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 3fkd_1_B DATA FIRST_RESID 17 DATA SEQUENCE IVNFSTTVWT DGDKDHLEKH LVENLNCIRH YPEPDAGTLR QXLAKRNSVD DATA SEQUENCE NNAILVTNGP TAAFYQIAQA FRGSRSLIAI PSFAEYEDAC RXYEHEVCFY DATA SEQUENCE PSNEDIGEAD FSNXDFCWLC NPNNPDGRLL QRTEILRLLN DHPDTTFVLD DATA SEQUENCE QSYVSFTTEE VIRPADIKGR KNLVXVYSFS HAYGIPGLRI GYIVANKDFX DATA SEQUENCE KRVAAFSTPW AVNALAIEAA KFILIHPAQF TLPIRKWQRN TVDFITALNR DATA SEQUENCE LDGVEVHPSG TTFFLLRLKK GTAAELKKYX LEEYNXLIRD ASNFRGLDES DATA SEQUENCE YVRITTQRPA QNQLFIKALE TFLEK 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 17 I HA 0.000 nan 4.170 nan 0.000 0.288 17 I C 0.000 176.141 176.117 0.041 0.000 1.063 17 I CA 0.000 61.329 61.300 0.048 0.000 1.566 17 I CB 0.000 38.025 38.000 0.041 0.000 1.214 18 V N 3.704 123.666 119.914 0.080 0.000 2.383 18 V HA 0.612 4.732 4.120 -0.000 0.000 0.275 18 V C -0.131 175.965 176.094 0.003 0.000 1.036 18 V CA -0.301 62.004 62.300 0.007 0.000 0.889 18 V CB 1.323 33.167 31.823 0.035 0.000 0.985 18 V HN 0.743 nan 8.190 nan 0.000 0.459 19 N N 3.591 122.220 118.700 -0.119 0.000 2.426 19 N HA 0.457 5.197 4.740 -0.000 0.000 0.257 19 N C -0.327 175.102 175.510 -0.135 0.000 1.002 19 N CA -0.580 52.455 53.050 -0.026 0.000 0.942 19 N CB 0.997 39.479 38.487 -0.009 0.000 1.112 19 N HN 0.731 nan 8.380 nan 0.000 0.499 20 F N 0.255 120.266 119.950 0.102 0.000 2.682 20 F HA 0.110 4.637 4.527 -0.000 0.000 0.308 20 F C 2.030 177.867 175.800 0.062 0.000 1.093 20 F CA -0.193 57.857 58.000 0.084 0.000 1.244 20 F CB 0.433 39.478 39.000 0.075 0.000 1.052 20 F HN 0.492 nan 8.300 nan 0.000 0.573 21 S N -1.257 114.573 115.700 0.216 0.000 2.548 21 S HA 0.054 4.524 4.470 -0.000 0.000 0.215 21 S C 0.811 175.476 174.600 0.109 0.000 0.976 21 S CA 0.227 58.517 58.200 0.150 0.000 0.908 21 S CB -0.755 62.531 63.200 0.143 0.000 0.781 21 S HN 0.185 nan 8.310 nan 0.000 0.519 22 T N 0.053 114.675 114.554 0.114 0.000 2.888 22 T HA 0.505 4.855 4.350 -0.000 0.000 0.284 22 T C 0.545 175.331 174.700 0.143 0.000 1.017 22 T CA -0.094 62.077 62.100 0.117 0.000 1.022 22 T CB 1.501 70.442 68.868 0.122 0.000 1.013 22 T HN 0.181 nan 8.240 nan 0.000 0.465 23 T N -0.058 114.562 114.554 0.110 0.000 3.366 23 T HA 0.295 4.645 4.350 -0.000 0.000 0.249 23 T C 0.317 175.372 174.700 0.591 0.000 1.028 23 T CA -0.495 61.693 62.100 0.147 0.000 0.938 23 T CB -0.732 67.924 68.868 -0.354 0.000 1.046 23 T HN 0.475 nan 8.240 nan 0.000 0.587 24 V N 2.662 122.874 119.914 0.497 0.000 2.439 24 V HA 0.270 4.390 4.120 -0.000 0.000 0.282 24 V C 0.151 176.571 176.094 0.542 0.000 1.039 24 V CA -1.604 61.005 62.300 0.515 0.000 0.913 24 V CB 1.068 33.029 31.823 0.230 0.000 0.983 24 V HN 0.679 nan 8.190 nan 0.000 0.460 25 W N 4.903 126.468 121.300 0.443 0.000 2.381 25 W HA 0.118 4.778 4.660 -0.001 0.000 0.321 25 W C -0.000 176.504 176.519 -0.024 0.000 1.407 25 W CA -0.075 57.285 57.345 0.025 0.000 1.274 25 W CB 1.186 30.571 29.460 -0.125 0.000 1.310 25 W HN 0.626 nan 8.180 nan 0.000 0.551 26 T N 3.953 117.894 114.554 -1.022 0.000 2.975 26 T HA -0.032 4.318 4.350 -0.000 0.000 0.261 26 T C 0.280 174.432 174.700 -0.914 0.000 0.984 26 T CA 0.220 61.909 62.100 -0.686 0.000 0.911 26 T CB 0.108 68.765 68.868 -0.352 0.000 1.127 26 T HN 0.332 nan 8.240 nan 0.000 0.514 27 D N 1.431 120.817 120.400 -1.690 0.000 2.342 27 D HA 0.291 4.931 4.640 -0.000 0.000 0.221 27 D C 1.038 176.913 176.300 -0.709 0.000 1.101 27 D CA -0.084 53.239 54.000 -1.128 0.000 0.837 27 D CB 0.131 40.295 40.800 -1.060 0.000 0.938 27 D HN 0.362 nan 8.370 nan 0.000 0.508 28 G N 0.097 108.508 108.800 -0.649 0.000 2.636 28 G HA2 0.051 4.011 3.960 -0.000 0.000 0.246 28 G HA3 0.051 4.011 3.960 -0.000 0.000 0.246 28 G C -0.150 174.784 174.900 0.058 0.000 1.216 28 G CA -0.408 44.770 45.100 0.130 0.000 0.854 28 G HN 0.063 nan 8.290 nan 0.000 0.572 29 D N -0.625 119.846 120.400 0.117 0.000 2.393 29 D HA 0.283 4.923 4.640 -0.000 0.000 0.232 29 D C 0.715 177.065 176.300 0.083 0.000 1.192 29 D CA -0.413 53.615 54.000 0.048 0.000 0.882 29 D CB 0.831 41.648 40.800 0.028 0.000 1.038 29 D HN 0.173 nan 8.370 nan 0.000 0.499 30 K N 2.058 122.510 120.400 0.087 0.000 2.358 30 K HA 0.152 4.471 4.320 -0.000 0.000 0.197 30 K C 0.924 177.556 176.600 0.054 0.000 1.025 30 K CA -0.223 56.162 56.287 0.163 0.000 1.104 30 K CB 0.566 33.148 32.500 0.135 0.000 0.855 30 K HN 0.189 nan 8.250 nan 0.000 0.531 31 D N 1.054 121.421 120.400 -0.056 0.000 2.104 31 D HA -0.153 4.486 4.640 -0.000 0.000 0.194 31 D C 1.368 177.505 176.300 -0.272 0.000 0.994 31 D CA 1.480 55.352 54.000 -0.213 0.000 0.830 31 D CB 0.017 40.601 40.800 -0.360 0.000 0.959 31 D HN 0.417 nan 8.370 nan 0.000 0.452 32 H N -0.987 118.093 119.070 0.017 0.000 2.436 32 H HA 0.074 4.630 4.556 -0.000 0.000 0.294 32 H C 1.808 177.052 175.328 -0.140 0.000 1.048 32 H CA 0.460 56.511 56.048 0.004 0.000 1.353 32 H CB 0.064 29.875 29.762 0.081 0.000 1.414 32 H HN 0.037 nan 8.280 nan 0.000 0.536 33 L N 1.140 122.408 121.223 0.075 0.000 2.056 33 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 33 L C 1.761 178.543 176.870 -0.148 0.000 1.078 33 L CA 1.759 56.531 54.840 -0.113 0.000 0.749 33 L CB -0.212 42.019 42.059 0.287 0.000 0.901 33 L HN 0.199 nan 8.230 nan 0.000 0.433 34 E N -0.625 119.540 120.200 -0.059 0.000 2.106 34 E HA -0.251 4.098 4.350 -0.000 0.000 0.192 34 E C 2.048 178.595 176.600 -0.088 0.000 0.984 34 E CA 0.968 57.329 56.400 -0.066 0.000 0.806 34 E CB -0.081 29.590 29.700 -0.048 0.000 0.750 34 E HN 0.255 nan 8.360 nan 0.000 0.458 35 K N 0.813 121.158 120.400 -0.092 0.000 2.032 35 K HA -0.241 4.078 4.320 -0.000 0.000 0.209 35 K C 1.933 178.478 176.600 -0.091 0.000 1.048 35 K CA 1.811 58.054 56.287 -0.073 0.000 0.927 35 K CB -0.535 31.943 32.500 -0.037 0.000 0.712 35 K HN 0.150 nan 8.250 nan 0.000 0.441 36 H N -0.683 118.220 119.070 -0.278 0.000 2.353 36 H HA -0.099 4.457 4.556 -0.001 0.000 0.298 36 H C 1.503 176.705 175.328 -0.209 0.000 1.103 36 H CA 2.019 57.866 56.048 -0.335 0.000 1.293 36 H CB -0.141 29.119 29.762 -0.836 0.000 1.372 36 H HN 0.124 nan 8.280 nan 0.000 0.501 37 L N -0.442 120.683 121.223 -0.162 0.000 2.093 37 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 37 L C 2.591 179.376 176.870 -0.141 0.000 1.085 37 L CA 0.963 55.718 54.840 -0.141 0.000 0.755 37 L CB -0.793 41.218 42.059 -0.080 0.000 0.904 37 L HN 0.231 nan 8.230 nan 0.000 0.435 38 V N -0.858 118.984 119.914 -0.119 0.000 2.427 38 V HA -0.249 3.870 4.120 -0.000 0.000 0.248 38 V C 2.312 178.340 176.094 -0.109 0.000 1.051 38 V CA 1.396 63.638 62.300 -0.096 0.000 1.048 38 V CB -0.503 31.276 31.823 -0.073 0.000 0.666 38 V HN 0.454 nan 8.190 nan 0.000 0.456 39 E N 0.203 120.317 120.200 -0.143 0.000 2.268 39 E HA -0.077 4.272 4.350 -0.000 0.000 0.195 39 E C 1.041 177.545 176.600 -0.161 0.000 0.995 39 E CA 0.703 57.020 56.400 -0.139 0.000 0.836 39 E CB -0.018 29.599 29.700 -0.138 0.000 0.763 39 E HN 0.622 nan 8.360 nan 0.000 0.491 40 N N 0.415 118.987 118.700 -0.214 0.000 2.401 40 N HA 0.029 4.769 4.740 -0.000 0.000 0.264 40 N C 0.498 175.940 175.510 -0.114 0.000 1.238 40 N CA -0.025 52.922 53.050 -0.173 0.000 0.889 40 N CB 0.813 39.148 38.487 -0.253 0.000 1.196 40 N HN 0.054 nan 8.380 nan 0.000 0.511 41 L N 1.159 122.322 121.223 -0.101 0.000 2.275 41 L HA 0.054 4.393 4.340 -0.000 0.000 0.215 41 L C 1.398 178.215 176.870 -0.088 0.000 1.119 41 L CA 1.263 56.050 54.840 -0.088 0.000 0.790 41 L CB -0.488 41.522 42.059 -0.081 0.000 0.919 41 L HN 0.056 nan 8.230 nan 0.000 0.443 42 N N -1.112 117.542 118.700 -0.076 0.000 2.573 42 N HA -0.138 4.602 4.740 -0.000 0.000 0.187 42 N C 1.941 177.386 175.510 -0.109 0.000 1.107 42 N CA 1.123 54.120 53.050 -0.088 0.000 0.918 42 N CB -0.598 37.868 38.487 -0.035 0.000 0.966 42 N HN 0.634 nan 8.380 nan 0.000 0.448 43 C N -0.261 119.005 119.300 -0.057 0.000 2.491 43 C HA 0.140 4.599 4.460 -0.000 0.000 0.277 43 C C 2.183 177.109 174.990 -0.107 0.000 1.455 43 C CA -0.607 58.400 59.018 -0.018 0.000 1.758 43 C CB -1.777 25.968 27.740 0.009 0.000 1.745 43 C HN 0.503 nan 8.230 nan 0.000 0.558 44 I N -0.940 119.536 120.570 -0.157 0.000 3.251 44 I HA 0.138 4.308 4.170 -0.000 0.000 0.277 44 I C 2.320 178.277 176.117 -0.267 0.000 1.268 44 I CA 0.595 61.790 61.300 -0.176 0.000 1.449 44 I CB -0.541 37.374 38.000 -0.142 0.000 1.083 44 I HN 0.157 nan 8.210 nan 0.000 0.464 45 R N 0.112 120.373 120.500 -0.399 0.000 2.300 45 R HA 0.222 4.562 4.340 -0.000 0.000 0.199 45 R C -0.261 175.629 176.300 -0.683 0.000 0.920 45 R CA 0.177 55.942 56.100 -0.558 0.000 1.046 45 R CB 0.070 29.959 30.300 -0.685 0.000 0.984 45 R HN 0.469 nan 8.270 nan 0.000 0.493 46 H N -1.248 117.735 119.070 -0.146 0.000 2.690 46 H HA 0.170 4.727 4.556 0.001 0.000 0.368 46 H C -0.768 174.450 175.328 -0.184 0.000 1.150 46 H CA -1.358 54.620 56.048 -0.117 0.000 1.174 46 H CB 0.683 30.431 29.762 -0.023 0.000 1.684 46 H HN -0.119 nan 8.280 nan 0.000 0.538 47 Y N 2.755 123.066 120.300 0.017 0.000 2.712 47 Y HA 0.003 4.553 4.550 -0.001 0.000 0.333 47 Y C -1.320 174.625 175.900 0.076 0.000 1.225 47 Y CA -0.518 57.539 58.100 -0.072 0.000 1.499 47 Y CB 0.035 38.372 38.460 -0.205 0.000 1.288 47 Y HN 0.402 nan 8.280 nan 0.000 0.575 48 P HA 0.018 nan 4.420 nan 0.000 0.272 48 P C -0.950 176.555 177.300 0.342 0.000 1.240 48 P CA -0.431 62.813 63.100 0.239 0.000 0.791 48 P CB 0.711 32.537 31.700 0.210 0.000 0.978 49 E N 2.164 122.499 120.200 0.225 0.000 2.608 49 E HA -0.065 4.285 4.350 -0.000 0.000 0.259 49 E C -1.201 175.531 176.600 0.219 0.000 0.951 49 E CA -0.893 55.624 56.400 0.195 0.000 0.945 49 E CB -0.000 29.763 29.700 0.105 0.000 0.916 49 E HN 0.389 nan 8.360 nan 0.000 0.477 50 P HA -0.194 nan 4.420 nan 0.000 0.223 50 P C 0.454 177.671 177.300 -0.138 0.000 1.144 50 P CA 1.251 64.222 63.100 -0.214 0.000 0.783 50 P CB 0.393 31.814 31.700 -0.465 0.000 0.771 51 D N -1.153 119.230 120.400 -0.029 0.000 2.423 51 D HA 0.172 4.812 4.640 -0.000 0.000 0.212 51 D C 0.898 177.209 176.300 0.018 0.000 1.060 51 D CA 0.550 54.538 54.000 -0.021 0.000 0.872 51 D CB -0.239 40.552 40.800 -0.015 0.000 1.012 51 D HN -0.078 nan 8.370 nan 0.000 0.503 52 A N 0.079 122.927 122.820 0.047 0.000 2.665 52 A HA -0.182 4.137 4.320 -0.000 0.000 0.301 52 A C 1.765 179.363 177.584 0.023 0.000 1.509 52 A CA 1.307 53.370 52.037 0.043 0.000 0.789 52 A CB -2.107 16.916 19.000 0.038 0.000 1.024 52 A HN 0.374 nan 8.150 nan 0.000 0.460 53 G N -1.433 107.381 108.800 0.022 0.000 2.422 53 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.218 53 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.218 53 G C 1.349 176.253 174.900 0.006 0.000 1.146 53 G CA 1.849 46.955 45.100 0.010 0.000 0.769 53 G HN 0.673 nan 8.290 nan 0.000 0.547 54 T N 0.761 115.323 114.554 0.012 0.000 2.812 54 T HA -0.064 4.286 4.350 -0.000 0.000 0.264 54 T C 2.213 176.910 174.700 -0.005 0.000 1.042 54 T CA 1.064 63.169 62.100 0.007 0.000 1.140 54 T CB -0.144 68.735 68.868 0.018 0.000 0.870 54 T HN 0.167 nan 8.240 nan 0.000 0.445 55 L N 1.371 122.589 121.223 -0.008 0.000 2.141 55 L HA 0.124 4.464 4.340 -0.000 0.000 0.209 55 L C 2.414 179.252 176.870 -0.054 0.000 1.094 55 L CA 1.619 56.441 54.840 -0.031 0.000 0.763 55 L CB -0.498 41.538 42.059 -0.038 0.000 0.908 55 L HN 0.035 nan 8.230 nan 0.000 0.437 56 R N -0.277 120.200 120.500 -0.039 0.000 2.083 56 R HA -0.176 4.164 4.340 -0.000 0.000 0.237 56 R C 1.421 177.686 176.300 -0.058 0.000 1.137 56 R CA 1.201 57.271 56.100 -0.050 0.000 0.951 56 R CB -0.264 30.028 30.300 -0.014 0.000 0.851 56 R HN 0.600 nan 8.270 nan 0.000 0.434 60 A N 0.759 123.515 122.820 -0.106 0.000 1.892 60 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 60 A C 2.078 179.636 177.584 -0.043 0.000 1.188 60 A CA 2.571 54.573 52.037 -0.059 0.000 0.631 60 A CB -0.395 18.585 19.000 -0.034 0.000 0.822 60 A HN 0.377 nan 8.150 nan 0.000 0.447 61 K N -0.940 119.435 120.400 -0.042 0.000 1.991 61 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 61 K C 2.350 178.932 176.600 -0.031 0.000 1.045 61 K CA 1.353 57.622 56.287 -0.030 0.000 0.937 61 K CB -0.208 32.275 32.500 -0.027 0.000 0.720 61 K HN 0.284 nan 8.250 nan 0.000 0.438 62 R N 1.313 121.790 120.500 -0.039 0.000 2.117 62 R HA -0.129 4.211 4.340 -0.000 0.000 0.243 62 R C 0.934 177.213 176.300 -0.035 0.000 1.143 62 R CA 2.325 58.404 56.100 -0.035 0.000 0.968 62 R CB -0.391 29.887 30.300 -0.037 0.000 0.863 62 R HN 0.380 nan 8.270 nan 0.000 0.444 63 N N -0.675 117.995 118.700 -0.049 0.000 2.280 63 N HA 0.038 4.778 4.740 -0.000 0.000 0.192 63 N C -0.460 175.037 175.510 -0.021 0.000 1.109 63 N CA 0.527 53.551 53.050 -0.043 0.000 0.855 63 N CB 0.763 39.210 38.487 -0.066 0.000 0.974 63 N HN 0.149 nan 8.380 nan 0.000 0.482 64 S N -0.016 115.673 115.700 -0.019 0.000 3.635 64 S HA -0.144 4.325 4.470 -0.000 0.000 0.328 64 S C -0.079 174.520 174.600 -0.002 0.000 1.135 64 S CA 0.572 58.766 58.200 -0.009 0.000 0.942 64 S CB -1.789 61.408 63.200 -0.005 0.000 0.930 64 S HN 0.345 nan 8.310 nan 0.000 0.512 65 V N -2.264 117.649 119.914 -0.002 0.000 3.182 65 V HA 0.863 4.982 4.120 -0.000 0.000 0.311 65 V C 0.184 176.281 176.094 0.006 0.000 1.221 65 V CA -0.953 61.352 62.300 0.009 0.000 1.060 65 V CB 1.370 33.207 31.823 0.023 0.000 1.164 65 V HN 0.163 nan 8.190 nan 0.000 0.466 66 D N 0.915 121.324 120.400 0.015 0.000 2.348 66 D HA 0.273 4.913 4.640 -0.000 0.000 0.249 66 D C 0.953 177.262 176.300 0.015 0.000 1.110 66 D CA -0.223 53.785 54.000 0.013 0.000 0.967 66 D CB 0.949 41.760 40.800 0.018 0.000 1.139 66 D HN 0.707 nan 8.370 nan 0.000 0.466 67 N N 0.446 119.152 118.700 0.010 0.000 2.223 67 N HA -0.150 4.589 4.740 -0.000 0.000 0.185 67 N C 0.675 176.198 175.510 0.022 0.000 1.016 67 N CA 0.767 53.822 53.050 0.008 0.000 0.863 67 N CB 0.112 38.601 38.487 0.004 0.000 0.983 67 N HN 0.283 nan 8.380 nan 0.000 0.429 68 N N 0.550 119.267 118.700 0.029 0.000 2.520 68 N HA -0.060 4.680 4.740 -0.000 0.000 0.185 68 N C 0.973 176.521 175.510 0.064 0.000 1.068 68 N CA 0.611 53.686 53.050 0.041 0.000 0.911 68 N CB -0.127 38.384 38.487 0.040 0.000 0.961 68 N HN 0.225 nan 8.380 nan 0.000 0.446 69 A N -0.604 122.254 122.820 0.064 0.000 2.390 69 A HA 0.344 4.664 4.320 -0.000 0.000 0.232 69 A C 0.207 177.857 177.584 0.110 0.000 1.233 69 A CA -0.154 51.937 52.037 0.089 0.000 0.907 69 A CB 0.239 19.283 19.000 0.073 0.000 0.967 69 A HN 0.059 nan 8.150 nan 0.000 0.512 70 I N 0.166 120.789 120.570 0.088 0.000 2.441 70 I HA 0.491 4.661 4.170 -0.000 0.000 0.295 70 I C -0.872 175.315 176.117 0.116 0.000 0.994 70 I CA -0.706 60.660 61.300 0.110 0.000 1.144 70 I CB 2.079 40.091 38.000 0.021 0.000 1.314 70 I HN 0.089 nan 8.210 nan 0.000 0.445 71 L N 7.915 129.241 121.223 0.171 0.000 2.446 71 L HA 0.570 4.909 4.340 -0.000 0.000 0.268 71 L C -0.967 176.018 176.870 0.192 0.000 0.975 71 L CA -0.547 54.381 54.840 0.148 0.000 0.848 71 L CB 1.549 43.696 42.059 0.146 0.000 1.225 71 L HN 0.291 nan 8.230 nan 0.000 0.410 72 V N 3.919 123.924 119.914 0.152 0.000 2.614 72 V HA 0.486 4.606 4.120 -0.000 0.000 0.291 72 V C 0.648 176.836 176.094 0.157 0.000 1.049 72 V CA 0.092 62.500 62.300 0.181 0.000 1.038 72 V CB 1.113 33.000 31.823 0.107 0.000 0.980 72 V HN 0.911 nan 8.190 nan 0.000 0.481 73 T N 2.684 117.345 114.554 0.178 0.000 2.916 73 T HA 0.287 4.637 4.350 -0.000 0.000 0.292 73 T C 0.279 175.053 174.700 0.124 0.000 1.064 73 T CA -0.688 61.494 62.100 0.136 0.000 1.011 73 T CB 1.278 70.220 68.868 0.124 0.000 1.152 73 T HN 0.682 nan 8.240 nan 0.000 0.510 74 N N 1.602 120.366 118.700 0.106 0.000 3.105 74 N HA 0.356 5.096 4.740 -0.000 0.000 0.309 74 N C 0.232 175.802 175.510 0.101 0.000 1.291 74 N CA 1.230 54.338 53.050 0.096 0.000 1.153 74 N CB -1.078 37.462 38.487 0.088 0.000 1.447 74 N HN 1.068 nan 8.380 nan 0.000 0.555 75 G N 0.748 109.616 108.800 0.114 0.000 2.650 75 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.686 75 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.686 75 G C -1.973 172.978 174.900 0.085 0.000 1.205 75 G CA -0.474 44.697 45.100 0.118 0.000 0.781 75 G HN 0.130 nan 8.290 nan 0.000 0.648 76 P HA -0.100 nan 4.420 nan 0.000 0.218 76 P C 1.819 178.950 177.300 -0.281 0.000 1.149 76 P CA 2.118 65.151 63.100 -0.110 0.000 0.817 76 P CB -0.021 31.683 31.700 0.007 0.000 0.785 77 T N 0.593 115.244 114.554 0.162 0.000 2.652 77 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 77 T C 2.094 177.027 174.700 0.387 0.000 1.039 77 T CA 1.988 64.369 62.100 0.468 0.000 1.153 77 T CB -0.972 68.213 68.868 0.528 0.000 0.863 77 T HN 0.086 nan 8.240 nan 0.000 0.428 78 A N 1.533 124.499 122.820 0.242 0.000 1.948 78 A HA -0.007 4.313 4.320 -0.000 0.000 0.220 78 A C 2.638 180.338 177.584 0.193 0.000 1.177 78 A CA 2.105 54.276 52.037 0.223 0.000 0.636 78 A CB -1.171 17.908 19.000 0.131 0.000 0.815 78 A HN 0.540 nan 8.150 nan 0.000 0.449 79 A N -1.101 121.737 122.820 0.029 0.000 1.978 79 A HA -0.007 4.313 4.320 -0.000 0.000 0.220 79 A C 1.880 179.505 177.584 0.068 0.000 1.170 79 A CA 1.670 53.696 52.037 -0.019 0.000 0.636 79 A CB -0.717 18.190 19.000 -0.155 0.000 0.810 79 A HN 0.476 nan 8.150 nan 0.000 0.448 80 F N -1.559 118.582 119.950 0.319 0.000 2.113 80 F HA -0.063 4.464 4.527 0.000 0.000 0.297 80 F C 2.198 178.121 175.800 0.205 0.000 1.103 80 F CA 0.847 59.051 58.000 0.341 0.000 1.248 80 F CB -1.403 37.815 39.000 0.362 0.000 0.999 80 F HN 0.264 nan 8.300 nan 0.000 0.475 81 Y N 0.195 120.709 120.300 0.357 0.000 2.128 81 Y HA -0.291 4.258 4.550 -0.001 0.000 0.284 81 Y C 2.732 178.666 175.900 0.056 0.000 1.154 81 Y CA 2.052 60.293 58.100 0.235 0.000 1.149 81 Y CB -0.921 37.678 38.460 0.232 0.000 0.976 81 Y HN 0.130 nan 8.280 nan 0.000 0.505 82 Q N 0.124 120.048 119.800 0.207 0.000 2.167 82 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 82 Q C 2.079 178.100 176.000 0.035 0.000 0.970 82 Q CA 1.205 57.042 55.803 0.057 0.000 0.855 82 Q CB -0.153 28.655 28.738 0.116 0.000 0.911 82 Q HN 0.554 nan 8.270 nan 0.000 0.438 83 I N 0.242 120.909 120.570 0.161 0.000 2.163 83 I HA -0.250 3.920 4.170 -0.000 0.000 0.240 83 I C 2.428 178.661 176.117 0.193 0.000 1.081 83 I CA 0.920 62.358 61.300 0.231 0.000 1.353 83 I CB -0.504 37.653 38.000 0.261 0.000 1.054 83 I HN 0.234 nan 8.210 nan 0.000 0.407 84 A N 0.346 123.262 122.820 0.159 0.000 1.865 84 A HA -0.329 3.990 4.320 -0.000 0.000 0.217 84 A C 2.316 179.849 177.584 -0.086 0.000 1.191 84 A CA 2.207 54.296 52.037 0.085 0.000 0.623 84 A CB -0.943 18.049 19.000 -0.014 0.000 0.826 84 A HN 0.537 nan 8.150 nan 0.000 0.444 85 Q N -0.564 118.811 119.800 -0.710 0.000 2.077 85 Q HA -0.181 4.159 4.340 -0.000 0.000 0.206 85 Q C 2.091 177.622 176.000 -0.782 0.000 0.989 85 Q CA 1.928 56.942 55.803 -1.316 0.000 0.853 85 Q CB -0.397 27.340 28.738 -1.668 0.000 0.907 85 Q HN 0.608 nan 8.270 nan 0.000 0.418 86 A N -0.527 122.001 122.820 -0.486 0.000 2.125 86 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 86 A C 0.570 177.768 177.584 -0.643 0.000 1.156 86 A CA 0.865 52.652 52.037 -0.417 0.000 0.671 86 A CB -0.202 18.588 19.000 -0.349 0.000 0.794 86 A HN 0.459 nan 8.150 nan 0.000 0.459 87 F N -1.347 118.572 119.950 -0.052 0.000 2.841 87 F HA 0.318 4.844 4.527 -0.001 0.000 0.358 87 F C 1.284 177.086 175.800 0.003 0.000 1.261 87 F CA -0.625 57.406 58.000 0.051 0.000 1.233 87 F CB 0.018 39.127 39.000 0.182 0.000 1.008 87 F HN 0.187 nan 8.300 nan 0.000 0.507 88 R N 0.937 121.485 120.500 0.081 0.000 2.228 88 R HA -0.227 4.112 4.340 -0.000 0.000 0.264 88 R C 1.881 178.198 176.300 0.028 0.000 1.179 88 R CA 2.048 58.219 56.100 0.118 0.000 0.998 88 R CB -0.543 29.810 30.300 0.089 0.000 0.885 88 R HN 0.548 nan 8.270 nan 0.000 0.466 89 G N -0.414 108.382 108.800 -0.007 0.000 2.880 89 G HA2 0.030 3.990 3.960 -0.000 0.000 0.209 89 G HA3 0.030 3.990 3.960 -0.000 0.000 0.209 89 G C 0.130 174.948 174.900 -0.135 0.000 1.157 89 G CA -0.095 44.985 45.100 -0.034 0.000 0.779 89 G HN 0.232 nan 8.290 nan 0.000 0.539 90 S N -0.218 115.256 115.700 -0.378 0.000 2.617 90 S HA 0.453 4.923 4.470 -0.000 0.000 0.259 90 S C 0.264 174.784 174.600 -0.133 0.000 1.301 90 S CA -0.284 57.791 58.200 -0.207 0.000 0.984 90 S CB 0.806 64.052 63.200 0.077 0.000 0.954 90 S HN 0.297 nan 8.310 nan 0.000 0.572 91 R N 1.012 121.562 120.500 0.084 0.000 2.295 91 R HA 0.475 4.815 4.340 -0.000 0.000 0.324 91 R C -1.054 175.391 176.300 0.241 0.000 0.968 91 R CA -0.196 55.970 56.100 0.109 0.000 0.837 91 R CB 1.511 31.837 30.300 0.044 0.000 1.133 91 R HN 0.376 nan 8.270 nan 0.000 0.450 92 S N 2.947 118.800 115.700 0.254 0.000 2.478 92 S HA 0.334 4.804 4.470 -0.000 0.000 0.312 92 S C -1.095 173.557 174.600 0.088 0.000 1.094 92 S CA -0.694 57.695 58.200 0.315 0.000 1.081 92 S CB 1.357 64.775 63.200 0.363 0.000 1.007 92 S HN 0.329 nan 8.310 nan 0.000 0.475 93 L N 5.131 126.425 121.223 0.118 0.000 2.264 93 L HA 0.622 4.962 4.340 -0.000 0.000 0.289 93 L C -1.202 175.735 176.870 0.110 0.000 1.044 93 L CA -0.034 54.815 54.840 0.014 0.000 0.807 93 L CB 0.235 42.245 42.059 -0.081 0.000 1.192 93 L HN 0.606 nan 8.230 nan 0.000 0.425 94 I N 5.438 126.041 120.570 0.055 0.000 2.418 94 I HA 0.497 4.666 4.170 -0.000 0.000 0.287 94 I C 0.172 176.465 176.117 0.293 0.000 1.008 94 I CA -0.797 60.602 61.300 0.166 0.000 1.104 94 I CB 1.798 39.834 38.000 0.059 0.000 1.264 94 I HN 0.769 nan 8.210 nan 0.000 0.438 95 A N 7.803 130.804 122.820 0.300 0.000 2.477 95 A HA 0.677 4.997 4.320 -0.000 0.000 0.246 95 A C -0.261 177.485 177.584 0.269 0.000 1.078 95 A CA 0.063 52.279 52.037 0.300 0.000 0.770 95 A CB 0.089 19.252 19.000 0.272 0.000 1.011 95 A HN 0.734 nan 8.150 nan 0.000 0.494 96 I N -0.422 120.260 120.570 0.187 0.000 2.828 96 I HA 0.666 4.835 4.170 -0.000 0.000 0.302 96 I C -2.795 173.320 176.117 -0.004 0.000 1.101 96 I CA -3.020 58.330 61.300 0.085 0.000 1.031 96 I CB 2.312 40.296 38.000 -0.027 0.000 1.231 96 I HN 0.316 nan 8.210 nan 0.000 0.427 97 P HA 0.281 nan 4.420 nan 0.000 0.272 97 P C -0.770 176.573 177.300 0.072 0.000 1.230 97 P CA -0.039 63.047 63.100 -0.022 0.000 0.788 97 P CB 0.941 32.538 31.700 -0.172 0.000 0.949 98 S N -0.081 115.743 115.700 0.207 0.000 2.611 98 S HA 0.416 4.886 4.470 -0.000 0.000 0.268 98 S C -0.779 173.962 174.600 0.235 0.000 1.156 98 S CA -0.879 57.459 58.200 0.229 0.000 0.817 98 S CB 0.222 63.595 63.200 0.288 0.000 1.122 98 S HN 0.231 nan 8.310 nan 0.000 0.466 99 F N 2.378 122.220 119.950 -0.180 0.000 2.548 99 F HA 0.324 4.850 4.527 -0.001 0.000 0.403 99 F C 1.598 177.053 175.800 -0.575 0.000 1.004 99 F CA -0.300 57.451 58.000 -0.416 0.000 1.177 99 F CB 0.019 38.583 39.000 -0.725 0.000 0.974 99 F HN 0.910 nan 8.300 nan 0.000 0.541 100 A N 4.908 127.342 122.820 -0.644 0.000 2.131 100 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 100 A C 2.000 179.194 177.584 -0.649 0.000 1.158 100 A CA 1.474 53.170 52.037 -0.567 0.000 0.665 100 A CB -0.458 18.239 19.000 -0.506 0.000 0.795 100 A HN 0.748 nan 8.150 nan 0.000 0.460 101 E N -0.687 118.880 120.200 -1.055 0.000 2.208 101 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 101 E C 1.595 177.848 176.600 -0.578 0.000 0.988 101 E CA 0.821 56.749 56.400 -0.787 0.000 0.828 101 E CB -0.434 28.741 29.700 -0.876 0.000 0.763 101 E HN 0.796 nan 8.360 nan 0.000 0.478 102 Y N 1.347 121.291 120.300 -0.593 0.000 2.128 102 Y HA -0.129 4.421 4.550 -0.000 0.000 0.284 102 Y C 2.381 177.785 175.900 -0.826 0.000 1.154 102 Y CA 0.693 58.318 58.100 -0.791 0.000 1.149 102 Y CB -0.936 37.179 38.460 -0.575 0.000 0.976 102 Y HN 0.133 nan 8.280 nan 0.000 0.505 103 E N 0.292 120.258 120.200 -0.389 0.000 2.031 103 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 103 E C 1.687 178.093 176.600 -0.324 0.000 0.994 103 E CA 1.471 57.692 56.400 -0.298 0.000 0.800 103 E CB -0.044 29.590 29.700 -0.111 0.000 0.752 103 E HN 0.408 nan 8.360 nan 0.000 0.447 104 D N 0.132 120.345 120.400 -0.312 0.000 2.123 104 D HA -0.182 4.458 4.640 -0.000 0.000 0.196 104 D C 1.762 177.907 176.300 -0.258 0.000 0.992 104 D CA 1.341 55.214 54.000 -0.213 0.000 0.833 104 D CB -0.335 40.395 40.800 -0.118 0.000 0.954 104 D HN 0.248 nan 8.370 nan 0.000 0.455 105 A N 0.496 122.982 122.820 -0.558 0.000 1.855 105 A HA -0.177 4.143 4.320 -0.000 0.000 0.215 105 A C 2.606 179.990 177.584 -0.332 0.000 1.191 105 A CA 1.381 53.033 52.037 -0.641 0.000 0.613 105 A CB -1.025 17.438 19.000 -0.895 0.000 0.829 105 A HN 0.350 nan 8.150 nan 0.000 0.442 106 C N -1.012 117.953 119.300 -0.558 0.000 2.413 106 C HA 0.014 4.474 4.460 -0.000 0.000 0.276 106 C C 1.930 176.801 174.990 -0.199 0.000 1.248 106 C CA 0.742 59.419 59.018 -0.569 0.000 1.742 106 C CB -1.436 25.883 27.740 -0.701 0.000 2.017 106 C HN 0.683 nan 8.230 nan 0.000 0.481 110 E N 0.467 120.746 120.200 0.132 0.000 2.269 110 E HA -0.251 4.099 4.350 -0.000 0.000 0.223 110 E C -0.267 176.424 176.600 0.152 0.000 1.244 110 E CA 0.665 57.127 56.400 0.104 0.000 0.713 110 E CB -1.111 28.623 29.700 0.057 0.000 1.178 110 E HN 0.614 nan 8.360 nan 0.000 0.370 111 H N 0.653 119.737 119.070 0.024 0.000 2.771 111 H HA 0.070 4.625 4.556 -0.001 0.000 0.364 111 H C 0.575 175.891 175.328 -0.021 0.000 1.133 111 H CA 0.243 56.303 56.048 0.020 0.000 1.423 111 H CB 0.593 30.351 29.762 -0.007 0.000 1.425 111 H HN 0.213 nan 8.280 nan 0.000 0.606 112 E N 2.221 122.462 120.200 0.069 0.000 2.052 112 E HA 0.163 4.512 4.350 -0.000 0.000 0.283 112 E C -0.710 175.874 176.600 -0.025 0.000 1.071 112 E CA -0.387 56.019 56.400 0.010 0.000 0.851 112 E CB 1.160 30.859 29.700 -0.001 0.000 1.066 112 E HN 0.169 nan 8.360 nan 0.000 0.396 113 V N 4.233 124.078 119.914 -0.116 0.000 2.383 113 V HA 0.127 4.247 4.120 -0.000 0.000 0.275 113 V C -0.081 175.773 176.094 -0.401 0.000 1.036 113 V CA -0.646 61.483 62.300 -0.285 0.000 0.889 113 V CB 0.996 32.565 31.823 -0.424 0.000 0.985 113 V HN 0.829 nan 8.190 nan 0.000 0.459 114 C N 5.891 124.976 119.300 -0.359 0.000 2.351 114 C HA 0.654 5.114 4.460 -0.000 0.000 0.326 114 C C -0.023 174.767 174.990 -0.333 0.000 1.272 114 C CA -1.067 57.779 59.018 -0.287 0.000 1.650 114 C CB 0.134 27.801 27.740 -0.122 0.000 2.257 114 C HN 0.650 nan 8.230 nan 0.000 0.505 115 F N 1.568 121.540 119.950 0.036 0.000 2.370 115 F HA 0.567 5.094 4.527 -0.000 0.000 0.319 115 F C 0.013 175.893 175.800 0.134 0.000 1.129 115 F CA -0.331 57.703 58.000 0.058 0.000 1.109 115 F CB 0.549 39.560 39.000 0.018 0.000 1.262 115 F HN 0.585 nan 8.300 nan 0.000 0.534 116 Y N 1.514 121.936 120.300 0.204 0.000 2.480 116 Y HA 0.367 4.917 4.550 -0.000 0.000 0.329 116 Y C -2.834 173.117 175.900 0.085 0.000 1.127 116 Y CA -2.603 55.550 58.100 0.088 0.000 1.037 116 Y CB 1.966 40.437 38.460 0.018 0.000 1.320 116 Y HN 0.298 nan 8.280 nan 0.000 0.446 117 P HA 0.068 nan 4.420 nan 0.000 0.267 117 P C 0.187 177.446 177.300 -0.068 0.000 1.205 117 P CA 0.397 63.347 63.100 -0.249 0.000 0.765 117 P CB 1.084 32.575 31.700 -0.348 0.000 0.828 118 S N 1.471 117.189 115.700 0.029 0.000 2.489 118 S HA -0.080 4.390 4.470 -0.000 0.000 0.228 118 S C 1.218 175.858 174.600 0.066 0.000 0.995 118 S CA 0.598 58.854 58.200 0.093 0.000 0.934 118 S CB -0.766 62.478 63.200 0.073 0.000 0.771 118 S HN 0.446 nan 8.310 nan 0.000 0.522 119 N N 1.350 120.062 118.700 0.019 0.000 2.383 119 N HA 0.059 4.799 4.740 -0.000 0.000 0.192 119 N C -0.434 175.093 175.510 0.029 0.000 1.141 119 N CA 0.201 53.278 53.050 0.044 0.000 0.851 119 N CB 0.288 38.823 38.487 0.079 0.000 0.976 119 N HN 0.557 nan 8.380 nan 0.000 0.465 120 E N 0.395 120.599 120.200 0.007 0.000 2.259 120 E HA 0.111 4.460 4.350 -0.000 0.000 0.257 120 E C -0.742 175.970 176.600 0.186 0.000 0.998 120 E CA -0.607 55.820 56.400 0.045 0.000 0.866 120 E CB 0.655 30.317 29.700 -0.063 0.000 1.220 120 E HN -0.048 nan 8.360 nan 0.000 0.415 121 D N 0.607 121.131 120.400 0.208 0.000 2.336 121 D HA 0.030 4.670 4.640 -0.000 0.000 0.249 121 D C 0.839 177.315 176.300 0.294 0.000 1.213 121 D CA -0.327 53.799 54.000 0.211 0.000 0.870 121 D CB 0.290 41.177 40.800 0.145 0.000 1.076 121 D HN 0.348 nan 8.370 nan 0.000 0.483 122 I N 3.814 124.553 120.570 0.281 0.000 2.381 122 I HA -0.140 4.030 4.170 -0.000 0.000 0.255 122 I C 2.048 178.297 176.117 0.220 0.000 1.140 122 I CA 1.724 63.149 61.300 0.209 0.000 1.404 122 I CB -0.208 37.935 38.000 0.237 0.000 1.075 122 I HN 0.613 nan 8.210 nan 0.000 0.433 123 G N -0.014 108.922 108.800 0.226 0.000 2.559 123 G HA2 -0.155 3.804 3.960 -0.000 0.000 0.216 123 G HA3 -0.155 3.804 3.960 -0.000 0.000 0.216 123 G C 0.922 175.987 174.900 0.275 0.000 1.126 123 G CA 0.641 45.903 45.100 0.269 0.000 0.778 123 G HN 0.642 nan 8.290 nan 0.000 0.543 124 E N 0.199 120.504 120.200 0.174 0.000 2.815 124 E HA 0.538 4.888 4.350 -0.000 0.000 0.211 124 E C 0.407 176.996 176.600 -0.019 0.000 1.004 124 E CA -0.395 56.079 56.400 0.125 0.000 1.173 124 E CB 0.584 30.364 29.700 0.134 0.000 1.163 124 E HN 0.197 nan 8.360 nan 0.000 0.449 125 A N 1.190 123.803 122.820 -0.344 0.000 2.286 125 A HA 0.230 4.550 4.320 -0.000 0.000 0.286 125 A C -0.248 176.933 177.584 -0.672 0.000 1.097 125 A CA -0.571 50.971 52.037 -0.825 0.000 0.821 125 A CB 0.732 18.742 19.000 -1.650 0.000 1.076 125 A HN 0.133 nan 8.150 nan 0.000 0.490 126 D N 0.557 120.655 120.400 -0.503 0.000 2.338 126 D HA 0.290 4.930 4.640 -0.000 0.000 0.255 126 D C -0.392 175.619 176.300 -0.482 0.000 1.237 126 D CA 0.208 54.021 54.000 -0.312 0.000 0.883 126 D CB -0.183 40.523 40.800 -0.157 0.000 1.087 126 D HN 0.319 nan 8.370 nan 0.000 0.485 127 F N 1.570 121.394 119.950 -0.210 0.000 2.664 127 F HA 0.112 4.639 4.527 -0.000 0.000 0.303 127 F C 2.314 178.025 175.800 -0.147 0.000 1.092 127 F CA -0.317 57.521 58.000 -0.269 0.000 1.305 127 F CB 0.299 38.963 39.000 -0.560 0.000 1.054 127 F HN 0.270 nan 8.300 nan 0.000 0.565 128 S N -0.221 115.503 115.700 0.039 0.000 2.382 128 S HA -0.081 4.389 4.470 -0.000 0.000 0.228 128 S C 0.918 175.530 174.600 0.019 0.000 1.027 128 S CA 1.003 59.230 58.200 0.045 0.000 0.991 128 S CB -0.185 63.034 63.200 0.032 0.000 0.823 128 S HN 0.318 nan 8.310 nan 0.000 0.469 132 F N 1.115 121.024 119.950 -0.068 0.000 2.563 132 F HA 0.552 5.079 4.527 -0.001 0.000 0.316 132 F C -0.229 175.498 175.800 -0.122 0.000 1.076 132 F CA -1.007 56.907 58.000 -0.143 0.000 0.921 132 F CB 2.402 41.429 39.000 0.046 0.000 1.209 132 F HN -0.063 nan 8.300 nan 0.000 0.462 133 C N 3.045 122.241 119.300 -0.173 0.000 2.397 133 C HA 0.640 5.100 4.460 -0.000 0.000 0.325 133 C C -1.600 173.368 174.990 -0.037 0.000 1.201 133 C CA -0.818 58.154 59.018 -0.077 0.000 1.377 133 C CB -0.407 27.119 27.740 -0.356 0.000 2.038 133 C HN 0.824 nan 8.230 nan 0.000 0.457 134 W N 7.212 128.476 121.300 -0.060 0.000 2.291 134 W HA 0.665 5.325 4.660 -0.000 0.000 0.312 134 W C -0.600 175.841 176.519 -0.130 0.000 1.061 134 W CA -0.770 56.469 57.345 -0.176 0.000 1.296 134 W CB 0.812 30.089 29.460 -0.304 0.000 1.223 134 W HN 0.314 nan 8.180 nan 0.000 0.421 135 L N 3.812 125.051 121.223 0.026 0.000 2.370 135 L HA 0.549 4.888 4.340 -0.000 0.000 0.266 135 L C -0.380 176.515 176.870 0.041 0.000 1.002 135 L CA -1.388 53.504 54.840 0.086 0.000 0.818 135 L CB 1.485 43.623 42.059 0.132 0.000 1.325 135 L HN 0.464 nan 8.230 nan 0.000 0.418 136 C N 3.137 122.520 119.300 0.139 0.000 2.441 136 C HA 0.797 5.256 4.460 -0.000 0.000 0.318 136 C C -0.524 174.540 174.990 0.123 0.000 1.222 136 C CA -0.550 58.566 59.018 0.162 0.000 1.474 136 C CB 0.796 28.732 27.740 0.327 0.000 2.125 136 C HN 0.984 nan 8.230 nan 0.000 0.479 137 N N 5.107 123.858 118.700 0.086 0.000 2.549 137 N HA 0.589 5.329 4.740 -0.000 0.000 0.290 137 N C -3.127 172.410 175.510 0.046 0.000 1.122 137 N CA -0.803 52.277 53.050 0.051 0.000 0.885 137 N CB 2.080 40.583 38.487 0.026 0.000 1.455 137 N HN 0.366 nan 8.380 nan 0.000 0.521 138 P HA 0.121 nan 4.420 nan 0.000 0.270 138 P C -0.936 176.365 177.300 0.002 0.000 1.223 138 P CA -0.257 62.823 63.100 -0.033 0.000 0.785 138 P CB 0.515 32.126 31.700 -0.148 0.000 0.923 139 N N 1.549 120.247 118.700 -0.002 0.000 2.499 139 N HA 0.105 4.845 4.740 -0.000 0.000 0.281 139 N C -0.391 175.171 175.510 0.086 0.000 1.098 139 N CA -0.380 52.709 53.050 0.066 0.000 0.979 139 N CB 0.048 38.578 38.487 0.071 0.000 1.121 139 N HN 0.252 nan 8.380 nan 0.000 0.466 140 N N 3.200 121.950 118.700 0.082 0.000 2.444 140 N HA 0.335 5.074 4.740 -0.000 0.000 0.271 140 N C -2.208 173.275 175.510 -0.045 0.000 1.069 140 N CA -1.938 51.103 53.050 -0.015 0.000 0.965 140 N CB 1.332 39.748 38.487 -0.119 0.000 1.092 140 N HN 0.436 nan 8.380 nan 0.000 0.476 141 P HA 0.221 nan 4.420 nan 0.000 0.275 141 P C 0.051 177.301 177.300 -0.084 0.000 1.310 141 P CA 0.054 62.990 63.100 -0.273 0.000 0.904 141 P CB 0.771 31.990 31.700 -0.802 0.000 1.381 142 D N 1.095 121.404 120.400 -0.151 0.000 2.144 142 D HA -0.050 4.590 4.640 -0.000 0.000 0.199 142 D C 1.813 178.035 176.300 -0.129 0.000 0.984 142 D CA 2.136 56.016 54.000 -0.201 0.000 0.834 142 D CB -0.700 39.993 40.800 -0.177 0.000 0.955 142 D HN 0.213 nan 8.370 nan 0.000 0.465 143 G N 0.512 109.226 108.800 -0.144 0.000 2.155 143 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.257 143 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.257 143 G C 0.465 175.274 174.900 -0.152 0.000 0.983 143 G CA 0.246 45.165 45.100 -0.302 0.000 0.676 143 G HN 0.333 nan 8.290 nan 0.000 0.528 144 R N 0.294 120.751 120.500 -0.071 0.000 2.480 144 R HA 0.239 4.579 4.340 -0.000 0.000 0.303 144 R C -0.350 175.940 176.300 -0.017 0.000 0.985 144 R CA -0.157 55.932 56.100 -0.017 0.000 1.051 144 R CB 0.157 30.466 30.300 0.015 0.000 0.935 144 R HN 0.289 nan 8.270 nan 0.000 0.410 145 L N 6.595 127.809 121.223 -0.016 0.000 2.305 145 L HA 0.345 4.684 4.340 -0.000 0.000 0.284 145 L C -1.139 175.734 176.870 0.006 0.000 1.013 145 L CA -0.979 53.853 54.840 -0.014 0.000 0.819 145 L CB 1.416 43.456 42.059 -0.033 0.000 1.227 145 L HN 0.433 nan 8.230 nan 0.000 0.417 146 L N 4.640 125.871 121.223 0.013 0.000 2.312 146 L HA 0.385 4.725 4.340 -0.000 0.000 0.281 146 L C 0.546 177.415 176.870 -0.002 0.000 1.070 146 L CA -0.183 54.665 54.840 0.014 0.000 0.805 146 L CB 1.062 43.133 42.059 0.020 0.000 1.174 146 L HN 0.545 nan 8.230 nan 0.000 0.434 147 Q N 2.658 122.455 119.800 -0.005 0.000 2.364 147 Q HA 0.038 4.378 4.340 -0.000 0.000 0.267 147 Q C 1.206 177.192 176.000 -0.023 0.000 0.999 147 Q CA 0.074 55.870 55.803 -0.013 0.000 0.886 147 Q CB 0.839 29.569 28.738 -0.012 0.000 1.243 147 Q HN 0.498 nan 8.270 nan 0.000 0.415 148 R N 1.847 122.333 120.500 -0.022 0.000 2.162 148 R HA -0.285 4.054 4.340 -0.000 0.000 0.245 148 R C 1.955 178.227 176.300 -0.046 0.000 1.129 148 R CA 2.611 58.693 56.100 -0.031 0.000 0.940 148 R CB -0.645 29.643 30.300 -0.020 0.000 0.875 148 R HN 0.785 nan 8.270 nan 0.000 0.437 149 T N -0.604 113.926 114.554 -0.039 0.000 2.778 149 T HA -0.233 4.117 4.350 -0.000 0.000 0.269 149 T C 1.705 176.368 174.700 -0.060 0.000 1.050 149 T CA 2.047 64.119 62.100 -0.047 0.000 1.137 149 T CB -0.289 68.558 68.868 -0.035 0.000 0.860 149 T HN 0.610 nan 8.240 nan 0.000 0.468 150 E N 0.206 120.375 120.200 -0.051 0.000 2.158 150 E HA 0.045 4.395 4.350 -0.000 0.000 0.191 150 E C 2.038 178.582 176.600 -0.093 0.000 0.982 150 E CA 0.958 57.327 56.400 -0.052 0.000 0.823 150 E CB -0.546 29.142 29.700 -0.020 0.000 0.766 150 E HN 0.729 nan 8.360 nan 0.000 0.468 151 I N 0.040 120.544 120.570 -0.109 0.000 2.252 151 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 151 I C 1.637 177.608 176.117 -0.244 0.000 1.102 151 I CA 0.379 61.567 61.300 -0.187 0.000 1.385 151 I CB -0.233 37.677 38.000 -0.149 0.000 1.064 151 I HN 0.171 nan 8.210 nan 0.000 0.414 152 L N 0.517 121.638 121.223 -0.170 0.000 2.043 152 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 152 L C 2.553 179.310 176.870 -0.189 0.000 1.075 152 L CA 1.730 56.471 54.840 -0.165 0.000 0.752 152 L CB -1.243 40.750 42.059 -0.109 0.000 0.891 152 L HN 0.151 nan 8.230 nan 0.000 0.432 153 R N -1.099 119.301 120.500 -0.166 0.000 2.091 153 R HA -0.178 4.162 4.340 -0.000 0.000 0.238 153 R C 2.161 178.318 176.300 -0.238 0.000 1.136 153 R CA 1.155 57.155 56.100 -0.166 0.000 0.959 153 R CB -0.267 29.965 30.300 -0.114 0.000 0.856 153 R HN 0.150 nan 8.270 nan 0.000 0.437 154 L N 0.039 121.083 121.223 -0.300 0.000 1.994 154 L HA -0.184 4.155 4.340 -0.000 0.000 0.208 154 L C 2.021 178.545 176.870 -0.578 0.000 1.071 154 L CA 1.532 56.104 54.840 -0.446 0.000 0.745 154 L CB -0.903 40.733 42.059 -0.705 0.000 0.892 154 L HN 0.209 nan 8.230 nan 0.000 0.431 155 L N -0.510 120.344 121.223 -0.615 0.000 2.043 155 L HA -0.257 4.082 4.340 -0.000 0.000 0.212 155 L C 2.128 178.859 176.870 -0.232 0.000 1.075 155 L CA 1.860 56.444 54.840 -0.427 0.000 0.752 155 L CB -1.583 40.290 42.059 -0.310 0.000 0.891 155 L HN 0.454 nan 8.230 nan 0.000 0.432 156 N N -1.029 117.534 118.700 -0.227 0.000 2.376 156 N HA -0.101 4.639 4.740 -0.000 0.000 0.177 156 N C 0.924 176.300 175.510 -0.223 0.000 1.024 156 N CA 0.609 53.551 53.050 -0.179 0.000 0.893 156 N CB 0.086 38.483 38.487 -0.149 0.000 0.980 156 N HN 0.272 nan 8.380 nan 0.000 0.439 157 D N -0.461 119.725 120.400 -0.355 0.000 2.349 157 D HA 0.023 4.663 4.640 -0.000 0.000 0.215 157 D C -0.367 175.450 176.300 -0.805 0.000 1.016 157 D CA 0.794 54.448 54.000 -0.577 0.000 0.870 157 D CB 0.132 40.506 40.800 -0.709 0.000 0.917 157 D HN 0.429 nan 8.370 nan 0.000 0.524 158 H N -1.543 117.461 119.070 -0.110 0.000 2.596 158 H HA 0.211 4.767 4.556 -0.001 0.000 0.240 158 H C -2.037 173.282 175.328 -0.015 0.000 1.406 158 H CA -1.129 54.875 56.048 -0.073 0.000 1.504 158 H CB 1.484 31.147 29.762 -0.164 0.000 1.688 158 H HN -0.130 nan 8.280 nan 0.000 0.546 159 P HA -0.081 nan 4.420 nan 0.000 0.229 159 P C 0.610 177.906 177.300 -0.007 0.000 1.160 159 P CA 0.906 64.010 63.100 0.006 0.000 0.777 159 P CB 0.470 32.158 31.700 -0.019 0.000 0.814 160 D N -1.783 118.617 120.400 0.000 0.000 2.339 160 D HA 0.048 4.687 4.640 -0.000 0.000 0.217 160 D C 0.135 176.363 176.300 -0.121 0.000 1.050 160 D CA 0.711 54.684 54.000 -0.045 0.000 0.856 160 D CB 0.011 40.801 40.800 -0.015 0.000 0.922 160 D HN 0.095 nan 8.370 nan 0.000 0.518 161 T N 0.556 115.031 114.554 -0.133 0.000 2.770 161 T HA 0.283 4.633 4.350 -0.000 0.000 0.283 161 T C 0.116 174.598 174.700 -0.365 0.000 0.988 161 T CA -0.376 61.521 62.100 -0.338 0.000 0.957 161 T CB 1.962 70.530 68.868 -0.501 0.000 0.930 161 T HN -0.232 nan 8.240 nan 0.000 0.443 162 T N 4.219 118.452 114.554 -0.535 0.000 2.780 162 T HA 0.382 4.732 4.350 -0.000 0.000 0.294 162 T C -0.236 174.195 174.700 -0.449 0.000 0.949 162 T CA -0.128 61.705 62.100 -0.445 0.000 1.074 162 T CB -0.171 68.307 68.868 -0.651 0.000 0.910 162 T HN 0.328 nan 8.240 nan 0.000 0.501 163 F N 2.523 122.313 119.950 -0.267 0.000 2.411 163 F HA 0.392 4.918 4.527 -0.001 0.000 0.355 163 F C 0.388 176.007 175.800 -0.301 0.000 1.117 163 F CA -0.903 56.962 58.000 -0.226 0.000 1.139 163 F CB 0.944 39.840 39.000 -0.172 0.000 1.120 163 F HN 0.171 nan 8.300 nan 0.000 0.493 164 V N 5.921 125.650 119.914 -0.308 0.000 2.348 164 V HA 0.194 4.314 4.120 -0.000 0.000 0.270 164 V C -0.046 175.891 176.094 -0.261 0.000 1.037 164 V CA -0.562 61.480 62.300 -0.430 0.000 0.872 164 V CB 1.311 32.556 31.823 -0.963 0.000 1.002 164 V HN 0.582 nan 8.190 nan 0.000 0.464 165 L N 4.599 125.729 121.223 -0.155 0.000 2.272 165 L HA 0.420 4.760 4.340 -0.000 0.000 0.284 165 L C 0.067 176.880 176.870 -0.095 0.000 1.045 165 L CA -0.480 54.300 54.840 -0.101 0.000 0.842 165 L CB 1.050 43.056 42.059 -0.087 0.000 1.224 165 L HN 0.611 nan 8.230 nan 0.000 0.430 166 D N 3.777 124.152 120.400 -0.042 0.000 2.382 166 D HA -0.003 4.637 4.640 -0.000 0.000 0.259 166 D C 0.314 176.553 176.300 -0.101 0.000 1.224 166 D CA 0.308 54.342 54.000 0.057 0.000 0.894 166 D CB 1.070 42.002 40.800 0.220 0.000 1.127 166 D HN 0.446 nan 8.370 nan 0.000 0.487 167 Q N 2.359 121.972 119.800 -0.312 0.000 2.188 167 Q HA 0.095 4.435 4.340 -0.000 0.000 0.212 167 Q C 1.389 177.094 176.000 -0.492 0.000 0.846 167 Q CA -0.090 55.403 55.803 -0.517 0.000 0.989 167 Q CB 0.520 28.550 28.738 -1.181 0.000 1.114 167 Q HN 0.408 nan 8.270 nan 0.000 0.488 168 S N 0.207 115.620 115.700 -0.478 0.000 2.402 168 S HA -0.142 4.328 4.470 -0.000 0.000 0.233 168 S C 0.640 174.676 174.600 -0.939 0.000 1.030 168 S CA 1.328 59.091 58.200 -0.729 0.000 1.003 168 S CB -0.094 62.433 63.200 -1.123 0.000 0.813 168 S HN 0.484 nan 8.310 nan 0.000 0.477 169 Y N 0.109 120.152 120.300 -0.428 0.000 2.681 169 Y HA 0.300 4.850 4.550 -0.000 0.000 0.267 169 Y C 1.559 177.353 175.900 -0.177 0.000 1.166 169 Y CA -0.694 57.079 58.100 -0.544 0.000 1.209 169 Y CB -0.517 37.584 38.460 -0.599 0.000 1.161 169 Y HN 0.108 nan 8.280 nan 0.000 0.534 170 V N -3.343 116.560 119.914 -0.019 0.000 2.688 170 V HA -0.212 3.908 4.120 -0.000 0.000 0.256 170 V C 1.566 177.754 176.094 0.157 0.000 1.084 170 V CA 2.182 64.521 62.300 0.064 0.000 1.103 170 V CB -0.589 31.266 31.823 0.054 0.000 0.688 170 V HN 0.340 nan 8.190 nan 0.000 0.480 171 S N -0.397 115.451 115.700 0.248 0.000 2.558 171 S HA 0.331 4.801 4.470 -0.000 0.000 0.217 171 S C 1.157 176.001 174.600 0.407 0.000 0.975 171 S CA 0.374 58.751 58.200 0.295 0.000 0.912 171 S CB -0.432 62.920 63.200 0.253 0.000 0.776 171 S HN 0.737 nan 8.310 nan 0.000 0.526 172 F N 1.776 121.785 119.950 0.098 0.000 2.773 172 F HA 0.183 4.710 4.527 -0.001 0.000 0.304 172 F C 1.294 177.063 175.800 -0.051 0.000 1.129 172 F CA -0.223 57.809 58.000 0.054 0.000 1.378 172 F CB 0.396 39.449 39.000 0.088 0.000 1.095 172 F HN 0.075 nan 8.300 nan 0.000 0.565 173 T N -1.977 112.661 114.554 0.140 0.000 2.883 173 T HA 0.208 4.558 4.350 -0.000 0.000 0.301 173 T C 0.629 175.352 174.700 0.039 0.000 1.158 173 T CA -0.387 61.739 62.100 0.043 0.000 1.007 173 T CB 1.959 70.841 68.868 0.022 0.000 1.186 173 T HN -0.169 nan 8.240 nan 0.000 0.499 174 T N 1.689 116.250 114.554 0.012 0.000 3.044 174 T HA 0.229 4.578 4.350 -0.000 0.000 0.250 174 T C 0.496 175.202 174.700 0.010 0.000 1.081 174 T CA 0.177 62.284 62.100 0.011 0.000 1.040 174 T CB -0.040 68.828 68.868 -0.001 0.000 0.962 174 T HN 0.539 nan 8.240 nan 0.000 0.506 175 E N 2.569 122.773 120.200 0.007 0.000 2.392 175 E HA 0.119 4.468 4.350 -0.000 0.000 0.256 175 E C 0.091 176.698 176.600 0.012 0.000 1.145 175 E CA -0.241 56.161 56.400 0.004 0.000 0.929 175 E CB 0.485 30.184 29.700 -0.003 0.000 0.998 175 E HN 0.497 nan 8.360 nan 0.000 0.442 176 E N 0.561 120.766 120.200 0.008 0.000 2.331 176 E HA 0.406 4.756 4.350 -0.000 0.000 0.272 176 E C -0.277 176.330 176.600 0.012 0.000 1.036 176 E CA -0.817 55.590 56.400 0.013 0.000 0.864 176 E CB 1.059 30.764 29.700 0.009 0.000 1.035 176 E HN 0.252 nan 8.360 nan 0.000 0.408 177 V N 0.065 119.992 119.914 0.022 0.000 3.103 177 V HA 0.487 4.607 4.120 -0.000 0.000 0.318 177 V C 0.133 176.239 176.094 0.020 0.000 1.114 177 V CA -1.352 60.961 62.300 0.021 0.000 1.020 177 V CB 0.999 32.845 31.823 0.038 0.000 1.085 177 V HN 0.628 nan 8.190 nan 0.000 0.446 178 I N 2.818 123.394 120.570 0.009 0.000 2.892 178 I HA 0.359 4.529 4.170 -0.000 0.000 0.287 178 I C 0.893 177.048 176.117 0.064 0.000 1.205 178 I CA 0.756 62.064 61.300 0.012 0.000 1.409 178 I CB 0.196 38.186 38.000 -0.017 0.000 1.367 178 I HN 0.881 nan 8.210 nan 0.000 0.597 179 R N 4.724 125.271 120.500 0.078 0.000 2.855 179 R HA 0.518 4.858 4.340 -0.000 0.000 0.266 179 R C -2.527 173.850 176.300 0.128 0.000 1.034 179 R CA -1.686 54.496 56.100 0.137 0.000 0.944 179 R CB -0.171 30.184 30.300 0.092 0.000 1.219 179 R HN 0.150 nan 8.270 nan 0.000 0.474 180 P HA -0.193 nan 4.420 nan 0.000 0.215 180 P C 1.113 178.450 177.300 0.060 0.000 1.157 180 P CA 2.159 65.321 63.100 0.104 0.000 0.874 180 P CB -0.110 31.610 31.700 0.033 0.000 0.790 181 A N -0.622 122.220 122.820 0.038 0.000 2.248 181 A HA -0.141 4.179 4.320 -0.000 0.000 0.210 181 A C 1.660 179.253 177.584 0.015 0.000 1.174 181 A CA 1.182 53.233 52.037 0.022 0.000 0.750 181 A CB -1.147 17.861 19.000 0.014 0.000 0.780 181 A HN 0.101 nan 8.150 nan 0.000 0.478 182 D N 0.339 120.750 120.400 0.017 0.000 2.269 182 D HA -0.123 4.516 4.640 -0.000 0.000 0.208 182 D C 1.897 178.191 176.300 -0.011 0.000 0.963 182 D CA 1.307 55.306 54.000 -0.002 0.000 0.864 182 D CB -0.282 40.512 40.800 -0.010 0.000 0.936 182 D HN 0.797 nan 8.370 nan 0.000 0.505 183 I N -0.841 119.731 120.570 0.002 0.000 2.423 183 I HA -0.168 4.002 4.170 -0.000 0.000 0.254 183 I C 0.390 176.504 176.117 -0.006 0.000 1.151 183 I CA 0.776 62.072 61.300 -0.006 0.000 1.421 183 I CB -0.419 37.588 38.000 0.011 0.000 1.079 183 I HN -0.280 nan 8.210 nan 0.000 0.431 184 K N 2.368 122.768 120.400 -0.000 0.000 2.451 184 K HA 0.223 4.543 4.320 -0.000 0.000 0.280 184 K C 1.141 177.736 176.600 -0.008 0.000 1.020 184 K CA 0.730 57.018 56.287 0.000 0.000 1.008 184 K CB 0.271 32.772 32.500 0.002 0.000 0.917 184 K HN 0.518 nan 8.250 nan 0.000 0.478 185 G N 2.486 111.283 108.800 -0.006 0.000 2.189 185 G HA2 -0.339 3.620 3.960 -0.000 0.000 0.267 185 G HA3 -0.339 3.620 3.960 -0.000 0.000 0.267 185 G C -0.201 174.688 174.900 -0.018 0.000 0.975 185 G CA 0.792 45.885 45.100 -0.011 0.000 0.644 185 G HN 0.681 nan 8.290 nan 0.000 0.537 186 R N -2.374 118.114 120.500 -0.020 0.000 2.836 186 R HA 0.883 5.223 4.340 -0.000 0.000 0.269 186 R C 0.196 176.482 176.300 -0.023 0.000 1.010 186 R CA -1.145 54.938 56.100 -0.029 0.000 0.930 186 R CB 1.069 31.340 30.300 -0.048 0.000 1.218 186 R HN -0.058 nan 8.270 nan 0.000 0.473 187 K N 0.225 120.609 120.400 -0.026 0.000 2.464 187 K HA 0.084 4.404 4.320 -0.000 0.000 0.206 187 K C 0.436 177.000 176.600 -0.060 0.000 1.186 187 K CA 0.396 56.673 56.287 -0.018 0.000 0.990 187 K CB 0.384 32.889 32.500 0.009 0.000 1.003 187 K HN 0.728 nan 8.250 nan 0.000 0.562 188 N N 0.750 119.411 118.700 -0.065 0.000 2.314 188 N HA 0.025 4.764 4.740 -0.000 0.000 0.200 188 N C -0.239 175.225 175.510 -0.077 0.000 1.135 188 N CA -0.174 52.829 53.050 -0.077 0.000 0.835 188 N CB 0.011 38.500 38.487 0.002 0.000 0.989 188 N HN 0.031 nan 8.380 nan 0.000 0.478 189 L N 0.366 121.517 121.223 -0.120 0.000 2.313 189 L HA 0.632 4.972 4.340 -0.000 0.000 0.283 189 L C -0.828 175.920 176.870 -0.202 0.000 1.013 189 L CA -0.696 54.070 54.840 -0.124 0.000 0.816 189 L CB 1.746 43.750 42.059 -0.092 0.000 1.236 189 L HN -0.142 nan 8.230 nan 0.000 0.419 193 Y N 1.735 121.743 120.300 -0.487 0.000 2.432 193 Y HA 0.768 5.318 4.550 0.001 0.000 0.322 193 Y C 0.784 176.469 175.900 -0.359 0.000 1.246 193 Y CA -0.042 57.712 58.100 -0.577 0.000 1.268 193 Y CB 2.065 39.847 38.460 -1.131 0.000 1.276 193 Y HN 0.634 nan 8.280 nan 0.000 0.499 194 S N 0.599 116.238 115.700 -0.102 0.000 2.536 194 S HA 0.449 4.919 4.470 -0.000 0.000 0.287 194 S C -0.568 174.060 174.600 0.047 0.000 1.101 194 S CA -0.569 57.656 58.200 0.041 0.000 0.950 194 S CB 0.503 63.756 63.200 0.088 0.000 1.056 194 S HN 0.578 nan 8.310 nan 0.000 0.481 195 F N 1.805 121.876 119.950 0.203 0.000 2.731 195 F HA 0.142 4.669 4.527 -0.001 0.000 0.298 195 F C 2.469 178.399 175.800 0.217 0.000 1.106 195 F CA 0.332 58.540 58.000 0.347 0.000 1.329 195 F CB 0.374 39.562 39.000 0.314 0.000 1.100 195 F HN 0.666 nan 8.300 nan 0.000 0.592 196 S N -1.335 114.471 115.700 0.176 0.000 2.428 196 S HA -0.107 4.363 4.470 -0.000 0.000 0.230 196 S C 1.573 176.106 174.600 -0.111 0.000 1.014 196 S CA 0.964 59.147 58.200 -0.029 0.000 0.957 196 S CB -0.474 62.614 63.200 -0.187 0.000 0.784 196 S HN 0.411 nan 8.310 nan 0.000 0.499 197 H N 1.316 120.420 119.070 0.057 0.000 2.355 197 H HA 0.388 4.943 4.556 -0.001 0.000 0.312 197 H C 2.635 178.152 175.328 0.315 0.000 1.051 197 H CA 0.995 57.116 56.048 0.122 0.000 1.389 197 H CB -0.716 28.939 29.762 -0.178 0.000 1.455 197 H HN 0.505 nan 8.280 nan 0.000 0.575 198 A N 0.880 123.818 122.820 0.196 0.000 2.015 198 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 198 A C 0.994 178.590 177.584 0.020 0.000 1.163 198 A CA 1.346 53.418 52.037 0.057 0.000 0.646 198 A CB -0.565 18.128 19.000 -0.511 0.000 0.806 198 A HN 0.392 nan 8.150 nan 0.000 0.448 199 Y N -1.856 118.684 120.300 0.400 0.000 2.557 199 Y HA 0.434 4.984 4.550 0.000 0.000 0.247 199 Y C 1.591 177.648 175.900 0.263 0.000 1.164 199 Y CA -0.572 57.739 58.100 0.352 0.000 1.218 199 Y CB -0.184 38.411 38.460 0.225 0.000 1.210 199 Y HN 0.346 nan 8.280 nan 0.000 0.529 200 G N 1.933 110.918 108.800 0.309 0.000 2.143 200 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.248 200 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.248 200 G C 0.288 175.266 174.900 0.129 0.000 0.991 200 G CA 0.565 45.759 45.100 0.157 0.000 0.689 200 G HN 0.585 nan 8.290 nan 0.000 0.522 201 I N -2.862 117.808 120.570 0.166 0.000 2.997 201 I HA 0.385 4.554 4.170 -0.000 0.000 0.329 201 I C -0.694 175.471 176.117 0.081 0.000 1.367 201 I CA -2.166 59.205 61.300 0.119 0.000 0.902 201 I CB 0.875 38.954 38.000 0.132 0.000 2.104 201 I HN -0.102 nan 8.210 nan 0.000 0.581 202 P HA -0.134 nan 4.420 nan 0.000 0.218 202 P C 1.600 178.913 177.300 0.021 0.000 1.148 202 P CA 1.808 64.904 63.100 -0.007 0.000 0.822 202 P CB 0.144 31.827 31.700 -0.028 0.000 0.784 203 G N -0.469 108.346 108.800 0.025 0.000 2.534 203 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.217 203 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.217 203 G C 1.403 176.317 174.900 0.023 0.000 1.128 203 G CA 0.053 45.166 45.100 0.023 0.000 0.784 203 G HN 0.152 nan 8.290 nan 0.000 0.542 204 L N -0.236 121.004 121.223 0.029 0.000 2.270 204 L HA 0.290 4.630 4.340 -0.000 0.000 0.210 204 L C 0.858 177.747 176.870 0.030 0.000 1.104 204 L CA 0.328 55.181 54.840 0.021 0.000 0.804 204 L CB -0.443 41.626 42.059 0.017 0.000 0.937 204 L HN 0.192 nan 8.230 nan 0.000 0.450 205 R N 0.286 120.816 120.500 0.051 0.000 2.958 205 R HA -0.134 4.206 4.340 -0.000 0.000 0.277 205 R C -0.511 175.837 176.300 0.080 0.000 0.940 205 R CA 0.579 56.719 56.100 0.067 0.000 0.664 205 R CB -2.741 27.595 30.300 0.060 0.000 1.551 205 R HN 0.394 nan 8.270 nan 0.000 0.455 206 I N -0.948 119.693 120.570 0.118 0.000 2.722 206 I HA 0.791 4.961 4.170 -0.000 0.000 0.295 206 I C 0.199 176.508 176.117 0.320 0.000 1.161 206 I CA -0.275 61.112 61.300 0.145 0.000 1.032 206 I CB 2.340 40.337 38.000 -0.004 0.000 1.244 206 I HN 0.423 nan 8.210 nan 0.000 0.421 207 G N 4.618 113.619 108.800 0.334 0.000 2.634 207 G HA2 0.634 4.594 3.960 -0.000 0.000 0.309 207 G HA3 0.634 4.594 3.960 -0.000 0.000 0.309 207 G C -2.141 173.022 174.900 0.437 0.000 1.299 207 G CA -0.425 44.920 45.100 0.408 0.000 0.798 207 G HN 0.811 nan 8.290 nan 0.000 0.490 208 Y N -2.167 118.274 120.300 0.234 0.000 2.656 208 Y HA 0.789 5.339 4.550 0.001 0.000 0.334 208 Y C -1.198 174.809 175.900 0.179 0.000 1.179 208 Y CA -1.618 56.597 58.100 0.192 0.000 1.050 208 Y CB 1.117 39.700 38.460 0.205 0.000 1.308 208 Y HN 0.533 nan 8.280 nan 0.000 0.456 209 I N 2.336 123.102 120.570 0.326 0.000 2.493 209 I HA 0.585 4.755 4.170 -0.000 0.000 0.298 209 I C -1.039 175.263 176.117 0.309 0.000 0.998 209 I CA -1.385 60.060 61.300 0.242 0.000 1.137 209 I CB 2.057 40.186 38.000 0.215 0.000 1.310 209 I HN 0.467 nan 8.210 nan 0.000 0.445 210 V N 5.202 125.270 119.914 0.256 0.000 2.378 210 V HA 0.817 4.937 4.120 -0.000 0.000 0.288 210 V C -0.027 176.149 176.094 0.136 0.000 1.016 210 V CA -0.315 62.118 62.300 0.220 0.000 0.840 210 V CB 1.109 33.078 31.823 0.244 0.000 0.994 210 V HN 0.877 nan 8.190 nan 0.000 0.431 211 A N 3.537 126.442 122.820 0.143 0.000 2.594 211 A HA 0.892 5.212 4.320 -0.000 0.000 0.291 211 A C -0.071 177.587 177.584 0.123 0.000 1.105 211 A CA -0.106 51.994 52.037 0.105 0.000 0.694 211 A CB 1.082 20.211 19.000 0.215 0.000 1.291 211 A HN 0.992 nan 8.150 nan 0.000 0.410 212 N N 0.418 119.176 118.700 0.096 0.000 2.415 212 N HA 0.255 4.995 4.740 -0.000 0.000 0.248 212 N C 1.026 176.630 175.510 0.157 0.000 1.271 212 N CA 0.500 53.611 53.050 0.103 0.000 0.913 212 N CB -0.032 38.498 38.487 0.072 0.000 1.129 212 N HN 0.895 nan 8.380 nan 0.000 0.444 213 K N -0.844 119.626 120.400 0.116 0.000 2.147 213 K HA -0.173 4.147 4.320 -0.000 0.000 0.205 213 K C 0.113 176.789 176.600 0.126 0.000 1.049 213 K CA 1.830 58.183 56.287 0.111 0.000 0.936 213 K CB -0.054 32.489 32.500 0.071 0.000 0.722 213 K HN 0.583 nan 8.250 nan 0.000 0.446 214 D N 0.929 121.412 120.400 0.139 0.000 2.084 214 D HA -0.059 4.581 4.640 -0.000 0.000 0.196 214 D C 0.869 177.295 176.300 0.210 0.000 0.985 214 D CA 0.577 54.664 54.000 0.144 0.000 0.826 214 D CB -0.425 40.456 40.800 0.135 0.000 0.978 214 D HN 0.149 nan 8.370 nan 0.000 0.456 218 R N 0.711 121.142 120.500 -0.115 0.000 2.105 218 R HA -0.030 4.310 4.340 -0.000 0.000 0.239 218 R C 1.785 177.956 176.300 -0.215 0.000 1.135 218 R CA 1.725 57.681 56.100 -0.239 0.000 0.967 218 R CB -0.233 29.820 30.300 -0.412 0.000 0.861 218 R HN -0.039 nan 8.270 nan 0.000 0.442 219 V N 0.322 120.142 119.914 -0.156 0.000 2.453 219 V HA -0.132 3.988 4.120 -0.000 0.000 0.247 219 V C 2.202 178.321 176.094 0.040 0.000 1.048 219 V CA 1.770 64.058 62.300 -0.021 0.000 1.049 219 V CB -0.341 31.500 31.823 0.031 0.000 0.672 219 V HN 0.389 nan 8.190 nan 0.000 0.457 220 A N 0.004 122.818 122.820 -0.008 0.000 2.121 220 A HA 0.042 4.362 4.320 -0.000 0.000 0.218 220 A C 2.283 179.805 177.584 -0.103 0.000 1.154 220 A CA 1.381 53.405 52.037 -0.022 0.000 0.679 220 A CB -0.517 18.472 19.000 -0.019 0.000 0.795 220 A HN 0.547 nan 8.150 nan 0.000 0.458 221 A N -1.663 121.038 122.820 -0.199 0.000 2.178 221 A HA 0.112 4.432 4.320 -0.000 0.000 0.218 221 A C 1.238 178.437 177.584 -0.643 0.000 1.157 221 A CA 1.005 52.783 52.037 -0.432 0.000 0.689 221 A CB -0.575 18.079 19.000 -0.576 0.000 0.787 221 A HN 0.478 nan 8.150 nan 0.000 0.465 222 F N -0.555 119.346 119.950 -0.081 0.000 2.688 222 F HA 0.246 4.773 4.527 -0.000 0.000 0.310 222 F C 0.813 176.591 175.800 -0.036 0.000 1.098 222 F CA -0.424 57.539 58.000 -0.063 0.000 1.228 222 F CB 0.189 39.137 39.000 -0.086 0.000 1.042 222 F HN -0.115 nan 8.300 nan 0.000 0.557 223 S N 0.731 116.470 115.700 0.065 0.000 2.564 223 S HA 0.389 4.859 4.470 -0.000 0.000 0.278 223 S C 0.489 175.085 174.600 -0.007 0.000 1.333 223 S CA -0.291 57.931 58.200 0.036 0.000 1.048 223 S CB 0.637 63.837 63.200 0.001 0.000 0.900 223 S HN 0.327 nan 8.310 nan 0.000 0.505 224 T N 0.758 115.310 114.554 -0.003 0.000 2.863 224 T HA 0.618 4.967 4.350 -0.000 0.000 0.285 224 T C -3.028 171.606 174.700 -0.110 0.000 1.009 224 T CA -2.284 59.789 62.100 -0.045 0.000 0.989 224 T CB 1.263 70.143 68.868 0.019 0.000 1.004 224 T HN 0.288 nan 8.240 nan 0.000 0.455 225 P HA 0.042 nan 4.420 nan 0.000 0.269 225 P C 0.249 177.360 177.300 -0.315 0.000 1.209 225 P CA 0.093 62.828 63.100 -0.609 0.000 0.776 225 P CB 0.110 31.012 31.700 -1.330 0.000 0.876 226 W N -0.240 121.103 121.300 0.071 0.000 4.551 226 W HA -0.228 4.431 4.660 -0.002 0.000 0.343 226 W C 0.892 177.458 176.519 0.078 0.000 1.269 226 W CA 0.127 57.531 57.345 0.098 0.000 0.799 226 W CB -2.761 26.801 29.460 0.170 0.000 2.352 226 W HN 0.530 nan 8.180 nan 0.000 1.462 227 A N -0.272 122.657 122.820 0.182 0.000 2.067 227 A HA 0.181 4.500 4.320 -0.000 0.000 0.219 227 A C 1.009 178.670 177.584 0.128 0.000 1.158 227 A CA 1.463 53.584 52.037 0.140 0.000 0.661 227 A CB 0.028 19.085 19.000 0.096 0.000 0.801 227 A HN 0.104 nan 8.150 nan 0.000 0.452 228 V N 2.010 122.003 119.914 0.131 0.000 2.347 228 V HA 0.215 4.335 4.120 -0.000 0.000 0.280 228 V C -0.106 176.050 176.094 0.103 0.000 1.021 228 V CA -0.748 61.613 62.300 0.102 0.000 0.847 228 V CB 0.757 32.629 31.823 0.082 0.000 0.990 228 V HN 0.705 nan 8.190 nan 0.000 0.444 229 N N 4.446 123.188 118.700 0.070 0.000 2.444 229 N HA 0.364 5.104 4.740 -0.000 0.000 0.255 229 N C 1.011 176.538 175.510 0.029 0.000 1.255 229 N CA 0.216 53.295 53.050 0.048 0.000 0.933 229 N CB 1.233 39.734 38.487 0.023 0.000 1.143 229 N HN 0.562 nan 8.380 nan 0.000 0.453 230 A N 1.399 124.228 122.820 0.015 0.000 1.872 230 A HA -0.039 4.281 4.320 -0.000 0.000 0.214 230 A C 2.077 179.659 177.584 -0.003 0.000 1.187 230 A CA 0.841 52.887 52.037 0.014 0.000 0.614 230 A CB -0.977 18.023 19.000 0.000 0.000 0.826 230 A HN 0.719 nan 8.150 nan 0.000 0.442 231 L N -0.671 120.540 121.223 -0.020 0.000 2.046 231 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 231 L C 3.108 179.961 176.870 -0.028 0.000 1.077 231 L CA 1.040 55.865 54.840 -0.026 0.000 0.747 231 L CB -0.500 41.538 42.059 -0.035 0.000 0.896 231 L HN 0.462 nan 8.230 nan 0.000 0.432 232 A N 0.253 123.054 122.820 -0.032 0.000 1.902 232 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 232 A C 2.185 179.705 177.584 -0.106 0.000 1.181 232 A CA 1.581 53.581 52.037 -0.061 0.000 0.623 232 A CB -0.681 18.296 19.000 -0.039 0.000 0.818 232 A HN 0.356 nan 8.150 nan 0.000 0.443 233 I N -0.723 119.810 120.570 -0.061 0.000 2.264 233 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 233 I C 2.552 178.642 176.117 -0.046 0.000 1.111 233 I CA 1.827 63.090 61.300 -0.062 0.000 1.382 233 I CB -0.162 37.836 38.000 -0.004 0.000 1.060 233 I HN 0.392 nan 8.210 nan 0.000 0.418 234 E N 1.063 121.262 120.200 -0.003 0.000 2.107 234 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 234 E C 2.094 178.747 176.600 0.088 0.000 0.982 234 E CA 1.450 57.891 56.400 0.068 0.000 0.809 234 E CB -0.124 29.613 29.700 0.061 0.000 0.756 234 E HN 0.415 nan 8.360 nan 0.000 0.459 235 A N 0.854 123.673 122.820 -0.001 0.000 1.873 235 A HA -0.020 4.300 4.320 -0.000 0.000 0.215 235 A C 2.450 179.959 177.584 -0.125 0.000 1.186 235 A CA 1.984 53.997 52.037 -0.039 0.000 0.616 235 A CB -1.086 17.869 19.000 -0.075 0.000 0.823 235 A HN 0.366 nan 8.150 nan 0.000 0.442 236 A N -0.020 122.627 122.820 -0.288 0.000 1.873 236 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 236 A C 2.122 179.622 177.584 -0.139 0.000 1.193 236 A CA 2.079 53.822 52.037 -0.490 0.000 0.629 236 A CB -0.546 17.986 19.000 -0.779 0.000 0.826 236 A HN 0.551 nan 8.150 nan 0.000 0.447 237 K N -1.706 118.660 120.400 -0.056 0.000 2.032 237 K HA -0.150 4.169 4.320 -0.000 0.000 0.209 237 K C 1.809 178.450 176.600 0.068 0.000 1.048 237 K CA 1.691 57.993 56.287 0.024 0.000 0.927 237 K CB -0.388 32.150 32.500 0.063 0.000 0.712 237 K HN 0.494 nan 8.250 nan 0.000 0.441 238 F N 1.711 121.604 119.950 -0.095 0.000 2.126 238 F HA -0.224 4.303 4.527 -0.001 0.000 0.299 238 F C 1.918 177.735 175.800 0.029 0.000 1.096 238 F CA 1.375 59.303 58.000 -0.120 0.000 1.255 238 F CB -0.090 38.670 39.000 -0.400 0.000 0.997 238 F HN -0.062 nan 8.300 nan 0.000 0.479 239 I N 0.011 120.552 120.570 -0.049 0.000 2.163 239 I HA -0.361 3.809 4.170 -0.000 0.000 0.243 239 I C 2.280 178.370 176.117 -0.044 0.000 1.085 239 I CA 1.413 62.546 61.300 -0.278 0.000 1.347 239 I CB -0.570 37.053 38.000 -0.629 0.000 1.044 239 I HN 0.176 nan 8.210 nan 0.000 0.408 240 L N 0.032 121.260 121.223 0.007 0.000 2.083 240 L HA -0.202 4.137 4.340 -0.000 0.000 0.209 240 L C 2.450 179.305 176.870 -0.026 0.000 1.083 240 L CA 1.353 56.204 54.840 0.019 0.000 0.752 240 L CB -0.451 41.625 42.059 0.028 0.000 0.899 240 L HN 0.217 nan 8.230 nan 0.000 0.433 241 I N -1.132 119.402 120.570 -0.060 0.000 2.546 241 I HA -0.215 3.955 4.170 -0.000 0.000 0.255 241 I C 0.643 176.522 176.117 -0.396 0.000 1.163 241 I CA 1.053 62.224 61.300 -0.214 0.000 1.457 241 I CB -0.113 37.735 38.000 -0.254 0.000 1.092 241 I HN 0.243 nan 8.210 nan 0.000 0.434 242 H N 0.086 119.047 119.070 -0.182 0.000 2.412 242 H HA 0.179 4.735 4.556 -0.000 0.000 0.239 242 H C -1.648 173.711 175.328 0.051 0.000 1.388 242 H CA -1.788 54.186 56.048 -0.123 0.000 1.148 242 H CB -0.317 29.283 29.762 -0.271 0.000 1.637 242 H HN 0.087 nan 8.280 nan 0.000 0.542 243 P HA -0.244 nan 4.420 nan 0.000 0.216 243 P C 1.493 178.878 177.300 0.140 0.000 1.150 243 P CA 1.551 64.732 63.100 0.134 0.000 0.843 243 P CB 0.416 32.156 31.700 0.067 0.000 0.787 244 A N 0.506 123.371 122.820 0.074 0.000 1.855 244 A HA -0.228 4.092 4.320 -0.000 0.000 0.215 244 A C 2.511 180.116 177.584 0.036 0.000 1.191 244 A CA 1.869 53.936 52.037 0.051 0.000 0.613 244 A CB -1.706 17.302 19.000 0.013 0.000 0.829 244 A HN 0.225 nan 8.150 nan 0.000 0.442 245 Q N -1.899 117.890 119.800 -0.018 0.000 2.308 245 Q HA -0.174 4.165 4.340 -0.000 0.000 0.209 245 Q C 0.316 176.111 176.000 -0.341 0.000 0.985 245 Q CA 1.582 57.249 55.803 -0.227 0.000 0.881 245 Q CB -0.134 28.370 28.738 -0.390 0.000 0.917 245 Q HN 0.645 nan 8.270 nan 0.000 0.443 246 F N -0.483 119.555 119.950 0.147 0.000 2.698 246 F HA 0.269 4.795 4.527 -0.001 0.000 0.304 246 F C 0.029 175.989 175.800 0.266 0.000 1.108 246 F CA -0.347 57.791 58.000 0.230 0.000 1.263 246 F CB 0.858 39.961 39.000 0.171 0.000 1.013 246 F HN -0.253 nan 8.300 nan 0.000 0.532 247 T N 2.493 117.205 114.554 0.265 0.000 2.870 247 T HA 0.189 4.539 4.350 -0.000 0.000 0.300 247 T C 0.070 174.824 174.700 0.089 0.000 0.989 247 T CA -0.018 62.188 62.100 0.175 0.000 1.139 247 T CB 0.653 69.581 68.868 0.099 0.000 0.920 247 T HN 0.077 nan 8.240 nan 0.000 0.537 248 L N 6.935 128.149 121.223 -0.014 0.000 2.367 248 L HA 0.281 4.621 4.340 -0.000 0.000 0.275 248 L C -1.421 175.256 176.870 -0.322 0.000 1.129 248 L CA -1.841 52.803 54.840 -0.326 0.000 0.839 248 L CB 0.857 42.668 42.059 -0.412 0.000 1.133 248 L HN 0.452 nan 8.230 nan 0.000 0.453 249 P HA -0.015 nan 4.420 nan 0.000 0.241 249 P C 0.561 177.731 177.300 -0.217 0.000 1.760 249 P CA -0.032 62.921 63.100 -0.245 0.000 1.081 249 P CB 0.370 31.963 31.700 -0.178 0.000 1.975 250 I N 2.275 122.764 120.570 -0.135 0.000 2.500 250 I HA -0.080 4.090 4.170 -0.000 0.000 0.252 250 I C 2.313 178.439 176.117 0.014 0.000 1.142 250 I CA 1.019 62.292 61.300 -0.045 0.000 1.451 250 I CB -0.211 37.765 38.000 -0.040 0.000 1.093 250 I HN -0.036 nan 8.210 nan 0.000 0.430 251 R N 0.764 121.266 120.500 0.004 0.000 2.073 251 R HA -0.216 4.124 4.340 -0.000 0.000 0.234 251 R C 2.183 178.512 176.300 0.048 0.000 1.134 251 R CA 2.000 58.112 56.100 0.019 0.000 0.952 251 R CB -0.389 29.918 30.300 0.012 0.000 0.850 251 R HN 0.397 nan 8.270 nan 0.000 0.433 252 K N -0.452 119.982 120.400 0.057 0.000 2.097 252 K HA -0.191 4.129 4.320 -0.000 0.000 0.206 252 K C 1.756 178.469 176.600 0.188 0.000 1.049 252 K CA 1.302 57.645 56.287 0.093 0.000 0.933 252 K CB -0.604 31.940 32.500 0.073 0.000 0.717 252 K HN 0.176 nan 8.250 nan 0.000 0.442 253 W N 2.903 124.165 121.300 -0.063 0.000 2.379 253 W HA -0.115 4.545 4.660 -0.001 0.000 0.307 253 W C 2.023 178.538 176.519 -0.005 0.000 1.200 253 W CA 2.110 59.431 57.345 -0.041 0.000 1.297 253 W CB -0.590 28.768 29.460 -0.170 0.000 1.140 253 W HN 0.526 nan 8.180 nan 0.000 0.507 254 Q N -0.558 119.281 119.800 0.066 0.000 2.369 254 Q HA -0.113 4.227 4.340 -0.000 0.000 0.206 254 Q C 2.110 178.117 176.000 0.012 0.000 0.963 254 Q CA 1.171 56.945 55.803 -0.048 0.000 0.894 254 Q CB -0.589 28.097 28.738 -0.086 0.000 0.965 254 Q HN 0.265 nan 8.270 nan 0.000 0.475 255 R N 0.832 121.369 120.500 0.061 0.000 2.073 255 R HA -0.031 4.308 4.340 -0.000 0.000 0.229 255 R C 1.612 177.966 176.300 0.089 0.000 1.120 255 R CA 1.440 57.576 56.100 0.060 0.000 0.967 255 R CB 0.114 30.451 30.300 0.062 0.000 0.862 255 R HN 0.283 nan 8.270 nan 0.000 0.436 256 N N -0.499 118.286 118.700 0.142 0.000 2.309 256 N HA -0.146 4.593 4.740 -0.000 0.000 0.182 256 N C 1.662 177.297 175.510 0.208 0.000 1.018 256 N CA 1.804 54.958 53.050 0.173 0.000 0.876 256 N CB -0.352 38.275 38.487 0.234 0.000 0.972 256 N HN 0.353 nan 8.380 nan 0.000 0.434 257 T N -1.068 113.590 114.554 0.174 0.000 2.978 257 T HA 0.052 4.402 4.350 -0.000 0.000 0.262 257 T C 1.991 176.740 174.700 0.083 0.000 1.063 257 T CA 0.544 62.767 62.100 0.205 0.000 1.140 257 T CB -0.356 68.580 68.868 0.115 0.000 0.886 257 T HN -0.127 nan 8.240 nan 0.000 0.470 258 V N 2.486 122.417 119.914 0.028 0.000 2.233 258 V HA -0.172 3.948 4.120 -0.000 0.000 0.247 258 V C 2.624 178.734 176.094 0.027 0.000 1.050 258 V CA 2.431 64.725 62.300 -0.011 0.000 1.010 258 V CB -0.751 31.066 31.823 -0.011 0.000 0.637 258 V HN 0.500 nan 8.190 nan 0.000 0.444 259 D N -0.641 119.806 120.400 0.077 0.000 2.190 259 D HA -0.189 4.451 4.640 -0.000 0.000 0.200 259 D C 1.841 178.253 176.300 0.186 0.000 0.992 259 D CA 1.244 55.306 54.000 0.104 0.000 0.854 259 D CB -0.313 40.550 40.800 0.104 0.000 0.936 259 D HN 0.428 nan 8.370 nan 0.000 0.462 260 F N 1.008 120.971 119.950 0.021 0.000 2.149 260 F HA 0.037 4.564 4.527 -0.001 0.000 0.294 260 F C 2.138 177.903 175.800 -0.057 0.000 1.095 260 F CA 0.396 58.418 58.000 0.037 0.000 1.276 260 F CB -0.630 38.442 39.000 0.120 0.000 1.023 260 F HN -0.126 nan 8.300 nan 0.000 0.480 261 I N 0.131 120.602 120.570 -0.165 0.000 2.179 261 I HA -0.353 3.817 4.170 -0.000 0.000 0.242 261 I C 2.537 178.532 176.117 -0.204 0.000 1.088 261 I CA 1.962 63.010 61.300 -0.420 0.000 1.357 261 I CB -0.885 36.799 38.000 -0.527 0.000 1.051 261 I HN 0.237 nan 8.210 nan 0.000 0.409 262 T N -0.415 114.081 114.554 -0.096 0.000 2.720 262 T HA -0.215 4.134 4.350 -0.000 0.000 0.268 262 T C 1.966 176.658 174.700 -0.013 0.000 1.037 262 T CA 1.253 63.322 62.100 -0.051 0.000 1.144 262 T CB -0.633 68.222 68.868 -0.021 0.000 0.864 262 T HN 0.361 nan 8.240 nan 0.000 0.444 263 A N 1.212 124.057 122.820 0.043 0.000 1.972 263 A HA 0.215 4.535 4.320 -0.000 0.000 0.219 263 A C 2.448 180.065 177.584 0.056 0.000 1.169 263 A CA 1.218 53.304 52.037 0.082 0.000 0.635 263 A CB -0.800 18.302 19.000 0.171 0.000 0.810 263 A HN 0.565 nan 8.150 nan 0.000 0.446 264 L N -0.534 120.686 121.223 -0.005 0.000 2.109 264 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 264 L C 2.215 179.059 176.870 -0.043 0.000 1.086 264 L CA 0.851 55.670 54.840 -0.035 0.000 0.760 264 L CB -0.455 41.507 42.059 -0.160 0.000 0.910 264 L HN 0.321 nan 8.230 nan 0.000 0.437 265 N N 0.252 118.907 118.700 -0.074 0.000 2.188 265 N HA -0.133 4.607 4.740 -0.000 0.000 0.184 265 N C 1.822 177.313 175.510 -0.033 0.000 1.018 265 N CA 0.954 53.966 53.050 -0.063 0.000 0.858 265 N CB -0.154 38.283 38.487 -0.083 0.000 0.989 265 N HN 0.298 nan 8.380 nan 0.000 0.426 266 R N 0.089 120.579 120.500 -0.018 0.000 2.127 266 R HA -0.056 4.284 4.340 -0.000 0.000 0.238 266 R C 0.191 176.491 176.300 0.001 0.000 1.134 266 R CA 0.244 56.341 56.100 -0.005 0.000 0.975 266 R CB -0.579 29.724 30.300 0.006 0.000 0.865 266 R HN 0.102 nan 8.270 nan 0.000 0.447 267 L N 2.696 123.924 121.223 0.008 0.000 2.540 267 L HA -0.059 4.280 4.340 -0.000 0.000 0.276 267 L C -0.038 176.833 176.870 0.001 0.000 1.212 267 L CA 0.888 55.736 54.840 0.013 0.000 0.893 267 L CB 0.144 42.221 42.059 0.029 0.000 1.138 267 L HN -0.051 nan 8.230 nan 0.000 0.491 268 D N 3.086 123.485 120.400 -0.001 0.000 2.316 268 D HA 0.460 5.100 4.640 -0.000 0.000 0.245 268 D C 1.005 177.299 176.300 -0.011 0.000 1.171 268 D CA 0.996 54.990 54.000 -0.010 0.000 0.856 268 D CB 1.382 42.175 40.800 -0.013 0.000 1.090 268 D HN 0.737 nan 8.370 nan 0.000 0.476 269 G N 1.260 110.051 108.800 -0.015 0.000 2.201 269 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.212 269 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.212 269 G C 0.042 174.939 174.900 -0.006 0.000 0.994 269 G CA -0.119 44.972 45.100 -0.014 0.000 0.644 269 G HN 0.523 nan 8.290 nan 0.000 0.508 270 V N 0.666 120.577 119.914 -0.004 0.000 2.735 270 V HA 0.750 4.870 4.120 -0.000 0.000 0.310 270 V C -0.587 175.493 176.094 -0.023 0.000 1.061 270 V CA -0.498 61.799 62.300 -0.004 0.000 0.913 270 V CB 1.963 33.799 31.823 0.022 0.000 1.005 270 V HN 0.355 nan 8.190 nan 0.000 0.428 271 E N 3.642 123.822 120.200 -0.033 0.000 2.265 271 E HA 0.480 4.830 4.350 -0.000 0.000 0.262 271 E C -1.767 174.819 176.600 -0.023 0.000 0.889 271 E CA -0.469 55.906 56.400 -0.041 0.000 0.789 271 E CB 2.193 31.866 29.700 -0.046 0.000 1.221 271 E HN 0.433 nan 8.360 nan 0.000 0.414 272 V N 5.079 124.961 119.914 -0.053 0.000 2.432 272 V HA 0.044 4.164 4.120 -0.000 0.000 0.271 272 V C 0.360 176.449 176.094 -0.008 0.000 1.046 272 V CA -0.377 61.891 62.300 -0.053 0.000 0.945 272 V CB 0.819 32.482 31.823 -0.267 0.000 0.992 272 V HN 0.640 nan 8.190 nan 0.000 0.471 273 H N 7.702 126.778 119.070 0.011 0.000 2.899 273 H HA 0.214 4.770 4.556 -0.000 0.000 0.303 273 H C -2.335 172.971 175.328 -0.035 0.000 1.042 273 H CA -1.937 54.122 56.048 0.018 0.000 1.479 273 H CB 1.271 31.087 29.762 0.089 0.000 1.493 273 H HN 0.423 nan 8.280 nan 0.000 0.534 274 P HA -0.057 nan 4.420 nan 0.000 0.264 274 P C -0.722 176.627 177.300 0.082 0.000 1.179 274 P CA 0.374 63.439 63.100 -0.059 0.000 0.763 274 P CB 0.610 32.226 31.700 -0.141 0.000 0.806 275 S N 0.985 116.674 115.700 -0.019 0.000 2.548 275 S HA 0.588 5.058 4.470 -0.000 0.000 0.286 275 S C 1.118 175.654 174.600 -0.107 0.000 1.098 275 S CA -0.298 57.876 58.200 -0.043 0.000 0.930 275 S CB 1.101 64.279 63.200 -0.037 0.000 1.070 275 S HN 0.470 nan 8.310 nan 0.000 0.480 276 G N 1.341 110.056 108.800 -0.142 0.000 2.920 276 G HA2 0.283 4.242 3.960 -0.000 0.000 0.208 276 G HA3 0.283 4.242 3.960 -0.000 0.000 0.208 276 G C 0.562 175.340 174.900 -0.203 0.000 1.159 276 G CA 0.731 45.745 45.100 -0.143 0.000 0.784 276 G HN 0.711 nan 8.290 nan 0.000 0.535 277 T N -1.756 112.607 114.554 -0.318 0.000 2.564 277 T HA 0.367 4.717 4.350 -0.000 0.000 0.265 277 T C 1.395 175.819 174.700 -0.461 0.000 0.908 277 T CA 0.719 62.575 62.100 -0.406 0.000 1.166 277 T CB 0.790 69.350 68.868 -0.514 0.000 1.497 277 T HN 0.013 nan 8.240 nan 0.000 0.484 278 T N 0.336 114.509 114.554 -0.636 0.000 3.105 278 T HA 0.428 4.778 4.350 -0.000 0.000 0.253 278 T C 0.096 174.602 174.700 -0.323 0.000 1.047 278 T CA -0.407 61.264 62.100 -0.714 0.000 0.944 278 T CB -0.855 66.868 68.868 -1.908 0.000 1.016 278 T HN 0.466 nan 8.240 nan 0.000 0.544 279 F N 0.490 120.331 119.950 -0.182 0.000 2.640 279 F HA 0.882 5.409 4.527 -0.001 0.000 0.324 279 F C -1.341 174.394 175.800 -0.108 0.000 1.077 279 F CA -2.691 55.175 58.000 -0.225 0.000 0.965 279 F CB 1.214 40.092 39.000 -0.203 0.000 1.351 279 F HN 0.063 nan 8.300 nan 0.000 0.487 280 F N -0.841 119.190 119.950 0.134 0.000 2.769 280 F HA 0.611 5.138 4.527 -0.000 0.000 0.313 280 F C -2.455 173.360 175.800 0.024 0.000 1.146 280 F CA -1.525 56.474 58.000 -0.002 0.000 0.934 280 F CB 0.481 39.434 39.000 -0.079 0.000 1.283 280 F HN 0.483 nan 8.300 nan 0.000 0.443 281 L N 3.083 124.448 121.223 0.236 0.000 2.331 281 L HA 0.518 4.858 4.340 -0.000 0.000 0.278 281 L C -0.307 176.776 176.870 0.355 0.000 1.106 281 L CA -0.382 54.586 54.840 0.212 0.000 0.824 281 L CB 0.962 43.092 42.059 0.118 0.000 1.142 281 L HN 0.812 nan 8.230 nan 0.000 0.443 282 L N 4.608 125.994 121.223 0.272 0.000 2.329 282 L HA 0.571 4.911 4.340 -0.000 0.000 0.279 282 L C -0.224 176.689 176.870 0.072 0.000 1.014 282 L CA -0.575 54.379 54.840 0.189 0.000 0.814 282 L CB 1.188 43.359 42.059 0.187 0.000 1.257 282 L HN 0.631 nan 8.230 nan 0.000 0.424 283 R N 4.442 124.919 120.500 -0.038 0.000 2.338 283 R HA 0.434 4.774 4.340 -0.000 0.000 0.317 283 R C -1.338 174.871 176.300 -0.153 0.000 0.968 283 R CA -0.894 55.048 56.100 -0.263 0.000 0.849 283 R CB 1.178 31.222 30.300 -0.427 0.000 1.128 283 R HN 0.524 nan 8.270 nan 0.000 0.448 284 L N 4.734 125.872 121.223 -0.142 0.000 2.360 284 L HA 0.151 4.491 4.340 -0.000 0.000 0.276 284 L C 1.103 177.928 176.870 -0.076 0.000 1.121 284 L CA 0.506 55.313 54.840 -0.054 0.000 0.845 284 L CB 1.220 43.282 42.059 0.006 0.000 1.143 284 L HN 0.672 nan 8.230 nan 0.000 0.452 285 K N 1.979 122.351 120.400 -0.047 0.000 2.057 285 K HA -0.010 4.309 4.320 -0.000 0.000 0.206 285 K C 0.042 176.620 176.600 -0.037 0.000 1.050 285 K CA 1.437 57.695 56.287 -0.048 0.000 0.935 285 K CB 0.243 32.721 32.500 -0.038 0.000 0.715 285 K HN 0.339 nan 8.250 nan 0.000 0.439 286 K N -0.773 119.614 120.400 -0.022 0.000 2.508 286 K HA 0.551 4.871 4.320 -0.000 0.000 0.260 286 K C -0.417 176.188 176.600 0.010 0.000 0.949 286 K CA -0.283 55.993 56.287 -0.019 0.000 0.834 286 K CB 1.979 34.456 32.500 -0.038 0.000 1.365 286 K HN 0.283 nan 8.250 nan 0.000 0.437 287 G N 0.553 109.365 108.800 0.021 0.000 2.619 287 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.686 287 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.686 287 G C -0.618 174.338 174.900 0.093 0.000 1.256 287 G CA -0.429 44.724 45.100 0.087 0.000 0.826 287 G HN 0.802 nan 8.290 nan 0.000 0.619 288 T N -1.636 112.989 114.554 0.120 0.000 2.940 288 T HA 0.845 5.195 4.350 -0.000 0.000 0.288 288 T C 1.640 176.383 174.700 0.072 0.000 1.033 288 T CA 0.438 62.586 62.100 0.081 0.000 1.033 288 T CB 1.819 70.728 68.868 0.068 0.000 1.079 288 T HN 2.252 nan 8.240 nan 0.000 0.496 289 A N 1.594 124.446 122.820 0.053 0.000 1.883 289 A HA 0.136 4.456 4.320 -0.000 0.000 0.217 289 A C 2.606 180.211 177.584 0.035 0.000 1.186 289 A CA 2.125 54.186 52.037 0.040 0.000 0.624 289 A CB -1.567 17.479 19.000 0.077 0.000 0.822 289 A HN 1.351 nan 8.150 nan 0.000 0.444 290 A N -0.506 122.345 122.820 0.052 0.000 1.908 290 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 290 A C 1.944 179.563 177.584 0.058 0.000 1.181 290 A CA 2.245 54.313 52.037 0.052 0.000 0.627 290 A CB -0.595 18.437 19.000 0.053 0.000 0.818 290 A HN 0.575 nan 8.150 nan 0.000 0.445 291 E N -0.540 119.707 120.200 0.078 0.000 2.033 291 E HA -0.216 4.134 4.350 -0.000 0.000 0.199 291 E C 1.858 178.499 176.600 0.069 0.000 1.011 291 E CA 1.637 58.117 56.400 0.133 0.000 0.815 291 E CB -0.348 29.480 29.700 0.214 0.000 0.755 291 E HN 0.478 nan 8.360 nan 0.000 0.451 292 L N 0.917 122.059 121.223 -0.136 0.000 2.056 292 L HA -0.107 4.233 4.340 -0.000 0.000 0.207 292 L C 2.197 178.956 176.870 -0.186 0.000 1.078 292 L CA 2.081 56.615 54.840 -0.510 0.000 0.749 292 L CB -0.514 41.180 42.059 -0.609 0.000 0.901 292 L HN 0.074 nan 8.230 nan 0.000 0.433 293 K N -0.176 120.189 120.400 -0.058 0.000 2.063 293 K HA -0.273 4.046 4.320 -0.000 0.000 0.208 293 K C 2.333 178.957 176.600 0.039 0.000 1.048 293 K CA 1.944 58.237 56.287 0.010 0.000 0.928 293 K CB -0.261 32.262 32.500 0.039 0.000 0.713 293 K HN 0.354 nan 8.250 nan 0.000 0.442 294 K N -0.445 119.993 120.400 0.063 0.000 2.097 294 K HA -0.171 4.149 4.320 -0.000 0.000 0.205 294 K C 0.826 177.492 176.600 0.109 0.000 1.050 294 K CA 0.693 57.031 56.287 0.085 0.000 0.938 294 K CB -0.198 32.363 32.500 0.101 0.000 0.718 294 K HN 0.174 nan 8.250 nan 0.000 0.442 298 E N 0.539 120.724 120.200 -0.026 0.000 2.058 298 E HA -0.186 4.163 4.350 -0.000 0.000 0.194 298 E C 1.655 178.182 176.600 -0.122 0.000 0.997 298 E CA 2.146 58.517 56.400 -0.048 0.000 0.801 298 E CB 0.124 29.812 29.700 -0.018 0.000 0.746 298 E HN 0.513 nan 8.360 nan 0.000 0.450 299 E N -1.290 118.773 120.200 -0.230 0.000 2.170 299 E HA -0.062 4.288 4.350 -0.000 0.000 0.191 299 E C 0.761 177.088 176.600 -0.455 0.000 0.981 299 E CA 0.758 56.928 56.400 -0.383 0.000 0.830 299 E CB 0.125 29.434 29.700 -0.651 0.000 0.775 299 E HN 0.391 nan 8.360 nan 0.000 0.470 300 Y N 0.728 120.896 120.300 -0.220 0.000 2.675 300 Y HA 0.067 4.617 4.550 -0.000 0.000 0.248 300 Y C 0.028 175.906 175.900 -0.037 0.000 1.161 300 Y CA -0.389 57.634 58.100 -0.128 0.000 1.203 300 Y CB -0.023 38.340 38.460 -0.163 0.000 1.262 300 Y HN 0.050 nan 8.280 nan 0.000 0.544 304 I N 0.303 121.000 120.570 0.212 0.000 2.934 304 I HA 0.746 4.916 4.170 -0.000 0.000 0.306 304 I C -0.813 175.389 176.117 0.142 0.000 1.110 304 I CA -1.101 60.322 61.300 0.205 0.000 1.019 304 I CB 2.079 40.188 38.000 0.183 0.000 1.227 304 I HN 0.755 nan 8.210 nan 0.000 0.434 305 R N 3.215 123.793 120.500 0.130 0.000 2.220 305 R HA 0.190 4.530 4.340 -0.000 0.000 0.340 305 R C -0.617 175.758 176.300 0.124 0.000 1.076 305 R CA -0.131 56.043 56.100 0.123 0.000 0.920 305 R CB -0.061 30.314 30.300 0.124 0.000 1.062 305 R HN 0.698 nan 8.270 nan 0.000 0.469 306 D N 3.694 124.162 120.400 0.113 0.000 2.349 306 D HA 0.018 4.658 4.640 -0.000 0.000 0.266 306 D C 0.008 176.406 176.300 0.164 0.000 1.293 306 D CA 0.257 54.326 54.000 0.115 0.000 0.926 306 D CB 0.945 41.795 40.800 0.084 0.000 1.090 306 D HN 0.647 nan 8.370 nan 0.000 0.502 307 A N 3.230 126.173 122.820 0.207 0.000 2.302 307 A HA 0.236 4.556 4.320 -0.000 0.000 0.219 307 A C 2.136 179.906 177.584 0.310 0.000 1.243 307 A CA 0.687 52.927 52.037 0.338 0.000 0.856 307 A CB -0.483 18.625 19.000 0.181 0.000 0.893 307 A HN 0.630 nan 8.150 nan 0.000 0.491 308 S N 1.736 117.547 115.700 0.185 0.000 2.419 308 S HA -0.217 4.253 4.470 -0.000 0.000 0.233 308 S C 1.575 176.221 174.600 0.076 0.000 1.016 308 S CA 1.667 59.944 58.200 0.129 0.000 0.974 308 S CB -0.543 62.712 63.200 0.091 0.000 0.786 308 S HN 0.773 nan 8.310 nan 0.000 0.492 309 N N 0.051 118.774 118.700 0.038 0.000 2.398 309 N HA 0.139 4.879 4.740 -0.000 0.000 0.188 309 N C -0.424 174.990 175.510 -0.160 0.000 1.122 309 N CA -0.296 52.705 53.050 -0.081 0.000 0.866 309 N CB -0.686 37.714 38.487 -0.144 0.000 0.970 309 N HN 0.375 nan 8.380 nan 0.000 0.462 310 F N 2.089 121.983 119.950 -0.094 0.000 2.467 310 F HA 0.236 4.762 4.527 -0.001 0.000 0.362 310 F C 1.105 176.802 175.800 -0.172 0.000 1.090 310 F CA -0.818 57.103 58.000 -0.132 0.000 1.202 310 F CB 0.589 39.509 39.000 -0.134 0.000 1.113 310 F HN -0.257 nan 8.300 nan 0.000 0.541 311 R N 2.465 122.915 120.500 -0.082 0.000 2.494 311 R HA 0.110 4.450 4.340 -0.000 0.000 0.291 311 R C 1.097 177.294 176.300 -0.173 0.000 0.953 311 R CA 0.849 56.825 56.100 -0.208 0.000 1.098 311 R CB -0.597 29.429 30.300 -0.458 0.000 0.911 311 R HN 1.060 nan 8.270 nan 0.000 0.407 312 G N 1.609 110.306 108.800 -0.172 0.000 2.159 312 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.227 312 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.227 312 G C -0.111 174.670 174.900 -0.200 0.000 0.986 312 G CA -0.243 44.756 45.100 -0.168 0.000 0.651 312 G HN 0.441 nan 8.290 nan 0.000 0.523 313 L N 0.409 121.533 121.223 -0.165 0.000 2.393 313 L HA 0.712 5.051 4.340 -0.000 0.000 0.260 313 L C -0.171 176.708 176.870 0.015 0.000 1.002 313 L CA -1.046 53.660 54.840 -0.223 0.000 0.818 313 L CB 1.914 43.752 42.059 -0.367 0.000 1.369 313 L HN 0.243 nan 8.230 nan 0.000 0.412 314 D N -1.166 119.352 120.400 0.197 0.000 2.658 314 D HA 0.125 4.764 4.640 -0.000 0.000 0.243 314 D C 0.472 176.896 176.300 0.207 0.000 1.159 314 D CA -0.395 53.709 54.000 0.172 0.000 1.084 314 D CB 0.511 41.394 40.800 0.138 0.000 1.227 314 D HN 0.196 nan 8.370 nan 0.000 0.636 315 E N -1.368 118.908 120.200 0.128 0.000 2.516 315 E HA -0.023 4.327 4.350 -0.000 0.000 0.199 315 E C 1.543 178.192 176.600 0.082 0.000 1.069 315 E CA 0.868 57.327 56.400 0.098 0.000 0.876 315 E CB -0.569 29.169 29.700 0.063 0.000 0.843 315 E HN 0.512 nan 8.360 nan 0.000 0.530 316 S N -1.382 114.355 115.700 0.063 0.000 2.575 316 S HA 0.144 4.614 4.470 -0.000 0.000 0.215 316 S C 0.152 174.657 174.600 -0.159 0.000 0.966 316 S CA -0.395 57.761 58.200 -0.073 0.000 0.911 316 S CB -0.250 62.843 63.200 -0.178 0.000 0.780 316 S HN 0.395 nan 8.310 nan 0.000 0.514 317 Y N 1.590 121.911 120.300 0.036 0.000 2.377 317 Y HA 0.625 5.175 4.550 -0.000 0.000 0.339 317 Y C -0.040 175.882 175.900 0.035 0.000 1.011 317 Y CA -1.001 57.116 58.100 0.030 0.000 1.093 317 Y CB 2.073 40.540 38.460 0.012 0.000 1.201 317 Y HN 0.143 nan 8.280 nan 0.000 0.455 318 V N 0.759 120.790 119.914 0.194 0.000 3.007 318 V HA 0.674 4.794 4.120 -0.000 0.000 0.311 318 V C -1.062 175.083 176.094 0.085 0.000 1.120 318 V CA -1.336 61.040 62.300 0.127 0.000 0.980 318 V CB 2.103 33.980 31.823 0.090 0.000 1.033 318 V HN 0.813 nan 8.190 nan 0.000 0.429 319 R N 1.823 122.346 120.500 0.039 0.000 2.532 319 R HA 0.836 5.176 4.340 -0.000 0.000 0.295 319 R C -1.560 174.681 176.300 -0.097 0.000 0.968 319 R CA -0.792 55.277 56.100 -0.052 0.000 0.916 319 R CB 1.655 31.910 30.300 -0.075 0.000 1.124 319 R HN 0.898 nan 8.270 nan 0.000 0.463 320 I N 2.043 122.420 120.570 -0.322 0.000 2.534 320 I HA 0.158 4.328 4.170 -0.000 0.000 0.288 320 I C -0.412 175.434 176.117 -0.452 0.000 1.077 320 I CA -0.626 60.441 61.300 -0.389 0.000 1.051 320 I CB 2.453 40.109 38.000 -0.573 0.000 1.234 320 I HN 0.522 nan 8.210 nan 0.000 0.425 321 T N 4.345 118.886 114.554 -0.023 0.000 2.758 321 T HA 0.289 4.638 4.350 -0.000 0.000 0.285 321 T C 0.033 174.929 174.700 0.327 0.000 0.981 321 T CA -0.238 61.953 62.100 0.151 0.000 0.965 321 T CB 0.448 69.484 68.868 0.280 0.000 0.927 321 T HN 0.580 nan 8.240 nan 0.000 0.448 322 T N 6.517 121.313 114.554 0.404 0.000 2.866 322 T HA 0.085 4.434 4.350 -0.000 0.000 0.293 322 T C 0.539 175.542 174.700 0.505 0.000 1.005 322 T CA -0.203 62.233 62.100 0.559 0.000 1.162 322 T CB 0.475 69.656 68.868 0.521 0.000 0.968 322 T HN 0.579 nan 8.240 nan 0.000 0.530 323 Q N 2.149 122.067 119.800 0.196 0.000 3.058 323 Q HA 0.420 4.759 4.340 -0.000 0.000 0.200 323 Q C 0.770 176.780 176.000 0.017 0.000 1.157 323 Q CA -0.523 55.267 55.803 -0.021 0.000 0.438 323 Q CB 0.348 28.823 28.738 -0.439 0.000 5.373 323 Q HN 0.653 nan 8.270 nan 0.000 0.311 324 R N 0.394 120.856 120.500 -0.063 0.000 2.549 324 R HA 0.368 4.708 4.340 -0.000 0.000 0.267 324 R C -2.035 174.249 176.300 -0.027 0.000 1.045 324 R CA -1.753 54.336 56.100 -0.017 0.000 1.115 324 R CB -0.421 29.858 30.300 -0.034 0.000 1.121 324 R HN 0.134 nan 8.270 nan 0.000 0.543 325 P HA -0.270 nan 4.420 nan 0.000 0.214 325 P C 1.320 178.613 177.300 -0.012 0.000 1.169 325 P CA 2.429 65.520 63.100 -0.014 0.000 0.908 325 P CB -0.143 31.568 31.700 0.019 0.000 0.791 326 A N -0.818 122.008 122.820 0.010 0.000 1.958 326 A HA -0.314 4.006 4.320 -0.000 0.000 0.221 326 A C 2.216 179.832 177.584 0.052 0.000 1.178 326 A CA 2.079 54.133 52.037 0.029 0.000 0.642 326 A CB -1.407 17.608 19.000 0.026 0.000 0.816 326 A HN 0.271 nan 8.150 nan 0.000 0.453 327 Q N -0.970 118.859 119.800 0.049 0.000 2.212 327 Q HA -0.045 4.295 4.340 -0.000 0.000 0.199 327 Q C 1.731 177.880 176.000 0.248 0.000 0.950 327 Q CA 0.922 56.810 55.803 0.143 0.000 0.863 327 Q CB -0.005 28.765 28.738 0.052 0.000 0.944 327 Q HN 0.644 nan 8.270 nan 0.000 0.465 328 N N 0.606 119.311 118.700 0.009 0.000 2.171 328 N HA -0.187 4.552 4.740 -0.000 0.000 0.184 328 N C 1.639 177.118 175.510 -0.051 0.000 1.021 328 N CA 1.033 53.879 53.050 -0.340 0.000 0.854 328 N CB -0.206 37.779 38.487 -0.836 0.000 0.994 328 N HN 0.329 nan 8.380 nan 0.000 0.426 329 Q N 0.686 120.500 119.800 0.023 0.000 2.079 329 Q HA -0.108 4.231 4.340 -0.000 0.000 0.200 329 Q C 1.896 177.969 176.000 0.120 0.000 0.974 329 Q CA 0.964 56.823 55.803 0.094 0.000 0.840 329 Q CB -0.234 28.545 28.738 0.067 0.000 0.898 329 Q HN 0.202 nan 8.270 nan 0.000 0.430 330 L N 0.709 122.007 121.223 0.124 0.000 2.265 330 L HA -0.090 4.250 4.340 -0.000 0.000 0.215 330 L C 1.971 178.890 176.870 0.081 0.000 1.117 330 L CA 1.501 56.407 54.840 0.111 0.000 0.782 330 L CB -0.761 41.385 42.059 0.146 0.000 0.914 330 L HN 0.346 nan 8.230 nan 0.000 0.441 331 F N -0.470 119.479 119.950 -0.003 0.000 2.118 331 F HA -0.108 4.419 4.527 -0.000 0.000 0.293 331 F C 2.207 177.978 175.800 -0.048 0.000 1.102 331 F CA 1.533 59.476 58.000 -0.094 0.000 1.247 331 F CB -0.096 38.795 39.000 -0.181 0.000 1.017 331 F HN 0.001 nan 8.300 nan 0.000 0.475 332 I N 0.727 121.507 120.570 0.350 0.000 2.151 332 I HA -0.373 3.797 4.170 -0.000 0.000 0.243 332 I C 2.541 178.663 176.117 0.008 0.000 1.080 332 I CA 1.863 63.291 61.300 0.215 0.000 1.339 332 I CB -0.760 37.400 38.000 0.266 0.000 1.039 332 I HN 0.172 nan 8.210 nan 0.000 0.409 333 K N 1.401 121.794 120.400 -0.011 0.000 2.034 333 K HA -0.267 4.052 4.320 -0.000 0.000 0.214 333 K C 2.194 178.665 176.600 -0.215 0.000 1.051 333 K CA 2.006 58.252 56.287 -0.067 0.000 0.931 333 K CB -0.199 32.278 32.500 -0.039 0.000 0.715 333 K HN 0.330 nan 8.250 nan 0.000 0.446 334 A N 0.967 123.514 122.820 -0.456 0.000 1.972 334 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 334 A C 1.999 179.364 177.584 -0.365 0.000 1.169 334 A CA 1.330 52.877 52.037 -0.815 0.000 0.635 334 A CB -0.483 17.874 19.000 -1.071 0.000 0.810 334 A HN 0.413 nan 8.150 nan 0.000 0.446 335 L N 0.105 121.130 121.223 -0.329 0.000 2.131 335 L HA -0.034 4.305 4.340 -0.000 0.000 0.206 335 L C 2.058 178.950 176.870 0.036 0.000 1.087 335 L CA 2.114 56.857 54.840 -0.162 0.000 0.767 335 L CB -0.852 41.067 42.059 -0.233 0.000 0.917 335 L HN 0.522 nan 8.230 nan 0.000 0.441 336 E N -0.726 119.476 120.200 0.003 0.000 2.049 336 E HA -0.246 4.104 4.350 -0.000 0.000 0.198 336 E C 1.870 178.493 176.600 0.039 0.000 1.007 336 E CA 2.205 58.619 56.400 0.024 0.000 0.809 336 E CB -0.540 29.170 29.700 0.017 0.000 0.749 336 E HN 0.531 nan 8.360 nan 0.000 0.450 337 T N 1.293 115.888 114.554 0.068 0.000 2.665 337 T HA -0.245 4.105 4.350 -0.000 0.000 0.268 337 T C 1.600 176.359 174.700 0.098 0.000 1.035 337 T CA 1.586 63.767 62.100 0.135 0.000 1.151 337 T CB -0.542 68.495 68.868 0.282 0.000 0.862 337 T HN 0.198 nan 8.240 nan 0.000 0.438 338 F N 1.926 121.843 119.950 -0.055 0.000 2.075 338 F HA -0.061 4.466 4.527 -0.000 0.000 0.297 338 F C 1.924 177.565 175.800 -0.264 0.000 1.113 338 F CA 0.921 58.676 58.000 -0.408 0.000 1.218 338 F CB -0.572 38.211 39.000 -0.362 0.000 0.984 338 F HN -0.052 nan 8.300 nan 0.000 0.472 339 L N 1.130 122.264 121.223 -0.148 0.000 2.081 339 L HA -0.242 4.097 4.340 -0.000 0.000 0.212 339 L C 2.196 178.913 176.870 -0.256 0.000 1.080 339 L CA 1.673 56.379 54.840 -0.223 0.000 0.754 339 L CB -1.655 40.386 42.059 -0.030 0.000 0.893 339 L HN 0.331 nan 8.230 nan 0.000 0.433 340 E N -0.593 119.502 120.200 -0.175 0.000 2.492 340 E HA -0.177 4.173 4.350 -0.000 0.000 0.204 340 E C 0.978 177.470 176.600 -0.181 0.000 1.073 340 E CA 0.573 56.893 56.400 -0.133 0.000 0.887 340 E CB 0.074 29.734 29.700 -0.067 0.000 0.813 340 E HN 0.381 nan 8.360 nan 0.000 0.562 341 K N 0.000 120.214 120.400 -0.310 0.000 2.780 341 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 341 K CA 0.000 56.103 56.287 -0.306 0.000 0.838 341 K CB 0.000 32.296 32.500 -0.341 0.000 1.064 341 K HN 0.000 nan 8.250 nan 0.000 0.543