A N 1.013 123.891 122.820 0.098 0.000 2.475 477 A HA 1.021 5.346 4.320 0.009 0.000 0.281 477 A C -0.237 177.319 177.584 -0.046 0.000 1.263 477 A CA -0.485 51.543 52.037 -0.014 0.000 0.776 477 A CB 1.517 20.505 19.000 -0.021 0.000 1.347 477 A HN 1.790 nan 8.150 nan 0.000 0.443 478 G N -1.029 107.729 108.800 -0.070 0.000 2.406 478 G HA2 0.356 4.322 3.960 0.009 0.000 0.680 478 G HA3 0.356 4.322 3.960 0.009 0.000 0.680 478 G C 0.005 174.859 174.900 -0.077 0.000 1.338 478 G CA 0.598 45.698 45.100 -0.000 0.000 0.941 478 G HN 1.683 nan 8.290 nan 0.000 0.633 479 E N -0.283 119.945 120.200 0.047 0.000 2.171 479 E HA -0.282 4.074 4.350 0.009 0.000 0.197 479 E C 1.717 178.305 176.600 -0.020 0.000 0.997 479 E CA 2.376 58.766 56.400 -0.017 0.000 0.810 479 E CB -0.345 29.345 29.700 -0.016 0.000 0.738 479 E HN 0.922 nan 8.360 nan 0.000 0.467 480 H N 0.151 119.205 119.070 -0.027 0.000 2.547 480 H HA 0.143 4.704 4.556 0.009 0.000 0.266 480 H C 0.877 176.174 175.328 -0.052 0.000 0.988 480 H CA 1.275 57.303 56.048 -0.034 0.000 1.147 480 H CB -0.254 29.503 29.762 -0.008 0.000 1.365 480 H HN 0.346 nan 8.280 nan 0.000 0.589 481 T N -1.770 112.506 114.554 -0.464 0.000 3.174 481 T HA 0.387 4.742 4.350 0.009 0.000 0.269 481 T C 0.246 174.841 174.700 -0.174 0.000 1.017 481 T CA -0.466 61.429 62.100 -0.342 0.000 0.899 481 T CB -0.448 68.201 68.868 -0.366 0.000 1.077 481 T HN 0.318 nan 8.240 nan 0.000 0.552 482 I N 0.370 120.856 120.570 -0.139 0.000 2.752 482 I HA 0.368 4.543 4.170 0.009 0.000 0.295 482 I C 0.523 176.594 176.117 -0.076 0.000 1.219 482 I CA -1.252 59.995 61.300 -0.089 0.000 1.030 482 I CB 2.053 40.006 38.000 -0.078 0.000 1.259 482 I HN -0.118 nan 8.210 nan 0.000 0.423 483 M N 2.473 122.052 119.600 -0.034 0.000 2.062 483 M HA 0.010 4.495 4.480 0.009 0.000 0.259 483 M C 0.093 176.387 176.300 -0.011 0.000 1.076 483 M CA 1.516 56.812 55.300 -0.008 0.000 1.122 483 M CB -0.717 31.906 32.600 0.038 0.000 1.312 483 M HN 0.478 nan 8.290 nan 0.000 0.412 484 D N 0.454 120.876 120.400 0.038 0.000 2.417 484 D HA 0.280 4.925 4.640 0.009 0.000 0.250 484 D C 1.033 177.281 176.300 -0.086 0.000 1.166 484 D CA 0.867 54.925 54.000 0.096 0.000 0.881 484 D CB 0.444 41.380 40.800 0.226 0.000 1.164 484 D HN 0.632 nan 8.370 nan 0.000 0.467 485 G N 1.918 110.589 108.800 -0.216 0.000 2.143 485 G HA2 -0.222 3.744 3.960 0.009 0.000 0.248 485 G HA3 -0.222 3.744 3.960 0.009 0.000 0.248 485 G C 0.550 175.148 174.900 -0.502 0.000 0.991 485 G CA 0.119 44.710 45.100 -0.848 0.000 0.689 485 G HN 0.852 nan 8.290 nan 0.000 0.522 486 A N -0.324 122.310 122.820 -0.310 0.000 2.566 486 A HA 0.575 4.901 4.320 0.009 0.000 0.245 486 A C 2.143 179.573 177.584 -0.256 0.000 1.056 486 A CA 1.965 53.861 52.037 -0.234 0.000 0.757 486 A CB -0.252 18.628 19.000 -0.199 0.000 0.979 486 A HN 2.434 nan 8.150 nan 0.000 0.508 487 G N 0.940 109.620 108.800 -0.200 0.000 2.184 487 G HA2 -0.271 3.695 3.960 0.009 0.000 0.264 487 G HA3 -0.271 3.695 3.960 0.009 0.000 0.264 487 G C 0.333 174.963 174.900 -0.451 0.000 0.975 487 G CA 0.425 45.367 45.100 -0.263 0.000 0.642 487 G HN 1.217 nan 8.290 nan 0.000 0.536 488 C N -0.286 118.796 119.300 -0.364 0.000 2.397 488 C HA 0.805 5.271 4.460 0.009 0.000 0.343 488 C C 2.216 177.092 174.990 -0.191 0.000 1.188 488 C CA 0.107 58.949 59.018 -0.294 0.000 1.992 488 C CB 1.213 28.777 27.740 -0.293 0.000 2.358 488 C HN 0.877 nan 8.230 nan 0.000 0.518 489 A N 1.056 123.844 122.820 -0.053 0.000 1.948 489 A HA -0.204 4.121 4.320 0.009 0.000 0.220 489 A C 1.755 179.443 177.584 0.174 0.000 1.177 489 A CA 2.310 54.352 52.037 0.008 0.000 0.636 489 A CB -0.833 18.145 19.000 -0.037 0.000 0.815 489 A HN 1.095 nan 8.150 nan 0.000 0.449 490 Y N -1.204 119.195 120.300 0.165 0.000 2.395 490 Y HA 0.281 4.837 4.550 0.009 0.000 0.293 490 Y C 2.104 178.177 175.900 0.290 0.000 1.123 490 Y CA 0.382 58.624 58.100 0.237 0.000 1.227 490 Y CB -1.062 37.487 38.460 0.148 0.000 1.012 490 Y HN 0.079 nan 8.280 nan 0.000 0.552 491 G N 1.168 109.687 108.800 -0.468 0.000 2.453 491 G HA2 -0.252 3.713 3.960 0.009 0.000 0.215 491 G HA3 -0.252 3.713 3.960 0.009 0.000 0.215 491 G C 1.891 176.759 174.900 -0.054 0.000 1.201 491 G CA 1.465 46.356 45.100 -0.348 0.000 0.784 491 G HN 0.623 nan 8.290 nan 0.000 0.545 492 A N -0.103 122.700 122.820 -0.029 0.000 1.917 492 A HA -0.155 4.171 4.320 0.009 0.000 0.219 492 A C 2.185 179.841 177.584 0.119 0.000 1.182 492 A CA 1.848 53.905 52.037 0.032 0.000 0.633 492 A CB -0.865 18.160 19.000 0.042 0.000 0.819 492 A HN 0.619 nan 8.150 nan 0.000 0.448 493 W N 0.771 122.083 121.300 0.019 0.000 2.338 493 W HA -0.215 4.451 4.660 0.009 0.000 0.304 493 W C 2.088 178.646 176.519 0.065 0.000 1.212 493 W CA 2.170 59.557 57.345 0.070 0.000 1.264 493 W CB -0.124 29.421 29.460 0.141 0.000 1.142 493 W HN 0.448 nan 8.180 nan 0.000 0.512 494 E N 0.367 120.706 120.200 0.231 0.000 2.106 494 E HA -0.188 4.168 4.350 0.009 0.000 0.192 494 E C 2.306 178.839 176.600 -0.111 0.000 0.984 494 E CA 2.311 58.710 56.400 -0.001 0.000 0.806 494 E CB -0.535 29.297 29.700 0.219 0.000 0.750 494 E HN 0.262 nan 8.360 nan 0.000 0.458 495 S N -0.367 115.298 115.700 -0.059 0.000 2.359 495 S HA -0.137 4.339 4.470 0.009 0.000 0.224 495 S C 2.300 176.834 174.600 -0.110 0.000 1.035 495 S CA 1.146 59.300 58.200 -0.078 0.000 1.018 495 S CB -1.415 61.740 63.200 -0.076 0.000 0.876 495 S HN 0.393 nan 8.310 nan 0.000 0.448 496 G N 2.043 110.765 108.800 -0.130 0.000 2.476 496 G HA2 -0.274 3.691 3.960 0.009 0.000 0.218 496 G HA3 -0.274 3.691 3.960 0.009 0.000 0.218 496 G C 1.555 176.337 174.900 -0.197 0.000 1.164 496 G CA 0.932 45.944 45.100 -0.147 0.000 0.768 496 G HN 0.580 nan 8.290 nan 0.000 0.560 497 R N 0.313 120.627 120.500 -0.310 0.000 2.081 497 R HA -0.039 4.306 4.340 0.009 0.000 0.235 497 R C 2.583 178.770 176.300 -0.188 0.000 1.131 497 R CA 1.488 57.403 56.100 -0.309 0.000 0.960 497 R CB -0.326 29.682 30.300 -0.486 0.000 0.856 497 R HN 0.381 nan 8.270 nan 0.000 0.436 498 R N 0.469 120.877 120.500 -0.153 0.000 2.103 498 R HA -0.182 4.164 4.340 0.009 0.000 0.234 498 R C 1.818 178.065 176.300 -0.088 0.000 1.132 498 R CA 2.064 58.106 56.100 -0.096 0.000 0.925 498 R CB -0.250 30.009 30.300 -0.069 0.000 0.842 498 R HN 0.220 nan 8.270 nan 0.000 0.430 499 E N 0.320 120.469 120.200 -0.085 0.000 2.085 499 E HA -0.199 4.156 4.350 0.009 0.000 0.194 499 E C 1.887 178.425 176.600 -0.103 0.000 0.994 499 E CA 1.463 57.816 56.400 -0.079 0.000 0.801 499 E CB -0.413 29.248 29.700 -0.066 0.000 0.743 499 E HN 0.532 nan 8.360 nan 0.000 0.453 500 A N 0.682 123.435 122.820 -0.111 0.000 1.877 500 A HA -0.154 4.172 4.320 0.009 0.000 0.216 500 A C 2.501 180.020 177.584 -0.107 0.000 1.186 500 A CA 2.079 54.049 52.037 -0.111 0.000 0.620 500 A CB -0.944 17.994 19.000 -0.102 0.000 0.822 500 A HN 0.251 nan 8.150 nan 0.000 0.443 501 T N -0.686 113.808 114.554 -0.100 0.000 2.684 501 T HA -0.177 4.178 4.350 0.009 0.000 0.267 501 T C 2.086 176.733 174.700 -0.089 0.000 1.036 501 T CA 1.706 63.756 62.100 -0.084 0.000 1.148 501 T CB -0.268 68.555 68.868 -0.074 0.000 0.863 501 T HN 0.619 nan 8.240 nan 0.000 0.436 502 R N 0.579 121.023 120.500 -0.093 0.000 2.096 502 R HA -0.063 4.283 4.340 0.009 0.000 0.240 502 R C 2.396 178.601 176.300 -0.157 0.000 1.139 502 R CA 1.611 57.652 56.100 -0.097 0.000 0.952 502 R CB -0.500 29.753 30.300 -0.078 0.000 0.854 502 R HN 0.389 nan 8.270 nan 0.000 0.436 503 I N 0.624 121.062 120.570 -0.219 0.000 2.226 503 I HA -0.251 3.925 4.170 0.009 0.000 0.245 503 I C 2.270 178.225 176.117 -0.271 0.000 1.100 503 I CA 1.310 62.380 61.300 -0.384 0.000 1.374 503 I CB -0.202 37.555 38.000 -0.405 0.000 1.057 503 I HN 0.261 nan 8.210 nan 0.000 0.413 504 S N 0.655 116.260 115.700 -0.158 0.000 2.359 504 S HA -0.228 4.247 4.470 0.009 0.000 0.223 504 S C 1.588 176.148 174.600 -0.067 0.000 1.039 504 S CA 1.740 59.885 58.200 -0.091 0.000 1.042 504 S CB -0.390 62.776 63.200 -0.057 0.000 0.915 504 S HN 0.443 nan 8.310 nan 0.000 0.439 505 D N 1.501 121.860 120.400 -0.068 0.000 2.092 505 D HA -0.053 4.593 4.640 0.009 0.000 0.193 505 D C 1.905 178.178 176.300 -0.045 0.000 0.994 505 D CA 0.815 54.789 54.000 -0.043 0.000 0.828 505 D CB -0.587 40.188 40.800 -0.043 0.000 0.963 505 D HN 0.281 nan 8.370 nan 0.000 0.450 506 L N 0.188 121.360 121.223 -0.085 0.000 2.263 506 L HA -0.137 4.209 4.340 0.009 0.000 0.216 506 L C 2.152 179.007 176.870 -0.024 0.000 1.111 506 L CA 0.588 55.388 54.840 -0.067 0.000 0.773 506 L CB -0.127 41.865 42.059 -0.112 0.000 0.906 506 L HN 0.064 nan 8.230 nan 0.000 0.439 507 L N -1.317 119.888 121.223 -0.030 0.000 2.556 507 L HA -0.005 4.340 4.340 0.009 0.000 0.226 507 L C 2.265 179.238 176.870 0.172 0.000 1.089 507 L CA -0.068 54.810 54.840 0.063 0.000 0.864 507 L CB -0.099 41.971 42.059 0.019 0.000 1.067 507 L HN 0.066 nan 8.230 nan 0.000 0.477 508 K N 1.561 122.048 120.400 0.146 0.000 2.147 508 K HA -0.078 4.248 4.320 0.009 0.000 0.205 508 K C 1.409 178.078 176.600 0.115 0.000 1.049 508 K CA 1.580 58.043 56.287 0.293 0.000 0.936 508 K CB -0.100 32.465 32.500 0.109 0.000 0.722 508 K HN 0.266 nan 8.250 nan 0.000 0.446 509 L N 1.079 122.306 121.223 0.007 0.000 2.818 509 L HA 0.234 4.580 4.340 0.009 0.000 0.243 509 L C 0.164 176.998 176.870 -0.059 0.000 1.185 509 L CA -0.274 54.511 54.840 -0.092 0.000 0.988 509 L CB 0.034 42.048 42.059 -0.075 0.000 1.292 509 L HN 0.197 nan 8.230 nan 0.000 0.519 510 E N 1.792 122.034 120.200 0.070 0.000 1.855 510 E HA -0.124 4.231 4.350 0.009 0.000 0.259 510 E C -0.235 176.485 176.600 0.201 0.000 1.229 510 E CA -0.114 56.375 56.400 0.149 0.000 1.042 510 E CB -0.300 29.548 29.700 0.246 0.000 1.079 510 E HN 0.292 nan 8.360 nan 0.000 0.434 511 H N 3.113 122.235 119.070 0.085 0.000 2.527 511 H HA -0.267 4.294 4.556 0.009 0.000 0.321 511 H C 0.064 175.488 175.328 0.161 0.000 1.092 511 H CA 1.426 57.529 56.048 0.091 0.000 1.118 511 H CB -1.816 27.996 29.762 0.084 0.000 1.536 511 H HN 0.811 nan 8.280 nan 0.000 0.407 512 H N -0.026 119.025 119.070 -0.032 0.000 4.431 512 H HA -0.183 4.379 4.556 0.009 0.000 0.264 512 H C -0.521 174.796 175.328 -0.019 0.000 0.586 512 H CA 1.730 57.720 56.048 -0.097 0.000 0.723 512 H CB -0.353 29.405 29.762 -0.007 0.000 1.080 512 H HN 0.930 nan 8.280 nan 0.000 0.306 513 H N 0.000 118.724 119.070 -0.577 0.000 2.539 513 H HA 0.000 4.561 4.556 0.009 0.000 0.296 513 H CA 0.000 55.830 56.048 -0.363 0.000 1.023 513 H CB 0.000 29.720 29.762 -0.069 0.000 1.292 513 H HN 0.000 nan 8.280 nan 0.000 0.496