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 1xik_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 0.000 177.431 177.584 -0.255 0.000 1.274 1 A CA 0.000 51.948 52.037 -0.149 0.000 0.836 1 A CB 0.000 18.914 19.000 -0.143 0.000 0.831 2 Y N 1.637 121.629 120.300 -0.514 0.000 2.304 2 Y HA 0.628 5.179 4.550 0.001 0.000 0.328 2 Y C 0.197 175.942 175.900 -0.259 0.000 1.123 2 Y CA 0.701 58.445 58.100 -0.593 0.000 1.218 2 Y CB 1.145 39.145 38.460 -0.767 0.000 1.207 2 Y HN 0.169 nan 8.280 nan 0.000 0.495 3 T N 3.308 117.134 114.554 -1.214 0.000 2.893 3 T HA 0.238 4.588 4.350 0.001 0.000 0.293 3 T C 0.637 174.786 174.700 -0.919 0.000 1.027 3 T CA -0.027 61.613 62.100 -0.766 0.000 0.988 3 T CB 0.965 69.617 68.868 -0.359 0.000 1.043 3 T HN 0.795 nan 8.240 nan 0.000 0.461 4 T N 1.524 115.848 114.554 -0.384 0.000 3.113 4 T HA 0.199 4.550 4.350 0.001 0.000 0.263 4 T C 0.173 174.880 174.700 0.011 0.000 1.143 4 T CA 0.320 62.354 62.100 -0.110 0.000 1.090 4 T CB -0.347 68.560 68.868 0.064 0.000 0.922 4 T HN 0.472 nan 8.240 nan 0.000 0.521 5 F N 2.776 122.610 119.950 -0.194 0.000 3.358 5 F HA 0.345 4.872 4.527 0.001 0.000 0.396 5 F C -0.189 175.531 175.800 -0.133 0.000 1.225 5 F CA -1.354 56.567 58.000 -0.131 0.000 1.280 5 F CB 0.798 39.747 39.000 -0.085 0.000 2.012 5 F HN 0.138 nan 8.300 nan 0.000 0.685 6 S N 3.328 118.827 115.700 -0.335 0.000 2.546 6 S HA 0.045 4.515 4.470 0.001 0.000 0.290 6 S C 0.821 175.315 174.600 -0.176 0.000 1.262 6 S CA -0.469 57.589 58.200 -0.237 0.000 1.083 6 S CB 1.219 64.268 63.200 -0.252 0.000 0.859 6 S HN 0.671 nan 8.310 nan 0.000 0.495 7 Q N 1.966 121.752 119.800 -0.024 0.000 2.451 7 Q HA 0.048 4.389 4.340 0.001 0.000 0.206 7 Q C 0.207 176.212 176.000 0.007 0.000 0.947 7 Q CA 0.478 56.312 55.803 0.051 0.000 0.937 7 Q CB -0.229 28.548 28.738 0.064 0.000 1.025 7 Q HN 0.777 nan 8.270 nan 0.000 0.511 8 T N 1.786 116.316 114.554 -0.040 0.000 2.851 8 T HA 0.113 4.464 4.350 0.001 0.000 0.298 8 T C 0.236 174.909 174.700 -0.046 0.000 0.977 8 T CA -0.206 61.873 62.100 -0.035 0.000 1.126 8 T CB 1.246 70.091 68.868 -0.038 0.000 0.916 8 T HN -0.009 nan 8.240 nan 0.000 0.529 9 K N 4.206 124.591 120.400 -0.024 0.000 2.349 9 K HA 0.124 4.445 4.320 0.001 0.000 0.288 9 K C 0.024 176.603 176.600 -0.035 0.000 1.058 9 K CA -0.493 55.777 56.287 -0.028 0.000 0.953 9 K CB 0.215 32.709 32.500 -0.011 0.000 0.997 9 K HN 0.756 nan 8.250 nan 0.000 0.477 10 N N 2.221 120.890 118.700 -0.051 0.000 2.321 10 N HA 0.109 4.849 4.740 0.001 0.000 0.290 10 N C -1.534 173.950 175.510 -0.043 0.000 1.212 10 N CA -0.773 52.252 53.050 -0.043 0.000 0.767 10 N CB 1.607 40.066 38.487 -0.047 0.000 1.494 10 N HN 0.366 nan 8.380 nan 0.000 0.479 11 D N 0.464 120.844 120.400 -0.032 0.000 2.380 11 D HA 0.140 4.781 4.640 0.001 0.000 0.230 11 D C 0.526 176.802 176.300 -0.039 0.000 1.154 11 D CA -0.002 53.977 54.000 -0.034 0.000 0.859 11 D CB 0.777 41.562 40.800 -0.024 0.000 1.045 11 D HN 0.450 nan 8.370 nan 0.000 0.495 12 Q N 2.527 122.295 119.800 -0.052 0.000 2.364 12 Q HA -0.041 4.299 4.340 0.001 0.000 0.207 12 Q C 1.661 177.627 176.000 -0.057 0.000 0.970 12 Q CA 0.712 56.481 55.803 -0.057 0.000 0.888 12 Q CB 0.393 29.086 28.738 -0.074 0.000 0.951 12 Q HN 0.613 nan 8.270 nan 0.000 0.469 13 L N 0.013 121.201 121.223 -0.059 0.000 2.395 13 L HA -0.091 4.250 4.340 0.001 0.000 0.218 13 L C 1.230 178.055 176.870 -0.075 0.000 1.130 13 L CA 0.956 55.750 54.840 -0.077 0.000 0.826 13 L CB 0.069 42.087 42.059 -0.069 0.000 0.941 13 L HN 0.070 nan 8.230 nan 0.000 0.451 14 K N -0.990 119.385 120.400 -0.043 0.000 2.414 14 K HA 0.158 4.479 4.320 0.001 0.000 0.204 14 K C 0.046 176.650 176.600 0.005 0.000 1.026 14 K CA -0.213 56.060 56.287 -0.023 0.000 1.108 14 K CB 0.678 33.173 32.500 -0.009 0.000 0.855 14 K HN 0.061 nan 8.250 nan 0.000 0.517 15 E N 2.210 122.413 120.200 0.005 0.000 2.349 15 E HA 0.174 4.525 4.350 0.001 0.000 0.262 15 E C -2.305 174.336 176.600 0.068 0.000 1.088 15 E CA -1.977 54.447 56.400 0.040 0.000 0.899 15 E CB 0.486 30.201 29.700 0.025 0.000 1.044 15 E HN -0.013 nan 8.360 nan 0.000 0.420 16 P HA 0.101 nan 4.420 nan 0.000 0.274 16 P C 0.630 178.003 177.300 0.122 0.000 1.256 16 P CA -0.114 63.086 63.100 0.168 0.000 0.795 16 P CB 0.749 32.581 31.700 0.220 0.000 1.038 17 M N -0.755 118.916 119.600 0.120 0.000 2.159 17 M HA -0.057 4.423 4.480 0.001 0.000 0.263 17 M C 0.213 176.229 176.300 -0.473 0.000 1.063 17 M CA 2.074 57.267 55.300 -0.179 0.000 1.110 17 M CB -0.251 32.188 32.600 -0.268 0.000 1.374 17 M HN 0.254 nan 8.290 nan 0.000 0.411 18 F N -2.304 117.683 119.950 0.062 0.000 2.593 18 F HA 0.354 4.881 4.527 0.001 0.000 0.320 18 F C 0.030 175.844 175.800 0.024 0.000 1.060 18 F CA -1.120 56.802 58.000 -0.130 0.000 0.940 18 F CB 1.035 39.802 39.000 -0.388 0.000 1.268 18 F HN 0.011 nan 8.300 nan 0.000 0.475 19 F N -1.054 119.119 119.950 0.372 0.000 2.871 19 F HA -0.201 4.327 4.527 0.001 0.000 0.326 19 F C 1.078 177.080 175.800 0.337 0.000 0.675 19 F CA 0.463 58.667 58.000 0.339 0.000 1.188 19 F CB -1.875 37.212 39.000 0.145 0.000 1.567 19 F HN 0.598 nan 8.300 nan 0.000 0.325 20 G N -0.658 108.356 108.800 0.358 0.000 2.630 20 G HA2 0.393 4.353 3.960 0.001 0.000 0.223 20 G HA3 0.393 4.353 3.960 0.001 0.000 0.223 20 G C -0.353 174.675 174.900 0.212 0.000 1.434 20 G CA -0.218 45.037 45.100 0.258 0.000 1.057 20 G HN 0.281 nan 8.290 nan 0.000 0.570 21 Q N 0.530 120.400 119.800 0.115 0.000 2.313 21 Q HA 0.216 4.556 4.340 0.001 0.000 0.266 21 Q C -2.189 173.826 176.000 0.026 0.000 0.989 21 Q CA -1.381 54.454 55.803 0.054 0.000 0.890 21 Q CB 0.792 29.529 28.738 -0.002 0.000 1.200 21 Q HN 0.065 nan 8.270 nan 0.000 0.396 22 P HA -0.105 nan 4.420 nan 0.000 0.266 22 P C -0.983 176.256 177.300 -0.101 0.000 1.193 22 P CA 0.001 63.089 63.100 -0.020 0.000 0.770 22 P CB 0.452 32.050 31.700 -0.171 0.000 0.836 23 V N 3.169 123.039 119.914 -0.074 0.000 2.637 23 V HA 0.001 4.122 4.120 0.001 0.000 0.296 23 V C 1.359 177.301 176.094 -0.253 0.000 1.046 23 V CA 0.515 62.735 62.300 -0.133 0.000 1.066 23 V CB 0.511 32.289 31.823 -0.074 0.000 0.968 23 V HN 0.718 nan 8.190 nan 0.000 0.483 24 N N 3.876 122.339 118.700 -0.395 0.000 2.648 24 N HA 0.063 4.803 4.740 0.001 0.000 0.234 24 N C 0.113 175.353 175.510 -0.450 0.000 1.034 24 N CA -0.010 52.551 53.050 -0.814 0.000 1.205 24 N CB -0.310 37.375 38.487 -1.336 0.000 1.573 24 N HN 0.340 nan 8.380 nan 0.000 0.615 25 V N 1.195 120.935 119.914 -0.291 0.000 2.555 25 V HA 0.523 4.643 4.120 0.001 0.000 0.286 25 V C 0.240 176.266 176.094 -0.113 0.000 1.044 25 V CA -0.798 61.461 62.300 -0.068 0.000 1.026 25 V CB 0.362 32.159 31.823 -0.043 0.000 0.981 25 V HN 0.593 nan 8.190 nan 0.000 0.480 26 A N 7.447 130.218 122.820 -0.081 0.000 2.391 26 A HA 0.636 4.957 4.320 0.001 0.000 0.316 26 A C 0.407 177.755 177.584 -0.394 0.000 1.381 26 A CA -0.572 51.345 52.037 -0.200 0.000 0.998 26 A CB -0.095 18.891 19.000 -0.024 0.000 1.147 26 A HN 0.934 nan 8.150 nan 0.000 0.545 27 R N 1.310 121.436 120.500 -0.624 0.000 2.744 27 R HA 0.634 4.975 4.340 0.001 0.000 0.279 27 R C -1.591 174.130 176.300 -0.964 0.000 0.977 27 R CA -0.732 55.009 56.100 -0.598 0.000 0.906 27 R CB 0.927 31.073 30.300 -0.256 0.000 1.197 27 R HN 0.398 nan 8.270 nan 0.000 0.463 28 Y N 0.509 120.821 120.300 0.020 0.000 2.706 28 Y HA 0.121 4.672 4.550 0.001 0.000 0.255 28 Y C 0.595 176.504 175.900 0.015 0.000 1.163 28 Y CA -0.705 57.410 58.100 0.024 0.000 1.174 28 Y CB 0.525 39.001 38.460 0.027 0.000 1.200 28 Y HN 0.748 nan 8.280 nan 0.000 0.544 29 D N -0.028 120.401 120.400 0.048 0.000 2.348 29 D HA -0.030 4.611 4.640 0.001 0.000 0.211 29 D C 0.307 176.622 176.300 0.025 0.000 0.998 29 D CA 0.410 54.437 54.000 0.044 0.000 0.873 29 D CB 0.341 41.151 40.800 0.017 0.000 0.925 29 D HN 0.556 nan 8.370 nan 0.000 0.524 30 Q N -0.301 119.505 119.800 0.011 0.000 2.472 30 Q HA 0.386 4.727 4.340 0.001 0.000 0.281 30 Q C -1.595 174.406 176.000 0.002 0.000 0.997 30 Q CA -1.048 54.756 55.803 0.001 0.000 0.828 30 Q CB 1.774 30.500 28.738 -0.020 0.000 1.443 30 Q HN 0.015 nan 8.270 nan 0.000 0.390 31 Q N 0.902 120.701 119.800 -0.001 0.000 2.391 31 Q HA 0.321 4.662 4.340 0.001 0.000 0.279 31 Q C -0.884 175.078 176.000 -0.062 0.000 1.028 31 Q CA -0.877 54.926 55.803 0.001 0.000 0.836 31 Q CB 1.964 30.746 28.738 0.073 0.000 1.414 31 Q HN 0.869 nan 8.270 nan 0.000 0.397 32 K N 0.826 121.150 120.400 -0.127 0.000 2.031 32 K HA 0.002 4.322 4.320 0.001 0.000 0.205 32 K C -0.471 175.835 176.600 -0.492 0.000 1.049 32 K CA 1.254 57.325 56.287 -0.361 0.000 0.939 32 K CB 0.285 32.496 32.500 -0.482 0.000 0.717 32 K HN 0.530 nan 8.250 nan 0.000 0.438 33 Y N 1.390 121.744 120.300 0.090 0.000 2.426 33 Y HA 0.119 4.670 4.550 0.001 0.000 0.325 33 Y C -0.233 175.633 175.900 -0.057 0.000 0.989 33 Y CA -1.744 56.364 58.100 0.014 0.000 1.284 33 Y CB 1.423 39.913 38.460 0.049 0.000 1.104 33 Y HN 0.211 nan 8.280 nan 0.000 0.481 34 D N 0.360 120.787 120.400 0.045 0.000 2.350 34 D HA -0.181 4.460 4.640 0.001 0.000 0.216 34 D C 1.779 177.982 176.300 -0.162 0.000 0.968 34 D CA 0.766 54.751 54.000 -0.026 0.000 0.894 34 D CB 0.103 40.888 40.800 -0.025 0.000 0.909 34 D HN 0.481 nan 8.370 nan 0.000 0.520 35 I N -0.109 120.250 120.570 -0.351 0.000 2.264 35 I HA -0.220 3.951 4.170 0.001 0.000 0.248 35 I C 1.418 177.160 176.117 -0.624 0.000 1.111 35 I CA 1.164 62.090 61.300 -0.624 0.000 1.382 35 I CB -0.371 37.001 38.000 -1.047 0.000 1.060 35 I HN -0.095 nan 8.210 nan 0.000 0.418 36 F N 0.692 120.525 119.950 -0.195 0.000 2.186 36 F HA -0.120 4.408 4.527 0.001 0.000 0.299 36 F C 2.516 178.243 175.800 -0.121 0.000 1.090 36 F CA 1.420 59.297 58.000 -0.205 0.000 1.307 36 F CB -1.213 37.791 39.000 0.005 0.000 1.019 36 F HN 0.171 nan 8.300 nan 0.000 0.489 37 E N 0.913 121.167 120.200 0.089 0.000 2.072 37 E HA -0.161 4.190 4.350 0.001 0.000 0.191 37 E C 1.978 178.553 176.600 -0.042 0.000 0.985 37 E CA 1.266 57.710 56.400 0.072 0.000 0.801 37 E CB -0.081 29.673 29.700 0.089 0.000 0.750 37 E HN -0.083 nan 8.360 nan 0.000 0.452 38 K N 0.339 120.663 120.400 -0.127 0.000 2.063 38 K HA -0.041 4.279 4.320 0.001 0.000 0.208 38 K C 2.123 178.580 176.600 -0.237 0.000 1.048 38 K CA 1.234 57.418 56.287 -0.171 0.000 0.928 38 K CB -0.627 31.744 32.500 -0.214 0.000 0.713 38 K HN 0.237 nan 8.250 nan 0.000 0.442 39 L N -0.079 120.910 121.223 -0.390 0.000 2.083 39 L HA -0.127 4.214 4.340 0.001 0.000 0.209 39 L C 2.183 178.881 176.870 -0.287 0.000 1.083 39 L CA 0.974 55.437 54.840 -0.627 0.000 0.752 39 L CB -0.372 40.847 42.059 -1.399 0.000 0.899 39 L HN 0.103 nan 8.230 nan 0.000 0.433 40 I N -0.202 120.361 120.570 -0.013 0.000 2.179 40 I HA -0.273 3.898 4.170 0.001 0.000 0.242 40 I C 2.424 178.596 176.117 0.092 0.000 1.088 40 I CA 1.381 62.840 61.300 0.266 0.000 1.357 40 I CB -0.263 37.864 38.000 0.212 0.000 1.051 40 I HN 0.246 nan 8.210 nan 0.000 0.409 41 E N 0.531 120.720 120.200 -0.018 0.000 2.077 41 E HA -0.215 4.135 4.350 0.001 0.000 0.193 41 E C 2.123 178.657 176.600 -0.110 0.000 0.989 41 E CA 0.857 57.225 56.400 -0.054 0.000 0.800 41 E CB -0.008 29.651 29.700 -0.067 0.000 0.746 41 E HN 0.217 nan 8.360 nan 0.000 0.452 42 K N 0.740 121.021 120.400 -0.199 0.000 2.057 42 K HA -0.156 4.165 4.320 0.001 0.000 0.206 42 K C 2.157 178.422 176.600 -0.558 0.000 1.050 42 K CA 1.107 57.119 56.287 -0.459 0.000 0.935 42 K CB -0.236 31.962 32.500 -0.503 0.000 0.715 42 K HN 0.019 nan 8.250 nan 0.000 0.439 43 Q N 0.980 120.707 119.800 -0.122 0.000 2.084 43 Q HA -0.035 4.306 4.340 0.001 0.000 0.202 43 Q C 2.009 178.135 176.000 0.209 0.000 0.978 43 Q CA 1.366 57.274 55.803 0.175 0.000 0.844 43 Q CB -0.234 28.816 28.738 0.521 0.000 0.898 43 Q HN 0.277 nan 8.270 nan 0.000 0.426 44 L N 0.091 121.398 121.223 0.140 0.000 2.141 44 L HA -0.127 4.214 4.340 0.001 0.000 0.209 44 L C 2.384 179.358 176.870 0.173 0.000 1.094 44 L CA 1.350 56.282 54.840 0.153 0.000 0.763 44 L CB -0.700 41.391 42.059 0.054 0.000 0.908 44 L HN 0.334 nan 8.230 nan 0.000 0.437 45 S N -0.757 114.985 115.700 0.070 0.000 2.481 45 S HA -0.072 4.398 4.470 0.001 0.000 0.231 45 S C 1.553 176.380 174.600 0.380 0.000 0.996 45 S CA 0.508 58.790 58.200 0.136 0.000 0.942 45 S CB -0.341 62.878 63.200 0.031 0.000 0.768 45 S HN 0.259 nan 8.310 nan 0.000 0.520 46 F N 1.316 121.419 119.950 0.255 0.000 2.765 46 F HA 0.439 4.967 4.527 0.001 0.000 0.302 46 F C 0.574 176.620 175.800 0.409 0.000 1.111 46 F CA -2.494 55.679 58.000 0.288 0.000 1.359 46 F CB -1.330 37.840 39.000 0.283 0.000 1.097 46 F HN 0.200 nan 8.300 nan 0.000 0.577 47 F N 3.649 123.846 119.950 0.412 0.000 2.604 47 F HA 0.035 4.562 4.527 0.001 0.000 0.393 47 F C 0.215 176.215 175.800 0.333 0.000 1.043 47 F CA -0.365 57.808 58.000 0.288 0.000 1.227 47 F CB 0.191 39.304 39.000 0.189 0.000 1.016 47 F HN 0.117 nan 8.300 nan 0.000 0.556 48 W N 5.790 126.688 121.300 -0.671 0.000 3.083 48 W HA 0.611 5.272 4.660 0.001 0.000 0.333 48 W C -1.646 174.451 176.519 -0.703 0.000 1.217 48 W CA -1.361 55.681 57.345 -0.505 0.000 1.170 48 W CB 1.046 30.381 29.460 -0.207 0.000 1.437 48 W HN 0.402 nan 8.180 nan 0.000 0.557 49 R N 2.257 122.631 120.500 -0.211 0.000 2.320 49 R HA 0.268 4.609 4.340 0.001 0.000 0.319 49 R C -1.696 174.594 176.300 -0.017 0.000 0.969 49 R CA -1.603 54.350 56.100 -0.246 0.000 0.857 49 R CB 1.968 32.199 30.300 -0.115 0.000 1.160 49 R HN 0.037 nan 8.270 nan 0.000 0.491 50 P HA -0.253 nan 4.420 nan 0.000 0.216 50 P C 0.321 177.506 177.300 -0.191 0.000 1.167 50 P CA 1.489 64.628 63.100 0.064 0.000 0.914 50 P CB 0.350 31.995 31.700 -0.091 0.000 0.793 51 E N -0.034 119.916 120.200 -0.416 0.000 2.331 51 E HA -0.209 4.141 4.350 0.001 0.000 0.199 51 E C 1.761 178.227 176.600 -0.224 0.000 1.008 51 E CA 0.979 57.023 56.400 -0.594 0.000 0.843 51 E CB -1.172 28.340 29.700 -0.313 0.000 0.761 51 E HN 0.553 nan 8.360 nan 0.000 0.507 52 E N 1.320 121.474 120.200 -0.077 0.000 2.511 52 E HA -0.056 4.295 4.350 0.001 0.000 0.196 52 E C -0.268 176.374 176.600 0.070 0.000 1.066 52 E CA 0.234 56.645 56.400 0.018 0.000 0.871 52 E CB 0.314 30.040 29.700 0.043 0.000 0.863 52 E HN 0.071 nan 8.360 nan 0.000 0.520 53 V N 2.445 122.429 119.914 0.117 0.000 2.427 53 V HA 0.096 4.217 4.120 0.001 0.000 0.286 53 V C -0.222 176.018 176.094 0.243 0.000 1.034 53 V CA -0.859 61.541 62.300 0.168 0.000 0.893 53 V CB 1.406 33.335 31.823 0.177 0.000 0.982 53 V HN 0.093 nan 8.190 nan 0.000 0.452 54 D N 3.884 124.372 120.400 0.147 0.000 2.343 54 D HA 0.248 4.888 4.640 0.001 0.000 0.255 54 D C 0.538 176.887 176.300 0.081 0.000 1.187 54 D CA -0.097 53.974 54.000 0.119 0.000 0.875 54 D CB 1.598 42.443 40.800 0.075 0.000 1.136 54 D HN 0.388 nan 8.370 nan 0.000 0.469 55 V N 1.482 121.416 119.914 0.033 0.000 3.253 55 V HA 0.134 4.255 4.120 0.001 0.000 0.320 55 V C 1.784 177.848 176.094 -0.051 0.000 1.442 55 V CA 0.377 62.655 62.300 -0.037 0.000 1.097 55 V CB -0.390 31.331 31.823 -0.171 0.000 1.008 55 V HN 0.511 nan 8.190 nan 0.000 0.463 56 S N 1.994 117.683 115.700 -0.018 0.000 2.387 56 S HA -0.224 4.247 4.470 0.001 0.000 0.230 56 S C 1.920 176.510 174.600 -0.017 0.000 1.035 56 S CA 1.702 59.893 58.200 -0.015 0.000 1.014 56 S CB -0.536 62.669 63.200 0.008 0.000 0.836 56 S HN 0.683 nan 8.310 nan 0.000 0.466 57 R N 0.491 120.984 120.500 -0.011 0.000 2.299 57 R HA 0.132 4.472 4.340 0.001 0.000 0.197 57 R C 0.949 177.231 176.300 -0.030 0.000 0.971 57 R CA 0.826 56.918 56.100 -0.014 0.000 1.030 57 R CB -0.380 29.919 30.300 -0.002 0.000 0.932 57 R HN 0.470 nan 8.270 nan 0.000 0.477 58 D N 0.834 121.206 120.400 -0.046 0.000 2.264 58 D HA -0.104 4.537 4.640 0.001 0.000 0.208 58 D C 1.828 178.080 176.300 -0.079 0.000 0.966 58 D CA 0.747 54.699 54.000 -0.080 0.000 0.864 58 D CB 0.002 40.743 40.800 -0.099 0.000 0.933 58 D HN 0.131 nan 8.370 nan 0.000 0.499 59 R N 0.904 121.370 120.500 -0.057 0.000 2.070 59 R HA -0.114 4.226 4.340 0.001 0.000 0.233 59 R C 2.263 178.568 176.300 0.009 0.000 1.137 59 R CA 1.465 57.547 56.100 -0.029 0.000 0.945 59 R CB -0.291 29.991 30.300 -0.030 0.000 0.845 59 R HN 0.285 nan 8.270 nan 0.000 0.430 60 I N -1.295 119.269 120.570 -0.010 0.000 2.394 60 I HA -0.146 4.024 4.170 0.001 0.000 0.251 60 I C 0.989 177.086 176.117 -0.033 0.000 1.136 60 I CA 1.368 62.659 61.300 -0.015 0.000 1.425 60 I CB -0.626 37.364 38.000 -0.017 0.000 1.079 60 I HN 0.041 nan 8.210 nan 0.000 0.425 61 D N 1.118 121.492 120.400 -0.044 0.000 2.097 61 D HA -0.223 4.418 4.640 0.001 0.000 0.195 61 D C 2.047 178.279 176.300 -0.112 0.000 0.989 61 D CA 1.616 55.573 54.000 -0.072 0.000 0.827 61 D CB -0.548 40.201 40.800 -0.086 0.000 0.966 61 D HN 0.529 nan 8.370 nan 0.000 0.456 62 Y N 1.099 121.247 120.300 -0.253 0.000 2.224 62 Y HA -0.214 4.337 4.550 0.001 0.000 0.289 62 Y C 2.249 178.037 175.900 -0.187 0.000 1.146 62 Y CA 1.409 59.319 58.100 -0.317 0.000 1.182 62 Y CB -0.072 38.172 38.460 -0.360 0.000 0.983 62 Y HN -0.153 nan 8.280 nan 0.000 0.524 63 Q N 0.501 120.245 119.800 -0.093 0.000 2.119 63 Q HA -0.040 4.300 4.340 0.001 0.000 0.201 63 Q C 2.285 178.181 176.000 -0.173 0.000 0.972 63 Q CA 1.664 57.395 55.803 -0.120 0.000 0.847 63 Q CB -0.675 28.054 28.738 -0.015 0.000 0.903 63 Q HN 0.551 nan 8.270 nan 0.000 0.433 64 A N -0.521 122.215 122.820 -0.140 0.000 2.119 64 A HA 0.084 4.404 4.320 0.001 0.000 0.217 64 A C 0.766 178.258 177.584 -0.153 0.000 1.153 64 A CA 0.030 51.996 52.037 -0.118 0.000 0.692 64 A CB -0.395 18.558 19.000 -0.078 0.000 0.799 64 A HN 0.329 nan 8.150 nan 0.000 0.458 65 L N 0.404 121.489 121.223 -0.231 0.000 2.482 65 L HA 0.167 4.508 4.340 0.001 0.000 0.273 65 L C -2.200 174.530 176.870 -0.234 0.000 1.228 65 L CA -1.714 52.990 54.840 -0.227 0.000 0.827 65 L CB 0.033 41.912 42.059 -0.301 0.000 1.099 65 L HN 0.056 nan 8.230 nan 0.000 0.494 66 P HA 0.070 nan 4.420 nan 0.000 0.275 66 P C 0.068 177.219 177.300 -0.249 0.000 1.228 66 P CA -0.283 62.693 63.100 -0.208 0.000 0.786 66 P CB 0.798 32.351 31.700 -0.246 0.000 0.927 67 E N 1.551 121.667 120.200 -0.140 0.000 2.171 67 E HA -0.274 4.076 4.350 0.001 0.000 0.197 67 E C 1.589 178.168 176.600 -0.035 0.000 0.997 67 E CA 1.873 58.219 56.400 -0.091 0.000 0.810 67 E CB -0.597 29.076 29.700 -0.046 0.000 0.738 67 E HN 0.652 nan 8.360 nan 0.000 0.467 68 H N -1.349 117.702 119.070 -0.031 0.000 2.428 68 H HA 0.117 4.674 4.556 0.001 0.000 0.296 68 H C 1.709 177.055 175.328 0.031 0.000 1.062 68 H CA 1.445 57.479 56.048 -0.023 0.000 1.350 68 H CB -0.224 29.499 29.762 -0.065 0.000 1.403 68 H HN 0.195 nan 8.280 nan 0.000 0.533 69 E N 0.804 120.710 120.200 -0.489 0.000 2.112 69 E HA -0.067 4.284 4.350 0.001 0.000 0.190 69 E C 1.953 178.583 176.600 0.051 0.000 0.979 69 E CA 0.602 56.900 56.400 -0.171 0.000 0.814 69 E CB 0.096 29.660 29.700 -0.228 0.000 0.762 69 E HN 0.501 nan 8.360 nan 0.000 0.460 70 K N 0.003 120.347 120.400 -0.094 0.000 2.026 70 K HA -0.202 4.118 4.320 0.001 0.000 0.208 70 K C 2.185 178.899 176.600 0.191 0.000 1.048 70 K CA 1.423 57.652 56.287 -0.096 0.000 0.929 70 K CB -0.232 32.086 32.500 -0.303 0.000 0.713 70 K HN 0.134 nan 8.250 nan 0.000 0.439 71 H N 1.042 120.148 119.070 0.059 0.000 2.319 71 H HA -0.080 4.476 4.556 0.001 0.000 0.299 71 H C 1.794 177.198 175.328 0.127 0.000 1.092 71 H CA 1.814 57.915 56.048 0.088 0.000 1.302 71 H CB -0.133 29.645 29.762 0.028 0.000 1.373 71 H HN 0.101 nan 8.280 nan 0.000 0.497 72 I N -0.786 119.806 120.570 0.036 0.000 2.179 72 I HA -0.244 3.927 4.170 0.001 0.000 0.242 72 I C 2.084 178.322 176.117 0.200 0.000 1.088 72 I CA 1.285 62.607 61.300 0.037 0.000 1.357 72 I CB -0.344 37.684 38.000 0.045 0.000 1.051 72 I HN 0.252 nan 8.210 nan 0.000 0.409 73 F N 1.166 121.152 119.950 0.061 0.000 2.102 73 F HA -0.251 4.277 4.527 0.001 0.000 0.298 73 F C 2.337 178.097 175.800 -0.066 0.000 1.105 73 F CA 1.658 59.596 58.000 -0.104 0.000 1.239 73 F CB -0.092 38.664 39.000 -0.406 0.000 0.991 73 F HN -0.099 nan 8.300 nan 0.000 0.474 74 I N -0.307 120.346 120.570 0.139 0.000 2.315 74 I HA -0.242 3.928 4.170 0.001 0.000 0.248 74 I C 2.706 178.754 176.117 -0.116 0.000 1.117 74 I CA 1.669 62.967 61.300 -0.004 0.000 1.404 74 I CB -1.384 36.700 38.000 0.141 0.000 1.071 74 I HN 0.288 nan 8.210 nan 0.000 0.419 75 S N 0.708 116.355 115.700 -0.089 0.000 2.382 75 S HA -0.218 4.253 4.470 0.001 0.000 0.228 75 S C 1.898 176.486 174.600 -0.021 0.000 1.027 75 S CA 1.706 59.890 58.200 -0.028 0.000 0.991 75 S CB -0.413 62.770 63.200 -0.028 0.000 0.823 75 S HN 0.503 nan 8.310 nan 0.000 0.469 76 N N 0.195 118.871 118.700 -0.041 0.000 2.142 76 N HA -0.113 4.627 4.740 0.001 0.000 0.186 76 N C 1.907 177.229 175.510 -0.313 0.000 1.023 76 N CA 1.376 54.303 53.050 -0.204 0.000 0.852 76 N CB -0.256 38.157 38.487 -0.123 0.000 0.998 76 N HN 0.372 nan 8.380 nan 0.000 0.424 77 L N 2.051 123.009 121.223 -0.442 0.000 2.083 77 L HA -0.082 4.259 4.340 0.001 0.000 0.209 77 L C 2.139 178.759 176.870 -0.418 0.000 1.083 77 L CA 1.582 56.110 54.840 -0.521 0.000 0.752 77 L CB -0.393 41.303 42.059 -0.604 0.000 0.899 77 L HN 0.042 nan 8.230 nan 0.000 0.433 78 K N -1.932 118.311 120.400 -0.262 0.000 2.057 78 K HA -0.229 4.092 4.320 0.001 0.000 0.207 78 K C 2.128 178.657 176.600 -0.119 0.000 1.049 78 K CA 1.669 57.861 56.287 -0.157 0.000 0.931 78 K CB -0.414 32.042 32.500 -0.073 0.000 0.714 78 K HN 0.291 nan 8.250 nan 0.000 0.440 79 Y N 2.376 122.493 120.300 -0.304 0.000 2.200 79 Y HA -0.196 4.355 4.550 0.001 0.000 0.290 79 Y C 2.085 177.768 175.900 -0.362 0.000 1.137 79 Y CA 1.423 59.321 58.100 -0.337 0.000 1.163 79 Y CB -0.212 37.958 38.460 -0.483 0.000 0.988 79 Y HN 0.089 nan 8.280 nan 0.000 0.518 80 Q N -0.943 118.594 119.800 -0.438 0.000 2.061 80 Q HA -0.188 4.152 4.340 0.001 0.000 0.204 80 Q C 2.140 177.888 176.000 -0.420 0.000 0.984 80 Q CA 2.433 57.943 55.803 -0.488 0.000 0.846 80 Q CB -0.398 28.004 28.738 -0.560 0.000 0.902 80 Q HN 0.392 nan 8.270 nan 0.000 0.421 81 T N 1.783 116.006 114.554 -0.552 0.000 2.699 81 T HA -0.186 4.164 4.350 0.001 0.000 0.268 81 T C 1.780 176.481 174.700 0.001 0.000 1.036 81 T CA 1.254 63.258 62.100 -0.160 0.000 1.147 81 T CB -0.322 68.510 68.868 -0.061 0.000 0.862 81 T HN 0.266 nan 8.240 nan 0.000 0.446 82 L N 0.459 121.624 121.223 -0.096 0.000 1.994 82 L HA -0.050 4.291 4.340 0.001 0.000 0.208 82 L C 2.309 179.109 176.870 -0.116 0.000 1.071 82 L CA 1.436 56.230 54.840 -0.077 0.000 0.745 82 L CB -0.363 41.652 42.059 -0.073 0.000 0.892 82 L HN 0.249 nan 8.230 nan 0.000 0.431 83 L N -0.254 120.793 121.223 -0.294 0.000 2.012 83 L HA -0.265 4.076 4.340 0.001 0.000 0.210 83 L C 2.280 179.184 176.870 0.057 0.000 1.073 83 L CA 1.578 56.247 54.840 -0.285 0.000 0.748 83 L CB -0.880 40.698 42.059 -0.801 0.000 0.891 83 L HN 0.355 nan 8.230 nan 0.000 0.431 84 D N -0.653 119.897 120.400 0.249 0.000 2.219 84 D HA -0.104 4.536 4.640 0.001 0.000 0.205 84 D C 2.362 178.754 176.300 0.153 0.000 0.970 84 D CA 0.899 55.109 54.000 0.349 0.000 0.851 84 D CB 0.183 41.316 40.800 0.555 0.000 0.943 84 D HN 0.190 nan 8.370 nan 0.000 0.488 85 S N 0.479 116.240 115.700 0.101 0.000 2.348 85 S HA -0.083 4.388 4.470 0.001 0.000 0.221 85 S C 2.190 176.778 174.600 -0.020 0.000 1.033 85 S CA 0.533 58.750 58.200 0.028 0.000 1.010 85 S CB -0.044 63.167 63.200 0.019 0.000 0.891 85 S HN 0.275 nan 8.310 nan 0.000 0.442 86 I N 1.430 121.992 120.570 -0.013 0.000 2.226 86 I HA -0.174 3.996 4.170 0.001 0.000 0.245 86 I C 2.395 178.458 176.117 -0.090 0.000 1.100 86 I CA 1.042 62.317 61.300 -0.041 0.000 1.374 86 I CB -0.305 37.711 38.000 0.026 0.000 1.057 86 I HN 0.250 nan 8.210 nan 0.000 0.413 87 Q N 0.468 120.259 119.800 -0.015 0.000 2.435 87 Q HA -0.002 4.338 4.340 0.001 0.000 0.207 87 Q C 2.180 178.051 176.000 -0.216 0.000 0.956 87 Q CA 1.075 56.836 55.803 -0.070 0.000 0.917 87 Q CB -0.193 28.628 28.738 0.138 0.000 0.997 87 Q HN 0.581 nan 8.270 nan 0.000 0.497 88 G N 1.594 110.302 108.800 -0.154 0.000 2.408 88 G HA2 -0.228 3.733 3.960 0.001 0.000 0.215 88 G HA3 -0.228 3.733 3.960 0.001 0.000 0.215 88 G C 1.574 176.333 174.900 -0.234 0.000 1.156 88 G CA 0.653 45.637 45.100 -0.192 0.000 0.793 88 G HN 0.397 nan 8.290 nan 0.000 0.535 89 R N -0.400 119.959 120.500 -0.235 0.000 2.167 89 R HA 0.232 4.572 4.340 0.001 0.000 0.201 89 R C 2.307 178.395 176.300 -0.354 0.000 1.024 89 R CA 1.096 57.045 56.100 -0.251 0.000 1.053 89 R CB -0.496 29.686 30.300 -0.197 0.000 0.987 89 R HN 0.134 nan 8.270 nan 0.000 0.493 90 S N 2.261 117.672 115.700 -0.482 0.000 2.370 90 S HA -0.017 4.454 4.470 0.001 0.000 0.226 90 S C -1.039 173.153 174.600 -0.679 0.000 1.033 90 S CA 1.214 58.946 58.200 -0.781 0.000 1.011 90 S CB -0.911 61.370 63.200 -1.533 0.000 0.852 90 S HN 0.284 nan 8.310 nan 0.000 0.457 91 P HA -0.026 nan 4.420 nan 0.000 0.217 91 P C 1.099 178.195 177.300 -0.340 0.000 1.150 91 P CA 0.938 63.739 63.100 -0.497 0.000 0.832 91 P CB -0.111 30.998 31.700 -0.985 0.000 0.787 92 N N -0.644 117.850 118.700 -0.343 0.000 2.039 92 N HA -0.105 4.636 4.740 0.001 0.000 0.193 92 N C 1.787 177.183 175.510 -0.190 0.000 1.044 92 N CA 1.190 54.102 53.050 -0.230 0.000 0.847 92 N CB -1.248 37.115 38.487 -0.207 0.000 1.030 92 N HN -0.059 nan 8.380 nan 0.000 0.422 93 V N 1.337 121.121 119.914 -0.218 0.000 2.407 93 V HA -0.150 3.971 4.120 0.001 0.000 0.248 93 V C 2.273 178.281 176.094 -0.144 0.000 1.055 93 V CA 1.830 64.022 62.300 -0.179 0.000 1.049 93 V CB -0.849 30.860 31.823 -0.190 0.000 0.662 93 V HN 0.327 nan 8.190 nan 0.000 0.455 94 A N -0.698 122.025 122.820 -0.162 0.000 1.903 94 A HA 0.092 4.412 4.320 0.001 0.000 0.213 94 A C 2.118 179.693 177.584 -0.014 0.000 1.185 94 A CA 1.140 53.144 52.037 -0.055 0.000 0.628 94 A CB -0.194 18.824 19.000 0.031 0.000 0.830 94 A HN 0.474 nan 8.150 nan 0.000 0.446 95 L N -0.976 120.235 121.223 -0.019 0.000 2.316 95 L HA 0.128 4.469 4.340 0.001 0.000 0.207 95 L C 2.313 179.225 176.870 0.071 0.000 1.070 95 L CA 0.174 55.052 54.840 0.063 0.000 0.820 95 L CB -0.494 41.653 42.059 0.146 0.000 0.992 95 L HN 0.265 nan 8.230 nan 0.000 0.466 96 L N 0.753 121.974 121.223 -0.003 0.000 2.089 96 L HA -0.197 4.143 4.340 0.001 0.000 0.213 96 L C -0.362 176.516 176.870 0.012 0.000 1.079 96 L CA 1.666 56.506 54.840 -0.000 0.000 0.758 96 L CB -1.552 40.478 42.059 -0.048 0.000 0.891 96 L HN 0.270 nan 8.230 nan 0.000 0.433 97 P HA -0.070 nan 4.420 nan 0.000 0.237 97 P C 1.298 178.754 177.300 0.260 0.000 1.178 97 P CA 1.106 64.135 63.100 -0.119 0.000 0.766 97 P CB 0.169 31.784 31.700 -0.143 0.000 0.876 98 L N -2.306 119.029 121.223 0.186 0.000 2.731 98 L HA 0.249 4.590 4.340 0.001 0.000 0.240 98 L C 0.867 177.835 176.870 0.163 0.000 1.120 98 L CA -0.257 54.674 54.840 0.151 0.000 0.913 98 L CB 0.164 42.123 42.059 -0.167 0.000 1.213 98 L HN -0.154 nan 8.230 nan 0.000 0.515 99 I N 0.617 121.277 120.570 0.150 0.000 2.556 99 I HA -0.043 4.128 4.170 0.001 0.000 0.284 99 I C 1.004 177.119 176.117 -0.003 0.000 1.114 99 I CA 0.377 61.658 61.300 -0.031 0.000 1.418 99 I CB 1.270 39.222 38.000 -0.081 0.000 1.394 99 I HN 0.134 nan 8.210 nan 0.000 0.552 100 S N 5.978 121.638 115.700 -0.066 0.000 2.603 100 S HA 0.342 4.813 4.470 0.001 0.000 0.232 100 S C 0.110 174.686 174.600 -0.040 0.000 1.016 100 S CA -0.514 57.680 58.200 -0.010 0.000 0.976 100 S CB -0.316 62.919 63.200 0.057 0.000 0.921 100 S HN 0.581 nan 8.310 nan 0.000 0.516 101 I N -2.011 118.513 120.570 -0.077 0.000 2.545 101 I HA 0.548 4.719 4.170 0.001 0.000 0.292 101 I C -2.454 173.634 176.117 -0.049 0.000 1.040 101 I CA -2.891 58.376 61.300 -0.055 0.000 1.068 101 I CB 2.282 40.268 38.000 -0.024 0.000 1.251 101 I HN -0.286 nan 8.210 nan 0.000 0.424 102 P HA -0.201 nan 4.420 nan 0.000 0.217 102 P C 1.145 178.493 177.300 0.081 0.000 1.150 102 P CA 1.522 64.608 63.100 -0.023 0.000 0.832 102 P CB 0.016 31.645 31.700 -0.118 0.000 0.787 103 E N 0.206 120.480 120.200 0.124 0.000 2.110 103 E HA -0.169 4.182 4.350 0.001 0.000 0.193 103 E C 2.036 178.772 176.600 0.227 0.000 0.988 103 E CA 0.984 57.543 56.400 0.265 0.000 0.804 103 E CB -1.315 28.568 29.700 0.306 0.000 0.745 103 E HN 0.155 nan 8.360 nan 0.000 0.458 104 L N 1.752 122.984 121.223 0.013 0.000 2.109 104 L HA -0.044 4.296 4.340 0.001 0.000 0.207 104 L C 2.383 179.238 176.870 -0.026 0.000 1.086 104 L CA 1.935 56.633 54.840 -0.237 0.000 0.760 104 L CB -0.630 41.101 42.059 -0.547 0.000 0.910 104 L HN 0.166 nan 8.230 nan 0.000 0.437 105 E N -1.280 118.921 120.200 0.001 0.000 2.077 105 E HA -0.203 4.148 4.350 0.001 0.000 0.193 105 E C 1.755 178.407 176.600 0.087 0.000 0.989 105 E CA 1.707 58.126 56.400 0.031 0.000 0.800 105 E CB 0.024 29.743 29.700 0.030 0.000 0.746 105 E HN 0.512 nan 8.360 nan 0.000 0.452 106 T N 0.697 115.353 114.554 0.170 0.000 2.904 106 T HA -0.136 4.214 4.350 0.001 0.000 0.267 106 T C 1.142 175.972 174.700 0.217 0.000 1.059 106 T CA 0.867 63.086 62.100 0.197 0.000 1.137 106 T CB -0.325 68.732 68.868 0.316 0.000 0.879 106 T HN 0.445 nan 8.240 nan 0.000 0.467 107 W N 1.675 123.048 121.300 0.122 0.000 2.355 107 W HA -0.161 4.500 4.660 0.002 0.000 0.309 107 W C 1.671 178.335 176.519 0.241 0.000 1.206 107 W CA 0.558 58.007 57.345 0.174 0.000 1.284 107 W CB -0.451 29.128 29.460 0.200 0.000 1.145 107 W HN 0.007 nan 8.180 nan 0.000 0.502 108 V N 1.866 121.728 119.914 -0.086 0.000 2.392 108 V HA -0.317 3.804 4.120 0.001 0.000 0.249 108 V C 2.262 178.207 176.094 -0.248 0.000 1.059 108 V CA 2.419 64.632 62.300 -0.145 0.000 1.051 108 V CB -0.830 30.979 31.823 -0.023 0.000 0.658 108 V HN 0.209 nan 8.190 nan 0.000 0.455 109 E N -0.480 119.638 120.200 -0.138 0.000 2.152 109 E HA -0.150 4.200 4.350 0.001 0.000 0.192 109 E C 2.246 178.785 176.600 -0.101 0.000 0.983 109 E CA 1.637 57.965 56.400 -0.120 0.000 0.818 109 E CB -0.258 29.408 29.700 -0.057 0.000 0.758 109 E HN 0.579 nan 8.360 nan 0.000 0.467 110 T N 0.789 115.281 114.554 -0.105 0.000 2.812 110 T HA -0.136 4.215 4.350 0.001 0.000 0.264 110 T C 1.228 175.871 174.700 -0.095 0.000 1.042 110 T CA 0.892 62.981 62.100 -0.018 0.000 1.140 110 T CB -0.266 68.648 68.868 0.077 0.000 0.870 110 T HN 0.343 nan 8.240 nan 0.000 0.445 111 W N 2.879 123.713 121.300 -0.776 0.000 2.332 111 W HA -0.083 4.578 4.660 0.002 0.000 0.321 111 W C 2.557 178.750 176.519 -0.543 0.000 1.219 111 W CA 1.079 57.861 57.345 -0.939 0.000 1.277 111 W CB -1.265 27.385 29.460 -1.350 0.000 1.161 111 W HN 0.245 nan 8.180 nan 0.000 0.476 112 A N 0.039 122.540 122.820 -0.532 0.000 1.940 112 A HA -0.225 4.096 4.320 0.001 0.000 0.219 112 A C 2.106 179.549 177.584 -0.235 0.000 1.176 112 A CA 1.810 53.557 52.037 -0.483 0.000 0.631 112 A CB -1.620 17.106 19.000 -0.456 0.000 0.814 112 A HN 0.464 nan 8.150 nan 0.000 0.446 113 F N 2.202 122.009 119.950 -0.238 0.000 2.126 113 F HA -0.218 4.309 4.527 0.001 0.000 0.299 113 F C 2.707 178.410 175.800 -0.162 0.000 1.096 113 F CA 1.967 59.868 58.000 -0.165 0.000 1.255 113 F CB -0.615 38.319 39.000 -0.109 0.000 0.997 113 F HN 0.324 nan 8.300 nan 0.000 0.479 114 S N -0.121 115.398 115.700 -0.301 0.000 2.400 114 S HA -0.204 4.267 4.470 0.001 0.000 0.232 114 S C 1.771 175.955 174.600 -0.694 0.000 1.025 114 S CA 1.313 59.268 58.200 -0.408 0.000 0.993 114 S CB -0.746 62.493 63.200 0.065 0.000 0.808 114 S HN 0.568 nan 8.310 nan 0.000 0.478 115 E N 1.557 121.456 120.200 -0.502 0.000 2.150 115 E HA -0.093 4.257 4.350 0.001 0.000 0.193 115 E C 2.447 178.833 176.600 -0.356 0.000 0.985 115 E CA 1.609 57.744 56.400 -0.442 0.000 0.814 115 E CB -0.900 28.706 29.700 -0.156 0.000 0.752 115 E HN 0.951 nan 8.360 nan 0.000 0.466 116 T N -0.481 113.838 114.554 -0.391 0.000 2.951 116 T HA -0.041 4.310 4.350 0.001 0.000 0.268 116 T C 1.929 176.395 174.700 -0.390 0.000 1.073 116 T CA 0.313 62.225 62.100 -0.313 0.000 1.134 116 T CB -0.060 68.652 68.868 -0.261 0.000 0.884 116 T HN -0.055 nan 8.240 nan 0.000 0.479 117 I N 1.880 122.092 120.570 -0.597 0.000 2.315 117 I HA -0.076 4.095 4.170 0.001 0.000 0.248 117 I C 2.403 178.264 176.117 -0.427 0.000 1.117 117 I CA 1.198 62.130 61.300 -0.615 0.000 1.404 117 I CB -1.475 35.999 38.000 -0.877 0.000 1.071 117 I HN 0.481 nan 8.210 nan 0.000 0.419 118 H N 0.250 119.096 119.070 -0.373 0.000 2.319 118 H HA -0.125 4.431 4.556 0.001 0.000 0.299 118 H C 2.492 177.465 175.328 -0.592 0.000 1.092 118 H CA 1.427 57.265 56.048 -0.350 0.000 1.302 118 H CB 0.043 29.730 29.762 -0.124 0.000 1.373 118 H HN 0.232 nan 8.280 nan 0.000 0.497 119 S N 0.365 115.963 115.700 -0.169 0.000 2.370 119 S HA -0.206 4.265 4.470 0.001 0.000 0.226 119 S C 2.054 176.616 174.600 -0.064 0.000 1.033 119 S CA 1.350 59.523 58.200 -0.044 0.000 1.011 119 S CB -0.211 63.006 63.200 0.030 0.000 0.852 119 S HN 0.352 nan 8.310 nan 0.000 0.457 120 R N 1.453 121.874 120.500 -0.133 0.000 2.096 120 R HA -0.108 4.232 4.340 0.001 0.000 0.235 120 R C 2.503 178.780 176.300 -0.038 0.000 1.127 120 R CA 1.715 57.762 56.100 -0.088 0.000 0.968 120 R CB -0.429 29.767 30.300 -0.174 0.000 0.861 120 R HN 0.514 nan 8.270 nan 0.000 0.440 121 S N -0.573 115.047 115.700 -0.133 0.000 2.382 121 S HA -0.183 4.288 4.470 0.001 0.000 0.228 121 S C 1.782 176.446 174.600 0.106 0.000 1.027 121 S CA 1.030 59.233 58.200 0.004 0.000 0.991 121 S CB -0.579 62.661 63.200 0.068 0.000 0.823 121 S HN 0.430 nan 8.310 nan 0.000 0.469 122 Y N 2.340 122.753 120.300 0.188 0.000 2.224 122 Y HA 0.027 4.577 4.550 0.001 0.000 0.289 122 Y C 3.113 179.138 175.900 0.209 0.000 1.146 122 Y CA 0.855 59.053 58.100 0.164 0.000 1.182 122 Y CB -1.617 36.942 38.460 0.164 0.000 0.983 122 Y HN 0.268 nan 8.280 nan 0.000 0.524 123 T N -1.157 113.641 114.554 0.407 0.000 2.788 123 T HA -0.218 4.133 4.350 0.001 0.000 0.268 123 T C 1.668 176.539 174.700 0.285 0.000 1.044 123 T CA 1.788 64.144 62.100 0.427 0.000 1.139 123 T CB -0.426 68.614 68.868 0.287 0.000 0.867 123 T HN 0.449 nan 8.240 nan 0.000 0.454 124 H N 1.080 120.232 119.070 0.136 0.000 2.319 124 H HA 0.005 4.562 4.556 0.001 0.000 0.299 124 H C 1.982 177.367 175.328 0.093 0.000 1.092 124 H CA 1.568 57.674 56.048 0.096 0.000 1.302 124 H CB -0.587 29.222 29.762 0.079 0.000 1.373 124 H HN 0.344 nan 8.280 nan 0.000 0.497 125 I N -0.275 120.342 120.570 0.078 0.000 2.113 125 I HA -0.270 3.901 4.170 0.001 0.000 0.238 125 I C 2.449 178.536 176.117 -0.049 0.000 1.070 125 I CA 1.569 62.858 61.300 -0.019 0.000 1.332 125 I CB -0.335 37.732 38.000 0.112 0.000 1.044 125 I HN 0.249 nan 8.210 nan 0.000 0.402 126 I N 0.162 120.722 120.570 -0.016 0.000 2.151 126 I HA -0.341 3.830 4.170 0.001 0.000 0.243 126 I C 2.741 178.800 176.117 -0.096 0.000 1.080 126 I CA 1.380 62.607 61.300 -0.122 0.000 1.339 126 I CB -0.475 37.366 38.000 -0.264 0.000 1.039 126 I HN 0.198 nan 8.210 nan 0.000 0.409 127 R N 0.681 121.177 120.500 -0.007 0.000 2.127 127 R HA -0.154 4.187 4.340 0.001 0.000 0.238 127 R C 1.512 177.786 176.300 -0.043 0.000 1.134 127 R CA 1.482 57.588 56.100 0.011 0.000 0.975 127 R CB -0.656 29.685 30.300 0.069 0.000 0.865 127 R HN 0.482 nan 8.270 nan 0.000 0.447 128 N N 0.191 118.834 118.700 -0.095 0.000 2.398 128 N HA 0.025 4.765 4.740 0.001 0.000 0.188 128 N C 1.458 176.897 175.510 -0.120 0.000 1.122 128 N CA 0.292 53.273 53.050 -0.115 0.000 0.866 128 N CB 0.367 38.738 38.487 -0.193 0.000 0.970 128 N HN 0.368 nan 8.380 nan 0.000 0.462 129 I N -3.650 116.826 120.570 -0.157 0.000 4.456 129 I HA 0.264 4.435 4.170 0.001 0.000 0.329 129 I C -0.071 175.914 176.117 -0.219 0.000 1.313 129 I CA -0.306 60.865 61.300 -0.215 0.000 1.205 129 I CB 0.246 38.019 38.000 -0.377 0.000 1.179 129 I HN -0.226 nan 8.210 nan 0.000 0.419 130 V N -0.975 118.831 119.914 -0.180 0.000 2.919 130 V HA 0.495 4.615 4.120 0.001 0.000 0.316 130 V C 0.514 176.576 176.094 -0.053 0.000 1.077 130 V CA -0.505 61.722 62.300 -0.121 0.000 0.977 130 V CB 1.394 33.128 31.823 -0.150 0.000 1.039 130 V HN 0.182 nan 8.190 nan 0.000 0.441 131 N N 0.364 119.052 118.700 -0.020 0.000 2.250 131 N HA -0.027 4.713 4.740 0.001 0.000 0.181 131 N C -0.233 175.279 175.510 0.003 0.000 1.017 131 N CA 1.298 54.346 53.050 -0.003 0.000 0.866 131 N CB 0.182 38.674 38.487 0.008 0.000 0.985 131 N HN 0.917 nan 8.380 nan 0.000 0.429 132 D N -0.570 119.831 120.400 0.000 0.000 2.421 132 D HA 0.220 4.861 4.640 0.001 0.000 0.254 132 D C -2.180 174.124 176.300 0.007 0.000 1.238 132 D CA -2.322 51.688 54.000 0.016 0.000 0.919 132 D CB 1.496 42.311 40.800 0.025 0.000 1.152 132 D HN -0.172 nan 8.370 nan 0.000 0.552 133 P HA -0.110 nan 4.420 nan 0.000 0.220 133 P C 1.201 178.534 177.300 0.055 0.000 1.144 133 P CA 0.745 63.839 63.100 -0.010 0.000 0.800 133 P CB 0.351 32.142 31.700 0.153 0.000 0.772 134 S N -0.909 114.868 115.700 0.128 0.000 2.419 134 S HA -0.105 4.365 4.470 0.001 0.000 0.235 134 S C 1.875 176.527 174.600 0.087 0.000 1.019 134 S CA 1.087 59.379 58.200 0.154 0.000 0.982 134 S CB -1.007 62.258 63.200 0.109 0.000 0.789 134 S HN 0.015 nan 8.310 nan 0.000 0.490 135 V N 1.160 121.092 119.914 0.031 0.000 2.295 135 V HA -0.148 3.973 4.120 0.001 0.000 0.246 135 V C 2.259 178.343 176.094 -0.016 0.000 1.049 135 V CA 1.525 63.833 62.300 0.014 0.000 1.024 135 V CB -0.979 30.849 31.823 0.008 0.000 0.648 135 V HN 0.357 nan 8.190 nan 0.000 0.447 136 V N -0.755 119.093 119.914 -0.109 0.000 2.244 136 V HA -0.182 3.939 4.120 0.001 0.000 0.244 136 V C 2.268 178.293 176.094 -0.115 0.000 1.042 136 V CA 1.996 64.184 62.300 -0.187 0.000 1.006 136 V CB -0.859 30.724 31.823 -0.400 0.000 0.641 136 V HN 0.394 nan 8.190 nan 0.000 0.446 137 F N 0.562 120.517 119.950 0.008 0.000 2.202 137 F HA -0.139 4.389 4.527 0.001 0.000 0.301 137 F C 2.160 177.966 175.800 0.011 0.000 1.082 137 F CA 1.266 59.272 58.000 0.009 0.000 1.313 137 F CB -0.706 38.302 39.000 0.013 0.000 1.024 137 F HN 0.213 nan 8.300 nan 0.000 0.495 138 D N -0.491 120.027 120.400 0.196 0.000 2.363 138 D HA -0.107 4.533 4.640 0.001 0.000 0.226 138 D C 1.129 177.480 176.300 0.085 0.000 1.020 138 D CA 0.765 54.838 54.000 0.121 0.000 0.892 138 D CB -0.105 40.750 40.800 0.092 0.000 0.900 138 D HN 0.358 nan 8.370 nan 0.000 0.531 139 D N -0.590 119.858 120.400 0.079 0.000 2.433 139 D HA 0.094 4.735 4.640 0.001 0.000 0.211 139 D C 1.952 178.288 176.300 0.060 0.000 1.114 139 D CA -0.040 53.997 54.000 0.061 0.000 0.837 139 D CB 0.448 41.279 40.800 0.052 0.000 0.984 139 D HN 0.054 nan 8.370 nan 0.000 0.505 140 I N -0.245 120.369 120.570 0.072 0.000 2.277 140 I HA -0.156 4.015 4.170 0.001 0.000 0.243 140 I C 2.117 178.267 176.117 0.055 0.000 1.094 140 I CA 0.480 61.818 61.300 0.063 0.000 1.393 140 I CB -0.183 37.866 38.000 0.082 0.000 1.078 140 I HN -0.061 nan 8.210 nan 0.000 0.417 141 V N 1.181 121.128 119.914 0.055 0.000 2.324 141 V HA -0.274 3.847 4.120 0.001 0.000 0.250 141 V C 2.346 178.460 176.094 0.034 0.000 1.060 141 V CA 2.681 65.005 62.300 0.040 0.000 1.042 141 V CB -1.165 30.678 31.823 0.035 0.000 0.650 141 V HN 0.637 nan 8.190 nan 0.000 0.450 142 T N -3.236 111.340 114.554 0.037 0.000 3.054 142 T HA 0.101 4.452 4.350 0.001 0.000 0.255 142 T C 0.810 175.529 174.700 0.032 0.000 1.035 142 T CA -0.218 61.900 62.100 0.031 0.000 0.941 142 T CB -0.417 68.469 68.868 0.029 0.000 1.026 142 T HN 0.371 nan 8.240 nan 0.000 0.533 143 N N 2.602 121.326 118.700 0.040 0.000 2.414 143 N HA -0.053 4.688 4.740 0.001 0.000 0.268 143 N C 0.917 176.441 175.510 0.024 0.000 1.286 143 N CA 0.329 53.405 53.050 0.044 0.000 0.896 143 N CB 0.878 39.400 38.487 0.058 0.000 1.093 143 N HN 0.496 nan 8.380 nan 0.000 0.480 144 E N 2.501 122.706 120.200 0.009 0.000 2.085 144 E HA -0.229 4.122 4.350 0.001 0.000 0.194 144 E C 0.894 177.460 176.600 -0.056 0.000 0.994 144 E CA 1.169 57.554 56.400 -0.025 0.000 0.801 144 E CB 0.303 29.976 29.700 -0.045 0.000 0.743 144 E HN 0.608 nan 8.360 nan 0.000 0.453 145 Q N 0.002 119.762 119.800 -0.067 0.000 2.119 145 Q HA -0.108 4.233 4.340 0.001 0.000 0.201 145 Q C 2.194 178.198 176.000 0.006 0.000 0.972 145 Q CA 0.858 56.610 55.803 -0.085 0.000 0.847 145 Q CB -0.059 28.639 28.738 -0.066 0.000 0.903 145 Q HN 0.441 nan 8.270 nan 0.000 0.433 146 I N 0.444 121.030 120.570 0.025 0.000 2.406 146 I HA -0.192 3.978 4.170 0.001 0.000 0.249 146 I C 1.972 178.105 176.117 0.025 0.000 1.122 146 I CA 0.932 62.244 61.300 0.020 0.000 1.431 146 I CB -0.757 37.276 38.000 0.055 0.000 1.087 146 I HN 0.268 nan 8.210 nan 0.000 0.424 147 Q N 1.030 120.842 119.800 0.020 0.000 2.167 147 Q HA -0.158 4.182 4.340 0.001 0.000 0.202 147 Q C 2.122 178.129 176.000 0.012 0.000 0.970 147 Q CA 1.157 56.973 55.803 0.022 0.000 0.855 147 Q CB -0.070 28.677 28.738 0.014 0.000 0.911 147 Q HN 0.457 nan 8.270 nan 0.000 0.438 148 K N 0.762 121.157 120.400 -0.007 0.000 2.025 148 K HA -0.141 4.179 4.320 0.001 0.000 0.207 148 K C 2.147 178.743 176.600 -0.006 0.000 1.049 148 K CA 1.197 57.477 56.287 -0.013 0.000 0.933 148 K CB -0.036 32.441 32.500 -0.039 0.000 0.714 148 K HN -0.019 nan 8.250 nan 0.000 0.438 149 R N 0.509 120.988 120.500 -0.034 0.000 2.152 149 R HA -0.058 4.282 4.340 0.001 0.000 0.232 149 R C 1.551 177.844 176.300 -0.013 0.000 1.117 149 R CA 1.507 57.546 56.100 -0.102 0.000 0.981 149 R CB -0.051 30.006 30.300 -0.405 0.000 0.870 149 R HN 0.159 nan 8.270 nan 0.000 0.451 150 A N 0.217 123.082 122.820 0.074 0.000 2.308 150 A HA 0.111 4.432 4.320 0.001 0.000 0.217 150 A C 0.101 177.730 177.584 0.075 0.000 1.216 150 A CA -0.353 51.773 52.037 0.150 0.000 0.864 150 A CB -0.099 18.997 19.000 0.161 0.000 0.902 150 A HN 0.281 nan 8.150 nan 0.000 0.499 151 E N 0.178 120.407 120.200 0.048 0.000 2.652 151 E HA 0.149 4.500 4.350 0.001 0.000 0.255 151 E C 1.287 177.910 176.600 0.039 0.000 0.952 151 E CA 1.427 57.847 56.400 0.033 0.000 0.947 151 E CB 0.125 29.837 29.700 0.020 0.000 0.912 151 E HN 0.783 nan 8.360 nan 0.000 0.489 152 G N 4.171 112.985 108.800 0.023 0.000 2.217 152 G HA2 -0.305 3.655 3.960 0.001 0.000 0.246 152 G HA3 -0.305 3.655 3.960 0.001 0.000 0.246 152 G C 1.113 176.070 174.900 0.095 0.000 0.990 152 G CA 0.324 45.433 45.100 0.014 0.000 0.627 152 G HN 0.562 nan 8.290 nan 0.000 0.522 153 I N 1.981 122.607 120.570 0.093 0.000 2.133 153 I HA -0.169 4.002 4.170 0.001 0.000 0.238 153 I C 3.080 179.274 176.117 0.129 0.000 1.074 153 I CA 2.267 63.623 61.300 0.094 0.000 1.342 153 I CB -0.527 37.508 38.000 0.057 0.000 1.053 153 I HN 0.434 nan 8.210 nan 0.000 0.404 154 S N 0.351 116.128 115.700 0.128 0.000 2.399 154 S HA -0.213 4.257 4.470 0.001 0.000 0.231 154 S C 2.149 176.818 174.600 0.115 0.000 1.022 154 S CA 1.397 59.696 58.200 0.165 0.000 0.983 154 S CB -0.879 62.377 63.200 0.094 0.000 0.803 154 S HN 0.571 nan 8.310 nan 0.000 0.480 155 S N 0.557 116.265 115.700 0.012 0.000 2.382 155 S HA -0.126 4.345 4.470 0.001 0.000 0.228 155 S C 1.739 176.269 174.600 -0.117 0.000 1.027 155 S CA 0.805 58.956 58.200 -0.082 0.000 0.991 155 S CB -0.946 62.151 63.200 -0.171 0.000 0.823 155 S HN 0.552 nan 8.310 nan 0.000 0.469 156 Y N 0.362 120.644 120.300 -0.030 0.000 2.200 156 Y HA 0.026 4.576 4.550 0.001 0.000 0.290 156 Y C 2.376 178.262 175.900 -0.024 0.000 1.137 156 Y CA 1.252 59.309 58.100 -0.072 0.000 1.163 156 Y CB -0.812 37.536 38.460 -0.186 0.000 0.988 156 Y HN 0.246 nan 8.280 nan 0.000 0.518 157 Y N 0.475 120.852 120.300 0.128 0.000 2.133 157 Y HA -0.216 4.335 4.550 0.001 0.000 0.287 157 Y C 2.200 178.114 175.900 0.024 0.000 1.134 157 Y CA 1.387 59.517 58.100 0.050 0.000 1.133 157 Y CB -0.807 37.662 38.460 0.015 0.000 0.987 157 Y HN 0.120 nan 8.280 nan 0.000 0.502 158 D N -0.143 120.373 120.400 0.194 0.000 2.149 158 D HA -0.166 4.475 4.640 0.001 0.000 0.198 158 D C 1.895 178.242 176.300 0.079 0.000 0.990 158 D CA 1.531 55.588 54.000 0.096 0.000 0.839 158 D CB -0.291 40.542 40.800 0.055 0.000 0.948 158 D HN 0.478 nan 8.370 nan 0.000 0.460 159 E N -0.291 119.949 120.200 0.067 0.000 2.152 159 E HA -0.084 4.267 4.350 0.001 0.000 0.192 159 E C 1.951 178.602 176.600 0.085 0.000 0.983 159 E CA 0.065 56.499 56.400 0.057 0.000 0.818 159 E CB 0.022 29.733 29.700 0.018 0.000 0.758 159 E HN 0.110 nan 8.360 nan 0.000 0.467 160 L N 0.887 122.173 121.223 0.105 0.000 2.056 160 L HA -0.102 4.238 4.340 0.001 0.000 0.207 160 L C 1.895 178.825 176.870 0.099 0.000 1.078 160 L CA 1.523 56.424 54.840 0.100 0.000 0.749 160 L CB -0.230 41.895 42.059 0.111 0.000 0.901 160 L HN 0.096 nan 8.230 nan 0.000 0.433 161 I N -0.251 120.377 120.570 0.097 0.000 2.179 161 I HA -0.297 3.873 4.170 0.001 0.000 0.242 161 I C 2.594 178.764 176.117 0.088 0.000 1.088 161 I CA 1.751 63.094 61.300 0.073 0.000 1.357 161 I CB -0.412 37.611 38.000 0.040 0.000 1.051 161 I HN 0.458 nan 8.210 nan 0.000 0.409 162 E N 1.021 121.279 120.200 0.098 0.000 2.049 162 E HA -0.279 4.072 4.350 0.001 0.000 0.198 162 E C 2.387 179.128 176.600 0.234 0.000 1.007 162 E CA 1.595 58.078 56.400 0.138 0.000 0.809 162 E CB -0.071 29.716 29.700 0.146 0.000 0.749 162 E HN 0.390 nan 8.360 nan 0.000 0.450 163 M N 0.112 119.833 119.600 0.203 0.000 2.159 163 M HA -0.135 4.345 4.480 0.001 0.000 0.263 163 M C 2.340 178.784 176.300 0.239 0.000 1.063 163 M CA 1.542 56.974 55.300 0.219 0.000 1.110 163 M CB -0.226 32.439 32.600 0.108 0.000 1.374 163 M HN 0.176 nan 8.290 nan 0.000 0.411 164 T N 0.155 114.819 114.554 0.183 0.000 2.746 164 T HA -0.112 4.238 4.350 0.001 0.000 0.267 164 T C 1.960 176.794 174.700 0.224 0.000 1.039 164 T CA 1.747 63.967 62.100 0.200 0.000 1.142 164 T CB -0.155 68.799 68.868 0.145 0.000 0.866 164 T HN 0.363 nan 8.240 nan 0.000 0.444 165 S N 0.288 116.092 115.700 0.174 0.000 2.359 165 S HA -0.109 4.362 4.470 0.001 0.000 0.224 165 S C 1.796 176.455 174.600 0.099 0.000 1.035 165 S CA 1.201 59.465 58.200 0.107 0.000 1.018 165 S CB -0.518 62.661 63.200 -0.035 0.000 0.876 165 S HN 0.510 nan 8.310 nan 0.000 0.448 166 Y N -0.183 120.193 120.300 0.127 0.000 2.224 166 Y HA -0.165 4.386 4.550 0.001 0.000 0.289 166 Y C 2.139 178.136 175.900 0.161 0.000 1.146 166 Y CA 1.219 59.383 58.100 0.107 0.000 1.182 166 Y CB -0.480 38.038 38.460 0.097 0.000 0.983 166 Y HN 0.436 nan 8.280 nan 0.000 0.524 167 W N 0.292 121.684 121.300 0.153 0.000 2.379 167 W HA -0.186 4.475 4.660 0.001 0.000 0.307 167 W C 2.253 178.834 176.519 0.104 0.000 1.200 167 W CA 2.292 59.686 57.345 0.082 0.000 1.297 167 W CB -0.967 28.492 29.460 -0.001 0.000 1.140 167 W HN 0.184 nan 8.180 nan 0.000 0.507 168 H N -1.031 118.082 119.070 0.072 0.000 2.387 168 H HA -0.164 4.392 4.556 0.001 0.000 0.299 168 H C 1.977 177.237 175.328 -0.112 0.000 1.090 168 H CA 1.468 57.422 56.048 -0.158 0.000 1.332 168 H CB -0.005 29.759 29.762 0.003 0.000 1.386 168 H HN 0.072 nan 8.280 nan 0.000 0.516 169 L N -0.500 120.769 121.223 0.077 0.000 2.102 169 L HA -0.097 4.244 4.340 0.001 0.000 0.202 169 L C 1.611 178.457 176.870 -0.039 0.000 1.076 169 L CA 1.213 56.053 54.840 -0.001 0.000 0.761 169 L CB -0.309 41.726 42.059 -0.040 0.000 0.921 169 L HN 0.265 nan 8.230 nan 0.000 0.444 170 L N -1.528 119.666 121.223 -0.049 0.000 2.556 170 L HA 0.422 4.763 4.340 0.001 0.000 0.226 170 L C 1.058 177.889 176.870 -0.066 0.000 1.089 170 L CA 0.647 55.373 54.840 -0.189 0.000 0.864 170 L CB -1.166 40.566 42.059 -0.545 0.000 1.067 170 L HN 0.335 nan 8.230 nan 0.000 0.477 171 G N 0.626 109.442 108.800 0.027 0.000 2.829 171 G HA2 -0.267 3.694 3.960 0.001 0.000 0.628 171 G HA3 -0.267 3.694 3.960 0.001 0.000 0.628 171 G C -0.132 174.961 174.900 0.322 0.000 1.412 171 G CA -0.171 44.987 45.100 0.096 0.000 0.864 171 G HN 0.306 nan 8.290 nan 0.000 0.544 172 E N -0.031 120.359 120.200 0.316 0.000 2.392 172 E HA 0.536 4.887 4.350 0.001 0.000 0.264 172 E C 0.907 177.626 176.600 0.199 0.000 1.024 172 E CA 1.288 57.862 56.400 0.291 0.000 0.903 172 E CB 0.441 30.271 29.700 0.217 0.000 0.963 172 E HN 2.242 nan 8.360 nan 0.000 0.432 173 G N 1.758 110.603 108.800 0.075 0.000 2.369 173 G HA2 0.085 4.046 3.960 0.001 0.000 0.295 173 G HA3 0.085 4.046 3.960 0.001 0.000 0.295 173 G C -1.068 173.577 174.900 -0.426 0.000 1.298 173 G CA -0.459 44.511 45.100 -0.217 0.000 0.940 173 G HN 0.540 nan 8.290 nan 0.000 0.536 174 T N 1.016 115.281 114.554 -0.482 0.000 2.771 174 T HA 0.756 5.107 4.350 0.001 0.000 0.281 174 T C -0.361 174.074 174.700 -0.441 0.000 0.982 174 T CA -0.043 61.868 62.100 -0.316 0.000 0.978 174 T CB 1.033 69.808 68.868 -0.154 0.000 0.930 174 T HN 0.622 nan 8.240 nan 0.000 0.447 175 H N 0.029 119.107 119.070 0.013 0.000 2.960 175 H HA 0.731 5.288 4.556 0.001 0.000 0.303 175 H C -0.021 175.320 175.328 0.022 0.000 1.412 175 H CA -0.965 55.100 56.048 0.028 0.000 1.227 175 H CB 1.527 31.320 29.762 0.053 0.000 1.912 175 H HN 0.643 nan 8.280 nan 0.000 0.583 176 T N -0.943 113.724 114.554 0.189 0.000 2.876 176 T HA 0.706 5.057 4.350 0.001 0.000 0.289 176 T C -1.195 173.569 174.700 0.107 0.000 1.014 176 T CA -0.788 61.377 62.100 0.109 0.000 0.986 176 T CB 1.149 70.059 68.868 0.070 0.000 1.021 176 T HN 0.320 nan 8.240 nan 0.000 0.458 177 V N 3.134 123.101 119.914 0.088 0.000 2.610 177 V HA 0.399 4.520 4.120 0.001 0.000 0.298 177 V C -0.457 175.678 176.094 0.068 0.000 1.067 177 V CA -1.174 61.181 62.300 0.092 0.000 0.894 177 V CB 1.443 33.351 31.823 0.142 0.000 1.015 177 V HN 1.070 nan 8.190 nan 0.000 0.432 178 N N 3.843 122.575 118.700 0.054 0.000 2.716 178 N HA -0.229 4.511 4.740 0.001 0.000 0.250 178 N C 1.197 176.727 175.510 0.034 0.000 1.033 178 N CA 1.696 54.771 53.050 0.041 0.000 0.727 178 N CB -0.955 37.557 38.487 0.041 0.000 0.950 178 N HN 1.664 nan 8.380 nan 0.000 0.541 179 G N -1.354 107.466 108.800 0.033 0.000 2.199 179 G HA2 -0.352 3.609 3.960 0.001 0.000 0.254 179 G HA3 -0.352 3.609 3.960 0.001 0.000 0.254 179 G C -0.090 174.825 174.900 0.024 0.000 0.982 179 G CA 0.827 45.943 45.100 0.026 0.000 0.632 179 G HN 0.741 nan 8.290 nan 0.000 0.529 180 K N 0.675 121.093 120.400 0.029 0.000 2.259 180 K HA 0.677 4.997 4.320 0.001 0.000 0.249 180 K C -0.649 175.966 176.600 0.025 0.000 0.942 180 K CA -0.657 55.644 56.287 0.022 0.000 0.816 180 K CB 1.672 34.184 32.500 0.020 0.000 1.155 180 K HN 0.018 nan 8.250 nan 0.000 0.428 181 T N 1.239 115.800 114.554 0.012 0.000 2.884 181 T HA 0.243 4.594 4.350 0.001 0.000 0.298 181 T C -0.317 174.378 174.700 -0.008 0.000 0.998 181 T CA -0.440 61.666 62.100 0.010 0.000 1.124 181 T CB 0.796 69.662 68.868 -0.003 0.000 0.931 181 T HN 0.369 nan 8.240 nan 0.000 0.531 182 V N 3.990 123.907 119.914 0.005 0.000 2.447 182 V HA 0.306 4.427 4.120 0.001 0.000 0.292 182 V C 0.152 176.247 176.094 0.001 0.000 1.021 182 V CA -0.817 61.447 62.300 -0.060 0.000 0.850 182 V CB 1.889 33.640 31.823 -0.120 0.000 1.005 182 V HN 1.006 nan 8.190 nan 0.000 0.426 183 T N 4.642 119.171 114.554 -0.042 0.000 2.845 183 T HA 0.594 4.945 4.350 0.001 0.000 0.288 183 T C -0.237 174.465 174.700 0.003 0.000 0.980 183 T CA -0.343 61.745 62.100 -0.021 0.000 1.071 183 T CB 1.593 70.437 68.868 -0.040 0.000 0.941 183 T HN 0.331 nan 8.240 nan 0.000 0.487 184 V N 2.860 122.817 119.914 0.072 0.000 2.483 184 V HA 0.657 4.778 4.120 0.001 0.000 0.297 184 V C -0.172 175.972 176.094 0.083 0.000 1.027 184 V CA -0.735 61.638 62.300 0.123 0.000 0.855 184 V CB 1.710 33.711 31.823 0.297 0.000 0.995 184 V HN 0.926 nan 8.190 nan 0.000 0.424 185 S N 4.622 120.333 115.700 0.019 0.000 2.594 185 S HA 0.488 4.958 4.470 0.001 0.000 0.296 185 S C 0.602 175.131 174.600 -0.117 0.000 1.124 185 S CA -0.615 57.567 58.200 -0.029 0.000 1.011 185 S CB 1.693 64.864 63.200 -0.050 0.000 1.016 185 S HN 0.715 nan 8.310 nan 0.000 0.485 186 L N 4.547 125.681 121.223 -0.149 0.000 2.083 186 L HA -0.039 4.301 4.340 0.001 0.000 0.209 186 L C 2.644 179.282 176.870 -0.387 0.000 1.083 186 L CA 1.584 56.200 54.840 -0.375 0.000 0.752 186 L CB -0.304 41.577 42.059 -0.297 0.000 0.899 186 L HN 0.885 nan 8.230 nan 0.000 0.433 187 R N -0.005 120.357 120.500 -0.229 0.000 2.091 187 R HA -0.272 4.069 4.340 0.001 0.000 0.238 187 R C 2.134 178.328 176.300 -0.176 0.000 1.136 187 R CA 1.943 57.928 56.100 -0.192 0.000 0.959 187 R CB -0.138 30.091 30.300 -0.118 0.000 0.856 187 R HN 0.269 nan 8.270 nan 0.000 0.437 188 E N 0.382 120.494 120.200 -0.145 0.000 2.106 188 E HA -0.168 4.183 4.350 0.001 0.000 0.192 188 E C 1.741 178.267 176.600 -0.123 0.000 0.984 188 E CA 0.985 57.322 56.400 -0.105 0.000 0.806 188 E CB -0.248 29.407 29.700 -0.076 0.000 0.750 188 E HN 0.349 nan 8.360 nan 0.000 0.458 189 L N 0.707 121.803 121.223 -0.212 0.000 2.093 189 L HA -0.029 4.312 4.340 0.001 0.000 0.208 189 L C 1.832 178.576 176.870 -0.211 0.000 1.085 189 L CA 1.808 56.513 54.840 -0.226 0.000 0.755 189 L CB -0.342 41.468 42.059 -0.416 0.000 0.904 189 L HN -0.011 nan 8.230 nan 0.000 0.435 190 K N -0.290 119.889 120.400 -0.369 0.000 2.097 190 K HA -0.221 4.100 4.320 0.001 0.000 0.206 190 K C 2.147 178.732 176.600 -0.025 0.000 1.049 190 K CA 1.627 57.771 56.287 -0.239 0.000 0.933 190 K CB -0.179 32.134 32.500 -0.312 0.000 0.717 190 K HN 0.355 nan 8.250 nan 0.000 0.442 191 K N 1.766 122.135 120.400 -0.051 0.000 2.057 191 K HA -0.159 4.162 4.320 0.001 0.000 0.206 191 K C 1.738 178.379 176.600 0.067 0.000 1.050 191 K CA 1.454 57.749 56.287 0.014 0.000 0.935 191 K CB 0.075 32.566 32.500 -0.015 0.000 0.715 191 K HN -0.033 nan 8.250 nan 0.000 0.439 192 K N 0.566 120.990 120.400 0.040 0.000 2.147 192 K HA -0.146 4.174 4.320 0.001 0.000 0.205 192 K C 2.122 178.758 176.600 0.060 0.000 1.049 192 K CA 1.066 57.395 56.287 0.070 0.000 0.936 192 K CB -0.153 32.382 32.500 0.058 0.000 0.722 192 K HN 0.135 nan 8.250 nan 0.000 0.446 193 L N 0.122 121.377 121.223 0.053 0.000 2.056 193 L HA -0.166 4.175 4.340 0.001 0.000 0.207 193 L C 2.073 178.916 176.870 -0.045 0.000 1.078 193 L CA 1.616 56.441 54.840 -0.024 0.000 0.749 193 L CB -0.689 41.339 42.059 -0.052 0.000 0.901 193 L HN 0.119 nan 8.230 nan 0.000 0.433 194 Y N -0.250 120.009 120.300 -0.070 0.000 2.145 194 Y HA -0.254 4.296 4.550 0.001 0.000 0.286 194 Y C 2.301 178.145 175.900 -0.094 0.000 1.145 194 Y CA 2.208 60.272 58.100 -0.061 0.000 1.148 194 Y CB -0.197 38.248 38.460 -0.025 0.000 0.981 194 Y HN 0.188 nan 8.280 nan 0.000 0.507 195 L N -1.360 119.905 121.223 0.069 0.000 2.046 195 L HA -0.281 4.060 4.340 0.001 0.000 0.208 195 L C 2.805 179.447 176.870 -0.380 0.000 1.077 195 L CA 1.349 56.120 54.840 -0.115 0.000 0.747 195 L CB -0.942 41.125 42.059 0.013 0.000 0.896 195 L HN 0.417 nan 8.230 nan 0.000 0.432 196 C N 0.082 119.234 119.300 -0.246 0.000 2.440 196 C HA -0.096 4.365 4.460 0.001 0.000 0.278 196 C C 2.719 177.492 174.990 -0.362 0.000 1.295 196 C CA 0.486 59.310 59.018 -0.323 0.000 1.738 196 C CB -0.716 26.942 27.740 -0.137 0.000 1.987 196 C HN 0.432 nan 8.230 nan 0.000 0.492 197 L N 0.018 121.067 121.223 -0.291 0.000 2.109 197 L HA -0.090 4.250 4.340 0.001 0.000 0.207 197 L C 2.615 179.311 176.870 -0.290 0.000 1.086 197 L CA 1.470 56.170 54.840 -0.233 0.000 0.760 197 L CB -0.550 41.358 42.059 -0.251 0.000 0.910 197 L HN 0.340 nan 8.230 nan 0.000 0.437 198 M N -0.638 118.719 119.600 -0.405 0.000 2.117 198 M HA -0.213 4.268 4.480 0.001 0.000 0.262 198 M C 2.528 178.566 176.300 -0.437 0.000 1.065 198 M CA 1.954 57.032 55.300 -0.370 0.000 1.114 198 M CB -0.442 31.976 32.600 -0.303 0.000 1.361 198 M HN 0.135 nan 8.290 nan 0.000 0.408 199 S N -0.875 114.511 115.700 -0.524 0.000 2.368 199 S HA -0.110 4.361 4.470 0.001 0.000 0.225 199 S C 1.838 176.216 174.600 -0.370 0.000 1.030 199 S CA 1.688 59.559 58.200 -0.548 0.000 0.999 199 S CB -0.502 62.231 63.200 -0.779 0.000 0.844 199 S HN 0.388 nan 8.310 nan 0.000 0.459 200 V N 2.961 122.704 119.914 -0.286 0.000 2.548 200 V HA -0.098 4.022 4.120 0.001 0.000 0.249 200 V C 2.540 178.635 176.094 0.001 0.000 1.055 200 V CA 1.771 64.023 62.300 -0.081 0.000 1.065 200 V CB -0.934 30.927 31.823 0.063 0.000 0.681 200 V HN 0.639 nan 8.190 nan 0.000 0.462 201 N N 0.862 119.512 118.700 -0.083 0.000 2.120 201 N HA -0.176 4.564 4.740 0.001 0.000 0.188 201 N C 1.866 177.317 175.510 -0.098 0.000 1.024 201 N CA 1.650 54.678 53.050 -0.037 0.000 0.852 201 N CB 0.054 38.512 38.487 -0.048 0.000 1.003 201 N HN 0.456 nan 8.380 nan 0.000 0.424 202 A N 1.703 124.286 122.820 -0.396 0.000 1.930 202 A HA -0.075 4.246 4.320 0.001 0.000 0.217 202 A C 2.341 179.830 177.584 -0.157 0.000 1.175 202 A CA 0.708 52.424 52.037 -0.535 0.000 0.627 202 A CB -0.678 17.705 19.000 -1.028 0.000 0.815 202 A HN 0.428 nan 8.150 nan 0.000 0.443 203 L N -0.611 120.549 121.223 -0.105 0.000 1.994 203 L HA -0.167 4.174 4.340 0.001 0.000 0.208 203 L C 2.442 179.405 176.870 0.155 0.000 1.071 203 L CA 1.898 56.727 54.840 -0.019 0.000 0.745 203 L CB -0.336 41.730 42.059 0.013 0.000 0.892 203 L HN 0.336 nan 8.230 nan 0.000 0.431 204 E N 0.160 120.517 120.200 0.262 0.000 2.106 204 E HA -0.172 4.178 4.350 0.001 0.000 0.192 204 E C 2.127 178.975 176.600 0.414 0.000 0.984 204 E CA 1.249 57.909 56.400 0.432 0.000 0.806 204 E CB -0.239 29.681 29.700 0.366 0.000 0.750 204 E HN 0.678 nan 8.360 nan 0.000 0.458 205 A N 1.418 124.393 122.820 0.259 0.000 1.874 205 A HA -0.044 4.276 4.320 0.001 0.000 0.214 205 A C 2.171 179.875 177.584 0.199 0.000 1.189 205 A CA 1.404 53.558 52.037 0.197 0.000 0.615 205 A CB -0.260 18.854 19.000 0.190 0.000 0.830 205 A HN 0.346 nan 8.150 nan 0.000 0.443 206 I N -4.188 116.501 120.570 0.198 0.000 3.812 206 I HA 0.142 4.312 4.170 0.001 0.000 0.292 206 I C 2.018 178.225 176.117 0.150 0.000 1.206 206 I CA 0.309 61.715 61.300 0.176 0.000 1.370 206 I CB -0.344 37.743 38.000 0.145 0.000 1.328 206 I HN 0.098 nan 8.210 nan 0.000 0.453 207 R N 0.577 121.116 120.500 0.065 0.000 2.105 207 R HA -0.106 4.234 4.340 0.001 0.000 0.239 207 R C 2.052 178.247 176.300 -0.175 0.000 1.135 207 R CA 1.902 57.981 56.100 -0.035 0.000 0.967 207 R CB -0.530 29.704 30.300 -0.111 0.000 0.861 207 R HN 0.312 nan 8.270 nan 0.000 0.442 208 F N -0.596 119.227 119.950 -0.211 0.000 2.234 208 F HA -0.051 4.477 4.527 0.001 0.000 0.296 208 F C 1.838 176.935 175.800 -1.171 0.000 1.089 208 F CA 0.775 58.364 58.000 -0.685 0.000 1.343 208 F CB -0.352 38.255 39.000 -0.656 0.000 1.040 208 F HN -0.078 nan 8.300 nan 0.000 0.498 209 Y N -0.840 119.277 120.300 -0.304 0.000 2.274 209 Y HA -0.187 4.363 4.550 0.001 0.000 0.290 209 Y C 2.434 178.465 175.900 0.218 0.000 1.145 209 Y CA 1.173 59.275 58.100 0.004 0.000 1.203 209 Y CB -0.885 37.712 38.460 0.229 0.000 0.984 209 Y HN -0.198 nan 8.280 nan 0.000 0.533 210 V N -0.460 119.602 119.914 0.247 0.000 2.358 210 V HA -0.288 3.832 4.120 0.001 0.000 0.246 210 V C 2.376 178.554 176.094 0.141 0.000 1.047 210 V CA 2.047 64.517 62.300 0.284 0.000 1.035 210 V CB -1.020 30.904 31.823 0.170 0.000 0.658 210 V HN 0.565 nan 8.190 nan 0.000 0.452 211 S N -0.173 115.487 115.700 -0.067 0.000 2.402 211 S HA -0.147 4.323 4.470 0.001 0.000 0.229 211 S C 1.928 176.540 174.600 0.020 0.000 1.021 211 S CA 1.186 59.324 58.200 -0.102 0.000 0.974 211 S CB -0.585 62.499 63.200 -0.194 0.000 0.800 211 S HN 0.404 nan 8.310 nan 0.000 0.484 212 F N 2.702 122.619 119.950 -0.056 0.000 2.146 212 F HA 0.251 4.779 4.527 0.001 0.000 0.298 212 F C 2.934 178.655 175.800 -0.132 0.000 1.096 212 F CA -0.239 57.596 58.000 -0.274 0.000 1.275 212 F CB -1.512 37.413 39.000 -0.124 0.000 1.008 212 F HN 0.330 nan 8.300 nan 0.000 0.480 213 A N -0.554 122.441 122.820 0.293 0.000 1.883 213 A HA -0.234 4.087 4.320 0.001 0.000 0.217 213 A C 2.472 180.246 177.584 0.316 0.000 1.186 213 A CA 1.999 54.172 52.037 0.226 0.000 0.624 213 A CB -1.494 17.506 19.000 0.000 0.000 0.822 213 A HN 0.452 nan 8.150 nan 0.000 0.444 214 C N -0.577 118.900 119.300 0.295 0.000 2.436 214 C HA -0.084 4.377 4.460 0.001 0.000 0.277 214 C C 3.317 178.531 174.990 0.372 0.000 1.241 214 C CA 1.437 60.679 59.018 0.374 0.000 1.721 214 C CB -1.283 26.699 27.740 0.403 0.000 2.043 214 C HN 0.663 nan 8.230 nan 0.000 0.472 215 S N 0.914 116.715 115.700 0.167 0.000 2.368 215 S HA -0.119 4.352 4.470 0.001 0.000 0.225 215 S C 1.404 176.064 174.600 0.100 0.000 1.030 215 S CA 1.453 59.715 58.200 0.105 0.000 0.999 215 S CB -0.511 62.538 63.200 -0.252 0.000 0.844 215 S HN 0.514 nan 8.310 nan 0.000 0.459 216 F N 2.061 122.039 119.950 0.046 0.000 2.451 216 F HA 0.181 4.708 4.527 0.001 0.000 0.299 216 F C 2.441 178.156 175.800 -0.141 0.000 1.101 216 F CA -0.304 57.530 58.000 -0.278 0.000 1.436 216 F CB -1.201 37.618 39.000 -0.302 0.000 1.074 216 F HN 0.177 nan 8.300 nan 0.000 0.553 217 A N -0.059 122.914 122.820 0.256 0.000 1.877 217 A HA -0.176 4.145 4.320 0.001 0.000 0.216 217 A C 2.073 179.564 177.584 -0.154 0.000 1.186 217 A CA 1.471 53.494 52.037 -0.023 0.000 0.620 217 A CB -1.292 17.749 19.000 0.068 0.000 0.822 217 A HN 0.286 nan 8.150 nan 0.000 0.443 218 F N 0.196 120.158 119.950 0.020 0.000 2.134 218 F HA -0.089 4.439 4.527 0.001 0.000 0.299 218 F C 2.789 178.546 175.800 -0.071 0.000 1.097 218 F CA 1.096 59.093 58.000 -0.004 0.000 1.264 218 F CB -0.449 38.593 39.000 0.068 0.000 1.001 218 F HN 0.253 nan 8.300 nan 0.000 0.479 219 A N -0.405 122.426 122.820 0.020 0.000 1.969 219 A HA -0.150 4.171 4.320 0.001 0.000 0.218 219 A C 2.178 179.760 177.584 -0.002 0.000 1.169 219 A CA 1.349 53.323 52.037 -0.106 0.000 0.635 219 A CB -0.489 18.161 19.000 -0.583 0.000 0.810 219 A HN 0.224 nan 8.150 nan 0.000 0.445 220 E N 0.313 120.464 120.200 -0.081 0.000 2.118 220 E HA -0.155 4.196 4.350 0.001 0.000 0.195 220 E C 1.740 178.314 176.600 -0.044 0.000 0.992 220 E CA 0.919 57.298 56.400 -0.035 0.000 0.804 220 E CB -0.257 29.204 29.700 -0.397 0.000 0.741 220 E HN 0.619 nan 8.360 nan 0.000 0.458 221 R N 0.914 121.368 120.500 -0.076 0.000 2.325 221 R HA 0.003 4.344 4.340 0.001 0.000 0.214 221 R C 0.597 176.901 176.300 0.008 0.000 0.961 221 R CA 0.222 56.292 56.100 -0.050 0.000 1.086 221 R CB -0.002 30.251 30.300 -0.079 0.000 1.037 221 R HN 0.111 nan 8.270 nan 0.000 0.493 222 E N 0.658 120.887 120.200 0.047 0.000 2.868 222 E HA -0.222 4.129 4.350 0.001 0.000 0.278 222 E C -1.274 175.360 176.600 0.057 0.000 1.009 222 E CA 0.647 57.086 56.400 0.065 0.000 0.856 222 E CB -1.219 28.508 29.700 0.046 0.000 1.428 222 E HN 0.367 nan 8.360 nan 0.000 0.423 223 L N 0.604 121.870 121.223 0.072 0.000 2.333 223 L HA 0.435 4.776 4.340 0.001 0.000 0.269 223 L C 1.008 177.912 176.870 0.057 0.000 1.010 223 L CA -1.033 53.847 54.840 0.066 0.000 0.818 223 L CB 1.302 43.434 42.059 0.122 0.000 1.306 223 L HN 0.045 nan 8.230 nan 0.000 0.430 224 M N 0.746 120.327 119.600 -0.030 0.000 2.212 224 M HA -0.206 4.275 4.480 0.001 0.000 0.193 224 M C 0.818 177.136 176.300 0.030 0.000 0.493 224 M CA 0.703 55.959 55.300 -0.073 0.000 0.427 224 M CB -1.945 30.535 32.600 -0.199 0.000 1.120 224 M HN 0.728 nan 8.290 nan 0.000 0.929 225 E N -0.394 119.832 120.200 0.045 0.000 2.208 225 E HA -0.003 4.348 4.350 0.001 0.000 0.193 225 E C 2.015 178.669 176.600 0.091 0.000 0.988 225 E CA 1.034 57.486 56.400 0.087 0.000 0.828 225 E CB 0.136 29.894 29.700 0.097 0.000 0.763 225 E HN 0.818 nan 8.360 nan 0.000 0.478 226 G N 2.211 111.047 108.800 0.060 0.000 2.414 226 G HA2 -0.313 3.647 3.960 0.001 0.000 0.215 226 G HA3 -0.313 3.647 3.960 0.001 0.000 0.215 226 G C 1.447 176.397 174.900 0.083 0.000 1.188 226 G CA 0.712 45.851 45.100 0.064 0.000 0.783 226 G HN 0.217 nan 8.290 nan 0.000 0.537 227 N N 1.662 120.416 118.700 0.089 0.000 2.137 227 N HA -0.151 4.590 4.740 0.001 0.000 0.190 227 N C 2.405 177.975 175.510 0.100 0.000 1.017 227 N CA 1.640 54.767 53.050 0.128 0.000 0.859 227 N CB -0.272 38.359 38.487 0.239 0.000 1.002 227 N HN 0.244 nan 8.380 nan 0.000 0.428 228 A N 1.209 124.094 122.820 0.108 0.000 1.898 228 A HA -0.103 4.218 4.320 0.001 0.000 0.216 228 A C 2.250 179.965 177.584 0.218 0.000 1.181 228 A CA 1.226 53.350 52.037 0.146 0.000 0.620 228 A CB -0.373 18.674 19.000 0.079 0.000 0.819 228 A HN 0.374 nan 8.150 nan 0.000 0.442 229 K N -0.519 119.975 120.400 0.155 0.000 2.057 229 K HA -0.071 4.250 4.320 0.001 0.000 0.207 229 K C 1.798 178.360 176.600 -0.065 0.000 1.049 229 K CA 1.503 57.840 56.287 0.083 0.000 0.931 229 K CB -0.369 32.162 32.500 0.051 0.000 0.714 229 K HN 0.516 nan 8.250 nan 0.000 0.440 230 I N 1.218 121.759 120.570 -0.049 0.000 2.179 230 I HA -0.277 3.894 4.170 0.001 0.000 0.242 230 I C 2.087 178.070 176.117 -0.224 0.000 1.088 230 I CA 0.926 62.131 61.300 -0.159 0.000 1.357 230 I CB -0.192 37.844 38.000 0.060 0.000 1.051 230 I HN 0.109 nan 8.210 nan 0.000 0.409 231 I N 0.477 120.994 120.570 -0.087 0.000 2.361 231 I HA -0.275 3.896 4.170 0.001 0.000 0.251 231 I C 2.579 178.587 176.117 -0.181 0.000 1.133 231 I CA 1.431 62.624 61.300 -0.179 0.000 1.413 231 I CB -1.386 36.421 38.000 -0.322 0.000 1.073 231 I HN 0.337 nan 8.210 nan 0.000 0.424 232 R N 1.235 121.773 120.500 0.062 0.000 2.092 232 R HA -0.120 4.220 4.340 0.001 0.000 0.231 232 R C 2.382 178.498 176.300 -0.306 0.000 1.119 232 R CA 1.084 57.206 56.100 0.037 0.000 0.970 232 R CB -0.088 30.258 30.300 0.077 0.000 0.864 232 R HN 0.292 nan 8.270 nan 0.000 0.440 233 L N 0.363 121.266 121.223 -0.533 0.000 2.093 233 L HA -0.154 4.187 4.340 0.001 0.000 0.208 233 L C 2.391 178.878 176.870 -0.637 0.000 1.085 233 L CA 1.083 55.398 54.840 -0.874 0.000 0.755 233 L CB -0.295 40.647 42.059 -1.862 0.000 0.904 233 L HN 0.246 nan 8.230 nan 0.000 0.435 234 I N -0.044 120.200 120.570 -0.544 0.000 2.179 234 I HA -0.291 3.880 4.170 0.001 0.000 0.242 234 I C 2.802 178.665 176.117 -0.422 0.000 1.088 234 I CA 1.210 62.215 61.300 -0.492 0.000 1.357 234 I CB -0.469 37.230 38.000 -0.502 0.000 1.051 234 I HN 0.202 nan 8.210 nan 0.000 0.409 235 A N 0.639 123.102 122.820 -0.595 0.000 1.933 235 A HA -0.251 4.069 4.320 0.001 0.000 0.218 235 A C 2.435 179.877 177.584 -0.237 0.000 1.175 235 A CA 1.711 53.351 52.037 -0.661 0.000 0.628 235 A CB -0.665 17.768 19.000 -0.945 0.000 0.814 235 A HN 0.366 nan 8.150 nan 0.000 0.444 236 R N -0.463 119.893 120.500 -0.240 0.000 2.096 236 R HA -0.153 4.188 4.340 0.001 0.000 0.235 236 R C 1.240 177.537 176.300 -0.006 0.000 1.127 236 R CA 1.736 57.731 56.100 -0.176 0.000 0.968 236 R CB -0.253 29.803 30.300 -0.407 0.000 0.861 236 R HN 0.453 nan 8.270 nan 0.000 0.440 237 D N 0.459 120.880 120.400 0.034 0.000 2.123 237 D HA -0.133 4.507 4.640 0.001 0.000 0.200 237 D C 1.805 177.871 176.300 -0.389 0.000 0.976 237 D CA 0.958 55.012 54.000 0.090 0.000 0.831 237 D CB -0.148 40.879 40.800 0.377 0.000 0.974 237 D HN 0.234 nan 8.370 nan 0.000 0.469 238 E N 1.122 121.165 120.200 -0.262 0.000 2.118 238 E HA -0.157 4.194 4.350 0.001 0.000 0.195 238 E C 2.080 178.708 176.600 0.047 0.000 0.992 238 E CA 0.852 57.145 56.400 -0.179 0.000 0.804 238 E CB -0.387 29.308 29.700 -0.008 0.000 0.741 238 E HN 0.239 nan 8.360 nan 0.000 0.458 239 A N 1.406 124.307 122.820 0.136 0.000 1.902 239 A HA -0.140 4.181 4.320 0.001 0.000 0.217 239 A C 2.410 180.081 177.584 0.144 0.000 1.181 239 A CA 1.145 53.307 52.037 0.208 0.000 0.623 239 A CB -0.684 18.436 19.000 0.200 0.000 0.818 239 A HN 0.185 nan 8.150 nan 0.000 0.443 240 L N -1.463 119.837 121.223 0.128 0.000 2.056 240 L HA -0.198 4.142 4.340 0.001 0.000 0.207 240 L C 2.542 179.556 176.870 0.241 0.000 1.078 240 L CA 1.660 56.599 54.840 0.164 0.000 0.749 240 L CB -0.939 41.292 42.059 0.286 0.000 0.901 240 L HN 0.574 nan 8.230 nan 0.000 0.433 241 H N -0.502 118.668 119.070 0.167 0.000 2.352 241 H HA -0.212 4.345 4.556 0.001 0.000 0.299 241 H C 2.341 177.605 175.328 -0.108 0.000 1.097 241 H CA 1.008 56.991 56.048 -0.108 0.000 1.311 241 H CB 0.114 29.756 29.762 -0.201 0.000 1.377 241 H HN 0.243 nan 8.280 nan 0.000 0.504 242 L N 0.862 122.185 121.223 0.167 0.000 2.093 242 L HA -0.152 4.189 4.340 0.001 0.000 0.208 242 L C 1.788 178.719 176.870 0.102 0.000 1.085 242 L CA 1.507 56.429 54.840 0.138 0.000 0.755 242 L CB -0.479 41.688 42.059 0.179 0.000 0.904 242 L HN 0.299 nan 8.230 nan 0.000 0.435 243 T N -0.202 114.410 114.554 0.097 0.000 2.788 243 T HA -0.115 4.236 4.350 0.001 0.000 0.268 243 T C 1.684 176.463 174.700 0.131 0.000 1.044 243 T CA 1.206 63.371 62.100 0.108 0.000 1.139 243 T CB -0.553 68.333 68.868 0.030 0.000 0.867 243 T HN 0.612 nan 8.240 nan 0.000 0.454 244 G N 1.773 110.598 108.800 0.041 0.000 2.433 244 G HA2 -0.248 3.712 3.960 0.001 0.000 0.216 244 G HA3 -0.248 3.712 3.960 0.001 0.000 0.216 244 G C 1.874 176.893 174.900 0.198 0.000 1.186 244 G CA 1.705 46.863 45.100 0.097 0.000 0.779 244 G HN 0.602 nan 8.290 nan 0.000 0.543 245 T N -1.113 113.495 114.554 0.091 0.000 2.833 245 T HA -0.103 4.248 4.350 0.001 0.000 0.269 245 T C 2.239 177.007 174.700 0.114 0.000 1.054 245 T CA 1.635 63.803 62.100 0.113 0.000 1.135 245 T CB -0.323 68.589 68.868 0.073 0.000 0.869 245 T HN 0.408 nan 8.240 nan 0.000 0.466 246 Q N 0.076 119.937 119.800 0.101 0.000 2.050 246 Q HA -0.124 4.217 4.340 0.001 0.000 0.202 246 Q C 2.491 178.502 176.000 0.020 0.000 0.980 246 Q CA 1.582 57.412 55.803 0.044 0.000 0.840 246 Q CB -0.278 28.462 28.738 0.002 0.000 0.898 246 Q HN 0.723 nan 8.270 nan 0.000 0.424 247 H N -0.142 118.924 119.070 -0.006 0.000 2.387 247 H HA -0.080 4.476 4.556 0.001 0.000 0.299 247 H C 2.133 177.487 175.328 0.042 0.000 1.090 247 H CA 1.317 57.334 56.048 -0.051 0.000 1.332 247 H CB 0.020 29.660 29.762 -0.202 0.000 1.386 247 H HN 0.302 nan 8.280 nan 0.000 0.516 248 M N 0.196 119.971 119.600 0.292 0.000 2.086 248 M HA -0.156 4.325 4.480 0.001 0.000 0.261 248 M C 2.492 178.908 176.300 0.194 0.000 1.067 248 M CA 1.378 56.864 55.300 0.310 0.000 1.116 248 M CB -0.238 32.581 32.600 0.365 0.000 1.348 248 M HN 0.125 nan 8.290 nan 0.000 0.407 249 L N 0.047 121.332 121.223 0.103 0.000 2.083 249 L HA -0.222 4.119 4.340 0.001 0.000 0.209 249 L C 2.186 179.145 176.870 0.148 0.000 1.083 249 L CA 0.865 55.738 54.840 0.055 0.000 0.752 249 L CB -0.789 41.232 42.059 -0.063 0.000 0.899 249 L HN 0.351 nan 8.230 nan 0.000 0.433 250 N N 0.021 118.763 118.700 0.070 0.000 2.188 250 N HA -0.114 4.627 4.740 0.001 0.000 0.184 250 N C 1.957 177.495 175.510 0.046 0.000 1.018 250 N CA 1.155 54.226 53.050 0.035 0.000 0.858 250 N CB -0.243 38.206 38.487 -0.062 0.000 0.989 250 N HN 0.289 nan 8.380 nan 0.000 0.426 251 L N 0.596 121.840 121.223 0.034 0.000 2.093 251 L HA -0.079 4.262 4.340 0.001 0.000 0.208 251 L C 2.197 179.134 176.870 0.112 0.000 1.085 251 L CA 0.723 55.571 54.840 0.013 0.000 0.755 251 L CB -0.324 41.659 42.059 -0.127 0.000 0.904 251 L HN 0.104 nan 8.230 nan 0.000 0.435 252 L N -0.314 121.026 121.223 0.194 0.000 2.005 252 L HA -0.181 4.159 4.340 0.001 0.000 0.207 252 L C 2.866 179.853 176.870 0.196 0.000 1.072 252 L CA 1.416 56.413 54.840 0.261 0.000 0.744 252 L CB -0.582 41.722 42.059 0.408 0.000 0.895 252 L HN 0.335 nan 8.230 nan 0.000 0.433 253 R N 0.165 120.791 120.500 0.210 0.000 2.148 253 R HA -0.089 4.252 4.340 0.001 0.000 0.223 253 R C 2.277 178.609 176.300 0.053 0.000 1.088 253 R CA 1.362 57.512 56.100 0.084 0.000 0.985 253 R CB -0.834 29.531 30.300 0.109 0.000 0.880 253 R HN 0.368 nan 8.270 nan 0.000 0.451 254 S N -0.034 115.707 115.700 0.069 0.000 2.442 254 S HA 0.015 4.485 4.470 0.001 0.000 0.236 254 S C 1.729 176.359 174.600 0.050 0.000 1.007 254 S CA 0.913 59.143 58.200 0.049 0.000 0.965 254 S CB -0.295 62.933 63.200 0.046 0.000 0.773 254 S HN 0.726 nan 8.310 nan 0.000 0.504 255 G N 0.575 109.414 108.800 0.065 0.000 2.217 255 G HA2 -0.246 3.714 3.960 0.001 0.000 0.246 255 G HA3 -0.246 3.714 3.960 0.001 0.000 0.246 255 G C 1.105 176.056 174.900 0.084 0.000 0.990 255 G CA 0.448 45.586 45.100 0.063 0.000 0.627 255 G HN 1.311 nan 8.290 nan 0.000 0.522 256 A N 0.146 123.024 122.820 0.098 0.000 1.933 256 A HA 0.158 4.479 4.320 0.001 0.000 0.218 256 A C 1.867 179.552 177.584 0.168 0.000 1.175 256 A CA 2.598 54.710 52.037 0.124 0.000 0.628 256 A CB -0.337 18.748 19.000 0.141 0.000 0.814 256 A HN 0.594 nan 8.150 nan 0.000 0.444 257 D N -1.776 118.740 120.400 0.193 0.000 2.323 257 D HA 0.045 4.686 4.640 0.001 0.000 0.218 257 D C -0.386 176.033 176.300 0.199 0.000 0.973 257 D CA 0.833 54.979 54.000 0.243 0.000 0.890 257 D CB 0.308 41.283 40.800 0.292 0.000 1.011 257 D HN 0.277 nan 8.370 nan 0.000 0.499 258 D N -1.406 119.097 120.400 0.171 0.000 2.318 258 D HA 0.191 4.831 4.640 0.001 0.000 0.233 258 D C -2.233 174.128 176.300 0.100 0.000 1.348 258 D CA -1.580 52.509 54.000 0.148 0.000 0.983 258 D CB 1.603 42.521 40.800 0.197 0.000 1.416 258 D HN -0.181 nan 8.370 nan 0.000 0.558 259 P HA -0.172 nan 4.420 nan 0.000 0.216 259 P C 1.101 178.413 177.300 0.021 0.000 1.153 259 P CA 1.017 64.144 63.100 0.045 0.000 0.858 259 P CB 0.353 32.077 31.700 0.041 0.000 0.789 260 E N -1.327 118.884 120.200 0.019 0.000 2.150 260 E HA -0.198 4.153 4.350 0.001 0.000 0.193 260 E C 1.883 178.466 176.600 -0.029 0.000 0.985 260 E CA 0.904 57.297 56.400 -0.012 0.000 0.814 260 E CB -0.346 29.340 29.700 -0.023 0.000 0.752 260 E HN -0.006 nan 8.360 nan 0.000 0.466 261 M N 0.824 120.426 119.600 0.004 0.000 2.132 261 M HA -0.050 4.430 4.480 0.001 0.000 0.263 261 M C 2.033 178.292 176.300 -0.069 0.000 1.065 261 M CA 1.781 57.078 55.300 -0.005 0.000 1.122 261 M CB -0.495 32.166 32.600 0.103 0.000 1.365 261 M HN 0.163 nan 8.290 nan 0.000 0.411 262 A N -0.374 122.429 122.820 -0.027 0.000 1.908 262 A HA -0.226 4.094 4.320 0.001 0.000 0.218 262 A C 2.100 179.631 177.584 -0.089 0.000 1.181 262 A CA 2.122 54.128 52.037 -0.052 0.000 0.627 262 A CB -0.935 18.062 19.000 -0.006 0.000 0.818 262 A HN 0.667 nan 8.150 nan 0.000 0.445 263 E N -0.581 119.579 120.200 -0.067 0.000 2.077 263 E HA -0.167 4.183 4.350 0.001 0.000 0.193 263 E C 1.922 178.461 176.600 -0.102 0.000 0.989 263 E CA 1.321 57.680 56.400 -0.069 0.000 0.800 263 E CB -0.290 29.380 29.700 -0.051 0.000 0.746 263 E HN 0.733 nan 8.360 nan 0.000 0.452 264 I N 1.098 121.593 120.570 -0.125 0.000 2.226 264 I HA -0.258 3.912 4.170 0.001 0.000 0.245 264 I C 2.570 178.549 176.117 -0.230 0.000 1.100 264 I CA 1.029 62.240 61.300 -0.149 0.000 1.374 264 I CB -0.319 37.598 38.000 -0.139 0.000 1.057 264 I HN 0.050 nan 8.210 nan 0.000 0.413 265 A N 0.512 123.101 122.820 -0.385 0.000 1.883 265 A HA -0.287 4.033 4.320 0.001 0.000 0.217 265 A C 2.247 179.673 177.584 -0.264 0.000 1.186 265 A CA 2.188 53.876 52.037 -0.582 0.000 0.624 265 A CB -0.651 17.785 19.000 -0.940 0.000 0.822 265 A HN 0.436 nan 8.150 nan 0.000 0.444 266 E N 0.368 120.465 120.200 -0.172 0.000 2.085 266 E HA -0.242 4.108 4.350 0.001 0.000 0.194 266 E C 1.982 178.538 176.600 -0.073 0.000 0.994 266 E CA 1.824 58.169 56.400 -0.093 0.000 0.801 266 E CB -0.314 29.344 29.700 -0.069 0.000 0.743 266 E HN 0.741 nan 8.360 nan 0.000 0.453 267 E N -0.333 119.818 120.200 -0.081 0.000 2.274 267 E HA -0.136 4.215 4.350 0.001 0.000 0.194 267 E C 1.068 177.642 176.600 -0.044 0.000 0.996 267 E CA 1.291 57.657 56.400 -0.057 0.000 0.840 267 E CB -0.141 29.526 29.700 -0.056 0.000 0.772 267 E HN 0.511 nan 8.360 nan 0.000 0.491 268 C N -0.167 119.101 119.300 -0.055 0.000 2.668 268 C HA 0.442 4.903 4.460 0.001 0.000 0.301 268 C C 1.827 176.834 174.990 0.029 0.000 1.351 268 C CA -1.034 57.979 59.018 -0.008 0.000 1.757 268 C CB -0.392 27.352 27.740 0.007 0.000 2.179 268 C HN 0.138 nan 8.230 nan 0.000 0.586 269 K N 1.208 121.615 120.400 0.011 0.000 2.034 269 K HA -0.278 4.042 4.320 0.001 0.000 0.214 269 K C 2.242 178.896 176.600 0.090 0.000 1.051 269 K CA 2.425 58.742 56.287 0.049 0.000 0.931 269 K CB -0.187 32.320 32.500 0.013 0.000 0.715 269 K HN 0.603 nan 8.250 nan 0.000 0.446 270 Q N 1.086 120.915 119.800 0.049 0.000 2.135 270 Q HA -0.199 4.142 4.340 0.001 0.000 0.204 270 Q C 1.782 177.860 176.000 0.131 0.000 0.981 270 Q CA 1.943 57.780 55.803 0.057 0.000 0.856 270 Q CB -0.041 28.700 28.738 0.005 0.000 0.902 270 Q HN 0.325 nan 8.270 nan 0.000 0.425 271 E N -1.306 118.957 120.200 0.105 0.000 2.072 271 E HA -0.177 4.174 4.350 0.001 0.000 0.191 271 E C 1.829 178.513 176.600 0.139 0.000 0.985 271 E CA 1.280 57.749 56.400 0.115 0.000 0.801 271 E CB -0.186 29.570 29.700 0.094 0.000 0.750 271 E HN 0.488 nan 8.360 nan 0.000 0.452 272 C N 0.105 119.497 119.300 0.153 0.000 2.429 272 C HA -0.131 4.330 4.460 0.001 0.000 0.277 272 C C 2.449 177.561 174.990 0.204 0.000 1.262 272 C CA 0.878 59.996 59.018 0.167 0.000 1.733 272 C CB -1.088 26.786 27.740 0.224 0.000 2.010 272 C HN 0.600 nan 8.230 nan 0.000 0.483 273 Y N 2.245 122.599 120.300 0.091 0.000 2.097 273 Y HA -0.203 4.348 4.550 0.001 0.000 0.282 273 Y C 2.144 178.089 175.900 0.075 0.000 1.152 273 Y CA 2.201 60.340 58.100 0.065 0.000 1.136 273 Y CB -0.552 37.910 38.460 0.003 0.000 0.975 273 Y HN 0.335 nan 8.280 nan 0.000 0.498 274 D N 0.266 120.826 120.400 0.266 0.000 2.149 274 D HA -0.169 4.472 4.640 0.001 0.000 0.198 274 D C 2.136 178.486 176.300 0.082 0.000 0.990 274 D CA 1.854 55.953 54.000 0.166 0.000 0.839 274 D CB -0.574 40.326 40.800 0.166 0.000 0.948 274 D HN 0.546 nan 8.370 nan 0.000 0.460 275 L N -1.774 119.499 121.223 0.083 0.000 2.156 275 L HA 0.058 4.398 4.340 0.001 0.000 0.208 275 L C 2.073 178.942 176.870 -0.003 0.000 1.095 275 L CA 1.284 56.149 54.840 0.041 0.000 0.770 275 L CB -0.996 41.065 42.059 0.004 0.000 0.914 275 L HN -0.206 nan 8.230 nan 0.000 0.439 276 F N 0.416 120.294 119.950 -0.120 0.000 2.146 276 F HA -0.083 4.445 4.527 0.001 0.000 0.298 276 F C 2.331 178.032 175.800 -0.165 0.000 1.096 276 F CA 1.486 59.393 58.000 -0.155 0.000 1.275 276 F CB -0.386 38.488 39.000 -0.211 0.000 1.008 276 F HN -0.068 nan 8.300 nan 0.000 0.480 277 V N -0.394 119.523 119.914 0.005 0.000 2.343 277 V HA -0.292 3.828 4.120 0.001 0.000 0.247 277 V C 2.345 178.468 176.094 0.050 0.000 1.051 277 V CA 1.908 64.160 62.300 -0.079 0.000 1.036 277 V CB -0.654 31.014 31.823 -0.258 0.000 0.654 277 V HN 0.251 nan 8.190 nan 0.000 0.451 278 Q N 0.369 120.200 119.800 0.052 0.000 2.170 278 Q HA -0.114 4.227 4.340 0.001 0.000 0.203 278 Q C 2.167 178.209 176.000 0.070 0.000 0.976 278 Q CA 2.015 57.858 55.803 0.067 0.000 0.858 278 Q CB -0.668 28.110 28.738 0.068 0.000 0.907 278 Q HN 0.620 nan 8.270 nan 0.000 0.433 279 A N 0.011 122.864 122.820 0.054 0.000 1.898 279 A HA -0.026 4.295 4.320 0.001 0.000 0.216 279 A C 2.261 179.902 177.584 0.095 0.000 1.181 279 A CA 1.834 53.897 52.037 0.043 0.000 0.620 279 A CB -1.043 17.930 19.000 -0.044 0.000 0.819 279 A HN 0.446 nan 8.150 nan 0.000 0.442 280 A N -0.925 121.986 122.820 0.152 0.000 1.883 280 A HA -0.234 4.087 4.320 0.001 0.000 0.217 280 A C 2.155 179.838 177.584 0.165 0.000 1.186 280 A CA 2.243 54.396 52.037 0.193 0.000 0.624 280 A CB -0.629 18.562 19.000 0.318 0.000 0.822 280 A HN 0.508 nan 8.150 nan 0.000 0.444 281 Q N -0.148 119.750 119.800 0.163 0.000 2.077 281 Q HA -0.254 4.086 4.340 0.001 0.000 0.206 281 Q C 2.137 178.202 176.000 0.108 0.000 0.989 281 Q CA 2.517 58.401 55.803 0.136 0.000 0.853 281 Q CB -0.523 28.288 28.738 0.121 0.000 0.907 281 Q HN 0.770 nan 8.270 nan 0.000 0.418 282 Q N -0.629 119.226 119.800 0.092 0.000 2.135 282 Q HA -0.168 4.172 4.340 0.001 0.000 0.204 282 Q C 1.903 177.962 176.000 0.098 0.000 0.981 282 Q CA 1.369 57.218 55.803 0.077 0.000 0.856 282 Q CB -0.004 28.764 28.738 0.050 0.000 0.902 282 Q HN 0.411 nan 8.270 nan 0.000 0.425 283 E N 0.785 121.045 120.200 0.101 0.000 2.106 283 E HA -0.134 4.217 4.350 0.001 0.000 0.192 283 E C 1.709 178.436 176.600 0.212 0.000 0.984 283 E CA 0.958 57.436 56.400 0.130 0.000 0.806 283 E CB 0.019 29.784 29.700 0.108 0.000 0.750 283 E HN 0.346 nan 8.360 nan 0.000 0.458 284 K N 0.788 121.280 120.400 0.152 0.000 1.984 284 K HA -0.111 4.210 4.320 0.001 0.000 0.209 284 K C 1.786 178.471 176.600 0.142 0.000 1.046 284 K CA 1.310 57.674 56.287 0.129 0.000 0.934 284 K CB -0.070 32.478 32.500 0.080 0.000 0.717 284 K HN -0.028 nan 8.250 nan 0.000 0.438 285 D N 0.047 120.524 120.400 0.128 0.000 2.228 285 D HA -0.206 4.434 4.640 0.001 0.000 0.203 285 D C 1.439 177.825 176.300 0.143 0.000 0.988 285 D CA 0.839 54.907 54.000 0.113 0.000 0.864 285 D CB -0.207 40.645 40.800 0.087 0.000 0.928 285 D HN 0.338 nan 8.370 nan 0.000 0.469 286 W N 1.867 123.177 121.300 0.015 0.000 2.380 286 W HA -0.059 4.602 4.660 0.001 0.000 0.317 286 W C 2.480 179.085 176.519 0.143 0.000 1.196 286 W CA 2.145 59.498 57.345 0.013 0.000 1.307 286 W CB -0.613 28.783 29.460 -0.107 0.000 1.157 286 W HN -0.055 nan 8.180 nan 0.000 0.483 287 A N 0.520 123.452 122.820 0.186 0.000 1.986 287 A HA -0.280 4.040 4.320 0.001 0.000 0.220 287 A C 1.753 179.355 177.584 0.032 0.000 1.171 287 A CA 2.322 54.398 52.037 0.066 0.000 0.640 287 A CB -1.085 18.029 19.000 0.191 0.000 0.811 287 A HN 0.428 nan 8.150 nan 0.000 0.451 288 D N -1.706 118.719 120.400 0.041 0.000 2.084 288 D HA -0.162 4.479 4.640 0.001 0.000 0.194 288 D C 1.725 178.062 176.300 0.062 0.000 0.990 288 D CA 1.572 55.603 54.000 0.053 0.000 0.826 288 D CB -0.400 40.440 40.800 0.068 0.000 0.971 288 D HN 0.557 nan 8.370 nan 0.000 0.453 289 Y N 1.673 121.899 120.300 -0.124 0.000 2.070 289 Y HA -0.182 4.368 4.550 0.001 0.000 0.279 289 Y C 2.486 178.277 175.900 -0.183 0.000 1.134 289 Y CA 1.000 59.018 58.100 -0.138 0.000 1.113 289 Y CB -0.705 37.660 38.460 -0.157 0.000 0.981 289 Y HN -0.090 nan 8.280 nan 0.000 0.487 290 L N -0.887 120.181 121.223 -0.257 0.000 2.095 290 L HA -0.355 3.986 4.340 0.001 0.000 0.229 290 L C 1.920 178.550 176.870 -0.400 0.000 1.097 290 L CA 2.298 56.839 54.840 -0.497 0.000 0.813 290 L CB -0.859 40.607 42.059 -0.988 0.000 0.907 290 L HN 0.297 nan 8.230 nan 0.000 0.445 291 F N -0.854 118.969 119.950 -0.212 0.000 2.765 291 F HA 0.068 4.595 4.527 0.001 0.000 0.302 291 F C 2.278 177.986 175.800 -0.153 0.000 1.111 291 F CA 0.024 57.942 58.000 -0.136 0.000 1.359 291 F CB -0.478 38.459 39.000 -0.104 0.000 1.097 291 F HN 0.127 nan 8.300 nan 0.000 0.577 292 R N 1.480 121.937 120.500 -0.073 0.000 2.115 292 R HA -0.132 4.209 4.340 0.001 0.000 0.226 292 R C 0.940 177.138 176.300 -0.170 0.000 1.100 292 R CA 2.055 58.074 56.100 -0.136 0.000 0.980 292 R CB -0.631 29.550 30.300 -0.199 0.000 0.875 292 R HN 0.347 nan 8.270 nan 0.000 0.445 293 D N -0.582 119.698 120.400 -0.201 0.000 2.339 293 D HA 0.154 4.795 4.640 0.001 0.000 0.217 293 D C 0.260 176.455 176.300 -0.175 0.000 1.050 293 D CA 0.595 54.486 54.000 -0.180 0.000 0.856 293 D CB 0.395 41.072 40.800 -0.206 0.000 0.922 293 D HN 0.394 nan 8.370 nan 0.000 0.518 294 G N -0.447 108.210 108.800 -0.238 0.000 2.350 294 G HA2 0.271 4.232 3.960 0.001 0.000 0.274 294 G HA3 0.271 4.232 3.960 0.001 0.000 0.274 294 G C -0.931 173.647 174.900 -0.535 0.000 1.621 294 G CA -0.554 44.251 45.100 -0.492 0.000 0.935 294 G HN 0.229 nan 8.290 nan 0.000 0.694 295 S N 3.301 118.845 115.700 -0.260 0.000 2.489 295 S HA 0.576 5.047 4.470 0.001 0.000 0.277 295 S C 0.940 175.664 174.600 0.207 0.000 1.230 295 S CA -0.524 57.764 58.200 0.146 0.000 1.053 295 S CB 1.557 64.950 63.200 0.322 0.000 0.955 295 S HN 1.044 nan 8.310 nan 0.000 0.488 296 M N 3.451 123.263 119.600 0.352 0.000 2.189 296 M HA 0.018 4.498 4.480 0.001 0.000 0.285 296 M C -0.182 176.182 176.300 0.107 0.000 1.053 296 M CA 0.535 55.970 55.300 0.224 0.000 1.091 296 M CB 0.075 32.677 32.600 0.003 0.000 1.361 296 M HN 0.720 nan 8.290 nan 0.000 0.416 297 I N 1.488 122.040 120.570 -0.029 0.000 2.294 297 I HA 0.403 4.574 4.170 0.001 0.000 0.295 297 I C 0.868 176.923 176.117 -0.103 0.000 1.098 297 I CA 0.183 61.453 61.300 -0.050 0.000 1.277 297 I CB -0.755 37.219 38.000 -0.044 0.000 1.434 297 I HN 1.039 nan 8.210 nan 0.000 0.498 298 G N 4.667 113.432 108.800 -0.058 0.000 2.231 298 G HA2 -0.168 3.792 3.960 0.001 0.000 0.206 298 G HA3 -0.168 3.792 3.960 0.001 0.000 0.206 298 G C -0.632 174.270 174.900 0.003 0.000 0.996 298 G CA -0.238 44.809 45.100 -0.088 0.000 0.645 298 G HN 0.550 nan 8.290 nan 0.000 0.498 299 L N 1.287 122.541 121.223 0.053 0.000 2.434 299 L HA 0.827 5.167 4.340 0.001 0.000 0.260 299 L C -0.722 176.166 176.870 0.030 0.000 0.983 299 L CA -0.342 54.555 54.840 0.096 0.000 0.820 299 L CB 2.121 44.298 42.059 0.196 0.000 1.361 299 L HN 0.637 nan 8.230 nan 0.000 0.410 300 N N 0.948 119.509 118.700 -0.233 0.000 2.934 300 N HA 0.428 5.168 4.740 0.001 0.000 0.253 300 N C -0.093 174.972 175.510 -0.741 0.000 1.466 300 N CA -0.693 52.068 53.050 -0.483 0.000 0.858 300 N CB 0.815 39.203 38.487 -0.164 0.000 1.459 300 N HN 0.368 nan 8.380 nan 0.000 0.532 301 K N -0.046 119.907 120.400 -0.745 0.000 2.059 301 K HA -0.213 4.108 4.320 0.001 0.000 0.212 301 K C 0.236 176.692 176.600 -0.241 0.000 1.050 301 K CA 1.851 57.853 56.287 -0.475 0.000 0.927 301 K CB -0.820 31.552 32.500 -0.214 0.000 0.714 301 K HN 0.647 nan 8.250 nan 0.000 0.447 302 D N 1.383 121.680 120.400 -0.172 0.000 2.097 302 D HA -0.076 4.565 4.640 0.001 0.000 0.195 302 D C 2.253 178.515 176.300 -0.064 0.000 0.989 302 D CA 1.135 55.079 54.000 -0.094 0.000 0.827 302 D CB -0.102 40.659 40.800 -0.065 0.000 0.966 302 D HN 0.213 nan 8.370 nan 0.000 0.456 303 I N 0.578 121.111 120.570 -0.062 0.000 2.252 303 I HA -0.205 3.965 4.170 0.001 0.000 0.245 303 I C 2.553 178.691 176.117 0.034 0.000 1.102 303 I CA 0.522 61.821 61.300 -0.002 0.000 1.385 303 I CB -0.400 37.617 38.000 0.029 0.000 1.064 303 I HN -0.008 nan 8.210 nan 0.000 0.414 304 L N 0.978 122.192 121.223 -0.015 0.000 2.012 304 L HA -0.221 4.120 4.340 0.001 0.000 0.210 304 L C 2.750 179.682 176.870 0.104 0.000 1.073 304 L CA 1.935 56.817 54.840 0.071 0.000 0.748 304 L CB -0.603 41.447 42.059 -0.013 0.000 0.891 304 L HN 0.287 nan 8.230 nan 0.000 0.431 305 C N -1.129 118.178 119.300 0.012 0.000 2.413 305 C HA -0.164 4.296 4.460 0.001 0.000 0.277 305 C C 2.745 177.710 174.990 -0.042 0.000 1.265 305 C CA 0.414 59.423 59.018 -0.014 0.000 1.752 305 C CB -0.955 26.756 27.740 -0.048 0.000 1.998 305 C HN 0.570 nan 8.230 nan 0.000 0.489 306 Q N -0.551 119.245 119.800 -0.006 0.000 2.119 306 Q HA -0.162 4.179 4.340 0.001 0.000 0.201 306 Q C 1.965 178.014 176.000 0.081 0.000 0.972 306 Q CA 1.482 57.280 55.803 -0.008 0.000 0.847 306 Q CB -0.635 28.110 28.738 0.011 0.000 0.903 306 Q HN 0.860 nan 8.270 nan 0.000 0.433 307 Y N 1.384 121.702 120.300 0.029 0.000 2.165 307 Y HA -0.225 4.326 4.550 0.001 0.000 0.286 307 Y C 2.223 178.200 175.900 0.129 0.000 1.155 307 Y CA 1.053 59.227 58.100 0.123 0.000 1.164 307 Y CB -0.368 38.154 38.460 0.103 0.000 0.978 307 Y HN -0.164 nan 8.280 nan 0.000 0.513 308 V N 0.745 120.655 119.914 -0.006 0.000 2.287 308 V HA -0.333 3.788 4.120 0.001 0.000 0.248 308 V C 2.218 178.227 176.094 -0.141 0.000 1.053 308 V CA 2.405 64.650 62.300 -0.092 0.000 1.027 308 V CB -0.656 31.161 31.823 -0.009 0.000 0.646 308 V HN 0.443 nan 8.190 nan 0.000 0.447 309 E N -0.940 119.110 120.200 -0.251 0.000 2.077 309 E HA -0.257 4.093 4.350 0.001 0.000 0.193 309 E C 2.140 178.732 176.600 -0.014 0.000 0.989 309 E CA 1.681 57.852 56.400 -0.381 0.000 0.800 309 E CB -0.295 28.956 29.700 -0.749 0.000 0.746 309 E HN 0.752 nan 8.360 nan 0.000 0.452 310 Y N 2.309 122.523 120.300 -0.142 0.000 2.114 310 Y HA -0.207 4.343 4.550 0.001 0.000 0.284 310 Y C 2.102 177.913 175.900 -0.148 0.000 1.143 310 Y CA 1.790 59.828 58.100 -0.102 0.000 1.135 310 Y CB -0.364 38.051 38.460 -0.076 0.000 0.980 310 Y HN 0.038 nan 8.280 nan 0.000 0.499 311 I N -2.833 117.400 120.570 -0.562 0.000 2.353 311 I HA -0.147 4.024 4.170 0.001 0.000 0.248 311 I C 1.999 177.911 176.117 -0.342 0.000 1.119 311 I CA 1.731 62.663 61.300 -0.614 0.000 1.417 311 I CB -1.202 36.455 38.000 -0.572 0.000 1.078 311 I HN 0.074 nan 8.210 nan 0.000 0.421 312 T N 1.734 116.184 114.554 -0.175 0.000 2.720 312 T HA -0.157 4.193 4.350 0.001 0.000 0.268 312 T C 1.781 176.352 174.700 -0.216 0.000 1.037 312 T CA 2.115 64.159 62.100 -0.093 0.000 1.144 312 T CB -0.479 68.475 68.868 0.142 0.000 0.864 312 T HN 0.384 nan 8.240 nan 0.000 0.444 313 N N 0.822 119.454 118.700 -0.114 0.000 2.120 313 N HA 0.050 4.791 4.740 0.001 0.000 0.188 313 N C 1.811 177.191 175.510 -0.216 0.000 1.024 313 N CA 0.870 53.839 53.050 -0.136 0.000 0.852 313 N CB -0.417 38.063 38.487 -0.012 0.000 1.003 313 N HN 0.385 nan 8.380 nan 0.000 0.424 314 I N 0.540 120.947 120.570 -0.272 0.000 2.179 314 I HA -0.231 3.940 4.170 0.001 0.000 0.242 314 I C 2.009 177.987 176.117 -0.232 0.000 1.088 314 I CA 0.874 62.019 61.300 -0.258 0.000 1.357 314 I CB -0.011 37.779 38.000 -0.350 0.000 1.051 314 I HN 0.027 nan 8.210 nan 0.000 0.409 315 R N 0.474 120.820 120.500 -0.257 0.000 2.073 315 R HA -0.082 4.259 4.340 0.001 0.000 0.234 315 R C 2.148 178.262 176.300 -0.311 0.000 1.134 315 R CA 1.501 57.484 56.100 -0.194 0.000 0.952 315 R CB -0.953 29.316 30.300 -0.052 0.000 0.850 315 R HN 0.373 nan 8.270 nan 0.000 0.433 316 M N 0.428 119.669 119.600 -0.598 0.000 2.149 316 M HA -0.187 4.293 4.480 0.001 0.000 0.261 316 M C 2.377 178.503 176.300 -0.290 0.000 1.064 316 M CA 1.634 56.538 55.300 -0.660 0.000 1.102 316 M CB -0.389 31.759 32.600 -0.753 0.000 1.369 316 M HN 0.225 nan 8.290 nan 0.000 0.408 317 Q N 0.456 120.126 119.800 -0.217 0.000 2.084 317 Q HA -0.156 4.185 4.340 0.001 0.000 0.202 317 Q C 2.062 178.006 176.000 -0.094 0.000 0.978 317 Q CA 1.689 57.417 55.803 -0.125 0.000 0.844 317 Q CB -0.085 28.589 28.738 -0.106 0.000 0.898 317 Q HN 0.541 nan 8.270 nan 0.000 0.426 318 A N 0.339 123.097 122.820 -0.103 0.000 2.032 318 A HA -0.135 4.186 4.320 0.001 0.000 0.221 318 A C 1.692 179.245 177.584 -0.051 0.000 1.165 318 A CA 1.633 53.625 52.037 -0.076 0.000 0.645 318 A CB -0.369 18.586 19.000 -0.076 0.000 0.807 318 A HN 0.412 nan 8.150 nan 0.000 0.453 319 V N -4.695 115.202 119.914 -0.029 0.000 3.043 319 V HA 0.618 4.739 4.120 0.001 0.000 0.357 319 V C 0.926 177.041 176.094 0.036 0.000 1.372 319 V CA 0.195 62.506 62.300 0.019 0.000 1.214 319 V CB -0.841 31.025 31.823 0.072 0.000 1.224 319 V HN 1.444 nan 8.190 nan 0.000 0.507 320 G N 0.991 109.792 108.800 0.001 0.000 2.176 320 G HA2 -0.231 3.729 3.960 0.001 0.000 0.252 320 G HA3 -0.231 3.729 3.960 0.001 0.000 0.252 320 G C -0.226 174.687 174.900 0.022 0.000 1.024 320 G CA 0.722 45.829 45.100 0.011 0.000 0.755 320 G HN 0.627 nan 8.290 nan 0.000 0.507 321 L N -0.196 121.028 121.223 0.002 0.000 2.334 321 L HA 0.503 4.843 4.340 0.001 0.000 0.272 321 L C 0.161 177.050 176.870 0.032 0.000 1.020 321 L CA -1.315 53.552 54.840 0.045 0.000 0.812 321 L CB 0.968 43.039 42.059 0.019 0.000 1.264 321 L HN -0.059 nan 8.230 nan 0.000 0.439 322 D N 1.734 122.204 120.400 0.118 0.000 2.399 322 D HA 0.185 4.826 4.640 0.001 0.000 0.241 322 D C -0.081 176.285 176.300 0.111 0.000 1.133 322 D CA -0.016 54.035 54.000 0.086 0.000 0.890 322 D CB 0.905 41.730 40.800 0.041 0.000 1.201 322 D HN 0.173 nan 8.370 nan 0.000 0.432 323 L N 3.966 125.200 121.223 0.019 0.000 2.410 323 L HA 0.119 4.459 4.340 0.001 0.000 0.273 323 L C -1.110 175.741 176.870 -0.031 0.000 1.152 323 L CA -1.002 53.812 54.840 -0.043 0.000 0.855 323 L CB 0.511 42.555 42.059 -0.025 0.000 1.129 323 L HN 0.260 nan 8.230 nan 0.000 0.463 324 P HA 0.088 nan 4.420 nan 0.000 0.245 324 P C -0.057 176.984 177.300 -0.432 0.000 1.199 324 P CA 0.655 63.534 63.100 -0.370 0.000 0.807 324 P CB 0.521 31.657 31.700 -0.940 0.000 1.002 325 F N -0.533 119.423 119.950 0.010 0.000 2.712 325 F HA 0.446 4.974 4.527 0.001 0.000 0.367 325 F C 0.887 176.699 175.800 0.020 0.000 1.132 325 F CA -1.400 56.610 58.000 0.016 0.000 1.066 325 F CB 0.016 39.019 39.000 0.005 0.000 1.416 325 F HN -0.357 nan 8.300 nan 0.000 0.515 326 Q N 0.745 120.709 119.800 0.274 0.000 2.296 326 Q HA 0.169 4.509 4.340 0.001 0.000 0.262 326 Q C -0.695 175.383 176.000 0.131 0.000 0.981 326 Q CA -0.105 55.786 55.803 0.147 0.000 0.905 326 Q CB 0.771 29.571 28.738 0.104 0.000 1.186 326 Q HN 0.664 nan 8.270 nan 0.000 0.399 327 T N 5.487 120.102 114.554 0.101 0.000 2.831 327 T HA 0.136 4.487 4.350 0.001 0.000 0.291 327 T C -0.106 174.644 174.700 0.083 0.000 0.981 327 T CA 0.335 62.491 62.100 0.094 0.000 1.174 327 T CB 0.008 68.916 68.868 0.065 0.000 0.929 327 T HN 0.646 nan 8.240 nan 0.000 0.532 328 R N 1.018 121.581 120.500 0.104 0.000 2.781 328 R HA 0.697 5.038 4.340 0.001 0.000 0.269 328 R C -0.556 175.759 176.300 0.026 0.000 1.025 328 R CA -1.029 55.100 56.100 0.049 0.000 0.914 328 R CB 0.919 31.233 30.300 0.025 0.000 1.236 328 R HN 0.518 nan 8.270 nan 0.000 0.465 329 S N 0.442 116.090 115.700 -0.086 0.000 2.693 329 S HA 0.257 4.728 4.470 0.001 0.000 0.276 329 S C -0.073 174.195 174.600 -0.554 0.000 1.192 329 S CA -0.876 57.211 58.200 -0.188 0.000 0.994 329 S CB 0.799 63.935 63.200 -0.107 0.000 1.012 329 S HN 0.683 nan 8.310 nan 0.000 0.550 330 N N 2.037 120.252 118.700 -0.808 0.000 2.412 330 N HA 0.151 4.892 4.740 0.001 0.000 0.258 330 N C -1.419 173.819 175.510 -0.453 0.000 1.236 330 N CA -1.776 50.612 53.050 -1.103 0.000 0.882 330 N CB 0.623 38.758 38.487 -0.587 0.000 1.066 330 N HN 0.401 nan 8.380 nan 0.000 0.465 331 P HA 0.034 nan 4.420 nan 0.000 0.231 331 P C 0.210 177.448 177.300 -0.103 0.000 1.168 331 P CA 0.958 63.986 63.100 -0.120 0.000 0.779 331 P CB 0.039 31.724 31.700 -0.025 0.000 0.844 332 I N -4.039 116.397 120.570 -0.223 0.000 2.956 332 I HA 0.382 4.553 4.170 0.001 0.000 0.311 332 I C -1.995 173.739 176.117 -0.639 0.000 1.436 332 I CA -2.600 58.401 61.300 -0.498 0.000 0.872 332 I CB 1.362 38.859 38.000 -0.839 0.000 2.099 332 I HN -0.329 nan 8.210 nan 0.000 0.624 333 P HA -0.193 nan 4.420 nan 0.000 0.220 333 P C 1.463 178.710 177.300 -0.088 0.000 1.144 333 P CA 1.622 64.638 63.100 -0.139 0.000 0.800 333 P CB -0.248 31.430 31.700 -0.037 0.000 0.772 334 W N -0.273 121.057 121.300 0.050 0.000 2.525 334 W HA -0.021 4.639 4.660 0.001 0.000 0.259 334 W C 1.731 178.339 176.519 0.150 0.000 1.253 334 W CA -0.166 57.226 57.345 0.078 0.000 1.262 334 W CB -1.726 27.791 29.460 0.096 0.000 1.122 334 W HN -0.079 nan 8.180 nan 0.000 0.607 335 I N 2.643 122.933 120.570 -0.467 0.000 2.264 335 I HA -0.343 3.827 4.170 0.001 0.000 0.248 335 I C 2.025 178.183 176.117 0.069 0.000 1.111 335 I CA 1.623 62.769 61.300 -0.257 0.000 1.382 335 I CB -0.386 37.300 38.000 -0.523 0.000 1.060 335 I HN -0.148 nan 8.210 nan 0.000 0.418 336 N N 0.325 119.030 118.700 0.007 0.000 2.334 336 N HA -0.177 4.563 4.740 0.001 0.000 0.187 336 N C 1.609 177.072 175.510 -0.079 0.000 1.016 336 N CA 1.723 54.778 53.050 0.009 0.000 0.879 336 N CB -0.577 37.918 38.487 0.014 0.000 0.965 336 N HN 0.404 nan 8.380 nan 0.000 0.438 337 T N -0.884 113.585 114.554 -0.142 0.000 2.995 337 T HA -0.060 4.291 4.350 0.001 0.000 0.269 337 T C 1.192 175.460 174.700 -0.720 0.000 1.091 337 T CA 0.732 62.577 62.100 -0.425 0.000 1.128 337 T CB -0.120 68.391 68.868 -0.595 0.000 0.891 337 T HN 0.444 nan 8.240 nan 0.000 0.492 338 W N 0.459 121.556 121.300 -0.338 0.000 2.872 338 W HA 0.410 5.071 4.660 0.001 0.000 0.266 338 W C 0.197 176.390 176.519 -0.544 0.000 1.276 338 W CA -0.441 56.473 57.345 -0.718 0.000 1.471 338 W CB 0.186 28.651 29.460 -1.659 0.000 1.071 338 W HN 0.014 nan 8.180 nan 0.000 0.619 339 L N 2.290 123.455 121.223 -0.096 0.000 2.352 339 L HA 0.126 4.467 4.340 0.001 0.000 0.272 339 L C 1.575 178.425 176.870 -0.034 0.000 1.109 339 L CA -0.477 54.367 54.840 0.006 0.000 0.952 339 L CB 0.385 42.556 42.059 0.187 0.000 1.314 339 L HN -0.112 nan 8.230 nan 0.000 0.427 340 V N -1.207 118.648 119.914 -0.099 0.000 2.982 340 V HA -0.097 4.023 4.120 0.001 0.000 0.265 340 V C 1.203 177.268 176.094 -0.048 0.000 1.122 340 V CA 0.832 63.069 62.300 -0.105 0.000 1.143 340 V CB -0.512 31.217 31.823 -0.157 0.000 0.726 340 V HN 0.614 nan 8.190 nan 0.000 0.507 341 S N 0.000 115.700 115.700 -0.001 0.000 2.498 341 S HA 0.000 4.471 4.470 0.001 0.000 0.327 341 S CA 0.000 58.228 58.200 0.047 0.000 1.107 341 S CB 0.000 63.253 63.200 0.088 0.000 0.593 341 S HN 0.000 nan 8.310 nan 0.000 0.517