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 2ai3_1_A DATA FIRST_RESID 3 DATA SEQUENCE NGYTYEDYQD TAKWLLSHTE QRPQVAVICG SGLGGLVNKL TQAQTFDYSE DATA SEQUENCE IPNFPESXXX XXXGRLVFGI LNGRACVMMQ GRFHMYEGYP FWKVTFPVRV DATA SEQUENCE FRLLGVETLV VTNAAGGLNP NFEVGDIMLI RDHINLPGFS GENPLRGPNE DATA SEQUENCE ERFGVRFPAM SDAYDRDMRQ KAHSTWKQMG EQRELQEGTY VMLGGPNFET DATA SEQUENCE VAECRLLRNL GADAVGMSTV PEVIVARHCG LRVFGFSLIT NKVIMDYXXX DATA SEQUENCE XKANHEEVLE AGKQAAQKLE QFVSLLMASI PV 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 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 174.891 175.510 -1.032 0.000 1.280 3 N CA 0.000 52.678 53.050 -0.621 0.000 0.885 3 N CB 0.000 38.446 38.487 -0.068 0.000 1.341 4 G N 0.350 107.874 108.800 -2.127 0.000 2.985 4 G HA2 0.056 4.016 3.960 0.000 0.000 0.209 4 G HA3 0.056 4.016 3.960 0.000 0.000 0.209 4 G C -0.173 174.221 174.900 -0.843 0.000 1.165 4 G CA 0.578 44.748 45.100 -1.550 0.000 0.776 4 G HN 0.333 nan 8.290 nan 0.000 0.541 5 Y N 1.111 121.140 120.300 -0.452 0.000 2.361 5 Y HA 0.456 5.006 4.550 0.000 0.000 0.332 5 Y C 1.069 176.913 175.900 -0.093 0.000 1.101 5 Y CA -1.156 56.785 58.100 -0.264 0.000 1.137 5 Y CB 1.421 39.652 38.460 -0.382 0.000 1.207 5 Y HN 0.013 nan 8.280 nan 0.000 0.463 6 T N -1.504 113.123 114.554 0.123 0.000 2.847 6 T HA 0.069 4.419 4.350 0.000 0.000 0.279 6 T C 0.767 175.681 174.700 0.357 0.000 0.984 6 T CA -0.384 61.829 62.100 0.190 0.000 0.988 6 T CB 0.562 69.502 68.868 0.120 0.000 1.040 6 T HN 0.663 nan 8.240 nan 0.000 0.528 7 Y N 1.039 121.511 120.300 0.287 0.000 2.224 7 Y HA -0.049 4.501 4.550 0.000 0.000 0.289 7 Y C 2.293 178.371 175.900 0.298 0.000 1.146 7 Y CA 1.812 60.131 58.100 0.366 0.000 1.182 7 Y CB -0.450 38.078 38.460 0.113 0.000 0.983 7 Y HN 0.754 nan 8.280 nan 0.000 0.524 8 E N 0.288 120.613 120.200 0.209 0.000 2.153 8 E HA -0.183 4.167 4.350 0.000 0.000 0.194 8 E C 1.812 178.443 176.600 0.051 0.000 0.988 8 E CA 1.465 57.922 56.400 0.096 0.000 0.811 8 E CB -0.345 29.419 29.700 0.107 0.000 0.746 8 E HN 0.513 nan 8.360 nan 0.000 0.466 9 D N -0.518 119.912 120.400 0.050 0.000 2.117 9 D HA -0.161 4.479 4.640 0.000 0.000 0.197 9 D C 1.762 178.057 176.300 -0.008 0.000 0.987 9 D CA 1.030 55.028 54.000 -0.003 0.000 0.829 9 D CB -0.325 40.455 40.800 -0.034 0.000 0.961 9 D HN 0.300 nan 8.370 nan 0.000 0.460 10 Y N 1.523 121.841 120.300 0.029 0.000 2.181 10 Y HA -0.153 4.397 4.550 0.000 0.000 0.288 10 Y C 2.682 178.507 175.900 -0.124 0.000 1.146 10 Y CA 1.069 59.111 58.100 -0.095 0.000 1.164 10 Y CB -0.502 37.883 38.460 -0.124 0.000 0.982 10 Y HN 0.029 nan 8.280 nan 0.000 0.515 11 Q N -0.074 119.714 119.800 -0.020 0.000 2.084 11 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 11 Q C 1.664 177.690 176.000 0.043 0.000 0.978 11 Q CA 1.554 57.332 55.803 -0.040 0.000 0.844 11 Q CB -0.205 28.483 28.738 -0.083 0.000 0.898 11 Q HN 0.494 nan 8.270 nan 0.000 0.426 12 D N -0.161 120.276 120.400 0.061 0.000 2.117 12 D HA -0.115 4.525 4.640 0.000 0.000 0.197 12 D C 1.867 178.253 176.300 0.144 0.000 0.987 12 D CA 1.466 55.523 54.000 0.096 0.000 0.829 12 D CB -0.266 40.581 40.800 0.078 0.000 0.961 12 D HN 0.189 nan 8.370 nan 0.000 0.460 13 T N 0.718 115.355 114.554 0.139 0.000 2.777 13 T HA -0.075 4.275 4.350 0.000 0.000 0.266 13 T C 2.030 176.855 174.700 0.208 0.000 1.040 13 T CA 1.428 63.637 62.100 0.181 0.000 1.141 13 T CB -0.251 68.759 68.868 0.236 0.000 0.868 13 T HN 0.186 nan 8.240 nan 0.000 0.444 14 A N 1.642 124.550 122.820 0.147 0.000 1.902 14 A HA -0.117 4.203 4.320 0.000 0.000 0.217 14 A C 2.215 179.892 177.584 0.154 0.000 1.181 14 A CA 1.962 54.088 52.037 0.148 0.000 0.623 14 A CB -0.540 18.517 19.000 0.095 0.000 0.818 14 A HN 0.492 nan 8.150 nan 0.000 0.443 15 K N -1.782 118.702 120.400 0.140 0.000 2.057 15 K HA -0.222 4.098 4.320 0.000 0.000 0.207 15 K C 1.854 178.548 176.600 0.156 0.000 1.049 15 K CA 1.616 57.975 56.287 0.120 0.000 0.931 15 K CB -0.330 32.233 32.500 0.105 0.000 0.714 15 K HN 0.631 nan 8.250 nan 0.000 0.440 16 W N 1.452 122.776 121.300 0.040 0.000 2.355 16 W HA -0.176 4.484 4.660 0.000 0.000 0.309 16 W C 1.541 178.086 176.519 0.043 0.000 1.206 16 W CA 1.490 58.864 57.345 0.048 0.000 1.284 16 W CB -0.194 29.227 29.460 -0.065 0.000 1.145 16 W HN 0.013 nan 8.180 nan 0.000 0.502 17 L N 0.014 121.405 121.223 0.280 0.000 2.046 17 L HA -0.249 4.091 4.340 0.000 0.000 0.208 17 L C 2.475 179.303 176.870 -0.070 0.000 1.077 17 L CA 1.197 56.078 54.840 0.068 0.000 0.747 17 L CB -1.013 41.191 42.059 0.241 0.000 0.896 17 L HN 0.046 nan 8.230 nan 0.000 0.432 18 L N -0.459 120.767 121.223 0.004 0.000 2.191 18 L HA -0.171 4.169 4.340 0.000 0.000 0.212 18 L C 2.608 179.415 176.870 -0.105 0.000 1.103 18 L CA 1.444 56.262 54.840 -0.036 0.000 0.769 18 L CB -0.460 41.606 42.059 0.012 0.000 0.908 18 L HN 0.402 nan 8.230 nan 0.000 0.438 19 S N -2.743 112.870 115.700 -0.145 0.000 2.548 19 S HA -0.051 4.419 4.470 0.000 0.000 0.215 19 S C 1.320 175.635 174.600 -0.475 0.000 0.976 19 S CA 0.036 58.077 58.200 -0.265 0.000 0.908 19 S CB -0.233 62.801 63.200 -0.277 0.000 0.781 19 S HN 0.462 nan 8.310 nan 0.000 0.519 20 H N 0.519 119.328 119.070 -0.435 0.000 2.586 20 H HA 0.440 4.996 4.556 0.000 0.000 0.273 20 H C 0.303 175.567 175.328 -0.107 0.000 0.997 20 H CA 0.589 56.398 56.048 -0.400 0.000 1.177 20 H CB 0.927 30.167 29.762 -0.870 0.000 1.471 20 H HN 0.398 nan 8.280 nan 0.000 0.538 21 T N -0.414 114.089 114.554 -0.084 0.000 2.894 21 T HA 0.096 4.446 4.350 0.000 0.000 0.309 21 T C 0.364 174.979 174.700 -0.142 0.000 1.208 21 T CA -0.724 61.314 62.100 -0.105 0.000 1.016 21 T CB 1.474 70.200 68.868 -0.238 0.000 1.192 21 T HN 0.315 nan 8.240 nan 0.000 0.491 22 E N 2.349 122.485 120.200 -0.106 0.000 2.442 22 E HA 0.055 4.405 4.350 0.000 0.000 0.195 22 E C 0.037 176.602 176.600 -0.057 0.000 1.030 22 E CA 0.106 56.461 56.400 -0.075 0.000 0.869 22 E CB 0.156 29.824 29.700 -0.053 0.000 0.857 22 E HN 0.520 nan 8.360 nan 0.000 0.505 23 Q N 1.408 121.162 119.800 -0.078 0.000 2.330 23 Q HA 0.137 4.477 4.340 0.000 0.000 0.279 23 Q C -0.117 175.907 176.000 0.041 0.000 1.024 23 Q CA 0.427 56.230 55.803 0.001 0.000 0.900 23 Q CB 0.781 29.557 28.738 0.063 0.000 1.221 23 Q HN 0.086 nan 8.270 nan 0.000 0.396 24 R N 3.281 123.839 120.500 0.097 0.000 2.513 24 R HA 0.311 4.651 4.340 0.000 0.000 0.283 24 R C -2.338 174.039 176.300 0.129 0.000 1.535 24 R CA -1.693 54.474 56.100 0.113 0.000 1.315 24 R CB 1.013 31.349 30.300 0.061 0.000 1.163 24 R HN 0.470 nan 8.270 nan 0.000 0.573 25 P HA 0.088 nan 4.420 nan 0.000 0.268 25 P C -0.111 177.219 177.300 0.050 0.000 1.205 25 P CA -0.087 63.076 63.100 0.105 0.000 0.771 25 P CB 1.314 33.063 31.700 0.081 0.000 0.858 26 Q N 0.863 120.671 119.800 0.013 0.000 2.350 26 Q HA 0.198 4.538 4.340 0.000 0.000 0.225 26 Q C -0.048 175.936 176.000 -0.026 0.000 0.878 26 Q CA 0.576 56.380 55.803 0.003 0.000 0.935 26 Q CB 0.577 29.317 28.738 0.003 0.000 1.099 26 Q HN 0.290 nan 8.270 nan 0.000 0.527 27 V N 0.463 120.343 119.914 -0.056 0.000 2.709 27 V HA 0.849 4.969 4.120 0.000 0.000 0.308 27 V C -0.986 175.001 176.094 -0.178 0.000 1.062 27 V CA -1.013 61.234 62.300 -0.088 0.000 0.901 27 V CB 1.723 33.508 31.823 -0.064 0.000 1.003 27 V HN 0.088 nan 8.190 nan 0.000 0.425 28 A N 3.764 126.445 122.820 -0.231 0.000 2.342 28 A HA 0.923 5.243 4.320 0.000 0.000 0.323 28 A C -1.039 176.400 177.584 -0.241 0.000 1.125 28 A CA -0.593 51.191 52.037 -0.422 0.000 0.785 28 A CB 1.739 20.272 19.000 -0.778 0.000 1.221 28 A HN 0.740 nan 8.150 nan 0.000 0.463 29 V N 3.491 123.274 119.914 -0.220 0.000 2.531 29 V HA 0.371 4.491 4.120 0.000 0.000 0.301 29 V C -0.487 175.560 176.094 -0.079 0.000 1.034 29 V CA -0.186 62.051 62.300 -0.105 0.000 0.865 29 V CB 1.520 33.307 31.823 -0.060 0.000 0.995 29 V HN 0.760 nan 8.190 nan 0.000 0.424 30 I N 3.868 124.404 120.570 -0.056 0.000 2.307 30 I HA 0.321 4.491 4.170 0.000 0.000 0.289 30 I C -0.194 175.886 176.117 -0.063 0.000 1.021 30 I CA -0.140 61.139 61.300 -0.034 0.000 1.224 30 I CB 1.056 39.036 38.000 -0.034 0.000 1.376 30 I HN 0.535 nan 8.210 nan 0.000 0.470 31 C N 5.923 125.206 119.300 -0.028 0.000 2.325 31 C HA 0.512 4.972 4.460 0.000 0.000 0.347 31 C C 1.316 176.301 174.990 -0.008 0.000 1.263 31 C CA -0.563 58.443 59.018 -0.020 0.000 1.806 31 C CB -0.242 27.504 27.740 0.010 0.000 2.405 31 C HN 0.949 nan 8.230 nan 0.000 0.537 32 G N 2.416 111.207 108.800 -0.015 0.000 2.508 32 G HA2 0.342 4.303 3.960 0.000 0.000 0.278 32 G HA3 0.342 4.303 3.960 0.000 0.000 0.278 32 G C -0.077 174.875 174.900 0.086 0.000 1.389 32 G CA -0.318 44.803 45.100 0.035 0.000 1.050 32 G HN 0.732 nan 8.290 nan 0.000 0.522 33 S N -0.389 115.393 115.700 0.137 0.000 2.546 33 S HA 0.371 4.841 4.470 0.000 0.000 0.290 33 S C 1.359 176.015 174.600 0.093 0.000 1.262 33 S CA 0.927 59.216 58.200 0.148 0.000 1.083 33 S CB 0.304 63.623 63.200 0.198 0.000 0.859 33 S HN 1.898 nan 8.310 nan 0.000 0.495 34 G N 2.852 111.698 108.800 0.076 0.000 2.168 34 G HA2 -0.238 3.722 3.960 0.000 0.000 0.257 34 G HA3 -0.238 3.722 3.960 0.000 0.000 0.257 34 G C 0.310 175.245 174.900 0.058 0.000 0.997 34 G CA 0.333 45.462 45.100 0.050 0.000 0.708 34 G HN 0.682 nan 8.290 nan 0.000 0.520 35 L N -0.144 121.117 121.223 0.064 0.000 2.959 35 L HA 0.365 4.705 4.340 0.000 0.000 0.259 35 L C 2.218 179.122 176.870 0.058 0.000 1.185 35 L CA 0.412 55.294 54.840 0.070 0.000 0.998 35 L CB 0.415 42.515 42.059 0.068 0.000 1.337 35 L HN 0.201 nan 8.230 nan 0.000 0.555 36 G N -0.004 108.825 108.800 0.048 0.000 2.848 36 G HA2 -0.028 3.932 3.960 0.000 0.000 0.208 36 G HA3 -0.028 3.932 3.960 0.000 0.000 0.208 36 G C 1.345 176.264 174.900 0.032 0.000 1.152 36 G CA 0.560 45.682 45.100 0.036 0.000 0.789 36 G HN 0.442 nan 8.290 nan 0.000 0.531 37 G N 0.485 109.309 108.800 0.040 0.000 2.744 37 G HA2 0.008 3.968 3.960 0.000 0.000 0.211 37 G HA3 0.008 3.968 3.960 0.000 0.000 0.211 37 G C 1.481 176.403 174.900 0.037 0.000 1.143 37 G CA 0.383 45.505 45.100 0.035 0.000 0.788 37 G HN 0.388 nan 8.290 nan 0.000 0.534 38 L N 1.751 123.001 121.223 0.045 0.000 2.141 38 L HA -0.021 4.319 4.340 0.000 0.000 0.209 38 L C 2.870 179.757 176.870 0.027 0.000 1.094 38 L CA 1.691 56.559 54.840 0.046 0.000 0.763 38 L CB -0.320 41.776 42.059 0.062 0.000 0.908 38 L HN 0.152 nan 8.230 nan 0.000 0.437 39 V N -2.509 117.416 119.914 0.018 0.000 2.688 39 V HA -0.219 3.901 4.120 0.000 0.000 0.256 39 V C 2.147 178.246 176.094 0.009 0.000 1.084 39 V CA 1.932 64.237 62.300 0.008 0.000 1.103 39 V CB -1.352 30.472 31.823 0.001 0.000 0.688 39 V HN 0.543 nan 8.190 nan 0.000 0.480 40 N N 1.125 119.832 118.700 0.012 0.000 2.364 40 N HA -0.097 4.643 4.740 0.000 0.000 0.183 40 N C 1.477 176.992 175.510 0.009 0.000 1.022 40 N CA 1.259 54.315 53.050 0.010 0.000 0.883 40 N CB -0.241 38.253 38.487 0.012 0.000 0.965 40 N HN 0.534 nan 8.380 nan 0.000 0.438 41 K N 0.729 121.136 120.400 0.012 0.000 2.444 41 K HA 0.186 4.507 4.320 0.000 0.000 0.193 41 K C 0.621 177.226 176.600 0.008 0.000 1.024 41 K CA -0.145 56.148 56.287 0.010 0.000 1.077 41 K CB 0.123 32.631 32.500 0.014 0.000 0.833 41 K HN 0.207 nan 8.250 nan 0.000 0.517 42 L N 2.261 123.489 121.223 0.009 0.000 2.456 42 L HA 0.034 4.374 4.340 0.000 0.000 0.272 42 L C 0.878 177.754 176.870 0.010 0.000 1.189 42 L CA 0.017 54.863 54.840 0.010 0.000 0.846 42 L CB 0.440 42.508 42.059 0.014 0.000 1.111 42 L HN 0.091 nan 8.230 nan 0.000 0.475 43 T N -0.651 113.910 114.554 0.012 0.000 2.925 43 T HA 0.315 4.665 4.350 0.000 0.000 0.285 43 T C 0.061 174.769 174.700 0.013 0.000 1.021 43 T CA -0.729 61.377 62.100 0.009 0.000 1.042 43 T CB 1.610 70.482 68.868 0.006 0.000 1.037 43 T HN 0.662 nan 8.240 nan 0.000 0.481 44 Q N -0.511 119.294 119.800 0.007 0.000 2.457 44 Q HA -0.198 4.142 4.340 0.000 0.000 0.283 44 Q C 0.320 176.328 176.000 0.014 0.000 1.234 44 Q CA 0.381 56.188 55.803 0.006 0.000 0.877 44 Q CB -2.013 26.731 28.738 0.009 0.000 1.250 44 Q HN 1.072 nan 8.270 nan 0.000 0.481 45 A N 0.924 123.751 122.820 0.011 0.000 2.445 45 A HA 0.393 4.713 4.320 0.000 0.000 0.242 45 A C 0.157 177.733 177.584 -0.012 0.000 1.075 45 A CA 0.286 52.335 52.037 0.019 0.000 0.777 45 A CB 0.773 19.780 19.000 0.010 0.000 1.013 45 A HN 0.355 nan 8.150 nan 0.000 0.493 46 Q N 0.568 120.366 119.800 -0.003 0.000 2.263 46 Q HA 0.477 4.817 4.340 0.000 0.000 0.266 46 Q C -1.311 174.587 176.000 -0.171 0.000 1.002 46 Q CA -0.350 55.371 55.803 -0.137 0.000 0.790 46 Q CB 1.797 30.416 28.738 -0.198 0.000 1.272 46 Q HN 0.712 nan 8.270 nan 0.000 0.435 47 T N 3.508 117.892 114.554 -0.284 0.000 2.859 47 T HA 0.643 4.993 4.350 0.000 0.000 0.281 47 T C -1.177 173.289 174.700 -0.391 0.000 1.005 47 T CA -0.217 61.756 62.100 -0.212 0.000 1.025 47 T CB 0.446 69.257 68.868 -0.096 0.000 0.977 47 T HN 0.352 nan 8.240 nan 0.000 0.458 48 F N 1.528 121.561 119.950 0.138 0.000 2.536 48 F HA 0.335 4.862 4.527 0.000 0.000 0.322 48 F C 0.231 176.045 175.800 0.024 0.000 1.144 48 F CA -1.308 56.769 58.000 0.128 0.000 0.924 48 F CB 1.285 40.420 39.000 0.224 0.000 1.181 48 F HN 0.383 nan 8.300 nan 0.000 0.438 49 D N 1.754 122.250 120.400 0.160 0.000 2.399 49 D HA -0.023 4.617 4.640 0.000 0.000 0.241 49 D C 1.015 177.365 176.300 0.083 0.000 1.133 49 D CA 0.222 54.239 54.000 0.029 0.000 0.890 49 D CB 0.621 41.445 40.800 0.039 0.000 1.201 49 D HN 0.399 nan 8.370 nan 0.000 0.432 50 Y N 0.760 121.099 120.300 0.066 0.000 2.256 50 Y HA -0.219 4.331 4.550 0.000 0.000 0.288 50 Y C 2.548 178.450 175.900 0.003 0.000 1.155 50 Y CA 1.083 59.206 58.100 0.037 0.000 1.203 50 Y CB -1.107 37.550 38.460 0.329 0.000 0.980 50 Y HN 0.351 nan 8.280 nan 0.000 0.530 51 S N 0.089 115.895 115.700 0.177 0.000 2.469 51 S HA -0.191 4.279 4.470 0.000 0.000 0.238 51 S C 1.386 175.975 174.600 -0.017 0.000 0.998 51 S CA 1.269 59.518 58.200 0.081 0.000 0.957 51 S CB -0.561 62.685 63.200 0.077 0.000 0.764 51 S HN 0.736 nan 8.310 nan 0.000 0.514 52 E N 0.835 121.006 120.200 -0.049 0.000 2.385 52 E HA 0.221 4.571 4.350 0.000 0.000 0.194 52 E C 0.148 176.421 176.600 -0.546 0.000 1.013 52 E CA -0.014 56.297 56.400 -0.148 0.000 0.866 52 E CB -0.239 29.487 29.700 0.044 0.000 0.832 52 E HN 0.560 nan 8.360 nan 0.000 0.500 53 I N 3.192 123.422 120.570 -0.567 0.000 2.312 53 I HA 0.203 4.373 4.170 0.000 0.000 0.291 53 I C -2.275 173.524 176.117 -0.531 0.000 1.031 53 I CA -2.569 58.198 61.300 -0.888 0.000 1.293 53 I CB 0.575 38.125 38.000 -0.750 0.000 1.403 53 I HN -0.298 nan 8.210 nan 0.000 0.484 54 P HA 0.012 nan 4.420 nan 0.000 0.262 54 P C -0.035 177.206 177.300 -0.099 0.000 1.182 54 P CA 0.642 63.552 63.100 -0.317 0.000 0.761 54 P CB 0.225 31.734 31.700 -0.319 0.000 0.795 55 N N -1.129 117.509 118.700 -0.103 0.000 2.967 55 N HA -0.227 4.513 4.740 0.000 0.000 0.218 55 N C -0.184 175.123 175.510 -0.339 0.000 0.870 55 N CA 0.227 53.157 53.050 -0.200 0.000 1.030 55 N CB -1.646 36.683 38.487 -0.264 0.000 1.027 55 N HN 0.290 nan 8.380 nan 0.000 0.603 56 F N 1.880 121.672 119.950 -0.263 0.000 2.563 56 F HA 0.221 4.748 4.527 0.000 0.000 0.363 56 F C -1.374 174.211 175.800 -0.359 0.000 1.123 56 F CA -1.352 56.512 58.000 -0.225 0.000 1.307 56 F CB 0.238 39.200 39.000 -0.064 0.000 1.115 56 F HN -0.129 nan 8.300 nan 0.000 0.592 57 P HA 0.128 nan 4.420 nan 0.000 0.274 57 P C -1.327 175.669 177.300 -0.507 0.000 1.256 57 P CA -0.446 62.117 63.100 -0.894 0.000 0.795 57 P CB 0.481 31.076 31.700 -1.841 0.000 1.038 58 E N -0.041 119.959 120.200 -0.334 0.000 2.200 58 E HA 0.335 4.685 4.350 0.000 0.000 0.283 58 E C -0.101 176.751 176.600 0.419 0.000 1.015 58 E CA -0.315 56.163 56.400 0.130 0.000 0.819 58 E CB 1.029 30.822 29.700 0.155 0.000 1.081 58 E HN 0.235 nan 8.360 nan 0.000 0.397 67 R N -0.208 119.661 120.500 -1.051 0.000 2.710 67 R HA 0.715 5.055 4.340 0.000 0.000 0.270 67 R C -1.709 174.398 176.300 -0.320 0.000 1.021 67 R CA -1.064 54.597 56.100 -0.730 0.000 0.889 67 R CB 1.630 31.775 30.300 -0.258 0.000 1.243 67 R HN 0.462 nan 8.270 nan 0.000 0.464 68 L N 2.081 123.333 121.223 0.049 0.000 2.296 68 L HA 0.535 4.875 4.340 0.000 0.000 0.286 68 L C -0.940 176.026 176.870 0.160 0.000 1.023 68 L CA -1.136 53.843 54.840 0.232 0.000 0.812 68 L CB 2.026 44.306 42.059 0.369 0.000 1.223 68 L HN 0.417 nan 8.230 nan 0.000 0.421 69 V N 4.043 123.977 119.914 0.033 0.000 2.444 69 V HA 0.407 4.527 4.120 0.000 0.000 0.294 69 V C -0.401 175.682 176.094 -0.018 0.000 1.022 69 V CA -0.604 61.725 62.300 0.048 0.000 0.850 69 V CB 1.557 33.386 31.823 0.011 0.000 0.992 69 V HN 0.387 nan 8.190 nan 0.000 0.426 70 F N 2.413 122.393 119.950 0.051 0.000 2.399 70 F HA 0.928 5.455 4.527 0.000 0.000 0.328 70 F C 0.970 176.775 175.800 0.009 0.000 1.084 70 F CA 0.273 58.302 58.000 0.049 0.000 1.053 70 F CB 2.014 41.072 39.000 0.096 0.000 1.209 70 F HN 0.754 nan 8.300 nan 0.000 0.502 71 G N 1.070 109.983 108.800 0.190 0.000 2.315 71 G HA2 0.392 4.352 3.960 0.000 0.000 0.294 71 G HA3 0.392 4.352 3.960 0.000 0.000 0.294 71 G C -2.045 172.893 174.900 0.063 0.000 1.300 71 G CA -1.015 44.145 45.100 0.100 0.000 0.843 71 G HN 0.509 nan 8.290 nan 0.000 0.527 72 I N 0.437 121.030 120.570 0.038 0.000 2.354 72 I HA 0.518 4.688 4.170 0.000 0.000 0.292 72 I C -0.806 175.318 176.117 0.011 0.000 0.989 72 I CA -0.756 60.557 61.300 0.023 0.000 1.188 72 I CB 1.751 39.762 38.000 0.018 0.000 1.342 72 I HN 0.334 nan 8.210 nan 0.000 0.457 73 L N 7.522 128.747 121.223 0.003 0.000 2.342 73 L HA 0.440 4.780 4.340 0.000 0.000 0.276 73 L C 0.134 176.999 176.870 -0.008 0.000 0.997 73 L CA -0.171 54.667 54.840 -0.002 0.000 0.838 73 L CB 0.718 42.774 42.059 -0.006 0.000 1.224 73 L HN 0.652 nan 8.230 nan 0.000 0.416 74 N N 4.283 122.979 118.700 -0.007 0.000 2.705 74 N HA -0.187 4.553 4.740 0.000 0.000 0.255 74 N C 0.961 176.463 175.510 -0.012 0.000 1.008 74 N CA 1.690 54.734 53.050 -0.010 0.000 0.742 74 N CB -0.894 37.584 38.487 -0.016 0.000 0.906 74 N HN 1.319 nan 8.380 nan 0.000 0.541 75 G N -1.137 107.658 108.800 -0.007 0.000 2.253 75 G HA2 -0.363 3.597 3.960 0.000 0.000 0.251 75 G HA3 -0.363 3.597 3.960 0.000 0.000 0.251 75 G C 0.107 175.003 174.900 -0.006 0.000 0.998 75 G CA 0.629 45.725 45.100 -0.007 0.000 0.621 75 G HN 0.796 nan 8.290 nan 0.000 0.524 76 R N 1.165 121.659 120.500 -0.009 0.000 2.460 76 R HA 0.756 5.096 4.340 0.000 0.000 0.303 76 R C 0.317 176.617 176.300 0.000 0.000 0.968 76 R CA 0.182 56.277 56.100 -0.009 0.000 0.889 76 R CB 1.015 31.302 30.300 -0.022 0.000 1.123 76 R HN 0.853 nan 8.270 nan 0.000 0.455 77 A N 3.831 126.657 122.820 0.010 0.000 2.404 77 A HA 0.426 4.747 4.320 0.000 0.000 0.273 77 A C -0.483 177.110 177.584 0.014 0.000 1.144 77 A CA -0.319 51.736 52.037 0.030 0.000 0.806 77 A CB -0.267 18.762 19.000 0.048 0.000 1.080 77 A HN 0.804 nan 8.150 nan 0.000 0.509 78 C N 0.947 120.252 119.300 0.008 0.000 2.913 78 C HA 0.811 5.272 4.460 0.000 0.000 0.322 78 C C -0.061 174.863 174.990 -0.110 0.000 1.292 78 C CA -0.607 58.377 59.018 -0.056 0.000 1.649 78 C CB 1.643 29.344 27.740 -0.065 0.000 2.139 78 C HN 0.811 nan 8.230 nan 0.000 0.475 79 V N 2.748 122.497 119.914 -0.276 0.000 2.623 79 V HA 0.649 4.769 4.120 0.000 0.000 0.304 79 V C -1.039 174.805 176.094 -0.417 0.000 1.054 79 V CA -0.224 61.762 62.300 -0.523 0.000 0.882 79 V CB 1.516 32.824 31.823 -0.857 0.000 1.002 79 V HN 0.923 nan 8.190 nan 0.000 0.424 80 M N 6.897 126.333 119.600 -0.274 0.000 2.456 80 M HA 0.575 5.055 4.480 0.000 0.000 0.324 80 M C -0.654 175.635 176.300 -0.018 0.000 1.124 80 M CA -0.480 54.737 55.300 -0.139 0.000 0.959 80 M CB 2.376 34.933 32.600 -0.073 0.000 1.692 80 M HN 0.459 nan 8.290 nan 0.000 0.444 81 M N 2.539 122.175 119.600 0.060 0.000 2.077 81 M HA 0.214 4.694 4.480 0.000 0.000 0.348 81 M C -0.307 176.063 176.300 0.117 0.000 1.252 81 M CA -0.041 55.383 55.300 0.207 0.000 1.096 81 M CB 0.756 33.495 32.600 0.232 0.000 1.568 81 M HN 0.555 nan 8.290 nan 0.000 0.456 82 Q N 3.018 122.870 119.800 0.085 0.000 2.566 82 Q HA 0.433 4.773 4.340 0.000 0.000 0.221 82 Q C -0.159 175.850 176.000 0.015 0.000 1.195 82 Q CA -0.230 55.581 55.803 0.013 0.000 0.967 82 Q CB 0.749 29.463 28.738 -0.041 0.000 1.337 82 Q HN 0.987 nan 8.270 nan 0.000 0.553 83 G N 2.259 111.090 108.800 0.052 0.000 2.770 83 G HA2 -0.137 3.823 3.960 0.000 0.000 0.686 83 G HA3 -0.137 3.823 3.960 0.000 0.000 0.686 83 G C -0.861 174.020 174.900 -0.031 0.000 1.180 83 G CA -0.746 44.388 45.100 0.056 0.000 0.767 83 G HN 0.624 nan 8.290 nan 0.000 0.646 84 R N -0.347 120.052 120.500 -0.169 0.000 3.076 84 R HA 0.934 5.274 4.340 0.000 0.000 0.239 84 R C -0.907 174.991 176.300 -0.669 0.000 1.392 84 R CA -1.109 54.678 56.100 -0.522 0.000 1.044 84 R CB 0.869 30.953 30.300 -0.361 0.000 1.389 84 R HN 0.452 nan 8.270 nan 0.000 0.498 85 F N -0.677 119.142 119.950 -0.217 0.000 2.507 85 F HA 0.505 5.032 4.527 0.000 0.000 0.327 85 F C -0.238 175.318 175.800 -0.406 0.000 1.068 85 F CA -0.790 57.118 58.000 -0.154 0.000 0.965 85 F CB 1.688 40.592 39.000 -0.160 0.000 1.192 85 F HN 0.459 nan 8.300 nan 0.000 0.476 86 H N 1.087 120.188 119.070 0.052 0.000 2.690 86 H HA 0.324 4.880 4.556 0.000 0.000 0.368 86 H C 0.843 175.994 175.328 -0.295 0.000 1.150 86 H CA -0.891 54.989 56.048 -0.280 0.000 1.174 86 H CB 1.966 31.116 29.762 -1.021 0.000 1.684 86 H HN 0.746 nan 8.280 nan 0.000 0.538 87 M N 1.729 121.286 119.600 -0.073 0.000 2.149 87 M HA -0.189 4.291 4.480 0.000 0.000 0.261 87 M C 1.053 177.252 176.300 -0.168 0.000 1.064 87 M CA 1.798 57.000 55.300 -0.162 0.000 1.102 87 M CB -0.123 32.379 32.600 -0.164 0.000 1.369 87 M HN 0.815 nan 8.290 nan 0.000 0.408 88 Y N 0.014 120.308 120.300 -0.009 0.000 2.574 88 Y HA 0.065 4.615 4.550 0.000 0.000 0.294 88 Y C 1.330 177.149 175.900 -0.136 0.000 1.142 88 Y CA 0.934 58.984 58.100 -0.083 0.000 1.314 88 Y CB -1.481 36.924 38.460 -0.092 0.000 0.991 88 Y HN 0.421 nan 8.280 nan 0.000 0.555 89 E N 0.326 120.389 120.200 -0.228 0.000 2.481 89 E HA 0.166 4.516 4.350 0.000 0.000 0.195 89 E C 1.585 177.913 176.600 -0.453 0.000 1.047 89 E CA 0.534 56.761 56.400 -0.289 0.000 0.867 89 E CB -0.115 29.319 29.700 -0.443 0.000 0.858 89 E HN 0.737 nan 8.360 nan 0.000 0.513 90 G N 0.549 109.129 108.800 -0.366 0.000 2.184 90 G HA2 -0.226 3.734 3.960 0.000 0.000 0.206 90 G HA3 -0.226 3.734 3.960 0.000 0.000 0.206 90 G C -0.350 174.351 174.900 -0.332 0.000 0.995 90 G CA -0.452 44.450 45.100 -0.329 0.000 0.651 90 G HN 0.118 nan 8.290 nan 0.000 0.511 91 Y N 1.287 121.424 120.300 -0.272 0.000 2.319 91 Y HA 0.525 5.075 4.550 0.000 0.000 0.328 91 Y C -1.643 173.970 175.900 -0.479 0.000 1.133 91 Y CA -2.632 55.236 58.100 -0.388 0.000 1.265 91 Y CB 0.560 38.800 38.460 -0.368 0.000 1.218 91 Y HN -0.001 nan 8.280 nan 0.000 0.508 92 P HA 0.081 nan 4.420 nan 0.000 0.274 92 P C 0.316 177.330 177.300 -0.477 0.000 1.246 92 P CA -0.230 62.544 63.100 -0.544 0.000 0.795 92 P CB 0.618 31.876 31.700 -0.735 0.000 1.006 93 F N 0.170 120.012 119.950 -0.181 0.000 2.333 93 F HA -0.095 4.433 4.527 0.000 0.000 0.300 93 F C 1.996 177.768 175.800 -0.046 0.000 1.083 93 F CA 0.682 58.626 58.000 -0.093 0.000 1.395 93 F CB -1.043 37.952 39.000 -0.010 0.000 1.056 93 F HN 0.528 nan 8.300 nan 0.000 0.529 94 W N 0.166 121.559 121.300 0.155 0.000 2.595 94 W HA -0.016 4.644 4.660 0.000 0.000 0.257 94 W C 1.402 178.007 176.519 0.143 0.000 1.267 94 W CA 0.590 58.017 57.345 0.136 0.000 1.300 94 W CB -1.024 28.502 29.460 0.110 0.000 1.120 94 W HN 0.078 nan 8.180 nan 0.000 0.618 95 K N 0.869 121.031 120.400 -0.396 0.000 2.168 95 K HA -0.016 4.304 4.320 0.000 0.000 0.201 95 K C 2.196 178.590 176.600 -0.343 0.000 1.049 95 K CA 0.864 56.871 56.287 -0.467 0.000 0.974 95 K CB -0.223 31.690 32.500 -0.979 0.000 0.792 95 K HN -0.104 nan 8.250 nan 0.000 0.463 96 V N 1.836 121.621 119.914 -0.215 0.000 2.324 96 V HA -0.244 3.876 4.120 0.000 0.000 0.250 96 V C 2.211 178.335 176.094 0.050 0.000 1.060 96 V CA 2.434 64.730 62.300 -0.007 0.000 1.042 96 V CB -0.746 31.178 31.823 0.168 0.000 0.650 96 V HN 0.544 nan 8.190 nan 0.000 0.450 97 T N -3.560 111.017 114.554 0.038 0.000 3.122 97 T HA 0.048 4.398 4.350 0.000 0.000 0.250 97 T C 1.471 176.139 174.700 -0.053 0.000 1.067 97 T CA 0.018 62.109 62.100 -0.015 0.000 0.966 97 T CB -0.353 68.501 68.868 -0.022 0.000 1.002 97 T HN 0.307 nan 8.240 nan 0.000 0.542 98 F N 3.878 123.711 119.950 -0.195 0.000 2.087 98 F HA 0.007 4.534 4.527 0.000 0.000 0.299 98 F C -1.094 174.433 175.800 -0.455 0.000 1.100 98 F CA 1.046 58.867 58.000 -0.299 0.000 1.226 98 F CB -1.247 37.430 39.000 -0.538 0.000 0.983 98 F HN 0.187 nan 8.300 nan 0.000 0.479 99 P HA -0.178 nan 4.420 nan 0.000 0.216 99 P C 2.080 178.651 177.300 -1.215 0.000 1.150 99 P CA 1.978 64.449 63.100 -1.049 0.000 0.843 99 P CB -0.118 31.125 31.700 -0.762 0.000 0.787 100 V N -0.124 119.395 119.914 -0.658 0.000 2.332 100 V HA -0.258 3.863 4.120 0.000 0.000 0.248 100 V C 2.412 178.294 176.094 -0.353 0.000 1.055 100 V CA 1.877 63.963 62.300 -0.357 0.000 1.038 100 V CB -1.017 30.705 31.823 -0.169 0.000 0.651 100 V HN 0.090 nan 8.190 nan 0.000 0.450 101 R N -0.579 119.628 120.500 -0.488 0.000 2.115 101 R HA -0.061 4.279 4.340 0.000 0.000 0.226 101 R C 2.215 178.302 176.300 -0.355 0.000 1.100 101 R CA 0.999 56.767 56.100 -0.554 0.000 0.980 101 R CB -0.379 29.262 30.300 -1.100 0.000 0.875 101 R HN 0.406 nan 8.270 nan 0.000 0.445 102 V N 0.553 120.170 119.914 -0.494 0.000 2.358 102 V HA -0.224 3.896 4.120 0.000 0.000 0.246 102 V C 1.862 177.923 176.094 -0.055 0.000 1.047 102 V CA 1.616 63.723 62.300 -0.321 0.000 1.035 102 V CB -0.485 31.049 31.823 -0.483 0.000 0.658 102 V HN 0.138 nan 8.190 nan 0.000 0.452 103 F N 0.100 120.017 119.950 -0.056 0.000 2.161 103 F HA -0.113 4.414 4.527 0.000 0.000 0.300 103 F C 2.554 178.361 175.800 0.011 0.000 1.089 103 F CA 1.153 59.152 58.000 -0.001 0.000 1.282 103 F CB -0.903 38.082 39.000 -0.025 0.000 1.010 103 F HN 0.030 nan 8.300 nan 0.000 0.485 104 R N 0.886 121.486 120.500 0.166 0.000 2.096 104 R HA -0.090 4.250 4.340 0.000 0.000 0.235 104 R C 2.092 178.467 176.300 0.125 0.000 1.127 104 R CA 1.043 57.219 56.100 0.126 0.000 0.968 104 R CB -0.882 29.481 30.300 0.105 0.000 0.861 104 R HN 0.318 nan 8.270 nan 0.000 0.440 105 L N 0.619 121.912 121.223 0.116 0.000 2.551 105 L HA -0.048 4.292 4.340 0.000 0.000 0.228 105 L C 1.938 178.871 176.870 0.105 0.000 1.153 105 L CA 0.395 55.291 54.840 0.093 0.000 0.851 105 L CB -0.106 41.986 42.059 0.054 0.000 0.959 105 L HN 0.130 nan 8.230 nan 0.000 0.451 106 L N -0.874 120.438 121.223 0.147 0.000 2.477 106 L HA 0.188 4.528 4.340 0.000 0.000 0.220 106 L C 1.453 178.402 176.870 0.132 0.000 1.106 106 L CA 0.693 55.633 54.840 0.167 0.000 0.851 106 L CB -0.006 42.210 42.059 0.261 0.000 0.994 106 L HN 0.430 nan 8.230 nan 0.000 0.462 107 G N -0.158 108.710 108.800 0.113 0.000 2.168 107 G HA2 -0.209 3.751 3.960 0.000 0.000 0.197 107 G HA3 -0.209 3.751 3.960 0.000 0.000 0.197 107 G C 0.177 175.121 174.900 0.074 0.000 0.997 107 G CA -0.211 44.939 45.100 0.083 0.000 0.658 107 G HN 0.015 nan 8.290 nan 0.000 0.513 108 V N 0.677 120.644 119.914 0.089 0.000 2.740 108 V HA 0.279 4.399 4.120 0.000 0.000 0.303 108 V C 1.324 177.444 176.094 0.044 0.000 1.054 108 V CA 1.287 63.618 62.300 0.052 0.000 1.106 108 V CB 1.404 33.252 31.823 0.041 0.000 0.957 108 V HN 0.498 nan 8.190 nan 0.000 0.486 109 E N 1.181 121.394 120.200 0.021 0.000 2.453 109 E HA 0.150 4.500 4.350 0.000 0.000 0.211 109 E C -0.025 176.582 176.600 0.011 0.000 0.897 109 E CA 0.208 56.619 56.400 0.019 0.000 1.063 109 E CB 0.961 30.669 29.700 0.013 0.000 1.080 109 E HN 0.729 nan 8.360 nan 0.000 0.512 110 T N 1.190 115.745 114.554 0.000 0.000 2.893 110 T HA 0.478 4.828 4.350 0.000 0.000 0.293 110 T C -1.434 173.263 174.700 -0.006 0.000 1.027 110 T CA -0.608 61.494 62.100 0.003 0.000 0.988 110 T CB 2.121 70.988 68.868 -0.002 0.000 1.043 110 T HN -0.086 nan 8.240 nan 0.000 0.461 111 L N 3.619 124.852 121.223 0.016 0.000 2.356 111 L HA 0.765 5.105 4.340 0.000 0.000 0.277 111 L C -1.261 175.637 176.870 0.046 0.000 0.996 111 L CA -0.577 54.268 54.840 0.009 0.000 0.822 111 L CB 1.523 43.594 42.059 0.021 0.000 1.256 111 L HN 0.466 nan 8.230 nan 0.000 0.413 112 V N 5.862 125.796 119.914 0.034 0.000 2.347 112 V HA 0.549 4.669 4.120 0.000 0.000 0.280 112 V C -0.325 175.745 176.094 -0.041 0.000 1.021 112 V CA -0.583 61.767 62.300 0.082 0.000 0.847 112 V CB 1.621 33.528 31.823 0.139 0.000 0.990 112 V HN 0.626 nan 8.190 nan 0.000 0.444 113 V N 2.413 122.257 119.914 -0.117 0.000 2.459 113 V HA 0.974 5.094 4.120 0.000 0.000 0.295 113 V C -0.044 175.800 176.094 -0.417 0.000 1.029 113 V CA -0.236 61.942 62.300 -0.203 0.000 0.874 113 V CB 1.561 33.293 31.823 -0.151 0.000 0.985 113 V HN 0.917 nan 8.190 nan 0.000 0.438 114 T N 1.689 115.980 114.554 -0.438 0.000 2.916 114 T HA 0.874 5.224 4.350 0.000 0.000 0.292 114 T C -0.691 173.805 174.700 -0.340 0.000 1.055 114 T CA -0.384 61.329 62.100 -0.645 0.000 1.009 114 T CB 2.080 70.514 68.868 -0.724 0.000 1.118 114 T HN 1.470 nan 8.240 nan 0.000 0.497 115 N N -0.285 118.252 118.700 -0.272 0.000 3.116 115 N HA 0.612 5.352 4.740 0.000 0.000 0.244 115 N C -1.737 173.783 175.510 0.016 0.000 1.485 115 N CA -0.943 52.056 53.050 -0.086 0.000 0.884 115 N CB 1.139 39.572 38.487 -0.091 0.000 1.415 115 N HN 1.014 nan 8.380 nan 0.000 0.524 116 A N -0.500 122.381 122.820 0.102 0.000 2.317 116 A HA 0.948 5.268 4.320 0.000 0.000 0.327 116 A C -0.573 177.123 177.584 0.187 0.000 1.178 116 A CA -0.095 52.020 52.037 0.130 0.000 0.817 116 A CB 0.429 19.506 19.000 0.129 0.000 1.189 116 A HN 1.183 nan 8.150 nan 0.000 0.489 117 A N 1.179 124.106 122.820 0.177 0.000 2.566 117 A HA 0.848 5.168 4.320 0.000 0.000 0.292 117 A C 0.091 177.761 177.584 0.143 0.000 1.112 117 A CA -0.130 52.031 52.037 0.207 0.000 0.707 117 A CB 1.172 20.353 19.000 0.301 0.000 1.302 117 A HN 1.851 nan 8.150 nan 0.000 0.409 118 G N -0.240 108.632 108.800 0.121 0.000 2.356 118 G HA2 0.521 4.481 3.960 0.000 0.000 0.298 118 G HA3 0.521 4.481 3.960 0.000 0.000 0.298 118 G C 0.302 175.262 174.900 0.101 0.000 1.145 118 G CA 0.193 45.339 45.100 0.078 0.000 0.850 118 G HN 1.258 nan 8.290 nan 0.000 0.487 119 G N 0.888 109.758 108.800 0.116 0.000 2.349 119 G HA2 0.406 4.366 3.960 0.000 0.000 0.281 119 G HA3 0.406 4.366 3.960 0.000 0.000 0.281 119 G C 0.764 175.695 174.900 0.052 0.000 1.182 119 G CA -0.522 44.689 45.100 0.184 0.000 0.899 119 G HN 0.544 nan 8.290 nan 0.000 0.455 120 L N 2.238 123.451 121.223 -0.016 0.000 2.357 120 L HA 0.153 4.493 4.340 0.000 0.000 0.211 120 L C 1.325 178.077 176.870 -0.195 0.000 1.075 120 L CA -0.217 54.568 54.840 -0.092 0.000 0.830 120 L CB -0.055 41.954 42.059 -0.084 0.000 0.996 120 L HN 0.422 nan 8.230 nan 0.000 0.467 121 N N 1.384 119.837 118.700 -0.412 0.000 2.452 121 N HA 0.030 4.770 4.740 0.000 0.000 0.266 121 N C -1.861 173.421 175.510 -0.379 0.000 1.175 121 N CA -1.253 51.441 53.050 -0.593 0.000 0.945 121 N CB 1.661 39.322 38.487 -1.377 0.000 1.063 121 N HN -0.136 nan 8.380 nan 0.000 0.472 122 P HA -0.076 nan 4.420 nan 0.000 0.218 122 P C 0.516 177.785 177.300 -0.052 0.000 1.146 122 P CA 1.071 64.109 63.100 -0.104 0.000 0.813 122 P CB 0.347 31.997 31.700 -0.084 0.000 0.778 123 N N -1.790 116.868 118.700 -0.069 0.000 2.446 123 N HA -0.008 4.732 4.740 0.000 0.000 0.179 123 N C 0.479 176.116 175.510 0.212 0.000 1.054 123 N CA 0.502 53.581 53.050 0.047 0.000 0.905 123 N CB -0.272 38.243 38.487 0.046 0.000 0.973 123 N HN 0.101 nan 8.380 nan 0.000 0.448 124 F N 2.031 121.972 119.950 -0.014 0.000 2.490 124 F HA 0.189 4.716 4.527 0.000 0.000 0.336 124 F C 1.050 176.843 175.800 -0.012 0.000 1.178 124 F CA -0.573 57.418 58.000 -0.015 0.000 1.301 124 F CB 0.227 39.219 39.000 -0.013 0.000 1.175 124 F HN -0.138 nan 8.300 nan 0.000 0.593 125 E N -0.142 120.149 120.200 0.152 0.000 2.393 125 E HA 0.385 4.735 4.350 0.000 0.000 0.273 125 E C -1.351 175.270 176.600 0.035 0.000 0.918 125 E CA -1.094 55.351 56.400 0.075 0.000 0.773 125 E CB 2.779 32.508 29.700 0.048 0.000 1.275 125 E HN 0.141 nan 8.360 nan 0.000 0.451 126 V N 1.593 121.524 119.914 0.028 0.000 2.694 126 V HA 0.142 4.262 4.120 0.000 0.000 0.306 126 V C 1.360 177.457 176.094 0.004 0.000 1.054 126 V CA 2.015 64.323 62.300 0.015 0.000 1.161 126 V CB 0.321 32.150 31.823 0.010 0.000 0.916 126 V HN 1.100 nan 8.190 nan 0.000 0.490 127 G N 3.342 112.142 108.800 -0.000 0.000 2.213 127 G HA2 -0.192 3.768 3.960 0.000 0.000 0.236 127 G HA3 -0.192 3.768 3.960 0.000 0.000 0.236 127 G C 0.038 174.925 174.900 -0.023 0.000 0.991 127 G CA 0.063 45.164 45.100 0.002 0.000 0.629 127 G HN 0.666 nan 8.290 nan 0.000 0.517 128 D N 0.844 121.200 120.400 -0.073 0.000 2.423 128 D HA 0.375 5.015 4.640 0.000 0.000 0.238 128 D C 0.659 176.832 176.300 -0.211 0.000 1.142 128 D CA 0.277 54.174 54.000 -0.173 0.000 0.884 128 D CB 0.690 41.309 40.800 -0.301 0.000 1.199 128 D HN 0.113 nan 8.370 nan 0.000 0.438 129 I N 2.547 122.932 120.570 -0.307 0.000 2.330 129 I HA 0.220 4.390 4.170 0.000 0.000 0.289 129 I C 0.273 176.143 176.117 -0.412 0.000 1.001 129 I CA -0.358 60.756 61.300 -0.309 0.000 1.193 129 I CB 1.008 38.741 38.000 -0.445 0.000 1.345 129 I HN 0.220 nan 8.210 nan 0.000 0.461 130 M N 7.396 126.832 119.600 -0.273 0.000 2.066 130 M HA 0.317 4.797 4.480 0.000 0.000 0.340 130 M C -1.107 175.124 176.300 -0.115 0.000 1.053 130 M CA -0.984 54.152 55.300 -0.273 0.000 0.983 130 M CB 1.333 33.769 32.600 -0.273 0.000 1.520 130 M HN 0.406 nan 8.290 nan 0.000 0.428 131 L N 6.625 127.759 121.223 -0.148 0.000 2.455 131 L HA 0.265 4.605 4.340 0.000 0.000 0.272 131 L C -0.655 176.142 176.870 -0.121 0.000 1.174 131 L CA 0.299 55.076 54.840 -0.105 0.000 0.869 131 L CB 0.328 42.327 42.059 -0.101 0.000 1.130 131 L HN 0.532 nan 8.230 nan 0.000 0.474 132 I N 6.616 127.053 120.570 -0.221 0.000 2.363 132 I HA 0.139 4.309 4.170 0.000 0.000 0.292 132 I C 1.301 177.139 176.117 -0.465 0.000 1.075 132 I CA 0.352 61.431 61.300 -0.368 0.000 1.333 132 I CB 0.327 37.974 38.000 -0.590 0.000 1.415 132 I HN 0.816 nan 8.210 nan 0.000 0.502 133 R N 3.043 123.370 120.500 -0.288 0.000 2.223 133 R HA 0.070 4.410 4.340 0.000 0.000 0.198 133 R C -0.190 175.997 176.300 -0.189 0.000 0.984 133 R CA 0.534 56.541 56.100 -0.155 0.000 1.018 133 R CB 0.536 30.824 30.300 -0.019 0.000 0.945 133 R HN 0.718 nan 8.270 nan 0.000 0.479 134 D N -1.404 118.810 120.400 -0.310 0.000 2.725 134 D HA 0.132 4.772 4.640 0.000 0.000 0.292 134 D C -1.593 174.665 176.300 -0.069 0.000 1.288 134 D CA -0.465 53.451 54.000 -0.141 0.000 0.784 134 D CB 1.089 41.878 40.800 -0.020 0.000 1.308 134 D HN 0.265 nan 8.370 nan 0.000 0.429 135 H N -1.048 118.092 119.070 0.117 0.000 2.977 135 H HA 0.701 5.258 4.556 0.000 0.000 0.350 135 H C -0.983 174.401 175.328 0.095 0.000 1.238 135 H CA -1.008 55.122 56.048 0.136 0.000 1.124 135 H CB 1.363 31.273 29.762 0.246 0.000 1.866 135 H HN 0.262 nan 8.280 nan 0.000 0.550 136 I N 2.135 122.893 120.570 0.315 0.000 2.439 136 I HA 0.088 4.258 4.170 0.000 0.000 0.285 136 I C -0.562 175.520 176.117 -0.059 0.000 1.021 136 I CA -0.693 60.683 61.300 0.127 0.000 1.091 136 I CB 1.694 39.713 38.000 0.032 0.000 1.242 136 I HN 0.497 nan 8.210 nan 0.000 0.439 137 N N 7.159 125.751 118.700 -0.181 0.000 2.767 137 N HA 0.305 5.045 4.740 0.000 0.000 0.238 137 N C 0.704 175.852 175.510 -0.602 0.000 1.083 137 N CA -0.173 52.681 53.050 -0.326 0.000 0.964 137 N CB 0.641 38.991 38.487 -0.228 0.000 1.252 137 N HN 0.609 nan 8.380 nan 0.000 0.512 138 L N 2.922 123.860 121.223 -0.477 0.000 2.046 138 L HA -0.033 4.307 4.340 0.000 0.000 0.208 138 L C -0.605 176.149 176.870 -0.194 0.000 1.077 138 L CA 1.224 55.794 54.840 -0.451 0.000 0.747 138 L CB -1.249 40.706 42.059 -0.174 0.000 0.896 138 L HN 0.388 nan 8.230 nan 0.000 0.432 139 P HA -0.122 nan 4.420 nan 0.000 0.218 139 P C 1.567 178.928 177.300 0.102 0.000 1.149 139 P CA 1.565 64.718 63.100 0.088 0.000 0.817 139 P CB -0.156 31.687 31.700 0.239 0.000 0.785 140 G N -1.251 107.556 108.800 0.012 0.000 2.448 140 G HA2 -0.241 3.719 3.960 0.000 0.000 0.219 140 G HA3 -0.241 3.719 3.960 0.000 0.000 0.219 140 G C 1.115 176.145 174.900 0.216 0.000 1.127 140 G CA 0.232 45.377 45.100 0.075 0.000 0.766 140 G HN 0.118 nan 8.290 nan 0.000 0.552 141 F N 2.239 122.235 119.950 0.076 0.000 2.216 141 F HA -0.052 4.475 4.527 0.000 0.000 0.300 141 F C 2.831 178.668 175.800 0.062 0.000 1.085 141 F CA 0.904 58.943 58.000 0.065 0.000 1.326 141 F CB -0.608 38.426 39.000 0.057 0.000 1.027 141 F HN 0.267 nan 8.300 nan 0.000 0.497 142 S N -1.471 114.382 115.700 0.255 0.000 2.577 142 S HA 0.463 4.933 4.470 0.000 0.000 0.219 142 S C 1.659 176.340 174.600 0.134 0.000 0.962 142 S CA 0.318 58.616 58.200 0.164 0.000 0.921 142 S CB 0.123 63.402 63.200 0.132 0.000 0.789 142 S HN 0.539 nan 8.310 nan 0.000 0.497 143 G N 0.993 109.883 108.800 0.150 0.000 2.213 143 G HA2 -0.265 3.695 3.960 0.000 0.000 0.236 143 G HA3 -0.265 3.695 3.960 0.000 0.000 0.236 143 G C -0.097 174.890 174.900 0.145 0.000 0.991 143 G CA 0.016 45.195 45.100 0.131 0.000 0.629 143 G HN 0.588 nan 8.290 nan 0.000 0.517 144 E N 1.483 121.784 120.200 0.168 0.000 1.985 144 E HA 0.467 4.817 4.350 0.000 0.000 0.268 144 E C -0.006 176.805 176.600 0.352 0.000 1.219 144 E CA -0.171 56.367 56.400 0.231 0.000 0.942 144 E CB -0.111 29.713 29.700 0.206 0.000 1.045 144 E HN 0.355 nan 8.360 nan 0.000 0.413 145 N N 4.803 123.691 118.700 0.313 0.000 2.287 145 N HA 0.241 4.981 4.740 0.000 0.000 0.289 145 N C -2.355 173.285 175.510 0.215 0.000 1.066 145 N CA -1.753 51.417 53.050 0.201 0.000 0.841 145 N CB 2.007 40.555 38.487 0.102 0.000 1.599 145 N HN 0.146 nan 8.380 nan 0.000 0.476 146 P HA -0.006 nan 4.420 nan 0.000 0.225 146 P C 0.974 178.314 177.300 0.067 0.000 1.148 146 P CA 0.775 63.963 63.100 0.148 0.000 0.779 146 P CB 0.588 32.300 31.700 0.020 0.000 0.780 147 L N -1.322 119.891 121.223 -0.016 0.000 2.592 147 L HA 0.190 4.530 4.340 0.000 0.000 0.227 147 L C 1.612 178.458 176.870 -0.040 0.000 1.127 147 L CA -0.394 54.383 54.840 -0.105 0.000 0.884 147 L CB -0.327 41.608 42.059 -0.207 0.000 1.065 147 L HN -0.109 nan 8.230 nan 0.000 0.457 148 R N 1.315 121.836 120.500 0.036 0.000 2.522 148 R HA 0.374 4.714 4.340 0.000 0.000 0.284 148 R C 0.296 176.610 176.300 0.023 0.000 1.032 148 R CA 1.010 57.137 56.100 0.045 0.000 1.049 148 R CB 0.327 30.681 30.300 0.091 0.000 0.956 148 R HN 0.226 nan 8.270 nan 0.000 0.422 149 G N 3.913 112.714 108.800 0.001 0.000 2.384 149 G HA2 -0.146 3.815 3.960 0.000 0.000 0.668 149 G HA3 -0.146 3.815 3.960 0.000 0.000 0.668 149 G C -2.693 172.191 174.900 -0.027 0.000 1.280 149 G CA -1.122 43.968 45.100 -0.016 0.000 0.992 149 G HN 0.552 nan 8.290 nan 0.000 0.512 150 P HA 0.288 nan 4.420 nan 0.000 0.265 150 P C -0.102 177.190 177.300 -0.012 0.000 1.193 150 P CA -0.057 63.031 63.100 -0.021 0.000 0.765 150 P CB 0.446 32.137 31.700 -0.014 0.000 0.823 151 N N 1.998 120.684 118.700 -0.023 0.000 2.499 151 N HA 0.143 4.883 4.740 0.000 0.000 0.281 151 N C -0.543 174.998 175.510 0.052 0.000 1.098 151 N CA -0.364 52.690 53.050 0.007 0.000 0.979 151 N CB 0.520 38.988 38.487 -0.031 0.000 1.121 151 N HN 0.190 nan 8.380 nan 0.000 0.466 152 E N 2.100 122.384 120.200 0.139 0.000 2.035 152 E HA 0.125 4.475 4.350 0.000 0.000 0.271 152 E C 0.031 176.679 176.600 0.080 0.000 0.953 152 E CA -0.057 56.414 56.400 0.118 0.000 0.777 152 E CB 0.307 30.167 29.700 0.267 0.000 1.104 152 E HN 0.604 nan 8.360 nan 0.000 0.408 153 E N 3.199 123.380 120.200 -0.032 0.000 2.265 153 E HA -0.182 4.168 4.350 0.000 0.000 0.196 153 E C 1.197 177.713 176.600 -0.141 0.000 0.996 153 E CA 0.651 57.010 56.400 -0.068 0.000 0.832 153 E CB 0.119 29.771 29.700 -0.079 0.000 0.756 153 E HN 0.449 nan 8.360 nan 0.000 0.491 154 R N -0.515 119.818 120.500 -0.277 0.000 2.237 154 R HA -0.083 4.257 4.340 0.000 0.000 0.219 154 R C 1.303 177.391 176.300 -0.353 0.000 1.080 154 R CA 0.820 56.668 56.100 -0.421 0.000 0.995 154 R CB 0.048 29.830 30.300 -0.863 0.000 0.875 154 R HN 0.143 nan 8.270 nan 0.000 0.462 155 F N -1.396 118.502 119.950 -0.087 0.000 2.419 155 F HA 0.338 4.866 4.527 0.000 0.000 0.283 155 F C 1.409 177.013 175.800 -0.327 0.000 1.044 155 F CA 0.712 58.647 58.000 -0.109 0.000 1.376 155 F CB 0.096 39.093 39.000 -0.005 0.000 1.131 155 F HN -0.003 nan 8.300 nan 0.000 0.585 156 G N -0.754 107.872 108.800 -0.289 0.000 2.561 156 G HA2 0.462 4.422 3.960 0.000 0.000 0.310 156 G HA3 0.462 4.422 3.960 0.000 0.000 0.310 156 G C -1.559 173.180 174.900 -0.267 0.000 1.292 156 G CA -0.147 44.590 45.100 -0.605 0.000 0.811 156 G HN 0.149 nan 8.290 nan 0.000 0.482 157 V N -1.308 118.519 119.914 -0.146 0.000 3.036 157 V HA 0.686 4.806 4.120 0.000 0.000 0.308 157 V C 1.774 177.932 176.094 0.107 0.000 1.070 157 V CA 0.165 62.479 62.300 0.024 0.000 1.056 157 V CB 1.454 33.299 31.823 0.037 0.000 1.084 157 V HN 0.954 nan 8.190 nan 0.000 0.471 158 R N 1.669 122.131 120.500 -0.063 0.000 2.081 158 R HA 0.080 4.420 4.340 0.000 0.000 0.235 158 R C 0.380 176.370 176.300 -0.517 0.000 1.131 158 R CA 1.722 57.603 56.100 -0.364 0.000 0.960 158 R CB -0.366 29.538 30.300 -0.661 0.000 0.856 158 R HN 0.716 nan 8.270 nan 0.000 0.436 159 F N 2.642 122.645 119.950 0.087 0.000 2.449 159 F HA 0.414 4.941 4.527 0.000 0.000 0.344 159 F C -1.969 173.879 175.800 0.080 0.000 1.180 159 F CA -2.835 55.208 58.000 0.072 0.000 1.209 159 F CB 0.873 39.904 39.000 0.052 0.000 1.440 159 F HN 0.015 nan 8.300 nan 0.000 0.526 160 P HA 0.338 nan 4.420 nan 0.000 0.275 160 P C -0.409 176.976 177.300 0.142 0.000 1.227 160 P CA -0.207 62.997 63.100 0.173 0.000 0.781 160 P CB 1.513 33.333 31.700 0.199 0.000 0.906 161 A N 2.763 125.645 122.820 0.103 0.000 2.371 161 A HA 0.391 4.711 4.320 0.000 0.000 0.257 161 A C 0.698 178.318 177.584 0.059 0.000 1.089 161 A CA -0.260 51.824 52.037 0.078 0.000 0.794 161 A CB 0.302 19.337 19.000 0.058 0.000 1.029 161 A HN 0.582 nan 8.150 nan 0.000 0.488 162 M N 1.569 121.198 119.600 0.050 0.000 2.260 162 M HA 0.075 4.555 4.480 0.000 0.000 0.326 162 M C 1.707 177.999 176.300 -0.013 0.000 0.930 162 M CA 0.925 56.237 55.300 0.020 0.000 1.051 162 M CB -0.025 32.608 32.600 0.056 0.000 1.748 162 M HN 0.833 nan 8.290 nan 0.000 0.606 163 S N -0.103 115.605 115.700 0.013 0.000 2.474 163 S HA -0.059 4.411 4.470 0.000 0.000 0.235 163 S C 0.931 175.546 174.600 0.025 0.000 0.997 163 S CA 1.213 59.423 58.200 0.017 0.000 0.949 163 S CB -0.530 62.688 63.200 0.030 0.000 0.766 163 S HN 0.595 nan 8.310 nan 0.000 0.517 164 D N 0.287 120.697 120.400 0.017 0.000 2.670 164 D HA 0.506 5.146 4.640 0.000 0.000 0.255 164 D C 1.150 177.447 176.300 -0.004 0.000 1.286 164 D CA 0.133 54.150 54.000 0.028 0.000 0.830 164 D CB 0.180 40.997 40.800 0.029 0.000 1.065 164 D HN 0.301 nan 8.370 nan 0.000 0.486 165 A N -0.002 122.781 122.820 -0.062 0.000 1.902 165 A HA -0.108 4.212 4.320 0.000 0.000 0.217 165 A C 0.362 177.743 177.584 -0.338 0.000 1.181 165 A CA 0.721 52.614 52.037 -0.241 0.000 0.623 165 A CB -0.746 18.003 19.000 -0.419 0.000 0.818 165 A HN 0.327 nan 8.150 nan 0.000 0.443 166 Y N 0.946 121.257 120.300 0.018 0.000 2.535 166 Y HA 0.356 4.906 4.550 0.000 0.000 0.349 166 Y C 0.055 176.004 175.900 0.083 0.000 0.992 166 Y CA -1.442 56.688 58.100 0.050 0.000 1.248 166 Y CB -0.147 38.331 38.460 0.029 0.000 1.124 166 Y HN 0.270 nan 8.280 nan 0.000 0.520 167 D N 2.464 122.970 120.400 0.175 0.000 2.662 167 D HA -0.126 4.514 4.640 0.000 0.000 0.233 167 D C 1.448 177.855 176.300 0.178 0.000 1.129 167 D CA 0.638 54.727 54.000 0.149 0.000 0.851 167 D CB 0.722 41.599 40.800 0.128 0.000 1.152 167 D HN 0.581 nan 8.370 nan 0.000 0.507 168 R N 2.832 123.411 120.500 0.131 0.000 2.092 168 R HA -0.127 4.213 4.340 0.000 0.000 0.231 168 R C 1.078 177.446 176.300 0.113 0.000 1.119 168 R CA 1.273 57.449 56.100 0.127 0.000 0.970 168 R CB 0.144 30.500 30.300 0.093 0.000 0.864 168 R HN 0.561 nan 8.270 nan 0.000 0.440 169 D N 0.336 120.785 120.400 0.082 0.000 2.097 169 D HA -0.205 4.436 4.640 0.000 0.000 0.195 169 D C 1.897 178.223 176.300 0.044 0.000 0.989 169 D CA 1.538 55.571 54.000 0.055 0.000 0.827 169 D CB -0.111 40.708 40.800 0.032 0.000 0.966 169 D HN 0.350 nan 8.370 nan 0.000 0.456 170 M N 0.092 119.716 119.600 0.041 0.000 2.229 170 M HA -0.078 4.402 4.480 0.000 0.000 0.264 170 M C 2.233 178.539 176.300 0.009 0.000 1.063 170 M CA 1.011 56.276 55.300 -0.058 0.000 1.114 170 M CB -0.067 32.475 32.600 -0.097 0.000 1.387 170 M HN -0.096 nan 8.290 nan 0.000 0.420 171 R N 0.520 121.148 120.500 0.213 0.000 2.115 171 R HA -0.167 4.173 4.340 0.000 0.000 0.230 171 R C 2.322 178.780 176.300 0.264 0.000 1.111 171 R CA 1.552 57.836 56.100 0.307 0.000 0.976 171 R CB -0.260 30.220 30.300 0.299 0.000 0.870 171 R HN 0.606 nan 8.270 nan 0.000 0.445 172 Q N 0.199 120.116 119.800 0.196 0.000 2.137 172 Q HA -0.043 4.297 4.340 0.000 0.000 0.198 172 Q C 1.469 177.560 176.000 0.152 0.000 0.960 172 Q CA 0.621 56.542 55.803 0.196 0.000 0.847 172 Q CB 0.020 28.829 28.738 0.119 0.000 0.915 172 Q HN -0.022 nan 8.270 nan 0.000 0.448 173 K N 1.126 121.567 120.400 0.068 0.000 2.097 173 K HA -0.028 4.292 4.320 0.000 0.000 0.206 173 K C 2.149 178.769 176.600 0.033 0.000 1.049 173 K CA 1.245 57.542 56.287 0.016 0.000 0.933 173 K CB -0.383 32.074 32.500 -0.073 0.000 0.717 173 K HN 0.368 nan 8.250 nan 0.000 0.442 174 A N 0.654 123.488 122.820 0.023 0.000 1.902 174 A HA -0.189 4.131 4.320 0.000 0.000 0.217 174 A C 1.922 179.655 177.584 0.249 0.000 1.181 174 A CA 1.580 53.684 52.037 0.112 0.000 0.623 174 A CB -0.758 18.370 19.000 0.212 0.000 0.818 174 A HN 0.381 nan 8.150 nan 0.000 0.443 175 H N -0.669 118.528 119.070 0.211 0.000 2.389 175 H HA -0.035 4.521 4.556 0.000 0.000 0.299 175 H C 2.543 177.991 175.328 0.200 0.000 1.081 175 H CA 1.641 57.798 56.048 0.182 0.000 1.345 175 H CB 0.146 29.970 29.762 0.103 0.000 1.393 175 H HN 0.484 nan 8.280 nan 0.000 0.520 176 S N -0.629 115.230 115.700 0.265 0.000 2.368 176 S HA -0.143 4.327 4.470 0.000 0.000 0.224 176 S C 2.140 176.846 174.600 0.177 0.000 1.029 176 S CA 1.541 59.848 58.200 0.180 0.000 0.988 176 S CB -0.196 63.073 63.200 0.114 0.000 0.838 176 S HN 0.466 nan 8.310 nan 0.000 0.462 177 T N 1.130 115.804 114.554 0.200 0.000 2.746 177 T HA -0.116 4.234 4.350 0.000 0.000 0.267 177 T C 1.314 176.174 174.700 0.268 0.000 1.039 177 T CA 0.880 63.101 62.100 0.202 0.000 1.142 177 T CB -0.285 68.699 68.868 0.194 0.000 0.866 177 T HN 0.589 nan 8.240 nan 0.000 0.444 178 W N 2.368 123.765 121.300 0.163 0.000 2.392 178 W HA -0.035 4.625 4.660 0.000 0.000 0.279 178 W C 1.614 178.133 176.519 0.001 0.000 1.225 178 W CA 0.919 58.271 57.345 0.012 0.000 1.233 178 W CB -0.118 29.268 29.460 -0.124 0.000 1.122 178 W HN 0.301 nan 8.180 nan 0.000 0.561 179 K N 0.029 120.555 120.400 0.210 0.000 2.116 179 K HA -0.137 4.183 4.320 0.000 0.000 0.203 179 K C 2.028 178.632 176.600 0.007 0.000 1.052 179 K CA 1.214 57.566 56.287 0.109 0.000 0.952 179 K CB -0.337 32.245 32.500 0.137 0.000 0.729 179 K HN 0.200 nan 8.250 nan 0.000 0.446 180 Q N 0.233 120.043 119.800 0.016 0.000 2.291 180 Q HA -0.026 4.314 4.340 0.000 0.000 0.205 180 Q C 1.871 177.830 176.000 -0.069 0.000 0.970 180 Q CA 1.021 56.816 55.803 -0.014 0.000 0.876 180 Q CB -0.021 28.722 28.738 0.009 0.000 0.935 180 Q HN 0.329 nan 8.270 nan 0.000 0.455 181 M N -0.867 118.651 119.600 -0.136 0.000 2.394 181 M HA 0.023 4.503 4.480 0.000 0.000 0.264 181 M C 0.969 177.119 176.300 -0.250 0.000 1.073 181 M CA 0.936 56.100 55.300 -0.226 0.000 1.111 181 M CB 0.202 32.565 32.600 -0.395 0.000 1.401 181 M HN 0.382 nan 8.290 nan 0.000 0.448 182 G N 1.746 110.409 108.800 -0.230 0.000 2.225 182 G HA2 -0.180 3.780 3.960 0.000 0.000 0.264 182 G HA3 -0.180 3.780 3.960 0.000 0.000 0.264 182 G C -0.375 174.389 174.900 -0.227 0.000 1.060 182 G CA -0.249 44.747 45.100 -0.175 0.000 0.833 182 G HN 0.396 nan 8.290 nan 0.000 0.498 183 E N -0.012 119.956 120.200 -0.386 0.000 2.354 183 E HA 0.158 4.508 4.350 0.000 0.000 0.269 183 E C 1.685 178.230 176.600 -0.091 0.000 1.036 183 E CA -0.183 56.001 56.400 -0.361 0.000 0.876 183 E CB 0.940 30.163 29.700 -0.796 0.000 1.009 183 E HN 0.566 nan 8.360 nan 0.000 0.416 184 Q N 2.765 122.543 119.800 -0.036 0.000 2.137 184 Q HA -0.087 4.253 4.340 0.000 0.000 0.198 184 Q C 0.621 176.671 176.000 0.083 0.000 0.960 184 Q CA 1.038 56.853 55.803 0.020 0.000 0.847 184 Q CB -0.150 28.590 28.738 0.004 0.000 0.915 184 Q HN 0.155 nan 8.270 nan 0.000 0.448 185 R N 1.879 122.458 120.500 0.132 0.000 2.357 185 R HA 0.180 4.520 4.340 0.000 0.000 0.296 185 R C -0.840 175.626 176.300 0.277 0.000 1.052 185 R CA -0.259 55.936 56.100 0.159 0.000 0.988 185 R CB 0.643 31.022 30.300 0.133 0.000 1.025 185 R HN 0.027 nan 8.270 nan 0.000 0.469 186 E N 2.575 122.857 120.200 0.137 0.000 2.404 186 E HA 0.074 4.424 4.350 0.000 0.000 0.261 186 E C -0.666 175.790 176.600 -0.241 0.000 1.074 186 E CA -0.408 56.032 56.400 0.068 0.000 0.917 186 E CB 0.305 30.022 29.700 0.029 0.000 0.965 186 E HN 0.370 nan 8.360 nan 0.000 0.433 187 L N 3.108 123.950 121.223 -0.635 0.000 2.361 187 L HA 0.073 4.413 4.340 0.000 0.000 0.278 187 L C -0.335 176.247 176.870 -0.481 0.000 1.113 187 L CA 0.114 54.287 54.840 -1.110 0.000 0.849 187 L CB 0.228 41.415 42.059 -1.453 0.000 1.155 187 L HN 0.312 nan 8.230 nan 0.000 0.452 188 Q N 4.324 123.845 119.800 -0.465 0.000 2.317 188 Q HA 0.432 4.772 4.340 0.000 0.000 0.229 188 Q C -0.722 175.175 176.000 -0.173 0.000 0.984 188 Q CA -0.178 55.462 55.803 -0.270 0.000 0.911 188 Q CB 1.172 29.605 28.738 -0.509 0.000 1.217 188 Q HN 0.640 nan 8.270 nan 0.000 0.501 189 E N -0.969 119.236 120.200 0.008 0.000 2.383 189 E HA 0.760 5.110 4.350 0.000 0.000 0.275 189 E C -0.795 175.901 176.600 0.159 0.000 0.918 189 E CA -0.698 55.736 56.400 0.056 0.000 0.764 189 E CB 2.379 32.140 29.700 0.102 0.000 1.252 189 E HN 0.733 nan 8.360 nan 0.000 0.449 190 G N 0.293 109.160 108.800 0.113 0.000 2.342 190 G HA2 0.283 4.243 3.960 0.000 0.000 0.297 190 G HA3 0.283 4.243 3.960 0.000 0.000 0.297 190 G C -1.322 173.617 174.900 0.065 0.000 1.313 190 G CA -0.625 44.558 45.100 0.139 0.000 0.830 190 G HN 0.282 nan 8.290 nan 0.000 0.506 191 T N 0.590 115.186 114.554 0.071 0.000 2.795 191 T HA 0.497 4.847 4.350 0.000 0.000 0.282 191 T C -1.143 173.627 174.700 0.117 0.000 0.980 191 T CA 0.054 62.190 62.100 0.060 0.000 1.012 191 T CB 1.079 69.973 68.868 0.044 0.000 0.936 191 T HN 0.477 nan 8.240 nan 0.000 0.457 192 Y N 3.717 124.017 120.300 0.000 0.000 2.330 192 Y HA 0.609 5.159 4.550 0.000 0.000 0.336 192 Y C -0.498 175.429 175.900 0.046 0.000 1.036 192 Y CA -0.744 57.370 58.100 0.024 0.000 1.125 192 Y CB 0.933 39.391 38.460 -0.004 0.000 1.194 192 Y HN 0.432 nan 8.280 nan 0.000 0.469 193 V N 8.707 128.338 119.914 -0.471 0.000 2.513 193 V HA 0.481 4.601 4.120 0.000 0.000 0.299 193 V C -0.903 174.853 176.094 -0.563 0.000 1.035 193 V CA -0.833 61.264 62.300 -0.339 0.000 0.889 193 V CB 1.534 33.243 31.823 -0.189 0.000 0.988 193 V HN 0.901 nan 8.190 nan 0.000 0.440 194 M N 7.582 127.024 119.600 -0.264 0.000 2.364 194 M HA 0.604 5.084 4.480 0.000 0.000 0.334 194 M C -1.726 174.536 176.300 -0.064 0.000 1.107 194 M CA -0.571 54.651 55.300 -0.130 0.000 0.988 194 M CB 1.421 34.056 32.600 0.059 0.000 1.673 194 M HN 0.703 nan 8.290 nan 0.000 0.441 195 L N 2.577 123.795 121.223 -0.008 0.000 2.309 195 L HA 0.812 5.152 4.340 0.000 0.000 0.261 195 L C 0.779 177.702 176.870 0.089 0.000 1.021 195 L CA -0.583 54.272 54.840 0.025 0.000 0.823 195 L CB 0.243 42.304 42.059 0.004 0.000 1.366 195 L HN 0.702 nan 8.230 nan 0.000 0.423 196 G N -0.500 108.353 108.800 0.089 0.000 2.418 196 G HA2 0.371 4.331 3.960 0.000 0.000 0.217 196 G HA3 0.371 4.331 3.960 0.000 0.000 0.217 196 G C 0.770 175.756 174.900 0.144 0.000 1.158 196 G CA 0.822 45.993 45.100 0.119 0.000 0.771 196 G HN 1.475 nan 8.290 nan 0.000 0.545 197 G N 0.104 108.932 108.800 0.046 0.000 2.681 197 G HA2 -0.130 3.830 3.960 0.000 0.000 0.220 197 G HA3 -0.130 3.830 3.960 0.000 0.000 0.220 197 G C -0.927 173.923 174.900 -0.083 0.000 1.353 197 G CA 0.228 45.290 45.100 -0.064 0.000 0.872 197 G HN 0.418 nan 8.290 nan 0.000 0.557 198 P HA 0.074 nan 4.420 nan 0.000 0.240 198 P C 0.624 177.587 177.300 -0.561 0.000 1.190 198 P CA 0.673 63.426 63.100 -0.578 0.000 0.781 198 P CB -0.226 31.058 31.700 -0.693 0.000 0.931 199 N N 0.516 119.005 118.700 -0.351 0.000 2.444 199 N HA 0.005 4.745 4.740 0.000 0.000 0.255 199 N C -0.519 174.798 175.510 -0.321 0.000 1.255 199 N CA -0.162 52.701 53.050 -0.311 0.000 0.933 199 N CB 0.477 38.885 38.487 -0.132 0.000 1.143 199 N HN -0.189 nan 8.380 nan 0.000 0.453 200 F N 0.189 120.106 119.950 -0.055 0.000 2.370 200 F HA 0.210 4.737 4.527 0.000 0.000 0.324 200 F C 0.927 176.714 175.800 -0.022 0.000 1.116 200 F CA -0.515 57.464 58.000 -0.035 0.000 1.123 200 F CB 0.409 39.394 39.000 -0.025 0.000 1.238 200 F HN 0.418 nan 8.300 nan 0.000 0.536 201 E N -0.208 120.120 120.200 0.213 0.000 2.390 201 E HA 0.236 4.586 4.350 0.000 0.000 0.261 201 E C 0.115 176.763 176.600 0.079 0.000 1.076 201 E CA -0.263 56.199 56.400 0.104 0.000 0.905 201 E CB 0.198 29.941 29.700 0.071 0.000 0.984 201 E HN 0.580 nan 8.360 nan 0.000 0.427 202 T N -2.025 112.564 114.554 0.058 0.000 2.847 202 T HA 0.173 4.523 4.350 0.000 0.000 0.279 202 T C 1.208 175.922 174.700 0.024 0.000 0.984 202 T CA -0.824 61.311 62.100 0.058 0.000 0.988 202 T CB 0.791 69.703 68.868 0.073 0.000 1.040 202 T HN 0.122 nan 8.240 nan 0.000 0.528 203 V N 1.449 121.365 119.914 0.004 0.000 2.343 203 V HA -0.119 4.001 4.120 0.000 0.000 0.247 203 V C 3.105 179.148 176.094 -0.084 0.000 1.051 203 V CA 2.305 64.531 62.300 -0.123 0.000 1.036 203 V CB -1.629 29.947 31.823 -0.413 0.000 0.654 203 V HN 1.076 nan 8.190 nan 0.000 0.451 204 A N -0.347 122.484 122.820 0.018 0.000 1.933 204 A HA -0.249 4.071 4.320 0.000 0.000 0.218 204 A C 2.161 179.756 177.584 0.019 0.000 1.175 204 A CA 1.929 53.992 52.037 0.043 0.000 0.628 204 A CB -0.427 18.632 19.000 0.100 0.000 0.814 204 A HN 0.652 nan 8.150 nan 0.000 0.444 205 E N -0.960 119.252 120.200 0.021 0.000 2.107 205 E HA -0.144 4.206 4.350 0.000 0.000 0.191 205 E C 2.038 178.638 176.600 -0.000 0.000 0.982 205 E CA 1.100 57.511 56.400 0.017 0.000 0.809 205 E CB -0.347 29.368 29.700 0.026 0.000 0.756 205 E HN 0.671 nan 8.360 nan 0.000 0.459 206 C N 0.741 120.032 119.300 -0.015 0.000 2.429 206 C HA -0.081 4.379 4.460 0.000 0.000 0.277 206 C C 2.573 177.539 174.990 -0.040 0.000 1.262 206 C CA 0.582 59.581 59.018 -0.031 0.000 1.733 206 C CB -0.822 26.890 27.740 -0.048 0.000 2.010 206 C HN 0.387 nan 8.230 nan 0.000 0.483 207 R N 0.425 120.897 120.500 -0.047 0.000 2.081 207 R HA -0.117 4.224 4.340 0.000 0.000 0.235 207 R C 2.238 178.525 176.300 -0.023 0.000 1.131 207 R CA 1.257 57.330 56.100 -0.044 0.000 0.960 207 R CB -0.578 29.694 30.300 -0.046 0.000 0.856 207 R HN 0.565 nan 8.270 nan 0.000 0.436 208 L N 1.083 122.300 121.223 -0.009 0.000 1.994 208 L HA -0.192 4.148 4.340 0.000 0.000 0.208 208 L C 2.088 178.960 176.870 0.003 0.000 1.071 208 L CA 1.501 56.344 54.840 0.005 0.000 0.745 208 L CB -0.211 41.858 42.059 0.017 0.000 0.892 208 L HN 0.192 nan 8.230 nan 0.000 0.431 209 L N -0.268 120.952 121.223 -0.005 0.000 2.079 209 L HA -0.230 4.110 4.340 0.000 0.000 0.210 209 L C 2.821 179.678 176.870 -0.022 0.000 1.081 209 L CA 1.196 56.029 54.840 -0.012 0.000 0.752 209 L CB -0.577 41.466 42.059 -0.025 0.000 0.896 209 L HN 0.315 nan 8.230 nan 0.000 0.433 210 R N 0.811 121.291 120.500 -0.033 0.000 2.075 210 R HA -0.116 4.224 4.340 0.000 0.000 0.232 210 R C 1.863 178.143 176.300 -0.033 0.000 1.126 210 R CA 1.465 57.537 56.100 -0.047 0.000 0.963 210 R CB -0.493 29.771 30.300 -0.060 0.000 0.858 210 R HN 0.306 nan 8.270 nan 0.000 0.435 211 N N 0.273 118.961 118.700 -0.020 0.000 2.512 211 N HA -0.053 4.687 4.740 0.000 0.000 0.183 211 N C 1.111 176.624 175.510 0.004 0.000 1.073 211 N CA 0.722 53.767 53.050 -0.009 0.000 0.911 211 N CB 0.054 38.539 38.487 -0.004 0.000 0.964 211 N HN 0.311 nan 8.380 nan 0.000 0.447 212 L N -0.767 120.463 121.223 0.012 0.000 2.554 212 L HA 0.139 4.479 4.340 0.000 0.000 0.226 212 L C 1.173 178.060 176.870 0.028 0.000 1.137 212 L CA 0.330 55.190 54.840 0.034 0.000 0.863 212 L CB -0.196 41.894 42.059 0.052 0.000 0.985 212 L HN 0.188 nan 8.230 nan 0.000 0.451 213 G N -0.036 108.766 108.800 0.005 0.000 2.144 213 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 213 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 213 G C 0.275 175.169 174.900 -0.010 0.000 0.988 213 G CA -0.092 45.006 45.100 -0.002 0.000 0.659 213 G HN 0.449 nan 8.290 nan 0.000 0.522 214 A N -0.103 122.705 122.820 -0.020 0.000 2.354 214 A HA 0.656 4.976 4.320 0.000 0.000 0.269 214 A C 0.916 178.466 177.584 -0.058 0.000 1.109 214 A CA 0.455 52.475 52.037 -0.030 0.000 0.800 214 A CB 0.515 19.487 19.000 -0.046 0.000 1.045 214 A HN 0.160 nan 8.150 nan 0.000 0.489 215 D N 0.376 120.755 120.400 -0.035 0.000 2.422 215 D HA 0.333 4.973 4.640 0.000 0.000 0.218 215 D C 0.442 176.765 176.300 0.039 0.000 1.047 215 D CA 1.282 55.231 54.000 -0.086 0.000 0.885 215 D CB 0.675 41.459 40.800 -0.026 0.000 1.035 215 D HN 0.672 nan 8.370 nan 0.000 0.502 216 A N 0.644 123.518 122.820 0.089 0.000 2.549 216 A HA 0.564 4.884 4.320 0.000 0.000 0.297 216 A C -1.448 176.085 177.584 -0.084 0.000 1.061 216 A CA -0.584 51.524 52.037 0.118 0.000 0.690 216 A CB 2.440 21.606 19.000 0.277 0.000 1.287 216 A HN -0.066 nan 8.150 nan 0.000 0.402 217 V N 1.229 121.089 119.914 -0.091 0.000 2.656 217 V HA 0.931 5.051 4.120 0.000 0.000 0.307 217 V C 0.156 176.170 176.094 -0.133 0.000 1.051 217 V CA 0.734 62.895 62.300 -0.232 0.000 0.893 217 V CB 1.667 33.427 31.823 -0.104 0.000 0.999 217 V HN 1.868 nan 8.190 nan 0.000 0.426 218 G N 4.549 113.191 108.800 -0.264 0.000 2.749 218 G HA2 0.515 4.475 3.960 0.000 0.000 0.300 218 G HA3 0.515 4.475 3.960 0.000 0.000 0.300 218 G C -0.663 174.336 174.900 0.164 0.000 1.352 218 G CA -0.645 44.530 45.100 0.124 0.000 0.789 218 G HN 0.684 nan 8.290 nan 0.000 0.509 219 M N 1.187 120.968 119.600 0.303 0.000 2.685 219 M HA 0.330 4.810 4.480 0.000 0.000 0.355 219 M C 0.473 177.002 176.300 0.381 0.000 1.197 219 M CA -0.290 55.202 55.300 0.320 0.000 0.947 219 M CB 0.652 33.473 32.600 0.368 0.000 1.346 219 M HN 0.580 nan 8.290 nan 0.000 0.516 220 S N -2.523 113.391 115.700 0.357 0.000 3.070 220 S HA 0.621 5.091 4.470 0.000 0.000 0.320 220 S C 0.567 175.229 174.600 0.102 0.000 1.215 220 S CA 0.269 58.590 58.200 0.202 0.000 0.956 220 S CB 1.565 64.843 63.200 0.130 0.000 1.337 220 S HN 0.223 nan 8.310 nan 0.000 0.639 221 T N 0.186 114.708 114.554 -0.053 0.000 12.481 221 T HA -0.273 4.077 4.350 0.000 0.000 0.418 221 T C 1.388 176.005 174.700 -0.138 0.000 1.450 221 T CA 1.784 63.797 62.100 -0.145 0.000 2.393 221 T CB -2.231 66.438 68.868 -0.331 0.000 2.837 221 T HN 1.013 nan 8.240 nan 0.000 0.792 222 V N 2.907 122.745 119.914 -0.126 0.000 2.324 222 V HA -0.177 3.943 4.120 0.000 0.000 0.250 222 V C -0.182 175.725 176.094 -0.311 0.000 1.060 222 V CA 2.810 64.946 62.300 -0.272 0.000 1.042 222 V CB -1.573 30.021 31.823 -0.381 0.000 0.650 222 V HN 0.459 nan 8.190 nan 0.000 0.450 223 P HA -0.122 nan 4.420 nan 0.000 0.216 223 P C 1.528 178.674 177.300 -0.256 0.000 1.153 223 P CA 1.294 64.106 63.100 -0.481 0.000 0.848 223 P CB 0.015 31.282 31.700 -0.722 0.000 0.787 224 E N -0.703 119.387 120.200 -0.182 0.000 2.077 224 E HA -0.112 4.238 4.350 0.000 0.000 0.193 224 E C 2.006 178.543 176.600 -0.105 0.000 0.989 224 E CA 0.923 57.250 56.400 -0.121 0.000 0.800 224 E CB -1.041 28.602 29.700 -0.096 0.000 0.746 224 E HN -0.011 nan 8.360 nan 0.000 0.452 225 V N 0.914 120.764 119.914 -0.108 0.000 2.343 225 V HA -0.247 3.873 4.120 0.000 0.000 0.247 225 V C 2.138 178.183 176.094 -0.082 0.000 1.051 225 V CA 1.516 63.755 62.300 -0.102 0.000 1.036 225 V CB -0.384 31.391 31.823 -0.079 0.000 0.654 225 V HN 0.283 nan 8.190 nan 0.000 0.451 226 I N -0.416 120.111 120.570 -0.072 0.000 2.179 226 I HA -0.214 3.956 4.170 0.000 0.000 0.242 226 I C 2.359 178.451 176.117 -0.041 0.000 1.088 226 I CA 1.312 62.587 61.300 -0.043 0.000 1.357 226 I CB -0.356 37.597 38.000 -0.078 0.000 1.051 226 I HN 0.150 nan 8.210 nan 0.000 0.409 227 V N 0.907 120.773 119.914 -0.079 0.000 2.427 227 V HA -0.255 3.865 4.120 0.000 0.000 0.248 227 V C 2.669 178.739 176.094 -0.041 0.000 1.051 227 V CA 1.841 64.097 62.300 -0.073 0.000 1.048 227 V CB -0.886 30.863 31.823 -0.122 0.000 0.666 227 V HN 0.482 nan 8.190 nan 0.000 0.456 228 A N -0.078 122.711 122.820 -0.051 0.000 1.902 228 A HA -0.187 4.133 4.320 0.000 0.000 0.217 228 A C 2.345 179.919 177.584 -0.018 0.000 1.181 228 A CA 1.420 53.435 52.037 -0.035 0.000 0.623 228 A CB -0.416 18.561 19.000 -0.038 0.000 0.818 228 A HN 0.385 nan 8.150 nan 0.000 0.443 229 R N -0.841 119.648 120.500 -0.019 0.000 2.092 229 R HA -0.104 4.236 4.340 0.000 0.000 0.231 229 R C 2.122 178.445 176.300 0.039 0.000 1.119 229 R CA 1.451 57.547 56.100 -0.007 0.000 0.970 229 R CB -1.193 29.093 30.300 -0.024 0.000 0.864 229 R HN 0.858 nan 8.270 nan 0.000 0.440 230 H N 0.518 119.565 119.070 -0.037 0.000 2.352 230 H HA -0.127 4.429 4.556 0.000 0.000 0.299 230 H C 1.394 176.723 175.328 0.001 0.000 1.097 230 H CA 1.958 57.994 56.048 -0.020 0.000 1.311 230 H CB 0.220 29.958 29.762 -0.041 0.000 1.377 230 H HN 0.329 nan 8.280 nan 0.000 0.504 231 C N -0.395 118.885 119.300 -0.035 0.000 2.625 231 C HA 0.538 4.999 4.460 0.000 0.000 0.285 231 C C 1.662 176.645 174.990 -0.012 0.000 1.279 231 C CA 0.276 59.272 59.018 -0.037 0.000 1.698 231 C CB -0.690 27.066 27.740 0.027 0.000 1.821 231 C HN 0.768 nan 8.230 nan 0.000 0.600 232 G N 0.772 109.557 108.800 -0.025 0.000 2.141 232 G HA2 -0.193 3.767 3.960 0.000 0.000 0.242 232 G HA3 -0.193 3.767 3.960 0.000 0.000 0.242 232 G C -0.178 174.723 174.900 0.001 0.000 0.982 232 G CA 0.181 45.275 45.100 -0.011 0.000 0.662 232 G HN 0.648 nan 8.290 nan 0.000 0.527 233 L N 0.447 121.671 121.223 0.002 0.000 2.371 233 L HA 0.449 4.789 4.340 0.000 0.000 0.272 233 L C 1.334 178.203 176.870 -0.002 0.000 1.124 233 L CA -0.847 53.997 54.840 0.007 0.000 0.816 233 L CB 0.883 42.951 42.059 0.015 0.000 1.129 233 L HN 0.271 nan 8.230 nan 0.000 0.448 234 R N 1.940 122.444 120.500 0.007 0.000 2.438 234 R HA 0.443 4.783 4.340 0.000 0.000 0.287 234 R C -1.317 174.997 176.300 0.023 0.000 1.077 234 R CA -0.388 55.721 56.100 0.014 0.000 1.034 234 R CB 0.886 31.199 30.300 0.021 0.000 0.993 234 R HN 0.430 nan 8.270 nan 0.000 0.459 235 V N 5.888 125.812 119.914 0.017 0.000 2.604 235 V HA 0.509 4.629 4.120 0.000 0.000 0.305 235 V C -0.897 175.297 176.094 0.167 0.000 1.043 235 V CA -0.676 61.638 62.300 0.023 0.000 0.888 235 V CB 1.436 33.173 31.823 -0.143 0.000 0.995 235 V HN 0.701 nan 8.190 nan 0.000 0.429 236 F N 2.725 122.706 119.950 0.053 0.000 2.578 236 F HA 0.924 5.452 4.527 0.000 0.000 0.311 236 F C 0.056 175.940 175.800 0.140 0.000 1.094 236 F CA -0.156 57.922 58.000 0.130 0.000 0.923 236 F CB 2.250 41.297 39.000 0.080 0.000 1.230 236 F HN 0.717 nan 8.300 nan 0.000 0.450 237 G N 3.419 111.758 108.800 -0.768 0.000 2.646 237 G HA2 0.634 4.595 3.960 0.000 0.000 0.291 237 G HA3 0.634 4.595 3.960 0.000 0.000 0.291 237 G C -2.234 172.355 174.900 -0.518 0.000 1.445 237 G CA -0.545 44.206 45.100 -0.582 0.000 0.814 237 G HN 1.042 nan 8.290 nan 0.000 0.495 238 F N -1.350 118.371 119.950 -0.381 0.000 2.693 238 F HA 0.856 5.383 4.527 0.000 0.000 0.309 238 F C -0.573 175.129 175.800 -0.162 0.000 1.129 238 F CA -1.322 56.521 58.000 -0.262 0.000 0.948 238 F CB 1.501 40.404 39.000 -0.163 0.000 1.315 238 F HN 0.458 nan 8.300 nan 0.000 0.447 239 S N 1.876 117.634 115.700 0.098 0.000 2.482 239 S HA 0.658 5.128 4.470 0.000 0.000 0.303 239 S C -1.337 173.351 174.600 0.148 0.000 1.091 239 S CA -0.616 57.626 58.200 0.070 0.000 1.057 239 S CB 1.722 64.978 63.200 0.092 0.000 1.031 239 S HN 0.800 nan 8.310 nan 0.000 0.485 240 L N 4.468 125.777 121.223 0.142 0.000 2.257 240 L HA 0.486 4.826 4.340 0.000 0.000 0.290 240 L C -0.821 176.090 176.870 0.068 0.000 1.044 240 L CA -0.313 54.595 54.840 0.114 0.000 0.810 240 L CB 0.160 42.301 42.059 0.137 0.000 1.193 240 L HN 0.492 nan 8.230 nan 0.000 0.425 241 I N 5.579 126.157 120.570 0.014 0.000 2.406 241 I HA 0.059 4.229 4.170 0.000 0.000 0.293 241 I C 1.476 177.613 176.117 0.033 0.000 1.101 241 I CA 0.285 61.602 61.300 0.028 0.000 1.334 241 I CB 0.139 38.129 38.000 -0.017 0.000 1.421 241 I HN 0.811 nan 8.210 nan 0.000 0.513 242 T N 2.380 116.961 114.554 0.046 0.000 3.081 242 T HA 0.075 4.425 4.350 0.000 0.000 0.255 242 T C 0.461 175.166 174.700 0.008 0.000 1.113 242 T CA 0.008 62.125 62.100 0.027 0.000 1.082 242 T CB -0.222 68.665 68.868 0.031 0.000 0.939 242 T HN 0.692 nan 8.240 nan 0.000 0.506 243 N N -0.825 117.883 118.700 0.013 0.000 2.935 243 N HA 0.280 5.020 4.740 0.000 0.000 0.248 243 N C -2.119 173.397 175.510 0.010 0.000 1.276 243 N CA -1.141 51.905 53.050 -0.007 0.000 0.906 243 N CB 1.084 39.539 38.487 -0.053 0.000 1.564 243 N HN -0.024 nan 8.380 nan 0.000 0.500 244 K N 1.096 121.497 120.400 0.003 0.000 2.262 244 K HA 0.383 4.703 4.320 0.000 0.000 0.282 244 K C -0.184 176.402 176.600 -0.023 0.000 1.066 244 K CA -0.960 55.333 56.287 0.010 0.000 0.901 244 K CB 1.237 33.744 32.500 0.013 0.000 1.089 244 K HN 0.520 nan 8.250 nan 0.000 0.476 245 V N 2.647 122.546 119.914 -0.025 0.000 2.655 245 V HA 0.202 4.322 4.120 0.000 0.000 0.300 245 V C 0.383 176.443 176.094 -0.057 0.000 1.044 245 V CA -0.758 61.513 62.300 -0.049 0.000 1.095 245 V CB -0.088 31.711 31.823 -0.040 0.000 0.952 245 V HN 0.681 nan 8.190 nan 0.000 0.485 246 I N 3.443 123.971 120.570 -0.069 0.000 2.496 246 I HA 0.322 4.492 4.170 0.000 0.000 0.285 246 I C 0.698 176.750 176.117 -0.110 0.000 1.080 246 I CA -0.170 61.081 61.300 -0.080 0.000 1.404 246 I CB 0.959 38.913 38.000 -0.078 0.000 1.403 246 I HN 0.555 nan 8.210 nan 0.000 0.539 247 M N 4.438 123.967 119.600 -0.118 0.000 2.356 247 M HA 0.248 4.728 4.480 0.000 0.000 0.262 247 M C -0.555 175.615 176.300 -0.217 0.000 1.097 247 M CA 0.004 55.215 55.300 -0.148 0.000 0.991 247 M CB -1.186 31.351 32.600 -0.105 0.000 1.450 247 M HN 0.869 nan 8.290 nan 0.000 0.495 248 D N -1.373 118.886 120.400 -0.236 0.000 2.559 248 D HA 0.469 5.109 4.640 0.000 0.000 0.250 248 D C -0.832 175.271 176.300 -0.328 0.000 1.135 248 D CA -0.596 53.235 54.000 -0.283 0.000 0.955 248 D CB 0.793 41.526 40.800 -0.112 0.000 1.442 248 D HN -0.144 nan 8.370 nan 0.000 0.471 255 A N 1.228 123.924 122.820 -0.207 0.000 2.305 255 A HA 0.683 5.003 4.320 0.000 0.000 0.322 255 A C -0.150 177.219 177.584 -0.358 0.000 1.187 255 A CA -0.262 51.527 52.037 -0.414 0.000 0.825 255 A CB -0.078 18.439 19.000 -0.805 0.000 1.164 255 A HN 0.757 nan 8.150 nan 0.000 0.498 256 N N -0.266 118.307 118.700 -0.212 0.000 3.038 256 N HA 0.379 5.119 4.740 0.000 0.000 0.307 256 N C 0.179 175.793 175.510 0.174 0.000 1.441 256 N CA -0.576 52.512 53.050 0.064 0.000 0.772 256 N CB 0.494 39.017 38.487 0.060 0.000 1.651 256 N HN 0.514 nan 8.380 nan 0.000 0.593 257 H N -1.133 118.030 119.070 0.155 0.000 2.448 257 H HA 0.228 4.784 4.556 0.000 0.000 0.292 257 H C 0.652 176.026 175.328 0.076 0.000 1.035 257 H CA 1.313 57.446 56.048 0.142 0.000 1.349 257 H CB 0.318 30.142 29.762 0.103 0.000 1.425 257 H HN 0.552 nan 8.280 nan 0.000 0.539 258 E N 0.490 120.687 120.200 -0.006 0.000 2.347 258 E HA -0.149 4.201 4.350 0.000 0.000 0.196 258 E C 1.866 178.422 176.600 -0.074 0.000 1.008 258 E CA 0.640 56.997 56.400 -0.073 0.000 0.852 258 E CB 0.056 29.753 29.700 -0.004 0.000 0.783 258 E HN 0.743 nan 8.360 nan 0.000 0.505 259 E N 0.652 120.820 120.200 -0.055 0.000 2.072 259 E HA -0.102 4.248 4.350 0.000 0.000 0.190 259 E C 1.835 178.402 176.600 -0.056 0.000 0.982 259 E CA 0.820 57.188 56.400 -0.053 0.000 0.803 259 E CB 0.321 29.982 29.700 -0.065 0.000 0.755 259 E HN 0.009 nan 8.360 nan 0.000 0.453 260 V N 1.087 120.961 119.914 -0.066 0.000 2.719 260 V HA -0.149 3.971 4.120 0.000 0.000 0.252 260 V C 2.224 178.270 176.094 -0.079 0.000 1.065 260 V CA 0.778 63.053 62.300 -0.042 0.000 1.086 260 V CB -0.132 31.701 31.823 0.016 0.000 0.700 260 V HN 0.279 nan 8.190 nan 0.000 0.467 261 L N 0.403 121.524 121.223 -0.169 0.000 2.072 261 L HA -0.060 4.280 4.340 0.000 0.000 0.205 261 L C 2.389 179.219 176.870 -0.067 0.000 1.079 261 L CA 1.989 56.736 54.840 -0.155 0.000 0.752 261 L CB -0.452 41.464 42.059 -0.238 0.000 0.906 261 L HN 0.348 nan 8.230 nan 0.000 0.436 262 E N -0.312 119.854 120.200 -0.056 0.000 2.072 262 E HA -0.104 4.246 4.350 0.000 0.000 0.190 262 E C 2.105 178.697 176.600 -0.013 0.000 0.982 262 E CA 1.284 57.668 56.400 -0.027 0.000 0.803 262 E CB -0.263 29.423 29.700 -0.024 0.000 0.755 262 E HN 0.443 nan 8.360 nan 0.000 0.453 263 A N 0.237 123.049 122.820 -0.013 0.000 2.019 263 A HA -0.021 4.299 4.320 0.000 0.000 0.219 263 A C 2.348 179.943 177.584 0.017 0.000 1.164 263 A CA 1.607 53.646 52.037 0.003 0.000 0.644 263 A CB -1.205 17.798 19.000 0.004 0.000 0.805 263 A HN 0.403 nan 8.150 nan 0.000 0.449 264 G N 0.046 108.854 108.800 0.014 0.000 2.433 264 G HA2 -0.236 3.724 3.960 0.000 0.000 0.216 264 G HA3 -0.236 3.724 3.960 0.000 0.000 0.216 264 G C 1.629 176.549 174.900 0.034 0.000 1.186 264 G CA 1.034 46.153 45.100 0.032 0.000 0.779 264 G HN 0.579 nan 8.290 nan 0.000 0.543 265 K N 0.166 120.578 120.400 0.021 0.000 2.283 265 K HA -0.053 4.267 4.320 0.000 0.000 0.202 265 K C 2.475 179.087 176.600 0.020 0.000 1.048 265 K CA 0.916 57.216 56.287 0.021 0.000 0.948 265 K CB -0.104 32.404 32.500 0.013 0.000 0.742 265 K HN 0.455 nan 8.250 nan 0.000 0.458 266 Q N 0.839 120.649 119.800 0.018 0.000 2.030 266 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 266 Q C 0.946 176.959 176.000 0.021 0.000 0.986 266 Q CA 1.772 57.584 55.803 0.015 0.000 0.843 266 Q CB -0.011 28.735 28.738 0.012 0.000 0.904 266 Q HN 0.293 nan 8.270 nan 0.000 0.420 267 A N -0.640 122.201 122.820 0.034 0.000 2.842 267 A HA 0.552 4.872 4.320 0.000 0.000 0.298 267 A C 1.142 178.760 177.584 0.057 0.000 1.293 267 A CA 0.482 52.545 52.037 0.043 0.000 0.959 267 A CB 0.034 19.066 19.000 0.054 0.000 1.119 267 A HN 0.480 nan 8.150 nan 0.000 0.564 268 A N 0.066 122.915 122.820 0.048 0.000 1.855 268 A HA -0.168 4.153 4.320 0.000 0.000 0.215 268 A C 1.957 179.572 177.584 0.051 0.000 1.191 268 A CA 1.559 53.629 52.037 0.056 0.000 0.613 268 A CB -0.468 18.557 19.000 0.042 0.000 0.829 268 A HN 0.593 nan 8.150 nan 0.000 0.442 269 Q N -0.548 119.270 119.800 0.030 0.000 2.234 269 Q HA -0.191 4.149 4.340 0.000 0.000 0.206 269 Q C 2.114 178.123 176.000 0.015 0.000 0.980 269 Q CA 1.637 57.451 55.803 0.018 0.000 0.869 269 Q CB -0.163 28.575 28.738 0.000 0.000 0.912 269 Q HN 0.705 nan 8.270 nan 0.000 0.436 270 K N 0.993 121.403 120.400 0.018 0.000 2.007 270 K HA -0.092 4.228 4.320 0.000 0.000 0.206 270 K C 2.016 178.659 176.600 0.072 0.000 1.047 270 K CA 0.714 57.003 56.287 0.002 0.000 0.937 270 K CB 0.000 32.502 32.500 0.002 0.000 0.718 270 K HN 0.149 nan 8.250 nan 0.000 0.438 271 L N 1.067 122.363 121.223 0.122 0.000 2.046 271 L HA -0.181 4.159 4.340 0.000 0.000 0.208 271 L C 2.374 179.368 176.870 0.207 0.000 1.077 271 L CA 1.436 56.399 54.840 0.206 0.000 0.747 271 L CB -0.407 41.799 42.059 0.245 0.000 0.896 271 L HN 0.306 nan 8.230 nan 0.000 0.432 272 E N -0.344 119.938 120.200 0.137 0.000 2.085 272 E HA -0.305 4.045 4.350 0.000 0.000 0.194 272 E C 2.172 178.828 176.600 0.092 0.000 0.994 272 E CA 1.314 57.777 56.400 0.105 0.000 0.801 272 E CB -0.083 29.657 29.700 0.068 0.000 0.743 272 E HN 0.476 nan 8.360 nan 0.000 0.453 273 Q N -0.015 119.834 119.800 0.083 0.000 2.046 273 Q HA -0.196 4.144 4.340 0.000 0.000 0.200 273 Q C 2.079 178.153 176.000 0.125 0.000 0.975 273 Q CA 1.173 57.015 55.803 0.064 0.000 0.836 273 Q CB -0.137 28.611 28.738 0.017 0.000 0.896 273 Q HN 0.204 nan 8.270 nan 0.000 0.428 274 F N 0.669 120.605 119.950 -0.024 0.000 2.069 274 F HA -0.222 4.305 4.527 0.000 0.000 0.298 274 F C 2.035 177.850 175.800 0.025 0.000 1.113 274 F CA 1.416 59.414 58.000 -0.004 0.000 1.214 274 F CB -0.721 38.285 39.000 0.010 0.000 0.978 274 F HN -0.084 nan 8.300 nan 0.000 0.474 275 V N -0.770 119.148 119.914 0.006 0.000 2.343 275 V HA -0.282 3.838 4.120 0.000 0.000 0.247 275 V C 2.686 178.745 176.094 -0.057 0.000 1.051 275 V CA 1.940 64.207 62.300 -0.055 0.000 1.036 275 V CB -1.184 30.714 31.823 0.124 0.000 0.654 275 V HN 0.496 nan 8.190 nan 0.000 0.451 276 S N -0.415 115.282 115.700 -0.006 0.000 2.368 276 S HA -0.132 4.338 4.470 0.000 0.000 0.225 276 S C 1.925 176.503 174.600 -0.037 0.000 1.030 276 S CA 1.575 59.767 58.200 -0.012 0.000 0.999 276 S CB -0.288 62.917 63.200 0.008 0.000 0.844 276 S HN 0.525 nan 8.310 nan 0.000 0.459 277 L N 0.913 122.114 121.223 -0.038 0.000 2.093 277 L HA -0.005 4.335 4.340 0.000 0.000 0.208 277 L C 2.297 179.110 176.870 -0.096 0.000 1.085 277 L CA 0.860 55.675 54.840 -0.042 0.000 0.755 277 L CB -0.477 41.585 42.059 0.004 0.000 0.904 277 L HN 0.341 nan 8.230 nan 0.000 0.435 278 L N -1.025 120.086 121.223 -0.187 0.000 2.265 278 L HA -0.216 4.124 4.340 0.000 0.000 0.215 278 L C 2.639 179.398 176.870 -0.185 0.000 1.117 278 L CA 0.633 55.316 54.840 -0.262 0.000 0.782 278 L CB -0.436 41.352 42.059 -0.451 0.000 0.914 278 L HN 0.346 nan 8.230 nan 0.000 0.441 279 M N -0.362 119.164 119.600 -0.124 0.000 2.213 279 M HA -0.154 4.326 4.480 0.000 0.000 0.263 279 M C 2.622 178.878 176.300 -0.073 0.000 1.062 279 M CA 1.729 56.977 55.300 -0.087 0.000 1.105 279 M CB -1.263 31.303 32.600 -0.056 0.000 1.385 279 M HN 0.306 nan 8.290 nan 0.000 0.417 280 A N -0.647 122.133 122.820 -0.067 0.000 1.917 280 A HA -0.094 4.226 4.320 0.000 0.000 0.219 280 A C 1.631 179.182 177.584 -0.053 0.000 1.182 280 A CA 1.770 53.777 52.037 -0.050 0.000 0.633 280 A CB -0.453 18.523 19.000 -0.040 0.000 0.819 280 A HN 0.433 nan 8.150 nan 0.000 0.448 281 S N -1.389 114.266 115.700 -0.075 0.000 2.667 281 S HA 0.635 5.105 4.470 0.000 0.000 0.304 281 S C 0.382 174.918 174.600 -0.107 0.000 1.135 281 S CA -0.656 57.500 58.200 -0.073 0.000 1.125 281 S CB 0.196 63.359 63.200 -0.062 0.000 0.996 281 S HN 0.291 nan 8.310 nan 0.000 0.474 282 I N 4.699 125.216 120.570 -0.087 0.000 3.443 282 I HA 0.235 4.405 4.170 0.000 0.000 0.277 282 I C -1.223 174.854 176.117 -0.068 0.000 1.169 282 I CA -0.656 60.585 61.300 -0.099 0.000 1.419 282 I CB -0.240 37.713 38.000 -0.079 0.000 1.331 282 I HN 0.444 nan 8.210 nan 0.000 0.458 283 P HA 0.216 nan 4.420 nan 0.000 0.323 283 P C -0.122 177.161 177.300 -0.028 0.000 1.363 283 P CA 0.165 63.243 63.100 -0.036 0.000 0.851 283 P CB 1.242 32.927 31.700 -0.025 0.000 2.110 284 V N 0.000 119.903 119.914 -0.018 0.000 2.409 284 V HA 0.000 4.120 4.120 0.000 0.000 0.244 284 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 284 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 284 V HN 0.000 nan 8.190 nan 0.000 0.556