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 1ns3_1_A DATA FIRST_RESID 3 DATA SEQUENCE ITAYSQQTRG LLGCIITSLT GRDKNQVEGE VQVVSTATQS FLATCVNGVC DATA SEQUENCE WTVYHGAGSK TLAGPKGPIT QMYTNVDQDL VGWQAPPGAR SLTPCTCGSS DATA SEQUENCE DLYLVTRHAD VIPVRRRGDS RGSLLSPRPV SYLKGSSGGP LLCPSGHAVG DATA SEQUENCE IFRAAVCTRG VAKAVDFVPV ESMETTMR 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 175.985 176.117 -0.221 0.000 1.063 3 I CA 0.000 61.160 61.300 -0.233 0.000 1.566 3 I CB 0.000 37.858 38.000 -0.236 0.000 1.214 4 T N 0.418 114.906 114.554 -0.110 0.000 2.883 4 T HA 0.971 5.321 4.350 -0.000 0.000 0.301 4 T C -0.669 174.026 174.700 -0.008 0.000 1.158 4 T CA -0.300 61.766 62.100 -0.057 0.000 1.007 4 T CB 1.864 70.725 68.868 -0.011 0.000 1.186 4 T HN 1.833 nan 8.240 nan 0.000 0.499 5 A N 1.138 123.975 122.820 0.028 0.000 2.612 5 A HA 0.868 5.188 4.320 -0.000 0.000 0.293 5 A C -1.942 175.720 177.584 0.131 0.000 1.075 5 A CA -1.203 50.855 52.037 0.035 0.000 0.680 5 A CB 1.259 20.233 19.000 -0.043 0.000 1.279 5 A HN 1.611 nan 8.150 nan 0.000 0.411 6 Y N -0.789 119.506 120.300 -0.009 0.000 2.524 6 Y HA 0.788 5.338 4.550 -0.000 0.000 0.347 6 Y C -0.075 175.827 175.900 0.003 0.000 1.005 6 Y CA -0.968 57.132 58.100 0.000 0.000 1.025 6 Y CB 0.987 39.447 38.460 0.000 0.000 1.275 6 Y HN 0.553 nan 8.280 nan 0.000 0.460 7 S N 2.155 117.936 115.700 0.135 0.000 2.617 7 S HA 0.416 4.886 4.470 -0.000 0.000 0.269 7 S C -0.789 173.872 174.600 0.102 0.000 1.292 7 S CA -0.806 57.429 58.200 0.058 0.000 1.010 7 S CB 1.130 64.379 63.200 0.082 0.000 0.944 7 S HN 0.707 nan 8.310 nan 0.000 0.536 8 Q N 1.080 120.901 119.800 0.035 0.000 2.567 8 Q HA 0.151 4.490 4.340 -0.000 0.000 0.233 8 Q C -1.355 174.653 176.000 0.015 0.000 0.833 8 Q CA -0.130 55.704 55.803 0.052 0.000 0.844 8 Q CB 1.099 29.861 28.738 0.040 0.000 1.423 8 Q HN 0.765 nan 8.270 nan 0.000 0.442 9 Q N 1.191 121.004 119.800 0.021 0.000 2.337 9 Q HA 0.119 4.459 4.340 -0.000 0.000 0.270 9 Q C 0.404 176.402 176.000 -0.004 0.000 1.002 9 Q CA 1.165 56.970 55.803 0.003 0.000 0.888 9 Q CB 0.821 29.565 28.738 0.010 0.000 1.222 9 Q HN 0.761 nan 8.270 nan 0.000 0.400 10 T N 0.690 115.233 114.554 -0.019 0.000 3.004 10 T HA 0.374 4.724 4.350 -0.000 0.000 0.266 10 T C 0.323 175.008 174.700 -0.026 0.000 0.986 10 T CA -0.343 61.744 62.100 -0.021 0.000 0.902 10 T CB 0.527 69.377 68.868 -0.030 0.000 1.118 10 T HN 0.534 nan 8.240 nan 0.000 0.522 11 R N -0.683 119.800 120.500 -0.029 0.000 2.734 11 R HA 0.662 5.001 4.340 -0.000 0.000 0.271 11 R C -0.523 175.761 176.300 -0.026 0.000 1.021 11 R CA -0.836 55.245 56.100 -0.030 0.000 0.893 11 R CB 1.889 32.164 30.300 -0.042 0.000 1.244 11 R HN 0.251 nan 8.270 nan 0.000 0.464 12 G N 0.119 108.906 108.800 -0.023 0.000 2.887 12 G HA2 0.353 4.312 3.960 -0.000 0.000 0.277 12 G HA3 0.353 4.312 3.960 -0.000 0.000 0.277 12 G C 0.158 175.045 174.900 -0.022 0.000 1.346 12 G CA -0.603 44.486 45.100 -0.018 0.000 1.058 12 G HN 0.388 nan 8.290 nan 0.000 0.535 13 L N -0.137 121.076 121.223 -0.017 0.000 2.042 13 L HA 0.013 4.353 4.340 -0.000 0.000 0.210 13 L C 2.410 179.268 176.870 -0.019 0.000 1.076 13 L CA 1.447 56.276 54.840 -0.018 0.000 0.749 13 L CB -0.413 41.639 42.059 -0.012 0.000 0.893 13 L HN 0.456 nan 8.230 nan 0.000 0.432 14 L N -0.966 120.247 121.223 -0.016 0.000 2.191 14 L HA -0.095 4.245 4.340 -0.000 0.000 0.212 14 L C 2.047 178.905 176.870 -0.021 0.000 1.103 14 L CA 1.796 56.626 54.840 -0.016 0.000 0.769 14 L CB -1.171 40.880 42.059 -0.013 0.000 0.908 14 L HN 0.496 nan 8.230 nan 0.000 0.438 15 G N -1.308 107.477 108.800 -0.025 0.000 2.510 15 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.212 15 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.212 15 G C 1.790 176.667 174.900 -0.038 0.000 1.151 15 G CA 0.529 45.611 45.100 -0.030 0.000 0.817 15 G HN 0.530 nan 8.290 nan 0.000 0.534 16 C N 0.849 120.125 119.300 -0.041 0.000 2.413 16 C HA -0.019 4.441 4.460 -0.000 0.000 0.277 16 C C 2.763 177.727 174.990 -0.043 0.000 1.228 16 C CA 1.042 60.030 59.018 -0.051 0.000 1.731 16 C CB -1.134 26.575 27.740 -0.053 0.000 2.042 16 C HN 0.439 nan 8.230 nan 0.000 0.468 17 I N 1.160 121.710 120.570 -0.033 0.000 2.069 17 I HA -0.225 3.945 4.170 -0.000 0.000 0.237 17 I C 2.633 178.734 176.117 -0.027 0.000 1.053 17 I CA 1.950 63.234 61.300 -0.026 0.000 1.311 17 I CB -0.671 37.318 38.000 -0.019 0.000 1.030 17 I HN 0.298 nan 8.210 nan 0.000 0.398 18 I N 0.726 121.281 120.570 -0.027 0.000 2.208 18 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 18 I C 2.532 178.629 176.117 -0.033 0.000 1.097 18 I CA 1.967 63.251 61.300 -0.026 0.000 1.363 18 I CB -1.699 36.287 38.000 -0.024 0.000 1.051 18 I HN 0.305 nan 8.210 nan 0.000 0.413 19 T N -0.354 114.176 114.554 -0.040 0.000 3.035 19 T HA -0.077 4.273 4.350 -0.000 0.000 0.268 19 T C 2.044 176.710 174.700 -0.056 0.000 1.109 19 T CA 1.228 63.298 62.100 -0.051 0.000 1.119 19 T CB -0.048 68.784 68.868 -0.060 0.000 0.900 19 T HN 0.262 nan 8.240 nan 0.000 0.503 20 S N 0.457 116.128 115.700 -0.049 0.000 2.425 20 S HA 0.164 4.633 4.470 -0.000 0.000 0.225 20 S C 1.782 176.361 174.600 -0.036 0.000 1.024 20 S CA 0.371 58.543 58.200 -0.047 0.000 0.951 20 S CB -0.178 63.000 63.200 -0.038 0.000 0.796 20 S HN 0.439 nan 8.310 nan 0.000 0.498 21 L N 0.930 122.135 121.223 -0.029 0.000 2.249 21 L HA 0.096 4.436 4.340 -0.000 0.000 0.207 21 L C 2.671 179.527 176.870 -0.024 0.000 1.090 21 L CA 1.378 56.205 54.840 -0.023 0.000 0.802 21 L CB -0.617 41.431 42.059 -0.018 0.000 0.947 21 L HN 0.432 nan 8.230 nan 0.000 0.453 22 T N -3.874 110.663 114.554 -0.029 0.000 3.065 22 T HA 0.162 4.512 4.350 -0.000 0.000 0.252 22 T C 1.657 176.336 174.700 -0.036 0.000 1.099 22 T CA 0.619 62.702 62.100 -0.029 0.000 1.063 22 T CB 0.463 69.314 68.868 -0.028 0.000 0.948 22 T HN 0.424 nan 8.240 nan 0.000 0.506 23 G N 2.709 111.482 108.800 -0.045 0.000 2.257 23 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.267 23 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.267 23 G C 0.274 175.134 174.900 -0.066 0.000 0.984 23 G CA 0.421 45.486 45.100 -0.058 0.000 0.626 23 G HN 0.992 nan 8.290 nan 0.000 0.540 24 R N 0.281 120.748 120.500 -0.055 0.000 2.229 24 R HA 0.610 4.950 4.340 -0.000 0.000 0.332 24 R C -1.405 174.860 176.300 -0.058 0.000 0.989 24 R CA -0.908 55.159 56.100 -0.056 0.000 0.842 24 R CB 1.452 31.727 30.300 -0.043 0.000 1.119 24 R HN 0.023 nan 8.270 nan 0.000 0.456 25 D N 3.106 123.464 120.400 -0.069 0.000 2.380 25 D HA 0.064 4.704 4.640 -0.000 0.000 0.230 25 D C -0.413 175.854 176.300 -0.055 0.000 1.154 25 D CA -0.367 53.592 54.000 -0.069 0.000 0.859 25 D CB 1.374 42.120 40.800 -0.089 0.000 1.045 25 D HN 0.479 nan 8.370 nan 0.000 0.495 26 K N 2.571 122.944 120.400 -0.045 0.000 2.862 26 K HA 0.208 4.528 4.320 -0.000 0.000 0.229 26 K C -0.381 176.199 176.600 -0.033 0.000 1.107 26 K CA -0.194 56.071 56.287 -0.036 0.000 1.222 26 K CB -0.244 32.238 32.500 -0.030 0.000 1.067 26 K HN 0.331 nan 8.250 nan 0.000 0.464 27 N N 0.146 118.823 118.700 -0.038 0.000 2.319 27 N HA 0.138 4.878 4.740 -0.000 0.000 0.305 27 N C -1.180 174.310 175.510 -0.033 0.000 1.103 27 N CA -0.882 52.148 53.050 -0.034 0.000 0.815 27 N CB 1.399 39.863 38.487 -0.038 0.000 1.288 27 N HN -0.027 nan 8.380 nan 0.000 0.493 28 Q N 1.442 121.227 119.800 -0.025 0.000 2.297 28 Q HA 0.191 4.531 4.340 -0.000 0.000 0.267 28 Q C -0.907 175.077 176.000 -0.026 0.000 1.006 28 Q CA -0.008 55.782 55.803 -0.022 0.000 0.896 28 Q CB 0.752 29.481 28.738 -0.015 0.000 1.186 28 Q HN 0.284 nan 8.270 nan 0.000 0.392 29 V N 4.365 124.263 119.914 -0.026 0.000 2.686 29 V HA 0.403 4.522 4.120 -0.000 0.000 0.295 29 V C 0.093 176.174 176.094 -0.022 0.000 1.057 29 V CA -0.184 62.099 62.300 -0.029 0.000 1.012 29 V CB 1.384 33.190 31.823 -0.029 0.000 1.006 29 V HN 0.839 nan 8.190 nan 0.000 0.477 30 E N 1.184 121.368 120.200 -0.026 0.000 2.445 30 E HA 0.629 4.979 4.350 -0.000 0.000 0.279 30 E C -0.038 176.539 176.600 -0.039 0.000 1.018 30 E CA -0.264 56.120 56.400 -0.026 0.000 0.816 30 E CB 2.300 31.985 29.700 -0.024 0.000 1.356 30 E HN 1.082 nan 8.360 nan 0.000 0.462 31 G N 0.748 109.521 108.800 -0.044 0.000 2.741 31 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.222 31 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.222 31 G C -0.031 174.852 174.900 -0.029 0.000 1.364 31 G CA 0.458 45.520 45.100 -0.062 0.000 0.866 31 G HN 0.590 nan 8.290 nan 0.000 0.555 32 E N -1.766 118.420 120.200 -0.024 0.000 2.367 32 E HA 0.358 4.708 4.350 -0.000 0.000 0.204 32 E C 0.955 177.570 176.600 0.025 0.000 0.840 32 E CA 0.547 56.953 56.400 0.010 0.000 1.051 32 E CB 1.204 30.917 29.700 0.020 0.000 1.051 32 E HN 1.250 nan 8.360 nan 0.000 0.509 33 V N 1.700 121.618 119.914 0.006 0.000 2.384 33 V HA 0.391 4.511 4.120 -0.000 0.000 0.287 33 V C -1.142 174.948 176.094 -0.007 0.000 1.020 33 V CA -0.666 61.647 62.300 0.022 0.000 0.850 33 V CB 1.337 33.173 31.823 0.023 0.000 0.987 33 V HN -0.027 nan 8.190 nan 0.000 0.436 34 Q N 4.064 123.868 119.800 0.006 0.000 2.215 34 Q HA 0.564 4.904 4.340 -0.000 0.000 0.256 34 Q C -0.502 175.476 176.000 -0.037 0.000 0.972 34 Q CA -0.567 55.221 55.803 -0.026 0.000 0.889 34 Q CB 2.536 31.257 28.738 -0.028 0.000 1.281 34 Q HN 0.890 nan 8.270 nan 0.000 0.456 35 V N 1.450 121.317 119.914 -0.077 0.000 2.357 35 V HA 0.567 4.687 4.120 -0.000 0.000 0.284 35 V C -0.346 175.644 176.094 -0.174 0.000 1.018 35 V CA -0.539 61.691 62.300 -0.118 0.000 0.841 35 V CB 0.995 32.748 31.823 -0.116 0.000 0.991 35 V HN 0.599 nan 8.190 nan 0.000 0.437 36 V N 3.877 123.622 119.914 -0.282 0.000 3.096 36 V HA 0.980 5.100 4.120 -0.000 0.000 0.319 36 V C -0.153 175.614 176.094 -0.545 0.000 1.103 36 V CA -0.080 62.003 62.300 -0.361 0.000 1.016 36 V CB 1.800 33.443 31.823 -0.300 0.000 1.090 36 V HN 1.142 nan 8.190 nan 0.000 0.449 37 S N -0.017 115.440 115.700 -0.406 0.000 2.579 37 S HA 0.849 5.319 4.470 -0.000 0.000 0.272 37 S C -0.411 174.083 174.600 -0.177 0.000 1.141 37 S CA 0.165 58.164 58.200 -0.336 0.000 0.843 37 S CB 1.970 65.051 63.200 -0.199 0.000 1.122 37 S HN 1.779 nan 8.310 nan 0.000 0.468 38 T N -0.490 114.019 114.554 -0.074 0.000 2.693 38 T HA 0.770 5.120 4.350 -0.000 0.000 0.278 38 T C 1.170 175.873 174.700 0.005 0.000 0.994 38 T CA -0.021 62.086 62.100 0.011 0.000 1.033 38 T CB 0.721 69.655 68.868 0.111 0.000 1.342 38 T HN 0.909 nan 8.240 nan 0.000 0.538 39 A N 0.261 123.093 122.820 0.019 0.000 2.066 39 A HA 0.194 4.514 4.320 -0.000 0.000 0.218 39 A C 2.010 179.608 177.584 0.023 0.000 1.157 39 A CA 1.674 53.719 52.037 0.013 0.000 0.670 39 A CB -1.064 17.944 19.000 0.013 0.000 0.804 39 A HN 1.235 nan 8.150 nan 0.000 0.453 40 T N -3.938 110.642 114.554 0.043 0.000 3.200 40 T HA 0.469 4.819 4.350 -0.000 0.000 0.284 40 T C -0.118 174.628 174.700 0.077 0.000 1.009 40 T CA -0.104 62.026 62.100 0.050 0.000 0.907 40 T CB -0.041 68.854 68.868 0.045 0.000 1.120 40 T HN 0.425 nan 8.240 nan 0.000 0.534 41 Q N -0.041 119.814 119.800 0.092 0.000 2.647 41 Q HA 0.546 4.886 4.340 -0.000 0.000 0.283 41 Q C -2.168 173.870 176.000 0.064 0.000 0.943 41 Q CA -0.556 55.337 55.803 0.150 0.000 0.813 41 Q CB 1.985 30.894 28.738 0.284 0.000 1.477 41 Q HN 0.192 nan 8.270 nan 0.000 0.393 42 S N 1.638 117.363 115.700 0.042 0.000 2.548 42 S HA 0.900 5.369 4.470 -0.000 0.000 0.276 42 S C -1.582 172.959 174.600 -0.099 0.000 1.129 42 S CA -0.357 57.700 58.200 -0.238 0.000 0.931 42 S CB 0.619 63.726 63.200 -0.155 0.000 1.068 42 S HN 0.488 nan 8.310 nan 0.000 0.480 43 F N 1.831 121.773 119.950 -0.013 0.000 3.262 43 F HA 0.736 5.263 4.527 -0.000 0.000 0.327 43 F C -1.510 174.286 175.800 -0.007 0.000 1.206 43 F CA -1.320 56.672 58.000 -0.012 0.000 0.930 43 F CB 0.487 39.473 39.000 -0.022 0.000 1.513 43 F HN 0.411 nan 8.300 nan 0.000 0.519 44 L N 0.818 122.191 121.223 0.250 0.000 2.286 44 L HA 0.972 5.312 4.340 -0.000 0.000 0.265 44 L C -0.741 176.281 176.870 0.253 0.000 1.012 44 L CA -1.288 53.639 54.840 0.145 0.000 0.818 44 L CB 1.910 44.034 42.059 0.109 0.000 1.337 44 L HN 0.954 nan 8.230 nan 0.000 0.438 45 A N 0.232 123.161 122.820 0.183 0.000 2.517 45 A HA 0.693 5.013 4.320 -0.000 0.000 0.297 45 A C -0.776 176.914 177.584 0.176 0.000 1.050 45 A CA -0.372 51.806 52.037 0.235 0.000 0.694 45 A CB 1.934 21.106 19.000 0.287 0.000 1.277 45 A HN 0.638 nan 8.150 nan 0.000 0.400 46 T N -1.150 113.528 114.554 0.207 0.000 2.893 46 T HA 0.558 4.908 4.350 -0.000 0.000 0.291 46 T C -0.656 174.174 174.700 0.216 0.000 1.028 46 T CA -0.549 61.655 62.100 0.174 0.000 0.995 46 T CB 1.048 70.007 68.868 0.151 0.000 1.051 46 T HN 0.908 nan 8.240 nan 0.000 0.470 47 C N 4.176 123.573 119.300 0.161 0.000 2.225 47 C HA 0.676 5.136 4.460 -0.000 0.000 0.328 47 C C 0.040 175.142 174.990 0.186 0.000 1.187 47 C CA -0.676 58.439 59.018 0.161 0.000 1.665 47 C CB -1.137 26.660 27.740 0.095 0.000 2.253 47 C HN 0.743 nan 8.230 nan 0.000 0.497 48 V N 4.979 125.075 119.914 0.303 0.000 2.495 48 V HA 0.466 4.585 4.120 -0.000 0.000 0.298 48 V C 0.112 176.376 176.094 0.283 0.000 1.031 48 V CA -0.514 61.941 62.300 0.259 0.000 0.871 48 V CB 1.430 33.397 31.823 0.240 0.000 0.988 48 V HN 0.906 nan 8.190 nan 0.000 0.432 49 N N 3.535 122.334 118.700 0.166 0.000 2.735 49 N HA -0.206 4.534 4.740 -0.000 0.000 0.248 49 N C 1.132 176.720 175.510 0.131 0.000 1.083 49 N CA 1.390 54.526 53.050 0.143 0.000 0.703 49 N CB -1.121 37.469 38.487 0.171 0.000 1.005 49 N HN 1.632 nan 8.380 nan 0.000 0.550 50 G N -2.028 106.832 108.800 0.100 0.000 2.155 50 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.257 50 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.257 50 G C -0.039 174.887 174.900 0.044 0.000 0.983 50 G CA 0.616 45.756 45.100 0.067 0.000 0.676 50 G HN 1.168 nan 8.290 nan 0.000 0.528 51 V N -0.072 119.854 119.914 0.022 0.000 2.577 51 V HA 0.590 4.710 4.120 -0.000 0.000 0.303 51 V C 0.460 176.392 176.094 -0.269 0.000 1.042 51 V CA -0.674 61.535 62.300 -0.152 0.000 0.872 51 V CB 1.534 33.178 31.823 -0.299 0.000 0.998 51 V HN 0.533 nan 8.190 nan 0.000 0.423 52 C N 8.244 127.468 119.300 -0.127 0.000 2.573 52 C HA 0.309 4.769 4.460 -0.000 0.000 0.369 52 C C -0.001 174.959 174.990 -0.049 0.000 1.205 52 C CA -0.542 58.498 59.018 0.036 0.000 1.535 52 C CB -1.844 26.037 27.740 0.235 0.000 2.159 52 C HN 0.821 nan 8.230 nan 0.000 0.558 53 W N 2.967 124.339 121.300 0.121 0.000 2.303 53 W HA 0.564 5.224 4.660 -0.000 0.000 0.334 53 W C 0.780 177.347 176.519 0.080 0.000 1.197 53 W CA -0.002 57.364 57.345 0.036 0.000 1.262 53 W CB 0.855 30.313 29.460 -0.004 0.000 1.153 53 W HN 0.502 nan 8.180 nan 0.000 0.596 54 T N -0.098 114.608 114.554 0.252 0.000 2.645 54 T HA 0.537 4.887 4.350 -0.000 0.000 0.300 54 T C -1.224 173.497 174.700 0.036 0.000 1.210 54 T CA -0.668 61.543 62.100 0.185 0.000 1.034 54 T CB 0.426 69.478 68.868 0.306 0.000 1.537 54 T HN 0.424 nan 8.240 nan 0.000 0.492 55 V N 1.258 121.083 119.914 -0.149 0.000 2.612 55 V HA 0.573 4.693 4.120 -0.000 0.000 0.301 55 V C 0.886 176.761 176.094 -0.365 0.000 1.046 55 V CA -0.538 61.590 62.300 -0.288 0.000 0.946 55 V CB 1.055 32.539 31.823 -0.565 0.000 1.003 55 V HN 0.937 nan 8.190 nan 0.000 0.459 56 Y N 3.352 123.486 120.300 -0.276 0.000 2.242 56 Y HA -0.155 4.395 4.550 -0.000 0.000 0.291 56 Y C 2.482 178.254 175.900 -0.213 0.000 1.137 56 Y CA 2.333 60.317 58.100 -0.192 0.000 1.181 56 Y CB -0.268 38.142 38.460 -0.083 0.000 0.989 56 Y HN 0.915 nan 8.280 nan 0.000 0.527 57 H N -2.269 116.654 119.070 -0.245 0.000 2.567 57 H HA 0.138 4.694 4.556 -0.000 0.000 0.276 57 H C 1.639 176.719 175.328 -0.413 0.000 1.016 57 H CA 0.895 56.771 56.048 -0.286 0.000 1.186 57 H CB -0.273 29.403 29.762 -0.144 0.000 1.351 57 H HN 0.465 nan 8.280 nan 0.000 0.605 58 G N 0.587 108.873 108.800 -0.856 0.000 2.764 58 G HA2 0.181 4.141 3.960 -0.000 0.000 0.218 58 G HA3 0.181 4.141 3.960 -0.000 0.000 0.218 58 G C 1.828 176.315 174.900 -0.689 0.000 1.304 58 G CA 0.467 44.859 45.100 -1.179 0.000 0.847 58 G HN 0.453 nan 8.290 nan 0.000 0.610 59 A N -0.052 122.443 122.820 -0.542 0.000 1.902 59 A HA 0.384 4.704 4.320 -0.000 0.000 0.217 59 A C 2.240 179.754 177.584 -0.116 0.000 1.181 59 A CA 2.060 54.104 52.037 0.012 0.000 0.623 59 A CB -1.087 18.079 19.000 0.277 0.000 0.818 59 A HN 1.927 nan 8.150 nan 0.000 0.443 60 G N -1.111 107.407 108.800 -0.470 0.000 2.557 60 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.292 60 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.292 60 G C 0.955 175.741 174.900 -0.190 0.000 1.162 60 G CA 1.521 46.197 45.100 -0.707 0.000 0.964 60 G HN 1.850 nan 8.290 nan 0.000 0.541 61 S N 0.234 115.948 115.700 0.024 0.000 2.846 61 S HA 0.490 4.960 4.470 -0.000 0.000 0.249 61 S C 0.469 175.171 174.600 0.169 0.000 1.028 61 S CA 0.576 58.861 58.200 0.143 0.000 1.043 61 S CB 0.460 63.757 63.200 0.162 0.000 0.990 61 S HN 0.821 nan 8.310 nan 0.000 0.564 62 K N 2.462 122.977 120.400 0.190 0.000 2.180 62 K HA 0.358 4.678 4.320 -0.000 0.000 0.251 62 K C 0.583 177.375 176.600 0.320 0.000 1.014 62 K CA 0.034 56.439 56.287 0.198 0.000 0.913 62 K CB 0.239 32.829 32.500 0.149 0.000 1.008 62 K HN 0.418 nan 8.250 nan 0.000 0.490 63 T N -1.044 113.606 114.554 0.161 0.000 2.816 63 T HA 0.356 4.706 4.350 -0.000 0.000 0.282 63 T C -0.365 174.191 174.700 -0.240 0.000 0.993 63 T CA -0.987 61.160 62.100 0.079 0.000 0.994 63 T CB 0.653 69.522 68.868 0.002 0.000 1.025 63 T HN 0.304 nan 8.240 nan 0.000 0.529 64 L N 1.569 122.420 121.223 -0.620 0.000 2.305 64 L HA 0.694 5.034 4.340 -0.000 0.000 0.284 64 L C 0.244 176.861 176.870 -0.420 0.000 1.013 64 L CA -0.787 53.565 54.840 -0.814 0.000 0.819 64 L CB 0.417 41.627 42.059 -1.415 0.000 1.227 64 L HN 1.007 nan 8.230 nan 0.000 0.417 65 A N 3.669 126.315 122.820 -0.290 0.000 2.546 65 A HA 0.536 4.856 4.320 -0.000 0.000 0.243 65 A C 0.509 177.984 177.584 -0.181 0.000 1.063 65 A CA 0.713 52.638 52.037 -0.186 0.000 0.757 65 A CB -0.596 18.318 19.000 -0.144 0.000 0.991 65 A HN 1.043 nan 8.150 nan 0.000 0.503 66 G N 1.146 109.867 108.800 -0.133 0.000 2.733 66 G HA2 0.637 4.597 3.960 -0.000 0.000 0.288 66 G HA3 0.637 4.597 3.960 -0.000 0.000 0.288 66 G C -2.055 172.800 174.900 -0.076 0.000 1.373 66 G CA -0.752 44.282 45.100 -0.111 0.000 0.895 66 G HN 0.336 nan 8.290 nan 0.000 0.479 67 P HA -0.085 nan 4.420 nan 0.000 0.218 67 P C 0.918 178.195 177.300 -0.038 0.000 1.148 67 P CA 1.249 64.322 63.100 -0.045 0.000 0.822 67 P CB 0.347 32.024 31.700 -0.037 0.000 0.784 68 K N -1.200 119.178 120.400 -0.037 0.000 2.355 68 K HA 0.393 4.713 4.320 -0.000 0.000 0.198 68 K C 1.272 177.853 176.600 -0.032 0.000 1.039 68 K CA 0.519 56.788 56.287 -0.030 0.000 1.075 68 K CB 1.332 33.818 32.500 -0.025 0.000 0.870 68 K HN 0.217 nan 8.250 nan 0.000 0.540 69 G N 2.266 111.042 108.800 -0.042 0.000 2.356 69 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.288 69 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.288 69 G C -3.258 171.607 174.900 -0.057 0.000 1.302 69 G CA -1.046 44.029 45.100 -0.042 0.000 0.887 69 G HN -0.235 nan 8.290 nan 0.000 0.521 70 P HA 0.426 nan 4.420 nan 0.000 0.271 70 P C -0.294 176.966 177.300 -0.066 0.000 1.216 70 P CA 0.039 63.092 63.100 -0.078 0.000 0.776 70 P CB 1.046 32.712 31.700 -0.056 0.000 0.881 71 I N 1.851 122.357 120.570 -0.106 0.000 2.385 71 I HA 0.190 4.360 4.170 -0.000 0.000 0.294 71 I C 1.049 177.203 176.117 0.061 0.000 0.988 71 I CA -0.227 61.046 61.300 -0.046 0.000 1.265 71 I CB 1.133 39.076 38.000 -0.096 0.000 1.388 71 I HN 0.210 nan 8.210 nan 0.000 0.480 72 T N 5.442 120.074 114.554 0.129 0.000 2.909 72 T HA 0.174 4.524 4.350 -0.000 0.000 0.286 72 T C -0.080 174.787 174.700 0.278 0.000 1.002 72 T CA -0.551 61.662 62.100 0.189 0.000 1.074 72 T CB 0.829 69.746 68.868 0.082 0.000 0.984 72 T HN 0.480 nan 8.240 nan 0.000 0.495 73 Q N 2.241 122.178 119.800 0.228 0.000 2.283 73 Q HA 0.027 4.367 4.340 -0.000 0.000 0.301 73 Q C 1.082 176.993 176.000 -0.149 0.000 1.063 73 Q CA 0.131 55.885 55.803 -0.083 0.000 0.952 73 Q CB 0.481 29.111 28.738 -0.179 0.000 1.166 73 Q HN 0.648 nan 8.270 nan 0.000 0.381 74 M N 3.011 122.444 119.600 -0.278 0.000 2.334 74 M HA -0.023 4.457 4.480 -0.000 0.000 0.266 74 M C -0.681 175.191 176.300 -0.714 0.000 1.082 74 M CA 1.324 56.322 55.300 -0.503 0.000 1.141 74 M CB 0.556 32.797 32.600 -0.598 0.000 1.380 74 M HN 0.558 nan 8.290 nan 0.000 0.440 75 Y N -1.582 118.590 120.300 -0.213 0.000 2.638 75 Y HA 0.492 5.042 4.550 -0.000 0.000 0.339 75 Y C -0.513 175.322 175.900 -0.108 0.000 1.084 75 Y CA -1.194 56.842 58.100 -0.107 0.000 1.068 75 Y CB 1.970 40.419 38.460 -0.018 0.000 1.294 75 Y HN -0.198 nan 8.280 nan 0.000 0.480 76 T N 0.177 114.813 114.554 0.136 0.000 3.670 76 T HA 0.076 4.426 4.350 -0.000 0.000 0.238 76 T C -0.920 173.768 174.700 -0.020 0.000 0.793 76 T CA -0.730 61.395 62.100 0.042 0.000 1.523 76 T CB -0.505 68.366 68.868 0.005 0.000 0.854 76 T HN 0.650 nan 8.240 nan 0.000 0.591 77 N N 1.742 120.444 118.700 0.002 0.000 3.178 77 N HA 0.238 4.978 4.740 -0.000 0.000 0.300 77 N C 1.699 177.113 175.510 -0.159 0.000 1.242 77 N CA -0.237 52.778 53.050 -0.059 0.000 1.192 77 N CB 0.149 38.620 38.487 -0.027 0.000 1.463 77 N HN 0.225 nan 8.380 nan 0.000 0.539 78 V N 1.043 120.756 119.914 -0.335 0.000 2.313 78 V HA -0.362 3.758 4.120 -0.000 0.000 0.253 78 V C 2.059 177.996 176.094 -0.262 0.000 1.070 78 V CA 2.181 64.141 62.300 -0.568 0.000 1.057 78 V CB -0.478 30.945 31.823 -0.668 0.000 0.653 78 V HN 0.763 nan 8.190 nan 0.000 0.450 79 D N -0.489 119.814 120.400 -0.163 0.000 2.269 79 D HA -0.231 4.409 4.640 -0.000 0.000 0.208 79 D C 1.986 178.245 176.300 -0.068 0.000 0.963 79 D CA 1.098 55.041 54.000 -0.095 0.000 0.864 79 D CB -0.098 40.656 40.800 -0.077 0.000 0.936 79 D HN 0.584 nan 8.370 nan 0.000 0.505 80 Q N 0.176 119.934 119.800 -0.070 0.000 2.356 80 Q HA -0.040 4.300 4.340 -0.000 0.000 0.205 80 Q C -0.214 175.773 176.000 -0.021 0.000 0.901 80 Q CA 0.218 55.988 55.803 -0.055 0.000 0.938 80 Q CB 0.252 28.948 28.738 -0.071 0.000 1.081 80 Q HN -0.083 nan 8.270 nan 0.000 0.517 81 D N -0.374 120.029 120.400 0.005 0.000 2.981 81 D HA -0.197 4.443 4.640 -0.000 0.000 0.223 81 D C -1.413 174.933 176.300 0.077 0.000 1.151 81 D CA 0.471 54.529 54.000 0.096 0.000 0.827 81 D CB -1.041 39.833 40.800 0.123 0.000 1.101 81 D HN 0.271 nan 8.370 nan 0.000 0.426 82 L N -0.207 121.049 121.223 0.054 0.000 2.334 82 L HA 0.803 5.143 4.340 -0.000 0.000 0.273 82 L C -0.716 176.232 176.870 0.131 0.000 1.013 82 L CA -0.664 54.223 54.840 0.078 0.000 0.816 82 L CB 2.197 44.265 42.059 0.015 0.000 1.278 82 L HN -0.126 nan 8.230 nan 0.000 0.431 83 V N 2.197 122.196 119.914 0.141 0.000 3.048 83 V HA 0.924 5.044 4.120 -0.000 0.000 0.303 83 V C -0.338 175.628 176.094 -0.212 0.000 1.214 83 V CA -0.111 62.159 62.300 -0.050 0.000 0.984 83 V CB 2.150 33.860 31.823 -0.188 0.000 1.054 83 V HN 0.938 nan 8.190 nan 0.000 0.430 84 G N 2.252 110.733 108.800 -0.531 0.000 2.718 84 G HA2 0.692 4.652 3.960 -0.000 0.000 0.295 84 G HA3 0.692 4.652 3.960 -0.000 0.000 0.295 84 G C -2.139 172.313 174.900 -0.748 0.000 1.421 84 G CA -0.439 44.200 45.100 -0.770 0.000 0.902 84 G HN 0.500 nan 8.290 nan 0.000 0.501 85 W N 0.291 121.458 121.300 -0.221 0.000 2.936 85 W HA 0.464 5.124 4.660 -0.000 0.000 0.338 85 W C -0.267 176.152 176.519 -0.168 0.000 1.121 85 W CA -0.978 56.276 57.345 -0.151 0.000 1.209 85 W CB 2.260 31.663 29.460 -0.093 0.000 1.420 85 W HN 0.563 nan 8.180 nan 0.000 0.516 86 Q N 1.858 121.713 119.800 0.092 0.000 2.300 86 Q HA 0.336 4.676 4.340 -0.000 0.000 0.280 86 Q C -0.034 175.994 176.000 0.047 0.000 1.033 86 Q CA 0.313 56.133 55.803 0.028 0.000 0.903 86 Q CB 0.961 29.703 28.738 0.007 0.000 1.195 86 Q HN 0.397 nan 8.270 nan 0.000 0.386 87 A N 7.395 130.231 122.820 0.026 0.000 2.515 87 A HA 0.316 4.636 4.320 -0.000 0.000 0.263 87 A C -1.950 175.641 177.584 0.011 0.000 1.096 87 A CA -0.985 51.067 52.037 0.025 0.000 0.769 87 A CB -0.692 18.323 19.000 0.025 0.000 1.040 87 A HN 0.745 nan 8.150 nan 0.000 0.505 88 P HA 0.205 nan 4.420 nan 0.000 0.270 88 P C -2.597 174.696 177.300 -0.012 0.000 1.223 88 P CA -1.215 61.875 63.100 -0.017 0.000 0.785 88 P CB -0.604 31.071 31.700 -0.041 0.000 0.923 89 P HA -0.186 nan 4.420 nan 0.000 0.255 89 P C 1.080 178.376 177.300 -0.006 0.000 1.114 89 P CA 2.466 65.561 63.100 -0.009 0.000 0.765 89 P CB -0.666 31.026 31.700 -0.013 0.000 0.694 90 G N 3.471 112.270 108.800 -0.000 0.000 2.652 90 G HA2 -0.027 3.932 3.960 -0.000 0.000 0.278 90 G HA3 -0.027 3.932 3.960 -0.000 0.000 0.278 90 G C 0.136 175.040 174.900 0.006 0.000 1.263 90 G CA 0.290 45.392 45.100 0.002 0.000 0.966 90 G HN 1.357 nan 8.290 nan 0.000 0.544 91 A N -0.220 122.602 122.820 0.003 0.000 1.701 91 A HA 0.066 4.386 4.320 -0.000 0.000 0.223 91 A C 0.616 178.211 177.584 0.018 0.000 1.303 91 A CA 2.138 54.181 52.037 0.009 0.000 0.689 91 A CB -1.193 17.815 19.000 0.014 0.000 1.177 91 A HN 1.817 nan 8.150 nan 0.000 0.227 92 R N 1.424 121.933 120.500 0.015 0.000 2.585 92 R HA 0.299 4.639 4.340 -0.000 0.000 0.275 92 R C -0.088 176.232 176.300 0.034 0.000 1.018 92 R CA 1.047 57.159 56.100 0.020 0.000 1.072 92 R CB 0.208 30.516 30.300 0.012 0.000 0.953 92 R HN 0.721 nan 8.270 nan 0.000 0.419 93 S N 4.779 120.503 115.700 0.039 0.000 2.552 93 S HA 0.321 4.791 4.470 -0.000 0.000 0.314 93 S C -0.415 174.215 174.600 0.051 0.000 1.099 93 S CA -0.752 57.481 58.200 0.055 0.000 1.070 93 S CB 1.054 64.292 63.200 0.063 0.000 0.998 93 S HN 0.449 nan 8.310 nan 0.000 0.474 94 L N 2.726 123.986 121.223 0.063 0.000 2.485 94 L HA 0.170 4.510 4.340 -0.000 0.000 0.275 94 L C 0.836 177.722 176.870 0.027 0.000 1.207 94 L CA 0.157 55.031 54.840 0.057 0.000 0.855 94 L CB 0.039 42.143 42.059 0.075 0.000 1.114 94 L HN 0.486 nan 8.230 nan 0.000 0.485 95 T N 3.123 117.658 114.554 -0.032 0.000 2.882 95 T HA 0.300 4.650 4.350 -0.000 0.000 0.287 95 T C -2.181 172.437 174.700 -0.137 0.000 0.992 95 T CA -1.139 60.893 62.100 -0.114 0.000 1.076 95 T CB 1.377 70.104 68.868 -0.236 0.000 0.961 95 T HN 0.350 nan 8.240 nan 0.000 0.490 96 P HA -0.002 nan 4.420 nan 0.000 0.270 96 P C 0.908 178.172 177.300 -0.060 0.000 1.216 96 P CA -0.303 62.767 63.100 -0.051 0.000 0.788 96 P CB 0.318 31.995 31.700 -0.037 0.000 0.883 97 C N 0.980 120.298 119.300 0.031 0.000 5.340 97 C HA -0.115 4.345 4.460 -0.000 0.000 0.292 97 C C 0.203 175.288 174.990 0.159 0.000 1.186 97 C CA 1.977 61.064 59.018 0.115 0.000 1.893 97 C CB -1.655 26.142 27.740 0.095 0.000 1.896 97 C HN 0.779 nan 8.230 nan 0.000 0.370 98 T N -0.886 113.729 114.554 0.101 0.000 0.732 98 T HA -0.031 4.319 4.350 -0.000 0.000 0.754 98 T C -0.025 174.742 174.700 0.113 0.000 0.989 98 T CA 0.842 62.999 62.100 0.096 0.000 3.981 98 T CB -1.636 67.289 68.868 0.095 0.000 2.250 98 T HN 2.105 nan 8.240 nan 0.000 0.392 99 C N 0.269 119.605 119.300 0.060 0.000 6.223 99 C HA 0.173 4.633 4.460 -0.000 0.000 0.206 99 C C 1.974 176.974 174.990 0.016 0.000 1.089 99 C CA 0.572 59.609 59.018 0.031 0.000 0.936 99 C CB -1.298 26.451 27.740 0.015 0.000 2.291 99 C HN 2.899 nan 8.230 nan 0.000 0.701 100 G N 2.357 111.172 108.800 0.024 0.000 2.422 100 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.301 100 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.301 100 G C -0.082 174.819 174.900 0.001 0.000 0.981 100 G CA 0.861 45.972 45.100 0.018 0.000 0.994 100 G HN 1.876 nan 8.290 nan 0.000 0.514 101 S N 0.203 115.894 115.700 -0.015 0.000 2.448 101 S HA 0.438 4.908 4.470 -0.000 0.000 0.279 101 S C 1.560 176.127 174.600 -0.055 0.000 1.195 101 S CA 0.127 58.300 58.200 -0.044 0.000 1.051 101 S CB 1.594 64.751 63.200 -0.072 0.000 0.948 101 S HN 1.120 nan 8.310 nan 0.000 0.493 102 S N 1.171 116.843 115.700 -0.046 0.000 2.493 102 S HA -0.123 4.347 4.470 -0.000 0.000 0.243 102 S C 0.274 174.817 174.600 -0.095 0.000 0.991 102 S CA 0.568 58.742 58.200 -0.044 0.000 0.957 102 S CB -0.309 62.873 63.200 -0.030 0.000 0.756 102 S HN 0.669 nan 8.310 nan 0.000 0.521 103 D N 2.449 122.764 120.400 -0.141 0.000 2.551 103 D HA 0.301 4.941 4.640 -0.000 0.000 0.223 103 D C 0.073 176.149 176.300 -0.374 0.000 1.144 103 D CA 0.097 53.950 54.000 -0.245 0.000 1.025 103 D CB 0.227 40.879 40.800 -0.246 0.000 1.085 103 D HN 0.434 nan 8.370 nan 0.000 0.506 104 L N 0.843 121.878 121.223 -0.312 0.000 2.468 104 L HA 0.312 4.651 4.340 -0.000 0.000 0.254 104 L C -0.440 176.217 176.870 -0.355 0.000 1.171 104 L CA -0.580 54.076 54.840 -0.307 0.000 0.809 104 L CB 0.496 42.406 42.059 -0.249 0.000 1.155 104 L HN 0.174 nan 8.230 nan 0.000 0.473 105 Y N 1.140 121.367 120.300 -0.122 0.000 2.315 105 Y HA 0.320 4.870 4.550 -0.000 0.000 0.324 105 Y C -0.634 175.196 175.900 -0.116 0.000 1.062 105 Y CA -1.050 56.992 58.100 -0.096 0.000 1.159 105 Y CB 1.719 40.139 38.460 -0.066 0.000 1.145 105 Y HN 0.197 nan 8.280 nan 0.000 0.442 106 L N 5.558 126.821 121.223 0.067 0.000 2.255 106 L HA 0.556 4.896 4.340 -0.000 0.000 0.289 106 L C -0.737 176.111 176.870 -0.037 0.000 1.046 106 L CA -0.615 54.194 54.840 -0.052 0.000 0.816 106 L CB 0.963 42.930 42.059 -0.153 0.000 1.197 106 L HN 0.397 nan 8.230 nan 0.000 0.427 107 V N 6.327 126.221 119.914 -0.034 0.000 2.288 107 V HA 0.387 4.507 4.120 -0.000 0.000 0.266 107 V C 0.469 176.538 176.094 -0.042 0.000 1.048 107 V CA -0.152 62.123 62.300 -0.040 0.000 0.842 107 V CB 0.561 32.362 31.823 -0.037 0.000 1.064 107 V HN 0.956 nan 8.190 nan 0.000 0.472 108 T N 6.319 120.830 114.554 -0.072 0.000 2.724 108 T HA 0.055 4.405 4.350 -0.000 0.000 0.324 108 T C 1.465 176.105 174.700 -0.101 0.000 1.071 108 T CA 0.554 62.588 62.100 -0.110 0.000 1.061 108 T CB 0.337 69.075 68.868 -0.217 0.000 0.990 108 T HN 0.932 nan 8.240 nan 0.000 0.543 109 R N 0.557 120.960 120.500 -0.162 0.000 2.328 109 R HA -0.054 4.286 4.340 -0.000 0.000 0.207 109 R C 0.693 176.783 176.300 -0.349 0.000 1.056 109 R CA 1.357 57.309 56.100 -0.247 0.000 1.016 109 R CB -0.159 29.946 30.300 -0.324 0.000 0.872 109 R HN 0.585 nan 8.270 nan 0.000 0.471 110 H N -0.096 118.944 119.070 -0.049 0.000 2.486 110 H HA 0.369 4.925 4.556 -0.000 0.000 0.284 110 H C 0.651 175.976 175.328 -0.004 0.000 1.103 110 H CA 0.132 56.167 56.048 -0.022 0.000 1.089 110 H CB 1.286 31.036 29.762 -0.020 0.000 1.603 110 H HN 0.387 nan 8.280 nan 0.000 0.557 111 A N 0.484 123.337 122.820 0.055 0.000 3.172 111 A HA -0.207 4.113 4.320 -0.000 0.000 0.263 111 A C -0.161 177.448 177.584 0.041 0.000 1.215 111 A CA 0.954 53.017 52.037 0.043 0.000 1.065 111 A CB -1.696 17.357 19.000 0.088 0.000 1.148 111 A HN 0.316 nan 8.150 nan 0.000 0.904 112 D N -0.118 120.309 120.400 0.044 0.000 2.308 112 D HA 0.467 5.107 4.640 -0.000 0.000 0.251 112 D C -0.031 176.273 176.300 0.008 0.000 1.127 112 D CA 0.175 54.206 54.000 0.051 0.000 0.876 112 D CB 1.443 42.307 40.800 0.107 0.000 1.176 112 D HN 0.217 nan 8.370 nan 0.000 0.446 113 V N 3.961 123.870 119.914 -0.009 0.000 2.398 113 V HA 0.404 4.524 4.120 -0.000 0.000 0.286 113 V C 0.235 176.328 176.094 -0.003 0.000 1.026 113 V CA -0.696 61.568 62.300 -0.061 0.000 0.868 113 V CB 1.132 32.840 31.823 -0.192 0.000 0.982 113 V HN 0.366 nan 8.190 nan 0.000 0.443 114 I N 4.329 124.927 120.570 0.047 0.000 2.478 114 I HA 0.621 4.791 4.170 -0.000 0.000 0.287 114 I C -2.685 173.534 176.117 0.171 0.000 1.042 114 I CA -2.460 58.903 61.300 0.105 0.000 1.067 114 I CB 2.463 40.533 38.000 0.118 0.000 1.233 114 I HN 0.363 nan 8.210 nan 0.000 0.431 115 P HA 0.112 nan 4.420 nan 0.000 0.267 115 P C -0.648 176.674 177.300 0.037 0.000 1.205 115 P CA 0.053 63.271 63.100 0.196 0.000 0.765 115 P CB 1.827 33.629 31.700 0.170 0.000 0.828 116 V N 4.692 124.579 119.914 -0.046 0.000 2.588 116 V HA 0.377 4.497 4.120 -0.000 0.000 0.304 116 V C 0.379 176.419 176.094 -0.090 0.000 1.042 116 V CA -0.800 61.462 62.300 -0.064 0.000 0.877 116 V CB 2.088 33.858 31.823 -0.089 0.000 0.996 116 V HN 0.462 nan 8.190 nan 0.000 0.425 117 R N 3.406 123.877 120.500 -0.049 0.000 2.204 117 R HA 0.389 4.729 4.340 -0.000 0.000 0.341 117 R C 0.170 176.468 176.300 -0.004 0.000 1.035 117 R CA -0.484 55.591 56.100 -0.041 0.000 0.887 117 R CB 0.336 30.620 30.300 -0.026 0.000 1.114 117 R HN 0.685 nan 8.270 nan 0.000 0.473 118 R N 2.981 123.481 120.500 0.001 0.000 2.561 118 R HA -0.091 4.248 4.340 -0.000 0.000 0.347 118 R C 0.233 176.571 176.300 0.063 0.000 0.916 118 R CA 0.286 56.428 56.100 0.071 0.000 1.063 118 R CB 0.336 30.686 30.300 0.083 0.000 0.916 118 R HN 0.419 nan 8.270 nan 0.000 0.410 119 R N 3.224 123.772 120.500 0.079 0.000 2.449 119 R HA 0.221 4.561 4.340 -0.000 0.000 0.262 119 R C 0.021 176.346 176.300 0.041 0.000 1.006 119 R CA 0.683 56.813 56.100 0.049 0.000 1.104 119 R CB -0.018 30.309 30.300 0.045 0.000 1.206 119 R HN 0.898 nan 8.270 nan 0.000 0.538 120 G N -0.683 108.148 108.800 0.052 0.000 2.288 120 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.227 120 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.227 120 G C -0.219 174.684 174.900 0.005 0.000 1.339 120 G CA -0.090 45.023 45.100 0.021 0.000 1.057 120 G HN 0.204 nan 8.290 nan 0.000 0.470 121 D N -0.232 120.134 120.400 -0.055 0.000 2.123 121 D HA 0.048 4.688 4.640 -0.000 0.000 0.200 121 D C 2.015 178.131 176.300 -0.306 0.000 0.976 121 D CA 2.498 56.426 54.000 -0.120 0.000 0.831 121 D CB 0.066 40.800 40.800 -0.110 0.000 0.974 121 D HN 0.883 nan 8.370 nan 0.000 0.469 122 S N -1.480 114.024 115.700 -0.327 0.000 2.977 122 S HA 0.426 4.896 4.470 -0.000 0.000 0.250 122 S C 0.211 174.596 174.600 -0.358 0.000 1.005 122 S CA -0.866 56.965 58.200 -0.614 0.000 1.081 122 S CB 0.607 63.552 63.200 -0.426 0.000 1.018 122 S HN 0.079 nan 8.310 nan 0.000 0.539 123 R N -0.531 119.938 120.500 -0.051 0.000 2.817 123 R HA 0.756 5.096 4.340 -0.000 0.000 0.268 123 R C -1.274 175.214 176.300 0.314 0.000 1.027 123 R CA -0.582 55.617 56.100 0.164 0.000 0.928 123 R CB 2.051 32.397 30.300 0.077 0.000 1.228 123 R HN 0.351 nan 8.270 nan 0.000 0.469 124 G N 0.480 109.419 108.800 0.232 0.000 2.552 124 G HA2 0.272 4.232 3.960 -0.000 0.000 0.288 124 G HA3 0.272 4.232 3.960 -0.000 0.000 0.288 124 G C -1.223 173.720 174.900 0.072 0.000 1.358 124 G CA -0.370 44.816 45.100 0.142 0.000 1.305 124 G HN 0.407 nan 8.290 nan 0.000 0.602 125 S N 1.078 116.805 115.700 0.046 0.000 2.580 125 S HA 0.415 4.884 4.470 -0.000 0.000 0.274 125 S C 0.567 175.174 174.600 0.011 0.000 1.329 125 S CA -0.390 57.828 58.200 0.030 0.000 1.036 125 S CB 0.787 64.001 63.200 0.024 0.000 0.919 125 S HN 0.450 nan 8.310 nan 0.000 0.515 126 L N 3.975 125.206 121.223 0.013 0.000 2.265 126 L HA 0.261 4.601 4.340 -0.000 0.000 0.288 126 L C 1.123 177.998 176.870 0.008 0.000 1.058 126 L CA -0.372 54.474 54.840 0.009 0.000 0.809 126 L CB 0.523 42.592 42.059 0.015 0.000 1.179 126 L HN 0.704 nan 8.230 nan 0.000 0.429 127 L N 1.541 122.768 121.223 0.005 0.000 2.131 127 L HA -0.090 4.250 4.340 -0.000 0.000 0.210 127 L C 1.311 178.183 176.870 0.003 0.000 1.092 127 L CA 1.123 55.965 54.840 0.004 0.000 0.759 127 L CB -0.255 41.806 42.059 0.003 0.000 0.903 127 L HN 0.551 nan 8.230 nan 0.000 0.435 128 S N -0.087 115.615 115.700 0.004 0.000 2.426 128 S HA 0.349 4.819 4.470 -0.000 0.000 0.236 128 S C -2.317 172.278 174.600 -0.009 0.000 1.368 128 S CA -1.478 56.719 58.200 -0.005 0.000 1.154 128 S CB 0.387 63.582 63.200 -0.008 0.000 1.037 128 S HN -0.133 nan 8.310 nan 0.000 0.481 129 P HA 0.040 nan 4.420 nan 0.000 0.248 129 P C -0.139 177.153 177.300 -0.014 0.000 1.254 129 P CA 0.149 63.249 63.100 0.001 0.000 1.252 129 P CB 0.014 31.716 31.700 0.004 0.000 1.465 130 R N 4.379 124.868 120.500 -0.018 0.000 2.726 130 R HA 0.317 4.657 4.340 -0.000 0.000 0.272 130 R C -2.140 174.160 176.300 0.001 0.000 1.097 130 R CA -2.088 53.973 56.100 -0.064 0.000 1.198 130 R CB -0.940 29.296 30.300 -0.108 0.000 1.114 130 R HN 0.249 nan 8.270 nan 0.000 0.550 131 P HA 0.002 nan 4.420 nan 0.000 0.274 131 P C 0.932 178.298 177.300 0.110 0.000 1.231 131 P CA -0.222 62.904 63.100 0.044 0.000 0.790 131 P CB 0.883 32.600 31.700 0.029 0.000 0.951 132 V N 2.645 122.622 119.914 0.105 0.000 2.469 132 V HA -0.252 3.868 4.120 -0.000 0.000 0.251 132 V C 2.449 178.642 176.094 0.166 0.000 1.064 132 V CA 3.022 65.403 62.300 0.134 0.000 1.066 132 V CB -1.200 30.685 31.823 0.104 0.000 0.667 132 V HN 0.770 nan 8.190 nan 0.000 0.461 133 S N -1.250 114.541 115.700 0.151 0.000 2.447 133 S HA -0.253 4.217 4.470 -0.000 0.000 0.233 133 S C 1.913 176.646 174.600 0.223 0.000 1.006 133 S CA 1.434 59.729 58.200 0.158 0.000 0.957 133 S CB -0.788 62.486 63.200 0.124 0.000 0.773 133 S HN 0.726 nan 8.310 nan 0.000 0.507 134 Y N 2.624 122.977 120.300 0.088 0.000 2.151 134 Y HA -0.069 4.481 4.550 -0.000 0.000 0.284 134 Y C 1.898 177.876 175.900 0.131 0.000 1.166 134 Y CA 1.081 59.239 58.100 0.097 0.000 1.163 134 Y CB -0.485 38.016 38.460 0.069 0.000 0.974 134 Y HN 0.194 nan 8.280 nan 0.000 0.511 135 L N 0.794 122.134 121.223 0.195 0.000 2.376 135 L HA -0.110 4.230 4.340 -0.000 0.000 0.219 135 L C 0.798 177.782 176.870 0.191 0.000 1.133 135 L CA 1.024 55.961 54.840 0.161 0.000 0.816 135 L CB -1.491 40.757 42.059 0.316 0.000 0.933 135 L HN 0.072 nan 8.230 nan 0.000 0.449 136 K N 0.833 121.326 120.400 0.156 0.000 2.511 136 K HA 0.107 4.426 4.320 -0.000 0.000 0.280 136 K C 1.290 177.953 176.600 0.106 0.000 1.008 136 K CA 0.871 57.237 56.287 0.131 0.000 1.050 136 K CB -0.281 32.290 32.500 0.118 0.000 0.889 136 K HN 0.339 nan 8.250 nan 0.000 0.484 137 G N 1.838 110.708 108.800 0.116 0.000 2.148 137 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.254 137 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.254 137 G C 0.572 175.520 174.900 0.081 0.000 0.981 137 G CA 0.606 45.764 45.100 0.096 0.000 0.670 137 G HN 0.491 nan 8.290 nan 0.000 0.528 138 S N -0.263 115.521 115.700 0.141 0.000 2.559 138 S HA 0.355 4.825 4.470 -0.000 0.000 0.226 138 S C 1.020 175.819 174.600 0.331 0.000 1.000 138 S CA 0.446 58.758 58.200 0.187 0.000 0.948 138 S CB 0.707 63.999 63.200 0.153 0.000 0.870 138 S HN 0.577 nan 8.310 nan 0.000 0.497 139 S N 1.418 117.213 115.700 0.158 0.000 2.549 139 S HA 0.474 4.944 4.470 -0.000 0.000 0.283 139 S C 1.385 176.020 174.600 0.059 0.000 1.320 139 S CA 0.464 58.591 58.200 -0.122 0.000 1.058 139 S CB 0.840 63.905 63.200 -0.225 0.000 0.882 139 S HN 0.691 nan 8.310 nan 0.000 0.498 140 G N 2.168 111.019 108.800 0.085 0.000 2.278 140 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.210 140 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.210 140 G C 0.425 175.438 174.900 0.189 0.000 1.000 140 G CA -0.318 44.862 45.100 0.134 0.000 0.635 140 G HN 1.119 nan 8.290 nan 0.000 0.495 141 G N 1.543 110.477 108.800 0.224 0.000 2.614 141 G HA2 0.499 4.459 3.960 -0.000 0.000 0.239 141 G HA3 0.499 4.459 3.960 -0.000 0.000 0.239 141 G C -1.521 173.473 174.900 0.156 0.000 1.240 141 G CA 0.196 45.402 45.100 0.177 0.000 0.842 141 G HN 0.415 nan 8.290 nan 0.000 0.584 142 P HA 0.349 nan 4.420 nan 0.000 0.278 142 P C -0.920 176.384 177.300 0.006 0.000 1.258 142 P CA -0.552 62.584 63.100 0.061 0.000 0.811 142 P CB 1.613 33.347 31.700 0.056 0.000 1.063 143 L N 1.293 122.485 121.223 -0.051 0.000 2.427 143 L HA 0.352 4.692 4.340 -0.000 0.000 0.264 143 L C 0.240 177.049 176.870 -0.102 0.000 0.989 143 L CA -0.263 54.487 54.840 -0.151 0.000 0.865 143 L CB 0.891 42.694 42.059 -0.427 0.000 1.209 143 L HN 0.208 nan 8.230 nan 0.000 0.430 144 L N 1.433 122.657 121.223 0.002 0.000 2.440 144 L HA 0.687 5.027 4.340 -0.000 0.000 0.262 144 L C -0.144 176.732 176.870 0.011 0.000 1.072 144 L CA -0.882 53.989 54.840 0.051 0.000 0.798 144 L CB 1.577 43.709 42.059 0.121 0.000 1.307 144 L HN 0.603 nan 8.230 nan 0.000 0.475 145 C N -1.504 117.804 119.300 0.012 0.000 2.626 145 C HA 0.484 4.944 4.460 -0.000 0.000 0.310 145 C C -2.552 172.415 174.990 -0.039 0.000 1.191 145 C CA -2.379 56.588 59.018 -0.084 0.000 1.517 145 C CB 1.456 29.153 27.740 -0.072 0.000 2.102 145 C HN 0.559 nan 8.230 nan 0.000 0.479 146 P HA 0.026 nan 4.420 nan 0.000 0.235 146 P C 0.599 177.864 177.300 -0.059 0.000 1.080 146 P CA 1.715 64.834 63.100 0.032 0.000 1.096 146 P CB 0.439 32.127 31.700 -0.021 0.000 1.085 147 S N 2.300 117.949 115.700 -0.084 0.000 3.505 147 S HA 0.094 4.564 4.470 -0.000 0.000 0.095 147 S C 0.929 175.393 174.600 -0.225 0.000 0.745 147 S CA 1.090 59.151 58.200 -0.232 0.000 1.451 147 S CB -1.261 61.641 63.200 -0.496 0.000 0.818 147 S HN 0.698 nan 8.310 nan 0.000 0.657 148 G N 1.707 110.446 108.800 -0.101 0.000 2.203 148 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.231 148 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.231 148 G C -0.411 174.605 174.900 0.193 0.000 1.058 148 G CA 0.351 45.476 45.100 0.041 0.000 0.781 148 G HN 0.848 nan 8.290 nan 0.000 0.496 149 H N -0.280 118.813 119.070 0.040 0.000 2.472 149 H HA 0.643 5.199 4.556 -0.000 0.000 0.338 149 H C 0.592 175.933 175.328 0.020 0.000 1.133 149 H CA -0.513 55.552 56.048 0.028 0.000 1.216 149 H CB 1.795 31.570 29.762 0.022 0.000 1.497 149 H HN 0.520 nan 8.280 nan 0.000 0.500 150 A N 2.138 125.042 122.820 0.139 0.000 2.409 150 A HA 0.211 4.531 4.320 -0.000 0.000 0.267 150 A C 1.058 178.676 177.584 0.056 0.000 1.127 150 A CA -0.293 51.788 52.037 0.074 0.000 0.795 150 A CB 0.029 19.065 19.000 0.060 0.000 1.061 150 A HN 0.644 nan 8.150 nan 0.000 0.502 151 V N 1.031 120.958 119.914 0.021 0.000 3.477 151 V HA 0.654 4.773 4.120 -0.000 0.000 0.297 151 V C 0.481 176.654 176.094 0.132 0.000 1.433 151 V CA 1.017 63.344 62.300 0.045 0.000 1.052 151 V CB -0.447 31.376 31.823 0.000 0.000 0.895 151 V HN 1.746 nan 8.190 nan 0.000 0.438 152 G N 0.267 109.110 108.800 0.071 0.000 2.321 152 G HA2 0.477 4.437 3.960 -0.000 0.000 0.296 152 G HA3 0.477 4.437 3.960 -0.000 0.000 0.296 152 G C -2.210 172.773 174.900 0.139 0.000 1.287 152 G CA -0.386 44.871 45.100 0.261 0.000 0.846 152 G HN 0.131 nan 8.290 nan 0.000 0.508 153 I N 0.578 121.282 120.570 0.224 0.000 2.534 153 I HA 0.350 4.520 4.170 -0.000 0.000 0.288 153 I C -0.831 175.461 176.117 0.291 0.000 1.077 153 I CA -0.955 60.456 61.300 0.184 0.000 1.051 153 I CB 1.510 39.575 38.000 0.108 0.000 1.234 153 I HN 0.501 nan 8.210 nan 0.000 0.425 154 F N 6.888 126.903 119.950 0.109 0.000 2.533 154 F HA 0.179 4.706 4.527 -0.000 0.000 0.378 154 F C 1.309 177.192 175.800 0.138 0.000 1.070 154 F CA 0.514 58.588 58.000 0.124 0.000 1.172 154 F CB 0.499 39.547 39.000 0.081 0.000 1.085 154 F HN 0.580 nan 8.300 nan 0.000 0.552 155 R N 3.620 124.109 120.500 -0.018 0.000 2.087 155 R HA 0.538 4.878 4.340 -0.000 0.000 0.213 155 R C -0.475 175.603 176.300 -0.370 0.000 1.137 155 R CA 0.809 56.837 56.100 -0.120 0.000 1.022 155 R CB 0.226 30.551 30.300 0.042 0.000 0.920 155 R HN 0.687 nan 8.270 nan 0.000 0.451 156 A N -0.344 122.300 122.820 -0.295 0.000 2.605 156 A HA 0.642 4.962 4.320 -0.000 0.000 0.294 156 A C -1.694 176.086 177.584 0.328 0.000 1.062 156 A CA -0.462 51.467 52.037 -0.180 0.000 0.682 156 A CB 1.224 20.165 19.000 -0.098 0.000 1.278 156 A HN 0.266 nan 8.150 nan 0.000 0.410 157 A N 0.371 123.418 122.820 0.379 0.000 2.328 157 A HA 0.567 4.887 4.320 -0.000 0.000 0.284 157 A C 0.155 177.852 177.584 0.189 0.000 1.160 157 A CA -0.071 52.191 52.037 0.375 0.000 0.818 157 A CB 0.602 19.806 19.000 0.341 0.000 1.087 157 A HN 2.021 nan 8.150 nan 0.000 0.504 158 V N 5.614 125.620 119.914 0.154 0.000 2.352 158 V HA 0.281 4.400 4.120 -0.000 0.000 0.253 158 V C 0.501 176.643 176.094 0.079 0.000 1.083 158 V CA -0.401 61.956 62.300 0.095 0.000 0.993 158 V CB -0.877 30.993 31.823 0.079 0.000 1.111 158 V HN 1.110 nan 8.190 nan 0.000 0.490 159 C N 6.346 125.688 119.300 0.070 0.000 2.500 159 C HA 0.930 5.390 4.460 -0.000 0.000 0.367 159 C C 0.428 175.443 174.990 0.042 0.000 1.283 159 C CA 0.546 59.599 59.018 0.060 0.000 2.456 159 C CB 0.896 28.672 27.740 0.061 0.000 2.457 159 C HN 1.051 nan 8.230 nan 0.000 0.632 160 T N 1.881 116.457 114.554 0.037 0.000 3.483 160 T HA 0.480 4.830 4.350 -0.000 0.000 0.329 160 T C -0.477 174.239 174.700 0.025 0.000 1.014 160 T CA -0.678 61.439 62.100 0.027 0.000 1.056 160 T CB 0.717 69.600 68.868 0.025 0.000 1.090 160 T HN 0.958 nan 8.240 nan 0.000 0.460 161 R N 1.462 121.975 120.500 0.022 0.000 3.251 161 R HA -0.219 4.121 4.340 -0.000 0.000 0.249 161 R C 1.453 177.768 176.300 0.024 0.000 0.949 161 R CA 1.128 57.239 56.100 0.020 0.000 0.645 161 R CB -2.180 28.129 30.300 0.016 0.000 1.065 161 R HN 2.109 nan 8.270 nan 0.000 0.452 162 G N -1.770 107.048 108.800 0.029 0.000 2.196 162 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.268 162 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.268 162 G C 0.256 175.182 174.900 0.042 0.000 0.975 162 G CA 0.462 45.584 45.100 0.036 0.000 0.648 162 G HN 0.359 nan 8.290 nan 0.000 0.538 163 V N 0.799 120.736 119.914 0.038 0.000 2.394 163 V HA 0.713 4.833 4.120 -0.000 0.000 0.282 163 V C 0.782 176.907 176.094 0.052 0.000 1.031 163 V CA -0.301 62.022 62.300 0.039 0.000 0.881 163 V CB 1.635 33.473 31.823 0.025 0.000 0.982 163 V HN 0.986 nan 8.190 nan 0.000 0.451 164 A N 4.909 127.769 122.820 0.066 0.000 2.805 164 A HA 0.258 4.578 4.320 -0.000 0.000 0.301 164 A C 1.351 178.971 177.584 0.059 0.000 1.557 164 A CA -0.379 51.707 52.037 0.081 0.000 1.254 164 A CB -0.350 18.718 19.000 0.114 0.000 1.114 164 A HN 1.013 nan 8.150 nan 0.000 0.553 165 K N 1.406 121.837 120.400 0.051 0.000 2.057 165 K HA 0.270 4.590 4.320 -0.000 0.000 0.206 165 K C 0.790 177.415 176.600 0.042 0.000 1.050 165 K CA 1.330 57.640 56.287 0.038 0.000 0.935 165 K CB -0.159 32.360 32.500 0.032 0.000 0.715 165 K HN 0.612 nan 8.250 nan 0.000 0.439 166 A N 0.688 123.542 122.820 0.057 0.000 2.533 166 A HA 0.622 4.942 4.320 -0.000 0.000 0.293 166 A C -1.081 176.561 177.584 0.096 0.000 1.228 166 A CA -0.400 51.675 52.037 0.063 0.000 0.689 166 A CB 1.382 20.420 19.000 0.064 0.000 1.303 166 A HN 0.170 nan 8.150 nan 0.000 0.444 167 V N -2.640 117.346 119.914 0.120 0.000 3.141 167 V HA 0.822 4.942 4.120 -0.000 0.000 0.312 167 V C -1.616 174.647 176.094 0.282 0.000 1.157 167 V CA -0.854 61.579 62.300 0.220 0.000 1.041 167 V CB 2.137 34.023 31.823 0.105 0.000 1.071 167 V HN 0.697 nan 8.190 nan 0.000 0.441 168 D N 1.632 122.253 120.400 0.367 0.000 2.502 168 D HA 0.658 5.298 4.640 -0.000 0.000 0.249 168 D C -1.130 175.407 176.300 0.394 0.000 1.092 168 D CA 0.166 54.331 54.000 0.277 0.000 0.839 168 D CB 1.981 42.866 40.800 0.142 0.000 1.264 168 D HN 0.645 nan 8.370 nan 0.000 0.511 169 F N 0.245 120.266 119.950 0.117 0.000 2.593 169 F HA 0.609 5.136 4.527 -0.000 0.000 0.320 169 F C -0.382 175.433 175.800 0.025 0.000 1.060 169 F CA -1.460 56.600 58.000 0.101 0.000 0.940 169 F CB 0.625 39.688 39.000 0.104 0.000 1.268 169 F HN 0.037 nan 8.300 nan 0.000 0.475 170 V N 0.659 120.635 119.914 0.104 0.000 2.530 170 V HA 0.587 4.707 4.120 -0.000 0.000 0.282 170 V C -2.788 173.276 176.094 -0.049 0.000 1.048 170 V CA -2.045 60.208 62.300 -0.078 0.000 0.997 170 V CB 0.488 32.263 31.823 -0.079 0.000 0.987 170 V HN 0.712 nan 8.190 nan 0.000 0.477 171 P HA 0.143 nan 4.420 nan 0.000 0.271 171 P C 0.740 178.001 177.300 -0.064 0.000 1.218 171 P CA -0.096 62.944 63.100 -0.100 0.000 0.780 171 P CB 1.434 33.020 31.700 -0.189 0.000 0.901 172 V N 2.810 122.726 119.914 0.003 0.000 2.759 172 V HA -0.197 3.923 4.120 -0.000 0.000 0.256 172 V C 1.629 177.643 176.094 -0.134 0.000 1.080 172 V CA 1.823 64.065 62.300 -0.097 0.000 1.101 172 V CB -0.964 30.836 31.823 -0.039 0.000 0.698 172 V HN 0.482 nan 8.190 nan 0.000 0.477 173 E N 0.072 120.219 120.200 -0.089 0.000 2.153 173 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 173 E C 2.285 178.806 176.600 -0.131 0.000 0.988 173 E CA 1.548 57.894 56.400 -0.090 0.000 0.811 173 E CB -0.706 28.955 29.700 -0.064 0.000 0.746 173 E HN 0.638 nan 8.360 nan 0.000 0.466 174 S N 0.750 116.350 115.700 -0.167 0.000 2.436 174 S HA 0.043 4.512 4.470 -0.000 0.000 0.228 174 S C 2.007 176.433 174.600 -0.290 0.000 1.014 174 S CA 0.693 58.776 58.200 -0.194 0.000 0.950 174 S CB -0.120 62.967 63.200 -0.189 0.000 0.784 174 S HN 0.222 nan 8.310 nan 0.000 0.504 175 M N 0.772 120.120 119.600 -0.420 0.000 2.156 175 M HA -0.062 4.417 4.480 -0.000 0.000 0.264 175 M C 2.262 178.305 176.300 -0.428 0.000 1.067 175 M CA 1.251 56.107 55.300 -0.740 0.000 1.131 175 M CB -0.442 31.517 32.600 -1.068 0.000 1.368 175 M HN 0.126 nan 8.290 nan 0.000 0.416 176 E N 0.356 120.406 120.200 -0.251 0.000 2.058 176 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 176 E C 1.884 178.438 176.600 -0.077 0.000 0.997 176 E CA 1.785 58.117 56.400 -0.114 0.000 0.801 176 E CB -0.256 29.397 29.700 -0.078 0.000 0.746 176 E HN 0.337 nan 8.360 nan 0.000 0.450 177 T N -0.266 114.231 114.554 -0.095 0.000 2.720 177 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 177 T C 1.805 176.483 174.700 -0.037 0.000 1.037 177 T CA 1.854 63.918 62.100 -0.059 0.000 1.144 177 T CB -0.558 68.267 68.868 -0.071 0.000 0.864 177 T HN 0.263 nan 8.240 nan 0.000 0.444 178 T N 2.114 116.622 114.554 -0.078 0.000 2.674 178 T HA -0.015 4.335 4.350 -0.000 0.000 0.265 178 T C 1.976 176.722 174.700 0.076 0.000 1.039 178 T CA 1.139 63.226 62.100 -0.021 0.000 1.150 178 T CB -0.381 68.417 68.868 -0.116 0.000 0.864 178 T HN 0.309 nan 8.240 nan 0.000 0.427 179 M N 0.519 120.130 119.600 0.019 0.000 2.530 179 M HA -0.022 4.458 4.480 -0.000 0.000 0.261 179 M C 1.110 177.503 176.300 0.155 0.000 1.067 179 M CA 0.928 56.328 55.300 0.166 0.000 1.071 179 M CB -0.188 32.495 32.600 0.140 0.000 1.405 179 M HN 0.148 nan 8.290 nan 0.000 0.478 180 R N 0.000 120.552 120.500 0.086 0.000 2.786 180 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 180 R CA 0.000 56.140 56.100 0.066 0.000 0.921 180 R CB 0.000 30.319 30.300 0.032 0.000 0.687 180 R HN 0.000 nan 8.270 nan 0.000 0.535