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 1kb9_1_C DATA FIRST_RESID 1 DATA SEQUENCE MAFRKSNVYL SLVNSYIIDS PQPSSINYWW NMGSLLGLCL VIQIVTGIFM DATA SEQUENCE AMHYSSNIEL AFSSVEHIMR DVHNGYILRY LHANGASFFF MVMFMHMAKG DATA SEQUENCE LYYGSYRSPR VTLWNVGVII FTLTIATAFL GYCCVYGQMS HWGATVITNL DATA SEQUENCE FSAIPFVGND IVSWLWGGFS VSNPTIQRFF ALHYLVPFII AAMVIMHLMA DATA SEQUENCE LHIHGSSNPL GITGNLDRIP MHSYFIFKDL VTVFLFMLIL ALFVFYSPNT DATA SEQUENCE LGHPDNYIPG NPLVTPASIV PEWYLLPFYA ILRSIPDKLL GVITMFAAIL DATA SEQUENCE VLLVLPFTDR SVVRGNTFKV LSKFFFFIFV FNFVLLGQIG ACHVEVPYVL DATA SEQUENCE MGQIATFIYF AYFLIIVPVI STIENVLFYI GRVNK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.343 176.300 0.071 0.000 1.140 1 M CA 0.000 55.328 55.300 0.047 0.000 0.988 1 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2 A N 0.925 123.787 122.820 0.071 0.000 2.520 2 A HA 0.332 4.650 4.320 -0.004 0.000 0.235 2 A C 0.409 178.077 177.584 0.140 0.000 1.065 2 A CA -0.069 52.029 52.037 0.102 0.000 0.764 2 A CB -0.196 18.853 19.000 0.081 0.000 1.002 2 A HN 0.919 nan 8.150 nan 0.000 0.502 3 F N 2.088 122.046 119.950 0.014 0.000 2.161 3 F HA -0.251 4.273 4.527 -0.004 0.000 0.300 3 F C 2.555 178.364 175.800 0.014 0.000 1.089 3 F CA 2.143 60.150 58.000 0.012 0.000 1.282 3 F CB 0.062 39.070 39.000 0.013 0.000 1.010 3 F HN 0.814 nan 8.300 nan 0.000 0.485 4 R N 0.285 120.767 120.500 -0.030 0.000 2.200 4 R HA -0.177 4.161 4.340 -0.004 0.000 0.234 4 R C 1.635 177.861 176.300 -0.123 0.000 1.127 4 R CA 1.801 57.834 56.100 -0.112 0.000 0.989 4 R CB -0.458 29.837 30.300 -0.008 0.000 0.869 4 R HN 0.240 nan 8.270 nan 0.000 0.459 5 K N 0.516 120.869 120.400 -0.078 0.000 2.276 5 K HA 0.054 4.371 4.320 -0.004 0.000 0.198 5 K C 2.181 178.729 176.600 -0.087 0.000 1.052 5 K CA 0.985 57.238 56.287 -0.056 0.000 0.984 5 K CB 0.506 33.002 32.500 -0.007 0.000 0.836 5 K HN 0.303 nan 8.250 nan 0.000 0.490 6 S N 0.437 116.074 115.700 -0.104 0.000 2.406 6 S HA -0.037 4.431 4.470 -0.004 0.000 0.224 6 S C 0.905 175.395 174.600 -0.183 0.000 1.030 6 S CA 0.023 58.171 58.200 -0.087 0.000 0.958 6 S CB -0.463 62.751 63.200 0.025 0.000 0.811 6 S HN 0.224 nan 8.310 nan 0.000 0.489 7 N N 1.364 119.814 118.700 -0.416 0.000 2.492 7 N HA 0.000 4.738 4.740 -0.004 0.000 0.262 7 N C 1.166 176.476 175.510 -0.332 0.000 1.202 7 N CA 0.236 53.003 53.050 -0.471 0.000 0.926 7 N CB 1.465 39.406 38.487 -0.911 0.000 1.078 7 N HN 0.142 nan 8.380 nan 0.000 0.454 8 V N 5.445 125.142 119.914 -0.361 0.000 2.392 8 V HA -0.256 3.861 4.120 -0.004 0.000 0.249 8 V C 1.140 177.015 176.094 -0.364 0.000 1.059 8 V CA 1.749 63.805 62.300 -0.407 0.000 1.051 8 V CB -0.636 30.851 31.823 -0.560 0.000 0.658 8 V HN 0.732 nan 8.190 nan 0.000 0.455 9 Y N -0.835 119.408 120.300 -0.095 0.000 2.269 9 Y HA 0.075 4.623 4.550 -0.004 0.000 0.294 9 Y C 2.345 178.186 175.900 -0.099 0.000 1.120 9 Y CA 0.981 59.032 58.100 -0.082 0.000 1.159 9 Y CB -0.116 38.307 38.460 -0.062 0.000 1.024 9 Y HN 0.132 nan 8.280 nan 0.000 0.532 10 L N 0.064 121.271 121.223 -0.026 0.000 2.131 10 L HA -0.206 4.132 4.340 -0.004 0.000 0.210 10 L C 2.571 179.399 176.870 -0.070 0.000 1.092 10 L CA 1.495 56.287 54.840 -0.080 0.000 0.759 10 L CB -0.683 41.251 42.059 -0.209 0.000 0.903 10 L HN 0.335 nan 8.230 nan 0.000 0.435 11 S N -0.338 115.306 115.700 -0.093 0.000 2.399 11 S HA -0.168 4.299 4.470 -0.004 0.000 0.231 11 S C 1.975 176.587 174.600 0.020 0.000 1.022 11 S CA 0.651 58.823 58.200 -0.048 0.000 0.983 11 S CB -0.422 62.739 63.200 -0.065 0.000 0.803 11 S HN 0.234 nan 8.310 nan 0.000 0.480 12 L N 1.502 122.744 121.223 0.031 0.000 2.017 12 L HA 0.010 4.348 4.340 -0.004 0.000 0.208 12 L C 2.730 179.672 176.870 0.119 0.000 1.073 12 L CA 1.361 56.250 54.840 0.082 0.000 0.745 12 L CB -1.397 40.670 42.059 0.013 0.000 0.894 12 L HN 0.291 nan 8.230 nan 0.000 0.432 13 V N 0.135 120.080 119.914 0.052 0.000 2.343 13 V HA -0.302 3.816 4.120 -0.004 0.000 0.247 13 V C 2.424 178.568 176.094 0.085 0.000 1.051 13 V CA 1.897 64.228 62.300 0.052 0.000 1.036 13 V CB -0.734 31.097 31.823 0.013 0.000 0.654 13 V HN 0.575 nan 8.190 nan 0.000 0.451 14 N N 0.653 119.390 118.700 0.061 0.000 2.106 14 N HA -0.182 4.555 4.740 -0.004 0.000 0.188 14 N C 2.072 177.641 175.510 0.099 0.000 1.029 14 N CA 1.951 55.039 53.050 0.063 0.000 0.848 14 N CB -0.002 38.503 38.487 0.030 0.000 1.007 14 N HN 0.602 nan 8.380 nan 0.000 0.423 15 S N -0.992 114.777 115.700 0.114 0.000 2.423 15 S HA -0.084 4.384 4.470 -0.004 0.000 0.231 15 S C 1.638 176.308 174.600 0.116 0.000 1.014 15 S CA 0.583 58.853 58.200 0.117 0.000 0.965 15 S CB -0.524 62.731 63.200 0.092 0.000 0.785 15 S HN 0.417 nan 8.310 nan 0.000 0.495 16 Y N 0.365 120.696 120.300 0.052 0.000 2.503 16 Y HA 0.487 5.035 4.550 -0.004 0.000 0.277 16 Y C 1.822 177.765 175.900 0.073 0.000 1.102 16 Y CA 0.193 58.329 58.100 0.061 0.000 1.261 16 Y CB 0.216 38.661 38.460 -0.025 0.000 1.096 16 Y HN 0.250 nan 8.280 nan 0.000 0.546 17 I N -1.913 118.780 120.570 0.204 0.000 4.592 17 I HA 0.049 4.217 4.170 -0.004 0.000 0.329 17 I C 1.103 177.308 176.117 0.147 0.000 1.309 17 I CA 0.307 61.697 61.300 0.150 0.000 1.243 17 I CB 0.590 38.650 38.000 0.100 0.000 1.241 17 I HN 0.021 nan 8.210 nan 0.000 0.434 18 I N 0.296 120.948 120.570 0.136 0.000 3.196 18 I HA 0.048 4.216 4.170 -0.004 0.000 0.248 18 I C 1.077 177.306 176.117 0.187 0.000 1.105 18 I CA 0.639 62.038 61.300 0.163 0.000 1.482 18 I CB 0.073 38.121 38.000 0.082 0.000 1.400 18 I HN -0.030 nan 8.210 nan 0.000 0.464 19 D N 0.808 121.287 120.400 0.133 0.000 2.339 19 D HA 0.033 4.670 4.640 -0.004 0.000 0.217 19 D C 0.816 177.167 176.300 0.085 0.000 1.050 19 D CA 0.307 54.374 54.000 0.112 0.000 0.856 19 D CB 0.143 40.992 40.800 0.081 0.000 0.922 19 D HN -0.036 nan 8.370 nan 0.000 0.518 20 S N 2.099 117.850 115.700 0.085 0.000 2.629 20 S HA 0.025 4.493 4.470 -0.004 0.000 0.302 20 S C -2.504 172.106 174.600 0.016 0.000 1.244 20 S CA -0.997 57.221 58.200 0.030 0.000 1.098 20 S CB 0.402 63.628 63.200 0.042 0.000 0.858 20 S HN -0.128 nan 8.310 nan 0.000 0.502 21 P HA 0.205 nan 4.420 nan 0.000 0.275 21 P C -0.764 176.490 177.300 -0.078 0.000 1.276 21 P CA -0.197 62.883 63.100 -0.032 0.000 0.782 21 P CB 0.513 32.180 31.700 -0.055 0.000 0.851 22 Q N 4.501 124.259 119.800 -0.070 0.000 2.266 22 Q HA 0.431 4.769 4.340 -0.004 0.000 0.261 22 Q C -2.440 173.462 176.000 -0.163 0.000 0.985 22 Q CA -2.641 53.035 55.803 -0.211 0.000 0.873 22 Q CB 0.634 29.071 28.738 -0.502 0.000 1.306 22 Q HN 0.266 nan 8.270 nan 0.000 0.447 23 P HA -0.022 nan 4.420 nan 0.000 0.271 23 P C 0.618 177.833 177.300 -0.142 0.000 1.220 23 P CA 0.260 63.246 63.100 -0.191 0.000 0.768 23 P CB 0.646 32.186 31.700 -0.267 0.000 0.848 24 S N 1.678 117.331 115.700 -0.078 0.000 2.419 24 S HA -0.181 4.287 4.470 -0.004 0.000 0.235 24 S C 1.505 176.079 174.600 -0.044 0.000 1.019 24 S CA 1.633 59.812 58.200 -0.035 0.000 0.982 24 S CB -1.123 62.026 63.200 -0.086 0.000 0.789 24 S HN 0.498 nan 8.310 nan 0.000 0.490 25 S N 1.701 117.328 115.700 -0.122 0.000 2.556 25 S HA 0.311 4.779 4.470 -0.004 0.000 0.216 25 S C 0.733 175.175 174.600 -0.262 0.000 0.970 25 S CA -0.621 57.490 58.200 -0.148 0.000 0.912 25 S CB -1.061 62.061 63.200 -0.130 0.000 0.790 25 S HN 0.729 nan 8.310 nan 0.000 0.504 26 I N 2.022 122.354 120.570 -0.398 0.000 2.775 26 I HA 0.259 4.427 4.170 -0.004 0.000 0.290 26 I C 0.171 176.132 176.117 -0.260 0.000 1.203 26 I CA -0.593 60.275 61.300 -0.720 0.000 1.433 26 I CB -0.020 37.354 38.000 -1.043 0.000 1.354 26 I HN 0.182 nan 8.210 nan 0.000 0.579 27 N N 3.980 122.614 118.700 -0.110 0.000 2.538 27 N HA 0.181 4.918 4.740 -0.004 0.000 0.292 27 N C 0.257 175.925 175.510 0.263 0.000 1.262 27 N CA -0.494 52.641 53.050 0.140 0.000 0.976 27 N CB 0.018 38.682 38.487 0.294 0.000 1.161 27 N HN 0.592 nan 8.380 nan 0.000 0.598 28 Y N -1.565 118.843 120.300 0.180 0.000 2.556 28 Y HA -0.083 4.465 4.550 -0.004 0.000 0.290 28 Y C 1.172 177.106 175.900 0.057 0.000 1.149 28 Y CA 0.883 59.029 58.100 0.076 0.000 1.329 28 Y CB -0.397 38.014 38.460 -0.080 0.000 0.975 28 Y HN 0.551 nan 8.280 nan 0.000 0.561 29 W N -2.017 119.554 121.300 0.452 0.000 2.525 29 W HA -0.152 4.505 4.660 -0.004 0.000 0.259 29 W C 1.615 178.260 176.519 0.209 0.000 1.253 29 W CA 0.286 57.813 57.345 0.303 0.000 1.262 29 W CB -0.366 29.246 29.460 0.253 0.000 1.122 29 W HN 0.118 nan 8.180 nan 0.000 0.607 30 W N 0.216 121.674 121.300 0.263 0.000 3.256 30 W HA -0.009 4.649 4.660 -0.004 0.000 0.269 30 W C 0.652 177.260 176.519 0.147 0.000 1.310 30 W CA 0.172 57.619 57.345 0.170 0.000 1.673 30 W CB -0.370 29.112 29.460 0.037 0.000 1.115 30 W HN -0.062 nan 8.180 nan 0.000 0.686 31 N N -0.243 118.652 118.700 0.325 0.000 2.422 31 N HA -0.069 4.669 4.740 -0.004 0.000 0.181 31 N C 1.828 177.421 175.510 0.138 0.000 1.080 31 N CA 0.675 53.858 53.050 0.222 0.000 0.893 31 N CB -0.251 38.384 38.487 0.247 0.000 0.973 31 N HN -0.072 nan 8.380 nan 0.000 0.456 32 M N -0.302 119.397 119.600 0.165 0.000 2.159 32 M HA 0.046 4.524 4.480 -0.004 0.000 0.263 32 M C 2.142 178.383 176.300 -0.098 0.000 1.063 32 M CA 1.073 56.427 55.300 0.090 0.000 1.110 32 M CB -1.547 31.195 32.600 0.235 0.000 1.374 32 M HN 0.165 nan 8.290 nan 0.000 0.411 33 G N 0.694 109.424 108.800 -0.117 0.000 2.440 33 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.218 33 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.218 33 G C 1.726 176.550 174.900 -0.127 0.000 1.154 33 G CA 1.665 46.629 45.100 -0.227 0.000 0.767 33 G HN 0.596 nan 8.290 nan 0.000 0.552 34 S N 0.395 116.058 115.700 -0.062 0.000 2.383 34 S HA -0.005 4.462 4.470 -0.004 0.000 0.227 34 S C 2.234 176.730 174.600 -0.173 0.000 1.026 34 S CA 1.067 59.218 58.200 -0.081 0.000 0.981 34 S CB -0.338 62.839 63.200 -0.039 0.000 0.818 34 S HN 0.087 nan 8.310 nan 0.000 0.472 35 L N 1.305 122.406 121.223 -0.203 0.000 2.131 35 L HA 0.145 4.483 4.340 -0.004 0.000 0.210 35 L C 2.365 178.999 176.870 -0.394 0.000 1.092 35 L CA 1.269 55.887 54.840 -0.370 0.000 0.759 35 L CB -0.802 41.072 42.059 -0.308 0.000 0.903 35 L HN 0.357 nan 8.230 nan 0.000 0.435 36 L N -1.756 119.312 121.223 -0.259 0.000 2.109 36 L HA -0.074 4.263 4.340 -0.004 0.000 0.207 36 L C 2.438 179.145 176.870 -0.272 0.000 1.086 36 L CA 1.079 55.794 54.840 -0.209 0.000 0.760 36 L CB -1.038 40.946 42.059 -0.126 0.000 0.910 36 L HN 0.370 nan 8.230 nan 0.000 0.437 37 G N -0.182 108.488 108.800 -0.216 0.000 2.402 37 G HA2 -0.207 3.751 3.960 -0.004 0.000 0.216 37 G HA3 -0.207 3.751 3.960 -0.004 0.000 0.216 37 G C 1.602 176.351 174.900 -0.252 0.000 1.162 37 G CA 0.201 45.188 45.100 -0.188 0.000 0.777 37 G HN 0.201 nan 8.290 nan 0.000 0.539 38 L N 0.320 121.370 121.223 -0.289 0.000 2.046 38 L HA -0.120 4.218 4.340 -0.004 0.000 0.208 38 L C 2.837 179.496 176.870 -0.352 0.000 1.077 38 L CA 1.456 56.118 54.840 -0.296 0.000 0.747 38 L CB -0.462 41.383 42.059 -0.355 0.000 0.896 38 L HN 0.279 nan 8.230 nan 0.000 0.432 39 C N -0.474 118.520 119.300 -0.511 0.000 2.429 39 C HA -0.189 4.269 4.460 -0.004 0.000 0.277 39 C C 2.660 177.174 174.990 -0.794 0.000 1.262 39 C CA 0.625 59.246 59.018 -0.661 0.000 1.733 39 C CB -0.882 26.246 27.740 -1.019 0.000 2.010 39 C HN 0.571 nan 8.230 nan 0.000 0.483 40 L N 0.745 121.506 121.223 -0.770 0.000 2.046 40 L HA -0.096 4.242 4.340 -0.004 0.000 0.208 40 L C 2.488 179.178 176.870 -0.300 0.000 1.077 40 L CA 1.887 56.428 54.840 -0.500 0.000 0.747 40 L CB -0.700 41.197 42.059 -0.271 0.000 0.896 40 L HN 0.198 nan 8.230 nan 0.000 0.432 41 V N -0.272 119.497 119.914 -0.242 0.000 2.295 41 V HA -0.316 3.802 4.120 -0.004 0.000 0.246 41 V C 2.494 178.519 176.094 -0.115 0.000 1.049 41 V CA 2.194 64.404 62.300 -0.149 0.000 1.024 41 V CB -0.481 31.273 31.823 -0.116 0.000 0.648 41 V HN 0.411 nan 8.190 nan 0.000 0.447 42 I N -0.262 120.231 120.570 -0.129 0.000 2.264 42 I HA -0.278 3.890 4.170 -0.004 0.000 0.248 42 I C 2.720 178.822 176.117 -0.025 0.000 1.111 42 I CA 1.308 62.571 61.300 -0.061 0.000 1.382 42 I CB -0.359 37.615 38.000 -0.043 0.000 1.060 42 I HN 0.353 nan 8.210 nan 0.000 0.418 43 Q N 0.274 120.016 119.800 -0.097 0.000 2.079 43 Q HA -0.083 4.255 4.340 -0.004 0.000 0.200 43 Q C 2.322 178.358 176.000 0.060 0.000 0.974 43 Q CA 1.528 57.318 55.803 -0.022 0.000 0.840 43 Q CB -0.216 28.440 28.738 -0.137 0.000 0.898 43 Q HN 0.566 nan 8.270 nan 0.000 0.430 44 I N -0.100 120.423 120.570 -0.077 0.000 2.202 44 I HA -0.218 3.950 4.170 -0.004 0.000 0.242 44 I C 2.259 178.350 176.117 -0.043 0.000 1.091 44 I CA 0.735 61.953 61.300 -0.135 0.000 1.368 44 I CB -0.287 37.579 38.000 -0.224 0.000 1.058 44 I HN -0.028 nan 8.210 nan 0.000 0.410 45 V N 1.120 121.049 119.914 0.024 0.000 2.261 45 V HA -0.298 3.819 4.120 -0.004 0.000 0.246 45 V C 2.722 178.944 176.094 0.213 0.000 1.047 45 V CA 2.642 65.025 62.300 0.137 0.000 1.015 45 V CB -1.300 30.597 31.823 0.123 0.000 0.642 45 V HN 0.626 nan 8.190 nan 0.000 0.446 46 T N -1.334 113.298 114.554 0.130 0.000 2.833 46 T HA -0.087 4.260 4.350 -0.004 0.000 0.269 46 T C 1.919 176.596 174.700 -0.038 0.000 1.054 46 T CA 1.473 63.631 62.100 0.096 0.000 1.135 46 T CB -0.744 68.195 68.868 0.120 0.000 0.869 46 T HN 0.495 nan 8.240 nan 0.000 0.466 47 G N 1.188 109.907 108.800 -0.134 0.000 2.403 47 G HA2 0.044 4.001 3.960 -0.004 0.000 0.216 47 G HA3 0.044 4.001 3.960 -0.004 0.000 0.216 47 G C 1.527 176.292 174.900 -0.225 0.000 1.154 47 G CA 0.465 45.349 45.100 -0.360 0.000 0.784 47 G HN 0.551 nan 8.290 nan 0.000 0.538 48 I N -0.396 120.080 120.570 -0.157 0.000 2.252 48 I HA -0.067 4.100 4.170 -0.004 0.000 0.245 48 I C 2.360 178.403 176.117 -0.123 0.000 1.102 48 I CA 0.806 62.004 61.300 -0.170 0.000 1.385 48 I CB -0.209 37.702 38.000 -0.148 0.000 1.064 48 I HN 0.073 nan 8.210 nan 0.000 0.414 49 F N 0.245 120.171 119.950 -0.041 0.000 2.234 49 F HA -0.178 4.347 4.527 -0.004 0.000 0.299 49 F C 2.532 178.357 175.800 0.042 0.000 1.087 49 F CA 1.335 59.337 58.000 0.003 0.000 1.340 49 F CB -0.331 38.674 39.000 0.009 0.000 1.031 49 F HN -0.027 nan 8.300 nan 0.000 0.500 50 M N -0.875 118.810 119.600 0.142 0.000 2.236 50 M HA -0.090 4.387 4.480 -0.004 0.000 0.266 50 M C 2.497 178.861 176.300 0.106 0.000 1.070 50 M CA 1.240 56.604 55.300 0.106 0.000 1.137 50 M CB -0.544 32.019 32.600 -0.062 0.000 1.378 50 M HN 0.156 nan 8.290 nan 0.000 0.426 51 A N 0.416 123.268 122.820 0.053 0.000 2.024 51 A HA -0.180 4.137 4.320 -0.004 0.000 0.220 51 A C 2.056 179.714 177.584 0.123 0.000 1.164 51 A CA 1.496 53.623 52.037 0.151 0.000 0.643 51 A CB -0.692 18.450 19.000 0.238 0.000 0.806 51 A HN 0.487 nan 8.150 nan 0.000 0.451 52 M N -1.264 118.335 119.600 -0.001 0.000 2.358 52 M HA -0.103 4.375 4.480 -0.004 0.000 0.264 52 M C 0.985 177.103 176.300 -0.302 0.000 1.064 52 M CA 1.069 56.260 55.300 -0.182 0.000 1.093 52 M CB -0.219 32.183 32.600 -0.329 0.000 1.401 52 M HN 0.481 nan 8.290 nan 0.000 0.440 53 H N -2.910 116.219 119.070 0.099 0.000 2.784 53 H HA 0.183 4.736 4.556 -0.005 0.000 0.273 53 H C -0.787 174.618 175.328 0.129 0.000 1.112 53 H CA -0.166 55.956 56.048 0.124 0.000 1.162 53 H CB 0.266 30.093 29.762 0.109 0.000 1.586 53 H HN 0.243 nan 8.280 nan 0.000 0.548 54 Y N 1.631 121.941 120.300 0.016 0.000 2.334 54 Y HA 0.402 4.950 4.550 -0.002 0.000 0.328 54 Y C -0.373 175.412 175.900 -0.192 0.000 1.130 54 Y CA -0.582 57.450 58.100 -0.113 0.000 1.163 54 Y CB 1.274 39.591 38.460 -0.238 0.000 1.207 54 Y HN -0.207 nan 8.280 nan 0.000 0.471 55 S N 2.955 118.067 115.700 -0.980 0.000 2.498 55 S HA 0.154 4.622 4.470 -0.004 0.000 0.317 55 S C 0.451 174.357 174.600 -1.157 0.000 1.090 55 S CA -0.343 57.398 58.200 -0.765 0.000 1.089 55 S CB 1.306 64.251 63.200 -0.424 0.000 0.997 55 S HN 0.796 nan 8.310 nan 0.000 0.470 56 S N 2.512 117.787 115.700 -0.708 0.000 2.527 56 S HA 0.026 4.494 4.470 -0.004 0.000 0.222 56 S C 0.370 174.833 174.600 -0.229 0.000 0.985 56 S CA -0.037 57.940 58.200 -0.372 0.000 0.921 56 S CB -0.455 62.762 63.200 0.028 0.000 0.772 56 S HN 0.645 nan 8.310 nan 0.000 0.529 57 N N 1.667 120.224 118.700 -0.238 0.000 2.412 57 N HA 0.165 4.903 4.740 -0.004 0.000 0.254 57 N C 0.759 176.135 175.510 -0.224 0.000 1.232 57 N CA 0.150 53.085 53.050 -0.192 0.000 0.880 57 N CB 0.316 38.705 38.487 -0.164 0.000 1.076 57 N HN 0.241 nan 8.380 nan 0.000 0.458 58 I N 1.432 121.846 120.570 -0.260 0.000 2.530 58 I HA -0.282 3.886 4.170 -0.004 0.000 0.257 58 I C 0.964 176.931 176.117 -0.251 0.000 1.179 58 I CA 1.491 62.558 61.300 -0.389 0.000 1.440 58 I CB 0.150 37.854 38.000 -0.492 0.000 1.087 58 I HN 0.569 nan 8.210 nan 0.000 0.440 59 E N 0.115 120.219 120.200 -0.161 0.000 2.299 59 E HA -0.031 4.317 4.350 -0.004 0.000 0.193 59 E C 1.604 178.168 176.600 -0.059 0.000 0.998 59 E CA 0.816 57.163 56.400 -0.089 0.000 0.851 59 E CB 0.090 29.741 29.700 -0.082 0.000 0.795 59 E HN 0.488 nan 8.360 nan 0.000 0.492 60 L N -0.867 120.296 121.223 -0.100 0.000 2.781 60 L HA 0.395 4.733 4.340 -0.004 0.000 0.245 60 L C 2.021 178.818 176.870 -0.121 0.000 1.118 60 L CA 0.225 55.003 54.840 -0.103 0.000 0.918 60 L CB 0.053 42.018 42.059 -0.157 0.000 1.246 60 L HN 0.054 nan 8.230 nan 0.000 0.526 61 A N 0.995 123.734 122.820 -0.134 0.000 1.873 61 A HA -0.287 4.031 4.320 -0.004 0.000 0.218 61 A C 2.135 179.763 177.584 0.073 0.000 1.193 61 A CA 1.953 53.912 52.037 -0.131 0.000 0.629 61 A CB -0.850 18.145 19.000 -0.008 0.000 0.826 61 A HN 0.388 nan 8.150 nan 0.000 0.447 62 F N 1.068 121.055 119.950 0.061 0.000 2.102 62 F HA -0.155 4.369 4.527 -0.004 0.000 0.298 62 F C 2.632 178.462 175.800 0.051 0.000 1.105 62 F CA 2.008 60.055 58.000 0.078 0.000 1.239 62 F CB -0.156 38.898 39.000 0.091 0.000 0.991 62 F HN 0.200 nan 8.300 nan 0.000 0.474 63 S N -0.566 115.272 115.700 0.231 0.000 2.402 63 S HA -0.181 4.287 4.470 -0.004 0.000 0.229 63 S C 2.212 176.832 174.600 0.034 0.000 1.021 63 S CA 1.166 59.444 58.200 0.129 0.000 0.974 63 S CB -0.587 62.676 63.200 0.105 0.000 0.800 63 S HN 0.604 nan 8.310 nan 0.000 0.484 64 S N 1.263 116.953 115.700 -0.016 0.000 2.402 64 S HA -0.029 4.438 4.470 -0.004 0.000 0.229 64 S C 1.785 176.429 174.600 0.072 0.000 1.021 64 S CA 0.933 59.129 58.200 -0.005 0.000 0.974 64 S CB -0.465 62.631 63.200 -0.174 0.000 0.800 64 S HN 0.289 nan 8.310 nan 0.000 0.484 65 V N 1.757 121.672 119.914 0.002 0.000 2.591 65 V HA -0.001 4.116 4.120 -0.004 0.000 0.249 65 V C 2.912 178.942 176.094 -0.106 0.000 1.053 65 V CA 1.523 63.795 62.300 -0.047 0.000 1.068 65 V CB -0.648 31.096 31.823 -0.132 0.000 0.689 65 V HN 0.410 nan 8.190 nan 0.000 0.462 66 E N 0.053 120.177 120.200 -0.127 0.000 2.150 66 E HA -0.231 4.116 4.350 -0.004 0.000 0.193 66 E C 2.131 178.732 176.600 0.001 0.000 0.985 66 E CA 1.503 57.863 56.400 -0.067 0.000 0.814 66 E CB -0.313 29.379 29.700 -0.013 0.000 0.752 66 E HN 0.822 nan 8.360 nan 0.000 0.466 67 H N 0.488 119.519 119.070 -0.065 0.000 2.387 67 H HA 0.007 4.561 4.556 -0.003 0.000 0.299 67 H C 2.030 177.297 175.328 -0.101 0.000 1.090 67 H CA 1.498 57.507 56.048 -0.066 0.000 1.332 67 H CB -0.225 29.507 29.762 -0.051 0.000 1.386 67 H HN 0.071 nan 8.280 nan 0.000 0.516 68 I N -0.311 120.135 120.570 -0.207 0.000 2.315 68 I HA -0.228 3.939 4.170 -0.004 0.000 0.248 68 I C 1.946 177.920 176.117 -0.238 0.000 1.117 68 I CA 0.805 61.928 61.300 -0.295 0.000 1.404 68 I CB -0.156 37.762 38.000 -0.136 0.000 1.071 68 I HN 0.334 nan 8.210 nan 0.000 0.419 69 M N 0.020 119.527 119.600 -0.156 0.000 2.175 69 M HA -0.125 4.353 4.480 -0.004 0.000 0.264 69 M C 2.287 178.548 176.300 -0.064 0.000 1.063 69 M CA 1.813 57.050 55.300 -0.105 0.000 1.119 69 M CB -0.938 31.607 32.600 -0.091 0.000 1.377 69 M HN 0.207 nan 8.290 nan 0.000 0.415 70 R N -0.484 119.961 120.500 -0.091 0.000 2.121 70 R HA 0.014 4.351 4.340 -0.004 0.000 0.206 70 R C 1.498 177.733 176.300 -0.108 0.000 1.094 70 R CA 0.813 56.872 56.100 -0.068 0.000 1.055 70 R CB 0.120 30.403 30.300 -0.029 0.000 0.964 70 R HN 0.305 nan 8.270 nan 0.000 0.473 71 D N 0.229 120.503 120.400 -0.211 0.000 2.338 71 D HA 0.032 4.669 4.640 -0.004 0.000 0.208 71 D C 0.261 176.275 176.300 -0.477 0.000 0.997 71 D CA 0.402 54.235 54.000 -0.277 0.000 0.880 71 D CB 0.370 41.062 40.800 -0.180 0.000 0.980 71 D HN -0.089 nan 8.370 nan 0.000 0.509 72 V N 3.407 122.977 119.914 -0.573 0.000 2.508 72 V HA -0.017 4.101 4.120 -0.004 0.000 0.281 72 V C 0.349 176.200 176.094 -0.405 0.000 1.041 72 V CA -0.388 61.542 62.300 -0.617 0.000 1.016 72 V CB 0.551 31.928 31.823 -0.744 0.000 0.984 72 V HN 0.198 nan 8.190 nan 0.000 0.478 73 H N 6.994 125.984 119.070 -0.133 0.000 3.091 73 H HA 0.079 4.632 4.556 -0.004 0.000 0.289 73 H C 1.064 176.331 175.328 -0.101 0.000 0.995 73 H CA 0.452 56.462 56.048 -0.065 0.000 1.461 73 H CB -0.025 29.720 29.762 -0.030 0.000 1.510 73 H HN 0.775 nan 8.280 nan 0.000 0.546 74 N N 1.716 120.416 118.700 0.000 0.000 2.878 74 N HA -0.156 4.581 4.740 -0.004 0.000 0.247 74 N C 1.593 176.888 175.510 -0.359 0.000 1.021 74 N CA 0.883 53.794 53.050 -0.232 0.000 0.873 74 N CB -1.354 37.036 38.487 -0.161 0.000 1.128 74 N HN 0.806 nan 8.380 nan 0.000 0.571 75 G N 0.561 109.220 108.800 -0.235 0.000 2.440 75 G HA2 -0.285 3.672 3.960 -0.004 0.000 0.218 75 G HA3 -0.285 3.672 3.960 -0.004 0.000 0.218 75 G C 1.238 175.986 174.900 -0.253 0.000 1.154 75 G CA 1.406 46.363 45.100 -0.238 0.000 0.767 75 G HN 0.668 nan 8.290 nan 0.000 0.552 76 Y N 0.057 120.238 120.300 -0.198 0.000 2.274 76 Y HA 0.120 4.668 4.550 -0.004 0.000 0.290 76 Y C 2.369 178.128 175.900 -0.234 0.000 1.145 76 Y CA 0.646 58.567 58.100 -0.298 0.000 1.203 76 Y CB -0.454 37.888 38.460 -0.196 0.000 0.984 76 Y HN 0.190 nan 8.280 nan 0.000 0.533 77 I N 0.405 120.451 120.570 -0.873 0.000 2.252 77 I HA -0.241 3.927 4.170 -0.004 0.000 0.245 77 I C 2.342 178.290 176.117 -0.282 0.000 1.102 77 I CA 1.148 62.106 61.300 -0.570 0.000 1.385 77 I CB -0.299 37.347 38.000 -0.590 0.000 1.064 77 I HN 0.292 nan 8.210 nan 0.000 0.414 78 L N -0.009 121.059 121.223 -0.259 0.000 2.027 78 L HA -0.191 4.147 4.340 -0.004 0.000 0.206 78 L C 2.800 179.626 176.870 -0.073 0.000 1.074 78 L CA 1.121 55.877 54.840 -0.139 0.000 0.745 78 L CB -0.692 41.295 42.059 -0.121 0.000 0.898 78 L HN 0.229 nan 8.230 nan 0.000 0.433 79 R N -0.206 120.216 120.500 -0.130 0.000 2.066 79 R HA -0.180 4.157 4.340 -0.004 0.000 0.232 79 R C 2.361 178.678 176.300 0.029 0.000 1.131 79 R CA 1.716 57.763 56.100 -0.090 0.000 0.955 79 R CB -0.460 29.712 30.300 -0.213 0.000 0.851 79 R HN 0.255 nan 8.270 nan 0.000 0.432 80 Y N 0.825 121.133 120.300 0.014 0.000 2.293 80 Y HA -0.110 4.438 4.550 -0.004 0.000 0.291 80 Y C 2.324 178.217 175.900 -0.012 0.000 1.137 80 Y CA 0.557 58.666 58.100 0.016 0.000 1.202 80 Y CB -0.555 37.889 38.460 -0.027 0.000 0.990 80 Y HN 0.025 nan 8.280 nan 0.000 0.537 81 L N -1.366 119.916 121.223 0.098 0.000 2.027 81 L HA -0.258 4.080 4.340 -0.004 0.000 0.206 81 L C 2.430 179.358 176.870 0.097 0.000 1.074 81 L CA 1.617 56.476 54.840 0.031 0.000 0.745 81 L CB -0.418 41.635 42.059 -0.011 0.000 0.898 81 L HN 0.224 nan 8.230 nan 0.000 0.433 82 H N -0.479 118.613 119.070 0.037 0.000 2.319 82 H HA -0.166 4.388 4.556 -0.004 0.000 0.299 82 H C 2.075 177.483 175.328 0.132 0.000 1.092 82 H CA 1.890 57.977 56.048 0.066 0.000 1.302 82 H CB 0.044 29.834 29.762 0.048 0.000 1.373 82 H HN 0.368 nan 8.280 nan 0.000 0.497 83 A N 0.339 123.300 122.820 0.235 0.000 1.855 83 A HA -0.167 4.151 4.320 -0.004 0.000 0.215 83 A C 2.280 180.019 177.584 0.259 0.000 1.191 83 A CA 1.611 53.798 52.037 0.250 0.000 0.613 83 A CB -0.423 18.759 19.000 0.305 0.000 0.829 83 A HN 0.541 nan 8.150 nan 0.000 0.442 84 N N -0.083 118.757 118.700 0.233 0.000 2.244 84 N HA -0.104 4.633 4.740 -0.004 0.000 0.183 84 N C 1.827 177.471 175.510 0.225 0.000 1.016 84 N CA 1.191 54.377 53.050 0.228 0.000 0.866 84 N CB -0.359 38.196 38.487 0.114 0.000 0.980 84 N HN 0.501 nan 8.380 nan 0.000 0.430 85 G N 0.925 109.788 108.800 0.105 0.000 2.408 85 G HA2 -0.148 3.809 3.960 -0.004 0.000 0.217 85 G HA3 -0.148 3.809 3.960 -0.004 0.000 0.217 85 G C 1.686 176.708 174.900 0.204 0.000 1.150 85 G CA 0.930 46.090 45.100 0.100 0.000 0.776 85 G HN 0.379 nan 8.290 nan 0.000 0.542 86 A N 0.728 123.644 122.820 0.160 0.000 1.902 86 A HA 0.002 4.320 4.320 -0.004 0.000 0.217 86 A C 2.691 180.438 177.584 0.272 0.000 1.181 86 A CA 2.263 54.403 52.037 0.171 0.000 0.623 86 A CB -0.644 18.440 19.000 0.141 0.000 0.818 86 A HN 0.303 nan 8.150 nan 0.000 0.443 87 S N -1.246 114.716 115.700 0.437 0.000 2.368 87 S HA -0.065 4.402 4.470 -0.004 0.000 0.224 87 S C 1.587 176.539 174.600 0.585 0.000 1.029 87 S CA 1.254 59.842 58.200 0.647 0.000 0.988 87 S CB -0.492 63.199 63.200 0.819 0.000 0.838 87 S HN 0.576 nan 8.310 nan 0.000 0.462 88 F N 0.275 120.394 119.950 0.281 0.000 2.234 88 F HA -0.042 4.483 4.527 -0.004 0.000 0.299 88 F C 2.058 178.064 175.800 0.344 0.000 1.087 88 F CA 0.617 58.773 58.000 0.261 0.000 1.340 88 F CB -0.205 38.867 39.000 0.119 0.000 1.031 88 F HN 0.204 nan 8.300 nan 0.000 0.500 89 F N -0.021 120.036 119.950 0.178 0.000 2.134 89 F HA -0.206 4.319 4.527 -0.004 0.000 0.299 89 F C 1.853 177.460 175.800 -0.321 0.000 1.097 89 F CA 1.356 59.280 58.000 -0.126 0.000 1.264 89 F CB -1.090 37.708 39.000 -0.336 0.000 1.001 89 F HN -0.089 nan 8.300 nan 0.000 0.479 90 F N -0.316 119.610 119.950 -0.040 0.000 2.206 90 F HA -0.156 4.369 4.527 -0.004 0.000 0.298 90 F C 2.515 178.227 175.800 -0.147 0.000 1.090 90 F CA 1.179 58.956 58.000 -0.371 0.000 1.323 90 F CB -0.830 37.774 39.000 -0.659 0.000 1.028 90 F HN -0.111 nan 8.300 nan 0.000 0.492 91 M N -0.617 119.239 119.600 0.428 0.000 2.080 91 M HA -0.210 4.268 4.480 -0.004 0.000 0.260 91 M C 2.141 178.653 176.300 0.352 0.000 1.068 91 M CA 1.436 57.032 55.300 0.494 0.000 1.109 91 M CB -0.743 31.998 32.600 0.235 0.000 1.342 91 M HN -0.043 nan 8.290 nan 0.000 0.405 92 V N 0.048 120.128 119.914 0.276 0.000 2.427 92 V HA -0.262 3.856 4.120 -0.004 0.000 0.248 92 V C 2.345 178.562 176.094 0.205 0.000 1.051 92 V CA 1.680 64.132 62.300 0.253 0.000 1.048 92 V CB -0.551 31.412 31.823 0.232 0.000 0.666 92 V HN 0.523 nan 8.190 nan 0.000 0.456 93 M N -0.928 118.721 119.600 0.081 0.000 2.117 93 M HA -0.169 4.309 4.480 -0.004 0.000 0.262 93 M C 2.030 178.382 176.300 0.085 0.000 1.065 93 M CA 2.056 57.358 55.300 0.004 0.000 1.114 93 M CB -0.164 32.295 32.600 -0.235 0.000 1.361 93 M HN 0.307 nan 8.290 nan 0.000 0.408 94 F N 0.222 120.298 119.950 0.209 0.000 2.134 94 F HA -0.181 4.343 4.527 -0.004 0.000 0.299 94 F C 2.204 178.094 175.800 0.150 0.000 1.097 94 F CA 1.421 59.515 58.000 0.156 0.000 1.264 94 F CB -0.894 38.253 39.000 0.245 0.000 1.001 94 F HN 0.156 nan 8.300 nan 0.000 0.479 95 M N -1.371 118.479 119.600 0.417 0.000 2.132 95 M HA -0.210 4.267 4.480 -0.004 0.000 0.263 95 M C 2.265 178.778 176.300 0.355 0.000 1.065 95 M CA 1.664 57.204 55.300 0.399 0.000 1.122 95 M CB -0.671 32.231 32.600 0.503 0.000 1.365 95 M HN 0.104 nan 8.290 nan 0.000 0.411 96 H N 0.324 119.521 119.070 0.211 0.000 2.353 96 H HA -0.069 4.485 4.556 -0.004 0.000 0.300 96 H C 1.819 177.223 175.328 0.126 0.000 1.090 96 H CA 2.037 58.172 56.048 0.145 0.000 1.327 96 H CB 0.006 29.829 29.762 0.103 0.000 1.383 96 H HN 0.255 nan 8.280 nan 0.000 0.508 97 M N -0.721 118.947 119.600 0.115 0.000 2.132 97 M HA -0.057 4.420 4.480 -0.004 0.000 0.263 97 M C 2.644 179.042 176.300 0.162 0.000 1.065 97 M CA 1.411 56.757 55.300 0.077 0.000 1.122 97 M CB -0.120 32.472 32.600 -0.013 0.000 1.365 97 M HN 0.412 nan 8.290 nan 0.000 0.411 98 A N 0.412 123.315 122.820 0.139 0.000 1.933 98 A HA -0.187 4.130 4.320 -0.004 0.000 0.218 98 A C 2.225 179.833 177.584 0.039 0.000 1.175 98 A CA 1.652 53.774 52.037 0.142 0.000 0.628 98 A CB -0.618 18.444 19.000 0.103 0.000 0.814 98 A HN 0.307 nan 8.150 nan 0.000 0.444 99 K N 0.113 120.480 120.400 -0.055 0.000 2.057 99 K HA -0.125 4.193 4.320 -0.004 0.000 0.207 99 K C 2.034 178.601 176.600 -0.055 0.000 1.049 99 K CA 1.854 58.052 56.287 -0.148 0.000 0.931 99 K CB -0.998 31.453 32.500 -0.082 0.000 0.714 99 K HN 0.363 nan 8.250 nan 0.000 0.440 100 G N 1.441 110.235 108.800 -0.011 0.000 2.418 100 G HA2 -0.214 3.744 3.960 -0.004 0.000 0.217 100 G HA3 -0.214 3.744 3.960 -0.004 0.000 0.217 100 G C 1.599 176.521 174.900 0.037 0.000 1.158 100 G CA 0.588 45.717 45.100 0.047 0.000 0.771 100 G HN 0.260 nan 8.290 nan 0.000 0.545 101 L N -0.752 120.528 121.223 0.095 0.000 2.017 101 L HA 0.014 4.351 4.340 -0.004 0.000 0.208 101 L C 2.493 179.334 176.870 -0.048 0.000 1.073 101 L CA 1.501 56.395 54.840 0.090 0.000 0.745 101 L CB -0.829 41.350 42.059 0.200 0.000 0.894 101 L HN 0.374 nan 8.230 nan 0.000 0.432 102 Y N -1.521 118.484 120.300 -0.491 0.000 2.200 102 Y HA -0.275 4.273 4.550 -0.004 0.000 0.290 102 Y C 1.745 177.217 175.900 -0.712 0.000 1.137 102 Y CA 1.673 59.174 58.100 -0.999 0.000 1.163 102 Y CB -0.165 37.364 38.460 -1.553 0.000 0.988 102 Y HN 0.216 nan 8.280 nan 0.000 0.518 103 Y N -0.244 119.960 120.300 -0.160 0.000 2.461 103 Y HA 0.255 4.802 4.550 -0.004 0.000 0.277 103 Y C 1.628 177.381 175.900 -0.245 0.000 1.182 103 Y CA 0.096 58.116 58.100 -0.134 0.000 1.276 103 Y CB 0.154 38.628 38.460 0.023 0.000 1.087 103 Y HN 0.207 nan 8.280 nan 0.000 0.519 104 G N -0.010 108.626 108.800 -0.273 0.000 2.249 104 G HA2 -0.341 3.617 3.960 -0.004 0.000 0.273 104 G HA3 -0.341 3.617 3.960 -0.004 0.000 0.273 104 G C 0.986 175.424 174.900 -0.770 0.000 1.036 104 G CA 0.647 45.319 45.100 -0.713 0.000 0.824 104 G HN 0.413 nan 8.290 nan 0.000 0.504 105 S N -0.790 114.624 115.700 -0.477 0.000 2.447 105 S HA -0.077 4.391 4.470 -0.004 0.000 0.233 105 S C 1.887 176.272 174.600 -0.358 0.000 1.006 105 S CA 1.683 59.714 58.200 -0.282 0.000 0.957 105 S CB -0.346 62.799 63.200 -0.091 0.000 0.773 105 S HN 0.988 nan 8.310 nan 0.000 0.507 106 Y N 1.320 121.330 120.300 -0.483 0.000 2.571 106 Y HA 0.280 4.827 4.550 -0.004 0.000 0.294 106 Y C 0.850 176.492 175.900 -0.430 0.000 1.141 106 Y CA -0.602 57.080 58.100 -0.696 0.000 1.308 106 Y CB -0.657 36.741 38.460 -1.769 0.000 1.002 106 Y HN -0.038 nan 8.280 nan 0.000 0.551 107 R N 1.110 121.127 120.500 -0.804 0.000 2.707 107 R HA 0.151 4.489 4.340 -0.004 0.000 0.270 107 R C 0.570 176.694 176.300 -0.294 0.000 1.083 107 R CA 0.094 55.896 56.100 -0.498 0.000 1.182 107 R CB 0.449 30.432 30.300 -0.527 0.000 1.084 107 R HN 0.269 nan 8.270 nan 0.000 0.528 108 S N 1.669 117.227 115.700 -0.237 0.000 2.552 108 S HA 0.060 4.527 4.470 -0.004 0.000 0.289 108 S C -1.444 173.020 174.600 -0.226 0.000 1.304 108 S CA -1.166 56.916 58.200 -0.196 0.000 1.063 108 S CB 0.506 63.614 63.200 -0.154 0.000 0.848 108 S HN 0.482 nan 8.310 nan 0.000 0.499 109 P HA 0.260 nan 4.420 nan 0.000 0.249 109 P C -0.147 176.968 177.300 -0.309 0.000 1.583 109 P CA -0.123 62.739 63.100 -0.395 0.000 0.988 109 P CB -0.068 31.146 31.700 -0.809 0.000 1.530 110 R N -0.455 119.945 120.500 -0.167 0.000 2.552 110 R HA 0.189 4.526 4.340 -0.004 0.000 0.314 110 R C 1.477 177.811 176.300 0.056 0.000 1.041 110 R CA -0.189 55.893 56.100 -0.029 0.000 1.076 110 R CB 0.177 30.463 30.300 -0.024 0.000 1.290 110 R HN -0.015 nan 8.270 nan 0.000 0.563 111 V N 0.273 120.205 119.914 0.029 0.000 2.255 111 V HA -0.282 3.836 4.120 -0.004 0.000 0.247 111 V C 2.020 178.234 176.094 0.200 0.000 1.051 111 V CA 2.292 64.653 62.300 0.101 0.000 1.018 111 V CB -0.334 31.504 31.823 0.026 0.000 0.641 111 V HN 0.377 nan 8.190 nan 0.000 0.445 112 T N 0.486 115.135 114.554 0.158 0.000 2.720 112 T HA -0.227 4.121 4.350 -0.004 0.000 0.268 112 T C 1.887 176.705 174.700 0.197 0.000 1.037 112 T CA 1.937 64.138 62.100 0.168 0.000 1.144 112 T CB -0.408 68.547 68.868 0.144 0.000 0.864 112 T HN 0.293 nan 8.240 nan 0.000 0.444 113 L N 0.625 121.965 121.223 0.195 0.000 2.012 113 L HA -0.050 4.287 4.340 -0.004 0.000 0.210 113 L C 2.144 179.206 176.870 0.320 0.000 1.073 113 L CA 1.770 56.728 54.840 0.196 0.000 0.748 113 L CB -0.876 41.250 42.059 0.112 0.000 0.891 113 L HN 0.504 nan 8.230 nan 0.000 0.431 114 W N 0.207 121.581 121.300 0.124 0.000 2.381 114 W HA -0.236 4.422 4.660 -0.004 0.000 0.301 114 W C 2.101 178.695 176.519 0.124 0.000 1.205 114 W CA 1.523 58.945 57.345 0.128 0.000 1.285 114 W CB -0.216 29.310 29.460 0.110 0.000 1.133 114 W HN 0.332 nan 8.180 nan 0.000 0.521 115 N N 0.609 119.428 118.700 0.198 0.000 2.166 115 N HA -0.161 4.577 4.740 -0.004 0.000 0.186 115 N C 1.710 177.235 175.510 0.026 0.000 1.019 115 N CA 1.812 54.911 53.050 0.081 0.000 0.856 115 N CB -0.953 37.626 38.487 0.154 0.000 0.993 115 N HN 0.027 nan 8.380 nan 0.000 0.426 116 V N 0.651 120.623 119.914 0.096 0.000 2.427 116 V HA -0.114 4.004 4.120 -0.004 0.000 0.248 116 V C 2.339 178.428 176.094 -0.009 0.000 1.051 116 V CA 1.909 64.262 62.300 0.089 0.000 1.048 116 V CB -1.140 30.797 31.823 0.189 0.000 0.666 116 V HN 0.353 nan 8.190 nan 0.000 0.456 117 G N -0.322 108.457 108.800 -0.035 0.000 2.422 117 G HA2 -0.197 3.761 3.960 -0.004 0.000 0.218 117 G HA3 -0.197 3.761 3.960 -0.004 0.000 0.218 117 G C 1.655 176.410 174.900 -0.242 0.000 1.146 117 G CA 1.186 46.153 45.100 -0.223 0.000 0.769 117 G HN 0.394 nan 8.290 nan 0.000 0.547 118 V N 1.063 120.805 119.914 -0.287 0.000 2.427 118 V HA -0.126 3.992 4.120 -0.004 0.000 0.248 118 V C 2.769 178.852 176.094 -0.018 0.000 1.051 118 V CA 1.371 63.559 62.300 -0.186 0.000 1.048 118 V CB -0.315 31.375 31.823 -0.222 0.000 0.666 118 V HN 0.401 nan 8.190 nan 0.000 0.456 119 I N -0.419 120.131 120.570 -0.034 0.000 2.226 119 I HA -0.261 3.906 4.170 -0.004 0.000 0.245 119 I C 2.295 178.399 176.117 -0.021 0.000 1.100 119 I CA 1.783 63.078 61.300 -0.009 0.000 1.374 119 I CB -0.313 37.687 38.000 -0.000 0.000 1.057 119 I HN 0.234 nan 8.210 nan 0.000 0.413 120 I N 0.087 120.627 120.570 -0.050 0.000 2.208 120 I HA -0.343 3.825 4.170 -0.004 0.000 0.245 120 I C 2.518 178.605 176.117 -0.050 0.000 1.097 120 I CA 1.507 62.761 61.300 -0.076 0.000 1.363 120 I CB -0.379 37.531 38.000 -0.149 0.000 1.051 120 I HN 0.171 nan 8.210 nan 0.000 0.413 121 F N 1.687 121.524 119.950 -0.189 0.000 2.095 121 F HA -0.267 4.258 4.527 -0.004 0.000 0.298 121 F C 2.566 178.297 175.800 -0.116 0.000 1.104 121 F CA 2.129 60.026 58.000 -0.172 0.000 1.232 121 F CB -0.874 38.039 39.000 -0.144 0.000 0.987 121 F HN -0.043 nan 8.300 nan 0.000 0.475 122 T N 1.528 115.992 114.554 -0.150 0.000 2.708 122 T HA -0.179 4.169 4.350 -0.004 0.000 0.266 122 T C 2.221 176.824 174.700 -0.162 0.000 1.037 122 T CA 1.801 63.770 62.100 -0.218 0.000 1.146 122 T CB -0.560 68.269 68.868 -0.066 0.000 0.865 122 T HN 0.243 nan 8.240 nan 0.000 0.435 123 L N 0.680 121.843 121.223 -0.099 0.000 2.083 123 L HA -0.115 4.222 4.340 -0.004 0.000 0.209 123 L C 2.867 179.680 176.870 -0.096 0.000 1.083 123 L CA 1.167 55.966 54.840 -0.068 0.000 0.752 123 L CB -0.975 41.055 42.059 -0.047 0.000 0.899 123 L HN 0.305 nan 8.230 nan 0.000 0.433 124 T N -0.005 114.442 114.554 -0.177 0.000 2.777 124 T HA -0.106 4.242 4.350 -0.004 0.000 0.266 124 T C 1.926 176.559 174.700 -0.110 0.000 1.040 124 T CA 1.162 63.102 62.100 -0.267 0.000 1.141 124 T CB -0.133 68.404 68.868 -0.551 0.000 0.868 124 T HN 0.182 nan 8.240 nan 0.000 0.444 125 I N 1.344 121.839 120.570 -0.124 0.000 2.226 125 I HA -0.173 3.994 4.170 -0.004 0.000 0.245 125 I C 2.905 179.033 176.117 0.018 0.000 1.100 125 I CA 1.107 62.366 61.300 -0.069 0.000 1.374 125 I CB -0.422 37.359 38.000 -0.366 0.000 1.057 125 I HN 0.195 nan 8.210 nan 0.000 0.413 126 A N 0.138 122.961 122.820 0.006 0.000 1.933 126 A HA -0.193 4.124 4.320 -0.004 0.000 0.218 126 A C 2.365 180.047 177.584 0.163 0.000 1.175 126 A CA 2.349 54.458 52.037 0.120 0.000 0.628 126 A CB -1.027 18.024 19.000 0.085 0.000 0.814 126 A HN 0.377 nan 8.150 nan 0.000 0.444 127 T N 0.247 114.862 114.554 0.103 0.000 2.746 127 T HA -0.016 4.332 4.350 -0.004 0.000 0.267 127 T C 2.221 177.049 174.700 0.213 0.000 1.039 127 T CA 1.568 63.762 62.100 0.156 0.000 1.142 127 T CB -0.413 68.499 68.868 0.074 0.000 0.866 127 T HN 0.590 nan 8.240 nan 0.000 0.444 128 A N 1.191 124.119 122.820 0.180 0.000 1.930 128 A HA -0.003 4.315 4.320 -0.004 0.000 0.217 128 A C 2.006 179.688 177.584 0.164 0.000 1.175 128 A CA 1.359 53.517 52.037 0.202 0.000 0.627 128 A CB -0.884 18.287 19.000 0.284 0.000 0.815 128 A HN 0.532 nan 8.150 nan 0.000 0.443 129 F N 0.796 120.771 119.950 0.042 0.000 2.102 129 F HA -0.126 4.399 4.527 -0.004 0.000 0.298 129 F C 1.756 177.549 175.800 -0.012 0.000 1.105 129 F CA 1.669 59.676 58.000 0.012 0.000 1.239 129 F CB -0.557 38.417 39.000 -0.043 0.000 0.991 129 F HN 0.127 nan 8.300 nan 0.000 0.474 130 L N 0.449 121.302 121.223 -0.617 0.000 2.079 130 L HA -0.147 4.190 4.340 -0.004 0.000 0.210 130 L C 2.835 179.372 176.870 -0.556 0.000 1.081 130 L CA 1.438 55.854 54.840 -0.706 0.000 0.752 130 L CB -1.576 40.314 42.059 -0.282 0.000 0.896 130 L HN 0.416 nan 8.230 nan 0.000 0.433 131 G N -1.424 106.938 108.800 -0.730 0.000 2.402 131 G HA2 -0.323 3.635 3.960 -0.004 0.000 0.216 131 G HA3 -0.323 3.635 3.960 -0.004 0.000 0.216 131 G C 1.466 176.207 174.900 -0.264 0.000 1.162 131 G CA 0.417 44.956 45.100 -0.935 0.000 0.777 131 G HN 0.269 nan 8.290 nan 0.000 0.539 132 Y N 1.084 121.251 120.300 -0.222 0.000 2.207 132 Y HA -0.205 4.343 4.550 -0.003 0.000 0.287 132 Y C 2.832 178.691 175.900 -0.068 0.000 1.156 132 Y CA 1.049 59.100 58.100 -0.083 0.000 1.182 132 Y CB -0.416 38.040 38.460 -0.007 0.000 0.979 132 Y HN 0.266 nan 8.280 nan 0.000 0.521 133 C N -1.603 117.645 119.300 -0.085 0.000 2.432 133 C HA -0.155 4.302 4.460 -0.004 0.000 0.280 133 C C 2.890 177.921 174.990 0.069 0.000 1.353 133 C CA 0.809 59.823 59.018 -0.007 0.000 1.766 133 C CB -1.826 25.935 27.740 0.035 0.000 1.924 133 C HN 0.702 nan 8.230 nan 0.000 0.509 134 C N 0.351 119.654 119.300 0.006 0.000 2.432 134 C HA -0.049 4.408 4.460 -0.004 0.000 0.280 134 C C 2.676 177.753 174.990 0.146 0.000 1.353 134 C CA 0.835 59.904 59.018 0.087 0.000 1.766 134 C CB -1.316 26.374 27.740 -0.084 0.000 1.924 134 C HN 0.562 nan 8.230 nan 0.000 0.509 135 V N -1.501 118.422 119.914 0.016 0.000 2.515 135 V HA -0.160 3.958 4.120 -0.004 0.000 0.250 135 V C 1.326 177.534 176.094 0.190 0.000 1.058 135 V CA 1.525 63.828 62.300 0.004 0.000 1.064 135 V CB -0.924 30.786 31.823 -0.188 0.000 0.675 135 V HN 0.591 nan 8.190 nan 0.000 0.461 136 Y N 0.673 120.994 120.300 0.035 0.000 3.389 136 Y HA -0.182 4.365 4.550 -0.005 0.000 0.213 136 Y C 0.862 176.862 175.900 0.166 0.000 1.272 136 Y CA 0.187 58.337 58.100 0.084 0.000 1.444 136 Y CB -1.220 37.295 38.460 0.092 0.000 1.445 136 Y HN 0.273 nan 8.280 nan 0.000 0.583 137 G N 0.234 108.987 108.800 -0.079 0.000 2.510 137 G HA2 0.262 4.219 3.960 -0.004 0.000 0.280 137 G HA3 0.262 4.219 3.960 -0.004 0.000 0.280 137 G C 0.551 175.284 174.900 -0.278 0.000 1.386 137 G CA 0.086 45.150 45.100 -0.060 0.000 1.047 137 G HN 0.294 nan 8.290 nan 0.000 0.527 138 Q N -0.996 118.714 119.800 -0.150 0.000 2.046 138 Q HA -0.068 4.269 4.340 -0.004 0.000 0.200 138 Q C 2.750 178.783 176.000 0.055 0.000 0.975 138 Q CA 1.081 56.854 55.803 -0.050 0.000 0.836 138 Q CB -0.249 28.525 28.738 0.060 0.000 0.896 138 Q HN 0.430 nan 8.270 nan 0.000 0.428 139 M N 0.060 119.668 119.600 0.012 0.000 2.279 139 M HA -0.084 4.394 4.480 -0.004 0.000 0.264 139 M C 2.122 178.500 176.300 0.130 0.000 1.062 139 M CA 1.017 56.377 55.300 0.100 0.000 1.099 139 M CB -0.942 31.731 32.600 0.121 0.000 1.394 139 M HN 0.011 nan 8.290 nan 0.000 0.426 140 S N -0.612 115.033 115.700 -0.091 0.000 2.345 140 S HA -0.183 4.285 4.470 -0.004 0.000 0.220 140 S C 1.863 176.462 174.600 -0.001 0.000 1.031 140 S CA 1.538 59.692 58.200 -0.077 0.000 0.996 140 S CB -0.524 62.578 63.200 -0.164 0.000 0.882 140 S HN 0.574 nan 8.310 nan 0.000 0.445 141 H N -0.251 118.645 119.070 -0.290 0.000 2.319 141 H HA -0.127 4.427 4.556 -0.003 0.000 0.299 141 H C 1.771 176.835 175.328 -0.439 0.000 1.092 141 H CA 2.074 57.866 56.048 -0.426 0.000 1.302 141 H CB -0.246 29.015 29.762 -0.835 0.000 1.373 141 H HN 0.484 nan 8.280 nan 0.000 0.497 142 W N -0.119 121.260 121.300 0.132 0.000 2.436 142 W HA 0.088 4.746 4.660 -0.004 0.000 0.284 142 W C 2.780 179.374 176.519 0.126 0.000 1.225 142 W CA 0.638 58.055 57.345 0.119 0.000 1.271 142 W CB -0.353 29.176 29.460 0.115 0.000 1.114 142 W HN 0.297 nan 8.180 nan 0.000 0.559 143 G N 0.523 109.505 108.800 0.304 0.000 2.404 143 G HA2 -0.207 3.750 3.960 -0.004 0.000 0.215 143 G HA3 -0.207 3.750 3.960 -0.004 0.000 0.215 143 G C 1.682 176.829 174.900 0.411 0.000 1.174 143 G CA 1.347 46.642 45.100 0.324 0.000 0.780 143 G HN 0.270 nan 8.290 nan 0.000 0.537 144 A N 0.204 123.279 122.820 0.424 0.000 1.933 144 A HA -0.015 4.302 4.320 -0.004 0.000 0.218 144 A C 2.524 180.373 177.584 0.441 0.000 1.175 144 A CA 2.476 54.861 52.037 0.579 0.000 0.628 144 A CB -0.894 18.355 19.000 0.415 0.000 0.814 144 A HN 0.311 nan 8.150 nan 0.000 0.444 145 T N -0.500 114.173 114.554 0.199 0.000 2.701 145 T HA -0.109 4.239 4.350 -0.004 0.000 0.263 145 T C 1.913 176.858 174.700 0.409 0.000 1.040 145 T CA 1.590 63.858 62.100 0.280 0.000 1.147 145 T CB -0.485 68.473 68.868 0.150 0.000 0.865 145 T HN 0.134 nan 8.240 nan 0.000 0.426 146 V N 1.356 121.472 119.914 0.337 0.000 2.287 146 V HA -0.141 3.976 4.120 -0.004 0.000 0.248 146 V C 2.397 178.591 176.094 0.167 0.000 1.053 146 V CA 1.594 64.046 62.300 0.253 0.000 1.027 146 V CB -0.566 31.386 31.823 0.215 0.000 0.646 146 V HN 0.467 nan 8.190 nan 0.000 0.447 147 I N 0.633 121.268 120.570 0.109 0.000 2.315 147 I HA -0.199 3.969 4.170 -0.004 0.000 0.248 147 I C 2.622 178.800 176.117 0.102 0.000 1.117 147 I CA 1.861 63.120 61.300 -0.068 0.000 1.404 147 I CB -0.632 37.063 38.000 -0.508 0.000 1.071 147 I HN 0.507 nan 8.210 nan 0.000 0.419 148 T N -2.068 112.683 114.554 0.328 0.000 2.904 148 T HA -0.076 4.271 4.350 -0.004 0.000 0.267 148 T C 1.698 176.599 174.700 0.334 0.000 1.059 148 T CA 0.886 63.256 62.100 0.450 0.000 1.137 148 T CB -0.388 68.827 68.868 0.579 0.000 0.879 148 T HN 0.195 nan 8.240 nan 0.000 0.467 149 N N 0.958 119.815 118.700 0.262 0.000 2.453 149 N HA 0.059 4.796 4.740 -0.004 0.000 0.183 149 N C 1.516 177.079 175.510 0.087 0.000 1.041 149 N CA 0.275 53.424 53.050 0.166 0.000 0.900 149 N CB -0.454 38.166 38.487 0.222 0.000 0.961 149 N HN 0.229 nan 8.380 nan 0.000 0.443 150 L N 0.025 121.253 121.223 0.009 0.000 2.129 150 L HA -0.121 4.216 4.340 -0.004 0.000 0.212 150 L C 1.405 178.127 176.870 -0.247 0.000 1.087 150 L CA 1.387 56.129 54.840 -0.163 0.000 0.757 150 L CB -0.842 41.017 42.059 -0.333 0.000 0.896 150 L HN 0.107 nan 8.230 nan 0.000 0.434 151 F N -1.293 118.685 119.950 0.047 0.000 2.661 151 F HA -0.062 4.462 4.527 -0.004 0.000 0.298 151 F C 2.554 178.348 175.800 -0.010 0.000 1.137 151 F CA 0.763 58.772 58.000 0.015 0.000 1.454 151 F CB -0.907 38.100 39.000 0.012 0.000 1.103 151 F HN 0.176 nan 8.300 nan 0.000 0.577 152 S N 0.119 115.882 115.700 0.106 0.000 2.474 152 S HA -0.061 4.407 4.470 -0.004 0.000 0.235 152 S C 2.107 176.722 174.600 0.026 0.000 0.997 152 S CA 0.611 58.843 58.200 0.053 0.000 0.949 152 S CB -0.594 62.627 63.200 0.035 0.000 0.766 152 S HN 0.233 nan 8.310 nan 0.000 0.517 153 A N 1.173 124.000 122.820 0.011 0.000 2.172 153 A HA 0.317 4.635 4.320 -0.004 0.000 0.216 153 A C 0.939 178.504 177.584 -0.033 0.000 1.154 153 A CA 0.151 52.179 52.037 -0.015 0.000 0.701 153 A CB -0.685 18.304 19.000 -0.018 0.000 0.789 153 A HN 0.631 nan 8.150 nan 0.000 0.465 154 I N 2.600 123.164 120.570 -0.010 0.000 2.517 154 I HA 0.108 4.275 4.170 -0.004 0.000 0.285 154 I C -1.874 174.195 176.117 -0.080 0.000 1.106 154 I CA -1.852 59.432 61.300 -0.027 0.000 1.402 154 I CB 0.857 38.876 38.000 0.032 0.000 1.399 154 I HN 0.146 nan 8.210 nan 0.000 0.535 155 P HA 0.021 nan 4.420 nan 0.000 0.266 155 P C 0.322 177.406 177.300 -0.359 0.000 1.195 155 P CA 0.389 63.225 63.100 -0.440 0.000 0.768 155 P CB 0.614 31.892 31.700 -0.704 0.000 0.838 156 F N -0.640 119.313 119.950 0.006 0.000 2.547 156 F HA -0.356 4.168 4.527 -0.004 0.000 0.714 156 F C 1.826 177.626 175.800 -0.000 0.000 0.486 156 F CA 1.573 59.574 58.000 0.002 0.000 0.738 156 F CB -1.857 37.140 39.000 -0.005 0.000 1.612 156 F HN 0.242 nan 8.300 nan 0.000 0.270 157 V N -0.635 119.396 119.914 0.195 0.000 3.649 157 V HA 0.421 4.539 4.120 -0.004 0.000 0.275 157 V C 1.859 177.985 176.094 0.053 0.000 1.281 157 V CA 1.279 63.634 62.300 0.093 0.000 1.143 157 V CB -0.365 31.490 31.823 0.053 0.000 0.892 157 V HN 0.662 nan 8.190 nan 0.000 0.441 158 G N 1.647 110.478 108.800 0.051 0.000 2.476 158 G HA2 -0.304 3.654 3.960 -0.004 0.000 0.218 158 G HA3 -0.304 3.654 3.960 -0.004 0.000 0.218 158 G C 1.398 176.321 174.900 0.038 0.000 1.164 158 G CA 1.323 46.454 45.100 0.052 0.000 0.768 158 G HN 0.568 nan 8.290 nan 0.000 0.560 159 N N 0.766 119.483 118.700 0.029 0.000 2.396 159 N HA -0.070 4.668 4.740 -0.004 0.000 0.180 159 N C 1.448 176.961 175.510 0.006 0.000 1.028 159 N CA 1.059 54.114 53.050 0.007 0.000 0.893 159 N CB -0.115 38.393 38.487 0.035 0.000 0.967 159 N HN 0.215 nan 8.380 nan 0.000 0.440 160 D N 1.096 121.514 120.400 0.030 0.000 2.149 160 D HA -0.011 4.627 4.640 -0.004 0.000 0.201 160 D C 2.052 178.385 176.300 0.054 0.000 0.972 160 D CA 0.279 54.304 54.000 0.041 0.000 0.835 160 D CB 0.018 40.831 40.800 0.022 0.000 0.966 160 D HN 0.130 nan 8.370 nan 0.000 0.476 161 I N 0.696 121.283 120.570 0.030 0.000 2.226 161 I HA -0.171 3.997 4.170 -0.004 0.000 0.245 161 I C 2.481 178.654 176.117 0.094 0.000 1.100 161 I CA 0.651 61.993 61.300 0.070 0.000 1.374 161 I CB -1.168 36.844 38.000 0.021 0.000 1.057 161 I HN -0.076 nan 8.210 nan 0.000 0.413 162 V N 1.474 121.346 119.914 -0.070 0.000 2.295 162 V HA -0.241 3.876 4.120 -0.004 0.000 0.246 162 V C 2.740 178.548 176.094 -0.475 0.000 1.049 162 V CA 2.090 64.165 62.300 -0.376 0.000 1.024 162 V CB -0.915 30.584 31.823 -0.541 0.000 0.648 162 V HN 0.574 nan 8.190 nan 0.000 0.447 163 S N -1.082 114.513 115.700 -0.174 0.000 2.402 163 S HA -0.268 4.200 4.470 -0.004 0.000 0.229 163 S C 1.683 176.368 174.600 0.143 0.000 1.021 163 S CA 1.405 59.634 58.200 0.048 0.000 0.974 163 S CB -0.771 62.513 63.200 0.141 0.000 0.800 163 S HN 0.747 nan 8.310 nan 0.000 0.484 164 W N 2.107 123.378 121.300 -0.049 0.000 2.409 164 W HA 0.189 4.847 4.660 -0.003 0.000 0.299 164 W C 1.781 178.297 176.519 -0.004 0.000 1.203 164 W CA 0.770 58.100 57.345 -0.024 0.000 1.298 164 W CB -0.427 29.007 29.460 -0.043 0.000 1.127 164 W HN 0.236 nan 8.180 nan 0.000 0.528 165 L N -0.542 120.639 121.223 -0.069 0.000 2.046 165 L HA -0.225 4.113 4.340 -0.004 0.000 0.208 165 L C 2.351 179.209 176.870 -0.020 0.000 1.077 165 L CA 1.253 55.982 54.840 -0.186 0.000 0.747 165 L CB -0.951 41.100 42.059 -0.013 0.000 0.896 165 L HN 0.088 nan 8.230 nan 0.000 0.432 166 W N -0.114 121.136 121.300 -0.084 0.000 2.436 166 W HA 0.090 4.749 4.660 -0.002 0.000 0.284 166 W C 1.825 178.227 176.519 -0.195 0.000 1.225 166 W CA 1.089 58.355 57.345 -0.133 0.000 1.271 166 W CB -1.088 28.352 29.460 -0.033 0.000 1.114 166 W HN 0.355 nan 8.180 nan 0.000 0.559 167 G N 0.074 108.909 108.800 0.058 0.000 2.147 167 G HA2 0.058 4.015 3.960 -0.004 0.000 0.244 167 G HA3 0.058 4.015 3.960 -0.004 0.000 0.244 167 G C 0.448 175.323 174.900 -0.043 0.000 1.005 167 G CA 0.432 45.501 45.100 -0.051 0.000 0.713 167 G HN 0.757 nan 8.290 nan 0.000 0.515 168 G N -2.204 106.624 108.800 0.047 0.000 2.356 168 G HA2 0.528 4.486 3.960 -0.004 0.000 0.281 168 G HA3 0.528 4.486 3.960 -0.004 0.000 0.281 168 G C 0.199 175.184 174.900 0.141 0.000 1.246 168 G CA 0.277 45.323 45.100 -0.090 0.000 0.889 168 G HN 0.348 nan 8.290 nan 0.000 0.486 169 F N 1.679 121.726 119.950 0.162 0.000 2.407 169 F HA 0.326 4.850 4.527 -0.005 0.000 0.299 169 F C 1.779 177.689 175.800 0.184 0.000 1.097 169 F CA 0.644 58.763 58.000 0.199 0.000 1.422 169 F CB -0.184 38.877 39.000 0.103 0.000 1.067 169 F HN 0.667 nan 8.300 nan 0.000 0.539 170 S N -2.514 113.218 115.700 0.054 0.000 2.661 170 S HA 0.453 4.920 4.470 -0.004 0.000 0.268 170 S C -1.014 173.059 174.600 -0.878 0.000 1.162 170 S CA -1.186 56.599 58.200 -0.690 0.000 0.817 170 S CB 1.164 64.158 63.200 -0.344 0.000 1.141 170 S HN -0.280 nan 8.310 nan 0.000 0.477 171 V N 3.027 122.218 119.914 -1.204 0.000 2.434 171 V HA 0.438 4.556 4.120 -0.004 0.000 0.281 171 V C 0.673 176.538 176.094 -0.381 0.000 1.005 171 V CA 1.094 62.902 62.300 -0.820 0.000 1.089 171 V CB -0.812 30.522 31.823 -0.815 0.000 0.978 171 V HN 1.061 nan 8.190 nan 0.000 0.474 172 S N 3.668 119.170 115.700 -0.331 0.000 2.998 172 S HA 0.314 4.782 4.470 -0.004 0.000 0.323 172 S C 1.127 175.558 174.600 -0.281 0.000 1.141 172 S CA -0.205 57.848 58.200 -0.245 0.000 0.873 172 S CB 0.995 64.085 63.200 -0.182 0.000 1.315 172 S HN 0.503 nan 8.310 nan 0.000 0.637 173 N N 1.864 120.420 118.700 -0.240 0.000 2.036 173 N HA -0.086 4.652 4.740 -0.004 0.000 0.195 173 N C -1.089 174.297 175.510 -0.207 0.000 1.037 173 N CA 1.959 54.872 53.050 -0.229 0.000 0.855 173 N CB -1.219 37.163 38.487 -0.175 0.000 1.033 173 N HN 0.342 nan 8.380 nan 0.000 0.423 174 P HA -0.080 nan 4.420 nan 0.000 0.216 174 P C 1.130 178.287 177.300 -0.238 0.000 1.150 174 P CA 1.577 64.573 63.100 -0.174 0.000 0.843 174 P CB -0.170 31.437 31.700 -0.155 0.000 0.787 175 T N -0.387 113.975 114.554 -0.320 0.000 2.701 175 T HA -0.099 4.249 4.350 -0.004 0.000 0.263 175 T C 1.704 176.008 174.700 -0.659 0.000 1.040 175 T CA 1.070 62.835 62.100 -0.558 0.000 1.147 175 T CB -0.744 67.789 68.868 -0.558 0.000 0.865 175 T HN -0.026 nan 8.240 nan 0.000 0.426 176 I N 1.745 122.081 120.570 -0.389 0.000 2.315 176 I HA -0.097 4.071 4.170 -0.004 0.000 0.248 176 I C 2.553 178.667 176.117 -0.006 0.000 1.117 176 I CA 1.254 62.444 61.300 -0.183 0.000 1.404 176 I CB -1.310 36.569 38.000 -0.201 0.000 1.071 176 I HN 0.379 nan 8.210 nan 0.000 0.419 177 Q N 0.657 120.430 119.800 -0.046 0.000 2.119 177 Q HA -0.181 4.156 4.340 -0.004 0.000 0.201 177 Q C 2.304 178.376 176.000 0.121 0.000 0.972 177 Q CA 1.376 57.222 55.803 0.072 0.000 0.847 177 Q CB -0.230 28.509 28.738 0.003 0.000 0.903 177 Q HN 0.618 nan 8.270 nan 0.000 0.433 178 R N -0.435 120.073 120.500 0.013 0.000 2.148 178 R HA -0.049 4.289 4.340 -0.004 0.000 0.223 178 R C 1.696 178.146 176.300 0.250 0.000 1.088 178 R CA 0.961 57.097 56.100 0.061 0.000 0.985 178 R CB -0.289 29.989 30.300 -0.037 0.000 0.880 178 R HN 0.069 nan 8.270 nan 0.000 0.451 179 F N 0.916 120.893 119.950 0.046 0.000 2.259 179 F HA -0.002 4.523 4.527 -0.003 0.000 0.298 179 F C 2.050 177.918 175.800 0.114 0.000 1.088 179 F CA -0.050 57.972 58.000 0.036 0.000 1.358 179 F CB -0.908 38.075 39.000 -0.028 0.000 1.040 179 F HN -0.019 nan 8.300 nan 0.000 0.505 180 F N 0.623 120.723 119.950 0.251 0.000 2.163 180 F HA -0.023 4.503 4.527 -0.003 0.000 0.297 180 F C 2.317 178.268 175.800 0.252 0.000 1.094 180 F CA 1.394 59.535 58.000 0.235 0.000 1.290 180 F CB -0.270 38.896 39.000 0.277 0.000 1.017 180 F HN -0.105 nan 8.300 nan 0.000 0.483 181 A N 0.605 123.385 122.820 -0.067 0.000 1.908 181 A HA -0.170 4.148 4.320 -0.004 0.000 0.218 181 A C 1.982 179.513 177.584 -0.089 0.000 1.181 181 A CA 1.697 53.628 52.037 -0.176 0.000 0.627 181 A CB -1.073 17.905 19.000 -0.035 0.000 0.818 181 A HN 0.423 nan 8.150 nan 0.000 0.445 182 L N -0.959 120.282 121.223 0.030 0.000 2.141 182 L HA -0.092 4.246 4.340 -0.004 0.000 0.209 182 L C 2.272 179.185 176.870 0.070 0.000 1.094 182 L CA 2.157 57.031 54.840 0.055 0.000 0.763 182 L CB -1.431 40.681 42.059 0.087 0.000 0.908 182 L HN 0.675 nan 8.230 nan 0.000 0.437 183 H N -1.988 117.062 119.070 -0.034 0.000 2.423 183 H HA -0.224 4.330 4.556 -0.004 0.000 0.297 183 H C 2.145 177.458 175.328 -0.025 0.000 1.075 183 H CA 1.708 57.737 56.048 -0.032 0.000 1.342 183 H CB -0.155 29.605 29.762 -0.003 0.000 1.395 183 H HN 0.417 nan 8.280 nan 0.000 0.530 184 Y N -0.566 119.556 120.300 -0.296 0.000 2.263 184 Y HA -0.118 4.429 4.550 -0.005 0.000 0.292 184 Y C 2.459 178.321 175.900 -0.062 0.000 1.130 184 Y CA 0.713 58.645 58.100 -0.280 0.000 1.179 184 Y CB 0.113 38.345 38.460 -0.381 0.000 0.998 184 Y HN 0.247 nan 8.280 nan 0.000 0.532 185 L N -0.697 120.640 121.223 0.191 0.000 2.023 185 L HA -0.184 4.154 4.340 -0.004 0.000 0.205 185 L C 2.181 179.157 176.870 0.177 0.000 1.073 185 L CA 1.327 56.293 54.840 0.210 0.000 0.745 185 L CB -0.629 41.479 42.059 0.081 0.000 0.900 185 L HN 0.137 nan 8.230 nan 0.000 0.435 186 V N 0.750 120.703 119.914 0.064 0.000 2.317 186 V HA -0.223 3.895 4.120 -0.004 0.000 0.251 186 V C -0.214 175.865 176.094 -0.025 0.000 1.065 186 V CA 2.072 64.389 62.300 0.028 0.000 1.049 186 V CB -2.096 29.741 31.823 0.022 0.000 0.651 186 V HN 0.366 nan 8.190 nan 0.000 0.450 187 P HA -0.157 nan 4.420 nan 0.000 0.216 187 P C 1.577 178.709 177.300 -0.279 0.000 1.150 187 P CA 1.626 64.566 63.100 -0.265 0.000 0.843 187 P CB -0.164 31.256 31.700 -0.467 0.000 0.787 188 F N -1.655 118.287 119.950 -0.013 0.000 2.259 188 F HA -0.050 4.474 4.527 -0.004 0.000 0.298 188 F C 2.202 177.996 175.800 -0.010 0.000 1.088 188 F CA 0.774 58.769 58.000 -0.008 0.000 1.358 188 F CB -0.785 38.215 39.000 0.000 0.000 1.040 188 F HN -0.156 nan 8.300 nan 0.000 0.505 189 I N -0.220 120.436 120.570 0.144 0.000 2.353 189 I HA -0.249 3.919 4.170 -0.004 0.000 0.248 189 I C 2.184 178.325 176.117 0.040 0.000 1.119 189 I CA 1.150 62.498 61.300 0.081 0.000 1.417 189 I CB -0.362 37.674 38.000 0.060 0.000 1.078 189 I HN 0.106 nan 8.210 nan 0.000 0.421 190 I N 0.909 121.484 120.570 0.009 0.000 2.226 190 I HA -0.272 3.895 4.170 -0.004 0.000 0.245 190 I C 2.822 178.936 176.117 -0.005 0.000 1.100 190 I CA 1.268 62.559 61.300 -0.014 0.000 1.374 190 I CB -0.430 37.547 38.000 -0.037 0.000 1.057 190 I HN 0.170 nan 8.210 nan 0.000 0.413 191 A N 0.785 123.603 122.820 -0.002 0.000 1.908 191 A HA -0.194 4.123 4.320 -0.004 0.000 0.218 191 A C 2.526 180.127 177.584 0.028 0.000 1.181 191 A CA 1.961 54.003 52.037 0.008 0.000 0.627 191 A CB -0.792 18.225 19.000 0.029 0.000 0.818 191 A HN 0.441 nan 8.150 nan 0.000 0.445 192 A N -1.175 121.672 122.820 0.045 0.000 1.930 192 A HA -0.049 4.268 4.320 -0.004 0.000 0.217 192 A C 2.137 179.743 177.584 0.037 0.000 1.175 192 A CA 1.761 53.822 52.037 0.040 0.000 0.627 192 A CB -0.414 18.613 19.000 0.046 0.000 0.815 192 A HN 0.425 nan 8.150 nan 0.000 0.443 193 M N -0.512 119.107 119.600 0.032 0.000 2.254 193 M HA -0.052 4.425 4.480 -0.004 0.000 0.265 193 M C 2.127 178.458 176.300 0.051 0.000 1.066 193 M CA 1.030 56.350 55.300 0.034 0.000 1.123 193 M CB -1.078 31.527 32.600 0.009 0.000 1.388 193 M HN 0.239 nan 8.290 nan 0.000 0.425 194 V N 0.500 120.435 119.914 0.035 0.000 2.427 194 V HA -0.238 3.879 4.120 -0.004 0.000 0.248 194 V C 2.357 178.518 176.094 0.112 0.000 1.051 194 V CA 1.367 63.706 62.300 0.066 0.000 1.048 194 V CB -0.484 31.355 31.823 0.026 0.000 0.666 194 V HN 0.354 nan 8.190 nan 0.000 0.456 195 I N -0.785 119.819 120.570 0.057 0.000 2.252 195 I HA -0.286 3.881 4.170 -0.004 0.000 0.245 195 I C 2.446 178.607 176.117 0.073 0.000 1.102 195 I CA 1.724 63.040 61.300 0.027 0.000 1.385 195 I CB -0.230 37.763 38.000 -0.012 0.000 1.064 195 I HN 0.273 nan 8.210 nan 0.000 0.414 196 M N -0.720 118.937 119.600 0.094 0.000 2.229 196 M HA -0.230 4.248 4.480 -0.004 0.000 0.264 196 M C 2.352 178.757 176.300 0.175 0.000 1.063 196 M CA 1.579 56.947 55.300 0.114 0.000 1.114 196 M CB -0.632 32.027 32.600 0.098 0.000 1.387 196 M HN 0.264 nan 8.290 nan 0.000 0.420 197 H N 0.742 119.859 119.070 0.079 0.000 2.357 197 H HA -0.035 4.518 4.556 -0.004 0.000 0.301 197 H C 1.742 177.152 175.328 0.136 0.000 1.082 197 H CA 1.698 57.807 56.048 0.102 0.000 1.342 197 H CB -0.051 29.765 29.762 0.090 0.000 1.389 197 H HN 0.251 nan 8.280 nan 0.000 0.511 198 L N -0.667 120.673 121.223 0.196 0.000 2.141 198 L HA -0.133 4.204 4.340 -0.004 0.000 0.209 198 L C 2.508 179.549 176.870 0.285 0.000 1.094 198 L CA 1.000 55.959 54.840 0.200 0.000 0.763 198 L CB -0.299 41.877 42.059 0.195 0.000 0.908 198 L HN 0.361 nan 8.230 nan 0.000 0.437 199 M N -0.681 119.053 119.600 0.222 0.000 2.132 199 M HA -0.172 4.306 4.480 -0.004 0.000 0.263 199 M C 2.467 178.868 176.300 0.168 0.000 1.065 199 M CA 1.892 57.328 55.300 0.227 0.000 1.122 199 M CB -0.367 32.321 32.600 0.148 0.000 1.365 199 M HN 0.311 nan 8.290 nan 0.000 0.411 200 A N -0.062 122.832 122.820 0.123 0.000 1.968 200 A HA -0.113 4.205 4.320 -0.004 0.000 0.217 200 A C 2.033 179.667 177.584 0.083 0.000 1.169 200 A CA 1.071 53.168 52.037 0.100 0.000 0.638 200 A CB -0.666 18.398 19.000 0.108 0.000 0.812 200 A HN 0.453 nan 8.150 nan 0.000 0.446 201 L N -0.968 120.287 121.223 0.053 0.000 2.056 201 L HA -0.118 4.219 4.340 -0.004 0.000 0.207 201 L C 2.251 179.147 176.870 0.045 0.000 1.078 201 L CA 2.729 57.590 54.840 0.035 0.000 0.749 201 L CB -0.811 41.252 42.059 0.006 0.000 0.901 201 L HN 0.578 nan 8.230 nan 0.000 0.433 202 H N 0.021 119.057 119.070 -0.056 0.000 2.353 202 H HA -0.149 4.405 4.556 -0.004 0.000 0.300 202 H C 2.156 177.375 175.328 -0.181 0.000 1.090 202 H CA 2.390 58.324 56.048 -0.189 0.000 1.327 202 H CB -0.272 29.278 29.762 -0.354 0.000 1.383 202 H HN 0.578 nan 8.280 nan 0.000 0.508 203 I N -2.380 118.113 120.570 -0.127 0.000 2.493 203 I HA -0.152 4.016 4.170 -0.004 0.000 0.254 203 I C 1.111 176.935 176.117 -0.489 0.000 1.160 203 I CA 1.822 62.929 61.300 -0.321 0.000 1.445 203 I CB -0.325 37.469 38.000 -0.342 0.000 1.086 203 I HN 0.233 nan 8.210 nan 0.000 0.433 204 H N 0.814 119.836 119.070 -0.080 0.000 3.046 204 H HA 0.466 5.020 4.556 -0.004 0.000 0.262 204 H C 1.067 176.337 175.328 -0.095 0.000 1.044 204 H CA 0.323 56.325 56.048 -0.078 0.000 1.209 204 H CB 0.790 30.524 29.762 -0.046 0.000 1.507 204 H HN 0.549 nan 8.280 nan 0.000 0.507 205 G N 0.616 109.396 108.800 -0.033 0.000 2.860 205 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.553 205 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.553 205 G C -0.158 174.747 174.900 0.007 0.000 1.439 205 G CA -0.223 44.841 45.100 -0.059 0.000 0.879 205 G HN 0.287 nan 8.290 nan 0.000 0.545 206 S N -0.650 115.050 115.700 0.001 0.000 2.593 206 S HA 0.593 5.061 4.470 -0.004 0.000 0.269 206 S C 0.988 175.621 174.600 0.056 0.000 1.334 206 S CA 0.491 58.745 58.200 0.089 0.000 1.015 206 S CB 1.539 64.797 63.200 0.096 0.000 0.912 206 S HN 1.255 nan 8.310 nan 0.000 0.541 207 S N 0.972 116.784 115.700 0.187 0.000 2.666 207 S HA 0.519 4.987 4.470 -0.004 0.000 0.279 207 S C -0.419 174.166 174.600 -0.025 0.000 1.149 207 S CA -0.857 57.408 58.200 0.108 0.000 1.020 207 S CB 0.169 63.474 63.200 0.175 0.000 1.127 207 S HN 0.905 nan 8.310 nan 0.000 0.537 208 N N -0.201 118.431 118.700 -0.113 0.000 2.732 208 N HA 0.345 5.082 4.740 -0.004 0.000 0.259 208 N C -2.746 172.581 175.510 -0.304 0.000 1.402 208 N CA -1.447 51.294 53.050 -0.515 0.000 0.829 208 N CB 1.338 39.578 38.487 -0.412 0.000 1.495 208 N HN 0.265 nan 8.380 nan 0.000 0.511 209 P HA -0.049 nan 4.420 nan 0.000 0.221 209 P C 1.268 178.601 177.300 0.054 0.000 1.145 209 P CA 0.889 63.913 63.100 -0.127 0.000 0.795 209 P CB 0.343 31.999 31.700 -0.073 0.000 0.775 210 L N -1.788 119.431 121.223 -0.006 0.000 2.418 210 L HA 0.161 4.498 4.340 -0.004 0.000 0.218 210 L C 1.924 178.853 176.870 0.098 0.000 1.125 210 L CA 0.930 55.810 54.840 0.066 0.000 0.835 210 L CB -1.125 41.003 42.059 0.115 0.000 0.953 210 L HN 0.107 nan 8.230 nan 0.000 0.454 211 G N 1.344 110.177 108.800 0.055 0.000 2.184 211 G HA2 -0.300 3.657 3.960 -0.004 0.000 0.264 211 G HA3 -0.300 3.657 3.960 -0.004 0.000 0.264 211 G C 0.412 175.316 174.900 0.007 0.000 0.975 211 G CA 0.717 45.840 45.100 0.038 0.000 0.642 211 G HN 0.480 nan 8.290 nan 0.000 0.536 212 I N -2.739 117.837 120.570 0.010 0.000 3.474 212 I HA 0.808 4.976 4.170 -0.004 0.000 0.294 212 I C 0.847 176.943 176.117 -0.035 0.000 1.185 212 I CA -0.578 60.715 61.300 -0.012 0.000 1.003 212 I CB 1.003 39.004 38.000 0.002 0.000 1.327 212 I HN 0.031 nan 8.210 nan 0.000 0.541 213 T N 0.730 115.260 114.554 -0.039 0.000 2.946 213 T HA 0.202 4.549 4.350 -0.004 0.000 0.311 213 T C 0.884 175.551 174.700 -0.055 0.000 1.063 213 T CA 0.619 62.691 62.100 -0.047 0.000 1.139 213 T CB 0.374 69.217 68.868 -0.041 0.000 0.994 213 T HN 0.894 nan 8.240 nan 0.000 0.547 214 G N 3.382 112.143 108.800 -0.066 0.000 3.159 214 G HA2 0.027 3.985 3.960 -0.004 0.000 0.232 214 G HA3 0.027 3.985 3.960 -0.004 0.000 0.232 214 G C 1.319 176.178 174.900 -0.069 0.000 1.116 214 G CA -0.292 44.759 45.100 -0.082 0.000 0.767 214 G HN 0.662 nan 8.290 nan 0.000 0.547 215 N N 0.650 119.316 118.700 -0.056 0.000 2.443 215 N HA -0.040 4.697 4.740 -0.004 0.000 0.184 215 N C 1.616 177.101 175.510 -0.043 0.000 1.037 215 N CA 0.572 53.593 53.050 -0.048 0.000 0.896 215 N CB 0.034 38.497 38.487 -0.040 0.000 0.959 215 N HN 0.246 nan 8.380 nan 0.000 0.442 216 L N -0.566 120.632 121.223 -0.043 0.000 2.509 216 L HA 0.151 4.488 4.340 -0.004 0.000 0.222 216 L C -0.034 176.812 176.870 -0.040 0.000 1.123 216 L CA 0.646 55.464 54.840 -0.037 0.000 0.856 216 L CB 0.063 42.102 42.059 -0.034 0.000 0.985 216 L HN -0.093 nan 8.230 nan 0.000 0.456 217 D N 0.052 120.423 120.400 -0.048 0.000 2.411 217 D HA 0.211 4.848 4.640 -0.004 0.000 0.239 217 D C -0.678 175.586 176.300 -0.059 0.000 1.307 217 D CA -0.355 53.613 54.000 -0.052 0.000 0.930 217 D CB 0.784 41.551 40.800 -0.055 0.000 1.395 217 D HN -0.171 nan 8.370 nan 0.000 0.536 218 R N 2.276 122.746 120.500 -0.050 0.000 2.668 218 R HA 0.737 5.074 4.340 -0.004 0.000 0.279 218 R C 0.095 176.379 176.300 -0.028 0.000 0.976 218 R CA -0.906 55.169 56.100 -0.043 0.000 0.978 218 R CB 1.315 31.591 30.300 -0.040 0.000 1.133 218 R HN 0.490 nan 8.270 nan 0.000 0.484 219 I N -1.816 118.758 120.570 0.007 0.000 2.647 219 I HA 0.515 4.683 4.170 -0.004 0.000 0.295 219 I C -2.692 173.529 176.117 0.174 0.000 1.078 219 I CA -3.147 58.164 61.300 0.019 0.000 1.048 219 I CB 2.443 40.318 38.000 -0.209 0.000 1.239 219 I HN 0.143 nan 8.210 nan 0.000 0.421 220 P HA 0.070 nan 4.420 nan 0.000 0.266 220 P C 0.460 177.992 177.300 0.385 0.000 1.195 220 P CA -0.197 63.057 63.100 0.257 0.000 0.768 220 P CB 0.593 32.434 31.700 0.234 0.000 0.838 221 M N 3.347 123.136 119.600 0.315 0.000 2.086 221 M HA -0.145 4.333 4.480 -0.004 0.000 0.261 221 M C 0.795 177.321 176.300 0.377 0.000 1.067 221 M CA 1.681 57.209 55.300 0.380 0.000 1.116 221 M CB -1.106 31.633 32.600 0.232 0.000 1.348 221 M HN 0.334 nan 8.290 nan 0.000 0.407 222 H N 0.074 119.264 119.070 0.201 0.000 2.929 222 H HA 0.317 4.871 4.556 -0.004 0.000 0.317 222 H C 0.873 176.249 175.328 0.080 0.000 1.031 222 H CA 0.630 56.761 56.048 0.139 0.000 1.466 222 H CB 0.601 30.423 29.762 0.100 0.000 1.482 222 H HN 0.573 nan 8.280 nan 0.000 0.561 223 S N 2.760 118.203 115.700 -0.430 0.000 2.181 223 S HA -0.290 4.177 4.470 -0.004 0.000 0.253 223 S C 1.441 175.955 174.600 -0.144 0.000 0.997 223 S CA 0.767 58.710 58.200 -0.428 0.000 2.120 223 S CB -1.901 60.771 63.200 -0.879 0.000 0.775 223 S HN 0.683 nan 8.310 nan 0.000 0.484 224 Y N 1.083 121.320 120.300 -0.105 0.000 2.014 224 Y HA -0.106 4.442 4.550 -0.004 0.000 0.272 224 Y C 2.256 177.941 175.900 -0.359 0.000 1.164 224 Y CA 2.588 60.506 58.100 -0.303 0.000 1.114 224 Y CB -0.554 37.584 38.460 -0.537 0.000 0.961 224 Y HN 0.461 nan 8.280 nan 0.000 0.489 225 F N -1.660 118.416 119.950 0.210 0.000 2.615 225 F HA -0.065 4.460 4.527 -0.004 0.000 0.297 225 F C 2.038 177.894 175.800 0.094 0.000 1.124 225 F CA 0.087 58.160 58.000 0.121 0.000 1.451 225 F CB -0.217 38.837 39.000 0.090 0.000 1.103 225 F HN 0.051 nan 8.300 nan 0.000 0.569 226 I N -0.515 120.192 120.570 0.228 0.000 2.202 226 I HA -0.264 3.904 4.170 -0.004 0.000 0.242 226 I C 2.169 178.239 176.117 -0.080 0.000 1.091 226 I CA 1.848 63.189 61.300 0.068 0.000 1.368 226 I CB -1.096 36.952 38.000 0.079 0.000 1.058 226 I HN 0.092 nan 8.210 nan 0.000 0.410 227 F N 1.048 121.020 119.950 0.036 0.000 2.259 227 F HA -0.103 4.422 4.527 -0.004 0.000 0.298 227 F C 2.548 178.376 175.800 0.048 0.000 1.088 227 F CA 1.089 59.106 58.000 0.028 0.000 1.358 227 F CB -0.423 38.571 39.000 -0.009 0.000 1.040 227 F HN 0.004 nan 8.300 nan 0.000 0.505 228 K N 0.319 120.825 120.400 0.176 0.000 2.097 228 K HA -0.163 4.154 4.320 -0.004 0.000 0.205 228 K C 1.538 178.242 176.600 0.173 0.000 1.050 228 K CA 1.582 57.949 56.287 0.133 0.000 0.938 228 K CB -0.104 32.387 32.500 -0.014 0.000 0.718 228 K HN 0.069 nan 8.250 nan 0.000 0.442 229 D N 0.784 121.262 120.400 0.130 0.000 2.144 229 D HA -0.144 4.493 4.640 -0.004 0.000 0.200 229 D C 1.815 178.115 176.300 0.000 0.000 0.978 229 D CA 0.640 54.691 54.000 0.084 0.000 0.833 229 D CB -0.042 40.783 40.800 0.042 0.000 0.961 229 D HN 0.098 nan 8.370 nan 0.000 0.470 230 L N 0.615 121.802 121.223 -0.060 0.000 2.079 230 L HA -0.158 4.180 4.340 -0.004 0.000 0.210 230 L C 2.424 179.232 176.870 -0.104 0.000 1.081 230 L CA 1.037 55.753 54.840 -0.207 0.000 0.752 230 L CB -0.659 41.307 42.059 -0.156 0.000 0.896 230 L HN -0.077 nan 8.230 nan 0.000 0.433 231 V N -0.661 119.333 119.914 0.132 0.000 2.287 231 V HA -0.326 3.791 4.120 -0.004 0.000 0.248 231 V C 2.486 178.688 176.094 0.179 0.000 1.053 231 V CA 2.255 64.693 62.300 0.230 0.000 1.027 231 V CB -1.196 30.806 31.823 0.299 0.000 0.646 231 V HN 0.696 nan 8.190 nan 0.000 0.447 232 T N -2.730 111.919 114.554 0.157 0.000 2.985 232 T HA -0.043 4.304 4.350 -0.004 0.000 0.266 232 T C 1.802 176.572 174.700 0.116 0.000 1.076 232 T CA 1.075 63.256 62.100 0.134 0.000 1.135 232 T CB -0.103 68.857 68.868 0.153 0.000 0.890 232 T HN 0.221 nan 8.240 nan 0.000 0.480 233 V N 0.685 120.591 119.914 -0.014 0.000 2.343 233 V HA -0.059 4.058 4.120 -0.004 0.000 0.247 233 V C 2.258 178.377 176.094 0.042 0.000 1.051 233 V CA 1.637 63.881 62.300 -0.094 0.000 1.036 233 V CB -0.800 30.828 31.823 -0.326 0.000 0.654 233 V HN 0.490 nan 8.190 nan 0.000 0.451 234 F N -1.008 119.026 119.950 0.140 0.000 2.163 234 F HA -0.140 4.385 4.527 -0.004 0.000 0.297 234 F C 2.202 178.088 175.800 0.143 0.000 1.094 234 F CA 1.084 59.160 58.000 0.128 0.000 1.290 234 F CB -0.302 38.754 39.000 0.093 0.000 1.017 234 F HN 0.151 nan 8.300 nan 0.000 0.483 235 L N -0.013 121.402 121.223 0.319 0.000 2.046 235 L HA -0.226 4.111 4.340 -0.004 0.000 0.208 235 L C 2.111 179.138 176.870 0.262 0.000 1.077 235 L CA 1.637 56.617 54.840 0.233 0.000 0.747 235 L CB -1.098 41.059 42.059 0.162 0.000 0.896 235 L HN 0.191 nan 8.230 nan 0.000 0.432 236 F N -0.370 119.668 119.950 0.146 0.000 2.102 236 F HA -0.242 4.282 4.527 -0.004 0.000 0.298 236 F C 2.241 178.128 175.800 0.145 0.000 1.105 236 F CA 1.976 60.077 58.000 0.168 0.000 1.239 236 F CB -0.181 38.894 39.000 0.124 0.000 0.991 236 F HN 0.066 nan 8.300 nan 0.000 0.474 237 M N 0.008 119.783 119.600 0.292 0.000 2.117 237 M HA -0.207 4.270 4.480 -0.004 0.000 0.262 237 M C 2.350 178.689 176.300 0.066 0.000 1.065 237 M CA 1.445 56.831 55.300 0.143 0.000 1.114 237 M CB -0.607 32.157 32.600 0.274 0.000 1.361 237 M HN 0.354 nan 8.290 nan 0.000 0.408 238 L N 0.656 121.959 121.223 0.133 0.000 1.989 238 L HA -0.262 4.075 4.340 -0.004 0.000 0.211 238 L C 2.280 179.219 176.870 0.114 0.000 1.071 238 L CA 1.815 56.727 54.840 0.120 0.000 0.749 238 L CB -0.298 41.838 42.059 0.128 0.000 0.890 238 L HN 0.315 nan 8.230 nan 0.000 0.431 239 I N -0.580 120.062 120.570 0.120 0.000 2.226 239 I HA -0.319 3.849 4.170 -0.004 0.000 0.245 239 I C 2.486 178.709 176.117 0.176 0.000 1.100 239 I CA 0.833 62.268 61.300 0.225 0.000 1.374 239 I CB -0.322 37.868 38.000 0.317 0.000 1.057 239 I HN 0.310 nan 8.210 nan 0.000 0.413 240 L N 1.464 122.514 121.223 -0.289 0.000 2.079 240 L HA -0.155 4.183 4.340 -0.004 0.000 0.210 240 L C 2.562 179.320 176.870 -0.188 0.000 1.081 240 L CA 2.074 56.454 54.840 -0.766 0.000 0.752 240 L CB -0.811 40.596 42.059 -1.087 0.000 0.896 240 L HN 0.189 nan 8.230 nan 0.000 0.433 241 A N -0.577 122.247 122.820 0.008 0.000 1.902 241 A HA -0.169 4.148 4.320 -0.004 0.000 0.217 241 A C 2.265 180.041 177.584 0.319 0.000 1.181 241 A CA 1.897 54.075 52.037 0.235 0.000 0.623 241 A CB -0.873 18.268 19.000 0.235 0.000 0.818 241 A HN 0.499 nan 8.150 nan 0.000 0.443 242 L N -2.090 119.296 121.223 0.273 0.000 2.042 242 L HA -0.210 4.128 4.340 -0.004 0.000 0.210 242 L C 2.495 179.473 176.870 0.180 0.000 1.076 242 L CA 1.454 56.469 54.840 0.292 0.000 0.749 242 L CB -0.546 41.608 42.059 0.159 0.000 0.893 242 L HN 0.396 nan 8.230 nan 0.000 0.432 243 F N -1.034 118.978 119.950 0.105 0.000 2.128 243 F HA -0.147 4.377 4.527 -0.004 0.000 0.295 243 F C 2.384 178.146 175.800 -0.064 0.000 1.100 243 F CA 1.094 59.126 58.000 0.054 0.000 1.260 243 F CB -0.756 38.300 39.000 0.093 0.000 1.009 243 F HN -0.270 nan 8.300 nan 0.000 0.476 244 V N -0.626 119.315 119.914 0.046 0.000 2.332 244 V HA -0.308 3.810 4.120 -0.004 0.000 0.248 244 V C 1.994 177.845 176.094 -0.407 0.000 1.055 244 V CA 1.963 64.131 62.300 -0.221 0.000 1.038 244 V CB -0.713 30.897 31.823 -0.355 0.000 0.651 244 V HN 0.225 nan 8.190 nan 0.000 0.450 245 F N -2.278 117.598 119.950 -0.123 0.000 2.374 245 F HA 0.112 4.637 4.527 -0.004 0.000 0.291 245 F C 2.007 177.537 175.800 -0.450 0.000 1.084 245 F CA 0.823 58.640 58.000 -0.306 0.000 1.413 245 F CB -0.220 38.484 39.000 -0.493 0.000 1.099 245 F HN 0.081 nan 8.300 nan 0.000 0.534 246 Y N -2.538 117.821 120.300 0.098 0.000 2.507 246 Y HA 0.233 4.781 4.550 -0.004 0.000 0.263 246 Y C 1.167 177.013 175.900 -0.090 0.000 1.093 246 Y CA 0.207 58.304 58.100 -0.005 0.000 1.285 246 Y CB 0.610 39.053 38.460 -0.029 0.000 1.115 246 Y HN -0.186 nan 8.280 nan 0.000 0.533 247 S N 0.392 116.083 115.700 -0.016 0.000 2.593 247 S HA 0.183 4.651 4.470 -0.004 0.000 0.178 247 S C -2.129 172.450 174.600 -0.035 0.000 1.114 247 S CA -0.875 57.285 58.200 -0.066 0.000 1.199 247 S CB 0.216 63.311 63.200 -0.174 0.000 1.564 247 S HN -0.009 nan 8.310 nan 0.000 0.407 248 P HA -0.028 nan 4.420 nan 0.000 0.222 248 P C 0.409 177.605 177.300 -0.173 0.000 1.147 248 P CA 0.976 63.817 63.100 -0.431 0.000 0.790 248 P CB 0.089 30.939 31.700 -1.417 0.000 0.780 249 N N -1.578 117.117 118.700 -0.009 0.000 2.171 249 N HA 0.049 4.787 4.740 -0.004 0.000 0.212 249 N C 1.116 176.737 175.510 0.185 0.000 1.184 249 N CA 0.208 53.361 53.050 0.172 0.000 0.888 249 N CB 0.072 38.713 38.487 0.256 0.000 1.038 249 N HN 0.031 nan 8.380 nan 0.000 0.517 250 T N 1.065 115.721 114.554 0.170 0.000 2.881 250 T HA 0.057 4.404 4.350 -0.004 0.000 0.270 250 T C 1.680 176.488 174.700 0.181 0.000 1.068 250 T CA 0.757 62.957 62.100 0.166 0.000 1.131 250 T CB 0.117 69.088 68.868 0.172 0.000 0.871 250 T HN 0.199 nan 8.240 nan 0.000 0.479 251 L N 0.430 121.795 121.223 0.236 0.000 2.653 251 L HA 0.357 4.694 4.340 -0.004 0.000 0.231 251 L C 1.290 178.340 176.870 0.301 0.000 1.153 251 L CA -0.583 54.392 54.840 0.224 0.000 0.933 251 L CB 0.003 42.203 42.059 0.235 0.000 1.175 251 L HN 0.175 nan 8.230 nan 0.000 0.473 252 G N -1.981 106.978 108.800 0.266 0.000 3.075 252 G HA2 0.360 4.318 3.960 -0.004 0.000 0.253 252 G HA3 0.360 4.318 3.960 -0.004 0.000 0.253 252 G C -1.637 173.422 174.900 0.266 0.000 1.353 252 G CA -0.412 44.863 45.100 0.292 0.000 1.051 252 G HN 0.165 nan 8.290 nan 0.000 0.553 253 H N -0.492 118.700 119.070 0.203 0.000 2.547 253 H HA 0.410 4.964 4.556 -0.004 0.000 0.342 253 H C -1.673 173.772 175.328 0.195 0.000 1.048 253 H CA -1.776 54.378 56.048 0.176 0.000 1.204 253 H CB 2.815 32.676 29.762 0.165 0.000 1.493 253 H HN 0.139 nan 8.280 nan 0.000 0.511 254 P HA -0.165 nan 4.420 nan 0.000 0.218 254 P C 0.646 178.206 177.300 0.435 0.000 1.146 254 P CA 1.050 64.398 63.100 0.413 0.000 0.813 254 P CB 0.327 32.177 31.700 0.250 0.000 0.778 255 D N -1.644 119.071 120.400 0.526 0.000 2.310 255 D HA -0.093 4.544 4.640 -0.004 0.000 0.212 255 D C 1.323 177.707 176.300 0.141 0.000 0.965 255 D CA 0.799 54.944 54.000 0.241 0.000 0.879 255 D CB -0.743 40.085 40.800 0.047 0.000 0.921 255 D HN 0.084 nan 8.370 nan 0.000 0.510 256 N N -0.691 118.090 118.700 0.134 0.000 2.449 256 N HA -0.038 4.699 4.740 -0.004 0.000 0.191 256 N C 0.051 175.600 175.510 0.064 0.000 1.161 256 N CA 0.143 53.201 53.050 0.013 0.000 0.863 256 N CB -0.080 38.337 38.487 -0.117 0.000 0.980 256 N HN 0.278 nan 8.380 nan 0.000 0.458 257 Y N -0.577 119.882 120.300 0.265 0.000 2.571 257 Y HA 0.379 4.926 4.550 -0.005 0.000 0.275 257 Y C -0.073 176.019 175.900 0.321 0.000 1.179 257 Y CA -0.224 58.091 58.100 0.359 0.000 1.242 257 Y CB 0.522 39.125 38.460 0.238 0.000 1.126 257 Y HN -0.092 nan 8.280 nan 0.000 0.524 258 I N 1.212 121.919 120.570 0.229 0.000 2.466 258 I HA 0.329 4.497 4.170 -0.004 0.000 0.289 258 I C -2.614 173.259 176.117 -0.406 0.000 1.026 258 I CA -2.598 58.656 61.300 -0.077 0.000 1.078 258 I CB 2.083 40.081 38.000 -0.004 0.000 1.249 258 I HN -0.184 nan 8.210 nan 0.000 0.429 259 P HA 0.024 nan 4.420 nan 0.000 0.266 259 P C 0.187 177.197 177.300 -0.484 0.000 1.195 259 P CA -0.086 62.494 63.100 -0.867 0.000 0.768 259 P CB 0.499 31.771 31.700 -0.714 0.000 0.838 260 G N 2.140 110.562 108.800 -0.630 0.000 2.353 260 G HA2 0.084 4.042 3.960 -0.004 0.000 0.239 260 G HA3 0.084 4.042 3.960 -0.004 0.000 0.239 260 G C -0.167 174.472 174.900 -0.436 0.000 1.295 260 G CA 0.092 44.760 45.100 -0.720 0.000 0.884 260 G HN 0.497 nan 8.290 nan 0.000 0.537 261 N N 2.414 120.912 118.700 -0.335 0.000 2.531 261 N HA 0.354 5.092 4.740 -0.004 0.000 0.268 261 N C -1.961 173.418 175.510 -0.219 0.000 1.023 261 N CA -2.306 50.629 53.050 -0.192 0.000 0.896 261 N CB 2.447 40.910 38.487 -0.041 0.000 1.233 261 N HN 0.004 nan 8.380 nan 0.000 0.512 262 P HA 0.011 nan 4.420 nan 0.000 0.228 262 P C 0.730 178.129 177.300 0.165 0.000 1.151 262 P CA 0.989 63.911 63.100 -0.296 0.000 0.770 262 P CB 0.357 31.934 31.700 -0.205 0.000 0.786 263 L N -2.865 118.447 121.223 0.147 0.000 2.616 263 L HA 0.186 4.523 4.340 -0.004 0.000 0.229 263 L C 0.182 177.136 176.870 0.140 0.000 1.110 263 L CA -0.016 54.913 54.840 0.149 0.000 0.884 263 L CB 0.453 42.551 42.059 0.066 0.000 1.115 263 L HN -0.286 nan 8.230 nan 0.000 0.481 264 V N -0.482 119.553 119.914 0.202 0.000 2.612 264 V HA 0.285 4.403 4.120 -0.004 0.000 0.301 264 V C -0.428 175.654 176.094 -0.020 0.000 1.059 264 V CA -0.383 61.953 62.300 0.060 0.000 0.886 264 V CB 2.027 33.875 31.823 0.043 0.000 1.007 264 V HN -0.008 nan 8.190 nan 0.000 0.426 265 T N 6.490 120.799 114.554 -0.409 0.000 2.756 265 T HA 0.460 4.808 4.350 -0.004 0.000 0.290 265 T C -2.429 172.071 174.700 -0.333 0.000 0.985 265 T CA -1.060 60.553 62.100 -0.812 0.000 0.955 265 T CB 1.379 69.552 68.868 -1.159 0.000 0.930 265 T HN 0.431 nan 8.240 nan 0.000 0.451 266 P HA 0.192 nan 4.420 nan 0.000 0.266 266 P C 0.475 177.747 177.300 -0.047 0.000 1.195 266 P CA -0.255 62.814 63.100 -0.051 0.000 0.768 266 P CB 0.488 32.199 31.700 0.017 0.000 0.838 267 A N 2.098 124.916 122.820 -0.002 0.000 2.119 267 A HA -0.083 4.235 4.320 -0.004 0.000 0.217 267 A C 1.723 179.361 177.584 0.089 0.000 1.153 267 A CA 1.454 53.508 52.037 0.027 0.000 0.692 267 A CB -0.971 18.048 19.000 0.031 0.000 0.799 267 A HN 0.565 nan 8.150 nan 0.000 0.458 268 S N -0.622 115.142 115.700 0.106 0.000 2.605 268 S HA 0.229 4.696 4.470 -0.004 0.000 0.217 268 S C 0.549 175.280 174.600 0.219 0.000 0.958 268 S CA -0.402 57.902 58.200 0.173 0.000 0.919 268 S CB -0.739 62.583 63.200 0.204 0.000 0.780 268 S HN 0.511 nan 8.310 nan 0.000 0.507 269 I N 2.627 123.259 120.570 0.102 0.000 2.821 269 I HA 0.079 4.247 4.170 -0.004 0.000 0.294 269 I C -1.169 174.997 176.117 0.082 0.000 1.210 269 I CA 0.367 61.689 61.300 0.037 0.000 1.430 269 I CB 0.337 38.335 38.000 -0.004 0.000 1.356 269 I HN 0.046 nan 8.210 nan 0.000 0.563 270 V N 7.889 127.855 119.914 0.087 0.000 2.777 270 V HA 0.394 4.512 4.120 -0.004 0.000 0.306 270 V C -2.223 173.804 176.094 -0.112 0.000 1.112 270 V CA -1.277 61.029 62.300 0.011 0.000 0.917 270 V CB 1.747 33.642 31.823 0.119 0.000 1.018 270 V HN 0.677 nan 8.190 nan 0.000 0.426 271 P HA 0.260 nan 4.420 nan 0.000 0.272 271 P C -0.529 176.547 177.300 -0.374 0.000 1.240 271 P CA -0.442 62.394 63.100 -0.440 0.000 0.791 271 P CB 0.474 31.751 31.700 -0.705 0.000 0.978 272 E N 0.915 120.783 120.200 -0.553 0.000 2.442 272 E HA -0.089 4.258 4.350 -0.004 0.000 0.262 272 E C 1.135 177.306 176.600 -0.716 0.000 1.004 272 E CA 0.084 56.048 56.400 -0.728 0.000 0.928 272 E CB -0.077 28.849 29.700 -1.289 0.000 0.937 272 E HN 0.557 nan 8.360 nan 0.000 0.446 273 W N 4.140 125.153 121.300 -0.478 0.000 2.308 273 W HA -0.341 4.316 4.660 -0.004 0.000 0.301 273 W C 1.002 177.386 176.519 -0.225 0.000 1.220 273 W CA 1.396 58.572 57.345 -0.281 0.000 1.240 273 W CB -0.937 28.459 29.460 -0.107 0.000 1.142 273 W HN 0.765 nan 8.180 nan 0.000 0.521 274 Y N -0.141 119.417 120.300 -1.235 0.000 2.571 274 Y HA 0.197 4.745 4.550 -0.004 0.000 0.294 274 Y C 2.151 177.797 175.900 -0.424 0.000 1.141 274 Y CA 0.673 58.133 58.100 -1.067 0.000 1.308 274 Y CB -1.338 36.155 38.460 -1.611 0.000 1.002 274 Y HN -0.070 nan 8.280 nan 0.000 0.551 275 L N -0.227 120.714 121.223 -0.469 0.000 2.616 275 L HA 0.146 4.484 4.340 -0.004 0.000 0.229 275 L C 1.815 178.608 176.870 -0.128 0.000 1.110 275 L CA -0.008 54.727 54.840 -0.176 0.000 0.884 275 L CB -0.053 41.807 42.059 -0.331 0.000 1.115 275 L HN 0.283 nan 8.230 nan 0.000 0.481 276 L N 0.711 121.806 121.223 -0.214 0.000 2.042 276 L HA -0.165 4.172 4.340 -0.004 0.000 0.210 276 L C -0.235 176.502 176.870 -0.222 0.000 1.076 276 L CA 1.707 56.454 54.840 -0.154 0.000 0.749 276 L CB -1.576 40.402 42.059 -0.136 0.000 0.893 276 L HN 0.233 nan 8.230 nan 0.000 0.432 277 P HA -0.158 nan 4.420 nan 0.000 0.217 277 P C 1.413 178.311 177.300 -0.669 0.000 1.150 277 P CA 1.496 64.107 63.100 -0.816 0.000 0.832 277 P CB 0.001 30.740 31.700 -1.601 0.000 0.787 278 F N -2.902 116.927 119.950 -0.202 0.000 2.206 278 F HA -0.110 4.414 4.527 -0.004 0.000 0.298 278 F C 2.449 178.183 175.800 -0.111 0.000 1.090 278 F CA 0.700 58.603 58.000 -0.162 0.000 1.323 278 F CB -1.093 37.827 39.000 -0.134 0.000 1.028 278 F HN -0.113 nan 8.300 nan 0.000 0.492 279 Y N 1.288 121.541 120.300 -0.078 0.000 2.145 279 Y HA -0.196 4.352 4.550 -0.004 0.000 0.286 279 Y C 2.343 178.175 175.900 -0.113 0.000 1.145 279 Y CA 1.007 59.045 58.100 -0.103 0.000 1.148 279 Y CB -0.817 37.570 38.460 -0.121 0.000 0.981 279 Y HN -0.021 nan 8.280 nan 0.000 0.507 280 A N 0.549 123.279 122.820 -0.149 0.000 1.908 280 A HA -0.181 4.137 4.320 -0.004 0.000 0.218 280 A C 2.354 179.818 177.584 -0.201 0.000 1.181 280 A CA 2.003 53.892 52.037 -0.248 0.000 0.627 280 A CB -1.182 17.698 19.000 -0.202 0.000 0.818 280 A HN 0.591 nan 8.150 nan 0.000 0.445 281 I N -0.756 119.716 120.570 -0.163 0.000 2.179 281 I HA -0.265 3.902 4.170 -0.004 0.000 0.242 281 I C 2.531 178.615 176.117 -0.056 0.000 1.088 281 I CA 1.629 62.877 61.300 -0.087 0.000 1.357 281 I CB -0.274 37.673 38.000 -0.088 0.000 1.051 281 I HN 0.476 nan 8.210 nan 0.000 0.409 282 L N 0.620 121.792 121.223 -0.084 0.000 2.046 282 L HA -0.228 4.110 4.340 -0.004 0.000 0.208 282 L C 2.719 179.514 176.870 -0.125 0.000 1.077 282 L CA 1.604 56.392 54.840 -0.087 0.000 0.747 282 L CB -0.315 41.687 42.059 -0.094 0.000 0.896 282 L HN 0.071 nan 8.230 nan 0.000 0.432 283 R N -0.831 119.530 120.500 -0.232 0.000 2.152 283 R HA -0.105 4.232 4.340 -0.004 0.000 0.232 283 R C 2.168 178.388 176.300 -0.133 0.000 1.117 283 R CA 1.346 57.299 56.100 -0.245 0.000 0.981 283 R CB -0.099 29.940 30.300 -0.436 0.000 0.870 283 R HN 0.397 nan 8.270 nan 0.000 0.451 284 S N 0.045 115.687 115.700 -0.096 0.000 2.515 284 S HA 0.043 4.511 4.470 -0.004 0.000 0.231 284 S C 0.499 175.091 174.600 -0.013 0.000 0.987 284 S CA 0.480 58.657 58.200 -0.038 0.000 0.936 284 S CB 0.159 63.355 63.200 -0.007 0.000 0.766 284 S HN 0.132 nan 8.310 nan 0.000 0.528 285 I N 3.296 123.854 120.570 -0.019 0.000 2.307 285 I HA 0.242 4.409 4.170 -0.004 0.000 0.289 285 I C -2.087 174.020 176.117 -0.017 0.000 1.021 285 I CA -2.697 58.599 61.300 -0.007 0.000 1.224 285 I CB 0.700 38.700 38.000 0.000 0.000 1.376 285 I HN -0.090 nan 8.210 nan 0.000 0.470 286 P HA 0.060 nan 4.420 nan 0.000 0.271 286 P C -0.361 176.933 177.300 -0.009 0.000 1.535 286 P CA 0.392 63.485 63.100 -0.012 0.000 0.820 286 P CB 0.007 31.702 31.700 -0.008 0.000 1.606 287 D N -0.578 119.816 120.400 -0.010 0.000 2.879 287 D HA 0.154 4.791 4.640 -0.004 0.000 0.236 287 D C 1.088 177.383 176.300 -0.008 0.000 1.171 287 D CA -0.779 53.216 54.000 -0.008 0.000 0.868 287 D CB 1.988 42.783 40.800 -0.008 0.000 1.598 287 D HN -0.305 nan 8.370 nan 0.000 0.497 288 K N 2.716 123.113 120.400 -0.005 0.000 1.978 288 K HA -0.166 4.152 4.320 -0.004 0.000 0.214 288 K C 1.723 178.319 176.600 -0.006 0.000 1.049 288 K CA 1.426 57.711 56.287 -0.003 0.000 0.939 288 K CB -0.222 32.279 32.500 0.002 0.000 0.721 288 K HN 0.443 nan 8.250 nan 0.000 0.441 289 L N 1.422 122.639 121.223 -0.011 0.000 1.989 289 L HA -0.127 4.210 4.340 -0.004 0.000 0.211 289 L C 2.075 178.943 176.870 -0.003 0.000 1.071 289 L CA 1.647 56.480 54.840 -0.013 0.000 0.749 289 L CB -0.440 41.603 42.059 -0.027 0.000 0.890 289 L HN 0.318 nan 8.230 nan 0.000 0.431 290 L N -0.766 120.454 121.223 -0.005 0.000 2.201 290 L HA -0.084 4.254 4.340 -0.004 0.000 0.212 290 L C 2.478 179.352 176.870 0.007 0.000 1.105 290 L CA 0.931 55.770 54.840 -0.001 0.000 0.775 290 L CB -1.297 40.757 42.059 -0.007 0.000 0.913 290 L HN 0.484 nan 8.230 nan 0.000 0.440 291 G N 0.145 108.945 108.800 -0.000 0.000 2.433 291 G HA2 -0.247 3.710 3.960 -0.004 0.000 0.216 291 G HA3 -0.247 3.710 3.960 -0.004 0.000 0.216 291 G C 1.681 176.578 174.900 -0.004 0.000 1.186 291 G CA 1.080 46.176 45.100 -0.007 0.000 0.779 291 G HN 0.308 nan 8.290 nan 0.000 0.543 292 V N -0.174 119.743 119.914 0.004 0.000 2.515 292 V HA 0.001 4.119 4.120 -0.004 0.000 0.250 292 V C 2.542 178.722 176.094 0.142 0.000 1.058 292 V CA 1.479 63.793 62.300 0.024 0.000 1.064 292 V CB -0.351 31.496 31.823 0.040 0.000 0.675 292 V HN 0.397 nan 8.190 nan 0.000 0.461 293 I N 0.937 121.576 120.570 0.115 0.000 2.202 293 I HA -0.180 3.987 4.170 -0.004 0.000 0.242 293 I C 2.713 178.919 176.117 0.148 0.000 1.091 293 I CA 2.088 63.471 61.300 0.139 0.000 1.368 293 I CB -0.697 37.338 38.000 0.058 0.000 1.058 293 I HN 0.324 nan 8.210 nan 0.000 0.410 294 T N 0.768 115.379 114.554 0.096 0.000 2.788 294 T HA -0.224 4.124 4.350 -0.004 0.000 0.268 294 T C 1.857 176.705 174.700 0.246 0.000 1.044 294 T CA 1.394 63.571 62.100 0.129 0.000 1.139 294 T CB -0.200 68.714 68.868 0.076 0.000 0.867 294 T HN 0.340 nan 8.240 nan 0.000 0.454 295 M N -0.003 119.660 119.600 0.106 0.000 2.099 295 M HA -0.035 4.442 4.480 -0.004 0.000 0.262 295 M C 1.729 178.013 176.300 -0.026 0.000 1.067 295 M CA 1.750 57.056 55.300 0.010 0.000 1.124 295 M CB -0.266 32.230 32.600 -0.173 0.000 1.353 295 M HN 0.224 nan 8.290 nan 0.000 0.410 296 F N 0.330 120.311 119.950 0.051 0.000 2.216 296 F HA -0.116 4.408 4.527 -0.004 0.000 0.300 296 F C 2.531 178.391 175.800 0.100 0.000 1.085 296 F CA 1.133 59.144 58.000 0.019 0.000 1.326 296 F CB -0.455 38.531 39.000 -0.024 0.000 1.027 296 F HN 0.275 nan 8.300 nan 0.000 0.497 297 A N -0.122 122.907 122.820 0.348 0.000 2.015 297 A HA -0.030 4.287 4.320 -0.004 0.000 0.219 297 A C 2.306 180.187 177.584 0.496 0.000 1.163 297 A CA 1.317 53.578 52.037 0.374 0.000 0.646 297 A CB -1.038 18.155 19.000 0.322 0.000 0.806 297 A HN 0.299 nan 8.150 nan 0.000 0.448 298 A N -0.268 122.833 122.820 0.469 0.000 2.019 298 A HA -0.008 4.309 4.320 -0.004 0.000 0.219 298 A C 2.017 179.815 177.584 0.356 0.000 1.164 298 A CA 1.442 53.646 52.037 0.278 0.000 0.644 298 A CB -0.434 18.601 19.000 0.058 0.000 0.805 298 A HN 0.522 nan 8.150 nan 0.000 0.449 299 I N -0.931 119.800 120.570 0.268 0.000 2.429 299 I HA -0.090 4.078 4.170 -0.004 0.000 0.247 299 I C 2.058 178.274 176.117 0.165 0.000 1.099 299 I CA 0.571 62.013 61.300 0.237 0.000 1.422 299 I CB -0.235 37.834 38.000 0.114 0.000 1.112 299 I HN 0.215 nan 8.210 nan 0.000 0.430 300 L N 0.176 121.496 121.223 0.162 0.000 2.191 300 L HA -0.151 4.186 4.340 -0.004 0.000 0.212 300 L C 2.525 179.435 176.870 0.068 0.000 1.103 300 L CA 0.570 55.480 54.840 0.116 0.000 0.769 300 L CB -0.529 41.606 42.059 0.127 0.000 0.908 300 L HN 0.149 nan 8.230 nan 0.000 0.438 301 V N 0.156 120.093 119.914 0.039 0.000 2.867 301 V HA -0.222 3.896 4.120 -0.004 0.000 0.260 301 V C 2.243 178.117 176.094 -0.367 0.000 1.099 301 V CA 1.148 63.375 62.300 -0.120 0.000 1.122 301 V CB -0.062 31.701 31.823 -0.100 0.000 0.708 301 V HN 0.280 nan 8.190 nan 0.000 0.490 302 L N -0.537 120.524 121.223 -0.270 0.000 2.265 302 L HA -0.075 4.263 4.340 -0.004 0.000 0.215 302 L C 2.112 179.108 176.870 0.210 0.000 1.117 302 L CA 1.736 56.515 54.840 -0.103 0.000 0.782 302 L CB -0.765 41.309 42.059 0.026 0.000 0.914 302 L HN 0.306 nan 8.230 nan 0.000 0.441 303 L N -2.273 119.039 121.223 0.149 0.000 2.376 303 L HA -0.093 4.245 4.340 -0.004 0.000 0.219 303 L C 2.241 179.272 176.870 0.269 0.000 1.133 303 L CA 0.090 55.082 54.840 0.253 0.000 0.816 303 L CB -0.316 41.855 42.059 0.187 0.000 0.933 303 L HN 0.043 nan 8.230 nan 0.000 0.449 304 V N -0.423 119.589 119.914 0.163 0.000 2.951 304 V HA -0.172 3.945 4.120 -0.004 0.000 0.255 304 V C 2.260 178.426 176.094 0.120 0.000 1.088 304 V CA 0.659 63.091 62.300 0.221 0.000 1.109 304 V CB 0.204 32.095 31.823 0.113 0.000 0.724 304 V HN 0.255 nan 8.190 nan 0.000 0.471 305 L N 1.065 122.238 121.223 -0.083 0.000 2.081 305 L HA -0.116 4.222 4.340 -0.004 0.000 0.212 305 L C -0.227 176.442 176.870 -0.335 0.000 1.080 305 L CA 2.480 57.109 54.840 -0.351 0.000 0.754 305 L CB -1.797 39.763 42.059 -0.832 0.000 0.893 305 L HN 0.292 nan 8.230 nan 0.000 0.433 306 P HA -0.129 nan 4.420 nan 0.000 0.220 306 P C 1.289 178.283 177.300 -0.510 0.000 1.148 306 P CA 1.465 64.333 63.100 -0.387 0.000 0.803 306 P CB -0.031 31.259 31.700 -0.682 0.000 0.782 307 F N -1.284 118.670 119.950 0.007 0.000 2.446 307 F HA 0.008 4.532 4.527 -0.004 0.000 0.292 307 F C 2.280 178.068 175.800 -0.021 0.000 1.096 307 F CA 1.260 59.259 58.000 -0.003 0.000 1.438 307 F CB -1.566 37.436 39.000 0.002 0.000 1.107 307 F HN -0.104 nan 8.300 nan 0.000 0.546 308 T N -3.103 111.509 114.554 0.096 0.000 3.088 308 T HA -0.050 4.298 4.350 -0.004 0.000 0.259 308 T C 0.544 175.216 174.700 -0.046 0.000 1.122 308 T CA 0.178 62.288 62.100 0.017 0.000 1.095 308 T CB -0.424 68.438 68.868 -0.011 0.000 0.930 308 T HN -0.026 nan 8.240 nan 0.000 0.508 309 D N 1.514 121.885 120.400 -0.048 0.000 2.374 309 D HA 0.169 4.807 4.640 -0.004 0.000 0.240 309 D C 1.013 177.297 176.300 -0.027 0.000 1.229 309 D CA -0.548 53.428 54.000 -0.041 0.000 0.895 309 D CB 0.678 41.509 40.800 0.052 0.000 1.046 309 D HN 0.020 nan 8.370 nan 0.000 0.498 310 R N 2.076 122.557 120.500 -0.032 0.000 2.297 310 R HA 0.045 4.383 4.340 -0.004 0.000 0.197 310 R C 0.942 177.233 176.300 -0.015 0.000 0.943 310 R CA -0.098 55.991 56.100 -0.019 0.000 1.038 310 R CB -0.629 29.660 30.300 -0.018 0.000 0.957 310 R HN 0.334 nan 8.270 nan 0.000 0.484 311 S N 0.224 115.915 115.700 -0.014 0.000 2.560 311 S HA -0.028 4.439 4.470 -0.004 0.000 0.276 311 S C 1.214 175.804 174.600 -0.017 0.000 1.350 311 S CA -0.059 58.143 58.200 0.003 0.000 1.024 311 S CB 0.923 64.128 63.200 0.007 0.000 0.864 311 S HN 0.038 nan 8.310 nan 0.000 0.536 312 V N 3.726 123.634 119.914 -0.010 0.000 3.660 312 V HA 0.288 4.406 4.120 -0.004 0.000 0.276 312 V C 0.286 176.339 176.094 -0.067 0.000 1.317 312 V CA 0.748 63.025 62.300 -0.038 0.000 1.097 312 V CB 0.645 32.453 31.823 -0.026 0.000 0.863 312 V HN 0.684 nan 8.190 nan 0.000 0.438 313 V N 0.332 120.206 119.914 -0.067 0.000 2.680 313 V HA 0.617 4.734 4.120 -0.004 0.000 0.309 313 V C -0.257 175.790 176.094 -0.077 0.000 1.052 313 V CA -0.987 61.265 62.300 -0.079 0.000 0.908 313 V CB 1.844 33.605 31.823 -0.105 0.000 1.001 313 V HN 0.389 nan 8.190 nan 0.000 0.431 314 R N 3.957 124.405 120.500 -0.087 0.000 2.265 314 R HA 0.648 4.986 4.340 -0.004 0.000 0.314 314 R C 0.282 176.523 176.300 -0.099 0.000 1.053 314 R CA 0.940 56.963 56.100 -0.129 0.000 0.931 314 R CB 0.548 30.765 30.300 -0.137 0.000 1.024 314 R HN 2.098 nan 8.270 nan 0.000 0.457 315 G N 2.929 111.632 108.800 -0.162 0.000 2.699 315 G HA2 -0.219 3.739 3.960 -0.004 0.000 0.686 315 G HA3 -0.219 3.739 3.960 -0.004 0.000 0.686 315 G C -0.436 174.295 174.900 -0.282 0.000 1.301 315 G CA -0.502 44.481 45.100 -0.195 0.000 0.816 315 G HN 0.676 nan 8.290 nan 0.000 0.595 316 N N -0.395 117.947 118.700 -0.598 0.000 2.280 316 N HA 0.073 4.811 4.740 -0.004 0.000 0.192 316 N C 2.236 177.462 175.510 -0.474 0.000 1.109 316 N CA 1.008 53.677 53.050 -0.635 0.000 0.855 316 N CB 0.144 37.972 38.487 -1.097 0.000 0.974 316 N HN 0.598 nan 8.380 nan 0.000 0.482 317 T N -0.003 114.314 114.554 -0.395 0.000 2.699 317 T HA -0.109 4.238 4.350 -0.004 0.000 0.268 317 T C 0.812 175.298 174.700 -0.357 0.000 1.036 317 T CA 1.259 63.142 62.100 -0.361 0.000 1.147 317 T CB -0.256 68.269 68.868 -0.573 0.000 0.862 317 T HN 0.304 nan 8.240 nan 0.000 0.446 318 F N 0.904 120.906 119.950 0.086 0.000 2.850 318 F HA 0.386 4.911 4.527 -0.004 0.000 0.306 318 F C 0.362 176.297 175.800 0.225 0.000 1.162 318 F CA -0.666 57.423 58.000 0.149 0.000 1.327 318 F CB 0.293 39.374 39.000 0.135 0.000 0.953 318 F HN -0.244 nan 8.300 nan 0.000 0.507 319 K N 0.607 121.152 120.400 0.242 0.000 2.572 319 K HA 0.323 4.641 4.320 -0.004 0.000 0.244 319 K C 0.613 177.295 176.600 0.136 0.000 0.965 319 K CA -0.310 56.095 56.287 0.197 0.000 0.943 319 K CB 2.390 34.974 32.500 0.140 0.000 1.154 319 K HN -0.032 nan 8.250 nan 0.000 0.447 320 V N 2.490 122.478 119.914 0.124 0.000 2.287 320 V HA -0.279 3.839 4.120 -0.004 0.000 0.248 320 V C 1.787 177.984 176.094 0.172 0.000 1.053 320 V CA 1.719 64.096 62.300 0.128 0.000 1.027 320 V CB -0.323 31.542 31.823 0.069 0.000 0.646 320 V HN 0.617 nan 8.190 nan 0.000 0.447 321 L N -0.153 121.166 121.223 0.159 0.000 2.072 321 L HA -0.062 4.275 4.340 -0.004 0.000 0.205 321 L C 2.596 179.724 176.870 0.430 0.000 1.079 321 L CA 1.772 56.782 54.840 0.284 0.000 0.752 321 L CB -1.168 41.032 42.059 0.236 0.000 0.906 321 L HN 0.228 nan 8.230 nan 0.000 0.436 322 S N -0.716 115.143 115.700 0.264 0.000 2.382 322 S HA -0.174 4.294 4.470 -0.004 0.000 0.228 322 S C 1.957 176.698 174.600 0.234 0.000 1.027 322 S CA 1.104 59.437 58.200 0.221 0.000 0.991 322 S CB -0.110 63.121 63.200 0.051 0.000 0.823 322 S HN 0.376 nan 8.310 nan 0.000 0.469 323 K N 0.330 120.854 120.400 0.206 0.000 2.057 323 K HA -0.049 4.269 4.320 -0.004 0.000 0.207 323 K C 1.805 178.697 176.600 0.486 0.000 1.049 323 K CA 1.339 57.798 56.287 0.287 0.000 0.931 323 K CB -0.302 32.392 32.500 0.323 0.000 0.714 323 K HN 0.327 nan 8.250 nan 0.000 0.440 324 F N 0.565 120.679 119.950 0.273 0.000 2.069 324 F HA -0.205 4.320 4.527 -0.004 0.000 0.298 324 F C 1.688 177.546 175.800 0.095 0.000 1.113 324 F CA 1.543 59.636 58.000 0.156 0.000 1.214 324 F CB -0.188 38.770 39.000 -0.070 0.000 0.978 324 F HN -0.089 nan 8.300 nan 0.000 0.474 325 F N -0.968 119.171 119.950 0.314 0.000 2.365 325 F HA -0.122 4.402 4.527 -0.004 0.000 0.300 325 F C 2.098 177.951 175.800 0.087 0.000 1.090 325 F CA 1.004 59.121 58.000 0.195 0.000 1.408 325 F CB -0.783 38.401 39.000 0.306 0.000 1.060 325 F HN 0.104 nan 8.300 nan 0.000 0.534 326 F N -0.042 119.956 119.950 0.081 0.000 2.113 326 F HA -0.192 4.333 4.527 -0.004 0.000 0.297 326 F C 1.863 177.444 175.800 -0.366 0.000 1.103 326 F CA 1.554 59.421 58.000 -0.222 0.000 1.248 326 F CB -0.786 38.014 39.000 -0.334 0.000 0.999 326 F HN -0.109 nan 8.300 nan 0.000 0.475 327 F N 0.024 119.928 119.950 -0.077 0.000 2.365 327 F HA -0.165 4.359 4.527 -0.004 0.000 0.300 327 F C 2.242 177.919 175.800 -0.205 0.000 1.090 327 F CA 0.323 58.200 58.000 -0.204 0.000 1.408 327 F CB -0.406 38.628 39.000 0.057 0.000 1.060 327 F HN -0.000 nan 8.300 nan 0.000 0.534 328 I N -0.700 119.792 120.570 -0.130 0.000 2.252 328 I HA -0.302 3.866 4.170 -0.004 0.000 0.245 328 I C 2.400 178.419 176.117 -0.164 0.000 1.102 328 I CA 1.499 62.726 61.300 -0.122 0.000 1.385 328 I CB -1.157 36.779 38.000 -0.107 0.000 1.064 328 I HN 0.136 nan 8.210 nan 0.000 0.414 329 F N 1.577 121.229 119.950 -0.498 0.000 2.095 329 F HA -0.210 4.315 4.527 -0.004 0.000 0.298 329 F C 2.459 177.894 175.800 -0.608 0.000 1.104 329 F CA 1.563 59.124 58.000 -0.732 0.000 1.232 329 F CB -0.424 37.687 39.000 -1.481 0.000 0.987 329 F HN -0.200 nan 8.300 nan 0.000 0.475 330 V N 0.059 119.500 119.914 -0.788 0.000 2.261 330 V HA -0.329 3.789 4.120 -0.004 0.000 0.246 330 V C 2.275 178.015 176.094 -0.589 0.000 1.047 330 V CA 2.335 64.154 62.300 -0.801 0.000 1.015 330 V CB -0.924 30.337 31.823 -0.936 0.000 0.642 330 V HN 0.335 nan 8.190 nan 0.000 0.446 331 F N 0.235 120.048 119.950 -0.229 0.000 2.293 331 F HA -0.104 4.421 4.527 -0.004 0.000 0.300 331 F C 2.417 178.113 175.800 -0.173 0.000 1.086 331 F CA 1.415 59.325 58.000 -0.150 0.000 1.375 331 F CB -0.398 38.538 39.000 -0.107 0.000 1.045 331 F HN 0.207 nan 8.300 nan 0.000 0.516 332 N N 0.359 118.998 118.700 -0.102 0.000 2.270 332 N HA -0.216 4.521 4.740 -0.004 0.000 0.181 332 N C 1.976 177.384 175.510 -0.169 0.000 1.016 332 N CA 0.891 53.869 53.050 -0.120 0.000 0.870 332 N CB -0.228 38.170 38.487 -0.148 0.000 0.979 332 N HN 0.332 nan 8.380 nan 0.000 0.431 333 F N 1.383 121.043 119.950 -0.484 0.000 2.146 333 F HA -0.107 4.418 4.527 -0.004 0.000 0.298 333 F C 2.232 177.831 175.800 -0.336 0.000 1.096 333 F CA 0.822 58.532 58.000 -0.484 0.000 1.275 333 F CB -0.068 38.530 39.000 -0.670 0.000 1.008 333 F HN -0.182 nan 8.300 nan 0.000 0.480 334 V N 0.675 120.488 119.914 -0.168 0.000 2.407 334 V HA -0.292 3.826 4.120 -0.004 0.000 0.248 334 V C 2.381 178.375 176.094 -0.166 0.000 1.055 334 V CA 1.460 63.669 62.300 -0.152 0.000 1.049 334 V CB -0.698 31.126 31.823 0.001 0.000 0.662 334 V HN 0.398 nan 8.190 nan 0.000 0.455 335 L N -0.437 120.712 121.223 -0.124 0.000 2.017 335 L HA -0.127 4.210 4.340 -0.004 0.000 0.208 335 L C 2.436 179.204 176.870 -0.170 0.000 1.073 335 L CA 2.026 56.802 54.840 -0.106 0.000 0.745 335 L CB -0.803 41.223 42.059 -0.054 0.000 0.894 335 L HN 0.255 nan 8.230 nan 0.000 0.432 336 L N 0.427 121.501 121.223 -0.248 0.000 2.081 336 L HA -0.149 4.189 4.340 -0.004 0.000 0.212 336 L C 2.663 179.333 176.870 -0.333 0.000 1.080 336 L CA 1.991 56.647 54.840 -0.306 0.000 0.754 336 L CB -1.942 39.846 42.059 -0.451 0.000 0.893 336 L HN 0.327 nan 8.230 nan 0.000 0.433 337 G N -1.847 106.715 108.800 -0.397 0.000 2.402 337 G HA2 -0.307 3.650 3.960 -0.004 0.000 0.216 337 G HA3 -0.307 3.650 3.960 -0.004 0.000 0.216 337 G C 1.520 176.307 174.900 -0.187 0.000 1.162 337 G CA 0.701 45.614 45.100 -0.312 0.000 0.777 337 G HN 0.390 nan 8.290 nan 0.000 0.539 338 Q N 0.167 119.865 119.800 -0.171 0.000 2.167 338 Q HA 0.008 4.345 4.340 -0.004 0.000 0.202 338 Q C 2.360 178.245 176.000 -0.192 0.000 0.970 338 Q CA 0.828 56.541 55.803 -0.150 0.000 0.855 338 Q CB -0.253 28.413 28.738 -0.120 0.000 0.911 338 Q HN 0.391 nan 8.270 nan 0.000 0.438 339 I N -0.325 120.136 120.570 -0.181 0.000 2.252 339 I HA -0.093 4.075 4.170 -0.004 0.000 0.245 339 I C 2.091 178.110 176.117 -0.164 0.000 1.102 339 I CA 1.449 62.635 61.300 -0.189 0.000 1.385 339 I CB -1.646 36.282 38.000 -0.120 0.000 1.064 339 I HN 0.365 nan 8.210 nan 0.000 0.414 340 G N 0.679 109.412 108.800 -0.112 0.000 2.450 340 G HA2 -0.195 3.762 3.960 -0.004 0.000 0.220 340 G HA3 -0.195 3.762 3.960 -0.004 0.000 0.220 340 G C 1.656 176.594 174.900 0.064 0.000 1.130 340 G CA 0.816 45.941 45.100 0.042 0.000 0.760 340 G HN 0.490 nan 8.290 nan 0.000 0.557 341 A N -1.035 121.741 122.820 -0.074 0.000 2.238 341 A HA 0.354 4.672 4.320 -0.004 0.000 0.208 341 A C 1.053 178.507 177.584 -0.217 0.000 1.177 341 A CA 0.307 52.275 52.037 -0.115 0.000 0.804 341 A CB -0.360 18.568 19.000 -0.120 0.000 0.823 341 A HN 0.356 nan 8.150 nan 0.000 0.482 342 C N -0.416 118.717 119.300 -0.279 0.000 2.345 342 C HA 0.524 4.982 4.460 -0.004 0.000 0.370 342 C C 0.449 175.269 174.990 -0.283 0.000 1.209 342 C CA -1.095 57.665 59.018 -0.430 0.000 2.133 342 C CB 0.370 27.616 27.740 -0.823 0.000 2.293 342 C HN 0.570 nan 8.230 nan 0.000 0.544 343 H N -0.011 119.042 119.070 -0.028 0.000 2.615 343 H HA 0.149 4.703 4.556 -0.004 0.000 0.363 343 H C -0.223 175.185 175.328 0.135 0.000 1.148 343 H CA 0.138 56.234 56.048 0.081 0.000 1.401 343 H CB 0.602 30.434 29.762 0.116 0.000 1.461 343 H HN 0.361 nan 8.280 nan 0.000 0.588 344 V N 3.682 123.729 119.914 0.221 0.000 2.157 344 V HA 0.043 4.161 4.120 -0.004 0.000 0.241 344 V C 0.507 176.688 176.094 0.145 0.000 1.349 344 V CA 0.418 62.800 62.300 0.136 0.000 1.319 344 V CB -1.223 30.640 31.823 0.066 0.000 1.421 344 V HN 0.629 nan 8.190 nan 0.000 0.501 345 E N 1.624 121.948 120.200 0.207 0.000 2.369 345 E HA 0.435 4.782 4.350 -0.004 0.000 0.270 345 E C 0.655 177.248 176.600 -0.013 0.000 0.909 345 E CA -0.924 55.535 56.400 0.098 0.000 0.775 345 E CB 2.565 32.336 29.700 0.119 0.000 1.270 345 E HN 0.036 nan 8.360 nan 0.000 0.445 346 V N 2.645 122.514 119.914 -0.076 0.000 2.256 346 V HA -0.308 3.810 4.120 -0.004 0.000 0.256 346 V C -0.668 175.337 176.094 -0.148 0.000 1.060 346 V CA 2.793 65.031 62.300 -0.105 0.000 1.081 346 V CB -1.340 30.424 31.823 -0.098 0.000 0.709 346 V HN 0.809 nan 8.190 nan 0.000 0.471 347 P HA -0.177 nan 4.420 nan 0.000 0.217 347 P C 1.515 178.741 177.300 -0.123 0.000 1.150 347 P CA 1.930 64.883 63.100 -0.244 0.000 0.832 347 P CB -0.222 31.265 31.700 -0.355 0.000 0.787 348 Y N 0.171 120.471 120.300 -0.000 0.000 2.181 348 Y HA -0.161 4.387 4.550 -0.004 0.000 0.288 348 Y C 2.700 178.591 175.900 -0.016 0.000 1.146 348 Y CA 0.247 58.343 58.100 -0.008 0.000 1.164 348 Y CB -1.284 37.174 38.460 -0.003 0.000 0.982 348 Y HN -0.264 nan 8.280 nan 0.000 0.515 349 V N 0.540 120.529 119.914 0.126 0.000 2.287 349 V HA -0.316 3.802 4.120 -0.004 0.000 0.248 349 V C 2.284 178.401 176.094 0.039 0.000 1.053 349 V CA 1.663 63.998 62.300 0.059 0.000 1.027 349 V CB -0.648 31.193 31.823 0.031 0.000 0.646 349 V HN 0.447 nan 8.190 nan 0.000 0.447 350 L N -0.821 120.420 121.223 0.029 0.000 2.072 350 L HA -0.132 4.206 4.340 -0.004 0.000 0.205 350 L C 2.378 179.272 176.870 0.040 0.000 1.079 350 L CA 2.006 56.859 54.840 0.023 0.000 0.752 350 L CB -0.289 41.773 42.059 0.005 0.000 0.906 350 L HN 0.328 nan 8.230 nan 0.000 0.436 351 M N -0.616 119.017 119.600 0.055 0.000 2.159 351 M HA -0.144 4.334 4.480 -0.004 0.000 0.263 351 M C 2.104 178.439 176.300 0.059 0.000 1.063 351 M CA 1.817 57.156 55.300 0.065 0.000 1.110 351 M CB -0.860 31.795 32.600 0.092 0.000 1.374 351 M HN 0.342 nan 8.290 nan 0.000 0.411 352 G N -0.311 108.518 108.800 0.049 0.000 2.408 352 G HA2 -0.200 3.757 3.960 -0.004 0.000 0.217 352 G HA3 -0.200 3.757 3.960 -0.004 0.000 0.217 352 G C 1.418 176.344 174.900 0.043 0.000 1.150 352 G CA 0.450 45.561 45.100 0.019 0.000 0.776 352 G HN 0.485 nan 8.290 nan 0.000 0.542 353 Q N -0.350 119.484 119.800 0.055 0.000 2.119 353 Q HA 0.082 4.420 4.340 -0.004 0.000 0.201 353 Q C 2.531 178.614 176.000 0.139 0.000 0.972 353 Q CA 0.746 56.599 55.803 0.084 0.000 0.847 353 Q CB -0.102 28.669 28.738 0.054 0.000 0.903 353 Q HN 0.517 nan 8.270 nan 0.000 0.433 354 I N 0.373 121.016 120.570 0.120 0.000 2.286 354 I HA -0.199 3.968 4.170 -0.004 0.000 0.245 354 I C 2.364 178.620 176.117 0.231 0.000 1.104 354 I CA 0.751 62.151 61.300 0.168 0.000 1.397 354 I CB -0.310 37.755 38.000 0.109 0.000 1.072 354 I HN 0.137 nan 8.210 nan 0.000 0.417 355 A N 0.396 123.307 122.820 0.152 0.000 1.933 355 A HA -0.191 4.127 4.320 -0.004 0.000 0.218 355 A C 2.366 180.056 177.584 0.177 0.000 1.175 355 A CA 2.334 54.447 52.037 0.127 0.000 0.628 355 A CB -1.034 17.989 19.000 0.038 0.000 0.814 355 A HN 0.361 nan 8.150 nan 0.000 0.444 356 T N -0.819 113.846 114.554 0.186 0.000 2.746 356 T HA -0.133 4.215 4.350 -0.004 0.000 0.267 356 T C 1.593 176.559 174.700 0.444 0.000 1.039 356 T CA 1.589 63.842 62.100 0.255 0.000 1.142 356 T CB -0.385 68.624 68.868 0.234 0.000 0.866 356 T HN 0.503 nan 8.240 nan 0.000 0.444 357 F N 1.728 121.842 119.950 0.274 0.000 2.102 357 F HA -0.028 4.496 4.527 -0.004 0.000 0.298 357 F C 1.973 177.964 175.800 0.319 0.000 1.105 357 F CA 0.984 59.160 58.000 0.292 0.000 1.239 357 F CB -0.483 38.625 39.000 0.180 0.000 0.991 357 F HN 0.077 nan 8.300 nan 0.000 0.474 358 I N -0.776 119.955 120.570 0.268 0.000 2.264 358 I HA -0.352 3.815 4.170 -0.004 0.000 0.248 358 I C 2.293 178.510 176.117 0.166 0.000 1.111 358 I CA 1.758 63.156 61.300 0.164 0.000 1.382 358 I CB -0.781 37.347 38.000 0.213 0.000 1.060 358 I HN 0.270 nan 8.210 nan 0.000 0.418 359 Y N 1.212 121.572 120.300 0.100 0.000 2.097 359 Y HA -0.310 4.238 4.550 -0.004 0.000 0.282 359 Y C 2.266 178.298 175.900 0.220 0.000 1.152 359 Y CA 1.893 60.069 58.100 0.126 0.000 1.136 359 Y CB -0.448 38.003 38.460 -0.016 0.000 0.975 359 Y HN -0.042 nan 8.280 nan 0.000 0.498 360 F N -0.381 119.813 119.950 0.407 0.000 2.206 360 F HA -0.078 4.446 4.527 -0.004 0.000 0.298 360 F C 2.552 178.397 175.800 0.075 0.000 1.090 360 F CA 0.903 59.086 58.000 0.305 0.000 1.323 360 F CB -0.766 38.360 39.000 0.210 0.000 1.028 360 F HN 0.140 nan 8.300 nan 0.000 0.492 361 A N -0.716 122.096 122.820 -0.013 0.000 1.972 361 A HA -0.265 4.053 4.320 -0.004 0.000 0.219 361 A C 1.964 179.494 177.584 -0.091 0.000 1.169 361 A CA 1.413 53.330 52.037 -0.200 0.000 0.635 361 A CB -1.325 17.361 19.000 -0.522 0.000 0.810 361 A HN 0.517 nan 8.150 nan 0.000 0.446 362 Y N -0.216 119.972 120.300 -0.187 0.000 2.097 362 Y HA -0.248 4.300 4.550 -0.004 0.000 0.282 362 Y C 1.876 177.519 175.900 -0.429 0.000 1.152 362 Y CA 2.122 60.007 58.100 -0.359 0.000 1.136 362 Y CB -0.569 37.563 38.460 -0.547 0.000 0.975 362 Y HN 0.308 nan 8.280 nan 0.000 0.498 363 F N -0.637 119.141 119.950 -0.287 0.000 2.163 363 F HA -0.106 4.419 4.527 -0.004 0.000 0.297 363 F C 2.103 177.770 175.800 -0.223 0.000 1.094 363 F CA 1.116 58.916 58.000 -0.333 0.000 1.290 363 F CB -0.499 38.398 39.000 -0.172 0.000 1.017 363 F HN -0.034 nan 8.300 nan 0.000 0.483 364 L N -0.950 120.326 121.223 0.089 0.000 2.375 364 L HA 0.054 4.392 4.340 -0.004 0.000 0.215 364 L C 1.696 178.546 176.870 -0.033 0.000 1.108 364 L CA 0.788 55.653 54.840 0.042 0.000 0.830 364 L CB -0.116 41.999 42.059 0.092 0.000 0.959 364 L HN 0.190 nan 8.230 nan 0.000 0.457 365 I N -1.511 119.005 120.570 -0.090 0.000 3.650 365 I HA -0.014 4.153 4.170 -0.004 0.000 0.261 365 I C 2.049 178.061 176.117 -0.176 0.000 1.154 365 I CA 0.131 61.371 61.300 -0.100 0.000 1.418 365 I CB 0.280 38.242 38.000 -0.063 0.000 1.539 365 I HN -0.071 nan 8.210 nan 0.000 0.449 366 I N 1.001 121.422 120.570 -0.250 0.000 2.099 366 I HA -0.284 3.884 4.170 -0.004 0.000 0.239 366 I C 2.566 178.440 176.117 -0.405 0.000 1.066 366 I CA 1.547 62.626 61.300 -0.369 0.000 1.324 366 I CB -0.373 37.387 38.000 -0.399 0.000 1.037 366 I HN 0.030 nan 8.210 nan 0.000 0.401 367 V N 1.653 121.262 119.914 -0.508 0.000 2.255 367 V HA -0.180 3.938 4.120 -0.004 0.000 0.247 367 V C -0.278 175.669 176.094 -0.247 0.000 1.051 367 V CA 2.352 64.389 62.300 -0.439 0.000 1.018 367 V CB -2.087 29.386 31.823 -0.584 0.000 0.641 367 V HN 0.358 nan 8.190 nan 0.000 0.445 368 P HA -0.076 nan 4.420 nan 0.000 0.217 368 P C 1.899 179.140 177.300 -0.100 0.000 1.150 368 P CA 1.353 64.385 63.100 -0.113 0.000 0.832 368 P CB -0.035 31.618 31.700 -0.078 0.000 0.787 369 V N 0.648 120.488 119.914 -0.122 0.000 2.270 369 V HA -0.185 3.932 4.120 -0.004 0.000 0.245 369 V C 2.692 178.725 176.094 -0.102 0.000 1.043 369 V CA 1.479 63.718 62.300 -0.101 0.000 1.014 369 V CB -1.024 30.733 31.823 -0.110 0.000 0.645 369 V HN -0.033 nan 8.190 nan 0.000 0.447 370 I N 1.302 121.783 120.570 -0.149 0.000 2.252 370 I HA -0.172 3.995 4.170 -0.004 0.000 0.245 370 I C 2.748 178.831 176.117 -0.056 0.000 1.102 370 I CA 2.171 63.403 61.300 -0.113 0.000 1.385 370 I CB -1.418 36.482 38.000 -0.167 0.000 1.064 370 I HN 0.534 nan 8.210 nan 0.000 0.414 371 S N -0.256 115.405 115.700 -0.065 0.000 2.402 371 S HA -0.141 4.327 4.470 -0.004 0.000 0.229 371 S C 1.981 176.581 174.600 0.000 0.000 1.021 371 S CA 1.609 59.796 58.200 -0.022 0.000 0.974 371 S CB -0.939 62.237 63.200 -0.039 0.000 0.800 371 S HN 0.396 nan 8.310 nan 0.000 0.484 372 T N 2.854 117.395 114.554 -0.021 0.000 2.737 372 T HA 0.134 4.481 4.350 -0.004 0.000 0.265 372 T C 1.745 176.443 174.700 -0.004 0.000 1.038 372 T CA 1.437 63.530 62.100 -0.012 0.000 1.144 372 T CB -0.479 68.374 68.868 -0.025 0.000 0.866 372 T HN 0.376 nan 8.240 nan 0.000 0.434 373 I N 1.022 121.582 120.570 -0.017 0.000 2.163 373 I HA -0.184 3.983 4.170 -0.004 0.000 0.243 373 I C 2.648 178.751 176.117 -0.023 0.000 1.085 373 I CA 1.466 62.756 61.300 -0.018 0.000 1.347 373 I CB -0.396 37.589 38.000 -0.025 0.000 1.044 373 I HN 0.334 nan 8.210 nan 0.000 0.408 374 E N 0.618 120.804 120.200 -0.023 0.000 2.110 374 E HA -0.214 4.133 4.350 -0.004 0.000 0.193 374 E C 1.895 178.530 176.600 0.060 0.000 0.988 374 E CA 1.005 57.362 56.400 -0.072 0.000 0.804 374 E CB -0.141 29.551 29.700 -0.014 0.000 0.745 374 E HN 0.452 nan 8.360 nan 0.000 0.458 375 N N 0.464 119.252 118.700 0.147 0.000 2.043 375 N HA -0.146 4.592 4.740 -0.004 0.000 0.193 375 N C 1.941 177.564 175.510 0.188 0.000 1.037 375 N CA 1.060 54.237 53.050 0.213 0.000 0.851 375 N CB -0.445 38.100 38.487 0.096 0.000 1.027 375 N HN 0.012 nan 8.380 nan 0.000 0.422 376 V N 1.085 121.054 119.914 0.090 0.000 2.343 376 V HA -0.157 3.961 4.120 -0.004 0.000 0.247 376 V C 2.291 178.458 176.094 0.122 0.000 1.051 376 V CA 0.988 63.342 62.300 0.089 0.000 1.036 376 V CB -0.438 31.405 31.823 0.033 0.000 0.654 376 V HN 0.165 nan 8.190 nan 0.000 0.451 377 L N -1.006 120.231 121.223 0.023 0.000 2.046 377 L HA -0.100 4.237 4.340 -0.004 0.000 0.208 377 L C 2.204 179.065 176.870 -0.015 0.000 1.077 377 L CA 1.874 56.683 54.840 -0.052 0.000 0.747 377 L CB -1.145 40.800 42.059 -0.190 0.000 0.896 377 L HN 0.230 nan 8.230 nan 0.000 0.432 378 F N -2.011 117.983 119.950 0.074 0.000 2.171 378 F HA -0.260 4.265 4.527 -0.004 0.000 0.300 378 F C 2.494 178.346 175.800 0.086 0.000 1.090 378 F CA 1.297 59.335 58.000 0.063 0.000 1.293 378 F CB -0.921 38.114 39.000 0.058 0.000 1.013 378 F HN 0.104 nan 8.300 nan 0.000 0.486 379 Y N 1.167 121.574 120.300 0.177 0.000 2.130 379 Y HA -0.163 4.385 4.550 -0.004 0.000 0.287 379 Y C 2.395 178.329 175.900 0.057 0.000 1.124 379 Y CA 2.003 60.159 58.100 0.094 0.000 1.118 379 Y CB -0.619 37.882 38.460 0.067 0.000 0.994 379 Y HN 0.082 nan 8.280 nan 0.000 0.497 380 I N -1.582 119.081 120.570 0.155 0.000 2.756 380 I HA 0.010 4.178 4.170 -0.004 0.000 0.262 380 I C 1.959 178.055 176.117 -0.035 0.000 1.225 380 I CA 1.542 62.856 61.300 0.024 0.000 1.472 380 I CB -0.919 37.146 38.000 0.108 0.000 1.094 380 I HN 0.279 nan 8.210 nan 0.000 0.454 381 G N 1.764 110.559 108.800 -0.009 0.000 2.920 381 G HA2 0.044 4.002 3.960 -0.004 0.000 0.208 381 G HA3 0.044 4.002 3.960 -0.004 0.000 0.208 381 G C 1.553 176.434 174.900 -0.033 0.000 1.159 381 G CA 0.162 45.255 45.100 -0.012 0.000 0.784 381 G HN 0.634 nan 8.290 nan 0.000 0.535 382 R N -1.369 119.081 120.500 -0.083 0.000 2.637 382 R HA 0.199 4.536 4.340 -0.004 0.000 0.262 382 R C -0.351 175.853 176.300 -0.159 0.000 0.959 382 R CA -0.213 55.829 56.100 -0.096 0.000 1.061 382 R CB 0.517 30.778 30.300 -0.065 0.000 1.610 382 R HN 0.079 nan 8.270 nan 0.000 0.548 383 V N 3.775 123.521 119.914 -0.280 0.000 2.432 383 V HA 0.156 4.274 4.120 -0.004 0.000 0.271 383 V C -0.001 175.985 176.094 -0.180 0.000 1.046 383 V CA -0.359 61.751 62.300 -0.316 0.000 0.945 383 V CB 1.204 32.627 31.823 -0.667 0.000 0.992 383 V HN 0.253 nan 8.190 nan 0.000 0.471 384 N N 5.837 124.470 118.700 -0.113 0.000 3.209 384 N HA 0.311 5.049 4.740 -0.004 0.000 0.309 384 N C -0.192 175.292 175.510 -0.043 0.000 1.384 384 N CA -0.024 52.987 53.050 -0.065 0.000 1.173 384 N CB 0.683 39.141 38.487 -0.049 0.000 1.460 384 N HN 0.737 nan 8.380 nan 0.000 0.534 385 K N 0.000 120.377 120.400 -0.039 0.000 2.780 385 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 385 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 385 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 385 K HN 0.000 nan 8.250 nan 0.000 0.543