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 2j6u_1_A DATA FIRST_RESID 1 DATA SEQUENCE HHHMIVLFVD FDYFYAQVEE VLNPSLKGKP VVVCVFSGRF EDSGAVATAN DATA SEQUENCE YEARKFGVKA GIPIVEAKKI LPNAVYLPMR KEVYQQVSSR IMNLLREYSE DATA SEQUENCE KIEIASIDEA YLDISDKVRD YREAYNLGLE IKNKILEKEK ITVTVGISKN DATA SEQUENCE KVFAKIAADM AKPNGIKVID DEEVKRLIRE LDIADVPGIG NITAEKLKKL DATA SEQUENCE GINKLVDTLS IEFDKLKGMI GEAKAKYLIS LARDEYNEPI RTRVRKSIGR DATA SEQUENCE IVTMKRNSRN LEEIKPYLFR AIEESYYKLD KRIPKAIHVV AVTEDLDIVS DATA SEQUENCE RGRTFPHGIS KETAYSESVK LLQKILEEDE RKIRRIGVRF SKFIE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.311 175.328 -0.029 0.000 0.993 1 H CA 0.000 56.055 56.048 0.011 0.000 1.023 1 H CB 0.000 29.794 29.762 0.053 0.000 1.292 2 H N 1.065 120.204 119.070 0.116 0.000 2.557 2 H HA 0.262 4.818 4.556 0.000 0.000 0.281 2 H C -0.159 175.262 175.328 0.156 0.000 0.990 2 H CA 1.286 57.321 56.048 -0.022 0.000 1.278 2 H CB 0.721 30.390 29.762 -0.156 0.000 1.451 2 H HN 0.682 nan 8.280 nan 0.000 0.516 3 H N -3.148 116.128 119.070 0.343 0.000 3.057 3 H HA 0.250 4.807 4.556 0.002 0.000 0.308 3 H C -0.964 174.481 175.328 0.194 0.000 1.276 3 H CA -0.972 55.193 56.048 0.195 0.000 1.325 3 H CB 0.055 29.901 29.762 0.141 0.000 1.963 3 H HN -0.125 nan 8.280 nan 0.000 0.524 4 M N 1.867 121.586 119.600 0.200 0.000 2.233 4 M HA 0.068 4.549 4.480 0.000 0.000 0.307 4 M C -0.334 175.991 176.300 0.041 0.000 1.026 4 M CA 0.727 56.076 55.300 0.082 0.000 1.109 4 M CB 0.191 32.864 32.600 0.122 0.000 1.463 4 M HN 0.465 nan 8.290 nan 0.000 0.436 5 I N 2.966 123.515 120.570 -0.035 0.000 2.493 5 I HA 0.301 4.471 4.170 0.000 0.000 0.279 5 I C -0.629 175.563 176.117 0.125 0.000 1.045 5 I CA -0.482 60.845 61.300 0.046 0.000 1.106 5 I CB 0.880 38.802 38.000 -0.130 0.000 1.216 5 I HN 0.307 nan 8.210 nan 0.000 0.459 6 V N 6.676 126.718 119.914 0.213 0.000 2.439 6 V HA 0.453 4.574 4.120 0.000 0.000 0.282 6 V C 0.028 176.268 176.094 0.243 0.000 1.039 6 V CA -0.679 61.759 62.300 0.230 0.000 0.913 6 V CB 2.588 34.577 31.823 0.276 0.000 0.983 6 V HN 0.537 nan 8.190 nan 0.000 0.460 7 L N 5.367 126.725 121.223 0.225 0.000 2.319 7 L HA 0.630 4.971 4.340 0.000 0.000 0.281 7 L C -1.236 175.757 176.870 0.205 0.000 1.005 7 L CA -0.469 54.481 54.840 0.184 0.000 0.828 7 L CB 1.204 43.331 42.059 0.113 0.000 1.227 7 L HN 0.670 nan 8.230 nan 0.000 0.415 8 F N 5.802 125.743 119.950 -0.014 0.000 2.458 8 F HA 0.671 5.199 4.527 0.001 0.000 0.336 8 F C -1.107 174.593 175.800 -0.167 0.000 1.114 8 F CA -0.582 57.310 58.000 -0.180 0.000 0.987 8 F CB 1.600 40.454 39.000 -0.243 0.000 1.130 8 F HN 0.088 nan 8.300 nan 0.000 0.458 9 V N 5.169 124.571 119.914 -0.853 0.000 2.487 9 V HA 0.376 4.496 4.120 0.000 0.000 0.298 9 V C -1.241 174.257 176.094 -0.993 0.000 1.028 9 V CA -0.664 61.238 62.300 -0.665 0.000 0.860 9 V CB 1.635 33.285 31.823 -0.288 0.000 0.991 9 V HN 0.677 nan 8.190 nan 0.000 0.427 10 D N 3.688 123.684 120.400 -0.674 0.000 2.620 10 D HA 0.425 5.065 4.640 0.000 0.000 0.252 10 D C -0.792 175.398 176.300 -0.183 0.000 1.207 10 D CA -0.478 53.167 54.000 -0.591 0.000 0.884 10 D CB 1.171 41.721 40.800 -0.416 0.000 1.262 10 D HN 0.158 nan 8.370 nan 0.000 0.552 11 F N 1.949 121.685 119.950 -0.355 0.000 2.543 11 F HA 0.165 4.692 4.527 0.001 0.000 0.375 11 F C 1.190 176.905 175.800 -0.142 0.000 1.075 11 F CA -0.794 57.032 58.000 -0.289 0.000 1.225 11 F CB -0.093 38.608 39.000 -0.497 0.000 1.099 11 F HN 0.134 nan 8.300 nan 0.000 0.561 12 D N 3.611 124.060 120.400 0.083 0.000 2.493 12 D HA -0.087 4.553 4.640 0.000 0.000 0.240 12 D C 0.633 176.881 176.300 -0.087 0.000 1.142 12 D CA 0.194 54.258 54.000 0.106 0.000 0.872 12 D CB -0.043 40.837 40.800 0.133 0.000 1.173 12 D HN 0.666 nan 8.370 nan 0.000 0.467 13 Y N 0.283 120.703 120.300 0.200 0.000 2.952 13 Y HA -0.359 4.191 4.550 0.000 0.000 0.219 13 Y C 0.847 176.831 175.900 0.140 0.000 1.085 13 Y CA -0.424 57.730 58.100 0.089 0.000 0.872 13 Y CB -2.239 36.237 38.460 0.027 0.000 1.114 13 Y HN 0.274 nan 8.280 nan 0.000 0.482 14 F N 1.504 121.399 119.950 -0.090 0.000 2.067 14 F HA -0.391 4.137 4.527 0.001 0.000 0.295 14 F C 2.213 178.001 175.800 -0.021 0.000 1.142 14 F CA 2.309 60.285 58.000 -0.039 0.000 1.230 14 F CB -1.054 38.003 39.000 0.095 0.000 0.941 14 F HN 0.394 nan 8.300 nan 0.000 0.518 15 Y N 0.084 120.068 120.300 -0.527 0.000 2.151 15 Y HA -0.187 4.364 4.550 0.001 0.000 0.284 15 Y C 2.625 178.156 175.900 -0.615 0.000 1.166 15 Y CA 0.979 58.444 58.100 -1.058 0.000 1.163 15 Y CB -1.832 36.088 38.460 -0.900 0.000 0.974 15 Y HN 0.200 nan 8.280 nan 0.000 0.511 16 A N -0.543 122.249 122.820 -0.046 0.000 1.929 16 A HA -0.190 4.130 4.320 0.000 0.000 0.216 16 A C 2.285 179.947 177.584 0.131 0.000 1.176 16 A CA 1.392 53.485 52.037 0.094 0.000 0.628 16 A CB -0.705 18.431 19.000 0.227 0.000 0.816 16 A HN 0.486 nan 8.150 nan 0.000 0.444 17 Q N -0.191 119.617 119.800 0.014 0.000 2.124 17 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 17 Q C 1.992 177.945 176.000 -0.079 0.000 0.977 17 Q CA 1.740 57.465 55.803 -0.130 0.000 0.850 17 Q CB -0.173 28.186 28.738 -0.632 0.000 0.901 17 Q HN 0.439 nan 8.270 nan 0.000 0.429 18 V N 1.409 121.217 119.914 -0.177 0.000 2.332 18 V HA -0.243 3.877 4.120 0.000 0.000 0.248 18 V C 2.189 178.280 176.094 -0.004 0.000 1.055 18 V CA 1.843 64.067 62.300 -0.126 0.000 1.038 18 V CB -0.494 31.186 31.823 -0.239 0.000 0.651 18 V HN 0.360 nan 8.190 nan 0.000 0.450 19 E N -0.055 120.160 120.200 0.025 0.000 2.153 19 E HA -0.218 4.132 4.350 0.000 0.000 0.194 19 E C 2.202 178.839 176.600 0.061 0.000 0.988 19 E CA 1.150 57.597 56.400 0.080 0.000 0.811 19 E CB -0.150 29.608 29.700 0.097 0.000 0.746 19 E HN 0.708 nan 8.360 nan 0.000 0.466 20 E N 0.300 120.540 120.200 0.067 0.000 2.047 20 E HA -0.111 4.239 4.350 0.000 0.000 0.191 20 E C 2.259 178.889 176.600 0.050 0.000 0.987 20 E CA 0.952 57.398 56.400 0.076 0.000 0.799 20 E CB 0.033 29.810 29.700 0.129 0.000 0.752 20 E HN 0.021 nan 8.360 nan 0.000 0.449 21 V N 1.249 121.182 119.914 0.032 0.000 2.392 21 V HA -0.239 3.882 4.120 0.000 0.000 0.249 21 V C 2.052 178.157 176.094 0.020 0.000 1.059 21 V CA 1.324 63.635 62.300 0.018 0.000 1.051 21 V CB -0.281 31.543 31.823 0.002 0.000 0.658 21 V HN 0.212 nan 8.190 nan 0.000 0.455 22 L N -0.111 121.126 121.223 0.024 0.000 2.552 22 L HA 0.146 4.486 4.340 0.000 0.000 0.227 22 L C 1.038 177.923 176.870 0.024 0.000 1.146 22 L CA 1.226 56.079 54.840 0.022 0.000 0.858 22 L CB -0.829 41.244 42.059 0.023 0.000 0.969 22 L HN 0.544 nan 8.230 nan 0.000 0.451 23 N N -0.672 118.046 118.700 0.030 0.000 2.884 23 N HA 0.086 4.827 4.740 0.000 0.000 0.211 23 N C -2.199 173.332 175.510 0.035 0.000 1.442 23 N CA -0.533 52.535 53.050 0.030 0.000 0.757 23 N CB 1.040 39.547 38.487 0.034 0.000 1.461 23 N HN -0.209 nan 8.380 nan 0.000 0.557 24 P HA -0.183 nan 4.420 nan 0.000 0.224 24 P C 1.256 178.577 177.300 0.034 0.000 1.142 24 P CA 0.943 64.064 63.100 0.034 0.000 0.778 24 P CB 0.324 32.040 31.700 0.027 0.000 0.764 25 S N -0.566 115.152 115.700 0.030 0.000 2.442 25 S HA -0.081 4.389 4.470 0.000 0.000 0.236 25 S C 1.874 176.493 174.600 0.032 0.000 1.007 25 S CA 0.549 58.766 58.200 0.028 0.000 0.965 25 S CB -0.931 62.284 63.200 0.025 0.000 0.773 25 S HN 0.095 nan 8.310 nan 0.000 0.504 26 L N 0.554 121.800 121.223 0.037 0.000 2.217 26 L HA 0.088 4.428 4.340 0.000 0.000 0.211 26 L C 1.046 177.942 176.870 0.042 0.000 1.107 26 L CA 0.552 55.416 54.840 0.039 0.000 0.783 26 L CB -0.403 41.684 42.059 0.046 0.000 0.919 26 L HN 0.152 nan 8.230 nan 0.000 0.442 27 K N 0.729 121.160 120.400 0.051 0.000 2.504 27 K HA 0.048 4.368 4.320 0.000 0.000 0.278 27 K C 1.095 177.719 176.600 0.041 0.000 1.025 27 K CA 0.770 57.091 56.287 0.057 0.000 1.093 27 K CB 0.098 32.632 32.500 0.058 0.000 0.873 27 K HN 0.330 nan 8.250 nan 0.000 0.483 28 G N 2.450 111.273 108.800 0.037 0.000 2.234 28 G HA2 -0.269 3.691 3.960 0.000 0.000 0.235 28 G HA3 -0.269 3.691 3.960 0.000 0.000 0.235 28 G C -0.076 174.839 174.900 0.026 0.000 0.997 28 G CA -0.087 45.031 45.100 0.029 0.000 0.623 28 G HN 0.520 nan 8.290 nan 0.000 0.514 29 K N 1.606 122.018 120.400 0.021 0.000 2.123 29 K HA 0.526 4.846 4.320 0.000 0.000 0.248 29 K C -2.551 174.046 176.600 -0.005 0.000 0.969 29 K CA -1.912 54.383 56.287 0.013 0.000 0.882 29 K CB 2.021 34.528 32.500 0.012 0.000 1.080 29 K HN 0.028 nan 8.250 nan 0.000 0.441 30 P HA 0.072 nan 4.420 nan 0.000 0.282 30 P C -0.792 176.445 177.300 -0.105 0.000 1.274 30 P CA -0.205 62.868 63.100 -0.044 0.000 0.770 30 P CB 0.715 32.402 31.700 -0.022 0.000 0.867 31 V N 5.202 125.047 119.914 -0.114 0.000 2.417 31 V HA 0.313 4.433 4.120 0.000 0.000 0.291 31 V C 0.296 176.284 176.094 -0.177 0.000 1.024 31 V CA -0.677 61.546 62.300 -0.127 0.000 0.861 31 V CB 2.162 33.964 31.823 -0.034 0.000 0.985 31 V HN 0.269 nan 8.190 nan 0.000 0.436 32 V N 5.429 125.177 119.914 -0.277 0.000 2.407 32 V HA 0.396 4.517 4.120 0.000 0.000 0.291 32 V C -0.174 175.851 176.094 -0.115 0.000 1.018 32 V CA -0.673 61.467 62.300 -0.266 0.000 0.842 32 V CB 1.876 33.366 31.823 -0.555 0.000 0.996 32 V HN 0.606 nan 8.190 nan 0.000 0.426 33 V N 4.124 124.019 119.914 -0.031 0.000 2.432 33 V HA 0.325 4.446 4.120 0.000 0.000 0.271 33 V C 0.206 176.312 176.094 0.021 0.000 1.046 33 V CA -0.181 62.151 62.300 0.053 0.000 0.945 33 V CB 1.013 32.901 31.823 0.107 0.000 0.992 33 V HN 0.996 nan 8.190 nan 0.000 0.471 34 C N 4.416 123.714 119.300 -0.002 0.000 2.454 34 C HA 0.688 5.148 4.460 0.000 0.000 0.336 34 C C 0.272 175.115 174.990 -0.244 0.000 1.189 34 C CA -0.777 58.102 59.018 -0.232 0.000 1.877 34 C CB 1.600 28.963 27.740 -0.628 0.000 2.348 34 C HN 0.608 nan 8.230 nan 0.000 0.508 35 V N 2.487 122.218 119.914 -0.305 0.000 2.266 35 V HA 0.258 4.378 4.120 0.000 0.000 0.271 35 V C -0.645 175.312 176.094 -0.229 0.000 1.032 35 V CA -0.113 62.100 62.300 -0.146 0.000 0.806 35 V CB -0.509 31.288 31.823 -0.043 0.000 1.052 35 V HN 0.708 nan 8.190 nan 0.000 0.449 36 F N 2.772 122.727 119.950 0.010 0.000 2.494 36 F HA 0.141 4.668 4.527 0.001 0.000 0.369 36 F C 1.808 177.578 175.800 -0.050 0.000 1.098 36 F CA 0.153 58.133 58.000 -0.034 0.000 1.154 36 F CB 1.158 40.145 39.000 -0.022 0.000 1.103 36 F HN 0.566 nan 8.300 nan 0.000 0.549 37 S N 1.726 117.446 115.700 0.034 0.000 2.607 37 S HA 0.149 4.619 4.470 0.000 0.000 0.224 37 S C 1.789 176.385 174.600 -0.007 0.000 0.969 37 S CA 0.200 58.393 58.200 -0.011 0.000 0.927 37 S CB -0.411 62.740 63.200 -0.082 0.000 0.772 37 S HN 1.157 nan 8.310 nan 0.000 0.533 38 G N 1.932 110.738 108.800 0.011 0.000 2.166 38 G HA2 -0.340 3.621 3.960 0.000 0.000 0.260 38 G HA3 -0.340 3.621 3.960 0.000 0.000 0.260 38 G C 1.018 175.907 174.900 -0.019 0.000 0.986 38 G CA 0.598 45.703 45.100 0.008 0.000 0.683 38 G HN 0.546 nan 8.290 nan 0.000 0.527 39 R N -0.960 119.471 120.500 -0.114 0.000 2.115 39 R HA 0.296 4.636 4.340 0.000 0.000 0.226 39 R C 0.940 177.298 176.300 0.096 0.000 1.100 39 R CA 1.644 57.718 56.100 -0.044 0.000 0.980 39 R CB -0.068 30.184 30.300 -0.081 0.000 0.875 39 R HN 0.973 nan 8.270 nan 0.000 0.445 40 F N -4.034 115.949 119.950 0.055 0.000 2.799 40 F HA 0.251 4.779 4.527 0.000 0.000 0.316 40 F C 0.575 176.410 175.800 0.058 0.000 1.155 40 F CA -1.314 56.712 58.000 0.043 0.000 0.916 40 F CB 0.609 39.627 39.000 0.030 0.000 1.294 40 F HN -0.323 nan 8.300 nan 0.000 0.447 41 E N 0.363 120.750 120.200 0.311 0.000 2.689 41 E HA -0.312 4.038 4.350 0.000 0.000 0.247 41 E C 0.051 176.743 176.600 0.153 0.000 1.031 41 E CA 2.861 59.380 56.400 0.199 0.000 1.400 41 E CB -0.261 29.574 29.700 0.225 0.000 1.296 41 E HN 0.777 nan 8.360 nan 0.000 0.475 42 D N -0.682 119.838 120.400 0.199 0.000 2.837 42 D HA 0.073 4.713 4.640 0.000 0.000 0.340 42 D C -0.554 175.724 176.300 -0.037 0.000 1.451 42 D CA 0.173 54.297 54.000 0.207 0.000 0.798 42 D CB 0.341 41.260 40.800 0.198 0.000 1.169 42 D HN 0.077 nan 8.370 nan 0.000 0.449 43 S N -0.232 115.143 115.700 -0.542 0.000 2.573 43 S HA 0.607 5.077 4.470 0.000 0.000 0.277 43 S C 0.864 175.267 174.600 -0.329 0.000 1.346 43 S CA 0.437 58.097 58.200 -0.901 0.000 1.034 43 S CB 1.889 64.194 63.200 -1.491 0.000 0.879 43 S HN 0.405 nan 8.310 nan 0.000 0.528 44 G N 0.453 109.110 108.800 -0.238 0.000 2.316 44 G HA2 0.535 4.495 3.960 0.000 0.000 0.349 44 G HA3 0.535 4.495 3.960 0.000 0.000 0.349 44 G C -0.776 174.040 174.900 -0.139 0.000 1.274 44 G CA -0.188 44.807 45.100 -0.175 0.000 1.018 44 G HN 1.819 nan 8.290 nan 0.000 0.486 45 A N -1.709 121.021 122.820 -0.149 0.000 2.564 45 A HA 0.901 5.221 4.320 0.000 0.000 0.288 45 A C -0.657 176.856 177.584 -0.118 0.000 1.164 45 A CA -0.081 51.895 52.037 -0.102 0.000 0.712 45 A CB 1.595 20.558 19.000 -0.061 0.000 1.303 45 A HN 1.877 nan 8.150 nan 0.000 0.418 46 V N 1.289 121.160 119.914 -0.071 0.000 2.432 46 V HA 0.452 4.572 4.120 0.000 0.000 0.275 46 V C 1.333 177.395 176.094 -0.053 0.000 1.043 46 V CA 0.528 62.792 62.300 -0.061 0.000 0.925 46 V CB 0.899 32.699 31.823 -0.038 0.000 0.985 46 V HN 1.221 nan 8.190 nan 0.000 0.466 47 A N 3.944 126.744 122.820 -0.034 0.000 1.970 47 A HA 0.280 4.601 4.320 0.000 0.000 0.216 47 A C 1.030 178.550 177.584 -0.107 0.000 1.170 47 A CA 1.450 53.469 52.037 -0.030 0.000 0.645 47 A CB 0.198 19.253 19.000 0.092 0.000 0.816 47 A HN 0.834 nan 8.150 nan 0.000 0.447 48 T N -3.699 110.802 114.554 -0.089 0.000 2.726 48 T HA 0.517 4.867 4.350 0.000 0.000 0.314 48 T C -1.794 172.853 174.700 -0.089 0.000 1.836 48 T CA 0.163 62.193 62.100 -0.116 0.000 0.999 48 T CB 0.656 69.418 68.868 -0.176 0.000 1.800 48 T HN 1.386 nan 8.240 nan 0.000 0.507 49 A N 2.070 124.824 122.820 -0.111 0.000 2.594 49 A HA 0.811 5.131 4.320 0.000 0.000 0.291 49 A C -0.764 176.708 177.584 -0.187 0.000 1.105 49 A CA -0.744 51.217 52.037 -0.127 0.000 0.694 49 A CB 1.351 20.266 19.000 -0.142 0.000 1.291 49 A HN 1.094 nan 8.150 nan 0.000 0.410 50 N N -0.442 118.124 118.700 -0.223 0.000 2.408 50 N HA 0.247 4.987 4.740 0.000 0.000 0.260 50 N C 0.267 175.503 175.510 -0.458 0.000 1.242 50 N CA -0.132 52.614 53.050 -0.506 0.000 0.959 50 N CB -0.118 38.060 38.487 -0.516 0.000 1.201 50 N HN 0.571 nan 8.380 nan 0.000 0.511 51 Y N -0.694 119.315 120.300 -0.486 0.000 2.256 51 Y HA -0.155 4.395 4.550 0.000 0.000 0.288 51 Y C 1.870 177.668 175.900 -0.169 0.000 1.155 51 Y CA 1.497 59.440 58.100 -0.263 0.000 1.203 51 Y CB -0.212 38.105 38.460 -0.238 0.000 0.980 51 Y HN 0.579 nan 8.280 nan 0.000 0.530 52 E N -0.118 120.065 120.200 -0.029 0.000 2.085 52 E HA -0.217 4.134 4.350 0.000 0.000 0.194 52 E C 2.291 178.964 176.600 0.121 0.000 0.994 52 E CA 1.473 57.897 56.400 0.040 0.000 0.801 52 E CB -0.443 29.274 29.700 0.030 0.000 0.743 52 E HN 0.453 nan 8.360 nan 0.000 0.453 53 A N -0.036 122.809 122.820 0.043 0.000 1.984 53 A HA 0.033 4.353 4.320 0.000 0.000 0.214 53 A C 2.052 179.679 177.584 0.071 0.000 1.173 53 A CA 0.791 52.891 52.037 0.106 0.000 0.673 53 A CB -0.190 18.793 19.000 -0.027 0.000 0.830 53 A HN 0.074 nan 8.150 nan 0.000 0.453 54 R N 0.883 121.339 120.500 -0.073 0.000 2.152 54 R HA -0.152 4.189 4.340 0.000 0.000 0.232 54 R C 1.908 178.152 176.300 -0.094 0.000 1.117 54 R CA 1.682 57.707 56.100 -0.125 0.000 0.981 54 R CB -0.179 29.937 30.300 -0.307 0.000 0.870 54 R HN 0.675 nan 8.270 nan 0.000 0.451 55 K N -1.087 119.233 120.400 -0.134 0.000 2.288 55 K HA -0.100 4.220 4.320 0.000 0.000 0.201 55 K C 0.678 177.039 176.600 -0.398 0.000 1.048 55 K CA 1.053 57.169 56.287 -0.286 0.000 0.956 55 K CB 0.017 32.269 32.500 -0.414 0.000 0.746 55 K HN 0.169 nan 8.250 nan 0.000 0.461 56 F N 0.963 120.903 119.950 -0.017 0.000 2.645 56 F HA 0.308 4.835 4.527 0.001 0.000 0.300 56 F C 1.243 177.037 175.800 -0.011 0.000 1.115 56 F CA 0.154 58.149 58.000 -0.009 0.000 1.355 56 F CB 0.932 39.929 39.000 -0.004 0.000 1.026 56 F HN 0.303 nan 8.300 nan 0.000 0.536 57 G N 0.124 108.971 108.800 0.079 0.000 2.176 57 G HA2 -0.259 3.701 3.960 0.000 0.000 0.253 57 G HA3 -0.259 3.701 3.960 0.000 0.000 0.253 57 G C -0.021 174.900 174.900 0.036 0.000 0.979 57 G CA -0.015 45.112 45.100 0.045 0.000 0.641 57 G HN 0.121 nan 8.290 nan 0.000 0.530 58 V N 2.490 122.432 119.914 0.047 0.000 2.372 58 V HA 0.565 4.686 4.120 0.000 0.000 0.261 58 V C 0.601 176.673 176.094 -0.036 0.000 1.055 58 V CA 0.785 63.097 62.300 0.020 0.000 0.930 58 V CB 0.709 32.554 31.823 0.037 0.000 1.031 58 V HN 0.712 nan 8.190 nan 0.000 0.479 59 K N 3.727 124.102 120.400 -0.042 0.000 2.469 59 K HA 0.886 5.207 4.320 0.000 0.000 0.268 59 K C -0.403 176.160 176.600 -0.063 0.000 1.027 59 K CA -0.941 55.301 56.287 -0.075 0.000 0.893 59 K CB 1.866 34.316 32.500 -0.083 0.000 1.460 59 K HN 0.467 nan 8.250 nan 0.000 0.449 60 A N 0.028 122.800 122.820 -0.080 0.000 2.587 60 A HA 0.373 4.694 4.320 0.000 0.000 0.235 60 A C 1.240 178.793 177.584 -0.052 0.000 1.044 60 A CA 1.366 53.360 52.037 -0.072 0.000 0.754 60 A CB -1.322 17.624 19.000 -0.090 0.000 0.968 60 A HN 1.452 nan 8.150 nan 0.000 0.509 61 G N 1.146 109.920 108.800 -0.043 0.000 2.254 61 G HA2 -0.209 3.752 3.960 0.000 0.000 0.225 61 G HA3 -0.209 3.752 3.960 0.000 0.000 0.225 61 G C 0.412 175.299 174.900 -0.022 0.000 1.003 61 G CA 0.171 45.252 45.100 -0.032 0.000 0.622 61 G HN 1.930 nan 8.290 nan 0.000 0.507 62 I N -0.049 120.510 120.570 -0.018 0.000 2.612 62 I HA 0.693 4.863 4.170 0.000 0.000 0.295 62 I C -2.322 173.792 176.117 -0.004 0.000 1.011 62 I CA -2.512 58.786 61.300 -0.004 0.000 1.326 62 I CB 1.094 39.099 38.000 0.007 0.000 1.427 62 I HN -0.106 nan 8.210 nan 0.000 0.537 63 P HA 0.214 nan 4.420 nan 0.000 0.268 63 P C 0.676 177.983 177.300 0.012 0.000 1.205 63 P CA -0.047 63.058 63.100 0.007 0.000 0.771 63 P CB 0.751 32.472 31.700 0.036 0.000 0.858 64 I N 2.013 122.571 120.570 -0.019 0.000 2.208 64 I HA -0.254 3.916 4.170 0.000 0.000 0.245 64 I C 2.096 178.226 176.117 0.022 0.000 1.097 64 I CA 1.406 62.702 61.300 -0.006 0.000 1.363 64 I CB -0.425 37.512 38.000 -0.105 0.000 1.051 64 I HN 0.185 nan 8.210 nan 0.000 0.413 65 V N 0.671 120.611 119.914 0.044 0.000 2.324 65 V HA -0.271 3.849 4.120 0.000 0.000 0.250 65 V C 2.481 178.599 176.094 0.040 0.000 1.060 65 V CA 1.833 64.169 62.300 0.060 0.000 1.042 65 V CB -0.581 31.319 31.823 0.128 0.000 0.650 65 V HN 0.426 nan 8.190 nan 0.000 0.450 66 E N -0.137 120.091 120.200 0.047 0.000 2.208 66 E HA -0.059 4.291 4.350 0.000 0.000 0.193 66 E C 2.304 178.939 176.600 0.058 0.000 0.988 66 E CA 1.222 57.648 56.400 0.043 0.000 0.828 66 E CB -0.400 29.324 29.700 0.039 0.000 0.763 66 E HN 0.591 nan 8.360 nan 0.000 0.478 67 A N 1.748 124.618 122.820 0.083 0.000 1.873 67 A HA -0.175 4.145 4.320 0.000 0.000 0.215 67 A C 2.077 179.766 177.584 0.176 0.000 1.186 67 A CA 1.416 53.544 52.037 0.152 0.000 0.616 67 A CB -0.296 18.853 19.000 0.248 0.000 0.823 67 A HN 0.092 nan 8.150 nan 0.000 0.442 68 K N -0.419 120.019 120.400 0.064 0.000 2.148 68 K HA -0.128 4.192 4.320 0.000 0.000 0.204 68 K C 2.122 178.723 176.600 0.001 0.000 1.050 68 K CA 1.408 57.664 56.287 -0.052 0.000 0.942 68 K CB -0.106 32.242 32.500 -0.254 0.000 0.724 68 K HN 0.498 nan 8.250 nan 0.000 0.446 69 K N 1.186 121.594 120.400 0.013 0.000 2.097 69 K HA -0.097 4.223 4.320 0.000 0.000 0.205 69 K C 1.889 178.500 176.600 0.018 0.000 1.050 69 K CA 1.022 57.316 56.287 0.011 0.000 0.938 69 K CB 0.080 32.589 32.500 0.016 0.000 0.718 69 K HN 0.058 nan 8.250 nan 0.000 0.442 70 I N 0.432 121.025 120.570 0.038 0.000 2.296 70 I HA -0.134 4.036 4.170 0.000 0.000 0.242 70 I C 0.732 176.846 176.117 -0.005 0.000 1.087 70 I CA 0.761 62.079 61.300 0.030 0.000 1.393 70 I CB 0.215 38.252 38.000 0.062 0.000 1.093 70 I HN 0.022 nan 8.210 nan 0.000 0.421 71 L N 2.674 123.922 121.223 0.041 0.000 2.502 71 L HA 0.257 4.597 4.340 0.000 0.000 0.247 71 L C -1.581 175.359 176.870 0.116 0.000 1.180 71 L CA -1.174 53.676 54.840 0.018 0.000 0.956 71 L CB 0.711 42.778 42.059 0.013 0.000 1.282 71 L HN -0.035 nan 8.230 nan 0.000 0.470 72 P HA -0.143 nan 4.420 nan 0.000 0.223 72 P C 0.430 177.781 177.300 0.085 0.000 1.144 72 P CA 1.200 64.323 63.100 0.038 0.000 0.783 72 P CB 0.355 32.053 31.700 -0.003 0.000 0.771 73 N N -0.612 118.140 118.700 0.086 0.000 2.236 73 N HA 0.152 4.892 4.740 0.000 0.000 0.196 73 N C 0.865 176.449 175.510 0.123 0.000 1.114 73 N CA -0.043 53.059 53.050 0.087 0.000 0.859 73 N CB 0.413 38.914 38.487 0.023 0.000 0.982 73 N HN 0.124 nan 8.380 nan 0.000 0.493 74 A N 0.655 123.588 122.820 0.188 0.000 2.366 74 A HA 0.310 4.631 4.320 0.000 0.000 0.250 74 A C 0.431 178.053 177.584 0.063 0.000 1.099 74 A CA -0.123 51.937 52.037 0.037 0.000 0.794 74 A CB 0.451 19.351 19.000 -0.167 0.000 1.056 74 A HN -0.016 nan 8.150 nan 0.000 0.499 75 V N 1.029 120.889 119.914 -0.090 0.000 2.406 75 V HA 0.224 4.345 4.120 0.000 0.000 0.272 75 V C -1.106 174.900 176.094 -0.148 0.000 1.043 75 V CA 0.130 62.428 62.300 -0.003 0.000 0.915 75 V CB -0.116 31.708 31.823 0.002 0.000 0.988 75 V HN 0.610 nan 8.190 nan 0.000 0.466 76 Y N 5.738 126.088 120.300 0.084 0.000 2.369 76 Y HA 0.606 5.157 4.550 0.000 0.000 0.337 76 Y C 0.090 176.091 175.900 0.167 0.000 0.961 76 Y CA -0.545 57.628 58.100 0.121 0.000 1.186 76 Y CB 1.085 39.638 38.460 0.155 0.000 1.139 76 Y HN 0.431 nan 8.280 nan 0.000 0.494 77 L N 6.510 127.869 121.223 0.226 0.000 2.334 77 L HA 0.591 4.931 4.340 0.000 0.000 0.276 77 L C -2.381 174.666 176.870 0.295 0.000 1.014 77 L CA -2.322 52.656 54.840 0.231 0.000 0.815 77 L CB 2.263 44.412 42.059 0.151 0.000 1.268 77 L HN 0.352 nan 8.230 nan 0.000 0.428 78 P HA 0.083 nan 4.420 nan 0.000 0.278 78 P C -0.688 176.756 177.300 0.241 0.000 1.238 78 P CA -0.621 62.709 63.100 0.383 0.000 0.794 78 P CB 1.186 33.099 31.700 0.356 0.000 0.955 79 M N 3.870 123.605 119.600 0.224 0.000 2.252 79 M HA 0.029 4.509 4.480 0.000 0.000 0.348 79 M C 0.215 176.556 176.300 0.068 0.000 1.334 79 M CA 0.708 56.156 55.300 0.246 0.000 1.071 79 M CB 0.006 32.758 32.600 0.254 0.000 1.763 79 M HN 0.248 nan 8.290 nan 0.000 0.452 80 R N 3.996 124.380 120.500 -0.194 0.000 2.724 80 R HA 0.105 4.445 4.340 0.000 0.000 0.284 80 R C 0.534 176.144 176.300 -1.150 0.000 1.481 80 R CA -0.445 55.301 56.100 -0.589 0.000 1.652 80 R CB 0.571 30.531 30.300 -0.566 0.000 1.175 80 R HN 0.690 nan 8.270 nan 0.000 0.613 81 K N 1.796 121.879 120.400 -0.528 0.000 2.034 81 K HA -0.240 4.080 4.320 0.000 0.000 0.214 81 K C 1.098 177.511 176.600 -0.313 0.000 1.051 81 K CA 2.019 58.103 56.287 -0.338 0.000 0.931 81 K CB 0.213 32.678 32.500 -0.059 0.000 0.715 81 K HN 0.379 nan 8.250 nan 0.000 0.446 82 E N -0.567 119.497 120.200 -0.228 0.000 2.058 82 E HA -0.187 4.163 4.350 0.000 0.000 0.194 82 E C 1.960 178.457 176.600 -0.171 0.000 0.997 82 E CA 1.661 57.981 56.400 -0.134 0.000 0.801 82 E CB -0.123 29.533 29.700 -0.075 0.000 0.746 82 E HN 0.110 nan 8.360 nan 0.000 0.450 83 V N 0.753 120.477 119.914 -0.316 0.000 2.255 83 V HA -0.291 3.829 4.120 0.000 0.000 0.247 83 V C 2.023 178.005 176.094 -0.187 0.000 1.051 83 V CA 1.934 64.072 62.300 -0.270 0.000 1.018 83 V CB -0.796 30.807 31.823 -0.367 0.000 0.641 83 V HN 0.253 nan 8.190 nan 0.000 0.445 84 Y N 0.594 120.761 120.300 -0.221 0.000 2.114 84 Y HA -0.287 4.263 4.550 0.001 0.000 0.282 84 Y C 2.662 178.565 175.900 0.006 0.000 1.165 84 Y CA 1.555 59.475 58.100 -0.300 0.000 1.148 84 Y CB -1.350 36.711 38.460 -0.666 0.000 0.972 84 Y HN 0.282 nan 8.280 nan 0.000 0.504 85 Q N 0.676 120.565 119.800 0.149 0.000 2.077 85 Q HA -0.232 4.109 4.340 0.000 0.000 0.206 85 Q C 2.071 178.171 176.000 0.166 0.000 0.989 85 Q CA 2.185 58.099 55.803 0.186 0.000 0.853 85 Q CB -0.403 28.393 28.738 0.096 0.000 0.907 85 Q HN 0.598 nan 8.270 nan 0.000 0.418 86 Q N -1.064 118.791 119.800 0.092 0.000 2.170 86 Q HA -0.096 4.245 4.340 0.000 0.000 0.203 86 Q C 2.078 178.145 176.000 0.111 0.000 0.976 86 Q CA 1.477 57.326 55.803 0.076 0.000 0.858 86 Q CB 0.093 28.849 28.738 0.029 0.000 0.907 86 Q HN 0.284 nan 8.270 nan 0.000 0.433 87 V N 0.093 120.099 119.914 0.153 0.000 2.453 87 V HA -0.228 3.893 4.120 0.000 0.000 0.247 87 V C 2.302 178.559 176.094 0.271 0.000 1.048 87 V CA 1.759 64.168 62.300 0.183 0.000 1.049 87 V CB -0.425 31.510 31.823 0.186 0.000 0.672 87 V HN 0.341 nan 8.190 nan 0.000 0.457 88 S N -0.139 115.828 115.700 0.444 0.000 2.348 88 S HA -0.220 4.250 4.470 0.000 0.000 0.221 88 S C 2.280 177.020 174.600 0.234 0.000 1.033 88 S CA 2.213 60.675 58.200 0.436 0.000 1.010 88 S CB -0.325 63.157 63.200 0.469 0.000 0.891 88 S HN 0.599 nan 8.310 nan 0.000 0.442 89 S N 1.484 117.288 115.700 0.173 0.000 2.359 89 S HA -0.069 4.401 4.470 0.000 0.000 0.224 89 S C 2.001 176.649 174.600 0.079 0.000 1.035 89 S CA 1.172 59.438 58.200 0.109 0.000 1.018 89 S CB -0.395 62.855 63.200 0.084 0.000 0.876 89 S HN 0.522 nan 8.310 nan 0.000 0.448 90 R N 0.567 121.108 120.500 0.068 0.000 2.091 90 R HA -0.034 4.306 4.340 0.000 0.000 0.238 90 R C 2.213 178.523 176.300 0.016 0.000 1.136 90 R CA 1.371 57.493 56.100 0.036 0.000 0.959 90 R CB -0.591 29.724 30.300 0.026 0.000 0.856 90 R HN 0.441 nan 8.270 nan 0.000 0.437 91 I N 0.415 120.983 120.570 -0.003 0.000 2.252 91 I HA -0.247 3.923 4.170 0.000 0.000 0.245 91 I C 2.283 178.406 176.117 0.011 0.000 1.102 91 I CA 0.903 62.160 61.300 -0.071 0.000 1.385 91 I CB -0.255 37.571 38.000 -0.291 0.000 1.064 91 I HN 0.110 nan 8.210 nan 0.000 0.414 92 M N 0.517 120.167 119.600 0.082 0.000 2.202 92 M HA -0.181 4.299 4.480 0.000 0.000 0.262 92 M C 1.938 178.274 176.300 0.061 0.000 1.063 92 M CA 1.569 56.920 55.300 0.086 0.000 1.097 92 M CB -1.556 31.098 32.600 0.088 0.000 1.382 92 M HN 0.292 nan 8.290 nan 0.000 0.413 93 N N 0.647 119.378 118.700 0.053 0.000 2.120 93 N HA -0.061 4.680 4.740 0.000 0.000 0.188 93 N C 1.946 177.494 175.510 0.063 0.000 1.024 93 N CA 1.095 54.177 53.050 0.052 0.000 0.852 93 N CB -0.417 38.095 38.487 0.042 0.000 1.003 93 N HN 0.380 nan 8.380 nan 0.000 0.424 94 L N 0.916 122.168 121.223 0.048 0.000 2.013 94 L HA -0.173 4.168 4.340 0.000 0.000 0.212 94 L C 2.311 179.257 176.870 0.127 0.000 1.073 94 L CA 1.064 55.948 54.840 0.073 0.000 0.753 94 L CB -0.619 41.446 42.059 0.010 0.000 0.890 94 L HN 0.137 nan 8.230 nan 0.000 0.432 95 L N -0.702 120.550 121.223 0.048 0.000 2.083 95 L HA -0.211 4.129 4.340 0.000 0.000 0.209 95 L C 2.712 179.672 176.870 0.149 0.000 1.083 95 L CA 1.070 55.934 54.840 0.039 0.000 0.752 95 L CB -0.548 41.509 42.059 -0.004 0.000 0.899 95 L HN 0.237 nan 8.230 nan 0.000 0.433 96 R N 0.495 121.065 120.500 0.116 0.000 2.303 96 R HA -0.146 4.194 4.340 0.000 0.000 0.225 96 R C 1.079 177.451 176.300 0.120 0.000 1.114 96 R CA 0.886 57.049 56.100 0.105 0.000 1.007 96 R CB 0.031 30.376 30.300 0.075 0.000 0.861 96 R HN 0.476 nan 8.270 nan 0.000 0.471 97 E N -1.131 119.176 120.200 0.179 0.000 2.419 97 E HA -0.046 4.305 4.350 0.000 0.000 0.190 97 E C -0.241 176.396 176.600 0.062 0.000 1.040 97 E CA 0.063 56.530 56.400 0.113 0.000 0.900 97 E CB 0.529 30.282 29.700 0.088 0.000 1.054 97 E HN 0.374 nan 8.360 nan 0.000 0.462 98 Y N -0.641 119.666 120.300 0.013 0.000 2.563 98 Y HA 0.268 4.818 4.550 0.000 0.000 0.250 98 Y C 0.228 176.140 175.900 0.020 0.000 1.126 98 Y CA -0.261 57.847 58.100 0.014 0.000 1.231 98 Y CB 1.648 40.115 38.460 0.011 0.000 1.288 98 Y HN -0.158 nan 8.280 nan 0.000 0.537 99 S N -0.653 115.137 115.700 0.150 0.000 2.669 99 S HA 0.197 4.667 4.470 0.000 0.000 0.304 99 S C -0.391 174.257 174.600 0.081 0.000 1.021 99 S CA -0.530 57.729 58.200 0.099 0.000 0.854 99 S CB 0.458 63.723 63.200 0.108 0.000 1.048 99 S HN 0.116 nan 8.310 nan 0.000 0.452 100 E N 2.240 122.475 120.200 0.058 0.000 2.216 100 E HA 0.130 4.481 4.350 0.000 0.000 0.192 100 E C 0.021 176.654 176.600 0.055 0.000 0.988 100 E CA 0.758 57.189 56.400 0.050 0.000 0.834 100 E CB 0.067 29.789 29.700 0.036 0.000 0.772 100 E HN 0.479 nan 8.360 nan 0.000 0.479 101 K N 1.224 121.660 120.400 0.059 0.000 2.127 101 K HA 0.263 4.583 4.320 0.000 0.000 0.261 101 K C -0.491 176.160 176.600 0.084 0.000 1.129 101 K CA -0.022 56.302 56.287 0.062 0.000 0.993 101 K CB 0.183 32.717 32.500 0.055 0.000 1.410 101 K HN 0.102 nan 8.250 nan 0.000 0.380 102 I N 1.131 121.752 120.570 0.085 0.000 2.545 102 I HA 0.206 4.376 4.170 0.000 0.000 0.292 102 I C -1.243 174.940 176.117 0.110 0.000 1.040 102 I CA -0.674 60.689 61.300 0.104 0.000 1.068 102 I CB 1.866 39.919 38.000 0.088 0.000 1.251 102 I HN 0.468 nan 8.210 nan 0.000 0.424 103 E N 8.039 128.333 120.200 0.158 0.000 2.186 103 E HA 0.378 4.728 4.350 0.000 0.000 0.255 103 E C -1.265 175.447 176.600 0.187 0.000 0.881 103 E CA -0.625 55.877 56.400 0.169 0.000 0.752 103 E CB 1.206 31.021 29.700 0.193 0.000 1.176 103 E HN 0.579 nan 8.360 nan 0.000 0.421 104 I N 4.696 125.334 120.570 0.113 0.000 2.329 104 I HA 0.097 4.268 4.170 0.000 0.000 0.295 104 I C 1.121 177.293 176.117 0.091 0.000 1.109 104 I CA 0.032 61.374 61.300 0.069 0.000 1.297 104 I CB 1.014 39.042 38.000 0.047 0.000 1.433 104 I HN 0.660 nan 8.210 nan 0.000 0.509 105 A N 4.717 127.611 122.820 0.124 0.000 2.072 105 A HA 0.098 4.418 4.320 0.000 0.000 0.216 105 A C 1.028 178.655 177.584 0.072 0.000 1.156 105 A CA 1.104 53.236 52.037 0.158 0.000 0.701 105 A CB -0.007 19.196 19.000 0.339 0.000 0.816 105 A HN 0.708 nan 8.150 nan 0.000 0.458 106 S N -2.837 112.863 115.700 0.001 0.000 2.683 106 S HA 0.362 4.832 4.470 0.000 0.000 0.269 106 S C 0.487 175.048 174.600 -0.065 0.000 1.165 106 S CA 0.100 58.289 58.200 -0.018 0.000 0.840 106 S CB -0.256 62.927 63.200 -0.028 0.000 1.169 106 S HN 0.308 nan 8.310 nan 0.000 0.490 107 I N 1.183 121.747 120.570 -0.010 0.000 2.700 107 I HA -0.053 4.117 4.170 0.000 0.000 0.261 107 I C 0.642 176.649 176.117 -0.184 0.000 1.219 107 I CA 2.089 63.417 61.300 0.047 0.000 1.463 107 I CB -0.155 38.009 38.000 0.273 0.000 1.092 107 I HN 0.787 nan 8.210 nan 0.000 0.452 108 D N -0.171 119.924 120.400 -0.508 0.000 2.651 108 D HA 0.051 4.691 4.640 0.000 0.000 0.280 108 D C -0.101 175.244 176.300 -1.592 0.000 1.496 108 D CA -0.297 52.873 54.000 -1.384 0.000 0.792 108 D CB -0.114 40.016 40.800 -1.117 0.000 1.144 108 D HN 0.580 nan 8.370 nan 0.000 0.470 109 E N -0.334 119.319 120.200 -0.912 0.000 2.408 109 E HA 0.749 5.100 4.350 0.000 0.000 0.275 109 E C -1.666 174.632 176.600 -0.504 0.000 0.935 109 E CA -1.334 54.579 56.400 -0.811 0.000 0.775 109 E CB 2.434 31.809 29.700 -0.543 0.000 1.277 109 E HN 0.107 nan 8.360 nan 0.000 0.455 110 A N 1.219 123.709 122.820 -0.549 0.000 2.594 110 A HA 0.543 4.864 4.320 0.000 0.000 0.296 110 A C -2.151 175.329 177.584 -0.174 0.000 1.061 110 A CA -0.802 51.110 52.037 -0.209 0.000 0.689 110 A CB 0.921 19.853 19.000 -0.113 0.000 1.280 110 A HN 0.521 nan 8.150 nan 0.000 0.406 111 Y N 0.710 121.106 120.300 0.160 0.000 2.387 111 Y HA 0.684 5.234 4.550 0.000 0.000 0.336 111 Y C 0.098 176.067 175.900 0.115 0.000 1.067 111 Y CA -0.647 57.577 58.100 0.206 0.000 1.114 111 Y CB 1.730 40.314 38.460 0.206 0.000 1.208 111 Y HN 0.529 nan 8.280 nan 0.000 0.458 112 L N 3.223 124.598 121.223 0.253 0.000 2.356 112 L HA 0.331 4.671 4.340 0.000 0.000 0.277 112 L C -0.846 176.119 176.870 0.159 0.000 0.996 112 L CA -0.853 54.087 54.840 0.167 0.000 0.822 112 L CB 1.792 43.920 42.059 0.115 0.000 1.256 112 L HN 0.591 nan 8.230 nan 0.000 0.413 113 D N 4.687 125.161 120.400 0.123 0.000 2.365 113 D HA 0.224 4.865 4.640 0.000 0.000 0.237 113 D C 0.444 176.781 176.300 0.062 0.000 1.190 113 D CA -0.199 53.854 54.000 0.087 0.000 0.867 113 D CB 0.945 41.782 40.800 0.063 0.000 1.050 113 D HN 0.519 nan 8.370 nan 0.000 0.491 114 I N 0.736 121.335 120.570 0.048 0.000 3.736 114 I HA 0.205 4.376 4.170 0.000 0.000 0.338 114 I C 0.931 177.012 176.117 -0.061 0.000 1.558 114 I CA -0.572 60.744 61.300 0.028 0.000 1.147 114 I CB 0.423 38.463 38.000 0.066 0.000 1.275 114 I HN -0.048 nan 8.210 nan 0.000 0.454 115 S N 2.125 117.756 115.700 -0.117 0.000 2.399 115 S HA -0.173 4.297 4.470 0.000 0.000 0.231 115 S C 1.018 175.501 174.600 -0.194 0.000 1.022 115 S CA 2.018 60.028 58.200 -0.318 0.000 0.983 115 S CB -0.395 62.673 63.200 -0.220 0.000 0.803 115 S HN 0.884 nan 8.310 nan 0.000 0.480 116 D N -0.648 119.728 120.400 -0.040 0.000 2.755 116 D HA 0.338 4.978 4.640 0.000 0.000 0.257 116 D C 0.415 176.734 176.300 0.031 0.000 1.291 116 D CA -0.204 53.813 54.000 0.029 0.000 0.836 116 D CB 0.348 41.168 40.800 0.034 0.000 1.059 116 D HN -0.042 nan 8.370 nan 0.000 0.486 117 K N -0.710 119.705 120.400 0.025 0.000 2.521 117 K HA 0.369 4.689 4.320 0.000 0.000 0.213 117 K C -0.914 175.715 176.600 0.048 0.000 1.223 117 K CA -0.031 56.277 56.287 0.036 0.000 1.013 117 K CB 1.954 34.481 32.500 0.045 0.000 1.017 117 K HN 0.121 nan 8.250 nan 0.000 0.591 118 V N 0.017 119.960 119.914 0.048 0.000 3.225 118 V HA 0.443 4.563 4.120 0.000 0.000 0.293 118 V C -1.635 174.533 176.094 0.122 0.000 1.405 118 V CA -1.073 61.267 62.300 0.067 0.000 1.038 118 V CB 2.686 34.545 31.823 0.060 0.000 1.123 118 V HN 0.031 nan 8.190 nan 0.000 0.447 119 R N 2.255 122.833 120.500 0.130 0.000 2.575 119 R HA 0.610 4.950 4.340 0.000 0.000 0.293 119 R C -1.211 175.107 176.300 0.030 0.000 0.983 119 R CA 0.299 56.506 56.100 0.177 0.000 0.887 119 R CB 1.686 32.049 30.300 0.104 0.000 1.184 119 R HN 1.091 nan 8.270 nan 0.000 0.445 120 D N 2.138 122.482 120.400 -0.093 0.000 10.788 120 D HA -0.262 4.378 4.640 0.000 0.000 0.346 120 D C -0.652 175.567 176.300 -0.135 0.000 3.133 120 D CA 0.526 54.405 54.000 -0.202 0.000 2.671 120 D CB -0.264 40.480 40.800 -0.093 0.000 1.209 120 D HN 0.550 nan 8.370 nan 0.000 0.941 121 Y N 0.848 121.170 120.300 0.037 0.000 2.439 121 Y HA 0.041 4.591 4.550 -0.000 0.000 0.292 121 Y C 2.701 178.653 175.900 0.086 0.000 1.130 121 Y CA 1.331 59.468 58.100 0.061 0.000 1.254 121 Y CB -0.507 37.983 38.460 0.051 0.000 1.000 121 Y HN 0.488 nan 8.280 nan 0.000 0.554 122 R N 0.831 121.445 120.500 0.189 0.000 2.080 122 R HA -0.211 4.130 4.340 0.000 0.000 0.236 122 R C 1.880 178.289 176.300 0.181 0.000 1.137 122 R CA 2.073 58.268 56.100 0.158 0.000 0.943 122 R CB -0.217 30.138 30.300 0.092 0.000 0.846 122 R HN 0.386 nan 8.270 nan 0.000 0.431 123 E N -0.425 119.855 120.200 0.134 0.000 2.204 123 E HA -0.186 4.165 4.350 0.000 0.000 0.195 123 E C 1.831 178.517 176.600 0.145 0.000 0.990 123 E CA 0.974 57.446 56.400 0.119 0.000 0.821 123 E CB -0.022 29.730 29.700 0.086 0.000 0.750 123 E HN 0.483 nan 8.360 nan 0.000 0.477 124 A N 0.796 123.729 122.820 0.188 0.000 1.841 124 A HA -0.205 4.115 4.320 0.000 0.000 0.214 124 A C 2.002 179.711 177.584 0.207 0.000 1.195 124 A CA 1.236 53.398 52.037 0.207 0.000 0.611 124 A CB -0.901 18.286 19.000 0.312 0.000 0.835 124 A HN 0.358 nan 8.150 nan 0.000 0.443 125 Y N 1.785 122.152 120.300 0.111 0.000 2.151 125 Y HA -0.285 4.265 4.550 0.001 0.000 0.284 125 Y C 2.250 178.184 175.900 0.056 0.000 1.166 125 Y CA 2.292 60.434 58.100 0.070 0.000 1.163 125 Y CB -0.248 38.250 38.460 0.063 0.000 0.974 125 Y HN 0.354 nan 8.280 nan 0.000 0.511 126 N N 0.092 118.882 118.700 0.150 0.000 2.188 126 N HA -0.160 4.580 4.740 0.000 0.000 0.184 126 N C 1.834 177.352 175.510 0.012 0.000 1.018 126 N CA 1.352 54.433 53.050 0.053 0.000 0.858 126 N CB -0.675 37.874 38.487 0.103 0.000 0.989 126 N HN 0.407 nan 8.380 nan 0.000 0.426 127 L N 1.061 122.317 121.223 0.056 0.000 2.275 127 L HA 0.081 4.421 4.340 0.000 0.000 0.215 127 L C 1.904 178.773 176.870 -0.003 0.000 1.119 127 L CA 1.338 56.224 54.840 0.076 0.000 0.790 127 L CB -0.911 41.220 42.059 0.120 0.000 0.919 127 L HN 0.083 nan 8.230 nan 0.000 0.443 128 G N -0.574 108.184 108.800 -0.069 0.000 2.394 128 G HA2 -0.158 3.803 3.960 0.000 0.000 0.215 128 G HA3 -0.158 3.803 3.960 0.000 0.000 0.215 128 G C 1.559 176.346 174.900 -0.187 0.000 1.165 128 G CA 0.733 45.749 45.100 -0.140 0.000 0.784 128 G HN 0.412 nan 8.290 nan 0.000 0.535 129 L N 0.078 121.162 121.223 -0.232 0.000 2.131 129 L HA -0.036 4.304 4.340 0.000 0.000 0.210 129 L C 2.731 179.535 176.870 -0.109 0.000 1.092 129 L CA 1.205 55.928 54.840 -0.196 0.000 0.759 129 L CB -0.275 41.660 42.059 -0.206 0.000 0.903 129 L HN 0.318 nan 8.230 nan 0.000 0.435 130 E N 0.600 120.762 120.200 -0.064 0.000 2.051 130 E HA -0.222 4.129 4.350 0.000 0.000 0.192 130 E C 2.292 178.860 176.600 -0.053 0.000 0.991 130 E CA 1.265 57.669 56.400 0.007 0.000 0.799 130 E CB 0.028 29.797 29.700 0.114 0.000 0.748 130 E HN 0.441 nan 8.360 nan 0.000 0.449 131 I N 0.532 120.989 120.570 -0.189 0.000 2.202 131 I HA -0.255 3.916 4.170 0.000 0.000 0.242 131 I C 2.445 178.419 176.117 -0.239 0.000 1.091 131 I CA 1.014 62.083 61.300 -0.384 0.000 1.368 131 I CB -0.250 37.443 38.000 -0.511 0.000 1.058 131 I HN 0.045 nan 8.210 nan 0.000 0.410 132 K N 0.873 121.163 120.400 -0.184 0.000 2.001 132 K HA -0.280 4.040 4.320 0.000 0.000 0.214 132 K C 1.942 178.470 176.600 -0.121 0.000 1.050 132 K CA 2.399 58.597 56.287 -0.149 0.000 0.934 132 K CB -0.407 32.014 32.500 -0.131 0.000 0.718 132 K HN 0.195 nan 8.250 nan 0.000 0.443 133 N N 1.078 119.721 118.700 -0.095 0.000 2.137 133 N HA -0.236 4.504 4.740 0.000 0.000 0.190 133 N C 1.596 177.074 175.510 -0.053 0.000 1.017 133 N CA 1.747 54.759 53.050 -0.062 0.000 0.859 133 N CB -0.029 38.434 38.487 -0.041 0.000 1.002 133 N HN -0.008 nan 8.380 nan 0.000 0.428 134 K N 0.607 120.974 120.400 -0.054 0.000 1.985 134 K HA 0.003 4.324 4.320 0.000 0.000 0.210 134 K C 1.908 178.471 176.600 -0.062 0.000 1.047 134 K CA 1.546 57.816 56.287 -0.028 0.000 0.932 134 K CB -0.600 31.903 32.500 0.005 0.000 0.716 134 K HN 0.322 nan 8.250 nan 0.000 0.439 135 I N 0.560 121.062 120.570 -0.115 0.000 2.151 135 I HA -0.292 3.879 4.170 0.000 0.000 0.243 135 I C 2.239 178.283 176.117 -0.123 0.000 1.080 135 I CA 1.064 62.276 61.300 -0.146 0.000 1.339 135 I CB -0.449 37.416 38.000 -0.224 0.000 1.039 135 I HN 0.201 nan 8.210 nan 0.000 0.409 136 L N 0.998 122.157 121.223 -0.108 0.000 2.013 136 L HA -0.270 4.070 4.340 0.000 0.000 0.212 136 L C 2.458 179.294 176.870 -0.057 0.000 1.073 136 L CA 2.046 56.838 54.840 -0.081 0.000 0.753 136 L CB -0.740 41.280 42.059 -0.064 0.000 0.890 136 L HN 0.292 nan 8.230 nan 0.000 0.432 137 E N -0.808 119.364 120.200 -0.046 0.000 2.017 137 E HA -0.240 4.110 4.350 0.000 0.000 0.193 137 E C 2.020 178.603 176.600 -0.027 0.000 0.997 137 E CA 1.359 57.742 56.400 -0.029 0.000 0.804 137 E CB 0.014 29.703 29.700 -0.018 0.000 0.757 137 E HN 0.395 nan 8.360 nan 0.000 0.448 138 K N -0.109 120.272 120.400 -0.033 0.000 2.103 138 K HA -0.068 4.253 4.320 0.000 0.000 0.204 138 K C 1.540 178.119 176.600 -0.035 0.000 1.052 138 K CA 0.951 57.221 56.287 -0.028 0.000 0.945 138 K CB 0.181 32.666 32.500 -0.024 0.000 0.722 138 K HN 0.183 nan 8.250 nan 0.000 0.443 139 E N -0.006 120.160 120.200 -0.056 0.000 2.601 139 E HA 0.088 4.438 4.350 0.000 0.000 0.219 139 E C -0.404 176.164 176.600 -0.054 0.000 0.964 139 E CA -0.082 56.284 56.400 -0.056 0.000 1.050 139 E CB 0.799 30.450 29.700 -0.082 0.000 1.068 139 E HN 0.139 nan 8.360 nan 0.000 0.496 140 K N 0.981 121.348 120.400 -0.055 0.000 3.069 140 K HA -0.158 4.162 4.320 0.000 0.000 0.267 140 K C -0.200 176.364 176.600 -0.060 0.000 1.082 140 K CA 0.526 56.786 56.287 -0.045 0.000 0.782 140 K CB -0.980 31.507 32.500 -0.023 0.000 1.230 140 K HN 0.103 nan 8.250 nan 0.000 0.488 141 I N 1.703 122.212 120.570 -0.102 0.000 2.354 141 I HA 0.101 4.271 4.170 0.000 0.000 0.292 141 I C 1.185 177.214 176.117 -0.148 0.000 0.989 141 I CA -0.201 61.017 61.300 -0.136 0.000 1.188 141 I CB 1.446 39.319 38.000 -0.212 0.000 1.342 141 I HN 0.100 nan 8.210 nan 0.000 0.457 142 T N 4.461 118.947 114.554 -0.115 0.000 2.889 142 T HA 0.689 5.039 4.350 0.000 0.000 0.291 142 T C -0.049 174.600 174.700 -0.084 0.000 0.995 142 T CA -0.561 61.490 62.100 -0.083 0.000 1.092 142 T CB 1.716 70.570 68.868 -0.024 0.000 0.954 142 T HN 0.505 nan 8.240 nan 0.000 0.506 143 V N -0.390 119.483 119.914 -0.069 0.000 3.160 143 V HA 0.893 5.013 4.120 0.000 0.000 0.310 143 V C -0.654 175.419 176.094 -0.035 0.000 1.181 143 V CA -0.912 61.370 62.300 -0.031 0.000 1.047 143 V CB 1.909 33.713 31.823 -0.032 0.000 1.068 143 V HN 1.021 nan 8.190 nan 0.000 0.441 144 T N 1.587 116.121 114.554 -0.034 0.000 2.807 144 T HA 0.702 5.052 4.350 0.000 0.000 0.279 144 T C -0.616 174.046 174.700 -0.062 0.000 0.993 144 T CA -0.337 61.745 62.100 -0.030 0.000 0.970 144 T CB 1.478 70.351 68.868 0.009 0.000 0.950 144 T HN 0.768 nan 8.240 nan 0.000 0.441 145 V N 2.275 122.164 119.914 -0.042 0.000 2.547 145 V HA 0.848 4.968 4.120 0.000 0.000 0.299 145 V C 0.572 176.699 176.094 0.056 0.000 1.040 145 V CA -0.572 61.709 62.300 -0.033 0.000 0.913 145 V CB 1.886 33.671 31.823 -0.063 0.000 0.992 145 V HN 1.045 nan 8.190 nan 0.000 0.449 146 G N 4.232 113.110 108.800 0.129 0.000 2.643 146 G HA2 0.783 4.743 3.960 0.000 0.000 0.305 146 G HA3 0.783 4.743 3.960 0.000 0.000 0.305 146 G C -1.299 173.705 174.900 0.173 0.000 1.387 146 G CA -0.439 44.768 45.100 0.179 0.000 0.982 146 G HN 0.571 nan 8.290 nan 0.000 0.501 147 I N 1.158 121.798 120.570 0.116 0.000 2.582 147 I HA 0.714 4.884 4.170 0.000 0.000 0.292 147 I C -0.018 176.104 176.117 0.008 0.000 1.066 147 I CA -0.671 60.690 61.300 0.102 0.000 1.053 147 I CB 2.387 40.445 38.000 0.097 0.000 1.241 147 I HN 0.603 nan 8.210 nan 0.000 0.421 148 S N 2.906 118.665 115.700 0.098 0.000 2.714 148 S HA 0.269 4.739 4.470 0.000 0.000 0.280 148 S C -0.045 174.742 174.600 0.312 0.000 1.200 148 S CA -0.626 57.626 58.200 0.086 0.000 0.900 148 S CB 1.243 64.526 63.200 0.138 0.000 1.235 148 S HN 0.745 nan 8.310 nan 0.000 0.512 149 K N 0.396 120.999 120.400 0.338 0.000 2.418 149 K HA 0.148 4.469 4.320 0.000 0.000 0.195 149 K C 0.246 177.044 176.600 0.330 0.000 1.035 149 K CA 0.746 57.283 56.287 0.417 0.000 1.003 149 K CB -0.537 32.129 32.500 0.276 0.000 0.793 149 K HN 0.491 nan 8.250 nan 0.000 0.494 150 N N -0.555 118.341 118.700 0.328 0.000 2.610 150 N HA 0.156 4.896 4.740 0.000 0.000 0.264 150 N C -0.330 175.347 175.510 0.280 0.000 1.348 150 N CA -1.072 52.165 53.050 0.312 0.000 0.819 150 N CB 1.322 40.064 38.487 0.425 0.000 1.521 150 N HN -0.262 nan 8.380 nan 0.000 0.497 151 K N -0.371 120.147 120.400 0.197 0.000 2.020 151 K HA -0.146 4.174 4.320 0.000 0.000 0.212 151 K C 1.381 178.015 176.600 0.057 0.000 1.050 151 K CA 2.138 58.446 56.287 0.035 0.000 0.929 151 K CB -0.517 31.738 32.500 -0.408 0.000 0.714 151 K HN 0.383 nan 8.250 nan 0.000 0.443 152 V N 0.728 120.611 119.914 -0.051 0.000 2.287 152 V HA -0.252 3.868 4.120 0.000 0.000 0.248 152 V C 2.048 177.938 176.094 -0.339 0.000 1.053 152 V CA 1.898 64.009 62.300 -0.315 0.000 1.027 152 V CB -0.588 30.821 31.823 -0.690 0.000 0.646 152 V HN 0.209 nan 8.190 nan 0.000 0.447 153 F N 0.373 120.302 119.950 -0.035 0.000 2.325 153 F HA 0.007 4.533 4.527 -0.001 0.000 0.299 153 F C 2.380 178.173 175.800 -0.012 0.000 1.090 153 F CA 0.963 58.946 58.000 -0.029 0.000 1.392 153 F CB -0.555 38.440 39.000 -0.009 0.000 1.053 153 F HN 0.081 nan 8.300 nan 0.000 0.521 154 A N 0.129 123.051 122.820 0.171 0.000 1.898 154 A HA -0.211 4.109 4.320 0.000 0.000 0.216 154 A C 2.230 179.807 177.584 -0.011 0.000 1.181 154 A CA 1.716 53.841 52.037 0.146 0.000 0.620 154 A CB -0.616 18.535 19.000 0.253 0.000 0.819 154 A HN 0.333 nan 8.150 nan 0.000 0.442 155 K N -0.187 120.028 120.400 -0.309 0.000 2.057 155 K HA -0.070 4.250 4.320 0.000 0.000 0.206 155 K C 1.837 178.324 176.600 -0.188 0.000 1.050 155 K CA 1.496 57.374 56.287 -0.682 0.000 0.935 155 K CB -0.315 31.705 32.500 -0.801 0.000 0.715 155 K HN 0.485 nan 8.250 nan 0.000 0.439 156 I N 1.217 121.713 120.570 -0.122 0.000 2.163 156 I HA -0.283 3.887 4.170 0.000 0.000 0.243 156 I C 2.515 178.655 176.117 0.037 0.000 1.085 156 I CA 1.246 62.524 61.300 -0.038 0.000 1.347 156 I CB -0.472 37.511 38.000 -0.029 0.000 1.044 156 I HN 0.286 nan 8.210 nan 0.000 0.408 157 A N 0.802 123.665 122.820 0.072 0.000 1.948 157 A HA -0.228 4.092 4.320 0.000 0.000 0.220 157 A C 2.532 180.173 177.584 0.094 0.000 1.177 157 A CA 2.094 54.181 52.037 0.084 0.000 0.636 157 A CB -0.784 18.269 19.000 0.088 0.000 0.815 157 A HN 0.471 nan 8.150 nan 0.000 0.449 158 A N 0.036 122.938 122.820 0.136 0.000 1.855 158 A HA -0.166 4.154 4.320 0.000 0.000 0.215 158 A C 1.771 179.427 177.584 0.120 0.000 1.191 158 A CA 1.737 53.878 52.037 0.173 0.000 0.613 158 A CB -0.658 18.567 19.000 0.375 0.000 0.829 158 A HN 0.453 nan 8.150 nan 0.000 0.442 159 D N -0.156 120.304 120.400 0.100 0.000 2.190 159 D HA -0.176 4.464 4.640 0.000 0.000 0.200 159 D C 1.903 178.239 176.300 0.060 0.000 0.992 159 D CA 1.460 55.504 54.000 0.074 0.000 0.854 159 D CB -0.354 40.470 40.800 0.040 0.000 0.936 159 D HN 0.521 nan 8.370 nan 0.000 0.462 160 M N -0.209 119.423 119.600 0.054 0.000 2.419 160 M HA 0.009 4.490 4.480 0.000 0.000 0.264 160 M C 1.808 178.132 176.300 0.039 0.000 1.082 160 M CA 0.798 56.123 55.300 0.042 0.000 1.119 160 M CB 0.208 32.831 32.600 0.039 0.000 1.398 160 M HN -0.067 nan 8.290 nan 0.000 0.453 161 A N -0.004 122.845 122.820 0.048 0.000 2.348 161 A HA 0.162 4.483 4.320 0.000 0.000 0.224 161 A C 0.458 178.056 177.584 0.024 0.000 1.227 161 A CA -0.229 51.830 52.037 0.036 0.000 0.885 161 A CB -0.014 19.015 19.000 0.047 0.000 0.933 161 A HN 0.242 nan 8.150 nan 0.000 0.506 162 K N 1.721 122.146 120.400 0.042 0.000 2.382 162 K HA 0.275 4.595 4.320 0.000 0.000 0.275 162 K C -2.276 174.303 176.600 -0.035 0.000 1.009 162 K CA -0.988 55.326 56.287 0.044 0.000 0.970 162 K CB 0.513 33.088 32.500 0.126 0.000 0.934 162 K HN 0.314 nan 8.250 nan 0.000 0.479 163 P HA 0.117 nan 4.420 nan 0.000 0.292 163 P C -0.862 176.393 177.300 -0.076 0.000 1.304 163 P CA -0.614 62.418 63.100 -0.113 0.000 0.848 163 P CB 0.427 31.898 31.700 -0.381 0.000 1.260 164 N N -1.154 117.536 118.700 -0.018 0.000 2.700 164 N HA -0.152 4.588 4.740 0.000 0.000 0.265 164 N C -0.150 175.342 175.510 -0.030 0.000 0.975 164 N CA 1.255 54.292 53.050 -0.022 0.000 0.800 164 N CB -1.271 37.205 38.487 -0.019 0.000 0.908 164 N HN 0.768 nan 8.380 nan 0.000 0.551 165 G N -0.239 108.550 108.800 -0.020 0.000 3.105 165 G HA2 0.805 4.765 3.960 0.000 0.000 0.277 165 G HA3 0.805 4.765 3.960 0.000 0.000 0.277 165 G C -1.058 173.839 174.900 -0.005 0.000 1.375 165 G CA -0.490 44.606 45.100 -0.008 0.000 0.962 165 G HN 0.529 nan 8.290 nan 0.000 0.541 166 I N -0.399 120.189 120.570 0.029 0.000 2.715 166 I HA 0.567 4.738 4.170 0.000 0.000 0.288 166 I C -1.638 174.572 176.117 0.155 0.000 1.371 166 I CA -0.722 60.605 61.300 0.045 0.000 1.056 166 I CB 2.013 39.969 38.000 -0.073 0.000 1.339 166 I HN 0.620 nan 8.210 nan 0.000 0.425 167 K N 6.240 126.725 120.400 0.142 0.000 2.508 167 K HA 0.765 5.086 4.320 0.000 0.000 0.260 167 K C -2.173 174.483 176.600 0.094 0.000 0.949 167 K CA -0.607 55.758 56.287 0.131 0.000 0.834 167 K CB 2.562 35.105 32.500 0.072 0.000 1.365 167 K HN 0.365 nan 8.250 nan 0.000 0.437 168 V N 4.538 124.465 119.914 0.022 0.000 2.495 168 V HA 0.463 4.583 4.120 0.000 0.000 0.298 168 V C -0.412 175.581 176.094 -0.169 0.000 1.031 168 V CA -0.731 61.502 62.300 -0.111 0.000 0.871 168 V CB 1.549 33.270 31.823 -0.170 0.000 0.988 168 V HN 0.668 nan 8.190 nan 0.000 0.432 169 I N 4.561 125.004 120.570 -0.212 0.000 2.388 169 I HA 0.272 4.443 4.170 0.000 0.000 0.281 169 I C 0.032 175.981 176.117 -0.279 0.000 1.046 169 I CA -0.586 60.612 61.300 -0.170 0.000 1.187 169 I CB 1.063 39.020 38.000 -0.071 0.000 1.351 169 I HN 0.789 nan 8.210 nan 0.000 0.472 170 D N 2.964 123.209 120.400 -0.259 0.000 2.363 170 D HA 0.004 4.645 4.640 0.000 0.000 0.240 170 D C 0.657 176.942 176.300 -0.025 0.000 1.236 170 D CA -0.356 53.568 54.000 -0.126 0.000 0.927 170 D CB 0.882 41.702 40.800 0.033 0.000 1.150 170 D HN 0.299 nan 8.370 nan 0.000 0.458 171 D N -0.063 120.407 120.400 0.116 0.000 2.190 171 D HA -0.180 4.460 4.640 0.000 0.000 0.200 171 D C 1.484 177.742 176.300 -0.070 0.000 0.992 171 D CA 1.308 55.303 54.000 -0.008 0.000 0.854 171 D CB -0.180 40.632 40.800 0.020 0.000 0.936 171 D HN 0.637 nan 8.370 nan 0.000 0.462 172 E N 0.241 120.421 120.200 -0.034 0.000 2.107 172 E HA -0.107 4.243 4.350 0.000 0.000 0.191 172 E C 1.867 178.421 176.600 -0.077 0.000 0.982 172 E CA 0.512 56.883 56.400 -0.049 0.000 0.809 172 E CB -0.014 29.673 29.700 -0.022 0.000 0.756 172 E HN 0.345 nan 8.360 nan 0.000 0.459 173 E N 0.684 120.830 120.200 -0.089 0.000 2.274 173 E HA -0.109 4.241 4.350 0.000 0.000 0.194 173 E C 1.877 178.381 176.600 -0.160 0.000 0.996 173 E CA 0.314 56.653 56.400 -0.101 0.000 0.840 173 E CB 0.325 29.971 29.700 -0.091 0.000 0.772 173 E HN 0.036 nan 8.360 nan 0.000 0.491 174 V N 1.640 121.402 119.914 -0.254 0.000 2.343 174 V HA -0.256 3.864 4.120 0.000 0.000 0.247 174 V C 2.255 178.171 176.094 -0.296 0.000 1.051 174 V CA 1.552 63.571 62.300 -0.468 0.000 1.036 174 V CB -0.413 31.027 31.823 -0.638 0.000 0.654 174 V HN 0.197 nan 8.190 nan 0.000 0.451 175 K N 0.318 120.605 120.400 -0.189 0.000 2.074 175 K HA -0.222 4.098 4.320 0.000 0.000 0.209 175 K C 2.196 178.750 176.600 -0.077 0.000 1.048 175 K CA 1.711 57.931 56.287 -0.113 0.000 0.926 175 K CB -0.581 31.870 32.500 -0.082 0.000 0.713 175 K HN 0.431 nan 8.250 nan 0.000 0.444 176 R N 1.058 121.514 120.500 -0.072 0.000 2.081 176 R HA -0.044 4.296 4.340 0.000 0.000 0.235 176 R C 2.424 178.708 176.300 -0.027 0.000 1.131 176 R CA 1.003 57.077 56.100 -0.043 0.000 0.960 176 R CB -0.210 30.066 30.300 -0.041 0.000 0.856 176 R HN 0.112 nan 8.270 nan 0.000 0.436 177 L N 0.569 121.773 121.223 -0.031 0.000 2.093 177 L HA -0.122 4.218 4.340 0.000 0.000 0.208 177 L C 2.418 179.323 176.870 0.058 0.000 1.085 177 L CA 0.945 55.803 54.840 0.029 0.000 0.755 177 L CB -0.300 41.809 42.059 0.083 0.000 0.904 177 L HN 0.263 nan 8.230 nan 0.000 0.435 178 I N -0.338 120.252 120.570 0.034 0.000 2.530 178 I HA -0.309 3.861 4.170 0.000 0.000 0.257 178 I C 2.681 178.814 176.117 0.027 0.000 1.179 178 I CA 1.296 62.629 61.300 0.056 0.000 1.440 178 I CB -0.239 37.773 38.000 0.019 0.000 1.087 178 I HN 0.308 nan 8.210 nan 0.000 0.440 179 R N 0.143 120.649 120.500 0.011 0.000 2.225 179 R HA -0.019 4.321 4.340 0.000 0.000 0.194 179 R C 2.090 178.393 176.300 0.006 0.000 0.949 179 R CA 0.307 56.410 56.100 0.004 0.000 1.088 179 R CB 0.237 30.534 30.300 -0.004 0.000 1.106 179 R HN 0.021 nan 8.270 nan 0.000 0.566 180 E N 0.690 120.895 120.200 0.007 0.000 2.051 180 E HA -0.046 4.304 4.350 0.000 0.000 0.189 180 E C -0.040 176.568 176.600 0.013 0.000 0.979 180 E CA 0.359 56.763 56.400 0.007 0.000 0.803 180 E CB -0.050 29.653 29.700 0.004 0.000 0.761 180 E HN 0.099 nan 8.360 nan 0.000 0.451 181 L N 2.036 123.274 121.223 0.025 0.000 2.525 181 L HA -0.001 4.339 4.340 0.000 0.000 0.278 181 L C -0.167 176.710 176.870 0.011 0.000 1.218 181 L CA 0.527 55.383 54.840 0.026 0.000 0.878 181 L CB 0.475 42.565 42.059 0.052 0.000 1.127 181 L HN 0.041 nan 8.230 nan 0.000 0.492 182 D N 3.936 124.339 120.400 0.004 0.000 2.371 182 D HA -0.071 4.569 4.640 0.000 0.000 0.256 182 D C 1.301 177.594 176.300 -0.011 0.000 1.193 182 D CA -0.087 53.911 54.000 -0.003 0.000 0.881 182 D CB 0.849 41.647 40.800 -0.004 0.000 1.143 182 D HN 0.667 nan 8.370 nan 0.000 0.473 183 I N 4.878 125.441 120.570 -0.012 0.000 2.315 183 I HA -0.293 3.877 4.170 0.000 0.000 0.251 183 I C 2.117 178.222 176.117 -0.020 0.000 1.125 183 I CA 1.695 62.984 61.300 -0.019 0.000 1.392 183 I CB -0.034 37.958 38.000 -0.013 0.000 1.065 183 I HN 0.555 nan 8.210 nan 0.000 0.424 184 A N -0.818 121.993 122.820 -0.016 0.000 2.121 184 A HA -0.155 4.166 4.320 0.000 0.000 0.218 184 A C 1.745 179.316 177.584 -0.021 0.000 1.154 184 A CA 1.642 53.670 52.037 -0.016 0.000 0.679 184 A CB -0.573 18.419 19.000 -0.013 0.000 0.795 184 A HN 0.454 nan 8.150 nan 0.000 0.458 185 D N -0.413 119.972 120.400 -0.024 0.000 2.328 185 D HA 0.142 4.782 4.640 0.000 0.000 0.226 185 D C -0.062 176.206 176.300 -0.054 0.000 1.066 185 D CA 0.237 54.219 54.000 -0.030 0.000 0.861 185 D CB 0.243 41.031 40.800 -0.020 0.000 0.912 185 D HN 0.147 nan 8.370 nan 0.000 0.521 186 V N 2.440 122.318 119.914 -0.060 0.000 2.461 186 V HA 0.164 4.284 4.120 0.000 0.000 0.275 186 V C -2.028 174.034 176.094 -0.052 0.000 1.047 186 V CA -1.669 60.576 62.300 -0.093 0.000 0.955 186 V CB 1.323 33.089 31.823 -0.095 0.000 0.988 186 V HN -0.119 nan 8.190 nan 0.000 0.471 187 P HA 0.162 nan 4.420 nan 0.000 0.262 187 P C 0.922 178.205 177.300 -0.028 0.000 1.182 187 P CA 1.506 64.574 63.100 -0.055 0.000 0.761 187 P CB 0.473 32.121 31.700 -0.086 0.000 0.795 188 G N 2.975 111.733 108.800 -0.069 0.000 2.175 188 G HA2 -0.185 3.775 3.960 0.000 0.000 0.244 188 G HA3 -0.185 3.775 3.960 0.000 0.000 0.244 188 G C 0.082 174.944 174.900 -0.062 0.000 0.982 188 G CA -0.514 44.515 45.100 -0.117 0.000 0.641 188 G HN 0.488 nan 8.290 nan 0.000 0.527 189 I N 2.629 123.185 120.570 -0.024 0.000 2.442 189 I HA 0.462 4.632 4.170 0.000 0.000 0.279 189 I C 1.268 177.372 176.117 -0.022 0.000 1.081 189 I CA -0.249 61.044 61.300 -0.012 0.000 1.197 189 I CB 0.046 38.049 38.000 0.004 0.000 1.394 189 I HN 0.152 nan 8.210 nan 0.000 0.488 190 G N 4.065 112.849 108.800 -0.027 0.000 2.563 190 G HA2 0.147 4.107 3.960 0.000 0.000 0.283 190 G HA3 0.147 4.107 3.960 0.000 0.000 0.283 190 G C 0.952 175.839 174.900 -0.021 0.000 1.309 190 G CA -0.407 44.678 45.100 -0.026 0.000 1.022 190 G HN 0.512 nan 8.290 nan 0.000 0.501 191 N N -0.393 118.295 118.700 -0.020 0.000 2.091 191 N HA -0.169 4.571 4.740 0.000 0.000 0.193 191 N C 2.167 177.668 175.510 -0.016 0.000 1.021 191 N CA 1.109 54.149 53.050 -0.017 0.000 0.862 191 N CB -0.189 38.288 38.487 -0.016 0.000 1.018 191 N HN 0.312 nan 8.380 nan 0.000 0.429 192 I N 1.490 122.049 120.570 -0.018 0.000 2.179 192 I HA -0.180 3.990 4.170 0.000 0.000 0.242 192 I C 2.158 178.264 176.117 -0.018 0.000 1.088 192 I CA 1.314 62.603 61.300 -0.018 0.000 1.357 192 I CB -1.699 36.289 38.000 -0.021 0.000 1.051 192 I HN 0.124 nan 8.210 nan 0.000 0.409 193 T N 1.387 115.930 114.554 -0.018 0.000 2.777 193 T HA -0.063 4.287 4.350 0.000 0.000 0.266 193 T C 2.092 176.785 174.700 -0.011 0.000 1.040 193 T CA 1.383 63.474 62.100 -0.015 0.000 1.141 193 T CB -0.357 68.503 68.868 -0.013 0.000 0.868 193 T HN 0.436 nan 8.240 nan 0.000 0.444 194 A N 1.884 124.697 122.820 -0.012 0.000 1.917 194 A HA -0.209 4.111 4.320 0.000 0.000 0.219 194 A C 2.337 179.915 177.584 -0.010 0.000 1.182 194 A CA 1.546 53.577 52.037 -0.010 0.000 0.633 194 A CB -0.435 18.558 19.000 -0.011 0.000 0.819 194 A HN 0.344 nan 8.150 nan 0.000 0.448 195 E N -0.024 120.169 120.200 -0.011 0.000 2.015 195 E HA -0.145 4.205 4.350 0.000 0.000 0.191 195 E C 2.002 178.595 176.600 -0.012 0.000 0.991 195 E CA 1.292 57.685 56.400 -0.011 0.000 0.802 195 E CB -0.435 29.258 29.700 -0.012 0.000 0.759 195 E HN 0.661 nan 8.360 nan 0.000 0.447 196 K N 0.537 120.929 120.400 -0.013 0.000 2.173 196 K HA -0.137 4.183 4.320 0.000 0.000 0.207 196 K C 2.270 178.862 176.600 -0.014 0.000 1.046 196 K CA 0.928 57.206 56.287 -0.015 0.000 0.929 196 K CB -0.175 32.315 32.500 -0.018 0.000 0.720 196 K HN 0.098 nan 8.250 nan 0.000 0.453 197 L N 0.167 121.384 121.223 -0.010 0.000 2.131 197 L HA -0.110 4.231 4.340 0.000 0.000 0.206 197 L C 2.344 179.210 176.870 -0.007 0.000 1.087 197 L CA 0.666 55.502 54.840 -0.008 0.000 0.767 197 L CB -0.180 41.877 42.059 -0.004 0.000 0.917 197 L HN 0.009 nan 8.230 nan 0.000 0.441 198 K N 0.992 121.387 120.400 -0.008 0.000 1.991 198 K HA -0.179 4.141 4.320 0.000 0.000 0.212 198 K C 2.011 178.606 176.600 -0.007 0.000 1.049 198 K CA 1.611 57.894 56.287 -0.007 0.000 0.932 198 K CB -0.110 32.385 32.500 -0.007 0.000 0.717 198 K HN 0.044 nan 8.250 nan 0.000 0.441 199 K N 0.106 120.500 120.400 -0.009 0.000 2.127 199 K HA -0.165 4.155 4.320 0.000 0.000 0.208 199 K C 2.016 178.610 176.600 -0.010 0.000 1.047 199 K CA 1.569 57.850 56.287 -0.010 0.000 0.927 199 K CB -0.273 32.220 32.500 -0.011 0.000 0.716 199 K HN 0.167 nan 8.250 nan 0.000 0.450 200 L N -0.612 120.605 121.223 -0.010 0.000 2.376 200 L HA -0.056 4.284 4.340 0.000 0.000 0.219 200 L C 1.277 178.143 176.870 -0.006 0.000 1.133 200 L CA 0.871 55.705 54.840 -0.010 0.000 0.816 200 L CB -0.147 41.905 42.059 -0.012 0.000 0.933 200 L HN 0.576 nan 8.230 nan 0.000 0.449 201 G N 0.235 109.032 108.800 -0.005 0.000 2.148 201 G HA2 -0.215 3.745 3.960 0.000 0.000 0.203 201 G HA3 -0.215 3.745 3.960 0.000 0.000 0.203 201 G C -0.166 174.733 174.900 -0.002 0.000 0.993 201 G CA -0.502 44.597 45.100 -0.003 0.000 0.661 201 G HN 0.140 nan 8.290 nan 0.000 0.518 202 I N 1.311 121.880 120.570 -0.002 0.000 2.312 202 I HA 0.472 4.642 4.170 0.000 0.000 0.290 202 I C 0.623 176.738 176.117 -0.003 0.000 1.008 202 I CA -0.645 60.654 61.300 -0.001 0.000 1.226 202 I CB 1.612 39.612 38.000 0.000 0.000 1.371 202 I HN 0.082 nan 8.210 nan 0.000 0.468 203 N N 3.936 122.635 118.700 -0.003 0.000 2.211 203 N HA 0.185 4.925 4.740 0.000 0.000 0.216 203 N C -0.399 175.109 175.510 -0.003 0.000 1.240 203 N CA 0.009 53.057 53.050 -0.003 0.000 0.895 203 N CB 0.609 39.094 38.487 -0.003 0.000 1.102 203 N HN 0.281 nan 8.380 nan 0.000 0.498 204 K N 0.259 120.658 120.400 -0.002 0.000 2.435 204 K HA 0.342 4.663 4.320 0.000 0.000 0.251 204 K C 0.588 177.186 176.600 -0.002 0.000 0.954 204 K CA -0.611 55.676 56.287 -0.001 0.000 0.820 204 K CB 2.053 34.554 32.500 0.002 0.000 1.292 204 K HN -0.133 nan 8.250 nan 0.000 0.436 205 L N 1.023 122.244 121.223 -0.003 0.000 2.013 205 L HA -0.242 4.099 4.340 0.000 0.000 0.212 205 L C 2.337 179.206 176.870 -0.001 0.000 1.073 205 L CA 1.384 56.218 54.840 -0.010 0.000 0.753 205 L CB -0.342 41.717 42.059 -0.000 0.000 0.890 205 L HN 0.490 nan 8.230 nan 0.000 0.432 206 V N 0.252 120.170 119.914 0.006 0.000 2.370 206 V HA -0.361 3.760 4.120 0.000 0.000 0.252 206 V C 1.967 178.064 176.094 0.006 0.000 1.068 206 V CA 2.430 64.733 62.300 0.006 0.000 1.061 206 V CB -0.444 31.381 31.823 0.004 0.000 0.656 206 V HN 0.526 nan 8.190 nan 0.000 0.455 207 D N 0.073 120.476 120.400 0.005 0.000 2.265 207 D HA -0.141 4.499 4.640 0.000 0.000 0.208 207 D C 2.231 178.538 176.300 0.011 0.000 0.977 207 D CA 1.836 55.840 54.000 0.006 0.000 0.871 207 D CB -0.416 40.386 40.800 0.004 0.000 0.925 207 D HN 0.769 nan 8.370 nan 0.000 0.485 208 T N -1.403 113.159 114.554 0.013 0.000 3.007 208 T HA -0.029 4.321 4.350 0.000 0.000 0.270 208 T C 2.171 176.892 174.700 0.035 0.000 1.107 208 T CA 0.329 62.445 62.100 0.025 0.000 1.118 208 T CB -0.337 68.546 68.868 0.026 0.000 0.889 208 T HN 0.149 nan 8.240 nan 0.000 0.506 209 L N 1.705 122.943 121.223 0.025 0.000 2.240 209 L HA 0.064 4.405 4.340 0.000 0.000 0.211 209 L C 2.657 179.543 176.870 0.026 0.000 1.106 209 L CA 1.123 55.978 54.840 0.025 0.000 0.793 209 L CB -0.383 41.685 42.059 0.014 0.000 0.927 209 L HN 0.415 nan 8.230 nan 0.000 0.446 210 S N -1.178 114.535 115.700 0.021 0.000 2.605 210 S HA 0.246 4.716 4.470 0.000 0.000 0.217 210 S C 0.645 175.258 174.600 0.022 0.000 0.958 210 S CA -0.286 57.925 58.200 0.019 0.000 0.919 210 S CB -0.026 63.181 63.200 0.012 0.000 0.780 210 S HN 0.017 nan 8.310 nan 0.000 0.507 211 I N 1.855 122.443 120.570 0.030 0.000 2.707 211 I HA 0.490 4.660 4.170 0.000 0.000 0.309 211 I C 0.132 176.280 176.117 0.051 0.000 1.001 211 I CA -0.895 60.423 61.300 0.030 0.000 1.129 211 I CB 1.183 39.197 38.000 0.023 0.000 1.308 211 I HN 0.099 nan 8.210 nan 0.000 0.466 212 E N 2.382 122.609 120.200 0.046 0.000 2.259 212 E HA 0.082 4.432 4.350 0.000 0.000 0.281 212 E C 0.505 177.163 176.600 0.096 0.000 1.027 212 E CA -0.376 56.069 56.400 0.075 0.000 0.838 212 E CB 1.024 30.754 29.700 0.051 0.000 1.066 212 E HN 0.425 nan 8.360 nan 0.000 0.401 213 F N 4.279 124.231 119.950 0.004 0.000 2.037 213 F HA -0.353 4.173 4.527 -0.002 0.000 0.296 213 F C 1.389 177.192 175.800 0.006 0.000 1.132 213 F CA 2.512 60.516 58.000 0.007 0.000 1.211 213 F CB -0.234 38.771 39.000 0.008 0.000 0.951 213 F HN 0.502 nan 8.300 nan 0.000 0.503 214 D N -0.073 120.236 120.400 -0.152 0.000 2.200 214 D HA -0.282 4.358 4.640 0.000 0.000 0.192 214 D C 2.253 178.408 176.300 -0.242 0.000 1.008 214 D CA 2.160 56.010 54.000 -0.249 0.000 0.872 214 D CB -0.327 40.448 40.800 -0.041 0.000 0.923 214 D HN 0.390 nan 8.370 nan 0.000 0.447 215 K N 0.078 120.393 120.400 -0.141 0.000 2.001 215 K HA -0.086 4.234 4.320 0.000 0.000 0.208 215 K C 2.080 178.596 176.600 -0.140 0.000 1.048 215 K CA 0.623 56.847 56.287 -0.106 0.000 0.932 215 K CB -0.249 32.220 32.500 -0.052 0.000 0.715 215 K HN 0.104 nan 8.250 nan 0.000 0.437 216 L N 1.717 122.850 121.223 -0.151 0.000 2.127 216 L HA -0.215 4.125 4.340 0.000 0.000 0.211 216 L C 2.251 178.990 176.870 -0.217 0.000 1.089 216 L CA 1.817 56.575 54.840 -0.136 0.000 0.757 216 L CB -0.518 41.499 42.059 -0.069 0.000 0.899 216 L HN 0.321 nan 8.230 nan 0.000 0.434 217 K N -0.525 119.623 120.400 -0.420 0.000 2.025 217 K HA -0.113 4.208 4.320 0.000 0.000 0.207 217 K C 1.912 178.376 176.600 -0.227 0.000 1.049 217 K CA 1.323 57.346 56.287 -0.441 0.000 0.933 217 K CB -0.283 31.758 32.500 -0.766 0.000 0.714 217 K HN 0.383 nan 8.250 nan 0.000 0.438 218 G N 0.692 109.376 108.800 -0.193 0.000 2.471 218 G HA2 -0.175 3.785 3.960 0.000 0.000 0.219 218 G HA3 -0.175 3.785 3.960 0.000 0.000 0.219 218 G C 1.389 176.238 174.900 -0.085 0.000 1.125 218 G CA 0.316 45.346 45.100 -0.116 0.000 0.775 218 G HN 0.176 nan 8.290 nan 0.000 0.548 219 M N 0.242 119.790 119.600 -0.087 0.000 2.357 219 M HA 0.267 4.747 4.480 0.000 0.000 0.266 219 M C 2.258 178.528 176.300 -0.050 0.000 1.095 219 M CA 0.883 56.148 55.300 -0.060 0.000 1.156 219 M CB -0.146 32.422 32.600 -0.052 0.000 1.365 219 M HN 0.499 nan 8.290 nan 0.000 0.447 220 I N -3.507 117.030 120.570 -0.055 0.000 4.338 220 I HA 0.519 4.690 4.170 0.000 0.000 0.329 220 I C 0.389 176.485 176.117 -0.035 0.000 1.378 220 I CA -0.141 61.138 61.300 -0.036 0.000 1.170 220 I CB 0.202 38.192 38.000 -0.017 0.000 1.206 220 I HN 0.256 nan 8.210 nan 0.000 0.432 221 G N 2.407 111.174 108.800 -0.054 0.000 2.719 221 G HA2 -0.220 3.740 3.960 0.000 0.000 0.686 221 G HA3 -0.220 3.740 3.960 0.000 0.000 0.686 221 G C 0.141 175.023 174.900 -0.030 0.000 1.201 221 G CA 0.169 45.242 45.100 -0.043 0.000 0.768 221 G HN 0.512 nan 8.290 nan 0.000 0.629 222 E N 0.778 120.970 120.200 -0.012 0.000 2.038 222 E HA -0.136 4.214 4.350 0.000 0.000 0.195 222 E C 2.814 179.492 176.600 0.130 0.000 1.000 222 E CA 2.300 58.741 56.400 0.069 0.000 0.803 222 E CB -0.224 29.538 29.700 0.104 0.000 0.750 222 E HN 1.213 nan 8.360 nan 0.000 0.448 223 A N 1.067 123.934 122.820 0.080 0.000 1.883 223 A HA -0.236 4.084 4.320 0.000 0.000 0.217 223 A C 2.150 179.796 177.584 0.103 0.000 1.186 223 A CA 2.080 54.163 52.037 0.078 0.000 0.624 223 A CB -0.519 18.494 19.000 0.022 0.000 0.822 223 A HN 0.178 nan 8.150 nan 0.000 0.444 224 K N -0.304 120.138 120.400 0.069 0.000 2.288 224 K HA 0.137 4.457 4.320 0.000 0.000 0.201 224 K C 1.856 178.559 176.600 0.172 0.000 1.048 224 K CA 1.130 57.477 56.287 0.099 0.000 0.956 224 K CB -0.315 32.207 32.500 0.035 0.000 0.746 224 K HN 0.387 nan 8.250 nan 0.000 0.461 225 A N 0.925 123.837 122.820 0.153 0.000 1.840 225 A HA -0.120 4.200 4.320 0.000 0.000 0.214 225 A C 1.821 179.562 177.584 0.262 0.000 1.198 225 A CA 1.527 53.680 52.037 0.193 0.000 0.608 225 A CB -0.369 18.740 19.000 0.182 0.000 0.839 225 A HN 0.272 nan 8.150 nan 0.000 0.443 226 K N -1.524 119.049 120.400 0.288 0.000 2.147 226 K HA -0.165 4.156 4.320 0.000 0.000 0.205 226 K C 1.940 178.660 176.600 0.200 0.000 1.049 226 K CA 1.632 58.044 56.287 0.207 0.000 0.936 226 K CB -0.393 32.204 32.500 0.162 0.000 0.722 226 K HN 0.614 nan 8.250 nan 0.000 0.446 227 Y N 1.819 122.172 120.300 0.089 0.000 2.070 227 Y HA -0.219 4.332 4.550 0.002 0.000 0.280 227 Y C 1.788 177.703 175.900 0.025 0.000 1.148 227 Y CA 1.456 59.598 58.100 0.070 0.000 1.125 227 Y CB -0.385 38.087 38.460 0.019 0.000 0.975 227 Y HN -0.092 nan 8.280 nan 0.000 0.492 228 L N -0.239 120.958 121.223 -0.043 0.000 2.083 228 L HA -0.224 4.116 4.340 0.000 0.000 0.209 228 L C 2.490 179.302 176.870 -0.098 0.000 1.083 228 L CA 1.494 56.224 54.840 -0.182 0.000 0.752 228 L CB -0.559 41.488 42.059 -0.021 0.000 0.899 228 L HN 0.324 nan 8.230 nan 0.000 0.433 229 I N -0.944 119.631 120.570 0.008 0.000 2.361 229 I HA -0.261 3.909 4.170 0.000 0.000 0.251 229 I C 2.583 178.704 176.117 0.007 0.000 1.133 229 I CA 0.875 62.190 61.300 0.025 0.000 1.413 229 I CB -0.190 37.849 38.000 0.064 0.000 1.073 229 I HN 0.175 nan 8.210 nan 0.000 0.424 230 S N 0.945 116.653 115.700 0.014 0.000 2.356 230 S HA -0.119 4.351 4.470 0.000 0.000 0.223 230 S C 2.000 176.629 174.600 0.049 0.000 1.032 230 S CA 1.271 59.505 58.200 0.057 0.000 1.005 230 S CB -0.325 62.971 63.200 0.161 0.000 0.867 230 S HN 0.327 nan 8.310 nan 0.000 0.449 231 L N 1.052 122.233 121.223 -0.070 0.000 2.083 231 L HA -0.144 4.196 4.340 0.000 0.000 0.209 231 L C 2.733 179.626 176.870 0.038 0.000 1.083 231 L CA 1.163 55.971 54.840 -0.054 0.000 0.752 231 L CB -0.643 41.209 42.059 -0.345 0.000 0.899 231 L HN 0.316 nan 8.230 nan 0.000 0.433 232 A N 0.195 123.009 122.820 -0.011 0.000 1.858 232 A HA -0.193 4.127 4.320 0.000 0.000 0.216 232 A C 2.291 179.886 177.584 0.018 0.000 1.190 232 A CA 1.424 53.467 52.037 0.010 0.000 0.617 232 A CB -0.483 18.517 19.000 -0.001 0.000 0.827 232 A HN 0.323 nan 8.150 nan 0.000 0.443 233 R N -0.673 119.837 120.500 0.016 0.000 2.339 233 R HA -0.034 4.306 4.340 0.000 0.000 0.199 233 R C -0.086 176.223 176.300 0.015 0.000 1.018 233 R CA 0.642 56.749 56.100 0.011 0.000 1.036 233 R CB -0.182 30.123 30.300 0.007 0.000 0.899 233 R HN 0.551 nan 8.270 nan 0.000 0.473 234 D N 1.266 121.688 120.400 0.036 0.000 2.705 234 D HA -0.172 4.468 4.640 0.000 0.000 0.240 234 D C -0.630 175.696 176.300 0.043 0.000 1.137 234 D CA 0.935 54.958 54.000 0.038 0.000 0.677 234 D CB -0.914 39.870 40.800 -0.025 0.000 1.049 234 D HN 0.503 nan 8.370 nan 0.000 0.427 235 E N -0.244 120.001 120.200 0.076 0.000 2.810 235 E HA 0.027 4.377 4.350 0.000 0.000 0.214 235 E C -0.256 176.394 176.600 0.084 0.000 0.980 235 E CA -0.528 55.905 56.400 0.055 0.000 1.159 235 E CB 0.547 30.263 29.700 0.027 0.000 1.047 235 E HN 0.353 nan 8.360 nan 0.000 0.484 236 Y N 1.801 122.115 120.300 0.022 0.000 2.436 236 Y HA 0.166 4.715 4.550 -0.001 0.000 0.336 236 Y C 0.170 176.097 175.900 0.044 0.000 1.049 236 Y CA 0.217 58.330 58.100 0.021 0.000 1.294 236 Y CB 0.347 38.806 38.460 -0.002 0.000 1.179 236 Y HN -0.105 nan 8.280 nan 0.000 0.520 237 N N 5.053 123.456 118.700 -0.495 0.000 2.628 237 N HA -0.003 4.737 4.740 0.000 0.000 0.299 237 N C -1.042 174.223 175.510 -0.408 0.000 1.834 237 N CA -0.194 52.666 53.050 -0.317 0.000 0.871 237 N CB 0.396 38.814 38.487 -0.115 0.000 1.377 237 N HN 0.710 nan 8.380 nan 0.000 0.493 238 E N 2.383 122.124 120.200 -0.766 0.000 2.415 238 E HA 0.085 4.435 4.350 0.000 0.000 0.263 238 E C -2.071 174.398 176.600 -0.219 0.000 0.995 238 E CA -0.784 55.345 56.400 -0.452 0.000 0.915 238 E CB 1.066 30.514 29.700 -0.420 0.000 0.951 238 E HN 0.249 nan 8.360 nan 0.000 0.449 239 P HA 0.229 nan 4.420 nan 0.000 0.279 239 P C -0.370 176.895 177.300 -0.059 0.000 1.252 239 P CA -0.538 62.520 63.100 -0.071 0.000 0.811 239 P CB 0.775 32.446 31.700 -0.048 0.000 1.035 240 I N 2.014 122.571 120.570 -0.022 0.000 2.371 240 I HA 0.359 4.529 4.170 0.000 0.000 0.290 240 I C 0.991 177.117 176.117 0.016 0.000 1.028 240 I CA 0.243 61.545 61.300 0.003 0.000 1.345 240 I CB -0.160 37.876 38.000 0.060 0.000 1.407 240 I HN 0.274 nan 8.210 nan 0.000 0.501 241 R N 3.770 124.282 120.500 0.020 0.000 2.626 241 R HA 0.372 4.712 4.340 0.000 0.000 0.274 241 R C -1.286 175.037 176.300 0.038 0.000 1.031 241 R CA -0.584 55.531 56.100 0.024 0.000 0.898 241 R CB 1.909 32.214 30.300 0.008 0.000 1.222 241 R HN 0.601 nan 8.270 nan 0.000 0.455 242 T N 4.859 119.438 114.554 0.041 0.000 2.793 242 T HA 0.167 4.517 4.350 0.000 0.000 0.289 242 T C 0.440 175.165 174.700 0.042 0.000 0.956 242 T CA 0.315 62.444 62.100 0.047 0.000 1.177 242 T CB 0.028 68.922 68.868 0.044 0.000 0.897 242 T HN 0.196 nan 8.240 nan 0.000 0.533 243 R N 1.859 122.388 120.500 0.049 0.000 2.457 243 R HA 0.652 4.992 4.340 0.000 0.000 0.284 243 R C -0.611 175.719 176.300 0.049 0.000 1.024 243 R CA -0.710 55.416 56.100 0.043 0.000 1.025 243 R CB 1.623 31.951 30.300 0.046 0.000 1.063 243 R HN 0.380 nan 8.270 nan 0.000 0.493 244 V N 2.842 122.785 119.914 0.048 0.000 2.735 244 V HA 0.336 4.457 4.120 0.000 0.000 0.310 244 V C -0.238 175.900 176.094 0.073 0.000 1.061 244 V CA -0.958 61.380 62.300 0.064 0.000 0.913 244 V CB 1.926 33.790 31.823 0.069 0.000 1.005 244 V HN 0.704 nan 8.190 nan 0.000 0.428 245 R N 3.635 124.200 120.500 0.107 0.000 2.583 245 R HA 0.089 4.429 4.340 0.000 0.000 0.274 245 R C 0.586 176.957 176.300 0.118 0.000 0.998 245 R CA 0.716 56.898 56.100 0.136 0.000 1.081 245 R CB 0.442 30.862 30.300 0.200 0.000 0.940 245 R HN 0.717 nan 8.270 nan 0.000 0.413 246 K N 0.269 120.659 120.400 -0.016 0.000 2.412 246 K HA 0.184 4.504 4.320 0.000 0.000 0.202 246 K C -0.325 176.016 176.600 -0.433 0.000 1.102 246 K CA 0.102 56.227 56.287 -0.271 0.000 1.027 246 K CB 1.162 33.557 32.500 -0.176 0.000 0.931 246 K HN 0.332 nan 8.250 nan 0.000 0.557 247 S N 0.524 116.171 115.700 -0.089 0.000 2.564 247 S HA 0.573 5.043 4.470 0.000 0.000 0.274 247 S C -1.542 173.203 174.600 0.241 0.000 1.124 247 S CA -0.682 57.544 58.200 0.043 0.000 0.869 247 S CB 1.829 65.028 63.200 -0.003 0.000 1.105 247 S HN -0.016 nan 8.310 nan 0.000 0.472 248 I N 1.964 122.724 120.570 0.316 0.000 2.610 248 I HA 0.698 4.869 4.170 0.000 0.000 0.289 248 I C 0.212 176.479 176.117 0.251 0.000 1.163 248 I CA -0.091 61.368 61.300 0.264 0.000 1.044 248 I CB 1.256 39.405 38.000 0.249 0.000 1.251 248 I HN 0.843 nan 8.210 nan 0.000 0.424 249 G N 4.801 113.706 108.800 0.175 0.000 2.559 249 G HA2 0.741 4.702 3.960 0.000 0.000 0.291 249 G HA3 0.741 4.702 3.960 0.000 0.000 0.291 249 G C -1.827 173.147 174.900 0.123 0.000 1.424 249 G CA -0.757 44.434 45.100 0.152 0.000 0.786 249 G HN 0.545 nan 8.290 nan 0.000 0.485 250 R N -0.859 119.708 120.500 0.112 0.000 2.698 250 R HA 0.801 5.141 4.340 0.000 0.000 0.275 250 R C -1.854 174.491 176.300 0.075 0.000 1.001 250 R CA -0.775 55.386 56.100 0.101 0.000 0.896 250 R CB 1.969 32.346 30.300 0.129 0.000 1.218 250 R HN 0.884 nan 8.270 nan 0.000 0.462 251 I N 4.468 125.075 120.570 0.062 0.000 2.610 251 I HA 0.508 4.679 4.170 0.000 0.000 0.289 251 I C -1.323 174.818 176.117 0.041 0.000 1.163 251 I CA -0.855 60.470 61.300 0.041 0.000 1.044 251 I CB 1.919 39.930 38.000 0.018 0.000 1.251 251 I HN 0.599 nan 8.210 nan 0.000 0.424 252 V N 2.540 122.478 119.914 0.040 0.000 2.975 252 V HA 0.681 4.801 4.120 0.000 0.000 0.318 252 V C -0.019 176.048 176.094 -0.045 0.000 1.077 252 V CA -0.357 61.966 62.300 0.039 0.000 1.000 252 V CB 1.543 33.441 31.823 0.124 0.000 1.066 252 V HN 0.732 nan 8.190 nan 0.000 0.452 253 T N 4.042 118.565 114.554 -0.052 0.000 2.799 253 T HA 0.564 4.914 4.350 0.000 0.000 0.286 253 T C -0.056 174.497 174.700 -0.244 0.000 0.973 253 T CA -0.267 61.760 62.100 -0.123 0.000 1.035 253 T CB 0.901 69.729 68.868 -0.066 0.000 0.932 253 T HN 0.680 nan 8.240 nan 0.000 0.469 254 M N 2.920 122.267 119.600 -0.422 0.000 2.274 254 M HA 0.301 4.782 4.480 0.000 0.000 0.344 254 M C 1.563 177.745 176.300 -0.196 0.000 1.161 254 M CA -0.841 54.053 55.300 -0.678 0.000 1.126 254 M CB 0.903 33.014 32.600 -0.814 0.000 1.522 254 M HN 0.436 nan 8.290 nan 0.000 0.461 255 K N 1.589 121.993 120.400 0.007 0.000 2.127 255 K HA -0.090 4.231 4.320 0.000 0.000 0.208 255 K C 0.324 176.951 176.600 0.044 0.000 1.047 255 K CA 1.576 57.911 56.287 0.080 0.000 0.927 255 K CB -0.012 32.579 32.500 0.151 0.000 0.716 255 K HN 0.640 nan 8.250 nan 0.000 0.450 256 R N 0.146 120.655 120.500 0.016 0.000 2.739 256 R HA 0.249 4.589 4.340 0.000 0.000 0.271 256 R C -0.614 175.670 176.300 -0.027 0.000 1.010 256 R CA -0.875 55.233 56.100 0.014 0.000 0.897 256 R CB 1.206 31.529 30.300 0.038 0.000 1.236 256 R HN -0.019 nan 8.270 nan 0.000 0.466 257 N N 0.551 119.239 118.700 -0.019 0.000 2.415 257 N HA 0.191 4.931 4.740 0.000 0.000 0.248 257 N C -0.362 175.134 175.510 -0.022 0.000 1.271 257 N CA 0.285 53.314 53.050 -0.034 0.000 0.913 257 N CB 1.367 39.842 38.487 -0.020 0.000 1.129 257 N HN 0.510 nan 8.380 nan 0.000 0.444 258 S N -0.388 115.294 115.700 -0.029 0.000 2.615 258 S HA 0.462 4.932 4.470 0.000 0.000 0.268 258 S C -0.607 173.984 174.600 -0.014 0.000 1.146 258 S CA -0.729 57.464 58.200 -0.012 0.000 0.818 258 S CB 1.093 64.293 63.200 -0.000 0.000 1.111 258 S HN 0.612 nan 8.310 nan 0.000 0.465 259 R N 0.482 120.980 120.500 -0.004 0.000 2.539 259 R HA 0.217 4.558 4.340 0.000 0.000 0.342 259 R C -0.506 175.795 176.300 0.002 0.000 0.941 259 R CA -0.299 55.798 56.100 -0.004 0.000 1.146 259 R CB 0.225 30.524 30.300 -0.002 0.000 1.541 259 R HN 0.565 nan 8.270 nan 0.000 0.525 260 N N 1.905 120.609 118.700 0.007 0.000 2.411 260 N HA -0.004 4.736 4.740 0.000 0.000 0.259 260 N C 0.996 176.513 175.510 0.011 0.000 1.103 260 N CA -0.150 52.907 53.050 0.012 0.000 0.954 260 N CB 0.993 39.491 38.487 0.018 0.000 1.085 260 N HN -0.014 nan 8.380 nan 0.000 0.485 261 L N 3.489 124.717 121.223 0.007 0.000 1.997 261 L HA -0.172 4.168 4.340 0.000 0.000 0.216 261 L C 1.668 178.534 176.870 -0.006 0.000 1.074 261 L CA 1.911 56.751 54.840 -0.000 0.000 0.763 261 L CB -0.455 41.611 42.059 0.010 0.000 0.890 261 L HN 0.621 nan 8.230 nan 0.000 0.434 262 E N -0.265 119.941 120.200 0.009 0.000 2.265 262 E HA -0.204 4.146 4.350 0.000 0.000 0.196 262 E C 2.123 178.728 176.600 0.009 0.000 0.996 262 E CA 1.079 57.485 56.400 0.011 0.000 0.832 262 E CB -0.111 29.604 29.700 0.025 0.000 0.756 262 E HN 0.686 nan 8.360 nan 0.000 0.491 263 E N -0.120 120.097 120.200 0.028 0.000 2.170 263 E HA 0.010 4.360 4.350 0.000 0.000 0.191 263 E C 2.067 178.746 176.600 0.131 0.000 0.981 263 E CA 0.317 56.757 56.400 0.067 0.000 0.830 263 E CB 0.123 29.868 29.700 0.074 0.000 0.775 263 E HN 0.249 nan 8.360 nan 0.000 0.470 264 I N 0.948 121.564 120.570 0.076 0.000 2.480 264 I HA -0.173 3.997 4.170 0.000 0.000 0.251 264 I C 2.115 178.237 176.117 0.008 0.000 1.124 264 I CA 0.607 61.966 61.300 0.098 0.000 1.444 264 I CB -0.133 37.867 38.000 -0.001 0.000 1.098 264 I HN -0.038 nan 8.210 nan 0.000 0.428 265 K N 1.145 121.440 120.400 -0.175 0.000 2.015 265 K HA -0.211 4.109 4.320 0.000 0.000 0.216 265 K C -0.322 175.904 176.600 -0.624 0.000 1.052 265 K CA 2.044 57.996 56.287 -0.560 0.000 0.937 265 K CB -1.596 30.583 32.500 -0.535 0.000 0.719 265 K HN 0.229 nan 8.250 nan 0.000 0.446 266 P HA -0.200 nan 4.420 nan 0.000 0.217 266 P C 0.949 178.132 177.300 -0.195 0.000 1.151 266 P CA 1.528 64.511 63.100 -0.194 0.000 0.849 266 P CB -0.069 31.477 31.700 -0.256 0.000 0.787 267 Y N -1.421 118.816 120.300 -0.104 0.000 2.153 267 Y HA -0.096 4.454 4.550 0.001 0.000 0.289 267 Y C 2.334 178.188 175.900 -0.076 0.000 1.127 267 Y CA 0.704 58.769 58.100 -0.059 0.000 1.131 267 Y CB -1.415 37.011 38.460 -0.057 0.000 0.995 267 Y HN -0.160 nan 8.280 nan 0.000 0.505 268 L N -0.581 120.639 121.223 -0.005 0.000 1.990 268 L HA -0.261 4.079 4.340 0.000 0.000 0.213 268 L C 1.993 178.854 176.870 -0.014 0.000 1.072 268 L CA 1.885 56.675 54.840 -0.084 0.000 0.755 268 L CB -1.050 40.863 42.059 -0.244 0.000 0.889 268 L HN 0.094 nan 8.230 nan 0.000 0.432 269 F N -0.069 119.850 119.950 -0.051 0.000 2.171 269 F HA -0.145 4.382 4.527 0.000 0.000 0.300 269 F C 2.794 178.568 175.800 -0.044 0.000 1.090 269 F CA 1.498 59.403 58.000 -0.157 0.000 1.293 269 F CB -1.181 37.841 39.000 0.037 0.000 1.013 269 F HN 0.141 nan 8.300 nan 0.000 0.486 270 R N 0.432 121.050 120.500 0.197 0.000 2.081 270 R HA -0.118 4.223 4.340 0.000 0.000 0.235 270 R C 2.358 178.747 176.300 0.148 0.000 1.131 270 R CA 1.397 57.587 56.100 0.150 0.000 0.960 270 R CB -0.530 29.831 30.300 0.100 0.000 0.856 270 R HN 0.193 nan 8.270 nan 0.000 0.436 271 A N 0.491 123.393 122.820 0.138 0.000 1.902 271 A HA -0.135 4.186 4.320 0.000 0.000 0.217 271 A C 2.158 179.854 177.584 0.187 0.000 1.181 271 A CA 1.463 53.585 52.037 0.141 0.000 0.623 271 A CB -0.504 18.559 19.000 0.105 0.000 0.818 271 A HN 0.362 nan 8.150 nan 0.000 0.443 272 I N -0.493 120.179 120.570 0.170 0.000 2.202 272 I HA -0.199 3.971 4.170 0.000 0.000 0.242 272 I C 2.454 178.750 176.117 0.300 0.000 1.091 272 I CA 1.161 62.610 61.300 0.247 0.000 1.368 272 I CB -0.325 37.663 38.000 -0.020 0.000 1.058 272 I HN 0.281 nan 8.210 nan 0.000 0.410 273 E N 0.922 121.252 120.200 0.215 0.000 2.118 273 E HA -0.235 4.115 4.350 0.000 0.000 0.195 273 E C 2.019 178.775 176.600 0.261 0.000 0.992 273 E CA 1.375 57.914 56.400 0.233 0.000 0.804 273 E CB -0.205 29.607 29.700 0.187 0.000 0.741 273 E HN 0.607 nan 8.360 nan 0.000 0.458 274 E N 0.304 120.645 120.200 0.236 0.000 2.112 274 E HA -0.030 4.320 4.350 0.000 0.000 0.190 274 E C 2.218 178.981 176.600 0.272 0.000 0.979 274 E CA 0.625 57.170 56.400 0.243 0.000 0.814 274 E CB -0.022 29.790 29.700 0.187 0.000 0.762 274 E HN 0.027 nan 8.360 nan 0.000 0.460 275 S N 0.602 116.478 115.700 0.292 0.000 2.383 275 S HA -0.170 4.300 4.470 0.000 0.000 0.229 275 S C 1.745 176.449 174.600 0.175 0.000 1.030 275 S CA 1.094 59.471 58.200 0.295 0.000 1.002 275 S CB -0.320 63.172 63.200 0.486 0.000 0.829 275 S HN 0.309 nan 8.310 nan 0.000 0.467 276 Y N -0.209 120.163 120.300 0.120 0.000 2.200 276 Y HA -0.152 4.398 4.550 0.000 0.000 0.290 276 Y C 2.361 178.296 175.900 0.059 0.000 1.137 276 Y CA 1.550 59.659 58.100 0.014 0.000 1.163 276 Y CB -0.396 38.078 38.460 0.023 0.000 0.988 276 Y HN 0.307 nan 8.280 nan 0.000 0.518 277 Y N 1.131 121.504 120.300 0.123 0.000 2.207 277 Y HA -0.248 4.303 4.550 0.000 0.000 0.287 277 Y C 1.951 177.851 175.900 0.000 0.000 1.156 277 Y CA 1.643 59.778 58.100 0.057 0.000 1.182 277 Y CB -0.361 38.137 38.460 0.064 0.000 0.979 277 Y HN -0.027 nan 8.280 nan 0.000 0.521 278 K N -0.181 120.172 120.400 -0.079 0.000 2.217 278 K HA -0.052 4.268 4.320 0.000 0.000 0.202 278 K C 2.051 178.522 176.600 -0.214 0.000 1.051 278 K CA 0.964 57.139 56.287 -0.186 0.000 0.952 278 K CB -0.205 32.277 32.500 -0.030 0.000 0.736 278 K HN 0.330 nan 8.250 nan 0.000 0.453 279 L N 0.879 121.954 121.223 -0.246 0.000 2.187 279 L HA -0.272 4.068 4.340 0.000 0.000 0.213 279 L C 1.116 177.773 176.870 -0.354 0.000 1.100 279 L CA 1.241 55.854 54.840 -0.378 0.000 0.765 279 L CB -0.524 41.184 42.059 -0.585 0.000 0.904 279 L HN 0.384 nan 8.230 nan 0.000 0.437 280 D N -1.078 119.150 120.400 -0.287 0.000 4.454 280 D HA -0.306 4.334 4.640 0.000 0.000 0.140 280 D C 0.859 177.042 176.300 -0.195 0.000 0.720 280 D CA 2.069 55.925 54.000 -0.240 0.000 1.158 280 D CB -0.685 39.979 40.800 -0.226 0.000 0.598 280 D HN -0.051 nan 8.370 nan 0.000 0.553 281 K N 0.403 120.688 120.400 -0.192 0.000 2.387 281 K HA 0.299 4.620 4.320 0.000 0.000 0.203 281 K C 0.210 176.693 176.600 -0.195 0.000 1.030 281 K CA -0.059 56.137 56.287 -0.152 0.000 1.099 281 K CB 0.465 32.904 32.500 -0.102 0.000 0.863 281 K HN 0.304 nan 8.250 nan 0.000 0.529 282 R N 0.956 121.266 120.500 -0.317 0.000 2.410 282 R HA 0.328 4.668 4.340 0.000 0.000 0.288 282 R C -0.135 175.934 176.300 -0.384 0.000 1.051 282 R CA -0.373 55.474 56.100 -0.421 0.000 1.021 282 R CB 0.814 30.605 30.300 -0.848 0.000 1.032 282 R HN -0.133 nan 8.270 nan 0.000 0.481 283 I N 5.139 125.581 120.570 -0.214 0.000 2.382 283 I HA 0.293 4.463 4.170 0.000 0.000 0.285 283 I C -2.158 173.996 176.117 0.062 0.000 1.007 283 I CA -3.129 58.110 61.300 -0.102 0.000 1.142 283 I CB 1.320 39.307 38.000 -0.021 0.000 1.289 283 I HN 0.392 nan 8.210 nan 0.000 0.453 284 P HA 0.351 nan 4.420 nan 0.000 0.286 284 P C -0.188 177.253 177.300 0.235 0.000 1.261 284 P CA -0.491 62.802 63.100 0.322 0.000 0.821 284 P CB 1.914 33.852 31.700 0.395 0.000 1.013 285 K N 0.533 121.078 120.400 0.241 0.000 2.360 285 K HA 0.346 4.666 4.320 0.000 0.000 0.196 285 K C 0.588 177.352 176.600 0.273 0.000 1.049 285 K CA 0.028 56.439 56.287 0.206 0.000 1.049 285 K CB 0.849 33.439 32.500 0.151 0.000 0.881 285 K HN 0.507 nan 8.250 nan 0.000 0.542 286 A N 1.644 124.633 122.820 0.281 0.000 2.365 286 A HA 0.681 5.001 4.320 0.000 0.000 0.318 286 A C -1.231 176.547 177.584 0.323 0.000 1.091 286 A CA -0.662 51.535 52.037 0.266 0.000 0.763 286 A CB 1.092 20.210 19.000 0.196 0.000 1.248 286 A HN 0.229 nan 8.150 nan 0.000 0.442 287 I N 1.350 122.035 120.570 0.191 0.000 2.619 287 I HA 0.620 4.790 4.170 0.000 0.000 0.292 287 I C -1.649 174.359 176.117 -0.181 0.000 1.100 287 I CA -0.536 60.782 61.300 0.030 0.000 1.043 287 I CB 1.833 39.900 38.000 0.113 0.000 1.239 287 I HN 0.859 nan 8.210 nan 0.000 0.420 288 H N 4.860 123.834 119.070 -0.161 0.000 2.667 288 H HA 0.511 5.068 4.556 0.001 0.000 0.353 288 H C -1.029 174.219 175.328 -0.133 0.000 1.072 288 H CA -0.390 55.596 56.048 -0.103 0.000 1.214 288 H CB 2.394 32.108 29.762 -0.079 0.000 1.600 288 H HN 0.246 nan 8.280 nan 0.000 0.527 289 V N 4.481 124.400 119.914 0.008 0.000 2.407 289 V HA 0.304 4.425 4.120 0.000 0.000 0.278 289 V C -0.403 175.698 176.094 0.012 0.000 1.037 289 V CA -0.561 61.730 62.300 -0.013 0.000 0.900 289 V CB 1.342 33.158 31.823 -0.013 0.000 0.983 289 V HN 0.504 nan 8.190 nan 0.000 0.459 290 V N 4.231 124.143 119.914 -0.004 0.000 2.495 290 V HA 0.863 4.983 4.120 0.000 0.000 0.298 290 V C 0.173 176.258 176.094 -0.015 0.000 1.031 290 V CA -0.567 61.730 62.300 -0.004 0.000 0.871 290 V CB 1.558 33.375 31.823 -0.009 0.000 0.988 290 V HN 0.955 nan 8.190 nan 0.000 0.432 291 A N 4.062 126.873 122.820 -0.016 0.000 2.371 291 A HA 0.856 5.176 4.320 0.000 0.000 0.311 291 A C -0.894 176.674 177.584 -0.026 0.000 1.068 291 A CA -0.598 51.423 52.037 -0.026 0.000 0.744 291 A CB 1.827 20.811 19.000 -0.026 0.000 1.239 291 A HN 0.661 nan 8.150 nan 0.000 0.435 292 V N 3.056 122.949 119.914 -0.034 0.000 2.350 292 V HA 0.422 4.542 4.120 0.000 0.000 0.276 292 V C 0.926 177.000 176.094 -0.033 0.000 1.028 292 V CA -0.043 62.239 62.300 -0.031 0.000 0.860 292 V CB 1.106 32.909 31.823 -0.033 0.000 0.990 292 V HN 1.086 nan 8.190 nan 0.000 0.453 293 T N 1.119 115.658 114.554 -0.025 0.000 2.766 293 T HA 0.157 4.507 4.350 0.000 0.000 0.295 293 T C 1.268 175.955 174.700 -0.022 0.000 1.024 293 T CA 0.025 62.111 62.100 -0.024 0.000 1.018 293 T CB 0.706 69.564 68.868 -0.017 0.000 1.002 293 T HN 0.847 nan 8.240 nan 0.000 0.532 294 E N 0.716 120.905 120.200 -0.019 0.000 2.273 294 E HA -0.217 4.133 4.350 0.000 0.000 0.198 294 E C 0.524 177.118 176.600 -0.009 0.000 1.002 294 E CA 1.400 57.792 56.400 -0.014 0.000 0.828 294 E CB -0.389 29.305 29.700 -0.011 0.000 0.747 294 E HN 0.836 nan 8.360 nan 0.000 0.491 295 D N 1.696 122.090 120.400 -0.009 0.000 2.895 295 D HA 0.038 4.678 4.640 0.000 0.000 0.258 295 D C 0.354 176.649 176.300 -0.009 0.000 1.311 295 D CA -0.568 53.428 54.000 -0.007 0.000 0.843 295 D CB 0.191 40.987 40.800 -0.006 0.000 1.055 295 D HN 0.028 nan 8.370 nan 0.000 0.486 296 L N 0.464 121.681 121.223 -0.011 0.000 3.781 296 L HA -0.235 4.105 4.340 0.000 0.000 0.426 296 L C -0.294 176.568 176.870 -0.014 0.000 1.197 296 L CA 0.969 55.801 54.840 -0.013 0.000 0.907 296 L CB -2.402 39.651 42.059 -0.010 0.000 1.812 296 L HN 0.354 nan 8.230 nan 0.000 0.956 297 D N -0.115 120.277 120.400 -0.015 0.000 2.198 297 D HA 0.641 5.281 4.640 0.000 0.000 0.247 297 D C 0.151 176.441 176.300 -0.017 0.000 1.010 297 D CA -0.383 53.608 54.000 -0.015 0.000 0.880 297 D CB 1.164 41.956 40.800 -0.013 0.000 1.209 297 D HN 0.185 nan 8.370 nan 0.000 0.451 298 I N 2.983 123.543 120.570 -0.017 0.000 2.355 298 I HA 0.300 4.470 4.170 0.000 0.000 0.288 298 I C -0.405 175.704 176.117 -0.015 0.000 0.999 298 I CA -1.025 60.265 61.300 -0.017 0.000 1.163 298 I CB 1.733 39.721 38.000 -0.020 0.000 1.316 298 I HN 0.064 nan 8.210 nan 0.000 0.454 299 V N 6.326 126.233 119.914 -0.012 0.000 2.581 299 V HA 0.795 4.915 4.120 0.000 0.000 0.303 299 V C -0.190 175.905 176.094 0.001 0.000 1.041 299 V CA 0.032 62.328 62.300 -0.006 0.000 0.907 299 V CB 2.152 33.971 31.823 -0.006 0.000 0.994 299 V HN 0.883 nan 8.190 nan 0.000 0.442 300 S N 6.811 122.519 115.700 0.014 0.000 2.618 300 S HA 0.868 5.338 4.470 0.000 0.000 0.277 300 S C -1.221 173.412 174.600 0.055 0.000 1.138 300 S CA -1.050 57.173 58.200 0.038 0.000 0.844 300 S CB 2.482 65.712 63.200 0.051 0.000 1.127 300 S HN 0.758 nan 8.310 nan 0.000 0.474 301 R N -0.129 120.412 120.500 0.068 0.000 2.566 301 R HA 0.773 5.113 4.340 0.000 0.000 0.271 301 R C -0.318 175.954 176.300 -0.046 0.000 1.071 301 R CA -0.265 55.851 56.100 0.026 0.000 0.915 301 R CB 1.613 31.912 30.300 -0.001 0.000 1.228 301 R HN 1.173 nan 8.270 nan 0.000 0.449 302 G N 0.597 109.289 108.800 -0.179 0.000 2.687 302 G HA2 0.716 4.677 3.960 0.000 0.000 0.291 302 G HA3 0.716 4.677 3.960 0.000 0.000 0.291 302 G C -1.602 173.079 174.900 -0.365 0.000 1.420 302 G CA -0.617 44.172 45.100 -0.520 0.000 0.796 302 G HN 0.383 nan 8.290 nan 0.000 0.485 303 R N -0.566 119.720 120.500 -0.358 0.000 2.566 303 R HA 0.573 4.913 4.340 0.000 0.000 0.271 303 R C -1.491 174.691 176.300 -0.196 0.000 1.071 303 R CA -0.465 55.467 56.100 -0.280 0.000 0.915 303 R CB 1.914 32.019 30.300 -0.326 0.000 1.228 303 R HN 0.552 nan 8.270 nan 0.000 0.449 304 T N 4.463 118.885 114.554 -0.220 0.000 2.771 304 T HA 0.467 4.817 4.350 0.000 0.000 0.281 304 T C -0.794 173.779 174.700 -0.211 0.000 0.982 304 T CA -0.179 61.880 62.100 -0.068 0.000 0.978 304 T CB 0.310 69.160 68.868 -0.030 0.000 0.930 304 T HN 0.232 nan 8.240 nan 0.000 0.447 305 F N 3.916 123.803 119.950 -0.104 0.000 2.399 305 F HA 0.390 4.917 4.527 0.000 0.000 0.328 305 F C -1.148 174.522 175.800 -0.217 0.000 1.084 305 F CA -2.442 55.419 58.000 -0.232 0.000 1.053 305 F CB 1.023 39.743 39.000 -0.467 0.000 1.209 305 F HN 0.348 nan 8.300 nan 0.000 0.502 306 P HA -0.019 nan 4.420 nan 0.000 0.249 306 P C -0.891 176.476 177.300 0.112 0.000 1.241 306 P CA 0.924 64.050 63.100 0.043 0.000 0.781 306 P CB -0.399 31.352 31.700 0.085 0.000 1.088 307 H N -3.884 115.297 119.070 0.185 0.000 2.966 307 H HA 0.663 5.220 4.556 0.001 0.000 0.330 307 H C 0.164 175.566 175.328 0.123 0.000 1.292 307 H CA -1.025 55.099 56.048 0.127 0.000 1.127 307 H CB 0.093 29.913 29.762 0.097 0.000 1.863 307 H HN -0.120 nan 8.280 nan 0.000 0.543 308 G N -0.147 108.823 108.800 0.283 0.000 2.664 308 G HA2 0.394 4.354 3.960 0.000 0.000 0.242 308 G HA3 0.394 4.354 3.960 0.000 0.000 0.242 308 G C -0.442 174.580 174.900 0.203 0.000 1.225 308 G CA -0.649 44.564 45.100 0.188 0.000 0.849 308 G HN 0.618 nan 8.290 nan 0.000 0.581 309 I N 1.184 121.805 120.570 0.086 0.000 2.339 309 I HA 0.217 4.387 4.170 0.000 0.000 0.290 309 I C 0.793 176.955 176.117 0.075 0.000 0.994 309 I CA -0.550 60.758 61.300 0.012 0.000 1.191 309 I CB 1.661 39.666 38.000 0.009 0.000 1.343 309 I HN 0.554 nan 8.210 nan 0.000 0.458 310 S N 5.005 120.727 115.700 0.036 0.000 2.614 310 S HA 0.221 4.691 4.470 0.000 0.000 0.265 310 S C 1.046 175.627 174.600 -0.032 0.000 1.303 310 S CA -0.600 57.617 58.200 0.028 0.000 1.000 310 S CB 1.631 64.816 63.200 -0.026 0.000 0.935 310 S HN 0.748 nan 8.310 nan 0.000 0.551 311 K N 0.471 120.739 120.400 -0.221 0.000 2.063 311 K HA -0.161 4.160 4.320 0.000 0.000 0.208 311 K C 1.851 178.379 176.600 -0.120 0.000 1.048 311 K CA 1.636 57.610 56.287 -0.521 0.000 0.928 311 K CB -0.211 31.922 32.500 -0.612 0.000 0.713 311 K HN 0.654 nan 8.250 nan 0.000 0.442 312 E N 0.066 120.191 120.200 -0.125 0.000 2.058 312 E HA -0.164 4.187 4.350 0.000 0.000 0.194 312 E C 2.087 178.692 176.600 0.008 0.000 0.997 312 E CA 1.671 58.014 56.400 -0.095 0.000 0.801 312 E CB -0.584 29.046 29.700 -0.116 0.000 0.746 312 E HN 0.359 nan 8.360 nan 0.000 0.450 313 T N 1.385 115.933 114.554 -0.010 0.000 2.759 313 T HA -0.124 4.226 4.350 0.000 0.000 0.269 313 T C 1.905 176.640 174.700 0.057 0.000 1.042 313 T CA 1.433 63.526 62.100 -0.011 0.000 1.140 313 T CB -0.204 68.595 68.868 -0.116 0.000 0.864 313 T HN 0.293 nan 8.240 nan 0.000 0.455 314 A N 0.220 123.112 122.820 0.121 0.000 1.902 314 A HA -0.071 4.249 4.320 0.000 0.000 0.217 314 A C 2.017 179.734 177.584 0.223 0.000 1.181 314 A CA 1.315 53.508 52.037 0.260 0.000 0.623 314 A CB -1.023 18.225 19.000 0.413 0.000 0.818 314 A HN 0.567 nan 8.150 nan 0.000 0.443 315 Y N -0.203 120.123 120.300 0.044 0.000 2.097 315 Y HA -0.210 4.340 4.550 0.001 0.000 0.282 315 Y C 3.256 179.222 175.900 0.109 0.000 1.152 315 Y CA 1.918 60.034 58.100 0.027 0.000 1.136 315 Y CB -0.299 38.022 38.460 -0.232 0.000 0.975 315 Y HN 0.374 nan 8.280 nan 0.000 0.498 316 S N -0.393 115.444 115.700 0.229 0.000 2.356 316 S HA -0.239 4.231 4.470 0.000 0.000 0.223 316 S C 2.012 176.721 174.600 0.182 0.000 1.032 316 S CA 1.676 59.982 58.200 0.178 0.000 1.005 316 S CB -0.308 62.964 63.200 0.120 0.000 0.867 316 S HN 0.467 nan 8.310 nan 0.000 0.449 317 E N 1.323 121.635 120.200 0.187 0.000 2.106 317 E HA -0.078 4.272 4.350 0.000 0.000 0.192 317 E C 2.188 178.886 176.600 0.162 0.000 0.984 317 E CA 1.606 58.129 56.400 0.206 0.000 0.806 317 E CB -0.487 29.388 29.700 0.292 0.000 0.750 317 E HN 0.635 nan 8.360 nan 0.000 0.458 318 S N -0.687 115.109 115.700 0.160 0.000 2.370 318 S HA -0.165 4.305 4.470 0.000 0.000 0.226 318 S C 2.132 176.798 174.600 0.110 0.000 1.033 318 S CA 1.400 59.669 58.200 0.115 0.000 1.011 318 S CB -0.823 62.448 63.200 0.119 0.000 0.852 318 S HN 0.128 nan 8.310 nan 0.000 0.457 319 V N 2.497 122.511 119.914 0.167 0.000 2.407 319 V HA -0.165 3.955 4.120 0.000 0.000 0.248 319 V C 2.708 178.858 176.094 0.093 0.000 1.055 319 V CA 2.098 64.481 62.300 0.138 0.000 1.049 319 V CB -0.754 31.193 31.823 0.206 0.000 0.662 319 V HN 0.527 nan 8.190 nan 0.000 0.455 320 K N -0.057 120.403 120.400 0.100 0.000 2.057 320 K HA -0.086 4.234 4.320 0.000 0.000 0.207 320 K C 2.093 178.723 176.600 0.049 0.000 1.049 320 K CA 1.312 57.644 56.287 0.074 0.000 0.931 320 K CB -0.306 32.245 32.500 0.085 0.000 0.714 320 K HN 0.361 nan 8.250 nan 0.000 0.440 321 L N 0.793 122.044 121.223 0.046 0.000 2.141 321 L HA -0.151 4.189 4.340 0.000 0.000 0.209 321 L C 2.406 179.284 176.870 0.014 0.000 1.094 321 L CA 0.317 55.169 54.840 0.020 0.000 0.763 321 L CB -0.401 41.663 42.059 0.008 0.000 0.908 321 L HN 0.165 nan 8.230 nan 0.000 0.437 322 L N -0.123 121.111 121.223 0.018 0.000 2.056 322 L HA -0.211 4.130 4.340 0.000 0.000 0.207 322 L C 2.484 179.358 176.870 0.007 0.000 1.078 322 L CA 1.754 56.597 54.840 0.004 0.000 0.749 322 L CB -0.571 41.485 42.059 -0.005 0.000 0.901 322 L HN 0.232 nan 8.230 nan 0.000 0.433 323 Q N -0.495 119.315 119.800 0.017 0.000 2.079 323 Q HA -0.252 4.089 4.340 0.000 0.000 0.200 323 Q C 2.275 178.282 176.000 0.012 0.000 0.974 323 Q CA 1.802 57.615 55.803 0.017 0.000 0.840 323 Q CB -0.225 28.529 28.738 0.027 0.000 0.898 323 Q HN 0.492 nan 8.270 nan 0.000 0.430 324 K N 0.755 121.162 120.400 0.012 0.000 2.147 324 K HA -0.140 4.180 4.320 0.000 0.000 0.205 324 K C 1.825 178.427 176.600 0.003 0.000 1.049 324 K CA 0.958 57.249 56.287 0.007 0.000 0.936 324 K CB 0.034 32.536 32.500 0.003 0.000 0.722 324 K HN 0.171 nan 8.250 nan 0.000 0.446 325 I N 0.553 121.125 120.570 0.002 0.000 2.233 325 I HA -0.262 3.908 4.170 0.000 0.000 0.243 325 I C 2.015 178.131 176.117 -0.002 0.000 1.093 325 I CA 0.927 62.226 61.300 -0.001 0.000 1.380 325 I CB -0.144 37.854 38.000 -0.003 0.000 1.067 325 I HN 0.140 nan 8.210 nan 0.000 0.413 326 L N 0.567 121.789 121.223 -0.001 0.000 2.083 326 L HA -0.216 4.124 4.340 0.000 0.000 0.209 326 L C 2.584 179.455 176.870 0.001 0.000 1.083 326 L CA 1.334 56.173 54.840 -0.002 0.000 0.752 326 L CB -0.559 41.500 42.059 -0.000 0.000 0.899 326 L HN 0.284 nan 8.230 nan 0.000 0.433 327 E N 1.064 121.266 120.200 0.003 0.000 2.106 327 E HA -0.220 4.130 4.350 0.000 0.000 0.192 327 E C 1.591 178.192 176.600 0.002 0.000 0.984 327 E CA 1.475 57.877 56.400 0.004 0.000 0.806 327 E CB -0.024 29.680 29.700 0.006 0.000 0.750 327 E HN 0.504 nan 8.360 nan 0.000 0.458 328 E N -0.250 119.950 120.200 0.000 0.000 2.463 328 E HA 0.101 4.451 4.350 0.000 0.000 0.193 328 E C -0.383 176.215 176.600 -0.002 0.000 1.041 328 E CA 0.070 56.469 56.400 -0.001 0.000 0.879 328 E CB 0.413 30.112 29.700 -0.001 0.000 0.997 328 E HN 0.117 nan 8.360 nan 0.000 0.478 329 D N 0.183 120.582 120.400 -0.003 0.000 2.990 329 D HA 0.086 4.727 4.640 0.000 0.000 0.227 329 D C -0.101 176.196 176.300 -0.004 0.000 1.249 329 D CA -0.278 53.720 54.000 -0.004 0.000 0.891 329 D CB 1.681 42.477 40.800 -0.006 0.000 1.647 329 D HN -0.215 nan 8.370 nan 0.000 0.530 330 E N 1.112 121.309 120.200 -0.004 0.000 2.318 330 E HA 0.098 4.448 4.350 0.000 0.000 0.193 330 E C 0.311 176.908 176.600 -0.005 0.000 0.998 330 E CA 0.184 56.582 56.400 -0.003 0.000 0.859 330 E CB 0.185 29.883 29.700 -0.003 0.000 0.812 330 E HN 0.199 nan 8.360 nan 0.000 0.492 331 R N 1.714 122.210 120.500 -0.007 0.000 2.817 331 R HA 0.074 4.414 4.340 0.000 0.000 0.264 331 R C 0.089 176.382 176.300 -0.010 0.000 1.009 331 R CA 0.381 56.476 56.100 -0.008 0.000 1.133 331 R CB 0.271 30.566 30.300 -0.010 0.000 1.013 331 R HN -0.005 nan 8.270 nan 0.000 0.453 332 K N 1.228 121.621 120.400 -0.012 0.000 2.126 332 K HA 0.294 4.614 4.320 0.000 0.000 0.257 332 K C -0.026 176.560 176.600 -0.023 0.000 1.007 332 K CA -0.238 56.040 56.287 -0.015 0.000 0.928 332 K CB 0.713 33.205 32.500 -0.013 0.000 1.013 332 K HN 0.365 nan 8.250 nan 0.000 0.473 333 I N 1.569 122.119 120.570 -0.033 0.000 2.460 333 I HA 0.245 4.415 4.170 0.000 0.000 0.298 333 I C 1.261 177.337 176.117 -0.068 0.000 0.989 333 I CA -0.302 60.969 61.300 -0.048 0.000 1.173 333 I CB 1.764 39.733 38.000 -0.052 0.000 1.338 333 I HN 0.666 nan 8.210 nan 0.000 0.456 334 R N 4.130 124.587 120.500 -0.073 0.000 2.164 334 R HA 0.322 4.662 4.340 0.000 0.000 0.198 334 R C 0.164 176.387 176.300 -0.129 0.000 1.028 334 R CA 0.181 56.228 56.100 -0.089 0.000 1.083 334 R CB 0.679 30.946 30.300 -0.055 0.000 1.026 334 R HN 0.547 nan 8.270 nan 0.000 0.514 335 R N 0.428 120.866 120.500 -0.104 0.000 2.621 335 R HA 0.405 4.745 4.340 0.000 0.000 0.292 335 R C -1.524 174.722 176.300 -0.089 0.000 0.969 335 R CA -0.829 55.206 56.100 -0.108 0.000 0.887 335 R CB 2.307 32.566 30.300 -0.067 0.000 1.180 335 R HN 0.003 nan 8.270 nan 0.000 0.450 336 I N 0.553 121.068 120.570 -0.092 0.000 2.647 336 I HA 0.728 4.898 4.170 0.000 0.000 0.295 336 I C -0.593 175.514 176.117 -0.017 0.000 1.078 336 I CA -0.104 61.163 61.300 -0.055 0.000 1.048 336 I CB 2.334 40.296 38.000 -0.063 0.000 1.239 336 I HN 0.772 nan 8.210 nan 0.000 0.421 337 G N 5.081 113.874 108.800 -0.011 0.000 2.548 337 G HA2 0.648 4.608 3.960 0.000 0.000 0.301 337 G HA3 0.648 4.608 3.960 0.000 0.000 0.301 337 G C -1.803 173.087 174.900 -0.015 0.000 1.349 337 G CA -0.072 45.031 45.100 0.006 0.000 0.792 337 G HN 1.054 nan 8.290 nan 0.000 0.481 338 V N -2.507 117.392 119.914 -0.024 0.000 3.040 338 V HA 0.961 5.082 4.120 0.000 0.000 0.312 338 V C -0.581 175.426 176.094 -0.145 0.000 1.115 338 V CA -1.317 60.910 62.300 -0.121 0.000 0.998 338 V CB 2.003 33.705 31.823 -0.202 0.000 1.042 338 V HN 1.062 nan 8.190 nan 0.000 0.433 339 R N 1.270 121.616 120.500 -0.258 0.000 2.533 339 R HA 0.686 5.027 4.340 0.000 0.000 0.288 339 R C -2.227 173.928 176.300 -0.242 0.000 1.039 339 R CA -0.426 55.584 56.100 -0.150 0.000 0.909 339 R CB 1.693 31.966 30.300 -0.045 0.000 1.195 339 R HN 0.701 nan 8.270 nan 0.000 0.438 340 F N 2.681 122.732 119.950 0.169 0.000 2.427 340 F HA 0.540 5.067 4.527 0.000 0.000 0.346 340 F C 0.349 176.264 175.800 0.192 0.000 1.120 340 F CA -0.124 58.000 58.000 0.206 0.000 1.033 340 F CB 2.167 41.285 39.000 0.196 0.000 1.126 340 F HN 0.629 nan 8.300 nan 0.000 0.462 341 S N 0.877 116.739 115.700 0.270 0.000 2.720 341 S HA 0.659 5.129 4.470 0.000 0.000 0.287 341 S C -0.911 173.630 174.600 -0.098 0.000 1.168 341 S CA -1.281 56.850 58.200 -0.115 0.000 0.832 341 S CB 1.828 64.969 63.200 -0.099 0.000 1.166 341 S HN 0.610 nan 8.310 nan 0.000 0.493 342 K N 0.278 120.497 120.400 -0.301 0.000 3.372 342 K HA -0.117 4.203 4.320 0.000 0.000 0.272 342 K C -1.148 175.480 176.600 0.046 0.000 1.037 342 K CA 0.211 56.431 56.287 -0.113 0.000 0.777 342 K CB -1.997 30.511 32.500 0.014 0.000 1.347 342 K HN 0.435 nan 8.250 nan 0.000 0.460 343 F N 0.999 120.980 119.950 0.052 0.000 2.563 343 F HA 0.115 4.642 4.527 0.001 0.000 0.363 343 F C 1.671 177.489 175.800 0.030 0.000 1.123 343 F CA -0.835 57.183 58.000 0.031 0.000 1.307 343 F CB 0.128 39.135 39.000 0.012 0.000 1.115 343 F HN 0.043 nan 8.300 nan 0.000 0.592 344 I N 2.027 122.732 120.570 0.225 0.000 2.529 344 I HA 0.493 4.663 4.170 0.000 0.000 0.284 344 I C 0.354 176.540 176.117 0.115 0.000 1.082 344 I CA 0.482 61.863 61.300 0.135 0.000 1.406 344 I CB 0.380 38.440 38.000 0.100 0.000 1.405 344 I HN 0.815 nan 8.210 nan 0.000 0.548 345 E N 0.000 120.254 120.200 0.090 0.000 2.725 345 E HA 0.000 4.350 4.350 0.000 0.000 0.291 345 E CA 0.000 nan 56.400 nan 0.000 0.976 345 E CB 0.000 nan 29.700 nan 0.000 0.812 345 E HN 0.000 nan 8.360 nan 0.000 0.440