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 2nxf_1_A DATA FIRST_RESID 3 DATA SEQUENCE DPVFTFGLIA DVQYADIEDG ENYLRTRRRY YRGSADLLRD AVLQWRRERV DATA SEQUENCE QCVVQLGDII DGHNRRRDAS DRALDTVXAE LDACSVDVHH VWGNHEFYNF DATA SEQUENCE SRPSLLSSRL NSAQXXXXXX GSDLIGDDIY AYEFSPAPNF RFVLLDAYDL DATA SEQUENCE SVIGREEESE KHTHSWRILT QHNHNLQDLN LPPVSVGLEQ RFVKFNGGFS DATA SEQUENCE EQQLQWLDAV LTLSDHKQER VLIFSHLPVH PCAADPICLA WNHEAVLSVL DATA SEQUENCE RSHQSVLCFI AGHDHDGGRC TDSSGAQHIT LEGVIETPPH SHAFATAYLY DATA SEQUENCE EDRXVXKGRG RVEDLTITYS 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 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.447 176.300 0.246 0.000 2.045 3 D CA 0.000 54.158 54.000 0.263 0.000 0.868 3 D CB 0.000 40.891 40.800 0.151 0.000 0.688 4 P HA 0.160 nan 4.420 nan 0.000 0.275 4 P C 0.932 178.193 177.300 -0.065 0.000 1.227 4 P CA -0.491 62.398 63.100 -0.351 0.000 0.781 4 P CB 1.422 32.846 31.700 -0.460 0.000 0.906 5 V N 1.393 121.299 119.914 -0.014 0.000 2.453 5 V HA -0.027 4.092 4.120 -0.001 0.000 0.247 5 V C 0.794 176.971 176.094 0.140 0.000 1.048 5 V CA 1.543 63.906 62.300 0.106 0.000 1.049 5 V CB -0.841 31.116 31.823 0.224 0.000 0.672 5 V HN 0.555 nan 8.190 nan 0.000 0.457 6 F N -1.177 118.674 119.950 -0.166 0.000 2.665 6 F HA 0.569 5.095 4.527 -0.001 0.000 0.308 6 F C -0.783 174.955 175.800 -0.103 0.000 1.112 6 F CA -0.469 57.451 58.000 -0.133 0.000 0.972 6 F CB 1.981 40.859 39.000 -0.204 0.000 1.295 6 F HN -0.276 nan 8.300 nan 0.000 0.440 7 T N 5.734 119.887 114.554 -0.668 0.000 2.928 7 T HA 0.688 5.037 4.350 -0.001 0.000 0.296 7 T C -1.522 172.831 174.700 -0.579 0.000 1.000 7 T CA -0.410 61.338 62.100 -0.587 0.000 0.989 7 T CB 1.039 69.586 68.868 -0.535 0.000 1.005 7 T HN 0.496 nan 8.240 nan 0.000 0.442 8 F N -0.302 119.321 119.950 -0.545 0.000 2.601 8 F HA 0.850 5.377 4.527 -0.002 0.000 0.309 8 F C 0.149 175.701 175.800 -0.414 0.000 1.089 8 F CA -1.391 56.364 58.000 -0.409 0.000 0.940 8 F CB 0.919 39.878 39.000 -0.069 0.000 1.273 8 F HN 0.676 nan 8.300 nan 0.000 0.450 9 G N 2.226 110.664 108.800 -0.603 0.000 2.476 9 G HA2 0.598 4.558 3.960 -0.001 0.000 0.269 9 G HA3 0.598 4.558 3.960 -0.001 0.000 0.269 9 G C -1.490 173.168 174.900 -0.404 0.000 1.195 9 G CA -0.810 43.684 45.100 -1.010 0.000 0.843 9 G HN 0.785 nan 8.290 nan 0.000 0.545 10 L N 0.849 122.088 121.223 0.027 0.000 2.431 10 L HA 0.678 5.018 4.340 -0.001 0.000 0.266 10 L C -0.578 176.571 176.870 0.465 0.000 0.978 10 L CA -0.668 54.303 54.840 0.218 0.000 0.822 10 L CB 2.353 44.528 42.059 0.193 0.000 1.310 10 L HN 0.485 nan 8.230 nan 0.000 0.409 11 I N 1.601 122.408 120.570 0.394 0.000 2.908 11 I HA 0.789 4.958 4.170 -0.001 0.000 0.300 11 I C -1.541 174.769 176.117 0.323 0.000 1.385 11 I CA -0.309 61.246 61.300 0.424 0.000 1.004 11 I CB 2.304 40.625 38.000 0.535 0.000 1.309 11 I HN 0.696 nan 8.210 nan 0.000 0.449 12 A N 3.565 126.559 122.820 0.289 0.000 2.449 12 A HA 0.671 4.990 4.320 -0.001 0.000 0.302 12 A C -0.746 176.985 177.584 0.245 0.000 1.048 12 A CA -0.204 52.003 52.037 0.283 0.000 0.708 12 A CB 1.059 20.224 19.000 0.274 0.000 1.274 12 A HN 0.889 nan 8.150 nan 0.000 0.410 13 D N 1.070 121.635 120.400 0.276 0.000 2.705 13 D HA -0.160 4.479 4.640 -0.001 0.000 0.240 13 D C 0.884 177.235 176.300 0.085 0.000 1.137 13 D CA 0.920 55.044 54.000 0.206 0.000 0.677 13 D CB -1.502 39.413 40.800 0.191 0.000 1.049 13 D HN 0.337 nan 8.370 nan 0.000 0.427 14 V N -0.295 119.703 119.914 0.140 0.000 2.255 14 V HA -0.302 3.817 4.120 -0.001 0.000 0.247 14 V C 1.726 177.886 176.094 0.109 0.000 1.051 14 V CA 2.247 64.623 62.300 0.125 0.000 1.018 14 V CB -0.404 31.515 31.823 0.161 0.000 0.641 14 V HN 0.708 nan 8.190 nan 0.000 0.445 15 Q N -1.621 118.251 119.800 0.119 0.000 2.453 15 Q HA -0.274 4.065 4.340 -0.001 0.000 0.294 15 Q C -0.131 175.989 176.000 0.200 0.000 1.295 15 Q CA 0.331 56.191 55.803 0.096 0.000 0.853 15 Q CB -1.454 27.266 28.738 -0.031 0.000 1.193 15 Q HN 0.755 nan 8.270 nan 0.000 0.461 16 Y N -0.194 120.175 120.300 0.115 0.000 2.597 16 Y HA 0.289 4.838 4.550 -0.003 0.000 0.336 16 Y C 0.121 176.106 175.900 0.143 0.000 1.216 16 Y CA 0.675 58.853 58.100 0.130 0.000 1.463 16 Y CB 0.532 39.043 38.460 0.085 0.000 1.303 16 Y HN 0.239 nan 8.280 nan 0.000 0.576 17 A N 4.656 126.954 122.820 -0.869 0.000 2.589 17 A HA 0.318 4.637 4.320 -0.001 0.000 0.296 17 A C -1.456 175.593 177.584 -0.890 0.000 1.062 17 A CA -0.694 50.840 52.037 -0.838 0.000 0.686 17 A CB 1.019 19.755 19.000 -0.440 0.000 1.282 17 A HN 0.638 nan 8.150 nan 0.000 0.404 18 D N 1.941 121.988 120.400 -0.587 0.000 2.713 18 D HA 0.407 5.047 4.640 -0.001 0.000 0.229 18 D C 0.021 176.216 176.300 -0.176 0.000 1.136 18 D CA 0.307 54.157 54.000 -0.250 0.000 1.010 18 D CB -0.702 40.070 40.800 -0.047 0.000 1.084 18 D HN 0.587 nan 8.370 nan 0.000 0.495 19 I N -2.868 117.585 120.570 -0.194 0.000 3.095 19 I HA 0.537 4.707 4.170 -0.001 0.000 0.310 19 I C -0.217 175.853 176.117 -0.077 0.000 1.196 19 I CA -1.180 60.011 61.300 -0.182 0.000 0.985 19 I CB 1.862 39.649 38.000 -0.355 0.000 1.250 19 I HN -0.232 nan 8.210 nan 0.000 0.446 20 E N 1.677 121.839 120.200 -0.064 0.000 2.408 20 E HA 0.064 4.413 4.350 -0.001 0.000 0.259 20 E C -0.897 175.749 176.600 0.076 0.000 1.110 20 E CA -0.334 56.066 56.400 -0.000 0.000 0.929 20 E CB 0.475 30.162 29.700 -0.020 0.000 0.971 20 E HN 0.440 nan 8.360 nan 0.000 0.438 21 D N 0.618 121.056 120.400 0.063 0.000 2.506 21 D HA 0.103 4.742 4.640 -0.001 0.000 0.234 21 D C 0.175 176.482 176.300 0.011 0.000 1.143 21 D CA 0.602 54.604 54.000 0.003 0.000 0.871 21 D CB 0.893 41.614 40.800 -0.131 0.000 1.190 21 D HN 0.487 nan 8.370 nan 0.000 0.459 22 G N 0.866 109.675 108.800 0.015 0.000 3.262 22 G HA2 0.610 4.569 3.960 -0.001 0.000 0.229 22 G HA3 0.610 4.569 3.960 -0.001 0.000 0.229 22 G C -0.715 174.135 174.900 -0.084 0.000 1.280 22 G CA -0.522 44.606 45.100 0.047 0.000 0.951 22 G HN 0.405 nan 8.290 nan 0.000 0.589 23 E N -0.572 119.623 120.200 -0.007 0.000 2.433 23 E HA 0.291 4.641 4.350 -0.001 0.000 0.273 23 E C -0.754 175.874 176.600 0.046 0.000 0.950 23 E CA -0.944 55.438 56.400 -0.031 0.000 0.796 23 E CB 1.811 31.494 29.700 -0.028 0.000 1.330 23 E HN 0.588 nan 8.360 nan 0.000 0.455 24 N N 0.174 118.900 118.700 0.044 0.000 2.381 24 N HA -0.068 4.671 4.740 -0.001 0.000 0.254 24 N C 0.585 176.166 175.510 0.118 0.000 1.264 24 N CA -0.170 52.939 53.050 0.099 0.000 0.942 24 N CB 0.249 38.787 38.487 0.084 0.000 1.190 24 N HN 0.618 nan 8.380 nan 0.000 0.495 25 Y N 0.215 120.532 120.300 0.029 0.000 2.069 25 Y HA -0.131 4.418 4.550 -0.002 0.000 0.278 25 Y C 1.748 177.666 175.900 0.030 0.000 1.175 25 Y CA 1.818 59.937 58.100 0.032 0.000 1.134 25 Y CB -0.278 38.200 38.460 0.030 0.000 0.965 25 Y HN 0.506 nan 8.280 nan 0.000 0.498 26 L N 0.293 121.522 121.223 0.011 0.000 2.552 26 L HA -0.035 4.304 4.340 -0.001 0.000 0.227 26 L C 0.658 177.483 176.870 -0.076 0.000 1.146 26 L CA 0.760 55.553 54.840 -0.078 0.000 0.858 26 L CB -0.347 41.742 42.059 0.049 0.000 0.969 26 L HN 0.204 nan 8.230 nan 0.000 0.451 27 R N -0.343 120.127 120.500 -0.050 0.000 3.422 27 R HA -0.171 4.169 4.340 -0.001 0.000 0.267 27 R C 0.844 177.133 176.300 -0.018 0.000 1.074 27 R CA 0.725 56.801 56.100 -0.039 0.000 0.718 27 R CB -2.466 27.796 30.300 -0.063 0.000 1.157 27 R HN 0.508 nan 8.270 nan 0.000 0.440 28 T N -3.643 110.912 114.554 0.001 0.000 2.975 28 T HA 0.220 4.569 4.350 -0.001 0.000 0.257 28 T C 0.525 175.238 174.700 0.023 0.000 1.003 28 T CA -0.383 61.726 62.100 0.014 0.000 0.932 28 T CB 0.583 69.466 68.868 0.025 0.000 1.087 28 T HN 0.070 nan 8.240 nan 0.000 0.512 29 R N 1.227 121.737 120.500 0.016 0.000 2.621 29 R HA 0.561 4.901 4.340 -0.001 0.000 0.284 29 R C -1.092 175.181 176.300 -0.045 0.000 0.998 29 R CA -0.625 55.485 56.100 0.017 0.000 0.895 29 R CB 2.422 32.753 30.300 0.050 0.000 1.195 29 R HN 0.234 nan 8.270 nan 0.000 0.450 30 R N 1.387 121.825 120.500 -0.103 0.000 2.457 30 R HA 0.355 4.694 4.340 -0.001 0.000 0.284 30 R C -0.503 175.502 176.300 -0.491 0.000 1.024 30 R CA -0.369 55.529 56.100 -0.336 0.000 1.025 30 R CB 0.962 30.969 30.300 -0.489 0.000 1.063 30 R HN 0.447 nan 8.270 nan 0.000 0.493 31 R N 3.511 123.646 120.500 -0.608 0.000 2.310 31 R HA 0.190 4.529 4.340 -0.001 0.000 0.324 31 R C -1.224 174.528 176.300 -0.914 0.000 0.955 31 R CA -0.511 55.157 56.100 -0.720 0.000 0.830 31 R CB 1.304 31.150 30.300 -0.757 0.000 1.154 31 R HN 0.588 nan 8.270 nan 0.000 0.458 32 Y N 3.245 123.277 120.300 -0.447 0.000 2.888 32 Y HA 0.127 4.676 4.550 -0.002 0.000 0.341 32 Y C 0.492 176.264 175.900 -0.213 0.000 1.241 32 Y CA -0.448 57.498 58.100 -0.256 0.000 1.440 32 Y CB 0.022 38.385 38.460 -0.162 0.000 1.517 32 Y HN 0.629 nan 8.280 nan 0.000 0.518 33 Y N -0.021 120.285 120.300 0.009 0.000 2.145 33 Y HA -0.225 4.324 4.550 -0.001 0.000 0.286 33 Y C 2.201 178.097 175.900 -0.007 0.000 1.145 33 Y CA 1.421 59.492 58.100 -0.048 0.000 1.148 33 Y CB -0.135 38.233 38.460 -0.153 0.000 0.981 33 Y HN 0.322 nan 8.280 nan 0.000 0.507 34 R N -0.696 119.910 120.500 0.177 0.000 2.090 34 R HA -0.049 4.290 4.340 -0.001 0.000 0.228 34 R C 2.589 179.027 176.300 0.231 0.000 1.110 34 R CA 0.981 57.213 56.100 0.219 0.000 0.973 34 R CB -0.869 29.523 30.300 0.153 0.000 0.869 34 R HN 0.421 nan 8.270 nan 0.000 0.440 35 G N 0.178 109.069 108.800 0.151 0.000 2.470 35 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.220 35 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.220 35 G C 1.352 176.281 174.900 0.048 0.000 1.121 35 G CA 0.613 45.755 45.100 0.069 0.000 0.766 35 G HN 0.197 nan 8.290 nan 0.000 0.553 36 S N 0.923 116.694 115.700 0.119 0.000 2.383 36 S HA -0.095 4.375 4.470 -0.001 0.000 0.229 36 S C 2.739 177.385 174.600 0.077 0.000 1.030 36 S CA 1.223 59.486 58.200 0.105 0.000 1.002 36 S CB -0.294 63.010 63.200 0.173 0.000 0.829 36 S HN 0.600 nan 8.310 nan 0.000 0.467 37 A N 1.646 124.531 122.820 0.107 0.000 1.969 37 A HA -0.107 4.212 4.320 -0.001 0.000 0.218 37 A C 1.751 179.292 177.584 -0.072 0.000 1.169 37 A CA 1.385 53.387 52.037 -0.059 0.000 0.635 37 A CB -0.416 18.441 19.000 -0.237 0.000 0.810 37 A HN 0.352 nan 8.150 nan 0.000 0.445 38 D N 0.260 120.630 120.400 -0.049 0.000 2.117 38 D HA -0.087 4.553 4.640 -0.001 0.000 0.198 38 D C 1.977 178.193 176.300 -0.140 0.000 0.982 38 D CA 0.930 54.878 54.000 -0.087 0.000 0.828 38 D CB -0.315 40.439 40.800 -0.077 0.000 0.967 38 D HN 0.444 nan 8.370 nan 0.000 0.464 39 L N 0.284 121.413 121.223 -0.157 0.000 2.046 39 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 39 L C 2.444 179.238 176.870 -0.128 0.000 1.077 39 L CA 0.467 55.177 54.840 -0.217 0.000 0.747 39 L CB -0.369 41.578 42.059 -0.185 0.000 0.896 39 L HN 0.075 nan 8.230 nan 0.000 0.432 40 L N 0.351 121.512 121.223 -0.104 0.000 2.017 40 L HA -0.224 4.115 4.340 -0.001 0.000 0.208 40 L C 2.747 179.495 176.870 -0.203 0.000 1.073 40 L CA 1.742 56.504 54.840 -0.131 0.000 0.745 40 L CB -0.669 41.364 42.059 -0.042 0.000 0.894 40 L HN 0.136 nan 8.230 nan 0.000 0.432 41 R N -0.575 119.832 120.500 -0.155 0.000 2.083 41 R HA -0.244 4.095 4.340 -0.001 0.000 0.237 41 R C 2.131 178.311 176.300 -0.201 0.000 1.137 41 R CA 2.142 58.154 56.100 -0.147 0.000 0.951 41 R CB -0.530 29.706 30.300 -0.108 0.000 0.851 41 R HN 0.594 nan 8.270 nan 0.000 0.434 42 D N -0.416 119.859 120.400 -0.207 0.000 2.117 42 D HA -0.108 4.531 4.640 -0.001 0.000 0.197 42 D C 1.785 177.809 176.300 -0.460 0.000 0.987 42 D CA 1.488 55.367 54.000 -0.201 0.000 0.829 42 D CB -0.016 40.748 40.800 -0.059 0.000 0.961 42 D HN 0.390 nan 8.370 nan 0.000 0.460 43 A N -0.099 122.219 122.820 -0.838 0.000 1.883 43 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 43 A C 2.488 179.159 177.584 -1.522 0.000 1.186 43 A CA 1.687 52.543 52.037 -1.968 0.000 0.624 43 A CB -0.984 16.661 19.000 -2.259 0.000 0.822 43 A HN 0.227 nan 8.150 nan 0.000 0.444 44 V N -0.262 119.186 119.914 -0.776 0.000 2.287 44 V HA -0.246 3.873 4.120 -0.001 0.000 0.248 44 V C 2.493 178.509 176.094 -0.131 0.000 1.053 44 V CA 1.989 64.163 62.300 -0.211 0.000 1.027 44 V CB -0.828 30.974 31.823 -0.035 0.000 0.646 44 V HN 0.596 nan 8.190 nan 0.000 0.447 45 L N 0.122 121.236 121.223 -0.183 0.000 2.013 45 L HA -0.249 4.090 4.340 -0.001 0.000 0.212 45 L C 2.490 179.315 176.870 -0.075 0.000 1.073 45 L CA 2.024 56.805 54.840 -0.098 0.000 0.753 45 L CB -0.848 41.154 42.059 -0.095 0.000 0.890 45 L HN 0.390 nan 8.230 nan 0.000 0.432 46 Q N -1.801 117.897 119.800 -0.171 0.000 2.079 46 Q HA -0.222 4.118 4.340 -0.001 0.000 0.200 46 Q C 2.092 178.139 176.000 0.080 0.000 0.974 46 Q CA 1.794 57.562 55.803 -0.058 0.000 0.840 46 Q CB -0.402 28.321 28.738 -0.025 0.000 0.898 46 Q HN 0.581 nan 8.270 nan 0.000 0.430 47 W N 1.235 122.544 121.300 0.014 0.000 2.374 47 W HA -0.055 4.603 4.660 -0.002 0.000 0.288 47 W C 2.087 178.602 176.519 -0.007 0.000 1.218 47 W CA 0.615 57.966 57.345 0.009 0.000 1.245 47 W CB -0.540 28.910 29.460 -0.016 0.000 1.126 47 W HN 0.203 nan 8.180 nan 0.000 0.545 48 R N 0.036 120.659 120.500 0.205 0.000 2.073 48 R HA -0.115 4.224 4.340 -0.001 0.000 0.234 48 R C 2.299 178.652 176.300 0.088 0.000 1.134 48 R CA 1.367 57.536 56.100 0.114 0.000 0.952 48 R CB -0.507 29.835 30.300 0.070 0.000 0.850 48 R HN 0.095 nan 8.270 nan 0.000 0.433 49 R N 0.693 121.243 120.500 0.084 0.000 2.096 49 R HA -0.141 4.198 4.340 -0.001 0.000 0.235 49 R C 1.852 178.204 176.300 0.088 0.000 1.127 49 R CA 1.364 57.507 56.100 0.072 0.000 0.968 49 R CB -0.098 30.240 30.300 0.064 0.000 0.861 49 R HN 0.364 nan 8.270 nan 0.000 0.440 50 E N 0.351 120.626 120.200 0.124 0.000 2.418 50 E HA -0.040 4.309 4.350 -0.001 0.000 0.197 50 E C -0.214 176.435 176.600 0.081 0.000 1.026 50 E CA -0.007 56.474 56.400 0.135 0.000 0.862 50 E CB 0.111 29.927 29.700 0.194 0.000 0.799 50 E HN 0.169 nan 8.360 nan 0.000 0.518 51 R N 0.135 120.672 120.500 0.062 0.000 3.333 51 R HA -0.151 4.188 4.340 -0.001 0.000 0.256 51 R C 0.036 176.313 176.300 -0.039 0.000 1.010 51 R CA 0.403 56.514 56.100 0.019 0.000 0.680 51 R CB -2.539 27.771 30.300 0.018 0.000 1.102 51 R HN 0.137 nan 8.270 nan 0.000 0.440 52 V N -1.672 118.211 119.914 -0.051 0.000 2.872 52 V HA -0.046 4.073 4.120 -0.001 0.000 0.307 52 V C 1.416 177.386 176.094 -0.205 0.000 1.072 52 V CA 0.003 62.192 62.300 -0.185 0.000 1.148 52 V CB 1.329 33.005 31.823 -0.247 0.000 0.954 52 V HN 0.252 nan 8.190 nan 0.000 0.490 53 Q N 2.411 121.998 119.800 -0.355 0.000 2.187 53 Q HA 0.207 4.546 4.340 -0.001 0.000 0.199 53 Q C 0.699 176.618 176.000 -0.134 0.000 0.957 53 Q CA 1.556 57.182 55.803 -0.295 0.000 0.857 53 Q CB 0.147 28.540 28.738 -0.574 0.000 0.929 53 Q HN 1.139 nan 8.270 nan 0.000 0.453 54 C N -4.770 114.447 119.300 -0.139 0.000 3.314 54 C HA 0.847 5.306 4.460 -0.001 0.000 0.344 54 C C -0.997 173.942 174.990 -0.086 0.000 1.461 54 C CA -1.247 57.772 59.018 0.000 0.000 1.249 54 C CB 0.793 28.683 27.740 0.250 0.000 1.632 54 C HN -0.069 nan 8.230 nan 0.000 0.452 55 V N 0.948 120.801 119.914 -0.101 0.000 2.735 55 V HA 0.742 4.861 4.120 -0.001 0.000 0.310 55 V C -0.598 175.452 176.094 -0.073 0.000 1.061 55 V CA -0.400 61.739 62.300 -0.268 0.000 0.913 55 V CB 1.824 33.360 31.823 -0.480 0.000 1.005 55 V HN 0.890 nan 8.190 nan 0.000 0.428 56 V N 4.300 124.180 119.914 -0.056 0.000 2.409 56 V HA 0.571 4.690 4.120 -0.001 0.000 0.291 56 V C -0.460 175.630 176.094 -0.006 0.000 1.020 56 V CA -0.645 61.595 62.300 -0.100 0.000 0.848 56 V CB 1.632 33.188 31.823 -0.445 0.000 0.990 56 V HN 1.057 nan 8.190 nan 0.000 0.430 57 Q N 4.800 124.630 119.800 0.049 0.000 2.312 57 Q HA 0.550 4.890 4.340 -0.001 0.000 0.263 57 Q C -0.535 175.611 176.000 0.244 0.000 0.995 57 Q CA -0.654 55.260 55.803 0.185 0.000 0.853 57 Q CB 1.818 30.699 28.738 0.238 0.000 1.300 57 Q HN 0.397 nan 8.270 nan 0.000 0.448 58 L N 1.948 123.350 121.223 0.298 0.000 2.629 58 L HA 0.436 4.776 4.340 -0.001 0.000 0.230 58 L C 0.607 177.781 176.870 0.506 0.000 1.151 58 L CA 1.306 56.364 54.840 0.364 0.000 0.924 58 L CB -1.384 40.881 42.059 0.343 0.000 1.137 58 L HN 1.042 nan 8.230 nan 0.000 0.457 59 G N -0.218 108.832 108.800 0.417 0.000 2.525 59 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.685 59 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.685 59 G C -0.337 174.729 174.900 0.276 0.000 1.290 59 G CA -0.624 44.670 45.100 0.323 0.000 0.915 59 G HN 0.136 nan 8.290 nan 0.000 0.548 60 D N -1.537 118.913 120.400 0.083 0.000 2.689 60 D HA -0.174 4.466 4.640 -0.001 0.000 0.237 60 D C 1.333 177.724 176.300 0.152 0.000 1.148 60 D CA 1.161 55.244 54.000 0.139 0.000 0.656 60 D CB -0.894 40.074 40.800 0.280 0.000 1.050 60 D HN 0.832 nan 8.370 nan 0.000 0.426 61 I N -0.390 120.269 120.570 0.149 0.000 2.546 61 I HA -0.072 4.097 4.170 -0.001 0.000 0.255 61 I C 1.152 177.370 176.117 0.169 0.000 1.163 61 I CA 0.740 62.141 61.300 0.168 0.000 1.457 61 I CB 0.224 38.327 38.000 0.172 0.000 1.092 61 I HN 0.236 nan 8.210 nan 0.000 0.434 62 I N -2.901 117.757 120.570 0.147 0.000 2.785 62 I HA 0.450 4.619 4.170 -0.001 0.000 0.302 62 I C -0.789 175.403 176.117 0.125 0.000 1.069 62 I CA -0.981 60.416 61.300 0.162 0.000 1.045 62 I CB 1.681 39.782 38.000 0.168 0.000 1.236 62 I HN -0.223 nan 8.210 nan 0.000 0.429 63 D N 3.013 123.484 120.400 0.118 0.000 2.341 63 D HA 0.361 5.001 4.640 -0.001 0.000 0.245 63 D C 1.405 177.857 176.300 0.254 0.000 1.106 63 D CA 0.430 54.533 54.000 0.172 0.000 0.905 63 D CB 1.862 42.778 40.800 0.194 0.000 1.202 63 D HN 0.804 nan 8.370 nan 0.000 0.426 64 G N 0.940 110.088 108.800 0.579 0.000 2.479 64 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.220 64 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.220 64 G C 1.083 175.961 174.900 -0.037 0.000 1.115 64 G CA 0.814 46.043 45.100 0.215 0.000 0.757 64 G HN 0.670 nan 8.290 nan 0.000 0.560 65 H N 0.233 119.298 119.070 -0.007 0.000 2.457 65 H HA -0.039 4.516 4.556 -0.002 0.000 0.297 65 H C 2.532 177.770 175.328 -0.151 0.000 1.092 65 H CA 1.164 57.129 56.048 -0.138 0.000 1.309 65 H CB 0.206 29.790 29.762 -0.297 0.000 1.382 65 H HN 0.260 nan 8.280 nan 0.000 0.535 66 N N 0.528 119.212 118.700 -0.027 0.000 2.149 66 N HA -0.170 4.570 4.740 -0.001 0.000 0.188 66 N C 2.039 177.498 175.510 -0.085 0.000 1.019 66 N CA 1.028 54.036 53.050 -0.069 0.000 0.857 66 N CB -0.159 38.287 38.487 -0.068 0.000 0.997 66 N HN 0.332 nan 8.380 nan 0.000 0.426 67 R N 1.659 122.091 120.500 -0.113 0.000 2.091 67 R HA 0.003 4.343 4.340 -0.001 0.000 0.238 67 R C 2.059 178.310 176.300 -0.082 0.000 1.136 67 R CA 1.335 57.360 56.100 -0.124 0.000 0.959 67 R CB -0.112 30.102 30.300 -0.144 0.000 0.856 67 R HN 0.152 nan 8.270 nan 0.000 0.437 68 R N -0.030 120.427 120.500 -0.071 0.000 2.189 68 R HA -0.071 4.268 4.340 -0.001 0.000 0.223 68 R C 1.704 177.983 176.300 -0.035 0.000 1.092 68 R CA 1.624 57.696 56.100 -0.047 0.000 0.989 68 R CB -0.143 30.141 30.300 -0.027 0.000 0.876 68 R HN 0.391 nan 8.270 nan 0.000 0.457 69 R N 0.003 120.478 120.500 -0.041 0.000 2.427 69 R HA 0.097 4.436 4.340 -0.001 0.000 0.262 69 R C -0.413 175.864 176.300 -0.037 0.000 0.943 69 R CA 0.132 56.206 56.100 -0.042 0.000 1.081 69 R CB 0.055 30.321 30.300 -0.057 0.000 1.166 69 R HN -0.135 nan 8.270 nan 0.000 0.534 70 D N 0.378 120.754 120.400 -0.040 0.000 2.723 70 D HA -0.201 4.438 4.640 -0.001 0.000 0.236 70 D C -0.174 176.113 176.300 -0.021 0.000 1.138 70 D CA 1.020 55.001 54.000 -0.032 0.000 0.676 70 D CB -0.945 39.842 40.800 -0.022 0.000 1.069 70 D HN 0.590 nan 8.370 nan 0.000 0.430 71 A N -0.617 122.187 122.820 -0.027 0.000 2.610 71 A HA 0.434 4.753 4.320 -0.001 0.000 0.291 71 A C 1.951 179.542 177.584 0.012 0.000 1.116 71 A CA 0.556 52.591 52.037 -0.004 0.000 0.963 71 A CB 0.400 19.394 19.000 -0.010 0.000 1.220 71 A HN 0.181 nan 8.150 nan 0.000 0.530 72 S N 0.906 116.594 115.700 -0.019 0.000 2.359 72 S HA -0.176 4.294 4.470 -0.001 0.000 0.224 72 S C 1.471 176.177 174.600 0.176 0.000 1.035 72 S CA 1.907 60.088 58.200 -0.031 0.000 1.018 72 S CB -0.217 62.821 63.200 -0.270 0.000 0.876 72 S HN 0.648 nan 8.310 nan 0.000 0.448 73 D N 1.187 121.695 120.400 0.181 0.000 2.117 73 D HA -0.106 4.534 4.640 -0.001 0.000 0.198 73 D C 2.207 178.573 176.300 0.110 0.000 0.982 73 D CA 1.117 55.218 54.000 0.169 0.000 0.828 73 D CB -0.323 40.538 40.800 0.101 0.000 0.967 73 D HN 0.577 nan 8.370 nan 0.000 0.464 74 R N 1.014 121.569 120.500 0.090 0.000 2.092 74 R HA 0.109 4.449 4.340 -0.001 0.000 0.231 74 R C 2.148 178.526 176.300 0.129 0.000 1.119 74 R CA 1.420 57.571 56.100 0.084 0.000 0.970 74 R CB -0.459 29.882 30.300 0.068 0.000 0.864 74 R HN 0.048 nan 8.270 nan 0.000 0.440 75 A N 1.842 124.763 122.820 0.169 0.000 1.877 75 A HA -0.113 4.206 4.320 -0.001 0.000 0.216 75 A C 2.176 179.898 177.584 0.229 0.000 1.186 75 A CA 1.296 53.504 52.037 0.284 0.000 0.620 75 A CB -0.539 18.594 19.000 0.222 0.000 0.822 75 A HN 0.345 nan 8.150 nan 0.000 0.443 76 L N 0.107 121.440 121.223 0.182 0.000 2.046 76 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 76 L C 1.620 178.516 176.870 0.042 0.000 1.077 76 L CA 2.475 57.389 54.840 0.122 0.000 0.747 76 L CB -0.702 41.431 42.059 0.124 0.000 0.896 76 L HN 0.325 nan 8.230 nan 0.000 0.432 77 D N -1.016 119.406 120.400 0.038 0.000 2.123 77 D HA -0.176 4.463 4.640 -0.001 0.000 0.196 77 D C 2.073 178.362 176.300 -0.019 0.000 0.992 77 D CA 1.818 55.819 54.000 0.002 0.000 0.833 77 D CB -0.272 40.534 40.800 0.010 0.000 0.954 77 D HN 0.375 nan 8.370 nan 0.000 0.455 78 T N 0.981 115.521 114.554 -0.024 0.000 2.674 78 T HA -0.087 4.262 4.350 -0.001 0.000 0.265 78 T C 1.399 175.996 174.700 -0.172 0.000 1.039 78 T CA 1.315 63.338 62.100 -0.128 0.000 1.150 78 T CB -0.274 68.450 68.868 -0.240 0.000 0.864 78 T HN 0.115 nan 8.240 nan 0.000 0.427 82 E N 0.947 121.126 120.200 -0.034 0.000 2.072 82 E HA -0.062 4.287 4.350 -0.001 0.000 0.191 82 E C 1.871 178.483 176.600 0.020 0.000 0.985 82 E CA 1.330 57.714 56.400 -0.027 0.000 0.801 82 E CB -0.255 29.411 29.700 -0.056 0.000 0.750 82 E HN 0.684 nan 8.360 nan 0.000 0.452 83 L N 1.228 122.482 121.223 0.052 0.000 2.093 83 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 83 L C 1.939 178.853 176.870 0.073 0.000 1.085 83 L CA 0.900 55.800 54.840 0.100 0.000 0.755 83 L CB -0.249 41.897 42.059 0.145 0.000 0.904 83 L HN -0.031 nan 8.230 nan 0.000 0.435 84 D N 0.281 120.708 120.400 0.045 0.000 2.218 84 D HA -0.149 4.490 4.640 -0.001 0.000 0.204 84 D C 2.177 178.491 176.300 0.023 0.000 0.976 84 D CA 1.280 55.296 54.000 0.028 0.000 0.853 84 D CB 0.035 40.843 40.800 0.013 0.000 0.939 84 D HN 0.302 nan 8.370 nan 0.000 0.481 85 A N 0.633 123.468 122.820 0.023 0.000 2.125 85 A HA -0.171 4.148 4.320 -0.001 0.000 0.219 85 A C 2.432 180.037 177.584 0.035 0.000 1.156 85 A CA 1.402 53.450 52.037 0.020 0.000 0.671 85 A CB -0.893 18.112 19.000 0.008 0.000 0.794 85 A HN 0.531 nan 8.150 nan 0.000 0.459 86 C N -2.516 116.820 119.300 0.059 0.000 2.481 86 C HA 0.250 4.710 4.460 -0.001 0.000 0.275 86 C C 1.536 176.553 174.990 0.046 0.000 1.419 86 C CA 0.493 59.560 59.018 0.082 0.000 1.773 86 C CB -1.212 26.614 27.740 0.143 0.000 1.862 86 C HN 0.783 nan 8.230 nan 0.000 0.530 87 S N -0.494 115.221 115.700 0.026 0.000 3.476 87 S HA -0.135 4.334 4.470 -0.001 0.000 0.309 87 S C 0.034 174.632 174.600 -0.003 0.000 1.222 87 S CA 0.882 59.087 58.200 0.009 0.000 0.922 87 S CB -2.755 60.452 63.200 0.011 0.000 1.023 87 S HN 1.856 nan 8.310 nan 0.000 0.591 88 V N -3.108 116.799 119.914 -0.012 0.000 3.160 88 V HA 0.779 4.898 4.120 -0.001 0.000 0.310 88 V C -0.366 175.691 176.094 -0.060 0.000 1.181 88 V CA -1.466 60.815 62.300 -0.032 0.000 1.047 88 V CB 1.276 33.076 31.823 -0.038 0.000 1.068 88 V HN 0.001 nan 8.190 nan 0.000 0.441 89 D N 1.352 121.704 120.400 -0.081 0.000 2.493 89 D HA 0.389 5.028 4.640 -0.001 0.000 0.240 89 D C -0.253 175.911 176.300 -0.226 0.000 1.142 89 D CA 0.527 54.422 54.000 -0.175 0.000 0.872 89 D CB 1.298 41.980 40.800 -0.197 0.000 1.173 89 D HN 0.555 nan 8.370 nan 0.000 0.467 90 V N 4.123 123.844 119.914 -0.322 0.000 2.495 90 V HA 0.183 4.302 4.120 -0.001 0.000 0.298 90 V C 0.022 175.717 176.094 -0.666 0.000 1.031 90 V CA -0.786 61.284 62.300 -0.383 0.000 0.871 90 V CB 1.725 33.375 31.823 -0.287 0.000 0.988 90 V HN 0.491 nan 8.190 nan 0.000 0.432 91 H N 4.043 122.926 119.070 -0.312 0.000 2.476 91 H HA 0.483 5.039 4.556 -0.001 0.000 0.328 91 H C -0.819 174.374 175.328 -0.225 0.000 1.073 91 H CA -0.439 55.506 56.048 -0.172 0.000 1.229 91 H CB 1.304 31.059 29.762 -0.011 0.000 1.432 91 H HN 0.638 nan 8.280 nan 0.000 0.477 92 H N 2.548 121.808 119.070 0.316 0.000 2.511 92 H HA 0.199 4.755 4.556 -0.001 0.000 0.328 92 H C -0.078 175.495 175.328 0.409 0.000 1.044 92 H CA -0.585 55.660 56.048 0.329 0.000 1.212 92 H CB 1.773 31.742 29.762 0.346 0.000 1.428 92 H HN 0.265 nan 8.280 nan 0.000 0.483 93 V N 3.732 123.913 119.914 0.446 0.000 2.509 93 V HA 0.040 4.159 4.120 -0.001 0.000 0.284 93 V C -0.287 176.134 176.094 0.545 0.000 1.047 93 V CA -0.721 61.833 62.300 0.423 0.000 0.952 93 V CB 0.963 32.995 31.823 0.348 0.000 0.988 93 V HN 0.602 nan 8.190 nan 0.000 0.469 94 W N 3.420 124.909 121.300 0.314 0.000 2.331 94 W HA 0.690 5.350 4.660 0.000 0.000 0.306 94 W C 0.581 177.119 176.519 0.031 0.000 1.162 94 W CA -0.905 56.451 57.345 0.018 0.000 1.232 94 W CB 0.868 30.222 29.460 -0.178 0.000 1.235 94 W HN 0.731 nan 8.180 nan 0.000 0.479 95 G N 2.265 111.004 108.800 -0.102 0.000 2.887 95 G HA2 0.171 4.131 3.960 -0.001 0.000 0.277 95 G HA3 0.171 4.131 3.960 -0.001 0.000 0.277 95 G C 0.869 175.395 174.900 -0.623 0.000 1.346 95 G CA -0.667 44.092 45.100 -0.569 0.000 1.058 95 G HN 0.373 nan 8.290 nan 0.000 0.535 96 N N -0.546 117.722 118.700 -0.720 0.000 2.149 96 N HA -0.207 4.532 4.740 -0.001 0.000 0.188 96 N C 1.338 176.185 175.510 -1.105 0.000 1.019 96 N CA 1.739 54.251 53.050 -0.896 0.000 0.857 96 N CB -0.651 37.539 38.487 -0.495 0.000 0.997 96 N HN 0.637 nan 8.380 nan 0.000 0.426 97 H N 0.293 118.988 119.070 -0.625 0.000 2.457 97 H HA 0.037 4.592 4.556 -0.002 0.000 0.294 97 H C 1.383 176.500 175.328 -0.352 0.000 1.064 97 H CA 1.091 56.905 56.048 -0.390 0.000 1.330 97 H CB 0.313 30.059 29.762 -0.026 0.000 1.395 97 H HN 0.327 nan 8.280 nan 0.000 0.541 98 E N 0.546 120.540 120.200 -0.344 0.000 2.058 98 E HA -0.146 4.204 4.350 -0.001 0.000 0.194 98 E C 1.842 178.116 176.600 -0.543 0.000 0.997 98 E CA 1.094 57.218 56.400 -0.461 0.000 0.801 98 E CB -0.359 28.905 29.700 -0.727 0.000 0.746 98 E HN 0.349 nan 8.360 nan 0.000 0.450 99 F N -0.959 118.760 119.950 -0.386 0.000 2.293 99 F HA -0.121 4.405 4.527 -0.001 0.000 0.300 99 F C 1.698 177.391 175.800 -0.178 0.000 1.086 99 F CA 0.644 58.467 58.000 -0.295 0.000 1.375 99 F CB -0.444 38.359 39.000 -0.329 0.000 1.045 99 F HN 0.087 nan 8.300 nan 0.000 0.516 100 Y N 0.047 120.286 120.300 -0.102 0.000 2.242 100 Y HA -0.156 4.393 4.550 -0.002 0.000 0.291 100 Y C 2.231 177.988 175.900 -0.239 0.000 1.137 100 Y CA 0.593 58.597 58.100 -0.160 0.000 1.181 100 Y CB -1.191 37.129 38.460 -0.234 0.000 0.989 100 Y HN 0.131 nan 8.280 nan 0.000 0.527 101 N N -1.123 117.425 118.700 -0.253 0.000 2.336 101 N HA -0.007 4.732 4.740 -0.001 0.000 0.177 101 N C -0.560 174.462 175.510 -0.812 0.000 1.018 101 N CA 0.794 53.433 53.050 -0.686 0.000 0.878 101 N CB 0.168 37.934 38.487 -1.202 0.000 0.997 101 N HN 0.119 nan 8.380 nan 0.000 0.433 102 F N 0.005 119.873 119.950 -0.136 0.000 2.588 102 F HA 0.293 4.818 4.527 -0.003 0.000 0.310 102 F C 0.547 176.276 175.800 -0.120 0.000 1.082 102 F CA -1.452 56.446 58.000 -0.170 0.000 0.929 102 F CB 1.159 39.975 39.000 -0.306 0.000 1.254 102 F HN -0.234 nan 8.300 nan 0.000 0.455 103 S N 1.193 116.970 115.700 0.129 0.000 2.608 103 S HA 0.375 4.845 4.470 -0.001 0.000 0.261 103 S C 1.171 175.802 174.600 0.052 0.000 1.314 103 S CA -0.563 57.700 58.200 0.104 0.000 0.992 103 S CB 1.065 64.310 63.200 0.075 0.000 0.935 103 S HN 0.748 nan 8.310 nan 0.000 0.564 104 R N 0.868 121.445 120.500 0.128 0.000 2.073 104 R HA -0.012 4.327 4.340 -0.001 0.000 0.234 104 R C -0.766 175.561 176.300 0.045 0.000 1.134 104 R CA 1.745 57.924 56.100 0.130 0.000 0.952 104 R CB -1.613 28.856 30.300 0.282 0.000 0.850 104 R HN 0.578 nan 8.270 nan 0.000 0.433 105 P HA -0.082 nan 4.420 nan 0.000 0.216 105 P C 0.980 178.252 177.300 -0.046 0.000 1.150 105 P CA 1.395 64.508 63.100 0.021 0.000 0.837 105 P CB 0.105 31.820 31.700 0.025 0.000 0.786 106 S N -0.613 115.041 115.700 -0.077 0.000 2.356 106 S HA -0.122 4.347 4.470 -0.001 0.000 0.223 106 S C 1.851 176.247 174.600 -0.341 0.000 1.032 106 S CA 1.155 59.256 58.200 -0.164 0.000 1.005 106 S CB -1.186 61.962 63.200 -0.086 0.000 0.867 106 S HN 0.103 nan 8.310 nan 0.000 0.449 107 L N 0.552 121.507 121.223 -0.446 0.000 2.046 107 L HA -0.103 4.236 4.340 -0.001 0.000 0.208 107 L C 2.328 178.961 176.870 -0.395 0.000 1.077 107 L CA 0.754 55.128 54.840 -0.777 0.000 0.747 107 L CB -0.422 40.698 42.059 -1.565 0.000 0.896 107 L HN 0.252 nan 8.230 nan 0.000 0.432 108 L N -0.250 120.912 121.223 -0.102 0.000 2.131 108 L HA -0.187 4.152 4.340 -0.001 0.000 0.210 108 L C 2.628 179.501 176.870 0.004 0.000 1.092 108 L CA 1.918 56.821 54.840 0.106 0.000 0.759 108 L CB -0.398 41.756 42.059 0.157 0.000 0.903 108 L HN 0.361 nan 8.230 nan 0.000 0.435 109 S N -2.389 113.265 115.700 -0.077 0.000 2.593 109 S HA 0.089 4.558 4.470 -0.001 0.000 0.217 109 S C 0.931 175.452 174.600 -0.133 0.000 0.966 109 S CA 0.039 58.188 58.200 -0.085 0.000 0.914 109 S CB -0.620 62.530 63.200 -0.083 0.000 0.776 109 S HN 0.492 nan 8.310 nan 0.000 0.523 110 S N 0.809 116.390 115.700 -0.198 0.000 2.730 110 S HA 0.498 4.967 4.470 -0.001 0.000 0.284 110 S C 0.968 175.456 174.600 -0.186 0.000 1.153 110 S CA -1.010 57.030 58.200 -0.267 0.000 0.995 110 S CB 0.825 63.733 63.200 -0.485 0.000 1.058 110 S HN 0.132 nan 8.310 nan 0.000 0.552 111 R N 0.045 120.422 120.500 -0.205 0.000 2.241 111 R HA 0.112 4.451 4.340 -0.001 0.000 0.224 111 R C 1.545 177.723 176.300 -0.203 0.000 1.101 111 R CA 0.641 56.649 56.100 -0.153 0.000 0.995 111 R CB -1.220 28.991 30.300 -0.148 0.000 0.870 111 R HN 0.663 nan 8.270 nan 0.000 0.463 112 L N 0.797 121.852 121.223 -0.279 0.000 2.554 112 L HA 0.014 4.353 4.340 -0.001 0.000 0.226 112 L C 0.758 177.782 176.870 0.256 0.000 1.137 112 L CA -0.014 54.681 54.840 -0.241 0.000 0.863 112 L CB -0.357 41.523 42.059 -0.297 0.000 0.985 112 L HN -0.023 nan 8.230 nan 0.000 0.451 113 N N 0.414 119.225 118.700 0.184 0.000 2.482 113 N HA -0.010 4.729 4.740 -0.001 0.000 0.242 113 N C 0.767 176.408 175.510 0.219 0.000 1.100 113 N CA 0.018 53.231 53.050 0.271 0.000 0.946 113 N CB 0.821 39.423 38.487 0.192 0.000 1.227 113 N HN 0.051 nan 8.380 nan 0.000 0.508 114 S N 1.543 117.433 115.700 0.316 0.000 2.577 114 S HA 0.196 4.665 4.470 -0.001 0.000 0.219 114 S C 1.488 175.900 174.600 -0.313 0.000 0.962 114 S CA -0.036 58.214 58.200 0.083 0.000 0.921 114 S CB 0.292 63.592 63.200 0.166 0.000 0.789 114 S HN 0.456 nan 8.310 nan 0.000 0.497 115 A N 0.821 123.363 122.820 -0.462 0.000 2.067 115 A HA 0.223 4.542 4.320 -0.001 0.000 0.217 115 A C 0.807 178.074 177.584 -0.529 0.000 1.156 115 A CA 0.481 51.874 52.037 -1.074 0.000 0.683 115 A CB -0.203 18.370 19.000 -0.712 0.000 0.808 115 A HN 0.502 nan 8.150 nan 0.000 0.455 124 S N -0.922 114.930 115.700 0.253 0.000 2.611 124 S HA 0.777 5.247 4.470 -0.001 0.000 0.268 124 S C -1.789 172.993 174.600 0.304 0.000 1.156 124 S CA 0.186 58.548 58.200 0.270 0.000 0.817 124 S CB 2.299 65.722 63.200 0.372 0.000 1.122 124 S HN 1.676 nan 8.310 nan 0.000 0.466 125 D N -0.749 119.724 120.400 0.123 0.000 2.615 125 D HA 0.460 5.099 4.640 -0.001 0.000 0.267 125 D C -0.410 175.726 176.300 -0.273 0.000 1.236 125 D CA -1.015 52.953 54.000 -0.054 0.000 0.839 125 D CB 0.380 41.171 40.800 -0.015 0.000 1.380 125 D HN 0.445 nan 8.370 nan 0.000 0.433 126 L N 0.874 121.847 121.223 -0.417 0.000 2.910 126 L HA 0.229 4.568 4.340 -0.001 0.000 0.252 126 L C 1.031 177.803 176.870 -0.163 0.000 1.195 126 L CA -0.419 54.198 54.840 -0.371 0.000 1.003 126 L CB -0.113 41.618 42.059 -0.547 0.000 1.328 126 L HN 0.466 nan 8.230 nan 0.000 0.540 127 I N 1.014 121.525 120.570 -0.098 0.000 2.264 127 I HA -0.176 3.993 4.170 -0.001 0.000 0.248 127 I C 2.541 178.662 176.117 0.008 0.000 1.111 127 I CA 1.671 62.967 61.300 -0.005 0.000 1.382 127 I CB -1.469 36.542 38.000 0.018 0.000 1.060 127 I HN 0.292 nan 8.210 nan 0.000 0.418 128 G N 0.426 109.217 108.800 -0.015 0.000 2.509 128 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.218 128 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.218 128 G C 1.024 175.925 174.900 0.002 0.000 1.124 128 G CA 0.442 45.541 45.100 -0.001 0.000 0.776 128 G HN 0.399 nan 8.290 nan 0.000 0.547 129 D N 0.973 121.364 120.400 -0.014 0.000 2.368 129 D HA 0.107 4.746 4.640 -0.001 0.000 0.218 129 D C -0.006 176.307 176.300 0.022 0.000 1.112 129 D CA 0.014 54.011 54.000 -0.005 0.000 0.834 129 D CB 0.365 41.143 40.800 -0.037 0.000 0.953 129 D HN 0.134 nan 8.370 nan 0.000 0.505 130 D N 0.650 121.077 120.400 0.044 0.000 2.800 130 D HA -0.180 4.459 4.640 -0.001 0.000 0.232 130 D C -0.165 176.199 176.300 0.108 0.000 1.137 130 D CA 0.625 54.679 54.000 0.090 0.000 0.718 130 D CB -1.601 39.254 40.800 0.092 0.000 1.084 130 D HN 0.426 nan 8.370 nan 0.000 0.432 131 I N 0.223 120.833 120.570 0.066 0.000 2.466 131 I HA 0.187 4.356 4.170 -0.001 0.000 0.289 131 I C -0.222 175.921 176.117 0.042 0.000 1.026 131 I CA -1.191 60.147 61.300 0.064 0.000 1.078 131 I CB 1.668 39.656 38.000 -0.019 0.000 1.249 131 I HN -0.152 nan 8.210 nan 0.000 0.429 132 Y N 7.081 127.348 120.300 -0.055 0.000 2.714 132 Y HA 0.696 5.245 4.550 -0.000 0.000 0.333 132 Y C -0.194 175.615 175.900 -0.151 0.000 1.220 132 Y CA -0.675 57.282 58.100 -0.239 0.000 1.513 132 Y CB 0.092 38.114 38.460 -0.730 0.000 1.435 132 Y HN 0.573 nan 8.280 nan 0.000 0.489 133 A N 5.562 128.142 122.820 -0.400 0.000 2.486 133 A HA 0.762 5.081 4.320 -0.001 0.000 0.300 133 A C -1.971 175.456 177.584 -0.261 0.000 1.048 133 A CA -0.589 51.234 52.037 -0.357 0.000 0.696 133 A CB 1.087 19.875 19.000 -0.354 0.000 1.278 133 A HN 0.769 nan 8.150 nan 0.000 0.405 134 Y N -0.714 119.505 120.300 -0.135 0.000 2.656 134 Y HA 0.764 5.313 4.550 -0.001 0.000 0.334 134 Y C -0.896 175.235 175.900 0.385 0.000 1.179 134 Y CA -0.998 57.163 58.100 0.102 0.000 1.050 134 Y CB 1.006 39.445 38.460 -0.035 0.000 1.308 134 Y HN 0.827 nan 8.280 nan 0.000 0.456 135 E N 1.938 122.464 120.200 0.543 0.000 2.356 135 E HA 0.762 5.112 4.350 -0.001 0.000 0.275 135 E C -1.545 175.292 176.600 0.395 0.000 0.904 135 E CA -0.818 55.757 56.400 0.292 0.000 0.757 135 E CB 2.885 32.639 29.700 0.090 0.000 1.232 135 E HN 0.848 nan 8.360 nan 0.000 0.442 136 F N -1.249 118.717 119.950 0.026 0.000 2.713 136 F HA 0.723 5.250 4.527 -0.001 0.000 0.311 136 F C -1.049 174.666 175.800 -0.143 0.000 1.141 136 F CA -1.186 56.797 58.000 -0.028 0.000 0.939 136 F CB 1.792 40.793 39.000 0.002 0.000 1.325 136 F HN 0.415 nan 8.300 nan 0.000 0.453 137 S N 2.248 117.892 115.700 -0.093 0.000 2.448 137 S HA 0.476 4.945 4.470 -0.001 0.000 0.320 137 S C -1.634 172.806 174.600 -0.266 0.000 1.071 137 S CA -1.440 56.596 58.200 -0.273 0.000 1.113 137 S CB 0.849 63.957 63.200 -0.153 0.000 0.972 137 S HN 0.611 nan 8.310 nan 0.000 0.465 138 P HA 0.288 nan 4.420 nan 0.000 0.231 138 P C -0.044 176.856 177.300 -0.667 0.000 1.168 138 P CA 0.271 62.909 63.100 -0.770 0.000 0.779 138 P CB 0.204 30.796 31.700 -1.847 0.000 0.844 139 A N -0.603 121.934 122.820 -0.473 0.000 2.599 139 A HA 0.588 4.907 4.320 -0.001 0.000 0.294 139 A C -3.161 174.417 177.584 -0.009 0.000 1.055 139 A CA -1.438 50.491 52.037 -0.181 0.000 0.683 139 A CB 0.339 19.232 19.000 -0.178 0.000 1.278 139 A HN -0.261 nan 8.150 nan 0.000 0.412 140 P HA 0.251 nan 4.420 nan 0.000 0.264 140 P C 0.069 177.368 177.300 -0.001 0.000 1.193 140 P CA 1.055 64.169 63.100 0.023 0.000 0.763 140 P CB -0.029 31.695 31.700 0.040 0.000 0.810 141 N N -0.731 117.882 118.700 -0.146 0.000 2.948 141 N HA -0.199 4.541 4.740 -0.001 0.000 0.239 141 N C -0.726 174.372 175.510 -0.687 0.000 0.954 141 N CA 0.577 53.402 53.050 -0.374 0.000 0.941 141 N CB -1.726 36.507 38.487 -0.425 0.000 1.101 141 N HN 0.287 nan 8.380 nan 0.000 0.579 142 F N 0.322 120.169 119.950 -0.171 0.000 2.563 142 F HA 0.616 5.142 4.527 -0.001 0.000 0.316 142 F C 0.418 176.049 175.800 -0.282 0.000 1.076 142 F CA -0.715 57.161 58.000 -0.207 0.000 0.921 142 F CB 1.887 40.761 39.000 -0.210 0.000 1.209 142 F HN -0.154 nan 8.300 nan 0.000 0.462 143 R N 1.776 122.249 120.500 -0.044 0.000 2.621 143 R HA 0.601 4.940 4.340 -0.001 0.000 0.284 143 R C -2.104 174.165 176.300 -0.051 0.000 0.998 143 R CA -0.539 55.452 56.100 -0.183 0.000 0.895 143 R CB 1.199 31.381 30.300 -0.196 0.000 1.195 143 R HN 0.445 nan 8.270 nan 0.000 0.450 144 F N 3.063 122.605 119.950 -0.680 0.000 2.443 144 F HA 0.527 5.053 4.527 -0.002 0.000 0.335 144 F C -0.225 175.279 175.800 -0.494 0.000 1.104 144 F CA -1.083 56.540 58.000 -0.628 0.000 1.013 144 F CB 2.174 40.506 39.000 -1.114 0.000 1.136 144 F HN 0.085 nan 8.300 nan 0.000 0.470 145 V N 5.063 124.900 119.914 -0.128 0.000 2.577 145 V HA 0.422 4.541 4.120 -0.001 0.000 0.303 145 V C -0.789 175.261 176.094 -0.074 0.000 1.042 145 V CA -0.707 61.516 62.300 -0.128 0.000 0.872 145 V CB 2.013 33.716 31.823 -0.200 0.000 0.998 145 V HN 0.421 nan 8.190 nan 0.000 0.423 146 L N 5.759 126.869 121.223 -0.187 0.000 2.296 146 L HA 0.600 4.939 4.340 -0.001 0.000 0.286 146 L C -0.265 176.563 176.870 -0.070 0.000 1.023 146 L CA 0.221 54.938 54.840 -0.204 0.000 0.812 146 L CB 1.486 43.201 42.059 -0.574 0.000 1.223 146 L HN 0.461 nan 8.230 nan 0.000 0.421 147 L N 1.889 123.152 121.223 0.067 0.000 2.334 147 L HA 0.514 4.854 4.340 -0.001 0.000 0.270 147 L C -0.457 176.580 176.870 0.277 0.000 1.018 147 L CA -0.792 54.183 54.840 0.225 0.000 0.811 147 L CB 1.619 43.871 42.059 0.322 0.000 1.271 147 L HN 0.460 nan 8.230 nan 0.000 0.443 148 D N 0.772 121.370 120.400 0.330 0.000 2.485 148 D HA 0.344 4.983 4.640 -0.001 0.000 0.229 148 D C 0.445 176.832 176.300 0.145 0.000 1.101 148 D CA -0.370 53.809 54.000 0.298 0.000 0.906 148 D CB 1.741 42.680 40.800 0.232 0.000 1.019 148 D HN 0.562 nan 8.370 nan 0.000 0.516 149 A N 3.232 126.074 122.820 0.037 0.000 2.235 149 A HA -0.051 4.268 4.320 -0.001 0.000 0.208 149 A C 0.533 177.536 177.584 -0.968 0.000 1.172 149 A CA 0.511 52.109 52.037 -0.732 0.000 0.786 149 A CB -0.304 18.431 19.000 -0.442 0.000 0.804 149 A HN 0.594 nan 8.150 nan 0.000 0.479 150 Y N -1.277 118.870 120.300 -0.254 0.000 2.636 150 Y HA 0.097 4.647 4.550 -0.000 0.000 0.260 150 Y C 1.599 177.308 175.900 -0.319 0.000 1.177 150 Y CA -0.417 57.451 58.100 -0.386 0.000 1.209 150 Y CB 0.183 38.341 38.460 -0.504 0.000 1.166 150 Y HN 0.350 nan 8.280 nan 0.000 0.531 151 D N 1.074 121.399 120.400 -0.124 0.000 2.106 151 D HA -0.151 4.488 4.640 -0.001 0.000 0.191 151 D C 0.323 176.601 176.300 -0.038 0.000 0.997 151 D CA 1.426 55.414 54.000 -0.021 0.000 0.834 151 D CB 0.121 40.940 40.800 0.032 0.000 0.956 151 D HN 0.223 nan 8.370 nan 0.000 0.448 152 L N 0.753 121.908 121.223 -0.114 0.000 2.255 152 L HA 0.356 4.696 4.340 -0.001 0.000 0.289 152 L C -0.084 176.617 176.870 -0.281 0.000 1.046 152 L CA -0.426 54.391 54.840 -0.039 0.000 0.816 152 L CB 1.113 43.238 42.059 0.109 0.000 1.197 152 L HN 0.099 nan 8.230 nan 0.000 0.427 153 S N 0.989 116.612 115.700 -0.129 0.000 2.595 153 S HA 0.332 4.801 4.470 -0.001 0.000 0.270 153 S C 0.118 174.743 174.600 0.041 0.000 1.145 153 S CA -0.406 57.687 58.200 -0.178 0.000 0.825 153 S CB 1.640 64.723 63.200 -0.195 0.000 1.107 153 S HN 0.267 nan 8.310 nan 0.000 0.461 154 V N -0.301 119.692 119.914 0.133 0.000 3.174 154 V HA 0.257 4.377 4.120 -0.001 0.000 0.254 154 V C 1.784 178.007 176.094 0.215 0.000 1.120 154 V CA 0.964 63.308 62.300 0.074 0.000 1.114 154 V CB -1.119 30.781 31.823 0.129 0.000 0.756 154 V HN 0.935 nan 8.190 nan 0.000 0.467 155 I N -0.810 119.843 120.570 0.140 0.000 3.226 155 I HA 0.443 4.612 4.170 -0.001 0.000 0.277 155 I C 1.789 177.888 176.117 -0.029 0.000 1.243 155 I CA 1.196 62.570 61.300 0.124 0.000 1.459 155 I CB -0.339 37.764 38.000 0.171 0.000 1.093 155 I HN 0.198 nan 8.210 nan 0.000 0.453 156 G N 1.505 110.152 108.800 -0.255 0.000 3.575 156 G HA2 0.358 4.317 3.960 -0.001 0.000 0.273 156 G HA3 0.358 4.317 3.960 -0.001 0.000 0.273 156 G C 0.230 175.026 174.900 -0.173 0.000 1.053 156 G CA -0.326 44.413 45.100 -0.600 0.000 0.803 156 G HN 0.003 nan 8.290 nan 0.000 0.528 157 R N 0.510 121.037 120.500 0.046 0.000 2.795 157 R HA 0.379 4.718 4.340 -0.001 0.000 0.275 157 R C -0.828 175.584 176.300 0.187 0.000 0.981 157 R CA -0.702 55.487 56.100 0.147 0.000 0.917 157 R CB 1.474 31.891 30.300 0.195 0.000 1.202 157 R HN 0.239 nan 8.270 nan 0.000 0.469 158 E N 1.890 122.147 120.200 0.095 0.000 2.338 158 E HA 0.063 4.412 4.350 -0.001 0.000 0.272 158 E C -0.270 176.207 176.600 -0.206 0.000 1.029 158 E CA -0.372 56.014 56.400 -0.022 0.000 0.872 158 E CB 0.873 30.573 29.700 -0.000 0.000 1.015 158 E HN 0.143 nan 8.360 nan 0.000 0.417 159 E N 2.611 122.557 120.200 -0.422 0.000 2.502 159 E HA -0.166 4.183 4.350 -0.001 0.000 0.261 159 E C 0.120 176.556 176.600 -0.273 0.000 0.974 159 E CA 0.866 56.890 56.400 -0.626 0.000 0.936 159 E CB 0.401 29.867 29.700 -0.390 0.000 0.926 159 E HN 0.641 nan 8.360 nan 0.000 0.459 160 E N -0.677 119.409 120.200 -0.190 0.000 4.153 160 E HA -0.200 4.149 4.350 -0.001 0.000 0.376 160 E C -0.102 176.502 176.600 0.006 0.000 0.598 160 E CA 0.908 57.271 56.400 -0.062 0.000 1.343 160 E CB -1.285 28.374 29.700 -0.068 0.000 1.793 160 E HN 0.623 nan 8.360 nan 0.000 0.392 161 S N 0.309 116.028 115.700 0.032 0.000 2.585 161 S HA 0.168 4.637 4.470 -0.001 0.000 0.273 161 S C 1.013 175.689 174.600 0.126 0.000 1.339 161 S CA 0.211 58.458 58.200 0.079 0.000 1.028 161 S CB 1.985 65.242 63.200 0.094 0.000 0.906 161 S HN 0.314 nan 8.310 nan 0.000 0.528 162 E N 1.651 121.913 120.200 0.104 0.000 2.070 162 E HA -0.239 4.111 4.350 -0.001 0.000 0.197 162 E C 1.907 178.608 176.600 0.168 0.000 1.004 162 E CA 1.547 58.014 56.400 0.112 0.000 0.805 162 E CB -0.124 29.619 29.700 0.072 0.000 0.744 162 E HN 0.792 nan 8.360 nan 0.000 0.451 163 K N -0.545 119.957 120.400 0.170 0.000 2.097 163 K HA -0.178 4.141 4.320 -0.001 0.000 0.205 163 K C 2.396 179.150 176.600 0.256 0.000 1.050 163 K CA 1.268 57.682 56.287 0.211 0.000 0.938 163 K CB -0.184 32.414 32.500 0.163 0.000 0.718 163 K HN 0.270 nan 8.250 nan 0.000 0.442 164 H N 0.133 119.296 119.070 0.155 0.000 2.353 164 H HA -0.080 4.475 4.556 -0.001 0.000 0.300 164 H C 1.446 176.907 175.328 0.222 0.000 1.090 164 H CA 1.886 58.036 56.048 0.170 0.000 1.327 164 H CB 0.172 30.001 29.762 0.112 0.000 1.383 164 H HN 0.138 nan 8.280 nan 0.000 0.508 165 T N -0.076 114.678 114.554 0.333 0.000 2.708 165 T HA -0.179 4.170 4.350 -0.001 0.000 0.266 165 T C 1.821 176.703 174.700 0.304 0.000 1.037 165 T CA 1.677 63.948 62.100 0.285 0.000 1.146 165 T CB -0.580 68.406 68.868 0.196 0.000 0.865 165 T HN 0.520 nan 8.240 nan 0.000 0.435 166 H N 1.461 120.634 119.070 0.173 0.000 2.319 166 H HA -0.040 4.515 4.556 -0.001 0.000 0.299 166 H C 2.372 177.796 175.328 0.161 0.000 1.092 166 H CA 1.925 58.064 56.048 0.152 0.000 1.302 166 H CB -0.525 29.316 29.762 0.132 0.000 1.373 166 H HN 0.199 nan 8.280 nan 0.000 0.497 167 S N -0.785 114.992 115.700 0.128 0.000 2.368 167 S HA -0.174 4.295 4.470 -0.001 0.000 0.225 167 S C 1.885 176.519 174.600 0.056 0.000 1.030 167 S CA 1.091 59.381 58.200 0.150 0.000 0.999 167 S CB -0.649 62.708 63.200 0.261 0.000 0.844 167 S HN 0.679 nan 8.310 nan 0.000 0.459 168 W N 2.587 123.809 121.300 -0.130 0.000 2.363 168 W HA -0.053 4.606 4.660 -0.001 0.000 0.296 168 W C 2.250 178.691 176.519 -0.130 0.000 1.212 168 W CA 1.032 58.296 57.345 -0.136 0.000 1.260 168 W CB -0.135 29.258 29.460 -0.112 0.000 1.131 168 W HN 0.114 nan 8.180 nan 0.000 0.530 169 R N -0.114 120.456 120.500 0.116 0.000 2.081 169 R HA -0.159 4.180 4.340 -0.001 0.000 0.235 169 R C 2.145 178.259 176.300 -0.311 0.000 1.131 169 R CA 2.107 58.160 56.100 -0.078 0.000 0.960 169 R CB -0.783 29.575 30.300 0.097 0.000 0.856 169 R HN 0.293 nan 8.270 nan 0.000 0.436 170 I N 0.538 120.910 120.570 -0.330 0.000 2.142 170 I HA -0.292 3.877 4.170 -0.001 0.000 0.240 170 I C 2.345 178.141 176.117 -0.534 0.000 1.078 170 I CA 0.908 61.977 61.300 -0.386 0.000 1.343 170 I CB -0.312 37.469 38.000 -0.365 0.000 1.046 170 I HN 0.141 nan 8.210 nan 0.000 0.405 171 L N 0.851 121.651 121.223 -0.705 0.000 2.012 171 L HA -0.212 4.128 4.340 -0.001 0.000 0.210 171 L C 2.657 179.195 176.870 -0.553 0.000 1.073 171 L CA 2.646 57.044 54.840 -0.737 0.000 0.748 171 L CB -1.088 40.602 42.059 -0.615 0.000 0.891 171 L HN 0.456 nan 8.230 nan 0.000 0.431 172 T N -4.118 110.020 114.554 -0.693 0.000 3.055 172 T HA -0.116 4.234 4.350 -0.001 0.000 0.265 172 T C 1.764 176.195 174.700 -0.449 0.000 1.111 172 T CA 0.846 62.551 62.100 -0.659 0.000 1.118 172 T CB -0.255 67.919 68.868 -1.156 0.000 0.909 172 T HN 0.328 nan 8.240 nan 0.000 0.501 173 Q N 0.870 120.392 119.800 -0.463 0.000 2.167 173 Q HA -0.107 4.232 4.340 -0.001 0.000 0.202 173 Q C 1.880 177.586 176.000 -0.490 0.000 0.970 173 Q CA 1.581 57.129 55.803 -0.426 0.000 0.855 173 Q CB -0.405 28.036 28.738 -0.495 0.000 0.911 173 Q HN 0.756 nan 8.270 nan 0.000 0.438 174 H N -1.613 117.165 119.070 -0.485 0.000 2.582 174 H HA 0.226 4.781 4.556 -0.001 0.000 0.269 174 H C -0.005 175.127 175.328 -0.326 0.000 0.962 174 H CA 0.334 56.050 56.048 -0.554 0.000 1.230 174 H CB 0.653 29.697 29.762 -1.196 0.000 1.445 174 H HN 0.090 nan 8.280 nan 0.000 0.528 175 N N 0.366 119.000 118.700 -0.110 0.000 2.491 175 N HA 0.045 4.784 4.740 -0.001 0.000 0.274 175 N C -0.211 175.339 175.510 0.066 0.000 1.023 175 N CA -0.222 52.799 53.050 -0.049 0.000 0.902 175 N CB 0.700 39.147 38.487 -0.065 0.000 1.267 175 N HN 0.251 nan 8.380 nan 0.000 0.503 176 H N 1.629 120.622 119.070 -0.127 0.000 2.539 176 H HA 0.181 4.736 4.556 -0.001 0.000 0.269 176 H C -0.243 175.046 175.328 -0.064 0.000 0.980 176 H CA -0.075 55.907 56.048 -0.110 0.000 1.152 176 H CB 0.521 30.228 29.762 -0.092 0.000 1.407 176 H HN 0.513 nan 8.280 nan 0.000 0.564 177 N N 2.004 120.740 118.700 0.061 0.000 3.103 177 N HA 0.020 4.759 4.740 -0.001 0.000 0.305 177 N C 0.877 176.407 175.510 0.033 0.000 1.232 177 N CA -0.294 52.780 53.050 0.041 0.000 1.190 177 N CB 0.308 38.814 38.487 0.032 0.000 1.461 177 N HN 0.300 nan 8.380 nan 0.000 0.538 178 L N 0.630 121.873 121.223 0.033 0.000 2.191 178 L HA -0.216 4.123 4.340 -0.001 0.000 0.212 178 L C 2.760 179.674 176.870 0.075 0.000 1.103 178 L CA 0.756 55.628 54.840 0.054 0.000 0.769 178 L CB -0.366 41.734 42.059 0.069 0.000 0.908 178 L HN 0.567 nan 8.230 nan 0.000 0.438 179 Q N -0.082 119.753 119.800 0.059 0.000 2.297 179 Q HA -0.133 4.206 4.340 -0.001 0.000 0.204 179 Q C -0.081 175.952 176.000 0.054 0.000 0.962 179 Q CA 1.330 57.167 55.803 0.057 0.000 0.879 179 Q CB -0.117 28.649 28.738 0.048 0.000 0.947 179 Q HN 0.365 nan 8.270 nan 0.000 0.462 180 D N -0.300 120.130 120.400 0.051 0.000 2.351 180 D HA 0.191 4.830 4.640 -0.001 0.000 0.235 180 D C -0.156 176.171 176.300 0.045 0.000 1.331 180 D CA -0.167 53.860 54.000 0.045 0.000 0.959 180 D CB 0.115 40.931 40.800 0.028 0.000 1.432 180 D HN 0.094 nan 8.370 nan 0.000 0.544 181 L N 2.023 123.283 121.223 0.062 0.000 2.622 181 L HA 0.084 4.423 4.340 -0.001 0.000 0.233 181 L C 1.635 178.547 176.870 0.070 0.000 1.156 181 L CA 0.219 55.091 54.840 0.053 0.000 0.866 181 L CB -0.105 41.987 42.059 0.055 0.000 0.980 181 L HN 0.270 nan 8.230 nan 0.000 0.448 182 N N 0.061 118.823 118.700 0.103 0.000 2.494 182 N HA 0.063 4.803 4.740 -0.001 0.000 0.182 182 N C 0.503 176.097 175.510 0.140 0.000 1.076 182 N CA 0.501 53.672 53.050 0.203 0.000 0.908 182 N CB 0.214 38.839 38.487 0.230 0.000 0.967 182 N HN 0.309 nan 8.380 nan 0.000 0.449 183 L N 3.244 124.490 121.223 0.038 0.000 2.290 183 L HA 0.286 4.625 4.340 -0.001 0.000 0.284 183 L C -2.009 174.881 176.870 0.033 0.000 1.078 183 L CA -1.672 53.179 54.840 0.018 0.000 0.815 183 L CB 0.966 43.028 42.059 0.005 0.000 1.162 183 L HN -0.161 nan 8.230 nan 0.000 0.435 184 P HA 0.126 nan 4.420 nan 0.000 0.272 184 P C -2.241 175.075 177.300 0.026 0.000 1.223 184 P CA -1.476 61.644 63.100 0.033 0.000 0.784 184 P CB 0.401 32.134 31.700 0.055 0.000 0.923 185 P HA -0.039 nan 4.420 nan 0.000 0.225 185 P C 0.409 177.702 177.300 -0.011 0.000 1.156 185 P CA 1.015 64.107 63.100 -0.013 0.000 0.787 185 P CB 0.222 31.900 31.700 -0.037 0.000 0.802 186 V N -3.878 116.044 119.914 0.013 0.000 3.130 186 V HA 0.601 4.720 4.120 -0.001 0.000 0.310 186 V C 0.991 177.105 176.094 0.033 0.000 1.158 186 V CA -0.237 62.072 62.300 0.016 0.000 1.029 186 V CB 1.431 33.263 31.823 0.014 0.000 1.057 186 V HN -0.060 nan 8.190 nan 0.000 0.436 187 S N -0.226 115.494 115.700 0.034 0.000 2.524 187 S HA 0.422 4.892 4.470 -0.001 0.000 0.215 187 S C 0.246 174.869 174.600 0.038 0.000 0.986 187 S CA 0.132 58.358 58.200 0.044 0.000 0.911 187 S CB 0.201 63.429 63.200 0.046 0.000 0.805 187 S HN 1.040 nan 8.310 nan 0.000 0.501 188 V N 0.911 120.843 119.914 0.030 0.000 2.876 188 V HA 0.833 4.952 4.120 -0.001 0.000 0.312 188 V C 0.607 176.715 176.094 0.023 0.000 1.085 188 V CA -0.027 62.288 62.300 0.026 0.000 0.945 188 V CB 0.742 32.578 31.823 0.021 0.000 1.017 188 V HN 0.735 nan 8.190 nan 0.000 0.428 189 G N 1.858 110.669 108.800 0.019 0.000 2.757 189 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.638 189 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.638 189 G C 0.057 174.963 174.900 0.011 0.000 1.344 189 G CA -0.131 44.979 45.100 0.018 0.000 0.855 189 G HN 0.842 nan 8.290 nan 0.000 0.537 190 L N 0.156 121.386 121.223 0.012 0.000 2.376 190 L HA 0.047 4.386 4.340 -0.001 0.000 0.219 190 L C 2.532 179.400 176.870 -0.004 0.000 1.133 190 L CA 1.089 55.920 54.840 -0.015 0.000 0.816 190 L CB -0.344 41.723 42.059 0.014 0.000 0.933 190 L HN 0.566 nan 8.230 nan 0.000 0.449 191 E N 0.458 120.698 120.200 0.067 0.000 2.409 191 E HA -0.187 4.163 4.350 -0.001 0.000 0.198 191 E C 1.967 178.631 176.600 0.107 0.000 1.024 191 E CA 0.569 57.066 56.400 0.161 0.000 0.861 191 E CB -0.024 29.772 29.700 0.161 0.000 0.788 191 E HN 0.612 nan 8.360 nan 0.000 0.521 192 Q N 0.303 120.120 119.800 0.029 0.000 2.248 192 Q HA -0.195 4.144 4.340 -0.001 0.000 0.208 192 Q C 2.135 178.106 176.000 -0.047 0.000 0.984 192 Q CA 1.395 57.205 55.803 0.011 0.000 0.875 192 Q CB -0.345 28.404 28.738 0.019 0.000 0.910 192 Q HN 0.314 nan 8.270 nan 0.000 0.433 193 R N -0.213 120.199 120.500 -0.146 0.000 2.237 193 R HA -0.068 4.271 4.340 -0.001 0.000 0.219 193 R C 0.061 176.185 176.300 -0.293 0.000 1.080 193 R CA 0.580 56.532 56.100 -0.247 0.000 0.995 193 R CB -0.216 29.870 30.300 -0.357 0.000 0.875 193 R HN 0.025 nan 8.270 nan 0.000 0.462 194 F N 2.985 122.853 119.950 -0.137 0.000 2.652 194 F HA 0.188 4.714 4.527 -0.001 0.000 0.352 194 F C 0.192 175.868 175.800 -0.207 0.000 1.259 194 F CA -0.611 57.210 58.000 -0.298 0.000 1.249 194 F CB 0.565 39.321 39.000 -0.407 0.000 1.628 194 F HN -0.111 nan 8.300 nan 0.000 0.654 195 V N -1.191 118.719 119.914 -0.007 0.000 3.040 195 V HA 0.459 4.578 4.120 -0.001 0.000 0.312 195 V C 0.831 176.947 176.094 0.038 0.000 1.115 195 V CA -1.346 60.870 62.300 -0.140 0.000 0.998 195 V CB 2.114 33.572 31.823 -0.609 0.000 1.042 195 V HN 0.333 nan 8.190 nan 0.000 0.433 196 K N 0.947 121.395 120.400 0.081 0.000 2.209 196 K HA -0.061 4.258 4.320 -0.001 0.000 0.204 196 K C 1.417 178.216 176.600 0.331 0.000 1.048 196 K CA 2.175 58.619 56.287 0.262 0.000 0.940 196 K CB -0.263 32.380 32.500 0.239 0.000 0.729 196 K HN 0.873 nan 8.250 nan 0.000 0.451 197 F N -0.275 119.876 119.950 0.336 0.000 2.811 197 F HA 0.289 4.816 4.527 -0.001 0.000 0.301 197 F C 0.117 176.159 175.800 0.404 0.000 1.151 197 F CA -0.811 57.421 58.000 0.387 0.000 1.412 197 F CB -0.317 38.926 39.000 0.405 0.000 1.113 197 F HN -0.179 nan 8.300 nan 0.000 0.579 198 N N 0.280 119.043 118.700 0.104 0.000 2.671 198 N HA 0.785 5.525 4.740 -0.001 0.000 0.303 198 N C 0.001 174.946 175.510 -0.941 0.000 1.277 198 N CA 0.043 52.939 53.050 -0.256 0.000 0.933 198 N CB 1.223 39.550 38.487 -0.267 0.000 1.190 198 N HN 0.294 nan 8.380 nan 0.000 0.600 199 G N -2.465 105.294 108.800 -1.735 0.000 2.548 199 G HA2 0.592 4.551 3.960 -0.001 0.000 0.301 199 G HA3 0.592 4.551 3.960 -0.001 0.000 0.301 199 G C -1.259 172.682 174.900 -1.599 0.000 1.349 199 G CA -0.222 43.570 45.100 -2.180 0.000 0.792 199 G HN 0.664 nan 8.290 nan 0.000 0.481 200 G N -1.728 106.424 108.800 -1.080 0.000 2.949 200 G HA2 0.691 4.651 3.960 -0.001 0.000 0.285 200 G HA3 0.691 4.651 3.960 -0.001 0.000 0.285 200 G C -1.752 172.782 174.900 -0.611 0.000 1.395 200 G CA -0.845 43.886 45.100 -0.615 0.000 0.901 200 G HN 0.492 nan 8.290 nan 0.000 0.519 201 F N 1.372 121.328 119.950 0.012 0.000 2.427 201 F HA 0.487 5.014 4.527 -0.001 0.000 0.346 201 F C 1.115 176.976 175.800 0.101 0.000 1.120 201 F CA -0.770 57.265 58.000 0.058 0.000 1.033 201 F CB 2.037 41.087 39.000 0.084 0.000 1.126 201 F HN 0.465 nan 8.300 nan 0.000 0.462 202 S N 1.308 117.157 115.700 0.249 0.000 2.584 202 S HA 0.027 4.496 4.470 -0.001 0.000 0.270 202 S C 1.257 175.978 174.600 0.202 0.000 1.346 202 S CA -0.345 57.981 58.200 0.209 0.000 1.018 202 S CB 1.019 64.313 63.200 0.157 0.000 0.899 202 S HN 0.875 nan 8.310 nan 0.000 0.542 203 E N 0.645 120.943 120.200 0.163 0.000 2.130 203 E HA -0.314 4.035 4.350 -0.001 0.000 0.196 203 E C 2.054 178.733 176.600 0.133 0.000 0.998 203 E CA 1.600 58.081 56.400 0.135 0.000 0.806 203 E CB -0.251 29.509 29.700 0.101 0.000 0.738 203 E HN 0.874 nan 8.360 nan 0.000 0.459 204 Q N 0.332 120.205 119.800 0.121 0.000 2.084 204 Q HA -0.266 4.073 4.340 -0.001 0.000 0.202 204 Q C 2.286 178.385 176.000 0.165 0.000 0.978 204 Q CA 1.898 57.771 55.803 0.117 0.000 0.844 204 Q CB -0.087 28.699 28.738 0.080 0.000 0.898 204 Q HN 0.363 nan 8.270 nan 0.000 0.426 205 Q N -0.074 119.834 119.800 0.180 0.000 2.079 205 Q HA -0.151 4.189 4.340 -0.001 0.000 0.200 205 Q C 2.136 178.328 176.000 0.319 0.000 0.974 205 Q CA 1.246 57.201 55.803 0.252 0.000 0.840 205 Q CB -0.020 28.876 28.738 0.264 0.000 0.898 205 Q HN 0.479 nan 8.270 nan 0.000 0.430 206 L N 0.251 121.611 121.223 0.228 0.000 2.093 206 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 206 L C 2.552 179.502 176.870 0.134 0.000 1.085 206 L CA 1.195 56.125 54.840 0.151 0.000 0.755 206 L CB -0.339 41.790 42.059 0.116 0.000 0.904 206 L HN 0.294 nan 8.230 nan 0.000 0.435 207 Q N -1.125 118.768 119.800 0.155 0.000 2.124 207 Q HA -0.263 4.076 4.340 -0.001 0.000 0.202 207 Q C 2.017 178.112 176.000 0.159 0.000 0.977 207 Q CA 2.071 57.953 55.803 0.132 0.000 0.850 207 Q CB -0.272 28.541 28.738 0.124 0.000 0.901 207 Q HN 0.598 nan 8.270 nan 0.000 0.429 208 W N 1.084 122.393 121.300 0.016 0.000 2.379 208 W HA -0.202 4.458 4.660 -0.001 0.000 0.307 208 W C 1.785 178.287 176.519 -0.028 0.000 1.200 208 W CA 0.994 58.340 57.345 0.002 0.000 1.297 208 W CB -0.389 29.080 29.460 0.015 0.000 1.140 208 W HN 0.147 nan 8.180 nan 0.000 0.507 209 L N 1.558 122.745 121.223 -0.059 0.000 2.012 209 L HA -0.224 4.115 4.340 -0.001 0.000 0.210 209 L C 2.018 178.679 176.870 -0.349 0.000 1.073 209 L CA 2.879 57.496 54.840 -0.371 0.000 0.748 209 L CB -1.531 40.462 42.059 -0.110 0.000 0.891 209 L HN 0.147 nan 8.230 nan 0.000 0.431 210 D N -0.823 119.480 120.400 -0.162 0.000 2.123 210 D HA -0.196 4.443 4.640 -0.001 0.000 0.196 210 D C 2.082 178.256 176.300 -0.209 0.000 0.992 210 D CA 1.472 55.400 54.000 -0.121 0.000 0.833 210 D CB -0.047 40.780 40.800 0.046 0.000 0.954 210 D HN 0.502 nan 8.370 nan 0.000 0.455 211 A N -0.259 122.455 122.820 -0.177 0.000 1.873 211 A HA -0.092 4.227 4.320 -0.001 0.000 0.215 211 A C 2.516 179.935 177.584 -0.276 0.000 1.186 211 A CA 1.501 53.440 52.037 -0.162 0.000 0.616 211 A CB -0.872 18.075 19.000 -0.088 0.000 0.823 211 A HN 0.199 nan 8.150 nan 0.000 0.442 212 V N 0.350 119.990 119.914 -0.458 0.000 2.282 212 V HA -0.298 3.821 4.120 -0.001 0.000 0.249 212 V C 2.575 178.417 176.094 -0.420 0.000 1.057 212 V CA 2.150 64.154 62.300 -0.494 0.000 1.032 212 V CB -0.808 30.554 31.823 -0.768 0.000 0.645 212 V HN 0.576 nan 8.190 nan 0.000 0.447 213 L N -0.653 120.248 121.223 -0.537 0.000 2.093 213 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 213 L C 2.607 179.133 176.870 -0.572 0.000 1.085 213 L CA 1.725 56.170 54.840 -0.659 0.000 0.755 213 L CB -1.016 40.422 42.059 -1.035 0.000 0.904 213 L HN 0.349 nan 8.230 nan 0.000 0.435 214 T N 0.474 114.765 114.554 -0.438 0.000 2.684 214 T HA -0.155 4.194 4.350 -0.001 0.000 0.267 214 T C 1.988 176.694 174.700 0.010 0.000 1.036 214 T CA 1.236 63.312 62.100 -0.041 0.000 1.148 214 T CB -0.183 68.737 68.868 0.087 0.000 0.863 214 T HN 0.197 nan 8.240 nan 0.000 0.436 215 L N 0.648 121.838 121.223 -0.055 0.000 2.056 215 L HA -0.073 4.266 4.340 -0.001 0.000 0.207 215 L C 2.878 179.714 176.870 -0.057 0.000 1.078 215 L CA 1.009 55.839 54.840 -0.016 0.000 0.749 215 L CB -0.701 41.320 42.059 -0.064 0.000 0.901 215 L HN 0.245 nan 8.230 nan 0.000 0.433 216 S N -0.172 115.441 115.700 -0.145 0.000 2.383 216 S HA -0.187 4.282 4.470 -0.001 0.000 0.229 216 S C 1.489 175.996 174.600 -0.156 0.000 1.030 216 S CA 1.379 59.480 58.200 -0.165 0.000 1.002 216 S CB -0.291 62.780 63.200 -0.215 0.000 0.829 216 S HN 0.436 nan 8.310 nan 0.000 0.467 217 D N 0.816 121.114 120.400 -0.170 0.000 2.106 217 D HA -0.121 4.518 4.640 -0.001 0.000 0.191 217 D C 1.761 177.911 176.300 -0.250 0.000 0.997 217 D CA 1.229 55.095 54.000 -0.224 0.000 0.834 217 D CB -0.518 40.108 40.800 -0.291 0.000 0.956 217 D HN 0.476 nan 8.370 nan 0.000 0.448 218 H N 0.331 119.367 119.070 -0.057 0.000 2.495 218 H HA 0.076 4.631 4.556 -0.001 0.000 0.287 218 H C 1.509 176.798 175.328 -0.064 0.000 1.033 218 H CA 0.745 56.762 56.048 -0.052 0.000 1.307 218 H CB 0.256 29.993 29.762 -0.043 0.000 1.401 218 H HN 0.211 nan 8.280 nan 0.000 0.555 219 K N 0.764 121.169 120.400 0.009 0.000 2.444 219 K HA 0.007 4.326 4.320 -0.001 0.000 0.193 219 K C 0.235 176.782 176.600 -0.088 0.000 1.024 219 K CA -0.045 56.218 56.287 -0.041 0.000 1.077 219 K CB 0.414 32.877 32.500 -0.062 0.000 0.833 219 K HN 0.203 nan 8.250 nan 0.000 0.517 220 Q N 0.893 120.630 119.800 -0.106 0.000 2.453 220 Q HA -0.213 4.126 4.340 -0.001 0.000 0.294 220 Q C -1.045 174.831 176.000 -0.207 0.000 1.295 220 Q CA 0.718 56.437 55.803 -0.141 0.000 0.853 220 Q CB -1.471 27.202 28.738 -0.109 0.000 1.193 220 Q HN 0.443 nan 8.270 nan 0.000 0.461 221 E N 0.463 120.530 120.200 -0.222 0.000 2.349 221 E HA 0.317 4.667 4.350 -0.001 0.000 0.262 221 E C 0.025 176.425 176.600 -0.334 0.000 1.088 221 E CA -0.694 55.524 56.400 -0.303 0.000 0.899 221 E CB 0.790 30.344 29.700 -0.243 0.000 1.044 221 E HN 0.066 nan 8.360 nan 0.000 0.420 222 R N 1.265 121.495 120.500 -0.450 0.000 2.294 222 R HA 0.372 4.712 4.340 -0.001 0.000 0.319 222 R C -0.969 175.237 176.300 -0.157 0.000 0.984 222 R CA -0.654 55.238 56.100 -0.347 0.000 0.861 222 R CB 1.131 31.145 30.300 -0.478 0.000 1.104 222 R HN 0.242 nan 8.270 nan 0.000 0.451 223 V N 4.998 124.823 119.914 -0.149 0.000 2.417 223 V HA 0.395 4.514 4.120 -0.001 0.000 0.291 223 V C -0.222 175.769 176.094 -0.173 0.000 1.024 223 V CA -0.906 61.308 62.300 -0.144 0.000 0.861 223 V CB 1.678 33.382 31.823 -0.199 0.000 0.985 223 V HN 0.467 nan 8.190 nan 0.000 0.436 224 L N 6.176 127.267 121.223 -0.220 0.000 2.307 224 L HA 0.613 4.952 4.340 -0.001 0.000 0.284 224 L C -0.345 176.118 176.870 -0.678 0.000 1.023 224 L CA 0.099 54.644 54.840 -0.492 0.000 0.810 224 L CB 1.468 43.139 42.059 -0.647 0.000 1.231 224 L HN 0.454 nan 8.230 nan 0.000 0.423 225 I N 2.901 122.984 120.570 -0.811 0.000 2.433 225 I HA 0.468 4.638 4.170 -0.001 0.000 0.292 225 I C -1.011 174.443 176.117 -1.105 0.000 1.001 225 I CA -0.370 60.499 61.300 -0.718 0.000 1.119 225 I CB 1.516 39.248 38.000 -0.447 0.000 1.289 225 I HN 0.325 nan 8.210 nan 0.000 0.438 226 F N 3.739 123.366 119.950 -0.539 0.000 2.507 226 F HA 0.620 5.147 4.527 -0.001 0.000 0.325 226 F C 0.233 175.840 175.800 -0.322 0.000 1.116 226 F CA -0.603 57.134 58.000 -0.438 0.000 0.930 226 F CB 2.145 40.970 39.000 -0.291 0.000 1.146 226 F HN 0.328 nan 8.300 nan 0.000 0.447 227 S N 0.676 116.328 115.700 -0.080 0.000 2.541 227 S HA 0.269 4.738 4.470 -0.001 0.000 0.271 227 S C 0.160 174.935 174.600 0.292 0.000 1.133 227 S CA -0.474 57.821 58.200 0.159 0.000 0.876 227 S CB 0.847 64.183 63.200 0.225 0.000 1.105 227 S HN 0.793 nan 8.310 nan 0.000 0.470 228 H N 3.570 122.818 119.070 0.297 0.000 2.387 228 H HA 0.305 4.860 4.556 -0.001 0.000 0.299 228 H C 0.284 175.781 175.328 0.282 0.000 1.090 228 H CA 1.798 58.035 56.048 0.315 0.000 1.332 228 H CB 0.035 30.032 29.762 0.392 0.000 1.386 228 H HN 0.470 nan 8.280 nan 0.000 0.516 229 L N 2.886 124.232 121.223 0.205 0.000 2.307 229 L HA 0.322 4.662 4.340 -0.001 0.000 0.282 229 L C -2.066 175.008 176.870 0.340 0.000 1.051 229 L CA -2.306 52.605 54.840 0.119 0.000 0.804 229 L CB 1.581 43.612 42.059 -0.047 0.000 1.197 229 L HN 0.174 nan 8.230 nan 0.000 0.431 230 P HA 0.040 nan 4.420 nan 0.000 0.274 230 P C 0.224 177.640 177.300 0.194 0.000 1.237 230 P CA -0.189 63.112 63.100 0.336 0.000 0.793 230 P CB 1.566 33.398 31.700 0.220 0.000 0.977 231 V N -3.396 116.536 119.914 0.031 0.000 3.485 231 V HA 0.266 4.385 4.120 -0.001 0.000 0.280 231 V C 0.628 176.659 176.094 -0.105 0.000 1.495 231 V CA 0.415 62.672 62.300 -0.073 0.000 1.018 231 V CB -0.818 30.835 31.823 -0.283 0.000 0.818 231 V HN 0.518 nan 8.190 nan 0.000 0.436 232 H N 2.265 121.175 119.070 -0.266 0.000 2.519 232 H HA 0.476 5.031 4.556 -0.001 0.000 0.316 232 H C -2.293 172.919 175.328 -0.193 0.000 1.065 232 H CA -1.978 53.865 56.048 -0.340 0.000 1.264 232 H CB 2.439 31.724 29.762 -0.794 0.000 1.413 232 H HN 0.071 nan 8.280 nan 0.000 0.465 233 P HA -0.108 nan 4.420 nan 0.000 0.221 233 P C 0.969 178.331 177.300 0.104 0.000 1.145 233 P CA 1.010 64.118 63.100 0.014 0.000 0.795 233 P CB 0.195 31.880 31.700 -0.025 0.000 0.775 234 C N -1.773 117.670 119.300 0.238 0.000 2.626 234 C HA 0.392 4.851 4.460 -0.001 0.000 0.266 234 C C 2.122 177.098 174.990 -0.023 0.000 1.317 234 C CA 0.616 59.657 59.018 0.038 0.000 1.716 234 C CB -1.727 25.978 27.740 -0.058 0.000 1.819 234 C HN 0.222 nan 8.230 nan 0.000 0.578 235 A N -0.610 122.215 122.820 0.010 0.000 2.469 235 A HA 0.762 5.081 4.320 -0.001 0.000 0.245 235 A C 0.602 178.226 177.584 0.067 0.000 1.221 235 A CA 0.732 52.791 52.037 0.037 0.000 0.946 235 A CB 0.110 19.159 19.000 0.082 0.000 1.049 235 A HN 0.529 nan 8.150 nan 0.000 0.529 236 A N -0.721 122.130 122.820 0.051 0.000 2.601 236 A HA 0.507 4.826 4.320 -0.001 0.000 0.291 236 A C -1.483 176.119 177.584 0.029 0.000 1.075 236 A CA -0.453 51.616 52.037 0.053 0.000 0.671 236 A CB 0.375 19.420 19.000 0.075 0.000 1.277 236 A HN 0.101 nan 8.150 nan 0.000 0.417 237 D N 0.908 121.328 120.400 0.034 0.000 2.443 237 D HA 0.161 4.801 4.640 -0.001 0.000 0.239 237 D C -1.343 174.963 176.300 0.009 0.000 1.136 237 D CA -1.002 53.013 54.000 0.026 0.000 0.879 237 D CB 1.173 41.995 40.800 0.036 0.000 1.195 237 D HN 0.104 nan 8.370 nan 0.000 0.443 238 P HA -0.119 nan 4.420 nan 0.000 0.217 238 P C 1.579 178.857 177.300 -0.036 0.000 1.148 238 P CA 0.700 63.766 63.100 -0.057 0.000 0.828 238 P CB 0.128 31.803 31.700 -0.042 0.000 0.783 239 I N -1.496 119.093 120.570 0.032 0.000 2.756 239 I HA -0.189 3.980 4.170 -0.001 0.000 0.262 239 I C 0.892 177.104 176.117 0.159 0.000 1.225 239 I CA 1.038 62.389 61.300 0.086 0.000 1.472 239 I CB 0.032 38.135 38.000 0.171 0.000 1.094 239 I HN -0.021 nan 8.210 nan 0.000 0.454 240 C N 0.340 119.728 119.300 0.146 0.000 2.791 240 C HA 0.293 4.752 4.460 -0.001 0.000 0.270 240 C C 1.006 176.117 174.990 0.201 0.000 1.257 240 C CA -0.674 58.512 59.018 0.280 0.000 1.699 240 C CB -1.263 26.598 27.740 0.201 0.000 1.904 240 C HN 0.195 nan 8.230 nan 0.000 0.603 241 L N 1.518 122.748 121.223 0.012 0.000 2.417 241 L HA 0.421 4.760 4.340 -0.001 0.000 0.268 241 L C 0.920 177.737 176.870 -0.089 0.000 1.158 241 L CA -0.202 54.587 54.840 -0.085 0.000 0.819 241 L CB 0.333 42.188 42.059 -0.340 0.000 1.112 241 L HN 0.196 nan 8.230 nan 0.000 0.458 242 A N 1.908 124.708 122.820 -0.034 0.000 2.555 242 A HA -0.064 4.256 4.320 -0.001 0.000 0.233 242 A C 0.635 178.214 177.584 -0.009 0.000 1.060 242 A CA -0.055 51.930 52.037 -0.086 0.000 0.759 242 A CB -0.012 19.073 19.000 0.141 0.000 0.995 242 A HN 0.794 nan 8.150 nan 0.000 0.506 243 W N 1.149 122.283 121.300 -0.277 0.000 2.318 243 W HA -0.160 4.500 4.660 -0.001 0.000 0.313 243 W C 1.401 177.830 176.519 -0.149 0.000 1.221 243 W CA 1.846 58.964 57.345 -0.378 0.000 1.266 243 W CB -0.749 28.598 29.460 -0.189 0.000 1.150 243 W HN 0.899 nan 8.180 nan 0.000 0.496 244 N N 0.193 119.042 118.700 0.249 0.000 2.671 244 N HA -0.022 4.718 4.740 -0.001 0.000 0.303 244 N C 0.753 176.342 175.510 0.133 0.000 1.351 244 N CA 0.323 53.486 53.050 0.188 0.000 0.991 244 N CB -1.630 36.991 38.487 0.222 0.000 1.307 244 N HN 0.432 nan 8.380 nan 0.000 0.512 245 H N -1.034 118.068 119.070 0.053 0.000 2.387 245 H HA -0.071 4.484 4.556 -0.001 0.000 0.299 245 H C 1.493 176.781 175.328 -0.066 0.000 1.099 245 H CA 1.600 57.649 56.048 0.002 0.000 1.315 245 H CB 0.090 29.816 29.762 -0.061 0.000 1.380 245 H HN 0.316 nan 8.280 nan 0.000 0.513 246 E N 1.160 120.896 120.200 -0.772 0.000 2.150 246 E HA -0.056 4.294 4.350 -0.001 0.000 0.193 246 E C 2.370 178.830 176.600 -0.234 0.000 0.985 246 E CA 1.145 57.228 56.400 -0.528 0.000 0.814 246 E CB -0.488 28.910 29.700 -0.504 0.000 0.752 246 E HN 0.607 nan 8.360 nan 0.000 0.466 247 A N -0.164 122.574 122.820 -0.138 0.000 1.933 247 A HA -0.132 4.188 4.320 -0.001 0.000 0.218 247 A C 2.400 179.944 177.584 -0.066 0.000 1.175 247 A CA 1.559 53.565 52.037 -0.051 0.000 0.628 247 A CB -0.598 18.421 19.000 0.031 0.000 0.814 247 A HN 0.190 nan 8.150 nan 0.000 0.444 248 V N 0.128 119.984 119.914 -0.097 0.000 2.307 248 V HA -0.239 3.881 4.120 -0.001 0.000 0.245 248 V C 2.540 178.540 176.094 -0.157 0.000 1.045 248 V CA 1.842 64.039 62.300 -0.172 0.000 1.024 248 V CB -0.866 30.780 31.823 -0.295 0.000 0.651 248 V HN 0.566 nan 8.190 nan 0.000 0.449 249 L N 0.077 121.195 121.223 -0.174 0.000 2.042 249 L HA -0.202 4.137 4.340 -0.001 0.000 0.210 249 L C 2.737 179.548 176.870 -0.098 0.000 1.076 249 L CA 1.886 56.637 54.840 -0.149 0.000 0.749 249 L CB -0.733 41.197 42.059 -0.215 0.000 0.893 249 L HN 0.383 nan 8.230 nan 0.000 0.432 250 S N -0.432 115.209 115.700 -0.099 0.000 2.370 250 S HA -0.154 4.315 4.470 -0.001 0.000 0.226 250 S C 1.960 176.532 174.600 -0.047 0.000 1.033 250 S CA 1.374 59.532 58.200 -0.071 0.000 1.011 250 S CB -0.120 63.041 63.200 -0.064 0.000 0.852 250 S HN 0.192 nan 8.310 nan 0.000 0.457 251 V N 2.204 122.101 119.914 -0.029 0.000 2.307 251 V HA -0.138 3.981 4.120 -0.001 0.000 0.245 251 V C 2.386 178.529 176.094 0.082 0.000 1.045 251 V CA 1.861 64.178 62.300 0.029 0.000 1.024 251 V CB -0.730 31.104 31.823 0.019 0.000 0.651 251 V HN 0.480 nan 8.190 nan 0.000 0.449 252 L N -0.444 120.794 121.223 0.026 0.000 2.042 252 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 252 L C 2.683 179.575 176.870 0.036 0.000 1.076 252 L CA 1.692 56.559 54.840 0.045 0.000 0.749 252 L CB -0.672 41.401 42.059 0.022 0.000 0.893 252 L HN 0.236 nan 8.230 nan 0.000 0.432 253 R N -0.575 119.922 120.500 -0.004 0.000 2.237 253 R HA -0.051 4.288 4.340 -0.001 0.000 0.219 253 R C 2.192 178.441 176.300 -0.086 0.000 1.080 253 R CA 0.859 56.942 56.100 -0.027 0.000 0.995 253 R CB -0.180 30.101 30.300 -0.032 0.000 0.875 253 R HN 0.219 nan 8.270 nan 0.000 0.462 254 S N -0.414 115.192 115.700 -0.156 0.000 2.562 254 S HA 0.030 4.499 4.470 -0.001 0.000 0.221 254 S C -0.006 174.242 174.600 -0.587 0.000 0.975 254 S CA 0.413 58.389 58.200 -0.372 0.000 0.918 254 S CB 0.077 62.982 63.200 -0.492 0.000 0.772 254 S HN 0.304 nan 8.310 nan 0.000 0.531 255 H N 0.733 119.758 119.070 -0.075 0.000 2.823 255 H HA 0.273 4.828 4.556 -0.001 0.000 0.332 255 H C 0.166 175.435 175.328 -0.098 0.000 0.980 255 H CA -0.457 55.531 56.048 -0.099 0.000 1.286 255 H CB 0.990 30.684 29.762 -0.113 0.000 1.541 255 H HN 0.170 nan 8.280 nan 0.000 0.521 256 Q N 1.260 121.054 119.800 -0.011 0.000 2.364 256 Q HA -0.078 4.261 4.340 -0.001 0.000 0.207 256 Q C 1.636 177.598 176.000 -0.063 0.000 0.970 256 Q CA 1.207 56.985 55.803 -0.042 0.000 0.888 256 Q CB 0.342 29.043 28.738 -0.062 0.000 0.951 256 Q HN 0.597 nan 8.270 nan 0.000 0.469 257 S N -0.518 115.140 115.700 -0.071 0.000 2.481 257 S HA -0.010 4.459 4.470 -0.001 0.000 0.231 257 S C 1.016 175.537 174.600 -0.132 0.000 0.996 257 S CA -0.096 58.026 58.200 -0.129 0.000 0.942 257 S CB -0.229 62.875 63.200 -0.160 0.000 0.768 257 S HN 0.006 nan 8.310 nan 0.000 0.520 258 V N 3.054 122.914 119.914 -0.089 0.000 2.485 258 V HA 0.126 4.245 4.120 -0.001 0.000 0.287 258 V C 1.179 177.217 176.094 -0.094 0.000 1.022 258 V CA -0.064 62.179 62.300 -0.095 0.000 1.067 258 V CB 0.755 32.545 31.823 -0.054 0.000 0.967 258 V HN 0.423 nan 8.190 nan 0.000 0.479 259 L N 6.757 127.913 121.223 -0.113 0.000 2.262 259 L HA 0.333 4.672 4.340 -0.001 0.000 0.197 259 L C 0.847 177.672 176.870 -0.074 0.000 1.073 259 L CA 1.364 56.159 54.840 -0.076 0.000 0.800 259 L CB 0.509 42.534 42.059 -0.058 0.000 0.987 259 L HN 0.877 nan 8.230 nan 0.000 0.470 260 C N -3.281 115.932 119.300 -0.144 0.000 3.239 260 C HA 0.572 5.032 4.460 -0.001 0.000 0.317 260 C C -0.742 174.086 174.990 -0.270 0.000 1.310 260 C CA -1.483 57.423 59.018 -0.187 0.000 1.371 260 C CB 0.415 28.072 27.740 -0.138 0.000 1.714 260 C HN 0.327 nan 8.230 nan 0.000 0.473 261 F N 1.781 121.454 119.950 -0.462 0.000 2.460 261 F HA 0.820 5.346 4.527 -0.001 0.000 0.341 261 F C -0.686 174.949 175.800 -0.274 0.000 1.130 261 F CA -0.831 56.919 58.000 -0.416 0.000 0.962 261 F CB 0.806 39.526 39.000 -0.467 0.000 1.171 261 F HN 0.633 nan 8.300 nan 0.000 0.436 262 I N 5.886 126.122 120.570 -0.557 0.000 2.406 262 I HA 0.744 4.913 4.170 -0.001 0.000 0.290 262 I C -0.429 175.606 176.117 -0.136 0.000 0.999 262 I CA -0.569 60.586 61.300 -0.241 0.000 1.124 262 I CB 1.635 39.462 38.000 -0.287 0.000 1.289 262 I HN 0.720 nan 8.210 nan 0.000 0.441 263 A N 4.040 126.917 122.820 0.095 0.000 2.532 263 A HA 0.953 5.273 4.320 -0.001 0.000 0.290 263 A C -0.253 177.437 177.584 0.177 0.000 1.143 263 A CA -0.289 51.845 52.037 0.162 0.000 0.728 263 A CB 1.503 20.674 19.000 0.284 0.000 1.317 263 A HN 0.747 nan 8.150 nan 0.000 0.414 264 G N -1.940 106.945 108.800 0.142 0.000 3.341 264 G HA2 0.482 4.441 3.960 -0.001 0.000 0.177 264 G HA3 0.482 4.441 3.960 -0.001 0.000 0.177 264 G C 0.424 175.362 174.900 0.063 0.000 1.236 264 G CA 1.100 46.284 45.100 0.140 0.000 0.888 264 G HN 1.931 nan 8.290 nan 0.000 0.644 265 H N -1.176 117.801 119.070 -0.154 0.000 4.844 265 H HA -0.211 4.344 4.556 -0.002 0.000 0.071 265 H C 0.251 175.538 175.328 -0.069 0.000 0.589 265 H CA 1.817 57.768 56.048 -0.162 0.000 1.006 265 H CB -1.235 28.351 29.762 -0.294 0.000 0.443 265 H HN 0.518 nan 8.280 nan 0.000 0.779 266 D N 0.428 120.829 120.400 0.003 0.000 2.374 266 D HA 0.108 4.747 4.640 -0.001 0.000 0.240 266 D C 0.891 177.221 176.300 0.049 0.000 1.229 266 D CA 0.297 54.258 54.000 -0.065 0.000 0.895 266 D CB -0.127 40.694 40.800 0.035 0.000 1.046 266 D HN 0.706 nan 8.370 nan 0.000 0.498 267 H N 1.629 120.713 119.070 0.024 0.000 2.521 267 H HA -0.072 4.484 4.556 -0.001 0.000 0.286 267 H C 0.713 176.074 175.328 0.055 0.000 1.034 267 H CA 0.376 56.453 56.048 0.049 0.000 1.278 267 H CB 0.664 30.447 29.762 0.035 0.000 1.386 267 H HN 0.366 nan 8.280 nan 0.000 0.567 268 D N 0.059 120.547 120.400 0.146 0.000 2.312 268 D HA 0.049 4.688 4.640 -0.001 0.000 0.211 268 D C 1.375 177.733 176.300 0.096 0.000 0.964 268 D CA 1.042 55.105 54.000 0.105 0.000 0.877 268 D CB -0.132 40.712 40.800 0.073 0.000 0.924 268 D HN 0.539 nan 8.370 nan 0.000 0.515 269 G N -0.920 107.944 108.800 0.106 0.000 2.860 269 G HA2 0.268 4.227 3.960 -0.001 0.000 0.553 269 G HA3 0.268 4.227 3.960 -0.001 0.000 0.553 269 G C 0.184 175.133 174.900 0.081 0.000 1.439 269 G CA -0.439 44.721 45.100 0.100 0.000 0.879 269 G HN 0.700 nan 8.290 nan 0.000 0.545 270 G N -0.810 108.039 108.800 0.081 0.000 2.466 270 G HA2 0.988 4.947 3.960 -0.001 0.000 0.291 270 G HA3 0.988 4.947 3.960 -0.001 0.000 0.291 270 G C -0.914 174.028 174.900 0.069 0.000 1.460 270 G CA 0.368 45.508 45.100 0.066 0.000 0.791 270 G HN 2.038 nan 8.290 nan 0.000 0.505 271 R N -1.956 118.574 120.500 0.049 0.000 2.664 271 R HA 0.769 5.108 4.340 -0.001 0.000 0.260 271 R C -0.789 175.517 176.300 0.010 0.000 1.062 271 R CA -0.583 55.545 56.100 0.048 0.000 0.902 271 R CB 1.038 31.366 30.300 0.046 0.000 1.258 271 R HN 1.860 nan 8.270 nan 0.000 0.465 272 C N -1.305 117.993 119.300 -0.003 0.000 3.292 272 C HA 0.690 5.149 4.460 -0.001 0.000 0.338 272 C C -0.818 174.145 174.990 -0.045 0.000 1.323 272 C CA -0.732 58.247 59.018 -0.065 0.000 1.232 272 C CB 1.610 29.241 27.740 -0.183 0.000 1.517 272 C HN 0.884 nan 8.230 nan 0.000 0.470 273 T N 1.821 116.343 114.554 -0.052 0.000 2.767 273 T HA 0.486 4.835 4.350 -0.001 0.000 0.284 273 T C -0.398 174.276 174.700 -0.044 0.000 0.973 273 T CA 0.315 62.411 62.100 -0.006 0.000 0.996 273 T CB 1.109 69.983 68.868 0.010 0.000 0.927 273 T HN 0.911 nan 8.240 nan 0.000 0.456 274 D N 1.340 121.760 120.400 0.033 0.000 2.360 274 D HA 0.117 4.756 4.640 -0.001 0.000 0.242 274 D C 1.569 177.912 176.300 0.072 0.000 1.184 274 D CA 0.059 54.108 54.000 0.081 0.000 0.930 274 D CB 0.814 41.755 40.800 0.236 0.000 1.161 274 D HN 0.421 nan 8.370 nan 0.000 0.447 275 S N 0.343 116.092 115.700 0.081 0.000 2.419 275 S HA -0.242 4.228 4.470 -0.001 0.000 0.235 275 S C 1.896 176.519 174.600 0.038 0.000 1.019 275 S CA 1.246 59.474 58.200 0.048 0.000 0.982 275 S CB -0.720 62.504 63.200 0.040 0.000 0.789 275 S HN 0.497 nan 8.310 nan 0.000 0.490 276 S N 0.833 116.562 115.700 0.049 0.000 2.474 276 S HA 0.312 4.781 4.470 -0.001 0.000 0.235 276 S C 1.798 176.417 174.600 0.031 0.000 0.997 276 S CA 0.939 59.159 58.200 0.033 0.000 0.949 276 S CB -0.830 62.392 63.200 0.036 0.000 0.766 276 S HN 1.520 nan 8.310 nan 0.000 0.517 277 G N 0.630 109.456 108.800 0.043 0.000 2.213 277 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.226 277 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.226 277 G C 0.267 175.193 174.900 0.044 0.000 0.992 277 G CA -0.090 45.033 45.100 0.039 0.000 0.632 277 G HN 1.339 nan 8.290 nan 0.000 0.511 278 A N 0.128 122.979 122.820 0.050 0.000 2.477 278 A HA 0.606 4.925 4.320 -0.001 0.000 0.246 278 A C 0.451 178.057 177.584 0.037 0.000 1.078 278 A CA 1.145 53.196 52.037 0.023 0.000 0.770 278 A CB 0.538 19.546 19.000 0.013 0.000 1.011 278 A HN 0.980 nan 8.150 nan 0.000 0.494 279 Q N 1.688 121.474 119.800 -0.023 0.000 2.256 279 Q HA 0.301 4.640 4.340 -0.001 0.000 0.254 279 Q C -0.839 175.098 176.000 -0.106 0.000 0.916 279 Q CA 0.162 55.964 55.803 -0.002 0.000 0.932 279 Q CB 0.478 29.224 28.738 0.013 0.000 1.207 279 Q HN 0.782 nan 8.270 nan 0.000 0.426 280 H N 4.725 123.806 119.070 0.017 0.000 2.459 280 H HA 0.443 4.998 4.556 -0.001 0.000 0.332 280 H C -0.617 174.749 175.328 0.063 0.000 1.094 280 H CA -0.497 55.595 56.048 0.074 0.000 1.224 280 H CB 1.020 30.806 29.762 0.040 0.000 1.449 280 H HN 0.589 nan 8.280 nan 0.000 0.484 281 I N 2.616 123.282 120.570 0.160 0.000 2.447 281 I HA 0.127 4.296 4.170 -0.001 0.000 0.287 281 I C -0.184 176.025 176.117 0.153 0.000 1.023 281 I CA -0.433 60.939 61.300 0.119 0.000 1.083 281 I CB 2.072 40.111 38.000 0.065 0.000 1.245 281 I HN 0.404 nan 8.210 nan 0.000 0.434 282 T N 6.979 121.620 114.554 0.146 0.000 2.788 282 T HA 0.488 4.838 4.350 -0.001 0.000 0.296 282 T C -0.029 174.754 174.700 0.137 0.000 1.009 282 T CA -0.476 61.717 62.100 0.155 0.000 0.949 282 T CB 0.619 69.578 68.868 0.152 0.000 0.946 282 T HN 0.275 nan 8.240 nan 0.000 0.453 283 L N 3.240 124.554 121.223 0.153 0.000 2.410 283 L HA 0.256 4.596 4.340 -0.001 0.000 0.273 283 L C 0.780 177.747 176.870 0.161 0.000 1.152 283 L CA -0.689 54.243 54.840 0.153 0.000 0.855 283 L CB 0.334 42.502 42.059 0.182 0.000 1.129 283 L HN 0.547 nan 8.230 nan 0.000 0.463 284 E N 1.651 121.934 120.200 0.137 0.000 2.442 284 E HA 0.145 4.494 4.350 -0.001 0.000 0.262 284 E C 0.337 177.029 176.600 0.154 0.000 1.004 284 E CA 0.347 56.830 56.400 0.138 0.000 0.928 284 E CB 0.524 30.287 29.700 0.105 0.000 0.937 284 E HN 0.633 nan 8.360 nan 0.000 0.446 285 G N 1.124 110.015 108.800 0.151 0.000 2.356 285 G HA2 0.257 4.217 3.960 -0.001 0.000 0.298 285 G HA3 0.257 4.217 3.960 -0.001 0.000 0.298 285 G C 0.874 175.776 174.900 0.003 0.000 1.145 285 G CA -0.706 44.438 45.100 0.073 0.000 0.850 285 G HN 0.420 nan 8.290 nan 0.000 0.487 286 V N 3.394 123.327 119.914 0.031 0.000 2.392 286 V HA -0.193 3.926 4.120 -0.001 0.000 0.249 286 V C 2.689 178.762 176.094 -0.035 0.000 1.059 286 V CA 1.623 63.944 62.300 0.035 0.000 1.051 286 V CB -0.534 31.338 31.823 0.083 0.000 0.658 286 V HN 0.735 nan 8.190 nan 0.000 0.455 287 I N 0.365 120.857 120.570 -0.130 0.000 2.335 287 I HA -0.219 3.951 4.170 -0.001 0.000 0.251 287 I C 1.996 178.052 176.117 -0.101 0.000 1.129 287 I CA 1.759 62.955 61.300 -0.172 0.000 1.402 287 I CB -0.288 37.531 38.000 -0.303 0.000 1.069 287 I HN 0.387 nan 8.210 nan 0.000 0.424 288 E N -0.532 119.613 120.200 -0.092 0.000 2.444 288 E HA 0.102 4.452 4.350 -0.001 0.000 0.191 288 E C -0.144 176.545 176.600 0.149 0.000 1.041 288 E CA -0.052 56.388 56.400 0.066 0.000 0.883 288 E CB 0.108 29.843 29.700 0.058 0.000 1.024 288 E HN 0.346 nan 8.360 nan 0.000 0.470 289 T N 3.870 118.449 114.554 0.042 0.000 2.744 289 T HA 0.214 4.563 4.350 -0.001 0.000 0.291 289 T C -2.267 172.115 174.700 -0.530 0.000 0.957 289 T CA -1.571 60.448 62.100 -0.135 0.000 1.002 289 T CB 1.267 70.082 68.868 -0.088 0.000 0.919 289 T HN 0.022 nan 8.240 nan 0.000 0.468 290 P HA 0.253 nan 4.420 nan 0.000 0.274 290 P C -2.241 174.523 177.300 -0.893 0.000 1.246 290 P CA -1.769 60.464 63.100 -1.445 0.000 0.795 290 P CB 0.452 31.443 31.700 -1.182 0.000 1.006 291 P HA -0.148 nan 4.420 nan 0.000 0.221 291 P C 1.245 178.384 177.300 -0.269 0.000 1.145 291 P CA 1.472 64.355 63.100 -0.362 0.000 0.795 291 P CB -0.595 30.988 31.700 -0.195 0.000 0.775 292 H N -3.022 115.939 119.070 -0.182 0.000 2.547 292 H HA 0.280 4.835 4.556 -0.001 0.000 0.266 292 H C 0.666 175.939 175.328 -0.093 0.000 0.988 292 H CA 0.205 56.185 56.048 -0.113 0.000 1.147 292 H CB 0.073 29.786 29.762 -0.082 0.000 1.365 292 H HN 0.024 nan 8.280 nan 0.000 0.589 293 S N -0.756 114.766 115.700 -0.297 0.000 2.855 293 S HA 0.480 4.949 4.470 -0.001 0.000 0.308 293 S C -1.148 173.399 174.600 -0.088 0.000 1.077 293 S CA -0.543 57.570 58.200 -0.144 0.000 0.896 293 S CB 1.946 65.021 63.200 -0.208 0.000 1.339 293 S HN 0.509 nan 8.310 nan 0.000 0.602 294 H N -1.037 118.001 119.070 -0.054 0.000 2.967 294 H HA 0.650 5.205 4.556 -0.001 0.000 0.318 294 H C -1.764 173.587 175.328 0.038 0.000 1.375 294 H CA 0.044 56.101 56.048 0.015 0.000 1.132 294 H CB 1.576 31.391 29.762 0.088 0.000 1.848 294 H HN 0.843 nan 8.280 nan 0.000 0.524 295 A N 2.634 125.725 122.820 0.451 0.000 2.686 295 A HA 0.517 4.836 4.320 -0.001 0.000 0.299 295 A C -1.596 176.183 177.584 0.325 0.000 1.151 295 A CA -0.309 51.872 52.037 0.240 0.000 0.851 295 A CB -0.343 18.759 19.000 0.171 0.000 1.448 295 A HN 0.542 nan 8.150 nan 0.000 0.404 296 F N -0.303 119.626 119.950 -0.034 0.000 2.877 296 F HA 0.935 5.462 4.527 -0.000 0.000 0.319 296 F C -0.446 175.375 175.800 0.036 0.000 1.174 296 F CA -0.528 57.487 58.000 0.025 0.000 0.903 296 F CB 0.726 39.688 39.000 -0.063 0.000 1.357 296 F HN 1.047 nan 8.300 nan 0.000 0.472 297 A N 0.231 123.104 122.820 0.087 0.000 2.583 297 A HA 0.856 5.176 4.320 -0.001 0.000 0.289 297 A C -1.513 176.206 177.584 0.225 0.000 1.151 297 A CA -0.756 51.231 52.037 -0.084 0.000 0.695 297 A CB 1.563 20.544 19.000 -0.032 0.000 1.290 297 A HN 0.906 nan 8.150 nan 0.000 0.419 298 T N 0.807 115.389 114.554 0.047 0.000 2.848 298 T HA 0.699 5.048 4.350 -0.001 0.000 0.285 298 T C -0.333 174.183 174.700 -0.307 0.000 0.995 298 T CA 0.181 62.229 62.100 -0.087 0.000 0.970 298 T CB 1.562 70.446 68.868 0.026 0.000 0.976 298 T HN 1.444 nan 8.240 nan 0.000 0.441 299 A N 2.780 125.169 122.820 -0.717 0.000 2.330 299 A HA 0.799 5.118 4.320 -0.001 0.000 0.327 299 A C -1.523 175.637 177.584 -0.707 0.000 1.155 299 A CA -0.671 50.968 52.037 -0.663 0.000 0.803 299 A CB 0.630 19.023 19.000 -1.011 0.000 1.208 299 A HN 0.853 nan 8.150 nan 0.000 0.477 300 Y N 1.696 121.880 120.300 -0.193 0.000 2.326 300 Y HA 0.460 5.010 4.550 -0.001 0.000 0.331 300 Y C -0.232 175.571 175.900 -0.163 0.000 0.962 300 Y CA -0.383 57.589 58.100 -0.215 0.000 1.167 300 Y CB 1.735 40.073 38.460 -0.204 0.000 1.148 300 Y HN 0.498 nan 8.280 nan 0.000 0.463 301 L N 5.271 126.450 121.223 -0.073 0.000 2.255 301 L HA 0.403 4.742 4.340 -0.001 0.000 0.289 301 L C -0.772 176.023 176.870 -0.125 0.000 1.046 301 L CA -0.489 54.322 54.840 -0.049 0.000 0.816 301 L CB 0.199 42.025 42.059 -0.389 0.000 1.197 301 L HN 0.623 nan 8.230 nan 0.000 0.427 302 Y N 0.863 121.284 120.300 0.201 0.000 2.565 302 Y HA 0.190 4.739 4.550 -0.001 0.000 0.325 302 Y C 1.383 177.495 175.900 0.353 0.000 1.221 302 Y CA -0.674 57.539 58.100 0.189 0.000 1.316 302 Y CB 0.823 39.318 38.460 0.057 0.000 1.404 302 Y HN 0.484 nan 8.280 nan 0.000 0.527 303 E N 0.186 120.658 120.200 0.454 0.000 2.274 303 E HA -0.150 4.200 4.350 -0.001 0.000 0.194 303 E C 0.350 177.171 176.600 0.369 0.000 0.996 303 E CA 1.373 58.026 56.400 0.422 0.000 0.840 303 E CB 0.058 29.917 29.700 0.264 0.000 0.772 303 E HN 0.658 nan 8.360 nan 0.000 0.491 304 D N -0.405 120.030 120.400 0.058 0.000 2.500 304 D HA 0.005 4.644 4.640 -0.001 0.000 0.218 304 D C 0.763 176.537 176.300 -0.877 0.000 1.140 304 D CA -0.033 53.840 54.000 -0.212 0.000 0.830 304 D CB 0.357 41.107 40.800 -0.084 0.000 1.055 304 D HN 0.083 nan 8.370 nan 0.000 0.512 310 G N 1.770 110.494 108.800 -0.127 0.000 2.437 310 G HA2 0.729 4.688 3.960 -0.001 0.000 0.319 310 G HA3 0.729 4.688 3.960 -0.001 0.000 0.319 310 G C -0.667 174.063 174.900 -0.283 0.000 1.158 310 G CA -0.450 44.524 45.100 -0.210 0.000 0.899 310 G HN 0.221 nan 8.290 nan 0.000 0.502 311 R N -0.570 119.677 120.500 -0.422 0.000 2.670 311 R HA 0.706 5.045 4.340 -0.001 0.000 0.289 311 R C 0.944 177.159 176.300 -0.141 0.000 0.965 311 R CA 0.639 56.529 56.100 -0.350 0.000 0.899 311 R CB 1.451 31.356 30.300 -0.659 0.000 1.173 311 R HN 1.190 nan 8.270 nan 0.000 0.456 312 G N 1.890 110.672 108.800 -0.031 0.000 2.601 312 G HA2 -0.414 3.545 3.960 -0.001 0.000 0.306 312 G HA3 -0.414 3.545 3.960 -0.001 0.000 0.306 312 G C 0.779 175.692 174.900 0.022 0.000 1.172 312 G CA 0.536 45.661 45.100 0.042 0.000 0.966 312 G HN 0.590 nan 8.290 nan 0.000 0.542 313 R N 0.043 120.565 120.500 0.037 0.000 2.235 313 R HA 0.242 4.582 4.340 -0.001 0.000 0.213 313 R C 0.678 176.994 176.300 0.026 0.000 1.059 313 R CA 0.756 56.878 56.100 0.036 0.000 0.997 313 R CB 0.035 30.364 30.300 0.049 0.000 0.884 313 R HN 0.271 nan 8.270 nan 0.000 0.462 314 V N 2.598 122.514 119.914 0.004 0.000 2.385 314 V HA 0.082 4.201 4.120 -0.001 0.000 0.269 314 V C 0.331 176.408 176.094 -0.028 0.000 1.043 314 V CA -0.392 61.905 62.300 -0.006 0.000 0.906 314 V CB 1.323 33.130 31.823 -0.027 0.000 0.995 314 V HN 0.073 nan 8.190 nan 0.000 0.467 315 E N 2.616 122.811 120.200 -0.007 0.000 2.349 315 E HA 0.226 4.576 4.350 -0.001 0.000 0.265 315 E C -0.487 176.104 176.600 -0.016 0.000 1.064 315 E CA -0.527 55.866 56.400 -0.013 0.000 0.886 315 E CB 1.045 30.746 29.700 0.001 0.000 1.036 315 E HN 0.605 nan 8.360 nan 0.000 0.413 316 D N 0.809 121.196 120.400 -0.021 0.000 2.362 316 D HA 0.210 4.849 4.640 -0.001 0.000 0.238 316 D C -0.299 176.001 176.300 0.001 0.000 1.212 316 D CA 0.095 54.087 54.000 -0.014 0.000 0.902 316 D CB 0.458 41.248 40.800 -0.017 0.000 1.180 316 D HN 0.030 nan 8.370 nan 0.000 0.445 317 L N 0.172 121.402 121.223 0.011 0.000 2.505 317 L HA 0.369 4.709 4.340 -0.001 0.000 0.259 317 L C -1.144 175.744 176.870 0.030 0.000 0.952 317 L CA -0.223 54.629 54.840 0.020 0.000 0.840 317 L CB 2.320 44.395 42.059 0.027 0.000 1.358 317 L HN 0.299 nan 8.230 nan 0.000 0.409 318 T N 5.393 119.962 114.554 0.025 0.000 2.824 318 T HA 0.687 5.037 4.350 -0.001 0.000 0.282 318 T C -0.448 174.274 174.700 0.037 0.000 0.993 318 T CA -0.127 61.990 62.100 0.028 0.000 0.967 318 T CB 1.030 69.895 68.868 -0.005 0.000 0.960 318 T HN 0.410 nan 8.240 nan 0.000 0.441 319 I N 2.894 123.504 120.570 0.066 0.000 2.355 319 I HA 0.287 4.457 4.170 -0.001 0.000 0.288 319 I C 0.422 176.578 176.117 0.065 0.000 0.999 319 I CA -0.675 60.680 61.300 0.092 0.000 1.163 319 I CB 1.453 39.550 38.000 0.161 0.000 1.316 319 I HN 0.483 nan 8.210 nan 0.000 0.454 320 T N 5.348 119.925 114.554 0.038 0.000 2.832 320 T HA 0.314 4.664 4.350 -0.001 0.000 0.296 320 T C -0.142 174.636 174.700 0.131 0.000 0.968 320 T CA -0.134 61.959 62.100 -0.011 0.000 1.107 320 T CB 0.181 69.040 68.868 -0.016 0.000 0.916 320 T HN 0.216 nan 8.240 nan 0.000 0.517 321 Y N 1.818 122.152 120.300 0.057 0.000 2.411 321 Y HA 0.237 4.786 4.550 -0.001 0.000 0.333 321 Y C 1.719 177.633 175.900 0.024 0.000 1.186 321 Y CA -1.229 56.901 58.100 0.049 0.000 1.381 321 Y CB 0.678 39.176 38.460 0.063 0.000 1.273 321 Y HN 0.718 nan 8.280 nan 0.000 0.546 322 S N 0.000 115.805 115.700 0.175 0.000 2.498 322 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 322 S CA 0.000 58.251 58.200 0.085 0.000 1.107 322 S CB 0.000 63.225 63.200 0.042 0.000 0.593 322 S HN 0.000 nan 8.310 nan 0.000 0.517