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 1jpr_1_B DATA FIRST_RESID 1 DATA SEQUENCE AYTTFSQTKN DQLKEPMFFG QPVNVARYDQ QKYDIFEKLI EKQLSFFWRP DATA SEQUENCE EEVDVSRDRI DYQALPEHEK HIFISNLKYQ TLLDSIQGRS PNVALLPLIS DATA SEQUENCE IPELETWVET WAFSETIHSR SYTHIIRNIV NDPSVVFDDI VTNEQIQKRA DATA SEQUENCE EGISSYYDEL IEMTSYWHLL GEGTHTVNGK TVTVSLRELK KKLYLCLMSV DATA SEQUENCE NALEAIRFYV SFACSFAFAE RELMEGNAKI IRLIARDEAL HLTGTQHMLN DATA SEQUENCE LLRSGADDPE MAEIAEECKQ ECYDLFVQAA QQEKDWADYL FRDGSMIGLN DATA SEQUENCE KDILCQYVEY ITNIRMQAVG LDLPFQTRSN PIPWINTWLV S 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.457 177.584 -0.212 0.000 1.274 1 A CA 0.000 51.963 52.037 -0.123 0.000 0.836 1 A CB 0.000 18.917 19.000 -0.138 0.000 0.831 2 Y N 1.054 121.052 120.300 -0.503 0.000 2.301 2 Y HA 0.646 5.196 4.550 0.001 0.000 0.325 2 Y C 0.337 176.085 175.900 -0.254 0.000 1.203 2 Y CA 0.874 58.637 58.100 -0.562 0.000 1.255 2 Y CB 1.112 39.067 38.460 -0.842 0.000 1.232 2 Y HN 0.201 nan 8.280 nan 0.000 0.501 3 T N 2.666 116.562 114.554 -1.097 0.000 2.912 3 T HA 0.227 4.578 4.350 0.001 0.000 0.299 3 T C 0.578 174.751 174.700 -0.878 0.000 1.052 3 T CA -0.027 61.642 62.100 -0.718 0.000 0.996 3 T CB 0.999 69.662 68.868 -0.342 0.000 1.070 3 T HN 0.809 nan 8.240 nan 0.000 0.465 4 T N 1.234 115.581 114.554 -0.345 0.000 3.085 4 T HA 0.214 4.564 4.350 0.001 0.000 0.263 4 T C 0.181 174.892 174.700 0.020 0.000 1.127 4 T CA 0.322 62.368 62.100 -0.090 0.000 1.103 4 T CB -0.332 68.579 68.868 0.070 0.000 0.921 4 T HN 0.452 nan 8.240 nan 0.000 0.510 5 F N 2.765 122.609 119.950 -0.177 0.000 3.287 5 F HA 0.375 4.902 4.527 0.001 0.000 0.379 5 F C -0.355 175.367 175.800 -0.130 0.000 1.268 5 F CA -1.300 56.625 58.000 -0.125 0.000 1.220 5 F CB 1.067 40.019 39.000 -0.081 0.000 1.687 5 F HN 0.130 nan 8.300 nan 0.000 0.648 6 S N 3.449 118.884 115.700 -0.442 0.000 2.516 6 S HA 0.103 4.573 4.470 0.001 0.000 0.282 6 S C 0.721 175.158 174.600 -0.271 0.000 1.286 6 S CA -0.312 57.706 58.200 -0.303 0.000 1.066 6 S CB 1.132 64.157 63.200 -0.292 0.000 0.884 6 S HN 0.820 nan 8.310 nan 0.000 0.491 7 Q N 1.635 121.389 119.800 -0.077 0.000 2.365 7 Q HA 0.118 4.458 4.340 0.001 0.000 0.203 7 Q C -0.301 175.689 176.000 -0.016 0.000 0.929 7 Q CA 0.028 55.843 55.803 0.020 0.000 0.948 7 Q CB -0.264 28.516 28.738 0.071 0.000 1.043 7 Q HN 0.603 nan 8.270 nan 0.000 0.505 8 T N 2.201 116.716 114.554 -0.065 0.000 2.780 8 T HA 0.141 4.492 4.350 0.001 0.000 0.294 8 T C -0.494 174.169 174.700 -0.063 0.000 0.949 8 T CA -0.548 61.523 62.100 -0.050 0.000 1.074 8 T CB 1.252 70.090 68.868 -0.050 0.000 0.910 8 T HN 0.176 nan 8.240 nan 0.000 0.501 9 K N 4.771 125.150 120.400 -0.035 0.000 2.383 9 K HA 0.101 4.422 4.320 0.001 0.000 0.286 9 K C 0.039 176.614 176.600 -0.041 0.000 1.051 9 K CA -0.406 55.859 56.287 -0.037 0.000 0.974 9 K CB 0.194 32.685 32.500 -0.015 0.000 0.968 9 K HN 0.734 nan 8.250 nan 0.000 0.475 10 N N 2.354 121.020 118.700 -0.056 0.000 2.405 10 N HA 0.101 4.842 4.740 0.001 0.000 0.285 10 N C -1.506 173.977 175.510 -0.045 0.000 1.262 10 N CA -0.815 52.208 53.050 -0.046 0.000 0.773 10 N CB 1.498 39.954 38.487 -0.051 0.000 1.490 10 N HN 0.408 nan 8.380 nan 0.000 0.486 11 D N 0.405 120.784 120.400 -0.035 0.000 2.393 11 D HA 0.117 4.758 4.640 0.001 0.000 0.232 11 D C 0.503 176.778 176.300 -0.042 0.000 1.192 11 D CA 0.020 53.999 54.000 -0.036 0.000 0.882 11 D CB 0.685 41.469 40.800 -0.026 0.000 1.038 11 D HN 0.433 nan 8.370 nan 0.000 0.499 12 Q N 2.532 122.299 119.800 -0.055 0.000 2.364 12 Q HA -0.039 4.302 4.340 0.001 0.000 0.207 12 Q C 1.642 177.604 176.000 -0.063 0.000 0.970 12 Q CA 0.685 56.450 55.803 -0.062 0.000 0.888 12 Q CB 0.391 29.082 28.738 -0.078 0.000 0.951 12 Q HN 0.620 nan 8.270 nan 0.000 0.469 13 L N -0.053 121.131 121.223 -0.065 0.000 2.478 13 L HA -0.079 4.261 4.340 0.001 0.000 0.223 13 L C 1.645 178.464 176.870 -0.085 0.000 1.140 13 L CA 0.880 55.668 54.840 -0.087 0.000 0.842 13 L CB 0.033 42.046 42.059 -0.077 0.000 0.953 13 L HN 0.071 nan 8.230 nan 0.000 0.452 14 K N -0.936 119.434 120.400 -0.050 0.000 2.358 14 K HA 0.123 4.444 4.320 0.001 0.000 0.200 14 K C 0.193 176.793 176.600 0.001 0.000 1.030 14 K CA -0.202 56.069 56.287 -0.026 0.000 1.097 14 K CB 0.713 33.205 32.500 -0.013 0.000 0.862 14 K HN 0.105 nan 8.250 nan 0.000 0.534 15 E N 2.073 122.273 120.200 -0.001 0.000 2.374 15 E HA 0.133 4.484 4.350 0.001 0.000 0.260 15 E C -2.316 174.321 176.600 0.061 0.000 1.101 15 E CA -1.861 54.558 56.400 0.031 0.000 0.907 15 E CB 0.467 30.175 29.700 0.014 0.000 1.014 15 E HN 0.024 nan 8.360 nan 0.000 0.427 16 P HA 0.145 nan 4.420 nan 0.000 0.276 16 P C 0.694 178.060 177.300 0.110 0.000 1.261 16 P CA -0.237 62.961 63.100 0.162 0.000 0.800 16 P CB 0.782 32.611 31.700 0.215 0.000 1.066 17 M N -0.720 118.949 119.600 0.114 0.000 2.108 17 M HA -0.075 4.406 4.480 0.001 0.000 0.261 17 M C 0.173 176.169 176.300 -0.506 0.000 1.066 17 M CA 2.197 57.383 55.300 -0.191 0.000 1.107 17 M CB -0.312 32.144 32.600 -0.240 0.000 1.356 17 M HN 0.263 nan 8.290 nan 0.000 0.406 18 F N -2.449 117.523 119.950 0.037 0.000 2.603 18 F HA 0.345 4.873 4.527 0.001 0.000 0.317 18 F C -0.004 175.756 175.800 -0.066 0.000 1.066 18 F CA -1.041 56.842 58.000 -0.194 0.000 0.941 18 F CB 1.145 39.880 39.000 -0.442 0.000 1.291 18 F HN 0.013 nan 8.300 nan 0.000 0.472 19 F N -1.071 119.087 119.950 0.347 0.000 2.748 19 F HA -0.191 4.336 4.527 0.001 0.000 0.370 19 F C 1.188 177.177 175.800 0.316 0.000 0.620 19 F CA 0.399 58.580 58.000 0.301 0.000 1.233 19 F CB -1.870 37.193 39.000 0.105 0.000 1.708 19 F HN 0.625 nan 8.300 nan 0.000 0.298 20 G N -0.461 108.528 108.800 0.315 0.000 2.504 20 G HA2 0.344 4.305 3.960 0.001 0.000 0.257 20 G HA3 0.344 4.305 3.960 0.001 0.000 0.257 20 G C -0.208 174.806 174.900 0.189 0.000 1.451 20 G CA -0.117 45.119 45.100 0.226 0.000 1.059 20 G HN 0.325 nan 8.290 nan 0.000 0.550 21 Q N 0.231 120.091 119.800 0.099 0.000 2.311 21 Q HA 0.193 4.534 4.340 0.001 0.000 0.272 21 Q C -2.179 173.823 176.000 0.003 0.000 1.012 21 Q CA -1.252 54.574 55.803 0.038 0.000 0.891 21 Q CB 0.673 29.401 28.738 -0.017 0.000 1.201 21 Q HN 0.081 nan 8.270 nan 0.000 0.391 22 P HA -0.094 nan 4.420 nan 0.000 0.266 22 P C -1.069 176.150 177.300 -0.135 0.000 1.193 22 P CA -0.064 62.994 63.100 -0.069 0.000 0.770 22 P CB 0.475 32.019 31.700 -0.260 0.000 0.836 23 V N 3.318 123.172 119.914 -0.101 0.000 2.585 23 V HA -0.038 4.083 4.120 0.001 0.000 0.296 23 V C 1.386 177.324 176.094 -0.259 0.000 1.035 23 V CA 0.520 62.732 62.300 -0.147 0.000 1.084 23 V CB 0.166 31.937 31.823 -0.087 0.000 0.953 23 V HN 0.691 nan 8.190 nan 0.000 0.483 24 N N 4.403 122.868 118.700 -0.391 0.000 2.433 24 N HA 0.036 4.776 4.740 0.001 0.000 0.213 24 N C 0.235 175.520 175.510 -0.375 0.000 1.032 24 N CA 0.092 52.666 53.050 -0.793 0.000 1.047 24 N CB -0.363 37.315 38.487 -1.350 0.000 1.293 24 N HN 0.363 nan 8.380 nan 0.000 0.524 25 V N 1.160 120.951 119.914 -0.204 0.000 2.555 25 V HA 0.514 4.635 4.120 0.001 0.000 0.286 25 V C 0.180 176.235 176.094 -0.066 0.000 1.044 25 V CA -0.826 61.487 62.300 0.022 0.000 1.026 25 V CB 0.365 32.204 31.823 0.026 0.000 0.981 25 V HN 0.592 nan 8.190 nan 0.000 0.480 26 A N 7.545 130.341 122.820 -0.040 0.000 2.343 26 A HA 0.642 4.963 4.320 0.001 0.000 0.305 26 A C 0.375 177.749 177.584 -0.349 0.000 1.308 26 A CA -0.542 51.387 52.037 -0.180 0.000 0.949 26 A CB -0.054 18.945 19.000 -0.000 0.000 1.148 26 A HN 0.935 nan 8.150 nan 0.000 0.545 27 R N 1.344 121.506 120.500 -0.563 0.000 2.807 27 R HA 0.670 5.011 4.340 0.001 0.000 0.276 27 R C -1.556 174.278 176.300 -0.776 0.000 0.979 27 R CA -0.733 55.085 56.100 -0.470 0.000 0.928 27 R CB 0.938 31.124 30.300 -0.190 0.000 1.191 27 R HN 0.430 nan 8.270 nan 0.000 0.471 28 Y N 0.197 120.511 120.300 0.023 0.000 2.738 28 Y HA 0.130 4.681 4.550 0.001 0.000 0.249 28 Y C 0.477 176.387 175.900 0.017 0.000 1.153 28 Y CA -0.597 57.519 58.100 0.027 0.000 1.165 28 Y CB 0.712 39.190 38.460 0.031 0.000 1.235 28 Y HN 0.760 nan 8.280 nan 0.000 0.559 29 D N 0.139 120.582 120.400 0.072 0.000 2.349 29 D HA -0.024 4.617 4.640 0.001 0.000 0.215 29 D C 0.269 176.585 176.300 0.027 0.000 1.016 29 D CA 0.401 54.432 54.000 0.052 0.000 0.870 29 D CB 0.362 41.181 40.800 0.030 0.000 0.917 29 D HN 0.567 nan 8.370 nan 0.000 0.524 30 Q N -0.387 119.420 119.800 0.013 0.000 2.522 30 Q HA 0.397 4.738 4.340 0.001 0.000 0.285 30 Q C -1.599 174.398 176.000 -0.005 0.000 0.982 30 Q CA -1.059 54.742 55.803 -0.002 0.000 0.805 30 Q CB 1.661 30.387 28.738 -0.020 0.000 1.457 30 Q HN -0.014 nan 8.270 nan 0.000 0.394 31 Q N 0.724 120.519 119.800 -0.009 0.000 2.482 31 Q HA 0.334 4.675 4.340 0.001 0.000 0.286 31 Q C -0.731 175.228 176.000 -0.068 0.000 1.007 31 Q CA -0.932 54.865 55.803 -0.010 0.000 0.801 31 Q CB 1.805 30.578 28.738 0.058 0.000 1.455 31 Q HN 0.856 nan 8.270 nan 0.000 0.398 32 K N 0.342 120.666 120.400 -0.127 0.000 2.062 32 K HA 0.011 4.332 4.320 0.001 0.000 0.205 32 K C -0.449 175.867 176.600 -0.473 0.000 1.051 32 K CA 1.202 57.278 56.287 -0.352 0.000 0.941 32 K CB 0.282 32.493 32.500 -0.482 0.000 0.719 32 K HN 0.503 nan 8.250 nan 0.000 0.440 33 Y N 1.585 121.936 120.300 0.085 0.000 2.447 33 Y HA 0.111 4.662 4.550 0.001 0.000 0.325 33 Y C -0.105 175.768 175.900 -0.045 0.000 0.976 33 Y CA -1.704 56.411 58.100 0.026 0.000 1.280 33 Y CB 1.440 39.951 38.460 0.086 0.000 1.104 33 Y HN 0.203 nan 8.280 nan 0.000 0.486 34 D N 0.687 121.113 120.400 0.043 0.000 2.310 34 D HA -0.177 4.464 4.640 0.001 0.000 0.212 34 D C 1.822 178.031 176.300 -0.152 0.000 0.965 34 D CA 0.717 54.702 54.000 -0.024 0.000 0.879 34 D CB 0.037 40.821 40.800 -0.027 0.000 0.921 34 D HN 0.499 nan 8.370 nan 0.000 0.510 35 I N -0.078 120.303 120.570 -0.315 0.000 2.248 35 I HA -0.241 3.930 4.170 0.001 0.000 0.248 35 I C 1.544 177.275 176.117 -0.644 0.000 1.107 35 I CA 1.155 62.099 61.300 -0.592 0.000 1.373 35 I CB -0.399 37.017 38.000 -0.975 0.000 1.055 35 I HN -0.146 nan 8.210 nan 0.000 0.418 36 F N 0.612 120.452 119.950 -0.183 0.000 2.234 36 F HA -0.092 4.436 4.527 0.001 0.000 0.299 36 F C 2.494 178.218 175.800 -0.125 0.000 1.087 36 F CA 1.368 59.235 58.000 -0.222 0.000 1.340 36 F CB -1.077 37.918 39.000 -0.008 0.000 1.031 36 F HN 0.169 nan 8.300 nan 0.000 0.500 37 E N 0.964 121.213 120.200 0.082 0.000 2.072 37 E HA -0.167 4.183 4.350 0.001 0.000 0.191 37 E C 1.930 178.511 176.600 -0.033 0.000 0.985 37 E CA 1.337 57.789 56.400 0.087 0.000 0.801 37 E CB -0.069 29.692 29.700 0.102 0.000 0.750 37 E HN -0.046 nan 8.360 nan 0.000 0.452 38 K N 0.199 120.522 120.400 -0.128 0.000 2.097 38 K HA -0.018 4.303 4.320 0.001 0.000 0.206 38 K C 2.107 178.568 176.600 -0.232 0.000 1.049 38 K CA 1.124 57.308 56.287 -0.170 0.000 0.933 38 K CB -0.500 31.876 32.500 -0.206 0.000 0.717 38 K HN 0.213 nan 8.250 nan 0.000 0.442 39 L N -0.087 120.908 121.223 -0.379 0.000 2.056 39 L HA -0.117 4.224 4.340 0.001 0.000 0.207 39 L C 2.161 178.883 176.870 -0.246 0.000 1.078 39 L CA 1.013 55.499 54.840 -0.589 0.000 0.749 39 L CB -0.379 40.837 42.059 -1.405 0.000 0.901 39 L HN 0.093 nan 8.230 nan 0.000 0.433 40 I N -0.127 120.456 120.570 0.022 0.000 2.163 40 I HA -0.320 3.851 4.170 0.001 0.000 0.243 40 I C 2.472 178.664 176.117 0.126 0.000 1.085 40 I CA 1.531 63.019 61.300 0.313 0.000 1.347 40 I CB -0.306 37.842 38.000 0.247 0.000 1.044 40 I HN 0.276 nan 8.210 nan 0.000 0.408 41 E N 0.437 120.641 120.200 0.007 0.000 2.077 41 E HA -0.224 4.127 4.350 0.001 0.000 0.193 41 E C 2.183 178.731 176.600 -0.086 0.000 0.989 41 E CA 0.913 57.291 56.400 -0.037 0.000 0.800 41 E CB -0.031 29.635 29.700 -0.057 0.000 0.746 41 E HN 0.258 nan 8.360 nan 0.000 0.452 42 K N 0.663 120.963 120.400 -0.165 0.000 2.097 42 K HA -0.158 4.162 4.320 0.001 0.000 0.205 42 K C 2.179 178.518 176.600 -0.434 0.000 1.050 42 K CA 1.042 57.097 56.287 -0.386 0.000 0.938 42 K CB -0.087 32.146 32.500 -0.444 0.000 0.718 42 K HN 0.022 nan 8.250 nan 0.000 0.442 43 Q N 1.031 120.806 119.800 -0.040 0.000 2.079 43 Q HA -0.023 4.318 4.340 0.001 0.000 0.200 43 Q C 2.024 178.178 176.000 0.258 0.000 0.974 43 Q CA 1.252 57.194 55.803 0.232 0.000 0.840 43 Q CB -0.182 28.893 28.738 0.561 0.000 0.898 43 Q HN 0.249 nan 8.270 nan 0.000 0.430 44 L N 0.204 121.536 121.223 0.182 0.000 2.083 44 L HA -0.150 4.191 4.340 0.001 0.000 0.209 44 L C 2.477 179.466 176.870 0.199 0.000 1.083 44 L CA 1.420 56.369 54.840 0.181 0.000 0.752 44 L CB -0.778 41.323 42.059 0.071 0.000 0.899 44 L HN 0.364 nan 8.230 nan 0.000 0.433 45 S N -0.473 115.280 115.700 0.089 0.000 2.447 45 S HA -0.122 4.349 4.470 0.001 0.000 0.233 45 S C 1.570 176.386 174.600 0.359 0.000 1.006 45 S CA 0.774 59.051 58.200 0.128 0.000 0.957 45 S CB -0.410 62.784 63.200 -0.011 0.000 0.773 45 S HN 0.278 nan 8.310 nan 0.000 0.507 46 F N 1.136 121.238 119.950 0.254 0.000 2.765 46 F HA 0.451 4.978 4.527 0.001 0.000 0.302 46 F C 0.552 176.585 175.800 0.389 0.000 1.111 46 F CA -2.496 55.673 58.000 0.281 0.000 1.359 46 F CB -1.320 37.845 39.000 0.275 0.000 1.097 46 F HN 0.175 nan 8.300 nan 0.000 0.577 47 F N 3.708 123.908 119.950 0.417 0.000 2.604 47 F HA 0.051 4.578 4.527 0.001 0.000 0.393 47 F C 0.211 176.217 175.800 0.344 0.000 1.043 47 F CA -0.411 57.770 58.000 0.302 0.000 1.227 47 F CB 0.147 39.270 39.000 0.204 0.000 1.016 47 F HN 0.125 nan 8.300 nan 0.000 0.556 48 W N 6.399 127.246 121.300 -0.755 0.000 3.062 48 W HA 0.637 5.298 4.660 0.001 0.000 0.336 48 W C -1.620 174.498 176.519 -0.669 0.000 1.224 48 W CA -1.298 55.717 57.345 -0.551 0.000 1.159 48 W CB 0.988 30.305 29.460 -0.239 0.000 1.454 48 W HN 0.379 nan 8.180 nan 0.000 0.569 49 R N 1.531 121.935 120.500 -0.160 0.000 2.409 49 R HA 0.262 4.603 4.340 0.001 0.000 0.313 49 R C -1.938 174.370 176.300 0.012 0.000 0.953 49 R CA -1.658 54.311 56.100 -0.219 0.000 0.849 49 R CB 2.522 32.751 30.300 -0.119 0.000 1.171 49 R HN 0.032 nan 8.270 nan 0.000 0.458 50 P HA -0.212 nan 4.420 nan 0.000 0.216 50 P C 0.304 177.428 177.300 -0.293 0.000 1.153 50 P CA 1.341 64.473 63.100 0.054 0.000 0.858 50 P CB 0.381 32.044 31.700 -0.061 0.000 0.789 51 E N -0.072 119.880 120.200 -0.413 0.000 2.333 51 E HA -0.195 4.156 4.350 0.001 0.000 0.198 51 E C 1.763 178.264 176.600 -0.164 0.000 1.007 51 E CA 0.829 56.938 56.400 -0.484 0.000 0.845 51 E CB -1.095 28.463 29.700 -0.236 0.000 0.766 51 E HN 0.542 nan 8.360 nan 0.000 0.507 52 E N 1.115 121.279 120.200 -0.059 0.000 2.511 52 E HA -0.042 4.309 4.350 0.001 0.000 0.196 52 E C -0.303 176.334 176.600 0.061 0.000 1.066 52 E CA 0.225 56.639 56.400 0.023 0.000 0.871 52 E CB 0.368 30.095 29.700 0.045 0.000 0.863 52 E HN 0.035 nan 8.360 nan 0.000 0.520 53 V N 2.463 122.433 119.914 0.094 0.000 2.398 53 V HA 0.098 4.219 4.120 0.001 0.000 0.286 53 V C -0.358 175.867 176.094 0.219 0.000 1.026 53 V CA -0.891 61.494 62.300 0.141 0.000 0.868 53 V CB 1.396 33.307 31.823 0.148 0.000 0.982 53 V HN 0.102 nan 8.190 nan 0.000 0.443 54 D N 3.997 124.475 120.400 0.130 0.000 2.339 54 D HA 0.203 4.844 4.640 0.001 0.000 0.256 54 D C 0.606 176.946 176.300 0.067 0.000 1.214 54 D CA -0.097 53.965 54.000 0.104 0.000 0.877 54 D CB 1.462 42.300 40.800 0.063 0.000 1.111 54 D HN 0.409 nan 8.370 nan 0.000 0.478 55 V N 1.488 121.417 119.914 0.024 0.000 3.176 55 V HA 0.133 4.254 4.120 0.001 0.000 0.332 55 V C 1.593 177.647 176.094 -0.066 0.000 1.414 55 V CA 0.392 62.661 62.300 -0.051 0.000 1.133 55 V CB -0.497 31.224 31.823 -0.170 0.000 1.088 55 V HN 0.503 nan 8.190 nan 0.000 0.473 56 S N 1.314 116.996 115.700 -0.031 0.000 2.419 56 S HA -0.146 4.325 4.470 0.001 0.000 0.235 56 S C 1.839 176.420 174.600 -0.033 0.000 1.019 56 S CA 1.410 59.593 58.200 -0.028 0.000 0.982 56 S CB -0.551 62.646 63.200 -0.005 0.000 0.789 56 S HN 0.707 nan 8.310 nan 0.000 0.490 57 R N 0.390 120.871 120.500 -0.032 0.000 2.334 57 R HA 0.207 4.547 4.340 0.001 0.000 0.216 57 R C 0.758 177.024 176.300 -0.056 0.000 0.905 57 R CA 0.526 56.606 56.100 -0.034 0.000 1.064 57 R CB -0.097 30.190 30.300 -0.021 0.000 1.046 57 R HN 0.372 nan 8.270 nan 0.000 0.508 58 D N 0.983 121.335 120.400 -0.079 0.000 2.178 58 D HA -0.110 4.531 4.640 0.001 0.000 0.202 58 D C 1.815 178.043 176.300 -0.120 0.000 0.974 58 D CA 0.877 54.801 54.000 -0.126 0.000 0.841 58 D CB 0.048 40.755 40.800 -0.155 0.000 0.953 58 D HN 0.086 nan 8.370 nan 0.000 0.478 59 R N 0.748 121.195 120.500 -0.089 0.000 2.080 59 R HA -0.129 4.211 4.340 0.001 0.000 0.236 59 R C 2.387 178.683 176.300 -0.006 0.000 1.137 59 R CA 1.497 57.566 56.100 -0.050 0.000 0.943 59 R CB -0.369 29.905 30.300 -0.044 0.000 0.846 59 R HN 0.342 nan 8.270 nan 0.000 0.431 60 I N -1.234 119.321 120.570 -0.025 0.000 2.286 60 I HA -0.171 4.000 4.170 0.001 0.000 0.248 60 I C 1.090 177.184 176.117 -0.038 0.000 1.115 60 I CA 1.562 62.848 61.300 -0.024 0.000 1.392 60 I CB -0.402 37.584 38.000 -0.025 0.000 1.065 60 I HN 0.001 nan 8.210 nan 0.000 0.418 61 D N 0.709 121.076 120.400 -0.056 0.000 2.097 61 D HA -0.211 4.430 4.640 0.001 0.000 0.197 61 D C 2.016 178.252 176.300 -0.108 0.000 0.984 61 D CA 1.632 55.582 54.000 -0.083 0.000 0.826 61 D CB -0.557 40.176 40.800 -0.111 0.000 0.973 61 D HN 0.535 nan 8.370 nan 0.000 0.460 62 Y N 1.368 121.504 120.300 -0.273 0.000 2.165 62 Y HA -0.268 4.282 4.550 0.001 0.000 0.286 62 Y C 2.391 178.179 175.900 -0.186 0.000 1.155 62 Y CA 1.791 59.702 58.100 -0.314 0.000 1.164 62 Y CB -0.211 38.048 38.460 -0.336 0.000 0.978 62 Y HN -0.121 nan 8.280 nan 0.000 0.513 63 Q N 0.334 120.086 119.800 -0.081 0.000 2.119 63 Q HA -0.073 4.267 4.340 0.001 0.000 0.201 63 Q C 2.131 178.032 176.000 -0.166 0.000 0.972 63 Q CA 1.728 57.452 55.803 -0.131 0.000 0.847 63 Q CB -0.546 28.180 28.738 -0.020 0.000 0.903 63 Q HN 0.521 nan 8.270 nan 0.000 0.433 64 A N -0.594 122.147 122.820 -0.132 0.000 2.167 64 A HA 0.146 4.467 4.320 0.001 0.000 0.214 64 A C 0.509 178.013 177.584 -0.134 0.000 1.151 64 A CA -0.083 51.889 52.037 -0.108 0.000 0.735 64 A CB -0.301 18.656 19.000 -0.072 0.000 0.802 64 A HN 0.336 nan 8.150 nan 0.000 0.467 65 L N 0.721 121.822 121.223 -0.203 0.000 2.461 65 L HA 0.179 4.519 4.340 0.001 0.000 0.272 65 L C -2.198 174.544 176.870 -0.212 0.000 1.197 65 L CA -1.804 52.916 54.840 -0.200 0.000 0.836 65 L CB 0.316 42.217 42.059 -0.264 0.000 1.105 65 L HN 0.050 nan 8.230 nan 0.000 0.477 66 P HA -0.021 nan 4.420 nan 0.000 0.269 66 P C 0.238 177.406 177.300 -0.220 0.000 1.215 66 P CA -0.164 62.839 63.100 -0.162 0.000 0.780 66 P CB 0.658 32.264 31.700 -0.158 0.000 0.898 67 E N 2.118 122.251 120.200 -0.112 0.000 2.130 67 E HA -0.281 4.069 4.350 0.001 0.000 0.196 67 E C 1.559 178.121 176.600 -0.064 0.000 0.998 67 E CA 2.130 58.474 56.400 -0.093 0.000 0.806 67 E CB -0.706 28.971 29.700 -0.038 0.000 0.738 67 E HN 0.676 nan 8.360 nan 0.000 0.459 68 H N -1.330 117.712 119.070 -0.047 0.000 2.423 68 H HA 0.148 4.705 4.556 0.001 0.000 0.297 68 H C 1.842 177.193 175.328 0.038 0.000 1.075 68 H CA 1.261 57.285 56.048 -0.039 0.000 1.342 68 H CB -0.211 29.505 29.762 -0.077 0.000 1.395 68 H HN 0.229 nan 8.280 nan 0.000 0.530 69 E N 1.053 120.903 120.200 -0.583 0.000 2.107 69 E HA -0.094 4.256 4.350 0.001 0.000 0.191 69 E C 1.943 178.558 176.600 0.027 0.000 0.982 69 E CA 0.632 56.918 56.400 -0.189 0.000 0.809 69 E CB 0.077 29.661 29.700 -0.193 0.000 0.756 69 E HN 0.520 nan 8.360 nan 0.000 0.459 70 K N 0.087 120.411 120.400 -0.126 0.000 2.032 70 K HA -0.232 4.089 4.320 0.001 0.000 0.209 70 K C 2.191 178.884 176.600 0.155 0.000 1.048 70 K CA 1.614 57.827 56.287 -0.123 0.000 0.927 70 K CB -0.314 31.958 32.500 -0.379 0.000 0.712 70 K HN 0.181 nan 8.250 nan 0.000 0.441 71 H N 1.082 120.157 119.070 0.009 0.000 2.319 71 H HA -0.086 4.470 4.556 0.001 0.000 0.299 71 H C 1.837 177.191 175.328 0.043 0.000 1.092 71 H CA 1.886 57.948 56.048 0.024 0.000 1.302 71 H CB -0.138 29.598 29.762 -0.044 0.000 1.373 71 H HN 0.099 nan 8.280 nan 0.000 0.497 72 I N -0.678 119.898 120.570 0.010 0.000 2.142 72 I HA -0.259 3.912 4.170 0.001 0.000 0.240 72 I C 2.162 178.369 176.117 0.150 0.000 1.078 72 I CA 1.498 62.777 61.300 -0.036 0.000 1.343 72 I CB -0.460 37.538 38.000 -0.005 0.000 1.046 72 I HN 0.257 nan 8.210 nan 0.000 0.405 73 F N 1.329 121.361 119.950 0.136 0.000 2.069 73 F HA -0.279 4.249 4.527 0.001 0.000 0.298 73 F C 2.267 178.059 175.800 -0.013 0.000 1.113 73 F CA 1.770 59.769 58.000 -0.001 0.000 1.214 73 F CB -0.270 38.512 39.000 -0.363 0.000 0.978 73 F HN -0.079 nan 8.300 nan 0.000 0.474 74 I N -0.309 120.293 120.570 0.052 0.000 2.394 74 I HA -0.230 3.941 4.170 0.001 0.000 0.251 74 I C 2.379 178.407 176.117 -0.148 0.000 1.136 74 I CA 1.403 62.659 61.300 -0.073 0.000 1.425 74 I CB -0.551 37.529 38.000 0.133 0.000 1.079 74 I HN 0.101 nan 8.210 nan 0.000 0.425 75 S N 0.234 115.871 115.700 -0.105 0.000 2.368 75 S HA -0.198 4.273 4.470 0.001 0.000 0.225 75 S C 1.951 176.565 174.600 0.024 0.000 1.030 75 S CA 1.547 59.740 58.200 -0.012 0.000 0.999 75 S CB -0.649 62.541 63.200 -0.017 0.000 0.844 75 S HN 0.589 nan 8.310 nan 0.000 0.459 76 N N 1.002 119.704 118.700 0.002 0.000 2.084 76 N HA -0.122 4.619 4.740 0.001 0.000 0.190 76 N C 1.922 177.247 175.510 -0.308 0.000 1.030 76 N CA 1.139 54.085 53.050 -0.173 0.000 0.849 76 N CB -0.202 38.244 38.487 -0.068 0.000 1.012 76 N HN 0.232 nan 8.380 nan 0.000 0.423 77 L N 2.038 122.996 121.223 -0.442 0.000 2.083 77 L HA -0.091 4.249 4.340 0.001 0.000 0.209 77 L C 2.099 178.736 176.870 -0.387 0.000 1.083 77 L CA 1.645 56.198 54.840 -0.478 0.000 0.752 77 L CB -0.480 41.235 42.059 -0.573 0.000 0.899 77 L HN 0.059 nan 8.230 nan 0.000 0.433 78 K N -1.926 118.318 120.400 -0.259 0.000 2.097 78 K HA -0.226 4.095 4.320 0.001 0.000 0.206 78 K C 2.096 178.613 176.600 -0.139 0.000 1.049 78 K CA 1.651 57.836 56.287 -0.170 0.000 0.933 78 K CB -0.388 32.061 32.500 -0.085 0.000 0.717 78 K HN 0.326 nan 8.250 nan 0.000 0.442 79 Y N 2.266 122.364 120.300 -0.336 0.000 2.220 79 Y HA -0.174 4.377 4.550 0.001 0.000 0.291 79 Y C 2.048 177.682 175.900 -0.444 0.000 1.129 79 Y CA 1.387 59.251 58.100 -0.395 0.000 1.161 79 Y CB -0.157 37.958 38.460 -0.575 0.000 0.997 79 Y HN 0.064 nan 8.280 nan 0.000 0.522 80 Q N -0.944 118.546 119.800 -0.516 0.000 2.096 80 Q HA -0.190 4.150 4.340 0.001 0.000 0.204 80 Q C 2.079 177.770 176.000 -0.515 0.000 0.982 80 Q CA 2.332 57.786 55.803 -0.581 0.000 0.850 80 Q CB -0.355 28.100 28.738 -0.470 0.000 0.901 80 Q HN 0.409 nan 8.270 nan 0.000 0.422 81 T N 1.479 115.653 114.554 -0.633 0.000 2.746 81 T HA -0.141 4.209 4.350 0.001 0.000 0.267 81 T C 1.774 176.438 174.700 -0.060 0.000 1.039 81 T CA 1.114 63.022 62.100 -0.320 0.000 1.142 81 T CB -0.275 68.497 68.868 -0.160 0.000 0.866 81 T HN 0.172 nan 8.240 nan 0.000 0.444 82 L N 1.083 122.235 121.223 -0.119 0.000 1.994 82 L HA -0.002 4.338 4.340 0.001 0.000 0.208 82 L C 2.187 179.004 176.870 -0.088 0.000 1.071 82 L CA 1.650 56.447 54.840 -0.071 0.000 0.745 82 L CB -0.718 41.298 42.059 -0.071 0.000 0.892 82 L HN 0.232 nan 8.230 nan 0.000 0.431 83 L N -0.561 120.523 121.223 -0.231 0.000 2.012 83 L HA -0.226 4.114 4.340 0.001 0.000 0.210 83 L C 2.130 179.104 176.870 0.173 0.000 1.073 83 L CA 1.561 56.331 54.840 -0.115 0.000 0.748 83 L CB -0.872 40.939 42.059 -0.413 0.000 0.891 83 L HN 0.313 nan 8.230 nan 0.000 0.431 84 D N -0.834 119.754 120.400 0.313 0.000 2.317 84 D HA -0.074 4.566 4.640 0.001 0.000 0.211 84 D C 2.355 178.743 176.300 0.147 0.000 0.966 84 D CA 0.601 54.792 54.000 0.317 0.000 0.876 84 D CB 0.241 41.353 40.800 0.521 0.000 0.927 84 D HN 0.113 nan 8.370 nan 0.000 0.519 85 S N 0.136 115.903 115.700 0.112 0.000 2.355 85 S HA -0.044 4.427 4.470 0.001 0.000 0.222 85 S C 2.107 176.694 174.600 -0.022 0.000 1.031 85 S CA 0.445 58.666 58.200 0.036 0.000 0.993 85 S CB 0.059 63.277 63.200 0.030 0.000 0.859 85 S HN 0.275 nan 8.310 nan 0.000 0.453 86 I N 1.476 122.039 120.570 -0.011 0.000 2.252 86 I HA -0.165 4.005 4.170 0.001 0.000 0.245 86 I C 2.487 178.529 176.117 -0.125 0.000 1.102 86 I CA 0.980 62.247 61.300 -0.055 0.000 1.385 86 I CB -0.257 37.755 38.000 0.020 0.000 1.064 86 I HN 0.236 nan 8.210 nan 0.000 0.414 87 Q N 0.454 120.226 119.800 -0.047 0.000 2.291 87 Q HA -0.072 4.269 4.340 0.001 0.000 0.205 87 Q C 2.233 178.068 176.000 -0.276 0.000 0.970 87 Q CA 1.337 57.057 55.803 -0.139 0.000 0.876 87 Q CB -0.420 28.335 28.738 0.029 0.000 0.935 87 Q HN 0.601 nan 8.270 nan 0.000 0.455 88 G N 1.798 110.483 108.800 -0.192 0.000 2.402 88 G HA2 -0.260 3.701 3.960 0.001 0.000 0.216 88 G HA3 -0.260 3.701 3.960 0.001 0.000 0.216 88 G C 1.562 176.311 174.900 -0.253 0.000 1.162 88 G CA 0.823 45.791 45.100 -0.220 0.000 0.777 88 G HN 0.426 nan 8.290 nan 0.000 0.539 89 R N -0.496 119.856 120.500 -0.246 0.000 2.175 89 R HA 0.274 4.615 4.340 0.001 0.000 0.202 89 R C 2.284 178.372 176.300 -0.354 0.000 1.018 89 R CA 1.097 57.045 56.100 -0.253 0.000 1.029 89 R CB -0.382 29.801 30.300 -0.195 0.000 0.959 89 R HN 0.150 nan 8.270 nan 0.000 0.480 90 S N 1.979 117.383 115.700 -0.493 0.000 2.383 90 S HA 0.038 4.509 4.470 0.001 0.000 0.227 90 S C -1.036 173.157 174.600 -0.679 0.000 1.026 90 S CA 0.873 58.611 58.200 -0.769 0.000 0.981 90 S CB -0.654 61.654 63.200 -1.488 0.000 0.818 90 S HN 0.259 nan 8.310 nan 0.000 0.472 91 P HA -0.020 nan 4.420 nan 0.000 0.217 91 P C 1.077 178.177 177.300 -0.334 0.000 1.150 91 P CA 0.918 63.699 63.100 -0.531 0.000 0.832 91 P CB -0.061 31.019 31.700 -1.034 0.000 0.787 92 N N -0.859 117.643 118.700 -0.330 0.000 2.106 92 N HA -0.084 4.656 4.740 0.001 0.000 0.188 92 N C 1.713 177.123 175.510 -0.167 0.000 1.029 92 N CA 1.096 54.021 53.050 -0.210 0.000 0.848 92 N CB -1.061 37.313 38.487 -0.187 0.000 1.007 92 N HN -0.013 nan 8.380 nan 0.000 0.423 93 V N 1.069 120.865 119.914 -0.197 0.000 2.591 93 V HA -0.026 4.095 4.120 0.001 0.000 0.249 93 V C 2.191 178.216 176.094 -0.114 0.000 1.053 93 V CA 1.571 63.779 62.300 -0.153 0.000 1.068 93 V CB -0.592 31.135 31.823 -0.160 0.000 0.689 93 V HN 0.280 nan 8.190 nan 0.000 0.462 94 A N -0.584 122.162 122.820 -0.123 0.000 1.943 94 A HA 0.131 4.452 4.320 0.001 0.000 0.213 94 A C 2.064 179.667 177.584 0.031 0.000 1.181 94 A CA 0.975 53.008 52.037 -0.007 0.000 0.653 94 A CB -0.134 18.930 19.000 0.108 0.000 0.833 94 A HN 0.471 nan 8.150 nan 0.000 0.451 95 L N -0.938 120.297 121.223 0.019 0.000 2.316 95 L HA 0.143 4.484 4.340 0.001 0.000 0.207 95 L C 2.253 179.180 176.870 0.094 0.000 1.070 95 L CA 0.147 55.046 54.840 0.099 0.000 0.820 95 L CB -0.474 41.688 42.059 0.172 0.000 0.992 95 L HN 0.249 nan 8.230 nan 0.000 0.466 96 L N 0.767 122.000 121.223 0.018 0.000 2.043 96 L HA -0.176 4.165 4.340 0.001 0.000 0.212 96 L C -0.298 176.602 176.870 0.049 0.000 1.075 96 L CA 1.580 56.435 54.840 0.024 0.000 0.752 96 L CB -1.637 40.411 42.059 -0.019 0.000 0.891 96 L HN 0.258 nan 8.230 nan 0.000 0.432 97 P HA -0.091 nan 4.420 nan 0.000 0.230 97 P C 1.276 178.732 177.300 0.260 0.000 1.158 97 P CA 1.168 64.224 63.100 -0.072 0.000 0.769 97 P CB 0.130 31.732 31.700 -0.164 0.000 0.807 98 L N -2.237 119.096 121.223 0.184 0.000 2.766 98 L HA 0.255 4.595 4.340 0.001 0.000 0.242 98 L C 0.786 177.726 176.870 0.115 0.000 1.136 98 L CA -0.267 54.647 54.840 0.124 0.000 0.933 98 L CB 0.176 42.144 42.059 -0.151 0.000 1.241 98 L HN -0.131 nan 8.230 nan 0.000 0.522 99 I N -0.044 120.592 120.570 0.111 0.000 2.472 99 I HA 0.046 4.217 4.170 0.001 0.000 0.290 99 I C 0.860 176.957 176.117 -0.033 0.000 1.016 99 I CA 0.274 61.532 61.300 -0.069 0.000 1.348 99 I CB 1.576 39.510 38.000 -0.109 0.000 1.417 99 I HN 0.073 nan 8.210 nan 0.000 0.521 100 S N 5.609 121.249 115.700 -0.100 0.000 2.819 100 S HA 0.386 4.857 4.470 0.001 0.000 0.249 100 S C -0.025 174.540 174.600 -0.059 0.000 1.030 100 S CA -0.518 57.660 58.200 -0.036 0.000 1.052 100 S CB -0.392 62.827 63.200 0.031 0.000 1.017 100 S HN 0.538 nan 8.310 nan 0.000 0.576 101 I N -1.936 118.579 120.570 -0.092 0.000 2.608 101 I HA 0.553 4.724 4.170 0.001 0.000 0.295 101 I C -2.379 173.702 176.117 -0.061 0.000 1.049 101 I CA -2.854 58.407 61.300 -0.064 0.000 1.063 101 I CB 2.307 40.291 38.000 -0.025 0.000 1.248 101 I HN -0.285 nan 8.210 nan 0.000 0.424 102 P HA -0.199 nan 4.420 nan 0.000 0.217 102 P C 1.090 178.404 177.300 0.022 0.000 1.150 102 P CA 1.567 64.626 63.100 -0.069 0.000 0.832 102 P CB 0.077 31.665 31.700 -0.187 0.000 0.787 103 E N 0.404 120.649 120.200 0.075 0.000 2.153 103 E HA -0.166 4.185 4.350 0.001 0.000 0.194 103 E C 2.106 178.847 176.600 0.235 0.000 0.988 103 E CA 0.894 57.435 56.400 0.236 0.000 0.811 103 E CB -1.311 28.557 29.700 0.281 0.000 0.746 103 E HN 0.196 nan 8.360 nan 0.000 0.466 104 L N 1.610 122.852 121.223 0.031 0.000 2.109 104 L HA -0.037 4.303 4.340 0.001 0.000 0.207 104 L C 2.471 179.335 176.870 -0.010 0.000 1.086 104 L CA 1.892 56.612 54.840 -0.200 0.000 0.760 104 L CB -0.482 41.266 42.059 -0.520 0.000 0.910 104 L HN 0.138 nan 8.230 nan 0.000 0.437 105 E N -1.125 119.077 120.200 0.005 0.000 2.058 105 E HA -0.230 4.121 4.350 0.001 0.000 0.194 105 E C 1.797 178.460 176.600 0.106 0.000 0.997 105 E CA 1.958 58.382 56.400 0.041 0.000 0.801 105 E CB -0.053 29.668 29.700 0.034 0.000 0.746 105 E HN 0.532 nan 8.360 nan 0.000 0.450 106 T N 0.769 115.438 114.554 0.193 0.000 2.857 106 T HA -0.151 4.200 4.350 0.001 0.000 0.266 106 T C 1.189 176.041 174.700 0.253 0.000 1.048 106 T CA 0.974 63.216 62.100 0.236 0.000 1.139 106 T CB -0.429 68.682 68.868 0.405 0.000 0.874 106 T HN 0.448 nan 8.240 nan 0.000 0.455 107 W N 1.787 123.179 121.300 0.154 0.000 2.335 107 W HA -0.202 4.459 4.660 0.002 0.000 0.311 107 W C 1.744 178.413 176.519 0.250 0.000 1.213 107 W CA 0.691 58.150 57.345 0.189 0.000 1.274 107 W CB -0.454 29.126 29.460 0.200 0.000 1.148 107 W HN 0.024 nan 8.180 nan 0.000 0.498 108 V N 1.729 121.628 119.914 -0.025 0.000 2.332 108 V HA -0.321 3.800 4.120 0.001 0.000 0.248 108 V C 2.246 178.233 176.094 -0.178 0.000 1.055 108 V CA 2.440 64.690 62.300 -0.083 0.000 1.038 108 V CB -0.920 30.919 31.823 0.028 0.000 0.651 108 V HN 0.204 nan 8.190 nan 0.000 0.450 109 E N -0.435 119.712 120.200 -0.088 0.000 2.150 109 E HA -0.171 4.180 4.350 0.001 0.000 0.193 109 E C 2.236 178.800 176.600 -0.061 0.000 0.985 109 E CA 1.668 58.021 56.400 -0.079 0.000 0.814 109 E CB -0.254 29.430 29.700 -0.027 0.000 0.752 109 E HN 0.583 nan 8.360 nan 0.000 0.466 110 T N 0.610 115.124 114.554 -0.067 0.000 2.812 110 T HA -0.134 4.217 4.350 0.001 0.000 0.264 110 T C 1.210 175.868 174.700 -0.071 0.000 1.042 110 T CA 0.921 63.025 62.100 0.007 0.000 1.140 110 T CB -0.254 68.672 68.868 0.096 0.000 0.870 110 T HN 0.362 nan 8.240 nan 0.000 0.445 111 W N 2.830 123.680 121.300 -0.751 0.000 2.333 111 W HA -0.024 4.637 4.660 0.002 0.000 0.316 111 W C 2.516 178.706 176.519 -0.549 0.000 1.215 111 W CA 0.936 57.727 57.345 -0.923 0.000 1.278 111 W CB -1.213 27.450 29.460 -1.329 0.000 1.154 111 W HN 0.239 nan 8.180 nan 0.000 0.486 112 A N 0.147 122.708 122.820 -0.432 0.000 1.908 112 A HA -0.221 4.100 4.320 0.001 0.000 0.218 112 A C 2.116 179.560 177.584 -0.233 0.000 1.181 112 A CA 1.826 53.593 52.037 -0.451 0.000 0.627 112 A CB -1.641 17.124 19.000 -0.392 0.000 0.818 112 A HN 0.475 nan 8.150 nan 0.000 0.445 113 F N 2.196 122.013 119.950 -0.221 0.000 2.134 113 F HA -0.198 4.330 4.527 0.001 0.000 0.299 113 F C 2.656 178.369 175.800 -0.145 0.000 1.097 113 F CA 1.992 59.901 58.000 -0.150 0.000 1.264 113 F CB -0.558 38.384 39.000 -0.096 0.000 1.001 113 F HN 0.309 nan 8.300 nan 0.000 0.479 114 S N -0.284 115.218 115.700 -0.330 0.000 2.419 114 S HA -0.172 4.299 4.470 0.001 0.000 0.233 114 S C 1.745 175.946 174.600 -0.665 0.000 1.016 114 S CA 1.173 59.121 58.200 -0.419 0.000 0.974 114 S CB -0.658 62.583 63.200 0.068 0.000 0.786 114 S HN 0.537 nan 8.310 nan 0.000 0.492 115 E N 1.707 121.595 120.200 -0.520 0.000 2.152 115 E HA -0.083 4.268 4.350 0.001 0.000 0.192 115 E C 2.481 178.863 176.600 -0.363 0.000 0.983 115 E CA 1.598 57.704 56.400 -0.491 0.000 0.818 115 E CB -0.967 28.573 29.700 -0.266 0.000 0.758 115 E HN 0.930 nan 8.360 nan 0.000 0.467 116 T N -0.120 114.202 114.554 -0.387 0.000 2.867 116 T HA -0.085 4.266 4.350 0.001 0.000 0.268 116 T C 1.957 176.443 174.700 -0.357 0.000 1.057 116 T CA 0.542 62.463 62.100 -0.299 0.000 1.136 116 T CB -0.123 68.595 68.868 -0.249 0.000 0.874 116 T HN -0.052 nan 8.240 nan 0.000 0.466 117 I N 1.974 122.203 120.570 -0.568 0.000 2.226 117 I HA -0.121 4.049 4.170 0.001 0.000 0.245 117 I C 2.482 178.357 176.117 -0.403 0.000 1.100 117 I CA 1.376 62.319 61.300 -0.595 0.000 1.374 117 I CB -1.563 35.903 38.000 -0.891 0.000 1.057 117 I HN 0.493 nan 8.210 nan 0.000 0.413 118 H N 0.225 119.061 119.070 -0.389 0.000 2.319 118 H HA -0.125 4.432 4.556 0.001 0.000 0.299 118 H C 2.510 177.528 175.328 -0.516 0.000 1.092 118 H CA 1.417 57.254 56.048 -0.351 0.000 1.302 118 H CB 0.044 29.728 29.762 -0.130 0.000 1.373 118 H HN 0.246 nan 8.280 nan 0.000 0.497 119 S N 0.366 116.024 115.700 -0.071 0.000 2.370 119 S HA -0.197 4.274 4.470 0.001 0.000 0.226 119 S C 2.068 176.675 174.600 0.013 0.000 1.033 119 S CA 1.242 59.493 58.200 0.086 0.000 1.011 119 S CB -0.206 63.044 63.200 0.082 0.000 0.852 119 S HN 0.394 nan 8.310 nan 0.000 0.457 120 R N 1.463 121.907 120.500 -0.093 0.000 2.105 120 R HA -0.125 4.216 4.340 0.001 0.000 0.239 120 R C 2.387 178.672 176.300 -0.026 0.000 1.135 120 R CA 1.863 57.922 56.100 -0.068 0.000 0.967 120 R CB -0.462 29.751 30.300 -0.146 0.000 0.861 120 R HN 0.513 nan 8.270 nan 0.000 0.442 121 S N -0.571 115.056 115.700 -0.121 0.000 2.402 121 S HA -0.143 4.327 4.470 0.001 0.000 0.229 121 S C 1.726 176.378 174.600 0.087 0.000 1.021 121 S CA 0.737 58.941 58.200 0.006 0.000 0.974 121 S CB -0.476 62.777 63.200 0.088 0.000 0.800 121 S HN 0.465 nan 8.310 nan 0.000 0.484 122 Y N 2.365 122.785 120.300 0.200 0.000 2.242 122 Y HA 0.047 4.597 4.550 0.001 0.000 0.291 122 Y C 3.077 179.103 175.900 0.209 0.000 1.137 122 Y CA 0.872 59.077 58.100 0.175 0.000 1.181 122 Y CB -1.529 37.033 38.460 0.170 0.000 0.989 122 Y HN 0.249 nan 8.280 nan 0.000 0.527 123 T N -1.124 113.673 114.554 0.404 0.000 2.746 123 T HA -0.245 4.106 4.350 0.001 0.000 0.267 123 T C 1.677 176.548 174.700 0.286 0.000 1.039 123 T CA 1.935 64.286 62.100 0.419 0.000 1.142 123 T CB -0.460 68.579 68.868 0.284 0.000 0.866 123 T HN 0.473 nan 8.240 nan 0.000 0.444 124 H N 0.806 119.956 119.070 0.135 0.000 2.352 124 H HA 0.023 4.579 4.556 0.001 0.000 0.299 124 H C 1.970 177.349 175.328 0.086 0.000 1.097 124 H CA 1.515 57.618 56.048 0.092 0.000 1.311 124 H CB -0.488 29.320 29.762 0.076 0.000 1.377 124 H HN 0.358 nan 8.280 nan 0.000 0.504 125 I N -0.418 120.199 120.570 0.077 0.000 2.163 125 I HA -0.222 3.948 4.170 0.001 0.000 0.240 125 I C 2.316 178.404 176.117 -0.048 0.000 1.081 125 I CA 1.300 62.593 61.300 -0.013 0.000 1.353 125 I CB -0.240 37.833 38.000 0.121 0.000 1.054 125 I HN 0.240 nan 8.210 nan 0.000 0.407 126 I N 0.309 120.875 120.570 -0.007 0.000 2.208 126 I HA -0.306 3.865 4.170 0.001 0.000 0.245 126 I C 2.637 178.701 176.117 -0.089 0.000 1.097 126 I CA 1.324 62.558 61.300 -0.110 0.000 1.363 126 I CB -0.424 37.432 38.000 -0.239 0.000 1.051 126 I HN 0.178 nan 8.210 nan 0.000 0.413 127 R N 0.553 121.050 120.500 -0.005 0.000 2.148 127 R HA -0.106 4.235 4.340 0.001 0.000 0.227 127 R C 1.307 177.577 176.300 -0.049 0.000 1.103 127 R CA 1.173 57.278 56.100 0.007 0.000 0.983 127 R CB -0.568 29.772 30.300 0.066 0.000 0.874 127 R HN 0.466 nan 8.270 nan 0.000 0.451 128 N N 0.223 118.860 118.700 -0.105 0.000 2.280 128 N HA 0.060 4.800 4.740 0.001 0.000 0.192 128 N C 1.380 176.810 175.510 -0.133 0.000 1.109 128 N CA 0.133 53.107 53.050 -0.128 0.000 0.855 128 N CB 0.467 38.829 38.487 -0.208 0.000 0.974 128 N HN 0.312 nan 8.380 nan 0.000 0.482 129 I N -4.932 115.538 120.570 -0.167 0.000 4.403 129 I HA 0.337 4.508 4.170 0.001 0.000 0.331 129 I C -0.352 175.633 176.117 -0.220 0.000 1.327 129 I CA -0.100 61.060 61.300 -0.233 0.000 1.175 129 I CB 0.520 38.269 38.000 -0.418 0.000 1.165 129 I HN -0.291 nan 8.210 nan 0.000 0.413 130 V N 1.538 121.356 119.914 -0.159 0.000 2.914 130 V HA 0.301 4.422 4.120 0.001 0.000 0.314 130 V C 0.509 176.578 176.094 -0.041 0.000 1.084 130 V CA -0.440 61.803 62.300 -0.094 0.000 0.963 130 V CB 1.973 33.720 31.823 -0.127 0.000 1.025 130 V HN 0.155 nan 8.190 nan 0.000 0.432 131 N N 0.870 119.564 118.700 -0.009 0.000 2.106 131 N HA -0.092 4.648 4.740 0.001 0.000 0.188 131 N C 0.009 175.524 175.510 0.008 0.000 1.029 131 N CA 1.040 54.092 53.050 0.003 0.000 0.848 131 N CB 0.205 38.700 38.487 0.013 0.000 1.007 131 N HN 0.688 nan 8.380 nan 0.000 0.423 132 D N -0.521 119.884 120.400 0.008 0.000 2.454 132 D HA 0.224 4.864 4.640 0.001 0.000 0.247 132 D C -2.090 174.219 176.300 0.015 0.000 1.129 132 D CA -2.425 51.589 54.000 0.022 0.000 0.877 132 D CB 1.513 42.330 40.800 0.028 0.000 1.082 132 D HN -0.116 nan 8.370 nan 0.000 0.537 133 P HA -0.097 nan 4.420 nan 0.000 0.219 133 P C 1.212 178.558 177.300 0.077 0.000 1.146 133 P CA 0.746 63.857 63.100 0.018 0.000 0.808 133 P CB 0.388 32.198 31.700 0.183 0.000 0.779 134 S N -0.882 114.909 115.700 0.152 0.000 2.419 134 S HA -0.113 4.358 4.470 0.001 0.000 0.235 134 S C 1.906 176.564 174.600 0.097 0.000 1.019 134 S CA 1.077 59.380 58.200 0.172 0.000 0.982 134 S CB -1.072 62.199 63.200 0.118 0.000 0.789 134 S HN 0.004 nan 8.310 nan 0.000 0.490 135 V N 1.214 121.152 119.914 0.040 0.000 2.295 135 V HA -0.141 3.980 4.120 0.001 0.000 0.246 135 V C 2.287 178.377 176.094 -0.007 0.000 1.049 135 V CA 1.459 63.772 62.300 0.023 0.000 1.024 135 V CB -0.816 31.016 31.823 0.014 0.000 0.648 135 V HN 0.355 nan 8.190 nan 0.000 0.447 136 V N -0.668 119.190 119.914 -0.094 0.000 2.270 136 V HA -0.210 3.911 4.120 0.001 0.000 0.245 136 V C 2.245 178.246 176.094 -0.155 0.000 1.043 136 V CA 2.075 64.262 62.300 -0.188 0.000 1.014 136 V CB -0.803 30.791 31.823 -0.381 0.000 0.645 136 V HN 0.414 nan 8.190 nan 0.000 0.447 137 F N 0.768 120.724 119.950 0.010 0.000 2.126 137 F HA -0.159 4.369 4.527 0.001 0.000 0.299 137 F C 2.348 178.155 175.800 0.011 0.000 1.096 137 F CA 1.549 59.555 58.000 0.010 0.000 1.255 137 F CB -0.824 38.185 39.000 0.014 0.000 0.997 137 F HN 0.215 nan 8.300 nan 0.000 0.479 138 D N -0.266 120.247 120.400 0.187 0.000 2.178 138 D HA -0.180 4.461 4.640 0.001 0.000 0.202 138 D C 1.679 178.027 176.300 0.081 0.000 0.974 138 D CA 1.352 55.420 54.000 0.113 0.000 0.841 138 D CB -0.498 40.352 40.800 0.084 0.000 0.953 138 D HN 0.293 nan 8.370 nan 0.000 0.478 139 D N -0.021 120.418 120.400 0.065 0.000 2.378 139 D HA -0.032 4.608 4.640 0.001 0.000 0.222 139 D C 1.965 178.297 176.300 0.053 0.000 0.980 139 D CA 0.225 54.256 54.000 0.052 0.000 0.907 139 D CB -0.052 40.773 40.800 0.041 0.000 0.899 139 D HN 0.183 nan 8.370 nan 0.000 0.527 140 I N -0.794 119.815 120.570 0.065 0.000 2.286 140 I HA -0.183 3.988 4.170 0.001 0.000 0.245 140 I C 2.182 178.334 176.117 0.058 0.000 1.104 140 I CA 0.364 61.701 61.300 0.062 0.000 1.397 140 I CB 0.022 38.072 38.000 0.084 0.000 1.072 140 I HN -0.045 nan 8.210 nan 0.000 0.417 141 V N 0.569 120.519 119.914 0.059 0.000 2.343 141 V HA -0.244 3.877 4.120 0.001 0.000 0.247 141 V C 2.234 178.350 176.094 0.038 0.000 1.051 141 V CA 2.493 64.820 62.300 0.045 0.000 1.036 141 V CB -1.041 30.807 31.823 0.042 0.000 0.654 141 V HN 0.638 nan 8.190 nan 0.000 0.451 142 T N -3.307 111.270 114.554 0.038 0.000 3.054 142 T HA 0.113 4.463 4.350 0.001 0.000 0.255 142 T C 0.725 175.444 174.700 0.032 0.000 1.035 142 T CA -0.279 61.840 62.100 0.031 0.000 0.941 142 T CB -0.463 68.422 68.868 0.029 0.000 1.026 142 T HN 0.338 nan 8.240 nan 0.000 0.533 143 N N 2.550 121.274 118.700 0.040 0.000 2.434 143 N HA -0.035 4.706 4.740 0.001 0.000 0.268 143 N C 0.961 176.488 175.510 0.029 0.000 1.256 143 N CA 0.287 53.364 53.050 0.044 0.000 0.914 143 N CB 0.985 39.508 38.487 0.059 0.000 1.088 143 N HN 0.545 nan 8.380 nan 0.000 0.478 144 E N 2.777 122.983 120.200 0.010 0.000 2.058 144 E HA -0.235 4.116 4.350 0.001 0.000 0.194 144 E C 0.915 177.491 176.600 -0.040 0.000 0.997 144 E CA 1.259 57.647 56.400 -0.020 0.000 0.801 144 E CB 0.271 29.945 29.700 -0.043 0.000 0.746 144 E HN 0.626 nan 8.360 nan 0.000 0.450 145 Q N -0.086 119.679 119.800 -0.058 0.000 2.172 145 Q HA -0.110 4.230 4.340 0.001 0.000 0.200 145 Q C 2.221 178.250 176.000 0.048 0.000 0.964 145 Q CA 0.615 56.382 55.803 -0.061 0.000 0.855 145 Q CB -0.003 28.664 28.738 -0.119 0.000 0.918 145 Q HN 0.403 nan 8.270 nan 0.000 0.444 146 I N 0.995 121.601 120.570 0.060 0.000 2.202 146 I HA -0.229 3.942 4.170 0.001 0.000 0.242 146 I C 2.295 178.442 176.117 0.050 0.000 1.091 146 I CA 1.254 62.583 61.300 0.049 0.000 1.368 146 I CB -1.130 36.916 38.000 0.078 0.000 1.058 146 I HN 0.273 nan 8.210 nan 0.000 0.410 147 Q N 0.537 120.362 119.800 0.042 0.000 2.096 147 Q HA -0.233 4.108 4.340 0.001 0.000 0.204 147 Q C 2.245 178.264 176.000 0.030 0.000 0.982 147 Q CA 1.598 57.423 55.803 0.037 0.000 0.850 147 Q CB -0.139 28.612 28.738 0.022 0.000 0.901 147 Q HN 0.474 nan 8.270 nan 0.000 0.422 148 K N 0.327 120.734 120.400 0.012 0.000 2.057 148 K HA -0.165 4.156 4.320 0.001 0.000 0.207 148 K C 2.144 178.755 176.600 0.019 0.000 1.049 148 K CA 1.105 57.396 56.287 0.008 0.000 0.931 148 K CB -0.098 32.392 32.500 -0.016 0.000 0.714 148 K HN 0.045 nan 8.250 nan 0.000 0.440 149 R N 0.418 120.919 120.500 0.002 0.000 2.115 149 R HA -0.029 4.311 4.340 0.001 0.000 0.226 149 R C 1.541 177.867 176.300 0.043 0.000 1.100 149 R CA 1.297 57.369 56.100 -0.048 0.000 0.980 149 R CB 0.028 30.130 30.300 -0.331 0.000 0.875 149 R HN 0.114 nan 8.270 nan 0.000 0.445 150 A N 0.576 123.471 122.820 0.125 0.000 2.345 150 A HA 0.097 4.418 4.320 0.001 0.000 0.225 150 A C 0.010 177.654 177.584 0.101 0.000 1.243 150 A CA -0.390 51.755 52.037 0.180 0.000 0.875 150 A CB -0.012 19.120 19.000 0.219 0.000 0.929 150 A HN 0.253 nan 8.150 nan 0.000 0.502 151 E N 0.256 120.498 120.200 0.070 0.000 2.529 151 E HA 0.217 4.568 4.350 0.001 0.000 0.259 151 E C 1.292 177.923 176.600 0.052 0.000 0.966 151 E CA 1.411 57.839 56.400 0.047 0.000 0.937 151 E CB 0.260 29.977 29.700 0.029 0.000 0.923 151 E HN 0.773 nan 8.360 nan 0.000 0.468 152 G N 4.652 113.470 108.800 0.030 0.000 2.284 152 G HA2 -0.312 3.649 3.960 0.001 0.000 0.230 152 G HA3 -0.312 3.649 3.960 0.001 0.000 0.230 152 G C 1.233 176.196 174.900 0.105 0.000 1.021 152 G CA 0.261 45.368 45.100 0.012 0.000 0.619 152 G HN 0.554 nan 8.290 nan 0.000 0.510 153 I N 2.181 122.837 120.570 0.142 0.000 2.099 153 I HA -0.207 3.964 4.170 0.001 0.000 0.239 153 I C 3.115 179.349 176.117 0.195 0.000 1.066 153 I CA 2.487 63.889 61.300 0.169 0.000 1.324 153 I CB -0.527 37.546 38.000 0.122 0.000 1.037 153 I HN 0.477 nan 8.210 nan 0.000 0.401 154 S N 0.482 116.278 115.700 0.161 0.000 2.399 154 S HA -0.183 4.287 4.470 0.001 0.000 0.231 154 S C 2.088 176.766 174.600 0.130 0.000 1.022 154 S CA 1.285 59.591 58.200 0.178 0.000 0.983 154 S CB -0.850 62.408 63.200 0.097 0.000 0.803 154 S HN 0.586 nan 8.310 nan 0.000 0.480 155 S N 0.694 116.414 115.700 0.033 0.000 2.383 155 S HA -0.086 4.385 4.470 0.001 0.000 0.227 155 S C 1.690 176.240 174.600 -0.083 0.000 1.026 155 S CA 0.743 58.907 58.200 -0.059 0.000 0.981 155 S CB -1.027 62.073 63.200 -0.165 0.000 0.818 155 S HN 0.547 nan 8.310 nan 0.000 0.472 156 Y N 0.696 120.981 120.300 -0.024 0.000 2.181 156 Y HA -0.028 4.523 4.550 0.001 0.000 0.288 156 Y C 2.422 178.301 175.900 -0.035 0.000 1.146 156 Y CA 1.375 59.428 58.100 -0.078 0.000 1.164 156 Y CB -0.844 37.496 38.460 -0.200 0.000 0.982 156 Y HN 0.214 nan 8.280 nan 0.000 0.515 157 Y N 0.189 120.572 120.300 0.137 0.000 2.200 157 Y HA -0.215 4.336 4.550 0.001 0.000 0.290 157 Y C 2.167 178.086 175.900 0.033 0.000 1.137 157 Y CA 1.395 59.530 58.100 0.058 0.000 1.163 157 Y CB -0.703 37.769 38.460 0.020 0.000 0.988 157 Y HN 0.110 nan 8.280 nan 0.000 0.518 158 D N -0.131 120.388 120.400 0.197 0.000 2.117 158 D HA -0.153 4.488 4.640 0.001 0.000 0.197 158 D C 1.931 178.280 176.300 0.081 0.000 0.987 158 D CA 1.540 55.600 54.000 0.100 0.000 0.829 158 D CB -0.262 40.574 40.800 0.060 0.000 0.961 158 D HN 0.464 nan 8.370 nan 0.000 0.460 159 E N -0.149 120.093 120.200 0.070 0.000 2.072 159 E HA -0.114 4.237 4.350 0.001 0.000 0.191 159 E C 2.029 178.682 176.600 0.089 0.000 0.985 159 E CA 0.185 56.622 56.400 0.061 0.000 0.801 159 E CB -0.057 29.655 29.700 0.020 0.000 0.750 159 E HN 0.102 nan 8.360 nan 0.000 0.452 160 L N 1.209 122.495 121.223 0.105 0.000 2.012 160 L HA -0.177 4.164 4.340 0.001 0.000 0.210 160 L C 2.031 178.965 176.870 0.107 0.000 1.073 160 L CA 1.593 56.497 54.840 0.107 0.000 0.748 160 L CB -0.266 41.863 42.059 0.117 0.000 0.891 160 L HN 0.109 nan 8.230 nan 0.000 0.431 161 I N -0.464 120.168 120.570 0.103 0.000 2.179 161 I HA -0.307 3.863 4.170 0.001 0.000 0.242 161 I C 2.578 178.738 176.117 0.071 0.000 1.088 161 I CA 1.753 63.097 61.300 0.074 0.000 1.357 161 I CB -0.365 37.662 38.000 0.045 0.000 1.051 161 I HN 0.448 nan 8.210 nan 0.000 0.409 162 E N 0.902 121.149 120.200 0.078 0.000 2.058 162 E HA -0.302 4.049 4.350 0.001 0.000 0.194 162 E C 2.345 179.051 176.600 0.176 0.000 0.997 162 E CA 1.538 57.991 56.400 0.089 0.000 0.801 162 E CB -0.108 29.664 29.700 0.119 0.000 0.746 162 E HN 0.379 nan 8.360 nan 0.000 0.450 163 M N 0.116 119.833 119.600 0.195 0.000 2.229 163 M HA -0.131 4.350 4.480 0.001 0.000 0.264 163 M C 1.924 178.368 176.300 0.240 0.000 1.063 163 M CA 1.481 56.924 55.300 0.239 0.000 1.114 163 M CB 0.069 32.750 32.600 0.136 0.000 1.387 163 M HN 0.093 nan 8.290 nan 0.000 0.420 164 T N -0.027 114.633 114.554 0.177 0.000 2.777 164 T HA -0.091 4.260 4.350 0.001 0.000 0.266 164 T C 1.809 176.608 174.700 0.165 0.000 1.040 164 T CA 1.756 63.964 62.100 0.181 0.000 1.141 164 T CB -0.158 68.788 68.868 0.130 0.000 0.868 164 T HN 0.437 nan 8.240 nan 0.000 0.444 165 S N 0.385 116.154 115.700 0.115 0.000 2.368 165 S HA -0.083 4.387 4.470 0.001 0.000 0.225 165 S C 1.775 176.398 174.600 0.039 0.000 1.030 165 S CA 1.011 59.240 58.200 0.049 0.000 0.999 165 S CB -0.473 62.670 63.200 -0.095 0.000 0.844 165 S HN 0.473 nan 8.310 nan 0.000 0.459 166 Y N 0.017 120.389 120.300 0.120 0.000 2.181 166 Y HA -0.158 4.393 4.550 0.001 0.000 0.288 166 Y C 2.138 178.123 175.900 0.142 0.000 1.146 166 Y CA 0.926 59.089 58.100 0.104 0.000 1.164 166 Y CB -0.649 37.879 38.460 0.112 0.000 0.982 166 Y HN 0.411 nan 8.280 nan 0.000 0.515 167 W N 0.322 121.714 121.300 0.154 0.000 2.355 167 W HA -0.205 4.455 4.660 0.001 0.000 0.309 167 W C 2.318 178.893 176.519 0.092 0.000 1.206 167 W CA 2.407 59.802 57.345 0.083 0.000 1.284 167 W CB -0.932 28.535 29.460 0.012 0.000 1.145 167 W HN 0.210 nan 8.180 nan 0.000 0.502 168 H N -1.113 117.961 119.070 0.007 0.000 2.389 168 H HA -0.151 4.405 4.556 0.001 0.000 0.299 168 H C 2.015 177.258 175.328 -0.142 0.000 1.081 168 H CA 1.455 57.386 56.048 -0.195 0.000 1.345 168 H CB -0.066 29.687 29.762 -0.016 0.000 1.393 168 H HN 0.069 nan 8.280 nan 0.000 0.520 169 L N -0.536 120.724 121.223 0.062 0.000 2.068 169 L HA -0.109 4.232 4.340 0.001 0.000 0.204 169 L C 1.463 178.300 176.870 -0.055 0.000 1.076 169 L CA 1.304 56.142 54.840 -0.003 0.000 0.753 169 L CB -0.139 41.910 42.059 -0.016 0.000 0.910 169 L HN 0.252 nan 8.230 nan 0.000 0.439 170 L N -1.962 119.215 121.223 -0.076 0.000 2.672 170 L HA 0.462 4.803 4.340 0.001 0.000 0.236 170 L C 1.035 177.830 176.870 -0.127 0.000 1.092 170 L CA 0.611 55.310 54.840 -0.234 0.000 0.887 170 L CB -0.795 40.913 42.059 -0.585 0.000 1.168 170 L HN 0.293 nan 8.230 nan 0.000 0.502 171 G N 0.430 109.210 108.800 -0.034 0.000 2.828 171 G HA2 -0.264 3.697 3.960 0.001 0.000 0.463 171 G HA3 -0.264 3.697 3.960 0.001 0.000 0.463 171 G C -0.153 174.937 174.900 0.317 0.000 1.394 171 G CA -0.305 44.816 45.100 0.035 0.000 0.862 171 G HN 0.222 nan 8.290 nan 0.000 0.540 172 E N -0.128 120.264 120.200 0.321 0.000 2.398 172 E HA 0.511 4.862 4.350 0.001 0.000 0.263 172 E C 0.918 177.638 176.600 0.200 0.000 1.046 172 E CA 1.396 57.975 56.400 0.298 0.000 0.908 172 E CB 0.435 30.269 29.700 0.224 0.000 0.963 172 E HN 2.162 nan 8.360 nan 0.000 0.431 173 G N 1.465 110.286 108.800 0.035 0.000 2.346 173 G HA2 -0.021 3.940 3.960 0.001 0.000 0.294 173 G HA3 -0.021 3.940 3.960 0.001 0.000 0.294 173 G C -1.074 173.525 174.900 -0.503 0.000 1.294 173 G CA -0.520 44.437 45.100 -0.239 0.000 0.962 173 G HN 0.494 nan 8.290 nan 0.000 0.508 174 T N 1.380 115.635 114.554 -0.498 0.000 2.770 174 T HA 0.678 5.028 4.350 0.001 0.000 0.297 174 T C -0.217 174.210 174.700 -0.455 0.000 0.997 174 T CA -0.040 61.836 62.100 -0.374 0.000 0.949 174 T CB 0.564 69.326 68.868 -0.176 0.000 0.941 174 T HN 0.583 nan 8.240 nan 0.000 0.457 175 H N 0.605 119.672 119.070 -0.004 0.000 2.754 175 H HA 0.737 5.294 4.556 0.001 0.000 0.352 175 H C 0.427 175.754 175.328 -0.002 0.000 1.213 175 H CA -0.950 55.102 56.048 0.006 0.000 1.244 175 H CB 1.480 31.255 29.762 0.021 0.000 1.843 175 H HN 0.594 nan 8.280 nan 0.000 0.587 176 T N -1.043 113.601 114.554 0.150 0.000 2.876 176 T HA 0.645 4.996 4.350 0.001 0.000 0.289 176 T C -1.134 173.619 174.700 0.089 0.000 1.014 176 T CA -0.839 61.311 62.100 0.083 0.000 0.986 176 T CB 1.106 70.006 68.868 0.054 0.000 1.021 176 T HN 0.302 nan 8.240 nan 0.000 0.458 177 V N 3.262 123.219 119.914 0.071 0.000 2.524 177 V HA 0.411 4.531 4.120 0.001 0.000 0.297 177 V C -0.361 175.767 176.094 0.056 0.000 1.035 177 V CA -1.137 61.209 62.300 0.076 0.000 0.867 177 V CB 1.205 33.094 31.823 0.111 0.000 1.004 177 V HN 1.064 nan 8.190 nan 0.000 0.426 178 N N 4.013 122.741 118.700 0.047 0.000 2.714 178 N HA -0.222 4.518 4.740 0.001 0.000 0.252 178 N C 1.194 176.722 175.510 0.029 0.000 1.014 178 N CA 1.685 54.757 53.050 0.036 0.000 0.735 178 N CB -0.932 37.578 38.487 0.037 0.000 0.924 178 N HN 1.606 nan 8.380 nan 0.000 0.540 179 G N -1.707 107.110 108.800 0.028 0.000 2.176 179 G HA2 -0.340 3.620 3.960 0.001 0.000 0.253 179 G HA3 -0.340 3.620 3.960 0.001 0.000 0.253 179 G C -0.097 174.813 174.900 0.017 0.000 0.979 179 G CA 0.792 45.904 45.100 0.020 0.000 0.641 179 G HN 0.667 nan 8.290 nan 0.000 0.530 180 K N 0.552 120.965 120.400 0.021 0.000 2.328 180 K HA 0.696 5.017 4.320 0.001 0.000 0.246 180 K C -0.614 175.992 176.600 0.009 0.000 0.955 180 K CA -0.743 55.551 56.287 0.011 0.000 0.817 180 K CB 1.242 33.747 32.500 0.009 0.000 1.208 180 K HN 0.025 nan 8.250 nan 0.000 0.432 181 T N 1.038 115.589 114.554 -0.004 0.000 2.832 181 T HA 0.283 4.634 4.350 0.001 0.000 0.296 181 T C -0.292 174.388 174.700 -0.033 0.000 0.968 181 T CA -0.423 61.669 62.100 -0.013 0.000 1.107 181 T CB 0.583 69.437 68.868 -0.023 0.000 0.916 181 T HN 0.326 nan 8.240 nan 0.000 0.517 182 V N 4.125 124.019 119.914 -0.033 0.000 2.447 182 V HA 0.326 4.447 4.120 0.001 0.000 0.292 182 V C 0.143 176.203 176.094 -0.057 0.000 1.021 182 V CA -0.837 61.407 62.300 -0.094 0.000 0.850 182 V CB 1.897 33.624 31.823 -0.159 0.000 1.005 182 V HN 0.961 nan 8.190 nan 0.000 0.426 183 T N 4.650 119.154 114.554 -0.083 0.000 2.767 183 T HA 0.549 4.899 4.350 0.001 0.000 0.288 183 T C -0.202 174.483 174.700 -0.024 0.000 0.963 183 T CA -0.297 61.763 62.100 -0.068 0.000 1.019 183 T CB 1.542 70.370 68.868 -0.068 0.000 0.923 183 T HN 0.319 nan 8.240 nan 0.000 0.468 184 V N 3.394 123.337 119.914 0.048 0.000 2.384 184 V HA 0.629 4.749 4.120 0.001 0.000 0.287 184 V C 0.040 176.185 176.094 0.085 0.000 1.020 184 V CA -0.631 61.744 62.300 0.125 0.000 0.850 184 V CB 1.668 33.680 31.823 0.315 0.000 0.987 184 V HN 0.917 nan 8.190 nan 0.000 0.436 185 S N 4.894 120.607 115.700 0.022 0.000 2.561 185 S HA 0.467 4.938 4.470 0.001 0.000 0.303 185 S C 0.650 175.176 174.600 -0.124 0.000 1.110 185 S CA -0.647 57.535 58.200 -0.029 0.000 1.034 185 S CB 1.578 64.747 63.200 -0.053 0.000 1.010 185 S HN 0.710 nan 8.310 nan 0.000 0.482 186 L N 4.551 125.677 121.223 -0.160 0.000 2.093 186 L HA -0.012 4.329 4.340 0.001 0.000 0.208 186 L C 2.670 179.290 176.870 -0.417 0.000 1.085 186 L CA 1.301 55.894 54.840 -0.412 0.000 0.755 186 L CB -0.306 41.573 42.059 -0.300 0.000 0.904 186 L HN 0.862 nan 8.230 nan 0.000 0.435 187 R N -0.033 120.320 120.500 -0.245 0.000 2.073 187 R HA -0.270 4.071 4.340 0.001 0.000 0.234 187 R C 2.159 178.341 176.300 -0.196 0.000 1.134 187 R CA 1.970 57.945 56.100 -0.208 0.000 0.952 187 R CB -0.109 30.114 30.300 -0.127 0.000 0.850 187 R HN 0.270 nan 8.270 nan 0.000 0.433 188 E N 0.681 120.787 120.200 -0.157 0.000 2.150 188 E HA -0.154 4.197 4.350 0.001 0.000 0.193 188 E C 1.863 178.377 176.600 -0.144 0.000 0.985 188 E CA 0.998 57.327 56.400 -0.117 0.000 0.814 188 E CB -0.288 29.365 29.700 -0.078 0.000 0.752 188 E HN 0.406 nan 8.360 nan 0.000 0.466 189 L N 0.061 121.139 121.223 -0.241 0.000 2.093 189 L HA -0.131 4.210 4.340 0.001 0.000 0.208 189 L C 2.042 178.746 176.870 -0.277 0.000 1.085 189 L CA 1.342 56.026 54.840 -0.260 0.000 0.755 189 L CB -0.166 41.622 42.059 -0.452 0.000 0.904 189 L HN 0.148 nan 8.230 nan 0.000 0.435 190 K N -0.089 120.036 120.400 -0.458 0.000 2.057 190 K HA -0.257 4.064 4.320 0.001 0.000 0.207 190 K C 2.081 178.635 176.600 -0.077 0.000 1.049 190 K CA 1.511 57.604 56.287 -0.323 0.000 0.931 190 K CB -0.095 32.182 32.500 -0.371 0.000 0.714 190 K HN 0.224 nan 8.250 nan 0.000 0.440 191 K N 1.365 121.713 120.400 -0.088 0.000 2.026 191 K HA -0.164 4.156 4.320 0.001 0.000 0.208 191 K C 1.920 178.556 176.600 0.059 0.000 1.048 191 K CA 1.342 57.629 56.287 -0.001 0.000 0.929 191 K CB 0.161 32.648 32.500 -0.021 0.000 0.713 191 K HN -0.111 nan 8.250 nan 0.000 0.439 192 K N 0.902 121.318 120.400 0.026 0.000 2.063 192 K HA -0.176 4.144 4.320 0.001 0.000 0.208 192 K C 2.182 178.811 176.600 0.048 0.000 1.048 192 K CA 1.068 57.389 56.287 0.057 0.000 0.928 192 K CB -0.542 31.987 32.500 0.047 0.000 0.713 192 K HN 0.216 nan 8.250 nan 0.000 0.442 193 L N 0.227 121.478 121.223 0.046 0.000 2.017 193 L HA -0.188 4.153 4.340 0.001 0.000 0.208 193 L C 2.373 179.216 176.870 -0.045 0.000 1.073 193 L CA 1.576 56.404 54.840 -0.019 0.000 0.745 193 L CB -0.765 41.294 42.059 -0.001 0.000 0.894 193 L HN 0.153 nan 8.230 nan 0.000 0.432 194 Y N -0.326 119.924 120.300 -0.082 0.000 2.128 194 Y HA -0.286 4.265 4.550 0.001 0.000 0.284 194 Y C 2.286 178.136 175.900 -0.083 0.000 1.154 194 Y CA 2.211 60.271 58.100 -0.067 0.000 1.149 194 Y CB -0.147 38.294 38.460 -0.032 0.000 0.976 194 Y HN 0.182 nan 8.280 nan 0.000 0.505 195 L N -1.247 119.979 121.223 0.005 0.000 2.141 195 L HA -0.245 4.096 4.340 0.001 0.000 0.209 195 L C 2.808 179.451 176.870 -0.378 0.000 1.094 195 L CA 1.124 55.870 54.840 -0.157 0.000 0.763 195 L CB -0.806 41.245 42.059 -0.014 0.000 0.908 195 L HN 0.472 nan 8.230 nan 0.000 0.437 196 C N 0.419 119.558 119.300 -0.268 0.000 2.429 196 C HA -0.146 4.314 4.460 0.001 0.000 0.277 196 C C 2.736 177.505 174.990 -0.368 0.000 1.262 196 C CA 0.615 59.420 59.018 -0.356 0.000 1.733 196 C CB -0.737 26.890 27.740 -0.189 0.000 2.010 196 C HN 0.423 nan 8.230 nan 0.000 0.483 197 L N -0.021 121.040 121.223 -0.269 0.000 2.093 197 L HA -0.119 4.222 4.340 0.001 0.000 0.208 197 L C 2.679 179.414 176.870 -0.225 0.000 1.085 197 L CA 1.544 56.279 54.840 -0.176 0.000 0.755 197 L CB -0.644 41.325 42.059 -0.149 0.000 0.904 197 L HN 0.323 nan 8.230 nan 0.000 0.435 198 M N -0.238 119.137 119.600 -0.374 0.000 2.117 198 M HA -0.171 4.310 4.480 0.001 0.000 0.262 198 M C 2.425 178.483 176.300 -0.405 0.000 1.065 198 M CA 1.766 56.860 55.300 -0.343 0.000 1.114 198 M CB -0.350 32.021 32.600 -0.382 0.000 1.361 198 M HN 0.056 nan 8.290 nan 0.000 0.408 199 S N -0.832 114.559 115.700 -0.514 0.000 2.383 199 S HA -0.087 4.384 4.470 0.001 0.000 0.227 199 S C 1.934 176.353 174.600 -0.302 0.000 1.026 199 S CA 1.375 59.250 58.200 -0.541 0.000 0.981 199 S CB -0.526 62.193 63.200 -0.802 0.000 0.818 199 S HN 0.382 nan 8.310 nan 0.000 0.472 200 V N 3.012 122.802 119.914 -0.207 0.000 2.427 200 V HA -0.135 3.985 4.120 0.001 0.000 0.248 200 V C 2.380 178.543 176.094 0.115 0.000 1.051 200 V CA 1.411 63.723 62.300 0.020 0.000 1.048 200 V CB -0.720 31.201 31.823 0.165 0.000 0.666 200 V HN 0.579 nan 8.190 nan 0.000 0.456 201 N N 0.695 119.424 118.700 0.048 0.000 2.166 201 N HA -0.172 4.568 4.740 0.001 0.000 0.186 201 N C 1.849 177.433 175.510 0.123 0.000 1.019 201 N CA 1.637 54.755 53.050 0.114 0.000 0.856 201 N CB 0.049 38.601 38.487 0.109 0.000 0.993 201 N HN 0.462 nan 8.380 nan 0.000 0.426 202 A N 1.597 124.396 122.820 -0.034 0.000 1.969 202 A HA -0.055 4.265 4.320 0.001 0.000 0.218 202 A C 2.322 179.944 177.584 0.065 0.000 1.169 202 A CA 0.562 52.584 52.037 -0.024 0.000 0.635 202 A CB -0.610 18.149 19.000 -0.402 0.000 0.810 202 A HN 0.415 nan 8.150 nan 0.000 0.445 203 L N -0.560 120.701 121.223 0.063 0.000 2.017 203 L HA -0.179 4.161 4.340 0.001 0.000 0.208 203 L C 2.410 179.452 176.870 0.287 0.000 1.073 203 L CA 2.065 56.983 54.840 0.130 0.000 0.745 203 L CB -0.287 41.857 42.059 0.142 0.000 0.894 203 L HN 0.477 nan 8.230 nan 0.000 0.432 204 E N -0.524 119.891 120.200 0.358 0.000 2.170 204 E HA -0.082 4.269 4.350 0.001 0.000 0.191 204 E C 2.000 178.897 176.600 0.497 0.000 0.981 204 E CA 0.829 57.516 56.400 0.478 0.000 0.830 204 E CB -0.013 29.969 29.700 0.469 0.000 0.775 204 E HN 0.630 nan 8.360 nan 0.000 0.470 205 A N 0.648 123.675 122.820 0.345 0.000 2.030 205 A HA 0.086 4.406 4.320 0.001 0.000 0.215 205 A C 1.946 179.630 177.584 0.165 0.000 1.164 205 A CA 0.359 52.527 52.037 0.218 0.000 0.697 205 A CB 0.082 19.146 19.000 0.106 0.000 0.827 205 A HN 0.275 nan 8.150 nan 0.000 0.457 206 I N -2.383 118.318 120.570 0.218 0.000 3.673 206 I HA 0.101 4.272 4.170 0.001 0.000 0.281 206 I C 2.181 178.399 176.117 0.168 0.000 1.182 206 I CA 0.121 61.521 61.300 0.166 0.000 1.391 206 I CB 0.012 38.097 38.000 0.141 0.000 1.383 206 I HN 0.140 nan 8.210 nan 0.000 0.456 207 R N 0.216 120.789 120.500 0.121 0.000 2.073 207 R HA -0.136 4.205 4.340 0.001 0.000 0.234 207 R C 2.173 178.388 176.300 -0.142 0.000 1.134 207 R CA 1.817 57.930 56.100 0.022 0.000 0.952 207 R CB -0.512 29.778 30.300 -0.018 0.000 0.850 207 R HN 0.277 nan 8.270 nan 0.000 0.433 208 F N -0.188 119.682 119.950 -0.133 0.000 2.186 208 F HA -0.158 4.369 4.527 0.001 0.000 0.299 208 F C 1.917 177.130 175.800 -0.978 0.000 1.090 208 F CA 1.240 58.915 58.000 -0.543 0.000 1.307 208 F CB -0.310 38.397 39.000 -0.487 0.000 1.019 208 F HN -0.037 nan 8.300 nan 0.000 0.489 209 Y N -0.982 119.144 120.300 -0.289 0.000 2.242 209 Y HA -0.184 4.367 4.550 0.001 0.000 0.291 209 Y C 2.422 178.429 175.900 0.179 0.000 1.137 209 Y CA 1.208 59.293 58.100 -0.025 0.000 1.181 209 Y CB -0.924 37.676 38.460 0.233 0.000 0.989 209 Y HN -0.205 nan 8.280 nan 0.000 0.527 210 V N -0.320 119.740 119.914 0.245 0.000 2.343 210 V HA -0.312 3.809 4.120 0.001 0.000 0.247 210 V C 2.416 178.585 176.094 0.124 0.000 1.051 210 V CA 2.069 64.536 62.300 0.278 0.000 1.036 210 V CB -1.114 30.819 31.823 0.184 0.000 0.654 210 V HN 0.578 nan 8.190 nan 0.000 0.451 211 S N 0.260 115.900 115.700 -0.100 0.000 2.382 211 S HA -0.191 4.280 4.470 0.001 0.000 0.228 211 S C 1.890 176.499 174.600 0.015 0.000 1.027 211 S CA 1.455 59.573 58.200 -0.136 0.000 0.991 211 S CB -0.693 62.317 63.200 -0.315 0.000 0.823 211 S HN 0.439 nan 8.310 nan 0.000 0.469 212 F N 2.714 122.664 119.950 -0.000 0.000 2.216 212 F HA 0.243 4.770 4.527 0.001 0.000 0.300 212 F C 2.851 178.620 175.800 -0.051 0.000 1.085 212 F CA -0.255 57.650 58.000 -0.159 0.000 1.326 212 F CB -1.465 37.536 39.000 0.001 0.000 1.027 212 F HN 0.344 nan 8.300 nan 0.000 0.497 213 A N -0.716 122.269 122.820 0.276 0.000 1.877 213 A HA -0.241 4.079 4.320 0.001 0.000 0.216 213 A C 2.471 180.223 177.584 0.280 0.000 1.186 213 A CA 1.732 53.878 52.037 0.182 0.000 0.620 213 A CB -1.572 17.392 19.000 -0.059 0.000 0.822 213 A HN 0.526 nan 8.150 nan 0.000 0.443 214 C N -0.447 119.000 119.300 0.245 0.000 2.436 214 C HA -0.090 4.370 4.460 0.001 0.000 0.277 214 C C 3.091 178.246 174.990 0.276 0.000 1.241 214 C CA 1.806 60.994 59.018 0.284 0.000 1.721 214 C CB -1.336 26.591 27.740 0.312 0.000 2.043 214 C HN 0.567 nan 8.230 nan 0.000 0.472 215 S N 0.537 116.314 115.700 0.128 0.000 2.368 215 S HA -0.095 4.376 4.470 0.001 0.000 0.225 215 S C 1.363 175.979 174.600 0.028 0.000 1.030 215 S CA 1.730 59.976 58.200 0.077 0.000 0.999 215 S CB -0.549 62.485 63.200 -0.277 0.000 0.844 215 S HN 0.647 nan 8.310 nan 0.000 0.459 216 F N 1.752 121.741 119.950 0.065 0.000 2.502 216 F HA 0.241 4.769 4.527 0.002 0.000 0.298 216 F C 2.362 178.044 175.800 -0.196 0.000 1.111 216 F CA -0.316 57.522 58.000 -0.271 0.000 1.445 216 F CB -1.102 37.728 39.000 -0.284 0.000 1.081 216 F HN 0.165 nan 8.300 nan 0.000 0.558 217 A N -0.361 122.534 122.820 0.125 0.000 1.972 217 A HA -0.149 4.172 4.320 0.001 0.000 0.219 217 A C 1.994 179.392 177.584 -0.310 0.000 1.169 217 A CA 1.303 53.197 52.037 -0.238 0.000 0.635 217 A CB -1.148 17.778 19.000 -0.123 0.000 0.810 217 A HN 0.281 nan 8.150 nan 0.000 0.446 218 F N 0.110 120.034 119.950 -0.042 0.000 2.146 218 F HA -0.016 4.512 4.527 0.001 0.000 0.298 218 F C 2.783 178.513 175.800 -0.117 0.000 1.096 218 F CA 0.917 58.884 58.000 -0.054 0.000 1.275 218 F CB -0.615 38.394 39.000 0.015 0.000 1.008 218 F HN 0.241 nan 8.300 nan 0.000 0.480 219 A N -0.206 122.603 122.820 -0.018 0.000 1.978 219 A HA -0.177 4.144 4.320 0.001 0.000 0.220 219 A C 2.187 179.727 177.584 -0.074 0.000 1.170 219 A CA 1.607 53.534 52.037 -0.183 0.000 0.636 219 A CB -0.549 18.014 19.000 -0.728 0.000 0.810 219 A HN 0.279 nan 8.150 nan 0.000 0.448 220 E N -0.038 120.082 120.200 -0.132 0.000 2.153 220 E HA -0.130 4.221 4.350 0.001 0.000 0.194 220 E C 1.668 178.230 176.600 -0.064 0.000 0.988 220 E CA 0.762 57.125 56.400 -0.061 0.000 0.811 220 E CB -0.224 29.255 29.700 -0.368 0.000 0.746 220 E HN 0.591 nan 8.360 nan 0.000 0.466 221 R N 1.036 121.484 120.500 -0.086 0.000 2.325 221 R HA -0.008 4.333 4.340 0.001 0.000 0.214 221 R C 0.543 176.846 176.300 0.005 0.000 0.961 221 R CA 0.128 56.199 56.100 -0.049 0.000 1.086 221 R CB 0.021 30.286 30.300 -0.059 0.000 1.037 221 R HN 0.098 nan 8.270 nan 0.000 0.493 222 E N 0.608 120.827 120.200 0.032 0.000 3.070 222 E HA -0.225 4.126 4.350 0.001 0.000 0.285 222 E C -1.293 175.329 176.600 0.036 0.000 0.972 222 E CA 0.727 57.156 56.400 0.048 0.000 0.915 222 E CB -1.314 28.406 29.700 0.034 0.000 1.466 222 E HN 0.361 nan 8.360 nan 0.000 0.432 223 L N 0.482 121.732 121.223 0.045 0.000 2.333 223 L HA 0.471 4.812 4.340 0.001 0.000 0.269 223 L C 1.017 177.885 176.870 -0.003 0.000 1.010 223 L CA -1.075 53.781 54.840 0.027 0.000 0.818 223 L CB 1.235 43.338 42.059 0.074 0.000 1.306 223 L HN -0.007 nan 8.230 nan 0.000 0.430 224 M N 0.570 120.107 119.600 -0.106 0.000 2.253 224 M HA -0.190 4.291 4.480 0.001 0.000 0.195 224 M C 0.776 177.047 176.300 -0.048 0.000 0.512 224 M CA 0.678 55.869 55.300 -0.182 0.000 0.442 224 M CB -1.963 30.407 32.600 -0.383 0.000 1.189 224 M HN 0.751 nan 8.290 nan 0.000 0.923 225 E N -0.582 119.609 120.200 -0.014 0.000 2.285 225 E HA 0.026 4.377 4.350 0.001 0.000 0.194 225 E C 1.986 178.614 176.600 0.046 0.000 0.997 225 E CA 0.978 57.399 56.400 0.035 0.000 0.845 225 E CB 0.172 29.904 29.700 0.055 0.000 0.782 225 E HN 0.812 nan 8.360 nan 0.000 0.491 226 G N 2.076 110.887 108.800 0.019 0.000 2.404 226 G HA2 -0.301 3.660 3.960 0.001 0.000 0.215 226 G HA3 -0.301 3.660 3.960 0.001 0.000 0.215 226 G C 1.435 176.367 174.900 0.053 0.000 1.174 226 G CA 0.664 45.784 45.100 0.033 0.000 0.780 226 G HN 0.208 nan 8.290 nan 0.000 0.537 227 N N 1.542 120.271 118.700 0.049 0.000 2.069 227 N HA -0.167 4.574 4.740 0.001 0.000 0.191 227 N C 2.502 178.064 175.510 0.087 0.000 1.031 227 N CA 1.702 54.815 53.050 0.105 0.000 0.852 227 N CB -0.295 38.307 38.487 0.193 0.000 1.018 227 N HN 0.221 nan 8.380 nan 0.000 0.423 228 A N 1.233 124.101 122.820 0.080 0.000 1.917 228 A HA -0.171 4.150 4.320 0.001 0.000 0.219 228 A C 2.251 179.955 177.584 0.200 0.000 1.182 228 A CA 1.612 53.725 52.037 0.125 0.000 0.633 228 A CB -0.501 18.522 19.000 0.038 0.000 0.819 228 A HN 0.430 nan 8.150 nan 0.000 0.448 229 K N -0.669 119.803 120.400 0.120 0.000 2.097 229 K HA -0.017 4.303 4.320 0.001 0.000 0.206 229 K C 1.804 178.351 176.600 -0.089 0.000 1.049 229 K CA 1.457 57.774 56.287 0.049 0.000 0.933 229 K CB -0.309 32.205 32.500 0.024 0.000 0.717 229 K HN 0.549 nan 8.250 nan 0.000 0.442 230 I N 0.954 121.481 120.570 -0.072 0.000 2.202 230 I HA -0.244 3.926 4.170 0.001 0.000 0.242 230 I C 1.961 177.938 176.117 -0.233 0.000 1.091 230 I CA 0.758 61.940 61.300 -0.196 0.000 1.368 230 I CB -0.171 37.838 38.000 0.014 0.000 1.058 230 I HN 0.097 nan 8.210 nan 0.000 0.410 231 I N 0.661 121.184 120.570 -0.080 0.000 2.361 231 I HA -0.257 3.914 4.170 0.001 0.000 0.251 231 I C 2.579 178.626 176.117 -0.118 0.000 1.133 231 I CA 1.359 62.575 61.300 -0.140 0.000 1.413 231 I CB -1.405 36.421 38.000 -0.289 0.000 1.073 231 I HN 0.313 nan 8.210 nan 0.000 0.424 232 R N 1.152 121.719 120.500 0.111 0.000 2.091 232 R HA -0.169 4.172 4.340 0.001 0.000 0.238 232 R C 2.379 178.500 176.300 -0.298 0.000 1.136 232 R CA 1.411 57.531 56.100 0.034 0.000 0.959 232 R CB -0.177 30.142 30.300 0.033 0.000 0.856 232 R HN 0.297 nan 8.270 nan 0.000 0.437 233 L N 0.272 121.179 121.223 -0.527 0.000 2.056 233 L HA -0.162 4.178 4.340 0.001 0.000 0.207 233 L C 2.489 179.010 176.870 -0.582 0.000 1.078 233 L CA 1.098 55.427 54.840 -0.851 0.000 0.749 233 L CB -0.320 40.651 42.059 -1.814 0.000 0.901 233 L HN 0.260 nan 8.230 nan 0.000 0.433 234 I N -0.039 120.223 120.570 -0.514 0.000 2.179 234 I HA -0.294 3.877 4.170 0.001 0.000 0.242 234 I C 2.787 178.714 176.117 -0.317 0.000 1.088 234 I CA 1.214 62.247 61.300 -0.446 0.000 1.357 234 I CB -0.394 37.326 38.000 -0.467 0.000 1.051 234 I HN 0.211 nan 8.210 nan 0.000 0.409 235 A N 0.528 123.051 122.820 -0.495 0.000 1.972 235 A HA -0.251 4.070 4.320 0.001 0.000 0.219 235 A C 2.411 179.898 177.584 -0.161 0.000 1.169 235 A CA 1.686 53.395 52.037 -0.545 0.000 0.635 235 A CB -0.635 17.837 19.000 -0.881 0.000 0.810 235 A HN 0.360 nan 8.150 nan 0.000 0.446 236 R N -0.398 119.991 120.500 -0.185 0.000 2.075 236 R HA -0.148 4.193 4.340 0.001 0.000 0.232 236 R C 1.362 177.691 176.300 0.048 0.000 1.126 236 R CA 1.726 57.748 56.100 -0.131 0.000 0.963 236 R CB -0.270 29.798 30.300 -0.386 0.000 0.858 236 R HN 0.452 nan 8.270 nan 0.000 0.435 237 D N 0.503 120.949 120.400 0.077 0.000 2.097 237 D HA -0.151 4.489 4.640 0.001 0.000 0.195 237 D C 1.812 177.958 176.300 -0.258 0.000 0.989 237 D CA 1.020 55.089 54.000 0.114 0.000 0.827 237 D CB -0.194 40.810 40.800 0.339 0.000 0.966 237 D HN 0.212 nan 8.370 nan 0.000 0.456 238 E N 0.842 120.968 120.200 -0.122 0.000 2.160 238 E HA -0.141 4.210 4.350 0.001 0.000 0.195 238 E C 2.050 178.763 176.600 0.189 0.000 0.991 238 E CA 0.774 57.174 56.400 0.000 0.000 0.810 238 E CB -0.313 29.525 29.700 0.231 0.000 0.742 238 E HN 0.238 nan 8.360 nan 0.000 0.466 239 A N 1.073 124.034 122.820 0.235 0.000 1.933 239 A HA -0.149 4.171 4.320 0.001 0.000 0.218 239 A C 2.377 180.075 177.584 0.190 0.000 1.175 239 A CA 1.120 53.318 52.037 0.268 0.000 0.628 239 A CB -0.633 18.517 19.000 0.248 0.000 0.814 239 A HN 0.198 nan 8.150 nan 0.000 0.444 240 L N -1.579 119.748 121.223 0.174 0.000 2.056 240 L HA -0.187 4.154 4.340 0.001 0.000 0.207 240 L C 2.533 179.556 176.870 0.255 0.000 1.078 240 L CA 1.621 56.567 54.840 0.177 0.000 0.749 240 L CB -0.957 41.269 42.059 0.278 0.000 0.901 240 L HN 0.547 nan 8.230 nan 0.000 0.433 241 H N 0.230 119.418 119.070 0.196 0.000 2.352 241 H HA -0.175 4.382 4.556 0.001 0.000 0.299 241 H C 2.247 177.544 175.328 -0.052 0.000 1.097 241 H CA 1.431 57.448 56.048 -0.050 0.000 1.311 241 H CB -0.076 29.664 29.762 -0.037 0.000 1.377 241 H HN 0.312 nan 8.280 nan 0.000 0.504 242 L N -0.970 120.383 121.223 0.217 0.000 2.240 242 L HA 0.041 4.382 4.340 0.001 0.000 0.211 242 L C 2.037 178.980 176.870 0.121 0.000 1.106 242 L CA 1.320 56.262 54.840 0.170 0.000 0.793 242 L CB -0.691 41.490 42.059 0.204 0.000 0.927 242 L HN -0.053 nan 8.230 nan 0.000 0.446 243 T N 0.551 115.171 114.554 0.109 0.000 2.821 243 T HA -0.032 4.318 4.350 0.001 0.000 0.267 243 T C 1.855 176.615 174.700 0.099 0.000 1.046 243 T CA 1.435 63.593 62.100 0.097 0.000 1.139 243 T CB -0.752 68.124 68.868 0.015 0.000 0.871 243 T HN 0.634 nan 8.240 nan 0.000 0.454 244 G N 1.682 110.496 108.800 0.023 0.000 2.404 244 G HA2 -0.228 3.733 3.960 0.001 0.000 0.215 244 G HA3 -0.228 3.733 3.960 0.001 0.000 0.215 244 G C 1.864 176.895 174.900 0.219 0.000 1.174 244 G CA 1.628 46.778 45.100 0.084 0.000 0.780 244 G HN 0.602 nan 8.290 nan 0.000 0.537 245 T N -1.179 113.444 114.554 0.114 0.000 2.867 245 T HA -0.063 4.287 4.350 0.001 0.000 0.268 245 T C 2.221 177.005 174.700 0.139 0.000 1.057 245 T CA 1.475 63.666 62.100 0.152 0.000 1.136 245 T CB -0.293 68.654 68.868 0.131 0.000 0.874 245 T HN 0.390 nan 8.240 nan 0.000 0.466 246 Q N 0.174 120.041 119.800 0.111 0.000 2.050 246 Q HA -0.145 4.196 4.340 0.001 0.000 0.202 246 Q C 2.461 178.454 176.000 -0.013 0.000 0.980 246 Q CA 1.632 57.458 55.803 0.037 0.000 0.840 246 Q CB -0.303 28.438 28.738 0.005 0.000 0.898 246 Q HN 0.729 nan 8.270 nan 0.000 0.424 247 H N -0.079 118.989 119.070 -0.003 0.000 2.357 247 H HA -0.056 4.501 4.556 0.001 0.000 0.301 247 H C 2.188 177.547 175.328 0.052 0.000 1.082 247 H CA 1.265 57.284 56.048 -0.049 0.000 1.342 247 H CB -0.004 29.630 29.762 -0.213 0.000 1.389 247 H HN 0.287 nan 8.280 nan 0.000 0.511 248 M N 0.306 120.098 119.600 0.319 0.000 2.065 248 M HA -0.187 4.294 4.480 0.001 0.000 0.259 248 M C 2.521 178.952 176.300 0.219 0.000 1.069 248 M CA 1.503 57.008 55.300 0.341 0.000 1.110 248 M CB -0.316 32.522 32.600 0.396 0.000 1.328 248 M HN 0.136 nan 8.290 nan 0.000 0.405 249 L N -0.042 121.269 121.223 0.147 0.000 2.046 249 L HA -0.237 4.104 4.340 0.001 0.000 0.208 249 L C 2.211 179.162 176.870 0.135 0.000 1.077 249 L CA 0.964 55.873 54.840 0.114 0.000 0.747 249 L CB -0.832 41.230 42.059 0.006 0.000 0.896 249 L HN 0.355 nan 8.230 nan 0.000 0.432 250 N N 0.010 118.736 118.700 0.044 0.000 2.188 250 N HA -0.111 4.630 4.740 0.001 0.000 0.184 250 N C 1.940 177.460 175.510 0.017 0.000 1.018 250 N CA 1.139 54.192 53.050 0.005 0.000 0.858 250 N CB -0.229 38.199 38.487 -0.099 0.000 0.989 250 N HN 0.305 nan 8.380 nan 0.000 0.426 251 L N 0.480 121.704 121.223 0.002 0.000 2.093 251 L HA -0.052 4.288 4.340 0.001 0.000 0.208 251 L C 2.145 179.063 176.870 0.079 0.000 1.085 251 L CA 0.662 55.490 54.840 -0.020 0.000 0.755 251 L CB -0.319 41.623 42.059 -0.195 0.000 0.904 251 L HN 0.104 nan 8.230 nan 0.000 0.435 252 L N -0.185 121.131 121.223 0.155 0.000 2.109 252 L HA -0.158 4.183 4.340 0.001 0.000 0.207 252 L C 2.866 179.819 176.870 0.139 0.000 1.086 252 L CA 1.216 56.180 54.840 0.207 0.000 0.760 252 L CB -0.487 41.777 42.059 0.342 0.000 0.910 252 L HN 0.361 nan 8.230 nan 0.000 0.437 253 R N 0.065 120.654 120.500 0.148 0.000 2.119 253 R HA -0.067 4.273 4.340 0.001 0.000 0.222 253 R C 2.306 178.629 176.300 0.038 0.000 1.088 253 R CA 1.271 57.413 56.100 0.070 0.000 0.984 253 R CB -0.683 29.683 30.300 0.111 0.000 0.884 253 R HN 0.298 nan 8.270 nan 0.000 0.447 254 S N -0.080 115.648 115.700 0.046 0.000 2.442 254 S HA 0.028 4.498 4.470 0.001 0.000 0.236 254 S C 1.686 176.309 174.600 0.038 0.000 1.007 254 S CA 0.865 59.085 58.200 0.033 0.000 0.965 254 S CB -0.328 62.890 63.200 0.031 0.000 0.773 254 S HN 0.740 nan 8.310 nan 0.000 0.504 255 G N 0.470 109.301 108.800 0.050 0.000 2.176 255 G HA2 -0.224 3.737 3.960 0.001 0.000 0.253 255 G HA3 -0.224 3.737 3.960 0.001 0.000 0.253 255 G C 0.979 175.925 174.900 0.077 0.000 0.979 255 G CA 0.322 45.454 45.100 0.053 0.000 0.641 255 G HN 1.323 nan 8.290 nan 0.000 0.530 256 A N -0.220 122.656 122.820 0.094 0.000 2.067 256 A HA 0.278 4.599 4.320 0.001 0.000 0.219 256 A C 1.803 179.493 177.584 0.177 0.000 1.158 256 A CA 2.389 54.501 52.037 0.125 0.000 0.661 256 A CB -0.212 18.875 19.000 0.143 0.000 0.801 256 A HN 0.543 nan 8.150 nan 0.000 0.452 257 D N -1.439 119.078 120.400 0.195 0.000 2.338 257 D HA 0.045 4.686 4.640 0.001 0.000 0.224 257 D C -0.366 176.050 176.300 0.193 0.000 0.967 257 D CA 0.736 54.885 54.000 0.248 0.000 0.896 257 D CB 0.339 41.310 40.800 0.286 0.000 1.028 257 D HN 0.245 nan 8.370 nan 0.000 0.493 258 D N -1.448 119.049 120.400 0.162 0.000 2.613 258 D HA 0.216 4.857 4.640 0.001 0.000 0.230 258 D C -2.237 174.117 176.300 0.089 0.000 1.365 258 D CA -1.761 52.321 54.000 0.136 0.000 0.976 258 D CB 1.934 42.839 40.800 0.176 0.000 1.415 258 D HN -0.190 nan 8.370 nan 0.000 0.589 259 P HA -0.135 nan 4.420 nan 0.000 0.216 259 P C 1.050 178.357 177.300 0.013 0.000 1.150 259 P CA 0.956 64.078 63.100 0.036 0.000 0.843 259 P CB 0.379 32.098 31.700 0.032 0.000 0.787 260 E N -1.219 118.988 120.200 0.011 0.000 2.106 260 E HA -0.204 4.147 4.350 0.001 0.000 0.192 260 E C 1.869 178.441 176.600 -0.047 0.000 0.984 260 E CA 1.014 57.401 56.400 -0.022 0.000 0.806 260 E CB -0.374 29.308 29.700 -0.030 0.000 0.750 260 E HN -0.030 nan 8.360 nan 0.000 0.458 261 M N 0.642 120.232 119.600 -0.016 0.000 2.213 261 M HA -0.021 4.459 4.480 0.001 0.000 0.263 261 M C 1.964 178.198 176.300 -0.110 0.000 1.062 261 M CA 1.576 56.852 55.300 -0.041 0.000 1.105 261 M CB -0.464 32.182 32.600 0.078 0.000 1.385 261 M HN 0.234 nan 8.290 nan 0.000 0.417 262 A N -0.379 122.410 122.820 -0.051 0.000 1.898 262 A HA -0.181 4.139 4.320 0.001 0.000 0.216 262 A C 1.996 179.522 177.584 -0.097 0.000 1.181 262 A CA 1.854 53.854 52.037 -0.062 0.000 0.620 262 A CB -0.768 18.224 19.000 -0.014 0.000 0.819 262 A HN 0.638 nan 8.150 nan 0.000 0.442 263 E N -0.250 119.902 120.200 -0.080 0.000 2.077 263 E HA -0.150 4.201 4.350 0.001 0.000 0.193 263 E C 1.870 178.398 176.600 -0.120 0.000 0.989 263 E CA 1.196 57.548 56.400 -0.081 0.000 0.800 263 E CB -0.331 29.333 29.700 -0.060 0.000 0.746 263 E HN 0.687 nan 8.360 nan 0.000 0.452 264 I N 1.411 121.884 120.570 -0.161 0.000 2.226 264 I HA -0.273 3.898 4.170 0.001 0.000 0.245 264 I C 2.602 178.528 176.117 -0.318 0.000 1.100 264 I CA 0.955 62.128 61.300 -0.211 0.000 1.374 264 I CB -0.296 37.572 38.000 -0.220 0.000 1.057 264 I HN 0.085 nan 8.210 nan 0.000 0.413 265 A N 0.393 122.918 122.820 -0.493 0.000 1.883 265 A HA -0.293 4.027 4.320 0.001 0.000 0.217 265 A C 2.207 179.660 177.584 -0.219 0.000 1.186 265 A CA 2.208 53.867 52.037 -0.629 0.000 0.624 265 A CB -0.632 18.024 19.000 -0.574 0.000 0.822 265 A HN 0.414 nan 8.150 nan 0.000 0.444 266 E N 0.083 120.197 120.200 -0.144 0.000 2.058 266 E HA -0.219 4.132 4.350 0.001 0.000 0.194 266 E C 1.935 178.501 176.600 -0.057 0.000 0.997 266 E CA 1.843 58.201 56.400 -0.070 0.000 0.801 266 E CB -0.365 29.300 29.700 -0.058 0.000 0.746 266 E HN 0.690 nan 8.360 nan 0.000 0.450 267 E N -0.947 119.209 120.200 -0.074 0.000 2.118 267 E HA -0.174 4.177 4.350 0.001 0.000 0.195 267 E C 0.943 177.526 176.600 -0.029 0.000 0.992 267 E CA 1.489 57.858 56.400 -0.052 0.000 0.804 267 E CB -0.055 29.608 29.700 -0.062 0.000 0.741 267 E HN 0.523 nan 8.360 nan 0.000 0.458 268 C N 0.193 119.476 119.300 -0.027 0.000 2.589 268 C HA 0.381 4.842 4.460 0.001 0.000 0.307 268 C C 1.702 176.740 174.990 0.080 0.000 1.328 268 C CA -1.086 57.953 59.018 0.035 0.000 1.742 268 C CB -0.871 26.910 27.740 0.070 0.000 2.037 268 C HN 0.274 nan 8.230 nan 0.000 0.592 269 K N 1.503 121.935 120.400 0.053 0.000 2.044 269 K HA -0.283 4.038 4.320 0.001 0.000 0.210 269 K C 2.315 178.978 176.600 0.105 0.000 1.049 269 K CA 2.066 58.402 56.287 0.081 0.000 0.927 269 K CB -0.069 32.449 32.500 0.030 0.000 0.713 269 K HN 0.484 nan 8.250 nan 0.000 0.443 270 Q N 1.005 120.841 119.800 0.060 0.000 2.079 270 Q HA -0.175 4.165 4.340 0.001 0.000 0.200 270 Q C 1.755 177.844 176.000 0.148 0.000 0.974 270 Q CA 1.961 57.804 55.803 0.068 0.000 0.840 270 Q CB -0.068 28.679 28.738 0.015 0.000 0.898 270 Q HN 0.379 nan 8.270 nan 0.000 0.430 271 E N -1.022 119.249 120.200 0.119 0.000 2.058 271 E HA -0.221 4.130 4.350 0.001 0.000 0.194 271 E C 2.078 178.768 176.600 0.150 0.000 0.997 271 E CA 1.301 57.775 56.400 0.123 0.000 0.801 271 E CB -0.371 29.389 29.700 0.099 0.000 0.746 271 E HN 0.551 nan 8.360 nan 0.000 0.450 272 C N 0.187 119.591 119.300 0.174 0.000 2.429 272 C HA -0.182 4.279 4.460 0.001 0.000 0.277 272 C C 2.582 177.734 174.990 0.270 0.000 1.262 272 C CA 1.225 60.357 59.018 0.191 0.000 1.733 272 C CB -1.305 26.584 27.740 0.248 0.000 2.010 272 C HN 0.673 nan 8.230 nan 0.000 0.483 273 Y N 1.889 122.278 120.300 0.148 0.000 2.145 273 Y HA -0.127 4.424 4.550 0.001 0.000 0.286 273 Y C 2.208 178.181 175.900 0.121 0.000 1.145 273 Y CA 2.411 60.589 58.100 0.130 0.000 1.148 273 Y CB -0.562 37.921 38.460 0.039 0.000 0.981 273 Y HN 0.366 nan 8.280 nan 0.000 0.507 274 D N 0.349 120.898 120.400 0.249 0.000 2.178 274 D HA -0.133 4.508 4.640 0.001 0.000 0.202 274 D C 2.135 178.462 176.300 0.044 0.000 0.974 274 D CA 1.572 55.649 54.000 0.129 0.000 0.841 274 D CB -0.362 40.543 40.800 0.174 0.000 0.953 274 D HN 0.525 nan 8.370 nan 0.000 0.478 275 L N -1.475 119.775 121.223 0.046 0.000 2.109 275 L HA 0.009 4.350 4.340 0.001 0.000 0.207 275 L C 2.083 178.898 176.870 -0.092 0.000 1.086 275 L CA 1.370 56.198 54.840 -0.019 0.000 0.760 275 L CB -1.209 40.813 42.059 -0.062 0.000 0.910 275 L HN -0.221 nan 8.230 nan 0.000 0.437 276 F N 0.311 120.196 119.950 -0.109 0.000 2.102 276 F HA -0.131 4.397 4.527 0.002 0.000 0.298 276 F C 2.430 178.155 175.800 -0.125 0.000 1.105 276 F CA 1.880 59.802 58.000 -0.129 0.000 1.239 276 F CB -0.534 38.352 39.000 -0.189 0.000 0.991 276 F HN -0.080 nan 8.300 nan 0.000 0.474 277 V N -0.491 119.412 119.914 -0.018 0.000 2.407 277 V HA -0.316 3.805 4.120 0.001 0.000 0.248 277 V C 2.248 178.379 176.094 0.062 0.000 1.055 277 V CA 1.991 64.266 62.300 -0.042 0.000 1.049 277 V CB -0.706 30.991 31.823 -0.210 0.000 0.662 277 V HN 0.303 nan 8.190 nan 0.000 0.455 278 Q N 0.639 120.461 119.800 0.038 0.000 2.084 278 Q HA -0.131 4.209 4.340 0.001 0.000 0.202 278 Q C 2.154 178.190 176.000 0.059 0.000 0.978 278 Q CA 2.160 57.995 55.803 0.053 0.000 0.844 278 Q CB -0.538 28.226 28.738 0.044 0.000 0.898 278 Q HN 0.577 nan 8.270 nan 0.000 0.426 279 A N 0.348 123.189 122.820 0.035 0.000 1.902 279 A HA -0.078 4.242 4.320 0.001 0.000 0.217 279 A C 2.303 179.940 177.584 0.088 0.000 1.181 279 A CA 1.864 53.924 52.037 0.037 0.000 0.623 279 A CB -1.220 17.760 19.000 -0.032 0.000 0.818 279 A HN 0.543 nan 8.150 nan 0.000 0.443 280 A N -1.050 121.851 122.820 0.136 0.000 1.902 280 A HA -0.188 4.132 4.320 0.001 0.000 0.217 280 A C 2.148 179.811 177.584 0.132 0.000 1.181 280 A CA 2.111 54.245 52.037 0.162 0.000 0.623 280 A CB -0.497 18.683 19.000 0.299 0.000 0.818 280 A HN 0.527 nan 8.150 nan 0.000 0.443 281 Q N -0.033 119.850 119.800 0.140 0.000 2.124 281 Q HA -0.187 4.153 4.340 0.001 0.000 0.202 281 Q C 2.085 178.144 176.000 0.097 0.000 0.977 281 Q CA 2.212 58.085 55.803 0.117 0.000 0.850 281 Q CB -0.431 28.373 28.738 0.111 0.000 0.901 281 Q HN 0.769 nan 8.270 nan 0.000 0.429 282 Q N -0.480 119.373 119.800 0.087 0.000 2.119 282 Q HA -0.147 4.194 4.340 0.001 0.000 0.201 282 Q C 1.873 177.933 176.000 0.100 0.000 0.972 282 Q CA 1.266 57.117 55.803 0.079 0.000 0.847 282 Q CB 0.012 28.785 28.738 0.059 0.000 0.903 282 Q HN 0.387 nan 8.270 nan 0.000 0.433 283 E N 0.917 121.175 120.200 0.097 0.000 2.106 283 E HA -0.150 4.200 4.350 0.001 0.000 0.192 283 E C 1.847 178.566 176.600 0.198 0.000 0.984 283 E CA 0.886 57.359 56.400 0.122 0.000 0.806 283 E CB 0.001 29.760 29.700 0.098 0.000 0.750 283 E HN 0.344 nan 8.360 nan 0.000 0.458 284 K N 1.057 121.541 120.400 0.140 0.000 2.057 284 K HA -0.121 4.200 4.320 0.001 0.000 0.207 284 K C 1.607 178.293 176.600 0.143 0.000 1.049 284 K CA 0.999 57.363 56.287 0.127 0.000 0.931 284 K CB -0.447 32.096 32.500 0.073 0.000 0.714 284 K HN 0.054 nan 8.250 nan 0.000 0.440 285 D N 0.405 120.884 120.400 0.131 0.000 2.149 285 D HA -0.176 4.465 4.640 0.001 0.000 0.198 285 D C 1.657 178.041 176.300 0.140 0.000 0.990 285 D CA 0.797 54.865 54.000 0.114 0.000 0.839 285 D CB -0.355 40.497 40.800 0.087 0.000 0.948 285 D HN 0.339 nan 8.370 nan 0.000 0.460 286 W N 1.823 123.135 121.300 0.020 0.000 2.381 286 W HA -0.062 4.598 4.660 0.001 0.000 0.301 286 W C 2.393 178.983 176.519 0.119 0.000 1.205 286 W CA 2.115 59.467 57.345 0.012 0.000 1.285 286 W CB -0.306 29.073 29.460 -0.134 0.000 1.133 286 W HN -0.043 nan 8.180 nan 0.000 0.521 287 A N 0.361 123.309 122.820 0.214 0.000 1.877 287 A HA -0.239 4.082 4.320 0.001 0.000 0.216 287 A C 1.752 179.413 177.584 0.129 0.000 1.186 287 A CA 2.161 54.314 52.037 0.194 0.000 0.620 287 A CB -1.160 18.023 19.000 0.305 0.000 0.822 287 A HN 0.295 nan 8.150 nan 0.000 0.443 288 D N -1.714 118.744 120.400 0.097 0.000 2.158 288 D HA -0.185 4.456 4.640 0.001 0.000 0.197 288 D C 1.649 177.979 176.300 0.050 0.000 0.995 288 D CA 1.705 55.754 54.000 0.081 0.000 0.846 288 D CB -0.386 40.459 40.800 0.074 0.000 0.941 288 D HN 0.628 nan 8.370 nan 0.000 0.456 289 Y N 0.852 121.063 120.300 -0.148 0.000 2.206 289 Y HA -0.062 4.489 4.550 0.001 0.000 0.292 289 Y C 2.195 177.942 175.900 -0.254 0.000 1.123 289 Y CA 0.715 58.703 58.100 -0.187 0.000 1.142 289 Y CB -0.487 37.844 38.460 -0.215 0.000 1.006 289 Y HN -0.091 nan 8.280 nan 0.000 0.518 290 L N -0.755 120.155 121.223 -0.522 0.000 2.127 290 L HA -0.181 4.160 4.340 0.001 0.000 0.211 290 L C 0.893 177.378 176.870 -0.642 0.000 1.089 290 L CA 1.793 56.191 54.840 -0.736 0.000 0.757 290 L CB -0.580 40.643 42.059 -1.395 0.000 0.899 290 L HN 0.181 nan 8.230 nan 0.000 0.434 291 F N -1.055 118.750 119.950 -0.241 0.000 2.730 291 F HA 0.263 4.791 4.527 0.002 0.000 0.295 291 F C 1.987 177.693 175.800 -0.156 0.000 1.143 291 F CA -0.160 57.759 58.000 -0.134 0.000 1.367 291 F CB -0.272 38.676 39.000 -0.087 0.000 0.970 291 F HN 0.001 nan 8.300 nan 0.000 0.514 292 R N 1.098 121.504 120.500 -0.157 0.000 2.062 292 R HA -0.105 4.236 4.340 0.001 0.000 0.226 292 R C 1.192 177.378 176.300 -0.191 0.000 1.125 292 R CA 2.098 58.089 56.100 -0.182 0.000 0.966 292 R CB -0.283 29.826 30.300 -0.318 0.000 0.861 292 R HN 0.336 nan 8.270 nan 0.000 0.433 293 D N -0.702 119.548 120.400 -0.251 0.000 2.378 293 D HA 0.132 4.773 4.640 0.001 0.000 0.227 293 D C 0.491 176.641 176.300 -0.250 0.000 1.012 293 D CA 0.760 54.624 54.000 -0.226 0.000 0.905 293 D CB 0.377 41.031 40.800 -0.244 0.000 0.895 293 D HN 0.446 nan 8.370 nan 0.000 0.532 294 G N -1.382 107.292 108.800 -0.210 0.000 2.306 294 G HA2 0.218 4.178 3.960 0.001 0.000 0.340 294 G HA3 0.218 4.178 3.960 0.001 0.000 0.340 294 G C -0.563 174.314 174.900 -0.039 0.000 1.630 294 G CA -0.661 44.258 45.100 -0.301 0.000 0.937 294 G HN 0.076 nan 8.290 nan 0.000 0.693 295 S N 0.636 116.373 115.700 0.061 0.000 2.617 295 S HA 0.690 5.161 4.470 0.001 0.000 0.259 295 S C 0.634 175.431 174.600 0.330 0.000 1.301 295 S CA 0.146 58.520 58.200 0.290 0.000 0.984 295 S CB 1.281 64.551 63.200 0.116 0.000 0.954 295 S HN 0.872 nan 8.310 nan 0.000 0.572 296 M N 0.904 120.714 119.600 0.350 0.000 2.821 296 M HA 0.545 5.025 4.480 0.001 0.000 0.304 296 M C -1.444 174.905 176.300 0.081 0.000 1.233 296 M CA -0.754 54.678 55.300 0.221 0.000 0.851 296 M CB 0.961 33.674 32.600 0.187 0.000 1.723 296 M HN 0.520 nan 8.290 nan 0.000 0.493 297 I N 2.570 123.138 120.570 -0.004 0.000 2.406 297 I HA 0.226 4.396 4.170 0.001 0.000 0.293 297 I C 0.950 177.004 176.117 -0.105 0.000 1.101 297 I CA 0.552 61.822 61.300 -0.049 0.000 1.334 297 I CB -0.509 37.452 38.000 -0.064 0.000 1.421 297 I HN 1.086 nan 8.210 nan 0.000 0.513 298 G N 4.823 113.580 108.800 -0.071 0.000 2.175 298 G HA2 -0.204 3.756 3.960 0.001 0.000 0.244 298 G HA3 -0.204 3.756 3.960 0.001 0.000 0.244 298 G C -0.576 174.332 174.900 0.014 0.000 0.982 298 G CA -0.439 44.614 45.100 -0.077 0.000 0.641 298 G HN 0.470 nan 8.290 nan 0.000 0.527 299 L N 0.588 121.806 121.223 -0.007 0.000 2.545 299 L HA 0.741 5.082 4.340 0.001 0.000 0.258 299 L C -0.734 175.975 176.870 -0.269 0.000 0.942 299 L CA -0.332 54.479 54.840 -0.048 0.000 0.855 299 L CB 2.125 44.229 42.059 0.075 0.000 1.374 299 L HN 0.636 nan 8.230 nan 0.000 0.411 300 N N 0.762 119.118 118.700 -0.573 0.000 3.106 300 N HA 0.365 5.106 4.740 0.001 0.000 0.253 300 N C -0.237 174.744 175.510 -0.882 0.000 1.506 300 N CA -0.393 52.170 53.050 -0.811 0.000 0.876 300 N CB 0.677 38.989 38.487 -0.293 0.000 1.452 300 N HN 0.461 nan 8.380 nan 0.000 0.542 301 K N -0.887 119.151 120.400 -0.603 0.000 2.147 301 K HA -0.112 4.208 4.320 0.001 0.000 0.205 301 K C -0.180 176.322 176.600 -0.163 0.000 1.049 301 K CA 1.549 57.654 56.287 -0.304 0.000 0.936 301 K CB -0.259 32.197 32.500 -0.075 0.000 0.722 301 K HN 0.502 nan 8.250 nan 0.000 0.446 302 D N 1.564 121.881 120.400 -0.140 0.000 2.137 302 D HA -0.036 4.605 4.640 0.001 0.000 0.202 302 D C 2.224 178.483 176.300 -0.068 0.000 0.970 302 D CA 1.041 54.994 54.000 -0.079 0.000 0.837 302 D CB -0.107 40.657 40.800 -0.059 0.000 0.981 302 D HN 0.293 nan 8.370 nan 0.000 0.475 303 I N 0.870 121.386 120.570 -0.090 0.000 2.226 303 I HA -0.231 3.940 4.170 0.001 0.000 0.245 303 I C 2.411 178.523 176.117 -0.009 0.000 1.100 303 I CA 0.596 61.868 61.300 -0.047 0.000 1.374 303 I CB -0.193 37.780 38.000 -0.045 0.000 1.057 303 I HN 0.015 nan 8.210 nan 0.000 0.413 304 L N 0.550 121.746 121.223 -0.045 0.000 2.093 304 L HA -0.158 4.183 4.340 0.001 0.000 0.208 304 L C 2.485 179.409 176.870 0.089 0.000 1.085 304 L CA 1.695 56.571 54.840 0.061 0.000 0.755 304 L CB -0.885 41.197 42.059 0.038 0.000 0.904 304 L HN 0.266 nan 8.230 nan 0.000 0.435 305 C N -0.562 118.747 119.300 0.015 0.000 2.429 305 C HA -0.148 4.313 4.460 0.001 0.000 0.277 305 C C 2.811 177.767 174.990 -0.056 0.000 1.262 305 C CA 0.638 59.644 59.018 -0.020 0.000 1.733 305 C CB -0.659 27.058 27.740 -0.039 0.000 2.010 305 C HN 0.592 nan 8.230 nan 0.000 0.483 306 Q N -0.659 119.129 119.800 -0.021 0.000 2.084 306 Q HA -0.181 4.160 4.340 0.001 0.000 0.202 306 Q C 1.839 177.872 176.000 0.056 0.000 0.978 306 Q CA 1.645 57.439 55.803 -0.015 0.000 0.844 306 Q CB -0.830 27.910 28.738 0.003 0.000 0.898 306 Q HN 0.864 nan 8.270 nan 0.000 0.426 307 Y N 0.997 121.286 120.300 -0.017 0.000 2.181 307 Y HA -0.195 4.355 4.550 0.001 0.000 0.288 307 Y C 2.220 178.170 175.900 0.083 0.000 1.146 307 Y CA 0.978 59.112 58.100 0.056 0.000 1.164 307 Y CB -0.211 38.273 38.460 0.040 0.000 0.982 307 Y HN -0.132 nan 8.280 nan 0.000 0.515 308 V N 1.022 120.942 119.914 0.009 0.000 2.332 308 V HA -0.329 3.792 4.120 0.001 0.000 0.248 308 V C 2.117 178.080 176.094 -0.218 0.000 1.055 308 V CA 2.407 64.648 62.300 -0.100 0.000 1.038 308 V CB -0.719 31.077 31.823 -0.045 0.000 0.651 308 V HN 0.494 nan 8.190 nan 0.000 0.450 309 E N -0.595 119.390 120.200 -0.359 0.000 2.106 309 E HA -0.260 4.090 4.350 0.001 0.000 0.192 309 E C 2.185 178.716 176.600 -0.114 0.000 0.984 309 E CA 1.640 57.662 56.400 -0.629 0.000 0.806 309 E CB -0.418 28.731 29.700 -0.919 0.000 0.750 309 E HN 0.730 nan 8.360 nan 0.000 0.458 310 Y N 3.016 123.203 120.300 -0.189 0.000 2.114 310 Y HA -0.193 4.358 4.550 0.001 0.000 0.284 310 Y C 2.255 178.046 175.900 -0.180 0.000 1.143 310 Y CA 1.850 59.870 58.100 -0.133 0.000 1.135 310 Y CB -0.257 38.133 38.460 -0.117 0.000 0.980 310 Y HN 0.066 nan 8.280 nan 0.000 0.499 311 I N -2.677 117.626 120.570 -0.445 0.000 2.315 311 I HA -0.159 4.012 4.170 0.001 0.000 0.248 311 I C 1.993 177.930 176.117 -0.301 0.000 1.117 311 I CA 1.792 62.782 61.300 -0.518 0.000 1.404 311 I CB -1.157 36.538 38.000 -0.509 0.000 1.071 311 I HN 0.100 nan 8.210 nan 0.000 0.419 312 T N 1.893 116.359 114.554 -0.146 0.000 2.665 312 T HA -0.161 4.189 4.350 0.001 0.000 0.268 312 T C 1.759 176.393 174.700 -0.111 0.000 1.035 312 T CA 2.163 64.246 62.100 -0.028 0.000 1.151 312 T CB -0.507 68.485 68.868 0.207 0.000 0.862 312 T HN 0.402 nan 8.240 nan 0.000 0.438 313 N N 0.949 119.614 118.700 -0.058 0.000 2.104 313 N HA -0.005 4.736 4.740 0.001 0.000 0.190 313 N C 1.813 177.204 175.510 -0.199 0.000 1.024 313 N CA 0.971 53.962 53.050 -0.099 0.000 0.853 313 N CB -0.489 37.978 38.487 -0.033 0.000 1.008 313 N HN 0.396 nan 8.380 nan 0.000 0.424 314 I N 0.695 121.095 120.570 -0.283 0.000 2.226 314 I HA -0.216 3.955 4.170 0.001 0.000 0.245 314 I C 2.082 178.057 176.117 -0.235 0.000 1.100 314 I CA 0.935 62.066 61.300 -0.282 0.000 1.374 314 I CB -0.009 37.756 38.000 -0.391 0.000 1.057 314 I HN 0.060 nan 8.210 nan 0.000 0.413 315 R N 0.255 120.606 120.500 -0.248 0.000 2.090 315 R HA -0.008 4.333 4.340 0.001 0.000 0.228 315 R C 2.130 178.246 176.300 -0.307 0.000 1.110 315 R CA 1.278 57.249 56.100 -0.215 0.000 0.973 315 R CB -0.715 29.503 30.300 -0.137 0.000 0.869 315 R HN 0.403 nan 8.270 nan 0.000 0.440 316 M N 0.587 119.915 119.600 -0.454 0.000 2.175 316 M HA -0.152 4.328 4.480 0.001 0.000 0.264 316 M C 2.430 178.558 176.300 -0.287 0.000 1.063 316 M CA 1.571 56.531 55.300 -0.566 0.000 1.119 316 M CB -0.293 31.940 32.600 -0.610 0.000 1.377 316 M HN 0.112 nan 8.290 nan 0.000 0.415 317 Q N 0.568 120.242 119.800 -0.210 0.000 2.124 317 Q HA -0.144 4.196 4.340 0.001 0.000 0.202 317 Q C 1.988 177.917 176.000 -0.118 0.000 0.977 317 Q CA 1.799 57.520 55.803 -0.135 0.000 0.850 317 Q CB -0.098 28.572 28.738 -0.114 0.000 0.901 317 Q HN 0.523 nan 8.270 nan 0.000 0.429 318 A N 0.097 122.838 122.820 -0.132 0.000 2.070 318 A HA -0.103 4.217 4.320 0.001 0.000 0.220 318 A C 1.705 179.234 177.584 -0.090 0.000 1.159 318 A CA 1.486 53.460 52.037 -0.106 0.000 0.656 318 A CB -0.320 18.619 19.000 -0.102 0.000 0.800 318 A HN 0.432 nan 8.150 nan 0.000 0.453 319 V N -4.594 115.265 119.914 -0.091 0.000 3.121 319 V HA 0.603 4.723 4.120 0.001 0.000 0.344 319 V C 1.033 177.116 176.094 -0.018 0.000 1.390 319 V CA 0.254 62.529 62.300 -0.042 0.000 1.177 319 V CB -0.834 30.988 31.823 -0.003 0.000 1.163 319 V HN 1.369 nan 8.190 nan 0.000 0.484 320 G N 0.853 109.627 108.800 -0.043 0.000 2.147 320 G HA2 -0.226 3.735 3.960 0.001 0.000 0.244 320 G HA3 -0.226 3.735 3.960 0.001 0.000 0.244 320 G C -0.187 174.704 174.900 -0.015 0.000 1.005 320 G CA 0.546 45.631 45.100 -0.024 0.000 0.713 320 G HN 0.592 nan 8.290 nan 0.000 0.515 321 L N 0.109 121.306 121.223 -0.043 0.000 2.375 321 L HA 0.511 4.852 4.340 0.001 0.000 0.268 321 L C 0.331 177.196 176.870 -0.009 0.000 1.058 321 L CA -1.267 53.569 54.840 -0.006 0.000 0.803 321 L CB 0.698 42.738 42.059 -0.032 0.000 1.212 321 L HN -0.043 nan 8.230 nan 0.000 0.451 322 D N 1.415 121.845 120.400 0.049 0.000 2.382 322 D HA 0.240 4.881 4.640 0.001 0.000 0.240 322 D C -0.173 176.171 176.300 0.074 0.000 1.146 322 D CA 0.016 54.033 54.000 0.029 0.000 0.897 322 D CB 0.969 41.747 40.800 -0.037 0.000 1.197 322 D HN 0.205 nan 8.370 nan 0.000 0.432 323 L N 3.367 124.598 121.223 0.012 0.000 2.319 323 L HA 0.178 4.518 4.340 0.001 0.000 0.280 323 L C -1.035 175.813 176.870 -0.036 0.000 1.099 323 L CA -1.285 53.537 54.840 -0.029 0.000 0.828 323 L CB 0.814 42.858 42.059 -0.025 0.000 1.150 323 L HN 0.252 nan 8.230 nan 0.000 0.442 324 P HA 0.040 nan 4.420 nan 0.000 0.230 324 P C -0.065 176.886 177.300 -0.581 0.000 1.168 324 P CA 0.773 63.605 63.100 -0.447 0.000 0.793 324 P CB 0.351 31.486 31.700 -0.941 0.000 0.851 325 F N -0.263 119.700 119.950 0.022 0.000 2.557 325 F HA 0.421 4.948 4.527 0.001 0.000 0.336 325 F C 1.006 176.821 175.800 0.026 0.000 1.058 325 F CA -1.474 56.540 58.000 0.024 0.000 0.988 325 F CB 0.264 39.272 39.000 0.013 0.000 1.275 325 F HN -0.298 nan 8.300 nan 0.000 0.488 326 Q N 1.067 121.024 119.800 0.261 0.000 2.300 326 Q HA 0.133 4.473 4.340 0.001 0.000 0.280 326 Q C -0.679 175.409 176.000 0.147 0.000 1.033 326 Q CA -0.028 55.866 55.803 0.152 0.000 0.903 326 Q CB 0.600 29.412 28.738 0.123 0.000 1.195 326 Q HN 0.738 nan 8.270 nan 0.000 0.386 327 T N 5.374 119.992 114.554 0.107 0.000 2.919 327 T HA 0.368 4.718 4.350 0.001 0.000 0.302 327 T C -0.152 174.611 174.700 0.105 0.000 1.031 327 T CA -0.219 61.944 62.100 0.105 0.000 1.127 327 T CB 0.435 69.346 68.868 0.072 0.000 0.952 327 T HN 0.740 nan 8.240 nan 0.000 0.540 328 R N -0.000 120.583 120.500 0.139 0.000 2.752 328 R HA 0.684 5.025 4.340 0.001 0.000 0.271 328 R C -0.610 175.770 176.300 0.132 0.000 1.026 328 R CA -1.044 55.119 56.100 0.105 0.000 0.901 328 R CB 0.886 31.232 30.300 0.077 0.000 1.243 328 R HN 0.597 nan 8.270 nan 0.000 0.463 329 S N 0.407 116.127 115.700 0.033 0.000 2.669 329 S HA 0.207 4.678 4.470 0.001 0.000 0.270 329 S C 0.002 174.406 174.600 -0.327 0.000 1.225 329 S CA -0.834 57.352 58.200 -0.024 0.000 0.991 329 S CB 0.799 63.985 63.200 -0.023 0.000 0.987 329 S HN 0.658 nan 8.310 nan 0.000 0.552 330 N N 2.337 120.644 118.700 -0.655 0.000 2.365 330 N HA 0.094 4.834 4.740 0.001 0.000 0.265 330 N C -1.268 173.961 175.510 -0.470 0.000 1.288 330 N CA -1.602 50.792 53.050 -1.094 0.000 0.869 330 N CB 0.712 38.795 38.487 -0.673 0.000 1.071 330 N HN 0.469 nan 8.380 nan 0.000 0.480 331 P HA -0.017 nan 4.420 nan 0.000 0.229 331 P C 0.294 177.491 177.300 -0.171 0.000 1.160 331 P CA 0.987 63.991 63.100 -0.160 0.000 0.777 331 P CB 0.024 31.683 31.700 -0.067 0.000 0.814 332 I N -3.844 116.541 120.570 -0.308 0.000 2.925 332 I HA 0.390 4.561 4.170 0.001 0.000 0.296 332 I C -2.028 173.700 176.117 -0.648 0.000 1.413 332 I CA -2.747 58.201 61.300 -0.588 0.000 0.932 332 I CB 1.451 38.857 38.000 -0.990 0.000 1.873 332 I HN -0.334 nan 8.210 nan 0.000 0.619 333 P HA -0.175 nan 4.420 nan 0.000 0.221 333 P C 1.540 178.786 177.300 -0.089 0.000 1.145 333 P CA 1.477 64.480 63.100 -0.162 0.000 0.795 333 P CB -0.220 31.442 31.700 -0.064 0.000 0.775 334 W N -0.019 121.301 121.300 0.034 0.000 2.424 334 W HA -0.074 4.587 4.660 0.001 0.000 0.264 334 W C 1.657 178.260 176.519 0.139 0.000 1.229 334 W CA -0.036 57.350 57.345 0.068 0.000 1.208 334 W CB -1.739 27.775 29.460 0.090 0.000 1.127 334 W HN -0.065 nan 8.180 nan 0.000 0.588 335 I N 2.310 122.742 120.570 -0.230 0.000 2.493 335 I HA -0.275 3.896 4.170 0.001 0.000 0.254 335 I C 1.864 178.067 176.117 0.142 0.000 1.160 335 I CA 1.198 62.491 61.300 -0.011 0.000 1.445 335 I CB -0.316 37.412 38.000 -0.453 0.000 1.086 335 I HN -0.162 nan 8.210 nan 0.000 0.433 336 N N 0.507 119.238 118.700 0.051 0.000 2.348 336 N HA -0.161 4.579 4.740 0.001 0.000 0.185 336 N C 1.622 177.095 175.510 -0.061 0.000 1.019 336 N CA 1.639 54.711 53.050 0.036 0.000 0.880 336 N CB -0.574 37.930 38.487 0.028 0.000 0.965 336 N HN 0.361 nan 8.380 nan 0.000 0.437 337 T N -0.522 113.960 114.554 -0.119 0.000 2.833 337 T HA -0.118 4.233 4.350 0.001 0.000 0.269 337 T C 1.169 175.450 174.700 -0.699 0.000 1.054 337 T CA 1.057 62.909 62.100 -0.413 0.000 1.135 337 T CB -0.195 68.334 68.868 -0.565 0.000 0.869 337 T HN 0.461 nan 8.240 nan 0.000 0.466 338 W N 0.565 121.671 121.300 -0.323 0.000 2.996 338 W HA 0.424 5.085 4.660 0.001 0.000 0.270 338 W C 0.205 176.388 176.519 -0.561 0.000 1.280 338 W CA -0.449 56.476 57.345 -0.700 0.000 1.549 338 W CB -0.047 28.381 29.460 -1.720 0.000 1.079 338 W HN 0.037 nan 8.180 nan 0.000 0.629 339 L N 2.325 123.486 121.223 -0.103 0.000 2.353 339 L HA 0.238 4.579 4.340 0.001 0.000 0.269 339 L C 0.801 177.660 176.870 -0.017 0.000 1.085 339 L CA -0.853 53.995 54.840 0.013 0.000 0.938 339 L CB -0.580 41.606 42.059 0.212 0.000 1.312 339 L HN -0.245 nan 8.230 nan 0.000 0.429 340 V N 0.008 119.871 119.914 -0.086 0.000 3.843 340 V HA 0.491 4.612 4.120 0.001 0.000 0.289 340 V C 0.850 176.942 176.094 -0.004 0.000 1.065 340 V CA -0.497 61.754 62.300 -0.080 0.000 1.079 340 V CB 0.557 32.296 31.823 -0.140 0.000 1.192 340 V HN 0.913 nan 8.190 nan 0.000 0.464 341 S N 0.000 115.709 115.700 0.015 0.000 2.498 341 S HA 0.000 4.471 4.470 0.001 0.000 0.327 341 S CA 0.000 58.243 58.200 0.072 0.000 1.107 341 S CB 0.000 63.269 63.200 0.115 0.000 0.593 341 S HN 0.000 nan 8.310 nan 0.000 0.517