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 1mxr_1_A 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 PIPWINTWL 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 0.000 177.438 177.584 -0.243 0.000 1.274 1 A CA 0.000 51.948 52.037 -0.149 0.000 0.836 1 A CB 0.000 18.897 19.000 -0.171 0.000 0.831 2 Y N 1.228 121.234 120.300 -0.489 0.000 2.309 2 Y HA 0.604 5.156 4.550 0.005 0.000 0.327 2 Y C 0.375 176.116 175.900 -0.265 0.000 1.172 2 Y CA 1.112 58.865 58.100 -0.578 0.000 1.280 2 Y CB 0.955 38.933 38.460 -0.803 0.000 1.234 2 Y HN 0.190 nan 8.280 nan 0.000 0.512 3 T N 3.137 117.044 114.554 -1.079 0.000 2.912 3 T HA 0.228 4.581 4.350 0.005 0.000 0.299 3 T C 0.628 174.825 174.700 -0.837 0.000 1.052 3 T CA -0.026 61.667 62.100 -0.680 0.000 0.996 3 T CB 1.012 69.677 68.868 -0.338 0.000 1.070 3 T HN 0.805 nan 8.240 nan 0.000 0.465 4 T N 1.261 115.618 114.554 -0.327 0.000 3.085 4 T HA 0.215 4.568 4.350 0.005 0.000 0.263 4 T C 0.200 174.916 174.700 0.027 0.000 1.127 4 T CA 0.321 62.370 62.100 -0.085 0.000 1.103 4 T CB -0.280 68.636 68.868 0.081 0.000 0.921 4 T HN 0.442 nan 8.240 nan 0.000 0.510 5 F N 2.946 122.797 119.950 -0.166 0.000 3.228 5 F HA 0.386 4.917 4.527 0.006 0.000 0.390 5 F C -0.169 175.557 175.800 -0.124 0.000 1.235 5 F CA -1.363 56.566 58.000 -0.117 0.000 1.236 5 F CB 0.941 39.897 39.000 -0.074 0.000 1.855 5 F HN 0.149 nan 8.300 nan 0.000 0.647 6 S N 3.463 118.896 115.700 -0.444 0.000 2.544 6 S HA 0.050 4.523 4.470 0.005 0.000 0.290 6 S C 0.724 175.148 174.600 -0.293 0.000 1.276 6 S CA -0.479 57.531 58.200 -0.316 0.000 1.075 6 S CB 1.198 64.217 63.200 -0.301 0.000 0.849 6 S HN 0.710 nan 8.310 nan 0.000 0.494 7 Q N 1.691 121.430 119.800 -0.102 0.000 2.403 7 Q HA 0.059 4.402 4.340 0.005 0.000 0.203 7 Q C 0.007 175.988 176.000 -0.031 0.000 0.932 7 Q CA 0.372 56.171 55.803 -0.008 0.000 0.945 7 Q CB 0.020 28.782 28.738 0.040 0.000 1.045 7 Q HN 0.739 nan 8.270 nan 0.000 0.511 8 T N 1.753 116.263 114.554 -0.075 0.000 2.780 8 T HA 0.123 4.476 4.350 0.005 0.000 0.294 8 T C 0.176 174.836 174.700 -0.067 0.000 0.949 8 T CA -0.278 61.788 62.100 -0.056 0.000 1.074 8 T CB 1.154 69.989 68.868 -0.055 0.000 0.910 8 T HN -0.006 nan 8.240 nan 0.000 0.501 9 K N 4.912 125.289 120.400 -0.038 0.000 2.237 9 K HA 0.039 4.362 4.320 0.005 0.000 0.283 9 K C 0.287 176.863 176.600 -0.040 0.000 1.080 9 K CA -0.439 55.827 56.287 -0.036 0.000 0.965 9 K CB -0.097 32.394 32.500 -0.014 0.000 1.098 9 K HN 0.639 nan 8.250 nan 0.000 0.434 10 N N 2.161 120.826 118.700 -0.057 0.000 2.443 10 N HA 0.076 4.818 4.740 0.005 0.000 0.293 10 N C -1.053 174.430 175.510 -0.045 0.000 1.159 10 N CA -0.728 52.294 53.050 -0.047 0.000 0.904 10 N CB 1.510 39.965 38.487 -0.053 0.000 1.214 10 N HN 0.288 nan 8.380 nan 0.000 0.513 11 D N 0.450 120.830 120.400 -0.033 0.000 2.365 11 D HA 0.088 4.731 4.640 0.005 0.000 0.237 11 D C 0.510 176.786 176.300 -0.040 0.000 1.190 11 D CA -0.011 53.969 54.000 -0.034 0.000 0.867 11 D CB 0.652 41.437 40.800 -0.025 0.000 1.050 11 D HN 0.457 nan 8.370 nan 0.000 0.491 12 Q N 2.583 122.352 119.800 -0.052 0.000 2.364 12 Q HA -0.037 4.306 4.340 0.005 0.000 0.207 12 Q C 1.673 177.638 176.000 -0.059 0.000 0.970 12 Q CA 0.688 56.456 55.803 -0.058 0.000 0.888 12 Q CB 0.360 29.053 28.738 -0.075 0.000 0.951 12 Q HN 0.619 nan 8.270 nan 0.000 0.469 13 L N 0.104 121.291 121.223 -0.061 0.000 2.395 13 L HA -0.093 4.250 4.340 0.005 0.000 0.218 13 L C 1.562 178.386 176.870 -0.076 0.000 1.130 13 L CA 0.935 55.726 54.840 -0.081 0.000 0.826 13 L CB -0.027 41.989 42.059 -0.072 0.000 0.941 13 L HN 0.088 nan 8.230 nan 0.000 0.451 14 K N -0.839 119.535 120.400 -0.044 0.000 2.358 14 K HA 0.135 4.457 4.320 0.005 0.000 0.200 14 K C 0.134 176.737 176.600 0.005 0.000 1.030 14 K CA -0.186 56.088 56.287 -0.021 0.000 1.097 14 K CB 0.614 33.108 32.500 -0.010 0.000 0.862 14 K HN 0.121 nan 8.250 nan 0.000 0.534 15 E N 2.274 122.475 120.200 0.002 0.000 2.349 15 E HA 0.151 4.503 4.350 0.005 0.000 0.265 15 E C -2.297 174.342 176.600 0.065 0.000 1.064 15 E CA -2.025 54.395 56.400 0.034 0.000 0.886 15 E CB 0.515 30.226 29.700 0.018 0.000 1.036 15 E HN 0.011 nan 8.360 nan 0.000 0.413 16 P HA 0.101 nan 4.420 nan 0.000 0.274 16 P C 0.647 178.022 177.300 0.125 0.000 1.256 16 P CA -0.139 63.062 63.100 0.168 0.000 0.795 16 P CB 0.777 32.607 31.700 0.217 0.000 1.038 17 M N -0.604 119.080 119.600 0.140 0.000 2.117 17 M HA -0.064 4.419 4.480 0.005 0.000 0.262 17 M C 0.258 176.294 176.300 -0.439 0.000 1.065 17 M CA 2.090 57.301 55.300 -0.147 0.000 1.114 17 M CB -0.300 32.175 32.600 -0.209 0.000 1.361 17 M HN 0.253 nan 8.290 nan 0.000 0.408 18 F N -2.134 117.872 119.950 0.092 0.000 2.577 18 F HA 0.351 4.880 4.527 0.004 0.000 0.318 18 F C -0.001 175.852 175.800 0.088 0.000 1.065 18 F CA -1.021 56.940 58.000 -0.066 0.000 0.929 18 F CB 1.120 39.994 39.000 -0.209 0.000 1.237 18 F HN 0.016 nan 8.300 nan 0.000 0.468 19 F N -0.915 119.242 119.950 0.345 0.000 2.794 19 F HA -0.190 4.339 4.527 0.004 0.000 0.335 19 F C 1.134 177.121 175.800 0.313 0.000 0.653 19 F CA 0.453 58.635 58.000 0.303 0.000 1.266 19 F CB -1.803 37.261 39.000 0.106 0.000 1.666 19 F HN 0.612 nan 8.300 nan 0.000 0.314 20 G N -0.553 108.447 108.800 0.333 0.000 2.582 20 G HA2 0.370 4.333 3.960 0.005 0.000 0.232 20 G HA3 0.370 4.333 3.960 0.005 0.000 0.232 20 G C -0.271 174.748 174.900 0.198 0.000 1.458 20 G CA -0.167 45.077 45.100 0.240 0.000 1.062 20 G HN 0.289 nan 8.290 nan 0.000 0.566 21 Q N 0.438 120.300 119.800 0.102 0.000 2.311 21 Q HA 0.206 4.549 4.340 0.005 0.000 0.272 21 Q C -2.210 173.790 176.000 0.000 0.000 1.012 21 Q CA -1.279 54.545 55.803 0.035 0.000 0.891 21 Q CB 0.714 29.441 28.738 -0.018 0.000 1.201 21 Q HN 0.065 nan 8.270 nan 0.000 0.391 22 P HA -0.091 nan 4.420 nan 0.000 0.267 22 P C -1.056 176.163 177.300 -0.134 0.000 1.200 22 P CA -0.084 62.975 63.100 -0.069 0.000 0.772 22 P CB 0.497 32.053 31.700 -0.241 0.000 0.855 23 V N 3.489 123.343 119.914 -0.100 0.000 2.540 23 V HA -0.051 4.072 4.120 0.005 0.000 0.297 23 V C 1.377 177.325 176.094 -0.244 0.000 1.024 23 V CA 0.549 62.765 62.300 -0.139 0.000 1.105 23 V CB 0.067 31.842 31.823 -0.079 0.000 0.938 23 V HN 0.692 nan 8.190 nan 0.000 0.482 24 N N 4.753 123.226 118.700 -0.379 0.000 2.429 24 N HA 0.024 4.767 4.740 0.005 0.000 0.220 24 N C 0.581 175.889 175.510 -0.337 0.000 1.024 24 N CA 0.258 52.835 53.050 -0.788 0.000 1.105 24 N CB -0.358 37.340 38.487 -1.314 0.000 1.376 24 N HN 0.454 nan 8.380 nan 0.000 0.565 25 V N 0.605 120.419 119.914 -0.167 0.000 2.555 25 V HA 0.590 4.713 4.120 0.005 0.000 0.286 25 V C -0.355 175.717 176.094 -0.037 0.000 1.044 25 V CA -0.840 61.499 62.300 0.064 0.000 1.026 25 V CB 0.020 31.883 31.823 0.067 0.000 0.981 25 V HN 0.606 nan 8.190 nan 0.000 0.480 26 A N 8.436 131.252 122.820 -0.006 0.000 2.343 26 A HA 0.691 5.014 4.320 0.005 0.000 0.305 26 A C 0.250 177.670 177.584 -0.275 0.000 1.308 26 A CA -0.591 51.364 52.037 -0.137 0.000 0.949 26 A CB -0.053 18.979 19.000 0.053 0.000 1.148 26 A HN 1.003 nan 8.150 nan 0.000 0.545 27 R N 1.349 121.536 120.500 -0.520 0.000 2.807 27 R HA 0.679 5.022 4.340 0.005 0.000 0.276 27 R C -1.541 174.318 176.300 -0.735 0.000 0.979 27 R CA -0.731 55.123 56.100 -0.411 0.000 0.928 27 R CB 0.940 31.143 30.300 -0.161 0.000 1.191 27 R HN 0.440 nan 8.270 nan 0.000 0.471 28 Y N 0.170 120.487 120.300 0.028 0.000 2.738 28 Y HA 0.128 4.681 4.550 0.006 0.000 0.249 28 Y C 0.471 176.384 175.900 0.022 0.000 1.153 28 Y CA -0.580 57.539 58.100 0.031 0.000 1.165 28 Y CB 0.739 39.220 38.460 0.035 0.000 1.235 28 Y HN 0.765 nan 8.280 nan 0.000 0.559 29 D N 0.166 120.617 120.400 0.084 0.000 2.348 29 D HA -0.028 4.614 4.640 0.005 0.000 0.211 29 D C 0.334 176.653 176.300 0.032 0.000 0.998 29 D CA 0.431 54.466 54.000 0.059 0.000 0.873 29 D CB 0.365 41.187 40.800 0.036 0.000 0.925 29 D HN 0.572 nan 8.370 nan 0.000 0.524 30 Q N -1.087 118.723 119.800 0.016 0.000 2.522 30 Q HA 0.587 4.930 4.340 0.005 0.000 0.285 30 Q C -1.739 174.260 176.000 -0.002 0.000 0.982 30 Q CA -1.021 54.783 55.803 0.001 0.000 0.805 30 Q CB 1.400 30.128 28.738 -0.017 0.000 1.457 30 Q HN -0.178 nan 8.270 nan 0.000 0.394 31 Q N 0.077 119.873 119.800 -0.005 0.000 2.377 31 Q HA 0.309 4.652 4.340 0.005 0.000 0.279 31 Q C -0.526 175.440 176.000 -0.056 0.000 1.049 31 Q CA -0.814 54.990 55.803 0.002 0.000 0.825 31 Q CB 2.467 31.240 28.738 0.058 0.000 1.401 31 Q HN 0.708 nan 8.270 nan 0.000 0.404 32 K N 0.473 120.807 120.400 -0.109 0.000 2.062 32 K HA 0.029 4.352 4.320 0.005 0.000 0.205 32 K C -0.525 175.804 176.600 -0.451 0.000 1.051 32 K CA 1.264 57.355 56.287 -0.327 0.000 0.941 32 K CB 0.376 32.611 32.500 -0.442 0.000 0.719 32 K HN 0.567 nan 8.250 nan 0.000 0.440 33 Y N 1.438 121.798 120.300 0.100 0.000 2.426 33 Y HA 0.107 4.660 4.550 0.004 0.000 0.325 33 Y C -0.124 175.765 175.900 -0.017 0.000 0.989 33 Y CA -1.739 56.391 58.100 0.049 0.000 1.284 33 Y CB 1.446 39.985 38.460 0.132 0.000 1.104 33 Y HN 0.170 nan 8.280 nan 0.000 0.481 34 D N 0.612 121.046 120.400 0.056 0.000 2.309 34 D HA -0.188 4.455 4.640 0.005 0.000 0.212 34 D C 1.772 177.992 176.300 -0.134 0.000 0.968 34 D CA 0.867 54.860 54.000 -0.013 0.000 0.882 34 D CB 0.085 40.872 40.800 -0.022 0.000 0.918 34 D HN 0.507 nan 8.370 nan 0.000 0.503 35 I N -0.342 120.046 120.570 -0.303 0.000 2.335 35 I HA -0.185 3.988 4.170 0.005 0.000 0.251 35 I C 1.500 177.250 176.117 -0.611 0.000 1.129 35 I CA 1.052 62.016 61.300 -0.561 0.000 1.402 35 I CB -0.351 37.128 38.000 -0.868 0.000 1.069 35 I HN -0.150 nan 8.210 nan 0.000 0.424 36 F N 0.576 120.430 119.950 -0.158 0.000 2.259 36 F HA -0.071 4.458 4.527 0.004 0.000 0.298 36 F C 2.479 178.219 175.800 -0.101 0.000 1.088 36 F CA 1.284 59.165 58.000 -0.197 0.000 1.358 36 F CB -1.049 37.949 39.000 -0.004 0.000 1.040 36 F HN 0.146 nan 8.300 nan 0.000 0.505 37 E N 1.140 121.406 120.200 0.110 0.000 2.072 37 E HA -0.169 4.184 4.350 0.005 0.000 0.191 37 E C 1.894 178.489 176.600 -0.009 0.000 0.985 37 E CA 1.555 58.017 56.400 0.103 0.000 0.801 37 E CB -0.226 29.539 29.700 0.108 0.000 0.750 37 E HN 0.271 nan 8.360 nan 0.000 0.452 38 K N -0.063 120.275 120.400 -0.104 0.000 2.097 38 K HA -0.077 4.246 4.320 0.005 0.000 0.206 38 K C 2.261 178.737 176.600 -0.207 0.000 1.049 38 K CA 1.354 57.551 56.287 -0.149 0.000 0.933 38 K CB -0.204 32.184 32.500 -0.186 0.000 0.717 38 K HN 0.189 nan 8.250 nan 0.000 0.442 39 L N 0.734 121.751 121.223 -0.344 0.000 2.056 39 L HA -0.173 4.170 4.340 0.005 0.000 0.207 39 L C 2.312 179.050 176.870 -0.221 0.000 1.078 39 L CA 1.055 55.569 54.840 -0.544 0.000 0.749 39 L CB -0.382 40.912 42.059 -1.276 0.000 0.901 39 L HN 0.157 nan 8.230 nan 0.000 0.433 40 I N -0.170 120.426 120.570 0.045 0.000 2.163 40 I HA -0.309 3.864 4.170 0.005 0.000 0.243 40 I C 2.454 178.656 176.117 0.141 0.000 1.085 40 I CA 1.493 62.986 61.300 0.322 0.000 1.347 40 I CB -0.301 37.868 38.000 0.282 0.000 1.044 40 I HN 0.265 nan 8.210 nan 0.000 0.408 41 E N 0.486 120.701 120.200 0.025 0.000 2.077 41 E HA -0.228 4.125 4.350 0.005 0.000 0.193 41 E C 2.192 178.740 176.600 -0.088 0.000 0.989 41 E CA 0.938 57.322 56.400 -0.025 0.000 0.800 41 E CB -0.009 29.664 29.700 -0.045 0.000 0.746 41 E HN 0.236 nan 8.360 nan 0.000 0.452 42 K N 0.704 121.003 120.400 -0.168 0.000 2.057 42 K HA -0.174 4.149 4.320 0.005 0.000 0.206 42 K C 2.193 178.482 176.600 -0.519 0.000 1.050 42 K CA 1.201 57.241 56.287 -0.411 0.000 0.935 42 K CB -0.229 32.024 32.500 -0.412 0.000 0.715 42 K HN 0.016 nan 8.250 nan 0.000 0.439 43 Q N 1.031 120.780 119.800 -0.084 0.000 2.084 43 Q HA -0.047 4.296 4.340 0.005 0.000 0.202 43 Q C 2.068 178.212 176.000 0.240 0.000 0.978 43 Q CA 1.383 57.307 55.803 0.202 0.000 0.844 43 Q CB -0.252 28.819 28.738 0.555 0.000 0.898 43 Q HN 0.272 nan 8.270 nan 0.000 0.426 44 L N 0.211 121.545 121.223 0.185 0.000 2.083 44 L HA -0.162 4.181 4.340 0.005 0.000 0.209 44 L C 2.484 179.472 176.870 0.197 0.000 1.083 44 L CA 1.386 56.347 54.840 0.202 0.000 0.752 44 L CB -0.804 41.311 42.059 0.094 0.000 0.899 44 L HN 0.358 nan 8.230 nan 0.000 0.433 45 S N -0.383 115.355 115.700 0.064 0.000 2.447 45 S HA -0.115 4.357 4.470 0.005 0.000 0.233 45 S C 1.563 176.364 174.600 0.335 0.000 1.006 45 S CA 0.760 59.018 58.200 0.096 0.000 0.957 45 S CB -0.396 62.774 63.200 -0.051 0.000 0.773 45 S HN 0.298 nan 8.310 nan 0.000 0.507 46 F N 1.057 121.168 119.950 0.269 0.000 2.765 46 F HA 0.445 4.975 4.527 0.005 0.000 0.302 46 F C 0.570 176.632 175.800 0.436 0.000 1.111 46 F CA -2.577 55.604 58.000 0.301 0.000 1.359 46 F CB -1.373 37.799 39.000 0.287 0.000 1.097 46 F HN 0.179 nan 8.300 nan 0.000 0.577 47 F N 3.778 123.989 119.950 0.434 0.000 2.579 47 F HA -0.008 4.521 4.527 0.004 0.000 0.397 47 F C 0.256 176.289 175.800 0.389 0.000 1.027 47 F CA -0.319 57.885 58.000 0.340 0.000 1.217 47 F CB 0.215 39.349 39.000 0.224 0.000 0.986 47 F HN 0.119 nan 8.300 nan 0.000 0.551 48 W N 5.989 127.049 121.300 -0.401 0.000 3.033 48 W HA 0.550 5.213 4.660 0.004 0.000 0.336 48 W C -1.763 174.501 176.519 -0.426 0.000 1.173 48 W CA -1.411 55.786 57.345 -0.246 0.000 1.185 48 W CB 0.988 30.388 29.460 -0.100 0.000 1.425 48 W HN 0.476 nan 8.180 nan 0.000 0.536 49 R N 3.194 123.673 120.500 -0.035 0.000 2.246 49 R HA 0.419 4.762 4.340 0.005 0.000 0.332 49 R C -1.967 174.322 176.300 -0.018 0.000 0.974 49 R CA -1.991 54.020 56.100 -0.148 0.000 0.837 49 R CB 1.191 31.491 30.300 0.000 0.000 1.145 49 R HN 0.062 nan 8.270 nan 0.000 0.467 50 P HA -0.169 nan 4.420 nan 0.000 0.215 50 P C 0.054 177.193 177.300 -0.268 0.000 1.157 50 P CA 1.304 64.394 63.100 -0.017 0.000 0.874 50 P CB 0.321 31.925 31.700 -0.161 0.000 0.790 51 E N -0.475 119.462 120.200 -0.439 0.000 2.333 51 E HA -0.168 4.185 4.350 0.005 0.000 0.198 51 E C 1.681 178.121 176.600 -0.267 0.000 1.007 51 E CA 0.822 56.819 56.400 -0.673 0.000 0.845 51 E CB -0.595 28.908 29.700 -0.329 0.000 0.766 51 E HN 0.471 nan 8.360 nan 0.000 0.507 52 E N 0.045 120.195 120.200 -0.083 0.000 2.358 52 E HA -0.018 4.335 4.350 0.005 0.000 0.195 52 E C -0.086 176.566 176.600 0.088 0.000 1.010 52 E CA 0.078 56.497 56.400 0.030 0.000 0.856 52 E CB 0.391 30.130 29.700 0.064 0.000 0.795 52 E HN 0.030 nan 8.360 nan 0.000 0.504 53 V N 2.748 122.736 119.914 0.124 0.000 2.521 53 V HA -0.039 4.084 4.120 0.005 0.000 0.286 53 V C 0.184 176.425 176.094 0.244 0.000 1.034 53 V CA -0.245 62.162 62.300 0.178 0.000 1.045 53 V CB 0.843 32.785 31.823 0.198 0.000 0.974 53 V HN 0.068 nan 8.190 nan 0.000 0.480 54 D N 4.360 124.847 120.400 0.144 0.000 2.342 54 D HA 0.118 4.761 4.640 0.005 0.000 0.260 54 D C 0.596 176.940 176.300 0.074 0.000 1.278 54 D CA -0.039 54.027 54.000 0.111 0.000 0.910 54 D CB 1.214 42.057 40.800 0.072 0.000 1.079 54 D HN 0.430 nan 8.370 nan 0.000 0.496 55 V N 1.552 121.485 119.914 0.031 0.000 3.176 55 V HA 0.116 4.239 4.120 0.005 0.000 0.332 55 V C 1.626 177.685 176.094 -0.059 0.000 1.414 55 V CA 0.378 62.646 62.300 -0.053 0.000 1.133 55 V CB -0.343 31.360 31.823 -0.199 0.000 1.088 55 V HN 0.443 nan 8.190 nan 0.000 0.473 56 S N 0.606 116.296 115.700 -0.018 0.000 2.419 56 S HA -0.163 4.310 4.470 0.005 0.000 0.233 56 S C 1.935 176.525 174.600 -0.016 0.000 1.016 56 S CA 1.562 59.754 58.200 -0.013 0.000 0.974 56 S CB -0.507 62.699 63.200 0.009 0.000 0.786 56 S HN 0.673 nan 8.310 nan 0.000 0.492 57 R N 0.435 120.927 120.500 -0.014 0.000 2.290 57 R HA 0.121 4.464 4.340 0.005 0.000 0.197 57 R C 0.691 176.973 176.300 -0.030 0.000 0.913 57 R CA 0.586 56.677 56.100 -0.014 0.000 1.040 57 R CB -0.069 30.229 30.300 -0.003 0.000 0.992 57 R HN 0.330 nan 8.270 nan 0.000 0.500 58 D N 0.248 120.618 120.400 -0.050 0.000 2.178 58 D HA -0.152 4.491 4.640 0.005 0.000 0.202 58 D C 1.777 178.033 176.300 -0.074 0.000 0.974 58 D CA 0.862 54.811 54.000 -0.084 0.000 0.841 58 D CB 0.024 40.754 40.800 -0.117 0.000 0.953 58 D HN 0.128 nan 8.370 nan 0.000 0.478 59 R N 0.387 120.854 120.500 -0.055 0.000 2.075 59 R HA -0.072 4.271 4.340 0.005 0.000 0.232 59 R C 2.132 178.438 176.300 0.011 0.000 1.126 59 R CA 0.891 56.979 56.100 -0.019 0.000 0.963 59 R CB -0.261 30.025 30.300 -0.023 0.000 0.858 59 R HN 0.186 nan 8.270 nan 0.000 0.435 60 I N 1.181 121.745 120.570 -0.009 0.000 2.142 60 I HA -0.296 3.877 4.170 0.005 0.000 0.240 60 I C 1.748 177.852 176.117 -0.022 0.000 1.078 60 I CA 1.484 62.777 61.300 -0.012 0.000 1.343 60 I CB -0.409 37.584 38.000 -0.013 0.000 1.046 60 I HN 0.189 nan 8.210 nan 0.000 0.405 61 D N 0.114 120.496 120.400 -0.030 0.000 2.092 61 D HA -0.250 4.393 4.640 0.005 0.000 0.193 61 D C 1.950 178.206 176.300 -0.073 0.000 0.994 61 D CA 1.512 55.483 54.000 -0.048 0.000 0.828 61 D CB -0.538 40.226 40.800 -0.059 0.000 0.963 61 D HN 0.348 nan 8.370 nan 0.000 0.450 62 Y N 1.512 121.682 120.300 -0.218 0.000 2.145 62 Y HA -0.215 4.338 4.550 0.005 0.000 0.286 62 Y C 2.197 178.001 175.900 -0.159 0.000 1.145 62 Y CA 1.553 59.492 58.100 -0.270 0.000 1.148 62 Y CB -0.148 38.114 38.460 -0.329 0.000 0.981 62 Y HN -0.116 nan 8.280 nan 0.000 0.507 63 Q N -0.135 119.628 119.800 -0.061 0.000 2.291 63 Q HA -0.091 4.252 4.340 0.005 0.000 0.206 63 Q C 2.104 178.012 176.000 -0.154 0.000 0.976 63 Q CA 1.246 56.982 55.803 -0.112 0.000 0.875 63 Q CB -0.580 28.154 28.738 -0.007 0.000 0.927 63 Q HN 0.614 nan 8.270 nan 0.000 0.450 64 A N -0.231 122.509 122.820 -0.133 0.000 2.275 64 A HA 0.195 4.518 4.320 0.005 0.000 0.212 64 A C 0.852 178.361 177.584 -0.125 0.000 1.201 64 A CA -0.185 51.789 52.037 -0.105 0.000 0.843 64 A CB 0.016 18.978 19.000 -0.065 0.000 0.873 64 A HN 0.189 nan 8.150 nan 0.000 0.492 65 L N 1.664 122.766 121.223 -0.201 0.000 2.417 65 L HA 0.244 4.587 4.340 0.005 0.000 0.268 65 L C -1.895 174.870 176.870 -0.174 0.000 1.158 65 L CA -1.975 52.756 54.840 -0.181 0.000 0.819 65 L CB 0.549 42.460 42.059 -0.247 0.000 1.112 65 L HN 0.119 nan 8.230 nan 0.000 0.458 66 P HA 0.008 nan 4.420 nan 0.000 0.270 66 P C 0.004 177.239 177.300 -0.108 0.000 1.223 66 P CA -0.267 62.790 63.100 -0.071 0.000 0.785 66 P CB 0.728 32.437 31.700 0.014 0.000 0.923 67 E N 1.600 121.787 120.200 -0.021 0.000 2.070 67 E HA -0.243 4.109 4.350 0.005 0.000 0.197 67 E C 1.876 178.493 176.600 0.027 0.000 1.004 67 E CA 2.084 58.475 56.400 -0.015 0.000 0.805 67 E CB -1.220 28.488 29.700 0.015 0.000 0.744 67 E HN 0.748 nan 8.360 nan 0.000 0.451 68 H N -0.110 118.967 119.070 0.012 0.000 2.421 68 H HA 0.079 4.638 4.556 0.005 0.000 0.298 68 H C 1.758 177.172 175.328 0.144 0.000 1.087 68 H CA 1.397 57.480 56.048 0.058 0.000 1.330 68 H CB -0.223 29.558 29.762 0.032 0.000 1.388 68 H HN 0.170 nan 8.280 nan 0.000 0.526 69 E N 0.942 120.838 120.200 -0.506 0.000 2.152 69 E HA -0.093 4.259 4.350 0.005 0.000 0.192 69 E C 1.950 178.600 176.600 0.085 0.000 0.983 69 E CA 0.614 56.935 56.400 -0.131 0.000 0.818 69 E CB 0.063 29.684 29.700 -0.132 0.000 0.758 69 E HN 0.550 nan 8.360 nan 0.000 0.467 70 K N 0.161 120.522 120.400 -0.065 0.000 2.057 70 K HA -0.169 4.153 4.320 0.005 0.000 0.207 70 K C 2.278 178.965 176.600 0.145 0.000 1.049 70 K CA 1.088 57.325 56.287 -0.083 0.000 0.931 70 K CB -0.261 32.079 32.500 -0.266 0.000 0.714 70 K HN 0.259 nan 8.250 nan 0.000 0.440 71 H N 1.025 120.111 119.070 0.026 0.000 2.352 71 H HA -0.111 4.448 4.556 0.005 0.000 0.299 71 H C 2.026 177.359 175.328 0.008 0.000 1.097 71 H CA 1.682 57.730 56.048 0.001 0.000 1.311 71 H CB 0.048 29.765 29.762 -0.074 0.000 1.377 71 H HN 0.122 nan 8.280 nan 0.000 0.504 72 I N -0.118 120.465 120.570 0.020 0.000 2.202 72 I HA -0.271 3.901 4.170 0.005 0.000 0.242 72 I C 2.530 178.683 176.117 0.059 0.000 1.091 72 I CA 1.188 62.497 61.300 0.015 0.000 1.368 72 I CB -0.494 37.665 38.000 0.266 0.000 1.058 72 I HN 0.152 nan 8.210 nan 0.000 0.410 73 F N 1.208 121.145 119.950 -0.022 0.000 2.069 73 F HA -0.266 4.264 4.527 0.005 0.000 0.298 73 F C 2.263 177.974 175.800 -0.149 0.000 1.113 73 F CA 1.725 59.559 58.000 -0.277 0.000 1.214 73 F CB -0.181 38.441 39.000 -0.630 0.000 0.978 73 F HN -0.080 nan 8.300 nan 0.000 0.474 74 I N -0.394 120.206 120.570 0.049 0.000 2.439 74 I HA -0.204 3.969 4.170 0.005 0.000 0.251 74 I C 2.344 178.393 176.117 -0.114 0.000 1.139 74 I CA 1.285 62.562 61.300 -0.038 0.000 1.438 74 I CB -0.552 37.523 38.000 0.124 0.000 1.085 74 I HN 0.077 nan 8.210 nan 0.000 0.427 75 S N 0.406 116.036 115.700 -0.116 0.000 2.368 75 S HA -0.187 4.286 4.470 0.005 0.000 0.224 75 S C 1.845 176.537 174.600 0.154 0.000 1.029 75 S CA 1.581 59.811 58.200 0.050 0.000 0.988 75 S CB -0.566 62.556 63.200 -0.131 0.000 0.838 75 S HN 0.557 nan 8.310 nan 0.000 0.462 76 N N 1.360 120.070 118.700 0.017 0.000 2.084 76 N HA -0.068 4.675 4.740 0.005 0.000 0.190 76 N C 1.653 177.032 175.510 -0.218 0.000 1.030 76 N CA 0.869 53.886 53.050 -0.055 0.000 0.849 76 N CB -0.440 37.980 38.487 -0.112 0.000 1.012 76 N HN 0.233 nan 8.380 nan 0.000 0.423 77 L N 1.036 122.028 121.223 -0.385 0.000 2.046 77 L HA -0.027 4.316 4.340 0.005 0.000 0.208 77 L C 1.832 178.499 176.870 -0.338 0.000 1.077 77 L CA 1.721 56.299 54.840 -0.436 0.000 0.747 77 L CB -0.540 41.209 42.059 -0.515 0.000 0.896 77 L HN 0.113 nan 8.230 nan 0.000 0.432 78 K N -1.784 118.492 120.400 -0.205 0.000 2.097 78 K HA -0.231 4.092 4.320 0.005 0.000 0.206 78 K C 2.134 178.656 176.600 -0.130 0.000 1.049 78 K CA 1.741 57.948 56.287 -0.133 0.000 0.933 78 K CB -0.425 32.056 32.500 -0.031 0.000 0.717 78 K HN 0.346 nan 8.250 nan 0.000 0.442 79 Y N 2.330 122.445 120.300 -0.308 0.000 2.200 79 Y HA -0.208 4.345 4.550 0.005 0.000 0.290 79 Y C 2.099 177.727 175.900 -0.455 0.000 1.137 79 Y CA 1.488 59.330 58.100 -0.431 0.000 1.163 79 Y CB -0.126 37.935 38.460 -0.664 0.000 0.988 79 Y HN 0.079 nan 8.280 nan 0.000 0.518 80 Q N -0.931 118.572 119.800 -0.496 0.000 2.096 80 Q HA -0.183 4.160 4.340 0.005 0.000 0.204 80 Q C 2.086 177.785 176.000 -0.501 0.000 0.982 80 Q CA 2.307 57.780 55.803 -0.551 0.000 0.850 80 Q CB -0.334 28.120 28.738 -0.473 0.000 0.901 80 Q HN 0.416 nan 8.270 nan 0.000 0.422 81 T N 1.428 115.640 114.554 -0.571 0.000 2.821 81 T HA -0.131 4.222 4.350 0.005 0.000 0.267 81 T C 1.733 176.392 174.700 -0.069 0.000 1.046 81 T CA 0.963 62.915 62.100 -0.245 0.000 1.139 81 T CB -0.228 68.586 68.868 -0.089 0.000 0.871 81 T HN 0.140 nan 8.240 nan 0.000 0.454 82 L N 1.130 122.253 121.223 -0.167 0.000 1.994 82 L HA 0.035 4.378 4.340 0.005 0.000 0.208 82 L C 2.150 178.922 176.870 -0.163 0.000 1.071 82 L CA 1.657 56.410 54.840 -0.144 0.000 0.745 82 L CB -0.795 41.151 42.059 -0.188 0.000 0.892 82 L HN 0.233 nan 8.230 nan 0.000 0.431 83 L N -0.677 120.350 121.223 -0.327 0.000 2.046 83 L HA -0.188 4.155 4.340 0.005 0.000 0.208 83 L C 1.971 178.918 176.870 0.127 0.000 1.077 83 L CA 1.353 56.069 54.840 -0.207 0.000 0.747 83 L CB -0.733 40.996 42.059 -0.549 0.000 0.896 83 L HN 0.294 nan 8.230 nan 0.000 0.432 84 D N -0.965 119.601 120.400 0.277 0.000 2.323 84 D HA -0.060 4.582 4.640 0.005 0.000 0.209 84 D C 2.321 178.697 176.300 0.126 0.000 0.973 84 D CA 0.498 54.676 54.000 0.296 0.000 0.874 84 D CB 0.305 41.399 40.800 0.489 0.000 0.930 84 D HN 0.072 nan 8.370 nan 0.000 0.521 85 S N 0.098 115.847 115.700 0.082 0.000 2.368 85 S HA -0.045 4.428 4.470 0.005 0.000 0.224 85 S C 2.085 176.658 174.600 -0.044 0.000 1.029 85 S CA 0.481 58.687 58.200 0.010 0.000 0.988 85 S CB 0.054 63.255 63.200 0.002 0.000 0.838 85 S HN 0.279 nan 8.310 nan 0.000 0.462 86 I N 1.464 122.012 120.570 -0.036 0.000 2.252 86 I HA -0.166 4.007 4.170 0.005 0.000 0.245 86 I C 2.514 178.546 176.117 -0.142 0.000 1.102 86 I CA 0.981 62.235 61.300 -0.076 0.000 1.385 86 I CB -0.281 37.716 38.000 -0.005 0.000 1.064 86 I HN 0.235 nan 8.210 nan 0.000 0.414 87 Q N 0.517 120.281 119.800 -0.060 0.000 2.297 87 Q HA -0.070 4.273 4.340 0.005 0.000 0.204 87 Q C 2.260 178.097 176.000 -0.272 0.000 0.962 87 Q CA 1.371 57.093 55.803 -0.134 0.000 0.879 87 Q CB -0.429 28.334 28.738 0.043 0.000 0.947 87 Q HN 0.605 nan 8.270 nan 0.000 0.462 88 G N 1.870 110.552 108.800 -0.196 0.000 2.402 88 G HA2 -0.267 3.696 3.960 0.005 0.000 0.216 88 G HA3 -0.267 3.696 3.960 0.005 0.000 0.216 88 G C 1.573 176.314 174.900 -0.264 0.000 1.162 88 G CA 0.878 45.840 45.100 -0.229 0.000 0.777 88 G HN 0.425 nan 8.290 nan 0.000 0.539 89 R N -0.485 119.861 120.500 -0.256 0.000 2.156 89 R HA 0.266 4.609 4.340 0.005 0.000 0.207 89 R C 2.347 178.429 176.300 -0.363 0.000 1.040 89 R CA 1.140 57.081 56.100 -0.264 0.000 1.013 89 R CB -0.482 29.694 30.300 -0.208 0.000 0.931 89 R HN 0.143 nan 8.270 nan 0.000 0.465 90 S N 1.969 117.366 115.700 -0.505 0.000 2.382 90 S HA 0.015 4.488 4.470 0.005 0.000 0.228 90 S C -1.013 173.192 174.600 -0.658 0.000 1.027 90 S CA 1.101 58.829 58.200 -0.787 0.000 0.991 90 S CB -0.690 61.573 63.200 -1.560 0.000 0.823 90 S HN 0.279 nan 8.310 nan 0.000 0.469 91 P HA -0.001 nan 4.420 nan 0.000 0.218 91 P C 1.062 178.165 177.300 -0.328 0.000 1.149 91 P CA 0.889 63.674 63.100 -0.524 0.000 0.817 91 P CB -0.038 31.058 31.700 -1.007 0.000 0.785 92 N N -0.780 117.730 118.700 -0.317 0.000 2.171 92 N HA -0.084 4.659 4.740 0.005 0.000 0.184 92 N C 1.673 177.083 175.510 -0.167 0.000 1.021 92 N CA 1.466 54.395 53.050 -0.202 0.000 0.854 92 N CB -0.827 37.551 38.487 -0.182 0.000 0.994 92 N HN 0.094 nan 8.380 nan 0.000 0.426 93 V N -1.890 117.904 119.914 -0.200 0.000 2.788 93 V HA 0.248 4.371 4.120 0.005 0.000 0.251 93 V C 1.948 177.971 176.094 -0.119 0.000 1.068 93 V CA 1.453 63.657 62.300 -0.158 0.000 1.090 93 V CB -0.635 31.089 31.823 -0.165 0.000 0.710 93 V HN 0.157 nan 8.190 nan 0.000 0.467 94 A N -0.049 122.698 122.820 -0.123 0.000 2.035 94 A HA 0.429 4.752 4.320 0.005 0.000 0.208 94 A C 2.073 179.674 177.584 0.029 0.000 1.206 94 A CA 0.932 52.961 52.037 -0.012 0.000 0.773 94 A CB -0.109 18.948 19.000 0.096 0.000 0.878 94 A HN 0.485 nan 8.150 nan 0.000 0.469 95 L N -1.224 120.009 121.223 0.017 0.000 2.286 95 L HA 0.129 4.472 4.340 0.005 0.000 0.203 95 L C 2.286 179.216 176.870 0.100 0.000 1.068 95 L CA 0.310 55.210 54.840 0.100 0.000 0.811 95 L CB -0.472 41.683 42.059 0.160 0.000 0.989 95 L HN 0.369 nan 8.230 nan 0.000 0.467 96 L N 1.887 123.124 121.223 0.024 0.000 2.081 96 L HA -0.113 4.230 4.340 0.005 0.000 0.212 96 L C -0.613 176.289 176.870 0.054 0.000 1.080 96 L CA 2.200 57.056 54.840 0.027 0.000 0.754 96 L CB -1.355 40.690 42.059 -0.023 0.000 0.893 96 L HN 0.090 nan 8.230 nan 0.000 0.433 97 P HA -0.055 nan 4.420 nan 0.000 0.234 97 P C 1.307 178.769 177.300 0.270 0.000 1.167 97 P CA 1.146 64.239 63.100 -0.011 0.000 0.763 97 P CB 0.052 31.673 31.700 -0.131 0.000 0.835 98 L N -2.196 119.132 121.223 0.176 0.000 2.766 98 L HA 0.246 4.589 4.340 0.005 0.000 0.242 98 L C 0.757 177.685 176.870 0.096 0.000 1.136 98 L CA -0.243 54.655 54.840 0.098 0.000 0.933 98 L CB 0.182 42.140 42.059 -0.168 0.000 1.241 98 L HN -0.116 nan 8.230 nan 0.000 0.522 99 I N 0.121 120.748 120.570 0.094 0.000 2.428 99 I HA 0.027 4.200 4.170 0.005 0.000 0.289 99 I C 0.931 177.028 176.117 -0.034 0.000 1.019 99 I CA 0.252 61.507 61.300 -0.076 0.000 1.351 99 I CB 1.572 39.509 38.000 -0.105 0.000 1.412 99 I HN 0.072 nan 8.210 nan 0.000 0.513 100 S N 5.858 121.503 115.700 -0.091 0.000 2.730 100 S HA 0.381 4.854 4.470 0.005 0.000 0.244 100 S C 0.018 174.586 174.600 -0.054 0.000 1.022 100 S CA -0.518 57.664 58.200 -0.030 0.000 1.014 100 S CB -0.405 62.820 63.200 0.041 0.000 0.963 100 S HN 0.546 nan 8.310 nan 0.000 0.540 101 I N -2.046 118.471 120.570 -0.088 0.000 2.545 101 I HA 0.552 4.725 4.170 0.005 0.000 0.292 101 I C -2.377 173.703 176.117 -0.062 0.000 1.040 101 I CA -2.883 58.379 61.300 -0.063 0.000 1.068 101 I CB 2.241 40.225 38.000 -0.027 0.000 1.251 101 I HN -0.288 nan 8.210 nan 0.000 0.424 102 P HA -0.199 nan 4.420 nan 0.000 0.217 102 P C 1.076 178.378 177.300 0.003 0.000 1.150 102 P CA 1.532 64.582 63.100 -0.084 0.000 0.832 102 P CB 0.060 31.634 31.700 -0.211 0.000 0.787 103 E N 0.222 120.455 120.200 0.055 0.000 2.150 103 E HA -0.150 4.203 4.350 0.005 0.000 0.193 103 E C 2.052 178.789 176.600 0.227 0.000 0.985 103 E CA 0.840 57.367 56.400 0.212 0.000 0.814 103 E CB -1.238 28.621 29.700 0.264 0.000 0.752 103 E HN 0.196 nan 8.360 nan 0.000 0.466 104 L N 1.597 122.840 121.223 0.033 0.000 2.131 104 L HA -0.004 4.338 4.340 0.005 0.000 0.206 104 L C 2.455 179.330 176.870 0.009 0.000 1.087 104 L CA 1.789 56.531 54.840 -0.163 0.000 0.767 104 L CB -0.462 41.293 42.059 -0.507 0.000 0.917 104 L HN 0.134 nan 8.230 nan 0.000 0.441 105 E N -1.069 119.139 120.200 0.014 0.000 2.038 105 E HA -0.234 4.119 4.350 0.005 0.000 0.195 105 E C 1.784 178.454 176.600 0.115 0.000 1.000 105 E CA 2.010 58.438 56.400 0.047 0.000 0.803 105 E CB -0.066 29.656 29.700 0.038 0.000 0.750 105 E HN 0.514 nan 8.360 nan 0.000 0.448 106 T N 0.823 115.495 114.554 0.195 0.000 2.821 106 T HA -0.160 4.193 4.350 0.005 0.000 0.267 106 T C 1.191 176.054 174.700 0.273 0.000 1.046 106 T CA 1.026 63.274 62.100 0.247 0.000 1.139 106 T CB -0.440 68.669 68.868 0.401 0.000 0.871 106 T HN 0.449 nan 8.240 nan 0.000 0.454 107 W N 1.707 123.106 121.300 0.165 0.000 2.335 107 W HA -0.192 4.470 4.660 0.004 0.000 0.311 107 W C 1.745 178.424 176.519 0.266 0.000 1.213 107 W CA 0.666 58.133 57.345 0.202 0.000 1.274 107 W CB -0.420 29.164 29.460 0.207 0.000 1.148 107 W HN 0.029 nan 8.180 nan 0.000 0.498 108 V N 1.588 121.492 119.914 -0.017 0.000 2.343 108 V HA -0.307 3.816 4.120 0.005 0.000 0.247 108 V C 2.229 178.230 176.094 -0.155 0.000 1.051 108 V CA 2.378 64.644 62.300 -0.056 0.000 1.036 108 V CB -0.864 30.993 31.823 0.056 0.000 0.654 108 V HN 0.184 nan 8.190 nan 0.000 0.451 109 E N -0.435 119.723 120.200 -0.069 0.000 2.150 109 E HA -0.158 4.195 4.350 0.005 0.000 0.193 109 E C 2.252 178.829 176.600 -0.039 0.000 0.985 109 E CA 1.629 57.994 56.400 -0.060 0.000 0.814 109 E CB -0.217 29.479 29.700 -0.006 0.000 0.752 109 E HN 0.585 nan 8.360 nan 0.000 0.466 110 T N 0.654 115.184 114.554 -0.039 0.000 2.812 110 T HA -0.147 4.206 4.350 0.005 0.000 0.264 110 T C 1.220 175.890 174.700 -0.051 0.000 1.042 110 T CA 0.957 63.079 62.100 0.037 0.000 1.140 110 T CB -0.291 68.648 68.868 0.118 0.000 0.870 110 T HN 0.356 nan 8.240 nan 0.000 0.445 111 W N 2.795 123.659 121.300 -0.726 0.000 2.333 111 W HA -0.083 4.580 4.660 0.004 0.000 0.316 111 W C 2.551 178.747 176.519 -0.538 0.000 1.215 111 W CA 1.021 57.832 57.345 -0.890 0.000 1.278 111 W CB -1.214 27.479 29.460 -1.279 0.000 1.154 111 W HN 0.253 nan 8.180 nan 0.000 0.486 112 A N 0.089 122.662 122.820 -0.411 0.000 1.883 112 A HA -0.221 4.102 4.320 0.005 0.000 0.217 112 A C 2.120 179.560 177.584 -0.241 0.000 1.186 112 A CA 1.834 53.610 52.037 -0.434 0.000 0.624 112 A CB -1.664 17.111 19.000 -0.376 0.000 0.822 112 A HN 0.473 nan 8.150 nan 0.000 0.444 113 F N 2.184 122.001 119.950 -0.221 0.000 2.126 113 F HA -0.219 4.311 4.527 0.004 0.000 0.299 113 F C 2.675 178.363 175.800 -0.187 0.000 1.096 113 F CA 2.098 60.000 58.000 -0.163 0.000 1.255 113 F CB -0.542 38.403 39.000 -0.092 0.000 0.997 113 F HN 0.312 nan 8.300 nan 0.000 0.479 114 S N -0.248 115.222 115.700 -0.383 0.000 2.399 114 S HA -0.186 4.287 4.470 0.005 0.000 0.231 114 S C 1.790 175.955 174.600 -0.725 0.000 1.022 114 S CA 1.228 59.126 58.200 -0.505 0.000 0.983 114 S CB -0.685 62.509 63.200 -0.010 0.000 0.803 114 S HN 0.547 nan 8.310 nan 0.000 0.480 115 E N 1.626 121.505 120.200 -0.535 0.000 2.150 115 E HA -0.090 4.263 4.350 0.005 0.000 0.193 115 E C 2.488 178.852 176.600 -0.394 0.000 0.985 115 E CA 1.653 57.767 56.400 -0.478 0.000 0.814 115 E CB -0.955 28.582 29.700 -0.270 0.000 0.752 115 E HN 0.942 nan 8.360 nan 0.000 0.466 116 T N -0.342 113.955 114.554 -0.429 0.000 2.915 116 T HA -0.067 4.286 4.350 0.005 0.000 0.269 116 T C 1.941 176.380 174.700 -0.436 0.000 1.071 116 T CA 0.464 62.353 62.100 -0.351 0.000 1.132 116 T CB -0.083 68.608 68.868 -0.294 0.000 0.878 116 T HN -0.047 nan 8.240 nan 0.000 0.479 117 I N 1.833 122.002 120.570 -0.669 0.000 2.252 117 I HA -0.092 4.080 4.170 0.005 0.000 0.245 117 I C 2.468 178.286 176.117 -0.498 0.000 1.102 117 I CA 1.351 62.224 61.300 -0.712 0.000 1.385 117 I CB -1.428 35.960 38.000 -1.021 0.000 1.064 117 I HN 0.481 nan 8.210 nan 0.000 0.414 118 H N 0.154 118.943 119.070 -0.468 0.000 2.319 118 H HA -0.120 4.439 4.556 0.005 0.000 0.299 118 H C 2.501 177.459 175.328 -0.617 0.000 1.092 118 H CA 1.385 57.166 56.048 -0.445 0.000 1.302 118 H CB 0.094 29.726 29.762 -0.216 0.000 1.373 118 H HN 0.240 nan 8.280 nan 0.000 0.497 119 S N 0.553 116.161 115.700 -0.153 0.000 2.370 119 S HA -0.148 4.325 4.470 0.005 0.000 0.226 119 S C 2.041 176.613 174.600 -0.047 0.000 1.033 119 S CA 1.030 59.238 58.200 0.014 0.000 1.011 119 S CB -0.145 63.072 63.200 0.029 0.000 0.852 119 S HN 0.381 nan 8.310 nan 0.000 0.457 120 R N 1.203 121.614 120.500 -0.148 0.000 2.096 120 R HA -0.090 4.253 4.340 0.005 0.000 0.235 120 R C 2.805 179.064 176.300 -0.068 0.000 1.127 120 R CA 1.588 57.618 56.100 -0.115 0.000 0.968 120 R CB -0.530 29.646 30.300 -0.206 0.000 0.861 120 R HN 0.575 nan 8.270 nan 0.000 0.440 121 S N 0.007 115.605 115.700 -0.170 0.000 2.383 121 S HA -0.152 4.321 4.470 0.005 0.000 0.227 121 S C 1.810 176.446 174.600 0.060 0.000 1.026 121 S CA 0.833 59.011 58.200 -0.038 0.000 0.981 121 S CB -0.397 62.803 63.200 0.001 0.000 0.818 121 S HN 0.283 nan 8.310 nan 0.000 0.472 122 Y N 2.381 122.778 120.300 0.162 0.000 2.242 122 Y HA 0.046 4.599 4.550 0.005 0.000 0.291 122 Y C 3.080 179.088 175.900 0.180 0.000 1.137 122 Y CA 0.836 59.023 58.100 0.145 0.000 1.181 122 Y CB -1.545 37.002 38.460 0.144 0.000 0.989 122 Y HN 0.271 nan 8.280 nan 0.000 0.527 123 T N -1.265 113.507 114.554 0.363 0.000 2.777 123 T HA -0.216 4.137 4.350 0.005 0.000 0.266 123 T C 1.677 176.540 174.700 0.272 0.000 1.040 123 T CA 1.811 64.144 62.100 0.388 0.000 1.141 123 T CB -0.426 68.606 68.868 0.273 0.000 0.868 123 T HN 0.442 nan 8.240 nan 0.000 0.444 124 H N 0.824 119.964 119.070 0.116 0.000 2.352 124 H HA 0.030 4.589 4.556 0.005 0.000 0.299 124 H C 1.936 177.308 175.328 0.074 0.000 1.097 124 H CA 1.465 57.560 56.048 0.079 0.000 1.311 124 H CB -0.467 29.332 29.762 0.061 0.000 1.377 124 H HN 0.357 nan 8.280 nan 0.000 0.504 125 I N -0.491 120.118 120.570 0.065 0.000 2.193 125 I HA -0.207 3.966 4.170 0.005 0.000 0.240 125 I C 2.305 178.383 176.117 -0.065 0.000 1.084 125 I CA 1.157 62.438 61.300 -0.031 0.000 1.365 125 I CB -0.211 37.846 38.000 0.096 0.000 1.064 125 I HN 0.226 nan 8.210 nan 0.000 0.410 126 I N 1.094 121.650 120.570 -0.023 0.000 2.163 126 I HA -0.324 3.849 4.170 0.005 0.000 0.243 126 I C 2.747 178.799 176.117 -0.107 0.000 1.085 126 I CA 1.651 62.875 61.300 -0.127 0.000 1.347 126 I CB -0.525 37.329 38.000 -0.244 0.000 1.044 126 I HN 0.309 nan 8.210 nan 0.000 0.408 127 R N 0.996 121.488 120.500 -0.013 0.000 2.237 127 R HA -0.098 4.245 4.340 0.005 0.000 0.219 127 R C 1.050 177.328 176.300 -0.037 0.000 1.080 127 R CA 1.746 57.853 56.100 0.010 0.000 0.995 127 R CB -0.702 29.649 30.300 0.086 0.000 0.875 127 R HN 0.386 nan 8.270 nan 0.000 0.462 128 N N 0.564 119.209 118.700 -0.091 0.000 2.230 128 N HA 0.162 4.905 4.740 0.005 0.000 0.202 128 N C 1.134 176.569 175.510 -0.125 0.000 1.119 128 N CA 0.250 53.233 53.050 -0.113 0.000 0.851 128 N CB 0.685 39.060 38.487 -0.186 0.000 0.990 128 N HN 0.482 nan 8.380 nan 0.000 0.497 129 I N -3.975 116.497 120.570 -0.162 0.000 4.592 129 I HA 0.294 4.467 4.170 0.005 0.000 0.329 129 I C -0.041 175.972 176.117 -0.173 0.000 1.309 129 I CA -0.408 60.762 61.300 -0.217 0.000 1.243 129 I CB 0.345 38.072 38.000 -0.455 0.000 1.241 129 I HN -0.216 nan 8.210 nan 0.000 0.434 130 V N -1.247 118.583 119.914 -0.141 0.000 3.046 130 V HA 0.580 4.702 4.120 0.005 0.000 0.316 130 V C 0.304 176.383 176.094 -0.025 0.000 1.104 130 V CA -0.596 61.667 62.300 -0.062 0.000 1.006 130 V CB 1.621 33.392 31.823 -0.086 0.000 1.058 130 V HN 0.099 nan 8.190 nan 0.000 0.440 131 N N 0.638 119.341 118.700 0.004 0.000 2.333 131 N HA 0.017 4.760 4.740 0.005 0.000 0.178 131 N C -0.152 175.366 175.510 0.014 0.000 1.018 131 N CA 1.188 54.244 53.050 0.011 0.000 0.882 131 N CB 0.231 38.729 38.487 0.019 0.000 0.984 131 N HN 0.912 nan 8.380 nan 0.000 0.434 132 D N 0.329 120.735 120.400 0.011 0.000 2.432 132 D HA 0.275 4.918 4.640 0.005 0.000 0.265 132 D C -1.981 174.324 176.300 0.009 0.000 1.160 132 D CA -2.212 51.802 54.000 0.022 0.000 0.911 132 D CB 1.529 42.346 40.800 0.029 0.000 1.052 132 D HN -0.121 nan 8.370 nan 0.000 0.508 133 P HA -0.107 nan 4.420 nan 0.000 0.219 133 P C 1.277 178.606 177.300 0.048 0.000 1.146 133 P CA 0.751 63.833 63.100 -0.029 0.000 0.808 133 P CB 0.401 32.176 31.700 0.125 0.000 0.779 134 S N -0.819 114.971 115.700 0.150 0.000 2.383 134 S HA -0.122 4.351 4.470 0.005 0.000 0.229 134 S C 1.939 176.605 174.600 0.111 0.000 1.030 134 S CA 1.166 59.477 58.200 0.185 0.000 1.002 134 S CB -1.127 62.148 63.200 0.125 0.000 0.829 134 S HN 0.002 nan 8.310 nan 0.000 0.467 135 V N 1.281 121.223 119.914 0.048 0.000 2.407 135 V HA -0.131 3.992 4.120 0.005 0.000 0.248 135 V C 2.247 178.345 176.094 0.006 0.000 1.055 135 V CA 1.328 63.648 62.300 0.032 0.000 1.049 135 V CB -0.684 31.154 31.823 0.025 0.000 0.662 135 V HN 0.343 nan 8.190 nan 0.000 0.455 136 V N -0.698 119.169 119.914 -0.079 0.000 2.270 136 V HA -0.202 3.921 4.120 0.005 0.000 0.245 136 V C 2.202 178.217 176.094 -0.132 0.000 1.043 136 V CA 2.081 64.277 62.300 -0.172 0.000 1.014 136 V CB -0.757 30.841 31.823 -0.375 0.000 0.645 136 V HN 0.428 nan 8.190 nan 0.000 0.447 137 F N 0.721 120.680 119.950 0.014 0.000 2.134 137 F HA -0.148 4.382 4.527 0.005 0.000 0.299 137 F C 2.330 178.136 175.800 0.010 0.000 1.097 137 F CA 1.534 59.540 58.000 0.010 0.000 1.264 137 F CB -0.834 38.172 39.000 0.011 0.000 1.001 137 F HN 0.202 nan 8.300 nan 0.000 0.479 138 D N -0.180 120.334 120.400 0.191 0.000 2.144 138 D HA -0.178 4.465 4.640 0.005 0.000 0.200 138 D C 1.829 178.179 176.300 0.082 0.000 0.978 138 D CA 1.360 55.429 54.000 0.115 0.000 0.833 138 D CB -0.526 40.326 40.800 0.086 0.000 0.961 138 D HN 0.278 nan 8.370 nan 0.000 0.470 139 D N 0.080 120.523 120.400 0.071 0.000 2.219 139 D HA -0.070 4.573 4.640 0.005 0.000 0.205 139 D C 2.090 178.424 176.300 0.058 0.000 0.970 139 D CA 0.418 54.453 54.000 0.060 0.000 0.851 139 D CB -0.068 40.769 40.800 0.061 0.000 0.943 139 D HN 0.154 nan 8.370 nan 0.000 0.488 140 I N -0.449 120.160 120.570 0.065 0.000 2.264 140 I HA -0.249 3.923 4.170 0.005 0.000 0.248 140 I C 2.170 178.313 176.117 0.044 0.000 1.111 140 I CA 0.600 61.934 61.300 0.056 0.000 1.382 140 I CB -0.080 37.966 38.000 0.077 0.000 1.060 140 I HN 0.011 nan 8.210 nan 0.000 0.418 141 V N 0.374 120.319 119.914 0.051 0.000 2.379 141 V HA -0.209 3.914 4.120 0.005 0.000 0.245 141 V C 2.441 178.550 176.094 0.026 0.000 1.044 141 V CA 2.354 64.675 62.300 0.034 0.000 1.036 141 V CB -0.997 30.847 31.823 0.035 0.000 0.664 141 V HN 0.627 nan 8.190 nan 0.000 0.453 142 T N -2.976 111.596 114.554 0.030 0.000 3.044 142 T HA 0.052 4.404 4.350 0.005 0.000 0.250 142 T C 0.954 175.663 174.700 0.014 0.000 1.081 142 T CA -0.078 62.036 62.100 0.022 0.000 1.040 142 T CB -0.397 68.487 68.868 0.028 0.000 0.962 142 T HN 0.326 nan 8.240 nan 0.000 0.506 143 N N 2.701 121.411 118.700 0.015 0.000 2.427 143 N HA -0.026 4.717 4.740 0.005 0.000 0.269 143 N C 1.023 176.506 175.510 -0.045 0.000 1.235 143 N CA 0.213 53.257 53.050 -0.010 0.000 0.934 143 N CB 0.940 39.431 38.487 0.007 0.000 1.121 143 N HN 0.587 nan 8.380 nan 0.000 0.480 144 E N 2.985 123.149 120.200 -0.060 0.000 2.097 144 E HA -0.247 4.106 4.350 0.005 0.000 0.196 144 E C 0.691 177.236 176.600 -0.092 0.000 1.000 144 E CA 1.225 57.588 56.400 -0.060 0.000 0.804 144 E CB 0.302 29.973 29.700 -0.048 0.000 0.740 144 E HN 0.606 nan 8.360 nan 0.000 0.454 145 Q N 0.149 119.822 119.800 -0.212 0.000 2.123 145 Q HA -0.067 4.276 4.340 0.005 0.000 0.199 145 Q C 2.343 178.341 176.000 -0.003 0.000 0.966 145 Q CA 0.838 56.511 55.803 -0.217 0.000 0.845 145 Q CB -0.086 28.210 28.738 -0.736 0.000 0.907 145 Q HN 0.478 nan 8.270 nan 0.000 0.439 146 I N 0.799 121.368 120.570 -0.002 0.000 2.252 146 I HA -0.261 3.912 4.170 0.005 0.000 0.245 146 I C 2.227 178.337 176.117 -0.012 0.000 1.102 146 I CA 0.935 62.245 61.300 0.016 0.000 1.385 146 I CB -0.156 37.873 38.000 0.048 0.000 1.064 146 I HN 0.155 nan 8.210 nan 0.000 0.414 147 Q N 0.659 120.455 119.800 -0.006 0.000 2.167 147 Q HA -0.204 4.139 4.340 0.005 0.000 0.202 147 Q C 2.082 178.082 176.000 0.000 0.000 0.970 147 Q CA 1.173 56.977 55.803 0.002 0.000 0.855 147 Q CB -0.337 28.401 28.738 0.001 0.000 0.911 147 Q HN 0.490 nan 8.270 nan 0.000 0.438 148 K N 1.053 121.449 120.400 -0.007 0.000 2.097 148 K HA -0.136 4.187 4.320 0.005 0.000 0.205 148 K C 2.095 178.691 176.600 -0.006 0.000 1.050 148 K CA 0.899 57.187 56.287 0.001 0.000 0.938 148 K CB 0.018 32.521 32.500 0.005 0.000 0.718 148 K HN -0.018 nan 8.250 nan 0.000 0.442 149 R N -0.056 120.421 120.500 -0.038 0.000 2.120 149 R HA -0.068 4.275 4.340 0.005 0.000 0.234 149 R C 1.609 177.881 176.300 -0.046 0.000 1.123 149 R CA 1.390 57.416 56.100 -0.123 0.000 0.975 149 R CB -0.122 29.895 30.300 -0.471 0.000 0.866 149 R HN 0.235 nan 8.270 nan 0.000 0.446 150 A N 0.416 123.255 122.820 0.032 0.000 2.275 150 A HA 0.043 4.366 4.320 0.005 0.000 0.212 150 A C 0.303 177.899 177.584 0.020 0.000 1.201 150 A CA -0.348 51.726 52.037 0.062 0.000 0.843 150 A CB -0.126 18.915 19.000 0.068 0.000 0.873 150 A HN 0.452 nan 8.150 nan 0.000 0.492 151 E N -0.185 120.023 120.200 0.013 0.000 2.558 151 E HA 0.265 4.618 4.350 0.005 0.000 0.255 151 E C 1.238 177.847 176.600 0.016 0.000 0.968 151 E CA 0.892 57.301 56.400 0.015 0.000 0.939 151 E CB -0.029 29.679 29.700 0.013 0.000 0.921 151 E HN 0.646 nan 8.360 nan 0.000 0.477 152 G N 3.997 112.815 108.800 0.031 0.000 2.232 152 G HA2 -0.274 3.689 3.960 0.005 0.000 0.226 152 G HA3 -0.274 3.689 3.960 0.005 0.000 0.226 152 G C 0.808 175.743 174.900 0.058 0.000 0.996 152 G CA 0.224 45.354 45.100 0.050 0.000 0.626 152 G HN 0.580 nan 8.290 nan 0.000 0.509 153 I N 1.943 122.532 120.570 0.031 0.000 2.141 153 I HA -0.107 4.066 4.170 0.005 0.000 0.236 153 I C 3.090 179.283 176.117 0.127 0.000 1.071 153 I CA 2.152 63.468 61.300 0.027 0.000 1.345 153 I CB -0.510 37.503 38.000 0.022 0.000 1.066 153 I HN 0.407 nan 8.210 nan 0.000 0.406 154 S N 0.651 116.432 115.700 0.135 0.000 2.382 154 S HA -0.191 4.282 4.470 0.005 0.000 0.228 154 S C 2.159 176.846 174.600 0.144 0.000 1.027 154 S CA 1.374 59.674 58.200 0.167 0.000 0.991 154 S CB -0.896 62.354 63.200 0.083 0.000 0.823 154 S HN 0.552 nan 8.310 nan 0.000 0.469 155 S N 0.327 116.085 115.700 0.095 0.000 2.382 155 S HA -0.136 4.337 4.470 0.005 0.000 0.228 155 S C 1.754 176.379 174.600 0.042 0.000 1.027 155 S CA 0.883 59.118 58.200 0.059 0.000 0.991 155 S CB -1.099 62.124 63.200 0.039 0.000 0.823 155 S HN 0.574 nan 8.310 nan 0.000 0.469 156 Y N 1.058 121.351 120.300 -0.013 0.000 2.114 156 Y HA -0.093 4.459 4.550 0.004 0.000 0.284 156 Y C 2.293 178.186 175.900 -0.011 0.000 1.143 156 Y CA 1.738 59.804 58.100 -0.058 0.000 1.135 156 Y CB -0.640 37.723 38.460 -0.162 0.000 0.980 156 Y HN 0.192 nan 8.280 nan 0.000 0.499 157 Y N 0.586 120.962 120.300 0.127 0.000 2.128 157 Y HA -0.300 4.253 4.550 0.004 0.000 0.284 157 Y C 2.308 178.199 175.900 -0.016 0.000 1.154 157 Y CA 1.794 59.923 58.100 0.049 0.000 1.149 157 Y CB -0.806 37.663 38.460 0.015 0.000 0.976 157 Y HN 0.195 nan 8.280 nan 0.000 0.505 158 D N -0.181 120.307 120.400 0.147 0.000 2.123 158 D HA -0.158 4.484 4.640 0.005 0.000 0.196 158 D C 1.950 178.254 176.300 0.006 0.000 0.992 158 D CA 1.520 55.550 54.000 0.051 0.000 0.833 158 D CB -0.344 40.474 40.800 0.030 0.000 0.954 158 D HN 0.478 nan 8.370 nan 0.000 0.455 159 E N -0.083 120.085 120.200 -0.053 0.000 2.072 159 E HA -0.130 4.223 4.350 0.005 0.000 0.191 159 E C 2.026 178.579 176.600 -0.078 0.000 0.985 159 E CA 0.246 56.585 56.400 -0.102 0.000 0.801 159 E CB -0.061 29.494 29.700 -0.240 0.000 0.750 159 E HN 0.100 nan 8.360 nan 0.000 0.452 160 L N 1.021 122.198 121.223 -0.077 0.000 2.046 160 L HA -0.147 4.196 4.340 0.005 0.000 0.208 160 L C 1.961 178.857 176.870 0.043 0.000 1.077 160 L CA 1.568 56.405 54.840 -0.004 0.000 0.747 160 L CB -0.236 41.861 42.059 0.063 0.000 0.896 160 L HN 0.115 nan 8.230 nan 0.000 0.432 161 I N -0.447 120.151 120.570 0.047 0.000 2.226 161 I HA -0.283 3.890 4.170 0.005 0.000 0.245 161 I C 2.561 178.697 176.117 0.032 0.000 1.100 161 I CA 1.651 62.972 61.300 0.035 0.000 1.374 161 I CB -0.363 37.645 38.000 0.012 0.000 1.057 161 I HN 0.441 nan 8.210 nan 0.000 0.413 162 E N 1.057 121.277 120.200 0.033 0.000 2.051 162 E HA -0.249 4.104 4.350 0.005 0.000 0.192 162 E C 2.368 179.052 176.600 0.141 0.000 0.991 162 E CA 1.375 57.806 56.400 0.051 0.000 0.799 162 E CB -0.028 29.718 29.700 0.076 0.000 0.748 162 E HN 0.400 nan 8.360 nan 0.000 0.449 163 M N -0.017 119.667 119.600 0.141 0.000 2.159 163 M HA -0.123 4.360 4.480 0.005 0.000 0.263 163 M C 2.321 178.741 176.300 0.201 0.000 1.063 163 M CA 1.546 56.957 55.300 0.184 0.000 1.110 163 M CB -0.105 32.540 32.600 0.075 0.000 1.374 163 M HN 0.098 nan 8.290 nan 0.000 0.411 164 T N 0.041 114.681 114.554 0.142 0.000 2.746 164 T HA -0.097 4.256 4.350 0.005 0.000 0.267 164 T C 2.009 176.793 174.700 0.140 0.000 1.039 164 T CA 1.706 63.895 62.100 0.148 0.000 1.142 164 T CB -0.160 68.763 68.868 0.092 0.000 0.866 164 T HN 0.340 nan 8.240 nan 0.000 0.444 165 S N 0.307 116.062 115.700 0.092 0.000 2.368 165 S HA -0.078 4.395 4.470 0.005 0.000 0.225 165 S C 1.777 176.394 174.600 0.027 0.000 1.030 165 S CA 0.985 59.206 58.200 0.035 0.000 0.999 165 S CB -0.468 62.675 63.200 -0.096 0.000 0.844 165 S HN 0.485 nan 8.310 nan 0.000 0.459 166 Y N -0.039 120.320 120.300 0.098 0.000 2.181 166 Y HA -0.169 4.384 4.550 0.004 0.000 0.288 166 Y C 2.134 178.118 175.900 0.140 0.000 1.146 166 Y CA 1.055 59.206 58.100 0.083 0.000 1.164 166 Y CB -0.603 37.903 38.460 0.077 0.000 0.982 166 Y HN 0.422 nan 8.280 nan 0.000 0.515 167 W N 0.297 121.682 121.300 0.141 0.000 2.355 167 W HA -0.189 4.473 4.660 0.003 0.000 0.309 167 W C 2.293 178.885 176.519 0.122 0.000 1.206 167 W CA 2.310 59.709 57.345 0.089 0.000 1.284 167 W CB -0.930 28.544 29.460 0.024 0.000 1.145 167 W HN 0.204 nan 8.180 nan 0.000 0.502 168 H N -0.765 118.316 119.070 0.019 0.000 2.423 168 H HA -0.113 4.445 4.556 0.004 0.000 0.297 168 H C 2.204 177.448 175.328 -0.140 0.000 1.075 168 H CA 1.643 57.576 56.048 -0.192 0.000 1.342 168 H CB -0.101 29.651 29.762 -0.017 0.000 1.395 168 H HN 0.156 nan 8.280 nan 0.000 0.530 169 L N -0.173 121.081 121.223 0.052 0.000 2.127 169 L HA -0.048 4.294 4.340 0.005 0.000 0.203 169 L C 1.646 178.487 176.870 -0.048 0.000 1.080 169 L CA 0.777 55.611 54.840 -0.010 0.000 0.768 169 L CB 0.091 42.131 42.059 -0.031 0.000 0.924 169 L HN 0.273 nan 8.230 nan 0.000 0.444 170 L N -1.368 119.820 121.223 -0.060 0.000 2.575 170 L HA 0.383 4.726 4.340 0.005 0.000 0.228 170 L C 1.029 177.859 176.870 -0.068 0.000 1.075 170 L CA 0.247 54.974 54.840 -0.189 0.000 0.867 170 L CB -0.135 41.615 42.059 -0.514 0.000 1.097 170 L HN 0.331 nan 8.230 nan 0.000 0.485 171 G N 1.318 110.124 108.800 0.008 0.000 2.828 171 G HA2 -0.211 3.752 3.960 0.005 0.000 0.463 171 G HA3 -0.211 3.752 3.960 0.005 0.000 0.463 171 G C -0.436 174.674 174.900 0.350 0.000 1.394 171 G CA -0.698 44.456 45.100 0.090 0.000 0.862 171 G HN 0.236 nan 8.290 nan 0.000 0.540 172 E N 0.363 120.773 120.200 0.350 0.000 2.392 172 E HA 0.463 4.816 4.350 0.005 0.000 0.264 172 E C 0.837 177.557 176.600 0.200 0.000 1.024 172 E CA 1.028 57.610 56.400 0.304 0.000 0.903 172 E CB 0.924 30.763 29.700 0.230 0.000 0.963 172 E HN 1.789 nan 8.360 nan 0.000 0.432 173 G N 1.439 110.287 108.800 0.080 0.000 2.357 173 G HA2 -0.020 3.943 3.960 0.005 0.000 0.289 173 G HA3 -0.020 3.943 3.960 0.005 0.000 0.289 173 G C -1.111 173.579 174.900 -0.350 0.000 1.302 173 G CA -0.938 44.055 45.100 -0.178 0.000 0.936 173 G HN 0.377 nan 8.290 nan 0.000 0.513 174 T N 1.103 115.393 114.554 -0.440 0.000 2.791 174 T HA 0.702 5.055 4.350 0.005 0.000 0.288 174 T C -0.468 173.980 174.700 -0.420 0.000 0.999 174 T CA -0.204 61.713 62.100 -0.304 0.000 0.952 174 T CB 0.948 69.727 68.868 -0.147 0.000 0.938 174 T HN 0.597 nan 8.240 nan 0.000 0.444 175 H N 0.428 119.495 119.070 -0.005 0.000 2.676 175 H HA 0.643 5.202 4.556 0.005 0.000 0.352 175 H C -0.060 175.267 175.328 -0.002 0.000 1.193 175 H CA -0.766 55.286 56.048 0.006 0.000 1.243 175 H CB 1.386 31.161 29.762 0.022 0.000 1.751 175 H HN 0.397 nan 8.280 nan 0.000 0.567 176 T N 2.020 116.664 114.554 0.151 0.000 2.864 176 T HA 0.357 4.710 4.350 0.005 0.000 0.310 176 T C -0.897 173.854 174.700 0.085 0.000 1.040 176 T CA -0.639 61.511 62.100 0.082 0.000 0.977 176 T CB 0.180 69.080 68.868 0.054 0.000 0.976 176 T HN 0.201 nan 8.240 nan 0.000 0.459 177 V N 4.758 124.716 119.914 0.073 0.000 2.350 177 V HA 0.350 4.473 4.120 0.005 0.000 0.285 177 V C 0.284 176.414 176.094 0.060 0.000 1.014 177 V CA -1.065 61.282 62.300 0.079 0.000 0.831 177 V CB 0.914 32.804 31.823 0.112 0.000 1.000 177 V HN 0.930 nan 8.190 nan 0.000 0.433 178 N N 4.181 122.911 118.700 0.051 0.000 2.727 178 N HA -0.222 4.521 4.740 0.005 0.000 0.249 178 N C 1.251 176.780 175.510 0.031 0.000 1.048 178 N CA 1.582 54.655 53.050 0.039 0.000 0.714 178 N CB -1.043 37.469 38.487 0.041 0.000 0.959 178 N HN 1.498 nan 8.380 nan 0.000 0.544 179 G N -2.081 106.737 108.800 0.030 0.000 2.184 179 G HA2 -0.353 3.610 3.960 0.005 0.000 0.264 179 G HA3 -0.353 3.610 3.960 0.005 0.000 0.264 179 G C -0.012 174.899 174.900 0.018 0.000 0.975 179 G CA 0.842 45.956 45.100 0.022 0.000 0.642 179 G HN 0.377 nan 8.290 nan 0.000 0.536 180 K N 0.934 121.346 120.400 0.021 0.000 2.138 180 K HA 0.610 4.933 4.320 0.005 0.000 0.263 180 K C -0.008 176.597 176.600 0.008 0.000 0.965 180 K CA -0.380 55.913 56.287 0.011 0.000 0.868 180 K CB 1.398 33.904 32.500 0.009 0.000 1.083 180 K HN 0.082 nan 8.250 nan 0.000 0.443 181 T N 1.614 116.165 114.554 -0.005 0.000 2.743 181 T HA 0.308 4.661 4.350 0.005 0.000 0.293 181 T C -0.151 174.532 174.700 -0.029 0.000 0.945 181 T CA -0.495 61.600 62.100 -0.008 0.000 1.030 181 T CB 0.551 69.411 68.868 -0.015 0.000 0.912 181 T HN 0.113 nan 8.240 nan 0.000 0.483 182 V N 4.425 124.325 119.914 -0.024 0.000 2.407 182 V HA 0.357 4.480 4.120 0.005 0.000 0.291 182 V C 0.342 176.420 176.094 -0.027 0.000 1.018 182 V CA -0.818 61.434 62.300 -0.080 0.000 0.842 182 V CB 1.827 33.544 31.823 -0.177 0.000 0.996 182 V HN 0.909 nan 8.190 nan 0.000 0.426 183 T N 4.698 119.219 114.554 -0.055 0.000 2.767 183 T HA 0.477 4.830 4.350 0.005 0.000 0.288 183 T C -0.170 174.533 174.700 0.004 0.000 0.963 183 T CA -0.257 61.828 62.100 -0.024 0.000 1.019 183 T CB 1.388 70.232 68.868 -0.040 0.000 0.923 183 T HN 0.336 nan 8.240 nan 0.000 0.468 184 V N 3.671 123.641 119.914 0.094 0.000 2.313 184 V HA 0.499 4.622 4.120 0.005 0.000 0.278 184 V C 0.136 176.291 176.094 0.103 0.000 1.017 184 V CA -0.603 61.784 62.300 0.145 0.000 0.823 184 V CB 1.371 33.382 31.823 0.313 0.000 1.010 184 V HN 0.912 nan 8.190 nan 0.000 0.443 185 S N 4.667 120.378 115.700 0.019 0.000 2.498 185 S HA 0.405 4.878 4.470 0.005 0.000 0.317 185 S C 0.549 175.063 174.600 -0.143 0.000 1.090 185 S CA -0.617 57.560 58.200 -0.038 0.000 1.089 185 S CB 1.411 64.575 63.200 -0.059 0.000 0.997 185 S HN 0.616 nan 8.310 nan 0.000 0.470 186 L N 6.099 127.212 121.223 -0.183 0.000 2.093 186 L HA 0.161 4.504 4.340 0.005 0.000 0.208 186 L C 2.426 179.030 176.870 -0.443 0.000 1.085 186 L CA 1.808 56.376 54.840 -0.454 0.000 0.755 186 L CB -0.706 41.137 42.059 -0.359 0.000 0.904 186 L HN 0.860 nan 8.230 nan 0.000 0.435 187 R N -0.676 119.665 120.500 -0.265 0.000 2.091 187 R HA -0.168 4.175 4.340 0.005 0.000 0.238 187 R C 2.059 178.230 176.300 -0.214 0.000 1.136 187 R CA 1.556 57.519 56.100 -0.229 0.000 0.959 187 R CB -0.103 30.113 30.300 -0.139 0.000 0.856 187 R HN 0.389 nan 8.270 nan 0.000 0.437 188 E N 0.614 120.710 120.200 -0.173 0.000 2.110 188 E HA -0.191 4.161 4.350 0.005 0.000 0.193 188 E C 1.903 178.411 176.600 -0.154 0.000 0.988 188 E CA 0.786 57.108 56.400 -0.129 0.000 0.804 188 E CB -0.252 29.393 29.700 -0.092 0.000 0.745 188 E HN 0.269 nan 8.360 nan 0.000 0.458 189 L N 1.468 122.538 121.223 -0.254 0.000 2.109 189 L HA -0.096 4.247 4.340 0.005 0.000 0.207 189 L C 1.891 178.589 176.870 -0.286 0.000 1.086 189 L CA 1.702 56.382 54.840 -0.265 0.000 0.760 189 L CB -0.196 41.609 42.059 -0.423 0.000 0.910 189 L HN -0.094 nan 8.230 nan 0.000 0.437 190 K N -0.385 119.710 120.400 -0.507 0.000 2.057 190 K HA -0.178 4.144 4.320 0.005 0.000 0.207 190 K C 2.090 178.660 176.600 -0.051 0.000 1.049 190 K CA 1.628 57.693 56.287 -0.370 0.000 0.931 190 K CB -0.132 32.108 32.500 -0.434 0.000 0.714 190 K HN 0.329 nan 8.250 nan 0.000 0.440 191 K N 0.895 121.260 120.400 -0.058 0.000 2.057 191 K HA -0.179 4.144 4.320 0.005 0.000 0.207 191 K C 2.121 178.806 176.600 0.143 0.000 1.049 191 K CA 1.266 57.583 56.287 0.051 0.000 0.931 191 K CB -0.035 32.472 32.500 0.013 0.000 0.714 191 K HN -0.086 nan 8.250 nan 0.000 0.440 192 K N 1.439 121.892 120.400 0.088 0.000 2.057 192 K HA -0.091 4.232 4.320 0.005 0.000 0.207 192 K C 1.948 178.669 176.600 0.202 0.000 1.049 192 K CA 0.849 57.221 56.287 0.141 0.000 0.931 192 K CB -0.333 32.176 32.500 0.015 0.000 0.714 192 K HN 0.030 nan 8.250 nan 0.000 0.440 193 L N 0.220 121.530 121.223 0.145 0.000 2.017 193 L HA -0.192 4.151 4.340 0.005 0.000 0.208 193 L C 2.005 178.890 176.870 0.026 0.000 1.073 193 L CA 2.012 56.895 54.840 0.073 0.000 0.745 193 L CB -0.938 41.173 42.059 0.087 0.000 0.894 193 L HN 0.333 nan 8.230 nan 0.000 0.432 194 Y N 0.800 121.087 120.300 -0.021 0.000 2.128 194 Y HA -0.258 4.296 4.550 0.006 0.000 0.284 194 Y C 2.546 178.433 175.900 -0.020 0.000 1.154 194 Y CA 2.089 60.175 58.100 -0.024 0.000 1.149 194 Y CB -0.383 38.080 38.460 0.004 0.000 0.976 194 Y HN 0.161 nan 8.280 nan 0.000 0.505 195 L N -1.061 120.166 121.223 0.007 0.000 2.201 195 L HA -0.193 4.150 4.340 0.005 0.000 0.212 195 L C 2.816 179.452 176.870 -0.389 0.000 1.105 195 L CA 0.955 55.692 54.840 -0.172 0.000 0.775 195 L CB -0.807 41.255 42.059 0.005 0.000 0.913 195 L HN 0.468 nan 8.230 nan 0.000 0.440 196 C N 0.487 119.683 119.300 -0.173 0.000 2.429 196 C HA -0.133 4.330 4.460 0.005 0.000 0.277 196 C C 2.729 177.554 174.990 -0.275 0.000 1.262 196 C CA 0.556 59.424 59.018 -0.251 0.000 1.733 196 C CB -0.715 27.048 27.740 0.038 0.000 2.010 196 C HN 0.443 nan 8.230 nan 0.000 0.483 197 L N 0.214 121.319 121.223 -0.197 0.000 2.042 197 L HA -0.179 4.164 4.340 0.005 0.000 0.210 197 L C 2.921 179.686 176.870 -0.175 0.000 1.076 197 L CA 1.510 56.276 54.840 -0.122 0.000 0.749 197 L CB -0.710 41.287 42.059 -0.103 0.000 0.893 197 L HN 0.358 nan 8.230 nan 0.000 0.432 198 M N -0.619 118.792 119.600 -0.315 0.000 2.117 198 M HA -0.167 4.316 4.480 0.005 0.000 0.262 198 M C 2.504 178.591 176.300 -0.356 0.000 1.065 198 M CA 1.608 56.748 55.300 -0.266 0.000 1.114 198 M CB -0.858 31.570 32.600 -0.286 0.000 1.361 198 M HN 0.205 nan 8.290 nan 0.000 0.408 199 S N 0.187 115.625 115.700 -0.436 0.000 2.383 199 S HA -0.076 4.397 4.470 0.005 0.000 0.227 199 S C 2.032 176.448 174.600 -0.307 0.000 1.026 199 S CA 1.065 58.980 58.200 -0.475 0.000 0.981 199 S CB -0.324 62.516 63.200 -0.600 0.000 0.818 199 S HN 0.288 nan 8.310 nan 0.000 0.472 200 V N 3.020 122.817 119.914 -0.194 0.000 2.515 200 V HA -0.134 3.989 4.120 0.005 0.000 0.250 200 V C 2.363 178.516 176.094 0.098 0.000 1.058 200 V CA 1.384 63.695 62.300 0.018 0.000 1.064 200 V CB -0.749 31.183 31.823 0.183 0.000 0.675 200 V HN 0.568 nan 8.190 nan 0.000 0.461 201 N N 0.804 119.526 118.700 0.035 0.000 2.120 201 N HA -0.182 4.561 4.740 0.005 0.000 0.188 201 N C 1.892 177.442 175.510 0.067 0.000 1.024 201 N CA 1.705 54.816 53.050 0.102 0.000 0.852 201 N CB 0.025 38.594 38.487 0.137 0.000 1.003 201 N HN 0.454 nan 8.380 nan 0.000 0.424 202 A N 1.872 124.577 122.820 -0.192 0.000 1.933 202 A HA -0.091 4.232 4.320 0.005 0.000 0.218 202 A C 2.370 179.929 177.584 -0.041 0.000 1.175 202 A CA 0.784 52.671 52.037 -0.249 0.000 0.628 202 A CB -0.744 17.798 19.000 -0.763 0.000 0.814 202 A HN 0.435 nan 8.150 nan 0.000 0.444 203 L N -0.503 120.709 121.223 -0.018 0.000 1.994 203 L HA -0.210 4.133 4.340 0.005 0.000 0.208 203 L C 2.450 179.470 176.870 0.251 0.000 1.071 203 L CA 2.237 57.125 54.840 0.079 0.000 0.745 203 L CB -0.343 41.772 42.059 0.094 0.000 0.892 203 L HN 0.494 nan 8.230 nan 0.000 0.431 204 E N -0.494 119.907 120.200 0.335 0.000 2.158 204 E HA -0.095 4.258 4.350 0.005 0.000 0.191 204 E C 1.969 178.858 176.600 0.481 0.000 0.982 204 E CA 0.826 57.508 56.400 0.470 0.000 0.823 204 E CB -0.027 29.959 29.700 0.478 0.000 0.766 204 E HN 0.638 nan 8.360 nan 0.000 0.468 205 A N 0.201 123.224 122.820 0.338 0.000 2.081 205 A HA 0.096 4.419 4.320 0.005 0.000 0.214 205 A C 1.853 179.560 177.584 0.205 0.000 1.158 205 A CA 0.533 52.715 52.037 0.241 0.000 0.724 205 A CB 0.131 19.215 19.000 0.140 0.000 0.826 205 A HN 0.086 nan 8.150 nan 0.000 0.463 206 I N -2.314 118.392 120.570 0.225 0.000 3.518 206 I HA 0.047 4.219 4.170 0.005 0.000 0.260 206 I C 2.366 178.582 176.117 0.164 0.000 1.148 206 I CA -0.023 61.377 61.300 0.167 0.000 1.440 206 I CB -0.167 37.903 38.000 0.116 0.000 1.485 206 I HN 0.068 nan 8.210 nan 0.000 0.456 207 R N 0.577 121.136 120.500 0.099 0.000 2.083 207 R HA -0.141 4.202 4.340 0.005 0.000 0.237 207 R C 2.220 178.469 176.300 -0.086 0.000 1.137 207 R CA 1.713 57.821 56.100 0.013 0.000 0.951 207 R CB -0.433 29.852 30.300 -0.025 0.000 0.851 207 R HN 0.167 nan 8.270 nan 0.000 0.434 208 F N -0.445 119.436 119.950 -0.116 0.000 2.234 208 F HA -0.111 4.419 4.527 0.005 0.000 0.299 208 F C 1.802 176.997 175.800 -1.009 0.000 1.087 208 F CA 1.041 58.715 58.000 -0.544 0.000 1.340 208 F CB -0.205 38.487 39.000 -0.513 0.000 1.031 208 F HN -0.036 nan 8.300 nan 0.000 0.500 209 Y N -1.107 119.053 120.300 -0.234 0.000 2.314 209 Y HA -0.151 4.402 4.550 0.005 0.000 0.293 209 Y C 2.394 178.428 175.900 0.223 0.000 1.129 209 Y CA 0.973 59.087 58.100 0.023 0.000 1.201 209 Y CB -0.933 37.708 38.460 0.301 0.000 0.999 209 Y HN -0.205 nan 8.280 nan 0.000 0.541 210 V N -1.284 118.812 119.914 0.304 0.000 2.343 210 V HA -0.281 3.842 4.120 0.005 0.000 0.247 210 V C 2.218 178.398 176.094 0.143 0.000 1.051 210 V CA 2.133 64.632 62.300 0.332 0.000 1.036 210 V CB -0.815 31.132 31.823 0.206 0.000 0.654 210 V HN 0.317 nan 8.190 nan 0.000 0.451 211 S N -0.201 115.479 115.700 -0.034 0.000 2.383 211 S HA -0.104 4.369 4.470 0.005 0.000 0.227 211 S C 1.768 176.390 174.600 0.036 0.000 1.026 211 S CA 1.320 59.485 58.200 -0.057 0.000 0.981 211 S CB -0.363 62.728 63.200 -0.182 0.000 0.818 211 S HN 0.508 nan 8.310 nan 0.000 0.472 212 F N 2.021 121.978 119.950 0.012 0.000 2.171 212 F HA 0.023 4.553 4.527 0.004 0.000 0.300 212 F C 2.580 178.334 175.800 -0.076 0.000 1.090 212 F CA 0.060 57.965 58.000 -0.158 0.000 1.293 212 F CB -1.462 37.499 39.000 -0.065 0.000 1.013 212 F HN 0.180 nan 8.300 nan 0.000 0.486 213 A N -0.735 122.242 122.820 0.262 0.000 1.902 213 A HA -0.206 4.117 4.320 0.005 0.000 0.217 213 A C 2.437 180.201 177.584 0.301 0.000 1.181 213 A CA 1.845 54.003 52.037 0.201 0.000 0.623 213 A CB -1.488 17.430 19.000 -0.136 0.000 0.818 213 A HN 0.457 nan 8.150 nan 0.000 0.443 214 C N -0.787 118.647 119.300 0.224 0.000 2.429 214 C HA -0.064 4.399 4.460 0.005 0.000 0.277 214 C C 3.308 178.461 174.990 0.272 0.000 1.262 214 C CA 1.386 60.557 59.018 0.255 0.000 1.733 214 C CB -1.215 26.649 27.740 0.207 0.000 2.010 214 C HN 0.631 nan 8.230 nan 0.000 0.483 215 S N 0.661 116.413 115.700 0.087 0.000 2.356 215 S HA -0.107 4.366 4.470 0.005 0.000 0.223 215 S C 1.361 175.976 174.600 0.024 0.000 1.032 215 S CA 1.461 59.657 58.200 -0.006 0.000 1.005 215 S CB -0.430 62.569 63.200 -0.334 0.000 0.867 215 S HN 0.550 nan 8.310 nan 0.000 0.449 216 F N 1.876 121.868 119.950 0.071 0.000 2.451 216 F HA 0.149 4.679 4.527 0.004 0.000 0.299 216 F C 2.369 178.040 175.800 -0.215 0.000 1.101 216 F CA -0.111 57.745 58.000 -0.239 0.000 1.436 216 F CB -1.047 37.784 39.000 -0.282 0.000 1.074 216 F HN 0.165 nan 8.300 nan 0.000 0.553 217 A N -0.423 122.460 122.820 0.105 0.000 1.972 217 A HA -0.164 4.159 4.320 0.005 0.000 0.219 217 A C 1.982 179.355 177.584 -0.352 0.000 1.169 217 A CA 1.371 53.239 52.037 -0.282 0.000 0.635 217 A CB -1.181 17.707 19.000 -0.187 0.000 0.810 217 A HN 0.326 nan 8.150 nan 0.000 0.446 218 F N -0.177 119.734 119.950 -0.064 0.000 2.234 218 F HA 0.053 4.583 4.527 0.005 0.000 0.296 218 F C 2.730 178.464 175.800 -0.111 0.000 1.089 218 F CA 0.845 58.815 58.000 -0.051 0.000 1.343 218 F CB -0.371 38.664 39.000 0.059 0.000 1.040 218 F HN 0.237 nan 8.300 nan 0.000 0.498 219 A N -0.144 122.649 122.820 -0.044 0.000 1.972 219 A HA -0.153 4.170 4.320 0.005 0.000 0.219 219 A C 2.134 179.674 177.584 -0.073 0.000 1.169 219 A CA 1.434 53.339 52.037 -0.219 0.000 0.635 219 A CB -0.515 17.958 19.000 -0.879 0.000 0.810 219 A HN 0.259 nan 8.150 nan 0.000 0.446 220 E N -0.077 120.051 120.200 -0.120 0.000 2.204 220 E HA -0.136 4.217 4.350 0.005 0.000 0.195 220 E C 1.733 178.310 176.600 -0.039 0.000 0.990 220 E CA 0.751 57.149 56.400 -0.003 0.000 0.821 220 E CB -0.183 29.343 29.700 -0.290 0.000 0.750 220 E HN 0.600 nan 8.360 nan 0.000 0.477 221 R N 0.432 120.885 120.500 -0.079 0.000 2.310 221 R HA 0.037 4.380 4.340 0.005 0.000 0.202 221 R C 0.023 176.324 176.300 0.002 0.000 0.933 221 R CA 0.081 56.145 56.100 -0.059 0.000 1.054 221 R CB 0.149 30.394 30.300 -0.092 0.000 0.985 221 R HN 0.136 nan 8.270 nan 0.000 0.489 222 E N -0.063 120.164 120.200 0.046 0.000 2.868 222 E HA -0.209 4.143 4.350 0.005 0.000 0.278 222 E C -0.862 175.770 176.600 0.052 0.000 1.009 222 E CA 0.364 56.805 56.400 0.068 0.000 0.856 222 E CB -1.337 28.392 29.700 0.049 0.000 1.428 222 E HN 0.295 nan 8.360 nan 0.000 0.423 223 L N -0.311 120.944 121.223 0.054 0.000 2.301 223 L HA 0.502 4.844 4.340 0.005 0.000 0.264 223 L C 0.599 177.492 176.870 0.038 0.000 1.016 223 L CA -1.406 53.461 54.840 0.043 0.000 0.821 223 L CB 1.002 43.100 42.059 0.065 0.000 1.346 223 L HN 0.003 nan 8.230 nan 0.000 0.429 224 M N 0.634 120.218 119.600 -0.027 0.000 2.253 224 M HA -0.178 4.305 4.480 0.005 0.000 0.195 224 M C 0.790 177.096 176.300 0.010 0.000 0.512 224 M CA 0.511 55.767 55.300 -0.075 0.000 0.442 224 M CB -1.723 30.771 32.600 -0.176 0.000 1.189 224 M HN 0.695 nan 8.290 nan 0.000 0.923 225 E N -0.282 119.935 120.200 0.028 0.000 2.208 225 E HA 0.005 4.357 4.350 0.005 0.000 0.193 225 E C 1.970 178.611 176.600 0.069 0.000 0.988 225 E CA 1.438 57.880 56.400 0.070 0.000 0.828 225 E CB 0.098 29.844 29.700 0.076 0.000 0.763 225 E HN 0.800 nan 8.360 nan 0.000 0.478 226 G N 1.759 110.584 108.800 0.041 0.000 2.404 226 G HA2 -0.336 3.627 3.960 0.005 0.000 0.215 226 G HA3 -0.336 3.627 3.960 0.005 0.000 0.215 226 G C 1.539 176.476 174.900 0.061 0.000 1.174 226 G CA 0.978 46.107 45.100 0.048 0.000 0.780 226 G HN 0.310 nan 8.290 nan 0.000 0.537 227 N N 1.010 119.745 118.700 0.059 0.000 2.104 227 N HA -0.051 4.691 4.740 0.005 0.000 0.190 227 N C 2.369 177.918 175.510 0.066 0.000 1.024 227 N CA 1.910 55.016 53.050 0.095 0.000 0.853 227 N CB -0.344 38.252 38.487 0.182 0.000 1.008 227 N HN 0.250 nan 8.380 nan 0.000 0.424 228 A N 0.508 123.376 122.820 0.080 0.000 1.908 228 A HA -0.176 4.147 4.320 0.005 0.000 0.218 228 A C 2.106 179.806 177.584 0.194 0.000 1.181 228 A CA 1.580 53.699 52.037 0.136 0.000 0.627 228 A CB -0.553 18.518 19.000 0.118 0.000 0.818 228 A HN 0.398 nan 8.150 nan 0.000 0.445 229 K N -0.598 119.871 120.400 0.116 0.000 2.057 229 K HA -0.064 4.259 4.320 0.005 0.000 0.207 229 K C 1.846 178.382 176.600 -0.107 0.000 1.049 229 K CA 1.540 57.849 56.287 0.036 0.000 0.931 229 K CB -0.362 32.150 32.500 0.019 0.000 0.714 229 K HN 0.538 nan 8.250 nan 0.000 0.440 230 I N 1.105 121.621 120.570 -0.090 0.000 2.179 230 I HA -0.272 3.901 4.170 0.005 0.000 0.242 230 I C 2.069 178.029 176.117 -0.260 0.000 1.088 230 I CA 0.882 62.062 61.300 -0.201 0.000 1.357 230 I CB -0.208 37.803 38.000 0.019 0.000 1.051 230 I HN 0.114 nan 8.210 nan 0.000 0.409 231 I N 0.645 121.127 120.570 -0.148 0.000 2.361 231 I HA -0.233 3.940 4.170 0.005 0.000 0.251 231 I C 2.573 178.546 176.117 -0.240 0.000 1.133 231 I CA 1.470 62.608 61.300 -0.269 0.000 1.413 231 I CB -1.325 36.399 38.000 -0.459 0.000 1.073 231 I HN 0.279 nan 8.210 nan 0.000 0.424 232 R N 0.450 120.967 120.500 0.029 0.000 2.081 232 R HA -0.119 4.224 4.340 0.005 0.000 0.235 232 R C 2.389 178.505 176.300 -0.308 0.000 1.131 232 R CA 1.117 57.225 56.100 0.013 0.000 0.960 232 R CB -0.348 29.974 30.300 0.037 0.000 0.856 232 R HN 0.323 nan 8.270 nan 0.000 0.436 233 L N 0.385 121.292 121.223 -0.525 0.000 2.056 233 L HA -0.167 4.176 4.340 0.005 0.000 0.207 233 L C 2.414 178.923 176.870 -0.600 0.000 1.078 233 L CA 1.197 55.530 54.840 -0.844 0.000 0.749 233 L CB -0.340 40.650 42.059 -1.781 0.000 0.901 233 L HN 0.170 nan 8.230 nan 0.000 0.433 234 I N -0.132 120.106 120.570 -0.553 0.000 2.179 234 I HA -0.304 3.869 4.170 0.005 0.000 0.242 234 I C 2.758 178.600 176.117 -0.459 0.000 1.088 234 I CA 1.263 62.241 61.300 -0.537 0.000 1.357 234 I CB -0.444 37.196 38.000 -0.600 0.000 1.051 234 I HN 0.216 nan 8.210 nan 0.000 0.409 235 A N 0.507 122.932 122.820 -0.658 0.000 1.972 235 A HA -0.230 4.093 4.320 0.005 0.000 0.219 235 A C 2.422 179.901 177.584 -0.175 0.000 1.169 235 A CA 1.529 53.195 52.037 -0.619 0.000 0.635 235 A CB -0.614 17.916 19.000 -0.784 0.000 0.810 235 A HN 0.357 nan 8.150 nan 0.000 0.446 236 R N -0.358 120.018 120.500 -0.208 0.000 2.092 236 R HA -0.146 4.197 4.340 0.005 0.000 0.231 236 R C 1.239 177.547 176.300 0.012 0.000 1.119 236 R CA 1.738 57.740 56.100 -0.164 0.000 0.970 236 R CB -0.244 29.795 30.300 -0.435 0.000 0.864 236 R HN 0.439 nan 8.270 nan 0.000 0.440 237 D N 0.183 120.609 120.400 0.043 0.000 2.117 237 D HA -0.157 4.486 4.640 0.005 0.000 0.198 237 D C 1.713 177.870 176.300 -0.239 0.000 0.982 237 D CA 1.088 55.164 54.000 0.127 0.000 0.828 237 D CB -0.197 40.805 40.800 0.336 0.000 0.967 237 D HN 0.228 nan 8.370 nan 0.000 0.464 238 E N 0.901 121.022 120.200 -0.131 0.000 2.160 238 E HA -0.129 4.224 4.350 0.005 0.000 0.195 238 E C 1.864 178.588 176.600 0.205 0.000 0.991 238 E CA 1.216 57.616 56.400 0.000 0.000 0.810 238 E CB -0.229 29.636 29.700 0.275 0.000 0.742 238 E HN 0.193 nan 8.360 nan 0.000 0.466 239 A N 0.160 123.131 122.820 0.251 0.000 1.933 239 A HA -0.134 4.189 4.320 0.005 0.000 0.218 239 A C 2.197 179.909 177.584 0.212 0.000 1.175 239 A CA 1.285 53.490 52.037 0.280 0.000 0.628 239 A CB -0.585 18.566 19.000 0.252 0.000 0.814 239 A HN 0.327 nan 8.150 nan 0.000 0.444 240 L N -1.493 119.856 121.223 0.211 0.000 2.056 240 L HA -0.180 4.163 4.340 0.005 0.000 0.207 240 L C 2.527 179.588 176.870 0.318 0.000 1.078 240 L CA 1.545 56.525 54.840 0.233 0.000 0.749 240 L CB -0.939 41.334 42.059 0.356 0.000 0.901 240 L HN 0.562 nan 8.230 nan 0.000 0.433 241 H N 0.274 119.479 119.070 0.226 0.000 2.321 241 H HA -0.182 4.376 4.556 0.005 0.000 0.300 241 H C 2.271 177.585 175.328 -0.024 0.000 1.087 241 H CA 1.441 57.476 56.048 -0.022 0.000 1.319 241 H CB -0.112 29.645 29.762 -0.008 0.000 1.379 241 H HN 0.296 nan 8.280 nan 0.000 0.501 242 L N -0.638 120.735 121.223 0.251 0.000 2.217 242 L HA 0.003 4.346 4.340 0.005 0.000 0.211 242 L C 2.081 179.037 176.870 0.143 0.000 1.107 242 L CA 1.466 56.422 54.840 0.194 0.000 0.783 242 L CB -0.842 41.347 42.059 0.218 0.000 0.919 242 L HN -0.026 nan 8.230 nan 0.000 0.442 243 T N 0.583 115.220 114.554 0.139 0.000 2.746 243 T HA -0.052 4.301 4.350 0.005 0.000 0.267 243 T C 1.873 176.665 174.700 0.152 0.000 1.039 243 T CA 1.493 63.675 62.100 0.137 0.000 1.142 243 T CB -0.846 68.064 68.868 0.071 0.000 0.866 243 T HN 0.639 nan 8.240 nan 0.000 0.444 244 G N 1.606 110.451 108.800 0.075 0.000 2.421 244 G HA2 -0.239 3.724 3.960 0.005 0.000 0.216 244 G HA3 -0.239 3.724 3.960 0.005 0.000 0.216 244 G C 1.863 176.915 174.900 0.253 0.000 1.171 244 G CA 1.679 46.853 45.100 0.124 0.000 0.775 244 G HN 0.611 nan 8.290 nan 0.000 0.543 245 T N -1.364 113.282 114.554 0.153 0.000 2.857 245 T HA -0.042 4.310 4.350 0.005 0.000 0.266 245 T C 2.229 177.022 174.700 0.154 0.000 1.048 245 T CA 1.409 63.618 62.100 0.182 0.000 1.139 245 T CB -0.307 68.658 68.868 0.161 0.000 0.874 245 T HN 0.378 nan 8.240 nan 0.000 0.455 246 Q N 0.126 119.993 119.800 0.112 0.000 2.096 246 Q HA -0.165 4.178 4.340 0.005 0.000 0.204 246 Q C 2.462 178.428 176.000 -0.057 0.000 0.982 246 Q CA 1.717 57.531 55.803 0.018 0.000 0.850 246 Q CB -0.284 28.436 28.738 -0.029 0.000 0.901 246 Q HN 0.720 nan 8.270 nan 0.000 0.422 247 H N -0.224 118.856 119.070 0.017 0.000 2.357 247 H HA -0.030 4.529 4.556 0.004 0.000 0.301 247 H C 2.172 177.545 175.328 0.074 0.000 1.082 247 H CA 1.234 57.261 56.048 -0.035 0.000 1.342 247 H CB -0.012 29.621 29.762 -0.215 0.000 1.389 247 H HN 0.294 nan 8.280 nan 0.000 0.511 248 M N 0.312 120.121 119.600 0.348 0.000 2.080 248 M HA -0.189 4.294 4.480 0.005 0.000 0.260 248 M C 2.504 178.950 176.300 0.243 0.000 1.068 248 M CA 1.535 57.061 55.300 0.376 0.000 1.109 248 M CB -0.328 32.527 32.600 0.425 0.000 1.342 248 M HN 0.131 nan 8.290 nan 0.000 0.405 249 L N -0.284 121.043 121.223 0.174 0.000 2.056 249 L HA -0.217 4.126 4.340 0.005 0.000 0.207 249 L C 1.952 178.904 176.870 0.136 0.000 1.078 249 L CA 1.524 56.454 54.840 0.150 0.000 0.749 249 L CB -0.746 41.349 42.059 0.061 0.000 0.901 249 L HN 0.415 nan 8.230 nan 0.000 0.433 250 N N -0.386 118.339 118.700 0.041 0.000 2.270 250 N HA -0.103 4.640 4.740 0.005 0.000 0.181 250 N C 1.931 177.448 175.510 0.012 0.000 1.016 250 N CA 0.557 53.605 53.050 -0.003 0.000 0.870 250 N CB 0.031 38.451 38.487 -0.112 0.000 0.979 250 N HN 0.240 nan 8.380 nan 0.000 0.431 251 L N 0.805 122.031 121.223 0.005 0.000 2.056 251 L HA -0.117 4.226 4.340 0.005 0.000 0.207 251 L C 2.104 179.014 176.870 0.067 0.000 1.078 251 L CA 0.816 55.645 54.840 -0.019 0.000 0.749 251 L CB -0.324 41.613 42.059 -0.204 0.000 0.901 251 L HN 0.207 nan 8.230 nan 0.000 0.433 252 L N -0.535 120.769 121.223 0.135 0.000 2.017 252 L HA -0.232 4.110 4.340 0.005 0.000 0.208 252 L C 2.780 179.721 176.870 0.119 0.000 1.073 252 L CA 1.181 56.127 54.840 0.176 0.000 0.745 252 L CB -0.481 41.748 42.059 0.284 0.000 0.894 252 L HN 0.228 nan 8.230 nan 0.000 0.432 253 R N 0.657 121.229 120.500 0.120 0.000 2.127 253 R HA -0.168 4.175 4.340 0.005 0.000 0.238 253 R C 2.485 178.813 176.300 0.046 0.000 1.134 253 R CA 1.633 57.776 56.100 0.072 0.000 0.975 253 R CB -0.359 29.989 30.300 0.080 0.000 0.865 253 R HN 0.474 nan 8.270 nan 0.000 0.447 254 S N -1.415 114.316 115.700 0.052 0.000 2.447 254 S HA 0.038 4.511 4.470 0.005 0.000 0.233 254 S C 1.610 176.240 174.600 0.051 0.000 1.006 254 S CA 0.850 59.078 58.200 0.045 0.000 0.957 254 S CB -0.250 62.980 63.200 0.050 0.000 0.773 254 S HN 0.649 nan 8.310 nan 0.000 0.507 255 G N 0.459 109.296 108.800 0.062 0.000 2.176 255 G HA2 -0.193 3.769 3.960 0.005 0.000 0.253 255 G HA3 -0.193 3.769 3.960 0.005 0.000 0.253 255 G C 0.819 175.770 174.900 0.085 0.000 0.979 255 G CA 0.155 45.291 45.100 0.061 0.000 0.641 255 G HN 1.361 nan 8.290 nan 0.000 0.530 256 A N -0.712 122.175 122.820 0.112 0.000 2.208 256 A HA 0.499 4.822 4.320 0.005 0.000 0.209 256 A C 1.186 178.892 177.584 0.203 0.000 1.161 256 A CA 1.869 53.994 52.037 0.146 0.000 0.782 256 A CB -0.039 19.064 19.000 0.170 0.000 0.816 256 A HN 0.579 nan 8.150 nan 0.000 0.477 257 D N -0.838 119.689 120.400 0.211 0.000 2.424 257 D HA 0.202 4.845 4.640 0.005 0.000 0.239 257 D C -0.304 176.102 176.300 0.176 0.000 1.246 257 D CA -0.456 53.695 54.000 0.252 0.000 1.129 257 D CB 0.374 41.353 40.800 0.298 0.000 1.199 257 D HN -0.003 nan 8.370 nan 0.000 0.584 258 D N -0.623 119.890 120.400 0.187 0.000 2.472 258 D HA 0.038 4.681 4.640 0.005 0.000 0.248 258 D C -1.791 174.568 176.300 0.100 0.000 1.174 258 D CA -1.152 52.936 54.000 0.146 0.000 0.883 258 D CB 1.342 42.252 40.800 0.182 0.000 1.149 258 D HN -0.004 nan 8.370 nan 0.000 0.488 259 P HA -0.110 nan 4.420 nan 0.000 0.220 259 P C 1.028 178.337 177.300 0.015 0.000 1.148 259 P CA 0.828 63.953 63.100 0.042 0.000 0.803 259 P CB 0.223 31.944 31.700 0.034 0.000 0.782 260 E N -0.901 119.306 120.200 0.012 0.000 2.150 260 E HA -0.152 4.201 4.350 0.005 0.000 0.193 260 E C 1.772 178.341 176.600 -0.051 0.000 0.985 260 E CA 1.003 57.387 56.400 -0.025 0.000 0.814 260 E CB -0.305 29.373 29.700 -0.037 0.000 0.752 260 E HN -0.008 nan 8.360 nan 0.000 0.466 261 M N 0.206 119.798 119.600 -0.013 0.000 2.229 261 M HA -0.059 4.424 4.480 0.005 0.000 0.264 261 M C 2.322 178.559 176.300 -0.105 0.000 1.063 261 M CA 1.299 56.574 55.300 -0.042 0.000 1.114 261 M CB -0.855 31.798 32.600 0.089 0.000 1.387 261 M HN 0.248 nan 8.290 nan 0.000 0.420 262 A N 0.071 122.868 122.820 -0.039 0.000 1.930 262 A HA -0.151 4.172 4.320 0.005 0.000 0.217 262 A C 2.052 179.585 177.584 -0.085 0.000 1.175 262 A CA 1.448 53.458 52.037 -0.045 0.000 0.627 262 A CB -0.546 18.454 19.000 0.001 0.000 0.815 262 A HN 0.561 nan 8.150 nan 0.000 0.443 263 E N -0.216 119.936 120.200 -0.080 0.000 2.051 263 E HA -0.146 4.207 4.350 0.005 0.000 0.192 263 E C 1.869 178.390 176.600 -0.132 0.000 0.991 263 E CA 1.226 57.575 56.400 -0.084 0.000 0.799 263 E CB -0.309 29.352 29.700 -0.065 0.000 0.748 263 E HN 0.677 nan 8.360 nan 0.000 0.449 264 I N 1.308 121.765 120.570 -0.188 0.000 2.226 264 I HA -0.285 3.888 4.170 0.005 0.000 0.245 264 I C 2.568 178.432 176.117 -0.422 0.000 1.100 264 I CA 0.946 62.083 61.300 -0.272 0.000 1.374 264 I CB -0.297 37.521 38.000 -0.303 0.000 1.057 264 I HN 0.090 nan 8.210 nan 0.000 0.413 265 A N 0.357 122.839 122.820 -0.563 0.000 1.902 265 A HA -0.278 4.045 4.320 0.005 0.000 0.217 265 A C 2.207 179.699 177.584 -0.155 0.000 1.181 265 A CA 2.175 53.885 52.037 -0.546 0.000 0.623 265 A CB -0.529 18.297 19.000 -0.289 0.000 0.818 265 A HN 0.432 nan 8.150 nan 0.000 0.443 266 E N 0.311 120.442 120.200 -0.115 0.000 2.047 266 E HA -0.153 4.200 4.350 0.005 0.000 0.191 266 E C 1.845 178.417 176.600 -0.046 0.000 0.987 266 E CA 1.720 58.089 56.400 -0.053 0.000 0.799 266 E CB -0.339 29.332 29.700 -0.047 0.000 0.752 266 E HN 0.696 nan 8.360 nan 0.000 0.449 267 E N -0.896 119.263 120.200 -0.068 0.000 2.153 267 E HA -0.143 4.210 4.350 0.005 0.000 0.194 267 E C 1.553 178.139 176.600 -0.023 0.000 0.988 267 E CA 1.192 57.564 56.400 -0.048 0.000 0.811 267 E CB -0.083 29.582 29.700 -0.059 0.000 0.746 267 E HN 0.321 nan 8.360 nan 0.000 0.466 268 C N 1.344 120.633 119.300 -0.020 0.000 2.673 268 C HA 0.096 4.558 4.460 0.005 0.000 0.274 268 C C 2.084 177.138 174.990 0.105 0.000 1.276 268 C CA -0.483 58.567 59.018 0.052 0.000 1.701 268 C CB -0.878 26.922 27.740 0.100 0.000 1.836 268 C HN 0.432 nan 8.230 nan 0.000 0.596 269 K N 1.204 121.649 120.400 0.075 0.000 2.211 269 K HA -0.253 4.070 4.320 0.005 0.000 0.204 269 K C 1.789 178.449 176.600 0.100 0.000 1.047 269 K CA 1.658 58.006 56.287 0.102 0.000 0.935 269 K CB -0.182 32.352 32.500 0.057 0.000 0.728 269 K HN 0.374 nan 8.250 nan 0.000 0.452 270 Q N 1.537 121.370 119.800 0.054 0.000 2.119 270 Q HA -0.123 4.220 4.340 0.005 0.000 0.201 270 Q C 1.370 177.447 176.000 0.128 0.000 0.972 270 Q CA 1.767 57.600 55.803 0.049 0.000 0.847 270 Q CB 0.109 28.846 28.738 -0.001 0.000 0.903 270 Q HN 0.506 nan 8.270 nan 0.000 0.433 271 E N -1.031 119.238 120.200 0.115 0.000 2.106 271 E HA -0.123 4.230 4.350 0.005 0.000 0.192 271 E C 2.074 178.758 176.600 0.139 0.000 0.984 271 E CA 1.269 57.739 56.400 0.117 0.000 0.806 271 E CB -0.380 29.384 29.700 0.106 0.000 0.750 271 E HN 0.379 nan 8.360 nan 0.000 0.458 272 C N 0.113 119.521 119.300 0.181 0.000 2.413 272 C HA -0.175 4.288 4.460 0.005 0.000 0.277 272 C C 2.443 177.618 174.990 0.308 0.000 1.228 272 C CA 0.876 60.026 59.018 0.219 0.000 1.731 272 C CB -0.967 26.918 27.740 0.242 0.000 2.042 272 C HN 0.496 nan 8.230 nan 0.000 0.468 273 Y N 2.227 122.598 120.300 0.118 0.000 2.128 273 Y HA -0.218 4.335 4.550 0.005 0.000 0.284 273 Y C 2.178 178.135 175.900 0.095 0.000 1.154 273 Y CA 2.193 60.342 58.100 0.081 0.000 1.149 273 Y CB -0.477 37.986 38.460 0.004 0.000 0.976 273 Y HN 0.338 nan 8.280 nan 0.000 0.505 274 D N 0.211 120.778 120.400 0.279 0.000 2.144 274 D HA -0.167 4.476 4.640 0.005 0.000 0.199 274 D C 2.112 178.440 176.300 0.047 0.000 0.984 274 D CA 1.824 55.916 54.000 0.152 0.000 0.834 274 D CB -0.553 40.327 40.800 0.133 0.000 0.955 274 D HN 0.554 nan 8.370 nan 0.000 0.465 275 L N -2.215 119.025 121.223 0.027 0.000 2.156 275 L HA 0.054 4.397 4.340 0.005 0.000 0.208 275 L C 2.096 178.882 176.870 -0.140 0.000 1.095 275 L CA 1.324 56.111 54.840 -0.089 0.000 0.770 275 L CB -1.049 40.897 42.059 -0.189 0.000 0.914 275 L HN -0.190 nan 8.230 nan 0.000 0.439 276 F N 0.062 119.935 119.950 -0.129 0.000 2.163 276 F HA -0.068 4.461 4.527 0.004 0.000 0.297 276 F C 2.413 178.126 175.800 -0.145 0.000 1.094 276 F CA 1.527 59.442 58.000 -0.142 0.000 1.290 276 F CB -0.448 38.438 39.000 -0.189 0.000 1.017 276 F HN -0.128 nan 8.300 nan 0.000 0.483 277 V N -0.163 119.722 119.914 -0.048 0.000 2.343 277 V HA -0.319 3.804 4.120 0.005 0.000 0.247 277 V C 2.300 178.402 176.094 0.013 0.000 1.051 277 V CA 2.122 64.367 62.300 -0.092 0.000 1.036 277 V CB -0.651 31.056 31.823 -0.193 0.000 0.654 277 V HN 0.327 nan 8.190 nan 0.000 0.451 278 Q N 0.713 120.512 119.800 -0.001 0.000 2.079 278 Q HA -0.093 4.250 4.340 0.005 0.000 0.200 278 Q C 2.073 178.075 176.000 0.003 0.000 0.974 278 Q CA 2.185 57.993 55.803 0.007 0.000 0.840 278 Q CB -0.519 28.216 28.738 -0.006 0.000 0.898 278 Q HN 0.547 nan 8.270 nan 0.000 0.430 279 A N 0.586 123.387 122.820 -0.031 0.000 1.902 279 A HA -0.017 4.306 4.320 0.005 0.000 0.217 279 A C 2.347 179.942 177.584 0.018 0.000 1.181 279 A CA 1.799 53.812 52.037 -0.040 0.000 0.623 279 A CB -1.258 17.671 19.000 -0.118 0.000 0.818 279 A HN 0.571 nan 8.150 nan 0.000 0.443 280 A N -0.969 121.898 122.820 0.078 0.000 1.902 280 A HA -0.214 4.109 4.320 0.005 0.000 0.217 280 A C 2.153 179.802 177.584 0.107 0.000 1.181 280 A CA 2.165 54.279 52.037 0.128 0.000 0.623 280 A CB -0.512 18.670 19.000 0.303 0.000 0.818 280 A HN 0.533 nan 8.150 nan 0.000 0.443 281 Q N -0.171 119.697 119.800 0.113 0.000 2.124 281 Q HA -0.179 4.164 4.340 0.005 0.000 0.202 281 Q C 2.106 178.146 176.000 0.066 0.000 0.977 281 Q CA 2.154 58.014 55.803 0.096 0.000 0.850 281 Q CB -0.415 28.376 28.738 0.089 0.000 0.901 281 Q HN 0.764 nan 8.270 nan 0.000 0.429 282 Q N -0.453 119.371 119.800 0.040 0.000 2.124 282 Q HA -0.168 4.175 4.340 0.005 0.000 0.202 282 Q C 1.901 177.909 176.000 0.014 0.000 0.977 282 Q CA 1.326 57.142 55.803 0.021 0.000 0.850 282 Q CB 0.006 28.737 28.738 -0.011 0.000 0.901 282 Q HN 0.385 nan 8.270 nan 0.000 0.429 283 E N 0.938 121.139 120.200 0.001 0.000 2.072 283 E HA -0.146 4.207 4.350 0.005 0.000 0.191 283 E C 1.784 178.440 176.600 0.093 0.000 0.985 283 E CA 1.057 57.450 56.400 -0.012 0.000 0.801 283 E CB -0.002 29.694 29.700 -0.007 0.000 0.750 283 E HN 0.330 nan 8.360 nan 0.000 0.452 284 K N 0.672 121.125 120.400 0.089 0.000 2.057 284 K HA -0.121 4.202 4.320 0.005 0.000 0.206 284 K C 1.767 178.448 176.600 0.135 0.000 1.050 284 K CA 1.239 57.593 56.287 0.111 0.000 0.935 284 K CB -0.024 32.520 32.500 0.075 0.000 0.715 284 K HN -0.006 nan 8.250 nan 0.000 0.439 285 D N 0.326 120.798 120.400 0.120 0.000 2.182 285 D HA -0.215 4.427 4.640 0.005 0.000 0.201 285 D C 1.349 177.745 176.300 0.159 0.000 0.986 285 D CA 0.633 54.702 54.000 0.116 0.000 0.847 285 D CB -0.267 40.587 40.800 0.091 0.000 0.942 285 D HN 0.400 nan 8.370 nan 0.000 0.467 286 W N 1.932 123.204 121.300 -0.046 0.000 2.364 286 W HA -0.208 4.455 4.660 0.005 0.000 0.281 286 W C 1.846 178.349 176.519 -0.027 0.000 1.219 286 W CA 1.448 58.749 57.345 -0.074 0.000 1.220 286 W CB -0.040 29.302 29.460 -0.197 0.000 1.127 286 W HN -0.028 nan 8.180 nan 0.000 0.556 287 A N 1.000 123.844 122.820 0.040 0.000 1.940 287 A HA -0.272 4.051 4.320 0.005 0.000 0.219 287 A C 1.666 179.221 177.584 -0.049 0.000 1.176 287 A CA 2.163 54.187 52.037 -0.022 0.000 0.631 287 A CB -1.028 18.131 19.000 0.265 0.000 0.814 287 A HN 0.262 nan 8.150 nan 0.000 0.446 288 D N -1.879 118.521 120.400 -0.000 0.000 2.144 288 D HA -0.155 4.488 4.640 0.005 0.000 0.199 288 D C 1.639 177.899 176.300 -0.066 0.000 0.984 288 D CA 1.584 55.592 54.000 0.012 0.000 0.834 288 D CB -0.326 40.496 40.800 0.038 0.000 0.955 288 D HN 0.666 nan 8.370 nan 0.000 0.465 289 Y N 0.948 121.055 120.300 -0.321 0.000 2.243 289 Y HA -0.062 4.490 4.550 0.005 0.000 0.293 289 Y C 2.107 177.717 175.900 -0.483 0.000 1.124 289 Y CA 0.631 58.496 58.100 -0.392 0.000 1.159 289 Y CB -0.341 37.811 38.460 -0.515 0.000 1.008 289 Y HN -0.121 nan 8.280 nan 0.000 0.527 290 L N -0.635 120.016 121.223 -0.953 0.000 2.083 290 L HA -0.150 4.193 4.340 0.005 0.000 0.209 290 L C 0.975 177.417 176.870 -0.714 0.000 1.083 290 L CA 1.888 56.068 54.840 -1.099 0.000 0.752 290 L CB -0.718 40.475 42.059 -1.443 0.000 0.899 290 L HN 0.184 nan 8.230 nan 0.000 0.433 291 F N -0.570 119.275 119.950 -0.174 0.000 2.647 291 F HA 0.249 4.779 4.527 0.005 0.000 0.300 291 F C 1.950 177.683 175.800 -0.111 0.000 1.106 291 F CA -0.039 57.915 58.000 -0.075 0.000 1.313 291 F CB -0.665 38.306 39.000 -0.048 0.000 1.007 291 F HN 0.101 nan 8.300 nan 0.000 0.536 292 R N -0.193 120.250 120.500 -0.094 0.000 2.127 292 R HA -0.115 4.227 4.340 0.005 0.000 0.238 292 R C 0.426 176.641 176.300 -0.142 0.000 1.134 292 R CA 2.019 58.034 56.100 -0.141 0.000 0.975 292 R CB -0.492 29.657 30.300 -0.252 0.000 0.865 292 R HN 0.039 nan 8.270 nan 0.000 0.447 293 D N 0.153 120.455 120.400 -0.164 0.000 2.340 293 D HA 0.242 4.885 4.640 0.005 0.000 0.217 293 D C 0.256 176.517 176.300 -0.065 0.000 1.081 293 D CA 1.054 54.980 54.000 -0.123 0.000 0.842 293 D CB 1.058 41.764 40.800 -0.156 0.000 0.934 293 D HN 0.514 nan 8.370 nan 0.000 0.511 294 G N 0.201 108.996 108.800 -0.009 0.000 2.375 294 G HA2 0.137 4.100 3.960 0.005 0.000 0.663 294 G HA3 0.137 4.100 3.960 0.005 0.000 0.663 294 G C -0.245 174.755 174.900 0.167 0.000 1.391 294 G CA -0.337 44.717 45.100 -0.076 0.000 0.949 294 G HN 0.141 nan 8.290 nan 0.000 0.646 295 S N -0.347 115.385 115.700 0.053 0.000 2.718 295 S HA 0.922 5.395 4.470 0.005 0.000 0.292 295 S C 0.268 174.943 174.600 0.124 0.000 1.125 295 S CA -0.649 57.581 58.200 0.050 0.000 1.013 295 S CB 1.627 64.624 63.200 -0.339 0.000 1.192 295 S HN 0.893 nan 8.310 nan 0.000 0.535 296 M N 0.567 120.177 119.600 0.017 0.000 2.644 296 M HA 0.470 4.953 4.480 0.005 0.000 0.304 296 M C -0.858 175.398 176.300 -0.073 0.000 1.215 296 M CA -0.909 54.398 55.300 0.011 0.000 0.871 296 M CB 1.709 34.278 32.600 -0.051 0.000 1.740 296 M HN 0.477 nan 8.290 nan 0.000 0.464 297 I N 2.222 122.746 120.570 -0.077 0.000 2.741 297 I HA 0.013 4.185 4.170 0.005 0.000 0.288 297 I C 1.321 177.369 176.117 -0.115 0.000 1.192 297 I CA 1.399 62.645 61.300 -0.091 0.000 1.426 297 I CB -0.471 37.477 38.000 -0.088 0.000 1.367 297 I HN 1.081 nan 8.210 nan 0.000 0.563 298 G N 5.448 114.198 108.800 -0.083 0.000 2.184 298 G HA2 -0.268 3.695 3.960 0.005 0.000 0.264 298 G HA3 -0.268 3.695 3.960 0.005 0.000 0.264 298 G C -0.128 174.779 174.900 0.011 0.000 0.975 298 G CA 0.168 45.243 45.100 -0.043 0.000 0.642 298 G HN 0.533 nan 8.290 nan 0.000 0.536 299 L N 1.312 122.505 121.223 -0.050 0.000 2.504 299 L HA 0.717 5.060 4.340 0.005 0.000 0.265 299 L C -0.635 176.055 176.870 -0.300 0.000 0.975 299 L CA -0.365 54.470 54.840 -0.009 0.000 0.864 299 L CB 1.269 43.382 42.059 0.090 0.000 1.212 299 L HN 0.552 nan 8.230 nan 0.000 0.416 300 N N 1.948 120.364 118.700 -0.473 0.000 3.243 300 N HA 0.347 5.089 4.740 0.005 0.000 0.280 300 N C 0.153 175.261 175.510 -0.670 0.000 1.545 300 N CA -0.603 51.788 53.050 -1.098 0.000 0.854 300 N CB 0.644 38.794 38.487 -0.562 0.000 1.612 300 N HN 0.260 nan 8.380 nan 0.000 0.577 301 K N -0.354 119.758 120.400 -0.481 0.000 2.032 301 K HA -0.217 4.106 4.320 0.005 0.000 0.209 301 K C 0.791 177.417 176.600 0.043 0.000 1.048 301 K CA 2.128 58.447 56.287 0.052 0.000 0.927 301 K CB -0.462 32.098 32.500 0.100 0.000 0.712 301 K HN 0.627 nan 8.250 nan 0.000 0.441 302 D N 0.084 120.467 120.400 -0.028 0.000 2.104 302 D HA -0.146 4.497 4.640 0.005 0.000 0.194 302 D C 1.876 178.192 176.300 0.027 0.000 0.994 302 D CA 1.560 55.560 54.000 -0.000 0.000 0.830 302 D CB 0.065 40.852 40.800 -0.022 0.000 0.959 302 D HN 0.258 nan 8.370 nan 0.000 0.452 303 I N 0.205 120.789 120.570 0.022 0.000 2.226 303 I HA -0.189 3.984 4.170 0.005 0.000 0.245 303 I C 2.411 178.614 176.117 0.144 0.000 1.100 303 I CA 0.512 61.856 61.300 0.072 0.000 1.374 303 I CB -0.225 37.819 38.000 0.072 0.000 1.057 303 I HN 0.179 nan 8.210 nan 0.000 0.413 304 L N 0.103 121.437 121.223 0.184 0.000 2.017 304 L HA -0.265 4.078 4.340 0.005 0.000 0.208 304 L C 2.646 179.636 176.870 0.200 0.000 1.073 304 L CA 1.729 56.730 54.840 0.267 0.000 0.745 304 L CB -0.240 42.040 42.059 0.369 0.000 0.894 304 L HN 0.329 nan 8.230 nan 0.000 0.432 305 C N -0.176 119.201 119.300 0.128 0.000 2.429 305 C HA -0.161 4.302 4.460 0.005 0.000 0.277 305 C C 2.695 177.673 174.990 -0.020 0.000 1.262 305 C CA 0.912 59.955 59.018 0.042 0.000 1.733 305 C CB -0.970 26.788 27.740 0.031 0.000 2.010 305 C HN 0.611 nan 8.230 nan 0.000 0.483 306 Q N -0.958 118.857 119.800 0.025 0.000 2.084 306 Q HA -0.232 4.110 4.340 0.005 0.000 0.202 306 Q C 2.073 178.108 176.000 0.059 0.000 0.978 306 Q CA 1.840 57.651 55.803 0.013 0.000 0.844 306 Q CB -0.368 28.392 28.738 0.037 0.000 0.898 306 Q HN 0.808 nan 8.270 nan 0.000 0.426 307 Y N 0.858 121.167 120.300 0.015 0.000 2.181 307 Y HA -0.216 4.337 4.550 0.005 0.000 0.288 307 Y C 2.090 178.043 175.900 0.088 0.000 1.146 307 Y CA 0.890 59.033 58.100 0.071 0.000 1.164 307 Y CB -0.305 38.198 38.460 0.071 0.000 0.982 307 Y HN -0.155 nan 8.280 nan 0.000 0.515 308 V N 0.681 120.558 119.914 -0.061 0.000 2.287 308 V HA -0.335 3.787 4.120 0.005 0.000 0.248 308 V C 2.219 178.139 176.094 -0.290 0.000 1.053 308 V CA 2.420 64.623 62.300 -0.163 0.000 1.027 308 V CB -0.586 31.186 31.823 -0.086 0.000 0.646 308 V HN 0.440 nan 8.190 nan 0.000 0.447 309 E N -1.068 118.874 120.200 -0.429 0.000 2.077 309 E HA -0.254 4.099 4.350 0.005 0.000 0.193 309 E C 2.123 178.615 176.600 -0.180 0.000 0.989 309 E CA 1.662 57.662 56.400 -0.667 0.000 0.800 309 E CB -0.275 28.945 29.700 -0.800 0.000 0.746 309 E HN 0.757 nan 8.360 nan 0.000 0.452 310 Y N 1.322 121.480 120.300 -0.236 0.000 2.114 310 Y HA -0.235 4.318 4.550 0.005 0.000 0.284 310 Y C 2.222 178.001 175.900 -0.202 0.000 1.143 310 Y CA 1.355 59.356 58.100 -0.164 0.000 1.135 310 Y CB -0.239 38.141 38.460 -0.135 0.000 0.980 310 Y HN -0.024 nan 8.280 nan 0.000 0.499 311 I N -0.250 120.068 120.570 -0.419 0.000 2.439 311 I HA -0.203 3.970 4.170 0.005 0.000 0.251 311 I C 2.173 178.134 176.117 -0.260 0.000 1.139 311 I CA 1.842 62.868 61.300 -0.456 0.000 1.438 311 I CB -0.776 36.915 38.000 -0.514 0.000 1.085 311 I HN 0.272 nan 8.210 nan 0.000 0.427 312 T N 0.933 115.406 114.554 -0.135 0.000 2.746 312 T HA -0.152 4.200 4.350 0.005 0.000 0.267 312 T C 1.771 176.436 174.700 -0.058 0.000 1.039 312 T CA 1.693 63.802 62.100 0.014 0.000 1.142 312 T CB -0.364 68.636 68.868 0.220 0.000 0.866 312 T HN 0.310 nan 8.240 nan 0.000 0.444 313 N N 0.985 119.661 118.700 -0.040 0.000 2.104 313 N HA 0.026 4.769 4.740 0.005 0.000 0.190 313 N C 1.801 177.198 175.510 -0.187 0.000 1.024 313 N CA 0.878 53.875 53.050 -0.089 0.000 0.853 313 N CB -0.451 38.016 38.487 -0.035 0.000 1.008 313 N HN 0.390 nan 8.380 nan 0.000 0.424 314 I N 0.614 121.023 120.570 -0.269 0.000 2.179 314 I HA -0.235 3.938 4.170 0.005 0.000 0.242 314 I C 2.053 178.044 176.117 -0.209 0.000 1.088 314 I CA 0.961 62.100 61.300 -0.267 0.000 1.357 314 I CB -0.052 37.729 38.000 -0.364 0.000 1.051 314 I HN 0.074 nan 8.210 nan 0.000 0.409 315 R N 0.328 120.709 120.500 -0.198 0.000 2.092 315 R HA -0.038 4.305 4.340 0.005 0.000 0.231 315 R C 2.118 178.252 176.300 -0.276 0.000 1.119 315 R CA 1.300 57.306 56.100 -0.157 0.000 0.970 315 R CB -0.709 29.572 30.300 -0.031 0.000 0.864 315 R HN 0.418 nan 8.270 nan 0.000 0.440 316 M N 0.550 119.899 119.600 -0.419 0.000 2.175 316 M HA -0.130 4.353 4.480 0.005 0.000 0.264 316 M C 2.340 178.450 176.300 -0.316 0.000 1.063 316 M CA 1.390 56.340 55.300 -0.584 0.000 1.119 316 M CB -0.291 31.952 32.600 -0.594 0.000 1.377 316 M HN 0.018 nan 8.290 nan 0.000 0.415 317 Q N 0.802 120.471 119.800 -0.218 0.000 2.124 317 Q HA -0.145 4.198 4.340 0.005 0.000 0.202 317 Q C 1.906 177.830 176.000 -0.128 0.000 0.977 317 Q CA 1.941 57.657 55.803 -0.145 0.000 0.850 317 Q CB -0.170 28.496 28.738 -0.120 0.000 0.901 317 Q HN 0.538 nan 8.270 nan 0.000 0.429 318 A N 0.274 123.012 122.820 -0.138 0.000 2.067 318 A HA -0.075 4.248 4.320 0.005 0.000 0.219 318 A C 1.728 179.249 177.584 -0.104 0.000 1.158 318 A CA 1.454 53.425 52.037 -0.111 0.000 0.661 318 A CB -0.212 18.728 19.000 -0.099 0.000 0.801 318 A HN 0.310 nan 8.150 nan 0.000 0.452 319 V N -4.822 115.023 119.914 -0.115 0.000 3.121 319 V HA 0.608 4.730 4.120 0.005 0.000 0.344 319 V C 1.029 177.087 176.094 -0.060 0.000 1.390 319 V CA 0.328 62.583 62.300 -0.075 0.000 1.177 319 V CB -0.763 31.035 31.823 -0.041 0.000 1.163 319 V HN 1.323 nan 8.190 nan 0.000 0.484 320 G N 0.829 109.584 108.800 -0.075 0.000 2.143 320 G HA2 -0.224 3.738 3.960 0.005 0.000 0.249 320 G HA3 -0.224 3.738 3.960 0.005 0.000 0.249 320 G C -0.143 174.731 174.900 -0.043 0.000 0.981 320 G CA 0.438 45.509 45.100 -0.048 0.000 0.665 320 G HN 0.586 nan 8.290 nan 0.000 0.528 321 L N 0.660 121.836 121.223 -0.079 0.000 2.379 321 L HA 0.468 4.811 4.340 0.005 0.000 0.269 321 L C 0.349 177.206 176.870 -0.022 0.000 1.084 321 L CA -1.217 53.599 54.840 -0.040 0.000 0.802 321 L CB 0.648 42.647 42.059 -0.100 0.000 1.175 321 L HN -0.027 nan 8.230 nan 0.000 0.448 322 D N 1.763 122.195 120.400 0.053 0.000 2.378 322 D HA 0.211 4.854 4.640 0.005 0.000 0.238 322 D C -0.169 176.192 176.300 0.101 0.000 1.180 322 D CA 0.129 54.165 54.000 0.059 0.000 0.895 322 D CB 0.858 41.675 40.800 0.028 0.000 1.192 322 D HN 0.214 nan 8.370 nan 0.000 0.438 323 L N 3.046 124.289 121.223 0.034 0.000 2.281 323 L HA 0.202 4.545 4.340 0.005 0.000 0.285 323 L C -1.140 175.705 176.870 -0.042 0.000 1.074 323 L CA -1.414 53.408 54.840 -0.030 0.000 0.817 323 L CB 1.001 43.046 42.059 -0.024 0.000 1.168 323 L HN 0.241 nan 8.230 nan 0.000 0.434 324 P HA 0.023 nan 4.420 nan 0.000 0.224 324 P C -0.050 176.963 177.300 -0.479 0.000 1.157 324 P CA 0.819 63.660 63.100 -0.432 0.000 0.799 324 P CB 0.274 31.412 31.700 -0.937 0.000 0.809 325 F N -0.308 119.638 119.950 -0.008 0.000 2.440 325 F HA 0.502 5.032 4.527 0.005 0.000 0.328 325 F C 1.116 176.924 175.800 0.014 0.000 1.070 325 F CA -1.405 56.598 58.000 0.004 0.000 1.011 325 F CB 0.063 39.059 39.000 -0.007 0.000 1.226 325 F HN -0.321 nan 8.300 nan 0.000 0.491 326 Q N 0.743 120.692 119.800 0.249 0.000 2.395 326 Q HA 0.156 4.499 4.340 0.005 0.000 0.271 326 Q C -0.409 175.673 176.000 0.136 0.000 1.026 326 Q CA 0.328 56.218 55.803 0.144 0.000 0.900 326 Q CB 0.530 29.338 28.738 0.117 0.000 1.266 326 Q HN 0.699 nan 8.270 nan 0.000 0.430 327 T N 4.959 119.572 114.554 0.097 0.000 2.919 327 T HA 0.474 4.827 4.350 0.005 0.000 0.302 327 T C -0.259 174.502 174.700 0.102 0.000 1.031 327 T CA -0.161 61.995 62.100 0.093 0.000 1.127 327 T CB 0.175 69.082 68.868 0.066 0.000 0.952 327 T HN 0.669 nan 8.240 nan 0.000 0.540 328 R N 0.093 120.677 120.500 0.140 0.000 2.734 328 R HA 0.669 5.012 4.340 0.005 0.000 0.271 328 R C -0.654 175.753 176.300 0.178 0.000 1.021 328 R CA -1.045 55.132 56.100 0.128 0.000 0.893 328 R CB 0.952 31.316 30.300 0.106 0.000 1.244 328 R HN 0.591 nan 8.270 nan 0.000 0.464 329 S N 0.527 116.273 115.700 0.076 0.000 2.645 329 S HA 0.173 4.645 4.470 0.005 0.000 0.266 329 S C 0.083 174.540 174.600 -0.240 0.000 1.258 329 S CA -0.876 57.339 58.200 0.025 0.000 0.990 329 S CB 0.702 63.900 63.200 -0.003 0.000 0.967 329 S HN 0.651 nan 8.310 nan 0.000 0.556 330 N N 2.448 120.841 118.700 -0.511 0.000 2.440 330 N HA 0.127 4.869 4.740 0.005 0.000 0.265 330 N C -1.222 174.016 175.510 -0.453 0.000 1.239 330 N CA -1.725 50.728 53.050 -0.995 0.000 0.909 330 N CB 0.667 38.766 38.487 -0.646 0.000 1.066 330 N HN 0.463 nan 8.380 nan 0.000 0.474 331 P HA 0.006 nan 4.420 nan 0.000 0.231 331 P C 0.285 177.501 177.300 -0.140 0.000 1.168 331 P CA 0.874 63.889 63.100 -0.141 0.000 0.779 331 P CB 0.046 31.722 31.700 -0.039 0.000 0.844 332 I N -3.760 116.622 120.570 -0.313 0.000 2.925 332 I HA 0.393 4.566 4.170 0.005 0.000 0.296 332 I C -2.039 173.619 176.117 -0.766 0.000 1.413 332 I CA -2.696 58.211 61.300 -0.656 0.000 0.932 332 I CB 1.450 38.847 38.000 -1.005 0.000 1.873 332 I HN -0.340 nan 8.210 nan 0.000 0.619 333 P HA -0.164 nan 4.420 nan 0.000 0.223 333 P C 1.424 178.664 177.300 -0.100 0.000 1.144 333 P CA 1.399 64.386 63.100 -0.187 0.000 0.783 333 P CB -0.213 31.450 31.700 -0.063 0.000 0.771 334 W N -0.315 121.011 121.300 0.043 0.000 2.468 334 W HA -0.016 4.647 4.660 0.005 0.000 0.262 334 W C 1.639 178.257 176.519 0.165 0.000 1.241 334 W CA -0.162 57.234 57.345 0.085 0.000 1.232 334 W CB -1.656 27.869 29.460 0.109 0.000 1.124 334 W HN -0.078 nan 8.180 nan 0.000 0.597 335 I N 2.253 122.690 120.570 -0.221 0.000 2.493 335 I HA -0.271 3.902 4.170 0.005 0.000 0.254 335 I C 1.727 177.910 176.117 0.110 0.000 1.160 335 I CA 1.403 62.691 61.300 -0.019 0.000 1.445 335 I CB -0.258 37.527 38.000 -0.359 0.000 1.086 335 I HN 0.007 nan 8.210 nan 0.000 0.433 336 N N -0.215 118.503 118.700 0.030 0.000 2.272 336 N HA -0.181 4.561 4.740 0.005 0.000 0.185 336 N C 1.492 176.955 175.510 -0.079 0.000 1.014 336 N CA 1.663 54.720 53.050 0.012 0.000 0.870 336 N CB -0.058 38.434 38.487 0.009 0.000 0.975 336 N HN 0.308 nan 8.380 nan 0.000 0.433 337 T N -0.305 114.157 114.554 -0.152 0.000 2.759 337 T HA -0.153 4.200 4.350 0.005 0.000 0.269 337 T C 0.951 175.229 174.700 -0.704 0.000 1.042 337 T CA 1.258 63.082 62.100 -0.460 0.000 1.140 337 T CB -0.252 68.223 68.868 -0.655 0.000 0.864 337 T HN 0.472 nan 8.240 nan 0.000 0.455 338 W N 0.730 121.830 121.300 -0.333 0.000 2.942 338 W HA 0.436 5.098 4.660 0.004 0.000 0.263 338 W C 0.723 176.936 176.519 -0.509 0.000 1.296 338 W CA -0.551 56.385 57.345 -0.682 0.000 1.504 338 W CB -0.143 28.302 29.460 -1.692 0.000 1.096 338 W HN 0.136 nan 8.180 nan 0.000 0.639 339 L N 0.000 121.169 121.223 -0.091 0.000 2.949 339 L HA 0.000 4.343 4.340 0.005 0.000 0.249 339 L CA 0.000 54.855 54.840 0.025 0.000 0.813 339 L CB 0.000 42.175 42.059 0.194 0.000 0.961 339 L HN 0.000 nan 8.230 nan 0.000 0.502