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 2aaz_1_O DATA FIRST_RESID 16 DATA SEQUENCE PDHEEYQYLD LIRRIINVGE VRPDRTGTGT VALFAPPSFR FSLADNTLPL DATA SEQUENCE LTTKRVFLRG VIAELLWFVS GCTDAKMLSS QGVGIWDGNG SKEFLEKVGL DATA SEQUENCE GHRREGDLGP VYGFQWRHFG AEYTDADGDY KGKGVDQLQR VIDTIKNNPT DATA SEQUENCE DRRIILSAWN PKDLPLMALP PCHMFCQFFV SLPPXXXPGS KPKLSCLMYQ DATA SEQUENCE RSCDLGLGVP FNIASYALLT HMIALITDTE PHEFILQMGD AHVYRDHVEP DATA SEQUENCE LKTQLEREPR DFPKLKWARS KEEIGDIDGF KVEDFVVEGY KPWGKIDMKM DATA SEQUENCE SA 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 16 P HA 0.000 nan 4.420 nan 0.000 0.216 16 P C 0.000 177.341 177.300 0.068 0.000 1.155 16 P CA 0.000 63.073 63.100 -0.045 0.000 0.800 16 P CB 0.000 31.626 31.700 -0.123 0.000 0.726 17 D N -0.536 119.936 120.400 0.119 0.000 2.340 17 D HA -0.026 4.614 4.640 -0.000 0.000 0.220 17 D C 0.436 176.830 176.300 0.157 0.000 1.039 17 D CA 0.340 54.402 54.000 0.103 0.000 0.866 17 D CB 0.005 40.833 40.800 0.046 0.000 0.913 17 D HN 0.427 nan 8.370 nan 0.000 0.523 18 H N 2.093 121.269 119.070 0.177 0.000 3.046 18 H HA -0.016 4.540 4.556 -0.000 0.000 0.303 18 H C 0.924 176.288 175.328 0.060 0.000 1.002 18 H CA 0.745 56.825 56.048 0.052 0.000 1.460 18 H CB 0.672 30.392 29.762 -0.069 0.000 1.493 18 H HN 0.105 nan 8.280 nan 0.000 0.559 19 E N 3.185 123.437 120.200 0.087 0.000 2.273 19 E HA -0.235 4.115 4.350 -0.000 0.000 0.198 19 E C 1.624 178.442 176.600 0.363 0.000 1.002 19 E CA 1.096 57.625 56.400 0.216 0.000 0.828 19 E CB 0.176 30.104 29.700 0.379 0.000 0.747 19 E HN 0.736 nan 8.360 nan 0.000 0.491 20 E N 0.025 120.518 120.200 0.489 0.000 2.268 20 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 20 E C 1.180 177.817 176.600 0.062 0.000 0.995 20 E CA 0.615 57.176 56.400 0.268 0.000 0.836 20 E CB -0.025 29.638 29.700 -0.060 0.000 0.763 20 E HN 0.429 nan 8.360 nan 0.000 0.491 21 Y N 0.695 121.058 120.300 0.105 0.000 2.403 21 Y HA -0.184 4.366 4.550 -0.000 0.000 0.291 21 Y C 2.304 178.183 175.900 -0.034 0.000 1.143 21 Y CA 1.028 59.145 58.100 0.027 0.000 1.257 21 Y CB 0.099 38.565 38.460 0.011 0.000 0.984 21 Y HN 0.150 nan 8.280 nan 0.000 0.550 22 Q N -1.020 118.776 119.800 -0.007 0.000 2.050 22 Q HA -0.262 4.078 4.340 -0.000 0.000 0.202 22 Q C 1.864 177.629 176.000 -0.391 0.000 0.980 22 Q CA 2.021 57.636 55.803 -0.314 0.000 0.840 22 Q CB -0.432 27.850 28.738 -0.760 0.000 0.898 22 Q HN 0.658 nan 8.270 nan 0.000 0.424 23 Y N 1.090 121.140 120.300 -0.417 0.000 2.163 23 Y HA -0.185 4.365 4.550 -0.000 0.000 0.288 23 Y C 1.816 177.765 175.900 0.083 0.000 1.136 23 Y CA 1.298 59.353 58.100 -0.076 0.000 1.147 23 Y CB -0.091 38.419 38.460 0.082 0.000 0.987 23 Y HN -0.014 nan 8.280 nan 0.000 0.509 24 L N -0.082 121.217 121.223 0.127 0.000 2.046 24 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 24 L C 2.048 178.930 176.870 0.021 0.000 1.077 24 L CA 1.508 56.381 54.840 0.055 0.000 0.747 24 L CB -0.639 41.509 42.059 0.149 0.000 0.896 24 L HN 0.200 nan 8.230 nan 0.000 0.432 25 D N 0.031 120.471 120.400 0.068 0.000 2.144 25 D HA -0.168 4.472 4.640 -0.000 0.000 0.199 25 D C 2.054 178.375 176.300 0.035 0.000 0.984 25 D CA 0.988 55.018 54.000 0.050 0.000 0.834 25 D CB -0.129 40.704 40.800 0.056 0.000 0.955 25 D HN 0.112 nan 8.370 nan 0.000 0.465 26 L N 0.770 122.031 121.223 0.062 0.000 2.046 26 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 26 L C 2.077 178.946 176.870 -0.002 0.000 1.077 26 L CA 1.315 56.206 54.840 0.085 0.000 0.747 26 L CB -0.502 41.709 42.059 0.253 0.000 0.896 26 L HN 0.002 nan 8.230 nan 0.000 0.432 27 I N -0.688 119.831 120.570 -0.085 0.000 2.226 27 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 27 I C 2.738 178.830 176.117 -0.041 0.000 1.100 27 I CA 1.496 62.733 61.300 -0.105 0.000 1.374 27 I CB -0.378 37.502 38.000 -0.200 0.000 1.057 27 I HN 0.324 nan 8.210 nan 0.000 0.413 28 R N 1.088 121.572 120.500 -0.027 0.000 2.081 28 R HA -0.216 4.124 4.340 -0.000 0.000 0.235 28 R C 2.522 178.821 176.300 -0.001 0.000 1.131 28 R CA 1.612 57.707 56.100 -0.007 0.000 0.960 28 R CB -0.226 30.075 30.300 0.001 0.000 0.856 28 R HN 0.235 nan 8.270 nan 0.000 0.436 29 R N 0.484 120.985 120.500 0.003 0.000 2.066 29 R HA -0.092 4.248 4.340 -0.000 0.000 0.232 29 R C 2.263 178.567 176.300 0.007 0.000 1.131 29 R CA 1.708 57.812 56.100 0.007 0.000 0.955 29 R CB -0.276 30.033 30.300 0.015 0.000 0.851 29 R HN 0.287 nan 8.270 nan 0.000 0.432 30 I N 0.712 121.284 120.570 0.004 0.000 2.208 30 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 30 I C 2.261 178.383 176.117 0.008 0.000 1.097 30 I CA 1.350 62.654 61.300 0.006 0.000 1.363 30 I CB -0.226 37.774 38.000 0.001 0.000 1.051 30 I HN 0.238 nan 8.210 nan 0.000 0.413 31 I N 0.645 121.219 120.570 0.006 0.000 2.226 31 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 31 I C 2.079 178.201 176.117 0.008 0.000 1.100 31 I CA 1.696 63.002 61.300 0.010 0.000 1.374 31 I CB -0.558 37.449 38.000 0.011 0.000 1.057 31 I HN 0.323 nan 8.210 nan 0.000 0.413 32 N N 0.304 119.007 118.700 0.006 0.000 2.092 32 N HA -0.121 4.619 4.740 -0.000 0.000 0.189 32 N C 1.458 176.971 175.510 0.006 0.000 1.040 32 N CA 1.628 54.680 53.050 0.005 0.000 0.845 32 N CB 0.138 38.626 38.487 0.003 0.000 1.017 32 N HN 0.239 nan 8.380 nan 0.000 0.426 33 V N -2.322 117.597 119.914 0.007 0.000 3.427 33 V HA 0.447 4.567 4.120 -0.000 0.000 0.305 33 V C 0.792 176.893 176.094 0.011 0.000 1.412 33 V CA -0.582 61.723 62.300 0.008 0.000 1.086 33 V CB -0.036 31.792 31.823 0.009 0.000 0.964 33 V HN 0.078 nan 8.190 nan 0.000 0.439 34 G N 0.869 109.676 108.800 0.012 0.000 2.614 34 G HA2 0.308 4.268 3.960 -0.000 0.000 0.239 34 G HA3 0.308 4.268 3.960 -0.000 0.000 0.239 34 G C -0.339 174.567 174.900 0.010 0.000 1.240 34 G CA -0.159 44.950 45.100 0.014 0.000 0.842 34 G HN 0.613 nan 8.290 nan 0.000 0.584 35 E N 0.198 120.404 120.200 0.010 0.000 2.174 35 E HA 0.329 4.679 4.350 -0.000 0.000 0.282 35 E C -0.346 176.249 176.600 -0.009 0.000 0.992 35 E CA -0.720 55.681 56.400 0.002 0.000 0.803 35 E CB 1.210 30.912 29.700 0.003 0.000 1.090 35 E HN 0.144 nan 8.360 nan 0.000 0.396 36 V N 5.757 125.664 119.914 -0.011 0.000 2.479 36 V HA 0.192 4.312 4.120 -0.000 0.000 0.281 36 V C 0.260 176.337 176.094 -0.027 0.000 1.031 36 V CA 0.383 62.673 62.300 -0.018 0.000 1.038 36 V CB 0.253 32.069 31.823 -0.011 0.000 0.981 36 V HN 0.695 nan 8.190 nan 0.000 0.478 37 R N 4.678 125.151 120.500 -0.045 0.000 2.771 37 R HA 0.569 4.909 4.340 -0.000 0.000 0.274 37 R C -2.901 173.362 176.300 -0.061 0.000 0.987 37 R CA -1.796 54.272 56.100 -0.053 0.000 0.908 37 R CB 2.018 32.277 30.300 -0.068 0.000 1.213 37 R HN 0.385 nan 8.270 nan 0.000 0.468 38 P HA 0.196 nan 4.420 nan 0.000 0.278 38 P C -1.304 175.965 177.300 -0.052 0.000 1.266 38 P CA -0.300 62.779 63.100 -0.035 0.000 0.807 38 P CB 0.691 32.379 31.700 -0.020 0.000 1.094 39 D N -1.211 119.171 120.400 -0.031 0.000 2.643 39 D HA 0.137 4.777 4.640 -0.000 0.000 0.283 39 D C 0.577 176.890 176.300 0.021 0.000 1.242 39 D CA -0.729 53.251 54.000 -0.033 0.000 0.863 39 D CB 0.895 41.642 40.800 -0.089 0.000 1.382 39 D HN 0.207 nan 8.370 nan 0.000 0.444 40 R N -0.394 120.130 120.500 0.040 0.000 2.103 40 R HA -0.168 4.172 4.340 -0.000 0.000 0.242 40 R C 1.951 178.311 176.300 0.100 0.000 1.142 40 R CA 2.793 58.938 56.100 0.075 0.000 0.960 40 R CB -0.688 29.673 30.300 0.102 0.000 0.858 40 R HN 0.677 nan 8.270 nan 0.000 0.439 41 T N -3.567 111.064 114.554 0.127 0.000 2.915 41 T HA 0.064 4.414 4.350 -0.000 0.000 0.269 41 T C 1.528 176.285 174.700 0.094 0.000 1.071 41 T CA 1.246 63.422 62.100 0.127 0.000 1.132 41 T CB -0.052 68.904 68.868 0.147 0.000 0.878 41 T HN 0.524 nan 8.240 nan 0.000 0.479 42 G N 0.459 109.310 108.800 0.085 0.000 2.175 42 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.244 42 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.244 42 G C 1.091 176.028 174.900 0.061 0.000 0.982 42 G CA 0.992 46.128 45.100 0.059 0.000 0.641 42 G HN 1.071 nan 8.290 nan 0.000 0.527 43 T N -1.149 113.462 114.554 0.094 0.000 3.054 43 T HA 0.485 4.835 4.350 -0.000 0.000 0.259 43 T C 1.833 176.587 174.700 0.090 0.000 1.092 43 T CA 1.599 63.756 62.100 0.094 0.000 1.121 43 T CB 0.316 69.251 68.868 0.112 0.000 0.912 43 T HN 2.410 nan 8.240 nan 0.000 0.489 44 G N 0.580 109.425 108.800 0.076 0.000 2.712 44 G HA2 0.249 4.209 3.960 -0.000 0.000 0.686 44 G HA3 0.249 4.209 3.960 -0.000 0.000 0.686 44 G C -0.278 174.583 174.900 -0.065 0.000 1.321 44 G CA -0.164 44.935 45.100 -0.002 0.000 0.813 44 G HN 1.490 nan 8.290 nan 0.000 0.599 45 T N -3.306 111.165 114.554 -0.139 0.000 2.754 45 T HA 0.834 5.184 4.350 -0.000 0.000 0.296 45 T C -0.905 173.738 174.700 -0.095 0.000 1.205 45 T CA -0.011 61.974 62.100 -0.193 0.000 1.009 45 T CB 1.927 70.552 68.868 -0.406 0.000 1.368 45 T HN 2.252 nan 8.240 nan 0.000 0.509 46 V N 0.435 120.314 119.914 -0.057 0.000 2.531 46 V HA 0.879 4.999 4.120 -0.000 0.000 0.301 46 V C -0.527 175.572 176.094 0.008 0.000 1.034 46 V CA 0.013 62.302 62.300 -0.018 0.000 0.865 46 V CB 0.589 32.412 31.823 -0.000 0.000 0.995 46 V HN 1.592 nan 8.190 nan 0.000 0.424 47 A N 6.502 129.332 122.820 0.016 0.000 2.569 47 A HA 0.973 5.293 4.320 -0.000 0.000 0.290 47 A C -1.766 175.851 177.584 0.056 0.000 1.136 47 A CA -0.761 51.307 52.037 0.052 0.000 0.710 47 A CB 1.957 21.001 19.000 0.073 0.000 1.303 47 A HN 0.893 nan 8.150 nan 0.000 0.413 48 L N 0.264 121.533 121.223 0.076 0.000 2.422 48 L HA 0.567 4.907 4.340 -0.000 0.000 0.264 48 L C -1.373 175.585 176.870 0.147 0.000 0.984 48 L CA -0.451 54.440 54.840 0.086 0.000 0.819 48 L CB 2.212 44.294 42.059 0.040 0.000 1.330 48 L HN 0.760 nan 8.230 nan 0.000 0.410 49 F N 2.701 122.649 119.950 -0.004 0.000 2.421 49 F HA 0.631 5.158 4.527 0.000 0.000 0.337 49 F C 0.792 176.588 175.800 -0.006 0.000 1.105 49 F CA -0.319 57.681 58.000 -0.001 0.000 1.049 49 F CB 1.573 40.578 39.000 0.008 0.000 1.139 49 F HN 0.668 nan 8.300 nan 0.000 0.479 50 A N 4.775 127.104 122.820 -0.819 0.000 2.466 50 A HA -0.153 4.167 4.320 -0.000 0.000 0.295 50 A C -2.393 175.005 177.584 -0.310 0.000 1.465 50 A CA 0.394 52.026 52.037 -0.674 0.000 0.744 50 A CB -2.595 15.877 19.000 -0.879 0.000 1.098 50 A HN 0.539 nan 8.150 nan 0.000 0.402 51 P HA 0.440 nan 4.420 nan 0.000 0.276 51 P C -2.555 174.659 177.300 -0.144 0.000 1.261 51 P CA -1.492 61.525 63.100 -0.138 0.000 0.800 51 P CB -0.266 31.368 31.700 -0.110 0.000 1.066 52 P HA -0.020 nan 4.420 nan 0.000 0.265 52 P C 0.355 177.605 177.300 -0.084 0.000 1.187 52 P CA 0.464 63.529 63.100 -0.058 0.000 0.766 52 P CB 0.058 31.756 31.700 -0.003 0.000 0.820 53 S N 2.575 118.213 115.700 -0.104 0.000 2.593 53 S HA 0.339 4.809 4.470 -0.000 0.000 0.269 53 S C -0.137 174.477 174.600 0.024 0.000 1.334 53 S CA -0.429 57.680 58.200 -0.152 0.000 1.015 53 S CB 0.026 63.131 63.200 -0.157 0.000 0.912 53 S HN 0.110 nan 8.310 nan 0.000 0.541 54 F N 0.979 120.799 119.950 -0.216 0.000 2.379 54 F HA 0.551 5.078 4.527 0.000 0.000 0.332 54 F C 1.083 176.599 175.800 -0.472 0.000 1.096 54 F CA -1.284 56.519 58.000 -0.328 0.000 1.105 54 F CB 1.141 40.018 39.000 -0.205 0.000 1.189 54 F HN 0.571 nan 8.300 nan 0.000 0.515 55 R N 2.590 122.818 120.500 -0.454 0.000 2.532 55 R HA 0.567 4.907 4.340 -0.000 0.000 0.297 55 R C -1.898 174.056 176.300 -0.575 0.000 0.984 55 R CA -0.641 55.223 56.100 -0.394 0.000 0.884 55 R CB 1.887 32.050 30.300 -0.228 0.000 1.182 55 R HN 0.340 nan 8.270 nan 0.000 0.442 56 F N 0.338 120.297 119.950 0.015 0.000 2.518 56 F HA 0.297 4.824 4.527 -0.000 0.000 0.323 56 F C 0.600 176.423 175.800 0.039 0.000 1.129 56 F CA -0.765 57.281 58.000 0.077 0.000 0.920 56 F CB 2.326 41.419 39.000 0.155 0.000 1.160 56 F HN 0.319 nan 8.300 nan 0.000 0.440 57 S N 3.402 119.217 115.700 0.190 0.000 2.528 57 S HA 0.424 4.894 4.470 -0.000 0.000 0.277 57 S C 0.417 175.081 174.600 0.106 0.000 1.297 57 S CA -0.410 57.830 58.200 0.067 0.000 1.052 57 S CB 0.344 63.571 63.200 0.044 0.000 0.917 57 S HN 0.706 nan 8.310 nan 0.000 0.492 58 L N 3.715 124.971 121.223 0.055 0.000 2.808 58 L HA 0.380 4.720 4.340 -0.000 0.000 0.246 58 L C 1.119 178.055 176.870 0.110 0.000 1.153 58 L CA -0.400 54.485 54.840 0.074 0.000 0.956 58 L CB -0.407 41.619 42.059 -0.055 0.000 1.270 58 L HN 0.687 nan 8.230 nan 0.000 0.528 59 A N -0.198 122.684 122.820 0.103 0.000 2.366 59 A HA 0.175 4.495 4.320 -0.000 0.000 0.249 59 A C 0.536 178.192 177.584 0.119 0.000 1.084 59 A CA -0.034 52.081 52.037 0.131 0.000 0.794 59 A CB 0.063 19.146 19.000 0.138 0.000 1.034 59 A HN 0.518 nan 8.150 nan 0.000 0.491 60 D N 0.103 120.568 120.400 0.109 0.000 2.772 60 D HA -0.213 4.427 4.640 -0.000 0.000 0.233 60 D C 0.156 176.500 176.300 0.072 0.000 1.143 60 D CA 1.447 55.495 54.000 0.081 0.000 0.700 60 D CB -1.679 39.162 40.800 0.067 0.000 1.076 60 D HN 0.824 nan 8.370 nan 0.000 0.430 61 N N -2.098 116.664 118.700 0.104 0.000 2.708 61 N HA -0.209 4.531 4.740 -0.000 0.000 0.251 61 N C -0.492 175.020 175.510 0.003 0.000 1.123 61 N CA 1.547 54.629 53.050 0.054 0.000 0.739 61 N CB -1.316 37.138 38.487 -0.054 0.000 1.113 61 N HN 0.317 nan 8.380 nan 0.000 0.561 62 T N 0.792 115.403 114.554 0.095 0.000 2.901 62 T HA 0.350 4.700 4.350 -0.000 0.000 0.301 62 T C 0.197 174.921 174.700 0.040 0.000 1.012 62 T CA -0.233 61.906 62.100 0.065 0.000 1.135 62 T CB 1.152 70.090 68.868 0.116 0.000 0.936 62 T HN 0.217 nan 8.240 nan 0.000 0.539 63 L N 6.754 127.914 121.223 -0.106 0.000 2.342 63 L HA 0.445 4.785 4.340 -0.000 0.000 0.276 63 L C -2.343 174.219 176.870 -0.514 0.000 0.997 63 L CA -2.353 52.344 54.840 -0.238 0.000 0.838 63 L CB 1.576 43.451 42.059 -0.306 0.000 1.224 63 L HN 0.294 nan 8.230 nan 0.000 0.416 64 P HA 0.045 nan 4.420 nan 0.000 0.235 64 P C -0.655 175.979 177.300 -1.111 0.000 1.765 64 P CA -0.179 61.992 63.100 -1.548 0.000 1.034 64 P CB 0.083 31.046 31.700 -1.230 0.000 1.984 65 L N 3.402 124.154 121.223 -0.785 0.000 2.255 65 L HA 0.220 4.560 4.340 -0.000 0.000 0.289 65 L C 0.251 177.087 176.870 -0.057 0.000 1.046 65 L CA -0.756 53.817 54.840 -0.444 0.000 0.816 65 L CB 0.248 41.966 42.059 -0.568 0.000 1.197 65 L HN 0.087 nan 8.230 nan 0.000 0.427 66 L N 4.368 125.574 121.223 -0.028 0.000 2.628 66 L HA -0.022 4.318 4.340 -0.000 0.000 0.292 66 L C 1.314 178.364 176.870 0.300 0.000 1.250 66 L CA 0.818 55.754 54.840 0.161 0.000 0.892 66 L CB 0.088 42.094 42.059 -0.089 0.000 1.138 66 L HN 0.837 nan 8.230 nan 0.000 0.502 67 T N -4.432 110.288 114.554 0.277 0.000 2.985 67 T HA -0.034 4.316 4.350 -0.000 0.000 0.254 67 T C 1.368 176.205 174.700 0.227 0.000 1.021 67 T CA 0.339 62.576 62.100 0.227 0.000 0.957 67 T CB -0.052 68.906 68.868 0.148 0.000 1.047 67 T HN 0.721 nan 8.240 nan 0.000 0.511 68 T N 0.524 115.181 114.554 0.171 0.000 3.163 68 T HA 0.188 4.538 4.350 -0.000 0.000 0.260 68 T C 0.363 175.155 174.700 0.154 0.000 1.156 68 T CA -0.012 62.184 62.100 0.159 0.000 1.072 68 T CB -0.664 68.215 68.868 0.019 0.000 0.937 68 T HN 0.841 nan 8.240 nan 0.000 0.528 69 K N -0.380 120.122 120.400 0.169 0.000 2.610 69 K HA 0.397 4.717 4.320 -0.000 0.000 0.278 69 K C -1.376 175.306 176.600 0.135 0.000 0.964 69 K CA -1.159 55.211 56.287 0.138 0.000 0.859 69 K CB 1.309 33.871 32.500 0.102 0.000 1.434 69 K HN -0.046 nan 8.250 nan 0.000 0.410 70 R N 2.291 122.854 120.500 0.105 0.000 2.296 70 R HA 0.238 4.578 4.340 -0.000 0.000 0.323 70 R C -0.947 175.455 176.300 0.171 0.000 1.067 70 R CA -0.392 55.778 56.100 0.116 0.000 0.946 70 R CB 0.670 31.002 30.300 0.054 0.000 0.991 70 R HN 0.449 nan 8.270 nan 0.000 0.448 71 V N 6.648 126.711 119.914 0.248 0.000 2.439 71 V HA 0.137 4.257 4.120 -0.000 0.000 0.282 71 V C 0.246 176.425 176.094 0.141 0.000 1.039 71 V CA -0.549 61.832 62.300 0.136 0.000 0.913 71 V CB 1.378 33.185 31.823 -0.026 0.000 0.983 71 V HN 0.732 nan 8.190 nan 0.000 0.460 72 F N 5.008 124.926 119.950 -0.054 0.000 2.670 72 F HA 0.043 4.570 4.527 -0.000 0.000 0.345 72 F C 1.326 176.962 175.800 -0.274 0.000 1.303 72 F CA -0.486 57.474 58.000 -0.067 0.000 1.172 72 F CB 0.322 39.389 39.000 0.111 0.000 1.602 72 F HN 0.599 nan 8.300 nan 0.000 0.679 73 L N 4.372 125.515 121.223 -0.134 0.000 1.990 73 L HA -0.244 4.096 4.340 -0.000 0.000 0.213 73 L C 2.598 179.173 176.870 -0.491 0.000 1.072 73 L CA 2.030 56.648 54.840 -0.370 0.000 0.755 73 L CB -0.732 41.161 42.059 -0.277 0.000 0.889 73 L HN 0.589 nan 8.230 nan 0.000 0.432 74 R N -0.792 119.458 120.500 -0.417 0.000 2.105 74 R HA -0.147 4.193 4.340 -0.000 0.000 0.239 74 R C 2.148 177.961 176.300 -0.811 0.000 1.135 74 R CA 1.472 57.281 56.100 -0.485 0.000 0.967 74 R CB -0.769 29.407 30.300 -0.207 0.000 0.861 74 R HN 0.590 nan 8.270 nan 0.000 0.442 75 G N -0.321 107.555 108.800 -1.541 0.000 2.408 75 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.217 75 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.217 75 G C 1.362 175.947 174.900 -0.525 0.000 1.150 75 G CA 0.773 45.169 45.100 -1.173 0.000 0.776 75 G HN 0.218 nan 8.290 nan 0.000 0.542 76 V N 1.304 120.822 119.914 -0.660 0.000 2.295 76 V HA -0.159 3.961 4.120 -0.000 0.000 0.246 76 V C 2.790 178.622 176.094 -0.436 0.000 1.049 76 V CA 1.591 63.565 62.300 -0.544 0.000 1.024 76 V CB -0.443 30.943 31.823 -0.728 0.000 0.648 76 V HN 0.387 nan 8.190 nan 0.000 0.447 77 I N 0.547 120.802 120.570 -0.525 0.000 2.179 77 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 77 I C 2.728 178.590 176.117 -0.424 0.000 1.088 77 I CA 1.576 62.518 61.300 -0.596 0.000 1.357 77 I CB -0.709 36.837 38.000 -0.757 0.000 1.051 77 I HN 0.292 nan 8.210 nan 0.000 0.409 78 A N 0.436 123.041 122.820 -0.359 0.000 1.883 78 A HA -0.296 4.024 4.320 -0.000 0.000 0.217 78 A C 2.351 179.812 177.584 -0.205 0.000 1.186 78 A CA 2.151 54.042 52.037 -0.243 0.000 0.624 78 A CB -0.766 18.085 19.000 -0.249 0.000 0.822 78 A HN 0.534 nan 8.150 nan 0.000 0.444 79 E N -0.676 119.365 120.200 -0.266 0.000 2.077 79 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 79 E C 1.918 178.199 176.600 -0.532 0.000 0.989 79 E CA 1.397 57.601 56.400 -0.325 0.000 0.800 79 E CB -0.197 29.349 29.700 -0.258 0.000 0.746 79 E HN 0.445 nan 8.360 nan 0.000 0.452 80 L N 1.022 122.026 121.223 -0.365 0.000 2.017 80 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 80 L C 2.208 179.069 176.870 -0.014 0.000 1.073 80 L CA 1.600 56.334 54.840 -0.177 0.000 0.745 80 L CB -0.495 41.492 42.059 -0.121 0.000 0.894 80 L HN 0.223 nan 8.230 nan 0.000 0.432 81 L N -2.018 119.193 121.223 -0.020 0.000 2.191 81 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 81 L C 2.344 179.307 176.870 0.155 0.000 1.103 81 L CA 1.245 56.141 54.840 0.094 0.000 0.769 81 L CB -0.741 41.374 42.059 0.093 0.000 0.908 81 L HN 0.529 nan 8.230 nan 0.000 0.438 82 W N 0.724 121.949 121.300 -0.124 0.000 2.379 82 W HA -0.172 4.488 4.660 0.000 0.000 0.307 82 W C 2.224 178.744 176.519 0.002 0.000 1.200 82 W CA 1.078 58.364 57.345 -0.098 0.000 1.297 82 W CB -0.328 29.003 29.460 -0.214 0.000 1.140 82 W HN -0.031 nan 8.180 nan 0.000 0.507 83 F N 0.438 120.349 119.950 -0.065 0.000 2.069 83 F HA -0.226 4.301 4.527 0.000 0.000 0.298 83 F C 2.463 178.174 175.800 -0.149 0.000 1.113 83 F CA 1.641 59.411 58.000 -0.384 0.000 1.214 83 F CB -1.597 37.059 39.000 -0.573 0.000 0.978 83 F HN -0.309 nan 8.300 nan 0.000 0.474 84 V N 0.350 120.443 119.914 0.298 0.000 2.324 84 V HA -0.315 3.805 4.120 -0.000 0.000 0.250 84 V C 2.447 178.649 176.094 0.180 0.000 1.060 84 V CA 2.149 64.630 62.300 0.301 0.000 1.042 84 V CB -1.341 30.629 31.823 0.245 0.000 0.650 84 V HN 0.526 nan 8.190 nan 0.000 0.450 85 S N 0.021 115.797 115.700 0.127 0.000 2.507 85 S HA 0.074 4.544 4.470 -0.000 0.000 0.235 85 S C 1.770 176.424 174.600 0.089 0.000 0.988 85 S CA 1.072 59.337 58.200 0.110 0.000 0.944 85 S CB -0.040 63.231 63.200 0.119 0.000 0.762 85 S HN 1.314 nan 8.310 nan 0.000 0.526 86 G N 0.089 108.906 108.800 0.027 0.000 2.179 86 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.260 86 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.260 86 G C 0.334 175.248 174.900 0.023 0.000 0.977 86 G CA 0.030 45.156 45.100 0.044 0.000 0.641 86 G HN 0.926 nan 8.290 nan 0.000 0.533 87 C N 1.660 120.880 119.300 -0.132 0.000 2.644 87 C HA 0.663 5.123 4.460 -0.000 0.000 0.417 87 C C 1.951 176.663 174.990 -0.463 0.000 1.304 87 C CA 1.235 60.167 59.018 -0.143 0.000 2.035 87 C CB 0.471 28.202 27.740 -0.016 0.000 2.673 87 C HN 0.991 nan 8.230 nan 0.000 0.602 88 T N -0.293 114.213 114.554 -0.079 0.000 3.170 88 T HA 0.186 4.536 4.350 -0.000 0.000 0.288 88 T C -0.354 174.517 174.700 0.285 0.000 0.992 88 T CA -0.146 61.913 62.100 -0.068 0.000 0.909 88 T CB -0.269 68.570 68.868 -0.048 0.000 1.133 88 T HN 0.731 nan 8.240 nan 0.000 0.530 89 D N 1.480 122.141 120.400 0.435 0.000 2.359 89 D HA 0.598 5.238 4.640 -0.000 0.000 0.230 89 D C 1.275 177.815 176.300 0.400 0.000 1.118 89 D CA -0.395 53.824 54.000 0.366 0.000 0.844 89 D CB 1.490 42.446 40.800 0.260 0.000 1.059 89 D HN 0.192 nan 8.370 nan 0.000 0.493 90 A N 5.123 128.080 122.820 0.229 0.000 2.070 90 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 90 A C 1.917 179.465 177.584 -0.062 0.000 1.159 90 A CA 0.934 52.957 52.037 -0.024 0.000 0.656 90 A CB -0.198 18.834 19.000 0.052 0.000 0.800 90 A HN 0.454 nan 8.150 nan 0.000 0.453 91 K N -0.533 119.886 120.400 0.032 0.000 2.280 91 K HA -0.040 4.280 4.320 -0.000 0.000 0.202 91 K C 1.547 178.146 176.600 -0.002 0.000 1.047 91 K CA 0.821 57.119 56.287 0.019 0.000 0.942 91 K CB -0.362 32.168 32.500 0.050 0.000 0.739 91 K HN 0.446 nan 8.250 nan 0.000 0.457 92 M N 0.093 119.699 119.600 0.011 0.000 2.476 92 M HA -0.013 4.467 4.480 -0.000 0.000 0.262 92 M C 1.973 178.199 176.300 -0.124 0.000 1.079 92 M CA 1.058 56.365 55.300 0.012 0.000 1.104 92 M CB -0.589 32.115 32.600 0.173 0.000 1.409 92 M HN 0.053 nan 8.290 nan 0.000 0.467 93 L N -0.752 120.307 121.223 -0.273 0.000 2.269 93 L HA -0.031 4.309 4.340 -0.000 0.000 0.200 93 L C 2.529 179.316 176.870 -0.138 0.000 1.069 93 L CA 0.867 55.525 54.840 -0.304 0.000 0.804 93 L CB -0.569 41.181 42.059 -0.514 0.000 0.987 93 L HN 0.302 nan 8.230 nan 0.000 0.468 94 S N -0.415 115.227 115.700 -0.097 0.000 2.423 94 S HA -0.155 4.315 4.470 -0.000 0.000 0.231 94 S C 2.085 176.676 174.600 -0.015 0.000 1.014 94 S CA 1.099 59.277 58.200 -0.036 0.000 0.965 94 S CB -0.561 62.627 63.200 -0.019 0.000 0.785 94 S HN 0.492 nan 8.310 nan 0.000 0.495 95 S N 2.290 117.980 115.700 -0.017 0.000 2.447 95 S HA -0.140 4.330 4.470 -0.000 0.000 0.233 95 S C 1.719 176.321 174.600 0.004 0.000 1.006 95 S CA 0.686 58.886 58.200 0.001 0.000 0.957 95 S CB -0.707 62.499 63.200 0.010 0.000 0.773 95 S HN 0.897 nan 8.310 nan 0.000 0.507 96 Q N 0.245 120.041 119.800 -0.006 0.000 2.189 96 Q HA 0.519 4.859 4.340 -0.000 0.000 0.221 96 Q C 0.930 176.946 176.000 0.027 0.000 0.848 96 Q CA 0.052 55.858 55.803 0.005 0.000 1.007 96 Q CB -0.116 28.615 28.738 -0.011 0.000 1.116 96 Q HN 0.542 nan 8.270 nan 0.000 0.481 97 G N 0.335 109.157 108.800 0.036 0.000 2.147 97 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.244 97 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.244 97 G C -0.178 174.812 174.900 0.151 0.000 1.005 97 G CA 0.167 45.314 45.100 0.077 0.000 0.713 97 G HN 0.305 nan 8.290 nan 0.000 0.515 98 V N 0.272 120.238 119.914 0.087 0.000 2.349 98 V HA 0.690 4.810 4.120 -0.000 0.000 0.284 98 V C 1.039 177.151 176.094 0.030 0.000 1.014 98 V CA 0.256 62.627 62.300 0.118 0.000 0.826 98 V CB 1.369 33.167 31.823 -0.041 0.000 1.009 98 V HN 0.672 nan 8.190 nan 0.000 0.431 99 G N 3.589 112.422 108.800 0.055 0.000 3.605 99 G HA2 0.153 4.113 3.960 -0.000 0.000 0.277 99 G HA3 0.153 4.113 3.960 -0.000 0.000 0.277 99 G C 1.071 175.934 174.900 -0.063 0.000 1.093 99 G CA 0.080 45.175 45.100 -0.010 0.000 0.821 99 G HN 0.841 nan 8.290 nan 0.000 0.532 100 I N -4.432 116.074 120.570 -0.106 0.000 2.423 100 I HA 0.010 4.180 4.170 -0.000 0.000 0.254 100 I C 1.664 177.522 176.117 -0.433 0.000 1.151 100 I CA 0.808 61.926 61.300 -0.303 0.000 1.421 100 I CB -0.043 37.701 38.000 -0.425 0.000 1.079 100 I HN 0.208 nan 8.210 nan 0.000 0.431 101 W N 1.432 122.642 121.300 -0.151 0.000 3.132 101 W HA 0.183 4.843 4.660 -0.000 0.000 0.364 101 W C 1.437 177.898 176.519 -0.097 0.000 1.129 101 W CA -0.492 56.783 57.345 -0.115 0.000 1.815 101 W CB 0.188 29.567 29.460 -0.136 0.000 1.099 101 W HN 0.046 nan 8.180 nan 0.000 0.605 102 D N -0.301 120.132 120.400 0.055 0.000 2.144 102 D HA -0.126 4.514 4.640 -0.000 0.000 0.200 102 D C 2.389 178.697 176.300 0.014 0.000 0.978 102 D CA 1.710 55.732 54.000 0.036 0.000 0.833 102 D CB -0.791 40.008 40.800 -0.001 0.000 0.961 102 D HN 0.230 nan 8.370 nan 0.000 0.470 103 G N 0.706 109.473 108.800 -0.055 0.000 2.421 103 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.216 103 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.216 103 G C 1.442 176.230 174.900 -0.186 0.000 1.171 103 G CA 0.653 45.684 45.100 -0.115 0.000 0.775 103 G HN 0.273 nan 8.290 nan 0.000 0.543 104 N N 0.197 118.781 118.700 -0.193 0.000 2.398 104 N HA 0.180 4.920 4.740 -0.000 0.000 0.188 104 N C 1.835 177.411 175.510 0.110 0.000 1.122 104 N CA 0.623 53.458 53.050 -0.359 0.000 0.866 104 N CB 0.376 38.764 38.487 -0.165 0.000 0.970 104 N HN 0.302 nan 8.380 nan 0.000 0.462 105 G N -0.298 108.597 108.800 0.158 0.000 3.126 105 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.224 105 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.224 105 G C 0.281 175.270 174.900 0.148 0.000 1.142 105 G CA -0.283 44.924 45.100 0.178 0.000 0.759 105 G HN 0.309 nan 8.290 nan 0.000 0.550 106 S N 0.041 115.826 115.700 0.141 0.000 2.568 106 S HA 0.169 4.639 4.470 -0.000 0.000 0.282 106 S C 1.283 175.963 174.600 0.133 0.000 1.338 106 S CA -0.077 58.194 58.200 0.119 0.000 1.045 106 S CB 1.857 65.120 63.200 0.107 0.000 0.873 106 S HN 0.069 nan 8.310 nan 0.000 0.516 107 K N 1.386 121.837 120.400 0.085 0.000 2.152 107 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 107 K C 2.065 178.702 176.600 0.061 0.000 1.048 107 K CA 2.033 58.355 56.287 0.060 0.000 0.933 107 K CB -0.388 32.135 32.500 0.039 0.000 0.721 107 K HN 0.868 nan 8.250 nan 0.000 0.447 108 E N -1.134 119.114 120.200 0.081 0.000 2.047 108 E HA -0.199 4.151 4.350 -0.000 0.000 0.191 108 E C 1.828 178.483 176.600 0.092 0.000 0.987 108 E CA 1.181 57.626 56.400 0.075 0.000 0.799 108 E CB -0.255 29.495 29.700 0.083 0.000 0.752 108 E HN 0.356 nan 8.360 nan 0.000 0.449 109 F N 1.300 121.260 119.950 0.017 0.000 2.113 109 F HA -0.130 4.397 4.527 0.000 0.000 0.297 109 F C 1.957 177.766 175.800 0.014 0.000 1.103 109 F CA 1.244 59.258 58.000 0.023 0.000 1.248 109 F CB -0.183 38.841 39.000 0.040 0.000 0.999 109 F HN 0.005 nan 8.300 nan 0.000 0.475 110 L N 0.088 121.359 121.223 0.081 0.000 1.989 110 L HA -0.261 4.079 4.340 -0.000 0.000 0.211 110 L C 2.384 179.175 176.870 -0.133 0.000 1.071 110 L CA 1.989 56.810 54.840 -0.033 0.000 0.749 110 L CB -0.910 41.158 42.059 0.015 0.000 0.890 110 L HN 0.180 nan 8.230 nan 0.000 0.431 111 E N -0.079 120.070 120.200 -0.086 0.000 2.153 111 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 111 E C 2.134 178.662 176.600 -0.119 0.000 0.988 111 E CA 0.926 57.277 56.400 -0.081 0.000 0.811 111 E CB -0.043 29.633 29.700 -0.040 0.000 0.746 111 E HN 0.357 nan 8.360 nan 0.000 0.466 112 K N 1.247 121.538 120.400 -0.181 0.000 2.097 112 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 112 K C 1.719 178.151 176.600 -0.279 0.000 1.049 112 K CA 1.403 57.555 56.287 -0.224 0.000 0.933 112 K CB 0.210 32.541 32.500 -0.281 0.000 0.717 112 K HN 0.128 nan 8.250 nan 0.000 0.442 113 V N -2.471 117.214 119.914 -0.381 0.000 3.421 113 V HA 0.392 4.512 4.120 -0.000 0.000 0.316 113 V C 0.613 176.612 176.094 -0.158 0.000 1.347 113 V CA 0.132 62.252 62.300 -0.299 0.000 1.183 113 V CB -0.274 31.314 31.823 -0.392 0.000 1.092 113 V HN 0.378 nan 8.190 nan 0.000 0.433 114 G N 1.245 109.972 108.800 -0.120 0.000 2.147 114 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.244 114 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.244 114 G C 0.039 174.921 174.900 -0.029 0.000 1.005 114 G CA 0.469 45.537 45.100 -0.054 0.000 0.713 114 G HN 0.648 nan 8.290 nan 0.000 0.515 115 L N 0.430 121.596 121.223 -0.097 0.000 3.168 115 L HA 0.419 4.759 4.340 -0.000 0.000 0.277 115 L C 2.018 178.725 176.870 -0.272 0.000 1.308 115 L CA 0.163 54.882 54.840 -0.201 0.000 0.976 115 L CB 0.429 42.376 42.059 -0.188 0.000 1.383 115 L HN 0.194 nan 8.230 nan 0.000 0.572 116 G N -0.663 108.062 108.800 -0.126 0.000 2.598 116 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.215 116 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.215 116 G C 1.192 176.053 174.900 -0.064 0.000 1.131 116 G CA 0.591 45.644 45.100 -0.078 0.000 0.785 116 G HN 0.745 nan 8.290 nan 0.000 0.539 117 H N -1.056 118.015 119.070 0.002 0.000 2.556 117 H HA 0.332 4.888 4.556 0.000 0.000 0.268 117 H C 1.126 176.462 175.328 0.014 0.000 0.996 117 H CA -0.175 55.877 56.048 0.005 0.000 1.157 117 H CB 0.106 29.868 29.762 0.000 0.000 1.355 117 H HN 0.070 nan 8.280 nan 0.000 0.597 118 R N 1.815 122.120 120.500 -0.324 0.000 2.486 118 R HA 0.296 4.636 4.340 -0.000 0.000 0.286 118 R C 0.086 176.357 176.300 -0.048 0.000 0.999 118 R CA -0.917 55.089 56.100 -0.156 0.000 0.993 118 R CB 1.617 31.785 30.300 -0.219 0.000 1.084 118 R HN 0.477 nan 8.270 nan 0.000 0.487 119 R N 0.523 121.025 120.500 0.003 0.000 2.582 119 R HA 0.116 4.456 4.340 -0.000 0.000 0.271 119 R C -0.137 176.181 176.300 0.029 0.000 1.078 119 R CA -0.518 55.594 56.100 0.020 0.000 1.127 119 R CB 0.665 30.983 30.300 0.031 0.000 1.038 119 R HN 0.531 nan 8.270 nan 0.000 0.500 120 E N 0.438 120.659 120.200 0.035 0.000 2.529 120 E HA 0.026 4.376 4.350 -0.000 0.000 0.259 120 E C 0.506 177.144 176.600 0.063 0.000 0.966 120 E CA 1.394 57.824 56.400 0.050 0.000 0.937 120 E CB 0.183 29.912 29.700 0.047 0.000 0.923 120 E HN 0.847 nan 8.360 nan 0.000 0.468 121 G N 4.255 113.104 108.800 0.081 0.000 2.234 121 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.235 121 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.235 121 G C 0.103 175.072 174.900 0.115 0.000 0.997 121 G CA 0.136 45.294 45.100 0.097 0.000 0.623 121 G HN 0.683 nan 8.290 nan 0.000 0.514 122 D N 1.441 121.899 120.400 0.097 0.000 2.435 122 D HA 0.421 5.061 4.640 -0.000 0.000 0.230 122 D C 1.886 178.230 176.300 0.073 0.000 1.215 122 D CA -0.351 53.714 54.000 0.107 0.000 0.947 122 D CB -0.142 40.717 40.800 0.097 0.000 1.048 122 D HN 0.306 nan 8.370 nan 0.000 0.512 123 L N 2.592 123.850 121.223 0.057 0.000 2.376 123 L HA 0.160 4.500 4.340 -0.000 0.000 0.219 123 L C 1.612 178.392 176.870 -0.149 0.000 1.133 123 L CA 0.535 55.361 54.840 -0.022 0.000 0.816 123 L CB -0.725 41.290 42.059 -0.073 0.000 0.933 123 L HN 0.621 nan 8.230 nan 0.000 0.449 124 G N 0.069 108.746 108.800 -0.206 0.000 2.526 124 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.250 124 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.250 124 G C -2.622 171.594 174.900 -1.140 0.000 1.289 124 G CA -0.433 44.292 45.100 -0.625 0.000 0.947 124 G HN -0.033 nan 8.290 nan 0.000 0.517 125 P HA 0.349 nan 4.420 nan 0.000 0.226 125 P C 0.834 177.766 177.300 -0.612 0.000 1.783 125 P CA 0.566 62.864 63.100 -1.338 0.000 0.980 125 P CB -0.269 30.585 31.700 -1.410 0.000 1.967 126 V N -1.198 118.406 119.914 -0.517 0.000 3.610 126 V HA 0.180 4.300 4.120 -0.000 0.000 0.285 126 V C 1.520 177.356 176.094 -0.430 0.000 1.012 126 V CA -0.461 61.532 62.300 -0.512 0.000 0.975 126 V CB -0.796 30.690 31.823 -0.561 0.000 1.247 126 V HN 0.099 nan 8.190 nan 0.000 0.424 127 Y N 1.578 121.612 120.300 -0.442 0.000 1.807 127 Y HA -0.366 4.184 4.550 0.000 0.000 0.160 127 Y C 2.719 178.123 175.900 -0.828 0.000 1.054 127 Y CA 3.027 60.666 58.100 -0.768 0.000 0.792 127 Y CB -1.978 35.736 38.460 -1.243 0.000 0.659 127 Y HN 0.799 nan 8.280 nan 0.000 0.624 128 G N -1.310 107.155 108.800 -0.558 0.000 2.505 128 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.220 128 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.220 128 G C 1.611 176.466 174.900 -0.075 0.000 1.145 128 G CA 1.247 46.137 45.100 -0.349 0.000 0.761 128 G HN 0.472 nan 8.290 nan 0.000 0.571 129 F N 1.081 120.918 119.950 -0.188 0.000 2.134 129 F HA -0.072 4.455 4.527 -0.000 0.000 0.299 129 F C 2.936 178.737 175.800 0.002 0.000 1.097 129 F CA 1.907 59.873 58.000 -0.056 0.000 1.264 129 F CB -0.002 38.887 39.000 -0.185 0.000 1.001 129 F HN 0.077 nan 8.300 nan 0.000 0.479 130 Q N -0.427 119.454 119.800 0.135 0.000 2.079 130 Q HA -0.206 4.134 4.340 -0.000 0.000 0.200 130 Q C 2.084 178.292 176.000 0.346 0.000 0.974 130 Q CA 1.591 57.516 55.803 0.202 0.000 0.840 130 Q CB -1.047 27.853 28.738 0.270 0.000 0.898 130 Q HN 0.534 nan 8.270 nan 0.000 0.430 131 W N 1.331 122.660 121.300 0.049 0.000 2.338 131 W HA -0.132 4.528 4.660 -0.000 0.000 0.304 131 W C 1.975 178.449 176.519 -0.076 0.000 1.212 131 W CA 0.957 58.322 57.345 0.034 0.000 1.264 131 W CB -0.219 29.264 29.460 0.038 0.000 1.142 131 W HN 0.157 nan 8.180 nan 0.000 0.512 132 R N -1.767 118.728 120.500 -0.008 0.000 2.307 132 R HA 0.096 4.436 4.340 -0.000 0.000 0.200 132 R C 0.280 176.149 176.300 -0.719 0.000 0.893 132 R CA 0.630 56.507 56.100 -0.370 0.000 1.042 132 R CB -0.462 29.522 30.300 -0.526 0.000 1.059 132 R HN 0.297 nan 8.270 nan 0.000 0.530 133 H N -0.914 118.000 119.070 -0.260 0.000 2.750 133 H HA 0.154 4.710 4.556 -0.000 0.000 0.239 133 H C -0.622 174.467 175.328 -0.399 0.000 1.210 133 H CA -1.012 54.770 56.048 -0.442 0.000 0.936 133 H CB -0.321 28.886 29.762 -0.925 0.000 2.074 133 H HN -0.072 nan 8.280 nan 0.000 0.622 134 F N 2.236 122.088 119.950 -0.164 0.000 2.612 134 F HA 0.247 4.774 4.527 -0.000 0.000 0.389 134 F C 1.512 177.310 175.800 -0.004 0.000 1.055 134 F CA 2.159 60.132 58.000 -0.045 0.000 1.232 134 F CB 0.430 39.440 39.000 0.017 0.000 1.044 134 F HN 0.560 nan 8.300 nan 0.000 0.560 135 G N 3.269 111.948 108.800 -0.202 0.000 2.258 135 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.233 135 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.233 135 G C 0.351 175.281 174.900 0.049 0.000 1.006 135 G CA -0.027 45.080 45.100 0.011 0.000 0.620 135 G HN 1.327 nan 8.290 nan 0.000 0.511 136 A N 0.450 123.307 122.820 0.062 0.000 2.406 136 A HA 0.542 4.862 4.320 -0.000 0.000 0.243 136 A C 0.540 178.273 177.584 0.247 0.000 1.082 136 A CA 0.818 52.940 52.037 0.141 0.000 0.786 136 A CB 0.282 19.331 19.000 0.082 0.000 1.029 136 A HN 0.692 nan 8.150 nan 0.000 0.495 137 E N 0.388 120.723 120.200 0.224 0.000 2.259 137 E HA 0.225 4.575 4.350 -0.000 0.000 0.281 137 E C -1.482 175.274 176.600 0.259 0.000 1.037 137 E CA -0.145 56.368 56.400 0.188 0.000 0.854 137 E CB 0.379 30.157 29.700 0.129 0.000 1.051 137 E HN 0.553 nan 8.360 nan 0.000 0.409 138 Y N 4.112 124.391 120.300 -0.034 0.000 2.320 138 Y HA 0.123 4.673 4.550 -0.000 0.000 0.334 138 Y C 0.918 176.810 175.900 -0.014 0.000 1.055 138 Y CA 0.145 58.134 58.100 -0.185 0.000 1.143 138 Y CB 1.308 39.401 38.460 -0.613 0.000 1.193 138 Y HN 0.646 nan 8.280 nan 0.000 0.477 139 T N 0.512 114.855 114.554 -0.353 0.000 3.348 139 T HA 0.257 4.607 4.350 -0.000 0.000 0.233 139 T C -0.200 174.265 174.700 -0.391 0.000 0.960 139 T CA 0.747 62.706 62.100 -0.234 0.000 1.343 139 T CB 0.038 68.814 68.868 -0.154 0.000 1.068 139 T HN 0.614 nan 8.240 nan 0.000 0.410 140 D N -0.300 119.775 120.400 -0.542 0.000 2.752 140 D HA 0.619 5.259 4.640 -0.000 0.000 0.313 140 D C 0.862 176.950 176.300 -0.354 0.000 1.225 140 D CA -0.307 53.480 54.000 -0.355 0.000 0.976 140 D CB 0.920 41.661 40.800 -0.098 0.000 1.443 140 D HN 0.321 nan 8.370 nan 0.000 0.515 141 A N -0.672 122.146 122.820 -0.004 0.000 2.168 141 A HA -0.009 4.311 4.320 -0.000 0.000 0.215 141 A C 0.890 178.524 177.584 0.083 0.000 1.152 141 A CA 1.076 53.194 52.037 0.135 0.000 0.716 141 A CB -0.513 18.594 19.000 0.177 0.000 0.794 141 A HN 0.453 nan 8.150 nan 0.000 0.465 142 D N -0.042 120.346 120.400 -0.020 0.000 2.339 142 D HA 0.150 4.790 4.640 -0.000 0.000 0.217 142 D C 1.172 177.363 176.300 -0.181 0.000 1.050 142 D CA 0.553 54.520 54.000 -0.055 0.000 0.856 142 D CB -0.179 40.594 40.800 -0.045 0.000 0.922 142 D HN 0.367 nan 8.370 nan 0.000 0.518 143 G N 0.736 109.343 108.800 -0.322 0.000 2.559 143 G HA2 0.015 3.975 3.960 -0.000 0.000 0.235 143 G HA3 0.015 3.975 3.960 -0.000 0.000 0.235 143 G C -0.301 174.036 174.900 -0.938 0.000 1.266 143 G CA -0.216 44.468 45.100 -0.693 0.000 0.847 143 G HN -0.037 nan 8.290 nan 0.000 0.583 144 D N 0.225 120.172 120.400 -0.754 0.000 2.380 144 D HA 0.304 4.944 4.640 -0.000 0.000 0.230 144 D C -0.119 175.841 176.300 -0.568 0.000 1.154 144 D CA -0.458 53.240 54.000 -0.503 0.000 0.859 144 D CB 0.356 41.005 40.800 -0.252 0.000 1.045 144 D HN 0.302 nan 8.370 nan 0.000 0.495 145 Y N 2.014 122.217 120.300 -0.161 0.000 2.481 145 Y HA 0.216 4.766 4.550 -0.000 0.000 0.247 145 Y C 1.095 176.810 175.900 -0.308 0.000 1.151 145 Y CA -0.568 57.327 58.100 -0.343 0.000 1.238 145 Y CB -0.212 37.814 38.460 -0.723 0.000 1.179 145 Y HN 0.251 nan 8.280 nan 0.000 0.524 146 K N 1.043 121.443 120.400 -0.000 0.000 2.491 146 K HA 0.178 4.498 4.320 -0.000 0.000 0.279 146 K C 1.258 177.924 176.600 0.110 0.000 1.026 146 K CA 1.273 57.629 56.287 0.115 0.000 1.070 146 K CB -0.195 32.348 32.500 0.071 0.000 0.887 146 K HN 0.579 nan 8.250 nan 0.000 0.481 147 G N 3.249 112.148 108.800 0.164 0.000 2.162 147 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 147 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 147 G C -0.418 174.556 174.900 0.123 0.000 0.976 147 G CA 0.537 45.708 45.100 0.118 0.000 0.655 147 G HN 0.596 nan 8.290 nan 0.000 0.533 148 K N 0.125 120.625 120.400 0.167 0.000 2.207 148 K HA 0.621 4.941 4.320 -0.000 0.000 0.255 148 K C 0.779 177.487 176.600 0.179 0.000 0.941 148 K CA -0.101 56.272 56.287 0.143 0.000 0.825 148 K CB 1.860 34.435 32.500 0.124 0.000 1.119 148 K HN 1.368 nan 8.250 nan 0.000 0.430 149 G N 0.241 109.113 108.800 0.120 0.000 2.782 149 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.228 149 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.228 149 G C -0.807 174.154 174.900 0.101 0.000 1.372 149 G CA -0.933 44.231 45.100 0.106 0.000 0.862 149 G HN 0.375 nan 8.290 nan 0.000 0.547 150 V N 1.028 121.012 119.914 0.116 0.000 2.406 150 V HA 0.402 4.522 4.120 -0.000 0.000 0.272 150 V C 0.305 176.415 176.094 0.026 0.000 1.043 150 V CA 0.208 62.553 62.300 0.074 0.000 0.915 150 V CB 1.620 33.488 31.823 0.074 0.000 0.988 150 V HN 0.768 nan 8.190 nan 0.000 0.466 151 D N 4.137 124.531 120.400 -0.011 0.000 2.483 151 D HA 0.164 4.804 4.640 -0.000 0.000 0.220 151 D C 1.184 177.465 176.300 -0.032 0.000 1.173 151 D CA 0.047 54.016 54.000 -0.052 0.000 0.964 151 D CB 0.913 41.680 40.800 -0.054 0.000 1.046 151 D HN 0.605 nan 8.370 nan 0.000 0.517 152 Q N 1.486 121.276 119.800 -0.018 0.000 2.084 152 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 152 Q C 1.725 177.688 176.000 -0.062 0.000 0.978 152 Q CA 0.878 56.660 55.803 -0.035 0.000 0.844 152 Q CB 0.115 28.837 28.738 -0.028 0.000 0.898 152 Q HN 0.416 nan 8.270 nan 0.000 0.426 153 L N 1.044 122.227 121.223 -0.065 0.000 1.989 153 L HA -0.251 4.089 4.340 -0.000 0.000 0.211 153 L C 2.387 179.206 176.870 -0.085 0.000 1.071 153 L CA 2.050 56.833 54.840 -0.095 0.000 0.749 153 L CB -0.592 41.447 42.059 -0.035 0.000 0.890 153 L HN 0.150 nan 8.230 nan 0.000 0.431 154 Q N -0.600 119.168 119.800 -0.053 0.000 2.167 154 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 154 Q C 2.333 178.299 176.000 -0.055 0.000 0.970 154 Q CA 1.558 57.332 55.803 -0.047 0.000 0.855 154 Q CB -0.310 28.411 28.738 -0.027 0.000 0.911 154 Q HN 0.363 nan 8.270 nan 0.000 0.438 155 R N -0.635 119.834 120.500 -0.051 0.000 2.096 155 R HA -0.040 4.300 4.340 -0.000 0.000 0.235 155 R C 1.924 178.187 176.300 -0.062 0.000 1.127 155 R CA 1.501 57.573 56.100 -0.047 0.000 0.968 155 R CB -0.881 29.397 30.300 -0.037 0.000 0.861 155 R HN 0.240 nan 8.270 nan 0.000 0.440 156 V N 0.862 120.724 119.914 -0.085 0.000 2.343 156 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 156 V C 2.284 178.282 176.094 -0.160 0.000 1.051 156 V CA 1.657 63.882 62.300 -0.124 0.000 1.036 156 V CB -0.446 31.257 31.823 -0.200 0.000 0.654 156 V HN 0.238 nan 8.190 nan 0.000 0.451 157 I N 0.282 120.760 120.570 -0.153 0.000 2.142 157 I HA -0.206 3.964 4.170 -0.000 0.000 0.240 157 I C 2.338 178.401 176.117 -0.091 0.000 1.078 157 I CA 1.780 63.001 61.300 -0.132 0.000 1.343 157 I CB -1.401 36.541 38.000 -0.097 0.000 1.046 157 I HN 0.341 nan 8.210 nan 0.000 0.405 158 D N 0.597 120.956 120.400 -0.069 0.000 2.123 158 D HA -0.142 4.498 4.640 -0.000 0.000 0.196 158 D C 2.188 178.457 176.300 -0.051 0.000 0.992 158 D CA 1.631 55.601 54.000 -0.051 0.000 0.833 158 D CB -0.339 40.438 40.800 -0.040 0.000 0.954 158 D HN 0.291 nan 8.370 nan 0.000 0.455 159 T N 0.835 115.355 114.554 -0.055 0.000 2.777 159 T HA -0.025 4.324 4.350 -0.000 0.000 0.266 159 T C 2.223 176.890 174.700 -0.056 0.000 1.040 159 T CA 0.426 62.497 62.100 -0.048 0.000 1.141 159 T CB -0.134 68.711 68.868 -0.039 0.000 0.868 159 T HN 0.161 nan 8.240 nan 0.000 0.444 160 I N 0.675 121.202 120.570 -0.072 0.000 2.286 160 I HA -0.176 3.994 4.170 -0.000 0.000 0.248 160 I C 2.442 178.521 176.117 -0.063 0.000 1.115 160 I CA 1.361 62.617 61.300 -0.075 0.000 1.392 160 I CB -0.217 37.722 38.000 -0.102 0.000 1.065 160 I HN 0.213 nan 8.210 nan 0.000 0.418 161 K N 0.301 120.666 120.400 -0.058 0.000 2.116 161 K HA -0.008 4.312 4.320 -0.000 0.000 0.203 161 K C 1.519 178.095 176.600 -0.041 0.000 1.052 161 K CA 0.985 57.244 56.287 -0.047 0.000 0.952 161 K CB 0.021 32.495 32.500 -0.044 0.000 0.729 161 K HN 0.297 nan 8.250 nan 0.000 0.446 162 N N 0.106 118.782 118.700 -0.040 0.000 2.294 162 N HA -0.027 4.713 4.740 -0.000 0.000 0.186 162 N C -0.137 175.351 175.510 -0.036 0.000 1.107 162 N CA 0.446 53.475 53.050 -0.034 0.000 0.884 162 N CB 0.622 39.091 38.487 -0.030 0.000 1.030 162 N HN 0.041 nan 8.380 nan 0.000 0.482 163 N N 0.536 119.211 118.700 -0.042 0.000 2.666 163 N HA 0.151 4.891 4.740 -0.000 0.000 0.253 163 N C -2.181 173.294 175.510 -0.058 0.000 1.621 163 N CA -1.146 51.877 53.050 -0.044 0.000 0.785 163 N CB 0.963 39.429 38.487 -0.035 0.000 1.332 163 N HN -0.161 nan 8.380 nan 0.000 0.514 164 P HA -0.167 nan 4.420 nan 0.000 0.217 164 P C 0.900 178.108 177.300 -0.154 0.000 1.148 164 P CA 1.462 64.498 63.100 -0.106 0.000 0.828 164 P CB -0.038 31.598 31.700 -0.106 0.000 0.783 165 T N -4.191 110.286 114.554 -0.129 0.000 3.148 165 T HA -0.013 4.337 4.350 -0.000 0.000 0.253 165 T C 0.749 175.396 174.700 -0.088 0.000 1.134 165 T CA -0.336 61.679 62.100 -0.142 0.000 1.051 165 T CB -0.791 68.021 68.868 -0.092 0.000 0.959 165 T HN 0.097 nan 8.240 nan 0.000 0.525 166 D N 1.462 121.823 120.400 -0.066 0.000 2.449 166 D HA -0.002 4.638 4.640 -0.000 0.000 0.236 166 D C 0.500 176.794 176.300 -0.009 0.000 1.149 166 D CA 0.009 53.991 54.000 -0.030 0.000 0.878 166 D CB 0.688 41.474 40.800 -0.023 0.000 1.198 166 D HN 0.301 nan 8.370 nan 0.000 0.446 167 R N 2.287 122.797 120.500 0.016 0.000 2.507 167 R HA 0.133 4.473 4.340 -0.000 0.000 0.298 167 R C 0.331 176.662 176.300 0.050 0.000 0.999 167 R CA -0.139 55.992 56.100 0.050 0.000 1.082 167 R CB 0.531 30.863 30.300 0.054 0.000 1.246 167 R HN 0.156 nan 8.270 nan 0.000 0.553 168 R N 0.286 120.808 120.500 0.036 0.000 2.629 168 R HA 0.270 4.610 4.340 -0.000 0.000 0.386 168 R C -0.171 176.159 176.300 0.050 0.000 1.071 168 R CA -0.048 56.069 56.100 0.029 0.000 1.104 168 R CB 0.392 30.693 30.300 0.001 0.000 1.370 168 R HN 0.065 nan 8.270 nan 0.000 0.574 169 I N 2.210 122.834 120.570 0.090 0.000 2.366 169 I HA 0.077 4.247 4.170 -0.000 0.000 0.302 169 I C -0.261 175.985 176.117 0.215 0.000 1.194 169 I CA 0.345 61.727 61.300 0.137 0.000 1.667 169 I CB -0.229 37.875 38.000 0.172 0.000 1.501 169 I HN -0.021 nan 8.210 nan 0.000 0.776 170 I N 5.434 126.092 120.570 0.147 0.000 2.530 170 I HA 0.393 4.563 4.170 -0.000 0.000 0.297 170 I C -0.416 175.782 176.117 0.136 0.000 1.011 170 I CA -0.944 60.458 61.300 0.169 0.000 1.107 170 I CB 2.033 40.083 38.000 0.084 0.000 1.285 170 I HN 0.225 nan 8.210 nan 0.000 0.436 171 L N 5.146 126.473 121.223 0.174 0.000 2.377 171 L HA 0.545 4.885 4.340 -0.000 0.000 0.270 171 L C -0.544 176.407 176.870 0.135 0.000 0.991 171 L CA 0.220 55.074 54.840 0.023 0.000 0.851 171 L CB 1.346 43.345 42.059 -0.100 0.000 1.218 171 L HN 0.631 nan 8.230 nan 0.000 0.420 172 S N 2.963 118.775 115.700 0.187 0.000 2.526 172 S HA 0.848 5.318 4.470 -0.000 0.000 0.293 172 S C 0.408 175.338 174.600 0.548 0.000 1.092 172 S CA 0.122 58.563 58.200 0.402 0.000 0.980 172 S CB 1.883 65.267 63.200 0.307 0.000 1.048 172 S HN 0.816 nan 8.310 nan 0.000 0.483 173 A N 3.631 126.846 122.820 0.658 0.000 2.382 173 A HA 0.283 4.603 4.320 -0.000 0.000 0.228 173 A C 0.350 178.184 177.584 0.418 0.000 1.217 173 A CA -0.488 51.883 52.037 0.556 0.000 0.923 173 A CB -0.005 19.274 19.000 0.465 0.000 0.979 173 A HN 0.825 nan 8.150 nan 0.000 0.515 174 W N 2.000 123.483 121.300 0.305 0.000 2.368 174 W HA 0.286 4.946 4.660 -0.000 0.000 0.316 174 W C -0.843 175.846 176.519 0.284 0.000 1.375 174 W CA 0.154 57.635 57.345 0.225 0.000 1.261 174 W CB 0.438 30.026 29.460 0.212 0.000 1.298 174 W HN 0.256 nan 8.180 nan 0.000 0.539 175 N N 7.754 126.248 118.700 -0.344 0.000 2.607 175 N HA 0.194 4.934 4.740 -0.000 0.000 0.271 175 N C -2.118 173.120 175.510 -0.453 0.000 1.142 175 N CA -1.618 51.287 53.050 -0.241 0.000 0.810 175 N CB 1.707 39.971 38.487 -0.371 0.000 1.306 175 N HN 0.040 nan 8.380 nan 0.000 0.536 176 P HA -0.166 nan 4.420 nan 0.000 0.217 176 P C 1.203 178.393 177.300 -0.184 0.000 1.148 176 P CA 1.277 64.229 63.100 -0.246 0.000 0.828 176 P CB 0.533 32.228 31.700 -0.009 0.000 0.783 177 K N -0.454 119.857 120.400 -0.149 0.000 2.103 177 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 177 K C 1.068 177.566 176.600 -0.170 0.000 1.052 177 K CA 1.471 57.684 56.287 -0.124 0.000 0.945 177 K CB -0.254 32.192 32.500 -0.090 0.000 0.722 177 K HN -0.025 nan 8.250 nan 0.000 0.443 178 D N 0.822 121.076 120.400 -0.243 0.000 2.348 178 D HA -0.006 4.634 4.640 -0.000 0.000 0.211 178 D C 1.774 177.898 176.300 -0.293 0.000 0.998 178 D CA 0.212 54.049 54.000 -0.272 0.000 0.873 178 D CB 0.122 40.723 40.800 -0.330 0.000 0.925 178 D HN 0.183 nan 8.370 nan 0.000 0.524 179 L N 1.563 122.593 121.223 -0.323 0.000 2.010 179 L HA -0.192 4.148 4.340 -0.000 0.000 0.219 179 L C -0.371 176.375 176.870 -0.207 0.000 1.077 179 L CA 1.659 56.307 54.840 -0.319 0.000 0.773 179 L CB -1.983 39.869 42.059 -0.344 0.000 0.892 179 L HN 0.147 nan 8.230 nan 0.000 0.436 180 P HA -0.169 nan 4.420 nan 0.000 0.223 180 P C 1.599 178.840 177.300 -0.099 0.000 1.144 180 P CA 1.465 64.505 63.100 -0.100 0.000 0.783 180 P CB 0.021 31.677 31.700 -0.073 0.000 0.771 181 L N -2.201 118.934 121.223 -0.146 0.000 2.558 181 L HA 0.161 4.501 4.340 -0.000 0.000 0.225 181 L C 1.526 178.268 176.870 -0.212 0.000 1.128 181 L CA 0.078 54.827 54.840 -0.151 0.000 0.868 181 L CB -0.407 41.534 42.059 -0.197 0.000 1.006 181 L HN -0.037 nan 8.230 nan 0.000 0.454 182 M N -0.494 118.975 119.600 -0.219 0.000 2.233 182 M HA 0.241 4.721 4.480 -0.000 0.000 0.355 182 M C 1.335 177.588 176.300 -0.079 0.000 1.191 182 M CA -0.224 54.946 55.300 -0.216 0.000 1.101 182 M CB 1.774 34.215 32.600 -0.264 0.000 1.592 182 M HN 0.009 nan 8.290 nan 0.000 0.461 183 A N 3.550 126.359 122.820 -0.018 0.000 2.019 183 A HA 0.050 4.370 4.320 -0.000 0.000 0.219 183 A C 0.458 178.217 177.584 0.292 0.000 1.164 183 A CA 1.383 53.528 52.037 0.180 0.000 0.644 183 A CB 0.076 19.220 19.000 0.240 0.000 0.805 183 A HN 0.623 nan 8.150 nan 0.000 0.449 184 L N -1.419 119.896 121.223 0.153 0.000 2.565 184 L HA 0.506 4.846 4.340 -0.000 0.000 0.261 184 L C -2.950 173.955 176.870 0.058 0.000 0.932 184 L CA -1.782 53.176 54.840 0.197 0.000 0.878 184 L CB 2.040 44.301 42.059 0.337 0.000 1.333 184 L HN -0.160 nan 8.230 nan 0.000 0.409 185 P HA 0.306 nan 4.420 nan 0.000 0.271 185 P C -2.584 174.779 177.300 0.104 0.000 1.218 185 P CA -1.002 62.111 63.100 0.023 0.000 0.780 185 P CB -0.046 31.740 31.700 0.143 0.000 0.901 186 P HA -0.014 nan 4.420 nan 0.000 0.264 186 P C 0.201 177.738 177.300 0.394 0.000 1.193 186 P CA 0.329 63.452 63.100 0.039 0.000 0.763 186 P CB 0.174 31.934 31.700 0.101 0.000 0.810 187 C N 1.611 121.185 119.300 0.456 0.000 2.602 187 C HA -0.020 4.440 4.460 -0.000 0.000 0.282 187 C C 1.147 176.360 174.990 0.371 0.000 1.313 187 C CA 0.449 59.712 59.018 0.408 0.000 1.699 187 C CB -1.741 26.271 27.740 0.453 0.000 2.124 187 C HN 0.682 nan 8.230 nan 0.000 0.509 188 H N 1.177 120.506 119.070 0.432 0.000 3.008 188 H HA 0.396 4.952 4.556 0.000 0.000 0.268 188 H C 0.983 176.591 175.328 0.468 0.000 1.323 188 H CA -0.273 55.957 56.048 0.303 0.000 1.401 188 H CB -0.230 29.714 29.762 0.303 0.000 1.556 188 H HN 0.488 nan 8.280 nan 0.000 0.502 189 M N 1.724 121.569 119.600 0.408 0.000 2.492 189 M HA 0.166 4.646 4.480 -0.000 0.000 0.262 189 M C -0.526 176.152 176.300 0.630 0.000 1.090 189 M CA 0.554 56.169 55.300 0.525 0.000 1.110 189 M CB -0.204 32.655 32.600 0.431 0.000 1.407 189 M HN 0.554 nan 8.290 nan 0.000 0.470 190 F N -0.281 119.862 119.950 0.321 0.000 2.952 190 F HA 0.521 5.048 4.527 0.000 0.000 0.329 190 F C -1.971 173.895 175.800 0.111 0.000 1.137 190 F CA -1.879 56.263 58.000 0.237 0.000 0.889 190 F CB 0.405 39.503 39.000 0.163 0.000 1.335 190 F HN 0.218 nan 8.300 nan 0.000 0.449 191 C N 1.255 120.463 119.300 -0.152 0.000 3.173 191 C HA 0.859 5.319 4.460 -0.000 0.000 0.310 191 C C -1.418 173.527 174.990 -0.075 0.000 1.306 191 C CA -0.488 58.294 59.018 -0.393 0.000 1.426 191 C CB 1.431 28.967 27.740 -0.340 0.000 1.800 191 C HN 1.309 nan 8.230 nan 0.000 0.470 192 Q N 0.946 120.638 119.800 -0.179 0.000 2.337 192 Q HA 0.725 5.065 4.340 -0.000 0.000 0.270 192 Q C -1.872 174.011 176.000 -0.195 0.000 1.043 192 Q CA -0.361 55.434 55.803 -0.014 0.000 0.794 192 Q CB 1.424 30.262 28.738 0.167 0.000 1.281 192 Q HN 0.711 nan 8.270 nan 0.000 0.446 193 F N 2.701 122.737 119.950 0.144 0.000 2.425 193 F HA 0.590 5.117 4.527 -0.000 0.000 0.331 193 F C -0.494 175.431 175.800 0.208 0.000 1.085 193 F CA -0.655 57.437 58.000 0.153 0.000 1.028 193 F CB 1.238 40.292 39.000 0.090 0.000 1.177 193 F HN 0.514 nan 8.300 nan 0.000 0.487 194 F N 1.988 122.076 119.950 0.230 0.000 2.569 194 F HA 0.737 5.264 4.527 -0.000 0.000 0.312 194 F C -1.648 174.233 175.800 0.134 0.000 1.109 194 F CA -0.977 57.110 58.000 0.144 0.000 0.919 194 F CB 1.450 40.510 39.000 0.100 0.000 1.211 194 F HN 0.126 nan 8.300 nan 0.000 0.446 195 V N 4.363 124.003 119.914 -0.457 0.000 2.409 195 V HA 0.411 4.531 4.120 -0.000 0.000 0.291 195 V C -0.452 175.411 176.094 -0.386 0.000 1.020 195 V CA -0.725 61.425 62.300 -0.250 0.000 0.848 195 V CB 1.408 33.125 31.823 -0.176 0.000 0.990 195 V HN 0.810 nan 8.190 nan 0.000 0.430 196 S N 5.844 121.516 115.700 -0.047 0.000 2.475 196 S HA 0.588 5.058 4.470 -0.000 0.000 0.281 196 S C -0.013 174.570 174.600 -0.029 0.000 1.198 196 S CA -0.485 57.733 58.200 0.030 0.000 1.063 196 S CB 0.656 63.931 63.200 0.125 0.000 0.972 196 S HN 0.506 nan 8.310 nan 0.000 0.486 197 L N 3.772 124.972 121.223 -0.038 0.000 2.452 197 L HA 0.276 4.616 4.340 -0.000 0.000 0.267 197 L C -2.056 174.805 176.870 -0.015 0.000 1.188 197 L CA -1.907 52.913 54.840 -0.033 0.000 0.821 197 L CB -0.333 41.706 42.059 -0.033 0.000 1.102 197 L HN 0.333 nan 8.230 nan 0.000 0.470 198 P HA 0.115 nan 4.420 nan 0.000 0.264 198 P C -2.191 175.107 177.300 -0.004 0.000 1.193 198 P CA -0.593 62.502 63.100 -0.008 0.000 0.763 198 P CB -0.098 31.598 31.700 -0.006 0.000 0.810 204 G N 0.781 109.583 108.800 0.002 0.000 2.683 204 G HA2 0.118 4.078 3.960 -0.000 0.000 0.213 204 G HA3 0.118 4.078 3.960 -0.000 0.000 0.213 204 G C 0.598 175.502 174.900 0.006 0.000 1.142 204 G CA 0.417 45.519 45.100 0.003 0.000 0.793 204 G HN 0.370 nan 8.290 nan 0.000 0.534 205 S N 0.372 116.076 115.700 0.007 0.000 2.576 205 S HA 0.235 4.705 4.470 -0.000 0.000 0.272 205 S C 0.308 174.914 174.600 0.009 0.000 1.352 205 S CA -0.052 58.154 58.200 0.010 0.000 1.021 205 S CB 0.949 64.154 63.200 0.010 0.000 0.887 205 S HN 0.290 nan 8.310 nan 0.000 0.542 206 K N 1.875 122.284 120.400 0.016 0.000 2.218 206 K HA 0.293 4.613 4.320 -0.000 0.000 0.276 206 K C -2.516 174.091 176.600 0.012 0.000 1.022 206 K CA -1.561 54.736 56.287 0.017 0.000 0.946 206 K CB 0.115 32.634 32.500 0.031 0.000 1.000 206 K HN 0.305 nan 8.250 nan 0.000 0.468 207 P HA 0.008 nan 4.420 nan 0.000 0.269 207 P C -0.978 176.332 177.300 0.017 0.000 1.209 207 P CA -0.001 63.097 63.100 -0.002 0.000 0.776 207 P CB 0.518 32.208 31.700 -0.016 0.000 0.876 208 K N 1.808 122.216 120.400 0.014 0.000 2.201 208 K HA 0.417 4.737 4.320 -0.000 0.000 0.278 208 K C -0.572 176.100 176.600 0.120 0.000 1.027 208 K CA -0.773 55.542 56.287 0.046 0.000 0.909 208 K CB 0.755 33.210 32.500 -0.076 0.000 1.062 208 K HN 0.284 nan 8.250 nan 0.000 0.465 209 L N 1.819 123.143 121.223 0.168 0.000 2.296 209 L HA 0.357 4.697 4.340 -0.000 0.000 0.286 209 L C -0.843 176.203 176.870 0.294 0.000 1.023 209 L CA 0.271 55.240 54.840 0.216 0.000 0.812 209 L CB 1.664 43.821 42.059 0.163 0.000 1.223 209 L HN 0.504 nan 8.230 nan 0.000 0.421 210 S N 3.152 119.065 115.700 0.354 0.000 2.638 210 S HA 0.724 5.194 4.470 -0.000 0.000 0.302 210 S C -1.472 173.296 174.600 0.280 0.000 1.096 210 S CA -0.605 57.782 58.200 0.312 0.000 0.953 210 S CB 1.719 65.099 63.200 0.300 0.000 1.107 210 S HN 0.829 nan 8.310 nan 0.000 0.503 211 C N 2.892 122.302 119.300 0.183 0.000 2.608 211 C HA 0.733 5.193 4.460 -0.000 0.000 0.325 211 C C -1.250 173.747 174.990 0.012 0.000 1.147 211 C CA -0.626 58.389 59.018 -0.004 0.000 1.359 211 C CB -0.273 27.472 27.740 0.009 0.000 1.912 211 C HN 0.944 nan 8.230 nan 0.000 0.466 212 L N 7.707 128.837 121.223 -0.154 0.000 2.325 212 L HA 0.720 5.060 4.340 -0.000 0.000 0.281 212 L C -0.657 176.025 176.870 -0.313 0.000 1.004 212 L CA -0.317 54.399 54.840 -0.207 0.000 0.823 212 L CB 1.391 43.357 42.059 -0.155 0.000 1.236 212 L HN 0.802 nan 8.230 nan 0.000 0.415 213 M N 5.057 124.449 119.600 -0.346 0.000 2.383 213 M HA 0.318 4.798 4.480 -0.000 0.000 0.325 213 M C -2.113 173.926 176.300 -0.435 0.000 1.092 213 M CA -0.496 54.501 55.300 -0.505 0.000 0.961 213 M CB 1.878 34.109 32.600 -0.615 0.000 1.672 213 M HN 0.674 nan 8.290 nan 0.000 0.438 214 Y N 3.297 123.199 120.300 -0.664 0.000 2.335 214 Y HA 0.433 4.983 4.550 0.000 0.000 0.338 214 Y C -0.919 174.863 175.900 -0.196 0.000 0.977 214 Y CA -0.237 57.626 58.100 -0.395 0.000 1.114 214 Y CB 1.207 39.471 38.460 -0.327 0.000 1.182 214 Y HN 0.710 nan 8.280 nan 0.000 0.463 215 Q N 6.636 126.026 119.800 -0.684 0.000 2.341 215 Q HA 0.275 4.615 4.340 -0.000 0.000 0.268 215 Q C 0.741 176.456 176.000 -0.476 0.000 1.013 215 Q CA -0.706 54.897 55.803 -0.333 0.000 0.798 215 Q CB 1.059 29.700 28.738 -0.161 0.000 1.253 215 Q HN 0.988 nan 8.270 nan 0.000 0.457 216 R N 1.342 121.764 120.500 -0.131 0.000 2.092 216 R HA 0.040 4.380 4.340 -0.000 0.000 0.231 216 R C 0.416 176.765 176.300 0.081 0.000 1.119 216 R CA 0.892 57.010 56.100 0.029 0.000 0.970 216 R CB 0.144 30.513 30.300 0.116 0.000 0.864 216 R HN 0.279 nan 8.270 nan 0.000 0.440 217 S N -0.313 115.463 115.700 0.126 0.000 2.594 217 S HA 0.487 4.957 4.470 -0.000 0.000 0.296 217 S C -1.404 173.306 174.600 0.183 0.000 1.124 217 S CA -0.904 57.436 58.200 0.233 0.000 1.011 217 S CB 1.551 64.930 63.200 0.297 0.000 1.016 217 S HN 0.371 nan 8.310 nan 0.000 0.485 218 C N 3.884 123.218 119.300 0.058 0.000 2.344 218 C HA 0.491 4.951 4.460 -0.000 0.000 0.326 218 C C -0.357 174.345 174.990 -0.480 0.000 1.201 218 C CA -1.198 57.748 59.018 -0.120 0.000 1.410 218 C CB 0.455 28.123 27.740 -0.121 0.000 2.070 218 C HN 0.874 nan 8.230 nan 0.000 0.445 219 D N 2.422 122.720 120.400 -0.170 0.000 2.422 219 D HA 0.197 4.837 4.640 -0.000 0.000 0.227 219 D C 0.834 177.178 176.300 0.074 0.000 1.190 219 D CA -0.251 53.726 54.000 -0.039 0.000 0.905 219 D CB 0.568 41.544 40.800 0.293 0.000 1.034 219 D HN 0.452 nan 8.370 nan 0.000 0.507 220 L N 3.260 124.496 121.223 0.023 0.000 2.079 220 L HA -0.017 4.324 4.340 -0.000 0.000 0.210 220 L C 2.492 179.534 176.870 0.287 0.000 1.081 220 L CA 1.840 56.772 54.840 0.153 0.000 0.752 220 L CB -0.268 41.799 42.059 0.012 0.000 0.896 220 L HN 0.557 nan 8.230 nan 0.000 0.433 221 G N -0.892 108.072 108.800 0.272 0.000 2.414 221 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.215 221 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.215 221 G C 1.543 176.528 174.900 0.142 0.000 1.188 221 G CA 0.838 46.064 45.100 0.209 0.000 0.783 221 G HN 0.294 nan 8.290 nan 0.000 0.537 222 L N -0.263 121.042 121.223 0.137 0.000 2.362 222 L HA 0.263 4.603 4.340 -0.000 0.000 0.204 222 L C 3.052 179.956 176.870 0.055 0.000 1.060 222 L CA 0.677 55.548 54.840 0.052 0.000 0.827 222 L CB -0.325 41.721 42.059 -0.022 0.000 1.027 222 L HN 0.310 nan 8.230 nan 0.000 0.474 223 G N 0.010 108.866 108.800 0.093 0.000 2.424 223 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.214 223 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.214 223 G C 1.550 176.568 174.900 0.198 0.000 1.202 223 G CA 0.788 45.947 45.100 0.099 0.000 0.793 223 G HN 0.071 nan 8.290 nan 0.000 0.534 224 V N 2.335 122.383 119.914 0.224 0.000 2.317 224 V HA -0.176 3.944 4.120 -0.000 0.000 0.251 224 V C 0.354 176.585 176.094 0.228 0.000 1.065 224 V CA 2.471 64.932 62.300 0.268 0.000 1.049 224 V CB -1.271 30.785 31.823 0.388 0.000 0.651 224 V HN 0.307 nan 8.190 nan 0.000 0.450 225 P HA -0.129 nan 4.420 nan 0.000 0.216 225 P C 1.600 178.943 177.300 0.072 0.000 1.150 225 P CA 1.492 64.616 63.100 0.039 0.000 0.837 225 P CB -0.101 31.640 31.700 0.069 0.000 0.786 226 F N -0.202 119.729 119.950 -0.032 0.000 2.128 226 F HA -0.110 4.417 4.527 0.000 0.000 0.295 226 F C 2.040 177.816 175.800 -0.041 0.000 1.100 226 F CA 1.522 59.488 58.000 -0.056 0.000 1.260 226 F CB -1.501 37.477 39.000 -0.037 0.000 1.009 226 F HN -0.102 nan 8.300 nan 0.000 0.476 227 N N 0.397 119.234 118.700 0.228 0.000 2.061 227 N HA -0.210 4.530 4.740 -0.000 0.000 0.193 227 N C 1.914 177.519 175.510 0.159 0.000 1.030 227 N CA 1.667 54.831 53.050 0.190 0.000 0.856 227 N CB -0.305 38.312 38.487 0.216 0.000 1.023 227 N HN 0.181 nan 8.380 nan 0.000 0.424 228 I N 0.807 121.449 120.570 0.120 0.000 2.142 228 I HA -0.273 3.897 4.170 -0.000 0.000 0.240 228 I C 2.439 178.411 176.117 -0.242 0.000 1.078 228 I CA 1.089 62.421 61.300 0.053 0.000 1.343 228 I CB -0.424 37.538 38.000 -0.062 0.000 1.046 228 I HN 0.198 nan 8.210 nan 0.000 0.405 229 A N -0.356 122.302 122.820 -0.269 0.000 1.930 229 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 229 A C 2.478 179.885 177.584 -0.294 0.000 1.175 229 A CA 2.079 53.910 52.037 -0.343 0.000 0.627 229 A CB -0.761 17.999 19.000 -0.400 0.000 0.815 229 A HN 0.403 nan 8.150 nan 0.000 0.443 230 S N -1.509 114.053 115.700 -0.230 0.000 2.351 230 S HA -0.202 4.268 4.470 -0.000 0.000 0.220 230 S C 1.899 176.327 174.600 -0.287 0.000 1.035 230 S CA 1.767 59.836 58.200 -0.217 0.000 1.031 230 S CB -0.543 62.575 63.200 -0.135 0.000 0.928 230 S HN 0.611 nan 8.310 nan 0.000 0.433 231 Y N 1.469 121.577 120.300 -0.320 0.000 2.352 231 Y HA 0.114 4.664 4.550 -0.000 0.000 0.292 231 Y C 2.563 178.125 175.900 -0.563 0.000 1.136 231 Y CA 0.727 58.569 58.100 -0.430 0.000 1.227 231 Y CB -0.520 37.581 38.460 -0.599 0.000 0.991 231 Y HN 0.388 nan 8.280 nan 0.000 0.545 232 A N -0.122 122.372 122.820 -0.543 0.000 1.898 232 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 232 A C 2.167 179.740 177.584 -0.019 0.000 1.181 232 A CA 1.326 53.160 52.037 -0.339 0.000 0.620 232 A CB -0.928 17.894 19.000 -0.297 0.000 0.819 232 A HN 0.455 nan 8.150 nan 0.000 0.442 233 L N -1.032 120.176 121.223 -0.024 0.000 2.056 233 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 233 L C 2.529 179.497 176.870 0.162 0.000 1.078 233 L CA 1.015 55.935 54.840 0.133 0.000 0.749 233 L CB -0.494 41.589 42.059 0.041 0.000 0.901 233 L HN 0.456 nan 8.230 nan 0.000 0.433 234 L N -0.417 120.824 121.223 0.031 0.000 2.042 234 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 234 L C 2.418 179.346 176.870 0.097 0.000 1.076 234 L CA 2.091 56.955 54.840 0.039 0.000 0.749 234 L CB -0.783 41.268 42.059 -0.013 0.000 0.893 234 L HN 0.152 nan 8.230 nan 0.000 0.432 235 T N -1.426 113.206 114.554 0.129 0.000 2.821 235 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 235 T C 1.785 176.531 174.700 0.076 0.000 1.046 235 T CA 1.448 63.641 62.100 0.156 0.000 1.139 235 T CB -0.440 68.496 68.868 0.113 0.000 0.871 235 T HN 0.464 nan 8.240 nan 0.000 0.454 236 H N 0.696 119.852 119.070 0.144 0.000 2.353 236 H HA 0.078 4.634 4.556 0.000 0.000 0.300 236 H C 2.382 177.905 175.328 0.325 0.000 1.090 236 H CA 1.270 57.456 56.048 0.231 0.000 1.327 236 H CB -0.292 29.584 29.762 0.189 0.000 1.383 236 H HN 0.371 nan 8.280 nan 0.000 0.508 237 M N -0.011 119.768 119.600 0.298 0.000 2.067 237 M HA -0.157 4.323 4.480 -0.000 0.000 0.260 237 M C 2.546 178.819 176.300 -0.045 0.000 1.069 237 M CA 1.559 56.796 55.300 -0.104 0.000 1.117 237 M CB -0.300 31.980 32.600 -0.533 0.000 1.334 237 M HN 0.113 nan 8.290 nan 0.000 0.407 238 I N 0.110 120.649 120.570 -0.052 0.000 2.286 238 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 238 I C 2.689 178.788 176.117 -0.030 0.000 1.115 238 I CA 1.120 62.365 61.300 -0.093 0.000 1.392 238 I CB -0.619 37.236 38.000 -0.243 0.000 1.065 238 I HN 0.288 nan 8.210 nan 0.000 0.418 239 A N 0.761 123.607 122.820 0.043 0.000 1.902 239 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 239 A C 2.257 179.890 177.584 0.082 0.000 1.181 239 A CA 1.546 53.627 52.037 0.074 0.000 0.623 239 A CB -0.747 18.328 19.000 0.126 0.000 0.818 239 A HN 0.385 nan 8.150 nan 0.000 0.443 240 L N -0.146 121.144 121.223 0.111 0.000 2.046 240 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 240 L C 2.010 178.865 176.870 -0.026 0.000 1.077 240 L CA 1.709 56.569 54.840 0.034 0.000 0.747 240 L CB -0.342 41.639 42.059 -0.130 0.000 0.896 240 L HN 0.345 nan 8.230 nan 0.000 0.432 241 I N -0.431 120.135 120.570 -0.006 0.000 2.546 241 I HA -0.133 4.037 4.170 -0.000 0.000 0.255 241 I C 1.998 178.094 176.117 -0.035 0.000 1.163 241 I CA 1.600 62.885 61.300 -0.026 0.000 1.457 241 I CB -1.945 36.061 38.000 0.011 0.000 1.092 241 I HN 0.515 nan 8.210 nan 0.000 0.434 242 T N -3.583 110.953 114.554 -0.030 0.000 3.105 242 T HA 0.101 4.451 4.350 -0.000 0.000 0.253 242 T C 0.429 175.117 174.700 -0.020 0.000 1.047 242 T CA -0.215 61.863 62.100 -0.036 0.000 0.944 242 T CB 0.006 68.841 68.868 -0.055 0.000 1.016 242 T HN 0.131 nan 8.240 nan 0.000 0.544 243 D N 2.027 122.423 120.400 -0.006 0.000 2.772 243 D HA -0.125 4.515 4.640 -0.000 0.000 0.233 243 D C 0.249 176.559 176.300 0.017 0.000 1.143 243 D CA 1.576 55.580 54.000 0.006 0.000 0.700 243 D CB -1.754 39.042 40.800 -0.006 0.000 1.076 243 D HN 0.811 nan 8.370 nan 0.000 0.430 244 T N -3.169 111.403 114.554 0.030 0.000 2.940 244 T HA 0.637 4.987 4.350 -0.000 0.000 0.288 244 T C -0.126 174.617 174.700 0.071 0.000 1.045 244 T CA -0.980 61.144 62.100 0.040 0.000 1.018 244 T CB 2.982 71.869 68.868 0.031 0.000 1.151 244 T HN -0.038 nan 8.240 nan 0.000 0.529 245 E N 2.368 122.614 120.200 0.078 0.000 2.113 245 E HA 0.418 4.768 4.350 -0.000 0.000 0.273 245 E C -2.543 174.128 176.600 0.118 0.000 0.924 245 E CA -2.747 53.714 56.400 0.102 0.000 0.764 245 E CB 1.035 30.789 29.700 0.091 0.000 1.104 245 E HN 0.400 nan 8.360 nan 0.000 0.406 246 P HA 0.004 nan 4.420 nan 0.000 0.264 246 P C -0.647 176.738 177.300 0.142 0.000 1.193 246 P CA 0.412 63.540 63.100 0.046 0.000 0.763 246 P CB 1.237 32.818 31.700 -0.198 0.000 0.810 247 H N 2.163 121.268 119.070 0.059 0.000 2.247 247 H HA 0.344 4.900 4.556 -0.000 0.000 0.267 247 H C -0.136 175.250 175.328 0.096 0.000 0.952 247 H CA 0.560 56.658 56.048 0.083 0.000 1.250 247 H CB 0.898 30.722 29.762 0.102 0.000 1.441 247 H HN 0.494 nan 8.280 nan 0.000 0.553 248 E N -0.471 119.710 120.200 -0.031 0.000 2.366 248 E HA 0.312 4.662 4.350 -0.000 0.000 0.278 248 E C -1.851 174.840 176.600 0.151 0.000 0.923 248 E CA -1.023 55.340 56.400 -0.062 0.000 0.761 248 E CB 2.003 31.573 29.700 -0.217 0.000 1.231 248 E HN 0.117 nan 8.360 nan 0.000 0.443 249 F N 4.502 124.473 119.950 0.034 0.000 2.477 249 F HA 0.558 5.085 4.527 -0.000 0.000 0.335 249 F C -1.768 174.090 175.800 0.096 0.000 1.130 249 F CA -0.856 57.188 58.000 0.074 0.000 0.948 249 F CB 0.710 39.782 39.000 0.121 0.000 1.154 249 F HN 0.309 nan 8.300 nan 0.000 0.439 250 I N 6.712 126.902 120.570 -0.635 0.000 2.441 250 I HA 0.455 4.625 4.170 -0.000 0.000 0.295 250 I C -1.323 174.251 176.117 -0.906 0.000 0.994 250 I CA -0.805 60.121 61.300 -0.624 0.000 1.144 250 I CB 1.755 39.569 38.000 -0.309 0.000 1.314 250 I HN 0.531 nan 8.210 nan 0.000 0.445 251 L N 5.893 126.721 121.223 -0.658 0.000 2.372 251 L HA 0.590 4.930 4.340 -0.000 0.000 0.273 251 L C -0.756 175.894 176.870 -0.366 0.000 0.989 251 L CA -0.476 54.069 54.840 -0.492 0.000 0.841 251 L CB 1.278 43.162 42.059 -0.291 0.000 1.225 251 L HN 0.631 nan 8.230 nan 0.000 0.414 252 Q N 4.835 124.439 119.800 -0.325 0.000 2.290 252 Q HA 0.657 4.997 4.340 -0.000 0.000 0.259 252 Q C -1.324 174.384 176.000 -0.486 0.000 0.941 252 Q CA 0.008 55.637 55.803 -0.291 0.000 0.912 252 Q CB 1.394 30.098 28.738 -0.056 0.000 1.244 252 Q HN 0.742 nan 8.270 nan 0.000 0.441 253 M N 2.477 121.789 119.600 -0.481 0.000 2.472 253 M HA 0.563 5.043 4.480 -0.000 0.000 0.331 253 M C 0.597 176.602 176.300 -0.491 0.000 1.170 253 M CA -0.533 54.453 55.300 -0.522 0.000 1.009 253 M CB 2.028 34.388 32.600 -0.399 0.000 1.672 253 M HN 0.855 nan 8.290 nan 0.000 0.453 254 G N -0.180 108.366 108.800 -0.425 0.000 2.548 254 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.221 254 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.221 254 G C -0.262 174.694 174.900 0.092 0.000 1.796 254 G CA 0.016 45.037 45.100 -0.131 0.000 0.889 254 G HN 0.674 nan 8.290 nan 0.000 0.599 255 D N 1.923 122.471 120.400 0.247 0.000 2.422 255 D HA 0.468 5.108 4.640 -0.000 0.000 0.227 255 D C -0.102 176.333 176.300 0.225 0.000 1.190 255 D CA -0.252 53.927 54.000 0.298 0.000 0.905 255 D CB 0.607 41.559 40.800 0.254 0.000 1.034 255 D HN 0.244 nan 8.370 nan 0.000 0.507 256 A N 5.622 128.508 122.820 0.110 0.000 2.269 256 A HA 0.452 4.772 4.320 -0.000 0.000 0.302 256 A C -0.162 177.445 177.584 0.038 0.000 1.266 256 A CA -0.516 51.510 52.037 -0.017 0.000 0.894 256 A CB 0.310 19.258 19.000 -0.087 0.000 1.147 256 A HN 0.726 nan 8.150 nan 0.000 0.537 257 H N -0.258 118.790 119.070 -0.036 0.000 2.946 257 H HA 0.746 5.302 4.556 0.000 0.000 0.365 257 H C -1.871 173.417 175.328 -0.065 0.000 1.197 257 H CA -1.299 54.699 56.048 -0.084 0.000 1.131 257 H CB 1.361 31.012 29.762 -0.185 0.000 1.849 257 H HN 0.261 nan 8.280 nan 0.000 0.555 258 V N 2.403 122.332 119.914 0.026 0.000 2.443 258 V HA 0.141 4.261 4.120 -0.000 0.000 0.293 258 V C -0.760 175.346 176.094 0.019 0.000 1.021 258 V CA -0.738 61.599 62.300 0.063 0.000 0.848 258 V CB 0.714 32.578 31.823 0.067 0.000 0.998 258 V HN 0.607 nan 8.190 nan 0.000 0.424 259 Y N 4.354 124.659 120.300 0.008 0.000 2.578 259 Y HA 0.115 4.665 4.550 -0.000 0.000 0.339 259 Y C 1.926 177.767 175.900 -0.099 0.000 1.231 259 Y CA -0.022 57.990 58.100 -0.147 0.000 1.461 259 Y CB 0.618 38.770 38.460 -0.514 0.000 1.323 259 Y HN 0.527 nan 8.280 nan 0.000 0.590 260 R N 1.313 121.858 120.500 0.074 0.000 2.103 260 R HA -0.176 4.164 4.340 -0.000 0.000 0.242 260 R C 1.026 177.374 176.300 0.079 0.000 1.142 260 R CA 1.751 57.887 56.100 0.060 0.000 0.960 260 R CB -0.815 29.513 30.300 0.047 0.000 0.858 260 R HN 0.808 nan 8.270 nan 0.000 0.439 261 D N -0.883 119.560 120.400 0.072 0.000 2.324 261 D HA -0.080 4.560 4.640 -0.000 0.000 0.235 261 D C 0.963 177.420 176.300 0.262 0.000 1.095 261 D CA 0.502 54.570 54.000 0.114 0.000 0.871 261 D CB -0.438 40.411 40.800 0.081 0.000 0.906 261 D HN 0.475 nan 8.370 nan 0.000 0.522 262 H N -0.899 118.236 119.070 0.108 0.000 2.885 262 H HA 0.145 4.701 4.556 0.000 0.000 0.260 262 H C 1.936 177.307 175.328 0.071 0.000 0.985 262 H CA -0.162 55.943 56.048 0.095 0.000 1.210 262 H CB 1.136 30.983 29.762 0.141 0.000 1.466 262 H HN -0.056 nan 8.280 nan 0.000 0.493 263 V N 1.559 121.583 119.914 0.183 0.000 2.231 263 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 263 V C 2.245 178.384 176.094 0.074 0.000 1.054 263 V CA 1.911 64.273 62.300 0.105 0.000 1.015 263 V CB -0.258 31.608 31.823 0.072 0.000 0.638 263 V HN 0.441 nan 8.190 nan 0.000 0.444 264 E N -0.547 119.693 120.200 0.068 0.000 2.051 264 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 264 E C 0.411 177.032 176.600 0.035 0.000 0.991 264 E CA 1.732 58.158 56.400 0.043 0.000 0.799 264 E CB -1.802 27.921 29.700 0.038 0.000 0.748 264 E HN 0.510 nan 8.360 nan 0.000 0.449 265 P HA -0.097 nan 4.420 nan 0.000 0.216 265 P C 1.616 178.927 177.300 0.018 0.000 1.150 265 P CA 0.960 64.073 63.100 0.022 0.000 0.837 265 P CB -0.056 31.651 31.700 0.012 0.000 0.786 266 L N -0.796 120.449 121.223 0.037 0.000 2.141 266 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 266 L C 2.231 179.111 176.870 0.017 0.000 1.094 266 L CA 1.404 56.266 54.840 0.037 0.000 0.763 266 L CB -0.659 41.433 42.059 0.055 0.000 0.908 266 L HN -0.033 nan 8.230 nan 0.000 0.437 267 K N -0.542 119.866 120.400 0.013 0.000 2.152 267 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 267 K C 2.032 178.618 176.600 -0.023 0.000 1.048 267 K CA 1.686 57.972 56.287 -0.003 0.000 0.933 267 K CB -0.227 32.274 32.500 0.001 0.000 0.721 267 K HN 0.276 nan 8.250 nan 0.000 0.447 268 T N 1.009 115.548 114.554 -0.025 0.000 2.777 268 T HA -0.179 4.171 4.350 -0.000 0.000 0.266 268 T C 1.859 176.509 174.700 -0.084 0.000 1.040 268 T CA 1.156 63.225 62.100 -0.052 0.000 1.141 268 T CB -0.050 68.795 68.868 -0.039 0.000 0.868 268 T HN 0.320 nan 8.240 nan 0.000 0.444 269 Q N 0.380 120.149 119.800 -0.052 0.000 2.119 269 Q HA 0.023 4.363 4.340 -0.000 0.000 0.201 269 Q C 2.121 178.076 176.000 -0.075 0.000 0.972 269 Q CA 0.918 56.685 55.803 -0.060 0.000 0.847 269 Q CB -0.274 28.478 28.738 0.024 0.000 0.903 269 Q HN 0.481 nan 8.270 nan 0.000 0.433 270 L N 0.551 121.750 121.223 -0.040 0.000 2.353 270 L HA -0.162 4.178 4.340 -0.000 0.000 0.220 270 L C 1.699 178.534 176.870 -0.058 0.000 1.133 270 L CA 1.014 55.839 54.840 -0.026 0.000 0.798 270 L CB -0.235 41.819 42.059 -0.010 0.000 0.922 270 L HN 0.279 nan 8.230 nan 0.000 0.445 271 E N -0.176 119.957 120.200 -0.111 0.000 2.435 271 E HA 0.004 4.354 4.350 -0.000 0.000 0.195 271 E C 0.422 176.876 176.600 -0.244 0.000 1.029 271 E CA 0.027 56.342 56.400 -0.143 0.000 0.865 271 E CB 0.255 29.866 29.700 -0.147 0.000 0.833 271 E HN 0.447 nan 8.360 nan 0.000 0.510 272 R N 1.532 121.822 120.500 -0.349 0.000 2.410 272 R HA 0.208 4.548 4.340 -0.000 0.000 0.288 272 R C -0.028 176.084 176.300 -0.313 0.000 1.051 272 R CA -0.234 55.501 56.100 -0.609 0.000 1.021 272 R CB 1.025 30.717 30.300 -1.013 0.000 1.032 272 R HN 0.026 nan 8.270 nan 0.000 0.481 273 E N 4.043 124.138 120.200 -0.176 0.000 2.200 273 E HA 0.212 4.562 4.350 -0.000 0.000 0.283 273 E C -2.224 174.418 176.600 0.069 0.000 1.015 273 E CA -2.221 54.187 56.400 0.013 0.000 0.819 273 E CB 0.981 30.756 29.700 0.124 0.000 1.081 273 E HN 0.213 nan 8.360 nan 0.000 0.397 274 P HA 0.052 nan 4.420 nan 0.000 0.267 274 P C -1.053 176.094 177.300 -0.254 0.000 1.200 274 P CA -0.059 62.790 63.100 -0.418 0.000 0.772 274 P CB 0.598 31.562 31.700 -1.226 0.000 0.855 275 R N 1.411 121.828 120.500 -0.139 0.000 2.643 275 R HA 0.341 4.681 4.340 -0.000 0.000 0.272 275 R C -0.253 176.076 176.300 0.048 0.000 0.995 275 R CA -0.631 55.442 56.100 -0.046 0.000 1.032 275 R CB 0.191 30.441 30.300 -0.084 0.000 1.126 275 R HN 0.393 nan 8.270 nan 0.000 0.505 276 D N 1.590 122.032 120.400 0.070 0.000 2.488 276 D HA -0.047 4.593 4.640 -0.000 0.000 0.238 276 D C 0.005 176.376 176.300 0.119 0.000 1.138 276 D CA 0.642 54.678 54.000 0.060 0.000 0.873 276 D CB 0.260 41.080 40.800 0.034 0.000 1.183 276 D HN 0.119 nan 8.370 nan 0.000 0.458 277 F N 2.797 122.818 119.950 0.119 0.000 2.545 277 F HA 0.113 4.640 4.527 0.000 0.000 0.348 277 F C -1.058 174.768 175.800 0.044 0.000 1.163 277 F CA -1.591 56.458 58.000 0.082 0.000 1.331 277 F CB -0.498 38.514 39.000 0.021 0.000 1.138 277 F HN 0.174 nan 8.300 nan 0.000 0.602 278 P HA 0.219 nan 4.420 nan 0.000 0.277 278 P C -1.269 176.036 177.300 0.008 0.000 1.271 278 P CA -0.537 62.626 63.100 0.105 0.000 0.795 278 P CB 1.198 32.942 31.700 0.073 0.000 1.101 279 K N -0.184 120.189 120.400 -0.045 0.000 2.267 279 K HA 0.537 4.857 4.320 -0.000 0.000 0.246 279 K C -0.725 175.749 176.600 -0.209 0.000 0.954 279 K CA -0.993 55.229 56.287 -0.108 0.000 0.824 279 K CB 1.524 33.984 32.500 -0.067 0.000 1.167 279 K HN 0.266 nan 8.250 nan 0.000 0.431 280 L N 2.114 123.132 121.223 -0.341 0.000 2.309 280 L HA 0.435 4.775 4.340 -0.000 0.000 0.282 280 L C -1.182 175.358 176.870 -0.550 0.000 1.036 280 L CA 0.013 54.545 54.840 -0.513 0.000 0.806 280 L CB 0.790 42.366 42.059 -0.806 0.000 1.220 280 L HN 0.398 nan 8.230 nan 0.000 0.429 281 K N 3.855 123.929 120.400 -0.543 0.000 2.435 281 K HA 0.389 4.709 4.320 -0.000 0.000 0.251 281 K C -1.714 174.580 176.600 -0.510 0.000 0.954 281 K CA -0.256 55.760 56.287 -0.452 0.000 0.820 281 K CB 1.603 33.984 32.500 -0.198 0.000 1.292 281 K HN 0.618 nan 8.250 nan 0.000 0.436 282 W N 0.152 121.400 121.300 -0.086 0.000 2.469 282 W HA 0.393 5.053 4.660 -0.000 0.000 0.320 282 W C 1.117 177.590 176.519 -0.078 0.000 1.086 282 W CA -0.740 56.540 57.345 -0.109 0.000 1.211 282 W CB 1.450 30.844 29.460 -0.110 0.000 1.298 282 W HN 0.786 nan 8.180 nan 0.000 0.525 283 A N 3.360 126.297 122.820 0.194 0.000 2.119 283 A HA 0.130 4.450 4.320 -0.000 0.000 0.216 283 A C 0.894 178.517 177.584 0.066 0.000 1.152 283 A CA 0.784 52.880 52.037 0.099 0.000 0.708 283 A CB -0.105 18.948 19.000 0.088 0.000 0.805 283 A HN 0.670 nan 8.150 nan 0.000 0.460 284 R N -0.976 119.558 120.500 0.057 0.000 2.905 284 R HA 0.491 4.831 4.340 -0.000 0.000 0.260 284 R C -0.320 175.946 176.300 -0.058 0.000 1.086 284 R CA -0.061 56.023 56.100 -0.026 0.000 0.978 284 R CB 1.519 31.764 30.300 -0.091 0.000 1.215 284 R HN 0.315 nan 8.270 nan 0.000 0.480 285 S N -0.244 115.402 115.700 -0.091 0.000 2.669 285 S HA 0.151 4.621 4.470 -0.000 0.000 0.270 285 S C 0.993 175.470 174.600 -0.205 0.000 1.225 285 S CA -0.699 57.438 58.200 -0.105 0.000 0.991 285 S CB 1.630 64.789 63.200 -0.068 0.000 0.987 285 S HN 0.766 nan 8.310 nan 0.000 0.552 286 K N 0.490 120.775 120.400 -0.191 0.000 2.063 286 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 286 K C 1.579 178.056 176.600 -0.204 0.000 1.048 286 K CA 1.940 58.086 56.287 -0.234 0.000 0.928 286 K CB -0.400 32.010 32.500 -0.150 0.000 0.713 286 K HN 0.675 nan 8.250 nan 0.000 0.442 287 E N 0.976 121.092 120.200 -0.140 0.000 2.077 287 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 287 E C 1.867 178.389 176.600 -0.129 0.000 0.989 287 E CA 1.665 57.997 56.400 -0.113 0.000 0.800 287 E CB -0.060 29.593 29.700 -0.078 0.000 0.746 287 E HN 0.448 nan 8.360 nan 0.000 0.452 288 E N 0.133 120.248 120.200 -0.140 0.000 2.047 288 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 288 E C 2.156 178.640 176.600 -0.193 0.000 0.987 288 E CA 0.910 57.228 56.400 -0.138 0.000 0.799 288 E CB -0.171 29.457 29.700 -0.120 0.000 0.752 288 E HN 0.264 nan 8.360 nan 0.000 0.449 289 I N -0.011 120.377 120.570 -0.303 0.000 2.315 289 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 289 I C 2.019 177.938 176.117 -0.329 0.000 1.117 289 I CA 1.051 62.083 61.300 -0.447 0.000 1.404 289 I CB -0.491 36.992 38.000 -0.862 0.000 1.071 289 I HN 0.344 nan 8.210 nan 0.000 0.419 290 G N 1.342 109.990 108.800 -0.254 0.000 5.356 290 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.309 290 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.309 290 G C 0.010 174.829 174.900 -0.135 0.000 1.451 290 G CA 0.536 45.540 45.100 -0.160 0.000 0.978 290 G HN 0.533 nan 8.290 nan 0.000 0.771 291 D N -0.916 119.419 120.400 -0.108 0.000 2.781 291 D HA 0.641 5.281 4.640 -0.000 0.000 0.295 291 D C 1.012 177.357 176.300 0.074 0.000 1.143 291 D CA -0.279 53.704 54.000 -0.029 0.000 1.076 291 D CB 0.174 40.970 40.800 -0.007 0.000 1.444 291 D HN 0.557 nan 8.370 nan 0.000 0.567 292 I N -0.076 120.578 120.570 0.140 0.000 2.530 292 I HA -0.124 4.046 4.170 -0.000 0.000 0.257 292 I C 0.519 176.804 176.117 0.280 0.000 1.179 292 I CA 1.449 62.896 61.300 0.245 0.000 1.440 292 I CB -0.332 37.724 38.000 0.093 0.000 1.087 292 I HN 0.300 nan 8.210 nan 0.000 0.440 293 D N -0.384 120.121 120.400 0.176 0.000 2.339 293 D HA 0.152 4.792 4.640 -0.000 0.000 0.217 293 D C 1.781 178.166 176.300 0.142 0.000 1.050 293 D CA 0.697 54.793 54.000 0.159 0.000 0.856 293 D CB 0.261 41.122 40.800 0.101 0.000 0.922 293 D HN 0.455 nan 8.370 nan 0.000 0.518 294 G N -0.099 108.762 108.800 0.102 0.000 3.233 294 G HA2 0.082 4.042 3.960 -0.000 0.000 0.234 294 G HA3 0.082 4.042 3.960 -0.000 0.000 0.234 294 G C 0.267 175.125 174.900 -0.071 0.000 1.137 294 G CA -0.340 44.745 45.100 -0.025 0.000 0.763 294 G HN -0.018 nan 8.290 nan 0.000 0.549 295 F N 1.104 121.058 119.950 0.006 0.000 2.418 295 F HA 0.489 5.016 4.527 -0.000 0.000 0.341 295 F C 0.828 176.713 175.800 0.142 0.000 1.120 295 F CA 0.009 58.039 58.000 0.049 0.000 1.232 295 F CB 1.172 40.242 39.000 0.118 0.000 1.175 295 F HN -0.202 nan 8.300 nan 0.000 0.569 296 K N 0.885 121.505 120.400 0.367 0.000 2.435 296 K HA 0.422 4.742 4.320 -0.000 0.000 0.251 296 K C 0.353 177.198 176.600 0.408 0.000 0.954 296 K CA -0.876 55.585 56.287 0.290 0.000 0.820 296 K CB 2.428 35.025 32.500 0.162 0.000 1.292 296 K HN 0.279 nan 8.250 nan 0.000 0.436 297 V N 1.693 121.758 119.914 0.252 0.000 2.278 297 V HA -0.298 3.822 4.120 -0.000 0.000 0.251 297 V C 1.999 178.266 176.094 0.289 0.000 1.062 297 V CA 2.057 64.468 62.300 0.185 0.000 1.038 297 V CB -0.572 31.273 31.823 0.037 0.000 0.646 297 V HN 0.855 nan 8.190 nan 0.000 0.447 298 E N -0.158 120.168 120.200 0.212 0.000 2.463 298 E HA -0.220 4.130 4.350 -0.000 0.000 0.201 298 E C 1.321 178.053 176.600 0.220 0.000 1.045 298 E CA 1.075 57.581 56.400 0.177 0.000 0.872 298 E CB -0.512 29.255 29.700 0.111 0.000 0.797 298 E HN 0.601 nan 8.360 nan 0.000 0.538 299 D N 0.457 121.050 120.400 0.321 0.000 2.234 299 D HA -0.030 4.610 4.640 -0.000 0.000 0.205 299 D C -0.116 176.356 176.300 0.286 0.000 0.962 299 D CA 0.420 54.582 54.000 0.269 0.000 0.855 299 D CB -0.142 40.785 40.800 0.211 0.000 0.951 299 D HN 0.151 nan 8.370 nan 0.000 0.500 300 F N 1.228 121.313 119.950 0.225 0.000 2.439 300 F HA 0.149 4.676 4.527 -0.000 0.000 0.356 300 F C 0.427 176.186 175.800 -0.068 0.000 1.161 300 F CA -0.433 57.591 58.000 0.040 0.000 1.151 300 F CB 0.619 39.617 39.000 -0.004 0.000 1.222 300 F HN -0.387 nan 8.300 nan 0.000 0.558 301 V N 5.337 125.230 119.914 -0.034 0.000 2.288 301 V HA 0.222 4.342 4.120 -0.000 0.000 0.266 301 V C -0.082 175.939 176.094 -0.121 0.000 1.048 301 V CA -0.687 61.582 62.300 -0.051 0.000 0.842 301 V CB 0.891 32.684 31.823 -0.051 0.000 1.064 301 V HN 0.380 nan 8.190 nan 0.000 0.472 302 V N 6.346 126.207 119.914 -0.088 0.000 2.364 302 V HA 0.355 4.475 4.120 -0.000 0.000 0.272 302 V C 0.374 176.435 176.094 -0.055 0.000 1.036 302 V CA -0.454 61.775 62.300 -0.118 0.000 0.880 302 V CB 1.127 32.859 31.823 -0.151 0.000 0.991 302 V HN 0.985 nan 8.190 nan 0.000 0.460 303 E N 3.552 123.719 120.200 -0.055 0.000 2.227 303 E HA 0.676 5.026 4.350 -0.000 0.000 0.268 303 E C 0.610 177.221 176.600 0.018 0.000 0.907 303 E CA -0.392 56.001 56.400 -0.013 0.000 0.786 303 E CB 1.961 31.645 29.700 -0.027 0.000 1.191 303 E HN 0.797 nan 8.360 nan 0.000 0.411 304 G N 1.727 110.551 108.800 0.039 0.000 2.136 304 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.242 304 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.242 304 G C -0.430 174.539 174.900 0.115 0.000 0.989 304 G CA 0.297 45.428 45.100 0.050 0.000 0.682 304 G HN 0.685 nan 8.290 nan 0.000 0.522 305 Y N 1.344 121.626 120.300 -0.031 0.000 2.480 305 Y HA 0.485 5.035 4.550 0.000 0.000 0.341 305 Y C 0.610 176.484 175.900 -0.043 0.000 1.031 305 Y CA -0.222 57.863 58.100 -0.025 0.000 1.295 305 Y CB 0.385 38.824 38.460 -0.035 0.000 1.162 305 Y HN 0.086 nan 8.280 nan 0.000 0.523 306 K N 9.043 129.288 120.400 -0.259 0.000 2.753 306 K HA 0.275 4.595 4.320 -0.000 0.000 0.185 306 K C -2.818 173.494 176.600 -0.480 0.000 1.071 306 K CA -1.697 54.367 56.287 -0.371 0.000 0.999 306 K CB 0.960 33.323 32.500 -0.228 0.000 1.244 306 K HN 0.440 nan 8.250 nan 0.000 0.594 307 P HA 0.194 nan 4.420 nan 0.000 0.280 307 P C -0.483 176.625 177.300 -0.320 0.000 1.272 307 P CA -0.548 62.288 63.100 -0.441 0.000 0.819 307 P CB 0.892 32.270 31.700 -0.537 0.000 1.122 308 W N -0.138 121.077 121.300 -0.142 0.000 1.870 308 W HA 0.467 5.127 4.660 -0.000 0.000 0.428 308 W C 1.445 177.913 176.519 -0.084 0.000 1.853 308 W CA 0.254 57.541 57.345 -0.097 0.000 2.054 308 W CB -0.372 29.048 29.460 -0.067 0.000 1.431 308 W HN 0.368 nan 8.180 nan 0.000 0.739 309 G N 0.562 109.508 108.800 0.244 0.000 2.664 309 G HA2 0.228 4.188 3.960 -0.000 0.000 0.242 309 G HA3 0.228 4.188 3.960 -0.000 0.000 0.242 309 G C -0.452 174.501 174.900 0.087 0.000 1.225 309 G CA -0.754 44.413 45.100 0.112 0.000 0.849 309 G HN 0.438 nan 8.290 nan 0.000 0.581 310 K N -0.868 119.560 120.400 0.045 0.000 2.219 310 K HA 0.425 4.745 4.320 -0.000 0.000 0.258 310 K C -0.613 176.004 176.600 0.028 0.000 1.008 310 K CA -0.231 56.077 56.287 0.035 0.000 0.928 310 K CB 1.062 33.568 32.500 0.009 0.000 0.983 310 K HN 0.268 nan 8.250 nan 0.000 0.484 311 I N 2.280 122.863 120.570 0.021 0.000 2.439 311 I HA 0.110 4.280 4.170 -0.000 0.000 0.283 311 I C -0.889 175.217 176.117 -0.018 0.000 1.023 311 I CA -1.031 60.272 61.300 0.004 0.000 1.100 311 I CB 1.775 39.781 38.000 0.010 0.000 1.238 311 I HN 0.634 nan 8.210 nan 0.000 0.445 312 D N 8.543 128.929 120.400 -0.024 0.000 2.383 312 D HA 0.369 5.009 4.640 -0.000 0.000 0.252 312 D C -0.259 176.006 176.300 -0.059 0.000 1.166 312 D CA 0.515 54.493 54.000 -0.037 0.000 0.879 312 D CB 1.339 42.124 40.800 -0.025 0.000 1.164 312 D HN 0.361 nan 8.370 nan 0.000 0.462 313 M N 1.720 121.264 119.600 -0.094 0.000 2.271 313 M HA 0.158 4.638 4.480 -0.000 0.000 0.285 313 M C -0.267 175.997 176.300 -0.061 0.000 1.059 313 M CA -0.756 54.447 55.300 -0.162 0.000 0.940 313 M CB 3.184 35.481 32.600 -0.505 0.000 1.636 313 M HN 0.052 nan 8.290 nan 0.000 0.460 314 K N 3.535 123.975 120.400 0.067 0.000 2.249 314 K HA 0.461 4.781 4.320 -0.000 0.000 0.280 314 K C -0.817 175.831 176.600 0.080 0.000 1.033 314 K CA -0.282 56.035 56.287 0.049 0.000 0.946 314 K CB 1.213 33.731 32.500 0.030 0.000 1.005 314 K HN 0.797 nan 8.250 nan 0.000 0.469 315 M N 3.037 122.606 119.600 -0.052 0.000 2.233 315 M HA 0.129 4.609 4.480 -0.000 0.000 0.355 315 M C -0.916 175.254 176.300 -0.217 0.000 1.191 315 M CA -0.055 55.156 55.300 -0.147 0.000 1.101 315 M CB 1.229 33.719 32.600 -0.183 0.000 1.592 315 M HN 0.523 nan 8.290 nan 0.000 0.461 316 S N 4.127 119.602 115.700 -0.376 0.000 2.430 316 S HA 0.524 4.994 4.470 -0.000 0.000 0.289 316 S C 0.198 174.679 174.600 -0.199 0.000 1.143 316 S CA -0.841 57.176 58.200 -0.305 0.000 1.067 316 S CB 0.908 63.833 63.200 -0.458 0.000 0.964 316 S HN 0.803 nan 8.310 nan 0.000 0.485 317 A N 0.000 122.744 122.820 -0.126 0.000 2.254 317 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 317 A CA 0.000 51.953 52.037 -0.141 0.000 0.836 317 A CB 0.000 18.939 19.000 -0.102 0.000 0.831 317 A HN 0.000 nan 8.150 nan 0.000 0.486