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 1n47_1_B DATA FIRST_RESID 1 DATA SEQUENCE TESTSFSFTN FNPNQNNLIL QEDALVNSAG TLELTAVAAG APVPDSLGRA DATA SEQUENCE LYAAPIHIHD NTTLASFTTS FSFVMAAPAA AAVADGLAFF LAPPDTQPQA DATA SEQUENCE RGGFLGLFAD RAHDASYQTV AVEFDTYSNA WDPNYTHIGI DTNGIESKKT DATA SEQUENCE TPFDMVYGEK ANIVITYQAS TKALAASLVF PVSQTSYAVS ARVDLRDILP DATA SEQUENCE EYVRVGFSAT TGLNAGVVET HDIVSWSFAV SLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.724 174.700 0.040 0.000 1.109 1 T CA 0.000 62.114 62.100 0.023 0.000 1.349 1 T CB 0.000 68.879 68.868 0.018 0.000 0.612 2 E N 0.328 120.551 120.200 0.039 0.000 2.372 2 E HA 0.725 5.074 4.350 -0.001 0.000 0.279 2 E C -1.535 175.104 176.600 0.065 0.000 0.946 2 E CA -0.653 55.788 56.400 0.069 0.000 0.769 2 E CB 2.292 32.050 29.700 0.097 0.000 1.230 2 E HN 0.450 nan 8.360 nan 0.000 0.442 3 S N 0.364 116.113 115.700 0.083 0.000 2.537 3 S HA 0.626 5.095 4.470 -0.001 0.000 0.270 3 S C -1.578 173.086 174.600 0.107 0.000 1.142 3 S CA -0.483 57.763 58.200 0.077 0.000 0.870 3 S CB 2.063 65.290 63.200 0.045 0.000 1.112 3 S HN 0.372 nan 8.310 nan 0.000 0.466 4 T N 2.144 116.774 114.554 0.126 0.000 3.011 4 T HA 0.644 4.993 4.350 -0.001 0.000 0.303 4 T C -0.930 173.847 174.700 0.127 0.000 0.997 4 T CA -0.594 61.604 62.100 0.164 0.000 1.007 4 T CB 1.367 70.382 68.868 0.246 0.000 1.017 4 T HN 0.621 nan 8.240 nan 0.000 0.443 5 S N 2.971 118.711 115.700 0.066 0.000 2.599 5 S HA 0.981 5.450 4.470 -0.001 0.000 0.287 5 S C -1.150 173.419 174.600 -0.052 0.000 1.105 5 S CA -0.868 57.296 58.200 -0.060 0.000 0.899 5 S CB 1.639 64.779 63.200 -0.100 0.000 1.100 5 S HN 0.823 nan 8.310 nan 0.000 0.482 6 F N -1.031 118.794 119.950 -0.208 0.000 2.725 6 F HA 0.798 5.325 4.527 -0.001 0.000 0.309 6 F C -1.008 174.543 175.800 -0.415 0.000 1.132 6 F CA -0.448 57.325 58.000 -0.378 0.000 0.957 6 F CB 1.081 39.713 39.000 -0.612 0.000 1.286 6 F HN 0.950 nan 8.300 nan 0.000 0.440 7 S N 1.516 117.071 115.700 -0.242 0.000 2.533 7 S HA 0.828 5.297 4.470 -0.001 0.000 0.271 7 S C -2.093 172.233 174.600 -0.457 0.000 1.143 7 S CA -0.617 57.440 58.200 -0.239 0.000 0.891 7 S CB 1.486 64.601 63.200 -0.142 0.000 1.105 7 S HN 0.705 nan 8.310 nan 0.000 0.468 8 F N 1.568 121.545 119.950 0.044 0.000 2.507 8 F HA 0.515 5.041 4.527 -0.001 0.000 0.328 8 F C 1.321 177.040 175.800 -0.136 0.000 1.136 8 F CA -0.722 57.213 58.000 -0.108 0.000 0.930 8 F CB 2.553 41.355 39.000 -0.330 0.000 1.166 8 F HN 0.687 nan 8.300 nan 0.000 0.436 9 T N 1.678 116.244 114.554 0.020 0.000 3.051 9 T HA 0.082 4.431 4.350 -0.001 0.000 0.255 9 T C 0.044 174.720 174.700 -0.040 0.000 1.085 9 T CA 0.436 62.541 62.100 0.008 0.000 1.109 9 T CB -0.274 68.601 68.868 0.011 0.000 0.921 9 T HN 0.684 nan 8.240 nan 0.000 0.488 10 N N -0.216 118.407 118.700 -0.129 0.000 2.859 10 N HA 0.231 4.970 4.740 -0.001 0.000 0.250 10 N C -1.692 173.663 175.510 -0.259 0.000 1.341 10 N CA -0.591 52.365 53.050 -0.156 0.000 0.881 10 N CB 0.729 39.226 38.487 0.016 0.000 1.516 10 N HN -0.020 nan 8.380 nan 0.000 0.503 11 F N 0.100 120.121 119.950 0.119 0.000 2.457 11 F HA 0.496 5.023 4.527 -0.001 0.000 0.330 11 F C 0.860 176.701 175.800 0.069 0.000 1.069 11 F CA -0.701 57.342 58.000 0.073 0.000 1.009 11 F CB 0.985 39.963 39.000 -0.037 0.000 1.276 11 F HN 0.227 nan 8.300 nan 0.000 0.492 12 N N 0.853 119.714 118.700 0.268 0.000 2.335 12 N HA 0.282 5.021 4.740 -0.001 0.000 0.304 12 N C -2.211 173.373 175.510 0.123 0.000 1.135 12 N CA -1.513 51.635 53.050 0.162 0.000 0.817 12 N CB 1.915 40.483 38.487 0.135 0.000 1.294 12 N HN 0.144 nan 8.380 nan 0.000 0.497 13 P HA -0.078 nan 4.420 nan 0.000 0.221 13 P C 0.108 177.432 177.300 0.041 0.000 1.145 13 P CA 1.262 64.392 63.100 0.050 0.000 0.795 13 P CB 0.102 31.826 31.700 0.041 0.000 0.775 14 N N -1.149 117.582 118.700 0.052 0.000 2.535 14 N HA 0.082 4.821 4.740 -0.001 0.000 0.294 14 N C -0.058 175.484 175.510 0.053 0.000 1.408 14 N CA -0.317 52.758 53.050 0.040 0.000 0.927 14 N CB -0.355 38.152 38.487 0.033 0.000 1.276 14 N HN -0.116 nan 8.380 nan 0.000 0.505 15 Q N 1.050 120.891 119.800 0.069 0.000 2.546 15 Q HA 0.156 4.495 4.340 -0.001 0.000 0.237 15 Q C 0.512 176.545 176.000 0.055 0.000 1.333 15 Q CA 0.317 56.179 55.803 0.098 0.000 0.877 15 Q CB -0.866 27.941 28.738 0.115 0.000 1.629 15 Q HN 0.381 nan 8.270 nan 0.000 0.549 16 N N 1.197 119.924 118.700 0.045 0.000 2.443 16 N HA -0.152 4.587 4.740 -0.001 0.000 0.184 16 N C 0.388 175.886 175.510 -0.020 0.000 1.037 16 N CA 0.760 53.815 53.050 0.007 0.000 0.896 16 N CB 0.151 38.641 38.487 0.005 0.000 0.959 16 N HN 0.554 nan 8.380 nan 0.000 0.442 17 N N 0.588 119.295 118.700 0.011 0.000 2.314 17 N HA 0.037 4.776 4.740 -0.001 0.000 0.200 17 N C -0.269 175.178 175.510 -0.105 0.000 1.135 17 N CA 0.158 53.166 53.050 -0.070 0.000 0.835 17 N CB 0.142 38.617 38.487 -0.019 0.000 0.989 17 N HN 0.158 nan 8.380 nan 0.000 0.478 18 L N 0.746 121.947 121.223 -0.036 0.000 2.346 18 L HA 0.527 4.866 4.340 -0.001 0.000 0.274 18 L C -0.332 176.500 176.870 -0.065 0.000 1.007 18 L CA -0.916 53.900 54.840 -0.040 0.000 0.818 18 L CB 2.309 44.352 42.059 -0.025 0.000 1.284 18 L HN -0.085 nan 8.230 nan 0.000 0.424 19 I N 4.008 124.537 120.570 -0.067 0.000 2.307 19 I HA 0.222 4.392 4.170 -0.001 0.000 0.289 19 I C -0.847 175.240 176.117 -0.051 0.000 1.021 19 I CA -0.675 60.587 61.300 -0.063 0.000 1.224 19 I CB 1.380 39.337 38.000 -0.072 0.000 1.376 19 I HN 0.204 nan 8.210 nan 0.000 0.470 20 L N 7.245 128.437 121.223 -0.052 0.000 2.282 20 L HA 0.438 4.777 4.340 -0.001 0.000 0.288 20 L C -0.032 176.812 176.870 -0.043 0.000 1.033 20 L CA -0.268 54.540 54.840 -0.053 0.000 0.807 20 L CB 1.254 43.277 42.059 -0.060 0.000 1.209 20 L HN 0.553 nan 8.230 nan 0.000 0.423 21 Q N 2.699 122.475 119.800 -0.040 0.000 2.345 21 Q HA 0.481 4.820 4.340 -0.001 0.000 0.268 21 Q C -0.168 175.809 176.000 -0.039 0.000 1.054 21 Q CA -0.837 54.945 55.803 -0.036 0.000 0.835 21 Q CB 2.577 31.297 28.738 -0.031 0.000 1.339 21 Q HN 0.508 nan 8.270 nan 0.000 0.447 22 E N 0.928 121.106 120.200 -0.037 0.000 3.287 22 E HA -0.276 4.073 4.350 -0.001 0.000 0.405 22 E C 0.171 176.750 176.600 -0.034 0.000 1.541 22 E CA 1.922 58.301 56.400 -0.036 0.000 1.405 22 E CB -0.857 28.819 29.700 -0.040 0.000 1.576 22 E HN 0.856 nan 8.360 nan 0.000 0.474 23 D N 1.401 121.780 120.400 -0.035 0.000 2.349 23 D HA 0.293 4.932 4.640 -0.001 0.000 0.215 23 D C 0.636 176.913 176.300 -0.038 0.000 1.016 23 D CA 0.782 54.763 54.000 -0.031 0.000 0.870 23 D CB -0.198 40.587 40.800 -0.025 0.000 0.917 23 D HN 0.433 nan 8.370 nan 0.000 0.524 24 A N 1.171 123.961 122.820 -0.050 0.000 2.555 24 A HA 0.389 4.709 4.320 -0.001 0.000 0.233 24 A C 0.203 177.748 177.584 -0.066 0.000 1.060 24 A CA 0.181 52.178 52.037 -0.067 0.000 0.759 24 A CB 0.021 18.972 19.000 -0.082 0.000 0.995 24 A HN 0.411 nan 8.150 nan 0.000 0.506 25 L N 0.970 122.146 121.223 -0.079 0.000 2.866 25 L HA 0.637 4.976 4.340 -0.001 0.000 0.262 25 L C -1.704 175.120 176.870 -0.075 0.000 0.986 25 L CA -0.948 53.853 54.840 -0.065 0.000 0.925 25 L CB 1.335 43.372 42.059 -0.036 0.000 1.484 25 L HN 0.460 nan 8.230 nan 0.000 0.414 26 V N 2.870 122.752 119.914 -0.053 0.000 2.435 26 V HA 0.430 4.549 4.120 -0.001 0.000 0.290 26 V C 0.303 176.405 176.094 0.014 0.000 1.030 26 V CA -0.577 61.706 62.300 -0.029 0.000 0.881 26 V CB 1.381 33.206 31.823 0.003 0.000 0.983 26 V HN 0.803 nan 8.190 nan 0.000 0.445 27 N N 2.080 120.797 118.700 0.029 0.000 2.231 27 N HA -0.034 4.706 4.740 -0.001 0.000 0.223 27 N C 1.358 176.897 175.510 0.048 0.000 1.329 27 N CA 0.721 53.794 53.050 0.039 0.000 0.889 27 N CB 0.451 38.969 38.487 0.051 0.000 1.125 27 N HN 0.826 nan 8.380 nan 0.000 0.447 28 S N -1.618 114.108 115.700 0.042 0.000 2.631 28 S HA 0.201 4.671 4.470 -0.001 0.000 0.217 28 S C 0.958 175.589 174.600 0.050 0.000 0.958 28 S CA 0.249 58.475 58.200 0.043 0.000 0.920 28 S CB 0.036 63.255 63.200 0.033 0.000 0.776 28 S HN 0.558 nan 8.310 nan 0.000 0.517 29 A N 0.192 123.047 122.820 0.059 0.000 2.382 29 A HA 0.692 5.012 4.320 -0.001 0.000 0.228 29 A C 1.591 179.226 177.584 0.085 0.000 1.217 29 A CA 0.297 52.373 52.037 0.064 0.000 0.923 29 A CB -0.343 18.692 19.000 0.058 0.000 0.979 29 A HN 1.397 nan 8.150 nan 0.000 0.515 30 G N -1.173 107.692 108.800 0.108 0.000 2.194 30 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.236 30 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.236 30 G C 0.389 175.434 174.900 0.241 0.000 0.987 30 G CA 0.305 45.500 45.100 0.158 0.000 0.635 30 G HN 0.580 nan 8.290 nan 0.000 0.520 31 T N 1.231 115.890 114.554 0.176 0.000 2.897 31 T HA 0.519 4.868 4.350 -0.001 0.000 0.294 31 T C 0.052 174.804 174.700 0.087 0.000 1.004 31 T CA -0.008 62.197 62.100 0.174 0.000 1.106 31 T CB 1.869 70.801 68.868 0.106 0.000 0.949 31 T HN 0.701 nan 8.240 nan 0.000 0.520 32 L N 3.622 124.833 121.223 -0.020 0.000 2.261 32 L HA 0.383 4.722 4.340 -0.001 0.000 0.289 32 L C -0.010 176.764 176.870 -0.161 0.000 1.059 32 L CA -0.062 54.623 54.840 -0.258 0.000 0.816 32 L CB 0.329 41.946 42.059 -0.737 0.000 1.191 32 L HN 0.571 nan 8.230 nan 0.000 0.431 33 E N 4.975 125.113 120.200 -0.103 0.000 2.001 33 E HA 0.140 4.490 4.350 -0.001 0.000 0.279 33 E C 0.790 177.352 176.600 -0.064 0.000 1.045 33 E CA -0.073 56.297 56.400 -0.050 0.000 0.833 33 E CB 0.902 30.593 29.700 -0.016 0.000 1.077 33 E HN 0.768 nan 8.360 nan 0.000 0.397 34 L N 2.010 123.198 121.223 -0.058 0.000 2.056 34 L HA -0.066 4.273 4.340 -0.001 0.000 0.207 34 L C 1.228 178.075 176.870 -0.038 0.000 1.078 34 L CA 1.013 55.812 54.840 -0.068 0.000 0.749 34 L CB -0.212 41.801 42.059 -0.077 0.000 0.901 34 L HN 0.478 nan 8.230 nan 0.000 0.433 35 T N -2.220 112.343 114.554 0.016 0.000 2.918 35 T HA 0.691 5.040 4.350 -0.001 0.000 0.286 35 T C -0.132 174.590 174.700 0.036 0.000 1.026 35 T CA -0.809 61.307 62.100 0.026 0.000 1.031 35 T CB 2.047 70.958 68.868 0.072 0.000 1.046 35 T HN 0.112 nan 8.240 nan 0.000 0.479 36 A N 1.434 124.267 122.820 0.022 0.000 2.477 36 A HA 0.559 4.878 4.320 -0.001 0.000 0.246 36 A C -0.106 177.493 177.584 0.026 0.000 1.078 36 A CA -0.499 51.548 52.037 0.016 0.000 0.770 36 A CB -0.180 18.824 19.000 0.006 0.000 1.011 36 A HN 0.842 nan 8.150 nan 0.000 0.494 37 V N 2.535 122.461 119.914 0.020 0.000 2.482 37 V HA 0.510 4.630 4.120 -0.001 0.000 0.295 37 V C 0.789 176.892 176.094 0.015 0.000 1.026 37 V CA 0.060 62.373 62.300 0.022 0.000 0.856 37 V CB 0.671 32.509 31.823 0.025 0.000 1.001 37 V HN 1.238 nan 8.190 nan 0.000 0.424 38 A N 4.764 127.591 122.820 0.013 0.000 2.712 38 A HA 0.533 4.853 4.320 -0.001 0.000 0.211 38 A C 2.169 179.759 177.584 0.010 0.000 1.877 38 A CA 1.086 53.129 52.037 0.009 0.000 0.686 38 A CB -1.002 18.002 19.000 0.007 0.000 1.308 38 A HN 1.074 nan 8.150 nan 0.000 0.498 39 A N -1.880 120.945 122.820 0.008 0.000 1.859 39 A HA 0.231 4.550 4.320 -0.001 0.000 0.217 39 A C 1.817 179.407 177.584 0.011 0.000 1.198 39 A CA 2.777 54.819 52.037 0.008 0.000 0.629 39 A CB -0.949 18.055 19.000 0.006 0.000 0.830 39 A HN 1.924 nan 8.150 nan 0.000 0.446 40 G N -3.700 105.108 108.800 0.012 0.000 4.694 40 G HA2 0.497 4.456 3.960 -0.001 0.000 0.218 40 G HA3 0.497 4.456 3.960 -0.001 0.000 0.218 40 G C -0.082 174.827 174.900 0.014 0.000 0.652 40 G CA 0.505 45.614 45.100 0.015 0.000 0.904 40 G HN 1.176 nan 8.290 nan 0.000 0.667 41 A N 0.758 123.584 122.820 0.011 0.000 2.337 41 A HA 0.913 5.232 4.320 -0.001 0.000 0.329 41 A C -2.757 174.835 177.584 0.013 0.000 1.146 41 A CA -1.562 50.480 52.037 0.008 0.000 0.800 41 A CB 1.455 20.456 19.000 0.002 0.000 1.220 41 A HN 0.012 nan 8.150 nan 0.000 0.472 42 P HA 0.272 nan 4.420 nan 0.000 0.268 42 P C -0.617 176.696 177.300 0.022 0.000 1.208 42 P CA 0.012 63.129 63.100 0.027 0.000 0.777 42 P CB 0.627 32.344 31.700 0.029 0.000 0.875 43 V N 4.271 124.202 119.914 0.027 0.000 2.667 43 V HA 0.475 4.595 4.120 -0.001 0.000 0.308 43 V C -2.121 173.984 176.094 0.019 0.000 1.048 43 V CA -1.946 60.364 62.300 0.017 0.000 0.928 43 V CB 1.789 33.620 31.823 0.013 0.000 1.004 43 V HN 0.546 nan 8.190 nan 0.000 0.444 44 P HA 0.395 nan 4.420 nan 0.000 0.280 44 P C -0.330 176.969 177.300 -0.002 0.000 1.272 44 P CA -0.193 62.908 63.100 0.002 0.000 0.819 44 P CB 0.468 32.164 31.700 -0.007 0.000 1.122 45 D N -2.807 117.588 120.400 -0.008 0.000 3.059 45 D HA -0.138 4.501 4.640 -0.001 0.000 0.220 45 D C -0.154 176.141 176.300 -0.008 0.000 1.169 45 D CA 1.138 55.133 54.000 -0.008 0.000 0.902 45 D CB -1.320 39.477 40.800 -0.006 0.000 1.116 45 D HN 0.340 nan 8.370 nan 0.000 0.417 46 S N -0.264 115.431 115.700 -0.008 0.000 2.585 46 S HA 0.707 5.176 4.470 -0.001 0.000 0.277 46 S C -0.271 174.309 174.600 -0.034 0.000 1.241 46 S CA -0.581 57.610 58.200 -0.014 0.000 1.041 46 S CB 1.397 64.597 63.200 -0.001 0.000 0.987 46 S HN 0.298 nan 8.310 nan 0.000 0.512 47 L N 3.383 124.582 121.223 -0.040 0.000 2.455 47 L HA 0.818 5.157 4.340 -0.001 0.000 0.264 47 L C -0.471 176.363 176.870 -0.059 0.000 0.968 47 L CA -0.264 54.541 54.840 -0.058 0.000 0.827 47 L CB 1.883 43.912 42.059 -0.049 0.000 1.317 47 L HN 0.860 nan 8.230 nan 0.000 0.407 48 G N 3.927 112.683 108.800 -0.073 0.000 2.759 48 G HA2 0.649 4.608 3.960 -0.001 0.000 0.297 48 G HA3 0.649 4.608 3.960 -0.001 0.000 0.297 48 G C -1.941 172.925 174.900 -0.057 0.000 1.434 48 G CA -0.687 44.376 45.100 -0.063 0.000 0.980 48 G HN 0.549 nan 8.290 nan 0.000 0.531 49 R N -0.010 120.468 120.500 -0.037 0.000 2.771 49 R HA 0.814 5.153 4.340 -0.001 0.000 0.274 49 R C -1.040 175.261 176.300 0.002 0.000 0.987 49 R CA -1.018 55.087 56.100 0.008 0.000 0.908 49 R CB 2.681 33.001 30.300 0.033 0.000 1.213 49 R HN 0.808 nan 8.270 nan 0.000 0.468 50 A N 3.012 125.848 122.820 0.027 0.000 2.359 50 A HA 0.694 5.013 4.320 -0.001 0.000 0.303 50 A C -1.036 176.539 177.584 -0.015 0.000 1.066 50 A CA -0.659 51.371 52.037 -0.012 0.000 0.730 50 A CB 1.050 20.015 19.000 -0.058 0.000 1.211 50 A HN 0.551 nan 8.150 nan 0.000 0.439 51 L N 1.455 122.670 121.223 -0.013 0.000 2.354 51 L HA 0.460 4.799 4.340 -0.001 0.000 0.269 51 L C -0.685 176.226 176.870 0.069 0.000 1.005 51 L CA -0.944 53.879 54.840 -0.028 0.000 0.819 51 L CB 1.917 43.923 42.059 -0.088 0.000 1.311 51 L HN 0.787 nan 8.230 nan 0.000 0.423 52 Y N 1.016 121.324 120.300 0.012 0.000 2.359 52 Y HA 0.260 4.810 4.550 -0.001 0.000 0.330 52 Y C 1.077 176.894 175.900 -0.138 0.000 1.143 52 Y CA 0.234 58.264 58.100 -0.115 0.000 1.318 52 Y CB 1.711 39.931 38.460 -0.400 0.000 1.234 52 Y HN 0.735 nan 8.280 nan 0.000 0.522 53 A N 5.321 127.645 122.820 -0.828 0.000 1.892 53 A HA 0.016 4.335 4.320 -0.001 0.000 0.218 53 A C 1.223 178.564 177.584 -0.405 0.000 1.188 53 A CA 1.398 53.109 52.037 -0.542 0.000 0.631 53 A CB -1.198 17.502 19.000 -0.500 0.000 0.822 53 A HN 0.901 nan 8.150 nan 0.000 0.447 54 A N 0.151 122.672 122.820 -0.499 0.000 2.331 54 A HA 0.594 4.913 4.320 -0.001 0.000 0.283 54 A C -2.515 175.102 177.584 0.056 0.000 1.142 54 A CA -1.599 50.373 52.037 -0.109 0.000 0.812 54 A CB -0.007 19.014 19.000 0.035 0.000 1.074 54 A HN 0.243 nan 8.150 nan 0.000 0.497 55 P HA 0.360 nan 4.420 nan 0.000 0.272 55 P C -0.549 176.857 177.300 0.177 0.000 1.223 55 P CA -0.055 63.102 63.100 0.095 0.000 0.784 55 P CB 0.536 32.294 31.700 0.095 0.000 0.923 56 I N -1.370 119.292 120.570 0.154 0.000 2.493 56 I HA 0.389 4.558 4.170 -0.001 0.000 0.298 56 I C -0.438 175.764 176.117 0.142 0.000 0.998 56 I CA -0.660 60.745 61.300 0.175 0.000 1.137 56 I CB 1.460 39.537 38.000 0.128 0.000 1.310 56 I HN 0.321 nan 8.210 nan 0.000 0.445 57 H N 6.478 125.526 119.070 -0.037 0.000 3.015 57 H HA 0.290 4.845 4.556 -0.001 0.000 0.268 57 H C 0.517 175.713 175.328 -0.220 0.000 1.113 57 H CA -0.332 55.459 56.048 -0.428 0.000 1.479 57 H CB 0.915 30.444 29.762 -0.388 0.000 1.493 57 H HN 0.716 nan 8.280 nan 0.000 0.486 58 I N 5.658 126.212 120.570 -0.027 0.000 3.645 58 I HA -0.009 4.161 4.170 -0.001 0.000 0.300 58 I C 0.201 176.375 176.117 0.095 0.000 1.260 58 I CA 0.942 62.276 61.300 0.055 0.000 1.365 58 I CB -0.293 37.756 38.000 0.082 0.000 1.077 58 I HN 0.758 nan 8.210 nan 0.000 0.439 59 H N -0.251 118.775 119.070 -0.072 0.000 2.987 59 H HA 0.186 4.741 4.556 -0.001 0.000 0.316 59 H C -1.628 173.619 175.328 -0.136 0.000 1.380 59 H CA -0.534 55.454 56.048 -0.099 0.000 1.160 59 H CB 1.144 30.908 29.762 0.003 0.000 1.865 59 H HN 0.013 nan 8.280 nan 0.000 0.521 60 D N 1.189 121.596 120.400 0.012 0.000 2.804 60 D HA 0.140 4.779 4.640 -0.001 0.000 0.308 60 D C 0.006 176.426 176.300 0.201 0.000 1.371 60 D CA -0.394 53.632 54.000 0.043 0.000 0.823 60 D CB -0.201 40.569 40.800 -0.051 0.000 1.126 60 D HN 0.651 nan 8.370 nan 0.000 0.467 61 N N -0.289 118.699 118.700 0.481 0.000 1.710 61 N HA -0.250 4.489 4.740 -0.001 0.000 0.213 61 N C 1.335 176.932 175.510 0.145 0.000 1.023 61 N CA 3.207 56.429 53.050 0.287 0.000 4.075 61 N CB -1.665 36.926 38.487 0.174 0.000 0.686 61 N HN 0.532 nan 8.380 nan 0.000 0.276 62 T N -2.903 111.717 114.554 0.111 0.000 3.044 62 T HA 0.327 4.676 4.350 -0.001 0.000 0.250 62 T C 0.489 175.218 174.700 0.049 0.000 1.081 62 T CA 1.155 63.292 62.100 0.062 0.000 1.040 62 T CB 0.390 69.286 68.868 0.047 0.000 0.962 62 T HN 0.312 nan 8.240 nan 0.000 0.506 63 T N 1.486 116.077 114.554 0.061 0.000 2.909 63 T HA 0.675 5.024 4.350 -0.001 0.000 0.299 63 T C -1.063 173.679 174.700 0.070 0.000 1.073 63 T CA -0.697 61.428 62.100 0.042 0.000 0.999 63 T CB 2.138 71.015 68.868 0.015 0.000 1.098 63 T HN 0.165 nan 8.240 nan 0.000 0.477 64 L N 1.601 122.871 121.223 0.078 0.000 2.334 64 L HA 0.828 5.167 4.340 -0.001 0.000 0.272 64 L C 0.398 177.350 176.870 0.136 0.000 1.020 64 L CA -0.990 53.935 54.840 0.142 0.000 0.812 64 L CB 1.429 43.603 42.059 0.192 0.000 1.264 64 L HN 0.791 nan 8.230 nan 0.000 0.439 65 A N 1.373 124.305 122.820 0.187 0.000 2.279 65 A HA 0.732 5.051 4.320 -0.001 0.000 0.303 65 A C -0.311 177.430 177.584 0.261 0.000 1.108 65 A CA -0.346 51.794 52.037 0.173 0.000 0.830 65 A CB 0.989 20.087 19.000 0.162 0.000 1.106 65 A HN 0.624 nan 8.150 nan 0.000 0.493 66 S N -0.351 115.450 115.700 0.167 0.000 2.608 66 S HA 0.801 5.270 4.470 -0.001 0.000 0.291 66 S C -0.814 173.898 174.600 0.185 0.000 1.146 66 S CA -0.225 58.050 58.200 0.125 0.000 1.043 66 S CB 0.787 63.982 63.200 -0.009 0.000 1.037 66 S HN 0.909 nan 8.310 nan 0.000 0.520 67 F N -1.060 118.922 119.950 0.054 0.000 2.668 67 F HA 0.800 5.327 4.527 -0.001 0.000 0.309 67 F C -0.932 174.782 175.800 -0.143 0.000 1.117 67 F CA -0.678 57.248 58.000 -0.124 0.000 0.951 67 F CB 1.100 40.016 39.000 -0.139 0.000 1.323 67 F HN 0.368 nan 8.300 nan 0.000 0.451 68 T N 1.248 115.788 114.554 -0.022 0.000 2.916 68 T HA 0.646 4.995 4.350 -0.001 0.000 0.298 68 T C -1.307 173.333 174.700 -0.099 0.000 1.031 68 T CA -0.668 61.395 62.100 -0.061 0.000 0.993 68 T CB 1.841 70.638 68.868 -0.118 0.000 1.045 68 T HN 0.944 nan 8.240 nan 0.000 0.454 69 T N 1.461 116.038 114.554 0.040 0.000 2.956 69 T HA 0.659 5.009 4.350 -0.001 0.000 0.312 69 T C -1.432 173.376 174.700 0.180 0.000 1.151 69 T CA -0.435 61.738 62.100 0.123 0.000 1.024 69 T CB 1.151 70.183 68.868 0.274 0.000 1.140 69 T HN 0.491 nan 8.240 nan 0.000 0.473 70 S N 3.264 119.137 115.700 0.288 0.000 2.538 70 S HA 0.880 5.350 4.470 -0.001 0.000 0.288 70 S C -1.226 173.692 174.600 0.530 0.000 1.108 70 S CA -0.724 57.619 58.200 0.238 0.000 0.971 70 S CB 0.780 64.051 63.200 0.117 0.000 1.041 70 S HN 0.683 nan 8.310 nan 0.000 0.483 71 F N -0.881 119.236 119.950 0.278 0.000 2.685 71 F HA 0.904 5.430 4.527 -0.001 0.000 0.315 71 F C -0.656 175.225 175.800 0.135 0.000 1.126 71 F CA -0.934 57.256 58.000 0.317 0.000 0.950 71 F CB 1.239 40.484 39.000 0.409 0.000 1.360 71 F HN 0.356 nan 8.300 nan 0.000 0.469 72 S N 1.096 116.986 115.700 0.316 0.000 2.571 72 S HA 0.739 5.209 4.470 -0.001 0.000 0.284 72 S C -1.320 173.373 174.600 0.155 0.000 1.128 72 S CA -0.644 57.581 58.200 0.042 0.000 0.970 72 S CB 1.458 64.660 63.200 0.002 0.000 1.039 72 S HN 0.732 nan 8.310 nan 0.000 0.485 73 F N 0.574 120.534 119.950 0.016 0.000 2.654 73 F HA 0.988 5.514 4.527 -0.001 0.000 0.334 73 F C -1.183 174.621 175.800 0.006 0.000 1.078 73 F CA -1.241 56.768 58.000 0.015 0.000 0.986 73 F CB 0.784 39.793 39.000 0.014 0.000 1.362 73 F HN 0.285 nan 8.300 nan 0.000 0.498 74 V N 2.074 122.213 119.914 0.374 0.000 2.851 74 V HA 0.460 4.579 4.120 -0.001 0.000 0.307 74 V C -0.791 175.461 176.094 0.263 0.000 1.129 74 V CA -0.841 61.613 62.300 0.256 0.000 0.932 74 V CB 1.984 33.889 31.823 0.138 0.000 1.024 74 V HN 0.841 nan 8.190 nan 0.000 0.426 75 M N 3.712 123.453 119.600 0.235 0.000 2.253 75 M HA 0.802 5.281 4.480 -0.001 0.000 0.314 75 M C -0.301 176.180 176.300 0.302 0.000 1.019 75 M CA -0.439 54.968 55.300 0.178 0.000 0.932 75 M CB 2.107 34.791 32.600 0.141 0.000 1.606 75 M HN 0.760 nan 8.290 nan 0.000 0.430 76 A N 2.700 125.639 122.820 0.198 0.000 2.337 76 A HA 1.014 5.334 4.320 -0.001 0.000 0.331 76 A C -1.009 176.609 177.584 0.056 0.000 1.137 76 A CA -0.621 51.519 52.037 0.171 0.000 0.807 76 A CB 1.429 20.483 19.000 0.090 0.000 1.250 76 A HN 0.903 nan 8.150 nan 0.000 0.468 77 A N 2.011 124.788 122.820 -0.071 0.000 2.437 77 A HA 0.718 5.038 4.320 -0.001 0.000 0.293 77 A C -1.884 175.612 177.584 -0.147 0.000 1.038 77 A CA -1.089 50.825 52.037 -0.205 0.000 0.708 77 A CB 0.808 19.483 19.000 -0.543 0.000 1.251 77 A HN 0.576 nan 8.150 nan 0.000 0.409 78 P HA -0.009 nan 4.420 nan 0.000 0.216 78 P C 0.541 177.791 177.300 -0.084 0.000 1.150 78 P CA 1.715 64.775 63.100 -0.067 0.000 0.837 78 P CB 0.289 31.962 31.700 -0.046 0.000 0.786 79 A N -0.521 122.230 122.820 -0.116 0.000 2.466 79 A HA 0.617 4.936 4.320 -0.001 0.000 0.291 79 A C 1.008 178.480 177.584 -0.187 0.000 1.234 79 A CA -0.092 51.876 52.037 -0.115 0.000 0.752 79 A CB 1.106 20.062 19.000 -0.072 0.000 1.153 79 A HN 0.068 nan 8.150 nan 0.000 0.458 80 A N 1.561 124.250 122.820 -0.219 0.000 2.259 80 A HA 0.246 4.565 4.320 -0.001 0.000 0.212 80 A C 1.744 179.223 177.584 -0.176 0.000 1.178 80 A CA 1.976 53.821 52.037 -0.320 0.000 0.734 80 A CB -0.129 18.753 19.000 -0.197 0.000 0.774 80 A HN 1.629 nan 8.150 nan 0.000 0.481 81 A N -1.437 121.320 122.820 -0.105 0.000 2.167 81 A HA 0.642 4.961 4.320 -0.001 0.000 0.208 81 A C 1.198 178.764 177.584 -0.030 0.000 1.198 81 A CA 0.772 52.779 52.037 -0.050 0.000 0.863 81 A CB 0.025 19.005 19.000 -0.034 0.000 0.904 81 A HN 1.031 nan 8.150 nan 0.000 0.484 82 A N 0.960 123.757 122.820 -0.038 0.000 2.508 82 A HA 0.589 4.908 4.320 -0.001 0.000 0.336 82 A C -0.287 177.301 177.584 0.006 0.000 1.360 82 A CA -0.137 51.903 52.037 0.005 0.000 0.841 82 A CB -0.225 18.776 19.000 0.002 0.000 1.136 82 A HN 1.164 nan 8.150 nan 0.000 0.489 83 V N -1.391 118.558 119.914 0.060 0.000 3.007 83 V HA 1.047 5.166 4.120 -0.001 0.000 0.311 83 V C -0.305 175.898 176.094 0.181 0.000 1.120 83 V CA -0.363 61.980 62.300 0.072 0.000 0.980 83 V CB 1.197 33.038 31.823 0.030 0.000 1.033 83 V HN 2.048 nan 8.190 nan 0.000 0.429 84 A N 1.221 124.139 122.820 0.163 0.000 2.583 84 A HA 0.703 5.022 4.320 -0.001 0.000 0.292 84 A C -0.542 177.175 177.584 0.222 0.000 1.045 84 A CA 0.023 52.169 52.037 0.182 0.000 0.672 84 A CB 1.484 20.497 19.000 0.021 0.000 1.283 84 A HN 0.828 nan 8.150 nan 0.000 0.419 85 D N -0.334 120.196 120.400 0.216 0.000 2.479 85 D HA 0.418 5.057 4.640 -0.001 0.000 0.221 85 D C 0.754 177.183 176.300 0.214 0.000 1.104 85 D CA 1.535 55.633 54.000 0.163 0.000 0.849 85 D CB 1.383 42.213 40.800 0.051 0.000 1.072 85 D HN 1.500 nan 8.370 nan 0.000 0.502 86 G N 0.941 109.928 108.800 0.312 0.000 2.353 86 G HA2 0.220 4.179 3.960 -0.001 0.000 0.424 86 G HA3 0.220 4.179 3.960 -0.001 0.000 0.424 86 G C -1.738 173.218 174.900 0.092 0.000 1.320 86 G CA -0.545 44.731 45.100 0.293 0.000 0.995 86 G HN 0.158 nan 8.290 nan 0.000 0.580 87 L N -2.627 118.695 121.223 0.166 0.000 2.359 87 L HA 1.106 5.445 4.340 -0.001 0.000 0.256 87 L C 0.004 177.014 176.870 0.234 0.000 1.026 87 L CA -0.595 54.307 54.840 0.103 0.000 0.828 87 L CB 1.758 43.849 42.059 0.053 0.000 1.406 87 L HN 2.343 nan 8.230 nan 0.000 0.413 88 A N 0.943 123.903 122.820 0.234 0.000 2.515 88 A HA 0.783 5.102 4.320 -0.001 0.000 0.298 88 A C -1.673 176.132 177.584 0.369 0.000 1.059 88 A CA -0.396 51.821 52.037 0.300 0.000 0.698 88 A CB 1.220 20.306 19.000 0.144 0.000 1.289 88 A HN 0.876 nan 8.150 nan 0.000 0.404 89 F N 2.503 122.600 119.950 0.244 0.000 2.422 89 F HA 0.796 5.323 4.527 -0.001 0.000 0.333 89 F C -0.764 175.130 175.800 0.156 0.000 1.095 89 F CA -0.962 57.024 58.000 -0.023 0.000 1.038 89 F CB 0.979 39.974 39.000 -0.008 0.000 1.156 89 F HN 0.655 nan 8.300 nan 0.000 0.483 90 F N 4.108 123.490 119.950 -0.947 0.000 2.664 90 F HA 0.842 5.369 4.527 -0.001 0.000 0.317 90 F C -2.468 172.922 175.800 -0.683 0.000 1.108 90 F CA -1.782 55.867 58.000 -0.584 0.000 0.957 90 F CB 1.027 39.830 39.000 -0.327 0.000 1.365 90 F HN 0.301 nan 8.300 nan 0.000 0.475 91 L N 2.072 123.132 121.223 -0.271 0.000 2.386 91 L HA 0.992 5.332 4.340 -0.001 0.000 0.271 91 L C -0.272 176.578 176.870 -0.032 0.000 0.993 91 L CA -0.511 54.158 54.840 -0.285 0.000 0.819 91 L CB 1.601 43.581 42.059 -0.131 0.000 1.294 91 L HN 1.184 nan 8.230 nan 0.000 0.414 92 A N 2.557 125.337 122.820 -0.066 0.000 2.540 92 A HA 0.888 5.208 4.320 -0.001 0.000 0.291 92 A C -3.048 174.542 177.584 0.010 0.000 1.083 92 A CA -1.270 50.798 52.037 0.053 0.000 0.650 92 A CB 1.024 20.140 19.000 0.192 0.000 1.292 92 A HN 0.401 nan 8.150 nan 0.000 0.435 93 P HA 0.238 nan 4.420 nan 0.000 0.269 93 P C -2.024 175.278 177.300 0.003 0.000 1.215 93 P CA -0.782 62.333 63.100 0.024 0.000 0.780 93 P CB 0.197 31.915 31.700 0.029 0.000 0.898 94 P HA -0.178 nan 4.420 nan 0.000 0.218 94 P C 0.541 177.823 177.300 -0.029 0.000 1.146 94 P CA 1.567 64.653 63.100 -0.024 0.000 0.813 94 P CB -0.226 31.458 31.700 -0.026 0.000 0.778 95 D N -2.543 117.845 120.400 -0.020 0.000 2.358 95 D HA -0.003 4.637 4.640 -0.001 0.000 0.224 95 D C 0.189 176.480 176.300 -0.014 0.000 1.123 95 D CA -0.042 53.944 54.000 -0.023 0.000 0.833 95 D CB -1.202 39.584 40.800 -0.025 0.000 0.946 95 D HN -0.026 nan 8.370 nan 0.000 0.505 96 T N 0.780 115.335 114.554 0.001 0.000 2.908 96 T HA 0.001 4.350 4.350 -0.001 0.000 0.301 96 T C -0.106 174.594 174.700 0.000 0.000 1.019 96 T CA 0.193 62.303 62.100 0.017 0.000 1.152 96 T CB 0.415 69.333 68.868 0.084 0.000 0.966 96 T HN 0.042 nan 8.240 nan 0.000 0.540 97 Q N 4.402 124.188 119.800 -0.023 0.000 2.387 97 Q HA 0.431 4.770 4.340 -0.001 0.000 0.273 97 Q C -2.475 173.482 176.000 -0.072 0.000 1.089 97 Q CA -2.391 53.389 55.803 -0.039 0.000 0.824 97 Q CB 1.505 30.220 28.738 -0.039 0.000 1.367 97 Q HN 0.506 nan 8.270 nan 0.000 0.443 98 P HA -0.058 nan 4.420 nan 0.000 0.264 98 P C -0.096 177.136 177.300 -0.114 0.000 1.179 98 P CA 0.466 63.501 63.100 -0.108 0.000 0.763 98 P CB 0.714 32.367 31.700 -0.078 0.000 0.806 99 Q N 1.320 121.031 119.800 -0.149 0.000 3.036 99 Q HA 0.607 4.946 4.340 -0.001 0.000 0.195 99 Q C 0.028 175.970 176.000 -0.096 0.000 1.139 99 Q CA -0.645 55.081 55.803 -0.129 0.000 0.544 99 Q CB -0.299 28.334 28.738 -0.175 0.000 4.824 99 Q HN 0.451 nan 8.270 nan 0.000 0.325 100 A N 0.937 123.696 122.820 -0.102 0.000 2.340 100 A HA 0.441 4.760 4.320 -0.001 0.000 0.268 100 A C 0.490 178.119 177.584 0.075 0.000 1.100 100 A CA -0.308 51.702 52.037 -0.045 0.000 0.803 100 A CB 0.316 19.215 19.000 -0.168 0.000 1.043 100 A HN 0.558 nan 8.150 nan 0.000 0.488 101 R N 1.517 122.072 120.500 0.092 0.000 2.568 101 R HA 0.704 5.043 4.340 -0.001 0.000 0.206 101 R C 1.077 177.478 176.300 0.168 0.000 1.178 101 R CA -0.080 56.076 56.100 0.093 0.000 1.040 101 R CB -0.932 29.386 30.300 0.030 0.000 1.562 101 R HN 1.664 nan 8.270 nan 0.000 0.512 102 G N -0.542 108.303 108.800 0.075 0.000 2.651 102 G HA2 -0.414 3.545 3.960 -0.001 0.000 0.315 102 G HA3 -0.414 3.545 3.960 -0.001 0.000 0.315 102 G C 1.019 175.947 174.900 0.047 0.000 1.258 102 G CA 0.630 45.752 45.100 0.036 0.000 1.002 102 G HN 0.856 nan 8.290 nan 0.000 0.551 103 G N -0.914 107.892 108.800 0.010 0.000 2.535 103 G HA2 0.156 4.115 3.960 -0.001 0.000 0.218 103 G HA3 0.156 4.115 3.960 -0.001 0.000 0.218 103 G C 1.376 176.301 174.900 0.042 0.000 1.122 103 G CA 1.486 46.602 45.100 0.025 0.000 0.769 103 G HN 0.467 nan 8.290 nan 0.000 0.549 104 F N -0.438 119.634 119.950 0.204 0.000 2.765 104 F HA 0.366 4.892 4.527 -0.001 0.000 0.302 104 F C 1.534 177.361 175.800 0.045 0.000 1.111 104 F CA -0.273 57.797 58.000 0.117 0.000 1.359 104 F CB 0.160 39.196 39.000 0.059 0.000 1.097 104 F HN -0.088 nan 8.300 nan 0.000 0.577 105 L N -0.153 121.154 121.223 0.141 0.000 4.813 105 L HA -0.332 4.007 4.340 -0.001 0.000 0.434 105 L C 1.409 178.222 176.870 -0.095 0.000 1.106 105 L CA 0.635 55.480 54.840 0.009 0.000 0.991 105 L CB -2.286 39.781 42.059 0.014 0.000 2.005 105 L HN 0.468 nan 8.230 nan 0.000 0.817 106 G N -0.659 108.099 108.800 -0.069 0.000 2.143 106 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.248 106 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.248 106 G C 0.498 175.177 174.900 -0.368 0.000 0.991 106 G CA 0.462 45.457 45.100 -0.175 0.000 0.689 106 G HN 0.421 nan 8.290 nan 0.000 0.522 107 L N -2.328 118.615 121.223 -0.467 0.000 2.642 107 L HA 0.508 4.847 4.340 -0.001 0.000 0.233 107 L C 0.781 176.788 176.870 -1.439 0.000 1.077 107 L CA 0.107 54.343 54.840 -1.007 0.000 0.879 107 L CB 0.170 41.516 42.059 -1.189 0.000 1.151 107 L HN 0.180 nan 8.230 nan 0.000 0.495 108 F N -1.611 118.144 119.950 -0.324 0.000 2.675 108 F HA 0.640 5.166 4.527 -0.001 0.000 0.324 108 F C 0.650 176.252 175.800 -0.331 0.000 1.106 108 F CA -0.746 56.997 58.000 -0.429 0.000 0.970 108 F CB 1.343 39.972 39.000 -0.617 0.000 1.385 108 F HN -0.376 nan 8.300 nan 0.000 0.489 109 A N -0.465 122.309 122.820 -0.078 0.000 2.382 109 A HA 0.465 4.784 4.320 -0.001 0.000 0.228 109 A C -0.566 176.648 177.584 -0.617 0.000 1.217 109 A CA 0.703 52.548 52.037 -0.321 0.000 0.923 109 A CB -0.368 18.584 19.000 -0.080 0.000 0.979 109 A HN 0.820 nan 8.150 nan 0.000 0.515 110 D N -2.281 117.783 120.400 -0.560 0.000 2.809 110 D HA 0.075 4.715 4.640 -0.001 0.000 0.336 110 D C 0.289 176.595 176.300 0.011 0.000 1.367 110 D CA -0.184 53.594 54.000 -0.369 0.000 0.815 110 D CB -0.241 40.484 40.800 -0.125 0.000 1.381 110 D HN -0.023 nan 8.370 nan 0.000 0.471 111 R N 0.026 120.581 120.500 0.092 0.000 2.317 111 R HA 0.588 4.927 4.340 -0.001 0.000 0.208 111 R C 0.306 176.562 176.300 -0.073 0.000 0.914 111 R CA -0.000 56.050 56.100 -0.082 0.000 1.060 111 R CB -0.014 30.250 30.300 -0.059 0.000 1.015 111 R HN 0.378 nan 8.270 nan 0.000 0.498 112 A N 1.866 124.690 122.820 0.006 0.000 2.351 112 A HA 0.071 4.391 4.320 -0.001 0.000 0.257 112 A C -0.694 176.931 177.584 0.068 0.000 1.087 112 A CA -0.481 51.579 52.037 0.038 0.000 0.798 112 A CB 0.131 19.157 19.000 0.043 0.000 1.033 112 A HN 0.492 nan 8.150 nan 0.000 0.488 113 H N 1.334 120.398 119.070 -0.009 0.000 2.580 113 H HA 0.345 4.900 4.556 -0.001 0.000 0.322 113 H C -1.590 173.774 175.328 0.060 0.000 1.082 113 H CA 0.122 56.180 56.048 0.016 0.000 1.383 113 H CB 0.994 30.748 29.762 -0.012 0.000 1.450 113 H HN 0.619 nan 8.280 nan 0.000 0.505 114 D N 3.510 123.689 120.400 -0.368 0.000 2.602 114 D HA 0.222 4.862 4.640 -0.001 0.000 0.245 114 D C 0.675 176.785 176.300 -0.316 0.000 1.325 114 D CA -0.168 53.648 54.000 -0.306 0.000 0.952 114 D CB 1.484 42.081 40.800 -0.339 0.000 1.317 114 D HN 0.690 nan 8.370 nan 0.000 0.577 115 A N 2.537 125.204 122.820 -0.255 0.000 2.084 115 A HA -0.182 4.137 4.320 -0.001 0.000 0.221 115 A C 1.887 179.431 177.584 -0.068 0.000 1.161 115 A CA 2.141 54.109 52.037 -0.115 0.000 0.653 115 A CB -0.372 18.614 19.000 -0.023 0.000 0.802 115 A HN 0.561 nan 8.150 nan 0.000 0.457 116 S N -2.100 113.519 115.700 -0.135 0.000 2.561 116 S HA -0.051 4.418 4.470 -0.001 0.000 0.225 116 S C 1.587 176.131 174.600 -0.094 0.000 0.977 116 S CA 0.683 58.810 58.200 -0.122 0.000 0.926 116 S CB -0.689 62.414 63.200 -0.162 0.000 0.769 116 S HN 0.522 nan 8.310 nan 0.000 0.533 117 Y N 1.551 121.840 120.300 -0.018 0.000 2.242 117 Y HA 0.088 4.637 4.550 -0.001 0.000 0.291 117 Y C 1.547 177.452 175.900 0.008 0.000 1.137 117 Y CA 0.919 59.022 58.100 0.004 0.000 1.181 117 Y CB -0.761 37.759 38.460 0.101 0.000 0.989 117 Y HN 0.329 nan 8.280 nan 0.000 0.527 118 Q N 0.022 119.930 119.800 0.179 0.000 2.457 118 Q HA -0.200 4.139 4.340 -0.001 0.000 0.283 118 Q C -0.649 175.435 176.000 0.139 0.000 1.234 118 Q CA 0.842 56.723 55.803 0.129 0.000 0.877 118 Q CB -1.800 26.992 28.738 0.091 0.000 1.250 118 Q HN 0.224 nan 8.270 nan 0.000 0.481 119 T N -0.267 114.393 114.554 0.176 0.000 2.829 119 T HA 0.611 4.960 4.350 -0.001 0.000 0.280 119 T C -0.420 174.382 174.700 0.171 0.000 0.999 119 T CA -0.557 61.627 62.100 0.139 0.000 0.983 119 T CB 1.949 70.825 68.868 0.014 0.000 0.968 119 T HN 0.018 nan 8.240 nan 0.000 0.446 120 V N 2.551 122.560 119.914 0.158 0.000 2.444 120 V HA 0.840 4.959 4.120 -0.001 0.000 0.294 120 V C -0.229 175.981 176.094 0.194 0.000 1.022 120 V CA -0.641 61.762 62.300 0.173 0.000 0.850 120 V CB 1.356 33.271 31.823 0.153 0.000 0.992 120 V HN 1.096 nan 8.190 nan 0.000 0.426 121 A N 4.490 127.434 122.820 0.207 0.000 2.454 121 A HA 0.930 5.249 4.320 -0.001 0.000 0.302 121 A C -1.248 176.461 177.584 0.207 0.000 1.079 121 A CA -0.611 51.557 52.037 0.218 0.000 0.731 121 A CB 2.182 21.281 19.000 0.165 0.000 1.299 121 A HN 0.619 nan 8.150 nan 0.000 0.413 122 V N 2.358 122.419 119.914 0.245 0.000 2.409 122 V HA 0.463 4.582 4.120 -0.001 0.000 0.291 122 V C -0.225 175.886 176.094 0.028 0.000 1.020 122 V CA -0.388 61.995 62.300 0.138 0.000 0.848 122 V CB 1.176 33.139 31.823 0.234 0.000 0.990 122 V HN 1.017 nan 8.190 nan 0.000 0.430 123 E N 4.028 124.139 120.200 -0.148 0.000 2.227 123 E HA 0.679 5.029 4.350 -0.001 0.000 0.268 123 E C -1.666 174.641 176.600 -0.488 0.000 0.907 123 E CA -0.794 55.511 56.400 -0.159 0.000 0.786 123 E CB 2.066 31.770 29.700 0.008 0.000 1.191 123 E HN 0.411 nan 8.360 nan 0.000 0.411 124 F N 1.644 121.649 119.950 0.091 0.000 2.359 124 F HA 0.234 4.760 4.527 -0.001 0.000 0.370 124 F C -0.230 175.634 175.800 0.107 0.000 1.077 124 F CA -0.901 57.164 58.000 0.108 0.000 1.136 124 F CB 1.166 40.196 39.000 0.049 0.000 1.387 124 F HN 0.431 nan 8.300 nan 0.000 0.468 125 D N 1.922 122.355 120.400 0.055 0.000 2.317 125 D HA 0.155 4.795 4.640 -0.001 0.000 0.234 125 D C 0.843 177.108 176.300 -0.058 0.000 1.112 125 D CA -0.014 53.929 54.000 -0.095 0.000 0.840 125 D CB 1.490 41.997 40.800 -0.488 0.000 1.078 125 D HN 0.558 nan 8.370 nan 0.000 0.486 126 T N 0.896 115.517 114.554 0.111 0.000 3.092 126 T HA 0.140 4.489 4.350 -0.001 0.000 0.258 126 T C 0.112 174.909 174.700 0.161 0.000 1.031 126 T CA -0.338 61.843 62.100 0.134 0.000 0.925 126 T CB -0.266 68.735 68.868 0.220 0.000 1.036 126 T HN 0.321 nan 8.240 nan 0.000 0.544 127 Y N 1.211 121.528 120.300 0.029 0.000 2.331 127 Y HA 0.567 5.117 4.550 -0.001 0.000 0.326 127 Y C -0.682 175.188 175.900 -0.049 0.000 1.020 127 Y CA -1.184 56.912 58.100 -0.007 0.000 1.136 127 Y CB 1.972 40.422 38.460 -0.017 0.000 1.157 127 Y HN -0.020 nan 8.280 nan 0.000 0.444 128 S N 5.910 121.240 115.700 -0.617 0.000 2.503 128 S HA 0.146 4.616 4.470 -0.001 0.000 0.317 128 S C -0.233 174.069 174.600 -0.497 0.000 1.162 128 S CA -0.079 57.851 58.200 -0.449 0.000 1.124 128 S CB -0.798 62.152 63.200 -0.417 0.000 1.207 128 S HN 0.738 nan 8.310 nan 0.000 0.538 129 N N 1.437 119.877 118.700 -0.433 0.000 2.413 129 N HA 0.400 5.139 4.740 -0.001 0.000 0.266 129 N C 1.288 176.364 175.510 -0.724 0.000 1.238 129 N CA -0.253 52.365 53.050 -0.720 0.000 0.972 129 N CB 0.286 37.805 38.487 -1.614 0.000 1.210 129 N HN 0.492 nan 8.380 nan 0.000 0.547 130 A N -0.057 122.355 122.820 -0.680 0.000 2.186 130 A HA -0.128 4.191 4.320 -0.001 0.000 0.219 130 A C 0.822 178.309 177.584 -0.163 0.000 1.159 130 A CA 1.210 53.055 52.037 -0.320 0.000 0.680 130 A CB -0.827 18.077 19.000 -0.159 0.000 0.787 130 A HN 0.900 nan 8.150 nan 0.000 0.467 131 W N -1.348 119.911 121.300 -0.068 0.000 3.008 131 W HA 0.487 5.146 4.660 -0.001 0.000 0.355 131 W C -0.994 175.459 176.519 -0.109 0.000 1.095 131 W CA -1.074 56.225 57.345 -0.076 0.000 1.738 131 W CB -0.118 29.301 29.460 -0.068 0.000 1.091 131 W HN -0.083 nan 8.180 nan 0.000 0.574 132 D N 2.458 122.759 120.400 -0.166 0.000 2.228 132 D HA 0.308 4.947 4.640 -0.001 0.000 0.247 132 D C -2.097 173.994 176.300 -0.348 0.000 0.995 132 D CA -1.634 52.234 54.000 -0.220 0.000 0.903 132 D CB 1.529 42.207 40.800 -0.203 0.000 1.205 132 D HN -0.221 nan 8.370 nan 0.000 0.459 133 P HA 0.158 nan 4.420 nan 0.000 0.274 133 P C -0.481 176.395 177.300 -0.707 0.000 1.237 133 P CA -0.302 62.394 63.100 -0.674 0.000 0.793 133 P CB 0.707 31.787 31.700 -1.034 0.000 0.977 134 N N 0.854 119.243 118.700 -0.519 0.000 3.111 134 N HA 0.108 4.848 4.740 -0.001 0.000 0.302 134 N C -0.868 174.556 175.510 -0.143 0.000 1.317 134 N CA -0.126 52.755 53.050 -0.280 0.000 1.151 134 N CB -0.747 37.673 38.487 -0.112 0.000 1.456 134 N HN 0.404 nan 8.380 nan 0.000 0.547 135 Y N -4.613 115.666 120.300 -0.035 0.000 2.604 135 Y HA 0.341 4.890 4.550 -0.001 0.000 0.331 135 Y C -0.242 175.725 175.900 0.112 0.000 1.158 135 Y CA -1.590 56.510 58.100 -0.001 0.000 1.056 135 Y CB 0.084 38.538 38.460 -0.011 0.000 1.330 135 Y HN -0.234 nan 8.280 nan 0.000 0.457 136 T N 4.343 119.011 114.554 0.190 0.000 2.946 136 T HA 0.292 4.641 4.350 -0.001 0.000 0.312 136 T C -0.481 174.358 174.700 0.231 0.000 1.066 136 T CA 0.701 62.830 62.100 0.048 0.000 1.138 136 T CB -0.409 68.291 68.868 -0.279 0.000 1.014 136 T HN 0.905 nan 8.240 nan 0.000 0.544 137 H N -0.203 119.017 119.070 0.249 0.000 3.014 137 H HA 0.490 5.045 4.556 -0.001 0.000 0.337 137 H C -1.569 174.046 175.328 0.478 0.000 1.320 137 H CA -1.199 55.118 56.048 0.450 0.000 1.128 137 H CB 0.570 30.484 29.762 0.253 0.000 1.862 137 H HN 0.448 nan 8.280 nan 0.000 0.536 138 I N 0.989 121.785 120.570 0.377 0.000 2.392 138 I HA 0.567 4.736 4.170 -0.001 0.000 0.295 138 I C 0.461 176.641 176.117 0.105 0.000 0.985 138 I CA -0.395 60.907 61.300 0.003 0.000 1.221 138 I CB 1.922 39.835 38.000 -0.145 0.000 1.366 138 I HN 0.779 nan 8.210 nan 0.000 0.467 139 G N 6.437 115.250 108.800 0.022 0.000 2.667 139 G HA2 0.620 4.580 3.960 -0.001 0.000 0.298 139 G HA3 0.620 4.580 3.960 -0.001 0.000 0.298 139 G C -1.071 173.856 174.900 0.045 0.000 1.377 139 G CA -0.482 44.680 45.100 0.103 0.000 0.964 139 G HN 0.315 nan 8.290 nan 0.000 0.493 140 I N 1.865 122.478 120.570 0.071 0.000 2.315 140 I HA 0.284 4.453 4.170 -0.001 0.000 0.291 140 I C -0.936 175.235 176.117 0.090 0.000 1.006 140 I CA -0.651 60.701 61.300 0.087 0.000 1.265 140 I CB 1.480 39.537 38.000 0.095 0.000 1.387 140 I HN 0.283 nan 8.210 nan 0.000 0.475 141 D N 4.990 125.455 120.400 0.108 0.000 2.349 141 D HA 0.277 4.916 4.640 -0.001 0.000 0.232 141 D C -0.118 176.263 176.300 0.135 0.000 1.071 141 D CA -0.137 53.921 54.000 0.096 0.000 0.832 141 D CB 1.747 42.615 40.800 0.114 0.000 1.086 141 D HN 0.337 nan 8.370 nan 0.000 0.504 142 T N 3.031 117.658 114.554 0.121 0.000 2.929 142 T HA 0.172 4.521 4.350 -0.001 0.000 0.331 142 T C 0.286 175.103 174.700 0.195 0.000 1.120 142 T CA -0.566 61.632 62.100 0.163 0.000 0.973 142 T CB -0.047 68.915 68.868 0.157 0.000 1.036 142 T HN 0.259 nan 8.240 nan 0.000 0.502 143 N N 1.693 120.514 118.700 0.201 0.000 2.815 143 N HA -0.118 4.622 4.740 -0.001 0.000 0.248 143 N C 0.077 175.574 175.510 -0.021 0.000 1.110 143 N CA 1.417 54.578 53.050 0.184 0.000 0.699 143 N CB -1.195 37.296 38.487 0.007 0.000 1.040 143 N HN 1.021 nan 8.380 nan 0.000 0.555 144 G N -1.082 107.423 108.800 -0.491 0.000 2.377 144 G HA2 0.381 4.340 3.960 -0.001 0.000 0.297 144 G HA3 0.381 4.340 3.960 -0.001 0.000 0.297 144 G C 0.360 174.488 174.900 -1.287 0.000 1.547 144 G CA -0.464 44.024 45.100 -1.019 0.000 0.833 144 G HN 0.071 nan 8.290 nan 0.000 0.583 145 I N -0.104 119.693 120.570 -1.288 0.000 2.928 145 I HA 0.168 4.337 4.170 -0.001 0.000 0.266 145 I C 1.114 176.913 176.117 -0.529 0.000 1.234 145 I CA 0.635 61.428 61.300 -0.844 0.000 1.483 145 I CB 0.063 37.540 38.000 -0.873 0.000 1.097 145 I HN 0.556 nan 8.210 nan 0.000 0.455 146 E N 0.982 120.919 120.200 -0.439 0.000 1.996 146 E HA 0.165 4.515 4.350 -0.001 0.000 0.280 146 E C -0.085 176.462 176.600 -0.090 0.000 1.092 146 E CA -0.259 56.034 56.400 -0.178 0.000 0.862 146 E CB 0.427 30.058 29.700 -0.115 0.000 1.066 146 E HN 0.245 nan 8.360 nan 0.000 0.396 147 S N 3.665 119.357 115.700 -0.014 0.000 2.550 147 S HA -0.094 4.375 4.470 -0.001 0.000 0.285 147 S C 0.988 175.596 174.600 0.014 0.000 1.326 147 S CA -0.059 58.152 58.200 0.018 0.000 1.037 147 S CB 0.899 64.139 63.200 0.068 0.000 0.838 147 S HN 0.601 nan 8.310 nan 0.000 0.519 148 K N 1.362 121.780 120.400 0.030 0.000 2.155 148 K HA 0.098 4.418 4.320 -0.001 0.000 0.203 148 K C 0.433 177.054 176.600 0.034 0.000 1.052 148 K CA 1.290 57.594 56.287 0.028 0.000 0.948 148 K CB 0.149 32.677 32.500 0.048 0.000 0.728 148 K HN 0.521 nan 8.250 nan 0.000 0.448 149 K N -0.579 119.851 120.400 0.050 0.000 2.578 149 K HA 0.197 4.516 4.320 -0.001 0.000 0.269 149 K C -1.843 174.805 176.600 0.079 0.000 0.941 149 K CA -0.500 55.822 56.287 0.058 0.000 0.847 149 K CB 1.700 34.237 32.500 0.061 0.000 1.397 149 K HN 0.104 nan 8.250 nan 0.000 0.422 150 T N -0.994 113.615 114.554 0.091 0.000 2.900 150 T HA 0.691 5.040 4.350 -0.001 0.000 0.303 150 T C -0.784 174.023 174.700 0.178 0.000 1.142 150 T CA -0.676 61.508 62.100 0.140 0.000 1.007 150 T CB 1.700 70.623 68.868 0.093 0.000 1.156 150 T HN 0.600 nan 8.240 nan 0.000 0.490 151 T N -0.512 114.187 114.554 0.241 0.000 2.909 151 T HA 0.761 5.110 4.350 -0.001 0.000 0.299 151 T C -3.236 171.684 174.700 0.366 0.000 1.073 151 T CA -2.006 60.249 62.100 0.259 0.000 0.999 151 T CB 1.444 70.434 68.868 0.204 0.000 1.098 151 T HN 0.489 nan 8.240 nan 0.000 0.477 152 P HA 0.562 nan 4.420 nan 0.000 0.272 152 P C -0.954 176.485 177.300 0.231 0.000 1.230 152 P CA -0.384 62.868 63.100 0.254 0.000 0.788 152 P CB 0.162 31.747 31.700 -0.192 0.000 0.949 153 F N -1.402 118.503 119.950 -0.075 0.000 2.719 153 F HA 0.513 5.039 4.527 -0.001 0.000 0.309 153 F C -1.901 173.778 175.800 -0.201 0.000 1.138 153 F CA -1.009 56.698 58.000 -0.488 0.000 0.943 153 F CB 1.262 39.772 39.000 -0.817 0.000 1.304 153 F HN 0.036 nan 8.300 nan 0.000 0.445 154 D N 4.390 124.607 120.400 -0.305 0.000 2.303 154 D HA 0.265 4.904 4.640 -0.001 0.000 0.236 154 D C -0.128 176.038 176.300 -0.224 0.000 1.068 154 D CA -0.166 53.672 54.000 -0.271 0.000 0.830 154 D CB 1.961 42.736 40.800 -0.041 0.000 1.109 154 D HN 0.440 nan 8.370 nan 0.000 0.496 155 M N 1.420 120.781 119.600 -0.398 0.000 2.248 155 M HA 0.152 4.631 4.480 -0.001 0.000 0.337 155 M C -0.287 175.769 176.300 -0.407 0.000 1.121 155 M CA -0.169 54.984 55.300 -0.245 0.000 1.155 155 M CB 1.263 33.653 32.600 -0.349 0.000 1.514 155 M HN 0.065 nan 8.290 nan 0.000 0.452 156 V N 4.772 124.293 119.914 -0.656 0.000 2.409 156 V HA 0.284 4.404 4.120 -0.001 0.000 0.290 156 V C -0.764 175.118 176.094 -0.353 0.000 1.017 156 V CA -0.785 61.203 62.300 -0.520 0.000 0.841 156 V CB 1.059 32.412 31.823 -0.783 0.000 1.003 156 V HN 0.644 nan 8.190 nan 0.000 0.426 157 Y N 2.162 122.432 120.300 -0.051 0.000 2.326 157 Y HA 0.490 5.040 4.550 -0.001 0.000 0.333 157 Y C 1.604 177.515 175.900 0.019 0.000 1.240 157 Y CA 1.345 59.455 58.100 0.017 0.000 1.365 157 Y CB 1.001 39.466 38.460 0.008 0.000 1.289 157 Y HN 0.864 nan 8.280 nan 0.000 0.548 158 G N 1.097 110.009 108.800 0.185 0.000 2.168 158 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.263 158 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.263 158 G C -0.023 174.927 174.900 0.083 0.000 0.977 158 G CA 0.335 45.506 45.100 0.118 0.000 0.659 158 G HN 0.630 nan 8.290 nan 0.000 0.533 159 E N 0.241 120.491 120.200 0.084 0.000 2.176 159 E HA 0.465 4.814 4.350 -0.001 0.000 0.267 159 E C 0.387 177.054 176.600 0.110 0.000 0.893 159 E CA -0.980 55.478 56.400 0.097 0.000 0.761 159 E CB 0.605 30.360 29.700 0.093 0.000 1.133 159 E HN 0.277 nan 8.360 nan 0.000 0.409 160 K N 3.307 123.732 120.400 0.042 0.000 2.436 160 K HA 0.201 4.520 4.320 -0.001 0.000 0.282 160 K C -0.947 175.542 176.600 -0.185 0.000 1.044 160 K CA -0.001 56.251 56.287 -0.058 0.000 1.028 160 K CB 0.528 33.008 32.500 -0.033 0.000 0.919 160 K HN 0.425 nan 8.250 nan 0.000 0.474 161 A N 4.622 127.134 122.820 -0.513 0.000 2.303 161 A HA 0.384 4.704 4.320 -0.001 0.000 0.317 161 A C -0.994 176.165 177.584 -0.709 0.000 1.149 161 A CA -0.994 50.522 52.037 -0.868 0.000 0.822 161 A CB 0.708 18.747 19.000 -1.602 0.000 1.131 161 A HN 0.856 nan 8.150 nan 0.000 0.493 162 N N 1.197 119.547 118.700 -0.583 0.000 2.446 162 N HA 0.521 5.260 4.740 -0.001 0.000 0.265 162 N C -1.106 174.128 175.510 -0.460 0.000 0.975 162 N CA -0.057 52.746 53.050 -0.411 0.000 0.928 162 N CB 1.250 39.584 38.487 -0.254 0.000 1.160 162 N HN 0.561 nan 8.380 nan 0.000 0.495 163 I N 1.352 121.592 120.570 -0.550 0.000 2.493 163 I HA 0.494 4.663 4.170 -0.001 0.000 0.298 163 I C -0.457 175.428 176.117 -0.385 0.000 0.998 163 I CA -1.077 59.882 61.300 -0.568 0.000 1.137 163 I CB 1.930 39.288 38.000 -1.070 0.000 1.310 163 I HN -0.022 nan 8.210 nan 0.000 0.445 164 V N 6.790 126.584 119.914 -0.200 0.000 2.577 164 V HA 0.492 4.612 4.120 -0.001 0.000 0.303 164 V C -0.426 175.652 176.094 -0.027 0.000 1.042 164 V CA -0.431 61.814 62.300 -0.092 0.000 0.872 164 V CB 2.057 33.837 31.823 -0.071 0.000 0.998 164 V HN 0.467 nan 8.190 nan 0.000 0.423 165 I N 3.879 124.460 120.570 0.017 0.000 2.418 165 I HA 0.612 4.781 4.170 -0.001 0.000 0.287 165 I C -0.054 176.081 176.117 0.030 0.000 1.008 165 I CA -0.266 61.074 61.300 0.067 0.000 1.104 165 I CB 2.290 40.375 38.000 0.141 0.000 1.264 165 I HN 0.715 nan 8.210 nan 0.000 0.438 166 T N 4.499 119.030 114.554 -0.039 0.000 2.876 166 T HA 0.518 4.867 4.350 -0.001 0.000 0.289 166 T C -1.536 173.016 174.700 -0.247 0.000 1.014 166 T CA -0.508 61.495 62.100 -0.162 0.000 0.986 166 T CB 1.449 70.239 68.868 -0.130 0.000 1.021 166 T HN 0.437 nan 8.240 nan 0.000 0.458 167 Y N 3.207 123.102 120.300 -0.675 0.000 2.326 167 Y HA 0.477 5.026 4.550 -0.001 0.000 0.331 167 Y C -0.142 175.540 175.900 -0.364 0.000 0.962 167 Y CA -0.750 56.999 58.100 -0.586 0.000 1.167 167 Y CB 1.540 39.416 38.460 -0.972 0.000 1.148 167 Y HN 0.802 nan 8.280 nan 0.000 0.463 168 Q N 5.075 124.518 119.800 -0.596 0.000 2.303 168 Q HA 0.489 4.829 4.340 -0.001 0.000 0.257 168 Q C 0.031 175.682 176.000 -0.581 0.000 0.941 168 Q CA 0.135 55.679 55.803 -0.432 0.000 0.931 168 Q CB 1.806 30.371 28.738 -0.288 0.000 1.215 168 Q HN 1.009 nan 8.270 nan 0.000 0.437 169 A N 2.888 125.511 122.820 -0.330 0.000 1.968 169 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 169 A C 1.946 179.428 177.584 -0.169 0.000 1.169 169 A CA 1.621 53.526 52.037 -0.220 0.000 0.638 169 A CB -0.412 18.575 19.000 -0.021 0.000 0.812 169 A HN 0.860 nan 8.150 nan 0.000 0.446 170 S N -0.380 115.233 115.700 -0.145 0.000 2.447 170 S HA -0.111 4.359 4.470 -0.001 0.000 0.233 170 S C 1.547 176.083 174.600 -0.107 0.000 1.006 170 S CA 1.788 59.929 58.200 -0.099 0.000 0.957 170 S CB -0.774 62.379 63.200 -0.079 0.000 0.773 170 S HN 0.755 nan 8.310 nan 0.000 0.507 171 T N -2.357 112.102 114.554 -0.157 0.000 3.040 171 T HA 0.393 4.743 4.350 -0.001 0.000 0.266 171 T C 0.294 174.895 174.700 -0.165 0.000 1.005 171 T CA -0.311 61.709 62.100 -0.134 0.000 0.906 171 T CB -0.443 68.351 68.868 -0.124 0.000 1.082 171 T HN 0.359 nan 8.240 nan 0.000 0.531 172 K N 0.912 121.145 120.400 -0.277 0.000 3.071 172 K HA -0.118 4.202 4.320 -0.001 0.000 0.265 172 K C 0.025 176.463 176.600 -0.270 0.000 1.060 172 K CA 0.261 56.367 56.287 -0.301 0.000 0.767 172 K CB -2.006 30.472 32.500 -0.036 0.000 1.241 172 K HN 0.708 nan 8.250 nan 0.000 0.486 173 A N 0.947 123.532 122.820 -0.392 0.000 2.301 173 A HA 0.665 4.985 4.320 -0.001 0.000 0.312 173 A C -0.360 177.125 177.584 -0.165 0.000 1.182 173 A CA -0.655 51.266 52.037 -0.193 0.000 0.826 173 A CB 0.856 19.767 19.000 -0.148 0.000 1.134 173 A HN 0.320 nan 8.150 nan 0.000 0.501 174 L N 2.714 123.988 121.223 0.086 0.000 2.319 174 L HA 0.756 5.095 4.340 -0.001 0.000 0.281 174 L C -0.101 176.819 176.870 0.082 0.000 1.005 174 L CA -0.363 54.586 54.840 0.182 0.000 0.828 174 L CB 1.273 43.515 42.059 0.305 0.000 1.227 174 L HN 0.790 nan 8.230 nan 0.000 0.415 175 A N 4.373 127.215 122.820 0.037 0.000 2.365 175 A HA 0.934 5.253 4.320 -0.001 0.000 0.318 175 A C -0.939 176.672 177.584 0.045 0.000 1.091 175 A CA -0.269 51.784 52.037 0.028 0.000 0.763 175 A CB 1.700 20.693 19.000 -0.012 0.000 1.248 175 A HN 0.873 nan 8.150 nan 0.000 0.442 176 A N 1.206 124.060 122.820 0.057 0.000 2.386 176 A HA 0.882 5.201 4.320 -0.001 0.000 0.311 176 A C -0.136 177.482 177.584 0.058 0.000 1.068 176 A CA 0.078 52.158 52.037 0.070 0.000 0.743 176 A CB 1.341 20.400 19.000 0.099 0.000 1.258 176 A HN 2.186 nan 8.150 nan 0.000 0.429 177 S N 0.918 116.642 115.700 0.041 0.000 2.569 177 S HA 0.790 5.260 4.470 -0.001 0.000 0.280 177 S C -1.342 173.255 174.600 -0.004 0.000 1.111 177 S CA -0.611 57.604 58.200 0.025 0.000 0.887 177 S CB 1.571 64.765 63.200 -0.009 0.000 1.095 177 S HN 1.803 nan 8.310 nan 0.000 0.476 178 L N 2.785 124.008 121.223 -0.000 0.000 2.439 178 L HA 0.829 5.168 4.340 -0.001 0.000 0.270 178 L C -1.098 175.691 176.870 -0.136 0.000 0.972 178 L CA -0.546 54.227 54.840 -0.111 0.000 0.836 178 L CB 1.766 43.789 42.059 -0.060 0.000 1.255 178 L HN 1.003 nan 8.230 nan 0.000 0.404 179 V N 2.662 122.408 119.914 -0.280 0.000 2.680 179 V HA 0.644 4.763 4.120 -0.001 0.000 0.309 179 V C -1.284 174.593 176.094 -0.362 0.000 1.052 179 V CA -0.410 61.757 62.300 -0.221 0.000 0.908 179 V CB 1.904 33.653 31.823 -0.123 0.000 1.001 179 V HN 0.609 nan 8.190 nan 0.000 0.431 180 F N 7.476 127.413 119.950 -0.022 0.000 2.309 180 F HA 0.533 5.059 4.527 -0.001 0.000 0.366 180 F C -1.187 174.589 175.800 -0.039 0.000 1.104 180 F CA -2.097 55.884 58.000 -0.032 0.000 1.179 180 F CB 1.463 40.483 39.000 0.034 0.000 1.437 180 F HN 0.458 nan 8.300 nan 0.000 0.528 181 P HA -0.190 nan 4.420 nan 0.000 0.215 181 P C 1.663 178.991 177.300 0.046 0.000 1.157 181 P CA 1.448 64.562 63.100 0.023 0.000 0.868 181 P CB 0.478 32.170 31.700 -0.014 0.000 0.788 182 V N 0.019 119.973 119.914 0.067 0.000 2.346 182 V HA -0.090 4.029 4.120 -0.001 0.000 0.244 182 V C 2.668 178.792 176.094 0.049 0.000 1.037 182 V CA 2.048 64.377 62.300 0.047 0.000 1.029 182 V CB -1.423 30.425 31.823 0.041 0.000 0.663 182 V HN 0.133 nan 8.190 nan 0.000 0.454 183 S N -1.211 114.533 115.700 0.072 0.000 2.515 183 S HA -0.095 4.374 4.470 -0.001 0.000 0.231 183 S C 0.829 175.462 174.600 0.056 0.000 0.987 183 S CA 0.364 58.592 58.200 0.046 0.000 0.936 183 S CB -0.248 62.957 63.200 0.008 0.000 0.766 183 S HN 0.727 nan 8.310 nan 0.000 0.528 184 Q N 0.645 120.488 119.800 0.072 0.000 2.493 184 Q HA -0.141 4.198 4.340 -0.001 0.000 0.278 184 Q C -0.393 175.624 176.000 0.028 0.000 1.216 184 Q CA 0.844 56.670 55.803 0.038 0.000 0.875 184 Q CB -2.400 26.346 28.738 0.013 0.000 1.262 184 Q HN 0.635 nan 8.270 nan 0.000 0.468 185 T N -2.480 112.120 114.554 0.077 0.000 2.893 185 T HA 0.785 5.134 4.350 -0.001 0.000 0.291 185 T C -0.113 174.540 174.700 -0.077 0.000 1.028 185 T CA -0.115 61.979 62.100 -0.010 0.000 0.995 185 T CB 2.423 71.342 68.868 0.084 0.000 1.051 185 T HN 0.336 nan 8.240 nan 0.000 0.470 186 S N 0.829 116.314 115.700 -0.358 0.000 2.588 186 S HA 0.817 5.286 4.470 -0.001 0.000 0.275 186 S C -1.900 172.342 174.600 -0.598 0.000 1.130 186 S CA -0.987 57.027 58.200 -0.310 0.000 0.855 186 S CB 1.090 64.206 63.200 -0.139 0.000 1.116 186 S HN 0.804 nan 8.310 nan 0.000 0.472 187 Y N -0.625 119.706 120.300 0.052 0.000 2.534 187 Y HA 0.821 5.371 4.550 -0.001 0.000 0.345 187 Y C -0.062 175.859 175.900 0.035 0.000 1.031 187 Y CA -0.834 57.308 58.100 0.071 0.000 1.022 187 Y CB 2.256 40.791 38.460 0.125 0.000 1.292 187 Y HN 1.188 nan 8.280 nan 0.000 0.459 188 A N 1.322 124.253 122.820 0.185 0.000 2.549 188 A HA 0.949 5.269 4.320 -0.001 0.000 0.297 188 A C -1.849 175.795 177.584 0.099 0.000 1.061 188 A CA -0.798 51.302 52.037 0.105 0.000 0.690 188 A CB 1.382 20.415 19.000 0.055 0.000 1.287 188 A HN 0.713 nan 8.150 nan 0.000 0.402 189 V N -0.726 119.234 119.914 0.077 0.000 3.012 189 V HA 0.899 5.018 4.120 -0.001 0.000 0.307 189 V C -0.171 175.957 176.094 0.057 0.000 1.166 189 V CA -0.650 61.693 62.300 0.071 0.000 0.974 189 V CB 1.636 33.505 31.823 0.076 0.000 1.040 189 V HN 1.081 nan 8.190 nan 0.000 0.428 190 S N 0.663 116.395 115.700 0.052 0.000 2.540 190 S HA 0.943 5.412 4.470 -0.001 0.000 0.275 190 S C -0.683 173.946 174.600 0.048 0.000 1.123 190 S CA 0.269 58.495 58.200 0.044 0.000 0.907 190 S CB 1.794 65.008 63.200 0.023 0.000 1.081 190 S HN 1.765 nan 8.310 nan 0.000 0.476 191 A N 3.272 126.126 122.820 0.057 0.000 2.556 191 A HA 0.825 5.144 4.320 -0.001 0.000 0.294 191 A C -1.186 176.435 177.584 0.063 0.000 1.091 191 A CA -0.806 51.267 52.037 0.060 0.000 0.704 191 A CB 1.409 20.454 19.000 0.075 0.000 1.300 191 A HN 0.746 nan 8.150 nan 0.000 0.406 192 R N -0.233 120.300 120.500 0.055 0.000 2.407 192 R HA 0.649 4.989 4.340 -0.001 0.000 0.303 192 R C -1.356 175.002 176.300 0.096 0.000 0.981 192 R CA -0.506 55.630 56.100 0.060 0.000 0.905 192 R CB 1.865 32.182 30.300 0.028 0.000 1.099 192 R HN 0.681 nan 8.270 nan 0.000 0.459 193 V N 2.738 122.742 119.914 0.150 0.000 2.852 193 V HA 0.159 4.279 4.120 -0.001 0.000 0.300 193 V C -1.657 174.559 176.094 0.203 0.000 1.205 193 V CA -0.826 61.567 62.300 0.156 0.000 0.940 193 V CB 2.197 34.113 31.823 0.154 0.000 1.047 193 V HN 0.743 nan 8.190 nan 0.000 0.429 194 D N 5.275 125.755 120.400 0.132 0.000 2.339 194 D HA 0.294 4.933 4.640 -0.001 0.000 0.241 194 D C 1.136 177.487 176.300 0.085 0.000 1.183 194 D CA -0.064 54.010 54.000 0.124 0.000 0.859 194 D CB 1.564 42.399 40.800 0.058 0.000 1.067 194 D HN 0.620 nan 8.370 nan 0.000 0.484 195 L N 3.569 124.847 121.223 0.091 0.000 2.265 195 L HA -0.082 4.257 4.340 -0.001 0.000 0.215 195 L C 2.311 179.124 176.870 -0.094 0.000 1.117 195 L CA 0.629 55.465 54.840 -0.006 0.000 0.782 195 L CB -0.091 41.921 42.059 -0.079 0.000 0.914 195 L HN 0.314 nan 8.230 nan 0.000 0.441 196 R N -0.058 120.314 120.500 -0.213 0.000 2.193 196 R HA -0.121 4.218 4.340 -0.001 0.000 0.229 196 R C 1.184 177.376 176.300 -0.179 0.000 1.110 196 R CA 1.039 56.861 56.100 -0.462 0.000 0.988 196 R CB -0.116 29.948 30.300 -0.392 0.000 0.871 196 R HN 0.382 nan 8.270 nan 0.000 0.458 197 D N -0.480 119.886 120.400 -0.057 0.000 2.350 197 D HA 0.015 4.654 4.640 -0.001 0.000 0.213 197 D C 1.285 177.609 176.300 0.039 0.000 1.031 197 D CA 0.540 54.542 54.000 0.004 0.000 0.861 197 D CB 0.478 41.292 40.800 0.024 0.000 0.926 197 D HN 0.136 nan 8.370 nan 0.000 0.520 198 I N -0.047 120.549 120.570 0.044 0.000 3.565 198 I HA 0.139 4.309 4.170 -0.001 0.000 0.287 198 I C 0.951 177.126 176.117 0.096 0.000 1.193 198 I CA 0.390 61.736 61.300 0.078 0.000 1.402 198 I CB -0.201 37.850 38.000 0.086 0.000 1.284 198 I HN -0.164 nan 8.210 nan 0.000 0.454 199 L N 1.568 122.861 121.223 0.117 0.000 2.334 199 L HA 0.444 4.784 4.340 -0.001 0.000 0.270 199 L C -2.288 174.731 176.870 0.249 0.000 1.018 199 L CA -1.679 53.256 54.840 0.159 0.000 0.811 199 L CB 1.110 43.262 42.059 0.156 0.000 1.271 199 L HN -0.103 nan 8.230 nan 0.000 0.443 200 P HA 0.166 nan 4.420 nan 0.000 0.279 200 P C 0.037 177.342 177.300 0.007 0.000 1.282 200 P CA -0.475 62.708 63.100 0.139 0.000 0.788 200 P CB 0.699 32.454 31.700 0.091 0.000 1.139 201 E N -1.060 119.039 120.200 -0.169 0.000 2.110 201 E HA -0.146 4.204 4.350 -0.001 0.000 0.193 201 E C -0.154 176.237 176.600 -0.348 0.000 0.988 201 E CA 1.469 57.592 56.400 -0.461 0.000 0.804 201 E CB -0.172 29.386 29.700 -0.236 0.000 0.745 201 E HN 0.457 nan 8.360 nan 0.000 0.458 202 Y N -0.333 119.913 120.300 -0.089 0.000 2.376 202 Y HA 0.312 4.861 4.550 -0.001 0.000 0.340 202 Y C 0.111 175.989 175.900 -0.036 0.000 0.965 202 Y CA -1.049 57.014 58.100 -0.062 0.000 1.078 202 Y CB 1.676 40.061 38.460 -0.124 0.000 1.193 202 Y HN -0.247 nan 8.280 nan 0.000 0.452 203 V N 0.427 120.394 119.914 0.088 0.000 3.158 203 V HA 0.741 4.860 4.120 -0.001 0.000 0.311 203 V C -0.719 175.360 176.094 -0.025 0.000 1.181 203 V CA -1.380 60.930 62.300 0.017 0.000 1.054 203 V CB 2.415 34.225 31.823 -0.022 0.000 1.085 203 V HN 0.743 nan 8.190 nan 0.000 0.446 204 R N 0.126 120.567 120.500 -0.098 0.000 2.787 204 R HA 0.886 5.225 4.340 -0.001 0.000 0.271 204 R C -1.105 175.000 176.300 -0.325 0.000 0.993 204 R CA -0.516 55.493 56.100 -0.151 0.000 0.993 204 R CB 2.189 32.408 30.300 -0.135 0.000 1.155 204 R HN 1.021 nan 8.270 nan 0.000 0.486 205 V N -2.023 117.687 119.914 -0.341 0.000 2.962 205 V HA 1.015 5.134 4.120 -0.001 0.000 0.313 205 V C -0.127 175.636 176.094 -0.552 0.000 1.099 205 V CA -0.305 61.651 62.300 -0.574 0.000 0.971 205 V CB 1.791 33.391 31.823 -0.371 0.000 1.028 205 V HN 0.981 nan 8.190 nan 0.000 0.430 206 G N 1.265 109.414 108.800 -1.085 0.000 2.336 206 G HA2 0.500 4.460 3.960 -0.001 0.000 0.286 206 G HA3 0.500 4.460 3.960 -0.001 0.000 0.286 206 G C -1.946 172.250 174.900 -1.174 0.000 1.269 206 G CA -0.608 43.894 45.100 -0.997 0.000 0.873 206 G HN 0.871 nan 8.290 nan 0.000 0.494 207 F N 0.009 119.779 119.950 -0.300 0.000 2.579 207 F HA 0.863 5.389 4.527 -0.001 0.000 0.324 207 F C 0.574 176.407 175.800 0.054 0.000 1.058 207 F CA -0.693 57.232 58.000 -0.125 0.000 0.944 207 F CB 2.645 41.457 39.000 -0.312 0.000 1.245 207 F HN 0.561 nan 8.300 nan 0.000 0.477 208 S N 0.831 116.648 115.700 0.195 0.000 2.537 208 S HA 0.904 5.373 4.470 -0.001 0.000 0.270 208 S C -1.621 172.947 174.600 -0.053 0.000 1.142 208 S CA -0.310 57.889 58.200 -0.001 0.000 0.870 208 S CB 1.498 64.569 63.200 -0.216 0.000 1.112 208 S HN 1.121 nan 8.310 nan 0.000 0.466 209 A N 2.040 124.781 122.820 -0.132 0.000 2.594 209 A HA 0.856 5.175 4.320 -0.001 0.000 0.296 209 A C -0.575 176.838 177.584 -0.284 0.000 1.061 209 A CA -0.414 51.461 52.037 -0.270 0.000 0.689 209 A CB 1.351 20.122 19.000 -0.382 0.000 1.280 209 A HN 1.301 nan 8.150 nan 0.000 0.406 210 T N -1.160 113.188 114.554 -0.343 0.000 2.896 210 T HA 0.849 5.198 4.350 -0.001 0.000 0.297 210 T C -0.076 174.528 174.700 -0.161 0.000 1.108 210 T CA -0.048 61.937 62.100 -0.192 0.000 1.004 210 T CB 1.436 70.256 68.868 -0.081 0.000 1.159 210 T HN 1.587 nan 8.240 nan 0.000 0.499 211 T N -1.015 113.518 114.554 -0.035 0.000 2.952 211 T HA 0.753 5.103 4.350 -0.001 0.000 0.286 211 T C 0.866 175.563 174.700 -0.004 0.000 1.024 211 T CA -0.579 61.554 62.100 0.056 0.000 1.029 211 T CB 0.998 69.912 68.868 0.077 0.000 1.094 211 T HN 1.077 nan 8.240 nan 0.000 0.515 212 G N 0.011 108.799 108.800 -0.021 0.000 2.614 212 G HA2 0.384 4.343 3.960 -0.001 0.000 0.239 212 G HA3 0.384 4.343 3.960 -0.001 0.000 0.239 212 G C 0.523 175.371 174.900 -0.086 0.000 1.240 212 G CA -0.849 44.185 45.100 -0.111 0.000 0.842 212 G HN 0.827 nan 8.290 nan 0.000 0.584 213 L N 0.870 122.023 121.223 -0.117 0.000 2.660 213 L HA 0.163 4.502 4.340 -0.001 0.000 0.238 213 L C 0.458 177.295 176.870 -0.056 0.000 1.161 213 L CA 0.169 54.968 54.840 -0.069 0.000 0.937 213 L CB -0.893 41.129 42.059 -0.061 0.000 1.122 213 L HN 0.414 nan 8.230 nan 0.000 0.435 214 N N -0.919 117.746 118.700 -0.059 0.000 2.494 214 N HA 0.576 5.315 4.740 -0.001 0.000 0.270 214 N C -0.637 174.857 175.510 -0.025 0.000 1.285 214 N CA -0.570 52.458 53.050 -0.037 0.000 0.812 214 N CB 1.447 39.911 38.487 -0.038 0.000 1.557 214 N HN 0.005 nan 8.380 nan 0.000 0.487 215 A N -0.032 122.779 122.820 -0.016 0.000 2.445 215 A HA 0.514 4.834 4.320 -0.001 0.000 0.242 215 A C 1.419 178.997 177.584 -0.010 0.000 1.075 215 A CA 0.794 52.825 52.037 -0.011 0.000 0.777 215 A CB -0.741 18.255 19.000 -0.008 0.000 1.013 215 A HN 1.072 nan 8.150 nan 0.000 0.493 216 G N 0.104 108.898 108.800 -0.009 0.000 2.245 216 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.264 216 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.264 216 G C 0.324 175.218 174.900 -0.009 0.000 0.985 216 G CA 0.459 45.552 45.100 -0.011 0.000 0.625 216 G HN 1.607 nan 8.290 nan 0.000 0.536 217 V N 0.990 120.900 119.914 -0.005 0.000 2.174 217 V HA 0.669 4.788 4.120 -0.001 0.000 0.259 217 V C 0.318 176.417 176.094 0.007 0.000 1.261 217 V CA -0.006 62.298 62.300 0.007 0.000 1.137 217 V CB 0.766 32.585 31.823 -0.006 0.000 1.290 217 V HN 0.520 nan 8.190 nan 0.000 0.486 218 V N 3.250 123.168 119.914 0.007 0.000 3.120 218 V HA 0.755 4.875 4.120 -0.001 0.000 0.303 218 V C -1.316 174.780 176.094 0.004 0.000 1.238 218 V CA -0.366 61.948 62.300 0.023 0.000 1.008 218 V CB 2.721 34.552 31.823 0.014 0.000 1.064 218 V HN 0.928 nan 8.190 nan 0.000 0.434 219 E N 1.743 121.963 120.200 0.033 0.000 2.390 219 E HA 0.500 4.849 4.350 -0.001 0.000 0.280 219 E C -1.111 175.440 176.600 -0.083 0.000 0.992 219 E CA -0.602 55.777 56.400 -0.035 0.000 0.790 219 E CB 2.030 31.711 29.700 -0.033 0.000 1.248 219 E HN 0.721 nan 8.360 nan 0.000 0.447 220 T N -0.441 114.062 114.554 -0.085 0.000 2.813 220 T HA 0.273 4.622 4.350 -0.001 0.000 0.297 220 T C -0.069 174.440 174.700 -0.318 0.000 1.036 220 T CA -0.357 61.708 62.100 -0.060 0.000 1.044 220 T CB 0.432 69.308 68.868 0.013 0.000 0.993 220 T HN 0.542 nan 8.240 nan 0.000 0.535 221 H N 1.033 120.131 119.070 0.047 0.000 2.651 221 H HA 0.279 4.834 4.556 -0.001 0.000 0.252 221 H C -1.217 174.099 175.328 -0.021 0.000 1.365 221 H CA -0.741 55.312 56.048 0.009 0.000 1.539 221 H CB 0.529 30.276 29.762 -0.025 0.000 1.621 221 H HN 0.619 nan 8.280 nan 0.000 0.526 222 D N 2.642 123.098 120.400 0.092 0.000 2.193 222 D HA 0.236 4.875 4.640 -0.001 0.000 0.244 222 D C 0.520 176.845 176.300 0.041 0.000 1.064 222 D CA -0.531 53.499 54.000 0.050 0.000 0.845 222 D CB 2.119 42.964 40.800 0.075 0.000 1.148 222 D HN 0.280 nan 8.370 nan 0.000 0.464 223 I N 2.420 122.939 120.570 -0.084 0.000 2.331 223 I HA 0.082 4.251 4.170 -0.001 0.000 0.292 223 I C 1.250 177.444 176.117 0.129 0.000 0.998 223 I CA -0.378 60.853 61.300 -0.114 0.000 1.267 223 I CB 1.443 39.141 38.000 -0.504 0.000 1.386 223 I HN 0.203 nan 8.210 nan 0.000 0.476 224 V N 4.289 124.339 119.914 0.227 0.000 3.212 224 V HA 0.129 4.248 4.120 -0.001 0.000 0.244 224 V C 0.660 176.944 176.094 0.317 0.000 1.151 224 V CA 0.837 63.295 62.300 0.263 0.000 1.119 224 V CB 0.539 32.458 31.823 0.160 0.000 0.838 224 V HN 0.891 nan 8.190 nan 0.000 0.470 225 S N -1.784 114.134 115.700 0.363 0.000 2.565 225 S HA 0.614 5.083 4.470 -0.001 0.000 0.269 225 S C -2.245 172.718 174.600 0.605 0.000 1.153 225 S CA -0.605 57.797 58.200 0.338 0.000 0.835 225 S CB 2.582 65.910 63.200 0.214 0.000 1.122 225 S HN 0.255 nan 8.310 nan 0.000 0.462 226 W N 2.078 123.623 121.300 0.408 0.000 3.800 226 W HA 0.644 5.303 4.660 -0.001 0.000 0.299 226 W C -1.520 175.301 176.519 0.504 0.000 1.231 226 W CA -0.015 57.677 57.345 0.579 0.000 1.232 226 W CB 1.356 31.307 29.460 0.818 0.000 1.291 226 W HN 1.394 nan 8.180 nan 0.000 0.514 227 S N 4.782 120.684 115.700 0.337 0.000 2.569 227 S HA 0.896 5.366 4.470 -0.001 0.000 0.280 227 S C -1.662 172.791 174.600 -0.244 0.000 1.111 227 S CA -0.680 57.464 58.200 -0.093 0.000 0.887 227 S CB 2.603 65.792 63.200 -0.019 0.000 1.095 227 S HN 0.783 nan 8.310 nan 0.000 0.476 228 F N 0.949 120.396 119.950 -0.840 0.000 2.596 228 F HA 0.762 5.289 4.527 -0.001 0.000 0.311 228 F C -1.299 174.108 175.800 -0.656 0.000 1.116 228 F CA -0.287 57.231 58.000 -0.803 0.000 0.957 228 F CB 1.621 39.812 39.000 -1.348 0.000 1.250 228 F HN 1.125 nan 8.300 nan 0.000 0.444 229 A N 4.897 127.082 122.820 -1.058 0.000 2.459 229 A HA 0.783 5.102 4.320 -0.001 0.000 0.296 229 A C -1.836 175.383 177.584 -0.608 0.000 1.039 229 A CA -0.408 51.268 52.037 -0.602 0.000 0.698 229 A CB 1.357 20.168 19.000 -0.315 0.000 1.261 229 A HN 1.406 nan 8.150 nan 0.000 0.405 230 V N -1.019 118.762 119.914 -0.222 0.000 3.040 230 V HA 0.975 5.094 4.120 -0.001 0.000 0.312 230 V C -0.114 176.002 176.094 0.036 0.000 1.115 230 V CA -0.762 61.531 62.300 -0.013 0.000 0.998 230 V CB 1.806 33.733 31.823 0.172 0.000 1.042 230 V HN 0.888 nan 8.190 nan 0.000 0.433 231 S N 2.026 117.760 115.700 0.057 0.000 2.614 231 S HA 0.691 5.160 4.470 -0.001 0.000 0.275 231 S C -1.379 173.245 174.600 0.040 0.000 1.161 231 S CA -0.367 57.856 58.200 0.038 0.000 0.969 231 S CB 1.540 64.746 63.200 0.011 0.000 1.059 231 S HN 0.948 nan 8.310 nan 0.000 0.482 232 L N 4.484 125.716 121.223 0.016 0.000 2.295 232 L HA 0.832 5.172 4.340 -0.001 0.000 0.281 232 L C 0.228 177.086 176.870 -0.020 0.000 1.018 232 L CA -0.187 54.639 54.840 -0.024 0.000 0.841 232 L CB 0.433 42.423 42.059 -0.114 0.000 1.218 232 L HN 0.750 nan 8.230 nan 0.000 0.424 233 A N 0.000 122.813 122.820 -0.011 0.000 2.254 233 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 233 A CA 0.000 52.032 52.037 -0.007 0.000 0.836 233 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 233 A HN 0.000 nan 8.150 nan 0.000 0.486