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 3bh3_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKQQEVRQRA FAMPLTSPAF PPGPYRFVNR EYMIITYRTD PAAIEAVLPE DATA SEQUENCE PLQMAEPVVR YEFIRMPDST GFGDYSESGQ VIPVTFRGER GSYTLAMFLD DATA SEQUENCE DQPPLAGGRE LWGFPKKAGK PRLEVHQDTL VGSLDFGPVR IATGTMGYKY DATA SEQUENCE EALDRSALLA SLAEPNFLLK IIPHVDGSPR ICELVRYHTT DVAIKGAWSA DATA SEQUENCE PGSLELHPHA LAPVAALPVL EVLSARHFVC DLTLDLGTVV FDYL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 2 K N 0.254 120.654 120.400 0.000 0.000 2.180 2 K HA 0.231 4.549 4.320 -0.004 0.000 0.251 2 K C 0.875 177.476 176.600 0.002 0.000 1.014 2 K CA -0.285 56.003 56.287 0.001 0.000 0.913 2 K CB 1.133 33.633 32.500 0.000 0.000 1.008 2 K HN 0.305 nan 8.250 nan 0.000 0.490 3 Q N 0.396 120.197 119.800 0.002 0.000 2.082 3 Q HA -0.299 4.039 4.340 -0.004 0.000 0.211 3 Q C 1.954 177.956 176.000 0.004 0.000 1.002 3 Q CA 2.338 58.143 55.803 0.003 0.000 0.868 3 Q CB 0.003 28.743 28.738 0.003 0.000 0.931 3 Q HN 0.599 nan 8.270 nan 0.000 0.414 4 Q N 0.003 119.805 119.800 0.003 0.000 2.311 4 Q HA -0.124 4.214 4.340 -0.004 0.000 0.203 4 Q C 1.469 177.471 176.000 0.004 0.000 0.954 4 Q CA 1.012 56.818 55.803 0.004 0.000 0.885 4 Q CB 0.202 28.941 28.738 0.003 0.000 0.963 4 Q HN 0.249 nan 8.270 nan 0.000 0.471 5 E N -0.379 119.823 120.200 0.003 0.000 2.072 5 E HA -0.103 4.245 4.350 -0.004 0.000 0.191 5 E C 2.037 178.640 176.600 0.005 0.000 0.985 5 E CA 1.139 57.541 56.400 0.003 0.000 0.801 5 E CB -0.383 29.317 29.700 0.000 0.000 0.750 5 E HN 0.259 nan 8.360 nan 0.000 0.452 6 V N 2.347 122.264 119.914 0.005 0.000 2.282 6 V HA -0.299 3.819 4.120 -0.004 0.000 0.249 6 V C 2.441 178.541 176.094 0.011 0.000 1.057 6 V CA 2.498 64.802 62.300 0.007 0.000 1.032 6 V CB -0.645 31.181 31.823 0.006 0.000 0.645 6 V HN 0.352 nan 8.190 nan 0.000 0.447 7 R N -0.341 120.165 120.500 0.011 0.000 2.307 7 R HA -0.063 4.275 4.340 -0.004 0.000 0.199 7 R C 1.887 178.198 176.300 0.018 0.000 1.000 7 R CA 0.906 57.014 56.100 0.014 0.000 1.023 7 R CB -0.226 30.081 30.300 0.012 0.000 0.908 7 R HN 0.407 nan 8.270 nan 0.000 0.473 8 Q N 0.886 120.695 119.800 0.014 0.000 2.200 8 Q HA 0.109 4.447 4.340 -0.004 0.000 0.197 8 Q C 2.042 178.053 176.000 0.019 0.000 0.953 8 Q CA 1.071 56.883 55.803 0.014 0.000 0.851 8 Q CB 0.062 28.804 28.738 0.006 0.000 0.938 8 Q HN 0.292 nan 8.270 nan 0.000 0.488 9 R N 0.338 120.847 120.500 0.015 0.000 2.073 9 R HA 0.046 4.384 4.340 -0.004 0.000 0.234 9 R C 0.117 176.444 176.300 0.046 0.000 1.134 9 R CA 0.861 56.972 56.100 0.018 0.000 0.952 9 R CB -0.413 29.892 30.300 0.009 0.000 0.850 9 R HN 0.201 nan 8.270 nan 0.000 0.433 10 A N 0.369 123.216 122.820 0.044 0.000 2.550 10 A HA -0.060 4.258 4.320 -0.004 0.000 0.263 10 A C 0.266 177.916 177.584 0.110 0.000 1.065 10 A CA 0.372 52.440 52.037 0.052 0.000 0.786 10 A CB -0.330 18.683 19.000 0.022 0.000 0.985 10 A HN 0.640 nan 8.150 nan 0.000 0.518 11 F N 2.540 122.448 119.950 -0.071 0.000 2.347 11 F HA 0.592 5.117 4.527 -0.004 0.000 0.266 11 F C 0.723 176.446 175.800 -0.129 0.000 0.884 11 F CA 0.694 58.642 58.000 -0.086 0.000 1.123 11 F CB 0.228 39.165 39.000 -0.105 0.000 1.098 11 F HN 0.720 nan 8.300 nan 0.000 0.803 12 A N 1.137 123.770 122.820 -0.311 0.000 2.572 12 A HA 0.641 4.959 4.320 -0.004 0.000 0.295 12 A C -1.137 176.322 177.584 -0.209 0.000 1.072 12 A CA -0.771 50.982 52.037 -0.473 0.000 0.691 12 A CB 1.074 19.367 19.000 -1.180 0.000 1.291 12 A HN 0.234 nan 8.150 nan 0.000 0.404 13 M N 2.785 122.309 119.600 -0.127 0.000 2.242 13 M HA 0.326 4.804 4.480 -0.004 0.000 0.344 13 M C -2.076 174.203 176.300 -0.035 0.000 1.140 13 M CA -1.421 53.848 55.300 -0.052 0.000 1.160 13 M CB 0.596 33.187 32.600 -0.014 0.000 1.491 13 M HN 0.461 nan 8.290 nan 0.000 0.459 14 P HA 0.025 nan 4.420 nan 0.000 0.275 14 P C 0.444 177.734 177.300 -0.018 0.000 1.227 14 P CA -0.385 62.708 63.100 -0.012 0.000 0.781 14 P CB 0.744 32.443 31.700 -0.001 0.000 0.906 15 L N 4.067 125.281 121.223 -0.014 0.000 2.058 15 L HA -0.275 4.063 4.340 -0.004 0.000 0.226 15 L C 1.993 178.860 176.870 -0.004 0.000 1.089 15 L CA 3.275 58.111 54.840 -0.007 0.000 0.799 15 L CB -1.770 40.288 42.059 -0.003 0.000 0.900 15 L HN 0.565 nan 8.230 nan 0.000 0.442 16 T N -5.008 109.544 114.554 -0.004 0.000 3.100 16 T HA 0.111 4.459 4.350 -0.004 0.000 0.253 16 T C 1.025 175.722 174.700 -0.004 0.000 1.118 16 T CA 0.568 62.666 62.100 -0.004 0.000 1.058 16 T CB -0.192 68.674 68.868 -0.003 0.000 0.953 16 T HN 0.338 nan 8.240 nan 0.000 0.515 17 S N 2.076 117.774 115.700 -0.004 0.000 2.708 17 S HA 0.434 4.902 4.470 -0.004 0.000 0.141 17 S C -3.095 171.505 174.600 -0.001 0.000 1.349 17 S CA -1.080 57.120 58.200 0.000 0.000 1.206 17 S CB 0.257 63.461 63.200 0.006 0.000 1.603 17 S HN 0.085 nan 8.310 nan 0.000 0.415 18 P HA 0.217 nan 4.420 nan 0.000 0.269 18 P C 0.720 178.002 177.300 -0.029 0.000 1.209 18 P CA -0.059 63.007 63.100 -0.056 0.000 0.776 18 P CB 0.595 32.258 31.700 -0.062 0.000 0.876 19 A N 2.689 125.488 122.820 -0.036 0.000 2.125 19 A HA 0.068 4.385 4.320 -0.004 0.000 0.219 19 A C 0.492 178.284 177.584 0.347 0.000 1.156 19 A CA 1.202 53.328 52.037 0.148 0.000 0.671 19 A CB -1.124 18.020 19.000 0.240 0.000 0.794 19 A HN 0.620 nan 8.150 nan 0.000 0.459 20 F N -3.964 116.129 119.950 0.238 0.000 2.688 20 F HA 0.684 5.208 4.527 -0.004 0.000 0.308 20 F C -3.379 172.661 175.800 0.400 0.000 1.117 20 F CA -2.819 55.391 58.000 0.350 0.000 0.976 20 F CB 0.903 40.200 39.000 0.496 0.000 1.291 20 F HN -0.216 nan 8.300 nan 0.000 0.439 21 P HA 0.435 nan 4.420 nan 0.000 0.280 21 P C -2.843 174.532 177.300 0.124 0.000 1.272 21 P CA -1.762 61.398 63.100 0.101 0.000 0.819 21 P CB 0.984 32.675 31.700 -0.015 0.000 1.122 22 P HA 0.129 nan 4.420 nan 0.000 0.274 22 P C 0.504 177.471 177.300 -0.557 0.000 1.256 22 P CA 0.116 62.915 63.100 -0.500 0.000 0.795 22 P CB 0.313 31.537 31.700 -0.794 0.000 1.038 23 G N 0.461 108.750 108.800 -0.852 0.000 2.546 23 G HA2 0.368 4.325 3.960 -0.004 0.000 0.239 23 G HA3 0.368 4.325 3.960 -0.004 0.000 0.239 23 G C -2.067 172.524 174.900 -0.514 0.000 1.476 23 G CA -0.822 43.566 45.100 -1.187 0.000 1.064 23 G HN 0.393 nan 8.290 nan 0.000 0.561 24 P HA 0.160 nan 4.420 nan 0.000 0.266 24 P C -1.311 175.753 177.300 -0.395 0.000 1.195 24 P CA 0.313 63.253 63.100 -0.266 0.000 0.768 24 P CB 0.186 31.836 31.700 -0.083 0.000 0.838 25 Y N 1.825 122.189 120.300 0.108 0.000 2.518 25 Y HA 0.404 4.952 4.550 -0.004 0.000 0.344 25 Y C 0.990 176.905 175.900 0.026 0.000 0.982 25 Y CA -0.419 57.702 58.100 0.035 0.000 1.234 25 Y CB 0.624 39.263 38.460 0.298 0.000 1.114 25 Y HN 0.177 nan 8.280 nan 0.000 0.515 26 R N 3.136 123.582 120.500 -0.089 0.000 2.387 26 R HA 0.574 4.912 4.340 -0.004 0.000 0.314 26 R C -2.035 174.127 176.300 -0.230 0.000 0.958 26 R CA -1.022 55.060 56.100 -0.029 0.000 0.846 26 R CB 0.326 30.615 30.300 -0.019 0.000 1.147 26 R HN 0.416 nan 8.270 nan 0.000 0.447 27 F N 3.885 123.912 119.950 0.129 0.000 2.449 27 F HA 0.465 4.989 4.527 -0.004 0.000 0.342 27 F C -0.430 175.422 175.800 0.087 0.000 1.127 27 F CA -0.859 57.204 58.000 0.106 0.000 0.975 27 F CB 2.048 41.109 39.000 0.101 0.000 1.146 27 F HN 0.091 nan 8.300 nan 0.000 0.444 28 V N 3.917 123.946 119.914 0.191 0.000 2.417 28 V HA 0.320 4.438 4.120 -0.004 0.000 0.291 28 V C -0.180 175.996 176.094 0.137 0.000 1.024 28 V CA -1.141 61.245 62.300 0.143 0.000 0.861 28 V CB 1.400 33.276 31.823 0.088 0.000 0.985 28 V HN 0.859 nan 8.190 nan 0.000 0.436 29 N N 2.265 121.046 118.700 0.136 0.000 2.754 29 N HA -0.179 4.558 4.740 -0.004 0.000 0.248 29 N C 0.321 175.896 175.510 0.108 0.000 1.093 29 N CA 0.664 53.787 53.050 0.122 0.000 0.699 29 N CB -0.736 37.809 38.487 0.097 0.000 1.016 29 N HN 0.777 nan 8.380 nan 0.000 0.552 30 R N 1.348 121.927 120.500 0.131 0.000 2.446 30 R HA 0.038 4.376 4.340 -0.004 0.000 0.314 30 R C 0.280 176.617 176.300 0.061 0.000 1.003 30 R CA 0.457 56.586 56.100 0.048 0.000 1.018 30 R CB 0.363 30.718 30.300 0.092 0.000 0.945 30 R HN 0.251 nan 8.270 nan 0.000 0.419 31 E N 4.284 124.457 120.200 -0.044 0.000 2.145 31 E HA 0.160 4.508 4.350 -0.004 0.000 0.270 31 E C -1.458 175.079 176.600 -0.104 0.000 0.906 31 E CA -0.718 55.699 56.400 0.028 0.000 0.761 31 E CB 0.682 30.441 29.700 0.099 0.000 1.116 31 E HN 0.441 nan 8.360 nan 0.000 0.408 32 Y N 3.113 123.215 120.300 -0.329 0.000 2.387 32 Y HA 0.368 4.916 4.550 -0.003 0.000 0.336 32 Y C 0.172 176.003 175.900 -0.116 0.000 1.067 32 Y CA -0.884 56.986 58.100 -0.383 0.000 1.114 32 Y CB 1.733 39.631 38.460 -0.937 0.000 1.208 32 Y HN 0.493 nan 8.280 nan 0.000 0.458 33 M N 5.257 124.951 119.600 0.157 0.000 2.190 33 M HA 0.615 5.093 4.480 -0.004 0.000 0.312 33 M C -2.066 174.402 176.300 0.281 0.000 0.990 33 M CA -0.238 55.186 55.300 0.206 0.000 0.927 33 M CB 0.720 33.416 32.600 0.160 0.000 1.571 33 M HN 0.619 nan 8.290 nan 0.000 0.427 34 I N 6.222 126.952 120.570 0.266 0.000 2.418 34 I HA 0.429 4.597 4.170 -0.004 0.000 0.287 34 I C -0.788 175.479 176.117 0.250 0.000 1.008 34 I CA -0.853 60.599 61.300 0.253 0.000 1.104 34 I CB 1.803 39.944 38.000 0.235 0.000 1.264 34 I HN 0.577 nan 8.210 nan 0.000 0.438 35 I N 4.893 125.635 120.570 0.287 0.000 2.339 35 I HA 0.283 4.451 4.170 -0.004 0.000 0.290 35 I C 0.166 176.450 176.117 0.279 0.000 0.994 35 I CA -0.251 61.213 61.300 0.274 0.000 1.191 35 I CB 1.472 39.653 38.000 0.302 0.000 1.343 35 I HN 0.497 nan 8.210 nan 0.000 0.458 36 T N 7.662 122.339 114.554 0.204 0.000 2.744 36 T HA 0.516 4.863 4.350 -0.004 0.000 0.291 36 T C -0.530 174.288 174.700 0.196 0.000 0.957 36 T CA -0.214 61.972 62.100 0.143 0.000 1.002 36 T CB 0.399 69.316 68.868 0.081 0.000 0.919 36 T HN 0.445 nan 8.240 nan 0.000 0.468 37 Y N 0.951 121.295 120.300 0.073 0.000 2.477 37 Y HA 0.701 5.249 4.550 -0.003 0.000 0.347 37 Y C -0.209 175.718 175.900 0.046 0.000 0.981 37 Y CA -1.719 56.412 58.100 0.053 0.000 1.033 37 Y CB 1.154 39.640 38.460 0.044 0.000 1.245 37 Y HN 0.470 nan 8.280 nan 0.000 0.455 38 R N 2.261 122.869 120.500 0.180 0.000 2.438 38 R HA 0.485 4.823 4.340 -0.004 0.000 0.287 38 R C -0.631 175.782 176.300 0.189 0.000 1.077 38 R CA 0.185 56.348 56.100 0.105 0.000 1.034 38 R CB 0.905 31.256 30.300 0.086 0.000 0.993 38 R HN 1.026 nan 8.270 nan 0.000 0.459 39 T N 1.039 115.656 114.554 0.104 0.000 2.742 39 T HA 0.119 4.467 4.350 -0.004 0.000 0.282 39 T C -1.309 173.439 174.700 0.080 0.000 1.025 39 T CA -0.725 61.462 62.100 0.144 0.000 1.020 39 T CB 1.239 70.207 68.868 0.167 0.000 1.317 39 T HN 0.654 nan 8.240 nan 0.000 0.538 40 D N 1.151 121.597 120.400 0.077 0.000 2.371 40 D HA 0.248 4.885 4.640 -0.004 0.000 0.256 40 D C -1.578 174.745 176.300 0.038 0.000 1.193 40 D CA -1.836 52.193 54.000 0.050 0.000 0.881 40 D CB 1.589 42.417 40.800 0.047 0.000 1.143 40 D HN 0.140 nan 8.370 nan 0.000 0.473 41 P HA -0.086 nan 4.420 nan 0.000 0.218 41 P C 0.871 178.181 177.300 0.017 0.000 1.148 41 P CA 1.213 64.323 63.100 0.018 0.000 0.822 41 P CB 0.159 31.866 31.700 0.012 0.000 0.784 42 A N -0.103 122.728 122.820 0.019 0.000 2.015 42 A HA -0.014 4.303 4.320 -0.004 0.000 0.219 42 A C 2.256 179.853 177.584 0.022 0.000 1.163 42 A CA 1.754 53.801 52.037 0.016 0.000 0.646 42 A CB -1.374 17.635 19.000 0.015 0.000 0.806 42 A HN 0.212 nan 8.150 nan 0.000 0.448 43 A N -0.239 122.599 122.820 0.031 0.000 1.970 43 A HA 0.096 4.414 4.320 -0.004 0.000 0.216 43 A C 2.032 179.642 177.584 0.043 0.000 1.170 43 A CA 1.128 53.189 52.037 0.041 0.000 0.645 43 A CB -0.429 18.604 19.000 0.054 0.000 0.816 43 A HN 0.471 nan 8.150 nan 0.000 0.447 44 I N -0.235 120.357 120.570 0.037 0.000 2.202 44 I HA -0.236 3.932 4.170 -0.004 0.000 0.242 44 I C 2.380 178.510 176.117 0.021 0.000 1.091 44 I CA 1.536 62.856 61.300 0.035 0.000 1.368 44 I CB -0.461 37.553 38.000 0.023 0.000 1.058 44 I HN 0.384 nan 8.210 nan 0.000 0.410 45 E N 1.250 121.455 120.200 0.009 0.000 2.118 45 E HA -0.216 4.132 4.350 -0.004 0.000 0.195 45 E C 2.289 178.889 176.600 -0.000 0.000 0.992 45 E CA 1.264 57.661 56.400 -0.004 0.000 0.804 45 E CB -0.289 29.407 29.700 -0.006 0.000 0.741 45 E HN 0.513 nan 8.360 nan 0.000 0.458 46 A N 1.123 123.950 122.820 0.012 0.000 2.024 46 A HA -0.165 4.153 4.320 -0.004 0.000 0.220 46 A C 2.422 180.018 177.584 0.021 0.000 1.164 46 A CA 1.811 53.858 52.037 0.016 0.000 0.643 46 A CB -0.526 18.488 19.000 0.023 0.000 0.806 46 A HN 0.265 nan 8.150 nan 0.000 0.451 47 V N -4.150 115.784 119.914 0.033 0.000 3.661 47 V HA 0.383 4.501 4.120 -0.004 0.000 0.271 47 V C 0.622 176.737 176.094 0.035 0.000 1.315 47 V CA -0.347 61.987 62.300 0.057 0.000 1.072 47 V CB -0.472 31.412 31.823 0.102 0.000 0.830 47 V HN 0.197 nan 8.190 nan 0.000 0.443 48 L N 4.568 125.777 121.223 -0.025 0.000 2.315 48 L HA 0.560 4.898 4.340 -0.004 0.000 0.283 48 L C -2.192 174.580 176.870 -0.163 0.000 1.089 48 L CA -2.110 52.645 54.840 -0.142 0.000 0.833 48 L CB 0.610 42.594 42.059 -0.125 0.000 1.170 48 L HN 0.192 nan 8.230 nan 0.000 0.442 49 P HA 0.206 nan 4.420 nan 0.000 0.287 49 P C -0.732 176.488 177.300 -0.132 0.000 1.294 49 P CA -0.514 62.503 63.100 -0.138 0.000 0.776 49 P CB 0.755 32.380 31.700 -0.125 0.000 0.889 50 E N 4.544 124.699 120.200 -0.074 0.000 2.415 50 E HA 0.025 4.373 4.350 -0.004 0.000 0.262 50 E C -1.262 175.242 176.600 -0.161 0.000 1.038 50 E CA -1.268 55.063 56.400 -0.114 0.000 0.921 50 E CB 0.388 30.038 29.700 -0.084 0.000 0.950 50 E HN 0.427 nan 8.360 nan 0.000 0.438 51 P HA 0.016 nan 4.420 nan 0.000 0.249 51 P C -0.244 176.965 177.300 -0.153 0.000 1.241 51 P CA 0.092 63.007 63.100 -0.309 0.000 0.781 51 P CB 0.245 31.681 31.700 -0.440 0.000 1.088 52 L N 0.989 122.080 121.223 -0.220 0.000 2.485 52 L HA 0.077 4.415 4.340 -0.004 0.000 0.275 52 L C 0.811 177.584 176.870 -0.162 0.000 1.207 52 L CA 1.111 55.818 54.840 -0.223 0.000 0.855 52 L CB -0.253 41.579 42.059 -0.379 0.000 1.114 52 L HN 0.038 nan 8.230 nan 0.000 0.485 53 Q N 3.176 122.904 119.800 -0.121 0.000 2.356 53 Q HA 0.374 4.712 4.340 -0.004 0.000 0.270 53 Q C -0.590 175.372 176.000 -0.062 0.000 1.058 53 Q CA -0.687 55.064 55.803 -0.087 0.000 0.802 53 Q CB 2.588 31.282 28.738 -0.075 0.000 1.303 53 Q HN 0.626 nan 8.270 nan 0.000 0.444 54 M N 1.555 121.125 119.600 -0.050 0.000 2.238 54 M HA 0.402 4.880 4.480 -0.004 0.000 0.347 54 M C -0.389 175.901 176.300 -0.016 0.000 1.173 54 M CA 0.226 55.509 55.300 -0.028 0.000 1.147 54 M CB 0.744 33.330 32.600 -0.024 0.000 1.547 54 M HN 0.839 nan 8.290 nan 0.000 0.455 55 A N 3.576 126.394 122.820 -0.004 0.000 3.658 55 A HA 0.482 4.800 4.320 -0.004 0.000 0.188 55 A C -0.574 177.009 177.584 -0.002 0.000 1.601 55 A CA -0.332 51.705 52.037 -0.000 0.000 1.765 55 A CB -0.178 18.828 19.000 0.010 0.000 1.546 55 A HN 0.780 nan 8.150 nan 0.000 0.555 56 E N 1.574 121.774 120.200 -0.000 0.000 2.415 56 E HA 0.277 4.624 4.350 -0.004 0.000 0.262 56 E C -2.359 174.237 176.600 -0.007 0.000 1.038 56 E CA -1.428 54.971 56.400 -0.002 0.000 0.921 56 E CB -0.195 29.503 29.700 -0.002 0.000 0.950 56 E HN 0.300 nan 8.360 nan 0.000 0.438 57 P HA 0.003 nan 4.420 nan 0.000 0.225 57 P C -0.794 176.490 177.300 -0.027 0.000 1.768 57 P CA 0.012 63.108 63.100 -0.007 0.000 0.943 57 P CB -0.366 31.338 31.700 0.006 0.000 1.936 58 V N -0.917 118.964 119.914 -0.056 0.000 2.960 58 V HA 0.719 4.837 4.120 -0.004 0.000 0.315 58 V C -0.701 175.267 176.094 -0.210 0.000 1.087 58 V CA -1.078 61.150 62.300 -0.121 0.000 0.982 58 V CB 2.594 34.373 31.823 -0.073 0.000 1.039 58 V HN -0.115 nan 8.190 nan 0.000 0.437 59 V N 3.024 122.667 119.914 -0.451 0.000 2.604 59 V HA 0.600 4.718 4.120 -0.004 0.000 0.305 59 V C -0.114 175.772 176.094 -0.347 0.000 1.043 59 V CA -0.711 61.294 62.300 -0.492 0.000 0.888 59 V CB 1.903 33.188 31.823 -0.897 0.000 0.995 59 V HN 0.964 nan 8.190 nan 0.000 0.429 60 R N 2.875 123.298 120.500 -0.129 0.000 2.230 60 R HA 0.361 4.699 4.340 -0.004 0.000 0.337 60 R C -1.181 175.132 176.300 0.021 0.000 1.063 60 R CA -0.316 55.778 56.100 -0.010 0.000 0.935 60 R CB 0.464 30.766 30.300 0.003 0.000 1.121 60 R HN 0.681 nan 8.270 nan 0.000 0.486 61 Y N 1.870 122.207 120.300 0.061 0.000 2.350 61 Y HA 0.182 4.730 4.550 -0.004 0.000 0.340 61 Y C -0.060 175.806 175.900 -0.056 0.000 1.006 61 Y CA -0.246 57.879 58.100 0.041 0.000 1.166 61 Y CB 0.788 39.362 38.460 0.190 0.000 1.168 61 Y HN 0.475 nan 8.280 nan 0.000 0.502 62 E N 4.986 124.855 120.200 -0.552 0.000 2.191 62 E HA 0.384 4.732 4.350 -0.004 0.000 0.274 62 E C -1.643 174.595 176.600 -0.604 0.000 0.948 62 E CA -0.695 55.499 56.400 -0.342 0.000 0.802 62 E CB 1.301 30.834 29.700 -0.277 0.000 1.137 62 E HN 0.470 nan 8.360 nan 0.000 0.397 63 F N 3.124 123.070 119.950 -0.006 0.000 2.477 63 F HA 0.484 5.009 4.527 -0.003 0.000 0.335 63 F C -0.237 175.471 175.800 -0.153 0.000 1.130 63 F CA -0.639 57.340 58.000 -0.035 0.000 0.948 63 F CB 0.988 40.005 39.000 0.030 0.000 1.154 63 F HN 0.199 nan 8.300 nan 0.000 0.439 64 I N 3.467 123.971 120.570 -0.110 0.000 2.466 64 I HA 0.456 4.624 4.170 -0.004 0.000 0.289 64 I C -0.421 175.539 176.117 -0.261 0.000 1.026 64 I CA -0.825 60.260 61.300 -0.357 0.000 1.078 64 I CB 2.055 39.643 38.000 -0.686 0.000 1.249 64 I HN 0.482 nan 8.210 nan 0.000 0.429 65 R N 5.765 126.128 120.500 -0.228 0.000 2.297 65 R HA 0.600 4.938 4.340 -0.004 0.000 0.308 65 R C -0.747 175.404 176.300 -0.249 0.000 1.029 65 R CA -0.482 55.510 56.100 -0.179 0.000 0.929 65 R CB 1.350 31.601 30.300 -0.080 0.000 1.046 65 R HN 0.570 nan 8.270 nan 0.000 0.461 66 M N 5.073 124.484 119.600 -0.315 0.000 2.488 66 M HA 0.217 4.695 4.480 -0.004 0.000 0.204 66 M C -1.739 174.474 176.300 -0.146 0.000 0.969 66 M CA -1.525 53.602 55.300 -0.288 0.000 0.720 66 M CB 1.960 34.206 32.600 -0.590 0.000 1.427 66 M HN 0.300 nan 8.290 nan 0.000 0.427 67 P HA -0.059 nan 4.420 nan 0.000 0.226 67 P C -0.308 177.022 177.300 0.050 0.000 1.153 67 P CA 1.315 64.423 63.100 0.013 0.000 0.777 67 P CB 0.222 31.936 31.700 0.022 0.000 0.794 68 D N -0.403 120.035 120.400 0.063 0.000 2.323 68 D HA 0.241 4.879 4.640 -0.004 0.000 0.242 68 D C -1.324 174.985 176.300 0.015 0.000 1.347 68 D CA -0.401 53.631 54.000 0.054 0.000 0.988 68 D CB 0.599 41.428 40.800 0.047 0.000 1.314 68 D HN -0.257 nan 8.370 nan 0.000 0.564 69 S N 1.787 117.481 115.700 -0.011 0.000 2.779 69 S HA 0.360 4.828 4.470 -0.004 0.000 0.293 69 S C -0.113 174.398 174.600 -0.148 0.000 1.150 69 S CA -0.910 57.146 58.200 -0.240 0.000 1.057 69 S CB 1.257 64.486 63.200 0.049 0.000 1.021 69 S HN 0.476 nan 8.310 nan 0.000 0.485 70 T N 0.393 114.793 114.554 -0.258 0.000 2.905 70 T HA 0.428 4.776 4.350 -0.004 0.000 0.299 70 T C 1.540 176.103 174.700 -0.229 0.000 1.024 70 T CA 0.536 62.524 62.100 -0.188 0.000 1.151 70 T CB 0.249 68.998 68.868 -0.197 0.000 0.987 70 T HN 1.530 nan 8.240 nan 0.000 0.535 71 G N 2.404 111.124 108.800 -0.133 0.000 2.304 71 G HA2 -0.293 3.665 3.960 -0.004 0.000 0.252 71 G HA3 -0.293 3.665 3.960 -0.004 0.000 0.252 71 G C 0.468 175.394 174.900 0.043 0.000 1.014 71 G CA 0.468 45.496 45.100 -0.120 0.000 0.619 71 G HN 0.649 nan 8.290 nan 0.000 0.525 72 F N 0.710 120.744 119.950 0.139 0.000 2.514 72 F HA 0.511 5.036 4.527 -0.004 0.000 0.281 72 F C 2.018 177.883 175.800 0.108 0.000 1.060 72 F CA 1.383 59.447 58.000 0.107 0.000 1.397 72 F CB -0.127 38.953 39.000 0.133 0.000 1.129 72 F HN 1.106 nan 8.300 nan 0.000 0.620 73 G N -0.071 108.942 108.800 0.355 0.000 2.358 73 G HA2 -0.067 3.891 3.960 -0.004 0.000 0.198 73 G HA3 -0.067 3.891 3.960 -0.004 0.000 0.198 73 G C -1.597 173.497 174.900 0.323 0.000 1.220 73 G CA -0.262 44.998 45.100 0.267 0.000 1.187 73 G HN 0.196 nan 8.290 nan 0.000 0.544 74 D N 0.363 120.934 120.400 0.284 0.000 2.492 74 D HA 0.665 5.303 4.640 -0.004 0.000 0.248 74 D C -0.430 176.038 176.300 0.280 0.000 1.101 74 D CA -0.260 53.866 54.000 0.211 0.000 0.840 74 D CB 0.909 41.780 40.800 0.119 0.000 1.209 74 D HN 1.006 nan 8.370 nan 0.000 0.524 75 Y N -0.136 120.197 120.300 0.054 0.000 2.750 75 Y HA 0.701 5.248 4.550 -0.005 0.000 0.335 75 Y C -1.481 174.419 175.900 -0.001 0.000 1.252 75 Y CA -0.986 57.126 58.100 0.019 0.000 1.064 75 Y CB 0.720 39.180 38.460 0.000 0.000 1.321 75 Y HN 0.139 nan 8.280 nan 0.000 0.451 76 S N 0.189 115.939 115.700 0.084 0.000 2.632 76 S HA 0.660 5.128 4.470 -0.004 0.000 0.289 76 S C -1.626 173.007 174.600 0.054 0.000 1.115 76 S CA -0.876 57.309 58.200 -0.026 0.000 0.889 76 S CB 2.286 65.496 63.200 0.016 0.000 1.116 76 S HN 0.770 nan 8.310 nan 0.000 0.486 77 E N 0.021 120.203 120.200 -0.029 0.000 2.366 77 E HA 0.640 4.987 4.350 -0.004 0.000 0.278 77 E C -1.642 174.934 176.600 -0.041 0.000 0.923 77 E CA -0.509 55.871 56.400 -0.033 0.000 0.761 77 E CB 1.947 31.562 29.700 -0.142 0.000 1.231 77 E HN 0.449 nan 8.360 nan 0.000 0.443 78 S N 1.572 117.264 115.700 -0.014 0.000 2.569 78 S HA 0.949 5.417 4.470 -0.004 0.000 0.280 78 S C -0.927 173.573 174.600 -0.167 0.000 1.111 78 S CA 0.172 58.289 58.200 -0.138 0.000 0.887 78 S CB 1.658 64.840 63.200 -0.030 0.000 1.095 78 S HN 0.851 nan 8.310 nan 0.000 0.476 79 G N 1.413 109.903 108.800 -0.516 0.000 2.576 79 G HA2 0.505 4.463 3.960 -0.004 0.000 0.290 79 G HA3 0.505 4.463 3.960 -0.004 0.000 0.290 79 G C -2.186 172.286 174.900 -0.714 0.000 1.442 79 G CA -0.518 44.316 45.100 -0.443 0.000 0.792 79 G HN 0.669 nan 8.290 nan 0.000 0.491 80 Q N -0.268 119.315 119.800 -0.362 0.000 2.325 80 Q HA 0.640 4.978 4.340 -0.004 0.000 0.270 80 Q C -1.187 174.730 176.000 -0.139 0.000 1.020 80 Q CA -0.625 55.048 55.803 -0.218 0.000 0.785 80 Q CB 2.388 31.138 28.738 0.021 0.000 1.259 80 Q HN 0.420 nan 8.270 nan 0.000 0.452 81 V N 5.065 124.915 119.914 -0.106 0.000 2.656 81 V HA 0.571 4.689 4.120 -0.004 0.000 0.307 81 V C -0.399 175.680 176.094 -0.025 0.000 1.051 81 V CA -0.821 61.442 62.300 -0.062 0.000 0.893 81 V CB 1.735 33.530 31.823 -0.047 0.000 0.999 81 V HN 0.733 nan 8.190 nan 0.000 0.426 82 I N 2.560 123.149 120.570 0.031 0.000 2.530 82 I HA 0.778 4.945 4.170 -0.004 0.000 0.297 82 I C -2.653 173.510 176.117 0.077 0.000 1.011 82 I CA -2.548 58.780 61.300 0.047 0.000 1.107 82 I CB 2.530 40.577 38.000 0.078 0.000 1.285 82 I HN 0.383 nan 8.210 nan 0.000 0.436 83 P HA 0.274 nan 4.420 nan 0.000 0.274 83 P C -0.802 176.541 177.300 0.071 0.000 1.231 83 P CA -0.194 62.940 63.100 0.057 0.000 0.790 83 P CB 2.107 33.824 31.700 0.027 0.000 0.951 84 V N 0.956 120.926 119.914 0.093 0.000 3.204 84 V HA 0.446 4.564 4.120 -0.004 0.000 0.298 84 V C -0.522 175.624 176.094 0.087 0.000 1.328 84 V CA -0.469 61.876 62.300 0.075 0.000 1.035 84 V CB 2.652 34.536 31.823 0.102 0.000 1.095 84 V HN 0.835 nan 8.190 nan 0.000 0.442 85 T N 0.775 115.346 114.554 0.027 0.000 2.856 85 T HA 0.779 5.127 4.350 -0.004 0.000 0.283 85 T C -1.088 173.597 174.700 -0.025 0.000 1.008 85 T CA -0.460 61.657 62.100 0.028 0.000 0.997 85 T CB 1.615 70.477 68.868 -0.009 0.000 0.992 85 T HN 0.678 nan 8.240 nan 0.000 0.454 86 F N 3.030 122.829 119.950 -0.252 0.000 2.507 86 F HA 0.563 5.088 4.527 -0.003 0.000 0.328 86 F C 0.698 176.382 175.800 -0.193 0.000 1.136 86 F CA -0.939 56.830 58.000 -0.385 0.000 0.930 86 F CB 1.144 39.619 39.000 -0.876 0.000 1.166 86 F HN 0.861 nan 8.300 nan 0.000 0.436 87 R N 4.345 124.373 120.500 -0.787 0.000 3.525 87 R HA -0.206 4.132 4.340 -0.004 0.000 0.276 87 R C 1.030 177.159 176.300 -0.285 0.000 1.116 87 R CA 0.806 56.543 56.100 -0.604 0.000 0.745 87 R CB -1.910 27.926 30.300 -0.773 0.000 1.185 87 R HN 1.435 nan 8.270 nan 0.000 0.454 88 G N -0.126 108.560 108.800 -0.190 0.000 2.328 88 G HA2 -0.438 3.520 3.960 -0.004 0.000 0.256 88 G HA3 -0.438 3.520 3.960 -0.004 0.000 0.256 88 G C 0.058 174.933 174.900 -0.041 0.000 1.014 88 G CA 0.624 45.666 45.100 -0.096 0.000 0.620 88 G HN 0.596 nan 8.290 nan 0.000 0.530 89 E N 0.977 121.164 120.200 -0.022 0.000 2.376 89 E HA 0.371 4.719 4.350 -0.004 0.000 0.266 89 E C 0.738 177.419 176.600 0.135 0.000 1.009 89 E CA -0.668 55.775 56.400 0.072 0.000 0.902 89 E CB 0.274 30.057 29.700 0.137 0.000 0.972 89 E HN 0.425 nan 8.360 nan 0.000 0.439 90 R N 3.259 123.827 120.500 0.114 0.000 2.316 90 R HA 0.331 4.669 4.340 -0.004 0.000 0.314 90 R C -0.179 176.225 176.300 0.174 0.000 1.069 90 R CA 0.315 56.487 56.100 0.121 0.000 0.959 90 R CB 0.606 30.943 30.300 0.061 0.000 0.987 90 R HN 0.634 nan 8.270 nan 0.000 0.446 91 G N 1.265 110.215 108.800 0.250 0.000 2.976 91 G HA2 0.323 4.281 3.960 -0.004 0.000 0.276 91 G HA3 0.323 4.281 3.960 -0.004 0.000 0.276 91 G C -1.338 173.656 174.900 0.156 0.000 1.207 91 G CA -0.345 44.855 45.100 0.167 0.000 0.803 91 G HN 0.651 nan 8.290 nan 0.000 0.572 92 S N -1.593 114.171 115.700 0.108 0.000 2.607 92 S HA 0.724 5.192 4.470 -0.004 0.000 0.303 92 S C -1.588 173.179 174.600 0.278 0.000 1.086 92 S CA -0.651 57.625 58.200 0.126 0.000 0.995 92 S CB 2.121 65.325 63.200 0.006 0.000 1.084 92 S HN 1.003 nan 8.310 nan 0.000 0.507 93 Y N 1.106 121.457 120.300 0.086 0.000 2.350 93 Y HA 0.498 5.046 4.550 -0.003 0.000 0.338 93 Y C -0.523 175.405 175.900 0.047 0.000 0.961 93 Y CA -0.616 57.535 58.100 0.085 0.000 1.100 93 Y CB 1.797 40.295 38.460 0.064 0.000 1.179 93 Y HN 0.813 nan 8.280 nan 0.000 0.454 94 T N 7.971 122.302 114.554 -0.371 0.000 2.723 94 T HA 0.179 4.526 4.350 -0.004 0.000 0.297 94 T C 1.307 175.618 174.700 -0.649 0.000 0.925 94 T CA -0.145 61.743 62.100 -0.355 0.000 1.030 94 T CB 0.592 69.384 68.868 -0.127 0.000 0.905 94 T HN 0.823 nan 8.240 nan 0.000 0.502 95 L N 2.730 123.702 121.223 -0.419 0.000 2.095 95 L HA 0.321 4.658 4.340 -0.004 0.000 0.204 95 L C 1.018 177.765 176.870 -0.204 0.000 1.080 95 L CA 0.808 55.475 54.840 -0.288 0.000 0.759 95 L CB 0.077 42.092 42.059 -0.074 0.000 0.914 95 L HN 0.737 nan 8.230 nan 0.000 0.439 96 A N -0.640 122.063 122.820 -0.196 0.000 2.540 96 A HA 0.688 5.006 4.320 -0.004 0.000 0.297 96 A C -1.082 176.293 177.584 -0.349 0.000 1.056 96 A CA -0.484 51.405 52.037 -0.245 0.000 0.700 96 A CB 1.315 20.292 19.000 -0.039 0.000 1.280 96 A HN 0.011 nan 8.150 nan 0.000 0.398 97 M N 1.259 120.478 119.600 -0.636 0.000 2.470 97 M HA 0.636 5.113 4.480 -0.004 0.000 0.285 97 M C -1.914 173.857 176.300 -0.882 0.000 1.213 97 M CA -0.053 54.918 55.300 -0.549 0.000 0.901 97 M CB 2.401 34.785 32.600 -0.359 0.000 1.718 97 M HN 0.626 nan 8.290 nan 0.000 0.469 98 F N 2.481 122.381 119.950 -0.082 0.000 2.557 98 F HA 0.685 5.211 4.527 -0.003 0.000 0.316 98 F C -1.085 174.686 175.800 -0.049 0.000 1.141 98 F CA -0.705 57.280 58.000 -0.024 0.000 0.922 98 F CB 1.603 40.634 39.000 0.051 0.000 1.194 98 F HN 0.248 nan 8.300 nan 0.000 0.443 99 L N 2.460 123.725 121.223 0.070 0.000 2.354 99 L HA 0.469 4.807 4.340 -0.004 0.000 0.264 99 L C -0.023 176.858 176.870 0.018 0.000 1.008 99 L CA -0.629 54.225 54.840 0.023 0.000 0.819 99 L CB 1.833 43.821 42.059 -0.118 0.000 1.339 99 L HN 0.585 nan 8.230 nan 0.000 0.420 100 D N -1.111 119.314 120.400 0.042 0.000 2.615 100 D HA 0.243 4.881 4.640 -0.004 0.000 0.236 100 D C -0.668 175.624 176.300 -0.013 0.000 1.233 100 D CA -0.088 53.922 54.000 0.017 0.000 0.829 100 D CB 0.186 41.015 40.800 0.048 0.000 1.024 100 D HN 0.341 nan 8.370 nan 0.000 0.490 101 D N -0.288 120.052 120.400 -0.100 0.000 2.931 101 D HA 0.084 4.722 4.640 -0.004 0.000 0.215 101 D C 0.538 176.696 176.300 -0.237 0.000 1.297 101 D CA -0.392 53.514 54.000 -0.157 0.000 0.892 101 D CB 2.083 42.755 40.800 -0.213 0.000 1.642 101 D HN -0.190 nan 8.370 nan 0.000 0.560 102 Q N 3.705 123.418 119.800 -0.144 0.000 2.033 102 Q HA 0.183 4.521 4.340 -0.004 0.000 0.196 102 Q C -1.302 174.615 176.000 -0.139 0.000 0.970 102 Q CA 1.687 57.419 55.803 -0.120 0.000 0.828 102 Q CB -0.843 27.870 28.738 -0.041 0.000 0.895 102 Q HN 0.375 nan 8.270 nan 0.000 0.440 103 P HA -0.155 nan 4.420 nan 0.000 0.216 103 P C -1.626 175.505 177.300 -0.281 0.000 1.157 103 P CA 2.509 65.644 63.100 0.058 0.000 0.880 103 P CB -1.139 30.722 31.700 0.269 0.000 0.791 104 P HA -0.066 nan 4.420 nan 0.000 0.229 104 P C 1.746 178.525 177.300 -0.868 0.000 1.160 104 P CA 0.978 63.153 63.100 -1.543 0.000 0.777 104 P CB -0.232 30.369 31.700 -1.832 0.000 0.814 105 L N -0.341 120.546 121.223 -0.560 0.000 2.049 105 L HA -0.013 4.325 4.340 -0.004 0.000 0.203 105 L C 2.562 179.258 176.870 -0.290 0.000 1.074 105 L CA 1.534 56.153 54.840 -0.368 0.000 0.749 105 L CB -0.830 41.077 42.059 -0.254 0.000 0.907 105 L HN -0.095 nan 8.230 nan 0.000 0.439 106 A N -0.066 122.614 122.820 -0.233 0.000 1.883 106 A HA -0.196 4.122 4.320 -0.004 0.000 0.217 106 A C 2.255 179.551 177.584 -0.480 0.000 1.186 106 A CA 1.901 53.830 52.037 -0.180 0.000 0.624 106 A CB -1.551 17.477 19.000 0.047 0.000 0.822 106 A HN 0.545 nan 8.150 nan 0.000 0.444 107 G N -0.869 107.420 108.800 -0.852 0.000 2.418 107 G HA2 0.039 3.997 3.960 -0.004 0.000 0.217 107 G HA3 0.039 3.997 3.960 -0.004 0.000 0.217 107 G C 1.552 176.204 174.900 -0.414 0.000 1.158 107 G CA 1.304 45.569 45.100 -1.392 0.000 0.771 107 G HN 0.753 nan 8.290 nan 0.000 0.545 108 G N 0.621 109.274 108.800 -0.246 0.000 2.446 108 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.217 108 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.217 108 G C 1.960 176.972 174.900 0.186 0.000 1.168 108 G CA 0.923 46.073 45.100 0.082 0.000 0.771 108 G HN 0.446 nan 8.290 nan 0.000 0.551 109 R N 0.276 120.763 120.500 -0.022 0.000 2.062 109 R HA -0.010 4.328 4.340 -0.004 0.000 0.231 109 R C 2.580 178.872 176.300 -0.013 0.000 1.136 109 R CA 1.519 57.611 56.100 -0.012 0.000 0.948 109 R CB -0.333 29.935 30.300 -0.053 0.000 0.845 109 R HN 0.428 nan 8.270 nan 0.000 0.430 110 E N 0.192 120.350 120.200 -0.070 0.000 2.216 110 E HA -0.131 4.217 4.350 -0.004 0.000 0.192 110 E C 1.640 178.212 176.600 -0.048 0.000 0.988 110 E CA 0.616 56.996 56.400 -0.032 0.000 0.834 110 E CB 0.151 29.878 29.700 0.045 0.000 0.772 110 E HN 0.094 nan 8.360 nan 0.000 0.479 111 L N -0.631 120.532 121.223 -0.100 0.000 2.296 111 L HA 0.083 4.420 4.340 -0.004 0.000 0.193 111 L C 1.709 178.454 176.870 -0.208 0.000 1.123 111 L CA 1.152 55.864 54.840 -0.213 0.000 0.805 111 L CB -0.388 41.414 42.059 -0.429 0.000 1.004 111 L HN 0.172 nan 8.230 nan 0.000 0.478 112 W N 0.188 121.435 121.300 -0.088 0.000 2.476 112 W HA 0.234 4.892 4.660 -0.003 0.000 0.281 112 W C 1.234 177.615 176.519 -0.229 0.000 1.230 112 W CA 0.926 58.151 57.345 -0.200 0.000 1.287 112 W CB -0.608 28.572 29.460 -0.468 0.000 1.108 112 W HN 0.487 nan 8.180 nan 0.000 0.567 113 G N 0.445 109.287 108.800 0.071 0.000 2.203 113 G HA2 -0.274 3.684 3.960 -0.004 0.000 0.231 113 G HA3 -0.274 3.684 3.960 -0.004 0.000 0.231 113 G C -0.371 174.479 174.900 -0.083 0.000 1.058 113 G CA -0.657 44.439 45.100 -0.007 0.000 0.781 113 G HN 0.013 nan 8.290 nan 0.000 0.496 114 F N 0.763 120.683 119.950 -0.051 0.000 2.518 114 F HA 0.372 4.898 4.527 -0.003 0.000 0.359 114 F C -0.780 174.919 175.800 -0.169 0.000 1.118 114 F CA -1.372 56.533 58.000 -0.158 0.000 1.287 114 F CB 0.824 39.666 39.000 -0.263 0.000 1.132 114 F HN -0.017 nan 8.300 nan 0.000 0.587 115 P HA 0.080 nan 4.420 nan 0.000 0.220 115 P C -0.868 176.311 177.300 -0.202 0.000 1.806 115 P CA -0.119 62.914 63.100 -0.111 0.000 0.976 115 P CB -0.083 31.524 31.700 -0.155 0.000 1.952 116 K N 1.794 122.085 120.400 -0.181 0.000 2.172 116 K HA 0.389 4.707 4.320 -0.004 0.000 0.276 116 K C 0.311 176.788 176.600 -0.205 0.000 1.013 116 K CA -0.427 55.713 56.287 -0.246 0.000 0.913 116 K CB 1.509 33.880 32.500 -0.216 0.000 1.055 116 K HN 0.145 nan 8.250 nan 0.000 0.461 117 K N 0.775 121.025 120.400 -0.249 0.000 2.444 117 K HA 0.509 4.827 4.320 -0.004 0.000 0.252 117 K C -1.043 175.588 176.600 0.051 0.000 0.993 117 K CA -0.961 55.296 56.287 -0.050 0.000 0.847 117 K CB 2.002 34.545 32.500 0.071 0.000 1.340 117 K HN 0.613 nan 8.250 nan 0.000 0.446 118 A N 0.513 123.379 122.820 0.077 0.000 2.371 118 A HA 0.730 5.048 4.320 -0.004 0.000 0.257 118 A C 0.114 177.716 177.584 0.031 0.000 1.089 118 A CA 0.506 52.541 52.037 -0.003 0.000 0.794 118 A CB 0.400 19.334 19.000 -0.110 0.000 1.029 118 A HN 0.761 nan 8.150 nan 0.000 0.488 119 G N 0.534 109.339 108.800 0.009 0.000 2.488 119 G HA2 0.533 4.491 3.960 -0.004 0.000 0.301 119 G HA3 0.533 4.491 3.960 -0.004 0.000 0.301 119 G C -1.703 173.195 174.900 -0.003 0.000 1.339 119 G CA -0.777 44.311 45.100 -0.020 0.000 0.803 119 G HN 0.484 nan 8.290 nan 0.000 0.482 120 K N 1.802 122.205 120.400 0.004 0.000 2.540 120 K HA 0.385 4.703 4.320 -0.004 0.000 0.218 120 K C -2.788 173.854 176.600 0.071 0.000 1.017 120 K CA -1.538 54.765 56.287 0.027 0.000 1.029 120 K CB 2.133 34.634 32.500 0.001 0.000 1.348 120 K HN 0.237 nan 8.250 nan 0.000 0.508 121 P HA 0.356 nan 4.420 nan 0.000 0.284 121 P C -0.622 176.748 177.300 0.116 0.000 1.253 121 P CA -0.527 62.670 63.100 0.162 0.000 0.800 121 P CB 1.076 32.879 31.700 0.171 0.000 0.961 122 R N 1.615 122.183 120.500 0.114 0.000 2.673 122 R HA 0.714 5.051 4.340 -0.004 0.000 0.281 122 R C -1.389 174.915 176.300 0.006 0.000 0.991 122 R CA -1.007 55.123 56.100 0.049 0.000 0.896 122 R CB 1.878 32.196 30.300 0.030 0.000 1.201 122 R HN 0.320 nan 8.270 nan 0.000 0.457 123 L N 2.446 123.662 121.223 -0.012 0.000 2.446 123 L HA 0.418 4.756 4.340 -0.004 0.000 0.268 123 L C -1.312 175.526 176.870 -0.054 0.000 0.975 123 L CA -0.012 54.793 54.840 -0.058 0.000 0.848 123 L CB 1.446 43.492 42.059 -0.022 0.000 1.225 123 L HN 0.742 nan 8.230 nan 0.000 0.410 124 E N 3.782 123.942 120.200 -0.068 0.000 2.366 124 E HA 0.543 4.891 4.350 -0.004 0.000 0.278 124 E C -1.486 175.016 176.600 -0.163 0.000 0.923 124 E CA -1.123 55.203 56.400 -0.124 0.000 0.761 124 E CB 2.068 31.658 29.700 -0.183 0.000 1.231 124 E HN 0.201 nan 8.360 nan 0.000 0.443 125 V N 2.269 122.055 119.914 -0.213 0.000 2.461 125 V HA 0.140 4.258 4.120 -0.004 0.000 0.275 125 V C -0.251 175.612 176.094 -0.386 0.000 1.047 125 V CA -0.245 61.936 62.300 -0.198 0.000 0.955 125 V CB 0.388 32.093 31.823 -0.197 0.000 0.988 125 V HN 0.609 nan 8.190 nan 0.000 0.471 126 H N 5.461 124.474 119.070 -0.096 0.000 2.697 126 H HA 0.370 4.922 4.556 -0.006 0.000 0.270 126 H C 0.366 175.636 175.328 -0.096 0.000 1.188 126 H CA -0.305 55.691 56.048 -0.086 0.000 1.322 126 H CB 1.457 31.177 29.762 -0.070 0.000 1.405 126 H HN 0.852 nan 8.280 nan 0.000 0.502 127 Q N 0.974 120.733 119.800 -0.067 0.000 1.972 127 Q HA -0.300 4.038 4.340 -0.004 0.000 0.352 127 Q C 1.094 177.015 176.000 -0.130 0.000 1.270 127 Q CA 2.403 58.155 55.803 -0.085 0.000 0.950 127 Q CB -0.925 27.796 28.738 -0.028 0.000 2.089 127 Q HN 0.761 nan 8.270 nan 0.000 0.757 128 D N -0.532 119.834 120.400 -0.056 0.000 2.360 128 D HA 0.144 4.782 4.640 -0.004 0.000 0.210 128 D C -0.169 176.152 176.300 0.035 0.000 1.047 128 D CA 0.805 54.792 54.000 -0.022 0.000 0.854 128 D CB 0.218 41.035 40.800 0.029 0.000 0.936 128 D HN 0.282 nan 8.370 nan 0.000 0.514 129 T N 1.128 115.696 114.554 0.023 0.000 2.807 129 T HA 0.384 4.732 4.350 -0.004 0.000 0.279 129 T C -0.585 174.146 174.700 0.051 0.000 0.993 129 T CA -0.762 61.367 62.100 0.048 0.000 0.970 129 T CB 2.098 70.981 68.868 0.025 0.000 0.950 129 T HN -0.047 nan 8.240 nan 0.000 0.441 130 L N 4.929 126.183 121.223 0.052 0.000 2.315 130 L HA 0.448 4.786 4.340 -0.004 0.000 0.283 130 L C -0.778 176.052 176.870 -0.067 0.000 1.089 130 L CA 0.008 54.835 54.840 -0.021 0.000 0.833 130 L CB 0.132 42.113 42.059 -0.129 0.000 1.170 130 L HN 0.458 nan 8.230 nan 0.000 0.442 131 V N 5.164 125.048 119.914 -0.051 0.000 2.357 131 V HA 0.664 4.782 4.120 -0.004 0.000 0.284 131 V C 0.656 176.588 176.094 -0.270 0.000 1.018 131 V CA -0.489 61.740 62.300 -0.118 0.000 0.841 131 V CB 1.126 32.941 31.823 -0.013 0.000 0.991 131 V HN 0.869 nan 8.190 nan 0.000 0.437 132 G N 3.132 111.579 108.800 -0.588 0.000 2.356 132 G HA2 0.658 4.615 3.960 -0.004 0.000 0.322 132 G HA3 0.658 4.615 3.960 -0.004 0.000 0.322 132 G C -0.272 174.005 174.900 -1.039 0.000 1.125 132 G CA -0.269 44.118 45.100 -1.188 0.000 0.885 132 G HN 0.886 nan 8.290 nan 0.000 0.467 133 S N 0.621 116.054 115.700 -0.445 0.000 2.549 133 S HA 0.729 5.197 4.470 -0.004 0.000 0.280 133 S C -1.308 173.443 174.600 0.251 0.000 1.109 133 S CA -0.877 57.296 58.200 -0.045 0.000 0.905 133 S CB 2.120 65.292 63.200 -0.046 0.000 1.081 133 S HN 0.877 nan 8.310 nan 0.000 0.477 134 L N 1.830 123.225 121.223 0.287 0.000 2.376 134 L HA 0.656 4.994 4.340 -0.004 0.000 0.275 134 L C -1.775 175.142 176.870 0.080 0.000 0.987 134 L CA -0.173 54.788 54.840 0.201 0.000 0.828 134 L CB 1.595 43.781 42.059 0.212 0.000 1.249 134 L HN 0.785 nan 8.230 nan 0.000 0.409 135 D N 4.422 124.850 120.400 0.047 0.000 2.192 135 D HA 0.321 4.959 4.640 -0.004 0.000 0.246 135 D C -1.347 174.967 176.300 0.024 0.000 1.042 135 D CA 0.171 54.189 54.000 0.029 0.000 0.847 135 D CB 2.163 42.972 40.800 0.014 0.000 1.186 135 D HN 0.382 nan 8.370 nan 0.000 0.461 136 F N 1.672 121.534 119.950 -0.146 0.000 2.434 136 F HA 0.416 4.941 4.527 -0.003 0.000 0.355 136 F C 0.986 176.734 175.800 -0.086 0.000 1.115 136 F CA 0.099 57.979 58.000 -0.201 0.000 1.010 136 F CB 0.727 39.449 39.000 -0.465 0.000 1.234 136 F HN 0.617 nan 8.300 nan 0.000 0.439 137 G N 6.695 115.394 108.800 -0.169 0.000 2.596 137 G HA2 -0.311 3.647 3.960 -0.004 0.000 0.295 137 G HA3 -0.311 3.647 3.960 -0.004 0.000 0.295 137 G C -1.758 173.154 174.900 0.019 0.000 1.240 137 G CA 0.013 45.085 45.100 -0.046 0.000 0.985 137 G HN 0.555 nan 8.290 nan 0.000 0.555 138 P HA 0.321 nan 4.420 nan 0.000 0.253 138 P C -0.100 177.226 177.300 0.043 0.000 1.281 138 P CA 0.465 63.586 63.100 0.034 0.000 0.792 138 P CB 0.068 31.784 31.700 0.027 0.000 1.193 139 V N 1.094 121.062 119.914 0.090 0.000 2.409 139 V HA 0.327 4.445 4.120 -0.004 0.000 0.291 139 V C 0.446 176.577 176.094 0.062 0.000 1.020 139 V CA -1.044 61.309 62.300 0.089 0.000 0.848 139 V CB 1.849 33.801 31.823 0.216 0.000 0.990 139 V HN -0.086 nan 8.190 nan 0.000 0.430 140 R N 4.409 124.900 120.500 -0.014 0.000 2.370 140 R HA 0.298 4.635 4.340 -0.004 0.000 0.309 140 R C 0.701 177.028 176.300 0.044 0.000 1.059 140 R CA 0.208 56.301 56.100 -0.012 0.000 0.981 140 R CB 0.162 30.413 30.300 -0.080 0.000 0.972 140 R HN 0.808 nan 8.270 nan 0.000 0.437 141 I N 0.518 121.141 120.570 0.090 0.000 3.939 141 I HA 0.493 4.660 4.170 -0.004 0.000 0.313 141 I C 0.170 176.346 176.117 0.098 0.000 1.274 141 I CA -0.224 61.141 61.300 0.108 0.000 1.301 141 I CB 0.583 38.559 38.000 -0.041 0.000 1.105 141 I HN 0.430 nan 8.210 nan 0.000 0.427 142 A N 0.981 123.865 122.820 0.107 0.000 2.459 142 A HA 0.759 5.077 4.320 -0.004 0.000 0.296 142 A C -0.695 176.993 177.584 0.174 0.000 1.039 142 A CA -0.310 51.762 52.037 0.058 0.000 0.698 142 A CB 1.301 20.268 19.000 -0.055 0.000 1.261 142 A HN 0.154 nan 8.150 nan 0.000 0.405 143 T N 1.451 116.057 114.554 0.087 0.000 2.890 143 T HA 0.671 5.019 4.350 -0.004 0.000 0.295 143 T C 0.087 174.775 174.700 -0.021 0.000 0.993 143 T CA -0.093 62.014 62.100 0.011 0.000 0.979 143 T CB 1.597 70.466 68.868 0.001 0.000 0.967 143 T HN 1.232 nan 8.240 nan 0.000 0.441 144 G N 1.664 110.378 108.800 -0.144 0.000 2.448 144 G HA2 0.751 4.708 3.960 -0.004 0.000 0.324 144 G HA3 0.751 4.708 3.960 -0.004 0.000 0.324 144 G C -0.519 174.288 174.900 -0.155 0.000 1.203 144 G CA -0.803 44.266 45.100 -0.053 0.000 0.954 144 G HN 0.798 nan 8.290 nan 0.000 0.480 145 T N -1.226 113.288 114.554 -0.068 0.000 2.903 145 T HA 0.782 5.130 4.350 -0.004 0.000 0.299 145 T C -0.436 174.237 174.700 -0.044 0.000 1.093 145 T CA -0.802 61.253 62.100 -0.074 0.000 1.002 145 T CB 1.913 70.743 68.868 -0.064 0.000 1.127 145 T HN 0.456 nan 8.240 nan 0.000 0.488 146 M N 1.379 120.947 119.600 -0.053 0.000 2.531 146 M HA 0.560 5.038 4.480 -0.004 0.000 0.286 146 M C 0.709 176.963 176.300 -0.077 0.000 1.232 146 M CA -0.934 54.328 55.300 -0.064 0.000 0.877 146 M CB 2.508 35.081 32.600 -0.046 0.000 1.726 146 M HN 1.056 nan 8.290 nan 0.000 0.463 147 G N 0.374 109.060 108.800 -0.189 0.000 2.732 147 G HA2 0.078 4.035 3.960 -0.004 0.000 0.244 147 G HA3 0.078 4.035 3.960 -0.004 0.000 0.244 147 G C -1.485 173.421 174.900 0.010 0.000 1.226 147 G CA 0.039 45.016 45.100 -0.204 0.000 0.860 147 G HN 0.676 nan 8.290 nan 0.000 0.583 148 Y N 0.840 121.195 120.300 0.093 0.000 2.518 148 Y HA 0.283 4.832 4.550 -0.003 0.000 0.344 148 Y C 1.017 177.005 175.900 0.146 0.000 0.982 148 Y CA -0.446 57.706 58.100 0.087 0.000 1.234 148 Y CB 0.225 38.706 38.460 0.035 0.000 1.114 148 Y HN 0.717 nan 8.280 nan 0.000 0.515 149 K N 4.448 124.692 120.400 -0.261 0.000 3.156 149 K HA -0.341 3.977 4.320 -0.004 0.000 0.266 149 K C 0.439 177.115 176.600 0.126 0.000 0.966 149 K CA 0.942 57.035 56.287 -0.325 0.000 0.719 149 K CB -1.526 30.310 32.500 -1.107 0.000 1.333 149 K HN 0.872 nan 8.250 nan 0.000 0.468 150 Y N 0.634 120.959 120.300 0.041 0.000 2.128 150 Y HA -0.230 4.317 4.550 -0.004 0.000 0.284 150 Y C 1.279 177.248 175.900 0.114 0.000 1.154 150 Y CA 1.202 59.350 58.100 0.081 0.000 1.149 150 Y CB 0.288 38.798 38.460 0.084 0.000 0.976 150 Y HN 0.391 nan 8.280 nan 0.000 0.505 151 E N -0.206 120.193 120.200 0.333 0.000 2.308 151 E HA 0.575 4.923 4.350 -0.004 0.000 0.275 151 E C -1.276 175.484 176.600 0.267 0.000 0.890 151 E CA -1.004 55.545 56.400 0.247 0.000 0.754 151 E CB 1.792 31.595 29.700 0.170 0.000 1.207 151 E HN 0.051 nan 8.360 nan 0.000 0.426 152 A N 2.708 125.653 122.820 0.207 0.000 2.531 152 A HA 0.234 4.552 4.320 -0.004 0.000 0.236 152 A C -0.453 177.110 177.584 -0.035 0.000 1.062 152 A CA -0.129 51.934 52.037 0.044 0.000 0.760 152 A CB 0.143 19.152 19.000 0.015 0.000 0.995 152 A HN 0.462 nan 8.150 nan 0.000 0.501 153 L N 1.463 122.591 121.223 -0.159 0.000 2.331 153 L HA 0.383 4.721 4.340 -0.004 0.000 0.275 153 L C -0.035 176.743 176.870 -0.154 0.000 1.022 153 L CA -0.452 54.315 54.840 -0.123 0.000 0.812 153 L CB 1.625 43.604 42.059 -0.133 0.000 1.257 153 L HN 0.758 nan 8.230 nan 0.000 0.435 154 D N 2.275 122.609 120.400 -0.111 0.000 2.368 154 D HA 0.015 4.653 4.640 -0.004 0.000 0.268 154 D C 1.133 177.344 176.300 -0.149 0.000 1.298 154 D CA 0.434 54.369 54.000 -0.109 0.000 0.938 154 D CB 0.641 41.396 40.800 -0.076 0.000 1.101 154 D HN 0.421 nan 8.370 nan 0.000 0.509 155 R N 1.575 121.977 120.500 -0.163 0.000 2.092 155 R HA -0.065 4.273 4.340 -0.004 0.000 0.231 155 R C 2.189 178.391 176.300 -0.163 0.000 1.119 155 R CA 1.105 57.090 56.100 -0.192 0.000 0.970 155 R CB 0.067 30.258 30.300 -0.182 0.000 0.864 155 R HN 0.309 nan 8.270 nan 0.000 0.440 156 S N 0.142 115.770 115.700 -0.120 0.000 2.383 156 S HA -0.115 4.352 4.470 -0.004 0.000 0.227 156 S C 1.940 176.479 174.600 -0.102 0.000 1.026 156 S CA 1.126 59.267 58.200 -0.098 0.000 0.981 156 S CB -0.136 63.020 63.200 -0.072 0.000 0.818 156 S HN 0.497 nan 8.310 nan 0.000 0.472 157 A N 1.589 124.346 122.820 -0.105 0.000 1.855 157 A HA -0.033 4.285 4.320 -0.004 0.000 0.215 157 A C 2.076 179.574 177.584 -0.143 0.000 1.191 157 A CA 1.350 53.325 52.037 -0.104 0.000 0.613 157 A CB -0.894 18.055 19.000 -0.087 0.000 0.829 157 A HN 0.399 nan 8.150 nan 0.000 0.442 158 L N -0.030 121.074 121.223 -0.199 0.000 1.965 158 L HA -0.224 4.114 4.340 -0.004 0.000 0.226 158 L C 2.319 179.021 176.870 -0.280 0.000 1.083 158 L CA 2.229 56.888 54.840 -0.302 0.000 0.790 158 L CB -0.801 40.997 42.059 -0.435 0.000 0.898 158 L HN 0.427 nan 8.230 nan 0.000 0.439 159 L N -0.922 120.159 121.223 -0.237 0.000 2.283 159 L HA -0.319 4.018 4.340 -0.004 0.000 0.217 159 L C 2.445 179.242 176.870 -0.122 0.000 1.104 159 L CA 1.243 55.980 54.840 -0.171 0.000 0.772 159 L CB -0.676 41.307 42.059 -0.127 0.000 0.899 159 L HN 0.544 nan 8.230 nan 0.000 0.439 160 A N -0.764 121.987 122.820 -0.115 0.000 1.855 160 A HA -0.188 4.130 4.320 -0.004 0.000 0.213 160 A C 2.466 180.002 177.584 -0.080 0.000 1.195 160 A CA 1.468 53.457 52.037 -0.081 0.000 0.610 160 A CB -0.732 18.226 19.000 -0.070 0.000 0.837 160 A HN 0.471 nan 8.150 nan 0.000 0.444 161 S N -0.090 115.545 115.700 -0.108 0.000 2.440 161 S HA -0.069 4.399 4.470 -0.004 0.000 0.238 161 S C 1.613 176.149 174.600 -0.107 0.000 1.010 161 S CA 1.415 59.554 58.200 -0.103 0.000 0.972 161 S CB -0.581 62.547 63.200 -0.120 0.000 0.774 161 S HN 0.427 nan 8.310 nan 0.000 0.501 162 L N 0.198 121.346 121.223 -0.125 0.000 2.599 162 L HA 0.298 4.636 4.340 -0.004 0.000 0.230 162 L C 2.496 179.350 176.870 -0.027 0.000 1.141 162 L CA 0.621 55.405 54.840 -0.093 0.000 0.877 162 L CB -0.315 41.669 42.059 -0.126 0.000 1.009 162 L HN 0.517 nan 8.230 nan 0.000 0.447 163 A N -1.175 121.635 122.820 -0.017 0.000 2.167 163 A HA 0.092 4.410 4.320 -0.004 0.000 0.208 163 A C 0.888 178.530 177.584 0.096 0.000 1.198 163 A CA -0.247 51.819 52.037 0.048 0.000 0.863 163 A CB 0.107 19.112 19.000 0.009 0.000 0.904 163 A HN 0.241 nan 8.150 nan 0.000 0.484 164 E N 1.532 121.734 120.200 0.003 0.000 2.508 164 E HA 0.057 4.405 4.350 -0.004 0.000 0.266 164 E C -2.249 174.230 176.600 -0.201 0.000 1.010 164 E CA -1.091 55.284 56.400 -0.041 0.000 0.955 164 E CB 0.410 30.067 29.700 -0.072 0.000 0.946 164 E HN 0.313 nan 8.360 nan 0.000 0.454 165 P HA 0.048 nan 4.420 nan 0.000 0.275 165 P C -1.083 175.654 177.300 -0.938 0.000 1.228 165 P CA -0.135 62.452 63.100 -0.855 0.000 0.786 165 P CB 0.691 31.948 31.700 -0.738 0.000 0.927 166 N N 2.259 120.266 118.700 -1.155 0.000 2.392 166 N HA 0.357 5.095 4.740 -0.004 0.000 0.283 166 N C -0.714 174.299 175.510 -0.828 0.000 1.003 166 N CA -0.195 52.284 53.050 -0.951 0.000 0.892 166 N CB 0.839 38.541 38.487 -1.309 0.000 1.193 166 N HN 0.284 nan 8.380 nan 0.000 0.487 167 F N 1.416 121.305 119.950 -0.103 0.000 2.450 167 F HA 0.562 5.087 4.527 -0.004 0.000 0.332 167 F C 0.366 176.240 175.800 0.124 0.000 1.093 167 F CA -0.715 57.294 58.000 0.015 0.000 1.003 167 F CB 1.379 40.387 39.000 0.014 0.000 1.151 167 F HN 0.054 nan 8.300 nan 0.000 0.474 168 L N 3.526 124.922 121.223 0.288 0.000 2.401 168 L HA 0.477 4.815 4.340 -0.004 0.000 0.266 168 L C -1.252 175.746 176.870 0.213 0.000 0.991 168 L CA -1.125 53.804 54.840 0.149 0.000 0.818 168 L CB 2.345 44.371 42.059 -0.055 0.000 1.321 168 L HN 0.417 nan 8.230 nan 0.000 0.413 169 L N 3.606 124.972 121.223 0.238 0.000 2.288 169 L HA 0.307 4.645 4.340 -0.004 0.000 0.283 169 L C 0.155 177.067 176.870 0.070 0.000 1.072 169 L CA 0.012 54.958 54.840 0.177 0.000 0.862 169 L CB 0.295 42.475 42.059 0.202 0.000 1.245 169 L HN 0.447 nan 8.230 nan 0.000 0.432 170 K N 5.751 126.188 120.400 0.062 0.000 2.378 170 K HA 0.362 4.679 4.320 -0.004 0.000 0.288 170 K C -1.054 175.557 176.600 0.019 0.000 1.057 170 K CA -0.019 56.287 56.287 0.030 0.000 0.971 170 K CB 0.232 32.752 32.500 0.034 0.000 0.975 170 K HN 0.682 nan 8.250 nan 0.000 0.475 171 I N 5.969 126.540 120.570 0.001 0.000 2.498 171 I HA 0.371 4.539 4.170 -0.004 0.000 0.290 171 I C -0.641 175.477 176.117 0.001 0.000 1.032 171 I CA -0.956 60.340 61.300 -0.008 0.000 1.073 171 I CB 1.742 39.727 38.000 -0.025 0.000 1.251 171 I HN 0.421 nan 8.210 nan 0.000 0.426 172 I N 7.293 127.868 120.570 0.009 0.000 2.534 172 I HA 0.367 4.535 4.170 -0.004 0.000 0.288 172 I C -2.437 173.699 176.117 0.033 0.000 1.077 172 I CA -2.113 59.198 61.300 0.018 0.000 1.051 172 I CB 2.290 40.303 38.000 0.021 0.000 1.234 172 I HN 0.218 nan 8.210 nan 0.000 0.425 173 P HA 0.117 nan 4.420 nan 0.000 0.272 173 P C -0.472 176.891 177.300 0.104 0.000 1.223 173 P CA 0.034 63.169 63.100 0.058 0.000 0.784 173 P CB 0.877 32.598 31.700 0.035 0.000 0.923 174 H N 1.167 120.236 119.070 -0.000 0.000 2.597 174 H HA 0.080 4.634 4.556 -0.004 0.000 0.370 174 H C 1.385 176.714 175.328 0.001 0.000 1.281 174 H CA -0.240 55.809 56.048 0.000 0.000 1.422 174 H CB 0.650 30.413 29.762 0.001 0.000 1.524 174 H HN 0.143 nan 8.280 nan 0.000 0.607 175 V N 0.088 119.709 119.914 -0.488 0.000 2.660 175 V HA -0.213 3.905 4.120 -0.004 0.000 0.257 175 V C 1.217 177.183 176.094 -0.214 0.000 1.088 175 V CA 2.119 64.221 62.300 -0.331 0.000 1.106 175 V CB -0.653 30.950 31.823 -0.366 0.000 0.686 175 V HN 0.855 nan 8.190 nan 0.000 0.481 176 D N -0.147 120.132 120.400 -0.201 0.000 2.339 176 D HA 0.291 4.928 4.640 -0.004 0.000 0.217 176 D C 1.663 177.965 176.300 0.003 0.000 1.050 176 D CA 0.751 54.719 54.000 -0.054 0.000 0.856 176 D CB 0.349 41.155 40.800 0.010 0.000 0.922 176 D HN 0.831 nan 8.370 nan 0.000 0.518 177 G N 0.359 109.168 108.800 0.016 0.000 2.234 177 G HA2 -0.283 3.674 3.960 -0.004 0.000 0.235 177 G HA3 -0.283 3.674 3.960 -0.004 0.000 0.235 177 G C 0.458 175.386 174.900 0.047 0.000 0.997 177 G CA 0.314 45.430 45.100 0.027 0.000 0.623 177 G HN 0.852 nan 8.290 nan 0.000 0.514 178 S N 1.818 117.563 115.700 0.075 0.000 2.585 178 S HA 0.598 5.066 4.470 -0.004 0.000 0.273 178 S C -2.021 172.622 174.600 0.072 0.000 1.339 178 S CA -0.519 57.722 58.200 0.068 0.000 1.028 178 S CB 1.706 64.950 63.200 0.073 0.000 0.906 178 S HN 0.378 nan 8.310 nan 0.000 0.528 179 P HA 0.283 nan 4.420 nan 0.000 0.276 179 P C -0.077 177.234 177.300 0.018 0.000 1.253 179 P CA -0.340 62.776 63.100 0.027 0.000 0.766 179 P CB 1.104 32.806 31.700 0.004 0.000 0.845 180 R N 4.021 124.539 120.500 0.031 0.000 2.112 180 R HA 0.247 4.585 4.340 -0.004 0.000 0.216 180 R C 0.546 176.841 176.300 -0.008 0.000 1.080 180 R CA 1.103 57.197 56.100 -0.009 0.000 0.996 180 R CB -0.130 30.200 30.300 0.048 0.000 0.902 180 R HN 0.453 nan 8.270 nan 0.000 0.449 181 I N -0.545 120.031 120.570 0.010 0.000 2.498 181 I HA 0.284 4.452 4.170 -0.004 0.000 0.290 181 I C -1.204 174.923 176.117 0.017 0.000 1.032 181 I CA -0.984 60.323 61.300 0.013 0.000 1.073 181 I CB 2.306 40.314 38.000 0.014 0.000 1.251 181 I HN 0.009 nan 8.210 nan 0.000 0.426 182 C N 6.747 126.069 119.300 0.037 0.000 3.102 182 C HA 0.466 4.924 4.460 -0.004 0.000 0.363 182 C C -1.107 173.989 174.990 0.176 0.000 1.048 182 C CA -0.068 58.972 59.018 0.037 0.000 1.330 182 C CB -0.258 27.471 27.740 -0.018 0.000 1.771 182 C HN 0.944 nan 8.230 nan 0.000 0.526 183 E N 4.944 125.257 120.200 0.189 0.000 2.372 183 E HA 0.478 4.826 4.350 -0.004 0.000 0.279 183 E C -1.480 175.284 176.600 0.273 0.000 0.946 183 E CA -0.951 55.622 56.400 0.288 0.000 0.769 183 E CB 1.213 30.995 29.700 0.136 0.000 1.230 183 E HN 0.540 nan 8.360 nan 0.000 0.442 184 L N 1.995 123.414 121.223 0.326 0.000 2.410 184 L HA 0.284 4.622 4.340 -0.004 0.000 0.273 184 L C -0.394 176.560 176.870 0.140 0.000 1.144 184 L CA -0.638 54.310 54.840 0.181 0.000 0.863 184 L CB 0.785 42.835 42.059 -0.015 0.000 1.140 184 L HN 0.365 nan 8.230 nan 0.000 0.463 185 V N 4.553 124.566 119.914 0.165 0.000 2.513 185 V HA 0.453 4.571 4.120 -0.004 0.000 0.299 185 V C 0.111 176.335 176.094 0.218 0.000 1.035 185 V CA -0.742 61.659 62.300 0.169 0.000 0.889 185 V CB 1.917 33.820 31.823 0.133 0.000 0.988 185 V HN 0.705 nan 8.190 nan 0.000 0.440 186 R N 3.750 124.362 120.500 0.187 0.000 2.393 186 R HA 0.599 4.937 4.340 -0.004 0.000 0.310 186 R C -1.615 174.724 176.300 0.065 0.000 0.968 186 R CA -0.420 55.693 56.100 0.021 0.000 0.867 186 R CB 1.470 31.828 30.300 0.096 0.000 1.124 186 R HN 0.825 nan 8.270 nan 0.000 0.450 187 Y N 0.885 121.066 120.300 -0.198 0.000 2.581 187 Y HA 0.538 5.086 4.550 -0.004 0.000 0.345 187 Y C -1.455 174.281 175.900 -0.273 0.000 1.036 187 Y CA -1.084 56.987 58.100 -0.049 0.000 1.042 187 Y CB 1.599 40.140 38.460 0.136 0.000 1.289 187 Y HN 0.465 nan 8.280 nan 0.000 0.471 188 H N 0.889 120.057 119.070 0.164 0.000 2.690 188 H HA 0.397 4.951 4.556 -0.004 0.000 0.368 188 H C -0.914 174.555 175.328 0.235 0.000 1.150 188 H CA -0.588 55.490 56.048 0.050 0.000 1.174 188 H CB 2.453 32.241 29.762 0.044 0.000 1.684 188 H HN 0.849 nan 8.280 nan 0.000 0.538 189 T N 0.341 115.048 114.554 0.255 0.000 2.743 189 T HA 0.408 4.756 4.350 -0.004 0.000 0.293 189 T C 0.599 175.423 174.700 0.205 0.000 0.945 189 T CA -0.806 61.444 62.100 0.251 0.000 1.030 189 T CB 0.743 69.723 68.868 0.186 0.000 0.912 189 T HN 0.648 nan 8.240 nan 0.000 0.483 190 T N -0.631 114.048 114.554 0.207 0.000 2.883 190 T HA 0.539 4.887 4.350 -0.004 0.000 0.284 190 T C -0.195 174.583 174.700 0.130 0.000 1.041 190 T CA -0.708 61.478 62.100 0.144 0.000 1.007 190 T CB 0.884 69.829 68.868 0.128 0.000 1.220 190 T HN 0.596 nan 8.240 nan 0.000 0.552 191 D N -0.082 120.372 120.400 0.091 0.000 2.802 191 D HA -0.136 4.502 4.640 -0.004 0.000 0.229 191 D C -0.548 175.803 176.300 0.085 0.000 1.203 191 D CA 0.314 54.361 54.000 0.078 0.000 0.712 191 D CB -1.305 39.545 40.800 0.084 0.000 0.973 191 D HN 0.568 nan 8.370 nan 0.000 0.407 192 V N 0.771 120.725 119.914 0.066 0.000 2.461 192 V HA 0.659 4.776 4.120 -0.004 0.000 0.275 192 V C 0.936 177.053 176.094 0.038 0.000 1.047 192 V CA -0.052 62.285 62.300 0.062 0.000 0.955 192 V CB 1.432 33.276 31.823 0.035 0.000 0.988 192 V HN 0.526 nan 8.190 nan 0.000 0.471 193 A N 6.758 129.609 122.820 0.052 0.000 2.323 193 A HA 0.662 4.980 4.320 -0.004 0.000 0.305 193 A C -0.385 177.218 177.584 0.031 0.000 1.275 193 A CA -0.587 51.468 52.037 0.031 0.000 0.804 193 A CB 0.300 19.325 19.000 0.040 0.000 1.152 193 A HN 0.652 nan 8.150 nan 0.000 0.487 194 I N 2.816 123.377 120.570 -0.015 0.000 2.587 194 I HA 0.044 4.212 4.170 -0.004 0.000 0.284 194 I C 0.941 177.036 176.117 -0.037 0.000 1.134 194 I CA 0.539 61.815 61.300 -0.041 0.000 1.410 194 I CB 0.560 38.478 38.000 -0.137 0.000 1.392 194 I HN 0.782 nan 8.210 nan 0.000 0.545 195 K N 4.201 124.599 120.400 -0.003 0.000 2.284 195 K HA 0.258 4.575 4.320 -0.004 0.000 0.198 195 K C 0.839 177.407 176.600 -0.055 0.000 1.048 195 K CA 0.222 56.515 56.287 0.010 0.000 0.987 195 K CB 0.605 33.152 32.500 0.078 0.000 0.800 195 K HN 0.848 nan 8.250 nan 0.000 0.486 196 G N 0.154 108.822 108.800 -0.220 0.000 2.556 196 G HA2 0.559 4.517 3.960 -0.004 0.000 0.294 196 G HA3 0.559 4.517 3.960 -0.004 0.000 0.294 196 G C -2.023 172.163 174.900 -1.189 0.000 1.516 196 G CA -0.475 44.185 45.100 -0.733 0.000 0.824 196 G HN 0.099 nan 8.290 nan 0.000 0.535 197 A N 0.843 122.731 122.820 -1.553 0.000 2.488 197 A HA 0.921 5.239 4.320 -0.004 0.000 0.298 197 A C -1.535 175.422 177.584 -1.044 0.000 1.044 197 A CA -0.665 50.790 52.037 -0.971 0.000 0.693 197 A CB 1.439 20.151 19.000 -0.480 0.000 1.272 197 A HN 0.873 nan 8.150 nan 0.000 0.402 198 W N 0.676 121.986 121.300 0.017 0.000 3.167 198 W HA 0.614 5.273 4.660 -0.003 0.000 0.324 198 W C 0.041 176.608 176.519 0.080 0.000 1.230 198 W CA -0.256 57.105 57.345 0.027 0.000 1.184 198 W CB 2.216 31.666 29.460 -0.016 0.000 1.414 198 W HN 1.073 nan 8.180 nan 0.000 0.551 199 S N 0.873 116.753 115.700 0.300 0.000 2.677 199 S HA 0.987 5.454 4.470 -0.004 0.000 0.304 199 S C -0.670 174.040 174.600 0.182 0.000 1.108 199 S CA -0.348 57.978 58.200 0.209 0.000 0.944 199 S CB 2.696 65.979 63.200 0.138 0.000 1.127 199 S HN 1.193 nan 8.310 nan 0.000 0.511 200 A N 0.432 123.291 122.820 0.064 0.000 2.522 200 A HA 0.743 5.061 4.320 -0.004 0.000 0.291 200 A C -3.388 174.100 177.584 -0.161 0.000 1.039 200 A CA -1.170 50.773 52.037 -0.156 0.000 0.643 200 A CB -0.254 18.566 19.000 -0.301 0.000 1.310 200 A HN 0.648 nan 8.150 nan 0.000 0.436 201 P HA 0.459 nan 4.420 nan 0.000 0.269 201 P C 0.229 177.468 177.300 -0.103 0.000 1.209 201 P CA 0.518 63.533 63.100 -0.141 0.000 0.776 201 P CB 0.920 32.527 31.700 -0.154 0.000 0.876 202 G N 0.037 108.818 108.800 -0.033 0.000 2.605 202 G HA2 0.656 4.614 3.960 -0.004 0.000 0.296 202 G HA3 0.656 4.614 3.960 -0.004 0.000 0.296 202 G C -1.337 173.564 174.900 0.002 0.000 1.304 202 G CA -0.597 44.501 45.100 -0.003 0.000 0.941 202 G HN 0.599 nan 8.290 nan 0.000 0.475 203 S N -1.162 114.540 115.700 0.004 0.000 2.579 203 S HA 0.796 5.264 4.470 -0.004 0.000 0.272 203 S C -1.728 172.866 174.600 -0.009 0.000 1.141 203 S CA -0.775 57.417 58.200 -0.012 0.000 0.843 203 S CB 2.129 65.310 63.200 -0.031 0.000 1.122 203 S HN 1.303 nan 8.310 nan 0.000 0.468 204 L N 1.033 122.221 121.223 -0.057 0.000 2.505 204 L HA 0.689 5.026 4.340 -0.004 0.000 0.266 204 L C -1.074 175.678 176.870 -0.197 0.000 0.954 204 L CA -0.122 54.653 54.840 -0.108 0.000 0.852 204 L CB 1.909 43.885 42.059 -0.138 0.000 1.282 204 L HN 1.039 nan 8.230 nan 0.000 0.403 205 E N 4.574 124.652 120.200 -0.204 0.000 2.210 205 E HA 0.669 5.017 4.350 -0.004 0.000 0.266 205 E C -1.765 174.586 176.600 -0.416 0.000 0.883 205 E CA -0.626 55.593 56.400 -0.301 0.000 0.761 205 E CB 1.481 31.037 29.700 -0.239 0.000 1.156 205 E HN 0.675 nan 8.360 nan 0.000 0.412 206 L N 4.155 125.063 121.223 -0.526 0.000 2.346 206 L HA 0.551 4.889 4.340 -0.004 0.000 0.274 206 L C -0.378 176.143 176.870 -0.582 0.000 1.007 206 L CA -0.984 53.576 54.840 -0.467 0.000 0.818 206 L CB 1.690 43.541 42.059 -0.347 0.000 1.284 206 L HN 0.544 nan 8.230 nan 0.000 0.424 207 H N 1.399 120.420 119.070 -0.082 0.000 2.690 207 H HA 0.417 4.971 4.556 -0.002 0.000 0.368 207 H C -2.414 172.897 175.328 -0.028 0.000 1.150 207 H CA -1.754 54.264 56.048 -0.049 0.000 1.174 207 H CB 2.256 31.998 29.762 -0.034 0.000 1.684 207 H HN 0.349 nan 8.280 nan 0.000 0.538 208 P HA 0.083 nan 4.420 nan 0.000 0.272 208 P C -0.339 177.007 177.300 0.077 0.000 1.230 208 P CA 0.317 63.448 63.100 0.051 0.000 0.788 208 P CB 1.489 33.200 31.700 0.017 0.000 0.949 209 H N -0.162 118.871 119.070 -0.061 0.000 3.129 209 H HA 0.299 4.852 4.556 -0.005 0.000 0.342 209 H C 0.468 175.724 175.328 -0.120 0.000 1.092 209 H CA -0.139 55.845 56.048 -0.106 0.000 1.310 209 H CB 2.189 31.831 29.762 -0.200 0.000 1.932 209 H HN 0.404 nan 8.280 nan 0.000 0.507 210 A N 3.747 126.504 122.820 -0.106 0.000 1.948 210 A HA -0.149 4.168 4.320 -0.004 0.000 0.220 210 A C 1.362 178.994 177.584 0.079 0.000 1.177 210 A CA 1.679 53.707 52.037 -0.017 0.000 0.636 210 A CB -0.015 18.936 19.000 -0.083 0.000 0.815 210 A HN 0.370 nan 8.150 nan 0.000 0.449 211 L N -2.542 118.809 121.223 0.213 0.000 2.731 211 L HA 0.439 4.777 4.340 -0.004 0.000 0.240 211 L C 0.938 177.615 176.870 -0.322 0.000 1.120 211 L CA 0.826 55.651 54.840 -0.025 0.000 0.913 211 L CB 0.387 42.469 42.059 0.038 0.000 1.213 211 L HN 0.316 nan 8.230 nan 0.000 0.515 212 A N 0.577 123.159 122.820 -0.397 0.000 3.216 212 A HA 0.604 4.922 4.320 -0.004 0.000 0.321 212 A C -2.305 175.230 177.584 -0.082 0.000 1.042 212 A CA -0.611 51.215 52.037 -0.351 0.000 0.838 212 A CB 0.073 18.461 19.000 -1.019 0.000 1.136 212 A HN -0.042 nan 8.150 nan 0.000 0.483 213 P HA 0.104 nan 4.420 nan 0.000 0.220 213 P C 1.172 178.525 177.300 0.088 0.000 1.778 213 P CA 0.102 63.232 63.100 0.050 0.000 0.912 213 P CB -0.118 31.610 31.700 0.048 0.000 1.861 214 V N -1.653 118.325 119.914 0.107 0.000 2.626 214 V HA -0.134 3.984 4.120 -0.004 0.000 0.252 214 V C 2.165 178.326 176.094 0.112 0.000 1.067 214 V CA 1.742 64.144 62.300 0.169 0.000 1.081 214 V CB -1.714 30.268 31.823 0.264 0.000 0.686 214 V HN 0.189 nan 8.190 nan 0.000 0.468 215 A N 0.365 123.209 122.820 0.041 0.000 2.168 215 A HA 0.353 4.671 4.320 -0.004 0.000 0.215 215 A C 2.345 179.946 177.584 0.028 0.000 1.152 215 A CA 1.362 53.398 52.037 -0.002 0.000 0.716 215 A CB -0.730 18.253 19.000 -0.027 0.000 0.794 215 A HN 0.966 nan 8.150 nan 0.000 0.465 216 A N -0.945 121.908 122.820 0.055 0.000 2.067 216 A HA 0.198 4.516 4.320 -0.004 0.000 0.219 216 A C 0.700 178.332 177.584 0.081 0.000 1.158 216 A CA 0.646 52.718 52.037 0.058 0.000 0.661 216 A CB -0.251 18.783 19.000 0.058 0.000 0.801 216 A HN 0.348 nan 8.150 nan 0.000 0.452 217 L N 1.939 123.237 121.223 0.124 0.000 2.314 217 L HA 0.325 4.663 4.340 -0.004 0.000 0.275 217 L C -2.333 174.679 176.870 0.237 0.000 1.068 217 L CA -2.010 52.939 54.840 0.182 0.000 0.894 217 L CB 1.104 43.291 42.059 0.213 0.000 1.275 217 L HN 0.061 nan 8.230 nan 0.000 0.432 218 P HA 0.090 nan 4.420 nan 0.000 0.275 218 P C -0.355 176.972 177.300 0.045 0.000 1.228 218 P CA -0.289 62.838 63.100 0.046 0.000 0.786 218 P CB 1.210 32.922 31.700 0.020 0.000 0.927 219 V N 4.775 124.561 119.914 -0.212 0.000 2.326 219 V HA 0.018 4.135 4.120 -0.004 0.000 0.249 219 V C 1.846 177.887 176.094 -0.088 0.000 1.114 219 V CA 0.334 62.420 62.300 -0.356 0.000 1.028 219 V CB -0.710 30.739 31.823 -0.622 0.000 1.170 219 V HN 0.497 nan 8.190 nan 0.000 0.494 220 L N 2.295 123.552 121.223 0.057 0.000 2.102 220 L HA 0.257 4.595 4.340 -0.004 0.000 0.202 220 L C 1.094 177.986 176.870 0.037 0.000 1.076 220 L CA 1.093 55.960 54.840 0.045 0.000 0.761 220 L CB 0.192 42.293 42.059 0.071 0.000 0.921 220 L HN 0.607 nan 8.230 nan 0.000 0.444 221 E N -0.182 120.064 120.200 0.077 0.000 2.311 221 E HA 0.253 4.600 4.350 -0.004 0.000 0.281 221 E C -1.435 175.228 176.600 0.106 0.000 0.905 221 E CA -0.405 56.034 56.400 0.064 0.000 0.778 221 E CB 2.578 32.313 29.700 0.058 0.000 1.240 221 E HN -0.243 nan 8.360 nan 0.000 0.410 222 V N 6.163 126.123 119.914 0.076 0.000 2.572 222 V HA 0.060 4.178 4.120 -0.004 0.000 0.291 222 V C 1.197 177.348 176.094 0.094 0.000 1.039 222 V CA 0.427 62.791 62.300 0.106 0.000 1.055 222 V CB 0.936 32.797 31.823 0.063 0.000 0.969 222 V HN 0.744 nan 8.190 nan 0.000 0.482 223 L N 3.624 124.914 121.223 0.111 0.000 2.388 223 L HA 0.273 4.611 4.340 -0.004 0.000 0.209 223 L C 0.829 177.742 176.870 0.072 0.000 1.061 223 L CA 0.591 55.479 54.840 0.080 0.000 0.834 223 L CB 0.363 42.465 42.059 0.072 0.000 1.029 223 L HN 0.816 nan 8.230 nan 0.000 0.473 224 S N -0.976 114.777 115.700 0.088 0.000 2.587 224 S HA 0.784 5.252 4.470 -0.004 0.000 0.269 224 S C -1.214 173.449 174.600 0.105 0.000 1.154 224 S CA -0.399 57.850 58.200 0.083 0.000 0.824 224 S CB 2.188 65.432 63.200 0.074 0.000 1.118 224 S HN 0.079 nan 8.310 nan 0.000 0.462 225 A N 1.065 123.944 122.820 0.100 0.000 2.414 225 A HA 0.943 5.261 4.320 -0.004 0.000 0.306 225 A C -0.644 177.032 177.584 0.153 0.000 1.054 225 A CA -0.879 51.233 52.037 0.126 0.000 0.724 225 A CB 1.472 20.528 19.000 0.094 0.000 1.267 225 A HN 0.849 nan 8.150 nan 0.000 0.418 226 R N 0.462 121.087 120.500 0.208 0.000 2.673 226 R HA 0.557 4.895 4.340 -0.004 0.000 0.281 226 R C -1.206 175.323 176.300 0.382 0.000 0.991 226 R CA -0.571 55.697 56.100 0.280 0.000 0.896 226 R CB 2.161 32.625 30.300 0.272 0.000 1.201 226 R HN 0.913 nan 8.270 nan 0.000 0.457 227 H N 3.536 122.799 119.070 0.321 0.000 2.667 227 H HA 0.548 5.102 4.556 -0.003 0.000 0.353 227 H C -1.532 174.095 175.328 0.498 0.000 1.072 227 H CA -0.876 55.365 56.048 0.321 0.000 1.214 227 H CB 1.106 31.034 29.762 0.276 0.000 1.600 227 H HN 0.534 nan 8.280 nan 0.000 0.527 228 F N 2.335 122.456 119.950 0.284 0.000 2.678 228 F HA 0.587 5.112 4.527 -0.002 0.000 0.308 228 F C -2.349 173.549 175.800 0.164 0.000 1.118 228 F CA -0.946 57.082 58.000 0.046 0.000 0.959 228 F CB 0.772 39.705 39.000 -0.111 0.000 1.305 228 F HN 0.162 nan 8.300 nan 0.000 0.443 229 V N 1.869 121.950 119.914 0.279 0.000 2.680 229 V HA 0.778 4.895 4.120 -0.004 0.000 0.309 229 V C -0.275 175.970 176.094 0.251 0.000 1.052 229 V CA -0.551 61.893 62.300 0.239 0.000 0.908 229 V CB 1.431 33.388 31.823 0.223 0.000 1.001 229 V HN 1.360 nan 8.190 nan 0.000 0.431 230 C N 1.190 120.641 119.300 0.251 0.000 3.321 230 C HA 0.767 5.225 4.460 -0.004 0.000 0.329 230 C C -1.578 173.531 174.990 0.199 0.000 1.394 230 C CA -0.812 58.337 59.018 0.219 0.000 1.291 230 C CB 1.741 29.641 27.740 0.266 0.000 1.606 230 C HN 0.715 nan 8.230 nan 0.000 0.463 231 D N 1.973 122.473 120.400 0.166 0.000 2.185 231 D HA 0.838 5.476 4.640 -0.004 0.000 0.247 231 D C -0.160 176.254 176.300 0.191 0.000 1.027 231 D CA -0.063 54.042 54.000 0.176 0.000 0.861 231 D CB 1.738 42.615 40.800 0.128 0.000 1.202 231 D HN 0.976 nan 8.370 nan 0.000 0.453 232 L N -1.856 119.516 121.223 0.247 0.000 2.838 232 L HA 0.654 4.991 4.340 -0.004 0.000 0.266 232 L C -1.480 175.585 176.870 0.324 0.000 1.040 232 L CA -0.678 54.309 54.840 0.245 0.000 0.906 232 L CB 1.724 43.915 42.059 0.221 0.000 1.501 232 L HN 0.211 nan 8.230 nan 0.000 0.407 233 T N 2.610 117.338 114.554 0.291 0.000 2.807 233 T HA 0.475 4.823 4.350 -0.004 0.000 0.279 233 T C -0.195 174.740 174.700 0.391 0.000 0.993 233 T CA -0.357 61.949 62.100 0.344 0.000 0.970 233 T CB 1.678 70.693 68.868 0.244 0.000 0.950 233 T HN 0.519 nan 8.240 nan 0.000 0.441 234 L N 4.045 125.577 121.223 0.515 0.000 2.312 234 L HA 0.271 4.609 4.340 -0.004 0.000 0.287 234 L C -0.401 176.841 176.870 0.619 0.000 1.091 234 L CA -0.573 54.560 54.840 0.487 0.000 0.846 234 L CB 0.284 42.588 42.059 0.408 0.000 1.219 234 L HN 0.613 nan 8.230 nan 0.000 0.439 235 D N 4.554 125.284 120.400 0.550 0.000 2.372 235 D HA 0.201 4.839 4.640 -0.004 0.000 0.243 235 D C 0.321 177.041 176.300 0.701 0.000 1.121 235 D CA -0.118 54.198 54.000 0.526 0.000 0.898 235 D CB 1.252 42.289 40.800 0.396 0.000 1.202 235 D HN 0.372 nan 8.370 nan 0.000 0.428 236 L N 1.085 122.606 121.223 0.496 0.000 2.514 236 L HA 0.169 4.506 4.340 -0.004 0.000 0.280 236 L C 1.520 178.571 176.870 0.302 0.000 1.223 236 L CA 0.044 55.041 54.840 0.262 0.000 0.864 236 L CB 0.032 42.149 42.059 0.097 0.000 1.118 236 L HN 0.320 nan 8.230 nan 0.000 0.494 237 G N 1.160 110.095 108.800 0.225 0.000 2.588 237 G HA2 0.561 4.519 3.960 -0.004 0.000 0.281 237 G HA3 0.561 4.519 3.960 -0.004 0.000 0.281 237 G C -0.367 174.634 174.900 0.169 0.000 1.236 237 G CA -0.211 45.063 45.100 0.289 0.000 0.969 237 G HN 0.653 nan 8.290 nan 0.000 0.504 238 T N -2.988 111.671 114.554 0.175 0.000 2.893 238 T HA 0.532 4.879 4.350 -0.004 0.000 0.291 238 T C -0.502 174.278 174.700 0.133 0.000 1.028 238 T CA -0.722 61.461 62.100 0.137 0.000 0.995 238 T CB 1.716 70.673 68.868 0.148 0.000 1.051 238 T HN 0.385 nan 8.240 nan 0.000 0.470 239 V N 3.301 123.278 119.914 0.104 0.000 2.470 239 V HA 0.223 4.341 4.120 -0.004 0.000 0.276 239 V C 1.462 177.628 176.094 0.122 0.000 1.040 239 V CA 0.012 62.371 62.300 0.099 0.000 1.008 239 V CB 0.761 32.620 31.823 0.061 0.000 0.990 239 V HN 0.940 nan 8.190 nan 0.000 0.477 240 V N 1.967 121.965 119.914 0.139 0.000 3.605 240 V HA 0.515 4.632 4.120 -0.004 0.000 0.284 240 V C -0.045 176.188 176.094 0.231 0.000 1.386 240 V CA 0.147 62.563 62.300 0.194 0.000 1.053 240 V CB -0.009 31.978 31.823 0.274 0.000 0.857 240 V HN 0.575 nan 8.190 nan 0.000 0.436 241 F N 1.298 121.214 119.950 -0.056 0.000 2.767 241 F HA 0.575 5.100 4.527 -0.004 0.000 0.341 241 F C -1.685 174.052 175.800 -0.106 0.000 1.192 241 F CA -0.890 57.039 58.000 -0.118 0.000 1.127 241 F CB 1.434 40.271 39.000 -0.272 0.000 1.388 241 F HN 0.030 nan 8.300 nan 0.000 0.574 242 D N 4.782 124.828 120.400 -0.589 0.000 2.392 242 D HA 0.192 4.829 4.640 -0.004 0.000 0.228 242 D C 0.416 176.383 176.300 -0.555 0.000 1.074 242 D CA -0.069 53.719 54.000 -0.353 0.000 0.838 242 D CB 0.709 41.386 40.800 -0.205 0.000 1.067 242 D HN 0.570 nan 8.370 nan 0.000 0.511 243 Y N 2.270 122.413 120.300 -0.261 0.000 2.497 243 Y HA -0.021 4.527 4.550 -0.003 0.000 0.292 243 Y C 1.038 176.871 175.900 -0.113 0.000 1.137 243 Y CA 0.486 58.509 58.100 -0.127 0.000 1.285 243 Y CB 0.167 38.658 38.460 0.052 0.000 0.991 243 Y HN 0.253 nan 8.280 nan 0.000 0.556 244 L N 0.000 121.235 121.223 0.019 0.000 2.949 244 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 244 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 244 L CB 0.000 42.061 42.059 0.003 0.000 0.961 244 L HN 0.000 nan 8.230 nan 0.000 0.502