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 3oi7_1_D DATA FIRST_RESID 4 DATA SEQUENCE LTPRCIIVRA GQTEWSKSGQ YTGLTDLPLT PYGEGQXLRT GESVFRNNQF DATA SEQUENCE LNPDNITYIF TSPRLRARQT VDLVLKPLSD EQRAKIRVVV DDDLREWEYG DATA SEQUENCE DYEGXLTREI IELRKSRGLD KERPWNIWRD GCENGETTQQ IGLRLSRAIA DATA SEQUENCE RIQNLHRKHQ SEGRASDIXV FAHGHALRYF AAIWFGLGVQ KKCETIEEIQ DATA SEQUENCE NVKSYDDDTV PYVKLESYRH LVDNPCFLLD AGGIGVLSYA HHNIDEPALE DATA SEQUENCE LAGPFVSPPE 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.924 176.870 0.090 0.000 1.165 4 L CA 0.000 54.909 54.840 0.115 0.000 0.813 4 L CB 0.000 42.099 42.059 0.067 0.000 0.961 5 T N 2.576 117.121 114.554 -0.015 0.000 2.871 5 T HA 0.167 4.514 4.350 -0.005 0.000 0.296 5 T C -2.393 172.297 174.700 -0.017 0.000 0.998 5 T CA -0.613 61.429 62.100 -0.097 0.000 1.162 5 T CB 0.140 68.850 68.868 -0.264 0.000 0.947 5 T HN 0.193 nan 8.240 nan 0.000 0.536 6 P HA 0.259 nan 4.420 nan 0.000 0.269 6 P C -0.060 177.156 177.300 -0.140 0.000 1.209 6 P CA -0.216 62.792 63.100 -0.153 0.000 0.776 6 P CB 0.611 32.063 31.700 -0.413 0.000 0.876 7 R N 1.063 121.498 120.500 -0.108 0.000 2.795 7 R HA 0.605 4.942 4.340 -0.005 0.000 0.275 7 R C -1.252 175.179 176.300 0.218 0.000 0.981 7 R CA -0.768 55.332 56.100 -0.000 0.000 0.917 7 R CB 1.834 32.120 30.300 -0.023 0.000 1.202 7 R HN 0.439 nan 8.270 nan 0.000 0.469 8 C N 4.566 123.900 119.300 0.056 0.000 2.264 8 C HA 0.515 4.972 4.460 -0.005 0.000 0.324 8 C C -0.228 174.675 174.990 -0.146 0.000 1.267 8 C CA -0.620 58.398 59.018 -0.000 0.000 1.618 8 C CB -0.470 27.114 27.740 -0.260 0.000 2.278 8 C HN 0.585 nan 8.230 nan 0.000 0.499 9 I N 8.516 129.040 120.570 -0.077 0.000 2.297 9 I HA 0.288 4.455 4.170 -0.005 0.000 0.291 9 I C 0.446 176.419 176.117 -0.240 0.000 1.033 9 I CA -0.206 61.002 61.300 -0.153 0.000 1.253 9 I CB 0.517 38.455 38.000 -0.103 0.000 1.396 9 I HN 0.643 nan 8.210 nan 0.000 0.476 10 I N 4.989 125.385 120.570 -0.290 0.000 2.353 10 I HA 0.657 4.824 4.170 -0.005 0.000 0.293 10 I C -0.557 175.330 176.117 -0.384 0.000 0.992 10 I CA -0.595 60.494 61.300 -0.352 0.000 1.268 10 I CB 1.650 39.463 38.000 -0.312 0.000 1.387 10 I HN 0.139 nan 8.210 nan 0.000 0.478 11 V N 6.139 125.745 119.914 -0.514 0.000 2.483 11 V HA 0.447 4.564 4.120 -0.005 0.000 0.297 11 V C 0.066 175.967 176.094 -0.322 0.000 1.027 11 V CA -0.644 61.343 62.300 -0.521 0.000 0.855 11 V CB 1.535 32.750 31.823 -1.014 0.000 0.995 11 V HN 0.833 nan 8.190 nan 0.000 0.424 12 R N 3.473 123.875 120.500 -0.163 0.000 2.340 12 R HA 0.659 4.996 4.340 -0.005 0.000 0.300 12 R C 0.488 176.791 176.300 0.005 0.000 1.069 12 R CA -0.104 55.961 56.100 -0.058 0.000 0.984 12 R CB 1.084 31.384 30.300 0.000 0.000 1.003 12 R HN 0.926 nan 8.270 nan 0.000 0.459 13 A N 3.230 126.073 122.820 0.039 0.000 2.586 13 A HA 0.155 4.471 4.320 -0.005 0.000 0.231 13 A C 0.700 178.349 177.584 0.109 0.000 1.055 13 A CA 0.637 52.735 52.037 0.101 0.000 0.756 13 A CB -0.084 18.995 19.000 0.131 0.000 0.988 13 A HN 0.948 nan 8.150 nan 0.000 0.509 14 G N 0.032 108.898 108.800 0.109 0.000 2.631 14 G HA2 0.369 4.325 3.960 -0.005 0.000 0.271 14 G HA3 0.369 4.325 3.960 -0.005 0.000 0.271 14 G C 0.288 175.265 174.900 0.127 0.000 1.302 14 G CA -0.152 45.010 45.100 0.103 0.000 1.002 14 G HN 1.020 nan 8.290 nan 0.000 0.519 15 Q N -0.734 119.157 119.800 0.151 0.000 2.361 15 Q HA 0.290 4.627 4.340 -0.005 0.000 0.276 15 Q C 0.366 176.457 176.000 0.152 0.000 1.022 15 Q CA 0.475 56.383 55.803 0.176 0.000 0.898 15 Q CB 0.322 29.215 28.738 0.258 0.000 1.246 15 Q HN 0.654 nan 8.270 nan 0.000 0.410 16 T N -0.457 114.186 114.554 0.147 0.000 2.888 16 T HA 0.282 4.629 4.350 -0.005 0.000 0.288 16 T C 0.746 175.530 174.700 0.141 0.000 1.063 16 T CA -0.852 61.320 62.100 0.120 0.000 1.010 16 T CB 1.177 70.102 68.868 0.095 0.000 1.214 16 T HN 0.618 nan 8.240 nan 0.000 0.533 17 E N -0.108 120.162 120.200 0.117 0.000 2.058 17 E HA -0.137 4.210 4.350 -0.005 0.000 0.194 17 E C 1.527 178.331 176.600 0.340 0.000 0.997 17 E CA 1.581 58.088 56.400 0.178 0.000 0.801 17 E CB -0.140 29.643 29.700 0.138 0.000 0.746 17 E HN 0.706 nan 8.360 nan 0.000 0.450 18 W N 1.030 122.375 121.300 0.075 0.000 2.418 18 W HA -0.069 4.588 4.660 -0.004 0.000 0.292 18 W C 2.843 179.412 176.519 0.083 0.000 1.213 18 W CA 1.187 58.581 57.345 0.082 0.000 1.283 18 W CB -1.163 28.356 29.460 0.098 0.000 1.119 18 W HN 0.104 nan 8.180 nan 0.000 0.542 19 S N 1.222 117.111 115.700 0.315 0.000 2.368 19 S HA -0.229 4.238 4.470 -0.005 0.000 0.224 19 S C 1.826 176.518 174.600 0.153 0.000 1.029 19 S CA 1.648 59.975 58.200 0.213 0.000 0.988 19 S CB -0.589 62.724 63.200 0.188 0.000 0.838 19 S HN 0.423 nan 8.310 nan 0.000 0.462 20 K N 1.794 122.280 120.400 0.143 0.000 2.148 20 K HA -0.011 4.306 4.320 -0.005 0.000 0.204 20 K C 1.992 178.639 176.600 0.078 0.000 1.050 20 K CA 1.659 58.001 56.287 0.092 0.000 0.942 20 K CB -0.575 31.964 32.500 0.065 0.000 0.724 20 K HN 0.513 nan 8.250 nan 0.000 0.446 21 S N -0.816 114.946 115.700 0.103 0.000 2.593 21 S HA 0.242 4.709 4.470 -0.005 0.000 0.217 21 S C 1.360 175.991 174.600 0.053 0.000 0.966 21 S CA -0.052 58.189 58.200 0.068 0.000 0.914 21 S CB 0.154 63.397 63.200 0.071 0.000 0.776 21 S HN 0.675 nan 8.310 nan 0.000 0.523 22 G N 0.842 109.690 108.800 0.080 0.000 2.143 22 G HA2 -0.241 3.716 3.960 -0.005 0.000 0.249 22 G HA3 -0.241 3.716 3.960 -0.005 0.000 0.249 22 G C -0.243 174.722 174.900 0.108 0.000 0.981 22 G CA 0.006 45.157 45.100 0.084 0.000 0.665 22 G HN 0.616 nan 8.290 nan 0.000 0.528 23 Q N -0.639 119.198 119.800 0.061 0.000 2.259 23 Q HA 0.476 4.813 4.340 -0.005 0.000 0.249 23 Q C -0.374 175.699 176.000 0.122 0.000 0.914 23 Q CA -0.592 55.162 55.803 -0.082 0.000 0.904 23 Q CB 1.074 29.467 28.738 -0.576 0.000 1.213 23 Q HN 0.476 nan 8.270 nan 0.000 0.428 24 Y N 1.509 121.671 120.300 -0.229 0.000 2.531 24 Y HA 0.073 4.620 4.550 -0.006 0.000 0.347 24 Y C 0.210 176.261 175.900 0.253 0.000 1.024 24 Y CA -0.539 57.458 58.100 -0.172 0.000 1.306 24 Y CB 0.655 38.716 38.460 -0.665 0.000 1.149 24 Y HN 0.427 nan 8.280 nan 0.000 0.527 25 T N 2.722 117.642 114.554 0.611 0.000 2.743 25 T HA 0.383 4.729 4.350 -0.005 0.000 0.292 25 T C 0.731 175.760 174.700 0.548 0.000 0.972 25 T CA -0.574 61.939 62.100 0.687 0.000 0.967 25 T CB 1.502 70.659 68.868 0.482 0.000 0.926 25 T HN 0.891 nan 8.240 nan 0.000 0.459 26 G N 1.428 110.506 108.800 0.463 0.000 2.560 26 G HA2 0.288 4.245 3.960 -0.005 0.000 0.212 26 G HA3 0.288 4.245 3.960 -0.005 0.000 0.212 26 G C 0.970 175.886 174.900 0.026 0.000 2.038 26 G CA -0.533 44.645 45.100 0.131 0.000 0.728 26 G HN 0.594 nan 8.290 nan 0.000 0.784 27 L N 1.436 122.696 121.223 0.063 0.000 2.291 27 L HA 0.093 4.430 4.340 -0.005 0.000 0.214 27 L C 0.962 177.850 176.870 0.030 0.000 1.120 27 L CA 0.409 55.268 54.840 0.031 0.000 0.799 27 L CB -0.536 41.547 42.059 0.041 0.000 0.925 27 L HN 0.139 nan 8.230 nan 0.000 0.446 28 T N 0.408 114.999 114.554 0.062 0.000 2.792 28 T HA -0.089 4.257 4.350 -0.005 0.000 0.286 28 T C 0.293 174.930 174.700 -0.105 0.000 0.970 28 T CA 0.058 62.132 62.100 -0.044 0.000 1.187 28 T CB 0.314 69.077 68.868 -0.174 0.000 0.915 28 T HN 0.006 nan 8.240 nan 0.000 0.529 29 D N 3.935 124.283 120.400 -0.087 0.000 2.801 29 D HA 0.152 4.789 4.640 -0.005 0.000 0.232 29 D C 0.244 176.482 176.300 -0.102 0.000 1.128 29 D CA -0.161 53.801 54.000 -0.063 0.000 1.003 29 D CB -0.476 40.308 40.800 -0.027 0.000 1.110 29 D HN 0.486 nan 8.370 nan 0.000 0.477 30 L N 2.147 123.271 121.223 -0.164 0.000 2.461 30 L HA 0.262 4.599 4.340 -0.005 0.000 0.272 30 L C -1.624 175.203 176.870 -0.072 0.000 1.197 30 L CA -1.353 53.376 54.840 -0.185 0.000 0.836 30 L CB 0.426 42.303 42.059 -0.303 0.000 1.105 30 L HN 0.149 nan 8.230 nan 0.000 0.477 31 P HA 0.236 nan 4.420 nan 0.000 0.281 31 P C -0.806 176.501 177.300 0.012 0.000 1.281 31 P CA -0.724 62.369 63.100 -0.011 0.000 0.811 31 P CB 0.865 32.558 31.700 -0.011 0.000 1.154 32 L N 0.587 121.830 121.223 0.034 0.000 2.453 32 L HA 0.128 4.465 4.340 -0.005 0.000 0.272 32 L C 1.576 178.480 176.870 0.056 0.000 1.182 32 L CA -0.178 54.695 54.840 0.056 0.000 0.858 32 L CB -0.227 41.864 42.059 0.054 0.000 1.120 32 L HN 0.517 nan 8.230 nan 0.000 0.474 33 T N 0.169 114.772 114.554 0.083 0.000 2.791 33 T HA 0.034 4.380 4.350 -0.005 0.000 0.323 33 T C -1.678 173.079 174.700 0.094 0.000 1.082 33 T CA -1.171 60.986 62.100 0.095 0.000 1.084 33 T CB 0.496 69.445 68.868 0.136 0.000 0.992 33 T HN 0.411 nan 8.240 nan 0.000 0.547 34 P HA -0.128 nan 4.420 nan 0.000 0.216 34 P C 1.188 178.547 177.300 0.097 0.000 1.150 34 P CA 1.147 64.293 63.100 0.078 0.000 0.843 34 P CB -0.224 31.523 31.700 0.077 0.000 0.787 35 Y N 0.498 120.817 120.300 0.032 0.000 2.181 35 Y HA -0.119 4.428 4.550 -0.006 0.000 0.288 35 Y C 2.467 178.389 175.900 0.038 0.000 1.146 35 Y CA 2.095 60.215 58.100 0.033 0.000 1.164 35 Y CB -1.071 37.410 38.460 0.035 0.000 0.982 35 Y HN -0.115 nan 8.280 nan 0.000 0.515 36 G N -0.211 108.665 108.800 0.127 0.000 2.432 36 G HA2 -0.240 3.717 3.960 -0.005 0.000 0.219 36 G HA3 -0.240 3.717 3.960 -0.005 0.000 0.219 36 G C 1.418 176.305 174.900 -0.020 0.000 1.135 36 G CA 1.057 46.192 45.100 0.058 0.000 0.767 36 G HN 0.544 nan 8.290 nan 0.000 0.550 37 E N 0.222 120.413 120.200 -0.015 0.000 2.028 37 E HA -0.039 4.308 4.350 -0.005 0.000 0.191 37 E C 2.842 179.403 176.600 -0.065 0.000 0.988 37 E CA 0.640 57.027 56.400 -0.022 0.000 0.799 37 E CB -0.468 29.229 29.700 -0.004 0.000 0.755 37 E HN 0.356 nan 8.360 nan 0.000 0.447 38 G N 1.872 110.604 108.800 -0.113 0.000 2.469 38 G HA2 -0.308 3.649 3.960 -0.005 0.000 0.219 38 G HA3 -0.308 3.649 3.960 -0.005 0.000 0.219 38 G C 1.033 175.813 174.900 -0.199 0.000 1.150 38 G CA 0.568 45.578 45.100 -0.150 0.000 0.763 38 G HN 0.230 nan 8.290 nan 0.000 0.561 42 R N 0.196 120.689 120.500 -0.013 0.000 2.115 42 R HA -0.049 4.288 4.340 -0.005 0.000 0.230 42 R C 1.758 178.062 176.300 0.008 0.000 1.111 42 R CA 1.861 57.956 56.100 -0.008 0.000 0.976 42 R CB -0.364 29.918 30.300 -0.030 0.000 0.870 42 R HN 0.296 nan 8.270 nan 0.000 0.445 43 T N 0.124 114.685 114.554 0.011 0.000 2.708 43 T HA -0.109 4.237 4.350 -0.005 0.000 0.266 43 T C 1.934 176.648 174.700 0.023 0.000 1.037 43 T CA 1.589 63.700 62.100 0.019 0.000 1.146 43 T CB -0.471 68.409 68.868 0.021 0.000 0.865 43 T HN 0.532 nan 8.240 nan 0.000 0.435 44 G N 0.940 109.781 108.800 0.068 0.000 2.422 44 G HA2 -0.185 3.772 3.960 -0.005 0.000 0.218 44 G HA3 -0.185 3.772 3.960 -0.005 0.000 0.218 44 G C 1.463 176.464 174.900 0.168 0.000 1.146 44 G CA 0.771 45.962 45.100 0.150 0.000 0.769 44 G HN 0.498 nan 8.290 nan 0.000 0.547 45 E N 0.176 120.435 120.200 0.099 0.000 2.051 45 E HA -0.100 4.247 4.350 -0.005 0.000 0.192 45 E C 2.725 179.332 176.600 0.011 0.000 0.991 45 E CA 1.091 57.532 56.400 0.068 0.000 0.799 45 E CB -0.171 29.549 29.700 0.034 0.000 0.748 45 E HN 0.372 nan 8.360 nan 0.000 0.449 46 S N 0.178 115.868 115.700 -0.017 0.000 2.359 46 S HA -0.179 4.287 4.470 -0.005 0.000 0.223 46 S C 2.227 176.717 174.600 -0.183 0.000 1.039 46 S CA 1.668 59.826 58.200 -0.070 0.000 1.042 46 S CB -0.298 62.903 63.200 0.001 0.000 0.915 46 S HN 0.286 nan 8.310 nan 0.000 0.439 47 V N -1.569 118.246 119.914 -0.165 0.000 2.591 47 V HA 0.120 4.237 4.120 -0.005 0.000 0.249 47 V C 1.837 177.694 176.094 -0.396 0.000 1.053 47 V CA 1.501 63.629 62.300 -0.287 0.000 1.068 47 V CB -1.026 30.612 31.823 -0.309 0.000 0.689 47 V HN 0.466 nan 8.190 nan 0.000 0.462 48 F N -0.008 119.910 119.950 -0.052 0.000 2.505 48 F HA 0.387 4.911 4.527 -0.006 0.000 0.289 48 F C 2.515 178.266 175.800 -0.082 0.000 1.101 48 F CA 0.536 58.505 58.000 -0.051 0.000 1.446 48 F CB -0.196 38.793 39.000 -0.019 0.000 1.123 48 F HN 0.009 nan 8.300 nan 0.000 0.564 49 R N 0.248 120.794 120.500 0.076 0.000 1.921 49 R HA 0.150 4.487 4.340 -0.005 0.000 0.190 49 R C 1.790 178.052 176.300 -0.064 0.000 1.595 49 R CA 0.634 56.743 56.100 0.015 0.000 1.236 49 R CB -1.043 29.272 30.300 0.025 0.000 1.010 49 R HN 0.123 nan 8.270 nan 0.000 0.482 50 N N 1.446 120.095 118.700 -0.085 0.000 2.149 50 N HA -0.087 4.650 4.740 -0.005 0.000 0.188 50 N C 0.340 175.738 175.510 -0.187 0.000 1.019 50 N CA 1.002 53.989 53.050 -0.104 0.000 0.857 50 N CB -0.251 38.190 38.487 -0.076 0.000 0.997 50 N HN 0.294 nan 8.380 nan 0.000 0.426 51 N N 0.618 119.113 118.700 -0.342 0.000 2.471 51 N HA 0.227 4.963 4.740 -0.005 0.000 0.288 51 N C -0.596 174.615 175.510 -0.499 0.000 1.220 51 N CA -0.343 52.349 53.050 -0.597 0.000 0.893 51 N CB 1.207 38.856 38.487 -1.397 0.000 1.256 51 N HN -0.040 nan 8.380 nan 0.000 0.534 52 Q N 0.612 120.145 119.800 -0.445 0.000 2.851 52 Q HA 0.302 4.639 4.340 -0.005 0.000 0.331 52 Q C -0.098 175.831 176.000 -0.118 0.000 0.979 52 Q CA -0.276 55.395 55.803 -0.221 0.000 0.955 52 Q CB 0.172 28.860 28.738 -0.084 0.000 1.298 52 Q HN 0.463 nan 8.270 nan 0.000 0.432 53 F N -0.227 119.651 119.950 -0.121 0.000 2.234 53 F HA 0.002 4.526 4.527 -0.006 0.000 0.299 53 F C 0.590 176.308 175.800 -0.137 0.000 1.087 53 F CA 0.643 58.555 58.000 -0.147 0.000 1.340 53 F CB 0.049 38.957 39.000 -0.155 0.000 1.031 53 F HN 0.215 nan 8.300 nan 0.000 0.500 54 L N 0.169 121.387 121.223 -0.008 0.000 2.365 54 L HA 0.371 4.708 4.340 -0.005 0.000 0.273 54 L C -0.341 176.628 176.870 0.165 0.000 1.000 54 L CA -0.851 53.991 54.840 0.004 0.000 0.819 54 L CB 1.621 43.569 42.059 -0.185 0.000 1.284 54 L HN -0.200 nan 8.230 nan 0.000 0.418 55 N N 3.186 121.993 118.700 0.178 0.000 2.444 55 N HA 0.349 5.086 4.740 -0.005 0.000 0.262 55 N C -2.094 173.533 175.510 0.195 0.000 0.974 55 N CA -2.185 50.970 53.050 0.175 0.000 0.933 55 N CB 2.025 40.569 38.487 0.094 0.000 1.137 55 N HN 0.172 nan 8.380 nan 0.000 0.498 56 P HA -0.088 nan 4.420 nan 0.000 0.216 56 P C 0.285 177.606 177.300 0.035 0.000 1.150 56 P CA 1.092 64.228 63.100 0.061 0.000 0.837 56 P CB 0.359 31.993 31.700 -0.110 0.000 0.786 57 D N -1.239 119.176 120.400 0.025 0.000 2.265 57 D HA -0.129 4.508 4.640 -0.005 0.000 0.208 57 D C 1.298 177.612 176.300 0.023 0.000 0.977 57 D CA 0.960 54.966 54.000 0.011 0.000 0.871 57 D CB -0.706 40.099 40.800 0.009 0.000 0.925 57 D HN 0.209 nan 8.370 nan 0.000 0.485 58 N N -0.056 118.677 118.700 0.054 0.000 2.353 58 N HA 0.079 4.816 4.740 -0.005 0.000 0.185 58 N C 0.363 175.926 175.510 0.089 0.000 1.098 58 N CA -0.012 53.077 53.050 0.065 0.000 0.872 58 N CB 0.763 39.296 38.487 0.077 0.000 0.970 58 N HN 0.258 nan 8.380 nan 0.000 0.467 59 I N 1.224 121.852 120.570 0.097 0.000 2.396 59 I HA 0.013 4.179 4.170 -0.005 0.000 0.289 59 I C 1.597 177.749 176.117 0.059 0.000 1.056 59 I CA -0.037 61.335 61.300 0.120 0.000 1.365 59 I CB 1.224 39.312 38.000 0.147 0.000 1.407 59 I HN 0.057 nan 8.210 nan 0.000 0.509 60 T N 2.486 117.098 114.554 0.098 0.000 3.087 60 T HA 0.164 4.511 4.350 -0.005 0.000 0.237 60 T C 0.189 174.837 174.700 -0.087 0.000 0.990 60 T CA 0.249 62.356 62.100 0.012 0.000 1.160 60 T CB 0.017 68.938 68.868 0.089 0.000 0.923 60 T HN 0.288 nan 8.240 nan 0.000 0.442 61 Y N 0.255 120.623 120.300 0.113 0.000 2.446 61 Y HA 0.695 5.240 4.550 -0.007 0.000 0.345 61 Y C -0.579 175.339 175.900 0.030 0.000 0.984 61 Y CA -1.566 56.546 58.100 0.020 0.000 1.058 61 Y CB 1.902 40.406 38.460 0.073 0.000 1.220 61 Y HN 0.131 nan 8.280 nan 0.000 0.455 62 I N 3.934 124.521 120.570 0.029 0.000 2.410 62 I HA 0.304 4.471 4.170 -0.005 0.000 0.286 62 I C -1.291 174.773 176.117 -0.088 0.000 1.009 62 I CA -0.513 60.840 61.300 0.088 0.000 1.111 62 I CB 1.002 39.035 38.000 0.056 0.000 1.262 62 I HN 0.392 nan 8.210 nan 0.000 0.443 63 F N 3.730 123.791 119.950 0.186 0.000 2.421 63 F HA 0.533 5.056 4.527 -0.006 0.000 0.337 63 F C 0.625 176.505 175.800 0.133 0.000 1.105 63 F CA -0.398 57.675 58.000 0.122 0.000 1.049 63 F CB 1.979 41.020 39.000 0.068 0.000 1.139 63 F HN 0.232 nan 8.300 nan 0.000 0.479 64 T N 1.675 116.366 114.554 0.228 0.000 2.912 64 T HA 0.353 4.700 4.350 -0.005 0.000 0.299 64 T C -0.490 174.294 174.700 0.140 0.000 1.052 64 T CA -0.607 61.588 62.100 0.158 0.000 0.996 64 T CB 1.282 70.167 68.868 0.027 0.000 1.070 64 T HN 0.699 nan 8.240 nan 0.000 0.465 65 S N 3.973 119.740 115.700 0.111 0.000 2.559 65 S HA 0.163 4.629 4.470 -0.005 0.000 0.282 65 S C -1.271 173.412 174.600 0.138 0.000 1.336 65 S CA -0.685 57.603 58.200 0.147 0.000 1.037 65 S CB 0.498 63.815 63.200 0.196 0.000 0.853 65 S HN 0.646 nan 8.310 nan 0.000 0.523 66 P HA 0.031 nan 4.420 nan 0.000 0.236 66 P C -0.067 177.294 177.300 0.101 0.000 1.177 66 P CA 0.263 63.425 63.100 0.103 0.000 0.773 66 P CB 0.062 31.816 31.700 0.091 0.000 0.878 67 R N 0.520 121.115 120.500 0.157 0.000 2.640 67 R HA -0.000 4.336 4.340 -0.005 0.000 0.270 67 R C 1.554 177.923 176.300 0.115 0.000 1.024 67 R CA -0.269 55.922 56.100 0.152 0.000 1.085 67 R CB -0.315 30.141 30.300 0.261 0.000 0.963 67 R HN 0.076 nan 8.270 nan 0.000 0.426 68 L N 5.302 126.569 121.223 0.072 0.000 2.012 68 L HA -0.234 4.103 4.340 -0.005 0.000 0.210 68 L C 2.517 179.420 176.870 0.055 0.000 1.073 68 L CA 1.970 56.836 54.840 0.044 0.000 0.748 68 L CB -0.457 41.615 42.059 0.020 0.000 0.891 68 L HN 0.684 nan 8.230 nan 0.000 0.431 69 R N -0.186 120.365 120.500 0.085 0.000 2.105 69 R HA -0.147 4.189 4.340 -0.005 0.000 0.239 69 R C 1.994 178.357 176.300 0.105 0.000 1.135 69 R CA 1.579 57.740 56.100 0.101 0.000 0.967 69 R CB -1.167 29.214 30.300 0.134 0.000 0.861 69 R HN 0.417 nan 8.270 nan 0.000 0.442 70 A N 1.742 124.632 122.820 0.116 0.000 1.873 70 A HA -0.068 4.249 4.320 -0.005 0.000 0.215 70 A C 2.259 179.849 177.584 0.011 0.000 1.186 70 A CA 1.177 53.253 52.037 0.065 0.000 0.616 70 A CB -0.330 18.668 19.000 -0.004 0.000 0.823 70 A HN 0.378 nan 8.150 nan 0.000 0.442 71 R N -0.702 119.794 120.500 -0.007 0.000 2.090 71 R HA -0.072 4.265 4.340 -0.005 0.000 0.228 71 R C 2.403 178.656 176.300 -0.079 0.000 1.110 71 R CA 1.274 57.331 56.100 -0.071 0.000 0.973 71 R CB -0.322 29.956 30.300 -0.036 0.000 0.869 71 R HN 0.644 nan 8.270 nan 0.000 0.440 72 Q N -0.092 119.693 119.800 -0.026 0.000 2.096 72 Q HA -0.133 4.204 4.340 -0.005 0.000 0.204 72 Q C 1.827 177.818 176.000 -0.016 0.000 0.982 72 Q CA 1.958 57.751 55.803 -0.016 0.000 0.850 72 Q CB -0.004 28.742 28.738 0.012 0.000 0.901 72 Q HN 0.311 nan 8.270 nan 0.000 0.422 73 T N 0.221 114.783 114.554 0.012 0.000 2.821 73 T HA -0.087 4.260 4.350 -0.005 0.000 0.267 73 T C 1.982 176.681 174.700 -0.001 0.000 1.046 73 T CA 1.091 63.242 62.100 0.086 0.000 1.139 73 T CB -0.118 68.876 68.868 0.210 0.000 0.871 73 T HN 0.056 nan 8.240 nan 0.000 0.454 74 V N 1.940 121.632 119.914 -0.369 0.000 2.287 74 V HA -0.218 3.899 4.120 -0.005 0.000 0.248 74 V C 2.364 178.296 176.094 -0.270 0.000 1.053 74 V CA 2.135 63.989 62.300 -0.743 0.000 1.027 74 V CB -0.733 30.609 31.823 -0.801 0.000 0.646 74 V HN 0.498 nan 8.190 nan 0.000 0.447 75 D N 0.122 120.422 120.400 -0.167 0.000 2.092 75 D HA -0.188 4.449 4.640 -0.005 0.000 0.193 75 D C 1.968 178.246 176.300 -0.037 0.000 0.994 75 D CA 1.765 55.711 54.000 -0.090 0.000 0.828 75 D CB -0.168 40.593 40.800 -0.066 0.000 0.963 75 D HN 0.402 nan 8.370 nan 0.000 0.450 76 L N -0.445 120.775 121.223 -0.005 0.000 2.072 76 L HA -0.062 4.274 4.340 -0.005 0.000 0.205 76 L C 2.624 179.541 176.870 0.078 0.000 1.079 76 L CA 0.388 55.245 54.840 0.028 0.000 0.752 76 L CB -0.403 41.673 42.059 0.029 0.000 0.906 76 L HN 0.013 nan 8.230 nan 0.000 0.436 77 V N 0.223 120.218 119.914 0.135 0.000 2.469 77 V HA -0.246 3.871 4.120 -0.005 0.000 0.251 77 V C 2.104 178.385 176.094 0.312 0.000 1.064 77 V CA 1.504 63.949 62.300 0.241 0.000 1.066 77 V CB -0.345 31.696 31.823 0.364 0.000 0.667 77 V HN 0.385 nan 8.190 nan 0.000 0.461 78 L N -1.090 120.232 121.223 0.166 0.000 2.592 78 L HA 0.084 4.420 4.340 -0.005 0.000 0.227 78 L C 2.349 179.191 176.870 -0.046 0.000 1.127 78 L CA 0.149 55.027 54.840 0.063 0.000 0.884 78 L CB -0.440 41.611 42.059 -0.013 0.000 1.065 78 L HN 0.217 nan 8.230 nan 0.000 0.457 79 K N 1.119 121.520 120.400 0.000 0.000 2.097 79 K HA -0.211 4.106 4.320 -0.005 0.000 0.214 79 K C -0.328 176.241 176.600 -0.051 0.000 1.052 79 K CA 1.860 58.135 56.287 -0.021 0.000 0.932 79 K CB -1.333 31.171 32.500 0.006 0.000 0.716 79 K HN 0.308 nan 8.250 nan 0.000 0.455 80 P HA -0.066 nan 4.420 nan 0.000 0.228 80 P C 0.079 177.275 177.300 -0.175 0.000 1.151 80 P CA 0.392 63.451 63.100 -0.068 0.000 0.770 80 P CB 0.083 31.800 31.700 0.028 0.000 0.786 81 L N -0.016 121.041 121.223 -0.277 0.000 2.452 81 L HA 0.126 4.463 4.340 -0.005 0.000 0.267 81 L C 1.145 177.917 176.870 -0.162 0.000 1.188 81 L CA 0.097 54.767 54.840 -0.283 0.000 0.821 81 L CB 0.000 41.854 42.059 -0.342 0.000 1.102 81 L HN -0.046 nan 8.230 nan 0.000 0.470 82 S N -0.171 115.447 115.700 -0.137 0.000 2.645 82 S HA 0.224 4.691 4.470 -0.005 0.000 0.266 82 S C 0.536 175.081 174.600 -0.092 0.000 1.258 82 S CA -0.677 57.466 58.200 -0.095 0.000 0.990 82 S CB 0.767 63.920 63.200 -0.077 0.000 0.967 82 S HN 0.564 nan 8.310 nan 0.000 0.556 83 D N 0.490 120.847 120.400 -0.072 0.000 2.218 83 D HA -0.068 4.569 4.640 -0.005 0.000 0.204 83 D C 1.682 177.943 176.300 -0.065 0.000 0.976 83 D CA 1.299 55.259 54.000 -0.066 0.000 0.853 83 D CB -0.232 40.536 40.800 -0.052 0.000 0.939 83 D HN 0.851 nan 8.370 nan 0.000 0.481 84 E N 0.531 120.693 120.200 -0.062 0.000 2.028 84 E HA -0.186 4.161 4.350 -0.005 0.000 0.191 84 E C 1.916 178.476 176.600 -0.067 0.000 0.988 84 E CA 0.859 57.225 56.400 -0.057 0.000 0.799 84 E CB 0.105 29.775 29.700 -0.049 0.000 0.755 84 E HN 0.231 nan 8.360 nan 0.000 0.447 85 Q N 0.115 119.867 119.800 -0.080 0.000 2.096 85 Q HA -0.199 4.137 4.340 -0.005 0.000 0.204 85 Q C 2.368 178.309 176.000 -0.099 0.000 0.982 85 Q CA 1.598 57.345 55.803 -0.093 0.000 0.850 85 Q CB -0.144 28.518 28.738 -0.126 0.000 0.901 85 Q HN 0.167 nan 8.270 nan 0.000 0.422 86 R N 0.010 120.448 120.500 -0.104 0.000 2.091 86 R HA -0.157 4.180 4.340 -0.005 0.000 0.238 86 R C 2.218 178.464 176.300 -0.090 0.000 1.136 86 R CA 1.289 57.329 56.100 -0.100 0.000 0.959 86 R CB -0.321 29.922 30.300 -0.094 0.000 0.856 86 R HN 0.258 nan 8.270 nan 0.000 0.437 87 A N 0.691 123.463 122.820 -0.079 0.000 2.019 87 A HA -0.155 4.162 4.320 -0.005 0.000 0.219 87 A C 1.587 179.123 177.584 -0.080 0.000 1.164 87 A CA 1.331 53.325 52.037 -0.072 0.000 0.644 87 A CB -0.083 18.882 19.000 -0.058 0.000 0.805 87 A HN 0.207 nan 8.150 nan 0.000 0.449 88 K N -0.848 119.502 120.400 -0.083 0.000 2.417 88 K HA 0.366 4.683 4.320 -0.005 0.000 0.196 88 K C -0.612 175.917 176.600 -0.117 0.000 1.023 88 K CA 0.111 56.345 56.287 -0.088 0.000 1.122 88 K CB 0.301 32.759 32.500 -0.070 0.000 0.850 88 K HN 0.442 nan 8.250 nan 0.000 0.521 89 I N 1.296 121.789 120.570 -0.128 0.000 2.406 89 I HA 0.259 4.426 4.170 -0.005 0.000 0.290 89 I C -0.419 175.577 176.117 -0.203 0.000 0.999 89 I CA -0.896 60.312 61.300 -0.154 0.000 1.124 89 I CB 1.750 39.690 38.000 -0.100 0.000 1.289 89 I HN -0.117 nan 8.210 nan 0.000 0.441 90 R N 4.812 125.111 120.500 -0.336 0.000 2.297 90 R HA 0.608 4.945 4.340 -0.005 0.000 0.308 90 R C -1.063 175.082 176.300 -0.259 0.000 1.029 90 R CA -0.619 55.272 56.100 -0.349 0.000 0.929 90 R CB 1.714 31.656 30.300 -0.597 0.000 1.046 90 R HN 0.326 nan 8.270 nan 0.000 0.461 91 V N 4.174 123.983 119.914 -0.174 0.000 2.417 91 V HA 0.361 4.478 4.120 -0.005 0.000 0.291 91 V C -0.371 175.643 176.094 -0.135 0.000 1.024 91 V CA -0.724 61.482 62.300 -0.157 0.000 0.861 91 V CB 1.824 33.571 31.823 -0.127 0.000 0.985 91 V HN 0.444 nan 8.190 nan 0.000 0.436 92 V N 5.524 125.321 119.914 -0.195 0.000 2.443 92 V HA 0.356 4.473 4.120 -0.005 0.000 0.293 92 V C -0.145 175.960 176.094 0.018 0.000 1.021 92 V CA -0.671 61.563 62.300 -0.110 0.000 0.848 92 V CB 2.089 33.725 31.823 -0.312 0.000 0.998 92 V HN 0.615 nan 8.190 nan 0.000 0.424 93 V N 3.989 123.954 119.914 0.085 0.000 2.455 93 V HA 0.303 4.420 4.120 -0.005 0.000 0.273 93 V C -0.124 176.097 176.094 0.212 0.000 1.045 93 V CA 0.094 62.468 62.300 0.123 0.000 0.976 93 V CB 1.277 33.150 31.823 0.083 0.000 0.993 93 V HN 0.878 nan 8.190 nan 0.000 0.475 94 D N 3.308 123.848 120.400 0.232 0.000 2.481 94 D HA 0.233 4.870 4.640 -0.005 0.000 0.246 94 D C 0.536 176.950 176.300 0.190 0.000 1.109 94 D CA -0.465 53.693 54.000 0.263 0.000 0.845 94 D CB 1.950 42.920 40.800 0.284 0.000 1.160 94 D HN 0.546 nan 8.370 nan 0.000 0.534 95 D N 1.904 122.408 120.400 0.173 0.000 2.219 95 D HA -0.130 4.507 4.640 -0.005 0.000 0.205 95 D C 0.828 177.187 176.300 0.100 0.000 0.970 95 D CA 0.792 54.865 54.000 0.121 0.000 0.851 95 D CB 0.400 41.257 40.800 0.095 0.000 0.943 95 D HN 0.349 nan 8.370 nan 0.000 0.488 96 D N -0.600 119.867 120.400 0.112 0.000 2.351 96 D HA -0.067 4.570 4.640 -0.005 0.000 0.216 96 D C 1.360 177.705 176.300 0.075 0.000 0.968 96 D CA 0.411 54.455 54.000 0.074 0.000 0.899 96 D CB 0.071 40.919 40.800 0.081 0.000 0.907 96 D HN 0.366 nan 8.370 nan 0.000 0.514 97 L N 0.433 121.720 121.223 0.106 0.000 2.640 97 L HA 0.160 4.496 4.340 -0.005 0.000 0.230 97 L C 1.143 178.118 176.870 0.175 0.000 1.123 97 L CA -0.325 54.585 54.840 0.117 0.000 0.900 97 L CB 0.058 42.178 42.059 0.102 0.000 1.146 97 L HN -0.041 nan 8.230 nan 0.000 0.484 98 R N 0.536 121.131 120.500 0.159 0.000 2.863 98 R HA 0.067 4.404 4.340 -0.005 0.000 0.273 98 R C 0.156 176.556 176.300 0.167 0.000 1.057 98 R CA -0.513 55.699 56.100 0.187 0.000 1.191 98 R CB 0.545 30.888 30.300 0.072 0.000 1.104 98 R HN -0.157 nan 8.270 nan 0.000 0.519 99 E N 0.900 121.111 120.200 0.019 0.000 2.409 99 E HA -0.073 4.274 4.350 -0.005 0.000 0.257 99 E C -0.828 175.720 176.600 -0.088 0.000 1.150 99 E CA -0.517 55.868 56.400 -0.025 0.000 0.942 99 E CB 0.400 29.956 29.700 -0.239 0.000 0.979 99 E HN 0.508 nan 8.360 nan 0.000 0.447 100 W N 3.143 124.261 121.300 -0.303 0.000 2.493 100 W HA -0.104 4.552 4.660 -0.005 0.000 0.337 100 W C -0.430 175.663 176.519 -0.711 0.000 1.234 100 W CA 0.507 57.566 57.345 -0.475 0.000 1.286 100 W CB -0.069 29.058 29.460 -0.556 0.000 1.188 100 W HN 0.561 nan 8.180 nan 0.000 0.564 101 E N 5.584 125.749 120.200 -0.059 0.000 2.159 101 E HA -0.089 4.258 4.350 -0.005 0.000 0.272 101 E C 0.185 176.814 176.600 0.050 0.000 1.138 101 E CA -0.098 56.269 56.400 -0.056 0.000 0.915 101 E CB 0.177 29.868 29.700 -0.014 0.000 1.028 101 E HN 0.371 nan 8.360 nan 0.000 0.423 102 Y N 2.500 122.911 120.300 0.185 0.000 2.509 102 Y HA -0.038 4.510 4.550 -0.004 0.000 0.293 102 Y C 1.881 177.724 175.900 -0.096 0.000 1.133 102 Y CA 0.623 58.779 58.100 0.094 0.000 1.283 102 Y CB -0.487 38.090 38.460 0.195 0.000 1.001 102 Y HN 0.833 nan 8.280 nan 0.000 0.555 103 G N 0.802 109.636 108.800 0.055 0.000 2.634 103 G HA2 -0.470 3.487 3.960 -0.005 0.000 0.318 103 G HA3 -0.470 3.487 3.960 -0.005 0.000 0.318 103 G C 1.022 175.849 174.900 -0.122 0.000 1.207 103 G CA 0.969 46.030 45.100 -0.065 0.000 0.987 103 G HN 0.303 nan 8.290 nan 0.000 0.547 104 D N -0.044 120.156 120.400 -0.332 0.000 2.218 104 D HA 0.013 4.650 4.640 -0.005 0.000 0.204 104 D C 1.974 178.214 176.300 -0.100 0.000 0.976 104 D CA 1.423 55.268 54.000 -0.257 0.000 0.853 104 D CB -0.221 40.380 40.800 -0.333 0.000 0.939 104 D HN 0.484 nan 8.370 nan 0.000 0.481 105 Y N 0.371 120.625 120.300 -0.078 0.000 2.461 105 Y HA 0.244 4.792 4.550 -0.004 0.000 0.277 105 Y C 0.633 176.450 175.900 -0.138 0.000 1.182 105 Y CA -0.911 57.065 58.100 -0.207 0.000 1.276 105 Y CB -0.904 37.336 38.460 -0.367 0.000 1.087 105 Y HN -0.188 nan 8.280 nan 0.000 0.519 106 E N 1.473 121.759 120.200 0.143 0.000 2.558 106 E HA 0.351 4.697 4.350 -0.005 0.000 0.255 106 E C 0.952 177.539 176.600 -0.022 0.000 0.968 106 E CA 1.075 57.596 56.400 0.202 0.000 0.939 106 E CB -0.076 29.781 29.700 0.262 0.000 0.921 106 E HN 0.570 nan 8.360 nan 0.000 0.477 110 T N -0.183 114.300 114.554 -0.118 0.000 2.620 110 T HA -0.228 4.118 4.350 -0.005 0.000 0.267 110 T C 1.693 176.324 174.700 -0.115 0.000 1.044 110 T CA 2.681 64.750 62.100 -0.053 0.000 1.161 110 T CB -0.319 68.656 68.868 0.178 0.000 0.862 110 T HN 0.724 nan 8.240 nan 0.000 0.438 111 R N 1.434 121.885 120.500 -0.083 0.000 2.189 111 R HA 0.016 4.353 4.340 -0.005 0.000 0.223 111 R C 2.016 178.226 176.300 -0.150 0.000 1.092 111 R CA 1.449 57.496 56.100 -0.088 0.000 0.989 111 R CB -0.347 29.922 30.300 -0.052 0.000 0.876 111 R HN 0.462 nan 8.270 nan 0.000 0.457 112 E N 1.133 121.212 120.200 -0.202 0.000 2.112 112 E HA -0.033 4.313 4.350 -0.005 0.000 0.190 112 E C 2.007 178.401 176.600 -0.344 0.000 0.979 112 E CA 0.883 57.142 56.400 -0.235 0.000 0.814 112 E CB -0.064 29.497 29.700 -0.232 0.000 0.762 112 E HN 0.331 nan 8.360 nan 0.000 0.460 113 I N 1.164 121.433 120.570 -0.503 0.000 2.142 113 I HA -0.296 3.871 4.170 -0.005 0.000 0.240 113 I C 2.335 178.030 176.117 -0.703 0.000 1.078 113 I CA 1.162 61.960 61.300 -0.837 0.000 1.343 113 I CB -0.264 36.962 38.000 -1.289 0.000 1.046 113 I HN 0.087 nan 8.210 nan 0.000 0.405 114 I N 0.581 120.889 120.570 -0.437 0.000 2.185 114 I HA -0.372 3.795 4.170 -0.005 0.000 0.246 114 I C 2.653 178.640 176.117 -0.215 0.000 1.088 114 I CA 1.807 62.961 61.300 -0.244 0.000 1.347 114 I CB -0.480 37.475 38.000 -0.075 0.000 1.041 114 I HN 0.348 nan 8.210 nan 0.000 0.415 115 E N 0.892 120.971 120.200 -0.201 0.000 2.072 115 E HA -0.261 4.085 4.350 -0.005 0.000 0.191 115 E C 2.225 178.726 176.600 -0.165 0.000 0.985 115 E CA 1.155 57.464 56.400 -0.152 0.000 0.801 115 E CB -0.006 29.616 29.700 -0.130 0.000 0.750 115 E HN 0.335 nan 8.360 nan 0.000 0.452 116 L N 1.348 122.435 121.223 -0.227 0.000 2.027 116 L HA -0.112 4.225 4.340 -0.005 0.000 0.206 116 L C 2.314 179.078 176.870 -0.177 0.000 1.074 116 L CA 1.667 56.391 54.840 -0.193 0.000 0.745 116 L CB -0.343 41.587 42.059 -0.216 0.000 0.898 116 L HN -0.003 nan 8.230 nan 0.000 0.433 117 R N -0.476 119.866 120.500 -0.263 0.000 2.081 117 R HA -0.185 4.151 4.340 -0.005 0.000 0.235 117 R C 2.377 178.606 176.300 -0.118 0.000 1.131 117 R CA 1.590 57.565 56.100 -0.209 0.000 0.960 117 R CB -0.370 29.730 30.300 -0.333 0.000 0.856 117 R HN 0.353 nan 8.270 nan 0.000 0.436 118 K N 0.646 120.979 120.400 -0.112 0.000 2.063 118 K HA -0.161 4.156 4.320 -0.005 0.000 0.208 118 K C 2.189 178.756 176.600 -0.054 0.000 1.048 118 K CA 1.906 58.153 56.287 -0.066 0.000 0.928 118 K CB -0.082 32.381 32.500 -0.062 0.000 0.713 118 K HN 0.176 nan 8.250 nan 0.000 0.442 119 S N 0.168 115.829 115.700 -0.065 0.000 2.447 119 S HA -0.084 4.383 4.470 -0.005 0.000 0.233 119 S C 1.609 176.184 174.600 -0.041 0.000 1.006 119 S CA 0.625 58.794 58.200 -0.051 0.000 0.957 119 S CB -0.141 63.025 63.200 -0.057 0.000 0.773 119 S HN 0.302 nan 8.310 nan 0.000 0.507 120 R N 0.565 121.038 120.500 -0.045 0.000 2.310 120 R HA 0.278 4.615 4.340 -0.005 0.000 0.202 120 R C 1.296 177.584 176.300 -0.020 0.000 0.933 120 R CA 0.405 56.486 56.100 -0.031 0.000 1.054 120 R CB -0.179 30.103 30.300 -0.030 0.000 0.985 120 R HN 0.571 nan 8.270 nan 0.000 0.489 121 G N 1.224 110.011 108.800 -0.021 0.000 2.160 121 G HA2 -0.250 3.707 3.960 -0.005 0.000 0.244 121 G HA3 -0.250 3.707 3.960 -0.005 0.000 0.244 121 G C -0.057 174.842 174.900 -0.002 0.000 1.022 121 G CA -0.117 44.977 45.100 -0.010 0.000 0.741 121 G HN 0.150 nan 8.290 nan 0.000 0.508 122 L N -0.975 120.244 121.223 -0.007 0.000 2.335 122 L HA 0.653 4.990 4.340 -0.005 0.000 0.268 122 L C 0.629 177.511 176.870 0.019 0.000 1.016 122 L CA -0.645 54.202 54.840 0.011 0.000 0.805 122 L CB 0.822 42.886 42.059 0.007 0.000 1.311 122 L HN 0.111 nan 8.230 nan 0.000 0.456 123 D N -0.518 119.913 120.400 0.051 0.000 2.800 123 D HA -0.152 4.485 4.640 -0.005 0.000 0.232 123 D C 0.914 177.241 176.300 0.044 0.000 1.137 123 D CA 0.584 54.625 54.000 0.068 0.000 0.718 123 D CB -0.718 40.133 40.800 0.085 0.000 1.084 123 D HN 0.551 nan 8.370 nan 0.000 0.432 124 K N 0.499 120.920 120.400 0.035 0.000 2.001 124 K HA -0.106 4.210 4.320 -0.005 0.000 0.208 124 K C 1.990 178.606 176.600 0.027 0.000 1.048 124 K CA 1.089 57.391 56.287 0.025 0.000 0.932 124 K CB 0.017 32.530 32.500 0.021 0.000 0.715 124 K HN 0.427 nan 8.250 nan 0.000 0.437 125 E N 0.426 120.646 120.200 0.033 0.000 2.122 125 E HA -0.056 4.290 4.350 -0.005 0.000 0.190 125 E C 0.371 176.991 176.600 0.034 0.000 0.977 125 E CA 0.394 56.812 56.400 0.031 0.000 0.820 125 E CB 0.341 30.060 29.700 0.031 0.000 0.770 125 E HN 0.260 nan 8.360 nan 0.000 0.462 126 R N 0.425 120.953 120.500 0.046 0.000 2.680 126 R HA 0.400 4.737 4.340 -0.005 0.000 0.269 126 R C -3.034 173.308 176.300 0.070 0.000 1.026 126 R CA -2.002 54.128 56.100 0.050 0.000 0.889 126 R CB 0.653 30.981 30.300 0.047 0.000 1.241 126 R HN -0.254 nan 8.270 nan 0.000 0.463 127 P HA -0.085 nan 4.420 nan 0.000 0.267 127 P C -0.695 176.696 177.300 0.150 0.000 1.200 127 P CA -0.226 62.935 63.100 0.102 0.000 0.772 127 P CB 0.424 32.169 31.700 0.076 0.000 0.855 128 W N 3.395 124.691 121.300 -0.006 0.000 2.293 128 W HA 0.080 4.737 4.660 -0.006 0.000 0.342 128 W C -0.181 176.352 176.519 0.023 0.000 1.274 128 W CA 0.624 57.966 57.345 -0.005 0.000 1.290 128 W CB -0.144 29.280 29.460 -0.059 0.000 1.176 128 W HN 0.282 nan 8.180 nan 0.000 0.570 129 N N 7.203 125.567 118.700 -0.560 0.000 2.558 129 N HA 0.062 4.799 4.740 -0.005 0.000 0.285 129 N C 0.414 175.477 175.510 -0.744 0.000 1.112 129 N CA -0.471 52.259 53.050 -0.533 0.000 0.857 129 N CB 0.740 39.160 38.487 -0.113 0.000 1.376 129 N HN 0.748 nan 8.380 nan 0.000 0.526 130 I N 2.573 122.419 120.570 -1.207 0.000 2.264 130 I HA -0.187 3.980 4.170 -0.005 0.000 0.248 130 I C 0.836 176.666 176.117 -0.479 0.000 1.111 130 I CA 1.462 62.142 61.300 -1.033 0.000 1.382 130 I CB 0.232 37.428 38.000 -1.341 0.000 1.060 130 I HN 0.559 nan 8.210 nan 0.000 0.418 131 W N 0.414 121.654 121.300 -0.101 0.000 2.465 131 W HA -0.085 4.572 4.660 -0.005 0.000 0.268 131 W C 2.638 179.301 176.519 0.241 0.000 1.242 131 W CA 0.663 58.142 57.345 0.222 0.000 1.248 131 W CB -0.295 29.202 29.460 0.062 0.000 1.118 131 W HN 0.087 nan 8.180 nan 0.000 0.587 132 R N -0.148 120.530 120.500 0.296 0.000 2.164 132 R HA -0.019 4.318 4.340 -0.005 0.000 0.198 132 R C 1.064 177.498 176.300 0.223 0.000 1.028 132 R CA 1.135 57.376 56.100 0.235 0.000 1.083 132 R CB -0.060 30.329 30.300 0.148 0.000 1.026 132 R HN -0.019 nan 8.270 nan 0.000 0.514 133 D N -0.236 120.271 120.400 0.178 0.000 2.355 133 D HA 0.164 4.801 4.640 -0.005 0.000 0.206 133 D C 0.965 177.469 176.300 0.340 0.000 1.010 133 D CA 1.013 55.163 54.000 0.248 0.000 0.875 133 D CB 0.619 41.609 40.800 0.317 0.000 0.966 133 D HN 0.424 nan 8.370 nan 0.000 0.512 134 G N 0.405 109.429 108.800 0.374 0.000 2.601 134 G HA2 -0.279 3.678 3.960 -0.005 0.000 0.252 134 G HA3 -0.279 3.678 3.960 -0.005 0.000 0.252 134 G C -0.258 174.919 174.900 0.461 0.000 1.294 134 G CA 0.018 45.405 45.100 0.479 0.000 0.912 134 G HN 0.390 nan 8.290 nan 0.000 0.574 135 C N 0.110 119.619 119.300 0.348 0.000 2.441 135 C HA 0.597 5.054 4.460 -0.005 0.000 0.318 135 C C 0.306 175.241 174.990 -0.092 0.000 1.222 135 C CA -0.761 58.336 59.018 0.132 0.000 1.474 135 C CB 1.002 28.752 27.740 0.016 0.000 2.125 135 C HN 0.758 nan 8.230 nan 0.000 0.479 136 E N 1.607 121.655 120.200 -0.254 0.000 2.558 136 E HA -0.052 4.295 4.350 -0.005 0.000 0.255 136 E C 0.499 176.949 176.600 -0.251 0.000 0.968 136 E CA 0.760 57.038 56.400 -0.204 0.000 0.939 136 E CB 0.007 29.601 29.700 -0.177 0.000 0.921 136 E HN 0.782 nan 8.360 nan 0.000 0.477 137 N N 0.545 119.176 118.700 -0.115 0.000 2.778 137 N HA -0.233 4.504 4.740 -0.005 0.000 0.249 137 N C 0.135 175.605 175.510 -0.068 0.000 1.069 137 N CA 0.743 53.742 53.050 -0.084 0.000 0.831 137 N CB -0.575 37.856 38.487 -0.092 0.000 1.142 137 N HN 0.595 nan 8.380 nan 0.000 0.573 138 G N -0.384 108.383 108.800 -0.055 0.000 3.107 138 G HA2 0.543 4.500 3.960 -0.005 0.000 0.232 138 G HA3 0.543 4.500 3.960 -0.005 0.000 0.232 138 G C -0.868 174.088 174.900 0.094 0.000 1.339 138 G CA -0.566 44.550 45.100 0.027 0.000 1.033 138 G HN 0.139 nan 8.290 nan 0.000 0.567 139 E N 0.282 120.594 120.200 0.187 0.000 2.331 139 E HA 0.361 4.707 4.350 -0.005 0.000 0.272 139 E C 0.505 177.292 176.600 0.313 0.000 1.036 139 E CA -0.199 56.279 56.400 0.130 0.000 0.864 139 E CB 1.088 30.723 29.700 -0.109 0.000 1.035 139 E HN 0.556 nan 8.360 nan 0.000 0.408 140 T N -0.680 113.966 114.554 0.153 0.000 2.754 140 T HA 0.007 4.354 4.350 -0.005 0.000 0.286 140 T C 1.242 176.026 174.700 0.141 0.000 0.997 140 T CA -0.452 61.772 62.100 0.207 0.000 0.982 140 T CB 1.318 70.245 68.868 0.098 0.000 1.027 140 T HN 0.418 nan 8.240 nan 0.000 0.529 141 T N 0.208 114.914 114.554 0.254 0.000 2.915 141 T HA -0.100 4.247 4.350 -0.005 0.000 0.269 141 T C 1.961 176.684 174.700 0.039 0.000 1.071 141 T CA 1.396 63.633 62.100 0.229 0.000 1.132 141 T CB -0.455 68.716 68.868 0.505 0.000 0.878 141 T HN 0.692 nan 8.240 nan 0.000 0.479 142 Q N 0.408 120.163 119.800 -0.075 0.000 2.187 142 Q HA -0.029 4.308 4.340 -0.005 0.000 0.199 142 Q C 2.172 178.118 176.000 -0.089 0.000 0.957 142 Q CA 0.916 56.662 55.803 -0.094 0.000 0.857 142 Q CB -0.504 28.122 28.738 -0.187 0.000 0.929 142 Q HN 0.590 nan 8.270 nan 0.000 0.453 143 Q N 0.766 120.467 119.800 -0.164 0.000 2.084 143 Q HA -0.059 4.278 4.340 -0.005 0.000 0.202 143 Q C 2.218 178.021 176.000 -0.328 0.000 0.978 143 Q CA 1.397 57.066 55.803 -0.224 0.000 0.844 143 Q CB -0.115 28.517 28.738 -0.177 0.000 0.898 143 Q HN 0.413 nan 8.270 nan 0.000 0.426 144 I N 0.097 120.361 120.570 -0.509 0.000 2.286 144 I HA -0.124 4.043 4.170 -0.005 0.000 0.245 144 I C 2.047 177.781 176.117 -0.639 0.000 1.104 144 I CA 1.284 62.159 61.300 -0.708 0.000 1.397 144 I CB -0.312 36.928 38.000 -1.266 0.000 1.072 144 I HN 0.198 nan 8.210 nan 0.000 0.417 145 G N 1.032 109.524 108.800 -0.514 0.000 2.450 145 G HA2 -0.299 3.658 3.960 -0.005 0.000 0.220 145 G HA3 -0.299 3.658 3.960 -0.005 0.000 0.220 145 G C 1.574 176.525 174.900 0.086 0.000 1.130 145 G CA 1.110 46.173 45.100 -0.062 0.000 0.760 145 G HN 0.443 nan 8.290 nan 0.000 0.557 146 L N 1.297 122.446 121.223 -0.123 0.000 2.023 146 L HA 0.058 4.394 4.340 -0.005 0.000 0.205 146 L C 3.032 179.769 176.870 -0.222 0.000 1.073 146 L CA 2.178 56.771 54.840 -0.411 0.000 0.745 146 L CB -0.502 41.092 42.059 -0.775 0.000 0.900 146 L HN 0.377 nan 8.230 nan 0.000 0.435 147 R N -0.420 119.964 120.500 -0.193 0.000 2.115 147 R HA -0.100 4.237 4.340 -0.005 0.000 0.230 147 R C 2.078 178.349 176.300 -0.049 0.000 1.111 147 R CA 1.729 57.765 56.100 -0.107 0.000 0.976 147 R CB -0.978 29.261 30.300 -0.101 0.000 0.870 147 R HN 0.415 nan 8.270 nan 0.000 0.445 148 L N 1.101 122.291 121.223 -0.056 0.000 2.109 148 L HA -0.030 4.307 4.340 -0.005 0.000 0.207 148 L C 2.400 179.280 176.870 0.017 0.000 1.086 148 L CA 1.021 55.894 54.840 0.055 0.000 0.760 148 L CB -0.345 41.766 42.059 0.086 0.000 0.910 148 L HN 0.201 nan 8.230 nan 0.000 0.437 149 S N -0.050 115.649 115.700 -0.002 0.000 2.370 149 S HA -0.184 4.283 4.470 -0.005 0.000 0.226 149 S C 2.044 176.604 174.600 -0.066 0.000 1.033 149 S CA 1.275 59.465 58.200 -0.017 0.000 1.011 149 S CB -0.238 63.014 63.200 0.086 0.000 0.852 149 S HN 0.376 nan 8.310 nan 0.000 0.457 150 R N 1.304 121.764 120.500 -0.066 0.000 2.083 150 R HA -0.054 4.283 4.340 -0.005 0.000 0.237 150 R C 2.669 178.893 176.300 -0.126 0.000 1.137 150 R CA 1.366 57.403 56.100 -0.105 0.000 0.951 150 R CB -0.661 29.603 30.300 -0.060 0.000 0.851 150 R HN 0.421 nan 8.270 nan 0.000 0.434 151 A N 1.382 124.160 122.820 -0.070 0.000 1.908 151 A HA -0.171 4.146 4.320 -0.005 0.000 0.218 151 A C 2.197 179.715 177.584 -0.110 0.000 1.181 151 A CA 1.365 53.339 52.037 -0.104 0.000 0.627 151 A CB -0.562 18.465 19.000 0.044 0.000 0.818 151 A HN 0.209 nan 8.150 nan 0.000 0.445 152 I N -0.446 120.083 120.570 -0.068 0.000 2.179 152 I HA -0.287 3.879 4.170 -0.005 0.000 0.242 152 I C 3.004 179.016 176.117 -0.175 0.000 1.088 152 I CA 1.067 62.295 61.300 -0.120 0.000 1.357 152 I CB -0.387 37.441 38.000 -0.286 0.000 1.051 152 I HN 0.377 nan 8.210 nan 0.000 0.409 153 A N 0.889 123.594 122.820 -0.191 0.000 1.908 153 A HA -0.218 4.099 4.320 -0.005 0.000 0.218 153 A C 2.382 179.841 177.584 -0.207 0.000 1.181 153 A CA 1.542 53.461 52.037 -0.197 0.000 0.627 153 A CB -0.599 18.288 19.000 -0.189 0.000 0.818 153 A HN 0.325 nan 8.150 nan 0.000 0.445 154 R N -0.750 119.601 120.500 -0.247 0.000 2.096 154 R HA -0.057 4.280 4.340 -0.005 0.000 0.235 154 R C 1.972 178.085 176.300 -0.311 0.000 1.127 154 R CA 1.590 57.517 56.100 -0.288 0.000 0.968 154 R CB -0.468 29.604 30.300 -0.379 0.000 0.861 154 R HN 0.583 nan 8.270 nan 0.000 0.440 155 I N 0.754 121.139 120.570 -0.308 0.000 2.233 155 I HA -0.254 3.913 4.170 -0.005 0.000 0.243 155 I C 2.351 178.337 176.117 -0.218 0.000 1.093 155 I CA 1.337 62.469 61.300 -0.281 0.000 1.380 155 I CB -0.187 37.746 38.000 -0.110 0.000 1.067 155 I HN 0.171 nan 8.210 nan 0.000 0.413 156 Q N 0.203 119.961 119.800 -0.069 0.000 2.170 156 Q HA -0.233 4.103 4.340 -0.005 0.000 0.203 156 Q C 1.875 177.855 176.000 -0.032 0.000 0.976 156 Q CA 1.682 57.512 55.803 0.046 0.000 0.858 156 Q CB -0.302 28.401 28.738 -0.059 0.000 0.907 156 Q HN 0.455 nan 8.270 nan 0.000 0.433 157 N N 0.771 119.403 118.700 -0.114 0.000 2.084 157 N HA -0.139 4.597 4.740 -0.005 0.000 0.190 157 N C 1.590 177.011 175.510 -0.149 0.000 1.030 157 N CA 0.962 53.940 53.050 -0.119 0.000 0.849 157 N CB -0.126 38.284 38.487 -0.129 0.000 1.012 157 N HN 0.133 nan 8.380 nan 0.000 0.423 158 L N -0.386 120.704 121.223 -0.221 0.000 2.012 158 L HA -0.248 4.089 4.340 -0.005 0.000 0.210 158 L C 2.176 178.814 176.870 -0.388 0.000 1.073 158 L CA 1.617 56.231 54.840 -0.377 0.000 0.748 158 L CB -0.715 41.114 42.059 -0.385 0.000 0.891 158 L HN 0.446 nan 8.230 nan 0.000 0.431 159 H N -1.129 117.877 119.070 -0.107 0.000 2.289 159 H HA -0.239 4.314 4.556 -0.004 0.000 0.296 159 H C 2.544 177.848 175.328 -0.042 0.000 1.091 159 H CA 1.534 57.605 56.048 0.039 0.000 1.274 159 H CB 0.065 29.921 29.762 0.157 0.000 1.364 159 H HN 0.188 nan 8.280 nan 0.000 0.490 160 R N 1.338 121.854 120.500 0.027 0.000 2.073 160 R HA -0.161 4.176 4.340 -0.005 0.000 0.234 160 R C 2.382 178.674 176.300 -0.015 0.000 1.134 160 R CA 1.758 57.837 56.100 -0.036 0.000 0.952 160 R CB -0.092 30.167 30.300 -0.068 0.000 0.850 160 R HN 0.256 nan 8.270 nan 0.000 0.433 161 K N -0.445 119.921 120.400 -0.058 0.000 2.103 161 K HA -0.211 4.106 4.320 -0.005 0.000 0.207 161 K C 1.590 178.236 176.600 0.077 0.000 1.048 161 K CA 1.999 58.265 56.287 -0.034 0.000 0.930 161 K CB -0.223 32.217 32.500 -0.100 0.000 0.716 161 K HN 0.490 nan 8.250 nan 0.000 0.444 162 H N -0.344 118.792 119.070 0.110 0.000 2.372 162 H HA -0.058 4.494 4.556 -0.006 0.000 0.301 162 H C 2.409 177.792 175.328 0.092 0.000 1.065 162 H CA 1.118 57.239 56.048 0.123 0.000 1.364 162 H CB 0.172 30.043 29.762 0.182 0.000 1.406 162 H HN 0.374 nan 8.280 nan 0.000 0.521 163 Q N 1.130 121.053 119.800 0.204 0.000 2.084 163 Q HA -0.171 4.166 4.340 -0.005 0.000 0.202 163 Q C 2.406 178.458 176.000 0.086 0.000 0.978 163 Q CA 1.938 57.812 55.803 0.117 0.000 0.844 163 Q CB 0.037 28.810 28.738 0.057 0.000 0.898 163 Q HN 0.455 nan 8.270 nan 0.000 0.426 164 S N -0.535 115.210 115.700 0.074 0.000 2.428 164 S HA -0.104 4.363 4.470 -0.005 0.000 0.230 164 S C 1.261 175.900 174.600 0.066 0.000 1.014 164 S CA 1.031 59.263 58.200 0.054 0.000 0.957 164 S CB -0.102 63.120 63.200 0.036 0.000 0.784 164 S HN 0.424 nan 8.310 nan 0.000 0.499 165 E N 0.989 121.247 120.200 0.096 0.000 2.511 165 E HA 0.256 4.603 4.350 -0.005 0.000 0.196 165 E C 1.105 177.752 176.600 0.078 0.000 1.066 165 E CA 0.179 56.635 56.400 0.093 0.000 0.871 165 E CB -0.407 29.370 29.700 0.129 0.000 0.863 165 E HN 0.726 nan 8.360 nan 0.000 0.520 166 G N 2.379 111.225 108.800 0.076 0.000 2.198 166 G HA2 -0.357 3.600 3.960 -0.005 0.000 0.260 166 G HA3 -0.357 3.600 3.960 -0.005 0.000 0.260 166 G C 0.034 174.973 174.900 0.065 0.000 1.025 166 G CA 0.656 45.794 45.100 0.062 0.000 0.769 166 G HN 0.364 nan 8.290 nan 0.000 0.507 167 R N -0.872 119.679 120.500 0.085 0.000 2.732 167 R HA 0.849 5.186 4.340 -0.005 0.000 0.278 167 R C 0.461 176.812 176.300 0.084 0.000 0.976 167 R CA -0.401 55.737 56.100 0.064 0.000 0.963 167 R CB 1.344 31.658 30.300 0.022 0.000 1.150 167 R HN 0.869 nan 8.270 nan 0.000 0.478 168 A N 1.338 124.197 122.820 0.065 0.000 2.531 168 A HA 0.219 4.536 4.320 -0.005 0.000 0.236 168 A C -0.079 177.558 177.584 0.088 0.000 1.062 168 A CA 0.183 52.266 52.037 0.076 0.000 0.760 168 A CB 0.279 19.315 19.000 0.061 0.000 0.995 168 A HN 0.647 nan 8.150 nan 0.000 0.501 169 S N 1.607 117.395 115.700 0.148 0.000 2.571 169 S HA 0.348 4.815 4.470 -0.005 0.000 0.238 169 S C -1.540 173.238 174.600 0.296 0.000 1.153 169 S CA -0.756 57.600 58.200 0.259 0.000 1.141 169 S CB 0.170 63.682 63.200 0.520 0.000 1.133 169 S HN 0.676 nan 8.310 nan 0.000 0.464 170 D N 3.981 124.529 120.400 0.246 0.000 2.280 170 D HA 0.486 5.123 4.640 -0.005 0.000 0.243 170 D C 0.232 176.734 176.300 0.336 0.000 1.129 170 D CA 0.073 54.229 54.000 0.260 0.000 0.848 170 D CB 1.021 41.922 40.800 0.169 0.000 1.107 170 D HN 0.494 nan 8.370 nan 0.000 0.471 174 F N 3.887 123.789 119.950 -0.081 0.000 2.388 174 F HA 0.912 5.437 4.527 -0.004 0.000 0.358 174 F C 0.606 176.292 175.800 -0.190 0.000 1.122 174 F CA 0.411 58.343 58.000 -0.114 0.000 1.056 174 F CB 1.848 40.810 39.000 -0.064 0.000 1.155 174 F HN 0.731 nan 8.300 nan 0.000 0.461 175 A N 2.457 125.177 122.820 -0.166 0.000 4.258 175 A HA 0.691 5.007 4.320 -0.005 0.000 0.158 175 A C -1.097 176.117 177.584 -0.616 0.000 0.780 175 A CA -0.429 51.349 52.037 -0.431 0.000 1.200 175 A CB 1.179 20.076 19.000 -0.171 0.000 2.104 175 A HN 0.607 nan 8.150 nan 0.000 0.922 176 H N -1.608 117.521 119.070 0.099 0.000 2.946 176 H HA 0.453 5.005 4.556 -0.007 0.000 0.365 176 H C 1.236 176.664 175.328 0.167 0.000 1.197 176 H CA -0.188 55.946 56.048 0.143 0.000 1.131 176 H CB 1.391 31.259 29.762 0.177 0.000 1.849 176 H HN 0.827 nan 8.280 nan 0.000 0.555 177 G N 0.084 109.063 108.800 0.298 0.000 2.491 177 G HA2 -0.293 3.664 3.960 -0.005 0.000 0.218 177 G HA3 -0.293 3.664 3.960 -0.005 0.000 0.218 177 G C 1.091 176.141 174.900 0.249 0.000 1.180 177 G CA 1.263 46.483 45.100 0.200 0.000 0.774 177 G HN 0.639 nan 8.290 nan 0.000 0.562 178 H N 0.254 119.533 119.070 0.349 0.000 2.307 178 H HA 0.264 4.816 4.556 -0.006 0.000 0.303 178 H C 2.920 178.575 175.328 0.546 0.000 1.073 178 H CA 1.219 57.532 56.048 0.442 0.000 1.338 178 H CB -0.079 29.915 29.762 0.386 0.000 1.389 178 H HN 0.387 nan 8.280 nan 0.000 0.503 179 A N 0.643 123.795 122.820 0.553 0.000 1.940 179 A HA -0.151 4.166 4.320 -0.005 0.000 0.219 179 A C 2.222 180.073 177.584 0.446 0.000 1.176 179 A CA 1.430 53.720 52.037 0.422 0.000 0.631 179 A CB -0.712 18.462 19.000 0.289 0.000 0.814 179 A HN 0.347 nan 8.150 nan 0.000 0.446 180 L N -1.688 119.746 121.223 0.351 0.000 2.179 180 L HA -0.061 4.276 4.340 -0.005 0.000 0.208 180 L C 2.809 179.918 176.870 0.398 0.000 1.096 180 L CA 0.755 55.749 54.840 0.257 0.000 0.779 180 L CB -0.401 41.697 42.059 0.064 0.000 0.922 180 L HN 0.347 nan 8.230 nan 0.000 0.443 181 R N -1.079 119.710 120.500 0.481 0.000 2.075 181 R HA -0.193 4.143 4.340 -0.005 0.000 0.232 181 R C 2.264 178.971 176.300 0.677 0.000 1.126 181 R CA 1.486 57.941 56.100 0.591 0.000 0.963 181 R CB -0.394 30.269 30.300 0.605 0.000 0.858 181 R HN 0.202 nan 8.270 nan 0.000 0.435 182 Y N 0.579 121.265 120.300 0.644 0.000 2.114 182 Y HA -0.264 4.284 4.550 -0.004 0.000 0.284 182 Y C 2.051 178.218 175.900 0.445 0.000 1.143 182 Y CA 1.328 59.776 58.100 0.580 0.000 1.135 182 Y CB -0.679 38.130 38.460 0.581 0.000 0.980 182 Y HN -0.053 nan 8.280 nan 0.000 0.499 183 F N 0.240 120.516 119.950 0.542 0.000 2.063 183 F HA -0.350 4.174 4.527 -0.006 0.000 0.298 183 F C 2.377 178.399 175.800 0.371 0.000 1.109 183 F CA 2.329 60.556 58.000 0.377 0.000 1.212 183 F CB -0.866 38.281 39.000 0.245 0.000 0.973 183 F HN 0.075 nan 8.300 nan 0.000 0.480 184 A N 0.002 123.189 122.820 0.611 0.000 1.902 184 A HA -0.057 4.260 4.320 -0.005 0.000 0.217 184 A C 2.379 180.327 177.584 0.606 0.000 1.181 184 A CA 1.834 54.144 52.037 0.455 0.000 0.623 184 A CB -1.573 17.541 19.000 0.190 0.000 0.818 184 A HN 0.548 nan 8.150 nan 0.000 0.443 185 A N 0.739 123.931 122.820 0.620 0.000 1.877 185 A HA -0.115 4.201 4.320 -0.005 0.000 0.216 185 A C 2.163 179.711 177.584 -0.061 0.000 1.186 185 A CA 1.683 53.904 52.037 0.307 0.000 0.620 185 A CB -0.786 18.203 19.000 -0.017 0.000 0.822 185 A HN 0.962 nan 8.150 nan 0.000 0.443 186 I N -4.804 115.803 120.570 0.062 0.000 2.500 186 I HA -0.127 4.040 4.170 -0.005 0.000 0.252 186 I C 2.367 178.477 176.117 -0.012 0.000 1.142 186 I CA 0.824 62.113 61.300 -0.018 0.000 1.451 186 I CB -0.579 37.469 38.000 0.080 0.000 1.093 186 I HN 0.583 nan 8.210 nan 0.000 0.430 187 W N 4.166 125.400 121.300 -0.110 0.000 2.290 187 W HA -0.309 4.347 4.660 -0.007 0.000 0.323 187 W C 1.915 178.448 176.519 0.023 0.000 1.260 187 W CA 2.646 59.938 57.345 -0.089 0.000 1.266 187 W CB -0.556 28.872 29.460 -0.054 0.000 1.149 187 W HN 0.446 nan 8.180 nan 0.000 0.482 188 F N -0.160 119.934 119.950 0.242 0.000 2.639 188 F HA 0.583 5.107 4.527 -0.006 0.000 0.300 188 F C 1.116 176.944 175.800 0.046 0.000 1.109 188 F CA 0.358 58.444 58.000 0.142 0.000 1.335 188 F CB -0.380 38.737 39.000 0.195 0.000 1.014 188 F HN 0.034 nan 8.300 nan 0.000 0.537 189 G N 1.011 109.622 108.800 -0.315 0.000 2.148 189 G HA2 -0.192 3.765 3.960 -0.005 0.000 0.203 189 G HA3 -0.192 3.765 3.960 -0.005 0.000 0.203 189 G C -0.050 174.642 174.900 -0.346 0.000 0.993 189 G CA -0.079 44.860 45.100 -0.269 0.000 0.661 189 G HN 0.407 nan 8.290 nan 0.000 0.518 190 L N 0.199 121.119 121.223 -0.505 0.000 2.476 190 L HA 0.539 4.876 4.340 -0.005 0.000 0.255 190 L C 1.695 178.392 176.870 -0.288 0.000 1.218 190 L CA 0.868 55.463 54.840 -0.408 0.000 0.819 190 L CB 0.336 42.104 42.059 -0.486 0.000 1.119 190 L HN 1.209 nan 8.230 nan 0.000 0.485 191 G N 0.314 108.957 108.800 -0.262 0.000 2.593 191 G HA2 -0.143 3.814 3.960 -0.005 0.000 0.237 191 G HA3 -0.143 3.814 3.960 -0.005 0.000 0.237 191 G C -0.706 174.040 174.900 -0.258 0.000 1.312 191 G CA -0.286 44.666 45.100 -0.247 0.000 0.896 191 G HN 1.029 nan 8.290 nan 0.000 0.574 192 V N -2.993 116.705 119.914 -0.360 0.000 2.769 192 V HA 0.851 4.968 4.120 -0.005 0.000 0.312 192 V C -0.007 175.857 176.094 -0.383 0.000 1.061 192 V CA -0.299 61.788 62.300 -0.354 0.000 0.931 192 V CB 1.762 33.369 31.823 -0.359 0.000 1.010 192 V HN 1.226 nan 8.190 nan 0.000 0.433 193 Q N 2.386 122.026 119.800 -0.266 0.000 2.286 193 Q HA 0.547 4.884 4.340 -0.005 0.000 0.257 193 Q C -0.540 175.307 176.000 -0.255 0.000 0.941 193 Q CA 0.047 55.702 55.803 -0.247 0.000 0.912 193 Q CB 1.244 29.885 28.738 -0.163 0.000 1.192 193 Q HN 0.897 nan 8.270 nan 0.000 0.410 194 K N 2.268 122.457 120.400 -0.352 0.000 2.443 194 K HA 0.383 4.700 4.320 -0.005 0.000 0.252 194 K C -1.341 175.126 176.600 -0.221 0.000 0.933 194 K CA -0.608 55.501 56.287 -0.297 0.000 0.792 194 K CB 1.202 33.461 32.500 -0.401 0.000 1.185 194 K HN 0.434 nan 8.250 nan 0.000 0.425 195 K N 2.210 122.572 120.400 -0.064 0.000 2.355 195 K HA 0.155 4.472 4.320 -0.005 0.000 0.270 195 K C -0.734 175.941 176.600 0.124 0.000 1.003 195 K CA -0.297 56.003 56.287 0.022 0.000 0.957 195 K CB 0.492 33.003 32.500 0.018 0.000 0.939 195 K HN 0.581 nan 8.250 nan 0.000 0.482 196 C N 3.414 122.812 119.300 0.162 0.000 2.442 196 C HA 0.122 4.579 4.460 -0.005 0.000 0.362 196 C C 1.207 176.259 174.990 0.104 0.000 1.242 196 C CA -0.205 58.923 59.018 0.184 0.000 1.741 196 C CB -1.047 26.779 27.740 0.144 0.000 2.378 196 C HN 0.907 nan 8.230 nan 0.000 0.549 197 E N 0.232 120.492 120.200 0.100 0.000 2.475 197 E HA 0.014 4.361 4.350 -0.005 0.000 0.205 197 E C 1.213 177.843 176.600 0.050 0.000 0.822 197 E CA 0.134 56.572 56.400 0.064 0.000 1.240 197 E CB 0.291 30.026 29.700 0.058 0.000 1.222 197 E HN 0.782 nan 8.360 nan 0.000 0.581 198 T N -1.086 113.500 114.554 0.054 0.000 2.754 198 T HA 0.139 4.486 4.350 -0.005 0.000 0.286 198 T C 1.430 176.142 174.700 0.020 0.000 0.997 198 T CA -0.343 61.778 62.100 0.034 0.000 0.982 198 T CB 0.638 69.525 68.868 0.033 0.000 1.027 198 T HN -0.012 nan 8.240 nan 0.000 0.529 199 I N 0.163 120.739 120.570 0.009 0.000 2.202 199 I HA -0.058 4.109 4.170 -0.005 0.000 0.242 199 I C 2.957 179.069 176.117 -0.009 0.000 1.091 199 I CA 1.353 62.654 61.300 0.001 0.000 1.368 199 I CB -0.675 37.324 38.000 -0.002 0.000 1.058 199 I HN 0.753 nan 8.210 nan 0.000 0.410 200 E N 1.004 121.193 120.200 -0.019 0.000 2.085 200 E HA -0.257 4.089 4.350 -0.005 0.000 0.194 200 E C 2.079 178.639 176.600 -0.068 0.000 0.994 200 E CA 1.521 57.895 56.400 -0.043 0.000 0.801 200 E CB -0.075 29.595 29.700 -0.051 0.000 0.743 200 E HN 0.571 nan 8.360 nan 0.000 0.453 201 E N -0.337 119.828 120.200 -0.059 0.000 2.338 201 E HA -0.104 4.242 4.350 -0.005 0.000 0.197 201 E C 1.735 178.316 176.600 -0.032 0.000 1.007 201 E CA 0.538 56.886 56.400 -0.087 0.000 0.849 201 E CB 0.196 29.909 29.700 0.021 0.000 0.774 201 E HN 0.313 nan 8.360 nan 0.000 0.506 202 I N 0.640 121.209 120.570 -0.001 0.000 4.139 202 I HA -0.049 4.118 4.170 -0.005 0.000 0.320 202 I C 0.887 177.025 176.117 0.035 0.000 1.290 202 I CA -0.153 61.163 61.300 0.027 0.000 1.253 202 I CB 0.487 38.505 38.000 0.030 0.000 1.122 202 I HN 0.037 nan 8.210 nan 0.000 0.421 203 Q N 1.724 121.532 119.800 0.014 0.000 2.373 203 Q HA 0.060 4.397 4.340 -0.005 0.000 0.255 203 Q C -0.109 175.909 176.000 0.030 0.000 0.980 203 Q CA -0.255 55.553 55.803 0.008 0.000 0.882 203 Q CB 0.567 29.297 28.738 -0.015 0.000 1.249 203 Q HN 0.069 nan 8.270 nan 0.000 0.438 204 N N 2.054 120.742 118.700 -0.021 0.000 2.408 204 N HA 0.023 4.760 4.740 -0.005 0.000 0.257 204 N C 0.241 175.679 175.510 -0.120 0.000 1.064 204 N CA -0.290 52.683 53.050 -0.128 0.000 0.952 204 N CB 1.582 39.836 38.487 -0.389 0.000 1.093 204 N HN 0.633 nan 8.380 nan 0.000 0.490 205 V N 0.869 120.748 119.914 -0.058 0.000 3.608 205 V HA 0.239 4.355 4.120 -0.005 0.000 0.269 205 V C 0.322 176.376 176.094 -0.067 0.000 1.245 205 V CA 0.103 62.375 62.300 -0.046 0.000 1.138 205 V CB -1.042 30.776 31.823 -0.009 0.000 0.841 205 V HN 0.773 nan 8.190 nan 0.000 0.451 206 K N 1.473 121.801 120.400 -0.120 0.000 3.619 206 K HA -0.169 4.147 4.320 -0.005 0.000 0.275 206 K C 1.034 177.597 176.600 -0.062 0.000 0.993 206 K CA 0.754 56.946 56.287 -0.159 0.000 0.787 206 K CB -2.034 30.363 32.500 -0.172 0.000 1.431 206 K HN 0.878 nan 8.250 nan 0.000 0.451 207 S N -0.553 115.178 115.700 0.051 0.000 2.501 207 S HA -0.018 4.449 4.470 -0.005 0.000 0.220 207 S C 0.480 175.220 174.600 0.235 0.000 0.997 207 S CA 0.564 58.852 58.200 0.147 0.000 0.919 207 S CB -0.259 63.064 63.200 0.204 0.000 0.778 207 S HN 0.524 nan 8.310 nan 0.000 0.523 208 Y N -0.496 119.860 120.300 0.093 0.000 2.609 208 Y HA 0.785 5.333 4.550 -0.002 0.000 0.342 208 Y C -1.555 174.397 175.900 0.087 0.000 1.058 208 Y CA -1.783 56.385 58.100 0.113 0.000 1.055 208 Y CB 0.882 39.452 38.460 0.182 0.000 1.292 208 Y HN -0.021 nan 8.280 nan 0.000 0.476 209 D N 1.376 121.814 120.400 0.063 0.000 2.363 209 D HA 0.220 4.857 4.640 -0.005 0.000 0.258 209 D C -2.098 174.282 176.300 0.133 0.000 1.259 209 D CA -0.054 53.921 54.000 -0.042 0.000 0.921 209 D CB 0.465 41.244 40.800 -0.034 0.000 1.201 209 D HN 0.710 nan 8.370 nan 0.000 0.524 210 D N 2.622 123.178 120.400 0.260 0.000 2.763 210 D HA 0.136 4.773 4.640 -0.005 0.000 0.235 210 D C -0.095 176.374 176.300 0.282 0.000 1.334 210 D CA -0.334 53.829 54.000 0.273 0.000 0.950 210 D CB 1.667 42.662 40.800 0.324 0.000 1.433 210 D HN 0.121 nan 8.370 nan 0.000 0.580 211 D N 1.483 121.986 120.400 0.172 0.000 2.348 211 D HA -0.086 4.550 4.640 -0.005 0.000 0.216 211 D C 1.845 178.255 176.300 0.182 0.000 0.970 211 D CA 0.886 54.976 54.000 0.149 0.000 0.889 211 D CB 0.244 41.097 40.800 0.089 0.000 0.912 211 D HN 0.539 nan 8.370 nan 0.000 0.524 212 T N -2.272 112.416 114.554 0.224 0.000 3.113 212 T HA 0.067 4.414 4.350 -0.005 0.000 0.256 212 T C 0.853 175.709 174.700 0.260 0.000 1.131 212 T CA -0.088 62.165 62.100 0.254 0.000 1.074 212 T CB 0.072 69.125 68.868 0.308 0.000 0.944 212 T HN -0.185 nan 8.240 nan 0.000 0.516 213 V N 3.666 123.738 119.914 0.263 0.000 2.304 213 V HA 0.366 4.483 4.120 -0.005 0.000 0.269 213 V C -2.453 173.782 176.094 0.235 0.000 1.036 213 V CA -2.252 60.146 62.300 0.164 0.000 0.840 213 V CB 0.610 32.502 31.823 0.114 0.000 1.036 213 V HN 0.224 nan 8.190 nan 0.000 0.466 214 P HA 0.006 nan 4.420 nan 0.000 0.264 214 P C -0.618 176.798 177.300 0.194 0.000 1.193 214 P CA 0.068 63.259 63.100 0.152 0.000 0.763 214 P CB 0.137 31.875 31.700 0.064 0.000 0.810 215 Y N 4.278 124.680 120.300 0.169 0.000 2.442 215 Y HA 0.231 4.779 4.550 -0.003 0.000 0.330 215 Y C -0.253 175.690 175.900 0.071 0.000 1.129 215 Y CA 0.044 58.247 58.100 0.172 0.000 1.365 215 Y CB 0.551 39.104 38.460 0.154 0.000 1.233 215 Y HN 0.084 nan 8.280 nan 0.000 0.529 216 V N 7.688 127.246 119.914 -0.593 0.000 2.311 216 V HA 0.230 4.347 4.120 -0.005 0.000 0.275 216 V C -0.443 175.297 176.094 -0.591 0.000 1.022 216 V CA -1.134 60.907 62.300 -0.432 0.000 0.830 216 V CB 0.863 32.513 31.823 -0.289 0.000 1.012 216 V HN 0.639 nan 8.190 nan 0.000 0.452 217 K N 5.398 125.645 120.400 -0.256 0.000 2.338 217 K HA 0.381 4.698 4.320 -0.005 0.000 0.290 217 K C -0.413 176.146 176.600 -0.067 0.000 1.069 217 K CA -0.032 56.212 56.287 -0.071 0.000 0.941 217 K CB 0.449 33.011 32.500 0.103 0.000 1.023 217 K HN 0.556 nan 8.250 nan 0.000 0.477 218 L N 3.634 124.818 121.223 -0.066 0.000 2.416 218 L HA 0.025 4.362 4.340 -0.005 0.000 0.272 218 L C 1.370 178.252 176.870 0.020 0.000 1.161 218 L CA 0.126 54.950 54.840 -0.027 0.000 0.845 218 L CB 0.662 42.719 42.059 -0.005 0.000 1.119 218 L HN 0.716 nan 8.230 nan 0.000 0.464 219 E N 1.052 121.263 120.200 0.018 0.000 2.276 219 E HA 0.025 4.372 4.350 -0.005 0.000 0.193 219 E C 0.090 176.722 176.600 0.052 0.000 0.983 219 E CA 0.388 56.806 56.400 0.030 0.000 0.861 219 E CB 0.495 30.201 29.700 0.010 0.000 0.817 219 E HN 0.711 nan 8.360 nan 0.000 0.485 220 S N -0.025 115.707 115.700 0.054 0.000 2.588 220 S HA 0.566 5.033 4.470 -0.005 0.000 0.275 220 S C -0.991 173.685 174.600 0.126 0.000 1.130 220 S CA -1.084 57.156 58.200 0.066 0.000 0.855 220 S CB 1.317 64.505 63.200 -0.020 0.000 1.116 220 S HN 0.266 nan 8.310 nan 0.000 0.472 221 Y N -0.751 119.543 120.300 -0.010 0.000 2.609 221 Y HA 0.821 5.369 4.550 -0.004 0.000 0.342 221 Y C -0.810 175.098 175.900 0.012 0.000 1.058 221 Y CA -1.358 56.738 58.100 -0.007 0.000 1.055 221 Y CB 1.143 39.608 38.460 0.008 0.000 1.292 221 Y HN 0.767 nan 8.280 nan 0.000 0.476 222 R N 1.315 121.831 120.500 0.026 0.000 2.604 222 R HA 0.501 4.838 4.340 -0.005 0.000 0.287 222 R C -1.395 175.015 176.300 0.184 0.000 0.970 222 R CA -0.997 55.067 56.100 -0.060 0.000 0.946 222 R CB 1.547 31.813 30.300 -0.057 0.000 1.127 222 R HN 1.031 nan 8.270 nan 0.000 0.473 223 H N -0.547 118.572 119.070 0.082 0.000 2.980 223 H HA 0.459 5.011 4.556 -0.005 0.000 0.367 223 H C -1.174 174.228 175.328 0.124 0.000 1.206 223 H CA -0.952 55.260 56.048 0.274 0.000 1.126 223 H CB 0.969 30.917 29.762 0.310 0.000 1.838 223 H HN 0.289 nan 8.280 nan 0.000 0.552 224 L N 1.654 123.014 121.223 0.227 0.000 2.399 224 L HA 0.372 4.709 4.340 -0.005 0.000 0.265 224 L C 0.775 177.785 176.870 0.233 0.000 1.089 224 L CA -0.934 53.907 54.840 0.002 0.000 0.802 224 L CB 1.738 43.645 42.059 -0.254 0.000 1.180 224 L HN 0.798 nan 8.230 nan 0.000 0.454 225 V N -3.678 116.296 119.914 0.101 0.000 3.432 225 V HA 0.441 4.558 4.120 -0.005 0.000 0.298 225 V C -0.360 175.801 176.094 0.111 0.000 1.464 225 V CA 0.030 62.424 62.300 0.157 0.000 1.046 225 V CB 0.484 32.369 31.823 0.102 0.000 0.887 225 V HN 0.822 nan 8.190 nan 0.000 0.441 226 D N -0.127 120.306 120.400 0.054 0.000 2.692 226 D HA 0.243 4.880 4.640 -0.005 0.000 0.290 226 D C -1.219 174.945 176.300 -0.227 0.000 1.281 226 D CA -0.553 53.437 54.000 -0.017 0.000 0.804 226 D CB 1.719 42.472 40.800 -0.079 0.000 1.331 226 D HN 0.022 nan 8.370 nan 0.000 0.432 227 N N 1.038 119.510 118.700 -0.380 0.000 2.468 227 N HA 0.128 4.865 4.740 -0.005 0.000 0.265 227 N C -1.591 173.415 175.510 -0.841 0.000 1.199 227 N CA -0.928 51.574 53.050 -0.914 0.000 0.928 227 N CB 1.191 39.385 38.487 -0.487 0.000 1.059 227 N HN 0.190 nan 8.380 nan 0.000 0.467 228 P HA 0.102 nan 4.420 nan 0.000 0.231 228 P C -0.269 176.448 177.300 -0.971 0.000 1.168 228 P CA 0.221 62.687 63.100 -1.058 0.000 0.779 228 P CB 0.040 30.933 31.700 -1.344 0.000 0.844 229 C N -1.439 117.428 119.300 -0.721 0.000 4.591 229 C HA -0.129 4.328 4.460 -0.005 0.000 0.308 229 C C -0.118 174.794 174.990 -0.128 0.000 1.258 229 C CA -0.465 58.348 59.018 -0.341 0.000 2.128 229 C CB -3.350 24.253 27.740 -0.229 0.000 1.231 229 C HN 0.133 nan 8.230 nan 0.000 0.742 230 F N 0.348 120.224 119.950 -0.123 0.000 2.458 230 F HA 0.808 5.332 4.527 -0.006 0.000 0.330 230 F C 0.488 176.272 175.800 -0.028 0.000 1.082 230 F CA -1.365 56.601 58.000 -0.057 0.000 0.995 230 F CB 0.841 39.822 39.000 -0.031 0.000 1.170 230 F HN 0.021 nan 8.300 nan 0.000 0.478 231 L N 3.568 124.899 121.223 0.180 0.000 2.329 231 L HA 0.682 5.019 4.340 -0.005 0.000 0.279 231 L C -1.256 175.642 176.870 0.046 0.000 1.014 231 L CA -0.940 53.953 54.840 0.088 0.000 0.814 231 L CB 2.048 44.133 42.059 0.043 0.000 1.257 231 L HN 0.409 nan 8.230 nan 0.000 0.424 232 L N 2.756 124.007 121.223 0.047 0.000 2.680 232 L HA 0.399 4.736 4.340 -0.005 0.000 0.260 232 L C -0.828 176.060 176.870 0.029 0.000 0.975 232 L CA -0.070 54.781 54.840 0.019 0.000 0.920 232 L CB 1.366 43.440 42.059 0.024 0.000 1.234 232 L HN 0.480 nan 8.230 nan 0.000 0.429 233 D N 2.790 123.202 120.400 0.019 0.000 2.360 233 D HA 0.397 5.034 4.640 -0.005 0.000 0.242 233 D C 0.132 176.458 176.300 0.044 0.000 1.184 233 D CA 0.363 54.384 54.000 0.035 0.000 0.930 233 D CB 1.778 42.599 40.800 0.034 0.000 1.161 233 D HN 0.766 nan 8.370 nan 0.000 0.447 234 A N 0.480 123.341 122.820 0.068 0.000 2.591 234 A HA 0.321 4.638 4.320 -0.005 0.000 0.244 234 A C 1.356 178.980 177.584 0.067 0.000 1.031 234 A CA 0.912 52.999 52.037 0.085 0.000 0.767 234 A CB -0.487 18.583 19.000 0.116 0.000 0.942 234 A HN 0.824 nan 8.150 nan 0.000 0.514 235 G N 1.832 110.662 108.800 0.049 0.000 2.155 235 G HA2 0.003 3.960 3.960 -0.005 0.000 0.257 235 G HA3 0.003 3.960 3.960 -0.005 0.000 0.257 235 G C 0.891 175.784 174.900 -0.012 0.000 0.983 235 G CA 0.678 45.794 45.100 0.027 0.000 0.676 235 G HN 2.036 nan 8.290 nan 0.000 0.528 236 G N -0.633 108.152 108.800 -0.024 0.000 2.503 236 G HA2 0.577 4.533 3.960 -0.005 0.000 0.257 236 G HA3 0.577 4.533 3.960 -0.005 0.000 0.257 236 G C -0.102 174.734 174.900 -0.107 0.000 1.214 236 G CA -0.508 44.560 45.100 -0.053 0.000 0.839 236 G HN 0.694 nan 8.290 nan 0.000 0.559 237 I N 1.217 121.712 120.570 -0.126 0.000 2.447 237 I HA 0.470 4.637 4.170 -0.005 0.000 0.287 237 I C 0.630 176.636 176.117 -0.186 0.000 1.023 237 I CA -0.658 60.538 61.300 -0.174 0.000 1.083 237 I CB 2.116 40.019 38.000 -0.162 0.000 1.245 237 I HN 0.605 nan 8.210 nan 0.000 0.434 238 G N 4.813 113.486 108.800 -0.213 0.000 2.511 238 G HA2 0.739 4.696 3.960 -0.005 0.000 0.318 238 G HA3 0.739 4.696 3.960 -0.005 0.000 0.318 238 G C -1.301 173.450 174.900 -0.248 0.000 1.210 238 G CA -0.521 44.439 45.100 -0.233 0.000 0.969 238 G HN 0.308 nan 8.290 nan 0.000 0.484 239 V N 0.682 120.435 119.914 -0.269 0.000 2.577 239 V HA 0.482 4.599 4.120 -0.005 0.000 0.303 239 V C -0.507 175.375 176.094 -0.354 0.000 1.042 239 V CA -0.487 61.648 62.300 -0.276 0.000 0.872 239 V CB 1.482 33.172 31.823 -0.222 0.000 0.998 239 V HN 0.588 nan 8.190 nan 0.000 0.423 240 L N 3.647 124.586 121.223 -0.472 0.000 2.346 240 L HA 0.827 5.164 4.340 -0.005 0.000 0.276 240 L C 0.205 176.733 176.870 -0.570 0.000 1.006 240 L CA 0.175 54.586 54.840 -0.717 0.000 0.817 240 L CB 2.017 43.191 42.059 -1.475 0.000 1.272 240 L HN 0.746 nan 8.230 nan 0.000 0.421 241 S N 0.913 116.394 115.700 -0.365 0.000 3.939 241 S HA 0.668 5.135 4.470 -0.005 0.000 0.302 241 S C -1.857 172.468 174.600 -0.458 0.000 1.108 241 S CA -0.320 57.679 58.200 -0.334 0.000 1.225 241 S CB 0.921 64.024 63.200 -0.161 0.000 1.467 241 S HN 0.356 nan 8.310 nan 0.000 0.735 242 Y N 0.364 120.708 120.300 0.074 0.000 2.534 242 Y HA 0.723 5.270 4.550 -0.006 0.000 0.345 242 Y C 0.084 175.942 175.900 -0.069 0.000 1.031 242 Y CA -0.724 57.404 58.100 0.046 0.000 1.022 242 Y CB 1.671 40.149 38.460 0.029 0.000 1.292 242 Y HN 0.739 nan 8.280 nan 0.000 0.459 243 A N 0.544 123.395 122.820 0.053 0.000 2.354 243 A HA 0.493 4.810 4.320 -0.005 0.000 0.269 243 A C -0.415 177.084 177.584 -0.141 0.000 1.109 243 A CA -0.403 51.514 52.037 -0.200 0.000 0.800 243 A CB -0.657 18.165 19.000 -0.298 0.000 1.045 243 A HN 1.096 nan 8.150 nan 0.000 0.489 244 H N 0.864 119.981 119.070 0.078 0.000 2.713 244 H HA -0.170 4.382 4.556 -0.005 0.000 0.311 244 H C 0.196 175.637 175.328 0.188 0.000 1.175 244 H CA 0.926 57.052 56.048 0.130 0.000 1.143 244 H CB -2.263 27.557 29.762 0.097 0.000 1.434 244 H HN 0.949 nan 8.280 nan 0.000 0.418 245 H N -2.172 116.962 119.070 0.107 0.000 2.776 245 H HA -0.195 4.358 4.556 -0.005 0.000 0.300 245 H C 0.198 175.540 175.328 0.024 0.000 1.161 245 H CA 1.108 57.194 56.048 0.063 0.000 1.147 245 H CB -0.918 28.874 29.762 0.050 0.000 1.366 245 H HN 0.627 nan 8.280 nan 0.000 0.397 246 N N 0.757 119.516 118.700 0.099 0.000 2.531 246 N HA 0.115 4.851 4.740 -0.005 0.000 0.268 246 N C 1.094 176.562 175.510 -0.070 0.000 1.023 246 N CA -0.689 52.383 53.050 0.036 0.000 0.896 246 N CB 0.376 38.929 38.487 0.110 0.000 1.233 246 N HN -0.023 nan 8.380 nan 0.000 0.512 247 I N 1.101 121.491 120.570 -0.300 0.000 2.399 247 I HA -0.197 3.970 4.170 -0.005 0.000 0.254 247 I C 0.607 176.663 176.117 -0.101 0.000 1.146 247 I CA 1.086 62.068 61.300 -0.530 0.000 1.412 247 I CB -0.469 37.262 38.000 -0.450 0.000 1.076 247 I HN 0.516 nan 8.210 nan 0.000 0.432 248 D N 0.966 121.345 120.400 -0.035 0.000 2.363 248 D HA -0.032 4.604 4.640 -0.005 0.000 0.226 248 D C 0.590 176.925 176.300 0.058 0.000 1.020 248 D CA 0.479 54.481 54.000 0.003 0.000 0.892 248 D CB 0.027 40.822 40.800 -0.007 0.000 0.900 248 D HN 0.494 nan 8.370 nan 0.000 0.531 249 E N 1.321 121.603 120.200 0.137 0.000 3.659 249 E HA 0.150 4.496 4.350 -0.005 0.000 0.217 249 E C -2.444 174.283 176.600 0.211 0.000 1.141 249 E CA -1.583 54.910 56.400 0.155 0.000 1.340 249 E CB 1.216 31.016 29.700 0.167 0.000 1.295 249 E HN 0.120 nan 8.360 nan 0.000 0.434 250 P HA 0.087 nan 4.420 nan 0.000 0.268 250 P C -0.706 176.697 177.300 0.172 0.000 1.204 250 P CA 0.143 63.276 63.100 0.054 0.000 0.768 250 P CB 1.386 32.833 31.700 -0.421 0.000 0.842 251 A N 3.456 126.411 122.820 0.225 0.000 2.556 251 A HA 0.600 4.916 4.320 -0.005 0.000 0.294 251 A C -1.269 176.313 177.584 -0.002 0.000 1.091 251 A CA -0.865 51.252 52.037 0.133 0.000 0.704 251 A CB 1.192 20.195 19.000 0.005 0.000 1.300 251 A HN 0.528 nan 8.150 nan 0.000 0.406 252 L N 0.574 121.631 121.223 -0.277 0.000 2.276 252 L HA 0.625 4.962 4.340 -0.005 0.000 0.286 252 L C 0.164 176.823 176.870 -0.351 0.000 1.061 252 L CA -0.103 54.457 54.840 -0.465 0.000 0.807 252 L CB 1.075 42.565 42.059 -0.947 0.000 1.177 252 L HN 0.728 nan 8.230 nan 0.000 0.429 253 E N 3.953 123.970 120.200 -0.306 0.000 2.129 253 E HA 0.140 4.487 4.350 -0.005 0.000 0.283 253 E C 0.430 176.883 176.600 -0.244 0.000 1.080 253 E CA 0.277 56.533 56.400 -0.240 0.000 0.867 253 E CB 0.607 30.178 29.700 -0.214 0.000 1.056 253 E HN 0.757 nan 8.360 nan 0.000 0.404 254 L N 3.375 124.474 121.223 -0.206 0.000 2.201 254 L HA -0.062 4.275 4.340 -0.005 0.000 0.212 254 L C 1.753 178.529 176.870 -0.158 0.000 1.105 254 L CA 1.138 55.866 54.840 -0.187 0.000 0.775 254 L CB -0.232 41.739 42.059 -0.147 0.000 0.913 254 L HN 0.639 nan 8.230 nan 0.000 0.440 255 A N -0.177 122.565 122.820 -0.130 0.000 2.238 255 A HA 0.327 4.644 4.320 -0.005 0.000 0.208 255 A C 1.621 179.127 177.584 -0.130 0.000 1.177 255 A CA 0.645 52.627 52.037 -0.092 0.000 0.804 255 A CB -0.699 18.293 19.000 -0.014 0.000 0.823 255 A HN 0.470 nan 8.150 nan 0.000 0.482 256 G N 0.739 109.432 108.800 -0.179 0.000 2.634 256 G HA2 -0.334 3.623 3.960 -0.005 0.000 0.309 256 G HA3 -0.334 3.623 3.960 -0.005 0.000 0.309 256 G C -0.839 173.932 174.900 -0.217 0.000 1.265 256 G CA 0.505 45.482 45.100 -0.205 0.000 0.998 256 G HN 0.409 nan 8.290 nan 0.000 0.551 257 P HA 0.208 nan 4.420 nan 0.000 0.249 257 P C 0.544 177.488 177.300 -0.593 0.000 1.229 257 P CA 0.128 63.031 63.100 -0.329 0.000 0.788 257 P CB 0.053 31.584 31.700 -0.283 0.000 1.072 258 F N 3.132 122.652 119.950 -0.717 0.000 2.538 258 F HA 0.217 4.741 4.527 -0.006 0.000 0.371 258 F C 0.215 175.786 175.800 -0.382 0.000 1.087 258 F CA -0.030 57.492 58.000 -0.797 0.000 1.250 258 F CB 0.476 39.183 39.000 -0.488 0.000 1.110 258 F HN -0.225 nan 8.300 nan 0.000 0.570 259 V N 2.423 121.779 119.914 -0.930 0.000 2.925 259 V HA 0.608 4.724 4.120 -0.005 0.000 0.311 259 V C -0.429 175.187 176.094 -0.795 0.000 1.104 259 V CA -0.867 61.089 62.300 -0.574 0.000 0.954 259 V CB 1.024 32.714 31.823 -0.221 0.000 1.022 259 V HN 0.864 nan 8.190 nan 0.000 0.427 260 S N 2.493 117.930 115.700 -0.438 0.000 2.560 260 S HA 0.456 4.923 4.470 -0.005 0.000 0.284 260 S C -2.254 172.250 174.600 -0.160 0.000 1.327 260 S CA -0.607 57.444 58.200 -0.249 0.000 1.055 260 S CB -0.168 63.000 63.200 -0.054 0.000 0.868 260 S HN 0.847 nan 8.310 nan 0.000 0.506 261 P HA 0.277 nan 4.420 nan 0.000 0.268 261 P C -2.000 175.277 177.300 -0.038 0.000 1.205 261 P CA -1.018 62.047 63.100 -0.058 0.000 0.771 261 P CB -0.480 31.205 31.700 -0.025 0.000 0.858 262 P HA 0.107 nan 4.420 nan 0.000 0.272 262 P C -0.499 176.793 177.300 -0.012 0.000 1.240 262 P CA -0.377 62.711 63.100 -0.021 0.000 0.791 262 P CB 0.903 32.591 31.700 -0.019 0.000 0.978 263 E N 0.000 120.196 120.200 -0.007 0.000 2.725 263 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 263 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 263 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 263 E HN 0.000 nan 8.360 nan 0.000 0.440