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 3akk_1_B DATA FIRST_RESID 2 DATA SEQUENCE PTIDFTFCEI NPKKGFGGAN GNKISLFYNN ELYMVKFPPK PXXXXXXXXT DATA SEQUENCE NGCFSEYVAC HIVNSLGLKV QETLLGTYKN KIVVACKDFT THQYELVDFL DATA SEQUENCE SLKNTMIELE KSGKDTNLND VLYAIDNQHF IEPKVLKCFF WDMFVADTLL DATA SEQUENCE GNFDRHNGNW GFLRASNSKE YQIAPIFDCG SCLYPQADDV VCQKVLSNID DATA SEQUENCE ELNARIYNFP QSILKDDNDK KINYYDFLTQ TNNKDCLDAL LRIYPRIDMN DATA SEQUENCE KIHSIIDNTP FMSEIHKEFL HTMLDERKSK IIDVAHTRAI ELSLQH 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.220 177.300 -0.134 0.000 1.155 2 P CA 0.000 63.051 63.100 -0.082 0.000 0.800 2 P CB 0.000 31.669 31.700 -0.052 0.000 0.726 3 T N -1.157 113.307 114.554 -0.150 0.000 2.855 3 T HA 0.774 5.123 4.350 -0.001 0.000 0.281 3 T C 0.353 174.993 174.700 -0.100 0.000 1.007 3 T CA -0.835 61.136 62.100 -0.214 0.000 1.009 3 T CB 0.818 69.473 68.868 -0.355 0.000 0.983 3 T HN 0.316 nan 8.240 nan 0.000 0.455 4 I N 2.472 122.962 120.570 -0.133 0.000 2.692 4 I HA 0.178 4.347 4.170 -0.001 0.000 0.284 4 I C 0.412 176.380 176.117 -0.247 0.000 1.159 4 I CA 0.059 61.209 61.300 -0.251 0.000 1.423 4 I CB 0.359 38.036 38.000 -0.537 0.000 1.380 4 I HN 0.662 nan 8.210 nan 0.000 0.580 5 D N 5.302 125.566 120.400 -0.226 0.000 2.425 5 D HA 0.251 4.891 4.640 -0.001 0.000 0.240 5 D C 0.105 176.311 176.300 -0.157 0.000 1.080 5 D CA -0.300 53.610 54.000 -0.150 0.000 0.836 5 D CB 0.878 41.668 40.800 -0.017 0.000 1.125 5 D HN 0.313 nan 8.370 nan 0.000 0.525 6 F N 1.174 121.140 119.950 0.027 0.000 2.754 6 F HA -0.017 4.510 4.527 -0.000 0.000 0.297 6 F C 2.372 178.120 175.800 -0.086 0.000 1.122 6 F CA 0.058 58.109 58.000 0.084 0.000 1.400 6 F CB 0.383 39.467 39.000 0.140 0.000 1.117 6 F HN 0.301 nan 8.300 nan 0.000 0.587 7 T N 0.253 114.609 114.554 -0.330 0.000 2.685 7 T HA -0.263 4.087 4.350 -0.001 0.000 0.268 7 T C 1.062 175.220 174.700 -0.903 0.000 1.034 7 T CA 1.656 63.087 62.100 -1.115 0.000 1.149 7 T CB -0.490 67.693 68.868 -1.141 0.000 0.860 7 T HN 0.203 nan 8.240 nan 0.000 0.449 8 F N 0.359 120.267 119.950 -0.070 0.000 2.684 8 F HA 0.324 4.850 4.527 -0.000 0.000 0.298 8 F C 0.647 176.512 175.800 0.108 0.000 1.120 8 F CA -1.124 56.885 58.000 0.016 0.000 1.332 8 F CB -0.132 38.865 39.000 -0.004 0.000 0.986 8 F HN 0.037 nan 8.300 nan 0.000 0.524 9 C N 1.026 120.494 119.300 0.280 0.000 2.605 9 C HA 0.084 4.543 4.460 -0.001 0.000 0.404 9 C C 1.023 176.209 174.990 0.327 0.000 1.284 9 C CA -0.852 58.365 59.018 0.332 0.000 2.199 9 C CB 0.210 28.215 27.740 0.443 0.000 2.647 9 C HN 0.391 nan 8.230 nan 0.000 0.604 10 E N 2.250 122.647 120.200 0.329 0.000 2.351 10 E HA 0.117 4.466 4.350 -0.001 0.000 0.266 10 E C -0.507 176.314 176.600 0.369 0.000 1.031 10 E CA 0.014 56.611 56.400 0.327 0.000 0.911 10 E CB 0.374 30.257 29.700 0.305 0.000 0.986 10 E HN 0.510 nan 8.360 nan 0.000 0.446 11 I N 4.365 125.102 120.570 0.278 0.000 2.496 11 I HA -0.044 4.126 4.170 -0.001 0.000 0.285 11 I C 0.563 176.796 176.117 0.192 0.000 1.080 11 I CA -0.175 61.252 61.300 0.213 0.000 1.404 11 I CB 0.441 38.546 38.000 0.174 0.000 1.403 11 I HN 0.435 nan 8.210 nan 0.000 0.539 12 N N 9.312 128.077 118.700 0.109 0.000 2.437 12 N HA 0.237 4.977 4.740 -0.001 0.000 0.243 12 N C -1.997 173.535 175.510 0.037 0.000 1.041 12 N CA -2.093 50.996 53.050 0.066 0.000 0.940 12 N CB 1.046 39.471 38.487 -0.103 0.000 1.133 12 N HN 0.229 nan 8.380 nan 0.000 0.506 13 P HA 0.107 nan 4.420 nan 0.000 0.249 13 P C 0.159 177.453 177.300 -0.009 0.000 1.229 13 P CA 0.533 63.646 63.100 0.023 0.000 0.788 13 P CB 0.411 32.133 31.700 0.037 0.000 1.072 14 K N -0.161 120.227 120.400 -0.020 0.000 2.397 14 K HA 0.211 4.531 4.320 -0.001 0.000 0.202 14 K C 0.291 176.831 176.600 -0.100 0.000 1.022 14 K CA 0.031 56.290 56.287 -0.046 0.000 1.141 14 K CB 0.789 33.273 32.500 -0.026 0.000 0.857 14 K HN 0.149 nan 8.250 nan 0.000 0.514 15 K N -0.363 119.959 120.400 -0.131 0.000 2.464 15 K HA 0.525 4.845 4.320 -0.001 0.000 0.253 15 K C -0.644 175.770 176.600 -0.310 0.000 0.933 15 K CA -0.597 55.533 56.287 -0.262 0.000 0.801 15 K CB 1.968 34.290 32.500 -0.297 0.000 1.271 15 K HN 0.080 nan 8.250 nan 0.000 0.430 16 G N 1.725 110.235 108.800 -0.483 0.000 3.015 16 G HA2 0.770 4.729 3.960 -0.001 0.000 0.281 16 G HA3 0.770 4.729 3.960 -0.001 0.000 0.281 16 G C -1.679 172.727 174.900 -0.824 0.000 1.386 16 G CA -0.685 44.173 45.100 -0.404 0.000 0.959 16 G HN 0.375 nan 8.290 nan 0.000 0.522 17 F N -1.338 118.576 119.950 -0.060 0.000 2.613 17 F HA 0.643 5.169 4.527 -0.001 0.000 0.310 17 F C 0.887 176.671 175.800 -0.027 0.000 1.085 17 F CA -0.313 57.654 58.000 -0.056 0.000 0.945 17 F CB 1.992 40.950 39.000 -0.070 0.000 1.298 17 F HN 0.784 nan 8.300 nan 0.000 0.455 18 G N 0.025 108.923 108.800 0.163 0.000 2.624 18 G HA2 0.512 4.471 3.960 -0.001 0.000 0.217 18 G HA3 0.512 4.471 3.960 -0.001 0.000 0.217 18 G C 0.196 175.174 174.900 0.130 0.000 1.506 18 G CA -0.157 45.010 45.100 0.112 0.000 1.072 18 G HN 1.429 nan 8.290 nan 0.000 0.568 19 G N -2.976 105.896 108.800 0.120 0.000 2.757 19 G HA2 0.355 4.315 3.960 -0.001 0.000 0.686 19 G HA3 0.355 4.315 3.960 -0.001 0.000 0.686 19 G C 0.549 175.499 174.900 0.084 0.000 1.452 19 G CA 0.294 45.466 45.100 0.120 0.000 0.922 19 G HN 1.746 nan 8.290 nan 0.000 0.588 20 A N 0.424 123.292 122.820 0.079 0.000 2.343 20 A HA 0.351 4.670 4.320 -0.001 0.000 0.223 20 A C 1.692 179.310 177.584 0.057 0.000 1.214 20 A CA 1.050 53.121 52.037 0.057 0.000 0.900 20 A CB 0.066 19.094 19.000 0.047 0.000 0.942 20 A HN 0.604 nan 8.150 nan 0.000 0.507 21 N N 0.837 119.580 118.700 0.072 0.000 2.449 21 N HA 0.292 5.031 4.740 -0.001 0.000 0.191 21 N C 0.582 176.123 175.510 0.052 0.000 1.161 21 N CA 1.108 54.198 53.050 0.068 0.000 0.863 21 N CB 0.589 39.125 38.487 0.081 0.000 0.980 21 N HN 0.597 nan 8.380 nan 0.000 0.458 22 G N -0.806 108.021 108.800 0.045 0.000 2.341 22 G HA2 0.037 3.996 3.960 -0.001 0.000 0.293 22 G HA3 0.037 3.996 3.960 -0.001 0.000 0.293 22 G C -1.517 173.400 174.900 0.029 0.000 1.298 22 G CA -1.037 44.086 45.100 0.038 0.000 0.868 22 G HN 0.156 nan 8.290 nan 0.000 0.540 23 N N -0.073 118.634 118.700 0.011 0.000 2.513 23 N HA 0.571 5.311 4.740 -0.001 0.000 0.274 23 N C -0.701 174.830 175.510 0.034 0.000 1.189 23 N CA -0.170 52.848 53.050 -0.054 0.000 0.975 23 N CB 0.920 39.254 38.487 -0.256 0.000 1.157 23 N HN 0.303 nan 8.380 nan 0.000 0.465 24 K N 1.373 121.786 120.400 0.023 0.000 2.422 24 K HA 0.551 4.871 4.320 -0.001 0.000 0.251 24 K C -0.833 175.817 176.600 0.083 0.000 0.933 24 K CA -0.526 55.806 56.287 0.075 0.000 0.798 24 K CB 1.853 34.385 32.500 0.053 0.000 1.238 24 K HN 0.473 nan 8.250 nan 0.000 0.428 25 I N -2.530 118.096 120.570 0.092 0.000 2.846 25 I HA 0.605 4.775 4.170 -0.001 0.000 0.307 25 I C -0.506 175.702 176.117 0.151 0.000 1.053 25 I CA -0.824 60.534 61.300 0.097 0.000 1.050 25 I CB 2.344 40.345 38.000 0.001 0.000 1.239 25 I HN 0.418 nan 8.210 nan 0.000 0.439 26 S N 5.860 121.686 115.700 0.210 0.000 2.475 26 S HA 0.691 5.160 4.470 -0.001 0.000 0.281 26 S C -0.549 174.069 174.600 0.029 0.000 1.198 26 S CA -0.693 57.604 58.200 0.161 0.000 1.063 26 S CB 0.286 63.552 63.200 0.109 0.000 0.972 26 S HN 0.653 nan 8.310 nan 0.000 0.486 27 L N 2.696 123.916 121.223 -0.005 0.000 2.469 27 L HA 0.724 5.064 4.340 -0.001 0.000 0.256 27 L C -1.794 175.107 176.870 0.051 0.000 1.006 27 L CA -1.007 53.861 54.840 0.045 0.000 0.832 27 L CB 1.458 43.612 42.059 0.158 0.000 1.421 27 L HN 0.482 nan 8.230 nan 0.000 0.410 28 F N 2.193 122.286 119.950 0.238 0.000 2.396 28 F HA 0.563 5.090 4.527 -0.000 0.000 0.343 28 F C -0.433 175.576 175.800 0.349 0.000 1.104 28 F CA 0.234 58.395 58.000 0.269 0.000 1.161 28 F CB 1.202 40.312 39.000 0.184 0.000 1.146 28 F HN 0.454 nan 8.300 nan 0.000 0.522 29 Y N 2.928 123.488 120.300 0.432 0.000 2.442 29 Y HA 0.244 4.794 4.550 -0.000 0.000 0.330 29 Y C -0.091 176.004 175.900 0.325 0.000 1.100 29 Y CA -1.491 56.776 58.100 0.278 0.000 1.034 29 Y CB 1.016 39.496 38.460 0.032 0.000 1.285 29 Y HN 0.615 nan 8.280 nan 0.000 0.440 30 N N 3.960 122.563 118.700 -0.162 0.000 2.710 30 N HA -0.317 4.423 4.740 -0.001 0.000 0.249 30 N C -0.194 175.425 175.510 0.181 0.000 1.059 30 N CA 1.778 54.831 53.050 0.004 0.000 0.720 30 N CB -1.168 37.389 38.487 0.117 0.000 0.983 30 N HN 0.824 nan 8.380 nan 0.000 0.544 31 N N -1.204 117.617 118.700 0.203 0.000 2.747 31 N HA -0.209 4.530 4.740 -0.001 0.000 0.249 31 N C -1.327 174.409 175.510 0.376 0.000 1.107 31 N CA 1.750 54.934 53.050 0.225 0.000 0.707 31 N CB -0.293 38.261 38.487 0.112 0.000 1.054 31 N HN 0.639 nan 8.380 nan 0.000 0.555 32 E N -0.654 119.851 120.200 0.508 0.000 2.390 32 E HA 0.317 4.666 4.350 -0.001 0.000 0.277 32 E C -1.049 175.763 176.600 0.353 0.000 0.939 32 E CA -1.023 55.622 56.400 0.409 0.000 0.769 32 E CB 1.300 31.184 29.700 0.307 0.000 1.251 32 E HN -0.054 nan 8.360 nan 0.000 0.450 33 L N 2.354 123.610 121.223 0.055 0.000 2.360 33 L HA 0.247 4.586 4.340 -0.001 0.000 0.276 33 L C -1.020 175.775 176.870 -0.125 0.000 1.121 33 L CA 0.481 55.240 54.840 -0.135 0.000 0.845 33 L CB -0.353 41.560 42.059 -0.243 0.000 1.143 33 L HN 0.437 nan 8.230 nan 0.000 0.452 34 Y N 3.301 123.538 120.300 -0.105 0.000 2.429 34 Y HA 0.427 4.976 4.550 -0.001 0.000 0.342 34 Y C 0.344 176.096 175.900 -0.247 0.000 1.004 34 Y CA -0.794 57.215 58.100 -0.152 0.000 1.075 34 Y CB 1.902 40.263 38.460 -0.166 0.000 1.214 34 Y HN 0.437 nan 8.280 nan 0.000 0.455 35 M N 4.649 124.076 119.600 -0.289 0.000 2.135 35 M HA 0.335 4.815 4.480 -0.001 0.000 0.345 35 M C -1.604 174.437 176.300 -0.432 0.000 1.340 35 M CA -0.460 54.448 55.300 -0.654 0.000 1.162 35 M CB -0.110 31.757 32.600 -1.223 0.000 1.570 35 M HN 0.411 nan 8.290 nan 0.000 0.454 36 V N 6.943 126.651 119.914 -0.344 0.000 2.389 36 V HA 0.232 4.352 4.120 -0.001 0.000 0.264 36 V C 0.086 176.021 176.094 -0.265 0.000 1.049 36 V CA -0.427 61.650 62.300 -0.373 0.000 0.932 36 V CB 0.611 32.167 31.823 -0.445 0.000 1.011 36 V HN 0.708 nan 8.190 nan 0.000 0.475 37 K N 5.399 125.631 120.400 -0.280 0.000 2.248 37 K HA 0.495 4.815 4.320 -0.001 0.000 0.281 37 K C -0.833 175.652 176.600 -0.190 0.000 1.054 37 K CA -0.300 55.905 56.287 -0.137 0.000 0.903 37 K CB 0.988 33.415 32.500 -0.121 0.000 1.077 37 K HN 0.353 nan 8.250 nan 0.000 0.474 38 F N 3.309 123.149 119.950 -0.184 0.000 2.370 38 F HA 0.343 4.870 4.527 -0.000 0.000 0.319 38 F C -1.675 174.050 175.800 -0.125 0.000 1.129 38 F CA -2.197 55.704 58.000 -0.164 0.000 1.109 38 F CB 0.165 39.071 39.000 -0.156 0.000 1.262 38 F HN 0.413 nan 8.300 nan 0.000 0.534 39 P HA 0.377 nan 4.420 nan 0.000 0.285 39 P C -2.768 174.557 177.300 0.043 0.000 1.285 39 P CA -2.074 61.031 63.100 0.008 0.000 0.854 39 P CB 0.347 32.012 31.700 -0.059 0.000 1.180 40 P HA 0.162 nan 4.420 nan 0.000 0.276 40 P C -0.102 177.207 177.300 0.015 0.000 1.235 40 P CA -0.134 62.979 63.100 0.020 0.000 0.772 40 P CB 0.241 31.953 31.700 0.020 0.000 0.871 41 K N 4.370 124.779 120.400 0.015 0.000 2.524 41 K HA 0.106 4.425 4.320 -0.001 0.000 0.279 41 K C -1.545 175.061 176.600 0.009 0.000 0.993 41 K CA -0.793 55.501 56.287 0.012 0.000 1.030 41 K CB -0.495 32.012 32.500 0.011 0.000 0.891 41 K HN 0.400 nan 8.250 nan 0.000 0.488 52 N N 1.386 120.092 118.700 0.010 0.000 2.503 52 N HA -0.048 4.692 4.740 -0.001 0.000 0.189 52 N C 1.784 177.363 175.510 0.115 0.000 1.048 52 N CA 1.416 54.554 53.050 0.147 0.000 0.905 52 N CB -0.327 38.261 38.487 0.168 0.000 0.951 52 N HN 0.678 nan 8.380 nan 0.000 0.446 53 G N -0.449 108.368 108.800 0.028 0.000 2.430 53 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.216 53 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.216 53 G C 1.849 176.742 174.900 -0.011 0.000 1.146 53 G CA 0.464 45.583 45.100 0.032 0.000 0.793 53 G HN 0.359 nan 8.290 nan 0.000 0.537 54 C N 0.326 119.545 119.300 -0.135 0.000 2.476 54 C HA 0.121 4.580 4.460 -0.001 0.000 0.278 54 C C 2.465 177.431 174.990 -0.040 0.000 1.274 54 C CA 0.084 59.000 59.018 -0.170 0.000 1.713 54 C CB -1.202 26.323 27.740 -0.359 0.000 2.039 54 C HN 0.373 nan 8.230 nan 0.000 0.484 55 F N 2.086 122.060 119.950 0.040 0.000 2.043 55 F HA -0.203 4.324 4.527 -0.001 0.000 0.297 55 F C 2.738 178.628 175.800 0.151 0.000 1.121 55 F CA 1.969 60.022 58.000 0.088 0.000 1.199 55 F CB -1.512 37.495 39.000 0.011 0.000 0.968 55 F HN 0.105 nan 8.300 nan 0.000 0.478 56 S N -0.678 115.210 115.700 0.315 0.000 2.383 56 S HA -0.264 4.206 4.470 -0.001 0.000 0.229 56 S C 1.938 176.628 174.600 0.149 0.000 1.030 56 S CA 1.544 59.871 58.200 0.213 0.000 1.002 56 S CB -0.392 62.904 63.200 0.160 0.000 0.829 56 S HN 0.364 nan 8.310 nan 0.000 0.467 57 E N 0.576 120.858 120.200 0.136 0.000 2.051 57 E HA -0.172 4.178 4.350 -0.001 0.000 0.192 57 E C 1.763 178.466 176.600 0.171 0.000 0.991 57 E CA 1.387 57.850 56.400 0.106 0.000 0.799 57 E CB -0.430 29.317 29.700 0.078 0.000 0.748 57 E HN 0.671 nan 8.360 nan 0.000 0.449 58 Y N -0.106 120.271 120.300 0.129 0.000 2.109 58 Y HA -0.176 4.373 4.550 -0.001 0.000 0.285 58 Y C 2.077 178.116 175.900 0.231 0.000 1.131 58 Y CA 1.892 60.116 58.100 0.206 0.000 1.121 58 Y CB -0.467 38.104 38.460 0.184 0.000 0.987 58 Y HN -0.059 nan 8.280 nan 0.000 0.495 59 V N 1.035 121.057 119.914 0.180 0.000 2.233 59 V HA -0.392 3.728 4.120 -0.001 0.000 0.247 59 V C 2.744 178.828 176.094 -0.016 0.000 1.050 59 V CA 2.175 64.493 62.300 0.029 0.000 1.010 59 V CB -1.793 30.107 31.823 0.128 0.000 0.637 59 V HN 0.608 nan 8.190 nan 0.000 0.444 60 A N -0.870 121.957 122.820 0.012 0.000 1.884 60 A HA -0.321 3.998 4.320 -0.001 0.000 0.219 60 A C 2.353 179.900 177.584 -0.061 0.000 1.197 60 A CA 2.623 54.636 52.037 -0.041 0.000 0.637 60 A CB -1.329 17.639 19.000 -0.053 0.000 0.827 60 A HN 0.627 nan 8.150 nan 0.000 0.450 61 C N -1.692 117.582 119.300 -0.044 0.000 2.425 61 C HA -0.069 4.391 4.460 -0.001 0.000 0.277 61 C C 2.567 177.469 174.990 -0.147 0.000 1.280 61 C CA 0.856 59.824 59.018 -0.084 0.000 1.744 61 C CB -1.647 26.056 27.740 -0.061 0.000 1.989 61 C HN 0.645 nan 8.230 nan 0.000 0.491 62 H N 0.289 119.233 119.070 -0.211 0.000 2.353 62 H HA -0.066 4.490 4.556 -0.001 0.000 0.300 62 H C 2.268 177.501 175.328 -0.158 0.000 1.090 62 H CA 1.663 57.578 56.048 -0.221 0.000 1.327 62 H CB -0.242 29.295 29.762 -0.374 0.000 1.383 62 H HN 0.479 nan 8.280 nan 0.000 0.508 63 I N 0.229 120.776 120.570 -0.037 0.000 2.226 63 I HA -0.228 3.941 4.170 -0.001 0.000 0.245 63 I C 2.516 178.572 176.117 -0.101 0.000 1.100 63 I CA 0.708 61.960 61.300 -0.080 0.000 1.374 63 I CB -0.179 37.761 38.000 -0.100 0.000 1.057 63 I HN 0.026 nan 8.210 nan 0.000 0.413 64 V N 1.119 120.967 119.914 -0.110 0.000 2.407 64 V HA -0.288 3.831 4.120 -0.001 0.000 0.248 64 V C 2.171 178.203 176.094 -0.103 0.000 1.055 64 V CA 2.274 64.503 62.300 -0.119 0.000 1.049 64 V CB -0.864 30.885 31.823 -0.124 0.000 0.662 64 V HN 0.490 nan 8.190 nan 0.000 0.455 65 N N 0.700 119.336 118.700 -0.107 0.000 2.166 65 N HA -0.176 4.563 4.740 -0.001 0.000 0.186 65 N C 1.960 177.427 175.510 -0.072 0.000 1.019 65 N CA 1.651 54.644 53.050 -0.095 0.000 0.856 65 N CB -0.211 38.199 38.487 -0.129 0.000 0.993 65 N HN 0.532 nan 8.380 nan 0.000 0.426 66 S N -0.397 115.262 115.700 -0.069 0.000 2.474 66 S HA -0.037 4.433 4.470 -0.001 0.000 0.235 66 S C 1.634 176.189 174.600 -0.075 0.000 0.997 66 S CA 0.538 58.701 58.200 -0.061 0.000 0.949 66 S CB -0.465 62.699 63.200 -0.060 0.000 0.766 66 S HN 0.363 nan 8.310 nan 0.000 0.517 67 L N 0.868 122.039 121.223 -0.086 0.000 2.591 67 L HA 0.289 4.629 4.340 -0.001 0.000 0.228 67 L C 1.843 178.672 176.870 -0.068 0.000 1.133 67 L CA 0.372 55.157 54.840 -0.091 0.000 0.880 67 L CB -0.754 41.239 42.059 -0.109 0.000 1.033 67 L HN 0.610 nan 8.230 nan 0.000 0.450 68 G N 0.568 109.335 108.800 -0.055 0.000 2.143 68 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.249 68 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.249 68 G C 0.175 175.057 174.900 -0.029 0.000 0.981 68 G CA -0.147 44.932 45.100 -0.036 0.000 0.665 68 G HN 0.238 nan 8.290 nan 0.000 0.528 69 L N 0.108 121.305 121.223 -0.044 0.000 2.334 69 L HA 0.424 4.764 4.340 -0.001 0.000 0.277 69 L C 0.999 177.856 176.870 -0.021 0.000 1.075 69 L CA -0.835 53.986 54.840 -0.031 0.000 0.804 69 L CB 1.343 43.359 42.059 -0.070 0.000 1.174 69 L HN 0.132 nan 8.230 nan 0.000 0.438 70 K N 2.418 122.824 120.400 0.011 0.000 2.412 70 K HA 0.349 4.668 4.320 -0.001 0.000 0.284 70 K C -0.935 175.658 176.600 -0.011 0.000 1.046 70 K CA -0.080 56.202 56.287 -0.007 0.000 0.999 70 K CB 0.860 33.354 32.500 -0.010 0.000 0.941 70 K HN 0.394 nan 8.250 nan 0.000 0.474 71 V N 4.212 124.104 119.914 -0.036 0.000 3.114 71 V HA 0.230 4.349 4.120 -0.001 0.000 0.308 71 V C -1.352 174.733 176.094 -0.014 0.000 1.168 71 V CA -0.835 61.451 62.300 -0.024 0.000 1.015 71 V CB 2.239 34.033 31.823 -0.048 0.000 1.050 71 V HN 0.976 nan 8.190 nan 0.000 0.433 72 Q N 2.540 122.376 119.800 0.059 0.000 2.392 72 Q HA 0.359 4.698 4.340 -0.001 0.000 0.262 72 Q C -0.425 175.591 176.000 0.028 0.000 1.003 72 Q CA -0.017 55.860 55.803 0.123 0.000 0.888 72 Q CB 0.766 29.668 28.738 0.274 0.000 1.260 72 Q HN 0.689 nan 8.270 nan 0.000 0.435 73 E N 1.371 121.586 120.200 0.026 0.000 2.313 73 E HA 0.225 4.575 4.350 -0.001 0.000 0.276 73 E C -0.661 175.995 176.600 0.093 0.000 1.031 73 E CA -0.172 56.232 56.400 0.006 0.000 0.857 73 E CB 1.290 31.023 29.700 0.055 0.000 1.040 73 E HN 0.737 nan 8.360 nan 0.000 0.408 74 T N 0.456 115.075 114.554 0.109 0.000 2.900 74 T HA 0.705 5.055 4.350 -0.001 0.000 0.295 74 T C -0.598 174.417 174.700 0.525 0.000 1.044 74 T CA -0.878 61.394 62.100 0.285 0.000 0.995 74 T CB 0.856 69.883 68.868 0.265 0.000 1.072 74 T HN 0.261 nan 8.240 nan 0.000 0.473 75 L N 1.628 123.102 121.223 0.418 0.000 2.409 75 L HA 0.633 4.972 4.340 -0.001 0.000 0.262 75 L C -0.959 176.032 176.870 0.202 0.000 0.992 75 L CA -1.119 53.938 54.840 0.362 0.000 0.817 75 L CB 2.309 44.495 42.059 0.213 0.000 1.350 75 L HN 0.559 nan 8.230 nan 0.000 0.411 76 L N 1.077 122.305 121.223 0.009 0.000 2.331 76 L HA 0.960 5.300 4.340 -0.001 0.000 0.275 76 L C 0.249 177.314 176.870 0.324 0.000 1.022 76 L CA -0.274 54.601 54.840 0.058 0.000 0.812 76 L CB 1.898 43.897 42.059 -0.100 0.000 1.257 76 L HN 0.760 nan 8.230 nan 0.000 0.435 77 G N -0.186 108.866 108.800 0.419 0.000 2.559 77 G HA2 0.481 4.441 3.960 -0.001 0.000 0.291 77 G HA3 0.481 4.441 3.960 -0.001 0.000 0.291 77 G C -0.981 174.002 174.900 0.138 0.000 1.424 77 G CA -0.339 44.987 45.100 0.377 0.000 0.786 77 G HN 0.531 nan 8.290 nan 0.000 0.485 78 T N -2.464 112.136 114.554 0.078 0.000 2.816 78 T HA 0.650 5.000 4.350 -0.001 0.000 0.282 78 T C -0.933 173.843 174.700 0.126 0.000 0.993 78 T CA -0.436 61.643 62.100 -0.035 0.000 0.994 78 T CB 1.812 70.657 68.868 -0.039 0.000 1.025 78 T HN 1.067 nan 8.240 nan 0.000 0.529 79 Y N 0.537 120.783 120.300 -0.089 0.000 2.313 79 Y HA 0.341 4.890 4.550 -0.000 0.000 0.320 79 Y C 0.569 176.449 175.900 -0.034 0.000 1.171 79 Y CA -0.918 57.149 58.100 -0.056 0.000 1.093 79 Y CB 0.902 39.289 38.460 -0.122 0.000 1.224 79 Y HN 1.067 nan 8.280 nan 0.000 0.421 80 K N 1.107 121.403 120.400 -0.172 0.000 1.830 80 K HA -0.368 3.951 4.320 -0.001 0.000 0.112 80 K C 0.878 177.483 176.600 0.008 0.000 1.153 80 K CA 2.184 58.433 56.287 -0.063 0.000 0.408 80 K CB -0.751 31.780 32.500 0.051 0.000 0.588 80 K HN 0.904 nan 8.250 nan 0.000 0.935 81 N N 2.552 121.283 118.700 0.052 0.000 2.521 81 N HA -0.038 4.702 4.740 -0.001 0.000 0.188 81 N C -0.303 175.210 175.510 0.004 0.000 1.146 81 N CA 1.074 54.141 53.050 0.027 0.000 0.893 81 N CB 0.126 38.634 38.487 0.036 0.000 0.975 81 N HN 0.280 nan 8.380 nan 0.000 0.451 82 K N 0.381 120.785 120.400 0.008 0.000 2.385 82 K HA 0.501 4.820 4.320 -0.001 0.000 0.248 82 K C -0.520 175.959 176.600 -0.202 0.000 0.955 82 K CA -0.735 55.512 56.287 -0.066 0.000 0.816 82 K CB 2.501 35.008 32.500 0.012 0.000 1.250 82 K HN -0.099 nan 8.250 nan 0.000 0.434 83 I N 2.721 123.101 120.570 -0.317 0.000 2.395 83 I HA 0.216 4.385 4.170 -0.001 0.000 0.289 83 I C -0.186 175.664 176.117 -0.445 0.000 1.023 83 I CA -0.711 60.292 61.300 -0.494 0.000 1.350 83 I CB 1.147 38.750 38.000 -0.662 0.000 1.409 83 I HN 0.304 nan 8.210 nan 0.000 0.507 84 V N 4.607 124.268 119.914 -0.422 0.000 2.925 84 V HA 0.579 4.699 4.120 -0.001 0.000 0.311 84 V C -0.774 175.114 176.094 -0.343 0.000 1.104 84 V CA -0.841 61.181 62.300 -0.463 0.000 0.954 84 V CB 1.908 33.286 31.823 -0.741 0.000 1.022 84 V HN 0.446 nan 8.190 nan 0.000 0.427 85 V N 3.646 123.378 119.914 -0.303 0.000 2.407 85 V HA 0.867 4.987 4.120 -0.001 0.000 0.278 85 V C 0.616 176.546 176.094 -0.273 0.000 1.037 85 V CA 0.415 62.607 62.300 -0.181 0.000 0.900 85 V CB 0.946 32.741 31.823 -0.047 0.000 0.983 85 V HN 1.757 nan 8.190 nan 0.000 0.459 86 A N 6.363 129.003 122.820 -0.299 0.000 2.290 86 A HA 0.659 4.979 4.320 -0.001 0.000 0.310 86 A C -0.236 177.355 177.584 0.013 0.000 1.202 86 A CA -0.373 51.442 52.037 -0.370 0.000 0.837 86 A CB 0.403 18.880 19.000 -0.872 0.000 1.139 86 A HN 0.995 nan 8.150 nan 0.000 0.509 87 C N 2.501 121.821 119.300 0.032 0.000 2.319 87 C HA 0.465 4.925 4.460 -0.001 0.000 0.323 87 C C 0.510 175.443 174.990 -0.096 0.000 1.277 87 C CA -0.900 58.136 59.018 0.029 0.000 1.517 87 C CB 0.519 28.211 27.740 -0.079 0.000 2.206 87 C HN 0.966 nan 8.230 nan 0.000 0.486 88 K N 2.491 122.753 120.400 -0.229 0.000 2.453 88 K HA -0.023 4.297 4.320 -0.001 0.000 0.280 88 K C 0.238 176.608 176.600 -0.384 0.000 1.045 88 K CA 0.338 56.207 56.287 -0.696 0.000 1.059 88 K CB 0.301 32.501 32.500 -0.500 0.000 0.901 88 K HN 0.727 nan 8.250 nan 0.000 0.475 89 D N 4.990 125.141 120.400 -0.415 0.000 2.382 89 D HA -0.084 4.556 4.640 -0.001 0.000 0.259 89 D C 0.191 176.372 176.300 -0.199 0.000 1.224 89 D CA -0.043 53.760 54.000 -0.329 0.000 0.894 89 D CB 0.260 40.947 40.800 -0.188 0.000 1.127 89 D HN 0.530 nan 8.370 nan 0.000 0.487 90 F N 0.765 120.660 119.950 -0.091 0.000 2.639 90 F HA 0.220 4.747 4.527 -0.001 0.000 0.302 90 F C 1.098 176.874 175.800 -0.039 0.000 1.097 90 F CA -0.512 57.436 58.000 -0.087 0.000 1.294 90 F CB 0.080 39.001 39.000 -0.132 0.000 1.027 90 F HN 0.163 nan 8.300 nan 0.000 0.550 91 T N -1.727 112.839 114.554 0.020 0.000 3.308 91 T HA 0.322 4.672 4.350 -0.001 0.000 0.270 91 T C 0.132 174.891 174.700 0.098 0.000 0.992 91 T CA -0.278 61.905 62.100 0.138 0.000 0.931 91 T CB -0.474 68.416 68.868 0.037 0.000 1.142 91 T HN 0.082 nan 8.240 nan 0.000 0.525 92 T N 1.568 116.188 114.554 0.110 0.000 2.944 92 T HA 0.423 4.773 4.350 -0.001 0.000 0.284 92 T C -0.212 174.591 174.700 0.170 0.000 1.010 92 T CA -0.567 61.548 62.100 0.024 0.000 1.025 92 T CB 0.522 69.324 68.868 -0.110 0.000 1.079 92 T HN 0.485 nan 8.240 nan 0.000 0.516 93 H N 0.411 119.528 119.070 0.078 0.000 2.933 93 H HA -0.147 4.409 4.556 -0.001 0.000 0.301 93 H C 0.810 176.066 175.328 -0.120 0.000 1.280 93 H CA 0.721 56.783 56.048 0.024 0.000 1.155 93 H CB -1.664 28.157 29.762 0.098 0.000 1.379 93 H HN 0.863 nan 8.280 nan 0.000 0.419 94 Q N -3.015 116.776 119.800 -0.015 0.000 2.374 94 Q HA -0.205 4.135 4.340 -0.001 0.000 0.218 94 Q C -0.523 175.385 176.000 -0.154 0.000 0.691 94 Q CA 1.442 57.181 55.803 -0.107 0.000 1.340 94 Q CB -1.353 27.288 28.738 -0.162 0.000 1.498 94 Q HN 0.688 nan 8.270 nan 0.000 0.739 95 Y N 0.636 120.962 120.300 0.045 0.000 2.336 95 Y HA 0.373 4.923 4.550 -0.001 0.000 0.331 95 Y C 0.862 176.781 175.900 0.033 0.000 1.211 95 Y CA 0.157 58.284 58.100 0.046 0.000 1.346 95 Y CB 0.835 39.353 38.460 0.097 0.000 1.271 95 Y HN -0.043 nan 8.280 nan 0.000 0.538 96 E N 2.870 123.203 120.200 0.221 0.000 2.292 96 E HA 0.263 4.613 4.350 -0.001 0.000 0.272 96 E C -1.736 174.978 176.600 0.190 0.000 0.881 96 E CA -1.147 55.336 56.400 0.139 0.000 0.754 96 E CB 2.898 32.635 29.700 0.062 0.000 1.201 96 E HN 0.366 nan 8.360 nan 0.000 0.425 97 L N 2.958 124.285 121.223 0.173 0.000 2.264 97 L HA 0.335 4.675 4.340 -0.001 0.000 0.289 97 L C -1.277 175.730 176.870 0.229 0.000 1.044 97 L CA -0.499 54.470 54.840 0.216 0.000 0.807 97 L CB 1.289 43.449 42.059 0.167 0.000 1.192 97 L HN 0.263 nan 8.230 nan 0.000 0.425 98 V N 4.947 125.060 119.914 0.332 0.000 2.326 98 V HA 0.319 4.438 4.120 -0.001 0.000 0.281 98 V C -0.548 175.791 176.094 0.409 0.000 1.015 98 V CA -0.894 61.618 62.300 0.353 0.000 0.823 98 V CB 1.167 33.239 31.823 0.415 0.000 1.009 98 V HN 0.894 nan 8.190 nan 0.000 0.436 99 D N 2.758 123.323 120.400 0.276 0.000 2.354 99 D HA -0.036 4.604 4.640 -0.001 0.000 0.238 99 D C 0.932 177.334 176.300 0.170 0.000 1.250 99 D CA -0.374 53.751 54.000 0.209 0.000 0.911 99 D CB 0.671 41.578 40.800 0.178 0.000 1.163 99 D HN 0.304 nan 8.370 nan 0.000 0.456 100 F N -0.118 119.662 119.950 -0.283 0.000 2.234 100 F HA -0.035 4.491 4.527 -0.001 0.000 0.299 100 F C 1.950 177.602 175.800 -0.246 0.000 1.087 100 F CA 0.741 58.486 58.000 -0.424 0.000 1.340 100 F CB -0.306 37.840 39.000 -1.423 0.000 1.031 100 F HN 0.401 nan 8.300 nan 0.000 0.500 101 L N -0.418 120.674 121.223 -0.219 0.000 1.997 101 L HA -0.325 4.014 4.340 -0.001 0.000 0.216 101 L C 2.521 179.257 176.870 -0.222 0.000 1.074 101 L CA 2.178 56.897 54.840 -0.203 0.000 0.763 101 L CB -0.768 41.267 42.059 -0.041 0.000 0.890 101 L HN 0.098 nan 8.230 nan 0.000 0.434 102 S N -0.292 115.338 115.700 -0.115 0.000 2.370 102 S HA -0.225 4.245 4.470 -0.001 0.000 0.226 102 S C 1.839 176.327 174.600 -0.187 0.000 1.033 102 S CA 1.711 59.863 58.200 -0.080 0.000 1.011 102 S CB -0.441 62.783 63.200 0.041 0.000 0.852 102 S HN 0.465 nan 8.310 nan 0.000 0.457 103 L N 1.101 122.137 121.223 -0.312 0.000 2.109 103 L HA -0.035 4.305 4.340 -0.001 0.000 0.207 103 L C 2.452 178.995 176.870 -0.544 0.000 1.086 103 L CA 1.330 55.845 54.840 -0.542 0.000 0.760 103 L CB -0.261 41.354 42.059 -0.741 0.000 0.910 103 L HN 0.273 nan 8.230 nan 0.000 0.437 104 K N -0.215 119.771 120.400 -0.689 0.000 2.148 104 K HA -0.177 4.143 4.320 -0.001 0.000 0.204 104 K C 1.693 178.109 176.600 -0.307 0.000 1.050 104 K CA 1.031 56.971 56.287 -0.578 0.000 0.942 104 K CB 0.060 32.114 32.500 -0.742 0.000 0.724 104 K HN 0.280 nan 8.250 nan 0.000 0.446 105 N N 0.635 119.181 118.700 -0.256 0.000 2.334 105 N HA -0.148 4.592 4.740 -0.001 0.000 0.187 105 N C 1.557 176.993 175.510 -0.123 0.000 1.016 105 N CA 1.792 54.750 53.050 -0.153 0.000 0.879 105 N CB -0.323 38.097 38.487 -0.112 0.000 0.965 105 N HN 0.472 nan 8.380 nan 0.000 0.438 106 T N -2.462 112.002 114.554 -0.151 0.000 3.055 106 T HA 0.033 4.382 4.350 -0.001 0.000 0.265 106 T C 0.983 175.640 174.700 -0.071 0.000 1.111 106 T CA 0.219 62.257 62.100 -0.104 0.000 1.118 106 T CB -0.053 68.742 68.868 -0.122 0.000 0.909 106 T HN -0.117 nan 8.240 nan 0.000 0.501 107 M N 3.405 122.958 119.600 -0.079 0.000 3.268 107 M HA 0.276 4.755 4.480 -0.001 0.000 0.249 107 M C 1.439 177.720 176.300 -0.032 0.000 1.527 107 M CA -1.062 54.233 55.300 -0.010 0.000 1.645 107 M CB -1.001 31.614 32.600 0.026 0.000 1.193 107 M HN 0.475 nan 8.290 nan 0.000 0.534 108 I N 0.262 120.821 120.570 -0.018 0.000 2.676 108 I HA -0.144 4.026 4.170 -0.001 0.000 0.259 108 I C 1.627 177.721 176.117 -0.039 0.000 1.194 108 I CA 1.104 62.386 61.300 -0.030 0.000 1.473 108 I CB -0.392 37.597 38.000 -0.018 0.000 1.096 108 I HN 0.397 nan 8.210 nan 0.000 0.443 109 E N 2.107 122.287 120.200 -0.033 0.000 2.481 109 E HA -0.042 4.308 4.350 -0.001 0.000 0.195 109 E C 1.980 178.502 176.600 -0.130 0.000 1.047 109 E CA 0.408 56.776 56.400 -0.053 0.000 0.867 109 E CB -0.466 29.229 29.700 -0.009 0.000 0.858 109 E HN 0.592 nan 8.360 nan 0.000 0.513 110 L N 0.736 121.855 121.223 -0.174 0.000 2.179 110 L HA -0.013 4.327 4.340 -0.001 0.000 0.208 110 L C 0.424 177.215 176.870 -0.130 0.000 1.096 110 L CA 0.723 55.431 54.840 -0.221 0.000 0.779 110 L CB -0.442 41.467 42.059 -0.250 0.000 0.922 110 L HN 0.055 nan 8.230 nan 0.000 0.443 111 E N 0.882 121.026 120.200 -0.092 0.000 2.340 111 E HA -0.171 4.179 4.350 -0.001 0.000 0.240 111 E C -0.623 175.940 176.600 -0.062 0.000 1.154 111 E CA 0.458 56.819 56.400 -0.065 0.000 0.717 111 E CB -1.253 28.414 29.700 -0.056 0.000 1.250 111 E HN 0.376 nan 8.360 nan 0.000 0.386 112 K N 0.157 120.517 120.400 -0.068 0.000 2.502 112 K HA 0.323 4.642 4.320 -0.001 0.000 0.257 112 K C 0.060 176.626 176.600 -0.057 0.000 0.938 112 K CA -0.561 55.693 56.287 -0.056 0.000 0.819 112 K CB 1.904 34.367 32.500 -0.061 0.000 1.333 112 K HN 0.158 nan 8.250 nan 0.000 0.434 113 S N -0.594 115.078 115.700 -0.046 0.000 2.576 113 S HA 0.163 4.632 4.470 -0.001 0.000 0.276 113 S C 1.220 175.781 174.600 -0.065 0.000 1.339 113 S CA -0.004 58.165 58.200 -0.051 0.000 1.039 113 S CB 1.006 64.183 63.200 -0.038 0.000 0.902 113 S HN 0.747 nan 8.310 nan 0.000 0.516 114 G N 0.650 109.394 108.800 -0.094 0.000 2.708 114 G HA2 -0.085 3.875 3.960 -0.001 0.000 0.210 114 G HA3 -0.085 3.875 3.960 -0.001 0.000 0.210 114 G C 1.048 175.890 174.900 -0.097 0.000 1.141 114 G CA 0.175 45.187 45.100 -0.146 0.000 0.788 114 G HN 0.757 nan 8.290 nan 0.000 0.531 115 K N 0.390 120.762 120.400 -0.047 0.000 2.323 115 K HA 0.034 4.354 4.320 -0.001 0.000 0.197 115 K C 0.096 176.712 176.600 0.027 0.000 1.043 115 K CA -0.208 56.072 56.287 -0.011 0.000 0.997 115 K CB 0.087 32.571 32.500 -0.026 0.000 0.807 115 K HN 0.320 nan 8.250 nan 0.000 0.497 116 D N 0.684 121.094 120.400 0.017 0.000 2.424 116 D HA -0.041 4.599 4.640 -0.001 0.000 0.244 116 D C 0.166 176.514 176.300 0.081 0.000 1.134 116 D CA 0.280 54.303 54.000 0.038 0.000 0.881 116 D CB 1.184 41.992 40.800 0.014 0.000 1.191 116 D HN 0.142 nan 8.370 nan 0.000 0.445 117 T N 0.721 115.336 114.554 0.102 0.000 3.258 117 T HA 0.119 4.468 4.350 -0.001 0.000 0.263 117 T C 0.560 175.327 174.700 0.112 0.000 0.983 117 T CA -0.884 61.304 62.100 0.148 0.000 0.907 117 T CB -0.478 68.493 68.868 0.171 0.000 1.096 117 T HN 0.385 nan 8.240 nan 0.000 0.556 118 N N 1.607 120.354 118.700 0.079 0.000 2.411 118 N HA -0.021 4.718 4.740 -0.001 0.000 0.265 118 N C 1.058 176.607 175.510 0.064 0.000 1.266 118 N CA -0.204 52.882 53.050 0.059 0.000 0.889 118 N CB 0.895 39.405 38.487 0.038 0.000 1.069 118 N HN 0.230 nan 8.380 nan 0.000 0.476 119 L N 5.779 127.032 121.223 0.050 0.000 1.989 119 L HA -0.201 4.139 4.340 -0.001 0.000 0.211 119 L C 1.811 178.705 176.870 0.039 0.000 1.071 119 L CA 1.761 56.621 54.840 0.034 0.000 0.749 119 L CB -0.811 41.251 42.059 0.005 0.000 0.890 119 L HN 0.616 nan 8.230 nan 0.000 0.431 120 N N 0.074 118.813 118.700 0.065 0.000 2.094 120 N HA -0.200 4.540 4.740 -0.001 0.000 0.191 120 N C 1.496 177.060 175.510 0.090 0.000 1.023 120 N CA 1.723 54.823 53.050 0.082 0.000 0.857 120 N CB -0.503 38.030 38.487 0.077 0.000 1.013 120 N HN 0.474 nan 8.380 nan 0.000 0.426 121 D N 0.241 120.680 120.400 0.064 0.000 2.144 121 D HA -0.043 4.597 4.640 -0.001 0.000 0.200 121 D C 2.077 178.456 176.300 0.130 0.000 0.978 121 D CA 0.385 54.424 54.000 0.066 0.000 0.833 121 D CB -0.310 40.497 40.800 0.011 0.000 0.961 121 D HN 0.015 nan 8.370 nan 0.000 0.470 122 V N 0.930 120.911 119.914 0.112 0.000 2.490 122 V HA -0.190 3.929 4.120 -0.001 0.000 0.250 122 V C 2.462 178.568 176.094 0.020 0.000 1.061 122 V CA 1.117 63.515 62.300 0.163 0.000 1.064 122 V CB -0.346 31.515 31.823 0.063 0.000 0.670 122 V HN 0.193 nan 8.190 nan 0.000 0.461 123 L N -1.714 119.476 121.223 -0.054 0.000 2.095 123 L HA -0.109 4.231 4.340 -0.001 0.000 0.204 123 L C 2.413 179.303 176.870 0.033 0.000 1.080 123 L CA 1.549 56.334 54.840 -0.092 0.000 0.759 123 L CB -0.685 41.364 42.059 -0.016 0.000 0.914 123 L HN 0.357 nan 8.230 nan 0.000 0.439 124 Y N 1.182 121.474 120.300 -0.014 0.000 2.081 124 Y HA -0.373 4.177 4.550 -0.000 0.000 0.280 124 Y C 2.554 178.445 175.900 -0.015 0.000 1.163 124 Y CA 1.722 59.817 58.100 -0.008 0.000 1.135 124 Y CB -0.202 38.254 38.460 -0.006 0.000 0.970 124 Y HN 0.118 nan 8.280 nan 0.000 0.498 125 A N 0.438 123.424 122.820 0.275 0.000 1.948 125 A HA -0.221 4.099 4.320 -0.001 0.000 0.220 125 A C 2.245 179.866 177.584 0.061 0.000 1.177 125 A CA 2.158 54.287 52.037 0.153 0.000 0.636 125 A CB -1.188 17.905 19.000 0.155 0.000 0.815 125 A HN 0.639 nan 8.150 nan 0.000 0.449 126 I N -0.449 120.177 120.570 0.093 0.000 2.315 126 I HA -0.189 3.980 4.170 -0.001 0.000 0.248 126 I C 1.576 177.654 176.117 -0.064 0.000 1.117 126 I CA 1.308 62.635 61.300 0.043 0.000 1.404 126 I CB -0.350 37.628 38.000 -0.037 0.000 1.071 126 I HN 0.199 nan 8.210 nan 0.000 0.419 127 D N 0.672 120.996 120.400 -0.128 0.000 2.269 127 D HA -0.101 4.539 4.640 -0.001 0.000 0.208 127 D C 1.349 177.483 176.300 -0.277 0.000 0.963 127 D CA 1.093 54.987 54.000 -0.177 0.000 0.864 127 D CB -0.216 40.473 40.800 -0.186 0.000 0.936 127 D HN 0.399 nan 8.370 nan 0.000 0.505 128 N N -0.466 118.014 118.700 -0.367 0.000 2.184 128 N HA 0.028 4.767 4.740 -0.001 0.000 0.206 128 N C 0.034 175.232 175.510 -0.519 0.000 1.151 128 N CA -0.192 52.608 53.050 -0.418 0.000 0.878 128 N CB 0.576 38.775 38.487 -0.481 0.000 1.014 128 N HN 0.106 nan 8.380 nan 0.000 0.512 129 Q N -0.064 119.462 119.800 -0.456 0.000 2.407 129 Q HA 0.216 4.556 4.340 -0.001 0.000 0.214 129 Q C -0.083 175.493 176.000 -0.707 0.000 1.043 129 Q CA 0.470 55.962 55.803 -0.518 0.000 0.983 129 Q CB 0.339 28.832 28.738 -0.408 0.000 1.211 129 Q HN 0.217 nan 8.270 nan 0.000 0.564 130 H N -0.766 118.209 119.070 -0.158 0.000 3.007 130 H HA 0.264 4.819 4.556 -0.001 0.000 0.251 130 H C 0.235 175.657 175.328 0.157 0.000 1.188 130 H CA -0.115 55.934 56.048 0.003 0.000 1.017 130 H CB 0.171 29.952 29.762 0.031 0.000 1.805 130 H HN 0.631 nan 8.280 nan 0.000 0.659 131 F N 0.742 120.565 119.950 -0.211 0.000 2.234 131 F HA 0.100 4.627 4.527 -0.001 0.000 0.296 131 F C 0.881 176.625 175.800 -0.093 0.000 1.089 131 F CA 0.813 58.610 58.000 -0.339 0.000 1.343 131 F CB 0.694 39.033 39.000 -1.103 0.000 1.040 131 F HN -0.041 nan 8.300 nan 0.000 0.498 132 I N -0.030 120.617 120.570 0.128 0.000 2.686 132 I HA 0.129 4.299 4.170 -0.001 0.000 0.295 132 I C -0.255 175.931 176.117 0.116 0.000 1.114 132 I CA -0.944 60.453 61.300 0.162 0.000 1.038 132 I CB 1.766 39.916 38.000 0.251 0.000 1.238 132 I HN -0.173 nan 8.210 nan 0.000 0.420 133 E N 5.885 126.155 120.200 0.116 0.000 3.025 133 E HA -0.093 4.256 4.350 -0.001 0.000 0.248 133 E C -1.663 174.986 176.600 0.082 0.000 0.938 133 E CA -0.691 55.763 56.400 0.091 0.000 0.958 133 E CB 0.718 30.473 29.700 0.091 0.000 0.898 133 E HN 0.292 nan 8.360 nan 0.000 0.537 134 P HA -0.232 nan 4.420 nan 0.000 0.216 134 P C 1.225 178.566 177.300 0.068 0.000 1.150 134 P CA 1.952 65.070 63.100 0.029 0.000 0.843 134 P CB 0.241 31.928 31.700 -0.022 0.000 0.787 135 K N -0.387 120.056 120.400 0.072 0.000 2.103 135 K HA -0.058 4.262 4.320 -0.001 0.000 0.204 135 K C 1.734 178.406 176.600 0.120 0.000 1.052 135 K CA 1.485 57.826 56.287 0.090 0.000 0.945 135 K CB -1.424 31.120 32.500 0.072 0.000 0.722 135 K HN -0.086 nan 8.250 nan 0.000 0.443 136 V N 1.464 121.450 119.914 0.119 0.000 2.295 136 V HA -0.208 3.911 4.120 -0.001 0.000 0.246 136 V C 2.391 178.597 176.094 0.186 0.000 1.049 136 V CA 1.842 64.226 62.300 0.139 0.000 1.024 136 V CB -0.555 31.342 31.823 0.123 0.000 0.648 136 V HN 0.455 nan 8.190 nan 0.000 0.447 137 L N 0.134 121.471 121.223 0.191 0.000 2.083 137 L HA -0.205 4.135 4.340 -0.001 0.000 0.209 137 L C 2.480 179.514 176.870 0.273 0.000 1.083 137 L CA 2.154 57.142 54.840 0.247 0.000 0.752 137 L CB -0.710 41.501 42.059 0.254 0.000 0.899 137 L HN 0.379 nan 8.230 nan 0.000 0.433 138 K N -0.892 119.633 120.400 0.207 0.000 2.097 138 K HA -0.172 4.148 4.320 -0.001 0.000 0.205 138 K C 2.142 178.935 176.600 0.322 0.000 1.050 138 K CA 1.555 57.974 56.287 0.221 0.000 0.938 138 K CB -0.007 32.619 32.500 0.209 0.000 0.718 138 K HN 0.436 nan 8.250 nan 0.000 0.442 139 C N 0.390 119.855 119.300 0.275 0.000 2.440 139 C HA -0.104 4.356 4.460 -0.001 0.000 0.278 139 C C 2.354 177.472 174.990 0.214 0.000 1.295 139 C CA 0.360 59.530 59.018 0.252 0.000 1.738 139 C CB -1.031 26.818 27.740 0.182 0.000 1.987 139 C HN 0.562 nan 8.230 nan 0.000 0.492 140 F N 1.201 121.196 119.950 0.077 0.000 2.075 140 F HA -0.174 4.352 4.527 -0.001 0.000 0.297 140 F C 2.085 177.821 175.800 -0.106 0.000 1.113 140 F CA 2.000 59.997 58.000 -0.005 0.000 1.218 140 F CB -0.850 38.149 39.000 -0.002 0.000 0.984 140 F HN 0.258 nan 8.300 nan 0.000 0.472 141 F N -0.196 119.571 119.950 -0.305 0.000 2.120 141 F HA -0.243 4.284 4.527 -0.001 0.000 0.300 141 F C 1.811 177.204 175.800 -0.677 0.000 1.095 141 F CA 2.100 59.655 58.000 -0.742 0.000 1.249 141 F CB -0.901 37.670 39.000 -0.715 0.000 0.995 141 F HN 0.099 nan 8.300 nan 0.000 0.480 142 W N 0.674 121.838 121.300 -0.226 0.000 2.418 142 W HA -0.121 4.539 4.660 -0.000 0.000 0.292 142 W C 2.312 178.692 176.519 -0.232 0.000 1.213 142 W CA 0.689 57.899 57.345 -0.225 0.000 1.283 142 W CB -0.433 29.010 29.460 -0.028 0.000 1.119 142 W HN -0.071 nan 8.180 nan 0.000 0.542 143 D N -0.013 120.366 120.400 -0.035 0.000 2.116 143 D HA -0.278 4.362 4.640 -0.001 0.000 0.193 143 D C 1.960 178.081 176.300 -0.297 0.000 0.998 143 D CA 1.822 55.740 54.000 -0.136 0.000 0.836 143 D CB -0.818 39.884 40.800 -0.164 0.000 0.951 143 D HN 0.125 nan 8.370 nan 0.000 0.449 144 M N -0.739 118.502 119.600 -0.599 0.000 2.117 144 M HA -0.183 4.297 4.480 -0.001 0.000 0.262 144 M C 2.047 178.049 176.300 -0.497 0.000 1.065 144 M CA 1.285 56.177 55.300 -0.679 0.000 1.114 144 M CB -0.152 31.800 32.600 -1.080 0.000 1.361 144 M HN 0.011 nan 8.290 nan 0.000 0.408 145 F N 0.144 119.700 119.950 -0.655 0.000 2.126 145 F HA -0.210 4.316 4.527 -0.001 0.000 0.299 145 F C 1.815 177.515 175.800 -0.167 0.000 1.096 145 F CA 1.761 59.509 58.000 -0.419 0.000 1.255 145 F CB -0.422 38.345 39.000 -0.387 0.000 0.997 145 F HN -0.068 nan 8.300 nan 0.000 0.479 146 V N 0.319 120.262 119.914 0.049 0.000 2.295 146 V HA -0.309 3.811 4.120 -0.001 0.000 0.246 146 V C 2.716 178.685 176.094 -0.208 0.000 1.049 146 V CA 1.874 64.162 62.300 -0.020 0.000 1.024 146 V CB -1.441 30.426 31.823 0.073 0.000 0.648 146 V HN 0.469 nan 8.190 nan 0.000 0.447 147 A N -0.546 122.136 122.820 -0.231 0.000 1.972 147 A HA -0.245 4.075 4.320 -0.001 0.000 0.219 147 A C 1.977 179.354 177.584 -0.345 0.000 1.169 147 A CA 1.926 53.805 52.037 -0.263 0.000 0.635 147 A CB -0.534 18.319 19.000 -0.245 0.000 0.810 147 A HN 0.552 nan 8.150 nan 0.000 0.446 148 D N -0.719 119.428 120.400 -0.421 0.000 2.224 148 D HA -0.062 4.578 4.640 -0.001 0.000 0.205 148 D C 1.921 177.768 176.300 -0.755 0.000 0.965 148 D CA 1.562 55.275 54.000 -0.479 0.000 0.852 148 D CB -0.315 40.238 40.800 -0.412 0.000 0.947 148 D HN 0.416 nan 8.370 nan 0.000 0.494 149 T N 1.475 115.464 114.554 -0.942 0.000 2.643 149 T HA -0.153 4.196 4.350 -0.001 0.000 0.264 149 T C 1.972 176.233 174.700 -0.731 0.000 1.045 149 T CA 0.584 61.918 62.100 -1.278 0.000 1.155 149 T CB -0.413 68.013 68.868 -0.737 0.000 0.863 149 T HN 0.055 nan 8.240 nan 0.000 0.420 150 L N 0.932 121.887 121.223 -0.446 0.000 2.043 150 L HA 0.005 4.345 4.340 -0.001 0.000 0.212 150 L C 2.015 178.707 176.870 -0.297 0.000 1.075 150 L CA 1.672 56.331 54.840 -0.302 0.000 0.752 150 L CB -0.671 41.250 42.059 -0.230 0.000 0.891 150 L HN 0.260 nan 8.230 nan 0.000 0.432 151 L N -0.390 120.632 121.223 -0.334 0.000 2.492 151 L HA 0.195 4.535 4.340 -0.001 0.000 0.223 151 L C 1.346 178.027 176.870 -0.315 0.000 1.132 151 L CA 0.467 55.141 54.840 -0.276 0.000 0.850 151 L CB -0.806 41.102 42.059 -0.252 0.000 0.966 151 L HN 0.524 nan 8.230 nan 0.000 0.454 152 G N 1.460 110.015 108.800 -0.408 0.000 2.314 152 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.292 152 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.292 152 G C 0.002 174.781 174.900 -0.202 0.000 1.059 152 G CA 0.077 44.974 45.100 -0.338 0.000 0.982 152 G HN 0.377 nan 8.290 nan 0.000 0.505 153 N N 0.324 118.898 118.700 -0.209 0.000 2.405 153 N HA 0.330 5.070 4.740 -0.001 0.000 0.260 153 N C 1.274 176.756 175.510 -0.047 0.000 1.152 153 N CA -0.571 52.351 53.050 -0.214 0.000 0.948 153 N CB -0.026 38.312 38.487 -0.248 0.000 1.111 153 N HN 0.463 nan 8.380 nan 0.000 0.485 154 F N 0.905 120.859 119.950 0.006 0.000 2.765 154 F HA 0.408 4.935 4.527 -0.000 0.000 0.302 154 F C 0.276 176.096 175.800 0.033 0.000 1.111 154 F CA -0.657 57.368 58.000 0.041 0.000 1.359 154 F CB 0.252 39.287 39.000 0.059 0.000 1.097 154 F HN 0.213 nan 8.300 nan 0.000 0.577 155 D N 0.984 121.264 120.400 -0.200 0.000 2.879 155 D HA 0.156 4.796 4.640 -0.001 0.000 0.351 155 D C -0.189 176.011 176.300 -0.167 0.000 1.239 155 D CA -0.169 53.791 54.000 -0.067 0.000 0.771 155 D CB 0.143 40.906 40.800 -0.062 0.000 1.176 155 D HN 0.139 nan 8.370 nan 0.000 0.496 156 R N 1.335 121.769 120.500 -0.110 0.000 4.518 156 R HA 0.171 4.510 4.340 -0.001 0.000 0.243 156 R C -0.044 176.280 176.300 0.041 0.000 1.720 156 R CA -0.451 55.571 56.100 -0.131 0.000 1.526 156 R CB -0.720 29.490 30.300 -0.151 0.000 1.425 156 R HN 0.311 nan 8.270 nan 0.000 0.787 157 H N -1.334 117.820 119.070 0.139 0.000 2.730 157 H HA 0.135 4.691 4.556 0.000 0.000 0.376 157 H C 0.470 175.958 175.328 0.266 0.000 1.299 157 H CA -0.436 55.722 56.048 0.184 0.000 1.447 157 H CB 0.652 30.488 29.762 0.123 0.000 1.493 157 H HN 0.108 nan 8.280 nan 0.000 0.619 158 N N 0.695 119.673 118.700 0.465 0.000 2.513 158 N HA -0.088 4.652 4.740 -0.001 0.000 0.187 158 N C 1.684 177.300 175.510 0.177 0.000 1.056 158 N CA 1.164 54.411 53.050 0.328 0.000 0.907 158 N CB -0.354 38.295 38.487 0.270 0.000 0.954 158 N HN 0.893 nan 8.380 nan 0.000 0.445 159 G N -0.216 108.883 108.800 0.498 0.000 2.880 159 G HA2 -0.072 3.888 3.960 -0.001 0.000 0.209 159 G HA3 -0.072 3.888 3.960 -0.001 0.000 0.209 159 G C 1.077 176.157 174.900 0.300 0.000 1.157 159 G CA -0.077 45.267 45.100 0.406 0.000 0.779 159 G HN 0.187 nan 8.290 nan 0.000 0.539 160 N N 0.518 119.233 118.700 0.025 0.000 2.251 160 N HA 0.185 4.925 4.740 -0.001 0.000 0.217 160 N C -0.480 174.844 175.510 -0.311 0.000 1.124 160 N CA -0.298 52.565 53.050 -0.311 0.000 0.843 160 N CB 0.370 38.526 38.487 -0.551 0.000 1.024 160 N HN 0.654 nan 8.380 nan 0.000 0.501 161 W N -1.548 119.661 121.300 -0.151 0.000 3.005 161 W HA 0.726 5.385 4.660 -0.001 0.000 0.343 161 W C -0.042 176.573 176.519 0.160 0.000 1.243 161 W CA -0.941 56.403 57.345 -0.002 0.000 1.186 161 W CB 0.275 29.726 29.460 -0.015 0.000 1.453 161 W HN -0.068 nan 8.180 nan 0.000 0.575 162 G N 0.115 108.973 108.800 0.097 0.000 2.452 162 G HA2 0.485 4.445 3.960 -0.001 0.000 0.224 162 G HA3 0.485 4.445 3.960 -0.001 0.000 0.224 162 G C -2.456 172.062 174.900 -0.637 0.000 1.208 162 G CA -0.963 43.858 45.100 -0.465 0.000 0.946 162 G HN 0.522 nan 8.290 nan 0.000 0.481 163 F N -0.576 119.485 119.950 0.186 0.000 2.593 163 F HA 0.803 5.330 4.527 -0.001 0.000 0.320 163 F C -0.480 175.452 175.800 0.219 0.000 1.060 163 F CA -1.131 56.980 58.000 0.186 0.000 0.940 163 F CB 2.036 41.187 39.000 0.251 0.000 1.268 163 F HN 0.260 nan 8.300 nan 0.000 0.475 164 L N 2.317 123.753 121.223 0.355 0.000 2.295 164 L HA 0.560 4.900 4.340 -0.001 0.000 0.285 164 L C -0.265 176.756 176.870 0.251 0.000 1.035 164 L CA -0.849 54.154 54.840 0.272 0.000 0.806 164 L CB 1.500 43.613 42.059 0.090 0.000 1.214 164 L HN 0.651 nan 8.230 nan 0.000 0.426 165 R N 2.680 123.239 120.500 0.098 0.000 2.387 165 R HA 0.882 5.221 4.340 -0.001 0.000 0.314 165 R C -0.507 175.758 176.300 -0.059 0.000 0.958 165 R CA -0.665 55.279 56.100 -0.260 0.000 0.846 165 R CB 1.151 30.970 30.300 -0.801 0.000 1.147 165 R HN 0.589 nan 8.270 nan 0.000 0.447 166 A N 2.788 125.564 122.820 -0.073 0.000 2.477 166 A HA 0.217 4.537 4.320 -0.001 0.000 0.246 166 A C 0.518 177.972 177.584 -0.217 0.000 1.078 166 A CA -0.092 51.800 52.037 -0.241 0.000 0.770 166 A CB 0.354 19.184 19.000 -0.283 0.000 1.011 166 A HN 0.915 nan 8.150 nan 0.000 0.494 167 S N 2.312 117.889 115.700 -0.206 0.000 2.573 167 S HA 0.243 4.713 4.470 -0.001 0.000 0.277 167 S C 1.065 175.580 174.600 -0.142 0.000 1.346 167 S CA 0.572 58.683 58.200 -0.149 0.000 1.034 167 S CB -0.042 63.087 63.200 -0.118 0.000 0.879 167 S HN 2.317 nan 8.310 nan 0.000 0.528 168 N N 0.190 118.821 118.700 -0.115 0.000 2.936 168 N HA -0.199 4.540 4.740 -0.001 0.000 0.236 168 N C -0.392 175.058 175.510 -0.100 0.000 0.930 168 N CA 1.744 54.737 53.050 -0.095 0.000 0.966 168 N CB -2.126 36.312 38.487 -0.081 0.000 1.090 168 N HN 0.687 nan 8.380 nan 0.000 0.592 169 S N -0.808 114.814 115.700 -0.130 0.000 2.677 169 S HA 0.593 5.062 4.470 -0.001 0.000 0.304 169 S C 0.312 174.811 174.600 -0.168 0.000 1.108 169 S CA -0.242 57.880 58.200 -0.129 0.000 0.944 169 S CB 1.671 64.795 63.200 -0.126 0.000 1.127 169 S HN 0.411 nan 8.310 nan 0.000 0.511 170 K N 0.784 121.100 120.400 -0.141 0.000 2.397 170 K HA 0.270 4.590 4.320 -0.001 0.000 0.202 170 K C -0.112 176.370 176.600 -0.197 0.000 1.022 170 K CA 0.054 56.250 56.287 -0.152 0.000 1.141 170 K CB 0.078 32.541 32.500 -0.062 0.000 0.857 170 K HN 0.582 nan 8.250 nan 0.000 0.514 171 E N 0.579 120.643 120.200 -0.226 0.000 2.167 171 E HA 0.128 4.478 4.350 -0.001 0.000 0.284 171 E C -1.458 174.984 176.600 -0.262 0.000 1.016 171 E CA -0.581 55.730 56.400 -0.149 0.000 0.817 171 E CB 0.624 30.286 29.700 -0.063 0.000 1.080 171 E HN 0.105 nan 8.360 nan 0.000 0.397 172 Y N 2.246 122.522 120.300 -0.041 0.000 2.409 172 Y HA 0.197 4.747 4.550 -0.001 0.000 0.339 172 Y C 0.305 176.255 175.900 0.082 0.000 1.033 172 Y CA -0.585 57.511 58.100 -0.008 0.000 1.094 172 Y CB 1.583 39.975 38.460 -0.113 0.000 1.210 172 Y HN 0.451 nan 8.280 nan 0.000 0.456 173 Q N 1.856 121.823 119.800 0.278 0.000 2.378 173 Q HA 0.669 5.008 4.340 -0.001 0.000 0.276 173 Q C -1.167 174.968 176.000 0.224 0.000 1.083 173 Q CA -1.035 54.884 55.803 0.193 0.000 0.856 173 Q CB 2.195 30.980 28.738 0.077 0.000 1.383 173 Q HN 0.626 nan 8.270 nan 0.000 0.458 174 I N 1.589 122.200 120.570 0.070 0.000 2.588 174 I HA 0.252 4.421 4.170 -0.001 0.000 0.283 174 I C 0.300 176.280 176.117 -0.228 0.000 1.119 174 I CA -0.382 60.822 61.300 -0.159 0.000 1.419 174 I CB 1.023 38.747 38.000 -0.459 0.000 1.394 174 I HN 0.753 nan 8.210 nan 0.000 0.562 175 A N 8.256 130.911 122.820 -0.274 0.000 2.351 175 A HA 0.498 4.817 4.320 -0.001 0.000 0.257 175 A C -2.316 175.068 177.584 -0.334 0.000 1.087 175 A CA -1.312 50.532 52.037 -0.323 0.000 0.798 175 A CB -0.297 18.568 19.000 -0.224 0.000 1.033 175 A HN 0.442 nan 8.150 nan 0.000 0.488 176 P HA 0.090 nan 4.420 nan 0.000 0.266 176 P C -0.251 177.037 177.300 -0.019 0.000 1.195 176 P CA 0.209 63.120 63.100 -0.315 0.000 0.768 176 P CB 0.213 31.604 31.700 -0.514 0.000 0.838 177 I N 3.482 124.123 120.570 0.118 0.000 2.845 177 I HA -0.036 4.133 4.170 -0.001 0.000 0.296 177 I C 0.682 176.954 176.117 0.258 0.000 1.216 177 I CA 1.002 62.405 61.300 0.171 0.000 1.438 177 I CB -0.392 37.631 38.000 0.038 0.000 1.342 177 I HN 0.388 nan 8.210 nan 0.000 0.577 178 F N 3.358 123.353 119.950 0.076 0.000 2.950 178 F HA 0.418 4.945 4.527 -0.001 0.000 0.327 178 F C -0.169 175.664 175.800 0.055 0.000 1.197 178 F CA -1.647 56.418 58.000 0.108 0.000 0.954 178 F CB 0.085 39.238 39.000 0.255 0.000 1.442 178 F HN 0.374 nan 8.300 nan 0.000 0.509 179 D N 0.528 121.018 120.400 0.150 0.000 3.061 179 D HA -0.206 4.433 4.640 -0.001 0.000 0.203 179 D C 0.168 176.375 176.300 -0.154 0.000 1.245 179 D CA 0.542 54.528 54.000 -0.022 0.000 0.812 179 D CB -0.757 40.012 40.800 -0.052 0.000 0.857 179 D HN 0.767 nan 8.370 nan 0.000 0.387 180 C N 1.719 120.963 119.300 -0.093 0.000 2.525 180 C HA 0.395 4.854 4.460 -0.001 0.000 0.313 180 C C 2.348 177.273 174.990 -0.108 0.000 1.311 180 C CA -0.150 58.788 59.018 -0.133 0.000 1.725 180 C CB -0.587 27.088 27.740 -0.108 0.000 1.926 180 C HN 0.689 nan 8.230 nan 0.000 0.595 181 G N 0.422 109.173 108.800 -0.081 0.000 2.470 181 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.220 181 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.220 181 G C 1.638 176.476 174.900 -0.103 0.000 1.121 181 G CA 0.825 45.897 45.100 -0.048 0.000 0.766 181 G HN 0.534 nan 8.290 nan 0.000 0.553 182 S N -0.708 114.836 115.700 -0.260 0.000 2.631 182 S HA 0.172 4.642 4.470 -0.001 0.000 0.217 182 S C 0.798 175.005 174.600 -0.656 0.000 0.958 182 S CA -0.506 57.335 58.200 -0.598 0.000 0.920 182 S CB -0.316 62.363 63.200 -0.868 0.000 0.776 182 S HN 0.409 nan 8.310 nan 0.000 0.517 183 C N 0.367 119.485 119.300 -0.304 0.000 2.328 183 C HA 0.503 4.963 4.460 -0.001 0.000 0.378 183 C C 0.918 175.853 174.990 -0.091 0.000 1.249 183 C CA -1.042 57.839 59.018 -0.229 0.000 2.204 183 C CB 0.060 27.684 27.740 -0.193 0.000 2.218 183 C HN 0.601 nan 8.230 nan 0.000 0.564 184 L N 0.479 121.619 121.223 -0.138 0.000 3.660 184 L HA -0.222 4.118 4.340 -0.001 0.000 0.440 184 L C -0.642 176.409 176.870 0.301 0.000 1.262 184 L CA 0.116 54.976 54.840 0.033 0.000 0.837 184 L CB -2.222 39.920 42.059 0.139 0.000 1.689 184 L HN 0.975 nan 8.230 nan 0.000 0.890 185 Y N -3.563 116.906 120.300 0.281 0.000 2.987 185 Y HA -0.205 4.345 4.550 -0.001 0.000 0.177 185 Y C -0.989 175.113 175.900 0.337 0.000 1.560 185 Y CA 0.068 58.375 58.100 0.346 0.000 0.893 185 Y CB -1.468 37.252 38.460 0.433 0.000 1.372 185 Y HN 0.288 nan 8.280 nan 0.000 0.397 186 P HA -0.155 nan 4.420 nan 0.000 0.223 186 P C 0.922 178.386 177.300 0.274 0.000 1.151 186 P CA 1.547 64.841 63.100 0.323 0.000 0.787 186 P CB 0.271 32.137 31.700 0.278 0.000 0.788 187 Q N -0.103 119.856 119.800 0.265 0.000 2.436 187 Q HA 0.145 4.485 4.340 -0.001 0.000 0.209 187 Q C 0.972 177.057 176.000 0.143 0.000 0.965 187 Q CA 0.441 56.350 55.803 0.176 0.000 0.910 187 Q CB -0.870 27.949 28.738 0.136 0.000 0.980 187 Q HN 0.125 nan 8.270 nan 0.000 0.491 188 A N 1.582 124.502 122.820 0.166 0.000 2.396 188 A HA 0.167 4.486 4.320 -0.001 0.000 0.279 188 A C -0.520 177.075 177.584 0.018 0.000 1.165 188 A CA -0.644 51.397 52.037 0.006 0.000 0.824 188 A CB 0.146 18.988 19.000 -0.264 0.000 1.100 188 A HN 0.029 nan 8.150 nan 0.000 0.516 189 D N 1.593 121.980 120.400 -0.021 0.000 2.371 189 D HA 0.063 4.702 4.640 -0.001 0.000 0.242 189 D C 0.754 177.030 176.300 -0.040 0.000 1.218 189 D CA -0.315 53.683 54.000 -0.003 0.000 0.945 189 D CB 0.540 41.334 40.800 -0.010 0.000 1.137 189 D HN 0.529 nan 8.370 nan 0.000 0.464 190 D N -0.013 120.391 120.400 0.006 0.000 2.158 190 D HA -0.129 4.511 4.640 -0.001 0.000 0.197 190 D C 2.001 178.271 176.300 -0.050 0.000 0.995 190 D CA 0.776 54.769 54.000 -0.011 0.000 0.846 190 D CB 0.007 40.816 40.800 0.014 0.000 0.941 190 D HN 0.073 nan 8.370 nan 0.000 0.456 191 V N 0.413 120.305 119.914 -0.038 0.000 2.307 191 V HA -0.181 3.938 4.120 -0.001 0.000 0.245 191 V C 2.650 178.708 176.094 -0.061 0.000 1.045 191 V CA 0.906 63.185 62.300 -0.035 0.000 1.024 191 V CB -0.326 31.487 31.823 -0.016 0.000 0.651 191 V HN 0.056 nan 8.190 nan 0.000 0.449 192 V N -0.825 119.036 119.914 -0.090 0.000 2.343 192 V HA -0.294 3.826 4.120 -0.001 0.000 0.247 192 V C 2.533 178.500 176.094 -0.212 0.000 1.051 192 V CA 2.149 64.378 62.300 -0.118 0.000 1.036 192 V CB -0.670 31.084 31.823 -0.116 0.000 0.654 192 V HN 0.648 nan 8.190 nan 0.000 0.451 193 C N -0.647 118.432 119.300 -0.368 0.000 2.440 193 C HA -0.253 4.206 4.460 -0.001 0.000 0.282 193 C C 2.785 177.723 174.990 -0.087 0.000 1.223 193 C CA 1.310 60.055 59.018 -0.454 0.000 1.744 193 C CB -1.206 26.267 27.740 -0.446 0.000 2.061 193 C HN 0.556 nan 8.230 nan 0.000 0.456 194 Q N 0.238 120.003 119.800 -0.058 0.000 2.325 194 Q HA -0.250 4.089 4.340 -0.001 0.000 0.211 194 Q C 2.196 178.197 176.000 0.001 0.000 0.988 194 Q CA 1.685 57.483 55.803 -0.008 0.000 0.887 194 Q CB -0.152 28.580 28.738 -0.010 0.000 0.915 194 Q HN 0.656 nan 8.270 nan 0.000 0.440 195 K N -0.490 119.903 120.400 -0.011 0.000 2.067 195 K HA -0.056 4.264 4.320 -0.001 0.000 0.203 195 K C 1.826 178.440 176.600 0.024 0.000 1.048 195 K CA 0.717 57.007 56.287 0.005 0.000 0.954 195 K CB 0.227 32.729 32.500 0.002 0.000 0.737 195 K HN 0.001 nan 8.250 nan 0.000 0.444 196 V N 1.925 121.863 119.914 0.039 0.000 2.407 196 V HA -0.236 3.884 4.120 -0.001 0.000 0.248 196 V C 2.196 178.322 176.094 0.053 0.000 1.055 196 V CA 1.517 63.858 62.300 0.069 0.000 1.049 196 V CB -0.336 31.586 31.823 0.164 0.000 0.662 196 V HN 0.328 nan 8.190 nan 0.000 0.455 197 L N -0.384 120.881 121.223 0.069 0.000 2.201 197 L HA -0.087 4.253 4.340 -0.001 0.000 0.212 197 L C 2.226 179.106 176.870 0.016 0.000 1.105 197 L CA 1.244 56.107 54.840 0.038 0.000 0.775 197 L CB -0.344 41.748 42.059 0.055 0.000 0.913 197 L HN 0.293 nan 8.230 nan 0.000 0.440 198 S N -1.210 114.501 115.700 0.018 0.000 2.517 198 S HA 0.065 4.534 4.470 -0.001 0.000 0.214 198 S C 0.573 175.180 174.600 0.011 0.000 0.991 198 S CA -0.065 58.141 58.200 0.011 0.000 0.906 198 S CB -0.036 63.170 63.200 0.011 0.000 0.789 198 S HN 0.292 nan 8.310 nan 0.000 0.513 199 N N 1.055 119.764 118.700 0.016 0.000 2.483 199 N HA 0.294 5.033 4.740 -0.001 0.000 0.267 199 N C 0.327 175.847 175.510 0.017 0.000 0.998 199 N CA -0.396 52.665 53.050 0.017 0.000 0.918 199 N CB 1.029 39.531 38.487 0.024 0.000 1.215 199 N HN -0.021 nan 8.380 nan 0.000 0.500 200 I N 2.936 123.514 120.570 0.013 0.000 2.179 200 I HA -0.176 3.994 4.170 -0.001 0.000 0.242 200 I C 1.153 177.284 176.117 0.024 0.000 1.088 200 I CA 1.732 63.039 61.300 0.013 0.000 1.357 200 I CB 0.017 38.023 38.000 0.010 0.000 1.051 200 I HN 0.525 nan 8.210 nan 0.000 0.409 201 D N 0.033 120.450 120.400 0.028 0.000 2.218 201 D HA -0.236 4.403 4.640 -0.001 0.000 0.204 201 D C 2.023 178.356 176.300 0.056 0.000 0.976 201 D CA 1.334 55.358 54.000 0.039 0.000 0.853 201 D CB -0.121 40.701 40.800 0.036 0.000 0.939 201 D HN 0.563 nan 8.370 nan 0.000 0.481 202 E N 0.713 120.942 120.200 0.049 0.000 2.046 202 E HA -0.081 4.269 4.350 -0.001 0.000 0.190 202 E C 2.192 178.812 176.600 0.034 0.000 0.982 202 E CA 0.373 56.809 56.400 0.061 0.000 0.800 202 E CB -0.198 29.534 29.700 0.054 0.000 0.756 202 E HN 0.249 nan 8.360 nan 0.000 0.449 203 L N 0.383 121.609 121.223 0.005 0.000 2.072 203 L HA -0.136 4.203 4.340 -0.001 0.000 0.205 203 L C 1.876 178.715 176.870 -0.051 0.000 1.079 203 L CA 1.379 56.190 54.840 -0.047 0.000 0.752 203 L CB -0.393 41.632 42.059 -0.057 0.000 0.906 203 L HN 0.135 nan 8.230 nan 0.000 0.436 204 N N 0.815 119.527 118.700 0.019 0.000 2.094 204 N HA -0.217 4.523 4.740 -0.001 0.000 0.191 204 N C 1.821 177.408 175.510 0.127 0.000 1.023 204 N CA 1.739 54.857 53.050 0.114 0.000 0.857 204 N CB -0.460 38.119 38.487 0.154 0.000 1.013 204 N HN 0.567 nan 8.380 nan 0.000 0.426 205 A N 0.653 123.517 122.820 0.074 0.000 2.019 205 A HA -0.057 4.263 4.320 -0.001 0.000 0.219 205 A C 1.920 179.370 177.584 -0.222 0.000 1.164 205 A CA 1.042 53.126 52.037 0.078 0.000 0.644 205 A CB -0.233 18.887 19.000 0.201 0.000 0.805 205 A HN 0.263 nan 8.150 nan 0.000 0.449 206 R N -0.785 119.514 120.500 -0.334 0.000 2.356 206 R HA 0.230 4.570 4.340 -0.001 0.000 0.234 206 R C 0.541 176.692 176.300 -0.247 0.000 0.929 206 R CA -0.081 55.701 56.100 -0.529 0.000 1.084 206 R CB 0.146 30.246 30.300 -0.334 0.000 1.105 206 R HN 0.412 nan 8.270 nan 0.000 0.515 207 I N -1.680 118.749 120.570 -0.236 0.000 3.345 207 I HA -0.009 4.161 4.170 -0.001 0.000 0.258 207 I C 1.286 177.239 176.117 -0.273 0.000 1.134 207 I CA 0.836 61.950 61.300 -0.310 0.000 1.457 207 I CB -0.806 36.846 38.000 -0.580 0.000 1.425 207 I HN 0.031 nan 8.210 nan 0.000 0.461 208 Y N 1.493 121.759 120.300 -0.056 0.000 2.420 208 Y HA 0.056 4.605 4.550 -0.001 0.000 0.292 208 Y C 2.113 178.071 175.900 0.096 0.000 1.119 208 Y CA 1.113 59.203 58.100 -0.017 0.000 1.229 208 Y CB -0.376 38.026 38.460 -0.097 0.000 1.026 208 Y HN 0.282 nan 8.280 nan 0.000 0.554 209 N N -1.378 117.465 118.700 0.239 0.000 2.510 209 N HA 0.163 4.903 4.740 -0.001 0.000 0.186 209 N C -0.759 175.001 175.510 0.416 0.000 1.051 209 N CA 0.302 53.546 53.050 0.322 0.000 0.877 209 N CB 0.651 39.373 38.487 0.391 0.000 1.183 209 N HN 0.180 nan 8.380 nan 0.000 0.443 210 F N -1.621 118.417 119.950 0.148 0.000 2.744 210 F HA 0.527 5.055 4.527 0.001 0.000 0.311 210 F C -3.216 172.687 175.800 0.172 0.000 1.144 210 F CA -2.314 55.769 58.000 0.138 0.000 0.938 210 F CB 0.682 39.739 39.000 0.094 0.000 1.292 210 F HN -0.258 nan 8.300 nan 0.000 0.444 211 P HA 0.175 nan 4.420 nan 0.000 0.272 211 P C -1.495 175.997 177.300 0.320 0.000 1.223 211 P CA 0.100 63.407 63.100 0.344 0.000 0.784 211 P CB 1.385 33.255 31.700 0.282 0.000 0.923 212 Q N 0.020 119.977 119.800 0.261 0.000 2.297 212 Q HA 0.425 4.765 4.340 -0.001 0.000 0.269 212 Q C 0.060 176.045 176.000 -0.024 0.000 1.051 212 Q CA -0.874 54.980 55.803 0.084 0.000 0.869 212 Q CB 1.706 30.488 28.738 0.072 0.000 1.346 212 Q HN 0.422 nan 8.270 nan 0.000 0.457 213 S N 0.146 115.603 115.700 -0.405 0.000 2.592 213 S HA 0.114 4.583 4.470 -0.001 0.000 0.271 213 S C 0.747 175.301 174.600 -0.076 0.000 1.326 213 S CA -0.297 57.692 58.200 -0.352 0.000 1.024 213 S CB 0.458 63.267 63.200 -0.652 0.000 0.921 213 S HN 0.614 nan 8.310 nan 0.000 0.527 214 I N 3.917 124.497 120.570 0.015 0.000 2.928 214 I HA 0.191 4.361 4.170 -0.001 0.000 0.266 214 I C 0.300 176.461 176.117 0.073 0.000 1.234 214 I CA 0.511 61.859 61.300 0.080 0.000 1.483 214 I CB -0.061 38.020 38.000 0.135 0.000 1.097 214 I HN 0.603 nan 8.210 nan 0.000 0.455 215 L N 1.681 122.935 121.223 0.051 0.000 2.456 215 L HA 0.114 4.454 4.340 -0.001 0.000 0.272 215 L C 0.090 176.969 176.870 0.014 0.000 1.189 215 L CA 0.437 55.308 54.840 0.053 0.000 0.846 215 L CB 0.019 42.107 42.059 0.047 0.000 1.111 215 L HN 0.021 nan 8.230 nan 0.000 0.475 216 K N 1.123 121.541 120.400 0.030 0.000 2.318 216 K HA 0.347 4.667 4.320 -0.001 0.000 0.249 216 K C -0.966 175.653 176.600 0.032 0.000 0.942 216 K CA -1.010 55.294 56.287 0.028 0.000 0.808 216 K CB 1.756 34.280 32.500 0.040 0.000 1.189 216 K HN 0.571 nan 8.250 nan 0.000 0.428 217 D N 0.053 120.479 120.400 0.044 0.000 2.414 217 D HA -0.003 4.636 4.640 -0.001 0.000 0.259 217 D C 0.142 176.475 176.300 0.054 0.000 1.269 217 D CA -0.238 53.800 54.000 0.064 0.000 1.028 217 D CB 0.415 41.269 40.800 0.090 0.000 1.093 217 D HN 0.336 nan 8.370 nan 0.000 0.545 218 D N -1.730 118.704 120.400 0.057 0.000 2.378 218 D HA -0.035 4.605 4.640 -0.001 0.000 0.227 218 D C 0.320 176.641 176.300 0.036 0.000 1.012 218 D CA 0.511 54.536 54.000 0.043 0.000 0.905 218 D CB -0.487 40.338 40.800 0.043 0.000 0.895 218 D HN 0.428 nan 8.370 nan 0.000 0.532 219 N N 0.217 118.941 118.700 0.040 0.000 2.270 219 N HA -0.009 4.730 4.740 -0.001 0.000 0.198 219 N C -0.241 175.288 175.510 0.032 0.000 1.117 219 N CA -0.059 53.011 53.050 0.034 0.000 0.845 219 N CB 0.664 39.173 38.487 0.037 0.000 0.980 219 N HN -0.176 nan 8.380 nan 0.000 0.486 220 D N 0.392 120.812 120.400 0.034 0.000 3.090 220 D HA -0.172 4.468 4.640 -0.001 0.000 0.215 220 D C -0.361 175.960 176.300 0.034 0.000 1.140 220 D CA 1.045 55.064 54.000 0.031 0.000 0.937 220 D CB -0.766 40.049 40.800 0.025 0.000 1.108 220 D HN 0.220 nan 8.370 nan 0.000 0.420 221 K N 0.736 121.160 120.400 0.040 0.000 2.201 221 K HA 0.314 4.634 4.320 -0.001 0.000 0.278 221 K C 0.075 176.700 176.600 0.042 0.000 1.027 221 K CA -0.544 55.768 56.287 0.043 0.000 0.909 221 K CB 0.746 33.276 32.500 0.050 0.000 1.062 221 K HN -0.040 nan 8.250 nan 0.000 0.465 222 K N 2.927 123.350 120.400 0.038 0.000 2.524 222 K HA -0.025 4.295 4.320 -0.001 0.000 0.279 222 K C -0.136 176.475 176.600 0.017 0.000 0.993 222 K CA 0.348 56.651 56.287 0.027 0.000 1.030 222 K CB 0.299 32.818 32.500 0.032 0.000 0.891 222 K HN 0.511 nan 8.250 nan 0.000 0.488 223 I N 3.560 124.113 120.570 -0.028 0.000 2.452 223 I HA -0.068 4.101 4.170 -0.001 0.000 0.287 223 I C 0.744 176.817 176.117 -0.074 0.000 1.079 223 I CA -0.059 61.217 61.300 -0.040 0.000 1.387 223 I CB 0.437 38.361 38.000 -0.127 0.000 1.404 223 I HN 0.528 nan 8.210 nan 0.000 0.522 224 N N 6.421 125.161 118.700 0.066 0.000 2.401 224 N HA 0.011 4.751 4.740 -0.001 0.000 0.255 224 N C 0.670 176.307 175.510 0.212 0.000 1.110 224 N CA 0.018 53.141 53.050 0.122 0.000 0.949 224 N CB 0.644 39.253 38.487 0.204 0.000 1.110 224 N HN 0.397 nan 8.380 nan 0.000 0.490 225 Y N 3.513 123.943 120.300 0.217 0.000 2.069 225 Y HA -0.315 4.235 4.550 -0.001 0.000 0.278 225 Y C 1.995 178.055 175.900 0.267 0.000 1.175 225 Y CA 1.903 60.128 58.100 0.209 0.000 1.134 225 Y CB -0.877 37.606 38.460 0.037 0.000 0.965 225 Y HN 0.673 nan 8.280 nan 0.000 0.498 226 Y N 1.165 121.651 120.300 0.309 0.000 2.145 226 Y HA -0.259 4.291 4.550 -0.001 0.000 0.286 226 Y C 2.074 178.115 175.900 0.234 0.000 1.145 226 Y CA 2.013 60.256 58.100 0.237 0.000 1.148 226 Y CB -0.521 38.078 38.460 0.232 0.000 0.981 226 Y HN 0.136 nan 8.280 nan 0.000 0.507 227 D N -0.431 120.107 120.400 0.229 0.000 2.117 227 D HA -0.200 4.440 4.640 -0.001 0.000 0.197 227 D C 1.982 178.321 176.300 0.064 0.000 0.987 227 D CA 1.378 55.440 54.000 0.104 0.000 0.829 227 D CB -0.877 40.041 40.800 0.197 0.000 0.961 227 D HN 0.396 nan 8.370 nan 0.000 0.460 228 F N 1.956 121.949 119.950 0.072 0.000 2.014 228 F HA -0.167 4.360 4.527 -0.000 0.000 0.295 228 F C 1.828 177.651 175.800 0.039 0.000 1.145 228 F CA 1.161 59.212 58.000 0.086 0.000 1.178 228 F CB -0.372 38.745 39.000 0.194 0.000 0.972 228 F HN -0.066 nan 8.300 nan 0.000 0.476 229 L N -0.242 121.066 121.223 0.143 0.000 2.610 229 L HA 0.168 4.508 4.340 -0.001 0.000 0.232 229 L C 1.663 178.435 176.870 -0.163 0.000 1.149 229 L CA 1.458 56.276 54.840 -0.037 0.000 0.872 229 L CB -2.533 39.691 42.059 0.275 0.000 0.992 229 L HN 0.320 nan 8.230 nan 0.000 0.447 230 T N -4.462 109.946 114.554 -0.243 0.000 3.100 230 T HA 0.106 4.456 4.350 -0.001 0.000 0.253 230 T C 1.472 176.026 174.700 -0.244 0.000 1.118 230 T CA 0.571 62.501 62.100 -0.284 0.000 1.058 230 T CB -0.101 68.473 68.868 -0.490 0.000 0.953 230 T HN 0.559 nan 8.240 nan 0.000 0.515 231 Q N 0.286 119.922 119.800 -0.272 0.000 2.245 231 Q HA 0.217 4.556 4.340 -0.001 0.000 0.250 231 Q C 0.685 176.495 176.000 -0.317 0.000 0.830 231 Q CA -0.102 55.556 55.803 -0.241 0.000 0.950 231 Q CB 0.882 29.512 28.738 -0.180 0.000 1.124 231 Q HN 0.393 nan 8.270 nan 0.000 0.502 232 T N 0.975 115.223 114.554 -0.509 0.000 2.932 232 T HA 0.042 4.392 4.350 -0.001 0.000 0.312 232 T C 0.652 175.141 174.700 -0.351 0.000 1.071 232 T CA 0.310 62.048 62.100 -0.603 0.000 1.128 232 T CB 0.300 68.570 68.868 -0.997 0.000 0.984 232 T HN 0.175 nan 8.240 nan 0.000 0.549 233 N N 3.027 121.567 118.700 -0.268 0.000 2.197 233 N HA 0.029 4.768 4.740 -0.001 0.000 0.228 233 N C -0.152 175.255 175.510 -0.171 0.000 1.212 233 N CA -0.274 52.664 53.050 -0.185 0.000 0.883 233 N CB 0.136 38.547 38.487 -0.127 0.000 1.107 233 N HN 0.527 nan 8.380 nan 0.000 0.519 234 N N 2.291 120.862 118.700 -0.215 0.000 2.400 234 N HA -0.049 4.691 4.740 -0.001 0.000 0.278 234 N C 1.108 176.459 175.510 -0.265 0.000 1.247 234 N CA 0.247 53.177 53.050 -0.201 0.000 0.970 234 N CB 0.850 39.224 38.487 -0.189 0.000 1.312 234 N HN -0.045 nan 8.380 nan 0.000 0.488 235 K N 2.782 123.076 120.400 -0.178 0.000 2.218 235 K HA -0.147 4.173 4.320 -0.001 0.000 0.205 235 K C 0.640 177.116 176.600 -0.207 0.000 1.046 235 K CA 1.548 57.737 56.287 -0.162 0.000 0.933 235 K CB 0.237 32.680 32.500 -0.095 0.000 0.728 235 K HN 0.499 nan 8.250 nan 0.000 0.454 236 D N -0.656 119.582 120.400 -0.271 0.000 2.194 236 D HA -0.125 4.515 4.640 -0.001 0.000 0.204 236 D C 1.915 177.820 176.300 -0.657 0.000 0.964 236 D CA 0.965 54.772 54.000 -0.321 0.000 0.846 236 D CB -0.438 40.248 40.800 -0.190 0.000 0.962 236 D HN 0.313 nan 8.370 nan 0.000 0.490 237 C N 0.705 119.372 119.300 -1.054 0.000 2.489 237 C HA -0.003 4.457 4.460 -0.001 0.000 0.279 237 C C 2.858 177.581 174.990 -0.445 0.000 1.266 237 C CA 0.173 58.498 59.018 -1.156 0.000 1.707 237 C CB -1.194 25.750 27.740 -1.326 0.000 2.059 237 C HN 0.236 nan 8.230 nan 0.000 0.481 238 L N 1.011 122.024 121.223 -0.350 0.000 1.990 238 L HA -0.190 4.150 4.340 -0.001 0.000 0.213 238 L C 2.396 179.182 176.870 -0.140 0.000 1.072 238 L CA 2.204 56.921 54.840 -0.206 0.000 0.755 238 L CB -1.002 40.941 42.059 -0.195 0.000 0.889 238 L HN 0.322 nan 8.230 nan 0.000 0.432 239 D N 0.059 120.375 120.400 -0.141 0.000 2.182 239 D HA -0.173 4.467 4.640 -0.001 0.000 0.201 239 D C 2.141 178.427 176.300 -0.023 0.000 0.986 239 D CA 1.538 55.496 54.000 -0.070 0.000 0.847 239 D CB -0.048 40.719 40.800 -0.055 0.000 0.942 239 D HN 0.382 nan 8.370 nan 0.000 0.467 240 A N 0.125 122.927 122.820 -0.031 0.000 2.016 240 A HA 0.012 4.332 4.320 -0.001 0.000 0.217 240 A C 2.246 179.872 177.584 0.070 0.000 1.162 240 A CA 0.281 52.346 52.037 0.047 0.000 0.662 240 A CB -0.470 18.601 19.000 0.119 0.000 0.812 240 A HN 0.199 nan 8.150 nan 0.000 0.450 241 L N -0.443 120.814 121.223 0.056 0.000 2.017 241 L HA -0.160 4.180 4.340 -0.001 0.000 0.208 241 L C 2.436 179.428 176.870 0.204 0.000 1.073 241 L CA 1.299 56.215 54.840 0.127 0.000 0.745 241 L CB -0.313 41.795 42.059 0.082 0.000 0.894 241 L HN 0.418 nan 8.230 nan 0.000 0.432 242 L N -1.117 120.175 121.223 0.115 0.000 2.141 242 L HA -0.202 4.138 4.340 -0.001 0.000 0.209 242 L C 2.741 179.704 176.870 0.155 0.000 1.094 242 L CA 0.983 55.908 54.840 0.142 0.000 0.763 242 L CB -0.550 41.522 42.059 0.022 0.000 0.908 242 L HN 0.218 nan 8.230 nan 0.000 0.437 243 R N -0.098 120.462 120.500 0.101 0.000 2.081 243 R HA -0.112 4.227 4.340 -0.001 0.000 0.235 243 R C 2.109 178.456 176.300 0.078 0.000 1.131 243 R CA 1.203 57.350 56.100 0.079 0.000 0.960 243 R CB -0.052 30.284 30.300 0.059 0.000 0.856 243 R HN 0.272 nan 8.270 nan 0.000 0.436 244 I N -0.959 119.662 120.570 0.086 0.000 2.731 244 I HA -0.141 4.029 4.170 -0.001 0.000 0.260 244 I C 2.026 178.157 176.117 0.023 0.000 1.138 244 I CA 0.523 61.845 61.300 0.037 0.000 1.461 244 I CB -1.098 36.913 38.000 0.018 0.000 1.128 244 I HN 0.102 nan 8.210 nan 0.000 0.438 245 Y N 3.684 123.956 120.300 -0.046 0.000 2.062 245 Y HA -0.237 4.312 4.550 -0.001 0.000 0.276 245 Y C -0.562 175.235 175.900 -0.170 0.000 1.189 245 Y CA 2.528 60.523 58.100 -0.174 0.000 1.130 245 Y CB -1.811 36.386 38.460 -0.438 0.000 0.959 245 Y HN 0.121 nan 8.280 nan 0.000 0.499 246 P HA -0.172 nan 4.420 nan 0.000 0.218 246 P C 0.769 177.979 177.300 -0.150 0.000 1.146 246 P CA 2.124 65.181 63.100 -0.072 0.000 0.813 246 P CB -0.122 31.605 31.700 0.045 0.000 0.778 247 R N -1.058 119.364 120.500 -0.130 0.000 2.310 247 R HA 0.170 4.510 4.340 -0.001 0.000 0.202 247 R C 0.633 176.833 176.300 -0.166 0.000 0.933 247 R CA -0.069 55.961 56.100 -0.117 0.000 1.054 247 R CB -0.330 29.925 30.300 -0.075 0.000 0.985 247 R HN 0.270 nan 8.270 nan 0.000 0.489 248 I N 1.709 122.120 120.570 -0.264 0.000 2.471 248 I HA 0.006 4.175 4.170 -0.001 0.000 0.286 248 I C -0.138 175.827 176.117 -0.252 0.000 1.079 248 I CA 0.068 61.199 61.300 -0.282 0.000 1.398 248 I CB 0.614 38.373 38.000 -0.402 0.000 1.403 248 I HN -0.106 nan 8.210 nan 0.000 0.530 249 D N 7.412 127.701 120.400 -0.186 0.000 2.346 249 D HA 0.223 4.863 4.640 -0.001 0.000 0.255 249 D C 0.520 176.741 176.300 -0.131 0.000 1.276 249 D CA -0.473 53.443 54.000 -0.140 0.000 0.941 249 D CB 1.019 41.760 40.800 -0.099 0.000 1.199 249 D HN 0.296 nan 8.370 nan 0.000 0.537 250 M N 1.951 121.469 119.600 -0.136 0.000 2.460 250 M HA -0.009 4.471 4.480 -0.001 0.000 0.263 250 M C 1.182 177.438 176.300 -0.073 0.000 1.071 250 M CA 0.642 55.837 55.300 -0.175 0.000 1.096 250 M CB -0.812 31.710 32.600 -0.129 0.000 1.408 250 M HN 0.353 nan 8.290 nan 0.000 0.463 251 N N 0.621 119.323 118.700 0.004 0.000 2.109 251 N HA -0.141 4.599 4.740 -0.001 0.000 0.188 251 N C 1.642 177.177 175.510 0.042 0.000 1.034 251 N CA 0.957 54.046 53.050 0.065 0.000 0.846 251 N CB 0.034 38.539 38.487 0.031 0.000 1.010 251 N HN -0.020 nan 8.380 nan 0.000 0.425 252 K N 1.246 121.642 120.400 -0.007 0.000 2.063 252 K HA -0.021 4.298 4.320 -0.001 0.000 0.208 252 K C 1.614 178.203 176.600 -0.019 0.000 1.048 252 K CA 1.227 57.508 56.287 -0.010 0.000 0.928 252 K CB -0.552 31.930 32.500 -0.029 0.000 0.713 252 K HN 0.264 nan 8.250 nan 0.000 0.442 253 I N -0.484 120.041 120.570 -0.076 0.000 2.163 253 I HA -0.272 3.897 4.170 -0.001 0.000 0.240 253 I C 1.981 178.051 176.117 -0.079 0.000 1.081 253 I CA 1.493 62.717 61.300 -0.126 0.000 1.353 253 I CB -0.373 37.486 38.000 -0.234 0.000 1.054 253 I HN 0.323 nan 8.210 nan 0.000 0.407 254 H N -0.702 118.406 119.070 0.062 0.000 2.422 254 H HA -0.180 4.376 4.556 -0.001 0.000 0.298 254 H C 2.528 177.976 175.328 0.200 0.000 1.098 254 H CA 1.639 57.815 56.048 0.213 0.000 1.315 254 H CB 0.039 29.925 29.762 0.206 0.000 1.382 254 H HN 0.213 nan 8.280 nan 0.000 0.523 255 S N -0.076 115.742 115.700 0.196 0.000 2.387 255 S HA -0.099 4.370 4.470 -0.001 0.000 0.226 255 S C 2.084 176.732 174.600 0.080 0.000 1.026 255 S CA 0.764 59.038 58.200 0.124 0.000 0.972 255 S CB -0.191 63.052 63.200 0.073 0.000 0.814 255 S HN 0.304 nan 8.310 nan 0.000 0.477 256 I N 1.425 122.019 120.570 0.040 0.000 2.127 256 I HA -0.207 3.962 4.170 -0.001 0.000 0.241 256 I C 2.144 178.267 176.117 0.011 0.000 1.075 256 I CA 1.492 62.788 61.300 -0.007 0.000 1.334 256 I CB -0.383 37.587 38.000 -0.050 0.000 1.040 256 I HN 0.336 nan 8.210 nan 0.000 0.405 257 I N 0.367 120.936 120.570 -0.001 0.000 2.208 257 I HA -0.325 3.845 4.170 -0.001 0.000 0.245 257 I C 2.039 178.166 176.117 0.016 0.000 1.097 257 I CA 1.383 62.655 61.300 -0.047 0.000 1.363 257 I CB -0.586 37.247 38.000 -0.278 0.000 1.051 257 I HN 0.268 nan 8.210 nan 0.000 0.413 258 D N 0.827 121.292 120.400 0.109 0.000 2.144 258 D HA -0.123 4.517 4.640 -0.001 0.000 0.200 258 D C 1.570 177.905 176.300 0.058 0.000 0.978 258 D CA 1.078 55.154 54.000 0.127 0.000 0.833 258 D CB -0.362 40.530 40.800 0.153 0.000 0.961 258 D HN 0.371 nan 8.370 nan 0.000 0.470 259 N N 0.388 119.118 118.700 0.050 0.000 2.383 259 N HA -0.026 4.713 4.740 -0.001 0.000 0.192 259 N C -0.143 175.382 175.510 0.025 0.000 1.141 259 N CA 0.233 53.299 53.050 0.028 0.000 0.851 259 N CB 0.379 38.886 38.487 0.033 0.000 0.976 259 N HN 0.026 nan 8.380 nan 0.000 0.465 260 T N 3.439 118.022 114.554 0.048 0.000 2.799 260 T HA 0.176 4.526 4.350 -0.001 0.000 0.296 260 T C -2.182 172.464 174.700 -0.091 0.000 0.947 260 T CA -0.890 61.236 62.100 0.044 0.000 1.141 260 T CB 1.168 70.106 68.868 0.116 0.000 0.891 260 T HN 0.074 nan 8.240 nan 0.000 0.533 261 P HA 0.257 nan 4.420 nan 0.000 0.271 261 P C 0.526 177.747 177.300 -0.130 0.000 1.233 261 P CA -0.340 62.549 63.100 -0.351 0.000 0.789 261 P CB 0.195 31.531 31.700 -0.607 0.000 0.951 262 F N -4.437 115.512 119.950 -0.001 0.000 2.597 262 F HA -0.292 4.235 4.527 0.000 0.000 0.617 262 F C 1.039 176.810 175.800 -0.048 0.000 0.497 262 F CA 1.081 59.119 58.000 0.063 0.000 0.788 262 F CB -1.924 37.222 39.000 0.242 0.000 1.646 262 F HN 0.293 nan 8.300 nan 0.000 0.258 263 M N 2.364 121.892 119.600 -0.120 0.000 2.249 263 M HA 0.258 4.738 4.480 -0.001 0.000 0.340 263 M C 0.780 176.967 176.300 -0.189 0.000 1.166 263 M CA 0.590 55.596 55.300 -0.490 0.000 1.115 263 M CB 0.719 32.934 32.600 -0.642 0.000 1.606 263 M HN 0.348 nan 8.290 nan 0.000 0.448 264 S N 3.544 119.151 115.700 -0.155 0.000 2.580 264 S HA 0.159 4.628 4.470 -0.001 0.000 0.274 264 S C 0.718 175.324 174.600 0.010 0.000 1.329 264 S CA -0.701 57.480 58.200 -0.032 0.000 1.036 264 S CB 1.126 64.326 63.200 0.000 0.000 0.919 264 S HN 0.798 nan 8.310 nan 0.000 0.515 265 E N 0.957 121.170 120.200 0.023 0.000 2.153 265 E HA -0.117 4.233 4.350 -0.001 0.000 0.194 265 E C 1.668 178.306 176.600 0.064 0.000 0.988 265 E CA 0.756 57.181 56.400 0.041 0.000 0.811 265 E CB -0.415 29.302 29.700 0.030 0.000 0.746 265 E HN 0.766 nan 8.360 nan 0.000 0.466 266 I N 0.621 121.227 120.570 0.059 0.000 2.226 266 I HA -0.250 3.920 4.170 -0.001 0.000 0.245 266 I C 2.251 178.423 176.117 0.092 0.000 1.100 266 I CA 1.662 63.000 61.300 0.063 0.000 1.374 266 I CB -0.471 37.553 38.000 0.040 0.000 1.057 266 I HN 0.063 nan 8.210 nan 0.000 0.413 267 H N 0.407 119.482 119.070 0.009 0.000 2.387 267 H HA -0.112 4.443 4.556 -0.001 0.000 0.299 267 H C 2.237 177.611 175.328 0.078 0.000 1.090 267 H CA 1.948 58.015 56.048 0.031 0.000 1.332 267 H CB 0.086 29.811 29.762 -0.061 0.000 1.386 267 H HN 0.259 nan 8.280 nan 0.000 0.516 268 K N 0.106 120.584 120.400 0.130 0.000 2.057 268 K HA -0.161 4.159 4.320 -0.001 0.000 0.207 268 K C 2.108 178.756 176.600 0.080 0.000 1.049 268 K CA 1.796 58.113 56.287 0.050 0.000 0.931 268 K CB 0.039 32.584 32.500 0.076 0.000 0.714 268 K HN 0.464 nan 8.250 nan 0.000 0.440 269 E N -0.157 120.137 120.200 0.156 0.000 2.072 269 E HA -0.182 4.167 4.350 -0.001 0.000 0.191 269 E C 1.756 178.421 176.600 0.108 0.000 0.985 269 E CA 0.927 57.435 56.400 0.180 0.000 0.801 269 E CB -0.133 29.632 29.700 0.108 0.000 0.750 269 E HN 0.218 nan 8.360 nan 0.000 0.452 270 F N 1.483 121.372 119.950 -0.101 0.000 2.095 270 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 270 F C 1.831 177.518 175.800 -0.188 0.000 1.104 270 F CA 1.419 59.303 58.000 -0.195 0.000 1.232 270 F CB -0.114 38.678 39.000 -0.347 0.000 0.987 270 F HN -0.069 nan 8.300 nan 0.000 0.475 271 L N -0.789 120.320 121.223 -0.190 0.000 2.141 271 L HA -0.212 4.127 4.340 -0.001 0.000 0.209 271 L C 2.607 179.366 176.870 -0.185 0.000 1.094 271 L CA 0.885 55.583 54.840 -0.238 0.000 0.763 271 L CB -1.010 40.994 42.059 -0.093 0.000 0.908 271 L HN 0.249 nan 8.230 nan 0.000 0.437 272 H N -0.418 118.640 119.070 -0.020 0.000 2.326 272 H HA -0.105 4.450 4.556 -0.000 0.000 0.301 272 H C 2.306 177.655 175.328 0.035 0.000 1.081 272 H CA 1.989 58.102 56.048 0.108 0.000 1.334 272 H CB -0.222 29.552 29.762 0.020 0.000 1.385 272 H HN 0.283 nan 8.280 nan 0.000 0.504 273 T N 1.508 116.073 114.554 0.018 0.000 2.770 273 T HA -0.098 4.251 4.350 -0.001 0.000 0.263 273 T C 2.262 176.867 174.700 -0.157 0.000 1.039 273 T CA 0.916 62.975 62.100 -0.068 0.000 1.142 273 T CB -0.048 68.751 68.868 -0.116 0.000 0.868 273 T HN 0.103 nan 8.240 nan 0.000 0.435 274 M N 0.893 120.288 119.600 -0.342 0.000 2.108 274 M HA 0.044 4.523 4.480 -0.001 0.000 0.261 274 M C 2.316 178.497 176.300 -0.199 0.000 1.066 274 M CA 1.323 56.385 55.300 -0.398 0.000 1.107 274 M CB -1.504 30.622 32.600 -0.790 0.000 1.356 274 M HN 0.221 nan 8.290 nan 0.000 0.406 275 L N -0.103 121.031 121.223 -0.149 0.000 2.046 275 L HA -0.243 4.096 4.340 -0.001 0.000 0.208 275 L C 2.166 178.978 176.870 -0.097 0.000 1.077 275 L CA 1.131 55.899 54.840 -0.120 0.000 0.747 275 L CB -0.650 41.319 42.059 -0.150 0.000 0.896 275 L HN 0.244 nan 8.230 nan 0.000 0.432 276 D N -0.264 120.120 120.400 -0.026 0.000 2.092 276 D HA -0.193 4.447 4.640 -0.001 0.000 0.193 276 D C 2.174 178.448 176.300 -0.044 0.000 0.994 276 D CA 1.161 55.162 54.000 0.002 0.000 0.828 276 D CB -0.141 40.703 40.800 0.072 0.000 0.963 276 D HN 0.272 nan 8.370 nan 0.000 0.450 277 E N 0.689 120.844 120.200 -0.075 0.000 2.058 277 E HA -0.166 4.183 4.350 -0.001 0.000 0.194 277 E C 2.264 178.794 176.600 -0.117 0.000 0.997 277 E CA 0.746 57.086 56.400 -0.099 0.000 0.801 277 E CB -0.243 29.376 29.700 -0.136 0.000 0.746 277 E HN 0.370 nan 8.360 nan 0.000 0.450 278 R N 0.752 121.177 120.500 -0.124 0.000 2.081 278 R HA -0.145 4.195 4.340 -0.001 0.000 0.235 278 R C 2.401 178.645 176.300 -0.095 0.000 1.131 278 R CA 1.529 57.553 56.100 -0.128 0.000 0.960 278 R CB -0.275 29.947 30.300 -0.130 0.000 0.856 278 R HN -0.029 nan 8.270 nan 0.000 0.436 279 K N 1.129 121.479 120.400 -0.083 0.000 2.032 279 K HA -0.136 4.184 4.320 -0.001 0.000 0.209 279 K C 1.996 178.597 176.600 0.002 0.000 1.048 279 K CA 2.354 58.610 56.287 -0.052 0.000 0.927 279 K CB -0.176 32.280 32.500 -0.073 0.000 0.712 279 K HN 0.190 nan 8.250 nan 0.000 0.441 280 S N -0.445 115.253 115.700 -0.004 0.000 2.406 280 S HA 0.032 4.502 4.470 -0.001 0.000 0.224 280 S C 1.894 176.515 174.600 0.036 0.000 1.030 280 S CA 0.595 58.812 58.200 0.028 0.000 0.958 280 S CB -0.169 63.044 63.200 0.022 0.000 0.811 280 S HN 0.249 nan 8.310 nan 0.000 0.489 281 K N 0.681 121.071 120.400 -0.017 0.000 2.217 281 K HA 0.264 4.584 4.320 -0.001 0.000 0.202 281 K C 1.543 178.185 176.600 0.069 0.000 1.051 281 K CA 1.100 57.364 56.287 -0.037 0.000 0.952 281 K CB -0.082 32.264 32.500 -0.258 0.000 0.736 281 K HN 0.454 nan 8.250 nan 0.000 0.453 282 I N -0.801 119.810 120.570 0.069 0.000 3.632 282 I HA -0.059 4.110 4.170 -0.001 0.000 0.246 282 I C 1.647 177.844 176.117 0.132 0.000 1.125 282 I CA -0.099 61.303 61.300 0.171 0.000 1.519 282 I CB -0.065 37.994 38.000 0.098 0.000 1.555 282 I HN -0.089 nan 8.210 nan 0.000 0.452 283 I N 1.701 122.320 120.570 0.081 0.000 2.099 283 I HA -0.299 3.871 4.170 -0.001 0.000 0.239 283 I C 2.165 178.381 176.117 0.164 0.000 1.066 283 I CA 1.972 63.343 61.300 0.119 0.000 1.324 283 I CB -1.296 36.768 38.000 0.106 0.000 1.037 283 I HN 0.295 nan 8.210 nan 0.000 0.401 284 D N 1.109 121.609 120.400 0.168 0.000 2.103 284 D HA -0.146 4.493 4.640 -0.001 0.000 0.190 284 D C 2.420 178.772 176.300 0.087 0.000 0.997 284 D CA 1.182 55.265 54.000 0.139 0.000 0.833 284 D CB -0.557 40.323 40.800 0.134 0.000 0.961 284 D HN 0.122 nan 8.370 nan 0.000 0.447 285 V N 1.390 121.370 119.914 0.109 0.000 2.282 285 V HA -0.284 3.835 4.120 -0.001 0.000 0.249 285 V C 2.499 178.620 176.094 0.044 0.000 1.057 285 V CA 2.081 64.442 62.300 0.102 0.000 1.032 285 V CB -0.847 31.100 31.823 0.207 0.000 0.645 285 V HN 0.233 nan 8.190 nan 0.000 0.447 286 A N -0.837 122.013 122.820 0.050 0.000 1.930 286 A HA -0.257 4.062 4.320 -0.001 0.000 0.217 286 A C 2.087 179.653 177.584 -0.029 0.000 1.175 286 A CA 2.054 54.089 52.037 -0.004 0.000 0.627 286 A CB -0.765 18.253 19.000 0.030 0.000 0.815 286 A HN 0.784 nan 8.150 nan 0.000 0.443 287 H N -0.614 118.383 119.070 -0.121 0.000 2.395 287 H HA -0.038 4.517 4.556 -0.001 0.000 0.299 287 H C 2.056 177.232 175.328 -0.253 0.000 1.070 287 H CA 2.111 58.015 56.048 -0.239 0.000 1.356 287 H CB -0.181 29.283 29.762 -0.497 0.000 1.401 287 H HN 0.334 nan 8.280 nan 0.000 0.524 288 T N 0.392 114.841 114.554 -0.174 0.000 2.746 288 T HA -0.157 4.192 4.350 -0.001 0.000 0.267 288 T C 2.001 176.595 174.700 -0.177 0.000 1.039 288 T CA 1.457 63.454 62.100 -0.172 0.000 1.142 288 T CB -0.202 68.630 68.868 -0.061 0.000 0.866 288 T HN 0.357 nan 8.240 nan 0.000 0.444 289 R N 0.867 121.283 120.500 -0.140 0.000 2.081 289 R HA -0.034 4.306 4.340 -0.001 0.000 0.235 289 R C 2.571 178.768 176.300 -0.173 0.000 1.131 289 R CA 1.405 57.426 56.100 -0.133 0.000 0.960 289 R CB -0.440 29.794 30.300 -0.111 0.000 0.856 289 R HN 0.355 nan 8.270 nan 0.000 0.436 290 A N 1.312 123.999 122.820 -0.222 0.000 1.883 290 A HA -0.165 4.155 4.320 -0.001 0.000 0.217 290 A C 2.179 179.614 177.584 -0.247 0.000 1.186 290 A CA 1.603 53.498 52.037 -0.236 0.000 0.624 290 A CB -0.592 18.250 19.000 -0.262 0.000 0.822 290 A HN 0.384 nan 8.150 nan 0.000 0.444 291 I N -0.397 119.970 120.570 -0.339 0.000 2.151 291 I HA -0.324 3.846 4.170 -0.001 0.000 0.243 291 I C 2.643 178.658 176.117 -0.171 0.000 1.080 291 I CA 2.013 63.156 61.300 -0.261 0.000 1.339 291 I CB -0.402 37.426 38.000 -0.287 0.000 1.039 291 I HN 0.623 nan 8.210 nan 0.000 0.409 292 E N 1.596 121.700 120.200 -0.160 0.000 2.038 292 E HA -0.247 4.103 4.350 -0.001 0.000 0.195 292 E C 2.349 178.884 176.600 -0.109 0.000 1.000 292 E CA 1.530 57.857 56.400 -0.122 0.000 0.803 292 E CB -0.165 29.471 29.700 -0.106 0.000 0.750 292 E HN 0.483 nan 8.360 nan 0.000 0.448 293 L N 0.560 121.718 121.223 -0.108 0.000 2.131 293 L HA -0.127 4.213 4.340 -0.001 0.000 0.210 293 L C 2.856 179.687 176.870 -0.065 0.000 1.092 293 L CA 1.094 55.882 54.840 -0.087 0.000 0.759 293 L CB -0.427 41.574 42.059 -0.097 0.000 0.903 293 L HN 0.184 nan 8.230 nan 0.000 0.435 294 S N 0.070 115.725 115.700 -0.076 0.000 2.387 294 S HA -0.029 4.441 4.470 -0.001 0.000 0.226 294 S C 1.957 176.565 174.600 0.013 0.000 1.026 294 S CA 0.712 58.893 58.200 -0.032 0.000 0.972 294 S CB -0.079 63.086 63.200 -0.058 0.000 0.814 294 S HN 0.306 nan 8.310 nan 0.000 0.477 295 L N 1.101 122.276 121.223 -0.081 0.000 2.201 295 L HA 0.032 4.371 4.340 -0.001 0.000 0.212 295 L C 1.116 177.778 176.870 -0.347 0.000 1.105 295 L CA 0.598 55.304 54.840 -0.224 0.000 0.775 295 L CB -0.423 41.512 42.059 -0.207 0.000 0.913 295 L HN 0.334 nan 8.230 nan 0.000 0.440 296 Q N 0.633 120.356 119.800 -0.129 0.000 2.239 296 Q HA 0.041 4.380 4.340 -0.001 0.000 0.286 296 Q C -0.491 175.570 176.000 0.101 0.000 1.102 296 Q CA 0.505 56.267 55.803 -0.069 0.000 0.936 296 Q CB 0.300 29.016 28.738 -0.037 0.000 1.127 296 Q HN 0.442 nan 8.270 nan 0.000 0.380 297 H N 0.000 119.051 119.070 -0.032 0.000 2.539 297 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 297 H CA 0.000 56.032 56.048 -0.028 0.000 1.023 297 H CB 0.000 29.748 29.762 -0.024 0.000 1.292 297 H HN 0.000 nan 8.280 nan 0.000 0.496