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 2vyn_1_A DATA FIRST_RESID 0 DATA SEQUENCE TIKVGINGFG RIGRIVFRAA QKRSDIEIVA INDLLDADYM AYMLKYDSTH DATA SEQUENCE GRFDGTVEVK DGHLIVNGKK IRVTAERDPA NLKWDEVGVD VVAEATGLFL DATA SEQUENCE TDETARKHIT AGAKKVVMTG PSKDNTPMFV KGANFDKYAG QDIVSNASXT DATA SEQUENCE TNCLAPLAKV INDNFGIIEG LMTTVHATTA TQKTVDGPSH KDWRGGRGAS DATA SEQUENCE QNIIPSSTGA AKAVGKVLPE LNGKLTGMAF RVPTPNVSVV DLTVRLEKAA DATA SEQUENCE TYEQIKAAVK AAAEGEMKGV LGYTEDDVVS TDFNGEVXTS VFDAKAGIAL DATA SEQUENCE NDNFVKLVSW YDNETGYSNK VLDLIAHISK 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 0 T HA 0.000 nan 4.350 nan 0.000 0.228 0 T C 0.000 174.675 174.700 -0.042 0.000 1.109 0 T CA 0.000 62.079 62.100 -0.034 0.000 1.349 0 T CB 0.000 68.849 68.868 -0.031 0.000 0.612 1 I N 2.061 122.600 120.570 -0.052 0.000 2.436 1 I HA 0.283 4.453 4.170 -0.000 0.000 0.289 1 I C 0.540 176.618 176.117 -0.064 0.000 1.083 1 I CA -0.370 60.892 61.300 -0.064 0.000 1.372 1 I CB 0.524 38.477 38.000 -0.078 0.000 1.408 1 I HN 0.456 nan 8.210 nan 0.000 0.516 2 K N 5.926 126.288 120.400 -0.064 0.000 2.262 2 K HA 0.500 4.820 4.320 -0.000 0.000 0.282 2 K C -0.908 175.636 176.600 -0.094 0.000 1.066 2 K CA -0.463 55.788 56.287 -0.059 0.000 0.901 2 K CB 1.511 33.989 32.500 -0.036 0.000 1.089 2 K HN 0.335 nan 8.250 nan 0.000 0.476 3 V N 2.187 122.045 119.914 -0.092 0.000 2.459 3 V HA 0.464 4.584 4.120 -0.000 0.000 0.295 3 V C 0.444 176.452 176.094 -0.143 0.000 1.029 3 V CA -0.947 61.269 62.300 -0.141 0.000 0.874 3 V CB 1.799 33.556 31.823 -0.110 0.000 0.985 3 V HN 0.903 nan 8.190 nan 0.000 0.438 4 G N 4.247 112.838 108.800 -0.349 0.000 2.343 4 G HA2 0.697 4.656 3.960 -0.000 0.000 0.319 4 G HA3 0.697 4.656 3.960 -0.000 0.000 0.319 4 G C -0.766 173.938 174.900 -0.327 0.000 1.126 4 G CA -0.539 44.302 45.100 -0.431 0.000 0.889 4 G HN 0.631 nan 8.290 nan 0.000 0.457 5 I N 2.039 122.626 120.570 0.028 0.000 2.321 5 I HA 0.154 4.324 4.170 -0.000 0.000 0.291 5 I C -0.372 175.909 176.117 0.273 0.000 0.998 5 I CA -0.794 60.584 61.300 0.130 0.000 1.227 5 I CB 1.688 39.840 38.000 0.254 0.000 1.368 5 I HN 0.292 nan 8.210 nan 0.000 0.466 6 N N 5.044 123.891 118.700 0.245 0.000 2.457 6 N HA 0.540 5.279 4.740 -0.000 0.000 0.250 6 N C -0.246 175.452 175.510 0.314 0.000 0.982 6 N CA 0.167 53.443 53.050 0.377 0.000 0.941 6 N CB 1.207 39.993 38.487 0.497 0.000 1.120 6 N HN 0.830 nan 8.380 nan 0.000 0.505 7 G N 3.041 112.020 108.800 0.298 0.000 3.081 7 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.603 7 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.603 7 G C -0.679 174.390 174.900 0.282 0.000 1.106 7 G CA -0.768 44.484 45.100 0.253 0.000 1.001 7 G HN 0.495 nan 8.290 nan 0.000 0.445 8 F N 3.811 123.801 119.950 0.066 0.000 2.894 8 F HA 0.530 5.057 4.527 -0.000 0.000 0.310 8 F C 1.166 176.968 175.800 0.003 0.000 1.204 8 F CA -0.161 57.850 58.000 0.020 0.000 1.290 8 F CB -0.133 38.848 39.000 -0.031 0.000 1.317 8 F HN 0.618 nan 8.300 nan 0.000 0.545 9 G N 0.965 109.761 108.800 -0.007 0.000 2.630 9 G HA2 0.157 4.116 3.960 -0.000 0.000 0.223 9 G HA3 0.157 4.116 3.960 -0.000 0.000 0.223 9 G C 1.036 175.875 174.900 -0.102 0.000 1.434 9 G CA -0.409 44.662 45.100 -0.047 0.000 1.057 9 G HN 0.122 nan 8.290 nan 0.000 0.570 10 R N -0.744 119.735 120.500 -0.036 0.000 2.094 10 R HA -0.079 4.261 4.340 -0.000 0.000 0.239 10 R C 2.428 178.736 176.300 0.012 0.000 1.137 10 R CA 0.924 57.017 56.100 -0.011 0.000 0.943 10 R CB -0.972 29.348 30.300 0.033 0.000 0.850 10 R HN 0.408 nan 8.270 nan 0.000 0.433 11 I N 0.002 120.602 120.570 0.050 0.000 2.202 11 I HA -0.099 4.071 4.170 -0.000 0.000 0.242 11 I C 2.469 178.637 176.117 0.086 0.000 1.091 11 I CA 1.494 62.856 61.300 0.103 0.000 1.368 11 I CB -1.905 36.188 38.000 0.155 0.000 1.058 11 I HN 0.214 nan 8.210 nan 0.000 0.410 12 G N 1.261 110.104 108.800 0.072 0.000 2.513 12 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.219 12 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.219 12 G C 1.874 176.793 174.900 0.031 0.000 1.160 12 G CA 0.622 45.790 45.100 0.114 0.000 0.767 12 G HN 0.349 nan 8.290 nan 0.000 0.571 13 R N -0.440 119.891 120.500 -0.281 0.000 2.115 13 R HA 0.094 4.434 4.340 -0.000 0.000 0.226 13 R C 2.404 178.672 176.300 -0.054 0.000 1.100 13 R CA 0.649 56.473 56.100 -0.460 0.000 0.980 13 R CB -0.198 29.644 30.300 -0.763 0.000 0.875 13 R HN 0.302 nan 8.270 nan 0.000 0.445 14 I N 0.379 120.942 120.570 -0.013 0.000 2.500 14 I HA -0.129 4.041 4.170 -0.000 0.000 0.252 14 I C 2.355 178.512 176.117 0.066 0.000 1.142 14 I CA 0.851 62.163 61.300 0.020 0.000 1.451 14 I CB -0.824 37.166 38.000 -0.018 0.000 1.093 14 I HN -0.100 nan 8.210 nan 0.000 0.430 15 V N 1.100 121.073 119.914 0.098 0.000 2.287 15 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 15 V C 2.425 178.597 176.094 0.130 0.000 1.053 15 V CA 1.992 64.353 62.300 0.102 0.000 1.027 15 V CB -0.785 31.106 31.823 0.114 0.000 0.646 15 V HN 0.271 nan 8.190 nan 0.000 0.447 16 F N 1.058 121.055 119.950 0.078 0.000 2.065 16 F HA -0.237 4.289 4.527 -0.000 0.000 0.298 16 F C 2.664 178.535 175.800 0.118 0.000 1.112 16 F CA 2.035 60.106 58.000 0.119 0.000 1.212 16 F CB -0.307 38.823 39.000 0.216 0.000 0.975 16 F HN -0.042 nan 8.300 nan 0.000 0.476 17 R N 0.049 120.748 120.500 0.332 0.000 2.096 17 R HA -0.198 4.142 4.340 -0.000 0.000 0.240 17 R C 2.381 178.729 176.300 0.080 0.000 1.139 17 R CA 1.440 57.708 56.100 0.279 0.000 0.952 17 R CB -0.995 29.459 30.300 0.255 0.000 0.854 17 R HN 0.426 nan 8.270 nan 0.000 0.436 18 A N 0.941 123.780 122.820 0.031 0.000 2.015 18 A HA -0.036 4.284 4.320 -0.000 0.000 0.219 18 A C 2.284 179.842 177.584 -0.045 0.000 1.163 18 A CA 1.450 53.481 52.037 -0.010 0.000 0.646 18 A CB -0.397 18.599 19.000 -0.007 0.000 0.806 18 A HN 0.406 nan 8.150 nan 0.000 0.448 19 A N -1.014 121.753 122.820 -0.088 0.000 2.015 19 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 19 A C 1.970 179.464 177.584 -0.151 0.000 1.163 19 A CA 1.401 53.356 52.037 -0.136 0.000 0.646 19 A CB -0.324 18.559 19.000 -0.195 0.000 0.806 19 A HN 0.453 nan 8.150 nan 0.000 0.448 20 Q N 0.203 119.910 119.800 -0.155 0.000 2.291 20 Q HA -0.087 4.253 4.340 -0.000 0.000 0.205 20 Q C 1.061 177.026 176.000 -0.060 0.000 0.970 20 Q CA 1.353 57.096 55.803 -0.100 0.000 0.876 20 Q CB -0.285 28.452 28.738 -0.001 0.000 0.935 20 Q HN 0.734 nan 8.270 nan 0.000 0.455 21 K N 0.180 120.548 120.400 -0.053 0.000 2.387 21 K HA 0.178 4.497 4.320 -0.000 0.000 0.198 21 K C 0.177 176.754 176.600 -0.039 0.000 1.022 21 K CA -0.030 56.231 56.287 -0.043 0.000 1.128 21 K CB 0.665 33.143 32.500 -0.037 0.000 0.853 21 K HN -0.028 nan 8.250 nan 0.000 0.523 22 R N 0.063 120.535 120.500 -0.047 0.000 2.711 22 R HA 0.165 4.505 4.340 -0.000 0.000 0.284 22 R C 0.712 176.987 176.300 -0.042 0.000 0.968 22 R CA -0.256 55.819 56.100 -0.041 0.000 0.924 22 R CB 1.626 31.899 30.300 -0.044 0.000 1.162 22 R HN 0.029 nan 8.270 nan 0.000 0.465 23 S N -0.455 115.225 115.700 -0.034 0.000 2.503 23 S HA -0.081 4.389 4.470 -0.000 0.000 0.215 23 S C 1.029 175.609 174.600 -0.033 0.000 1.003 23 S CA 0.270 58.451 58.200 -0.031 0.000 0.910 23 S CB 0.129 63.315 63.200 -0.024 0.000 0.790 23 S HN 0.745 nan 8.310 nan 0.000 0.514 24 D N 1.371 121.750 120.400 -0.035 0.000 2.323 24 D HA 0.112 4.752 4.640 -0.000 0.000 0.209 24 D C 0.454 176.726 176.300 -0.047 0.000 0.973 24 D CA 0.181 54.158 54.000 -0.038 0.000 0.874 24 D CB -0.032 40.747 40.800 -0.035 0.000 0.930 24 D HN 0.459 nan 8.370 nan 0.000 0.521 25 I N 0.916 121.454 120.570 -0.053 0.000 2.499 25 I HA 0.238 4.408 4.170 -0.000 0.000 0.288 25 I C -0.833 175.241 176.117 -0.072 0.000 1.048 25 I CA -0.898 60.363 61.300 -0.064 0.000 1.062 25 I CB 2.201 40.160 38.000 -0.069 0.000 1.238 25 I HN -0.074 nan 8.210 nan 0.000 0.426 26 E N 7.011 127.171 120.200 -0.068 0.000 2.248 26 E HA 0.522 4.872 4.350 -0.000 0.000 0.267 26 E C -1.306 175.259 176.600 -0.060 0.000 0.877 26 E CA -0.883 55.474 56.400 -0.071 0.000 0.759 26 E CB 2.336 32.010 29.700 -0.044 0.000 1.182 26 E HN 0.261 nan 8.360 nan 0.000 0.418 27 I N 4.217 124.744 120.570 -0.072 0.000 2.396 27 I HA -0.005 4.165 4.170 -0.000 0.000 0.289 27 I C 1.184 177.344 176.117 0.070 0.000 1.056 27 I CA -0.425 60.882 61.300 0.011 0.000 1.365 27 I CB 0.891 38.936 38.000 0.075 0.000 1.407 27 I HN 0.733 nan 8.210 nan 0.000 0.509 28 V N 3.333 123.289 119.914 0.069 0.000 3.621 28 V HA 0.666 4.786 4.120 -0.000 0.000 0.263 28 V C 0.601 176.765 176.094 0.116 0.000 1.272 28 V CA 0.400 62.747 62.300 0.078 0.000 1.080 28 V CB 0.340 32.194 31.823 0.052 0.000 0.816 28 V HN 0.750 nan 8.190 nan 0.000 0.451 29 A N -0.037 122.882 122.820 0.165 0.000 2.589 29 A HA 0.844 5.164 4.320 -0.000 0.000 0.296 29 A C -1.394 176.334 177.584 0.240 0.000 1.062 29 A CA -0.494 51.671 52.037 0.214 0.000 0.686 29 A CB 1.586 20.790 19.000 0.339 0.000 1.282 29 A HN 0.292 nan 8.150 nan 0.000 0.404 30 I N 1.419 122.064 120.570 0.125 0.000 2.533 30 I HA 0.393 4.563 4.170 -0.000 0.000 0.290 30 I C -0.563 175.581 176.117 0.045 0.000 1.056 30 I CA -0.530 60.798 61.300 0.047 0.000 1.057 30 I CB 2.509 40.311 38.000 -0.330 0.000 1.240 30 I HN 0.715 nan 8.210 nan 0.000 0.423 31 N N 4.264 123.058 118.700 0.157 0.000 2.284 31 N HA 0.524 5.264 4.740 -0.000 0.000 0.300 31 N C -1.421 174.173 175.510 0.141 0.000 1.047 31 N CA -0.254 52.857 53.050 0.102 0.000 0.821 31 N CB 1.890 40.437 38.487 0.100 0.000 1.337 31 N HN 0.672 nan 8.380 nan 0.000 0.482 32 D N 1.725 122.184 120.400 0.099 0.000 3.650 32 D HA 0.274 4.914 4.640 -0.000 0.000 0.341 32 D C -0.964 175.397 176.300 0.102 0.000 1.479 32 D CA -0.246 53.833 54.000 0.133 0.000 0.963 32 D CB 0.448 41.339 40.800 0.152 0.000 1.449 32 D HN 0.421 nan 8.370 nan 0.000 0.601 33 L N 1.477 122.765 121.223 0.108 0.000 3.154 33 L HA 0.435 4.775 4.340 -0.000 0.000 0.266 33 L C -0.567 176.368 176.870 0.108 0.000 1.300 33 L CA 0.002 54.900 54.840 0.097 0.000 1.028 33 L CB 0.254 42.373 42.059 0.099 0.000 1.412 33 L HN 0.079 nan 8.230 nan 0.000 0.564 34 L N -1.557 119.731 121.223 0.108 0.000 2.409 34 L HA 0.515 4.855 4.340 -0.000 0.000 0.262 34 L C -0.754 176.183 176.870 0.113 0.000 0.992 34 L CA -1.141 53.792 54.840 0.156 0.000 0.817 34 L CB 2.110 44.286 42.059 0.194 0.000 1.350 34 L HN -0.079 nan 8.230 nan 0.000 0.411 35 D N 0.806 121.289 120.400 0.139 0.000 2.400 35 D HA 0.127 4.767 4.640 -0.000 0.000 0.238 35 D C 0.898 177.249 176.300 0.084 0.000 1.157 35 D CA 0.251 54.306 54.000 0.091 0.000 0.889 35 D CB 1.367 42.219 40.800 0.086 0.000 1.199 35 D HN 0.678 nan 8.370 nan 0.000 0.436 36 A N 2.330 125.169 122.820 0.031 0.000 1.948 36 A HA -0.251 4.068 4.320 -0.000 0.000 0.220 36 A C 1.639 179.244 177.584 0.036 0.000 1.177 36 A CA 2.102 54.139 52.037 -0.001 0.000 0.636 36 A CB -0.470 18.518 19.000 -0.021 0.000 0.815 36 A HN 0.701 nan 8.150 nan 0.000 0.449 37 D N -1.997 118.446 120.400 0.071 0.000 2.178 37 D HA -0.207 4.433 4.640 -0.000 0.000 0.202 37 D C 1.715 178.146 176.300 0.217 0.000 0.974 37 D CA 1.384 55.447 54.000 0.104 0.000 0.841 37 D CB -0.705 40.138 40.800 0.071 0.000 0.953 37 D HN 0.463 nan 8.370 nan 0.000 0.478 38 Y N 1.011 121.353 120.300 0.071 0.000 2.263 38 Y HA 0.090 4.640 4.550 -0.000 0.000 0.292 38 Y C 2.383 178.400 175.900 0.195 0.000 1.130 38 Y CA 0.813 58.992 58.100 0.132 0.000 1.179 38 Y CB -0.399 38.115 38.460 0.091 0.000 0.998 38 Y HN -0.117 nan 8.280 nan 0.000 0.532 39 M N -0.737 118.928 119.600 0.109 0.000 2.108 39 M HA -0.226 4.254 4.480 -0.000 0.000 0.261 39 M C 2.424 178.767 176.300 0.072 0.000 1.066 39 M CA 1.745 57.066 55.300 0.034 0.000 1.107 39 M CB -0.613 31.891 32.600 -0.160 0.000 1.356 39 M HN 0.337 nan 8.290 nan 0.000 0.406 40 A N -0.284 122.567 122.820 0.052 0.000 1.883 40 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 40 A C 2.006 179.649 177.584 0.098 0.000 1.186 40 A CA 1.694 53.749 52.037 0.031 0.000 0.624 40 A CB -1.207 17.823 19.000 0.051 0.000 0.822 40 A HN 0.593 nan 8.150 nan 0.000 0.444 41 Y N 0.253 120.617 120.300 0.107 0.000 2.128 41 Y HA -0.235 4.315 4.550 -0.000 0.000 0.284 41 Y C 2.334 178.327 175.900 0.155 0.000 1.154 41 Y CA 2.260 60.482 58.100 0.203 0.000 1.149 41 Y CB -0.358 38.282 38.460 0.301 0.000 0.976 41 Y HN 0.287 nan 8.280 nan 0.000 0.505 42 M N -0.930 118.671 119.600 0.002 0.000 2.159 42 M HA -0.166 4.314 4.480 -0.000 0.000 0.263 42 M C 2.123 178.304 176.300 -0.200 0.000 1.063 42 M CA 1.577 56.772 55.300 -0.174 0.000 1.110 42 M CB -0.455 32.028 32.600 -0.195 0.000 1.374 42 M HN 0.432 nan 8.290 nan 0.000 0.411 43 L N 0.669 121.817 121.223 -0.125 0.000 2.027 43 L HA -0.149 4.191 4.340 -0.000 0.000 0.206 43 L C 2.240 178.988 176.870 -0.203 0.000 1.074 43 L CA 1.936 56.650 54.840 -0.211 0.000 0.745 43 L CB -0.537 41.357 42.059 -0.276 0.000 0.898 43 L HN 0.122 nan 8.230 nan 0.000 0.433 44 K N -1.407 118.857 120.400 -0.226 0.000 2.057 44 K HA -0.127 4.192 4.320 -0.000 0.000 0.207 44 K C -0.284 176.049 176.600 -0.445 0.000 1.049 44 K CA 1.198 57.289 56.287 -0.326 0.000 0.931 44 K CB -0.148 32.049 32.500 -0.505 0.000 0.714 44 K HN 0.210 nan 8.250 nan 0.000 0.440 45 Y N -0.105 120.088 120.300 -0.179 0.000 2.393 45 Y HA 0.292 4.842 4.550 -0.000 0.000 0.341 45 Y C -0.503 175.298 175.900 -0.165 0.000 0.988 45 Y CA -1.283 56.711 58.100 -0.177 0.000 1.078 45 Y CB 1.702 39.980 38.460 -0.303 0.000 1.203 45 Y HN -0.100 nan 8.280 nan 0.000 0.453 46 D N 0.972 121.423 120.400 0.085 0.000 2.855 46 D HA 0.184 4.824 4.640 -0.000 0.000 0.241 46 D C -0.062 176.260 176.300 0.037 0.000 1.277 46 D CA -0.096 53.931 54.000 0.045 0.000 0.918 46 D CB 2.073 42.922 40.800 0.081 0.000 1.462 46 D HN 0.559 nan 8.370 nan 0.000 0.559 47 S N 1.495 117.199 115.700 0.007 0.000 2.400 47 S HA -0.109 4.361 4.470 -0.000 0.000 0.232 47 S C 1.659 176.223 174.600 -0.061 0.000 1.025 47 S CA 1.343 59.536 58.200 -0.012 0.000 0.993 47 S CB 0.237 63.430 63.200 -0.013 0.000 0.808 47 S HN 0.569 nan 8.310 nan 0.000 0.478 48 T N -0.101 114.377 114.554 -0.128 0.000 3.021 48 T HA 0.092 4.441 4.350 -0.000 0.000 0.245 48 T C 1.081 175.539 174.700 -0.403 0.000 1.028 48 T CA 0.559 62.470 62.100 -0.315 0.000 1.139 48 T CB -0.052 68.527 68.868 -0.482 0.000 0.884 48 T HN 0.429 nan 8.240 nan 0.000 0.457 49 H N 0.169 119.249 119.070 0.017 0.000 2.755 49 H HA 0.451 5.007 4.556 -0.000 0.000 0.273 49 H C 1.420 176.763 175.328 0.025 0.000 1.055 49 H CA 0.414 56.474 56.048 0.021 0.000 1.191 49 H CB 0.285 30.065 29.762 0.030 0.000 1.536 49 H HN 0.486 nan 8.280 nan 0.000 0.529 50 G N 1.851 110.710 108.800 0.098 0.000 2.782 50 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.228 50 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.228 50 G C -0.285 174.672 174.900 0.095 0.000 1.372 50 G CA -0.731 44.421 45.100 0.085 0.000 0.862 50 G HN 0.334 nan 8.290 nan 0.000 0.547 51 R N -0.879 119.666 120.500 0.073 0.000 2.643 51 R HA 0.308 4.647 4.340 -0.000 0.000 0.270 51 R C 0.535 176.865 176.300 0.051 0.000 1.061 51 R CA -0.189 55.929 56.100 0.029 0.000 1.107 51 R CB 0.326 30.626 30.300 -0.001 0.000 0.999 51 R HN 0.486 nan 8.270 nan 0.000 0.460 52 F N 2.157 122.049 119.950 -0.096 0.000 2.578 52 F HA -0.080 4.447 4.527 -0.000 0.000 0.376 52 F C 0.540 176.324 175.800 -0.027 0.000 1.085 52 F CA -0.331 57.645 58.000 -0.041 0.000 1.260 52 F CB 0.301 39.277 39.000 -0.040 0.000 1.095 52 F HN 0.427 nan 8.300 nan 0.000 0.573 53 D N 4.729 124.686 120.400 -0.739 0.000 2.416 53 D HA 0.470 5.110 4.640 -0.000 0.000 0.240 53 D C 0.252 176.055 176.300 -0.828 0.000 1.250 53 D CA 1.236 54.879 54.000 -0.595 0.000 0.967 53 D CB -0.317 40.245 40.800 -0.397 0.000 1.059 53 D HN 0.928 nan 8.370 nan 0.000 0.512 54 G N 1.672 110.204 108.800 -0.446 0.000 2.302 54 G HA2 0.197 4.157 3.960 -0.000 0.000 0.276 54 G HA3 0.197 4.157 3.960 -0.000 0.000 0.276 54 G C -0.674 174.306 174.900 0.133 0.000 1.316 54 G CA -0.272 44.725 45.100 -0.172 0.000 0.988 54 G HN 0.624 nan 8.290 nan 0.000 0.479 55 T N -2.141 112.561 114.554 0.248 0.000 2.797 55 T HA 0.750 5.100 4.350 -0.000 0.000 0.279 55 T C -0.442 174.407 174.700 0.248 0.000 0.991 55 T CA -0.077 62.148 62.100 0.208 0.000 0.979 55 T CB 1.569 70.512 68.868 0.125 0.000 0.943 55 T HN 2.153 nan 8.240 nan 0.000 0.444 56 V N 1.843 121.851 119.914 0.156 0.000 2.686 56 V HA 0.780 4.900 4.120 -0.000 0.000 0.306 56 V C -1.398 174.725 176.094 0.048 0.000 1.065 56 V CA -0.476 61.864 62.300 0.068 0.000 0.894 56 V CB 1.742 33.535 31.823 -0.050 0.000 1.004 56 V HN 1.115 nan 8.190 nan 0.000 0.424 57 E N 3.555 123.778 120.200 0.038 0.000 2.408 57 E HA 0.676 5.026 4.350 -0.000 0.000 0.275 57 E C -1.639 174.965 176.600 0.006 0.000 0.935 57 E CA -0.843 55.575 56.400 0.030 0.000 0.775 57 E CB 2.787 32.508 29.700 0.035 0.000 1.277 57 E HN 0.627 nan 8.360 nan 0.000 0.455 58 V N 1.897 121.805 119.914 -0.010 0.000 2.427 58 V HA 0.428 4.548 4.120 -0.000 0.000 0.286 58 V C -0.384 175.649 176.094 -0.101 0.000 1.034 58 V CA -0.436 61.831 62.300 -0.054 0.000 0.893 58 V CB 1.368 33.169 31.823 -0.037 0.000 0.982 58 V HN 0.506 nan 8.190 nan 0.000 0.452 59 K N 3.057 123.319 120.400 -0.230 0.000 2.507 59 K HA 0.315 4.635 4.320 -0.000 0.000 0.251 59 K C -0.647 175.546 176.600 -0.678 0.000 0.943 59 K CA -0.551 55.550 56.287 -0.309 0.000 0.794 59 K CB 1.195 33.589 32.500 -0.176 0.000 1.188 59 K HN 0.725 nan 8.250 nan 0.000 0.428 60 D N 3.428 123.612 120.400 -0.361 0.000 2.701 60 D HA -0.200 4.439 4.640 -0.000 0.000 0.235 60 D C 0.598 176.743 176.300 -0.258 0.000 1.155 60 D CA 1.912 55.755 54.000 -0.262 0.000 0.649 60 D CB -0.909 39.835 40.800 -0.093 0.000 1.050 60 D HN 1.120 nan 8.370 nan 0.000 0.425 61 G N -0.070 108.600 108.800 -0.215 0.000 2.168 61 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.263 61 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.263 61 G C 0.132 175.008 174.900 -0.040 0.000 0.977 61 G CA 1.201 46.248 45.100 -0.089 0.000 0.659 61 G HN 0.928 nan 8.290 nan 0.000 0.533 62 H N -1.976 117.085 119.070 -0.014 0.000 2.834 62 H HA 0.800 5.356 4.556 -0.000 0.000 0.369 62 H C -0.037 175.275 175.328 -0.027 0.000 1.174 62 H CA -1.552 54.481 56.048 -0.025 0.000 1.165 62 H CB 1.007 30.760 29.762 -0.014 0.000 1.820 62 H HN 0.156 nan 8.280 nan 0.000 0.558 63 L N 1.711 122.998 121.223 0.107 0.000 2.350 63 L HA 0.284 4.623 4.340 -0.000 0.000 0.275 63 L C -0.434 176.509 176.870 0.122 0.000 1.099 63 L CA -0.783 54.080 54.840 0.037 0.000 0.808 63 L CB 0.843 42.864 42.059 -0.063 0.000 1.149 63 L HN 0.542 nan 8.230 nan 0.000 0.442 64 I N 4.390 125.013 120.570 0.090 0.000 2.359 64 I HA 0.294 4.464 4.170 -0.000 0.000 0.284 64 I C -0.364 175.813 176.117 0.101 0.000 1.018 64 I CA -0.367 61.000 61.300 0.112 0.000 1.173 64 I CB 1.516 39.579 38.000 0.104 0.000 1.326 64 I HN 0.172 nan 8.210 nan 0.000 0.462 65 V N 6.775 126.772 119.914 0.138 0.000 2.409 65 V HA 0.357 4.477 4.120 -0.000 0.000 0.291 65 V C 0.339 176.567 176.094 0.224 0.000 1.020 65 V CA -0.739 61.678 62.300 0.194 0.000 0.848 65 V CB 1.372 33.363 31.823 0.280 0.000 0.990 65 V HN 0.767 nan 8.190 nan 0.000 0.430 66 N N 4.304 123.149 118.700 0.242 0.000 2.716 66 N HA -0.236 4.504 4.740 -0.000 0.000 0.250 66 N C 1.237 176.815 175.510 0.113 0.000 1.033 66 N CA 1.603 54.757 53.050 0.173 0.000 0.727 66 N CB -1.036 37.555 38.487 0.172 0.000 0.950 66 N HN 1.488 nan 8.380 nan 0.000 0.541 67 G N -1.677 107.186 108.800 0.105 0.000 2.284 67 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.247 67 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.247 67 G C 0.059 175.006 174.900 0.078 0.000 1.012 67 G CA 0.741 45.889 45.100 0.079 0.000 0.618 67 G HN 0.519 nan 8.290 nan 0.000 0.521 68 K N 0.934 121.387 120.400 0.089 0.000 2.156 68 K HA 0.473 4.792 4.320 -0.000 0.000 0.271 68 K C 0.222 176.877 176.600 0.092 0.000 0.995 68 K CA -0.630 55.703 56.287 0.077 0.000 0.890 68 K CB 1.646 34.186 32.500 0.066 0.000 1.073 68 K HN 0.232 nan 8.250 nan 0.000 0.454 69 K N 4.547 124.985 120.400 0.063 0.000 2.349 69 K HA 0.121 4.441 4.320 -0.000 0.000 0.288 69 K C -0.569 176.054 176.600 0.039 0.000 1.058 69 K CA -0.284 56.036 56.287 0.054 0.000 0.953 69 K CB 0.433 32.894 32.500 -0.065 0.000 0.997 69 K HN 0.454 nan 8.250 nan 0.000 0.477 70 I N 4.974 125.590 120.570 0.075 0.000 2.362 70 I HA 0.265 4.435 4.170 -0.000 0.000 0.289 70 I C 0.417 176.557 176.117 0.039 0.000 0.994 70 I CA -0.726 60.614 61.300 0.066 0.000 1.158 70 I CB 1.163 39.218 38.000 0.092 0.000 1.315 70 I HN 0.744 nan 8.210 nan 0.000 0.451 71 R N 4.777 125.291 120.500 0.023 0.000 2.537 71 R HA 0.384 4.724 4.340 -0.000 0.000 0.280 71 R C -1.224 175.081 176.300 0.009 0.000 1.058 71 R CA -0.106 56.004 56.100 0.017 0.000 1.057 71 R CB 0.825 31.131 30.300 0.009 0.000 0.973 71 R HN 0.469 nan 8.270 nan 0.000 0.438 72 V N 4.532 124.447 119.914 0.002 0.000 2.417 72 V HA 0.349 4.469 4.120 -0.000 0.000 0.291 72 V C 0.035 176.106 176.094 -0.038 0.000 1.024 72 V CA -0.464 61.810 62.300 -0.043 0.000 0.861 72 V CB 1.827 33.618 31.823 -0.054 0.000 0.985 72 V HN 1.043 nan 8.190 nan 0.000 0.436 73 T N 1.401 115.920 114.554 -0.059 0.000 2.916 73 T HA 0.824 5.174 4.350 -0.000 0.000 0.292 73 T C -0.270 174.405 174.700 -0.042 0.000 1.064 73 T CA -0.426 61.634 62.100 -0.067 0.000 1.011 73 T CB 2.271 71.060 68.868 -0.132 0.000 1.152 73 T HN 0.906 nan 8.240 nan 0.000 0.510 74 A N 1.283 124.085 122.820 -0.030 0.000 3.253 74 A HA 0.534 4.854 4.320 -0.000 0.000 0.290 74 A C -0.126 177.457 177.584 -0.002 0.000 0.950 74 A CA -0.660 51.378 52.037 0.002 0.000 0.986 74 A CB 0.067 19.079 19.000 0.019 0.000 1.104 74 A HN 0.651 nan 8.150 nan 0.000 0.481 75 E N 0.396 120.582 120.200 -0.023 0.000 2.174 75 E HA 0.230 4.580 4.350 -0.000 0.000 0.282 75 E C 0.562 177.179 176.600 0.028 0.000 0.992 75 E CA -0.458 55.927 56.400 -0.025 0.000 0.803 75 E CB 1.804 31.450 29.700 -0.090 0.000 1.090 75 E HN 0.556 nan 8.360 nan 0.000 0.396 76 R N 1.321 121.849 120.500 0.047 0.000 2.153 76 R HA -0.073 4.267 4.340 -0.000 0.000 0.218 76 R C 0.069 176.443 176.300 0.123 0.000 1.072 76 R CA 0.646 56.808 56.100 0.104 0.000 0.990 76 R CB 0.397 30.750 30.300 0.088 0.000 0.889 76 R HN 0.332 nan 8.270 nan 0.000 0.452 77 D N -0.353 120.062 120.400 0.025 0.000 2.349 77 D HA 0.150 4.790 4.640 -0.000 0.000 0.232 77 D C -1.982 174.221 176.300 -0.162 0.000 1.071 77 D CA -2.680 51.288 54.000 -0.052 0.000 0.832 77 D CB 1.928 42.701 40.800 -0.045 0.000 1.086 77 D HN -0.144 nan 8.370 nan 0.000 0.504 78 P HA -0.104 nan 4.420 nan 0.000 0.218 78 P C 0.987 178.116 177.300 -0.285 0.000 1.148 78 P CA 1.127 63.989 63.100 -0.398 0.000 0.822 78 P CB 0.182 31.308 31.700 -0.957 0.000 0.784 79 A N -0.362 122.308 122.820 -0.249 0.000 2.070 79 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 79 A C 1.752 179.260 177.584 -0.127 0.000 1.159 79 A CA 1.465 53.412 52.037 -0.150 0.000 0.656 79 A CB -1.116 17.813 19.000 -0.118 0.000 0.800 79 A HN 0.157 nan 8.150 nan 0.000 0.453 80 N N -0.358 118.253 118.700 -0.148 0.000 2.314 80 N HA 0.157 4.897 4.740 -0.000 0.000 0.200 80 N C 0.944 176.328 175.510 -0.210 0.000 1.135 80 N CA 0.188 53.154 53.050 -0.140 0.000 0.835 80 N CB 0.092 38.514 38.487 -0.107 0.000 0.989 80 N HN 0.484 nan 8.380 nan 0.000 0.478 81 L N 0.532 121.562 121.223 -0.320 0.000 2.492 81 L HA 0.082 4.422 4.340 -0.000 0.000 0.223 81 L C 0.363 176.883 176.870 -0.584 0.000 1.132 81 L CA 0.252 54.727 54.840 -0.608 0.000 0.850 81 L CB -0.176 41.230 42.059 -1.087 0.000 0.966 81 L HN 0.059 nan 8.230 nan 0.000 0.454 82 K N -0.895 119.323 120.400 -0.303 0.000 3.156 82 K HA -0.254 4.065 4.320 -0.000 0.000 0.266 82 K C 0.446 177.000 176.600 -0.076 0.000 0.966 82 K CA 0.574 56.774 56.287 -0.144 0.000 0.719 82 K CB -1.751 30.679 32.500 -0.117 0.000 1.333 82 K HN 0.427 nan 8.250 nan 0.000 0.468 83 W N 1.200 122.513 121.300 0.022 0.000 2.350 83 W HA -0.196 4.464 4.660 -0.000 0.000 0.289 83 W C 2.139 178.662 176.519 0.007 0.000 1.215 83 W CA 0.898 58.254 57.345 0.019 0.000 1.236 83 W CB -0.144 29.334 29.460 0.030 0.000 1.130 83 W HN 0.468 nan 8.180 nan 0.000 0.541 84 D N 0.621 121.153 120.400 0.221 0.000 2.178 84 D HA -0.221 4.419 4.640 -0.000 0.000 0.201 84 D C 1.335 177.686 176.300 0.085 0.000 0.980 84 D CA 1.485 55.561 54.000 0.126 0.000 0.842 84 D CB -0.999 39.852 40.800 0.085 0.000 0.948 84 D HN 0.317 nan 8.370 nan 0.000 0.472 85 E N 0.129 120.369 120.200 0.067 0.000 2.204 85 E HA -0.102 4.248 4.350 -0.000 0.000 0.195 85 E C 1.907 178.534 176.600 0.045 0.000 0.990 85 E CA 1.344 57.766 56.400 0.037 0.000 0.821 85 E CB 0.124 29.829 29.700 0.009 0.000 0.750 85 E HN 0.440 nan 8.360 nan 0.000 0.477 86 V N -3.172 116.792 119.914 0.083 0.000 3.376 86 V HA 0.428 4.548 4.120 -0.000 0.000 0.313 86 V C 1.018 177.159 176.094 0.079 0.000 1.393 86 V CA 0.156 62.505 62.300 0.081 0.000 1.125 86 V CB -0.091 31.799 31.823 0.112 0.000 1.037 86 V HN 0.184 nan 8.190 nan 0.000 0.440 87 G N 0.822 109.668 108.800 0.077 0.000 2.305 87 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.287 87 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.287 87 G C 0.091 175.015 174.900 0.040 0.000 1.036 87 G CA 0.390 45.521 45.100 0.052 0.000 0.887 87 G HN 0.763 nan 8.290 nan 0.000 0.505 88 V N 0.486 120.440 119.914 0.068 0.000 2.585 88 V HA 0.095 4.215 4.120 -0.000 0.000 0.296 88 V C 1.430 177.483 176.094 -0.067 0.000 1.035 88 V CA 0.576 62.866 62.300 -0.016 0.000 1.084 88 V CB 1.129 32.910 31.823 -0.069 0.000 0.953 88 V HN 0.431 nan 8.190 nan 0.000 0.483 89 D N 3.119 123.460 120.400 -0.099 0.000 2.146 89 D HA 0.057 4.696 4.640 -0.000 0.000 0.209 89 D C 0.239 176.447 176.300 -0.154 0.000 0.973 89 D CA 1.227 55.166 54.000 -0.101 0.000 0.860 89 D CB 0.418 41.165 40.800 -0.089 0.000 1.015 89 D HN 0.381 nan 8.370 nan 0.000 0.465 90 V N 1.437 121.229 119.914 -0.204 0.000 2.656 90 V HA 0.310 4.430 4.120 -0.000 0.000 0.307 90 V C -0.056 175.817 176.094 -0.369 0.000 1.051 90 V CA -0.863 61.292 62.300 -0.243 0.000 0.893 90 V CB 2.683 34.393 31.823 -0.190 0.000 0.999 90 V HN -0.206 nan 8.190 nan 0.000 0.426 91 V N 3.361 122.999 119.914 -0.459 0.000 2.407 91 V HA 0.627 4.747 4.120 -0.000 0.000 0.278 91 V C 0.653 176.530 176.094 -0.362 0.000 1.037 91 V CA -0.395 61.527 62.300 -0.631 0.000 0.900 91 V CB 1.612 32.833 31.823 -1.004 0.000 0.983 91 V HN 1.027 nan 8.190 nan 0.000 0.459 92 A N 3.923 126.587 122.820 -0.261 0.000 2.343 92 A HA 0.499 4.819 4.320 -0.000 0.000 0.305 92 A C 0.195 177.749 177.584 -0.050 0.000 1.308 92 A CA -0.256 51.720 52.037 -0.101 0.000 0.949 92 A CB 0.049 19.034 19.000 -0.025 0.000 1.148 92 A HN 0.807 nan 8.150 nan 0.000 0.545 93 E N 2.806 123.008 120.200 0.002 0.000 1.936 93 E HA 0.505 4.855 4.350 -0.000 0.000 0.267 93 E C 0.244 176.958 176.600 0.189 0.000 1.076 93 E CA 0.254 56.732 56.400 0.131 0.000 0.870 93 E CB 0.389 30.213 29.700 0.207 0.000 1.093 93 E HN 0.527 nan 8.360 nan 0.000 0.411 94 A N 3.426 126.365 122.820 0.198 0.000 2.637 94 A HA 0.126 4.446 4.320 -0.000 0.000 0.293 94 A C 1.322 179.002 177.584 0.159 0.000 1.216 94 A CA 0.263 52.404 52.037 0.174 0.000 0.956 94 A CB -0.260 18.838 19.000 0.165 0.000 1.174 94 A HN 0.572 nan 8.150 nan 0.000 0.525 95 T N -4.538 110.125 114.554 0.181 0.000 3.043 95 T HA 0.325 4.675 4.350 -0.000 0.000 0.263 95 T C 1.645 176.354 174.700 0.015 0.000 1.094 95 T CA 1.322 63.490 62.100 0.112 0.000 1.127 95 T CB -0.091 68.851 68.868 0.123 0.000 0.905 95 T HN 1.635 nan 8.240 nan 0.000 0.490 96 G N 1.099 109.908 108.800 0.015 0.000 2.176 96 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.253 96 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.253 96 G C 0.666 175.493 174.900 -0.121 0.000 0.979 96 G CA 0.417 45.499 45.100 -0.031 0.000 0.641 96 G HN 0.560 nan 8.290 nan 0.000 0.530 97 L N -1.233 119.813 121.223 -0.294 0.000 2.590 97 L HA 0.447 4.787 4.340 -0.000 0.000 0.227 97 L C 0.343 176.817 176.870 -0.660 0.000 1.099 97 L CA 0.220 54.692 54.840 -0.613 0.000 0.872 97 L CB 0.242 41.655 42.059 -1.077 0.000 1.088 97 L HN 0.147 nan 8.230 nan 0.000 0.479 98 F N 0.531 120.536 119.950 0.091 0.000 2.584 98 F HA 0.346 4.873 4.527 -0.000 0.000 0.328 98 F C 0.356 176.216 175.800 0.099 0.000 1.407 98 F CA -0.396 57.660 58.000 0.092 0.000 1.145 98 F CB 0.288 39.357 39.000 0.114 0.000 1.440 98 F HN -0.179 nan 8.300 nan 0.000 0.580 99 L N 0.949 122.284 121.223 0.186 0.000 2.965 99 L HA 0.247 4.586 4.340 -0.000 0.000 0.254 99 L C 0.468 177.408 176.870 0.118 0.000 1.220 99 L CA -0.052 54.871 54.840 0.138 0.000 1.023 99 L CB 0.014 42.124 42.059 0.085 0.000 1.355 99 L HN 0.393 nan 8.230 nan 0.000 0.545 100 T N -6.345 108.290 114.554 0.135 0.000 2.942 100 T HA 0.231 4.581 4.350 -0.000 0.000 0.289 100 T C 0.546 175.313 174.700 0.112 0.000 1.044 100 T CA -0.622 61.541 62.100 0.105 0.000 1.023 100 T CB 2.463 71.385 68.868 0.090 0.000 1.123 100 T HN 0.027 nan 8.240 nan 0.000 0.512 101 D N 0.443 120.896 120.400 0.089 0.000 2.116 101 D HA -0.180 4.459 4.640 -0.000 0.000 0.193 101 D C 1.683 178.028 176.300 0.075 0.000 0.998 101 D CA 1.812 55.861 54.000 0.082 0.000 0.836 101 D CB 0.031 40.871 40.800 0.066 0.000 0.951 101 D HN 0.726 nan 8.370 nan 0.000 0.449 102 E N -0.685 119.556 120.200 0.067 0.000 2.058 102 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 102 E C 2.327 178.957 176.600 0.049 0.000 0.997 102 E CA 1.995 58.426 56.400 0.053 0.000 0.801 102 E CB -0.473 29.258 29.700 0.052 0.000 0.746 102 E HN 0.557 nan 8.360 nan 0.000 0.450 103 T N -1.370 113.239 114.554 0.091 0.000 2.770 103 T HA 0.032 4.382 4.350 -0.000 0.000 0.263 103 T C 2.118 176.819 174.700 0.001 0.000 1.039 103 T CA 0.963 63.125 62.100 0.102 0.000 1.142 103 T CB -0.447 68.623 68.868 0.337 0.000 0.868 103 T HN 0.151 nan 8.240 nan 0.000 0.435 104 A N 1.640 124.528 122.820 0.113 0.000 2.015 104 A HA 0.051 4.371 4.320 -0.000 0.000 0.219 104 A C 2.445 180.091 177.584 0.103 0.000 1.163 104 A CA 1.441 53.571 52.037 0.156 0.000 0.646 104 A CB -0.781 18.349 19.000 0.217 0.000 0.806 104 A HN 0.521 nan 8.150 nan 0.000 0.448 105 R N 0.063 120.594 120.500 0.052 0.000 2.237 105 R HA -0.064 4.275 4.340 -0.000 0.000 0.219 105 R C 1.685 177.988 176.300 0.006 0.000 1.080 105 R CA 1.236 57.365 56.100 0.048 0.000 0.995 105 R CB -0.209 30.115 30.300 0.040 0.000 0.875 105 R HN 0.509 nan 8.270 nan 0.000 0.462 106 K N -0.683 119.658 120.400 -0.099 0.000 2.286 106 K HA -0.185 4.135 4.320 -0.000 0.000 0.203 106 K C 1.600 178.138 176.600 -0.103 0.000 1.045 106 K CA 1.224 57.410 56.287 -0.168 0.000 0.935 106 K CB -0.131 32.162 32.500 -0.344 0.000 0.737 106 K HN 0.393 nan 8.250 nan 0.000 0.460 107 H N 0.132 119.246 119.070 0.074 0.000 2.428 107 H HA 0.021 4.576 4.556 -0.000 0.000 0.296 107 H C 2.093 177.540 175.328 0.198 0.000 1.062 107 H CA 0.992 57.177 56.048 0.228 0.000 1.350 107 H CB 0.049 29.901 29.762 0.150 0.000 1.403 107 H HN 0.171 nan 8.280 nan 0.000 0.533 108 I N 0.306 121.000 120.570 0.208 0.000 2.286 108 I HA -0.188 3.982 4.170 -0.000 0.000 0.245 108 I C 2.288 178.469 176.117 0.107 0.000 1.104 108 I CA 0.954 62.332 61.300 0.130 0.000 1.397 108 I CB -0.287 37.763 38.000 0.083 0.000 1.072 108 I HN 0.112 nan 8.210 nan 0.000 0.417 109 T N 1.018 115.618 114.554 0.076 0.000 2.699 109 T HA -0.224 4.126 4.350 -0.000 0.000 0.268 109 T C 1.799 176.535 174.700 0.061 0.000 1.036 109 T CA 1.677 63.804 62.100 0.046 0.000 1.147 109 T CB -0.296 68.576 68.868 0.007 0.000 0.862 109 T HN 0.492 nan 8.240 nan 0.000 0.446 110 A N -0.076 122.809 122.820 0.107 0.000 2.238 110 A HA 0.510 4.830 4.320 -0.000 0.000 0.208 110 A C 1.921 179.622 177.584 0.195 0.000 1.177 110 A CA 1.025 53.129 52.037 0.111 0.000 0.804 110 A CB -0.514 18.533 19.000 0.078 0.000 0.823 110 A HN 0.753 nan 8.150 nan 0.000 0.482 111 G N -2.497 106.427 108.800 0.206 0.000 2.192 111 G HA2 0.177 4.137 3.960 -0.000 0.000 0.193 111 G HA3 0.177 4.137 3.960 -0.000 0.000 0.193 111 G C 0.432 175.438 174.900 0.175 0.000 0.999 111 G CA 0.071 45.275 45.100 0.173 0.000 0.659 111 G HN 1.419 nan 8.290 nan 0.000 0.503 112 A N 0.249 123.190 122.820 0.202 0.000 2.366 112 A HA 0.695 5.015 4.320 -0.000 0.000 0.249 112 A C 1.437 179.029 177.584 0.013 0.000 1.084 112 A CA 0.781 52.835 52.037 0.028 0.000 0.794 112 A CB 0.483 19.377 19.000 -0.176 0.000 1.034 112 A HN 0.142 nan 8.150 nan 0.000 0.491 113 K N 0.367 120.747 120.400 -0.033 0.000 2.128 113 K HA 0.101 4.421 4.320 -0.000 0.000 0.202 113 K C 0.157 176.744 176.600 -0.021 0.000 1.050 113 K CA 1.173 57.448 56.287 -0.019 0.000 0.966 113 K CB -0.054 32.428 32.500 -0.029 0.000 0.759 113 K HN 0.673 nan 8.250 nan 0.000 0.454 114 K N 0.454 120.819 120.400 -0.058 0.000 2.509 114 K HA 0.483 4.803 4.320 -0.000 0.000 0.266 114 K C -1.221 175.324 176.600 -0.091 0.000 0.987 114 K CA -0.749 55.509 56.287 -0.048 0.000 0.868 114 K CB 2.969 35.439 32.500 -0.051 0.000 1.421 114 K HN -0.287 nan 8.250 nan 0.000 0.444 115 V N 1.476 121.360 119.914 -0.049 0.000 2.638 115 V HA 0.334 4.454 4.120 -0.000 0.000 0.306 115 V C -0.862 175.215 176.094 -0.029 0.000 1.052 115 V CA -0.959 61.305 62.300 -0.061 0.000 0.885 115 V CB 1.878 33.721 31.823 0.033 0.000 0.999 115 V HN 0.458 nan 8.190 nan 0.000 0.424 116 V N 5.720 125.600 119.914 -0.057 0.000 2.328 116 V HA 0.411 4.531 4.120 -0.000 0.000 0.278 116 V C 0.185 176.304 176.094 0.043 0.000 1.021 116 V CA -0.357 61.934 62.300 -0.015 0.000 0.838 116 V CB 1.396 33.180 31.823 -0.064 0.000 0.999 116 V HN 0.862 nan 8.190 nan 0.000 0.447 117 M N 3.848 123.508 119.600 0.100 0.000 2.188 117 M HA 0.155 4.635 4.480 -0.000 0.000 0.354 117 M C 1.060 177.467 176.300 0.178 0.000 1.342 117 M CA 0.009 55.395 55.300 0.144 0.000 1.117 117 M CB 0.971 33.663 32.600 0.153 0.000 1.670 117 M HN 0.746 nan 8.290 nan 0.000 0.466 118 T N -0.096 114.584 114.554 0.209 0.000 3.406 118 T HA 0.484 4.833 4.350 -0.000 0.000 0.244 118 T C 0.350 175.242 174.700 0.320 0.000 0.949 118 T CA -0.217 62.093 62.100 0.350 0.000 0.926 118 T CB -0.653 68.418 68.868 0.338 0.000 1.089 118 T HN 0.854 nan 8.240 nan 0.000 0.604 119 G N 1.011 109.953 108.800 0.236 0.000 2.608 119 G HA2 0.589 4.549 3.960 -0.000 0.000 0.291 119 G HA3 0.589 4.549 3.960 -0.000 0.000 0.291 119 G C -3.443 171.531 174.900 0.123 0.000 1.425 119 G CA -1.516 43.656 45.100 0.119 0.000 0.787 119 G HN -0.013 nan 8.290 nan 0.000 0.484 120 P HA 0.206 nan 4.420 nan 0.000 0.268 120 P C 0.387 177.720 177.300 0.054 0.000 1.204 120 P CA -0.085 63.049 63.100 0.057 0.000 0.768 120 P CB 0.831 32.544 31.700 0.021 0.000 0.842 121 S N 2.479 118.213 115.700 0.056 0.000 2.564 121 S HA 0.184 4.654 4.470 -0.000 0.000 0.278 121 S C 0.754 175.376 174.600 0.037 0.000 1.333 121 S CA -0.470 57.764 58.200 0.057 0.000 1.048 121 S CB 0.940 64.175 63.200 0.059 0.000 0.900 121 S HN 0.336 nan 8.310 nan 0.000 0.505 122 K N 0.731 121.155 120.400 0.041 0.000 2.404 122 K HA 0.062 4.382 4.320 -0.000 0.000 0.194 122 K C 0.048 176.664 176.600 0.027 0.000 1.023 122 K CA 0.418 56.721 56.287 0.027 0.000 1.094 122 K CB 0.047 32.564 32.500 0.028 0.000 0.841 122 K HN 0.845 nan 8.250 nan 0.000 0.523 123 D N -0.702 119.718 120.400 0.034 0.000 2.707 123 D HA -0.043 4.597 4.640 -0.000 0.000 0.223 123 D C 0.508 176.821 176.300 0.023 0.000 1.208 123 D CA -0.488 53.530 54.000 0.029 0.000 1.081 123 D CB -0.473 40.350 40.800 0.038 0.000 1.216 123 D HN -0.149 nan 8.370 nan 0.000 0.633 124 N N -1.193 117.521 118.700 0.023 0.000 2.322 124 N HA 0.016 4.756 4.740 -0.000 0.000 0.194 124 N C -0.350 175.173 175.510 0.021 0.000 1.126 124 N CA -0.144 52.915 53.050 0.015 0.000 0.845 124 N CB -0.728 37.766 38.487 0.013 0.000 0.976 124 N HN 0.231 nan 8.380 nan 0.000 0.475 125 T N 4.298 118.875 114.554 0.039 0.000 2.800 125 T HA 0.038 4.388 4.350 -0.000 0.000 0.283 125 T C -2.424 172.298 174.700 0.036 0.000 0.999 125 T CA -0.382 61.755 62.100 0.060 0.000 1.176 125 T CB 0.533 69.451 68.868 0.082 0.000 0.973 125 T HN 0.294 nan 8.240 nan 0.000 0.519 126 P HA 0.151 nan 4.420 nan 0.000 0.271 126 P C -0.464 176.724 177.300 -0.187 0.000 1.216 126 P CA -0.095 62.949 63.100 -0.094 0.000 0.776 126 P CB 0.539 32.242 31.700 0.004 0.000 0.881 127 M N 2.695 122.058 119.600 -0.395 0.000 2.404 127 M HA 0.482 4.962 4.480 -0.000 0.000 0.338 127 M C -0.612 175.314 176.300 -0.623 0.000 1.150 127 M CA -0.346 54.782 55.300 -0.287 0.000 1.016 127 M CB 1.055 33.587 32.600 -0.114 0.000 1.672 127 M HN 0.185 nan 8.290 nan 0.000 0.448 128 F N 1.090 121.108 119.950 0.113 0.000 2.557 128 F HA 0.584 5.110 4.527 -0.000 0.000 0.316 128 F C -0.637 175.341 175.800 0.297 0.000 1.141 128 F CA -0.897 57.212 58.000 0.182 0.000 0.922 128 F CB 1.775 40.814 39.000 0.065 0.000 1.194 128 F HN 0.124 nan 8.300 nan 0.000 0.443 129 V N 3.327 123.484 119.914 0.405 0.000 2.443 129 V HA 0.309 4.429 4.120 -0.000 0.000 0.293 129 V C -0.110 175.885 176.094 -0.165 0.000 1.021 129 V CA -1.305 61.083 62.300 0.147 0.000 0.848 129 V CB 1.777 33.627 31.823 0.045 0.000 0.998 129 V HN 0.646 nan 8.190 nan 0.000 0.424 130 K N 2.861 122.814 120.400 -0.746 0.000 2.451 130 K HA 0.381 4.701 4.320 -0.000 0.000 0.280 130 K C 1.244 177.519 176.600 -0.542 0.000 1.020 130 K CA 1.288 56.782 56.287 -1.321 0.000 1.008 130 K CB 0.377 32.083 32.500 -1.324 0.000 0.917 130 K HN 1.114 nan 8.250 nan 0.000 0.478 131 G N 2.156 110.705 108.800 -0.418 0.000 2.195 131 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.246 131 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.246 131 G C 0.530 175.352 174.900 -0.130 0.000 0.984 131 G CA 0.455 45.428 45.100 -0.212 0.000 0.633 131 G HN 0.764 nan 8.290 nan 0.000 0.525 132 A N 0.348 123.100 122.820 -0.113 0.000 2.016 132 A HA 0.540 4.860 4.320 -0.000 0.000 0.202 132 A C 1.415 179.016 177.584 0.027 0.000 1.632 132 A CA 1.639 53.655 52.037 -0.035 0.000 0.891 132 A CB 0.135 19.121 19.000 -0.024 0.000 1.103 132 A HN 1.222 nan 8.150 nan 0.000 0.547 133 N N -1.606 117.159 118.700 0.107 0.000 2.286 133 N HA 0.088 4.828 4.740 -0.000 0.000 0.245 133 N C 0.168 175.932 175.510 0.422 0.000 1.363 133 N CA -0.206 52.974 53.050 0.217 0.000 0.822 133 N CB -0.442 38.153 38.487 0.180 0.000 1.345 133 N HN 0.066 nan 8.380 nan 0.000 0.494 134 F N 2.146 122.119 119.950 0.039 0.000 2.115 134 F HA -0.104 4.422 4.527 -0.000 0.000 0.300 134 F C 1.466 177.161 175.800 -0.175 0.000 1.092 134 F CA 1.261 59.135 58.000 -0.211 0.000 1.245 134 F CB -0.451 38.221 39.000 -0.546 0.000 0.995 134 F HN 0.058 nan 8.300 nan 0.000 0.481 135 D N -0.332 120.168 120.400 0.165 0.000 2.378 135 D HA -0.094 4.546 4.640 -0.000 0.000 0.222 135 D C 1.903 178.336 176.300 0.222 0.000 0.980 135 D CA 0.554 54.681 54.000 0.211 0.000 0.907 135 D CB -0.122 40.769 40.800 0.151 0.000 0.899 135 D HN 0.188 nan 8.370 nan 0.000 0.527 136 K N -0.060 120.506 120.400 0.276 0.000 2.393 136 K HA -0.028 4.291 4.320 -0.000 0.000 0.193 136 K C 0.371 177.181 176.600 0.350 0.000 1.026 136 K CA -0.373 56.089 56.287 0.291 0.000 1.064 136 K CB -0.245 32.434 32.500 0.300 0.000 0.833 136 K HN 0.237 nan 8.250 nan 0.000 0.521 137 Y N 1.891 122.245 120.300 0.090 0.000 2.717 137 Y HA 0.012 4.562 4.550 -0.000 0.000 0.330 137 Y C 0.511 176.380 175.900 -0.053 0.000 1.217 137 Y CA -0.279 57.666 58.100 -0.258 0.000 1.506 137 Y CB 0.450 38.573 38.460 -0.563 0.000 1.268 137 Y HN 0.063 nan 8.280 nan 0.000 0.561 138 A N 4.904 127.273 122.820 -0.753 0.000 2.812 138 A HA 0.497 4.817 4.320 -0.000 0.000 0.294 138 A C 1.215 178.395 177.584 -0.672 0.000 1.014 138 A CA 0.040 51.763 52.037 -0.523 0.000 1.024 138 A CB -0.936 17.952 19.000 -0.188 0.000 1.162 138 A HN 1.783 nan 8.150 nan 0.000 0.511 139 G N -0.459 107.589 108.800 -1.252 0.000 2.162 139 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.260 139 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.260 139 G C 0.192 174.918 174.900 -0.290 0.000 0.976 139 G CA 0.516 45.256 45.100 -0.600 0.000 0.655 139 G HN 0.678 nan 8.290 nan 0.000 0.533 140 Q N 0.656 120.260 119.800 -0.326 0.000 2.349 140 Q HA 0.373 4.713 4.340 -0.000 0.000 0.287 140 Q C 1.441 177.546 176.000 0.174 0.000 1.044 140 Q CA 0.850 56.668 55.803 0.024 0.000 0.918 140 Q CB 0.597 29.417 28.738 0.137 0.000 1.242 140 Q HN 0.567 nan 8.270 nan 0.000 0.405 141 D N 1.357 121.822 120.400 0.108 0.000 2.333 141 D HA -0.014 4.626 4.640 -0.000 0.000 0.208 141 D C -0.017 176.337 176.300 0.089 0.000 0.984 141 D CA 0.671 54.725 54.000 0.090 0.000 0.873 141 D CB 0.305 41.138 40.800 0.054 0.000 0.935 141 D HN 0.396 nan 8.370 nan 0.000 0.521 142 I N 1.048 121.688 120.570 0.117 0.000 2.499 142 I HA 0.355 4.525 4.170 -0.000 0.000 0.288 142 I C -0.643 175.572 176.117 0.164 0.000 1.048 142 I CA -1.225 60.144 61.300 0.115 0.000 1.062 142 I CB 2.435 40.499 38.000 0.107 0.000 1.238 142 I HN -0.126 nan 8.210 nan 0.000 0.426 143 V N 1.957 121.964 119.914 0.156 0.000 3.160 143 V HA 0.783 4.903 4.120 -0.000 0.000 0.310 143 V C -0.672 175.529 176.094 0.179 0.000 1.181 143 V CA -0.621 61.820 62.300 0.235 0.000 1.047 143 V CB 1.971 33.977 31.823 0.306 0.000 1.068 143 V HN 0.695 nan 8.190 nan 0.000 0.441 144 S N 0.642 116.464 115.700 0.204 0.000 2.513 144 S HA 0.432 4.902 4.470 -0.000 0.000 0.299 144 S C 0.191 174.906 174.600 0.191 0.000 1.087 144 S CA -0.480 57.819 58.200 0.165 0.000 1.012 144 S CB 1.500 64.775 63.200 0.125 0.000 1.044 144 S HN 1.018 nan 8.310 nan 0.000 0.485 145 N N 2.536 121.349 118.700 0.188 0.000 2.313 145 N HA 0.266 5.006 4.740 -0.000 0.000 0.207 145 N C 0.693 176.357 175.510 0.256 0.000 1.141 145 N CA 0.534 53.690 53.050 0.176 0.000 0.830 145 N CB -0.226 38.251 38.487 -0.017 0.000 1.008 145 N HN 0.924 nan 8.380 nan 0.000 0.481 146 A N 0.265 123.224 122.820 0.231 0.000 6.088 146 A HA -0.242 4.078 4.320 -0.000 0.000 0.261 146 A C 0.345 178.093 177.584 0.274 0.000 2.138 146 A CA 0.730 52.885 52.037 0.197 0.000 0.708 146 A CB -1.890 17.195 19.000 0.141 0.000 1.068 146 A HN 0.596 nan 8.150 nan 0.000 0.364 150 T N 3.056 117.560 114.554 -0.083 0.000 2.759 150 T HA -0.094 4.256 4.350 -0.000 0.000 0.269 150 T C 1.788 176.449 174.700 -0.064 0.000 1.042 150 T CA 1.279 63.346 62.100 -0.054 0.000 1.140 150 T CB -0.355 68.512 68.868 -0.002 0.000 0.864 150 T HN 0.338 nan 8.240 nan 0.000 0.455 151 N N 0.292 118.971 118.700 -0.036 0.000 2.289 151 N HA -0.097 4.643 4.740 -0.000 0.000 0.184 151 N C 2.124 177.557 175.510 -0.127 0.000 1.016 151 N CA 0.940 53.970 53.050 -0.035 0.000 0.872 151 N CB -0.257 38.277 38.487 0.078 0.000 0.973 151 N HN 0.408 nan 8.380 nan 0.000 0.433 152 C N 0.208 119.332 119.300 -0.293 0.000 2.522 152 C HA 0.094 4.554 4.460 -0.000 0.000 0.280 152 C C 2.634 177.511 174.990 -0.188 0.000 1.303 152 C CA 0.026 58.841 59.018 -0.339 0.000 1.709 152 C CB -1.030 26.204 27.740 -0.843 0.000 2.071 152 C HN 0.317 nan 8.230 nan 0.000 0.492 153 L N 2.131 123.247 121.223 -0.180 0.000 2.044 153 L HA 0.186 4.526 4.340 -0.000 0.000 0.205 153 L C 2.696 179.531 176.870 -0.058 0.000 1.075 153 L CA 2.525 57.308 54.840 -0.094 0.000 0.747 153 L CB -1.205 40.807 42.059 -0.079 0.000 0.903 153 L HN 0.372 nan 8.230 nan 0.000 0.435 154 A N 0.203 122.987 122.820 -0.060 0.000 1.873 154 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 154 A C 0.130 177.687 177.584 -0.045 0.000 1.193 154 A CA 2.210 54.220 52.037 -0.044 0.000 0.629 154 A CB -2.183 16.794 19.000 -0.039 0.000 0.826 154 A HN 0.433 nan 8.150 nan 0.000 0.447 155 P HA -0.164 nan 4.420 nan 0.000 0.215 155 P C 1.719 178.995 177.300 -0.039 0.000 1.157 155 P CA 1.163 64.230 63.100 -0.055 0.000 0.874 155 P CB -0.120 31.545 31.700 -0.058 0.000 0.790 156 L N -0.242 120.969 121.223 -0.020 0.000 1.994 156 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 156 L C 2.263 179.130 176.870 -0.005 0.000 1.071 156 L CA 2.242 57.083 54.840 0.002 0.000 0.745 156 L CB -1.648 40.442 42.059 0.051 0.000 0.892 156 L HN -0.109 nan 8.230 nan 0.000 0.431 157 A N -0.325 122.492 122.820 -0.005 0.000 1.908 157 A HA -0.313 4.007 4.320 -0.000 0.000 0.218 157 A C 2.454 180.030 177.584 -0.013 0.000 1.181 157 A CA 2.224 54.261 52.037 0.000 0.000 0.627 157 A CB -0.740 18.258 19.000 -0.004 0.000 0.818 157 A HN 0.578 nan 8.150 nan 0.000 0.445 158 K N -0.311 120.071 120.400 -0.030 0.000 2.032 158 K HA -0.120 4.200 4.320 -0.000 0.000 0.209 158 K C 1.783 178.343 176.600 -0.067 0.000 1.048 158 K CA 1.835 58.095 56.287 -0.044 0.000 0.927 158 K CB -0.383 32.088 32.500 -0.048 0.000 0.712 158 K HN 0.200 nan 8.250 nan 0.000 0.441 159 V N 1.834 121.703 119.914 -0.075 0.000 2.255 159 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 159 V C 2.440 178.461 176.094 -0.123 0.000 1.051 159 V CA 1.626 63.858 62.300 -0.112 0.000 1.018 159 V CB -0.479 31.275 31.823 -0.114 0.000 0.641 159 V HN 0.349 nan 8.190 nan 0.000 0.445 160 I N 0.772 121.321 120.570 -0.036 0.000 2.127 160 I HA -0.243 3.927 4.170 -0.000 0.000 0.241 160 I C 2.384 178.517 176.117 0.027 0.000 1.075 160 I CA 2.175 63.519 61.300 0.074 0.000 1.334 160 I CB -1.737 36.341 38.000 0.129 0.000 1.040 160 I HN 0.440 nan 8.210 nan 0.000 0.405 161 N N 1.209 119.906 118.700 -0.004 0.000 2.084 161 N HA -0.200 4.539 4.740 -0.000 0.000 0.190 161 N C 1.435 176.898 175.510 -0.078 0.000 1.030 161 N CA 1.635 54.677 53.050 -0.013 0.000 0.849 161 N CB -0.080 38.402 38.487 -0.008 0.000 1.012 161 N HN 0.199 nan 8.380 nan 0.000 0.423 162 D N -0.267 120.060 120.400 -0.121 0.000 2.149 162 D HA -0.112 4.528 4.640 -0.000 0.000 0.198 162 D C 1.409 177.558 176.300 -0.252 0.000 0.990 162 D CA 0.845 54.754 54.000 -0.152 0.000 0.839 162 D CB -0.302 40.411 40.800 -0.143 0.000 0.948 162 D HN 0.415 nan 8.370 nan 0.000 0.460 163 N N -0.894 117.535 118.700 -0.452 0.000 2.305 163 N HA -0.020 4.720 4.740 -0.000 0.000 0.179 163 N C 0.910 175.934 175.510 -0.811 0.000 1.019 163 N CA 0.723 53.259 53.050 -0.858 0.000 0.869 163 N CB 0.198 37.758 38.487 -1.545 0.000 1.000 163 N HN 0.216 nan 8.380 nan 0.000 0.431 164 F N -0.634 119.305 119.950 -0.020 0.000 2.831 164 F HA 0.377 4.904 4.527 -0.000 0.000 0.334 164 F C 0.879 176.681 175.800 0.003 0.000 1.071 164 F CA -0.297 57.699 58.000 -0.006 0.000 1.172 164 F CB 0.140 39.138 39.000 -0.002 0.000 1.054 164 F HN -0.145 nan 8.300 nan 0.000 0.572 165 G N 2.679 111.545 108.800 0.111 0.000 3.316 165 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.445 165 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.445 165 G C -0.425 174.535 174.900 0.100 0.000 1.002 165 G CA -0.734 44.413 45.100 0.078 0.000 0.818 165 G HN 0.266 nan 8.290 nan 0.000 0.404 166 I N 3.867 124.484 120.570 0.079 0.000 2.505 166 I HA 0.040 4.210 4.170 -0.000 0.000 0.287 166 I C 1.786 177.941 176.117 0.062 0.000 1.104 166 I CA -0.882 60.465 61.300 0.078 0.000 1.387 166 I CB 0.476 38.514 38.000 0.062 0.000 1.404 166 I HN 0.386 nan 8.210 nan 0.000 0.528 167 I N 5.199 125.812 120.570 0.070 0.000 2.233 167 I HA -0.073 4.097 4.170 -0.000 0.000 0.243 167 I C 0.940 177.088 176.117 0.052 0.000 1.093 167 I CA 1.475 62.809 61.300 0.056 0.000 1.380 167 I CB -0.577 37.458 38.000 0.057 0.000 1.067 167 I HN 0.687 nan 8.210 nan 0.000 0.413 168 E N -0.395 119.846 120.200 0.068 0.000 2.388 168 E HA 0.610 4.960 4.350 -0.000 0.000 0.280 168 E C -0.765 175.884 176.600 0.081 0.000 1.019 168 E CA -0.910 55.529 56.400 0.064 0.000 0.806 168 E CB 1.783 31.518 29.700 0.059 0.000 1.246 168 E HN 0.048 nan 8.360 nan 0.000 0.443 169 G N 1.201 110.038 108.800 0.063 0.000 2.733 169 G HA2 0.583 4.543 3.960 -0.000 0.000 0.297 169 G HA3 0.583 4.543 3.960 -0.000 0.000 0.297 169 G C -1.518 173.407 174.900 0.043 0.000 1.422 169 G CA -0.818 44.317 45.100 0.058 0.000 0.942 169 G HN 0.342 nan 8.290 nan 0.000 0.510 170 L N 2.208 123.455 121.223 0.040 0.000 2.365 170 L HA 0.684 5.024 4.340 -0.000 0.000 0.273 170 L C -0.033 176.842 176.870 0.009 0.000 1.000 170 L CA -0.808 54.047 54.840 0.025 0.000 0.819 170 L CB 2.366 44.449 42.059 0.040 0.000 1.284 170 L HN 0.424 nan 8.230 nan 0.000 0.418 171 M N 2.157 121.757 119.600 0.000 0.000 2.465 171 M HA 0.544 5.024 4.480 -0.000 0.000 0.316 171 M C -1.399 174.897 176.300 -0.006 0.000 1.121 171 M CA -0.078 55.219 55.300 -0.005 0.000 0.934 171 M CB 2.234 34.829 32.600 -0.009 0.000 1.692 171 M HN 0.534 nan 8.290 nan 0.000 0.444 172 T N 2.177 116.737 114.554 0.009 0.000 2.841 172 T HA 0.411 4.761 4.350 -0.000 0.000 0.283 172 T C -0.711 174.018 174.700 0.047 0.000 1.000 172 T CA -0.354 61.762 62.100 0.026 0.000 0.977 172 T CB 1.590 70.523 68.868 0.109 0.000 0.979 172 T HN 0.699 nan 8.240 nan 0.000 0.446 173 T N 2.483 117.076 114.554 0.066 0.000 2.770 173 T HA 0.485 4.835 4.350 -0.000 0.000 0.283 173 T C -0.453 174.349 174.700 0.170 0.000 0.988 173 T CA -0.529 61.651 62.100 0.134 0.000 0.957 173 T CB 0.294 69.306 68.868 0.240 0.000 0.930 173 T HN 0.328 nan 8.240 nan 0.000 0.443 174 V N 7.644 127.636 119.914 0.131 0.000 2.389 174 V HA 0.326 4.446 4.120 -0.000 0.000 0.264 174 V C 0.269 176.424 176.094 0.101 0.000 1.049 174 V CA -0.587 61.802 62.300 0.148 0.000 0.932 174 V CB 0.225 32.089 31.823 0.068 0.000 1.011 174 V HN 0.800 nan 8.190 nan 0.000 0.475 175 H N 3.751 122.853 119.070 0.052 0.000 2.538 175 H HA 0.648 5.204 4.556 -0.000 0.000 0.353 175 H C 0.114 175.449 175.328 0.013 0.000 1.109 175 H CA -0.291 55.762 56.048 0.009 0.000 1.192 175 H CB 2.097 31.880 29.762 0.034 0.000 1.555 175 H HN 0.720 nan 8.280 nan 0.000 0.518 176 A N 3.637 126.413 122.820 -0.072 0.000 2.547 176 A HA 0.092 4.412 4.320 -0.000 0.000 0.233 176 A C 0.442 178.138 177.584 0.187 0.000 1.067 176 A CA 0.190 52.248 52.037 0.034 0.000 0.763 176 A CB -0.185 18.775 19.000 -0.067 0.000 1.007 176 A HN 0.770 nan 8.150 nan 0.000 0.506 177 T N 1.724 116.342 114.554 0.106 0.000 2.946 177 T HA 0.398 4.747 4.350 -0.000 0.000 0.311 177 T C 0.881 175.637 174.700 0.093 0.000 1.063 177 T CA 0.947 63.102 62.100 0.092 0.000 1.139 177 T CB 0.022 68.923 68.868 0.055 0.000 0.994 177 T HN 1.057 nan 8.240 nan 0.000 0.547 178 T N -0.969 113.631 114.554 0.078 0.000 2.883 178 T HA 0.684 5.034 4.350 -0.000 0.000 0.284 178 T C 1.549 176.272 174.700 0.037 0.000 1.041 178 T CA -0.428 61.709 62.100 0.062 0.000 1.007 178 T CB 1.230 70.133 68.868 0.059 0.000 1.220 178 T HN 0.408 nan 8.240 nan 0.000 0.552 179 A N 0.470 123.309 122.820 0.031 0.000 2.070 179 A HA 0.031 4.350 4.320 -0.000 0.000 0.220 179 A C 2.314 179.909 177.584 0.018 0.000 1.159 179 A CA 2.020 54.072 52.037 0.025 0.000 0.656 179 A CB -1.675 17.340 19.000 0.024 0.000 0.800 179 A HN 1.109 nan 8.150 nan 0.000 0.453 180 T N -2.374 112.186 114.554 0.009 0.000 3.035 180 T HA 0.021 4.371 4.350 -0.000 0.000 0.268 180 T C 0.974 175.678 174.700 0.007 0.000 1.109 180 T CA 0.592 62.693 62.100 0.001 0.000 1.119 180 T CB -0.211 68.647 68.868 -0.017 0.000 0.900 180 T HN 0.605 nan 8.240 nan 0.000 0.503 181 Q N 0.581 120.389 119.800 0.015 0.000 2.308 181 Q HA 0.447 4.787 4.340 -0.000 0.000 0.207 181 Q C -0.349 175.664 176.000 0.022 0.000 1.035 181 Q CA -0.656 55.159 55.803 0.020 0.000 1.008 181 Q CB 0.651 29.404 28.738 0.027 0.000 1.168 181 Q HN 0.130 nan 8.270 nan 0.000 0.565 182 K N 0.559 120.973 120.400 0.023 0.000 2.316 182 K HA 0.207 4.527 4.320 -0.000 0.000 0.251 182 K C 0.692 177.305 176.600 0.021 0.000 0.934 182 K CA -0.211 56.088 56.287 0.021 0.000 0.802 182 K CB 1.804 34.315 32.500 0.017 0.000 1.171 182 K HN 0.804 nan 8.250 nan 0.000 0.426 183 T N -2.143 112.423 114.554 0.019 0.000 2.737 183 T HA -0.057 4.293 4.350 -0.000 0.000 0.265 183 T C 1.239 175.948 174.700 0.014 0.000 1.038 183 T CA 0.947 63.058 62.100 0.018 0.000 1.144 183 T CB -0.332 68.546 68.868 0.017 0.000 0.866 183 T HN 0.418 nan 8.240 nan 0.000 0.434 184 V N -1.097 118.824 119.914 0.011 0.000 2.960 184 V HA 0.559 4.679 4.120 -0.000 0.000 0.315 184 V C -1.237 174.859 176.094 0.004 0.000 1.087 184 V CA -1.597 60.707 62.300 0.007 0.000 0.982 184 V CB 1.537 33.362 31.823 0.003 0.000 1.039 184 V HN 0.026 nan 8.190 nan 0.000 0.437 185 D N 2.515 122.915 120.400 0.001 0.000 2.819 185 D HA 0.408 5.047 4.640 -0.000 0.000 0.236 185 D C 0.443 176.734 176.300 -0.014 0.000 1.181 185 D CA 1.865 55.862 54.000 -0.006 0.000 0.855 185 D CB 0.391 41.183 40.800 -0.013 0.000 1.146 185 D HN 1.156 nan 8.370 nan 0.000 0.540 186 G N 1.881 110.673 108.800 -0.013 0.000 2.766 186 G HA2 0.611 4.571 3.960 -0.000 0.000 0.288 186 G HA3 0.611 4.571 3.960 -0.000 0.000 0.288 186 G C -2.964 171.924 174.900 -0.021 0.000 1.408 186 G CA -1.211 43.879 45.100 -0.016 0.000 0.852 186 G HN 0.147 nan 8.290 nan 0.000 0.487 187 P HA 0.374 nan 4.420 nan 0.000 0.276 187 P C -0.498 176.826 177.300 0.041 0.000 1.243 187 P CA -0.055 63.042 63.100 -0.004 0.000 0.768 187 P CB 1.600 33.307 31.700 0.012 0.000 0.856 188 S N 2.178 117.913 115.700 0.059 0.000 2.440 188 S HA 0.092 4.562 4.470 -0.000 0.000 0.142 188 S C 1.029 175.724 174.600 0.159 0.000 1.578 188 S CA -0.533 57.712 58.200 0.076 0.000 1.260 188 S CB -0.650 62.590 63.200 0.066 0.000 1.407 188 S HN 0.589 nan 8.310 nan 0.000 0.392 189 H N 2.118 121.283 119.070 0.157 0.000 2.456 189 H HA 0.116 4.672 4.556 -0.000 0.000 0.296 189 H C 0.961 176.484 175.328 0.325 0.000 1.079 189 H CA 0.936 57.160 56.048 0.293 0.000 1.322 189 H CB 0.016 29.891 29.762 0.189 0.000 1.388 189 H HN 0.467 nan 8.280 nan 0.000 0.538 190 K N 0.301 120.545 120.400 -0.259 0.000 2.365 190 K HA -0.026 4.294 4.320 -0.000 0.000 0.197 190 K C -0.132 176.434 176.600 -0.058 0.000 1.042 190 K CA 0.759 56.943 56.287 -0.173 0.000 0.987 190 K CB 0.418 32.761 32.500 -0.262 0.000 0.779 190 K HN 0.210 nan 8.250 nan 0.000 0.484 191 D N -0.981 119.452 120.400 0.054 0.000 2.527 191 D HA 0.047 4.687 4.640 -0.000 0.000 0.242 191 D C 0.150 176.583 176.300 0.222 0.000 1.285 191 D CA -0.466 53.571 54.000 0.061 0.000 0.886 191 D CB 0.042 40.843 40.800 0.001 0.000 1.402 191 D HN -0.153 nan 8.370 nan 0.000 0.528 192 W N 2.342 123.632 121.300 -0.016 0.000 2.318 192 W HA -0.085 4.575 4.660 -0.000 0.000 0.313 192 W C 2.008 178.528 176.519 0.001 0.000 1.221 192 W CA 0.737 58.083 57.345 0.001 0.000 1.266 192 W CB -0.603 28.863 29.460 0.010 0.000 1.150 192 W HN 0.424 nan 8.180 nan 0.000 0.496 193 R N -0.690 119.946 120.500 0.227 0.000 2.105 193 R HA -0.109 4.231 4.340 -0.000 0.000 0.239 193 R C 2.404 178.757 176.300 0.090 0.000 1.135 193 R CA 1.505 57.683 56.100 0.129 0.000 0.967 193 R CB -1.366 28.988 30.300 0.089 0.000 0.861 193 R HN 0.254 nan 8.270 nan 0.000 0.442 194 G N 0.243 109.090 108.800 0.077 0.000 2.535 194 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.218 194 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.218 194 G C 1.294 176.221 174.900 0.045 0.000 1.122 194 G CA 0.692 45.820 45.100 0.047 0.000 0.769 194 G HN 0.464 nan 8.290 nan 0.000 0.549 195 G N -0.088 108.747 108.800 0.058 0.000 2.623 195 G HA2 0.054 4.014 3.960 -0.000 0.000 0.214 195 G HA3 0.054 4.014 3.960 -0.000 0.000 0.214 195 G C 0.947 175.861 174.900 0.024 0.000 1.138 195 G CA -0.466 44.654 45.100 0.034 0.000 0.794 195 G HN 0.179 nan 8.290 nan 0.000 0.535 196 R N 0.829 121.350 120.500 0.034 0.000 2.594 196 R HA 0.243 4.583 4.340 -0.000 0.000 0.272 196 R C 0.809 177.126 176.300 0.027 0.000 1.074 196 R CA -0.448 55.669 56.100 0.028 0.000 1.105 196 R CB 0.076 30.399 30.300 0.040 0.000 1.008 196 R HN 0.079 nan 8.270 nan 0.000 0.472 197 G N 1.143 109.955 108.800 0.020 0.000 2.101 197 G HA2 0.041 4.000 3.960 -0.000 0.000 0.262 197 G HA3 0.041 4.000 3.960 -0.000 0.000 0.262 197 G C 1.134 176.050 174.900 0.026 0.000 1.041 197 G CA 0.426 45.538 45.100 0.020 0.000 1.002 197 G HN 0.718 nan 8.290 nan 0.000 0.403 198 A N 2.944 125.780 122.820 0.028 0.000 1.940 198 A HA -0.055 4.264 4.320 -0.000 0.000 0.219 198 A C 2.592 180.196 177.584 0.033 0.000 1.176 198 A CA 2.155 54.212 52.037 0.034 0.000 0.631 198 A CB -0.279 18.742 19.000 0.034 0.000 0.814 198 A HN 0.752 nan 8.150 nan 0.000 0.446 199 S N -1.542 114.173 115.700 0.025 0.000 2.528 199 S HA 0.011 4.481 4.470 -0.000 0.000 0.219 199 S C 1.794 176.405 174.600 0.019 0.000 0.985 199 S CA 0.704 58.917 58.200 0.021 0.000 0.914 199 S CB -0.189 63.020 63.200 0.016 0.000 0.776 199 S HN 0.679 nan 8.310 nan 0.000 0.526 200 Q N 0.236 120.048 119.800 0.020 0.000 2.402 200 Q HA 0.252 4.592 4.340 -0.000 0.000 0.206 200 Q C -0.326 175.686 176.000 0.020 0.000 0.919 200 Q CA 0.324 56.138 55.803 0.017 0.000 0.923 200 Q CB 0.380 29.127 28.738 0.015 0.000 1.048 200 Q HN 0.464 nan 8.270 nan 0.000 0.515 201 N N -0.392 118.325 118.700 0.029 0.000 2.240 201 N HA 0.408 5.147 4.740 -0.000 0.000 0.302 201 N C -1.350 174.187 175.510 0.046 0.000 1.106 201 N CA -0.540 52.531 53.050 0.036 0.000 0.778 201 N CB 2.201 40.715 38.487 0.045 0.000 1.431 201 N HN -0.065 nan 8.380 nan 0.000 0.479 202 I N 2.065 122.663 120.570 0.046 0.000 2.371 202 I HA 0.286 4.456 4.170 -0.000 0.000 0.290 202 I C -0.443 175.753 176.117 0.132 0.000 1.028 202 I CA -0.076 61.267 61.300 0.073 0.000 1.345 202 I CB 0.429 38.431 38.000 0.002 0.000 1.407 202 I HN 0.322 nan 8.210 nan 0.000 0.501 203 I N 8.672 129.349 120.570 0.178 0.000 2.420 203 I HA 0.309 4.479 4.170 -0.000 0.000 0.282 203 I C -2.375 173.847 176.117 0.175 0.000 1.019 203 I CA -2.089 59.303 61.300 0.154 0.000 1.130 203 I CB 1.617 39.674 38.000 0.095 0.000 1.262 203 I HN 0.227 nan 8.210 nan 0.000 0.454 204 P HA 0.047 nan 4.420 nan 0.000 0.265 204 P C -0.538 176.712 177.300 -0.083 0.000 1.193 204 P CA 0.232 63.310 63.100 -0.036 0.000 0.765 204 P CB 0.817 32.518 31.700 0.001 0.000 0.823 205 S N 1.897 117.489 115.700 -0.180 0.000 2.564 205 S HA 0.562 5.032 4.470 -0.000 0.000 0.274 205 S C -0.757 173.746 174.600 -0.161 0.000 1.124 205 S CA -0.527 57.595 58.200 -0.131 0.000 0.869 205 S CB 0.918 64.055 63.200 -0.105 0.000 1.105 205 S HN 0.211 nan 8.310 nan 0.000 0.472 206 S N 1.837 117.463 115.700 -0.123 0.000 2.554 206 S HA 0.750 5.220 4.470 -0.000 0.000 0.278 206 S C -0.523 174.012 174.600 -0.108 0.000 1.242 206 S CA -0.487 57.644 58.200 -0.114 0.000 1.051 206 S CB 1.115 64.258 63.200 -0.094 0.000 0.986 206 S HN 0.852 nan 8.310 nan 0.000 0.502 207 T N -0.894 113.602 114.554 -0.096 0.000 2.912 207 T HA 0.596 4.946 4.350 -0.000 0.000 0.299 207 T C 0.580 175.243 174.700 -0.061 0.000 1.052 207 T CA -0.817 61.236 62.100 -0.079 0.000 0.996 207 T CB 1.620 70.445 68.868 -0.072 0.000 1.070 207 T HN 0.508 nan 8.240 nan 0.000 0.465 208 G N 0.082 108.852 108.800 -0.051 0.000 3.189 208 G HA2 0.407 4.367 3.960 -0.000 0.000 0.225 208 G HA3 0.407 4.367 3.960 -0.000 0.000 0.225 208 G C 1.273 176.153 174.900 -0.033 0.000 1.159 208 G CA 0.210 45.286 45.100 -0.039 0.000 0.763 208 G HN 1.042 nan 8.290 nan 0.000 0.549 209 A N 1.110 123.909 122.820 -0.034 0.000 1.933 209 A HA 0.256 4.576 4.320 -0.000 0.000 0.218 209 A C 2.707 180.274 177.584 -0.029 0.000 1.175 209 A CA 2.073 54.092 52.037 -0.029 0.000 0.628 209 A CB -0.489 18.494 19.000 -0.030 0.000 0.814 209 A HN 0.613 nan 8.150 nan 0.000 0.444 210 A N -0.348 122.456 122.820 -0.028 0.000 1.897 210 A HA -0.084 4.236 4.320 -0.000 0.000 0.215 210 A C 2.095 179.667 177.584 -0.020 0.000 1.181 210 A CA 1.666 53.689 52.037 -0.023 0.000 0.620 210 A CB -0.375 18.613 19.000 -0.020 0.000 0.821 210 A HN 0.514 nan 8.150 nan 0.000 0.443 211 K N -0.156 120.231 120.400 -0.022 0.000 2.032 211 K HA -0.099 4.220 4.320 -0.000 0.000 0.209 211 K C 2.264 178.852 176.600 -0.021 0.000 1.048 211 K CA 1.226 57.501 56.287 -0.020 0.000 0.927 211 K CB -0.354 32.133 32.500 -0.022 0.000 0.712 211 K HN 0.428 nan 8.250 nan 0.000 0.441 212 A N 1.004 123.811 122.820 -0.022 0.000 1.978 212 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 212 A C 2.305 179.875 177.584 -0.024 0.000 1.170 212 A CA 1.467 53.490 52.037 -0.023 0.000 0.636 212 A CB -0.727 18.263 19.000 -0.018 0.000 0.810 212 A HN 0.096 nan 8.150 nan 0.000 0.448 213 V N -0.025 119.875 119.914 -0.023 0.000 2.380 213 V HA -0.269 3.851 4.120 -0.000 0.000 0.251 213 V C 2.753 178.835 176.094 -0.021 0.000 1.063 213 V CA 2.016 64.303 62.300 -0.022 0.000 1.055 213 V CB -1.430 30.380 31.823 -0.021 0.000 0.657 213 V HN 0.642 nan 8.190 nan 0.000 0.455 214 G N -0.623 108.166 108.800 -0.019 0.000 2.448 214 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.219 214 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.219 214 G C 1.657 176.543 174.900 -0.024 0.000 1.127 214 G CA 0.713 45.802 45.100 -0.018 0.000 0.766 214 G HN 0.504 nan 8.290 nan 0.000 0.552 215 K N -0.037 120.343 120.400 -0.033 0.000 2.137 215 K HA 0.044 4.364 4.320 -0.000 0.000 0.202 215 K C 2.644 179.207 176.600 -0.063 0.000 1.052 215 K CA 1.213 57.471 56.287 -0.049 0.000 0.961 215 K CB -0.052 32.413 32.500 -0.057 0.000 0.741 215 K HN 0.365 nan 8.250 nan 0.000 0.452 216 V N -1.106 118.775 119.914 -0.054 0.000 2.788 216 V HA 0.099 4.219 4.120 -0.000 0.000 0.251 216 V C 0.848 176.930 176.094 -0.019 0.000 1.068 216 V CA 0.684 62.956 62.300 -0.047 0.000 1.090 216 V CB -0.295 31.511 31.823 -0.028 0.000 0.710 216 V HN 0.051 nan 8.190 nan 0.000 0.467 217 L N 0.945 122.157 121.223 -0.019 0.000 2.457 217 L HA 0.444 4.784 4.340 -0.000 0.000 0.252 217 L C -1.933 174.930 176.870 -0.012 0.000 1.132 217 L CA -1.493 53.339 54.840 -0.012 0.000 0.938 217 L CB 1.695 43.745 42.059 -0.014 0.000 1.246 217 L HN 0.024 nan 8.230 nan 0.000 0.476 218 P HA -0.229 nan 4.420 nan 0.000 0.217 218 P C 1.391 178.687 177.300 -0.007 0.000 1.148 218 P CA 1.082 64.176 63.100 -0.010 0.000 0.828 218 P CB 0.189 31.885 31.700 -0.007 0.000 0.783 219 E N 0.100 120.297 120.200 -0.006 0.000 2.267 219 E HA -0.163 4.187 4.350 -0.000 0.000 0.197 219 E C 1.472 178.071 176.600 -0.002 0.000 0.998 219 E CA 1.135 57.533 56.400 -0.004 0.000 0.830 219 E CB -1.087 28.610 29.700 -0.006 0.000 0.751 219 E HN 0.336 nan 8.360 nan 0.000 0.491 220 L N 0.935 122.156 121.223 -0.004 0.000 2.607 220 L HA 0.155 4.494 4.340 -0.000 0.000 0.228 220 L C 0.679 177.548 176.870 -0.002 0.000 1.123 220 L CA -0.515 54.324 54.840 -0.001 0.000 0.890 220 L CB -0.244 41.814 42.059 -0.002 0.000 1.103 220 L HN -0.030 nan 8.230 nan 0.000 0.468 221 N N 1.067 119.764 118.700 -0.005 0.000 2.359 221 N HA 0.056 4.795 4.740 -0.000 0.000 0.261 221 N C 1.254 176.762 175.510 -0.003 0.000 1.267 221 N CA 1.431 54.477 53.050 -0.006 0.000 0.864 221 N CB 0.562 39.044 38.487 -0.008 0.000 1.063 221 N HN 0.307 nan 8.380 nan 0.000 0.474 222 G N 2.903 111.701 108.800 -0.004 0.000 2.184 222 G HA2 -0.333 3.626 3.960 -0.000 0.000 0.264 222 G HA3 -0.333 3.626 3.960 -0.000 0.000 0.264 222 G C 0.848 175.750 174.900 0.004 0.000 0.975 222 G CA 0.720 45.819 45.100 -0.001 0.000 0.642 222 G HN 0.655 nan 8.290 nan 0.000 0.536 223 K N -0.764 119.640 120.400 0.006 0.000 2.361 223 K HA 0.460 4.779 4.320 -0.000 0.000 0.194 223 K C 0.569 177.179 176.600 0.017 0.000 1.032 223 K CA 0.324 56.620 56.287 0.014 0.000 1.048 223 K CB 0.409 32.919 32.500 0.017 0.000 0.842 223 K HN 0.398 nan 8.250 nan 0.000 0.526 224 L N -0.122 121.106 121.223 0.009 0.000 2.431 224 L HA 0.384 4.724 4.340 -0.000 0.000 0.266 224 L C -0.408 176.461 176.870 -0.001 0.000 0.978 224 L CA -0.646 54.199 54.840 0.007 0.000 0.822 224 L CB 2.305 44.366 42.059 0.004 0.000 1.310 224 L HN -0.198 nan 8.230 nan 0.000 0.409 225 T N 0.572 115.126 114.554 -0.001 0.000 2.696 225 T HA 0.938 5.288 4.350 -0.000 0.000 0.291 225 T C -0.673 174.018 174.700 -0.015 0.000 1.095 225 T CA 0.095 62.188 62.100 -0.012 0.000 1.026 225 T CB 2.245 71.105 68.868 -0.014 0.000 1.390 225 T HN 0.935 nan 8.240 nan 0.000 0.513 226 G N 0.418 109.200 108.800 -0.029 0.000 2.341 226 G HA2 0.552 4.512 3.960 -0.000 0.000 0.299 226 G HA3 0.552 4.512 3.960 -0.000 0.000 0.299 226 G C -1.723 173.134 174.900 -0.071 0.000 1.274 226 G CA -0.101 44.975 45.100 -0.040 0.000 0.853 226 G HN 1.023 nan 8.290 nan 0.000 0.493 227 M N -1.849 117.691 119.600 -0.100 0.000 3.517 227 M HA 0.942 5.422 4.480 -0.000 0.000 0.293 227 M C -0.664 175.517 176.300 -0.197 0.000 1.404 227 M CA -0.620 54.581 55.300 -0.165 0.000 0.837 227 M CB 1.135 33.597 32.600 -0.230 0.000 1.756 227 M HN 2.058 nan 8.290 nan 0.000 0.474 228 A N 0.018 122.659 122.820 -0.298 0.000 2.498 228 A HA 0.917 5.236 4.320 -0.000 0.000 0.298 228 A C -1.988 175.310 177.584 -0.478 0.000 1.075 228 A CA -0.575 51.315 52.037 -0.245 0.000 0.714 228 A CB 1.120 20.050 19.000 -0.118 0.000 1.299 228 A HN 0.664 nan 8.150 nan 0.000 0.407 229 F N 1.641 121.609 119.950 0.030 0.000 2.449 229 F HA 0.524 5.051 4.527 -0.000 0.000 0.342 229 F C 0.723 176.555 175.800 0.054 0.000 1.127 229 F CA -0.613 57.404 58.000 0.029 0.000 0.975 229 F CB 1.632 40.645 39.000 0.021 0.000 1.146 229 F HN 0.382 nan 8.300 nan 0.000 0.444 230 R N 2.797 123.415 120.500 0.197 0.000 2.265 230 R HA 0.581 4.921 4.340 -0.000 0.000 0.314 230 R C -0.563 175.825 176.300 0.147 0.000 1.053 230 R CA -0.403 55.791 56.100 0.156 0.000 0.931 230 R CB 1.270 31.624 30.300 0.091 0.000 1.024 230 R HN 0.590 nan 8.270 nan 0.000 0.457 231 V N 0.521 120.510 119.914 0.125 0.000 3.074 231 V HA 0.552 4.672 4.120 -0.000 0.000 0.314 231 V C -2.429 173.702 176.094 0.062 0.000 1.117 231 V CA -2.687 59.664 62.300 0.084 0.000 1.014 231 V CB 2.392 34.258 31.823 0.071 0.000 1.057 231 V HN 0.450 nan 8.190 nan 0.000 0.438 232 P HA 0.180 nan 4.420 nan 0.000 0.246 232 P C -0.061 177.253 177.300 0.024 0.000 1.675 232 P CA 0.497 63.616 63.100 0.032 0.000 0.908 232 P CB -0.912 30.801 31.700 0.023 0.000 1.890 233 T N -3.293 111.277 114.554 0.027 0.000 2.885 233 T HA 0.467 4.817 4.350 -0.000 0.000 0.285 233 T C -2.150 172.555 174.700 0.008 0.000 1.019 233 T CA -2.426 59.682 62.100 0.013 0.000 1.010 233 T CB 2.315 71.192 68.868 0.015 0.000 1.022 233 T HN -0.153 nan 8.240 nan 0.000 0.466 234 P HA 0.175 nan 4.420 nan 0.000 0.235 234 P C -0.068 177.217 177.300 -0.026 0.000 1.177 234 P CA 0.442 63.533 63.100 -0.015 0.000 0.785 234 P CB 0.108 31.788 31.700 -0.034 0.000 0.885 235 N N -1.531 117.145 118.700 -0.040 0.000 3.043 235 N HA 0.325 5.065 4.740 -0.000 0.000 0.243 235 N C -1.910 173.566 175.510 -0.057 0.000 1.347 235 N CA -0.324 52.697 53.050 -0.048 0.000 0.896 235 N CB 1.125 39.581 38.487 -0.053 0.000 1.501 235 N HN -0.279 nan 8.380 nan 0.000 0.504 236 V N 0.141 119.999 119.914 -0.094 0.000 3.345 236 V HA -0.075 4.045 4.120 -0.000 0.000 0.481 236 V C -0.728 175.236 176.094 -0.217 0.000 0.682 236 V CA 0.285 62.521 62.300 -0.107 0.000 2.024 236 V CB -1.396 30.448 31.823 0.034 0.000 2.475 236 V HN 0.795 nan 8.190 nan 0.000 0.501 237 S N 2.252 117.655 115.700 -0.495 0.000 2.667 237 S HA 0.920 5.390 4.470 -0.000 0.000 0.292 237 S C -0.622 173.657 174.600 -0.536 0.000 1.126 237 S CA -0.311 57.483 58.200 -0.677 0.000 0.881 237 S CB 2.575 64.972 63.200 -1.338 0.000 1.132 237 S HN 1.636 nan 8.310 nan 0.000 0.492 238 V N 1.544 121.261 119.914 -0.327 0.000 2.733 238 V HA 0.604 4.724 4.120 -0.000 0.000 0.306 238 V C -1.196 174.857 176.094 -0.069 0.000 1.084 238 V CA -0.484 61.611 62.300 -0.341 0.000 0.905 238 V CB 1.879 33.107 31.823 -0.992 0.000 1.010 238 V HN 0.690 nan 8.190 nan 0.000 0.424 239 V N 5.386 125.298 119.914 -0.003 0.000 2.509 239 V HA 0.459 4.578 4.120 -0.000 0.000 0.284 239 V C -0.331 175.692 176.094 -0.118 0.000 1.047 239 V CA -0.169 62.124 62.300 -0.012 0.000 0.952 239 V CB 1.714 33.532 31.823 -0.007 0.000 0.988 239 V HN 0.940 nan 8.190 nan 0.000 0.469 240 D N 4.951 125.307 120.400 -0.072 0.000 2.454 240 D HA 0.298 4.938 4.640 -0.000 0.000 0.247 240 D C -1.135 175.139 176.300 -0.043 0.000 1.129 240 D CA -0.417 53.535 54.000 -0.081 0.000 0.877 240 D CB 1.501 42.265 40.800 -0.060 0.000 1.082 240 D HN 0.321 nan 8.370 nan 0.000 0.537 241 L N 3.539 124.739 121.223 -0.039 0.000 2.298 241 L HA 0.509 4.849 4.340 -0.000 0.000 0.284 241 L C -0.708 176.138 176.870 -0.041 0.000 1.013 241 L CA -0.139 54.689 54.840 -0.020 0.000 0.824 241 L CB 1.709 43.773 42.059 0.008 0.000 1.221 241 L HN 0.179 nan 8.230 nan 0.000 0.418 242 T N 5.561 120.081 114.554 -0.057 0.000 2.801 242 T HA 0.577 4.927 4.350 -0.000 0.000 0.306 242 T C -0.359 174.301 174.700 -0.068 0.000 1.020 242 T CA -0.397 61.623 62.100 -0.133 0.000 0.948 242 T CB 0.640 69.410 68.868 -0.163 0.000 0.962 242 T HN 0.501 nan 8.240 nan 0.000 0.465 243 V N 1.798 121.671 119.914 -0.069 0.000 2.769 243 V HA 0.682 4.802 4.120 -0.000 0.000 0.312 243 V C -0.295 175.881 176.094 0.135 0.000 1.061 243 V CA -1.447 60.880 62.300 0.046 0.000 0.931 243 V CB 1.902 33.761 31.823 0.060 0.000 1.010 243 V HN 0.661 nan 8.190 nan 0.000 0.433 244 R N 3.047 123.673 120.500 0.210 0.000 2.294 244 R HA 0.669 5.009 4.340 -0.000 0.000 0.319 244 R C -1.104 175.286 176.300 0.151 0.000 0.984 244 R CA -0.564 55.687 56.100 0.251 0.000 0.861 244 R CB 1.549 31.972 30.300 0.204 0.000 1.104 244 R HN 0.707 nan 8.270 nan 0.000 0.451 245 L N 2.586 123.891 121.223 0.136 0.000 2.295 245 L HA 0.223 4.562 4.340 -0.000 0.000 0.285 245 L C 1.621 178.549 176.870 0.097 0.000 1.035 245 L CA -0.294 54.615 54.840 0.114 0.000 0.806 245 L CB 1.696 43.807 42.059 0.085 0.000 1.214 245 L HN 0.739 nan 8.230 nan 0.000 0.426 246 E N 3.101 123.360 120.200 0.100 0.000 2.007 246 E HA -0.162 4.187 4.350 -0.000 0.000 0.194 246 E C 0.706 177.356 176.600 0.083 0.000 0.999 246 E CA 1.199 57.646 56.400 0.079 0.000 0.811 246 E CB 0.300 30.042 29.700 0.071 0.000 0.762 246 E HN 0.464 nan 8.360 nan 0.000 0.450 247 K N 0.491 120.964 120.400 0.121 0.000 2.234 247 K HA 0.314 4.634 4.320 -0.000 0.000 0.282 247 K C -1.117 175.539 176.600 0.093 0.000 1.039 247 K CA -0.132 56.231 56.287 0.127 0.000 0.928 247 K CB 1.225 33.837 32.500 0.188 0.000 1.039 247 K HN 0.172 nan 8.250 nan 0.000 0.470 248 A N 2.991 125.840 122.820 0.048 0.000 2.524 248 A HA 0.405 4.725 4.320 -0.000 0.000 0.250 248 A C -0.445 177.102 177.584 -0.062 0.000 1.078 248 A CA 0.213 52.248 52.037 -0.003 0.000 0.761 248 A CB 0.015 19.021 19.000 0.010 0.000 1.012 248 A HN 0.772 nan 8.150 nan 0.000 0.500 249 A N 3.033 125.738 122.820 -0.191 0.000 2.402 249 A HA 0.673 4.992 4.320 -0.000 0.000 0.291 249 A C 0.227 177.670 177.584 -0.235 0.000 1.051 249 A CA 0.066 51.886 52.037 -0.363 0.000 0.716 249 A CB 0.537 18.835 19.000 -1.170 0.000 1.223 249 A HN 1.670 nan 8.150 nan 0.000 0.425 250 T N -0.144 114.336 114.554 -0.122 0.000 2.802 250 T HA 0.192 4.541 4.350 -0.000 0.000 0.305 250 T C 0.928 175.620 174.700 -0.013 0.000 1.053 250 T CA 0.332 62.416 62.100 -0.026 0.000 1.058 250 T CB 0.222 69.098 68.868 0.014 0.000 0.988 250 T HN 0.630 nan 8.240 nan 0.000 0.539 251 Y N 0.972 121.247 120.300 -0.041 0.000 2.274 251 Y HA -0.064 4.486 4.550 -0.000 0.000 0.290 251 Y C 2.520 178.446 175.900 0.043 0.000 1.145 251 Y CA 1.781 59.882 58.100 0.002 0.000 1.203 251 Y CB -0.223 38.256 38.460 0.031 0.000 0.984 251 Y HN 0.711 nan 8.280 nan 0.000 0.533 252 E N 0.157 120.407 120.200 0.084 0.000 2.110 252 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 252 E C 2.046 178.636 176.600 -0.017 0.000 0.988 252 E CA 1.453 57.877 56.400 0.041 0.000 0.804 252 E CB -0.261 29.480 29.700 0.069 0.000 0.745 252 E HN 0.676 nan 8.360 nan 0.000 0.458 253 Q N -0.057 119.725 119.800 -0.029 0.000 2.119 253 Q HA -0.045 4.295 4.340 -0.000 0.000 0.201 253 Q C 2.388 178.402 176.000 0.024 0.000 0.972 253 Q CA 0.771 56.576 55.803 0.004 0.000 0.847 253 Q CB -0.046 28.696 28.738 0.008 0.000 0.903 253 Q HN 0.289 nan 8.270 nan 0.000 0.433 254 I N 0.833 121.308 120.570 -0.158 0.000 2.179 254 I HA -0.304 3.866 4.170 -0.000 0.000 0.242 254 I C 2.149 178.139 176.117 -0.211 0.000 1.088 254 I CA 1.274 62.479 61.300 -0.158 0.000 1.357 254 I CB -0.199 37.615 38.000 -0.309 0.000 1.051 254 I HN 0.105 nan 8.210 nan 0.000 0.409 255 K N 0.857 121.109 120.400 -0.248 0.000 2.044 255 K HA -0.222 4.098 4.320 -0.000 0.000 0.210 255 K C 2.238 178.757 176.600 -0.135 0.000 1.049 255 K CA 1.810 58.061 56.287 -0.061 0.000 0.927 255 K CB -0.359 32.192 32.500 0.086 0.000 0.713 255 K HN 0.356 nan 8.250 nan 0.000 0.443 256 A N 1.214 123.968 122.820 -0.110 0.000 1.898 256 A HA -0.078 4.241 4.320 -0.000 0.000 0.216 256 A C 2.349 179.844 177.584 -0.149 0.000 1.181 256 A CA 1.731 53.688 52.037 -0.133 0.000 0.620 256 A CB -0.675 18.291 19.000 -0.057 0.000 0.819 256 A HN 0.346 nan 8.150 nan 0.000 0.442 257 A N -0.527 122.242 122.820 -0.085 0.000 1.902 257 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 257 A C 2.230 179.705 177.584 -0.182 0.000 1.181 257 A CA 1.836 53.808 52.037 -0.109 0.000 0.623 257 A CB -0.898 18.075 19.000 -0.045 0.000 0.818 257 A HN 0.377 nan 8.150 nan 0.000 0.443 258 V N 0.068 119.831 119.914 -0.251 0.000 2.307 258 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 258 V C 2.514 178.470 176.094 -0.230 0.000 1.045 258 V CA 2.309 64.435 62.300 -0.290 0.000 1.024 258 V CB -0.640 30.818 31.823 -0.608 0.000 0.651 258 V HN 0.656 nan 8.190 nan 0.000 0.449 259 K N 0.194 120.339 120.400 -0.425 0.000 2.063 259 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 259 K C 2.187 178.621 176.600 -0.277 0.000 1.048 259 K CA 1.610 57.550 56.287 -0.578 0.000 0.928 259 K CB -0.324 31.612 32.500 -0.940 0.000 0.713 259 K HN 0.440 nan 8.250 nan 0.000 0.442 260 A N 0.859 123.547 122.820 -0.220 0.000 1.898 260 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 260 A C 2.295 179.812 177.584 -0.112 0.000 1.181 260 A CA 1.797 53.748 52.037 -0.144 0.000 0.620 260 A CB -0.754 18.170 19.000 -0.126 0.000 0.819 260 A HN 0.461 nan 8.150 nan 0.000 0.442 261 A N -0.213 122.537 122.820 -0.116 0.000 1.930 261 A HA 0.199 4.519 4.320 -0.000 0.000 0.217 261 A C 2.457 180.004 177.584 -0.062 0.000 1.175 261 A CA 1.913 53.896 52.037 -0.090 0.000 0.627 261 A CB -0.886 18.055 19.000 -0.098 0.000 0.815 261 A HN 1.010 nan 8.150 nan 0.000 0.443 262 A N -0.050 122.738 122.820 -0.052 0.000 1.933 262 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 262 A C 1.815 179.393 177.584 -0.011 0.000 1.175 262 A CA 1.576 53.611 52.037 -0.004 0.000 0.628 262 A CB -0.404 18.630 19.000 0.057 0.000 0.814 262 A HN 0.624 nan 8.150 nan 0.000 0.444 263 E N -0.742 119.436 120.200 -0.037 0.000 2.478 263 E HA 0.183 4.533 4.350 -0.000 0.000 0.194 263 E C 1.282 177.861 176.600 -0.034 0.000 1.045 263 E CA 0.138 56.520 56.400 -0.031 0.000 0.868 263 E CB 0.195 29.868 29.700 -0.044 0.000 0.885 263 E HN 0.578 nan 8.360 nan 0.000 0.505 264 G N 0.814 109.588 108.800 -0.043 0.000 3.410 264 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.189 264 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.189 264 G C 0.598 175.473 174.900 -0.040 0.000 1.404 264 G CA -0.337 44.737 45.100 -0.043 0.000 0.898 264 G HN 0.034 nan 8.290 nan 0.000 0.650 265 E N -0.768 119.405 120.200 -0.046 0.000 2.333 265 E HA 0.039 4.389 4.350 -0.000 0.000 0.198 265 E C 1.825 178.394 176.600 -0.052 0.000 1.007 265 E CA 0.790 57.163 56.400 -0.045 0.000 0.845 265 E CB -0.111 29.561 29.700 -0.047 0.000 0.766 265 E HN 0.319 nan 8.360 nan 0.000 0.507 266 M N 0.297 119.866 119.600 -0.053 0.000 2.576 266 M HA 0.129 4.609 4.480 -0.000 0.000 0.322 266 M C -0.218 176.059 176.300 -0.040 0.000 1.184 266 M CA -0.276 54.989 55.300 -0.058 0.000 0.967 266 M CB 0.697 33.261 32.600 -0.060 0.000 1.372 266 M HN -0.211 nan 8.290 nan 0.000 0.509 267 K N 0.587 120.969 120.400 -0.030 0.000 2.484 267 K HA 0.154 4.474 4.320 -0.000 0.000 0.280 267 K C 1.126 177.717 176.600 -0.015 0.000 1.013 267 K CA 1.316 57.595 56.287 -0.013 0.000 1.029 267 K CB 0.301 32.795 32.500 -0.011 0.000 0.902 267 K HN 0.498 nan 8.250 nan 0.000 0.481 268 G N 1.901 110.702 108.800 0.002 0.000 2.225 268 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.254 268 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.254 268 G C 0.542 175.434 174.900 -0.012 0.000 0.988 268 G CA 0.333 45.433 45.100 0.000 0.000 0.625 268 G HN 0.467 nan 8.290 nan 0.000 0.527 269 V N 0.196 120.094 119.914 -0.028 0.000 2.735 269 V HA 0.457 4.577 4.120 -0.000 0.000 0.234 269 V C 1.414 177.505 176.094 -0.004 0.000 1.121 269 V CA 0.946 63.218 62.300 -0.046 0.000 1.160 269 V CB 0.124 31.886 31.823 -0.102 0.000 0.908 269 V HN 0.314 nan 8.190 nan 0.000 0.495 270 L N 1.070 122.295 121.223 0.004 0.000 2.275 270 L HA 0.696 5.036 4.340 -0.000 0.000 0.288 270 L C 0.236 177.157 176.870 0.084 0.000 1.046 270 L CA -0.015 54.849 54.840 0.041 0.000 0.805 270 L CB 1.001 43.071 42.059 0.018 0.000 1.193 270 L HN 0.358 nan 8.230 nan 0.000 0.426 271 G N 2.890 111.772 108.800 0.137 0.000 2.597 271 G HA2 0.447 4.407 3.960 -0.000 0.000 0.317 271 G HA3 0.447 4.407 3.960 -0.000 0.000 0.317 271 G C -2.242 172.839 174.900 0.302 0.000 1.230 271 G CA -0.344 44.871 45.100 0.192 0.000 0.996 271 G HN 0.541 nan 8.290 nan 0.000 0.490 272 Y N -0.473 119.932 120.300 0.174 0.000 2.401 272 Y HA 0.613 5.163 4.550 -0.000 0.000 0.330 272 Y C -0.575 175.457 175.900 0.220 0.000 1.071 272 Y CA -0.661 57.576 58.100 0.229 0.000 1.049 272 Y CB 2.372 40.927 38.460 0.157 0.000 1.239 272 Y HN 0.757 nan 8.280 nan 0.000 0.437 273 T N 4.127 118.511 114.554 -0.282 0.000 2.903 273 T HA 0.394 4.744 4.350 -0.000 0.000 0.299 273 T C -0.439 174.060 174.700 -0.335 0.000 1.093 273 T CA -0.432 61.568 62.100 -0.167 0.000 1.002 273 T CB 1.618 70.536 68.868 0.084 0.000 1.127 273 T HN 0.855 nan 8.240 nan 0.000 0.488 274 E N 1.324 121.457 120.200 -0.113 0.000 2.660 274 E HA 0.180 4.530 4.350 -0.000 0.000 0.216 274 E C -0.713 175.894 176.600 0.011 0.000 0.986 274 E CA -0.365 56.013 56.400 -0.037 0.000 1.037 274 E CB 0.609 30.350 29.700 0.069 0.000 1.041 274 E HN 0.517 nan 8.360 nan 0.000 0.480 275 D N 1.103 121.509 120.400 0.010 0.000 2.354 275 D HA 0.057 4.697 4.640 -0.000 0.000 0.247 275 D C 0.024 176.329 176.300 0.007 0.000 1.138 275 D CA -0.053 53.949 54.000 0.005 0.000 0.958 275 D CB 0.722 41.511 40.800 -0.018 0.000 1.144 275 D HN -0.086 nan 8.370 nan 0.000 0.458 276 D N 1.073 121.469 120.400 -0.007 0.000 2.801 276 D HA 0.057 4.697 4.640 -0.000 0.000 0.232 276 D C 0.199 176.483 176.300 -0.027 0.000 1.128 276 D CA -0.008 53.991 54.000 -0.002 0.000 1.003 276 D CB -0.024 40.772 40.800 -0.007 0.000 1.110 276 D HN 0.111 nan 8.370 nan 0.000 0.477 277 V N -1.015 118.887 119.914 -0.020 0.000 3.003 277 V HA 0.500 4.620 4.120 -0.000 0.000 0.305 277 V C 0.629 176.651 176.094 -0.120 0.000 1.078 277 V CA -0.627 61.597 62.300 -0.128 0.000 1.083 277 V CB 1.364 33.096 31.823 -0.152 0.000 1.039 277 V HN 0.081 nan 8.190 nan 0.000 0.481 278 V N 0.311 120.051 119.914 -0.290 0.000 3.164 278 V HA 0.651 4.771 4.120 -0.000 0.000 0.313 278 V C 1.325 177.045 176.094 -0.624 0.000 1.188 278 V CA 0.071 62.186 62.300 -0.308 0.000 1.058 278 V CB 0.876 32.622 31.823 -0.128 0.000 1.110 278 V HN 1.187 nan 8.190 nan 0.000 0.453 279 S N 0.029 115.433 115.700 -0.493 0.000 2.368 279 S HA -0.212 4.258 4.470 -0.000 0.000 0.225 279 S C 1.792 176.255 174.600 -0.228 0.000 1.030 279 S CA 2.010 59.961 58.200 -0.417 0.000 0.999 279 S CB -1.419 61.802 63.200 0.034 0.000 0.844 279 S HN 1.524 nan 8.310 nan 0.000 0.459 280 T N -0.081 114.355 114.554 -0.198 0.000 2.929 280 T HA -0.086 4.264 4.350 -0.000 0.000 0.271 280 T C 1.133 175.684 174.700 -0.248 0.000 1.085 280 T CA 1.291 63.291 62.100 -0.166 0.000 1.125 280 T CB -0.655 68.134 68.868 -0.131 0.000 0.874 280 T HN 0.304 nan 8.240 nan 0.000 0.494 281 D N 0.694 120.836 120.400 -0.430 0.000 2.350 281 D HA 0.023 4.663 4.640 -0.000 0.000 0.216 281 D C 0.623 176.387 176.300 -0.892 0.000 0.968 281 D CA 0.706 54.305 54.000 -0.668 0.000 0.894 281 D CB -0.223 40.059 40.800 -0.864 0.000 0.909 281 D HN 0.544 nan 8.370 nan 0.000 0.520 282 F N -0.186 119.621 119.950 -0.237 0.000 2.661 282 F HA 0.168 4.695 4.527 0.000 0.000 0.306 282 F C 0.686 176.458 175.800 -0.047 0.000 1.094 282 F CA -0.919 57.002 58.000 -0.132 0.000 1.254 282 F CB -0.352 38.566 39.000 -0.136 0.000 1.040 282 F HN -0.306 nan 8.300 nan 0.000 0.562 283 N N 1.237 119.958 118.700 0.034 0.000 2.429 283 N HA 0.336 5.075 4.740 -0.000 0.000 0.271 283 N C 1.032 176.615 175.510 0.122 0.000 1.272 283 N CA 1.358 54.453 53.050 0.075 0.000 0.921 283 N CB 0.272 38.755 38.487 -0.007 0.000 1.128 283 N HN 0.475 nan 8.380 nan 0.000 0.481 284 G N 2.070 110.991 108.800 0.202 0.000 2.179 284 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.220 284 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.220 284 G C -0.105 174.853 174.900 0.096 0.000 0.990 284 G CA -0.383 44.795 45.100 0.131 0.000 0.646 284 G HN 0.573 nan 8.290 nan 0.000 0.517 285 E N 0.777 121.063 120.200 0.144 0.000 2.415 285 E HA 0.375 4.725 4.350 -0.000 0.000 0.263 285 E C 0.873 177.552 176.600 0.132 0.000 0.995 285 E CA 0.106 56.606 56.400 0.167 0.000 0.915 285 E CB 1.514 31.388 29.700 0.291 0.000 0.951 285 E HN 0.215 nan 8.360 nan 0.000 0.449 289 S N 1.008 116.745 115.700 0.062 0.000 2.536 289 S HA 0.573 5.043 4.470 -0.000 0.000 0.246 289 S C -1.195 173.459 174.600 0.090 0.000 1.077 289 S CA -0.361 57.873 58.200 0.056 0.000 1.091 289 S CB 1.096 64.305 63.200 0.015 0.000 1.148 289 S HN 0.386 nan 8.310 nan 0.000 0.447 290 V N 5.905 125.860 119.914 0.067 0.000 2.294 290 V HA 0.429 4.549 4.120 -0.000 0.000 0.272 290 V C 0.004 176.165 176.094 0.112 0.000 1.027 290 V CA -0.704 61.639 62.300 0.072 0.000 0.823 290 V CB 0.260 32.043 31.823 -0.067 0.000 1.030 290 V HN 0.848 nan 8.190 nan 0.000 0.457 291 F N 4.264 124.235 119.950 0.035 0.000 2.571 291 F HA 0.156 4.683 4.527 -0.000 0.000 0.384 291 F C 0.742 176.524 175.800 -0.031 0.000 1.058 291 F CA 0.150 58.157 58.000 0.012 0.000 1.200 291 F CB 0.452 39.493 39.000 0.069 0.000 1.077 291 F HN 0.513 nan 8.300 nan 0.000 0.558 292 D N 5.939 125.988 120.400 -0.584 0.000 2.479 292 D HA 0.270 4.910 4.640 -0.000 0.000 0.218 292 D C 0.820 176.743 176.300 -0.628 0.000 1.131 292 D CA 0.256 54.039 54.000 -0.362 0.000 0.916 292 D CB 1.219 41.986 40.800 -0.056 0.000 1.022 292 D HN 0.719 nan 8.370 nan 0.000 0.515 293 A N 4.471 127.011 122.820 -0.467 0.000 1.908 293 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 293 A C 1.931 179.566 177.584 0.085 0.000 1.181 293 A CA 1.263 53.220 52.037 -0.134 0.000 0.627 293 A CB -0.102 18.904 19.000 0.010 0.000 0.818 293 A HN 0.511 nan 8.150 nan 0.000 0.445 294 K N -0.675 119.734 120.400 0.014 0.000 2.366 294 K HA 0.173 4.493 4.320 -0.000 0.000 0.198 294 K C 1.951 178.537 176.600 -0.023 0.000 1.044 294 K CA 0.643 56.948 56.287 0.031 0.000 0.973 294 K CB -0.083 32.434 32.500 0.027 0.000 0.767 294 K HN 0.451 nan 8.250 nan 0.000 0.475 295 A N 1.420 124.210 122.820 -0.051 0.000 2.030 295 A HA 0.119 4.439 4.320 -0.000 0.000 0.215 295 A C 1.327 178.840 177.584 -0.119 0.000 1.164 295 A CA 0.551 52.547 52.037 -0.069 0.000 0.697 295 A CB -0.318 18.653 19.000 -0.049 0.000 0.827 295 A HN 0.288 nan 8.150 nan 0.000 0.457 296 G N -0.823 107.906 108.800 -0.119 0.000 2.636 296 G HA2 0.440 4.400 3.960 -0.000 0.000 0.246 296 G HA3 0.440 4.400 3.960 -0.000 0.000 0.246 296 G C -0.553 174.170 174.900 -0.295 0.000 1.216 296 G CA -0.054 44.987 45.100 -0.098 0.000 0.854 296 G HN 0.507 nan 8.290 nan 0.000 0.572 297 I N -0.125 120.280 120.570 -0.275 0.000 2.680 297 I HA 0.574 4.744 4.170 -0.000 0.000 0.291 297 I C -0.257 175.717 176.117 -0.238 0.000 1.244 297 I CA -0.809 60.288 61.300 -0.338 0.000 1.042 297 I CB 1.883 39.757 38.000 -0.211 0.000 1.277 297 I HN 0.709 nan 8.210 nan 0.000 0.423 298 A N 5.853 128.530 122.820 -0.237 0.000 2.312 298 A HA 0.519 4.839 4.320 -0.000 0.000 0.326 298 A C 0.037 177.590 177.584 -0.052 0.000 1.172 298 A CA -0.483 51.502 52.037 -0.088 0.000 0.821 298 A CB 1.415 20.417 19.000 0.003 0.000 1.166 298 A HN 0.834 nan 8.150 nan 0.000 0.493 299 L N 1.699 122.929 121.223 0.011 0.000 2.127 299 L HA 0.161 4.500 4.340 -0.000 0.000 0.203 299 L C 0.681 177.599 176.870 0.081 0.000 1.080 299 L CA 2.152 57.041 54.840 0.080 0.000 0.768 299 L CB -0.505 41.690 42.059 0.227 0.000 0.924 299 L HN 0.988 nan 8.230 nan 0.000 0.444 300 N N -4.109 114.655 118.700 0.107 0.000 3.418 300 N HA 0.191 4.931 4.740 -0.000 0.000 0.316 300 N C -0.183 175.369 175.510 0.069 0.000 1.601 300 N CA -0.317 52.780 53.050 0.078 0.000 0.805 300 N CB -0.234 38.300 38.487 0.078 0.000 1.873 300 N HN -0.262 nan 8.380 nan 0.000 0.615 301 D N -1.331 119.096 120.400 0.045 0.000 2.371 301 D HA 0.039 4.678 4.640 -0.000 0.000 0.221 301 D C -0.113 176.195 176.300 0.014 0.000 0.986 301 D CA 0.987 54.995 54.000 0.013 0.000 0.899 301 D CB -0.432 40.367 40.800 -0.001 0.000 0.902 301 D HN 0.503 nan 8.370 nan 0.000 0.530 302 N N -1.019 117.723 118.700 0.069 0.000 2.177 302 N HA 0.122 4.862 4.740 -0.000 0.000 0.218 302 N C -0.854 174.789 175.510 0.220 0.000 1.182 302 N CA -0.202 52.907 53.050 0.099 0.000 0.882 302 N CB 0.938 39.470 38.487 0.075 0.000 1.052 302 N HN -0.079 nan 8.380 nan 0.000 0.519 303 F N 1.120 121.071 119.950 0.003 0.000 2.730 303 F HA 0.574 5.101 4.527 -0.000 0.000 0.335 303 F C -1.358 174.454 175.800 0.020 0.000 1.212 303 F CA -1.238 56.769 58.000 0.012 0.000 1.016 303 F CB 1.061 40.065 39.000 0.007 0.000 1.290 303 F HN -0.301 nan 8.300 nan 0.000 0.495 304 V N 6.095 125.847 119.914 -0.270 0.000 3.012 304 V HA 0.548 4.668 4.120 -0.000 0.000 0.307 304 V C -1.729 174.237 176.094 -0.215 0.000 1.166 304 V CA -0.727 61.473 62.300 -0.166 0.000 0.974 304 V CB 2.352 34.192 31.823 0.028 0.000 1.040 304 V HN 0.719 nan 8.190 nan 0.000 0.428 305 K N 5.912 126.225 120.400 -0.145 0.000 2.394 305 K HA 0.672 4.992 4.320 -0.000 0.000 0.260 305 K C -1.636 174.961 176.600 -0.004 0.000 0.967 305 K CA -0.592 55.624 56.287 -0.118 0.000 0.855 305 K CB 1.226 33.631 32.500 -0.160 0.000 1.101 305 K HN 0.711 nan 8.250 nan 0.000 0.433 306 L N 4.448 125.692 121.223 0.034 0.000 2.317 306 L HA 0.539 4.878 4.340 -0.000 0.000 0.281 306 L C -0.405 176.441 176.870 -0.041 0.000 1.024 306 L CA -1.251 53.655 54.840 0.110 0.000 0.810 306 L CB 1.783 44.009 42.059 0.278 0.000 1.240 306 L HN 0.398 nan 8.230 nan 0.000 0.427 307 V N 1.404 121.200 119.914 -0.198 0.000 2.495 307 V HA 0.724 4.843 4.120 -0.000 0.000 0.298 307 V C -0.644 175.225 176.094 -0.375 0.000 1.031 307 V CA 0.035 62.148 62.300 -0.311 0.000 0.871 307 V CB 1.935 33.537 31.823 -0.367 0.000 0.988 307 V HN 0.768 nan 8.190 nan 0.000 0.432 308 S N 5.914 121.427 115.700 -0.312 0.000 2.614 308 S HA 0.657 5.127 4.470 -0.000 0.000 0.288 308 S C -1.265 173.196 174.600 -0.232 0.000 1.137 308 S CA -0.598 57.490 58.200 -0.187 0.000 0.992 308 S CB 0.832 64.041 63.200 0.016 0.000 1.026 308 S HN 0.808 nan 8.310 nan 0.000 0.486 309 W N 4.113 125.281 121.300 -0.219 0.000 2.303 309 W HA 0.599 5.259 4.660 0.000 0.000 0.334 309 W C -0.393 176.086 176.519 -0.066 0.000 1.197 309 W CA -0.284 56.880 57.345 -0.302 0.000 1.262 309 W CB 0.687 29.561 29.460 -0.977 0.000 1.153 309 W HN 0.659 nan 8.180 nan 0.000 0.596 310 Y N -0.658 119.678 120.300 0.060 0.000 2.482 310 Y HA 0.270 4.820 4.550 -0.000 0.000 0.334 310 Y C -0.951 175.010 175.900 0.102 0.000 1.091 310 Y CA -2.349 55.785 58.100 0.056 0.000 1.027 310 Y CB 0.522 39.008 38.460 0.045 0.000 1.306 310 Y HN 0.326 nan 8.280 nan 0.000 0.446 311 D N 3.853 124.359 120.400 0.177 0.000 2.348 311 D HA 0.001 4.641 4.640 -0.000 0.000 0.259 311 D C 0.752 177.153 176.300 0.169 0.000 1.296 311 D CA 0.260 54.338 54.000 0.130 0.000 0.931 311 D CB 0.535 41.447 40.800 0.185 0.000 1.067 311 D HN 0.834 nan 8.370 nan 0.000 0.503 312 N N 3.453 122.180 118.700 0.046 0.000 2.289 312 N HA -0.187 4.552 4.740 -0.000 0.000 0.184 312 N C 0.893 176.527 175.510 0.207 0.000 1.016 312 N CA 0.924 54.077 53.050 0.172 0.000 0.872 312 N CB 0.095 38.588 38.487 0.009 0.000 0.973 312 N HN 0.553 nan 8.380 nan 0.000 0.433 313 E N 0.329 120.637 120.200 0.180 0.000 2.030 313 E HA 0.001 4.351 4.350 -0.000 0.000 0.189 313 E C 1.716 178.422 176.600 0.177 0.000 0.974 313 E CA 1.340 57.855 56.400 0.193 0.000 0.807 313 E CB 0.010 29.852 29.700 0.238 0.000 0.771 313 E HN 0.329 nan 8.360 nan 0.000 0.451 314 T N 0.309 114.942 114.554 0.132 0.000 2.770 314 T HA -0.070 4.280 4.350 -0.000 0.000 0.263 314 T C 1.908 176.671 174.700 0.105 0.000 1.039 314 T CA 1.072 63.204 62.100 0.053 0.000 1.142 314 T CB -0.580 68.287 68.868 -0.002 0.000 0.868 314 T HN 0.307 nan 8.240 nan 0.000 0.435 315 G N 0.179 109.075 108.800 0.160 0.000 2.459 315 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 315 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 315 G C 1.401 176.395 174.900 0.156 0.000 1.183 315 G CA 0.784 45.978 45.100 0.158 0.000 0.776 315 G HN 0.504 nan 8.290 nan 0.000 0.552 316 Y N 1.921 122.287 120.300 0.111 0.000 2.181 316 Y HA -0.141 4.409 4.550 -0.000 0.000 0.288 316 Y C 3.190 179.139 175.900 0.082 0.000 1.146 316 Y CA 1.882 60.042 58.100 0.101 0.000 1.164 316 Y CB -0.148 38.387 38.460 0.126 0.000 0.982 316 Y HN 0.232 nan 8.280 nan 0.000 0.515 317 S N 0.405 116.208 115.700 0.172 0.000 2.368 317 S HA -0.207 4.263 4.470 -0.000 0.000 0.225 317 S C 1.774 176.373 174.600 -0.002 0.000 1.030 317 S CA 1.312 59.562 58.200 0.084 0.000 0.999 317 S CB -0.442 62.818 63.200 0.099 0.000 0.844 317 S HN 0.572 nan 8.310 nan 0.000 0.459 318 N N 0.921 119.623 118.700 0.004 0.000 2.149 318 N HA -0.084 4.656 4.740 -0.000 0.000 0.188 318 N C 1.470 176.962 175.510 -0.030 0.000 1.019 318 N CA 1.053 54.097 53.050 -0.010 0.000 0.857 318 N CB -0.135 38.354 38.487 0.004 0.000 0.997 318 N HN 0.187 nan 8.380 nan 0.000 0.426 319 K N 0.747 121.105 120.400 -0.070 0.000 2.288 319 K HA 0.065 4.385 4.320 -0.000 0.000 0.201 319 K C 1.938 178.499 176.600 -0.065 0.000 1.048 319 K CA 0.104 56.351 56.287 -0.068 0.000 0.956 319 K CB -0.379 32.050 32.500 -0.120 0.000 0.746 319 K HN -0.036 nan 8.250 nan 0.000 0.461 320 V N 0.854 120.660 119.914 -0.180 0.000 2.307 320 V HA -0.213 3.906 4.120 -0.000 0.000 0.245 320 V C 2.043 178.094 176.094 -0.073 0.000 1.045 320 V CA 1.500 63.710 62.300 -0.149 0.000 1.024 320 V CB -0.364 31.381 31.823 -0.131 0.000 0.651 320 V HN 0.206 nan 8.190 nan 0.000 0.449 321 L N -0.357 120.837 121.223 -0.049 0.000 2.017 321 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 321 L C 2.426 179.284 176.870 -0.020 0.000 1.073 321 L CA 1.616 56.432 54.840 -0.040 0.000 0.745 321 L CB -0.892 41.148 42.059 -0.032 0.000 0.894 321 L HN 0.312 nan 8.230 nan 0.000 0.432 322 D N 0.213 120.633 120.400 0.034 0.000 2.116 322 D HA -0.223 4.417 4.640 -0.000 0.000 0.193 322 D C 2.076 178.455 176.300 0.131 0.000 0.998 322 D CA 1.290 55.369 54.000 0.132 0.000 0.836 322 D CB -0.237 40.684 40.800 0.203 0.000 0.951 322 D HN 0.133 nan 8.370 nan 0.000 0.449 323 L N 0.704 121.948 121.223 0.036 0.000 2.093 323 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 323 L C 2.150 178.817 176.870 -0.338 0.000 1.085 323 L CA 1.135 55.745 54.840 -0.385 0.000 0.755 323 L CB -0.469 41.398 42.059 -0.321 0.000 0.904 323 L HN -0.002 nan 8.230 nan 0.000 0.435 324 I N -0.559 119.892 120.570 -0.198 0.000 2.179 324 I HA -0.314 3.856 4.170 -0.000 0.000 0.242 324 I C 2.569 178.576 176.117 -0.185 0.000 1.088 324 I CA 1.325 62.509 61.300 -0.193 0.000 1.357 324 I CB -0.607 37.311 38.000 -0.138 0.000 1.051 324 I HN 0.329 nan 8.210 nan 0.000 0.409 325 A N -0.166 122.582 122.820 -0.121 0.000 1.902 325 A HA -0.311 4.009 4.320 -0.000 0.000 0.217 325 A C 2.177 179.687 177.584 -0.124 0.000 1.181 325 A CA 2.159 54.139 52.037 -0.094 0.000 0.623 325 A CB -1.012 17.967 19.000 -0.036 0.000 0.818 325 A HN 0.548 nan 8.150 nan 0.000 0.443 326 H N 0.693 119.614 119.070 -0.248 0.000 2.321 326 H HA -0.082 4.474 4.556 -0.000 0.000 0.300 326 H C 1.769 176.853 175.328 -0.407 0.000 1.087 326 H CA 2.008 57.870 56.048 -0.310 0.000 1.319 326 H CB -0.293 29.184 29.762 -0.474 0.000 1.379 326 H HN 0.555 nan 8.280 nan 0.000 0.501 327 I N -1.886 118.328 120.570 -0.595 0.000 3.176 327 I HA 0.017 4.187 4.170 -0.000 0.000 0.275 327 I C 1.044 176.964 176.117 -0.329 0.000 1.298 327 I CA 1.134 61.965 61.300 -0.781 0.000 1.445 327 I CB 0.049 37.399 38.000 -1.083 0.000 1.075 327 I HN 0.054 nan 8.210 nan 0.000 0.482 328 S N 0.399 115.942 115.700 -0.261 0.000 2.556 328 S HA 0.203 4.672 4.470 -0.000 0.000 0.216 328 S C 0.845 175.364 174.600 -0.135 0.000 0.970 328 S CA -0.349 57.756 58.200 -0.158 0.000 0.912 328 S CB -0.083 63.035 63.200 -0.137 0.000 0.790 328 S HN 0.375 nan 8.310 nan 0.000 0.504 329 K N 0.000 120.290 120.400 -0.183 0.000 2.780 329 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 329 K CA 0.000 56.196 56.287 -0.152 0.000 0.838 329 K CB 0.000 32.368 32.500 -0.220 0.000 1.064 329 K HN 0.000 nan 8.250 nan 0.000 0.543