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 2esd_1_D DATA FIRST_RESID 2 DATA SEQUENCE TKQYKNYVNG EWKLSENEIK IYEPASGAEL GSVPAMSTEE VDYVYASAKK DATA SEQUENCE AQPAWRALSY IERAAYLHKV ADILMRDKEK IGAILSKEVA KGYKSAVSEV DATA SEQUENCE VRTAEIINYA AEEGLRMEGE VLEGGSFEAA SKKKIAVVRR EPVGLVLAIS DATA SEQUENCE PFNYPVNLAG SKIAPALIAG NVIAFKPPTQ GSISGLLLAE AFAEAGLPAG DATA SEQUENCE VFNTITGRGS EIGDYIVEHQ AVNFINFTGS TGIGERIGKM AGMRPIMLAL DATA SEQUENCE GGKDSAIVLE DADLELTAKN IIAGAFGYSG QRCTAVKRVL VMESVADELV DATA SEQUENCE EKIREKVLAL TIGNPEDDAD ITPLIDTKSA DYVEGLINDA NDKGATALTE DATA SEQUENCE IKREGNLICP ILFDKVTTDM RLAWEEPFGP VLPIIRVTSV EEAIEISNKS DATA SEQUENCE EYGLQASIFT NDFPRAFGIA EQLEVGTVHI NNKTQRGTDN FPFLGAKKSG DATA SEQUENCE AGIQGVKYSI EAMTTVKSVV FDIK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.646 174.700 -0.091 0.000 1.109 2 T CA 0.000 62.062 62.100 -0.062 0.000 1.349 2 T CB 0.000 68.834 68.868 -0.057 0.000 0.612 3 K N 3.770 124.095 120.400 -0.125 0.000 2.349 3 K HA 0.222 4.542 4.320 -0.000 0.000 0.289 3 K C -0.053 176.368 176.600 -0.299 0.000 1.064 3 K CA -0.063 56.070 56.287 -0.257 0.000 0.947 3 K CB 0.715 32.998 32.500 -0.363 0.000 1.007 3 K HN 0.762 nan 8.250 nan 0.000 0.478 4 Q N 4.518 124.169 119.800 -0.248 0.000 2.377 4 Q HA 0.149 4.489 4.340 -0.000 0.000 0.249 4 Q C -0.718 175.179 176.000 -0.172 0.000 1.005 4 Q CA -0.420 55.303 55.803 -0.134 0.000 0.912 4 Q CB 0.429 29.131 28.738 -0.060 0.000 1.223 4 Q HN 0.355 nan 8.270 nan 0.000 0.459 5 Y N 1.351 121.657 120.300 0.010 0.000 2.314 5 Y HA 0.174 4.724 4.550 -0.000 0.000 0.334 5 Y C 0.604 176.565 175.900 0.102 0.000 1.266 5 Y CA 0.096 58.219 58.100 0.038 0.000 1.391 5 Y CB 0.766 39.258 38.460 0.054 0.000 1.306 5 Y HN 0.308 nan 8.280 nan 0.000 0.558 6 K N 1.248 121.872 120.400 0.373 0.000 2.295 6 K HA 0.357 4.677 4.320 -0.000 0.000 0.239 6 K C -0.999 175.923 176.600 0.537 0.000 0.991 6 K CA -1.203 55.327 56.287 0.405 0.000 0.845 6 K CB 1.174 33.944 32.500 0.450 0.000 1.197 6 K HN 0.537 nan 8.250 nan 0.000 0.441 7 N N 1.265 120.150 118.700 0.308 0.000 2.498 7 N HA 0.086 4.826 4.740 -0.000 0.000 0.287 7 N C -1.200 174.317 175.510 0.012 0.000 1.097 7 N CA -0.240 52.906 53.050 0.161 0.000 0.973 7 N CB 0.694 39.194 38.487 0.023 0.000 1.153 7 N HN 0.445 nan 8.380 nan 0.000 0.472 8 Y N 2.391 122.471 120.300 -0.367 0.000 2.539 8 Y HA 0.243 4.793 4.550 -0.000 0.000 0.352 8 Y C -0.631 175.040 175.900 -0.381 0.000 1.004 8 Y CA -0.239 57.431 58.100 -0.718 0.000 1.278 8 Y CB 0.228 38.196 38.460 -0.820 0.000 1.136 8 Y HN 0.114 nan 8.280 nan 0.000 0.528 9 V N 6.193 125.727 119.914 -0.634 0.000 2.577 9 V HA 0.188 4.308 4.120 -0.000 0.000 0.303 9 V C 0.095 175.911 176.094 -0.462 0.000 1.042 9 V CA -1.351 60.690 62.300 -0.432 0.000 0.872 9 V CB 1.541 33.271 31.823 -0.154 0.000 0.998 9 V HN 0.824 nan 8.190 nan 0.000 0.423 10 N N 3.558 121.997 118.700 -0.436 0.000 2.710 10 N HA -0.208 4.532 4.740 -0.000 0.000 0.249 10 N C 0.921 176.221 175.510 -0.349 0.000 1.059 10 N CA 1.908 54.752 53.050 -0.342 0.000 0.720 10 N CB -0.942 37.388 38.487 -0.262 0.000 0.983 10 N HN 1.834 nan 8.380 nan 0.000 0.544 11 G N -1.380 107.037 108.800 -0.638 0.000 2.137 11 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.237 11 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.237 11 G C -0.302 174.360 174.900 -0.396 0.000 1.002 11 G CA 0.499 45.314 45.100 -0.474 0.000 0.702 11 G HN 0.670 nan 8.290 nan 0.000 0.515 12 E N -2.133 117.689 120.200 -0.630 0.000 2.430 12 E HA 0.526 4.876 4.350 -0.000 0.000 0.279 12 E C -1.242 175.154 176.600 -0.340 0.000 1.003 12 E CA -1.069 55.175 56.400 -0.260 0.000 0.801 12 E CB 1.229 30.879 29.700 -0.083 0.000 1.313 12 E HN 0.173 nan 8.360 nan 0.000 0.459 13 W N 1.786 123.127 121.300 0.069 0.000 2.314 13 W HA 0.405 5.065 4.660 -0.000 0.000 0.310 13 W C -0.061 176.488 176.519 0.050 0.000 1.075 13 W CA -0.404 57.009 57.345 0.113 0.000 1.253 13 W CB 1.040 30.595 29.460 0.160 0.000 1.238 13 W HN 0.040 nan 8.180 nan 0.000 0.440 14 K N 3.359 123.882 120.400 0.204 0.000 2.328 14 K HA 0.711 5.031 4.320 -0.000 0.000 0.246 14 K C -0.664 176.006 176.600 0.115 0.000 0.955 14 K CA -1.000 55.354 56.287 0.112 0.000 0.817 14 K CB 2.308 34.821 32.500 0.022 0.000 1.208 14 K HN 0.316 nan 8.250 nan 0.000 0.432 15 L N 0.352 121.617 121.223 0.069 0.000 2.298 15 L HA 0.509 4.849 4.340 -0.000 0.000 0.268 15 L C -0.230 176.652 176.870 0.020 0.000 1.010 15 L CA -0.768 54.105 54.840 0.055 0.000 0.812 15 L CB 2.154 44.239 42.059 0.043 0.000 1.331 15 L HN 0.611 nan 8.230 nan 0.000 0.450 16 S N -0.941 114.768 115.700 0.014 0.000 2.600 16 S HA 0.251 4.721 4.470 -0.000 0.000 0.300 16 S C 0.355 174.952 174.600 -0.006 0.000 1.087 16 S CA -0.765 57.432 58.200 -0.005 0.000 0.965 16 S CB 2.002 65.198 63.200 -0.006 0.000 1.089 16 S HN 0.491 nan 8.310 nan 0.000 0.496 17 E N 1.506 121.697 120.200 -0.015 0.000 2.130 17 E HA -0.093 4.257 4.350 -0.000 0.000 0.196 17 E C 0.119 176.715 176.600 -0.006 0.000 0.998 17 E CA 1.308 57.700 56.400 -0.013 0.000 0.806 17 E CB -0.089 29.599 29.700 -0.019 0.000 0.738 17 E HN 0.434 nan 8.360 nan 0.000 0.459 18 N N 0.547 119.244 118.700 -0.005 0.000 2.402 18 N HA 0.238 4.978 4.740 -0.000 0.000 0.294 18 N C -0.092 175.425 175.510 0.011 0.000 1.203 18 N CA -0.280 52.772 53.050 0.003 0.000 0.838 18 N CB 2.104 40.590 38.487 -0.001 0.000 1.306 18 N HN 0.033 nan 8.380 nan 0.000 0.510 19 E N -0.269 119.942 120.200 0.019 0.000 2.460 19 E HA 0.617 4.967 4.350 -0.000 0.000 0.277 19 E C -1.240 175.382 176.600 0.038 0.000 1.010 19 E CA -0.747 55.671 56.400 0.030 0.000 0.838 19 E CB 1.578 31.298 29.700 0.033 0.000 1.448 19 E HN 0.354 nan 8.360 nan 0.000 0.462 20 I N 0.558 121.156 120.570 0.047 0.000 2.533 20 I HA 0.349 4.519 4.170 -0.000 0.000 0.290 20 I C -0.638 175.515 176.117 0.061 0.000 1.056 20 I CA -1.016 60.320 61.300 0.060 0.000 1.057 20 I CB 2.109 40.143 38.000 0.056 0.000 1.240 20 I HN 0.298 nan 8.210 nan 0.000 0.423 21 K N 5.888 126.337 120.400 0.083 0.000 2.258 21 K HA 0.518 4.838 4.320 -0.000 0.000 0.284 21 K C -0.753 175.850 176.600 0.005 0.000 1.051 21 K CA -0.621 55.670 56.287 0.006 0.000 0.923 21 K CB 1.319 33.844 32.500 0.041 0.000 1.046 21 K HN 0.340 nan 8.250 nan 0.000 0.474 22 I N 3.699 124.185 120.570 -0.140 0.000 2.437 22 I HA 0.298 4.468 4.170 -0.000 0.000 0.298 22 I C -0.161 175.801 176.117 -0.258 0.000 0.984 22 I CA -0.662 60.608 61.300 -0.050 0.000 1.214 22 I CB 0.445 38.438 38.000 -0.011 0.000 1.365 22 I HN 0.497 nan 8.210 nan 0.000 0.469 23 Y N 2.282 122.603 120.300 0.035 0.000 2.662 23 Y HA 0.403 4.953 4.550 -0.000 0.000 0.335 23 Y C 0.327 176.247 175.900 0.032 0.000 1.066 23 Y CA -1.027 57.092 58.100 0.033 0.000 1.116 23 Y CB 1.029 39.503 38.460 0.024 0.000 1.308 23 Y HN 0.427 nan 8.280 nan 0.000 0.502 24 E N 2.413 122.732 120.200 0.198 0.000 2.167 24 E HA 0.181 4.531 4.350 -0.000 0.000 0.284 24 E C -1.962 174.706 176.600 0.113 0.000 1.016 24 E CA -1.695 54.780 56.400 0.126 0.000 0.817 24 E CB 1.158 30.917 29.700 0.098 0.000 1.080 24 E HN 0.365 nan 8.360 nan 0.000 0.397 25 P HA -0.185 nan 4.420 nan 0.000 0.218 25 P C 0.812 178.143 177.300 0.051 0.000 1.149 25 P CA 1.079 64.212 63.100 0.056 0.000 0.817 25 P CB 0.338 32.063 31.700 0.042 0.000 0.785 26 A N -0.515 122.342 122.820 0.061 0.000 1.898 26 A HA -0.081 4.239 4.320 -0.000 0.000 0.214 26 A C 2.274 179.887 177.584 0.048 0.000 1.183 26 A CA 2.008 54.077 52.037 0.053 0.000 0.622 26 A CB -1.125 17.911 19.000 0.060 0.000 0.824 26 A HN 0.321 nan 8.150 nan 0.000 0.444 27 S N -3.036 112.699 115.700 0.057 0.000 2.510 27 S HA 0.439 4.909 4.470 -0.000 0.000 0.230 27 S C 1.516 176.154 174.600 0.063 0.000 1.066 27 S CA 1.285 59.517 58.200 0.054 0.000 0.941 27 S CB 0.102 63.335 63.200 0.055 0.000 0.829 27 S HN 1.805 nan 8.310 nan 0.000 0.530 28 G N 1.142 109.998 108.800 0.093 0.000 2.211 28 G HA2 0.069 4.029 3.960 -0.000 0.000 0.201 28 G HA3 0.069 4.029 3.960 -0.000 0.000 0.201 28 G C 0.297 175.323 174.900 0.211 0.000 0.997 28 G CA -0.055 45.118 45.100 0.122 0.000 0.652 28 G HN 1.179 nan 8.290 nan 0.000 0.500 29 A N 0.192 123.103 122.820 0.151 0.000 2.492 29 A HA 0.529 4.849 4.320 -0.000 0.000 0.236 29 A C 0.481 178.139 177.584 0.123 0.000 1.078 29 A CA 0.983 53.097 52.037 0.129 0.000 0.773 29 A CB 0.265 19.308 19.000 0.071 0.000 1.023 29 A HN 0.701 nan 8.150 nan 0.000 0.504 30 E N 0.896 121.105 120.200 0.015 0.000 2.229 30 E HA 0.398 4.748 4.350 -0.000 0.000 0.283 30 E C 0.174 176.690 176.600 -0.141 0.000 1.030 30 E CA -0.360 55.894 56.400 -0.245 0.000 0.836 30 E CB 0.495 30.044 29.700 -0.251 0.000 1.068 30 E HN 0.619 nan 8.360 nan 0.000 0.401 31 L N 3.462 124.592 121.223 -0.155 0.000 2.408 31 L HA 0.387 4.727 4.340 -0.000 0.000 0.215 31 L C 1.075 177.972 176.870 0.044 0.000 1.081 31 L CA 0.537 55.364 54.840 -0.021 0.000 0.840 31 L CB 0.142 42.206 42.059 0.009 0.000 1.002 31 L HN 0.792 nan 8.230 nan 0.000 0.468 32 G N -0.371 108.413 108.800 -0.027 0.000 2.350 32 G HA2 0.129 4.089 3.960 -0.000 0.000 0.282 32 G HA3 0.129 4.089 3.960 -0.000 0.000 0.282 32 G C -1.366 173.558 174.900 0.041 0.000 1.314 32 G CA -0.092 45.041 45.100 0.056 0.000 0.915 32 G HN 0.086 nan 8.290 nan 0.000 0.499 33 S N -1.543 114.227 115.700 0.117 0.000 2.570 33 S HA 0.890 5.360 4.470 -0.000 0.000 0.286 33 S C -0.308 174.399 174.600 0.179 0.000 1.099 33 S CA 0.030 58.286 58.200 0.094 0.000 0.913 33 S CB 1.677 64.902 63.200 0.040 0.000 1.085 33 S HN 2.241 nan 8.310 nan 0.000 0.480 34 V N -1.899 118.086 119.914 0.119 0.000 2.864 34 V HA 0.802 4.922 4.120 -0.000 0.000 0.314 34 V C -3.153 172.989 176.094 0.079 0.000 1.073 34 V CA -2.963 59.410 62.300 0.120 0.000 0.956 34 V CB 0.936 32.800 31.823 0.068 0.000 1.023 34 V HN 0.730 nan 8.190 nan 0.000 0.435 35 P HA 0.401 nan 4.420 nan 0.000 0.270 35 P C -0.611 176.702 177.300 0.022 0.000 1.223 35 P CA 0.018 63.145 63.100 0.046 0.000 0.785 35 P CB 0.674 32.402 31.700 0.047 0.000 0.923 36 A N 2.803 125.629 122.820 0.010 0.000 2.938 36 A HA 0.387 4.707 4.320 -0.000 0.000 0.344 36 A C 0.240 177.814 177.584 -0.017 0.000 1.142 36 A CA -0.567 51.470 52.037 0.000 0.000 0.841 36 A CB -0.721 18.282 19.000 0.005 0.000 1.083 36 A HN 0.432 nan 8.150 nan 0.000 0.479 37 M N 1.533 121.117 119.600 -0.026 0.000 2.235 37 M HA 0.054 4.534 4.480 -0.000 0.000 0.316 37 M C 0.990 177.254 176.300 -0.062 0.000 1.035 37 M CA 0.638 55.912 55.300 -0.044 0.000 1.084 37 M CB 0.287 32.853 32.600 -0.057 0.000 1.529 37 M HN 0.741 nan 8.290 nan 0.000 0.440 38 S N -0.249 115.405 115.700 -0.077 0.000 2.608 38 S HA 0.316 4.786 4.470 -0.000 0.000 0.291 38 S C 1.120 175.625 174.600 -0.158 0.000 1.146 38 S CA -0.294 57.841 58.200 -0.109 0.000 1.043 38 S CB 1.494 64.641 63.200 -0.088 0.000 1.037 38 S HN 0.848 nan 8.310 nan 0.000 0.520 39 T N -0.260 114.120 114.554 -0.290 0.000 2.721 39 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 39 T C 1.202 175.800 174.700 -0.169 0.000 1.038 39 T CA 1.889 63.680 62.100 -0.515 0.000 1.145 39 T CB -0.817 67.464 68.868 -0.978 0.000 0.858 39 T HN 0.668 nan 8.240 nan 0.000 0.459 40 E N 1.339 121.477 120.200 -0.103 0.000 2.077 40 E HA -0.060 4.290 4.350 -0.000 0.000 0.193 40 E C 2.370 178.981 176.600 0.019 0.000 0.989 40 E CA 1.491 57.884 56.400 -0.011 0.000 0.800 40 E CB -0.282 29.400 29.700 -0.030 0.000 0.746 40 E HN 0.744 nan 8.360 nan 0.000 0.452 41 E N -0.263 119.922 120.200 -0.025 0.000 2.107 41 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 41 E C 2.051 178.640 176.600 -0.019 0.000 0.982 41 E CA 0.809 57.202 56.400 -0.011 0.000 0.809 41 E CB 0.081 29.753 29.700 -0.046 0.000 0.756 41 E HN 0.044 nan 8.360 nan 0.000 0.459 42 V N 2.149 122.027 119.914 -0.059 0.000 2.343 42 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 42 V C 1.680 177.655 176.094 -0.198 0.000 1.051 42 V CA 1.938 64.144 62.300 -0.157 0.000 1.036 42 V CB -0.393 31.448 31.823 0.030 0.000 0.654 42 V HN 0.262 nan 8.190 nan 0.000 0.451 43 D N -1.379 119.075 120.400 0.089 0.000 2.218 43 D HA -0.211 4.429 4.640 -0.000 0.000 0.204 43 D C 1.882 178.237 176.300 0.091 0.000 0.976 43 D CA 1.512 55.627 54.000 0.193 0.000 0.853 43 D CB -0.109 40.875 40.800 0.306 0.000 0.939 43 D HN 0.628 nan 8.370 nan 0.000 0.481 44 Y N 1.447 121.712 120.300 -0.059 0.000 2.184 44 Y HA -0.198 4.352 4.550 -0.000 0.000 0.290 44 Y C 2.357 178.185 175.900 -0.120 0.000 1.129 44 Y CA 0.878 58.935 58.100 -0.071 0.000 1.144 44 Y CB -0.052 38.360 38.460 -0.080 0.000 0.995 44 Y HN -0.252 nan 8.280 nan 0.000 0.513 45 V N -0.292 119.499 119.914 -0.205 0.000 2.287 45 V HA -0.363 3.756 4.120 -0.000 0.000 0.248 45 V C 2.012 177.950 176.094 -0.259 0.000 1.053 45 V CA 2.170 64.280 62.300 -0.315 0.000 1.027 45 V CB -1.011 30.584 31.823 -0.381 0.000 0.646 45 V HN 0.428 nan 8.190 nan 0.000 0.447 46 Y N 0.595 120.755 120.300 -0.233 0.000 2.200 46 Y HA -0.081 4.469 4.550 -0.000 0.000 0.290 46 Y C 2.552 178.316 175.900 -0.226 0.000 1.137 46 Y CA 0.709 58.649 58.100 -0.266 0.000 1.163 46 Y CB -1.414 36.781 38.460 -0.440 0.000 0.988 46 Y HN 0.206 nan 8.280 nan 0.000 0.518 47 A N -0.741 122.047 122.820 -0.053 0.000 1.972 47 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 47 A C 2.470 179.943 177.584 -0.185 0.000 1.169 47 A CA 1.877 53.861 52.037 -0.088 0.000 0.635 47 A CB -0.862 18.096 19.000 -0.069 0.000 0.810 47 A HN 0.395 nan 8.150 nan 0.000 0.446 48 S N -0.022 115.479 115.700 -0.331 0.000 2.355 48 S HA -0.002 4.468 4.470 -0.000 0.000 0.222 48 S C 2.358 176.832 174.600 -0.210 0.000 1.031 48 S CA 1.130 59.118 58.200 -0.354 0.000 0.993 48 S CB -0.508 62.384 63.200 -0.513 0.000 0.859 48 S HN 0.793 nan 8.310 nan 0.000 0.453 49 A N 2.386 125.104 122.820 -0.171 0.000 1.877 49 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 49 A C 2.044 179.579 177.584 -0.082 0.000 1.186 49 A CA 1.326 53.288 52.037 -0.124 0.000 0.620 49 A CB -0.432 18.515 19.000 -0.088 0.000 0.822 49 A HN 0.260 nan 8.150 nan 0.000 0.443 50 K N 0.003 120.364 120.400 -0.065 0.000 2.152 50 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 50 K C 1.918 178.499 176.600 -0.032 0.000 1.048 50 K CA 1.672 57.934 56.287 -0.041 0.000 0.933 50 K CB -0.331 32.149 32.500 -0.034 0.000 0.721 50 K HN 0.643 nan 8.250 nan 0.000 0.447 51 K N 0.535 120.904 120.400 -0.051 0.000 2.217 51 K HA -0.003 4.317 4.320 -0.000 0.000 0.202 51 K C 1.829 178.414 176.600 -0.024 0.000 1.051 51 K CA 0.931 57.195 56.287 -0.038 0.000 0.952 51 K CB 0.092 32.557 32.500 -0.057 0.000 0.736 51 K HN 0.076 nan 8.250 nan 0.000 0.453 52 A N 0.612 123.409 122.820 -0.038 0.000 2.081 52 A HA -0.060 4.260 4.320 -0.000 0.000 0.214 52 A C 1.975 179.590 177.584 0.051 0.000 1.158 52 A CA 0.273 52.302 52.037 -0.012 0.000 0.724 52 A CB -0.238 18.721 19.000 -0.069 0.000 0.826 52 A HN 0.304 nan 8.150 nan 0.000 0.463 53 Q N 0.591 120.416 119.800 0.040 0.000 2.062 53 Q HA -0.179 4.161 4.340 -0.000 0.000 0.209 53 Q C -0.722 175.356 176.000 0.130 0.000 0.996 53 Q CA 2.611 58.477 55.803 0.106 0.000 0.859 53 Q CB -1.376 27.396 28.738 0.057 0.000 0.920 53 Q HN 0.419 nan 8.270 nan 0.000 0.415 54 P HA -0.137 nan 4.420 nan 0.000 0.216 54 P C 0.878 178.212 177.300 0.055 0.000 1.153 54 P CA 2.333 65.462 63.100 0.049 0.000 0.858 54 P CB -0.374 31.343 31.700 0.029 0.000 0.789 55 A N -1.256 121.612 122.820 0.080 0.000 1.897 55 A HA -0.171 4.149 4.320 -0.000 0.000 0.215 55 A C 2.220 179.882 177.584 0.130 0.000 1.181 55 A CA 1.049 53.137 52.037 0.085 0.000 0.620 55 A CB -1.905 17.148 19.000 0.089 0.000 0.821 55 A HN 0.315 nan 8.150 nan 0.000 0.443 56 W N 0.802 122.078 121.300 -0.039 0.000 2.363 56 W HA -0.142 4.518 4.660 -0.000 0.000 0.296 56 W C 2.220 178.704 176.519 -0.059 0.000 1.212 56 W CA 1.576 58.892 57.345 -0.048 0.000 1.260 56 W CB -0.132 29.297 29.460 -0.051 0.000 1.131 56 W HN 0.380 nan 8.180 nan 0.000 0.530 57 R N 0.785 121.259 120.500 -0.044 0.000 2.153 57 R HA -0.051 4.289 4.340 -0.000 0.000 0.218 57 R C 2.168 178.340 176.300 -0.214 0.000 1.072 57 R CA 1.235 57.222 56.100 -0.187 0.000 0.990 57 R CB -0.540 29.726 30.300 -0.056 0.000 0.889 57 R HN 0.061 nan 8.270 nan 0.000 0.452 58 A N 1.198 123.944 122.820 -0.124 0.000 2.172 58 A HA 0.092 4.412 4.320 -0.000 0.000 0.216 58 A C 0.988 178.485 177.584 -0.145 0.000 1.154 58 A CA 0.311 52.285 52.037 -0.106 0.000 0.701 58 A CB -0.214 18.759 19.000 -0.045 0.000 0.789 58 A HN 0.210 nan 8.150 nan 0.000 0.465 59 L N 0.568 121.657 121.223 -0.224 0.000 2.466 59 L HA 0.225 4.565 4.340 -0.000 0.000 0.257 59 L C 1.078 177.770 176.870 -0.296 0.000 1.189 59 L CA -0.355 54.343 54.840 -0.237 0.000 0.813 59 L CB 0.895 42.762 42.059 -0.320 0.000 1.118 59 L HN 0.377 nan 8.230 nan 0.000 0.471 60 S N -0.552 115.024 115.700 -0.206 0.000 2.601 60 S HA 0.159 4.629 4.470 -0.000 0.000 0.271 60 S C 0.845 175.320 174.600 -0.209 0.000 1.305 60 S CA -0.506 57.590 58.200 -0.173 0.000 1.022 60 S CB 0.583 63.750 63.200 -0.055 0.000 0.940 60 S HN 0.440 nan 8.310 nan 0.000 0.525 61 Y N 1.203 121.436 120.300 -0.110 0.000 2.151 61 Y HA -0.149 4.401 4.550 -0.000 0.000 0.284 61 Y C 2.178 178.029 175.900 -0.081 0.000 1.166 61 Y CA 1.725 59.761 58.100 -0.106 0.000 1.163 61 Y CB -0.415 38.000 38.460 -0.075 0.000 0.974 61 Y HN 0.735 nan 8.280 nan 0.000 0.511 62 I N -0.035 120.591 120.570 0.094 0.000 2.493 62 I HA -0.274 3.896 4.170 -0.000 0.000 0.254 62 I C 1.795 177.920 176.117 0.015 0.000 1.160 62 I CA 1.462 62.793 61.300 0.053 0.000 1.445 62 I CB -0.117 37.904 38.000 0.035 0.000 1.086 62 I HN 0.333 nan 8.210 nan 0.000 0.433 63 E N 0.307 120.492 120.200 -0.026 0.000 2.107 63 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 63 E C 2.256 178.877 176.600 0.034 0.000 0.982 63 E CA 0.779 57.160 56.400 -0.032 0.000 0.809 63 E CB -0.020 29.659 29.700 -0.035 0.000 0.756 63 E HN 0.482 nan 8.360 nan 0.000 0.459 64 R N 0.495 120.959 120.500 -0.059 0.000 2.090 64 R HA -0.017 4.323 4.340 -0.000 0.000 0.228 64 R C 2.368 178.748 176.300 0.134 0.000 1.110 64 R CA 0.924 57.009 56.100 -0.025 0.000 0.973 64 R CB -0.219 29.862 30.300 -0.365 0.000 0.869 64 R HN 0.085 nan 8.270 nan 0.000 0.440 65 A N 1.485 124.338 122.820 0.056 0.000 1.902 65 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 65 A C 2.387 179.992 177.584 0.035 0.000 1.181 65 A CA 1.716 53.755 52.037 0.004 0.000 0.623 65 A CB -0.602 18.428 19.000 0.051 0.000 0.818 65 A HN 0.383 nan 8.150 nan 0.000 0.443 66 A N -1.154 121.726 122.820 0.101 0.000 1.865 66 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 66 A C 2.088 179.694 177.584 0.036 0.000 1.191 66 A CA 1.662 53.744 52.037 0.074 0.000 0.623 66 A CB -1.033 17.920 19.000 -0.078 0.000 0.826 66 A HN 0.609 nan 8.150 nan 0.000 0.444 67 Y N 0.150 120.502 120.300 0.087 0.000 2.151 67 Y HA -0.234 4.316 4.550 -0.000 0.000 0.284 67 Y C 2.298 178.194 175.900 -0.006 0.000 1.166 67 Y CA 1.643 59.795 58.100 0.087 0.000 1.163 67 Y CB -0.326 38.274 38.460 0.233 0.000 0.974 67 Y HN 0.206 nan 8.280 nan 0.000 0.511 68 L N -1.385 119.920 121.223 0.137 0.000 2.056 68 L HA -0.239 4.101 4.340 -0.000 0.000 0.207 68 L C 2.356 179.152 176.870 -0.123 0.000 1.078 68 L CA 1.056 55.866 54.840 -0.049 0.000 0.749 68 L CB -0.701 41.318 42.059 -0.066 0.000 0.901 68 L HN 0.379 nan 8.230 nan 0.000 0.433 69 H N 0.264 119.327 119.070 -0.012 0.000 2.353 69 H HA -0.173 4.383 4.556 -0.000 0.000 0.300 69 H C 2.234 177.524 175.328 -0.062 0.000 1.090 69 H CA 1.433 57.460 56.048 -0.036 0.000 1.327 69 H CB 0.029 29.773 29.762 -0.031 0.000 1.383 69 H HN 0.275 nan 8.280 nan 0.000 0.508 70 K N 0.729 121.166 120.400 0.061 0.000 2.032 70 K HA -0.112 4.208 4.320 -0.000 0.000 0.209 70 K C 2.227 178.782 176.600 -0.075 0.000 1.048 70 K CA 1.256 57.539 56.287 -0.006 0.000 0.927 70 K CB -0.050 32.446 32.500 -0.007 0.000 0.712 70 K HN -0.040 nan 8.250 nan 0.000 0.441 71 V N 1.284 121.099 119.914 -0.164 0.000 2.282 71 V HA -0.320 3.800 4.120 -0.000 0.000 0.249 71 V C 2.422 178.376 176.094 -0.235 0.000 1.057 71 V CA 2.172 64.268 62.300 -0.339 0.000 1.032 71 V CB -0.797 30.597 31.823 -0.715 0.000 0.645 71 V HN 0.533 nan 8.190 nan 0.000 0.447 72 A N -0.396 122.332 122.820 -0.154 0.000 1.902 72 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 72 A C 1.994 179.548 177.584 -0.050 0.000 1.181 72 A CA 1.977 53.965 52.037 -0.082 0.000 0.623 72 A CB -0.659 18.329 19.000 -0.019 0.000 0.818 72 A HN 0.554 nan 8.150 nan 0.000 0.443 73 D N 0.294 120.674 120.400 -0.033 0.000 2.116 73 D HA -0.168 4.472 4.640 -0.000 0.000 0.193 73 D C 1.872 178.151 176.300 -0.036 0.000 0.998 73 D CA 1.482 55.468 54.000 -0.025 0.000 0.836 73 D CB -0.424 40.365 40.800 -0.018 0.000 0.951 73 D HN 0.544 nan 8.370 nan 0.000 0.449 74 I N 0.502 121.040 120.570 -0.054 0.000 2.208 74 I HA -0.248 3.921 4.170 -0.000 0.000 0.245 74 I C 2.478 178.568 176.117 -0.045 0.000 1.097 74 I CA 0.726 61.995 61.300 -0.050 0.000 1.363 74 I CB -0.297 37.661 38.000 -0.069 0.000 1.051 74 I HN 0.001 nan 8.210 nan 0.000 0.413 75 L N -0.339 120.847 121.223 -0.062 0.000 2.046 75 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 75 L C 2.743 179.595 176.870 -0.031 0.000 1.077 75 L CA 1.108 55.920 54.840 -0.045 0.000 0.747 75 L CB -0.453 41.572 42.059 -0.057 0.000 0.896 75 L HN 0.289 nan 8.230 nan 0.000 0.432 76 M N -0.677 118.905 119.600 -0.030 0.000 2.117 76 M HA -0.199 4.281 4.480 -0.000 0.000 0.262 76 M C 2.358 178.649 176.300 -0.015 0.000 1.065 76 M CA 1.546 56.833 55.300 -0.022 0.000 1.114 76 M CB -1.160 31.430 32.600 -0.018 0.000 1.361 76 M HN 0.227 nan 8.290 nan 0.000 0.408 77 R N 0.522 121.013 120.500 -0.015 0.000 2.083 77 R HA -0.165 4.175 4.340 -0.000 0.000 0.237 77 R C 0.366 176.664 176.300 -0.002 0.000 1.137 77 R CA 1.809 57.904 56.100 -0.008 0.000 0.951 77 R CB -0.034 30.260 30.300 -0.009 0.000 0.851 77 R HN 0.267 nan 8.270 nan 0.000 0.434 78 D N 0.362 120.759 120.400 -0.004 0.000 2.358 78 D HA -0.021 4.619 4.640 -0.000 0.000 0.224 78 D C 0.974 177.274 176.300 0.001 0.000 1.123 78 D CA 0.225 54.228 54.000 0.005 0.000 0.833 78 D CB 0.381 41.186 40.800 0.008 0.000 0.946 78 D HN 0.469 nan 8.370 nan 0.000 0.505 79 K N 0.440 120.834 120.400 -0.010 0.000 2.286 79 K HA -0.183 4.137 4.320 -0.000 0.000 0.203 79 K C 1.391 177.971 176.600 -0.033 0.000 1.045 79 K CA 1.096 57.367 56.287 -0.028 0.000 0.935 79 K CB 0.157 32.635 32.500 -0.037 0.000 0.737 79 K HN -0.106 nan 8.250 nan 0.000 0.460 80 E N 1.314 121.520 120.200 0.010 0.000 2.051 80 E HA -0.057 4.293 4.350 -0.000 0.000 0.189 80 E C 1.862 178.514 176.600 0.086 0.000 0.979 80 E CA 1.032 57.472 56.400 0.065 0.000 0.803 80 E CB 0.046 29.807 29.700 0.101 0.000 0.761 80 E HN 0.378 nan 8.360 nan 0.000 0.451 81 K N 0.505 120.941 120.400 0.060 0.000 2.002 81 K HA -0.146 4.174 4.320 -0.000 0.000 0.209 81 K C 1.871 178.504 176.600 0.054 0.000 1.048 81 K CA 1.466 57.792 56.287 0.064 0.000 0.930 81 K CB -0.139 32.389 32.500 0.047 0.000 0.714 81 K HN 0.034 nan 8.250 nan 0.000 0.438 82 I N 1.357 121.943 120.570 0.027 0.000 2.127 82 I HA -0.182 3.988 4.170 -0.000 0.000 0.241 82 I C 2.626 178.736 176.117 -0.011 0.000 1.075 82 I CA 1.863 63.172 61.300 0.014 0.000 1.334 82 I CB -2.013 35.990 38.000 0.005 0.000 1.040 82 I HN 0.425 nan 8.210 nan 0.000 0.405 83 G N 0.621 109.382 108.800 -0.065 0.000 2.442 83 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.219 83 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.219 83 G C 1.877 176.726 174.900 -0.084 0.000 1.141 83 G CA 1.284 46.280 45.100 -0.173 0.000 0.763 83 G HN 0.527 nan 8.290 nan 0.000 0.554 84 A N 1.321 124.198 122.820 0.095 0.000 1.849 84 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 84 A C 2.357 180.027 177.584 0.142 0.000 1.202 84 A CA 1.852 54.046 52.037 0.262 0.000 0.629 84 A CB -0.425 18.709 19.000 0.224 0.000 0.834 84 A HN 0.261 nan 8.150 nan 0.000 0.447 85 I N -0.434 120.188 120.570 0.087 0.000 2.113 85 I HA -0.207 3.963 4.170 -0.000 0.000 0.238 85 I C 2.476 178.619 176.117 0.044 0.000 1.070 85 I CA 1.463 62.799 61.300 0.061 0.000 1.332 85 I CB -1.769 36.254 38.000 0.038 0.000 1.044 85 I HN 0.380 nan 8.210 nan 0.000 0.402 86 L N 1.020 122.256 121.223 0.022 0.000 2.034 86 L HA -0.282 4.058 4.340 -0.000 0.000 0.217 86 L C 2.821 179.698 176.870 0.013 0.000 1.077 86 L CA 2.394 57.239 54.840 0.008 0.000 0.769 86 L CB -1.085 40.960 42.059 -0.023 0.000 0.890 86 L HN 0.280 nan 8.230 nan 0.000 0.435 87 S N -1.166 114.541 115.700 0.011 0.000 2.370 87 S HA -0.227 4.243 4.470 -0.000 0.000 0.226 87 S C 2.011 176.656 174.600 0.075 0.000 1.033 87 S CA 1.715 59.935 58.200 0.034 0.000 1.011 87 S CB -0.217 63.043 63.200 0.101 0.000 0.852 87 S HN 0.622 nan 8.310 nan 0.000 0.457 88 K N 0.387 120.838 120.400 0.085 0.000 2.116 88 K HA 0.004 4.324 4.320 -0.000 0.000 0.203 88 K C 2.274 178.921 176.600 0.079 0.000 1.052 88 K CA 1.166 57.503 56.287 0.083 0.000 0.952 88 K CB -0.197 32.350 32.500 0.078 0.000 0.729 88 K HN 0.496 nan 8.250 nan 0.000 0.446 89 E N 1.052 121.294 120.200 0.070 0.000 2.150 89 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 89 E C 1.209 177.870 176.600 0.102 0.000 0.985 89 E CA 1.206 57.650 56.400 0.072 0.000 0.814 89 E CB 0.391 30.122 29.700 0.051 0.000 0.752 89 E HN 0.198 nan 8.360 nan 0.000 0.466 90 V N -3.825 116.165 119.914 0.126 0.000 3.159 90 V HA 0.587 4.707 4.120 -0.000 0.000 0.333 90 V C 0.378 176.612 176.094 0.233 0.000 1.424 90 V CA 0.072 62.493 62.300 0.202 0.000 1.125 90 V CB 0.067 32.066 31.823 0.293 0.000 1.075 90 V HN 0.150 nan 8.190 nan 0.000 0.482 91 A N 0.409 123.325 122.820 0.160 0.000 2.687 91 A HA -0.265 4.055 4.320 -0.000 0.000 0.299 91 A C 0.405 178.124 177.584 0.226 0.000 1.497 91 A CA 1.714 53.849 52.037 0.163 0.000 0.751 91 A CB -1.969 17.117 19.000 0.143 0.000 1.048 91 A HN 1.006 nan 8.150 nan 0.000 0.464 92 K N 0.375 120.847 120.400 0.120 0.000 2.182 92 K HA 0.527 4.847 4.320 -0.000 0.000 0.262 92 K C 0.805 177.383 176.600 -0.036 0.000 0.957 92 K CA 0.001 56.262 56.287 -0.044 0.000 0.842 92 K CB 1.091 33.373 32.500 -0.363 0.000 1.099 92 K HN 0.988 nan 8.250 nan 0.000 0.438 93 G N 3.048 111.828 108.800 -0.034 0.000 2.187 93 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.239 93 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.239 93 G C 0.359 175.264 174.900 0.009 0.000 1.200 93 G CA 0.135 45.243 45.100 0.014 0.000 0.888 93 G HN 0.885 nan 8.290 nan 0.000 0.482 94 Y N 2.112 122.395 120.300 -0.027 0.000 2.114 94 Y HA -0.261 4.289 4.550 -0.000 0.000 0.282 94 Y C 2.751 178.631 175.900 -0.033 0.000 1.165 94 Y CA 2.443 60.527 58.100 -0.026 0.000 1.148 94 Y CB 0.022 38.474 38.460 -0.012 0.000 0.972 94 Y HN 0.613 nan 8.280 nan 0.000 0.504 95 K N -0.245 120.164 120.400 0.015 0.000 2.026 95 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 95 K C 2.383 178.897 176.600 -0.143 0.000 1.048 95 K CA 1.859 58.109 56.287 -0.062 0.000 0.929 95 K CB -0.416 32.103 32.500 0.032 0.000 0.713 95 K HN 0.470 nan 8.250 nan 0.000 0.439 96 S N 0.991 116.619 115.700 -0.119 0.000 2.399 96 S HA -0.104 4.366 4.470 -0.000 0.000 0.231 96 S C 2.258 176.741 174.600 -0.194 0.000 1.022 96 S CA 0.956 59.072 58.200 -0.141 0.000 0.983 96 S CB -0.268 62.839 63.200 -0.154 0.000 0.803 96 S HN 0.303 nan 8.310 nan 0.000 0.480 97 A N 1.497 124.173 122.820 -0.241 0.000 1.933 97 A HA 0.085 4.405 4.320 -0.000 0.000 0.218 97 A C 2.394 179.826 177.584 -0.253 0.000 1.175 97 A CA 1.600 53.486 52.037 -0.252 0.000 0.628 97 A CB -1.019 17.833 19.000 -0.247 0.000 0.814 97 A HN 0.463 nan 8.150 nan 0.000 0.444 98 V N -0.724 118.983 119.914 -0.345 0.000 2.358 98 V HA -0.176 3.944 4.120 -0.000 0.000 0.246 98 V C 2.733 178.729 176.094 -0.162 0.000 1.047 98 V CA 2.128 64.254 62.300 -0.289 0.000 1.035 98 V CB -0.735 30.878 31.823 -0.350 0.000 0.658 98 V HN 0.618 nan 8.190 nan 0.000 0.452 99 S N -0.567 115.048 115.700 -0.143 0.000 2.383 99 S HA -0.289 4.181 4.470 -0.000 0.000 0.229 99 S C 2.099 176.659 174.600 -0.068 0.000 1.030 99 S CA 2.059 60.205 58.200 -0.090 0.000 1.002 99 S CB -0.292 62.861 63.200 -0.077 0.000 0.829 99 S HN 0.737 nan 8.310 nan 0.000 0.467 100 E N 0.005 120.165 120.200 -0.067 0.000 2.118 100 E HA -0.125 4.225 4.350 -0.000 0.000 0.195 100 E C 1.847 178.433 176.600 -0.023 0.000 0.992 100 E CA 1.520 57.911 56.400 -0.014 0.000 0.804 100 E CB -0.036 29.663 29.700 -0.002 0.000 0.741 100 E HN 0.462 nan 8.360 nan 0.000 0.458 101 V N 0.405 120.291 119.914 -0.047 0.000 2.427 101 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 101 V C 2.356 178.427 176.094 -0.038 0.000 1.051 101 V CA 1.177 63.455 62.300 -0.038 0.000 1.048 101 V CB -0.071 31.723 31.823 -0.048 0.000 0.666 101 V HN 0.193 nan 8.190 nan 0.000 0.456 102 V N 0.077 119.963 119.914 -0.047 0.000 2.453 102 V HA -0.200 3.920 4.120 -0.000 0.000 0.247 102 V C 2.541 178.610 176.094 -0.042 0.000 1.048 102 V CA 2.149 64.424 62.300 -0.042 0.000 1.049 102 V CB -0.740 31.056 31.823 -0.044 0.000 0.672 102 V HN 0.471 nan 8.190 nan 0.000 0.457 103 R N 0.024 120.495 120.500 -0.048 0.000 2.092 103 R HA -0.144 4.196 4.340 -0.000 0.000 0.231 103 R C 2.327 178.593 176.300 -0.057 0.000 1.119 103 R CA 1.982 58.044 56.100 -0.063 0.000 0.970 103 R CB -0.410 29.848 30.300 -0.071 0.000 0.864 103 R HN 0.523 nan 8.270 nan 0.000 0.440 104 T N 0.357 114.887 114.554 -0.040 0.000 2.777 104 T HA -0.085 4.264 4.350 -0.000 0.000 0.266 104 T C 1.804 176.489 174.700 -0.025 0.000 1.040 104 T CA 1.268 63.350 62.100 -0.031 0.000 1.141 104 T CB -0.307 68.552 68.868 -0.015 0.000 0.868 104 T HN 0.440 nan 8.240 nan 0.000 0.444 105 A N 1.764 124.568 122.820 -0.027 0.000 1.883 105 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 105 A C 2.203 179.787 177.584 0.000 0.000 1.186 105 A CA 1.753 53.777 52.037 -0.022 0.000 0.624 105 A CB -0.606 18.381 19.000 -0.022 0.000 0.822 105 A HN 0.584 nan 8.150 nan 0.000 0.444 106 E N -0.358 119.839 120.200 -0.005 0.000 2.085 106 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 106 E C 1.896 178.518 176.600 0.037 0.000 0.994 106 E CA 1.321 57.729 56.400 0.013 0.000 0.801 106 E CB -0.318 29.364 29.700 -0.030 0.000 0.743 106 E HN 0.706 nan 8.360 nan 0.000 0.453 107 I N 0.945 121.514 120.570 -0.002 0.000 2.315 107 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 107 I C 2.321 178.479 176.117 0.067 0.000 1.117 107 I CA 0.921 62.230 61.300 0.016 0.000 1.404 107 I CB -0.198 37.784 38.000 -0.030 0.000 1.071 107 I HN 0.123 nan 8.210 nan 0.000 0.419 108 I N 0.773 121.362 120.570 0.032 0.000 2.163 108 I HA -0.302 3.868 4.170 -0.000 0.000 0.240 108 I C 2.087 178.200 176.117 -0.008 0.000 1.081 108 I CA 1.858 63.164 61.300 0.010 0.000 1.353 108 I CB -0.673 37.306 38.000 -0.034 0.000 1.054 108 I HN 0.273 nan 8.210 nan 0.000 0.407 109 N N 0.027 118.745 118.700 0.029 0.000 2.061 109 N HA -0.282 4.458 4.740 -0.000 0.000 0.193 109 N C 1.973 177.539 175.510 0.093 0.000 1.030 109 N CA 1.567 54.661 53.050 0.073 0.000 0.856 109 N CB -0.316 38.291 38.487 0.199 0.000 1.023 109 N HN 0.260 nan 8.380 nan 0.000 0.424 110 Y N 1.323 121.630 120.300 0.012 0.000 2.128 110 Y HA -0.216 4.334 4.550 -0.000 0.000 0.284 110 Y C 2.334 178.232 175.900 -0.003 0.000 1.154 110 Y CA 1.607 59.714 58.100 0.013 0.000 1.149 110 Y CB -0.435 38.025 38.460 0.000 0.000 0.976 110 Y HN 0.079 nan 8.280 nan 0.000 0.505 111 A N 0.133 123.043 122.820 0.150 0.000 1.902 111 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 111 A C 2.421 179.990 177.584 -0.025 0.000 1.181 111 A CA 1.923 54.003 52.037 0.071 0.000 0.623 111 A CB -1.527 17.522 19.000 0.080 0.000 0.818 111 A HN 0.576 nan 8.150 nan 0.000 0.443 112 A N -0.417 122.353 122.820 -0.084 0.000 1.892 112 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 112 A C 1.947 179.475 177.584 -0.094 0.000 1.188 112 A CA 1.876 53.820 52.037 -0.156 0.000 0.631 112 A CB -0.423 18.269 19.000 -0.515 0.000 0.822 112 A HN 0.475 nan 8.150 nan 0.000 0.447 113 E N -0.830 119.314 120.200 -0.093 0.000 2.216 113 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 113 E C 1.920 178.416 176.600 -0.174 0.000 0.988 113 E CA 1.242 57.588 56.400 -0.089 0.000 0.834 113 E CB -0.181 29.467 29.700 -0.087 0.000 0.772 113 E HN 0.772 nan 8.360 nan 0.000 0.479 114 E N 0.560 120.618 120.200 -0.237 0.000 2.072 114 E HA -0.061 4.289 4.350 -0.000 0.000 0.190 114 E C 2.038 178.560 176.600 -0.129 0.000 0.982 114 E CA 1.359 57.628 56.400 -0.217 0.000 0.803 114 E CB -0.548 29.037 29.700 -0.192 0.000 0.755 114 E HN 0.201 nan 8.360 nan 0.000 0.453 115 G N 0.546 109.299 108.800 -0.078 0.000 2.443 115 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.219 115 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.219 115 G C 1.350 176.201 174.900 -0.081 0.000 1.131 115 G CA 0.968 46.045 45.100 -0.038 0.000 0.775 115 G HN 0.389 nan 8.290 nan 0.000 0.547 116 L N -2.096 119.080 121.223 -0.079 0.000 2.554 116 L HA 0.414 4.754 4.340 -0.000 0.000 0.226 116 L C 1.888 178.592 176.870 -0.276 0.000 1.137 116 L CA 0.650 55.416 54.840 -0.123 0.000 0.863 116 L CB -0.063 42.000 42.059 0.007 0.000 0.985 116 L HN -0.039 nan 8.230 nan 0.000 0.451 117 R N -0.612 119.751 120.500 -0.230 0.000 2.468 117 R HA 0.334 4.674 4.340 -0.000 0.000 0.280 117 R C -0.093 176.070 176.300 -0.227 0.000 0.963 117 R CA -0.429 55.545 56.100 -0.211 0.000 1.083 117 R CB 0.157 30.370 30.300 -0.145 0.000 1.200 117 R HN 0.252 nan 8.270 nan 0.000 0.541 118 M N 1.540 120.964 119.600 -0.294 0.000 2.252 118 M HA 0.069 4.549 4.480 -0.000 0.000 0.348 118 M C 0.088 176.252 176.300 -0.227 0.000 1.334 118 M CA 0.943 56.107 55.300 -0.227 0.000 1.071 118 M CB 0.158 32.636 32.600 -0.204 0.000 1.763 118 M HN 0.043 nan 8.290 nan 0.000 0.452 119 E N 0.410 120.529 120.200 -0.135 0.000 2.299 119 E HA 0.718 5.068 4.350 -0.000 0.000 0.265 119 E C 0.181 176.746 176.600 -0.057 0.000 0.911 119 E CA -0.767 55.572 56.400 -0.100 0.000 0.789 119 E CB 1.917 31.569 29.700 -0.080 0.000 1.246 119 E HN 0.799 nan 8.360 nan 0.000 0.427 120 G N 0.476 109.254 108.800 -0.036 0.000 2.568 120 G HA2 0.495 4.455 3.960 -0.000 0.000 0.293 120 G HA3 0.495 4.455 3.960 -0.000 0.000 0.293 120 G C -0.757 174.138 174.900 -0.009 0.000 1.347 120 G CA -0.390 44.703 45.100 -0.012 0.000 1.039 120 G HN 0.501 nan 8.290 nan 0.000 0.523 121 E N -1.859 118.341 120.200 -0.000 0.000 2.416 121 E HA 0.543 4.893 4.350 -0.000 0.000 0.273 121 E C -1.627 174.974 176.600 0.002 0.000 0.935 121 E CA -0.914 55.486 56.400 -0.001 0.000 0.784 121 E CB 2.780 32.479 29.700 -0.002 0.000 1.301 121 E HN 0.194 nan 8.360 nan 0.000 0.454 122 V N 2.267 122.180 119.914 -0.002 0.000 2.380 122 V HA 0.295 4.415 4.120 -0.000 0.000 0.286 122 V C -0.539 175.543 176.094 -0.019 0.000 1.015 122 V CA -0.648 61.647 62.300 -0.009 0.000 0.834 122 V CB 0.656 32.477 31.823 -0.004 0.000 1.009 122 V HN 0.496 nan 8.190 nan 0.000 0.428 123 L N 3.898 125.104 121.223 -0.028 0.000 2.325 123 L HA 0.595 4.935 4.340 -0.000 0.000 0.279 123 L C 0.220 177.065 176.870 -0.042 0.000 1.054 123 L CA -0.570 54.254 54.840 -0.026 0.000 0.804 123 L CB 1.361 43.405 42.059 -0.025 0.000 1.200 123 L HN 0.503 nan 8.230 nan 0.000 0.436 124 E N 1.795 121.981 120.200 -0.024 0.000 2.174 124 E HA 0.151 4.501 4.350 -0.000 0.000 0.282 124 E C 0.752 177.348 176.600 -0.006 0.000 0.992 124 E CA -0.172 56.212 56.400 -0.027 0.000 0.803 124 E CB 1.920 31.612 29.700 -0.012 0.000 1.090 124 E HN 0.801 nan 8.360 nan 0.000 0.396 125 G N 2.839 111.626 108.800 -0.023 0.000 2.422 125 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 125 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 125 G C 1.294 176.227 174.900 0.054 0.000 1.140 125 G CA 0.644 45.749 45.100 0.009 0.000 0.775 125 G HN 0.588 nan 8.290 nan 0.000 0.545 126 G N 0.339 109.154 108.800 0.025 0.000 2.625 126 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.214 126 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.214 126 G C 1.826 176.749 174.900 0.037 0.000 1.132 126 G CA 1.085 46.202 45.100 0.027 0.000 0.782 126 G HN 0.405 nan 8.290 nan 0.000 0.538 127 S N -0.681 115.055 115.700 0.059 0.000 2.461 127 S HA 0.103 4.573 4.470 -0.000 0.000 0.228 127 S C 1.523 176.184 174.600 0.102 0.000 1.005 127 S CA 0.261 58.500 58.200 0.064 0.000 0.942 127 S CB -0.091 63.152 63.200 0.072 0.000 0.776 127 S HN 0.464 nan 8.310 nan 0.000 0.514 128 F N 1.801 121.740 119.950 -0.017 0.000 2.553 128 F HA 0.276 4.803 4.527 -0.000 0.000 0.282 128 F C 0.363 176.155 175.800 -0.013 0.000 1.089 128 F CA 0.007 57.999 58.000 -0.014 0.000 1.411 128 F CB 0.690 39.682 39.000 -0.014 0.000 1.125 128 F HN 0.088 nan 8.300 nan 0.000 0.610 129 E N -0.521 119.774 120.200 0.158 0.000 2.304 129 E HA 0.508 4.858 4.350 -0.000 0.000 0.277 129 E C 0.087 176.713 176.600 0.043 0.000 0.898 129 E CA -0.226 56.217 56.400 0.071 0.000 0.764 129 E CB 1.609 31.400 29.700 0.152 0.000 1.216 129 E HN 0.047 nan 8.360 nan 0.000 0.419 130 A N 3.721 126.546 122.820 0.008 0.000 1.903 130 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 130 A C 2.260 179.851 177.584 0.012 0.000 1.191 130 A CA 2.504 54.543 52.037 0.004 0.000 0.638 130 A CB -1.085 17.911 19.000 -0.006 0.000 0.823 130 A HN 0.945 nan 8.150 nan 0.000 0.451 131 A N -1.163 121.668 122.820 0.018 0.000 2.076 131 A HA -0.016 4.304 4.320 -0.000 0.000 0.220 131 A C 1.951 179.545 177.584 0.017 0.000 1.160 131 A CA 1.821 53.868 52.037 0.017 0.000 0.653 131 A CB -0.474 18.539 19.000 0.022 0.000 0.801 131 A HN 0.432 nan 8.150 nan 0.000 0.455 132 S N -0.632 115.083 115.700 0.025 0.000 2.561 132 S HA 0.093 4.563 4.470 -0.000 0.000 0.245 132 S C 1.372 175.972 174.600 0.001 0.000 1.001 132 S CA 0.181 58.390 58.200 0.014 0.000 1.002 132 S CB 0.094 63.310 63.200 0.027 0.000 0.805 132 S HN 0.817 nan 8.310 nan 0.000 0.458 133 K N 1.114 121.515 120.400 0.000 0.000 2.209 133 K HA 0.019 4.339 4.320 -0.000 0.000 0.204 133 K C 1.093 177.678 176.600 -0.025 0.000 1.048 133 K CA 0.939 57.221 56.287 -0.008 0.000 0.940 133 K CB -0.058 32.440 32.500 -0.004 0.000 0.729 133 K HN -0.025 nan 8.250 nan 0.000 0.451 134 K N 1.404 121.788 120.400 -0.027 0.000 2.426 134 K HA 0.098 4.418 4.320 -0.000 0.000 0.193 134 K C 0.230 176.775 176.600 -0.092 0.000 1.028 134 K CA 0.301 56.564 56.287 -0.040 0.000 1.047 134 K CB 0.310 32.802 32.500 -0.013 0.000 0.821 134 K HN 0.195 nan 8.250 nan 0.000 0.513 135 K N 1.806 122.149 120.400 -0.095 0.000 2.234 135 K HA 0.282 4.602 4.320 -0.000 0.000 0.282 135 K C -0.187 176.292 176.600 -0.202 0.000 1.039 135 K CA -0.328 55.866 56.287 -0.154 0.000 0.928 135 K CB 0.512 32.959 32.500 -0.088 0.000 1.039 135 K HN 0.030 nan 8.250 nan 0.000 0.470 136 I N -0.329 120.029 120.570 -0.352 0.000 2.934 136 I HA 0.694 4.864 4.170 -0.000 0.000 0.306 136 I C -1.274 174.670 176.117 -0.287 0.000 1.110 136 I CA -1.162 59.953 61.300 -0.308 0.000 1.019 136 I CB 2.437 40.226 38.000 -0.353 0.000 1.227 136 I HN 0.528 nan 8.210 nan 0.000 0.434 137 A N 3.993 126.721 122.820 -0.153 0.000 2.311 137 A HA 0.703 5.023 4.320 -0.000 0.000 0.306 137 A C -0.808 176.759 177.584 -0.028 0.000 1.189 137 A CA -0.593 51.396 52.037 -0.080 0.000 0.791 137 A CB 1.295 20.263 19.000 -0.054 0.000 1.172 137 A HN 0.540 nan 8.150 nan 0.000 0.481 138 V N 3.915 123.846 119.914 0.029 0.000 2.334 138 V HA 0.268 4.388 4.120 -0.000 0.000 0.267 138 V C -0.151 175.971 176.094 0.048 0.000 1.040 138 V CA -0.289 62.048 62.300 0.061 0.000 0.866 138 V CB 0.949 32.853 31.823 0.135 0.000 1.019 138 V HN 0.585 nan 8.190 nan 0.000 0.468 139 V N 6.866 126.797 119.914 0.028 0.000 2.347 139 V HA 0.528 4.648 4.120 -0.000 0.000 0.280 139 V C 0.213 176.323 176.094 0.026 0.000 1.021 139 V CA -0.643 61.671 62.300 0.024 0.000 0.847 139 V CB 1.168 32.998 31.823 0.012 0.000 0.990 139 V HN 0.816 nan 8.190 nan 0.000 0.444 140 R N 3.653 124.173 120.500 0.034 0.000 2.740 140 R HA 0.642 4.982 4.340 -0.000 0.000 0.282 140 R C -0.414 175.913 176.300 0.045 0.000 0.969 140 R CA -0.945 55.179 56.100 0.039 0.000 0.918 140 R CB 2.426 32.757 30.300 0.051 0.000 1.175 140 R HN 0.599 nan 8.270 nan 0.000 0.464 141 R N 1.522 122.054 120.500 0.052 0.000 2.490 141 R HA 0.216 4.556 4.340 -0.000 0.000 0.278 141 R C -0.254 176.096 176.300 0.082 0.000 1.069 141 R CA -0.110 56.027 56.100 0.061 0.000 1.080 141 R CB 0.839 31.172 30.300 0.055 0.000 1.030 141 R HN 0.581 nan 8.270 nan 0.000 0.491 142 E N 1.992 122.231 120.200 0.065 0.000 2.408 142 E HA 0.330 4.680 4.350 -0.000 0.000 0.275 142 E C -2.580 174.050 176.600 0.049 0.000 0.935 142 E CA -2.105 54.327 56.400 0.054 0.000 0.775 142 E CB 2.705 32.429 29.700 0.039 0.000 1.277 142 E HN 0.346 nan 8.360 nan 0.000 0.455 143 P HA -0.014 nan 4.420 nan 0.000 0.274 143 P C 0.862 178.189 177.300 0.044 0.000 1.237 143 P CA -0.138 62.986 63.100 0.040 0.000 0.793 143 P CB 0.942 32.669 31.700 0.045 0.000 0.977 144 V N -1.706 118.235 119.914 0.047 0.000 3.306 144 V HA 0.312 4.432 4.120 -0.000 0.000 0.264 144 V C 1.251 177.380 176.094 0.058 0.000 1.149 144 V CA 1.406 63.749 62.300 0.071 0.000 1.143 144 V CB -1.137 30.767 31.823 0.134 0.000 0.767 144 V HN 0.875 nan 8.190 nan 0.000 0.476 145 G N 0.849 109.677 108.800 0.046 0.000 2.222 145 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.218 145 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.218 145 G C -0.633 174.283 174.900 0.025 0.000 1.450 145 G CA -0.097 45.025 45.100 0.035 0.000 1.361 145 G HN 0.848 nan 8.290 nan 0.000 0.474 146 L N 1.778 123.004 121.223 0.003 0.000 2.296 146 L HA 0.838 5.178 4.340 -0.000 0.000 0.286 146 L C -0.247 176.629 176.870 0.009 0.000 1.023 146 L CA -0.935 53.893 54.840 -0.021 0.000 0.812 146 L CB 1.865 43.876 42.059 -0.081 0.000 1.223 146 L HN 0.588 nan 8.230 nan 0.000 0.421 147 V N 5.902 125.829 119.914 0.021 0.000 2.435 147 V HA 0.418 4.538 4.120 -0.000 0.000 0.290 147 V C -0.418 175.733 176.094 0.095 0.000 1.030 147 V CA -0.646 61.700 62.300 0.077 0.000 0.881 147 V CB 1.585 33.401 31.823 -0.011 0.000 0.983 147 V HN 0.709 nan 8.190 nan 0.000 0.445 148 L N 5.383 126.702 121.223 0.160 0.000 2.264 148 L HA 0.801 5.141 4.340 -0.000 0.000 0.287 148 L C 0.320 177.324 176.870 0.223 0.000 1.039 148 L CA -0.108 54.837 54.840 0.175 0.000 0.829 148 L CB 0.542 42.700 42.059 0.164 0.000 1.211 148 L HN 0.737 nan 8.230 nan 0.000 0.427 149 A N 6.544 129.492 122.820 0.213 0.000 2.309 149 A HA 0.775 5.095 4.320 -0.000 0.000 0.298 149 A C -0.508 177.280 177.584 0.340 0.000 1.165 149 A CA -0.394 51.788 52.037 0.242 0.000 0.821 149 A CB 0.270 19.361 19.000 0.152 0.000 1.102 149 A HN 0.723 nan 8.150 nan 0.000 0.500 150 I N 2.537 123.293 120.570 0.310 0.000 2.500 150 I HA 0.265 4.435 4.170 -0.000 0.000 0.286 150 I C 0.178 176.398 176.117 0.172 0.000 1.063 150 I CA -0.256 61.224 61.300 0.299 0.000 1.062 150 I CB 2.241 40.472 38.000 0.385 0.000 1.223 150 I HN 0.715 nan 8.210 nan 0.000 0.435 151 S N 6.928 122.781 115.700 0.255 0.000 2.651 151 S HA 0.706 5.176 4.470 -0.000 0.000 0.291 151 S C -2.624 172.022 174.600 0.077 0.000 1.141 151 S CA -1.428 56.864 58.200 0.152 0.000 1.027 151 S CB 1.817 65.185 63.200 0.280 0.000 1.043 151 S HN 0.333 nan 8.310 nan 0.000 0.530 152 P HA 0.259 nan 4.420 nan 0.000 0.279 152 P C 0.569 177.941 177.300 0.120 0.000 1.276 152 P CA -0.726 62.392 63.100 0.029 0.000 0.801 152 P CB 0.429 32.098 31.700 -0.052 0.000 1.127 153 F N 0.957 120.991 119.950 0.140 0.000 2.293 153 F HA -0.047 4.480 4.527 -0.000 0.000 0.297 153 F C 1.623 177.521 175.800 0.164 0.000 1.089 153 F CA 1.218 59.304 58.000 0.144 0.000 1.377 153 F CB -1.809 37.273 39.000 0.137 0.000 1.051 153 F HN 0.146 nan 8.300 nan 0.000 0.511 154 N N -0.461 117.795 118.700 -0.740 0.000 2.550 154 N HA -0.180 4.560 4.740 -0.000 0.000 0.186 154 N C -0.628 174.619 175.510 -0.438 0.000 1.110 154 N CA 0.880 53.675 53.050 -0.426 0.000 0.912 154 N CB -0.661 37.541 38.487 -0.476 0.000 0.968 154 N HN 0.583 nan 8.380 nan 0.000 0.448 155 Y N -0.704 119.564 120.300 -0.053 0.000 2.903 155 Y HA 0.272 4.822 4.550 -0.000 0.000 0.254 155 Y C -1.968 173.937 175.900 0.008 0.000 0.938 155 Y CA -1.310 56.764 58.100 -0.043 0.000 1.148 155 Y CB 1.308 39.721 38.460 -0.078 0.000 1.178 155 Y HN -0.047 nan 8.280 nan 0.000 0.595 156 P HA -0.147 nan 4.420 nan 0.000 0.221 156 P C 1.019 178.452 177.300 0.222 0.000 1.145 156 P CA 1.388 64.612 63.100 0.207 0.000 0.795 156 P CB 0.765 32.580 31.700 0.192 0.000 0.775 157 V N -0.100 119.903 119.914 0.148 0.000 2.627 157 V HA -0.023 4.097 4.120 -0.000 0.000 0.239 157 V C 2.659 178.776 176.094 0.037 0.000 1.077 157 V CA 1.196 63.555 62.300 0.099 0.000 1.103 157 V CB -1.480 30.392 31.823 0.082 0.000 0.802 157 V HN 0.118 nan 8.190 nan 0.000 0.482 158 N N 0.371 119.108 118.700 0.060 0.000 2.043 158 N HA -0.194 4.546 4.740 -0.000 0.000 0.193 158 N C 1.457 176.937 175.510 -0.051 0.000 1.037 158 N CA 1.271 54.322 53.050 0.001 0.000 0.851 158 N CB -0.024 38.471 38.487 0.013 0.000 1.027 158 N HN 0.239 nan 8.380 nan 0.000 0.422 159 L N 0.531 121.740 121.223 -0.023 0.000 2.675 159 L HA 0.128 4.468 4.340 -0.000 0.000 0.239 159 L C 1.546 178.389 176.870 -0.045 0.000 1.151 159 L CA 0.390 55.199 54.840 -0.051 0.000 0.905 159 L CB -0.510 41.531 42.059 -0.029 0.000 1.057 159 L HN 0.223 nan 8.230 nan 0.000 0.435 160 A N -1.309 121.452 122.820 -0.097 0.000 1.944 160 A HA 0.309 4.629 4.320 -0.000 0.000 0.207 160 A C 2.257 179.684 177.584 -0.262 0.000 1.265 160 A CA 0.718 52.566 52.037 -0.314 0.000 0.712 160 A CB -0.749 17.894 19.000 -0.594 0.000 0.915 160 A HN 0.337 nan 8.150 nan 0.000 0.470 161 G N 0.551 109.269 108.800 -0.137 0.000 2.402 161 G HA2 -0.155 3.804 3.960 -0.000 0.000 0.216 161 G HA3 -0.155 3.804 3.960 -0.000 0.000 0.216 161 G C 1.871 176.757 174.900 -0.023 0.000 1.162 161 G CA 1.714 46.787 45.100 -0.044 0.000 0.777 161 G HN 0.857 nan 8.290 nan 0.000 0.539 162 S N 0.236 115.913 115.700 -0.038 0.000 2.465 162 S HA -0.045 4.425 4.470 -0.000 0.000 0.241 162 S C 1.956 176.562 174.600 0.010 0.000 1.000 162 S CA 1.610 59.799 58.200 -0.018 0.000 0.964 162 S CB -0.117 63.051 63.200 -0.053 0.000 0.763 162 S HN 0.507 nan 8.310 nan 0.000 0.512 163 K N 0.300 120.696 120.400 -0.007 0.000 2.262 163 K HA 0.385 4.705 4.320 -0.000 0.000 0.200 163 K C 2.006 178.604 176.600 -0.004 0.000 1.058 163 K CA 0.557 56.851 56.287 0.011 0.000 0.974 163 K CB -0.133 32.384 32.500 0.028 0.000 0.910 163 K HN 0.297 nan 8.250 nan 0.000 0.484 164 I N 1.696 122.249 120.570 -0.028 0.000 2.163 164 I HA -0.257 3.913 4.170 -0.000 0.000 0.240 164 I C 2.586 178.748 176.117 0.076 0.000 1.081 164 I CA 1.268 62.567 61.300 -0.001 0.000 1.353 164 I CB -0.442 37.520 38.000 -0.064 0.000 1.054 164 I HN 0.128 nan 8.210 nan 0.000 0.407 165 A N 1.349 124.228 122.820 0.098 0.000 1.865 165 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 165 A C 0.088 177.730 177.584 0.096 0.000 1.191 165 A CA 1.933 54.042 52.037 0.119 0.000 0.623 165 A CB -2.018 17.033 19.000 0.084 0.000 0.826 165 A HN 0.264 nan 8.150 nan 0.000 0.444 166 P HA -0.145 nan 4.420 nan 0.000 0.215 166 P C 1.775 179.099 177.300 0.040 0.000 1.153 166 P CA 2.030 65.161 63.100 0.052 0.000 0.853 166 P CB -0.119 31.605 31.700 0.040 0.000 0.788 167 A N -0.626 122.205 122.820 0.019 0.000 1.858 167 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 167 A C 2.233 179.882 177.584 0.109 0.000 1.190 167 A CA 1.498 53.537 52.037 0.003 0.000 0.617 167 A CB -1.641 17.339 19.000 -0.034 0.000 0.827 167 A HN 0.087 nan 8.150 nan 0.000 0.443 168 L N -1.063 120.267 121.223 0.179 0.000 2.017 168 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 168 L C 2.542 179.643 176.870 0.384 0.000 1.073 168 L CA 1.300 56.360 54.840 0.366 0.000 0.745 168 L CB -0.588 41.697 42.059 0.378 0.000 0.894 168 L HN 0.455 nan 8.230 nan 0.000 0.432 169 I N 0.674 121.382 120.570 0.230 0.000 2.264 169 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 169 I C 2.454 178.650 176.117 0.133 0.000 1.111 169 I CA 1.618 63.013 61.300 0.157 0.000 1.382 169 I CB -0.336 37.732 38.000 0.113 0.000 1.060 169 I HN 0.134 nan 8.210 nan 0.000 0.418 170 A N -0.425 122.477 122.820 0.137 0.000 2.119 170 A HA 0.320 4.640 4.320 -0.000 0.000 0.217 170 A C 1.943 179.549 177.584 0.036 0.000 1.153 170 A CA 0.954 53.071 52.037 0.133 0.000 0.692 170 A CB -0.927 18.131 19.000 0.096 0.000 0.799 170 A HN 0.965 nan 8.150 nan 0.000 0.458 171 G N -1.464 107.369 108.800 0.054 0.000 2.159 171 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.170 171 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.170 171 G C -0.164 174.886 174.900 0.251 0.000 1.007 171 G CA -0.052 45.051 45.100 0.005 0.000 0.672 171 G HN 0.438 nan 8.290 nan 0.000 0.507 172 N N 0.045 118.897 118.700 0.253 0.000 2.463 172 N HA 0.599 5.339 4.740 -0.000 0.000 0.270 172 N C 0.504 176.118 175.510 0.172 0.000 1.205 172 N CA 0.406 53.560 53.050 0.173 0.000 0.974 172 N CB 2.111 40.634 38.487 0.060 0.000 1.197 172 N HN 0.655 nan 8.380 nan 0.000 0.504 173 V N -1.296 118.639 119.914 0.035 0.000 2.732 173 V HA 0.588 4.708 4.120 -0.000 0.000 0.310 173 V C 0.007 176.052 176.094 -0.082 0.000 1.053 173 V CA -0.821 61.414 62.300 -0.109 0.000 0.957 173 V CB 1.691 33.440 31.823 -0.125 0.000 1.018 173 V HN 0.376 nan 8.190 nan 0.000 0.452 174 I N 2.011 122.503 120.570 -0.130 0.000 2.648 174 I HA 0.804 4.974 4.170 -0.000 0.000 0.304 174 I C 0.209 176.214 176.117 -0.187 0.000 1.009 174 I CA -0.649 60.582 61.300 -0.115 0.000 1.114 174 I CB 1.883 39.831 38.000 -0.086 0.000 1.293 174 I HN 1.008 nan 8.210 nan 0.000 0.449 175 A N 5.630 128.394 122.820 -0.093 0.000 2.522 175 A HA 0.487 4.807 4.320 -0.000 0.000 0.285 175 A C -1.224 176.364 177.584 0.008 0.000 1.198 175 A CA -0.403 51.589 52.037 -0.074 0.000 0.742 175 A CB 0.448 19.538 19.000 0.150 0.000 1.176 175 A HN 0.412 nan 8.150 nan 0.000 0.444 176 F N 3.297 123.059 119.950 -0.312 0.000 2.391 176 F HA 0.664 5.191 4.527 -0.000 0.000 0.359 176 F C 0.033 175.774 175.800 -0.099 0.000 1.122 176 F CA -1.358 56.532 58.000 -0.183 0.000 1.120 176 F CB 1.388 40.247 39.000 -0.234 0.000 1.142 176 F HN 0.396 nan 8.300 nan 0.000 0.483 177 K N 9.552 129.873 120.400 -0.131 0.000 2.404 177 K HA 0.496 4.816 4.320 -0.000 0.000 0.257 177 K C -3.029 173.364 176.600 -0.345 0.000 1.026 177 K CA -2.345 53.774 56.287 -0.281 0.000 0.951 177 K CB 0.882 33.366 32.500 -0.026 0.000 1.203 177 K HN 0.299 nan 8.250 nan 0.000 0.446 178 P HA 0.264 nan 4.420 nan 0.000 0.277 178 P C -2.655 174.610 177.300 -0.058 0.000 1.271 178 P CA -1.737 61.164 63.100 -0.332 0.000 0.795 178 P CB 0.211 31.638 31.700 -0.456 0.000 1.101 179 P HA 0.049 nan 4.420 nan 0.000 0.275 179 P C 0.903 178.246 177.300 0.071 0.000 1.227 179 P CA 0.187 63.350 63.100 0.105 0.000 0.781 179 P CB 0.289 32.100 31.700 0.185 0.000 0.906 180 T N 1.094 115.687 114.554 0.065 0.000 2.635 180 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 180 T C 1.086 175.822 174.700 0.060 0.000 1.040 180 T CA 1.680 63.808 62.100 0.048 0.000 1.156 180 T CB -0.555 68.344 68.868 0.051 0.000 0.863 180 T HN 0.435 nan 8.240 nan 0.000 0.430 181 Q N 1.059 120.908 119.800 0.081 0.000 2.815 181 Q HA 0.393 4.732 4.340 -0.000 0.000 0.235 181 Q C 0.567 176.641 176.000 0.123 0.000 1.354 181 Q CA 0.297 56.150 55.803 0.083 0.000 0.953 181 Q CB -0.596 28.169 28.738 0.045 0.000 1.613 181 Q HN 0.501 nan 8.270 nan 0.000 0.572 182 G N 0.217 109.070 108.800 0.089 0.000 3.288 182 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.219 182 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.219 182 G C 0.942 175.870 174.900 0.048 0.000 0.944 182 G CA 0.106 45.264 45.100 0.096 0.000 0.854 182 G HN 0.361 nan 8.290 nan 0.000 0.632 183 S N 0.253 115.959 115.700 0.010 0.000 2.419 183 S HA 0.024 4.494 4.470 -0.000 0.000 0.233 183 S C 2.299 176.847 174.600 -0.087 0.000 1.016 183 S CA 1.251 59.426 58.200 -0.042 0.000 0.974 183 S CB -0.148 63.030 63.200 -0.037 0.000 0.786 183 S HN 0.511 nan 8.310 nan 0.000 0.492 184 I N 0.944 121.430 120.570 -0.140 0.000 2.133 184 I HA -0.153 4.017 4.170 -0.000 0.000 0.238 184 I C 2.444 178.434 176.117 -0.211 0.000 1.074 184 I CA 0.931 62.017 61.300 -0.356 0.000 1.342 184 I CB -0.553 37.205 38.000 -0.403 0.000 1.053 184 I HN 0.185 nan 8.210 nan 0.000 0.404 185 S N 0.939 116.593 115.700 -0.076 0.000 2.380 185 S HA -0.211 4.259 4.470 -0.000 0.000 0.229 185 S C 2.098 176.760 174.600 0.102 0.000 1.043 185 S CA 1.585 59.793 58.200 0.014 0.000 1.038 185 S CB -0.968 62.264 63.200 0.053 0.000 0.872 185 S HN 0.681 nan 8.310 nan 0.000 0.456 186 G N 1.352 110.237 108.800 0.141 0.000 2.418 186 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.217 186 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.217 186 G C 1.308 176.399 174.900 0.317 0.000 1.158 186 G CA 0.603 45.894 45.100 0.318 0.000 0.771 186 G HN 0.462 nan 8.290 nan 0.000 0.545 187 L N -0.032 121.282 121.223 0.152 0.000 2.217 187 L HA 0.084 4.424 4.340 -0.000 0.000 0.211 187 L C 2.794 179.841 176.870 0.295 0.000 1.107 187 L CA 0.224 55.215 54.840 0.251 0.000 0.783 187 L CB -0.269 41.887 42.059 0.163 0.000 0.919 187 L HN 0.189 nan 8.230 nan 0.000 0.442 188 L N -0.756 120.557 121.223 0.149 0.000 2.093 188 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 188 L C 2.536 179.523 176.870 0.195 0.000 1.085 188 L CA 0.703 55.626 54.840 0.138 0.000 0.755 188 L CB -0.431 41.665 42.059 0.061 0.000 0.904 188 L HN 0.271 nan 8.230 nan 0.000 0.435 189 L N 0.543 121.908 121.223 0.237 0.000 2.027 189 L HA -0.091 4.249 4.340 -0.000 0.000 0.206 189 L C 2.645 179.717 176.870 0.337 0.000 1.074 189 L CA 1.953 56.947 54.840 0.256 0.000 0.745 189 L CB -0.767 41.466 42.059 0.289 0.000 0.898 189 L HN 0.122 nan 8.230 nan 0.000 0.433 190 A N -0.967 122.122 122.820 0.448 0.000 2.084 190 A HA -0.279 4.041 4.320 -0.000 0.000 0.221 190 A C 2.233 180.019 177.584 0.338 0.000 1.161 190 A CA 1.870 54.206 52.037 0.498 0.000 0.653 190 A CB -0.685 18.667 19.000 0.586 0.000 0.802 190 A HN 0.642 nan 8.150 nan 0.000 0.457 191 E N -0.374 120.077 120.200 0.419 0.000 2.047 191 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 191 E C 2.267 178.953 176.600 0.144 0.000 0.987 191 E CA 1.028 57.656 56.400 0.380 0.000 0.799 191 E CB -0.266 29.575 29.700 0.235 0.000 0.752 191 E HN 0.590 nan 8.360 nan 0.000 0.449 192 A N 0.073 122.930 122.820 0.063 0.000 1.940 192 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 192 A C 1.895 179.340 177.584 -0.231 0.000 1.176 192 A CA 1.292 53.273 52.037 -0.092 0.000 0.631 192 A CB -0.822 18.080 19.000 -0.163 0.000 0.814 192 A HN 0.302 nan 8.150 nan 0.000 0.446 193 F N -0.070 119.682 119.950 -0.330 0.000 2.186 193 F HA -0.018 4.509 4.527 -0.000 0.000 0.299 193 F C 2.719 178.301 175.800 -0.363 0.000 1.090 193 F CA 0.908 58.626 58.000 -0.470 0.000 1.307 193 F CB -0.362 37.998 39.000 -1.066 0.000 1.019 193 F HN 0.265 nan 8.300 nan 0.000 0.489 194 A N -0.256 122.388 122.820 -0.293 0.000 1.873 194 A HA -0.216 4.104 4.320 -0.000 0.000 0.215 194 A C 2.161 179.734 177.584 -0.019 0.000 1.186 194 A CA 1.720 53.530 52.037 -0.378 0.000 0.616 194 A CB -0.897 17.824 19.000 -0.465 0.000 0.823 194 A HN 0.403 nan 8.150 nan 0.000 0.442 195 E N 0.004 120.216 120.200 0.021 0.000 2.085 195 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 195 E C 2.036 178.663 176.600 0.045 0.000 0.994 195 E CA 1.109 57.540 56.400 0.052 0.000 0.801 195 E CB -0.287 29.433 29.700 0.034 0.000 0.743 195 E HN 0.513 nan 8.360 nan 0.000 0.453 196 A N 0.331 123.153 122.820 0.002 0.000 2.076 196 A HA -0.053 4.267 4.320 -0.000 0.000 0.220 196 A C 1.884 179.581 177.584 0.189 0.000 1.160 196 A CA 1.518 53.587 52.037 0.053 0.000 0.653 196 A CB -0.957 18.028 19.000 -0.025 0.000 0.801 196 A HN 0.604 nan 8.150 nan 0.000 0.455 197 G N -2.113 106.776 108.800 0.150 0.000 2.160 197 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.244 197 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.244 197 G C -0.131 174.872 174.900 0.171 0.000 1.022 197 G CA 0.149 45.370 45.100 0.203 0.000 0.741 197 G HN 0.390 nan 8.290 nan 0.000 0.508 198 L N 0.491 121.705 121.223 -0.015 0.000 2.483 198 L HA 0.370 4.710 4.340 -0.000 0.000 0.275 198 L C -1.256 175.492 176.870 -0.204 0.000 1.220 198 L CA -1.078 53.515 54.840 -0.411 0.000 0.833 198 L CB -0.204 41.641 42.059 -0.356 0.000 1.102 198 L HN -0.012 nan 8.230 nan 0.000 0.490 199 P HA 0.090 nan 4.420 nan 0.000 0.266 199 P C -0.900 176.348 177.300 -0.085 0.000 1.195 199 P CA -0.249 62.806 63.100 -0.076 0.000 0.768 199 P CB 0.462 32.163 31.700 0.001 0.000 0.838 200 A N 3.045 125.842 122.820 -0.039 0.000 2.546 200 A HA 0.394 4.714 4.320 -0.000 0.000 0.243 200 A C 1.591 179.093 177.584 -0.137 0.000 1.063 200 A CA 0.929 52.915 52.037 -0.084 0.000 0.757 200 A CB -1.328 17.623 19.000 -0.083 0.000 0.991 200 A HN 0.876 nan 8.150 nan 0.000 0.503 201 G N 1.116 109.803 108.800 -0.188 0.000 2.258 201 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.233 201 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.233 201 G C 1.009 175.775 174.900 -0.224 0.000 1.006 201 G CA 0.554 45.527 45.100 -0.212 0.000 0.620 201 G HN 1.209 nan 8.290 nan 0.000 0.511 202 V N -0.155 119.595 119.914 -0.273 0.000 2.295 202 V HA 0.227 4.347 4.120 -0.000 0.000 0.246 202 V C 1.172 177.073 176.094 -0.322 0.000 1.049 202 V CA 2.232 64.242 62.300 -0.483 0.000 1.024 202 V CB -0.280 30.995 31.823 -0.914 0.000 0.648 202 V HN 0.593 nan 8.190 nan 0.000 0.447 203 F N 1.296 121.062 119.950 -0.306 0.000 2.507 203 F HA 0.558 5.085 4.527 -0.000 0.000 0.328 203 F C -0.349 175.396 175.800 -0.092 0.000 1.136 203 F CA -0.835 57.021 58.000 -0.240 0.000 0.930 203 F CB 0.895 39.716 39.000 -0.297 0.000 1.166 203 F HN 0.015 nan 8.300 nan 0.000 0.436 204 N N 2.531 120.734 118.700 -0.829 0.000 2.509 204 N HA 0.495 5.235 4.740 -0.000 0.000 0.280 204 N C -1.206 173.886 175.510 -0.697 0.000 1.306 204 N CA -0.585 52.110 53.050 -0.591 0.000 0.782 204 N CB 2.271 40.532 38.487 -0.376 0.000 1.493 204 N HN 0.607 nan 8.380 nan 0.000 0.498 205 T N -2.234 112.079 114.554 -0.401 0.000 2.916 205 T HA 0.802 5.152 4.350 -0.000 0.000 0.292 205 T C -0.428 174.126 174.700 -0.243 0.000 1.064 205 T CA -0.629 61.282 62.100 -0.314 0.000 1.011 205 T CB 1.263 70.020 68.868 -0.186 0.000 1.152 205 T HN 0.366 nan 8.240 nan 0.000 0.510 206 I N 1.605 122.029 120.570 -0.244 0.000 2.656 206 I HA 0.520 4.690 4.170 -0.000 0.000 0.292 206 I C -0.401 175.618 176.117 -0.163 0.000 1.144 206 I CA -0.779 60.413 61.300 -0.181 0.000 1.038 206 I CB 2.731 40.629 38.000 -0.169 0.000 1.244 206 I HN 1.080 nan 8.210 nan 0.000 0.420 207 T N 1.229 115.724 114.554 -0.098 0.000 2.906 207 T HA 0.956 5.306 4.350 -0.000 0.000 0.295 207 T C -0.337 174.344 174.700 -0.033 0.000 1.075 207 T CA -0.894 61.165 62.100 -0.068 0.000 1.005 207 T CB 2.342 71.186 68.868 -0.039 0.000 1.136 207 T HN 1.218 nan 8.240 nan 0.000 0.498 208 G N 0.966 109.759 108.800 -0.013 0.000 2.351 208 G HA2 0.210 4.170 3.960 -0.000 0.000 0.472 208 G HA3 0.210 4.170 3.960 -0.000 0.000 0.472 208 G C -1.121 173.790 174.900 0.017 0.000 1.570 208 G CA -1.360 43.742 45.100 0.003 0.000 0.921 208 G HN 0.845 nan 8.290 nan 0.000 0.674 209 R N 0.773 121.288 120.500 0.026 0.000 2.480 209 R HA 0.261 4.601 4.340 -0.000 0.000 0.303 209 R C 1.816 178.143 176.300 0.045 0.000 0.985 209 R CA 0.558 56.680 56.100 0.037 0.000 1.051 209 R CB 0.633 30.954 30.300 0.034 0.000 0.935 209 R HN 0.897 nan 8.270 nan 0.000 0.410 210 G N 1.810 110.647 108.800 0.061 0.000 2.516 210 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.221 210 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.221 210 G C 0.886 175.825 174.900 0.065 0.000 1.107 210 G CA 0.351 45.497 45.100 0.076 0.000 0.747 210 G HN 0.536 nan 8.290 nan 0.000 0.567 211 S N -0.297 115.434 115.700 0.052 0.000 2.660 211 S HA 0.138 4.608 4.470 -0.000 0.000 0.228 211 S C 1.268 175.890 174.600 0.035 0.000 0.966 211 S CA 0.813 59.037 58.200 0.041 0.000 0.940 211 S CB 0.095 63.314 63.200 0.033 0.000 0.773 211 S HN 0.656 nan 8.310 nan 0.000 0.535 212 E N -0.666 119.558 120.200 0.040 0.000 2.641 212 E HA 0.128 4.478 4.350 -0.000 0.000 0.201 212 E C 0.546 177.172 176.600 0.043 0.000 0.921 212 E CA 0.168 56.587 56.400 0.032 0.000 1.551 212 E CB 0.557 30.266 29.700 0.015 0.000 1.640 212 E HN 0.511 nan 8.360 nan 0.000 0.906 213 I N -3.017 117.592 120.570 0.064 0.000 4.338 213 I HA 0.436 4.606 4.170 -0.000 0.000 0.329 213 I C 1.684 177.899 176.117 0.163 0.000 1.378 213 I CA -0.069 61.295 61.300 0.108 0.000 1.170 213 I CB 0.140 38.174 38.000 0.057 0.000 1.206 213 I HN 0.009 nan 8.210 nan 0.000 0.432 214 G N 1.561 110.430 108.800 0.115 0.000 2.545 214 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 214 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 214 G C 1.179 176.144 174.900 0.108 0.000 1.218 214 G CA 1.585 46.749 45.100 0.108 0.000 0.787 214 G HN 0.369 nan 8.290 nan 0.000 0.571 215 D N -0.735 119.720 120.400 0.091 0.000 2.149 215 D HA -0.127 4.513 4.640 -0.000 0.000 0.198 215 D C 1.934 178.291 176.300 0.095 0.000 0.990 215 D CA 0.832 54.871 54.000 0.067 0.000 0.839 215 D CB -0.372 40.460 40.800 0.054 0.000 0.948 215 D HN 0.401 nan 8.370 nan 0.000 0.460 216 Y N 1.666 122.001 120.300 0.059 0.000 2.114 216 Y HA -0.186 4.364 4.550 -0.000 0.000 0.284 216 Y C 2.229 178.237 175.900 0.179 0.000 1.143 216 Y CA 1.579 59.734 58.100 0.093 0.000 1.135 216 Y CB -0.342 38.167 38.460 0.082 0.000 0.980 216 Y HN 0.052 nan 8.280 nan 0.000 0.499 217 I N -2.619 118.112 120.570 0.268 0.000 2.493 217 I HA -0.140 4.030 4.170 -0.000 0.000 0.254 217 I C 1.688 177.928 176.117 0.205 0.000 1.160 217 I CA 1.299 62.790 61.300 0.319 0.000 1.445 217 I CB -0.816 37.352 38.000 0.279 0.000 1.086 217 I HN 0.067 nan 8.210 nan 0.000 0.433 218 V N 1.673 121.643 119.914 0.094 0.000 2.446 218 V HA -0.118 4.002 4.120 -0.000 0.000 0.244 218 V C 2.363 178.436 176.094 -0.036 0.000 1.039 218 V CA 1.769 64.083 62.300 0.024 0.000 1.045 218 V CB -0.631 31.189 31.823 -0.004 0.000 0.681 218 V HN 0.421 nan 8.190 nan 0.000 0.459 219 E N -1.272 118.890 120.200 -0.064 0.000 2.358 219 E HA -0.071 4.279 4.350 -0.000 0.000 0.195 219 E C 0.860 177.369 176.600 -0.152 0.000 1.010 219 E CA -0.156 56.179 56.400 -0.108 0.000 0.856 219 E CB -0.032 29.602 29.700 -0.110 0.000 0.795 219 E HN 0.542 nan 8.360 nan 0.000 0.504 220 H N 1.811 120.713 119.070 -0.281 0.000 3.094 220 H HA -0.047 4.509 4.556 -0.000 0.000 0.320 220 H C 0.937 176.120 175.328 -0.241 0.000 1.000 220 H CA 0.619 56.486 56.048 -0.301 0.000 1.413 220 H CB 0.827 30.462 29.762 -0.212 0.000 1.405 220 H HN 0.053 nan 8.280 nan 0.000 0.586 221 Q N 3.878 123.655 119.800 -0.038 0.000 2.515 221 Q HA 0.004 4.344 4.340 -0.000 0.000 0.212 221 Q C 1.845 177.867 176.000 0.036 0.000 0.970 221 Q CA 0.777 56.574 55.803 -0.010 0.000 0.941 221 Q CB -0.036 28.666 28.738 -0.059 0.000 0.998 221 Q HN 0.701 nan 8.270 nan 0.000 0.518 222 A N 0.065 122.971 122.820 0.144 0.000 2.014 222 A HA 0.008 4.328 4.320 -0.000 0.000 0.218 222 A C 1.113 178.508 177.584 -0.315 0.000 1.163 222 A CA 0.246 52.182 52.037 -0.168 0.000 0.652 222 A CB 0.126 18.854 19.000 -0.454 0.000 0.808 222 A HN 0.138 nan 8.150 nan 0.000 0.449 223 V N 1.572 121.249 119.914 -0.393 0.000 2.508 223 V HA 0.042 4.162 4.120 -0.000 0.000 0.281 223 V C 0.434 176.461 176.094 -0.110 0.000 1.041 223 V CA 0.377 62.502 62.300 -0.292 0.000 1.016 223 V CB 0.637 32.286 31.823 -0.289 0.000 0.984 223 V HN 0.613 nan 8.190 nan 0.000 0.478 224 N N 3.205 121.886 118.700 -0.032 0.000 2.236 224 N HA 0.296 5.036 4.740 -0.000 0.000 0.196 224 N C -0.600 174.995 175.510 0.142 0.000 1.114 224 N CA 0.057 53.129 53.050 0.037 0.000 0.859 224 N CB 0.599 39.117 38.487 0.053 0.000 0.982 224 N HN 0.571 nan 8.380 nan 0.000 0.493 225 F N 0.618 120.548 119.950 -0.034 0.000 2.654 225 F HA 0.431 4.958 4.527 -0.000 0.000 0.314 225 F C -2.131 173.676 175.800 0.013 0.000 1.116 225 F CA -1.194 56.806 58.000 -0.000 0.000 1.017 225 F CB 1.133 40.145 39.000 0.020 0.000 1.285 225 F HN -0.263 nan 8.300 nan 0.000 0.448 226 I N 4.805 125.345 120.570 -0.050 0.000 2.382 226 I HA 0.336 4.506 4.170 -0.000 0.000 0.285 226 I C -0.716 175.533 176.117 0.220 0.000 1.007 226 I CA -0.315 61.059 61.300 0.123 0.000 1.142 226 I CB 1.748 39.747 38.000 -0.002 0.000 1.289 226 I HN 0.573 nan 8.210 nan 0.000 0.453 227 N N 6.630 125.607 118.700 0.463 0.000 2.469 227 N HA 0.520 5.260 4.740 -0.000 0.000 0.253 227 N C -1.487 174.255 175.510 0.386 0.000 0.970 227 N CA -0.463 52.874 53.050 0.479 0.000 0.940 227 N CB 0.944 39.691 38.487 0.433 0.000 1.128 227 N HN 0.491 nan 8.380 nan 0.000 0.503 228 F N 2.536 122.588 119.950 0.170 0.000 2.565 228 F HA 0.513 5.040 4.527 -0.000 0.000 0.313 228 F C -1.139 174.744 175.800 0.137 0.000 1.091 228 F CA -0.329 57.756 58.000 0.142 0.000 0.915 228 F CB 1.980 41.044 39.000 0.105 0.000 1.208 228 F HN 0.150 nan 8.300 nan 0.000 0.453 229 T N 4.024 118.147 114.554 -0.718 0.000 2.861 229 T HA 0.839 5.189 4.350 -0.000 0.000 0.287 229 T C -0.256 173.796 174.700 -1.080 0.000 1.003 229 T CA -0.267 61.505 62.100 -0.546 0.000 0.977 229 T CB 1.412 70.173 68.868 -0.178 0.000 0.996 229 T HN 1.152 nan 8.240 nan 0.000 0.448 230 G N 1.516 109.978 108.800 -0.563 0.000 2.360 230 G HA2 0.437 4.397 3.960 -0.000 0.000 0.276 230 G HA3 0.437 4.397 3.960 -0.000 0.000 0.276 230 G C -0.521 174.443 174.900 0.107 0.000 1.256 230 G CA -0.279 44.662 45.100 -0.265 0.000 0.890 230 G HN 0.986 nan 8.290 nan 0.000 0.486 231 S N -0.791 115.030 115.700 0.201 0.000 2.584 231 S HA 0.409 4.879 4.470 -0.000 0.000 0.270 231 S C 1.252 175.983 174.600 0.218 0.000 1.346 231 S CA 1.070 59.351 58.200 0.136 0.000 1.018 231 S CB 1.253 64.505 63.200 0.088 0.000 0.899 231 S HN 0.851 nan 8.310 nan 0.000 0.542 232 T N 1.826 116.478 114.554 0.164 0.000 2.951 232 T HA 0.080 4.430 4.350 -0.000 0.000 0.268 232 T C 2.028 176.776 174.700 0.081 0.000 1.073 232 T CA 1.175 63.369 62.100 0.158 0.000 1.134 232 T CB -0.883 68.100 68.868 0.192 0.000 0.884 232 T HN 0.835 nan 8.240 nan 0.000 0.479 233 G N 2.104 110.942 108.800 0.062 0.000 2.433 233 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.216 233 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.216 233 G C 1.391 176.286 174.900 -0.009 0.000 1.186 233 G CA 0.403 45.513 45.100 0.017 0.000 0.779 233 G HN 0.390 nan 8.290 nan 0.000 0.543 234 I N 2.024 122.601 120.570 0.013 0.000 2.493 234 I HA -0.043 4.127 4.170 -0.000 0.000 0.254 234 I C 2.971 178.918 176.117 -0.284 0.000 1.160 234 I CA 1.068 62.315 61.300 -0.089 0.000 1.445 234 I CB -1.526 36.484 38.000 0.016 0.000 1.086 234 I HN 0.226 nan 8.210 nan 0.000 0.433 235 G N 1.046 109.744 108.800 -0.170 0.000 2.459 235 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 235 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 235 G C 1.480 176.284 174.900 -0.159 0.000 1.183 235 G CA 0.415 45.396 45.100 -0.198 0.000 0.776 235 G HN 0.334 nan 8.290 nan 0.000 0.552 236 E N 0.803 120.953 120.200 -0.084 0.000 2.048 236 E HA -0.206 4.144 4.350 -0.000 0.000 0.202 236 E C 2.655 179.194 176.600 -0.100 0.000 1.021 236 E CA 1.210 57.565 56.400 -0.075 0.000 0.825 236 E CB -0.395 29.273 29.700 -0.054 0.000 0.756 236 E HN 0.418 nan 8.360 nan 0.000 0.454 237 R N 0.198 120.632 120.500 -0.111 0.000 2.105 237 R HA -0.111 4.229 4.340 -0.000 0.000 0.239 237 R C 2.518 178.735 176.300 -0.139 0.000 1.135 237 R CA 1.122 57.157 56.100 -0.109 0.000 0.967 237 R CB -0.277 29.966 30.300 -0.095 0.000 0.861 237 R HN 0.199 nan 8.270 nan 0.000 0.442 238 I N 0.128 120.568 120.570 -0.216 0.000 2.226 238 I HA -0.151 4.019 4.170 -0.000 0.000 0.245 238 I C 2.492 178.513 176.117 -0.160 0.000 1.100 238 I CA 1.645 62.808 61.300 -0.228 0.000 1.374 238 I CB -1.621 36.148 38.000 -0.384 0.000 1.057 238 I HN 0.299 nan 8.210 nan 0.000 0.413 239 G N 1.215 109.929 108.800 -0.143 0.000 2.469 239 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.219 239 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.219 239 G C 1.814 176.659 174.900 -0.092 0.000 1.150 239 G CA 0.613 45.649 45.100 -0.107 0.000 0.763 239 G HN 0.371 nan 8.290 nan 0.000 0.561 240 K N -0.423 119.926 120.400 -0.085 0.000 2.155 240 K HA 0.147 4.467 4.320 -0.000 0.000 0.203 240 K C 2.557 179.115 176.600 -0.071 0.000 1.052 240 K CA 0.866 57.111 56.287 -0.070 0.000 0.948 240 K CB -0.143 32.321 32.500 -0.062 0.000 0.728 240 K HN 0.314 nan 8.250 nan 0.000 0.448 241 M N 0.070 119.622 119.600 -0.080 0.000 2.419 241 M HA 0.018 4.498 4.480 -0.000 0.000 0.264 241 M C 2.158 178.410 176.300 -0.081 0.000 1.082 241 M CA 0.624 55.880 55.300 -0.075 0.000 1.119 241 M CB 0.006 32.562 32.600 -0.073 0.000 1.398 241 M HN 0.123 nan 8.290 nan 0.000 0.453 242 A N 0.684 123.448 122.820 -0.093 0.000 2.067 242 A HA 0.253 4.573 4.320 -0.000 0.000 0.219 242 A C 1.739 179.270 177.584 -0.088 0.000 1.158 242 A CA 1.335 53.311 52.037 -0.101 0.000 0.661 242 A CB -0.946 17.978 19.000 -0.126 0.000 0.801 242 A HN 0.576 nan 8.150 nan 0.000 0.452 243 G N 0.144 108.898 108.800 -0.076 0.000 2.565 243 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.295 243 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.295 243 G C 0.936 175.798 174.900 -0.064 0.000 1.165 243 G CA 1.094 46.156 45.100 -0.064 0.000 0.977 243 G HN 1.210 nan 8.290 nan 0.000 0.546 244 M N 0.137 119.703 119.600 -0.057 0.000 2.383 244 M HA 0.478 4.958 4.480 -0.000 0.000 0.247 244 M C 0.903 177.167 176.300 -0.059 0.000 1.117 244 M CA -0.010 55.259 55.300 -0.052 0.000 0.995 244 M CB 0.226 32.803 32.600 -0.038 0.000 1.480 244 M HN 0.310 nan 8.290 nan 0.000 0.485 245 R N 2.126 122.580 120.500 -0.077 0.000 2.582 245 R HA 0.419 4.759 4.340 -0.000 0.000 0.271 245 R C -2.404 173.802 176.300 -0.157 0.000 1.078 245 R CA -1.577 54.468 56.100 -0.091 0.000 1.127 245 R CB -0.174 30.070 30.300 -0.093 0.000 1.038 245 R HN 0.048 nan 8.270 nan 0.000 0.500 246 P HA 0.076 nan 4.420 nan 0.000 0.269 246 P C -0.651 176.159 177.300 -0.815 0.000 1.209 246 P CA 0.107 62.997 63.100 -0.350 0.000 0.776 246 P CB 0.466 32.081 31.700 -0.141 0.000 0.876 247 I N -2.055 118.074 120.570 -0.735 0.000 2.994 247 I HA 0.661 4.831 4.170 -0.000 0.000 0.306 247 I C -1.174 174.737 176.117 -0.345 0.000 1.195 247 I CA -1.270 59.617 61.300 -0.688 0.000 1.001 247 I CB 2.337 40.160 38.000 -0.295 0.000 1.244 247 I HN 0.038 nan 8.210 nan 0.000 0.437 248 M N 5.444 125.010 119.600 -0.056 0.000 2.142 248 M HA 0.575 5.055 4.480 -0.000 0.000 0.299 248 M C -1.560 174.867 176.300 0.211 0.000 0.960 248 M CA -0.597 54.832 55.300 0.215 0.000 0.920 248 M CB 1.629 34.498 32.600 0.450 0.000 1.541 248 M HN 0.599 nan 8.290 nan 0.000 0.429 249 L N 3.263 124.591 121.223 0.175 0.000 2.372 249 L HA 0.721 5.061 4.340 -0.000 0.000 0.274 249 L C -0.223 176.762 176.870 0.191 0.000 0.988 249 L CA -0.760 54.217 54.840 0.229 0.000 0.833 249 L CB 1.899 44.055 42.059 0.162 0.000 1.236 249 L HN 0.766 nan 8.230 nan 0.000 0.410 250 A N 5.498 128.453 122.820 0.226 0.000 2.328 250 A HA 0.756 5.076 4.320 -0.000 0.000 0.318 250 A C -0.337 177.353 177.584 0.178 0.000 1.347 250 A CA -0.364 51.785 52.037 0.186 0.000 0.842 250 A CB 0.513 19.683 19.000 0.282 0.000 1.148 250 A HN 0.681 nan 8.150 nan 0.000 0.499 251 L N 1.719 123.043 121.223 0.169 0.000 2.793 251 L HA 0.710 5.050 4.340 -0.000 0.000 0.242 251 L C 1.478 178.427 176.870 0.132 0.000 1.315 251 L CA -1.024 53.925 54.840 0.182 0.000 1.263 251 L CB 0.044 42.234 42.059 0.217 0.000 2.076 251 L HN 0.651 nan 8.230 nan 0.000 0.575 252 G N -1.455 107.419 108.800 0.123 0.000 2.683 252 G HA2 0.468 4.428 3.960 -0.000 0.000 0.260 252 G HA3 0.468 4.428 3.960 -0.000 0.000 0.260 252 G C -0.414 174.385 174.900 -0.168 0.000 1.238 252 G CA 0.330 45.398 45.100 -0.053 0.000 0.934 252 G HN 0.820 nan 8.290 nan 0.000 0.534 253 G N -1.814 106.703 108.800 -0.471 0.000 2.677 253 G HA2 0.500 4.460 3.960 -0.000 0.000 0.291 253 G HA3 0.500 4.460 3.960 -0.000 0.000 0.291 253 G C -1.084 173.544 174.900 -0.453 0.000 1.435 253 G CA -0.563 44.319 45.100 -0.364 0.000 0.826 253 G HN 0.619 nan 8.290 nan 0.000 0.491 254 K N 0.862 121.169 120.400 -0.154 0.000 3.394 254 K HA 0.286 4.606 4.320 -0.000 0.000 0.175 254 K C -0.635 175.990 176.600 0.043 0.000 1.047 254 K CA -0.537 55.737 56.287 -0.022 0.000 0.814 254 K CB -0.145 32.459 32.500 0.173 0.000 0.803 254 K HN 0.403 nan 8.250 nan 0.000 0.522 255 D N 1.269 121.684 120.400 0.025 0.000 2.586 255 D HA -0.070 4.570 4.640 -0.000 0.000 0.234 255 D C -0.061 176.258 176.300 0.033 0.000 1.132 255 D CA 0.787 54.812 54.000 0.041 0.000 0.860 255 D CB 0.686 41.510 40.800 0.041 0.000 1.159 255 D HN 0.456 nan 8.370 nan 0.000 0.490 256 S N 0.435 116.162 115.700 0.045 0.000 2.578 256 S HA 0.716 5.186 4.470 -0.000 0.000 0.283 256 S C -0.309 174.332 174.600 0.068 0.000 1.195 256 S CA -1.094 57.127 58.200 0.035 0.000 1.050 256 S CB 2.054 65.273 63.200 0.030 0.000 1.012 256 S HN 0.451 nan 8.310 nan 0.000 0.511 257 A N 3.247 126.112 122.820 0.075 0.000 2.316 257 A HA 0.605 4.925 4.320 -0.000 0.000 0.324 257 A C -0.224 177.444 177.584 0.141 0.000 1.375 257 A CA -0.794 51.342 52.037 0.163 0.000 0.882 257 A CB -0.237 18.837 19.000 0.122 0.000 1.152 257 A HN 0.879 nan 8.150 nan 0.000 0.512 258 I N 3.257 123.929 120.570 0.171 0.000 2.301 258 I HA 0.204 4.374 4.170 -0.000 0.000 0.292 258 I C -0.550 175.681 176.117 0.190 0.000 1.046 258 I CA -0.346 61.029 61.300 0.125 0.000 1.282 258 I CB 1.404 39.449 38.000 0.075 0.000 1.409 258 I HN 0.256 nan 8.210 nan 0.000 0.484 259 V N 7.880 127.867 119.914 0.121 0.000 2.328 259 V HA 0.354 4.474 4.120 -0.000 0.000 0.278 259 V C 0.396 176.538 176.094 0.080 0.000 1.021 259 V CA -0.522 61.847 62.300 0.115 0.000 0.838 259 V CB 1.200 33.031 31.823 0.014 0.000 0.999 259 V HN 0.506 nan 8.190 nan 0.000 0.447 260 L N 3.079 124.360 121.223 0.096 0.000 2.454 260 L HA 0.433 4.773 4.340 -0.000 0.000 0.256 260 L C 1.568 178.472 176.870 0.057 0.000 1.136 260 L CA -0.471 54.409 54.840 0.066 0.000 0.804 260 L CB 0.667 42.765 42.059 0.065 0.000 1.181 260 L HN 0.565 nan 8.230 nan 0.000 0.469 261 E N 0.618 120.844 120.200 0.044 0.000 2.160 261 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 261 E C 0.677 177.302 176.600 0.042 0.000 0.991 261 E CA 1.495 57.917 56.400 0.037 0.000 0.810 261 E CB -0.002 29.717 29.700 0.031 0.000 0.742 261 E HN 0.680 nan 8.360 nan 0.000 0.466 262 D N -0.042 120.389 120.400 0.052 0.000 2.336 262 D HA 0.111 4.751 4.640 -0.000 0.000 0.228 262 D C 0.225 176.569 176.300 0.072 0.000 1.120 262 D CA -0.115 53.919 54.000 0.056 0.000 0.839 262 D CB 0.176 41.010 40.800 0.056 0.000 0.932 262 D HN -0.036 nan 8.370 nan 0.000 0.509 263 A N 0.914 123.782 122.820 0.081 0.000 2.313 263 A HA 0.143 4.463 4.320 -0.000 0.000 0.261 263 A C 0.183 177.822 177.584 0.090 0.000 1.090 263 A CA -0.418 51.686 52.037 0.112 0.000 0.807 263 A CB 0.566 19.649 19.000 0.138 0.000 1.055 263 A HN 0.112 nan 8.150 nan 0.000 0.492 264 D N 1.856 122.324 120.400 0.115 0.000 2.483 264 D HA 0.222 4.862 4.640 -0.000 0.000 0.220 264 D C 1.143 177.477 176.300 0.058 0.000 1.173 264 D CA -0.124 53.928 54.000 0.086 0.000 0.964 264 D CB -0.327 40.535 40.800 0.103 0.000 1.046 264 D HN 0.442 nan 8.370 nan 0.000 0.517 265 L N 1.824 123.062 121.223 0.025 0.000 2.089 265 L HA -0.234 4.106 4.340 -0.000 0.000 0.213 265 L C 2.158 179.014 176.870 -0.023 0.000 1.079 265 L CA 1.300 56.131 54.840 -0.014 0.000 0.758 265 L CB -0.359 41.694 42.059 -0.010 0.000 0.891 265 L HN 0.363 nan 8.230 nan 0.000 0.433 266 E N 0.767 120.968 120.200 0.002 0.000 2.047 266 E HA -0.229 4.121 4.350 -0.000 0.000 0.191 266 E C 2.075 178.680 176.600 0.009 0.000 0.987 266 E CA 1.308 57.710 56.400 0.003 0.000 0.799 266 E CB -0.276 29.433 29.700 0.014 0.000 0.752 266 E HN 0.409 nan 8.360 nan 0.000 0.449 267 L N -0.139 121.107 121.223 0.038 0.000 2.072 267 L HA -0.105 4.235 4.340 -0.000 0.000 0.205 267 L C 2.159 179.061 176.870 0.054 0.000 1.079 267 L CA 1.970 56.855 54.840 0.074 0.000 0.752 267 L CB -0.685 41.449 42.059 0.125 0.000 0.906 267 L HN 0.125 nan 8.230 nan 0.000 0.436 268 T N 0.297 114.835 114.554 -0.027 0.000 2.652 268 T HA -0.236 4.114 4.350 -0.000 0.000 0.267 268 T C 1.941 176.412 174.700 -0.380 0.000 1.039 268 T CA 1.554 63.397 62.100 -0.429 0.000 1.153 268 T CB -0.617 67.949 68.868 -0.503 0.000 0.863 268 T HN 0.576 nan 8.240 nan 0.000 0.428 269 A N 1.709 124.415 122.820 -0.191 0.000 1.883 269 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 269 A C 2.253 179.801 177.584 -0.060 0.000 1.186 269 A CA 2.042 54.009 52.037 -0.118 0.000 0.624 269 A CB -0.608 18.353 19.000 -0.065 0.000 0.822 269 A HN 0.454 nan 8.150 nan 0.000 0.444 270 K N -0.445 119.940 120.400 -0.025 0.000 2.057 270 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 270 K C 1.765 178.386 176.600 0.034 0.000 1.049 270 K CA 1.558 57.853 56.287 0.014 0.000 0.931 270 K CB -0.313 32.206 32.500 0.030 0.000 0.714 270 K HN 0.503 nan 8.250 nan 0.000 0.440 271 N N 1.040 119.768 118.700 0.045 0.000 2.084 271 N HA -0.133 4.607 4.740 -0.000 0.000 0.190 271 N C 2.049 177.595 175.510 0.061 0.000 1.030 271 N CA 1.307 54.421 53.050 0.105 0.000 0.849 271 N CB -0.179 38.482 38.487 0.291 0.000 1.012 271 N HN 0.248 nan 8.380 nan 0.000 0.423 272 I N 1.212 121.757 120.570 -0.042 0.000 2.286 272 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 272 I C 2.121 178.260 176.117 0.038 0.000 1.115 272 I CA 0.639 61.912 61.300 -0.044 0.000 1.392 272 I CB -0.103 37.817 38.000 -0.134 0.000 1.065 272 I HN 0.083 nan 8.210 nan 0.000 0.418 273 I N 1.062 121.682 120.570 0.084 0.000 2.090 273 I HA -0.267 3.903 4.170 -0.000 0.000 0.236 273 I C 2.916 179.163 176.117 0.216 0.000 1.064 273 I CA 1.831 63.257 61.300 0.211 0.000 1.324 273 I CB -1.422 36.651 38.000 0.123 0.000 1.044 273 I HN 0.172 nan 8.210 nan 0.000 0.399 274 A N 0.782 123.675 122.820 0.121 0.000 1.917 274 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 274 A C 2.437 180.069 177.584 0.080 0.000 1.182 274 A CA 2.288 54.385 52.037 0.099 0.000 0.633 274 A CB -1.389 17.651 19.000 0.067 0.000 0.819 274 A HN 0.500 nan 8.150 nan 0.000 0.448 275 G N -1.148 107.683 108.800 0.051 0.000 2.396 275 G HA2 0.124 4.084 3.960 -0.000 0.000 0.214 275 G HA3 0.124 4.084 3.960 -0.000 0.000 0.214 275 G C 1.756 176.628 174.900 -0.047 0.000 1.166 275 G CA 1.259 46.365 45.100 0.010 0.000 0.793 275 G HN 0.798 nan 8.290 nan 0.000 0.533 276 A N 0.505 123.253 122.820 -0.120 0.000 1.877 276 A HA 0.173 4.493 4.320 -0.000 0.000 0.216 276 A C 2.005 179.314 177.584 -0.457 0.000 1.186 276 A CA 1.239 53.061 52.037 -0.358 0.000 0.620 276 A CB -0.473 18.168 19.000 -0.598 0.000 0.822 276 A HN 0.307 nan 8.150 nan 0.000 0.443 277 F N 0.576 120.519 119.950 -0.011 0.000 2.776 277 F HA 0.261 4.788 4.527 -0.000 0.000 0.300 277 F C 1.740 177.541 175.800 0.001 0.000 1.116 277 F CA -0.340 57.652 58.000 -0.013 0.000 1.375 277 F CB -0.552 38.441 39.000 -0.012 0.000 1.109 277 F HN 0.193 nan 8.300 nan 0.000 0.585 278 G N -0.539 108.339 108.800 0.130 0.000 2.265 278 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.240 278 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.240 278 G C 0.009 175.002 174.900 0.156 0.000 1.270 278 G CA -0.042 45.132 45.100 0.122 0.000 0.901 278 G HN 0.444 nan 8.290 nan 0.000 0.507 279 Y N 1.695 121.985 120.300 -0.016 0.000 3.491 279 Y HA -0.340 4.210 4.550 -0.000 0.000 0.215 279 Y C 1.411 177.279 175.900 -0.053 0.000 1.219 279 Y CA 0.856 58.923 58.100 -0.055 0.000 1.485 279 Y CB -1.806 36.578 38.460 -0.126 0.000 1.450 279 Y HN 1.207 nan 8.280 nan 0.000 0.603 280 S N -2.036 113.702 115.700 0.063 0.000 3.476 280 S HA -0.140 4.330 4.470 -0.000 0.000 0.309 280 S C 1.574 176.110 174.600 -0.106 0.000 1.222 280 S CA 1.553 59.752 58.200 -0.000 0.000 0.922 280 S CB -1.689 61.479 63.200 -0.054 0.000 1.023 280 S HN 2.365 nan 8.310 nan 0.000 0.591 281 G N 0.086 108.793 108.800 -0.155 0.000 2.159 281 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.256 281 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.256 281 G C -0.078 174.515 174.900 -0.511 0.000 0.977 281 G CA 0.457 45.406 45.100 -0.252 0.000 0.652 281 G HN 0.659 nan 8.290 nan 0.000 0.531 282 Q N -0.074 119.290 119.800 -0.726 0.000 2.894 282 Q HA 0.392 4.732 4.340 -0.000 0.000 0.358 282 Q C 0.695 176.025 176.000 -1.116 0.000 1.155 282 Q CA 0.060 55.004 55.803 -1.432 0.000 0.960 282 Q CB 0.280 28.346 28.738 -1.119 0.000 1.428 282 Q HN 0.449 nan 8.270 nan 0.000 0.437 283 R N -0.956 119.125 120.500 -0.698 0.000 2.628 283 R HA 0.282 4.622 4.340 -0.000 0.000 0.288 283 R C 0.215 176.567 176.300 0.085 0.000 0.980 283 R CA -0.479 55.554 56.100 -0.111 0.000 0.891 283 R CB 1.088 31.402 30.300 0.022 0.000 1.188 283 R HN 0.339 nan 8.270 nan 0.000 0.450 284 C N 0.043 119.499 119.300 0.260 0.000 2.440 284 C HA -0.088 4.372 4.460 -0.000 0.000 0.278 284 C C 2.117 177.205 174.990 0.165 0.000 1.295 284 C CA 1.183 60.358 59.018 0.263 0.000 1.738 284 C CB -0.671 27.223 27.740 0.257 0.000 1.987 284 C HN 0.894 nan 8.230 nan 0.000 0.492 285 T N -0.930 113.711 114.554 0.145 0.000 3.188 285 T HA 0.474 4.824 4.350 -0.000 0.000 0.250 285 T C 0.524 175.254 174.700 0.049 0.000 1.077 285 T CA 0.484 62.655 62.100 0.118 0.000 0.967 285 T CB -0.259 68.691 68.868 0.136 0.000 1.006 285 T HN 0.477 nan 8.240 nan 0.000 0.552 286 A N 1.149 123.985 122.820 0.026 0.000 2.429 286 A HA 0.516 4.836 4.320 -0.000 0.000 0.242 286 A C 0.467 178.035 177.584 -0.027 0.000 1.088 286 A CA -0.499 51.526 52.037 -0.022 0.000 0.784 286 A CB 0.158 19.116 19.000 -0.069 0.000 1.038 286 A HN 0.404 nan 8.150 nan 0.000 0.501 287 V N 2.632 122.515 119.914 -0.051 0.000 2.326 287 V HA 0.067 4.187 4.120 -0.000 0.000 0.249 287 V C 0.941 176.981 176.094 -0.090 0.000 1.114 287 V CA 0.323 62.598 62.300 -0.042 0.000 1.028 287 V CB -0.206 31.599 31.823 -0.031 0.000 1.170 287 V HN 0.930 nan 8.190 nan 0.000 0.494 288 K N 4.384 124.747 120.400 -0.061 0.000 2.404 288 K HA 0.193 4.513 4.320 -0.000 0.000 0.194 288 K C 0.475 177.031 176.600 -0.073 0.000 1.023 288 K CA 0.102 56.344 56.287 -0.075 0.000 1.094 288 K CB 0.285 32.762 32.500 -0.039 0.000 0.841 288 K HN 0.759 nan 8.250 nan 0.000 0.523 289 R N -1.127 119.335 120.500 -0.063 0.000 2.579 289 R HA 0.300 4.640 4.340 -0.000 0.000 0.260 289 R C -1.466 174.803 176.300 -0.050 0.000 1.103 289 R CA -0.763 55.293 56.100 -0.074 0.000 0.942 289 R CB 0.939 31.174 30.300 -0.108 0.000 1.251 289 R HN -0.245 nan 8.270 nan 0.000 0.450 290 V N 4.236 124.119 119.914 -0.052 0.000 2.370 290 V HA 0.380 4.500 4.120 -0.000 0.000 0.283 290 V C -0.071 176.003 176.094 -0.034 0.000 1.023 290 V CA -0.723 61.557 62.300 -0.035 0.000 0.857 290 V CB 1.468 33.265 31.823 -0.044 0.000 0.985 290 V HN 0.586 nan 8.190 nan 0.000 0.443 291 L N 6.053 127.268 121.223 -0.013 0.000 2.297 291 L HA 0.568 4.908 4.340 -0.000 0.000 0.277 291 L C -0.353 176.520 176.870 0.006 0.000 1.040 291 L CA -0.340 54.493 54.840 -0.011 0.000 0.867 291 L CB 1.397 43.455 42.059 -0.001 0.000 1.244 291 L HN 0.472 nan 8.230 nan 0.000 0.433 292 V N 4.641 124.553 119.914 -0.004 0.000 2.581 292 V HA 0.476 4.596 4.120 -0.000 0.000 0.303 292 V C 0.377 176.474 176.094 0.006 0.000 1.041 292 V CA -0.717 61.584 62.300 0.002 0.000 0.907 292 V CB 2.063 33.878 31.823 -0.014 0.000 0.994 292 V HN 0.562 nan 8.190 nan 0.000 0.442 293 M N 3.649 123.258 119.600 0.014 0.000 2.239 293 M HA 0.140 4.620 4.480 -0.000 0.000 0.348 293 M C 1.204 177.510 176.300 0.010 0.000 1.239 293 M CA 0.386 55.695 55.300 0.015 0.000 1.114 293 M CB 0.492 33.104 32.600 0.021 0.000 1.641 293 M HN 0.954 nan 8.290 nan 0.000 0.453 294 E N 2.503 122.709 120.200 0.010 0.000 2.049 294 E HA -0.194 4.155 4.350 -0.000 0.000 0.198 294 E C 1.688 178.293 176.600 0.008 0.000 1.007 294 E CA 2.619 59.024 56.400 0.008 0.000 0.809 294 E CB -0.033 29.673 29.700 0.009 0.000 0.749 294 E HN 0.777 nan 8.360 nan 0.000 0.450 295 S N -0.729 114.977 115.700 0.011 0.000 2.440 295 S HA -0.176 4.294 4.470 -0.000 0.000 0.240 295 S C 1.740 176.346 174.600 0.009 0.000 1.014 295 S CA 1.369 59.575 58.200 0.010 0.000 0.980 295 S CB -0.537 62.671 63.200 0.013 0.000 0.775 295 S HN 0.351 nan 8.310 nan 0.000 0.499 296 V N -3.115 116.803 119.914 0.008 0.000 3.380 296 V HA 0.760 4.880 4.120 -0.000 0.000 0.307 296 V C 1.944 178.036 176.094 -0.003 0.000 1.434 296 V CA -0.065 62.238 62.300 0.005 0.000 1.075 296 V CB -0.618 31.209 31.823 0.008 0.000 0.954 296 V HN 0.406 nan 8.190 nan 0.000 0.444 297 A N 1.310 124.129 122.820 -0.002 0.000 1.858 297 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 297 A C 1.856 179.437 177.584 -0.006 0.000 1.190 297 A CA 2.258 54.291 52.037 -0.005 0.000 0.617 297 A CB -0.731 18.268 19.000 -0.001 0.000 0.827 297 A HN 0.511 nan 8.150 nan 0.000 0.443 298 D N -0.550 119.849 120.400 -0.002 0.000 2.106 298 D HA -0.206 4.434 4.640 -0.000 0.000 0.191 298 D C 1.877 178.173 176.300 -0.006 0.000 0.997 298 D CA 1.729 55.728 54.000 -0.002 0.000 0.834 298 D CB -0.488 40.312 40.800 0.000 0.000 0.956 298 D HN 0.735 nan 8.370 nan 0.000 0.448 299 E N -0.199 119.998 120.200 -0.006 0.000 2.051 299 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 299 E C 2.125 178.717 176.600 -0.014 0.000 0.991 299 E CA 0.559 56.955 56.400 -0.008 0.000 0.799 299 E CB -0.129 29.568 29.700 -0.005 0.000 0.748 299 E HN 0.106 nan 8.360 nan 0.000 0.449 300 L N 0.557 121.768 121.223 -0.020 0.000 1.994 300 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 300 L C 2.337 179.189 176.870 -0.030 0.000 1.071 300 L CA 1.554 56.374 54.840 -0.034 0.000 0.745 300 L CB -0.746 41.285 42.059 -0.047 0.000 0.892 300 L HN 0.069 nan 8.230 nan 0.000 0.431 301 V N 0.033 119.935 119.914 -0.020 0.000 2.278 301 V HA -0.356 3.764 4.120 -0.000 0.000 0.251 301 V C 2.702 178.788 176.094 -0.014 0.000 1.062 301 V CA 2.085 64.378 62.300 -0.012 0.000 1.038 301 V CB -0.838 30.982 31.823 -0.004 0.000 0.646 301 V HN 0.601 nan 8.190 nan 0.000 0.447 302 E N 0.535 120.727 120.200 -0.015 0.000 2.070 302 E HA -0.245 4.105 4.350 -0.000 0.000 0.197 302 E C 2.158 178.745 176.600 -0.020 0.000 1.004 302 E CA 1.781 58.171 56.400 -0.017 0.000 0.805 302 E CB -0.291 29.401 29.700 -0.014 0.000 0.744 302 E HN 0.573 nan 8.360 nan 0.000 0.451 303 K N -0.130 120.257 120.400 -0.021 0.000 2.057 303 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 303 K C 2.095 178.681 176.600 -0.023 0.000 1.049 303 K CA 1.426 57.699 56.287 -0.022 0.000 0.931 303 K CB -0.227 32.258 32.500 -0.025 0.000 0.714 303 K HN 0.195 nan 8.250 nan 0.000 0.440 304 I N 1.149 121.707 120.570 -0.019 0.000 2.142 304 I HA -0.278 3.892 4.170 -0.000 0.000 0.240 304 I C 2.510 178.616 176.117 -0.018 0.000 1.078 304 I CA 1.412 62.711 61.300 -0.003 0.000 1.343 304 I CB -1.174 36.838 38.000 0.020 0.000 1.046 304 I HN 0.251 nan 8.210 nan 0.000 0.405 305 R N 1.159 121.644 120.500 -0.025 0.000 2.115 305 R HA -0.243 4.097 4.340 -0.000 0.000 0.239 305 R C 2.244 178.506 176.300 -0.064 0.000 1.133 305 R CA 2.303 58.375 56.100 -0.047 0.000 0.935 305 R CB -0.221 30.055 30.300 -0.040 0.000 0.853 305 R HN 0.433 nan 8.270 nan 0.000 0.433 306 E N 0.247 120.417 120.200 -0.049 0.000 2.033 306 E HA -0.246 4.104 4.350 -0.000 0.000 0.199 306 E C 2.077 178.640 176.600 -0.062 0.000 1.011 306 E CA 1.966 58.336 56.400 -0.050 0.000 0.815 306 E CB -0.110 29.568 29.700 -0.036 0.000 0.755 306 E HN 0.383 nan 8.360 nan 0.000 0.451 307 K N 0.439 120.806 120.400 -0.054 0.000 2.281 307 K HA -0.130 4.190 4.320 -0.000 0.000 0.203 307 K C 2.060 178.595 176.600 -0.109 0.000 1.046 307 K CA 0.820 57.071 56.287 -0.059 0.000 0.938 307 K CB 0.006 32.487 32.500 -0.032 0.000 0.737 307 K HN 0.013 nan 8.250 nan 0.000 0.458 308 V N 1.529 121.352 119.914 -0.152 0.000 2.379 308 V HA -0.197 3.923 4.120 -0.000 0.000 0.245 308 V C 2.081 178.032 176.094 -0.239 0.000 1.044 308 V CA 1.394 63.517 62.300 -0.296 0.000 1.036 308 V CB -0.365 31.257 31.823 -0.335 0.000 0.664 308 V HN 0.286 nan 8.190 nan 0.000 0.453 309 L N 0.433 121.562 121.223 -0.158 0.000 2.187 309 L HA -0.173 4.167 4.340 -0.000 0.000 0.213 309 L C 2.571 179.380 176.870 -0.103 0.000 1.100 309 L CA 1.443 56.210 54.840 -0.121 0.000 0.765 309 L CB -0.749 41.258 42.059 -0.088 0.000 0.904 309 L HN 0.383 nan 8.230 nan 0.000 0.437 310 A N -0.179 122.583 122.820 -0.096 0.000 2.119 310 A HA 0.071 4.390 4.320 -0.000 0.000 0.217 310 A C 1.227 178.765 177.584 -0.076 0.000 1.153 310 A CA 0.168 52.162 52.037 -0.071 0.000 0.692 310 A CB -0.411 18.556 19.000 -0.055 0.000 0.799 310 A HN 0.253 nan 8.150 nan 0.000 0.458 311 L N 1.135 122.289 121.223 -0.114 0.000 2.483 311 L HA 0.131 4.471 4.340 -0.000 0.000 0.276 311 L C 0.728 177.552 176.870 -0.077 0.000 1.213 311 L CA 0.123 54.898 54.840 -0.108 0.000 0.843 311 L CB 0.337 42.282 42.059 -0.191 0.000 1.107 311 L HN 0.341 nan 8.230 nan 0.000 0.487 312 T N 0.563 115.089 114.554 -0.045 0.000 2.738 312 T HA 0.556 4.906 4.350 -0.000 0.000 0.298 312 T C -0.224 174.464 174.700 -0.020 0.000 0.962 312 T CA -0.629 61.454 62.100 -0.029 0.000 0.972 312 T CB 0.207 69.068 68.868 -0.012 0.000 0.928 312 T HN 0.297 nan 8.240 nan 0.000 0.474 313 I N 3.664 124.219 120.570 -0.025 0.000 2.352 313 I HA 0.640 4.810 4.170 -0.000 0.000 0.290 313 I C 1.091 177.207 176.117 -0.002 0.000 1.036 313 I CA 0.047 61.338 61.300 -0.015 0.000 1.336 313 I CB 0.649 38.634 38.000 -0.026 0.000 1.407 313 I HN 1.027 nan 8.210 nan 0.000 0.497 314 G N 5.211 114.018 108.800 0.012 0.000 2.356 314 G HA2 0.140 4.100 3.960 -0.000 0.000 0.281 314 G HA3 0.140 4.100 3.960 -0.000 0.000 0.281 314 G C -1.535 173.383 174.900 0.030 0.000 1.246 314 G CA -0.802 44.309 45.100 0.017 0.000 0.889 314 G HN 0.545 nan 8.290 nan 0.000 0.486 315 N N 1.384 120.103 118.700 0.031 0.000 2.476 315 N HA 0.399 5.139 4.740 -0.000 0.000 0.275 315 N C -1.377 174.165 175.510 0.053 0.000 1.190 315 N CA -1.543 51.532 53.050 0.041 0.000 0.977 315 N CB 2.404 40.911 38.487 0.034 0.000 1.200 315 N HN 0.225 nan 8.380 nan 0.000 0.515 316 P HA -0.231 nan 4.420 nan 0.000 0.214 316 P C 0.877 178.230 177.300 0.088 0.000 1.163 316 P CA 1.655 64.805 63.100 0.083 0.000 0.883 316 P CB 0.017 31.774 31.700 0.094 0.000 0.788 317 E N 0.346 120.587 120.200 0.069 0.000 2.333 317 E HA -0.193 4.157 4.350 -0.000 0.000 0.200 317 E C 0.570 177.184 176.600 0.023 0.000 1.010 317 E CA 1.144 57.567 56.400 0.039 0.000 0.841 317 E CB -1.039 28.658 29.700 -0.005 0.000 0.757 317 E HN 0.329 nan 8.360 nan 0.000 0.508 318 D N 1.494 121.914 120.400 0.033 0.000 2.368 318 D HA 0.025 4.665 4.640 -0.000 0.000 0.218 318 D C -0.422 175.900 176.300 0.037 0.000 1.112 318 D CA -0.069 53.945 54.000 0.023 0.000 0.834 318 D CB 0.063 40.871 40.800 0.014 0.000 0.953 318 D HN 0.054 nan 8.370 nan 0.000 0.505 319 D N 1.014 121.450 120.400 0.059 0.000 2.686 319 D HA -0.183 4.457 4.640 -0.000 0.000 0.235 319 D C 0.171 176.495 176.300 0.040 0.000 1.160 319 D CA 0.603 54.638 54.000 0.057 0.000 0.645 319 D CB -1.174 39.661 40.800 0.059 0.000 1.039 319 D HN 0.276 nan 8.370 nan 0.000 0.423 320 A N 0.390 123.235 122.820 0.041 0.000 2.388 320 A HA 0.238 4.558 4.320 -0.000 0.000 0.257 320 A C 1.316 178.926 177.584 0.043 0.000 1.095 320 A CA -0.350 51.707 52.037 0.033 0.000 0.791 320 A CB 0.739 19.757 19.000 0.029 0.000 1.029 320 A HN -0.033 nan 8.150 nan 0.000 0.489 321 D N 0.926 121.345 120.400 0.032 0.000 2.103 321 D HA -0.135 4.505 4.640 -0.000 0.000 0.190 321 D C 0.250 176.594 176.300 0.074 0.000 0.997 321 D CA 1.848 55.876 54.000 0.047 0.000 0.833 321 D CB -0.269 40.543 40.800 0.019 0.000 0.961 321 D HN 0.464 nan 8.370 nan 0.000 0.447 322 I N 0.929 121.528 120.570 0.050 0.000 2.304 322 I HA 0.153 4.323 4.170 -0.000 0.000 0.291 322 I C 0.698 176.850 176.117 0.058 0.000 1.018 322 I CA -0.230 61.106 61.300 0.061 0.000 1.260 322 I CB 1.289 39.310 38.000 0.033 0.000 1.390 322 I HN -0.090 nan 8.210 nan 0.000 0.475 323 T N 3.961 118.563 114.554 0.080 0.000 2.919 323 T HA 0.686 5.036 4.350 -0.000 0.000 0.282 323 T C -2.750 171.983 174.700 0.056 0.000 1.020 323 T CA -2.481 59.666 62.100 0.078 0.000 0.994 323 T CB 1.414 70.356 68.868 0.125 0.000 1.180 323 T HN 0.105 nan 8.240 nan 0.000 0.566 324 P HA 0.229 nan 4.420 nan 0.000 0.268 324 P C -0.219 177.095 177.300 0.022 0.000 1.205 324 P CA -0.362 62.759 63.100 0.035 0.000 0.771 324 P CB 0.252 31.974 31.700 0.037 0.000 0.858 325 L N 3.498 124.723 121.223 0.004 0.000 2.467 325 L HA 0.018 4.358 4.340 -0.000 0.000 0.270 325 L C 2.122 178.968 176.870 -0.040 0.000 1.205 325 L CA -0.310 54.517 54.840 -0.021 0.000 0.828 325 L CB -0.054 42.008 42.059 0.004 0.000 1.101 325 L HN 0.387 nan 8.230 nan 0.000 0.479 326 I N 1.053 121.561 120.570 -0.104 0.000 2.121 326 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 326 I C 0.681 176.704 176.117 -0.157 0.000 1.047 326 I CA 2.104 63.269 61.300 -0.226 0.000 1.308 326 I CB -0.223 37.324 38.000 -0.755 0.000 1.015 326 I HN 0.967 nan 8.210 nan 0.000 0.410 327 D N -4.619 115.707 120.400 -0.124 0.000 2.643 327 D HA 0.235 4.875 4.640 -0.000 0.000 0.283 327 D C 0.639 176.921 176.300 -0.030 0.000 1.242 327 D CA 0.014 53.971 54.000 -0.071 0.000 0.863 327 D CB 0.374 41.122 40.800 -0.087 0.000 1.382 327 D HN -0.120 nan 8.370 nan 0.000 0.444 328 T N -0.304 114.238 114.554 -0.020 0.000 2.684 328 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 328 T C 1.493 176.203 174.700 0.018 0.000 1.036 328 T CA 1.657 63.757 62.100 -0.001 0.000 1.148 328 T CB -0.333 68.530 68.868 -0.007 0.000 0.863 328 T HN 0.385 nan 8.240 nan 0.000 0.436 329 K N 1.022 121.428 120.400 0.010 0.000 2.015 329 K HA -0.139 4.181 4.320 -0.000 0.000 0.216 329 K C 2.817 179.462 176.600 0.074 0.000 1.052 329 K CA 1.796 58.100 56.287 0.030 0.000 0.937 329 K CB -0.352 32.150 32.500 0.004 0.000 0.719 329 K HN 0.181 nan 8.250 nan 0.000 0.446 330 S N 0.670 116.405 115.700 0.059 0.000 2.365 330 S HA -0.235 4.235 4.470 -0.000 0.000 0.225 330 S C 2.133 176.829 174.600 0.159 0.000 1.039 330 S CA 1.463 59.737 58.200 0.124 0.000 1.033 330 S CB -0.414 62.828 63.200 0.069 0.000 0.887 330 S HN 0.494 nan 8.310 nan 0.000 0.447 331 A N 2.089 124.963 122.820 0.090 0.000 1.902 331 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 331 A C 1.830 179.465 177.584 0.085 0.000 1.181 331 A CA 1.761 53.844 52.037 0.076 0.000 0.623 331 A CB -0.729 18.297 19.000 0.044 0.000 0.818 331 A HN 0.398 nan 8.150 nan 0.000 0.443 332 D N -1.618 118.837 120.400 0.091 0.000 2.117 332 D HA -0.179 4.461 4.640 -0.000 0.000 0.197 332 D C 1.664 178.043 176.300 0.133 0.000 0.987 332 D CA 1.565 55.619 54.000 0.091 0.000 0.829 332 D CB -0.468 40.382 40.800 0.083 0.000 0.961 332 D HN 0.705 nan 8.370 nan 0.000 0.460 333 Y N 1.780 122.105 120.300 0.041 0.000 2.070 333 Y HA -0.299 4.251 4.550 -0.000 0.000 0.280 333 Y C 2.388 178.325 175.900 0.062 0.000 1.148 333 Y CA 1.340 59.471 58.100 0.052 0.000 1.125 333 Y CB -0.179 38.317 38.460 0.060 0.000 0.975 333 Y HN -0.220 nan 8.280 nan 0.000 0.492 334 V N 0.858 120.741 119.914 -0.052 0.000 2.252 334 V HA -0.364 3.756 4.120 -0.000 0.000 0.249 334 V C 2.199 178.241 176.094 -0.086 0.000 1.056 334 V CA 2.371 64.598 62.300 -0.122 0.000 1.022 334 V CB -0.852 30.984 31.823 0.022 0.000 0.641 334 V HN 0.467 nan 8.190 nan 0.000 0.445 335 E N 0.156 120.348 120.200 -0.012 0.000 2.097 335 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 335 E C 2.315 178.908 176.600 -0.012 0.000 1.000 335 E CA 1.398 57.804 56.400 0.010 0.000 0.804 335 E CB -0.499 29.218 29.700 0.028 0.000 0.740 335 E HN 0.679 nan 8.360 nan 0.000 0.454 336 G N 1.103 109.880 108.800 -0.039 0.000 2.446 336 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.217 336 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.217 336 G C 1.573 176.421 174.900 -0.087 0.000 1.168 336 G CA 0.583 45.658 45.100 -0.041 0.000 0.771 336 G HN 0.135 nan 8.290 nan 0.000 0.551 337 L N 0.008 121.119 121.223 -0.185 0.000 2.083 337 L HA -0.011 4.329 4.340 -0.000 0.000 0.209 337 L C 2.844 179.642 176.870 -0.120 0.000 1.083 337 L CA 0.585 55.315 54.840 -0.182 0.000 0.752 337 L CB -0.310 41.589 42.059 -0.267 0.000 0.899 337 L HN 0.210 nan 8.230 nan 0.000 0.433 338 I N -0.161 120.390 120.570 -0.032 0.000 2.202 338 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 338 I C 2.208 178.356 176.117 0.051 0.000 1.091 338 I CA 1.055 62.416 61.300 0.101 0.000 1.368 338 I CB -0.368 37.749 38.000 0.195 0.000 1.058 338 I HN 0.347 nan 8.210 nan 0.000 0.410 339 N N 0.691 119.405 118.700 0.024 0.000 2.120 339 N HA -0.232 4.508 4.740 -0.000 0.000 0.188 339 N C 1.517 177.013 175.510 -0.024 0.000 1.024 339 N CA 1.764 54.826 53.050 0.020 0.000 0.852 339 N CB -0.552 37.946 38.487 0.018 0.000 1.003 339 N HN 0.431 nan 8.380 nan 0.000 0.424 340 D N 0.482 120.849 120.400 -0.055 0.000 2.117 340 D HA -0.052 4.588 4.640 -0.000 0.000 0.197 340 D C 1.849 178.073 176.300 -0.126 0.000 0.987 340 D CA 1.418 55.377 54.000 -0.068 0.000 0.829 340 D CB -0.017 40.749 40.800 -0.058 0.000 0.961 340 D HN 0.225 nan 8.370 nan 0.000 0.460 341 A N 0.165 122.838 122.820 -0.245 0.000 1.865 341 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 341 A C 2.111 179.507 177.584 -0.314 0.000 1.191 341 A CA 1.949 53.727 52.037 -0.431 0.000 0.623 341 A CB -1.168 17.243 19.000 -0.983 0.000 0.826 341 A HN 0.385 nan 8.150 nan 0.000 0.444 342 N N -0.339 118.246 118.700 -0.191 0.000 2.007 342 N HA -0.199 4.541 4.740 -0.000 0.000 0.197 342 N C 1.211 176.725 175.510 0.006 0.000 1.050 342 N CA 1.568 54.631 53.050 0.022 0.000 0.856 342 N CB -0.232 38.333 38.487 0.130 0.000 1.050 342 N HN 0.407 nan 8.380 nan 0.000 0.423 343 D N 0.403 120.800 120.400 -0.005 0.000 2.228 343 D HA -0.135 4.505 4.640 -0.000 0.000 0.203 343 D C 1.043 177.338 176.300 -0.009 0.000 0.988 343 D CA 1.211 55.211 54.000 -0.000 0.000 0.864 343 D CB -0.070 40.729 40.800 -0.002 0.000 0.928 343 D HN 0.326 nan 8.370 nan 0.000 0.469 344 K N -0.983 119.398 120.400 -0.031 0.000 2.404 344 K HA 0.264 4.584 4.320 -0.000 0.000 0.194 344 K C 1.096 177.683 176.600 -0.022 0.000 1.023 344 K CA 0.465 56.736 56.287 -0.027 0.000 1.094 344 K CB 0.936 33.412 32.500 -0.039 0.000 0.841 344 K HN 0.190 nan 8.250 nan 0.000 0.523 345 G N 0.799 109.590 108.800 -0.013 0.000 2.255 345 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.196 345 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.196 345 G C 0.238 175.151 174.900 0.022 0.000 0.998 345 G CA -0.240 44.864 45.100 0.007 0.000 0.656 345 G HN 0.390 nan 8.290 nan 0.000 0.490 346 A N 0.642 123.453 122.820 -0.015 0.000 2.531 346 A HA 0.529 4.849 4.320 -0.000 0.000 0.236 346 A C 0.661 178.397 177.584 0.253 0.000 1.062 346 A CA 1.605 53.665 52.037 0.038 0.000 0.760 346 A CB 0.142 18.960 19.000 -0.304 0.000 0.995 346 A HN 0.840 nan 8.150 nan 0.000 0.501 347 T N 2.446 117.171 114.554 0.285 0.000 2.753 347 T HA 0.517 4.867 4.350 -0.000 0.000 0.297 347 T C 0.255 175.054 174.700 0.165 0.000 0.981 347 T CA 0.361 62.583 62.100 0.204 0.000 0.956 347 T CB 0.972 69.899 68.868 0.099 0.000 0.936 347 T HN 0.988 nan 8.240 nan 0.000 0.463 348 A N 3.965 126.773 122.820 -0.019 0.000 2.347 348 A HA 0.457 4.777 4.320 -0.000 0.000 0.287 348 A C 1.116 178.571 177.584 -0.215 0.000 1.199 348 A CA -0.469 51.304 52.037 -0.440 0.000 0.851 348 A CB -0.148 18.475 19.000 -0.629 0.000 1.118 348 A HN 0.988 nan 8.150 nan 0.000 0.525 349 L N 2.050 123.162 121.223 -0.185 0.000 2.509 349 L HA 0.068 4.408 4.340 -0.000 0.000 0.222 349 L C 0.737 177.535 176.870 -0.121 0.000 1.123 349 L CA 0.533 55.308 54.840 -0.108 0.000 0.856 349 L CB -0.233 41.787 42.059 -0.065 0.000 0.985 349 L HN 0.639 nan 8.230 nan 0.000 0.456 350 T N -0.990 113.462 114.554 -0.171 0.000 2.949 350 T HA 0.186 4.536 4.350 -0.000 0.000 0.287 350 T C -0.349 174.257 174.700 -0.156 0.000 1.034 350 T CA -0.594 61.416 62.100 -0.150 0.000 1.018 350 T CB 2.431 71.206 68.868 -0.155 0.000 1.135 350 T HN 0.018 nan 8.240 nan 0.000 0.532 351 E N 1.177 121.307 120.200 -0.118 0.000 2.316 351 E HA 0.214 4.564 4.350 -0.000 0.000 0.275 351 E C -0.698 175.843 176.600 -0.098 0.000 1.029 351 E CA -0.288 56.054 56.400 -0.097 0.000 0.871 351 E CB 0.397 30.056 29.700 -0.068 0.000 1.022 351 E HN 0.419 nan 8.360 nan 0.000 0.418 352 I N 5.481 125.998 120.570 -0.088 0.000 2.337 352 I HA 0.201 4.371 4.170 -0.000 0.000 0.291 352 I C 0.158 176.258 176.117 -0.028 0.000 1.046 352 I CA 0.043 61.307 61.300 -0.060 0.000 1.324 352 I CB 0.456 38.434 38.000 -0.036 0.000 1.409 352 I HN 0.413 nan 8.210 nan 0.000 0.494 353 K N 7.564 127.953 120.400 -0.019 0.000 2.561 353 K HA 0.462 4.782 4.320 -0.000 0.000 0.254 353 K C -1.539 175.060 176.600 -0.001 0.000 0.942 353 K CA -0.818 55.463 56.287 -0.010 0.000 0.818 353 K CB 2.265 34.754 32.500 -0.019 0.000 1.306 353 K HN 0.604 nan 8.250 nan 0.000 0.435 354 R N 2.774 123.277 120.500 0.005 0.000 2.686 354 R HA 0.320 4.660 4.340 -0.000 0.000 0.286 354 R C -1.491 174.813 176.300 0.008 0.000 0.969 354 R CA -0.481 55.625 56.100 0.010 0.000 0.898 354 R CB 1.902 32.212 30.300 0.017 0.000 1.183 354 R HN 0.770 nan 8.270 nan 0.000 0.456 355 E N 3.392 123.597 120.200 0.008 0.000 2.432 355 E HA 0.324 4.674 4.350 -0.000 0.000 0.272 355 E C -0.361 176.244 176.600 0.009 0.000 0.937 355 E CA 0.170 56.574 56.400 0.007 0.000 0.812 355 E CB 1.086 30.788 29.700 0.004 0.000 1.377 355 E HN 0.958 nan 8.360 nan 0.000 0.399 356 G N 4.419 113.224 108.800 0.009 0.000 2.514 356 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.265 356 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.265 356 G C 0.259 175.166 174.900 0.011 0.000 1.150 356 G CA 0.139 45.245 45.100 0.009 0.000 0.959 356 G HN 0.568 nan 8.290 nan 0.000 0.556 357 N N 0.505 119.213 118.700 0.012 0.000 2.273 357 N HA 0.277 5.017 4.740 -0.000 0.000 0.231 357 N C 0.016 175.536 175.510 0.018 0.000 1.134 357 N CA 0.077 53.136 53.050 0.014 0.000 0.856 357 N CB 0.666 39.158 38.487 0.008 0.000 1.068 357 N HN 0.470 nan 8.380 nan 0.000 0.510 358 L N 1.631 122.865 121.223 0.018 0.000 2.272 358 L HA 0.457 4.797 4.340 -0.000 0.000 0.284 358 L C -0.894 175.987 176.870 0.017 0.000 1.045 358 L CA -0.558 54.293 54.840 0.019 0.000 0.842 358 L CB 0.208 42.277 42.059 0.017 0.000 1.224 358 L HN -0.132 nan 8.230 nan 0.000 0.430 359 I N 4.534 125.118 120.570 0.023 0.000 2.353 359 I HA 0.291 4.461 4.170 -0.000 0.000 0.293 359 I C 0.107 176.237 176.117 0.022 0.000 0.992 359 I CA 0.074 61.389 61.300 0.024 0.000 1.268 359 I CB 1.188 39.211 38.000 0.037 0.000 1.387 359 I HN 0.534 nan 8.210 nan 0.000 0.478 360 C N 8.108 127.411 119.300 0.005 0.000 2.652 360 C HA 0.253 4.713 4.460 -0.000 0.000 0.412 360 C C -1.877 173.107 174.990 -0.009 0.000 1.294 360 C CA -0.803 58.205 59.018 -0.016 0.000 2.127 360 C CB -0.209 27.508 27.740 -0.038 0.000 2.691 360 C HN 0.556 nan 8.230 nan 0.000 0.615 361 P HA 0.128 nan 4.420 nan 0.000 0.262 361 P C -0.778 176.495 177.300 -0.046 0.000 1.199 361 P CA 0.441 63.515 63.100 -0.043 0.000 0.763 361 P CB 0.330 31.767 31.700 -0.440 0.000 0.790 362 I N 4.427 125.057 120.570 0.101 0.000 2.474 362 I HA 0.459 4.629 4.170 -0.000 0.000 0.294 362 I C -1.514 174.630 176.117 0.046 0.000 1.005 362 I CA -1.373 59.903 61.300 -0.040 0.000 1.113 362 I CB 1.779 39.686 38.000 -0.154 0.000 1.289 362 I HN 0.084 nan 8.210 nan 0.000 0.436 363 L N 8.102 129.284 121.223 -0.069 0.000 2.276 363 L HA 0.576 4.916 4.340 -0.000 0.000 0.286 363 L C -1.735 175.079 176.870 -0.094 0.000 1.024 363 L CA 0.090 54.943 54.840 0.022 0.000 0.826 363 L CB 0.414 42.491 42.059 0.030 0.000 1.211 363 L HN 0.571 nan 8.230 nan 0.000 0.422 364 F N 3.911 123.881 119.950 0.034 0.000 2.391 364 F HA 0.336 4.863 4.527 -0.000 0.000 0.359 364 F C 0.426 176.222 175.800 -0.008 0.000 1.122 364 F CA -0.395 57.608 58.000 0.004 0.000 1.120 364 F CB 1.201 40.195 39.000 -0.010 0.000 1.142 364 F HN 0.558 nan 8.300 nan 0.000 0.483 365 D N 2.807 123.335 120.400 0.213 0.000 2.384 365 D HA 0.312 4.952 4.640 -0.000 0.000 0.250 365 D C -0.348 176.018 176.300 0.109 0.000 1.029 365 D CA -0.342 53.726 54.000 0.113 0.000 0.990 365 D CB 0.896 41.733 40.800 0.062 0.000 1.175 365 D HN 0.258 nan 8.370 nan 0.000 0.532 366 K N -0.014 120.418 120.400 0.053 0.000 3.117 366 K HA -0.078 4.242 4.320 -0.000 0.000 0.269 366 K C -0.825 175.781 176.600 0.009 0.000 1.098 366 K CA 0.262 56.567 56.287 0.031 0.000 0.785 366 K CB -2.507 30.018 32.500 0.043 0.000 1.242 366 K HN 0.251 nan 8.250 nan 0.000 0.491 367 V N 1.244 121.151 119.914 -0.012 0.000 2.607 367 V HA 0.350 4.470 4.120 -0.000 0.000 0.289 367 V C 1.216 177.262 176.094 -0.080 0.000 1.053 367 V CA 0.077 62.333 62.300 -0.073 0.000 0.996 367 V CB 1.710 33.472 31.823 -0.102 0.000 0.995 367 V HN 0.498 nan 8.190 nan 0.000 0.476 368 T N -0.600 113.902 114.554 -0.087 0.000 2.940 368 T HA 0.311 4.661 4.350 -0.000 0.000 0.288 368 T C 0.936 175.594 174.700 -0.070 0.000 1.045 368 T CA 0.124 62.189 62.100 -0.058 0.000 1.018 368 T CB 1.538 70.395 68.868 -0.017 0.000 1.151 368 T HN 0.743 nan 8.240 nan 0.000 0.529 369 T N -2.438 112.116 114.554 0.001 0.000 3.163 369 T HA 0.010 4.360 4.350 -0.000 0.000 0.260 369 T C 1.026 175.919 174.700 0.322 0.000 1.156 369 T CA 0.920 63.104 62.100 0.140 0.000 1.072 369 T CB -0.473 68.581 68.868 0.310 0.000 0.937 369 T HN 0.679 nan 8.240 nan 0.000 0.528 370 D N 0.387 120.876 120.400 0.149 0.000 2.333 370 D HA 0.136 4.776 4.640 -0.000 0.000 0.208 370 D C 0.503 176.867 176.300 0.107 0.000 0.984 370 D CA 0.119 54.198 54.000 0.131 0.000 0.873 370 D CB -0.180 40.659 40.800 0.065 0.000 0.935 370 D HN 0.419 nan 8.370 nan 0.000 0.521 371 M N 0.104 119.736 119.600 0.053 0.000 2.249 371 M HA 0.323 4.803 4.480 -0.000 0.000 0.351 371 M C 1.428 177.762 176.300 0.056 0.000 1.180 371 M CA -0.397 54.900 55.300 -0.004 0.000 1.127 371 M CB 1.619 34.149 32.600 -0.117 0.000 1.546 371 M HN -0.242 nan 8.290 nan 0.000 0.461 372 R N 0.831 121.363 120.500 0.053 0.000 2.105 372 R HA -0.155 4.185 4.340 -0.000 0.000 0.239 372 R C 1.783 178.118 176.300 0.058 0.000 1.135 372 R CA 1.131 57.299 56.100 0.114 0.000 0.967 372 R CB -0.449 29.888 30.300 0.061 0.000 0.861 372 R HN 0.540 nan 8.270 nan 0.000 0.442 373 L N 0.638 121.819 121.223 -0.069 0.000 2.353 373 L HA -0.056 4.284 4.340 -0.000 0.000 0.220 373 L C 2.012 178.786 176.870 -0.161 0.000 1.133 373 L CA 1.367 56.138 54.840 -0.114 0.000 0.798 373 L CB -0.264 41.677 42.059 -0.198 0.000 0.922 373 L HN 0.109 nan 8.230 nan 0.000 0.445 374 A N -1.980 120.673 122.820 -0.278 0.000 2.119 374 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 374 A C 1.534 178.633 177.584 -0.809 0.000 1.152 374 A CA 1.339 53.010 52.037 -0.610 0.000 0.708 374 A CB -0.600 17.896 19.000 -0.841 0.000 0.805 374 A HN 0.667 nan 8.150 nan 0.000 0.460 375 W N -0.724 120.607 121.300 0.052 0.000 3.772 375 W HA 0.263 4.923 4.660 -0.000 0.000 0.224 375 W C 0.383 177.011 176.519 0.181 0.000 1.009 375 W CA -0.411 56.996 57.345 0.104 0.000 1.889 375 W CB -0.031 29.474 29.460 0.074 0.000 0.909 375 W HN 0.005 nan 8.180 nan 0.000 0.794 376 E N 2.288 122.724 120.200 0.392 0.000 2.413 376 E HA -0.019 4.331 4.350 -0.000 0.000 0.263 376 E C -0.177 176.599 176.600 0.294 0.000 1.015 376 E CA 0.118 56.742 56.400 0.374 0.000 0.916 376 E CB 0.646 30.550 29.700 0.339 0.000 0.947 376 E HN 0.024 nan 8.360 nan 0.000 0.440 377 E N 4.518 124.906 120.200 0.312 0.000 2.104 377 E HA 0.032 4.382 4.350 -0.000 0.000 0.278 377 E C -1.893 174.901 176.600 0.322 0.000 1.127 377 E CA -1.784 54.722 56.400 0.177 0.000 0.897 377 E CB 0.635 30.312 29.700 -0.038 0.000 1.043 377 E HN 0.251 nan 8.360 nan 0.000 0.410 378 P HA -0.075 nan 4.420 nan 0.000 0.212 378 P C -0.216 177.345 177.300 0.434 0.000 1.180 378 P CA 0.580 63.820 63.100 0.233 0.000 0.906 378 P CB 0.110 31.858 31.700 0.080 0.000 0.782 379 F N -1.817 118.187 119.950 0.090 0.000 2.969 379 F HA -0.035 4.492 4.527 -0.000 0.000 0.326 379 F C 0.352 176.190 175.800 0.062 0.000 0.933 379 F CA 0.887 58.937 58.000 0.083 0.000 1.229 379 F CB -1.499 37.593 39.000 0.154 0.000 1.320 379 F HN 0.123 nan 8.300 nan 0.000 0.657 380 G N -0.072 108.761 108.800 0.056 0.000 2.677 380 G HA2 0.606 4.566 3.960 -0.000 0.000 0.291 380 G HA3 0.606 4.566 3.960 -0.000 0.000 0.291 380 G C -2.975 171.928 174.900 0.005 0.000 1.435 380 G CA -0.905 44.212 45.100 0.027 0.000 0.826 380 G HN -0.141 nan 8.290 nan 0.000 0.491 381 P HA 0.168 nan 4.420 nan 0.000 0.235 381 P C -0.430 176.990 177.300 0.199 0.000 1.670 381 P CA 0.139 63.345 63.100 0.177 0.000 1.017 381 P CB -0.047 31.822 31.700 0.282 0.000 1.945 382 V N 2.920 122.855 119.914 0.036 0.000 2.409 382 V HA 0.277 4.397 4.120 -0.000 0.000 0.290 382 V C -0.113 175.967 176.094 -0.022 0.000 1.017 382 V CA -0.841 61.513 62.300 0.090 0.000 0.841 382 V CB 2.097 34.001 31.823 0.135 0.000 1.003 382 V HN 0.098 nan 8.190 nan 0.000 0.426 383 L N 8.991 130.213 121.223 -0.000 0.000 2.294 383 L HA 0.742 5.082 4.340 -0.000 0.000 0.283 383 L C -2.469 174.442 176.870 0.069 0.000 1.015 383 L CA -1.730 53.071 54.840 -0.065 0.000 0.831 383 L CB 1.908 43.852 42.059 -0.190 0.000 1.217 383 L HN 0.389 nan 8.230 nan 0.000 0.420 384 P HA 0.320 nan 4.420 nan 0.000 0.286 384 P C -1.209 176.094 177.300 0.005 0.000 1.261 384 P CA -0.433 62.698 63.100 0.051 0.000 0.821 384 P CB 1.830 33.504 31.700 -0.043 0.000 1.013 385 I N 3.820 124.402 120.570 0.020 0.000 2.410 385 I HA 0.395 4.565 4.170 -0.000 0.000 0.286 385 I C 0.444 176.546 176.117 -0.025 0.000 1.009 385 I CA -0.888 60.410 61.300 -0.004 0.000 1.111 385 I CB 0.938 38.948 38.000 0.016 0.000 1.262 385 I HN 0.254 nan 8.210 nan 0.000 0.443 386 I N 6.106 126.647 120.570 -0.049 0.000 2.354 386 I HA 0.400 4.570 4.170 -0.000 0.000 0.292 386 I C 0.391 176.488 176.117 -0.033 0.000 0.989 386 I CA -0.707 60.559 61.300 -0.058 0.000 1.188 386 I CB 1.228 39.166 38.000 -0.104 0.000 1.342 386 I HN 0.378 nan 8.210 nan 0.000 0.457 387 R N 5.278 125.766 120.500 -0.020 0.000 2.297 387 R HA 0.592 4.932 4.340 -0.000 0.000 0.308 387 R C -0.554 175.744 176.300 -0.004 0.000 1.029 387 R CA -0.552 55.543 56.100 -0.008 0.000 0.929 387 R CB 1.758 32.057 30.300 -0.002 0.000 1.046 387 R HN 0.562 nan 8.270 nan 0.000 0.461 388 V N -0.956 118.959 119.914 0.002 0.000 3.046 388 V HA 0.551 4.671 4.120 -0.000 0.000 0.316 388 V C 0.630 176.731 176.094 0.012 0.000 1.104 388 V CA -0.610 61.695 62.300 0.009 0.000 1.006 388 V CB 2.063 33.893 31.823 0.011 0.000 1.058 388 V HN 0.914 nan 8.190 nan 0.000 0.440 389 T N -1.653 112.910 114.554 0.015 0.000 3.044 389 T HA 0.479 4.829 4.350 -0.000 0.000 0.260 389 T C 0.420 175.131 174.700 0.018 0.000 1.019 389 T CA 0.441 62.550 62.100 0.016 0.000 0.921 389 T CB -0.660 68.217 68.868 0.015 0.000 1.053 389 T HN 1.806 nan 8.240 nan 0.000 0.533 390 S N -0.992 114.720 115.700 0.019 0.000 2.586 390 S HA 0.433 4.903 4.470 -0.000 0.000 0.277 390 S C 0.464 175.077 174.600 0.022 0.000 1.131 390 S CA -0.476 57.737 58.200 0.021 0.000 0.848 390 S CB 1.183 64.395 63.200 0.020 0.000 1.091 390 S HN -0.136 nan 8.310 nan 0.000 0.453 391 V N 1.665 121.592 119.914 0.023 0.000 2.332 391 V HA -0.170 3.950 4.120 -0.000 0.000 0.248 391 V C 2.511 178.619 176.094 0.022 0.000 1.055 391 V CA 2.654 64.968 62.300 0.023 0.000 1.038 391 V CB -1.187 30.649 31.823 0.021 0.000 0.651 391 V HN 0.948 nan 8.190 nan 0.000 0.450 392 E N 0.071 120.284 120.200 0.022 0.000 2.097 392 E HA -0.268 4.082 4.350 -0.000 0.000 0.196 392 E C 2.178 178.795 176.600 0.028 0.000 1.000 392 E CA 1.737 58.151 56.400 0.023 0.000 0.804 392 E CB -0.312 29.400 29.700 0.021 0.000 0.740 392 E HN 0.773 nan 8.360 nan 0.000 0.454 393 E N 0.264 120.481 120.200 0.028 0.000 2.051 393 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 393 E C 2.021 178.643 176.600 0.037 0.000 0.991 393 E CA 1.088 57.508 56.400 0.033 0.000 0.799 393 E CB -0.170 29.547 29.700 0.029 0.000 0.748 393 E HN 0.237 nan 8.360 nan 0.000 0.449 394 A N 1.526 124.364 122.820 0.030 0.000 1.948 394 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 394 A C 2.159 179.765 177.584 0.036 0.000 1.177 394 A CA 1.557 53.611 52.037 0.028 0.000 0.636 394 A CB -0.617 18.398 19.000 0.026 0.000 0.815 394 A HN 0.384 nan 8.150 nan 0.000 0.449 395 I N -0.141 120.450 120.570 0.034 0.000 2.179 395 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 395 I C 2.369 178.517 176.117 0.052 0.000 1.088 395 I CA 1.695 63.016 61.300 0.035 0.000 1.357 395 I CB -1.712 36.303 38.000 0.025 0.000 1.051 395 I HN 0.483 nan 8.210 nan 0.000 0.409 396 E N 1.146 121.379 120.200 0.056 0.000 2.038 396 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 396 E C 2.357 179.030 176.600 0.122 0.000 1.000 396 E CA 1.346 57.790 56.400 0.074 0.000 0.803 396 E CB -0.172 29.567 29.700 0.065 0.000 0.750 396 E HN 0.437 nan 8.360 nan 0.000 0.448 397 I N 0.837 121.484 120.570 0.128 0.000 2.208 397 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 397 I C 2.713 178.947 176.117 0.195 0.000 1.097 397 I CA 0.806 62.221 61.300 0.191 0.000 1.363 397 I CB -0.321 37.724 38.000 0.075 0.000 1.051 397 I HN 0.081 nan 8.210 nan 0.000 0.413 398 S N 1.137 116.905 115.700 0.113 0.000 2.348 398 S HA -0.183 4.287 4.470 -0.000 0.000 0.221 398 S C 1.826 176.514 174.600 0.147 0.000 1.033 398 S CA 1.836 60.100 58.200 0.107 0.000 1.010 398 S CB -0.244 62.995 63.200 0.064 0.000 0.891 398 S HN 0.420 nan 8.310 nan 0.000 0.442 399 N N 1.127 119.897 118.700 0.116 0.000 2.396 399 N HA -0.027 4.712 4.740 -0.000 0.000 0.180 399 N C 1.524 177.101 175.510 0.110 0.000 1.028 399 N CA 0.722 53.830 53.050 0.096 0.000 0.893 399 N CB -0.438 38.082 38.487 0.055 0.000 0.967 399 N HN 0.353 nan 8.380 nan 0.000 0.440 400 K N 1.450 121.948 120.400 0.163 0.000 2.211 400 K HA -0.014 4.306 4.320 -0.000 0.000 0.204 400 K C 0.653 177.283 176.600 0.051 0.000 1.047 400 K CA 0.307 56.656 56.287 0.103 0.000 0.935 400 K CB -0.405 32.216 32.500 0.202 0.000 0.728 400 K HN 0.043 nan 8.250 nan 0.000 0.452 401 S N 0.669 116.545 115.700 0.293 0.000 2.579 401 S HA -0.026 4.444 4.470 -0.000 0.000 0.275 401 S C 1.012 175.648 174.600 0.060 0.000 1.345 401 S CA -0.071 58.302 58.200 0.288 0.000 1.031 401 S CB 0.529 63.990 63.200 0.436 0.000 0.892 401 S HN 0.470 nan 8.310 nan 0.000 0.529 402 E N 2.199 122.357 120.200 -0.070 0.000 2.478 402 E HA -0.029 4.321 4.350 -0.000 0.000 0.194 402 E C -0.586 175.902 176.600 -0.187 0.000 1.045 402 E CA 0.320 56.603 56.400 -0.195 0.000 0.868 402 E CB -0.108 29.391 29.700 -0.334 0.000 0.885 402 E HN 0.677 nan 8.360 nan 0.000 0.505 403 Y N 0.364 120.711 120.300 0.078 0.000 2.403 403 Y HA 0.538 5.088 4.550 -0.000 0.000 0.323 403 Y C 1.161 177.092 175.900 0.053 0.000 1.226 403 Y CA -0.076 58.064 58.100 0.068 0.000 1.235 403 Y CB 2.045 40.562 38.460 0.094 0.000 1.248 403 Y HN 0.021 nan 8.280 nan 0.000 0.489 404 G N 1.527 110.457 108.800 0.216 0.000 4.836 404 G HA2 0.192 4.152 3.960 -0.000 0.000 0.222 404 G HA3 0.192 4.152 3.960 -0.000 0.000 0.222 404 G C -0.266 174.661 174.900 0.044 0.000 1.332 404 G CA -0.251 44.912 45.100 0.104 0.000 0.606 404 G HN 0.553 nan 8.290 nan 0.000 0.357 405 L N -0.089 121.163 121.223 0.048 0.000 2.004 405 L HA 0.489 4.829 4.340 -0.000 0.000 0.205 405 L C 1.178 178.038 176.870 -0.017 0.000 1.089 405 L CA 1.920 56.744 54.840 -0.025 0.000 0.756 405 L CB -0.222 41.844 42.059 0.011 0.000 0.900 405 L HN 0.414 nan 8.230 nan 0.000 0.440 406 Q N -2.257 117.568 119.800 0.042 0.000 2.615 406 Q HA 0.727 5.067 4.340 -0.000 0.000 0.298 406 Q C -1.647 174.392 176.000 0.065 0.000 1.023 406 Q CA -0.637 55.206 55.803 0.066 0.000 0.768 406 Q CB 2.329 31.154 28.738 0.144 0.000 1.500 406 Q HN 0.324 nan 8.270 nan 0.000 0.441 407 A N 0.372 123.233 122.820 0.069 0.000 2.594 407 A HA 0.781 5.101 4.320 -0.000 0.000 0.295 407 A C -1.393 176.222 177.584 0.052 0.000 1.071 407 A CA -0.513 51.556 52.037 0.052 0.000 0.685 407 A CB 2.105 21.117 19.000 0.020 0.000 1.285 407 A HN 0.433 nan 8.150 nan 0.000 0.405 408 S N 0.131 115.865 115.700 0.056 0.000 2.503 408 S HA 0.777 5.247 4.470 -0.000 0.000 0.301 408 S C -0.768 173.817 174.600 -0.025 0.000 1.087 408 S CA -0.335 57.867 58.200 0.002 0.000 1.042 408 S CB 0.923 64.217 63.200 0.156 0.000 1.043 408 S HN 0.510 nan 8.310 nan 0.000 0.489 409 I N 2.760 123.194 120.570 -0.227 0.000 2.468 409 I HA 0.403 4.573 4.170 -0.000 0.000 0.285 409 I C -1.591 174.351 176.117 -0.292 0.000 1.039 409 I CA -0.434 60.786 61.300 -0.133 0.000 1.074 409 I CB 1.301 39.214 38.000 -0.144 0.000 1.228 409 I HN 0.453 nan 8.210 nan 0.000 0.436 410 F N 4.207 124.160 119.950 0.005 0.000 2.402 410 F HA 0.711 5.238 4.527 -0.000 0.000 0.355 410 F C 0.474 176.288 175.800 0.023 0.000 1.123 410 F CA -0.448 57.564 58.000 0.021 0.000 1.021 410 F CB 1.941 40.955 39.000 0.024 0.000 1.160 410 F HN 0.395 nan 8.300 nan 0.000 0.451 411 T N 1.361 116.006 114.554 0.152 0.000 2.686 411 T HA 0.229 4.579 4.350 -0.000 0.000 0.308 411 T C -0.416 174.353 174.700 0.113 0.000 1.667 411 T CA -0.655 61.515 62.100 0.116 0.000 0.987 411 T CB 1.176 70.088 68.868 0.075 0.000 1.652 411 T HN 0.435 nan 8.240 nan 0.000 0.496 412 N N 0.956 119.721 118.700 0.109 0.000 2.205 412 N HA 0.161 4.901 4.740 -0.000 0.000 0.201 412 N C -0.531 175.063 175.510 0.139 0.000 1.128 412 N CA -0.017 53.106 53.050 0.122 0.000 0.867 412 N CB 0.470 39.015 38.487 0.097 0.000 0.996 412 N HN 0.570 nan 8.380 nan 0.000 0.503 413 D N 0.492 120.965 120.400 0.121 0.000 2.563 413 D HA 0.054 4.694 4.640 -0.000 0.000 0.222 413 D C 0.915 177.311 176.300 0.160 0.000 1.145 413 D CA -0.536 53.540 54.000 0.127 0.000 1.001 413 D CB -0.365 40.486 40.800 0.084 0.000 1.049 413 D HN -0.052 nan 8.370 nan 0.000 0.515 414 F N 3.468 123.456 119.950 0.064 0.000 2.043 414 F HA -0.138 4.389 4.527 -0.000 0.000 0.297 414 F C -0.868 175.021 175.800 0.148 0.000 1.118 414 F CA 1.470 59.531 58.000 0.102 0.000 1.202 414 F CB -0.901 38.157 39.000 0.096 0.000 0.965 414 F HN 0.333 nan 8.300 nan 0.000 0.482 415 P HA -0.228 nan 4.420 nan 0.000 0.216 415 P C 1.450 178.821 177.300 0.118 0.000 1.150 415 P CA 2.013 65.231 63.100 0.196 0.000 0.843 415 P CB -0.234 31.548 31.700 0.137 0.000 0.787 416 R N -0.426 120.124 120.500 0.083 0.000 2.092 416 R HA -0.049 4.291 4.340 -0.000 0.000 0.231 416 R C 2.099 178.401 176.300 0.003 0.000 1.119 416 R CA 1.400 57.527 56.100 0.045 0.000 0.970 416 R CB -0.738 29.587 30.300 0.042 0.000 0.864 416 R HN 0.067 nan 8.270 nan 0.000 0.440 417 A N 0.340 123.129 122.820 -0.053 0.000 1.902 417 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 417 A C 1.942 179.405 177.584 -0.202 0.000 1.181 417 A CA 1.176 53.118 52.037 -0.158 0.000 0.623 417 A CB -0.746 18.087 19.000 -0.279 0.000 0.818 417 A HN 0.397 nan 8.150 nan 0.000 0.443 418 F N 0.537 120.311 119.950 -0.293 0.000 2.134 418 F HA -0.069 4.458 4.527 -0.000 0.000 0.299 418 F C 2.561 178.287 175.800 -0.124 0.000 1.097 418 F CA 1.469 59.330 58.000 -0.232 0.000 1.264 418 F CB -0.580 38.302 39.000 -0.198 0.000 1.001 418 F HN 0.280 nan 8.300 nan 0.000 0.479 419 G N -0.140 108.724 108.800 0.106 0.000 2.418 419 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 419 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 419 G C 1.760 176.664 174.900 0.007 0.000 1.158 419 G CA 1.027 46.162 45.100 0.059 0.000 0.771 419 G HN 0.389 nan 8.290 nan 0.000 0.545 420 I N 1.239 121.795 120.570 -0.024 0.000 2.315 420 I HA -0.103 4.067 4.170 -0.000 0.000 0.248 420 I C 3.247 179.323 176.117 -0.069 0.000 1.117 420 I CA 0.747 62.024 61.300 -0.039 0.000 1.404 420 I CB -0.124 37.850 38.000 -0.043 0.000 1.071 420 I HN 0.238 nan 8.210 nan 0.000 0.419 421 A N 0.750 123.492 122.820 -0.131 0.000 1.883 421 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 421 A C 2.173 179.690 177.584 -0.112 0.000 1.186 421 A CA 1.733 53.664 52.037 -0.177 0.000 0.624 421 A CB -0.634 18.155 19.000 -0.352 0.000 0.822 421 A HN 0.451 nan 8.150 nan 0.000 0.444 422 E N -0.318 119.840 120.200 -0.069 0.000 2.171 422 E HA -0.256 4.094 4.350 -0.000 0.000 0.197 422 E C 2.090 178.676 176.600 -0.023 0.000 0.997 422 E CA 1.469 57.853 56.400 -0.027 0.000 0.810 422 E CB -0.218 29.491 29.700 0.015 0.000 0.738 422 E HN 0.768 nan 8.360 nan 0.000 0.467 423 Q N 0.074 119.861 119.800 -0.021 0.000 2.389 423 Q HA 0.080 4.420 4.340 -0.000 0.000 0.204 423 Q C 0.467 176.460 176.000 -0.012 0.000 0.944 423 Q CA 0.128 55.925 55.803 -0.011 0.000 0.908 423 Q CB 0.270 29.006 28.738 -0.004 0.000 1.002 423 Q HN 0.249 nan 8.270 nan 0.000 0.493 424 L N 1.970 123.177 121.223 -0.025 0.000 2.367 424 L HA 0.086 4.426 4.340 -0.000 0.000 0.275 424 L C 0.132 176.993 176.870 -0.015 0.000 1.129 424 L CA 0.077 54.908 54.840 -0.016 0.000 0.839 424 L CB 0.624 42.666 42.059 -0.029 0.000 1.133 424 L HN 0.069 nan 8.230 nan 0.000 0.453 425 E N 3.515 123.717 120.200 0.002 0.000 1.979 425 E HA 0.210 4.560 4.350 -0.000 0.000 0.285 425 E C -0.444 176.158 176.600 0.003 0.000 1.188 425 E CA -0.210 56.191 56.400 0.001 0.000 1.214 425 E CB 0.337 30.045 29.700 0.012 0.000 1.210 425 E HN 0.439 nan 8.360 nan 0.000 0.477 426 V N -2.563 117.340 119.914 -0.018 0.000 3.165 426 V HA 0.712 4.831 4.120 -0.000 0.000 0.309 426 V C 0.819 176.877 176.094 -0.061 0.000 1.267 426 V CA -0.461 61.824 62.300 -0.026 0.000 1.067 426 V CB 1.228 33.043 31.823 -0.013 0.000 1.082 426 V HN 0.257 nan 8.190 nan 0.000 0.451 427 G N -0.182 108.567 108.800 -0.085 0.000 2.437 427 G HA2 0.366 4.326 3.960 -0.000 0.000 0.212 427 G HA3 0.366 4.326 3.960 -0.000 0.000 0.212 427 G C 0.472 175.301 174.900 -0.118 0.000 1.174 427 G CA 0.974 46.000 45.100 -0.122 0.000 0.811 427 G HN 0.890 nan 8.290 nan 0.000 0.537 428 T N -0.003 114.499 114.554 -0.087 0.000 2.876 428 T HA 0.572 4.922 4.350 -0.000 0.000 0.289 428 T C -1.183 173.465 174.700 -0.087 0.000 1.014 428 T CA -0.356 61.680 62.100 -0.108 0.000 0.986 428 T CB 2.791 71.627 68.868 -0.053 0.000 1.021 428 T HN -0.047 nan 8.240 nan 0.000 0.458 429 V N 3.303 123.097 119.914 -0.200 0.000 2.444 429 V HA 0.396 4.516 4.120 -0.000 0.000 0.294 429 V C -0.870 175.058 176.094 -0.277 0.000 1.022 429 V CA -0.860 61.336 62.300 -0.174 0.000 0.850 429 V CB 1.251 32.932 31.823 -0.237 0.000 0.992 429 V HN 0.870 nan 8.190 nan 0.000 0.426 430 H N 4.020 122.996 119.070 -0.157 0.000 2.458 430 H HA 0.613 5.169 4.556 -0.000 0.000 0.330 430 H C -0.273 174.891 175.328 -0.273 0.000 1.111 430 H CA -0.363 55.587 56.048 -0.163 0.000 1.245 430 H CB 1.421 31.125 29.762 -0.096 0.000 1.456 430 H HN 0.516 nan 8.280 nan 0.000 0.488 431 I N 2.931 123.395 120.570 -0.176 0.000 2.336 431 I HA 0.081 4.251 4.170 -0.000 0.000 0.292 431 I C -0.062 175.894 176.117 -0.268 0.000 0.991 431 I CA -0.661 60.480 61.300 -0.265 0.000 1.227 431 I CB 0.878 38.740 38.000 -0.230 0.000 1.366 431 I HN 0.728 nan 8.210 nan 0.000 0.466 432 N N 4.265 122.631 118.700 -0.557 0.000 2.716 432 N HA -0.217 4.523 4.740 -0.000 0.000 0.250 432 N C -0.855 174.508 175.510 -0.246 0.000 1.033 432 N CA 0.850 53.620 53.050 -0.467 0.000 0.727 432 N CB -1.107 37.357 38.487 -0.038 0.000 0.950 432 N HN 0.657 nan 8.380 nan 0.000 0.541 433 N N -0.294 118.157 118.700 -0.415 0.000 2.710 433 N HA 0.185 4.925 4.740 -0.000 0.000 0.257 433 N C -0.626 174.886 175.510 0.002 0.000 1.327 433 N CA -0.656 52.373 53.050 -0.034 0.000 0.861 433 N CB 1.591 40.103 38.487 0.042 0.000 1.532 433 N HN 0.225 nan 8.380 nan 0.000 0.499 434 K N -0.749 119.703 120.400 0.087 0.000 2.168 434 K HA 0.397 4.717 4.320 -0.000 0.000 0.258 434 K C 0.178 176.654 176.600 -0.207 0.000 1.010 434 K CA -0.407 55.917 56.287 0.062 0.000 0.929 434 K CB 0.246 32.782 32.500 0.059 0.000 0.998 434 K HN 0.519 nan 8.250 nan 0.000 0.479 435 T N 0.006 114.458 114.554 -0.170 0.000 2.860 435 T HA 0.200 4.550 4.350 -0.000 0.000 0.299 435 T C -0.261 174.251 174.700 -0.313 0.000 1.045 435 T CA -0.510 61.397 62.100 -0.323 0.000 1.071 435 T CB 0.493 69.344 68.868 -0.029 0.000 0.985 435 T HN 0.833 nan 8.240 nan 0.000 0.537 436 Q N -0.497 119.122 119.800 -0.301 0.000 2.791 436 Q HA 0.301 4.641 4.340 -0.000 0.000 0.280 436 Q C 0.266 176.310 176.000 0.073 0.000 0.928 436 Q CA -1.160 54.578 55.803 -0.108 0.000 0.819 436 Q CB 0.960 29.603 28.738 -0.158 0.000 1.552 436 Q HN 0.552 nan 8.270 nan 0.000 0.410 437 R N 1.007 121.489 120.500 -0.030 0.000 2.189 437 R HA 0.059 4.399 4.340 -0.000 0.000 0.218 437 R C 0.518 176.812 176.300 -0.010 0.000 1.074 437 R CA 1.027 57.069 56.100 -0.097 0.000 0.991 437 R CB -0.567 29.343 30.300 -0.651 0.000 0.883 437 R HN 0.884 nan 8.270 nan 0.000 0.457 438 G N 1.615 110.388 108.800 -0.046 0.000 2.945 438 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.315 438 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.315 438 G C -0.308 174.481 174.900 -0.185 0.000 0.237 438 G CA 1.242 46.298 45.100 -0.072 0.000 1.217 438 G HN 0.413 nan 8.290 nan 0.000 0.242 439 T N 1.899 116.246 114.554 -0.346 0.000 2.779 439 T HA -0.150 4.200 4.350 -0.000 0.000 0.479 439 T C 0.760 175.204 174.700 -0.426 0.000 0.792 439 T CA 0.488 62.222 62.100 -0.610 0.000 2.536 439 T CB -0.641 67.382 68.868 -1.408 0.000 1.697 439 T HN 0.797 nan 8.240 nan 0.000 0.590 440 D N 1.786 121.992 120.400 -0.324 0.000 2.384 440 D HA -0.106 4.534 4.640 -0.000 0.000 0.222 440 D C 1.882 178.113 176.300 -0.116 0.000 0.976 440 D CA 0.993 54.870 54.000 -0.205 0.000 0.915 440 D CB 0.017 40.680 40.800 -0.228 0.000 0.896 440 D HN 0.802 nan 8.370 nan 0.000 0.523 441 N N 0.287 118.876 118.700 -0.186 0.000 2.424 441 N HA -0.108 4.632 4.740 -0.000 0.000 0.178 441 N C 0.796 176.545 175.510 0.398 0.000 1.060 441 N CA -0.025 53.057 53.050 0.053 0.000 0.901 441 N CB -0.400 38.080 38.487 -0.012 0.000 0.979 441 N HN 0.180 nan 8.380 nan 0.000 0.451 442 F N 2.764 122.778 119.950 0.106 0.000 2.459 442 F HA 0.208 4.735 4.527 -0.000 0.000 0.346 442 F C -1.511 174.381 175.800 0.152 0.000 1.128 442 F CA -2.124 55.957 58.000 0.135 0.000 1.268 442 F CB 0.569 39.609 39.000 0.067 0.000 1.161 442 F HN -0.153 nan 8.300 nan 0.000 0.583 443 P HA 0.031 nan 4.420 nan 0.000 0.275 443 P C -1.170 176.147 177.300 0.029 0.000 1.227 443 P CA 0.067 63.014 63.100 -0.254 0.000 0.781 443 P CB 0.894 32.114 31.700 -0.799 0.000 0.906 444 F N 5.577 125.461 119.950 -0.111 0.000 2.499 444 F HA 0.595 5.122 4.527 -0.000 0.000 0.333 444 F C -1.092 174.681 175.800 -0.045 0.000 1.138 444 F CA -0.833 57.147 58.000 -0.034 0.000 0.945 444 F CB 0.936 39.943 39.000 0.011 0.000 1.181 444 F HN 0.267 nan 8.300 nan 0.000 0.435 445 L N 3.530 124.376 121.223 -0.628 0.000 2.622 445 L HA 1.029 5.369 4.340 -0.000 0.000 0.258 445 L C -1.145 175.451 176.870 -0.456 0.000 0.996 445 L CA -1.034 53.507 54.840 -0.498 0.000 0.858 445 L CB 1.864 43.775 42.059 -0.246 0.000 1.449 445 L HN 0.738 nan 8.230 nan 0.000 0.411 446 G N 0.209 108.825 108.800 -0.306 0.000 2.448 446 G HA2 0.803 4.763 3.960 -0.000 0.000 0.324 446 G HA3 0.803 4.763 3.960 -0.000 0.000 0.324 446 G C -0.903 173.945 174.900 -0.087 0.000 1.203 446 G CA -0.241 44.753 45.100 -0.176 0.000 0.954 446 G HN 1.044 nan 8.290 nan 0.000 0.480 447 A N 1.054 123.846 122.820 -0.046 0.000 2.261 447 A HA 0.880 5.200 4.320 -0.000 0.000 0.323 447 A C 0.862 178.446 177.584 -0.000 0.000 1.107 447 A CA -0.035 51.986 52.037 -0.026 0.000 0.883 447 A CB 0.542 19.529 19.000 -0.022 0.000 1.251 447 A HN 0.948 nan 8.150 nan 0.000 0.502 448 K N -0.995 119.401 120.400 -0.007 0.000 2.004 448 K HA -0.232 4.088 4.320 -0.000 0.000 0.116 448 K C 0.326 176.923 176.600 -0.006 0.000 1.340 448 K CA 2.233 58.513 56.287 -0.012 0.000 0.509 448 K CB -0.665 31.828 32.500 -0.011 0.000 0.538 448 K HN 0.665 nan 8.250 nan 0.000 0.955 449 K N 0.989 121.379 120.400 -0.016 0.000 2.551 449 K HA 0.123 4.443 4.320 -0.000 0.000 0.204 449 K C 0.549 177.213 176.600 0.107 0.000 1.033 449 K CA 0.289 56.575 56.287 -0.003 0.000 1.187 449 K CB 0.275 32.717 32.500 -0.096 0.000 0.900 449 K HN 0.236 nan 8.250 nan 0.000 0.499 450 S N 0.265 116.041 115.700 0.128 0.000 2.556 450 S HA 0.160 4.630 4.470 -0.000 0.000 0.216 450 S C 0.567 175.212 174.600 0.074 0.000 0.970 450 S CA 0.056 58.353 58.200 0.162 0.000 0.912 450 S CB 0.820 64.097 63.200 0.129 0.000 0.790 450 S HN 0.600 nan 8.310 nan 0.000 0.504 451 G N 0.169 108.998 108.800 0.048 0.000 2.324 451 G HA2 0.542 4.502 3.960 -0.000 0.000 0.293 451 G HA3 0.542 4.502 3.960 -0.000 0.000 0.293 451 G C -2.160 172.750 174.900 0.016 0.000 1.297 451 G CA -0.110 45.011 45.100 0.034 0.000 0.853 451 G HN 0.446 nan 8.290 nan 0.000 0.535 452 A N -0.994 121.841 122.820 0.025 0.000 2.465 452 A HA 1.134 5.454 4.320 -0.000 0.000 0.292 452 A C 0.424 178.029 177.584 0.036 0.000 1.041 452 A CA 0.840 52.886 52.037 0.016 0.000 0.718 452 A CB 1.215 20.219 19.000 0.007 0.000 1.266 452 A HN 2.901 nan 8.150 nan 0.000 0.403 453 G N 0.183 109.002 108.800 0.032 0.000 2.707 453 G HA2 0.142 4.102 3.960 -0.000 0.000 0.686 453 G HA3 0.142 4.102 3.960 -0.000 0.000 0.686 453 G C -0.781 174.150 174.900 0.052 0.000 1.315 453 G CA -0.352 44.790 45.100 0.071 0.000 0.832 453 G HN 1.327 nan 8.290 nan 0.000 0.573 454 I N 1.543 122.166 120.570 0.088 0.000 2.389 454 I HA 0.327 4.497 4.170 -0.000 0.000 0.288 454 I C 0.760 176.971 176.117 0.156 0.000 0.999 454 I CA -0.621 60.704 61.300 0.042 0.000 1.129 454 I CB 1.606 39.595 38.000 -0.018 0.000 1.288 454 I HN 0.615 nan 8.210 nan 0.000 0.444 455 Q N 3.400 123.295 119.800 0.157 0.000 2.239 455 Q HA 0.759 5.099 4.340 -0.000 0.000 0.193 455 Q C -0.066 176.128 176.000 0.323 0.000 1.004 455 Q CA -0.767 55.201 55.803 0.275 0.000 1.040 455 Q CB 1.771 30.723 28.738 0.357 0.000 1.149 455 Q HN 0.859 nan 8.270 nan 0.000 0.535 456 G N -1.130 107.870 108.800 0.333 0.000 3.055 456 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.685 456 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.685 456 G C 0.233 175.340 174.900 0.345 0.000 1.212 456 G CA -0.476 44.847 45.100 0.373 0.000 0.822 456 G HN 0.391 nan 8.290 nan 0.000 0.610 457 V N 2.846 122.892 119.914 0.221 0.000 2.240 457 V HA -0.386 3.734 4.120 -0.000 0.000 0.257 457 V C 3.067 179.244 176.094 0.139 0.000 1.067 457 V CA 3.301 65.716 62.300 0.193 0.000 1.067 457 V CB -0.778 31.222 31.823 0.295 0.000 0.683 457 V HN 1.007 nan 8.190 nan 0.000 0.461 458 K N -1.120 119.324 120.400 0.074 0.000 2.059 458 K HA -0.248 4.072 4.320 -0.000 0.000 0.212 458 K C 2.112 178.584 176.600 -0.214 0.000 1.050 458 K CA 2.493 58.691 56.287 -0.149 0.000 0.927 458 K CB -0.369 31.914 32.500 -0.361 0.000 0.714 458 K HN 0.635 nan 8.250 nan 0.000 0.447 459 Y N 0.251 120.613 120.300 0.103 0.000 2.314 459 Y HA -0.087 4.463 4.550 -0.000 0.000 0.293 459 Y C 2.608 178.562 175.900 0.090 0.000 1.129 459 Y CA 1.008 59.164 58.100 0.094 0.000 1.201 459 Y CB -0.222 38.301 38.460 0.104 0.000 0.999 459 Y HN 0.055 nan 8.280 nan 0.000 0.541 460 S N 0.256 116.088 115.700 0.219 0.000 2.368 460 S HA -0.134 4.336 4.470 -0.000 0.000 0.224 460 S C 2.024 176.656 174.600 0.055 0.000 1.029 460 S CA 1.274 59.558 58.200 0.139 0.000 0.988 460 S CB -0.449 62.824 63.200 0.121 0.000 0.838 460 S HN 0.366 nan 8.310 nan 0.000 0.462 461 I N 1.395 121.991 120.570 0.043 0.000 2.179 461 I HA -0.147 4.023 4.170 -0.000 0.000 0.242 461 I C 2.790 178.915 176.117 0.014 0.000 1.088 461 I CA 1.117 62.425 61.300 0.014 0.000 1.357 461 I CB -0.323 37.684 38.000 0.010 0.000 1.051 461 I HN 0.253 nan 8.210 nan 0.000 0.409 462 E N 1.104 121.318 120.200 0.024 0.000 2.085 462 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 462 E C 2.277 178.923 176.600 0.077 0.000 0.994 462 E CA 1.679 58.103 56.400 0.039 0.000 0.801 462 E CB -0.049 29.674 29.700 0.038 0.000 0.743 462 E HN 0.492 nan 8.360 nan 0.000 0.453 463 A N 0.543 123.429 122.820 0.109 0.000 1.933 463 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 463 A C 1.940 179.595 177.584 0.117 0.000 1.175 463 A CA 1.205 53.347 52.037 0.174 0.000 0.628 463 A CB -0.288 18.860 19.000 0.248 0.000 0.814 463 A HN 0.205 nan 8.150 nan 0.000 0.444 464 M N 1.173 120.703 119.600 -0.118 0.000 2.853 464 M HA 0.127 4.607 4.480 -0.000 0.000 0.274 464 M C -0.416 175.826 176.300 -0.098 0.000 1.289 464 M CA 0.151 55.248 55.300 -0.337 0.000 1.031 464 M CB -0.130 32.120 32.600 -0.585 0.000 1.352 464 M HN 0.461 nan 8.290 nan 0.000 0.485 465 T N -4.246 110.314 114.554 0.010 0.000 2.900 465 T HA 0.572 4.922 4.350 -0.000 0.000 0.303 465 T C -0.385 174.355 174.700 0.066 0.000 1.142 465 T CA -0.774 61.349 62.100 0.039 0.000 1.007 465 T CB 2.677 71.571 68.868 0.043 0.000 1.156 465 T HN 0.043 nan 8.240 nan 0.000 0.490 466 T N -0.182 114.410 114.554 0.062 0.000 2.819 466 T HA 0.771 5.121 4.350 -0.000 0.000 0.271 466 T C -1.160 173.569 174.700 0.049 0.000 0.986 466 T CA -0.615 61.522 62.100 0.061 0.000 0.989 466 T CB 1.501 70.404 68.868 0.058 0.000 1.396 466 T HN 0.659 nan 8.240 nan 0.000 0.597 467 V N 1.580 121.519 119.914 0.041 0.000 2.789 467 V HA 0.736 4.856 4.120 -0.000 0.000 0.311 467 V C -1.161 174.951 176.094 0.030 0.000 1.073 467 V CA -0.773 61.547 62.300 0.034 0.000 0.921 467 V CB 2.132 33.972 31.823 0.028 0.000 1.009 467 V HN 0.893 nan 8.190 nan 0.000 0.426 468 K N 2.803 123.222 120.400 0.031 0.000 2.413 468 K HA 0.627 4.947 4.320 -0.000 0.000 0.257 468 K C -0.850 175.768 176.600 0.030 0.000 0.946 468 K CA -0.003 56.302 56.287 0.029 0.000 0.823 468 K CB 1.789 34.307 32.500 0.031 0.000 1.109 468 K HN 0.620 nan 8.250 nan 0.000 0.427 469 S N 3.684 119.399 115.700 0.026 0.000 2.449 469 S HA 0.569 5.039 4.470 -0.000 0.000 0.310 469 S C -1.155 173.468 174.600 0.039 0.000 1.096 469 S CA -0.623 57.593 58.200 0.027 0.000 1.095 469 S CB 0.766 63.973 63.200 0.012 0.000 1.007 469 S HN 0.350 nan 8.310 nan 0.000 0.474 470 V N 6.182 126.133 119.914 0.062 0.000 2.357 470 V HA 0.507 4.627 4.120 -0.000 0.000 0.284 470 V C -0.390 175.785 176.094 0.134 0.000 1.018 470 V CA -0.571 61.789 62.300 0.099 0.000 0.841 470 V CB 1.459 33.352 31.823 0.117 0.000 0.991 470 V HN 0.757 nan 8.190 nan 0.000 0.437 471 V N 6.483 126.467 119.914 0.116 0.000 2.581 471 V HA 0.753 4.873 4.120 -0.000 0.000 0.303 471 V C -0.419 175.778 176.094 0.172 0.000 1.041 471 V CA -0.545 61.792 62.300 0.063 0.000 0.907 471 V CB 1.436 33.259 31.823 -0.000 0.000 0.994 471 V HN 0.845 nan 8.190 nan 0.000 0.442 472 F N 0.794 120.745 119.950 0.000 0.000 2.779 472 F HA 0.797 5.324 4.527 -0.000 0.000 0.316 472 F C -1.509 174.293 175.800 0.003 0.000 1.164 472 F CA -1.189 56.812 58.000 0.002 0.000 0.924 472 F CB 1.434 40.435 39.000 0.002 0.000 1.348 472 F HN 0.330 nan 8.300 nan 0.000 0.467 473 D N 2.058 122.557 120.400 0.165 0.000 2.192 473 D HA 0.435 5.075 4.640 -0.000 0.000 0.246 473 D C -0.208 176.207 176.300 0.192 0.000 1.042 473 D CA -0.178 53.849 54.000 0.045 0.000 0.847 473 D CB 2.032 42.864 40.800 0.053 0.000 1.186 473 D HN 0.426 nan 8.370 nan 0.000 0.461 474 I N 2.096 122.708 120.570 0.070 0.000 2.496 474 I HA 0.077 4.247 4.170 -0.000 0.000 0.285 474 I C 1.126 177.301 176.117 0.095 0.000 1.080 474 I CA -0.218 61.164 61.300 0.137 0.000 1.404 474 I CB 0.118 38.153 38.000 0.059 0.000 1.403 474 I HN 0.070 nan 8.210 nan 0.000 0.539 475 K N 0.000 120.459 120.400 0.099 0.000 2.780 475 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 475 K CA 0.000 56.324 56.287 0.062 0.000 0.838 475 K CB 0.000 32.532 32.500 0.054 0.000 1.064 475 K HN 0.000 nan 8.250 nan 0.000 0.543