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 2ibz_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 0.000 176.342 176.300 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 0.875 123.737 122.820 0.070 0.000 2.531 2 A HA 0.334 4.651 4.320 -0.004 0.000 0.236 2 A C 0.409 178.076 177.584 0.138 0.000 1.062 2 A CA -0.095 52.002 52.037 0.101 0.000 0.760 2 A CB -0.226 18.822 19.000 0.080 0.000 0.995 2 A HN 0.910 nan 8.150 nan 0.000 0.501 3 F N 2.311 122.269 119.950 0.013 0.000 2.161 3 F HA -0.257 4.268 4.527 -0.004 0.000 0.300 3 F C 2.541 178.349 175.800 0.014 0.000 1.089 3 F CA 2.173 60.180 58.000 0.011 0.000 1.282 3 F CB 0.071 39.078 39.000 0.012 0.000 1.010 3 F HN 0.814 nan 8.300 nan 0.000 0.485 4 R N 0.242 120.728 120.500 -0.024 0.000 2.200 4 R HA -0.173 4.164 4.340 -0.004 0.000 0.234 4 R C 1.672 177.900 176.300 -0.121 0.000 1.127 4 R CA 1.769 57.804 56.100 -0.108 0.000 0.989 4 R CB -0.440 29.857 30.300 -0.005 0.000 0.869 4 R HN 0.234 nan 8.270 nan 0.000 0.459 5 K N 0.578 120.933 120.400 -0.076 0.000 2.242 5 K HA 0.047 4.364 4.320 -0.004 0.000 0.200 5 K C 2.211 178.759 176.600 -0.087 0.000 1.050 5 K CA 1.071 57.325 56.287 -0.055 0.000 0.981 5 K CB 0.450 32.946 32.500 -0.007 0.000 0.795 5 K HN 0.304 nan 8.250 nan 0.000 0.477 6 S N 0.228 115.867 115.700 -0.102 0.000 2.406 6 S HA -0.039 4.429 4.470 -0.004 0.000 0.224 6 S C 0.873 175.365 174.600 -0.180 0.000 1.030 6 S CA 0.080 58.228 58.200 -0.087 0.000 0.958 6 S CB -0.462 62.749 63.200 0.018 0.000 0.811 6 S HN 0.190 nan 8.310 nan 0.000 0.489 7 N N 0.951 119.410 118.700 -0.401 0.000 2.492 7 N HA 0.099 4.837 4.740 -0.004 0.000 0.262 7 N C 0.931 176.240 175.510 -0.334 0.000 1.202 7 N CA 0.402 53.176 53.050 -0.460 0.000 0.926 7 N CB 1.286 39.242 38.487 -0.884 0.000 1.078 7 N HN 0.042 nan 8.380 nan 0.000 0.454 8 V N 4.591 124.283 119.914 -0.369 0.000 2.332 8 V HA -0.262 3.856 4.120 -0.004 0.000 0.248 8 V C 0.940 176.808 176.094 -0.377 0.000 1.055 8 V CA 1.872 63.922 62.300 -0.418 0.000 1.038 8 V CB -0.779 30.699 31.823 -0.574 0.000 0.651 8 V HN 0.813 nan 8.190 nan 0.000 0.450 9 Y N -0.812 119.431 120.300 -0.095 0.000 2.231 9 Y HA 0.065 4.612 4.550 -0.004 0.000 0.294 9 Y C 2.352 178.192 175.900 -0.099 0.000 1.120 9 Y CA 1.009 59.059 58.100 -0.082 0.000 1.141 9 Y CB -0.141 38.282 38.460 -0.063 0.000 1.022 9 Y HN 0.130 nan 8.280 nan 0.000 0.523 10 L N 0.071 121.276 121.223 -0.030 0.000 2.131 10 L HA -0.214 4.124 4.340 -0.004 0.000 0.210 10 L C 2.573 179.400 176.870 -0.071 0.000 1.092 10 L CA 1.551 56.341 54.840 -0.083 0.000 0.759 10 L CB -0.707 41.221 42.059 -0.218 0.000 0.903 10 L HN 0.336 nan 8.230 nan 0.000 0.435 11 S N -0.398 115.244 115.700 -0.096 0.000 2.399 11 S HA -0.165 4.302 4.470 -0.004 0.000 0.231 11 S C 1.974 176.587 174.600 0.020 0.000 1.022 11 S CA 0.627 58.798 58.200 -0.048 0.000 0.983 11 S CB -0.405 62.756 63.200 -0.065 0.000 0.803 11 S HN 0.232 nan 8.310 nan 0.000 0.480 12 L N 1.564 122.805 121.223 0.031 0.000 2.027 12 L HA 0.029 4.366 4.340 -0.004 0.000 0.206 12 L C 2.712 179.654 176.870 0.121 0.000 1.074 12 L CA 1.345 56.235 54.840 0.084 0.000 0.745 12 L CB -1.398 40.669 42.059 0.015 0.000 0.898 12 L HN 0.284 nan 8.230 nan 0.000 0.433 13 V N 0.183 120.128 119.914 0.053 0.000 2.332 13 V HA -0.308 3.809 4.120 -0.004 0.000 0.248 13 V C 2.435 178.581 176.094 0.086 0.000 1.055 13 V CA 1.922 64.253 62.300 0.053 0.000 1.038 13 V CB -0.740 31.092 31.823 0.014 0.000 0.651 13 V HN 0.577 nan 8.190 nan 0.000 0.450 14 N N 0.616 119.353 118.700 0.063 0.000 2.106 14 N HA -0.180 4.557 4.740 -0.004 0.000 0.188 14 N C 2.065 177.635 175.510 0.101 0.000 1.029 14 N CA 1.940 55.028 53.050 0.064 0.000 0.848 14 N CB -0.002 38.503 38.487 0.030 0.000 1.007 14 N HN 0.601 nan 8.380 nan 0.000 0.423 15 S N -1.052 114.718 115.700 0.117 0.000 2.453 15 S HA -0.074 4.394 4.470 -0.004 0.000 0.231 15 S C 1.578 176.253 174.600 0.125 0.000 1.005 15 S CA 0.534 58.806 58.200 0.120 0.000 0.949 15 S CB -0.482 62.774 63.200 0.093 0.000 0.774 15 S HN 0.414 nan 8.310 nan 0.000 0.510 16 Y N 0.253 120.586 120.300 0.056 0.000 2.503 16 Y HA 0.499 5.046 4.550 -0.004 0.000 0.277 16 Y C 1.745 177.690 175.900 0.075 0.000 1.102 16 Y CA 0.096 58.236 58.100 0.066 0.000 1.261 16 Y CB 0.246 38.692 38.460 -0.024 0.000 1.096 16 Y HN 0.251 nan 8.280 nan 0.000 0.546 17 I N -1.956 118.737 120.570 0.206 0.000 4.592 17 I HA 0.057 4.225 4.170 -0.004 0.000 0.329 17 I C 1.107 177.314 176.117 0.151 0.000 1.309 17 I CA 0.334 61.725 61.300 0.152 0.000 1.243 17 I CB 0.602 38.663 38.000 0.102 0.000 1.241 17 I HN 0.005 nan 8.210 nan 0.000 0.434 18 I N 0.201 120.855 120.570 0.139 0.000 3.196 18 I HA 0.059 4.227 4.170 -0.004 0.000 0.248 18 I C 1.080 177.310 176.117 0.189 0.000 1.105 18 I CA 0.612 62.013 61.300 0.168 0.000 1.482 18 I CB 0.107 38.157 38.000 0.084 0.000 1.400 18 I HN -0.036 nan 8.210 nan 0.000 0.464 19 D N 0.773 121.253 120.400 0.134 0.000 2.339 19 D HA 0.034 4.671 4.640 -0.004 0.000 0.217 19 D C 0.826 177.177 176.300 0.085 0.000 1.050 19 D CA 0.315 54.382 54.000 0.112 0.000 0.856 19 D CB 0.150 40.999 40.800 0.081 0.000 0.922 19 D HN -0.038 nan 8.370 nan 0.000 0.518 20 S N 2.149 117.899 115.700 0.085 0.000 2.737 20 S HA 0.022 4.489 4.470 -0.004 0.000 0.315 20 S C -2.503 172.106 174.600 0.015 0.000 1.236 20 S CA -0.998 57.219 58.200 0.030 0.000 1.093 20 S CB 0.385 63.612 63.200 0.045 0.000 0.832 20 S HN -0.121 nan 8.310 nan 0.000 0.507 21 P HA 0.211 nan 4.420 nan 0.000 0.275 21 P C -0.760 176.494 177.300 -0.076 0.000 1.276 21 P CA -0.210 62.871 63.100 -0.031 0.000 0.782 21 P CB 0.523 32.191 31.700 -0.054 0.000 0.851 22 Q N 4.405 124.165 119.800 -0.067 0.000 2.266 22 Q HA 0.443 4.780 4.340 -0.004 0.000 0.261 22 Q C -2.454 173.452 176.000 -0.157 0.000 0.985 22 Q CA -2.618 53.062 55.803 -0.205 0.000 0.873 22 Q CB 0.664 29.107 28.738 -0.491 0.000 1.306 22 Q HN 0.270 nan 8.270 nan 0.000 0.447 23 P HA -0.013 nan 4.420 nan 0.000 0.271 23 P C 0.595 177.812 177.300 -0.138 0.000 1.220 23 P CA 0.234 63.223 63.100 -0.185 0.000 0.768 23 P CB 0.655 32.198 31.700 -0.261 0.000 0.848 24 S N 1.588 117.242 115.700 -0.076 0.000 2.419 24 S HA -0.179 4.289 4.470 -0.004 0.000 0.235 24 S C 1.493 176.067 174.600 -0.044 0.000 1.019 24 S CA 1.622 59.801 58.200 -0.035 0.000 0.982 24 S CB -1.123 62.025 63.200 -0.087 0.000 0.789 24 S HN 0.502 nan 8.310 nan 0.000 0.490 25 S N 1.699 117.325 115.700 -0.122 0.000 2.556 25 S HA 0.316 4.784 4.470 -0.004 0.000 0.216 25 S C 0.730 175.169 174.600 -0.268 0.000 0.970 25 S CA -0.643 57.466 58.200 -0.151 0.000 0.912 25 S CB -1.050 62.070 63.200 -0.133 0.000 0.790 25 S HN 0.725 nan 8.310 nan 0.000 0.504 26 I N 1.978 122.305 120.570 -0.404 0.000 2.775 26 I HA 0.264 4.432 4.170 -0.004 0.000 0.290 26 I C 0.160 176.115 176.117 -0.270 0.000 1.203 26 I CA -0.586 60.274 61.300 -0.732 0.000 1.433 26 I CB -0.000 37.368 38.000 -1.054 0.000 1.354 26 I HN 0.186 nan 8.210 nan 0.000 0.579 27 N N 3.839 122.466 118.700 -0.122 0.000 2.604 27 N HA 0.192 4.929 4.740 -0.004 0.000 0.297 27 N C 0.243 175.907 175.510 0.257 0.000 1.266 27 N CA -0.533 52.592 53.050 0.126 0.000 0.961 27 N CB 0.013 38.666 38.487 0.276 0.000 1.166 27 N HN 0.593 nan 8.380 nan 0.000 0.601 28 Y N -1.531 118.876 120.300 0.177 0.000 2.556 28 Y HA -0.087 4.460 4.550 -0.004 0.000 0.290 28 Y C 1.186 177.126 175.900 0.066 0.000 1.149 28 Y CA 0.896 59.044 58.100 0.078 0.000 1.329 28 Y CB -0.407 38.007 38.460 -0.077 0.000 0.975 28 Y HN 0.552 nan 8.280 nan 0.000 0.561 29 W N -2.017 119.555 121.300 0.453 0.000 2.465 29 W HA -0.152 4.505 4.660 -0.004 0.000 0.268 29 W C 1.633 178.284 176.519 0.221 0.000 1.242 29 W CA 0.268 57.798 57.345 0.310 0.000 1.248 29 W CB -0.355 29.265 29.460 0.266 0.000 1.118 29 W HN 0.118 nan 8.180 nan 0.000 0.587 30 W N 0.200 121.660 121.300 0.266 0.000 3.256 30 W HA -0.013 4.645 4.660 -0.004 0.000 0.269 30 W C 0.657 177.265 176.519 0.147 0.000 1.310 30 W CA 0.178 57.625 57.345 0.170 0.000 1.673 30 W CB -0.364 29.118 29.460 0.036 0.000 1.115 30 W HN -0.065 nan 8.180 nan 0.000 0.686 31 N N -0.225 118.674 118.700 0.330 0.000 2.412 31 N HA -0.069 4.668 4.740 -0.004 0.000 0.184 31 N C 1.819 177.413 175.510 0.140 0.000 1.101 31 N CA 0.678 53.862 53.050 0.225 0.000 0.881 31 N CB -0.250 38.387 38.487 0.250 0.000 0.969 31 N HN -0.067 nan 8.380 nan 0.000 0.459 32 M N -0.352 119.348 119.600 0.168 0.000 2.159 32 M HA 0.051 4.529 4.480 -0.004 0.000 0.263 32 M C 2.143 178.382 176.300 -0.103 0.000 1.063 32 M CA 1.062 56.416 55.300 0.090 0.000 1.110 32 M CB -1.525 31.217 32.600 0.235 0.000 1.374 32 M HN 0.167 nan 8.290 nan 0.000 0.411 33 G N 0.667 109.390 108.800 -0.128 0.000 2.440 33 G HA2 -0.225 3.732 3.960 -0.004 0.000 0.218 33 G HA3 -0.225 3.732 3.960 -0.004 0.000 0.218 33 G C 1.728 176.547 174.900 -0.134 0.000 1.154 33 G CA 1.617 46.574 45.100 -0.238 0.000 0.767 33 G HN 0.596 nan 8.290 nan 0.000 0.552 34 S N 0.388 116.048 115.700 -0.068 0.000 2.383 34 S HA -0.001 4.467 4.470 -0.004 0.000 0.227 34 S C 2.229 176.721 174.600 -0.179 0.000 1.026 34 S CA 1.033 59.182 58.200 -0.086 0.000 0.981 34 S CB -0.337 62.837 63.200 -0.042 0.000 0.818 34 S HN 0.087 nan 8.310 nan 0.000 0.472 35 L N 1.304 122.401 121.223 -0.210 0.000 2.131 35 L HA 0.150 4.487 4.340 -0.004 0.000 0.210 35 L C 2.354 178.978 176.870 -0.409 0.000 1.092 35 L CA 1.266 55.877 54.840 -0.382 0.000 0.759 35 L CB -0.800 41.067 42.059 -0.320 0.000 0.903 35 L HN 0.357 nan 8.230 nan 0.000 0.435 36 L N -1.781 119.279 121.223 -0.272 0.000 2.109 36 L HA -0.070 4.268 4.340 -0.004 0.000 0.207 36 L C 2.434 179.133 176.870 -0.285 0.000 1.086 36 L CA 1.061 55.764 54.840 -0.228 0.000 0.760 36 L CB -1.026 40.950 42.059 -0.139 0.000 0.910 36 L HN 0.368 nan 8.230 nan 0.000 0.437 37 G N -0.156 108.509 108.800 -0.224 0.000 2.402 37 G HA2 -0.209 3.748 3.960 -0.004 0.000 0.216 37 G HA3 -0.209 3.748 3.960 -0.004 0.000 0.216 37 G C 1.596 176.343 174.900 -0.255 0.000 1.162 37 G CA 0.210 45.194 45.100 -0.192 0.000 0.777 37 G HN 0.199 nan 8.290 nan 0.000 0.539 38 L N 0.357 121.406 121.223 -0.291 0.000 2.042 38 L HA -0.131 4.207 4.340 -0.004 0.000 0.210 38 L C 2.840 179.498 176.870 -0.354 0.000 1.076 38 L CA 1.552 56.213 54.840 -0.297 0.000 0.749 38 L CB -0.501 41.346 42.059 -0.354 0.000 0.893 38 L HN 0.281 nan 8.230 nan 0.000 0.432 39 C N -0.455 118.535 119.300 -0.517 0.000 2.429 39 C HA -0.191 4.267 4.460 -0.004 0.000 0.277 39 C C 2.670 177.190 174.990 -0.783 0.000 1.262 39 C CA 0.669 59.288 59.018 -0.665 0.000 1.733 39 C CB -0.900 26.212 27.740 -1.046 0.000 2.010 39 C HN 0.581 nan 8.230 nan 0.000 0.483 40 L N 0.717 121.486 121.223 -0.756 0.000 2.046 40 L HA -0.096 4.241 4.340 -0.004 0.000 0.208 40 L C 2.482 179.177 176.870 -0.291 0.000 1.077 40 L CA 1.885 56.435 54.840 -0.482 0.000 0.747 40 L CB -0.683 41.219 42.059 -0.261 0.000 0.896 40 L HN 0.197 nan 8.230 nan 0.000 0.432 41 V N -0.275 119.496 119.914 -0.238 0.000 2.295 41 V HA -0.314 3.803 4.120 -0.004 0.000 0.246 41 V C 2.491 178.517 176.094 -0.112 0.000 1.049 41 V CA 2.191 64.403 62.300 -0.147 0.000 1.024 41 V CB -0.473 31.281 31.823 -0.115 0.000 0.648 41 V HN 0.412 nan 8.190 nan 0.000 0.447 42 I N -0.258 120.236 120.570 -0.126 0.000 2.264 42 I HA -0.281 3.886 4.170 -0.004 0.000 0.248 42 I C 2.713 178.817 176.117 -0.021 0.000 1.111 42 I CA 1.312 62.577 61.300 -0.059 0.000 1.382 42 I CB -0.353 37.622 38.000 -0.041 0.000 1.060 42 I HN 0.353 nan 8.210 nan 0.000 0.418 43 Q N 0.250 119.996 119.800 -0.090 0.000 2.079 43 Q HA -0.077 4.261 4.340 -0.004 0.000 0.200 43 Q C 2.321 178.359 176.000 0.062 0.000 0.974 43 Q CA 1.519 57.313 55.803 -0.015 0.000 0.840 43 Q CB -0.202 28.462 28.738 -0.123 0.000 0.898 43 Q HN 0.565 nan 8.270 nan 0.000 0.430 44 I N -0.132 120.394 120.570 -0.073 0.000 2.202 44 I HA -0.218 3.950 4.170 -0.004 0.000 0.242 44 I C 2.263 178.355 176.117 -0.041 0.000 1.091 44 I CA 0.723 61.943 61.300 -0.132 0.000 1.368 44 I CB -0.300 37.565 38.000 -0.224 0.000 1.058 44 I HN -0.030 nan 8.210 nan 0.000 0.410 45 V N 1.159 121.088 119.914 0.025 0.000 2.255 45 V HA -0.307 3.811 4.120 -0.004 0.000 0.247 45 V C 2.723 178.944 176.094 0.211 0.000 1.051 45 V CA 2.673 65.055 62.300 0.136 0.000 1.018 45 V CB -1.302 30.593 31.823 0.120 0.000 0.641 45 V HN 0.632 nan 8.190 nan 0.000 0.445 46 T N -1.412 113.221 114.554 0.130 0.000 2.833 46 T HA -0.082 4.265 4.350 -0.004 0.000 0.269 46 T C 1.910 176.586 174.700 -0.040 0.000 1.054 46 T CA 1.453 63.612 62.100 0.098 0.000 1.135 46 T CB -0.720 68.220 68.868 0.120 0.000 0.869 46 T HN 0.497 nan 8.240 nan 0.000 0.466 47 G N 1.160 109.882 108.800 -0.129 0.000 2.403 47 G HA2 0.052 4.010 3.960 -0.004 0.000 0.216 47 G HA3 0.052 4.010 3.960 -0.004 0.000 0.216 47 G C 1.521 176.286 174.900 -0.225 0.000 1.154 47 G CA 0.437 45.326 45.100 -0.352 0.000 0.784 47 G HN 0.551 nan 8.290 nan 0.000 0.538 48 I N -0.410 120.067 120.570 -0.156 0.000 2.252 48 I HA -0.054 4.114 4.170 -0.004 0.000 0.245 48 I C 2.342 178.380 176.117 -0.131 0.000 1.102 48 I CA 0.770 61.967 61.300 -0.172 0.000 1.385 48 I CB -0.198 37.713 38.000 -0.148 0.000 1.064 48 I HN 0.071 nan 8.210 nan 0.000 0.414 49 F N 0.261 120.188 119.950 -0.040 0.000 2.234 49 F HA -0.174 4.350 4.527 -0.004 0.000 0.299 49 F C 2.533 178.359 175.800 0.042 0.000 1.087 49 F CA 1.331 59.334 58.000 0.004 0.000 1.340 49 F CB -0.342 38.664 39.000 0.009 0.000 1.031 49 F HN -0.029 nan 8.300 nan 0.000 0.500 50 M N -0.845 118.836 119.600 0.135 0.000 2.200 50 M HA -0.096 4.382 4.480 -0.004 0.000 0.265 50 M C 2.498 178.860 176.300 0.103 0.000 1.066 50 M CA 1.264 56.624 55.300 0.099 0.000 1.127 50 M CB -0.557 32.002 32.600 -0.068 0.000 1.379 50 M HN 0.159 nan 8.290 nan 0.000 0.420 51 A N 0.368 123.219 122.820 0.050 0.000 2.024 51 A HA -0.179 4.139 4.320 -0.004 0.000 0.220 51 A C 2.057 179.714 177.584 0.121 0.000 1.164 51 A CA 1.480 53.606 52.037 0.148 0.000 0.643 51 A CB -0.691 18.454 19.000 0.241 0.000 0.806 51 A HN 0.484 nan 8.150 nan 0.000 0.451 52 M N -1.284 118.317 119.600 0.002 0.000 2.358 52 M HA -0.104 4.373 4.480 -0.004 0.000 0.264 52 M C 0.963 177.086 176.300 -0.295 0.000 1.064 52 M CA 1.073 56.268 55.300 -0.175 0.000 1.093 52 M CB -0.199 32.212 32.600 -0.316 0.000 1.401 52 M HN 0.480 nan 8.290 nan 0.000 0.440 53 H N -2.938 116.190 119.070 0.096 0.000 2.923 53 H HA 0.182 4.736 4.556 -0.005 0.000 0.268 53 H C -0.835 174.570 175.328 0.128 0.000 1.148 53 H CA -0.158 55.963 56.048 0.121 0.000 1.146 53 H CB 0.282 30.106 29.762 0.104 0.000 1.607 53 H HN 0.242 nan 8.280 nan 0.000 0.566 54 Y N 1.538 121.847 120.300 0.016 0.000 2.361 54 Y HA 0.417 4.966 4.550 -0.002 0.000 0.332 54 Y C -0.403 175.382 175.900 -0.192 0.000 1.101 54 Y CA -0.580 57.454 58.100 -0.111 0.000 1.137 54 Y CB 1.307 39.628 38.460 -0.231 0.000 1.207 54 Y HN -0.208 nan 8.280 nan 0.000 0.463 55 S N 2.923 118.041 115.700 -0.971 0.000 2.498 55 S HA 0.156 4.623 4.470 -0.004 0.000 0.317 55 S C 0.457 174.373 174.600 -1.140 0.000 1.090 55 S CA -0.331 57.414 58.200 -0.757 0.000 1.089 55 S CB 1.322 64.270 63.200 -0.419 0.000 0.997 55 S HN 0.800 nan 8.310 nan 0.000 0.470 56 S N 2.583 117.866 115.700 -0.696 0.000 2.496 56 S HA 0.021 4.489 4.470 -0.004 0.000 0.224 56 S C 0.374 174.839 174.600 -0.225 0.000 0.996 56 S CA -0.014 57.968 58.200 -0.364 0.000 0.927 56 S CB -0.462 62.752 63.200 0.023 0.000 0.774 56 S HN 0.651 nan 8.310 nan 0.000 0.524 57 N N 1.673 120.233 118.700 -0.233 0.000 2.412 57 N HA 0.159 4.896 4.740 -0.004 0.000 0.254 57 N C 0.752 176.130 175.510 -0.221 0.000 1.232 57 N CA 0.171 53.107 53.050 -0.190 0.000 0.880 57 N CB 0.297 38.686 38.487 -0.162 0.000 1.076 57 N HN 0.244 nan 8.380 nan 0.000 0.458 58 I N 1.451 121.867 120.570 -0.257 0.000 2.423 58 I HA -0.289 3.879 4.170 -0.004 0.000 0.254 58 I C 0.981 176.951 176.117 -0.245 0.000 1.151 58 I CA 1.502 62.572 61.300 -0.384 0.000 1.421 58 I CB 0.143 37.851 38.000 -0.487 0.000 1.079 58 I HN 0.567 nan 8.210 nan 0.000 0.431 59 E N 0.124 120.230 120.200 -0.156 0.000 2.299 59 E HA -0.039 4.308 4.350 -0.004 0.000 0.193 59 E C 1.591 178.158 176.600 -0.055 0.000 0.998 59 E CA 0.810 57.159 56.400 -0.084 0.000 0.851 59 E CB 0.065 29.718 29.700 -0.078 0.000 0.795 59 E HN 0.490 nan 8.360 nan 0.000 0.492 60 L N -0.828 120.336 121.223 -0.097 0.000 2.781 60 L HA 0.393 4.731 4.340 -0.004 0.000 0.245 60 L C 2.019 178.819 176.870 -0.118 0.000 1.118 60 L CA 0.232 55.011 54.840 -0.100 0.000 0.918 60 L CB 0.059 42.026 42.059 -0.155 0.000 1.246 60 L HN 0.061 nan 8.230 nan 0.000 0.526 61 A N 0.954 123.696 122.820 -0.130 0.000 1.873 61 A HA -0.285 4.032 4.320 -0.004 0.000 0.218 61 A C 2.135 179.764 177.584 0.074 0.000 1.193 61 A CA 1.939 53.898 52.037 -0.129 0.000 0.629 61 A CB -0.846 18.150 19.000 -0.006 0.000 0.826 61 A HN 0.391 nan 8.150 nan 0.000 0.447 62 F N 1.049 121.037 119.950 0.063 0.000 2.134 62 F HA -0.153 4.371 4.527 -0.004 0.000 0.299 62 F C 2.616 178.447 175.800 0.051 0.000 1.097 62 F CA 1.988 60.035 58.000 0.079 0.000 1.264 62 F CB -0.127 38.927 39.000 0.091 0.000 1.001 62 F HN 0.200 nan 8.300 nan 0.000 0.479 63 S N -0.599 115.240 115.700 0.232 0.000 2.402 63 S HA -0.176 4.292 4.470 -0.004 0.000 0.229 63 S C 2.205 176.826 174.600 0.035 0.000 1.021 63 S CA 1.144 59.423 58.200 0.131 0.000 0.974 63 S CB -0.563 62.700 63.200 0.105 0.000 0.800 63 S HN 0.599 nan 8.310 nan 0.000 0.484 64 S N 1.261 116.951 115.700 -0.017 0.000 2.423 64 S HA -0.029 4.438 4.470 -0.004 0.000 0.231 64 S C 1.779 176.422 174.600 0.071 0.000 1.014 64 S CA 0.921 59.115 58.200 -0.009 0.000 0.965 64 S CB -0.445 62.646 63.200 -0.181 0.000 0.785 64 S HN 0.285 nan 8.310 nan 0.000 0.495 65 V N 1.723 121.639 119.914 0.004 0.000 2.488 65 V HA 0.001 4.119 4.120 -0.004 0.000 0.246 65 V C 2.918 178.950 176.094 -0.104 0.000 1.046 65 V CA 1.517 63.791 62.300 -0.044 0.000 1.053 65 V CB -0.646 31.101 31.823 -0.127 0.000 0.679 65 V HN 0.407 nan 8.190 nan 0.000 0.458 66 E N 0.059 120.183 120.200 -0.126 0.000 2.110 66 E HA -0.238 4.110 4.350 -0.004 0.000 0.193 66 E C 2.130 178.731 176.600 0.002 0.000 0.988 66 E CA 1.548 57.908 56.400 -0.066 0.000 0.804 66 E CB -0.321 29.373 29.700 -0.009 0.000 0.745 66 E HN 0.821 nan 8.360 nan 0.000 0.458 67 H N 0.473 119.504 119.070 -0.065 0.000 2.387 67 H HA -0.001 4.553 4.556 -0.003 0.000 0.299 67 H C 2.044 177.310 175.328 -0.103 0.000 1.090 67 H CA 1.547 57.554 56.048 -0.067 0.000 1.332 67 H CB -0.244 29.487 29.762 -0.051 0.000 1.386 67 H HN 0.073 nan 8.280 nan 0.000 0.516 68 I N -0.314 120.132 120.570 -0.207 0.000 2.315 68 I HA -0.235 3.932 4.170 -0.004 0.000 0.248 68 I C 1.969 177.941 176.117 -0.241 0.000 1.117 68 I CA 0.831 61.953 61.300 -0.298 0.000 1.404 68 I CB -0.162 37.754 38.000 -0.140 0.000 1.071 68 I HN 0.336 nan 8.210 nan 0.000 0.419 69 M N 0.005 119.510 119.600 -0.158 0.000 2.175 69 M HA -0.131 4.347 4.480 -0.004 0.000 0.264 69 M C 2.292 178.552 176.300 -0.067 0.000 1.063 69 M CA 1.827 57.063 55.300 -0.107 0.000 1.119 69 M CB -0.956 31.590 32.600 -0.091 0.000 1.377 69 M HN 0.209 nan 8.290 nan 0.000 0.415 70 R N -0.524 119.920 120.500 -0.094 0.000 2.121 70 R HA 0.016 4.353 4.340 -0.004 0.000 0.206 70 R C 1.478 177.710 176.300 -0.114 0.000 1.094 70 R CA 0.813 56.870 56.100 -0.071 0.000 1.055 70 R CB 0.124 30.406 30.300 -0.030 0.000 0.964 70 R HN 0.307 nan 8.270 nan 0.000 0.473 71 D N 0.219 120.490 120.400 -0.214 0.000 2.338 71 D HA 0.035 4.673 4.640 -0.004 0.000 0.208 71 D C 0.244 176.254 176.300 -0.485 0.000 0.997 71 D CA 0.387 54.218 54.000 -0.282 0.000 0.880 71 D CB 0.405 41.101 40.800 -0.174 0.000 0.980 71 D HN -0.089 nan 8.370 nan 0.000 0.509 72 V N 3.397 122.966 119.914 -0.576 0.000 2.508 72 V HA -0.015 4.103 4.120 -0.004 0.000 0.281 72 V C 0.379 176.222 176.094 -0.418 0.000 1.041 72 V CA -0.399 61.532 62.300 -0.615 0.000 1.016 72 V CB 0.576 31.953 31.823 -0.744 0.000 0.984 72 V HN 0.199 nan 8.190 nan 0.000 0.478 73 H N 5.512 124.503 119.070 -0.133 0.000 3.046 73 H HA 0.053 4.607 4.556 -0.004 0.000 0.303 73 H C 1.085 176.351 175.328 -0.104 0.000 1.002 73 H CA 0.849 56.857 56.048 -0.066 0.000 1.460 73 H CB -0.216 29.528 29.762 -0.030 0.000 1.493 73 H HN 0.863 nan 8.280 nan 0.000 0.559 74 N N 0.792 119.485 118.700 -0.011 0.000 2.878 74 N HA -0.202 4.536 4.740 -0.004 0.000 0.247 74 N C 1.592 176.883 175.510 -0.366 0.000 1.021 74 N CA 0.524 53.431 53.050 -0.240 0.000 0.873 74 N CB -1.026 37.363 38.487 -0.164 0.000 1.128 74 N HN 0.784 nan 8.380 nan 0.000 0.571 75 G N 0.538 109.191 108.800 -0.244 0.000 2.440 75 G HA2 -0.311 3.646 3.960 -0.004 0.000 0.218 75 G HA3 -0.311 3.646 3.960 -0.004 0.000 0.218 75 G C 1.075 175.820 174.900 -0.259 0.000 1.154 75 G CA 1.434 46.387 45.100 -0.244 0.000 0.767 75 G HN 0.715 nan 8.290 nan 0.000 0.552 76 Y N 0.018 120.197 120.300 -0.200 0.000 2.333 76 Y HA 0.144 4.691 4.550 -0.004 0.000 0.290 76 Y C 2.356 178.114 175.900 -0.237 0.000 1.144 76 Y CA 0.577 58.498 58.100 -0.298 0.000 1.228 76 Y CB -0.440 37.901 38.460 -0.199 0.000 0.985 76 Y HN 0.188 nan 8.280 nan 0.000 0.542 77 I N 0.412 120.456 120.570 -0.875 0.000 2.286 77 I HA -0.239 3.928 4.170 -0.004 0.000 0.245 77 I C 2.332 178.281 176.117 -0.280 0.000 1.104 77 I CA 1.142 62.099 61.300 -0.571 0.000 1.397 77 I CB -0.293 37.353 38.000 -0.589 0.000 1.072 77 I HN 0.286 nan 8.210 nan 0.000 0.417 78 L N 0.003 121.072 121.223 -0.257 0.000 2.017 78 L HA -0.193 4.145 4.340 -0.004 0.000 0.208 78 L C 2.791 179.618 176.870 -0.072 0.000 1.073 78 L CA 1.111 55.869 54.840 -0.137 0.000 0.745 78 L CB -0.695 41.294 42.059 -0.118 0.000 0.894 78 L HN 0.234 nan 8.230 nan 0.000 0.432 79 R N -0.200 120.222 120.500 -0.131 0.000 2.066 79 R HA -0.176 4.161 4.340 -0.004 0.000 0.232 79 R C 2.354 178.671 176.300 0.028 0.000 1.131 79 R CA 1.696 57.742 56.100 -0.091 0.000 0.955 79 R CB -0.447 29.725 30.300 -0.214 0.000 0.851 79 R HN 0.255 nan 8.270 nan 0.000 0.432 80 Y N 0.836 121.145 120.300 0.015 0.000 2.293 80 Y HA -0.106 4.442 4.550 -0.004 0.000 0.291 80 Y C 2.330 178.227 175.900 -0.006 0.000 1.137 80 Y CA 0.560 58.671 58.100 0.019 0.000 1.202 80 Y CB -0.557 37.889 38.460 -0.023 0.000 0.990 80 Y HN 0.018 nan 8.280 nan 0.000 0.537 81 L N -1.335 119.949 121.223 0.102 0.000 2.027 81 L HA -0.264 4.074 4.340 -0.004 0.000 0.206 81 L C 2.431 179.364 176.870 0.104 0.000 1.074 81 L CA 1.669 56.532 54.840 0.037 0.000 0.745 81 L CB -0.442 41.614 42.059 -0.005 0.000 0.898 81 L HN 0.230 nan 8.230 nan 0.000 0.433 82 H N -0.458 118.636 119.070 0.041 0.000 2.319 82 H HA -0.171 4.383 4.556 -0.004 0.000 0.299 82 H C 2.078 177.488 175.328 0.136 0.000 1.092 82 H CA 1.911 58.001 56.048 0.069 0.000 1.302 82 H CB 0.039 29.831 29.762 0.051 0.000 1.373 82 H HN 0.367 nan 8.280 nan 0.000 0.497 83 A N 0.327 123.291 122.820 0.241 0.000 1.855 83 A HA -0.167 4.150 4.320 -0.004 0.000 0.215 83 A C 2.283 180.026 177.584 0.265 0.000 1.191 83 A CA 1.614 53.804 52.037 0.254 0.000 0.613 83 A CB -0.417 18.768 19.000 0.308 0.000 0.829 83 A HN 0.540 nan 8.150 nan 0.000 0.442 84 N N -0.088 118.756 118.700 0.240 0.000 2.270 84 N HA -0.103 4.634 4.740 -0.004 0.000 0.181 84 N C 1.827 177.479 175.510 0.236 0.000 1.016 84 N CA 1.194 54.386 53.050 0.237 0.000 0.870 84 N CB -0.361 38.200 38.487 0.125 0.000 0.979 84 N HN 0.499 nan 8.380 nan 0.000 0.431 85 G N 0.901 109.770 108.800 0.115 0.000 2.408 85 G HA2 -0.143 3.814 3.960 -0.004 0.000 0.217 85 G HA3 -0.143 3.814 3.960 -0.004 0.000 0.217 85 G C 1.683 176.709 174.900 0.211 0.000 1.150 85 G CA 0.922 46.088 45.100 0.110 0.000 0.776 85 G HN 0.379 nan 8.290 nan 0.000 0.542 86 A N 0.734 123.653 122.820 0.166 0.000 1.902 86 A HA 0.005 4.323 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 2.258 54.399 52.037 0.174 0.000 0.623 86 A CB -0.630 18.456 19.000 0.144 0.000 0.818 86 A HN 0.302 nan 8.150 nan 0.000 0.443 87 S N -1.229 114.738 115.700 0.444 0.000 2.368 87 S HA -0.064 4.404 4.470 -0.004 0.000 0.224 87 S C 1.593 176.545 174.600 0.587 0.000 1.029 87 S CA 1.251 59.843 58.200 0.653 0.000 0.988 87 S CB -0.495 63.197 63.200 0.820 0.000 0.838 87 S HN 0.575 nan 8.310 nan 0.000 0.462 88 F N 0.327 120.448 119.950 0.284 0.000 2.234 88 F HA -0.053 4.471 4.527 -0.004 0.000 0.299 88 F C 2.069 178.074 175.800 0.342 0.000 1.087 88 F CA 0.666 58.825 58.000 0.265 0.000 1.340 88 F CB -0.222 38.855 39.000 0.129 0.000 1.031 88 F HN 0.201 nan 8.300 nan 0.000 0.500 89 F N -0.010 120.045 119.950 0.175 0.000 2.134 89 F HA -0.213 4.312 4.527 -0.004 0.000 0.299 89 F C 1.864 177.464 175.800 -0.334 0.000 1.097 89 F CA 1.353 59.272 58.000 -0.134 0.000 1.264 89 F CB -1.096 37.697 39.000 -0.344 0.000 1.001 89 F HN -0.089 nan 8.300 nan 0.000 0.479 90 F N -0.336 119.596 119.950 -0.030 0.000 2.163 90 F HA -0.160 4.364 4.527 -0.004 0.000 0.297 90 F C 2.520 178.242 175.800 -0.129 0.000 1.094 90 F CA 1.200 58.984 58.000 -0.360 0.000 1.290 90 F CB -0.846 37.764 39.000 -0.649 0.000 1.017 90 F HN -0.110 nan 8.300 nan 0.000 0.483 91 M N -0.607 119.258 119.600 0.441 0.000 2.080 91 M HA -0.213 4.265 4.480 -0.004 0.000 0.260 91 M C 2.144 178.660 176.300 0.359 0.000 1.068 91 M CA 1.451 57.054 55.300 0.506 0.000 1.109 91 M CB -0.748 31.997 32.600 0.242 0.000 1.342 91 M HN -0.040 nan 8.290 nan 0.000 0.405 92 V N 0.035 120.117 119.914 0.279 0.000 2.427 92 V HA -0.264 3.854 4.120 -0.004 0.000 0.248 92 V C 2.349 178.565 176.094 0.203 0.000 1.051 92 V CA 1.699 64.151 62.300 0.253 0.000 1.048 92 V CB -0.548 31.411 31.823 0.226 0.000 0.666 92 V HN 0.521 nan 8.190 nan 0.000 0.456 93 M N -0.892 118.756 119.600 0.080 0.000 2.117 93 M HA -0.179 4.298 4.480 -0.004 0.000 0.262 93 M C 2.038 178.386 176.300 0.081 0.000 1.065 93 M CA 2.089 57.391 55.300 0.004 0.000 1.114 93 M CB -0.180 32.282 32.600 -0.231 0.000 1.361 93 M HN 0.310 nan 8.290 nan 0.000 0.408 94 F N 0.182 120.259 119.950 0.212 0.000 2.134 94 F HA -0.190 4.335 4.527 -0.004 0.000 0.299 94 F C 2.206 178.096 175.800 0.150 0.000 1.097 94 F CA 1.428 59.524 58.000 0.160 0.000 1.264 94 F CB -0.875 38.275 39.000 0.250 0.000 1.001 94 F HN 0.162 nan 8.300 nan 0.000 0.479 95 M N -1.401 118.447 119.600 0.413 0.000 2.132 95 M HA -0.205 4.272 4.480 -0.004 0.000 0.263 95 M C 2.269 178.776 176.300 0.345 0.000 1.065 95 M CA 1.642 57.177 55.300 0.392 0.000 1.122 95 M CB -0.658 32.243 32.600 0.503 0.000 1.365 95 M HN 0.102 nan 8.290 nan 0.000 0.411 96 H N 0.328 119.519 119.070 0.202 0.000 2.353 96 H HA -0.074 4.480 4.556 -0.004 0.000 0.300 96 H C 1.825 177.222 175.328 0.116 0.000 1.090 96 H CA 2.059 58.189 56.048 0.136 0.000 1.327 96 H CB -0.002 29.817 29.762 0.096 0.000 1.383 96 H HN 0.249 nan 8.280 nan 0.000 0.508 97 M N -0.675 118.989 119.600 0.105 0.000 2.099 97 M HA -0.075 4.403 4.480 -0.004 0.000 0.262 97 M C 2.647 179.040 176.300 0.155 0.000 1.067 97 M CA 1.478 56.816 55.300 0.064 0.000 1.124 97 M CB -0.156 32.429 32.600 -0.025 0.000 1.353 97 M HN 0.417 nan 8.290 nan 0.000 0.410 98 A N 0.341 123.240 122.820 0.133 0.000 1.933 98 A HA -0.189 4.129 4.320 -0.004 0.000 0.218 98 A C 2.220 179.817 177.584 0.023 0.000 1.175 98 A CA 1.655 53.774 52.037 0.136 0.000 0.628 98 A CB -0.621 18.440 19.000 0.101 0.000 0.814 98 A HN 0.311 nan 8.150 nan 0.000 0.444 99 K N 0.106 120.462 120.400 -0.072 0.000 2.057 99 K HA -0.113 4.204 4.320 -0.004 0.000 0.207 99 K C 2.035 178.593 176.600 -0.069 0.000 1.049 99 K CA 1.792 57.977 56.287 -0.170 0.000 0.931 99 K CB -0.976 31.464 32.500 -0.100 0.000 0.714 99 K HN 0.361 nan 8.250 nan 0.000 0.440 100 G N 1.521 110.313 108.800 -0.014 0.000 2.418 100 G HA2 -0.216 3.742 3.960 -0.004 0.000 0.217 100 G HA3 -0.216 3.742 3.960 -0.004 0.000 0.217 100 G C 1.584 176.506 174.900 0.036 0.000 1.158 100 G CA 0.586 45.718 45.100 0.053 0.000 0.771 100 G HN 0.251 nan 8.290 nan 0.000 0.545 101 L N -0.678 120.602 121.223 0.095 0.000 2.017 101 L HA -0.008 4.330 4.340 -0.004 0.000 0.208 101 L C 2.497 179.335 176.870 -0.054 0.000 1.073 101 L CA 1.529 56.422 54.840 0.088 0.000 0.745 101 L CB -0.940 41.237 42.059 0.197 0.000 0.894 101 L HN 0.379 nan 8.230 nan 0.000 0.432 102 Y N -1.490 118.505 120.300 -0.508 0.000 2.200 102 Y HA -0.281 4.267 4.550 -0.004 0.000 0.290 102 Y C 1.796 177.275 175.900 -0.702 0.000 1.137 102 Y CA 1.691 59.193 58.100 -0.997 0.000 1.163 102 Y CB -0.181 37.349 38.460 -1.550 0.000 0.988 102 Y HN 0.220 nan 8.280 nan 0.000 0.518 103 Y N -0.273 119.934 120.300 -0.155 0.000 2.461 103 Y HA 0.253 4.801 4.550 -0.004 0.000 0.277 103 Y C 1.637 177.391 175.900 -0.243 0.000 1.182 103 Y CA 0.102 58.125 58.100 -0.128 0.000 1.276 103 Y CB 0.164 38.641 38.460 0.028 0.000 1.087 103 Y HN 0.211 nan 8.280 nan 0.000 0.519 104 G N -0.049 108.584 108.800 -0.277 0.000 2.221 104 G HA2 -0.342 3.615 3.960 -0.004 0.000 0.265 104 G HA3 -0.342 3.615 3.960 -0.004 0.000 0.265 104 G C 0.993 175.431 174.900 -0.770 0.000 1.041 104 G CA 0.647 45.320 45.100 -0.713 0.000 0.807 104 G HN 0.412 nan 8.290 nan 0.000 0.502 105 S N -0.773 114.637 115.700 -0.482 0.000 2.447 105 S HA -0.073 4.395 4.470 -0.004 0.000 0.233 105 S C 1.868 176.250 174.600 -0.362 0.000 1.006 105 S CA 1.660 59.689 58.200 -0.286 0.000 0.957 105 S CB -0.345 62.796 63.200 -0.098 0.000 0.773 105 S HN 0.991 nan 8.310 nan 0.000 0.507 106 Y N 1.304 121.320 120.300 -0.473 0.000 2.561 106 Y HA 0.299 4.847 4.550 -0.004 0.000 0.291 106 Y C 0.827 176.469 175.900 -0.429 0.000 1.141 106 Y CA -0.671 57.019 58.100 -0.684 0.000 1.303 106 Y CB -0.652 36.743 38.460 -1.774 0.000 1.015 106 Y HN -0.036 nan 8.280 nan 0.000 0.547 107 R N 1.047 121.066 120.500 -0.800 0.000 2.707 107 R HA 0.166 4.503 4.340 -0.004 0.000 0.270 107 R C 0.551 176.676 176.300 -0.292 0.000 1.083 107 R CA 0.050 55.855 56.100 -0.492 0.000 1.182 107 R CB 0.457 30.447 30.300 -0.517 0.000 1.084 107 R HN 0.267 nan 8.270 nan 0.000 0.528 108 S N 1.665 117.223 115.700 -0.237 0.000 2.552 108 S HA 0.058 4.526 4.470 -0.004 0.000 0.289 108 S C -1.447 173.018 174.600 -0.226 0.000 1.304 108 S CA -1.163 56.919 58.200 -0.197 0.000 1.063 108 S CB 0.498 63.604 63.200 -0.157 0.000 0.848 108 S HN 0.478 nan 8.310 nan 0.000 0.499 109 P HA 0.259 nan 4.420 nan 0.000 0.249 109 P C -0.127 176.986 177.300 -0.312 0.000 1.583 109 P CA -0.125 62.737 63.100 -0.397 0.000 0.988 109 P CB -0.069 31.147 31.700 -0.807 0.000 1.530 110 R N -0.452 119.946 120.500 -0.170 0.000 2.552 110 R HA 0.187 4.525 4.340 -0.004 0.000 0.314 110 R C 1.477 177.808 176.300 0.052 0.000 1.041 110 R CA -0.186 55.893 56.100 -0.034 0.000 1.076 110 R CB 0.171 30.454 30.300 -0.029 0.000 1.290 110 R HN -0.012 nan 8.270 nan 0.000 0.563 111 V N 0.230 120.159 119.914 0.025 0.000 2.255 111 V HA -0.280 3.838 4.120 -0.004 0.000 0.247 111 V C 2.029 178.240 176.094 0.195 0.000 1.051 111 V CA 2.276 64.633 62.300 0.095 0.000 1.018 111 V CB -0.336 31.499 31.823 0.020 0.000 0.641 111 V HN 0.372 nan 8.190 nan 0.000 0.445 112 T N 0.501 115.148 114.554 0.154 0.000 2.699 112 T HA -0.232 4.116 4.350 -0.004 0.000 0.268 112 T C 1.889 176.706 174.700 0.195 0.000 1.036 112 T CA 1.963 64.162 62.100 0.165 0.000 1.147 112 T CB -0.416 68.537 68.868 0.142 0.000 0.862 112 T HN 0.290 nan 8.240 nan 0.000 0.446 113 L N 0.627 121.965 121.223 0.191 0.000 2.013 113 L HA -0.062 4.276 4.340 -0.004 0.000 0.212 113 L C 2.138 179.198 176.870 0.316 0.000 1.073 113 L CA 1.794 56.750 54.840 0.193 0.000 0.753 113 L CB -0.895 41.229 42.059 0.109 0.000 0.890 113 L HN 0.508 nan 8.230 nan 0.000 0.432 114 W N 0.198 121.570 121.300 0.121 0.000 2.358 114 W HA -0.236 4.422 4.660 -0.004 0.000 0.303 114 W C 2.114 178.706 176.519 0.120 0.000 1.208 114 W CA 1.530 58.949 57.345 0.124 0.000 1.274 114 W CB -0.218 29.306 29.460 0.106 0.000 1.138 114 W HN 0.336 nan 8.180 nan 0.000 0.515 115 N N 0.596 119.417 118.700 0.201 0.000 2.120 115 N HA -0.162 4.576 4.740 -0.004 0.000 0.188 115 N C 1.715 177.242 175.510 0.028 0.000 1.024 115 N CA 1.832 54.934 53.050 0.086 0.000 0.852 115 N CB -0.962 37.617 38.487 0.155 0.000 1.003 115 N HN 0.024 nan 8.380 nan 0.000 0.424 116 V N 0.676 120.648 119.914 0.097 0.000 2.427 116 V HA -0.119 3.998 4.120 -0.004 0.000 0.248 116 V C 2.345 178.430 176.094 -0.014 0.000 1.051 116 V CA 1.924 64.276 62.300 0.087 0.000 1.048 116 V CB -1.156 30.779 31.823 0.187 0.000 0.666 116 V HN 0.355 nan 8.190 nan 0.000 0.456 117 G N -0.361 108.413 108.800 -0.042 0.000 2.422 117 G HA2 -0.198 3.759 3.960 -0.004 0.000 0.218 117 G HA3 -0.198 3.759 3.960 -0.004 0.000 0.218 117 G C 1.656 176.407 174.900 -0.249 0.000 1.146 117 G CA 1.188 46.148 45.100 -0.234 0.000 0.769 117 G HN 0.394 nan 8.290 nan 0.000 0.547 118 V N 1.019 120.761 119.914 -0.287 0.000 2.427 118 V HA -0.116 4.002 4.120 -0.004 0.000 0.248 118 V C 2.767 178.853 176.094 -0.015 0.000 1.051 118 V CA 1.343 63.533 62.300 -0.184 0.000 1.048 118 V CB -0.298 31.396 31.823 -0.215 0.000 0.666 118 V HN 0.401 nan 8.190 nan 0.000 0.456 119 I N -0.420 120.130 120.570 -0.032 0.000 2.226 119 I HA -0.263 3.905 4.170 -0.004 0.000 0.245 119 I C 2.294 178.399 176.117 -0.020 0.000 1.100 119 I CA 1.785 63.081 61.300 -0.008 0.000 1.374 119 I CB -0.310 37.690 38.000 0.001 0.000 1.057 119 I HN 0.232 nan 8.210 nan 0.000 0.413 120 I N 0.093 120.632 120.570 -0.051 0.000 2.208 120 I HA -0.345 3.822 4.170 -0.004 0.000 0.245 120 I C 2.518 178.606 176.117 -0.049 0.000 1.097 120 I CA 1.524 62.778 61.300 -0.078 0.000 1.363 120 I CB -0.374 37.534 38.000 -0.153 0.000 1.051 120 I HN 0.175 nan 8.210 nan 0.000 0.413 121 F N 1.681 121.517 119.950 -0.190 0.000 2.095 121 F HA -0.266 4.259 4.527 -0.004 0.000 0.298 121 F C 2.567 178.297 175.800 -0.118 0.000 1.104 121 F CA 2.140 60.036 58.000 -0.173 0.000 1.232 121 F CB -0.872 38.040 39.000 -0.147 0.000 0.987 121 F HN -0.044 nan 8.300 nan 0.000 0.475 122 T N 1.545 116.014 114.554 -0.142 0.000 2.708 122 T HA -0.180 4.167 4.350 -0.004 0.000 0.266 122 T C 2.217 176.819 174.700 -0.163 0.000 1.037 122 T CA 1.800 63.770 62.100 -0.217 0.000 1.146 122 T CB -0.567 68.264 68.868 -0.062 0.000 0.865 122 T HN 0.246 nan 8.240 nan 0.000 0.435 123 L N 0.679 121.843 121.223 -0.099 0.000 2.083 123 L HA -0.115 4.223 4.340 -0.004 0.000 0.209 123 L C 2.853 179.664 176.870 -0.099 0.000 1.083 123 L CA 1.152 55.950 54.840 -0.070 0.000 0.752 123 L CB -0.937 41.093 42.059 -0.049 0.000 0.899 123 L HN 0.305 nan 8.230 nan 0.000 0.433 124 T N -0.108 114.339 114.554 -0.179 0.000 2.812 124 T HA -0.073 4.274 4.350 -0.004 0.000 0.264 124 T C 1.981 176.613 174.700 -0.112 0.000 1.042 124 T CA 0.850 62.790 62.100 -0.267 0.000 1.140 124 T CB 0.012 68.555 68.868 -0.541 0.000 0.870 124 T HN 0.074 nan 8.240 nan 0.000 0.445 125 I N 1.903 122.392 120.570 -0.135 0.000 2.179 125 I HA -0.129 4.038 4.170 -0.004 0.000 0.242 125 I C 2.953 179.072 176.117 0.004 0.000 1.088 125 I CA 1.279 62.522 61.300 -0.095 0.000 1.357 125 I CB -1.578 36.194 38.000 -0.379 0.000 1.051 125 I HN 0.191 nan 8.210 nan 0.000 0.409 126 A N 0.365 123.183 122.820 -0.004 0.000 1.933 126 A HA -0.188 4.130 4.320 -0.004 0.000 0.218 126 A C 2.428 180.105 177.584 0.156 0.000 1.175 126 A CA 2.347 54.450 52.037 0.110 0.000 0.628 126 A CB -1.046 18.002 19.000 0.078 0.000 0.814 126 A HN 0.418 nan 8.150 nan 0.000 0.444 127 T N 0.233 114.845 114.554 0.097 0.000 2.746 127 T HA -0.020 4.327 4.350 -0.004 0.000 0.267 127 T C 2.218 177.040 174.700 0.203 0.000 1.039 127 T CA 1.594 63.785 62.100 0.151 0.000 1.142 127 T CB -0.420 68.491 68.868 0.072 0.000 0.866 127 T HN 0.595 nan 8.240 nan 0.000 0.444 128 A N 1.140 124.062 122.820 0.170 0.000 1.930 128 A HA -0.001 4.317 4.320 -0.004 0.000 0.217 128 A C 2.004 179.679 177.584 0.153 0.000 1.175 128 A CA 1.338 53.490 52.037 0.191 0.000 0.627 128 A CB -0.877 18.288 19.000 0.275 0.000 0.815 128 A HN 0.535 nan 8.150 nan 0.000 0.443 129 F N 0.767 120.737 119.950 0.033 0.000 2.102 129 F HA -0.121 4.404 4.527 -0.004 0.000 0.298 129 F C 1.751 177.537 175.800 -0.023 0.000 1.105 129 F CA 1.651 59.654 58.000 0.005 0.000 1.239 129 F CB -0.532 38.438 39.000 -0.051 0.000 0.991 129 F HN 0.126 nan 8.300 nan 0.000 0.474 130 L N 0.440 121.298 121.223 -0.608 0.000 2.079 130 L HA -0.146 4.192 4.340 -0.004 0.000 0.210 130 L C 2.832 179.361 176.870 -0.569 0.000 1.081 130 L CA 1.443 55.866 54.840 -0.696 0.000 0.752 130 L CB -1.561 40.335 42.059 -0.272 0.000 0.896 130 L HN 0.413 nan 8.230 nan 0.000 0.433 131 G N -1.452 106.897 108.800 -0.753 0.000 2.402 131 G HA2 -0.321 3.637 3.960 -0.004 0.000 0.216 131 G HA3 -0.321 3.637 3.960 -0.004 0.000 0.216 131 G C 1.466 176.204 174.900 -0.270 0.000 1.162 131 G CA 0.408 44.944 45.100 -0.939 0.000 0.777 131 G HN 0.270 nan 8.290 nan 0.000 0.539 132 Y N 1.082 121.243 120.300 -0.231 0.000 2.207 132 Y HA -0.203 4.345 4.550 -0.003 0.000 0.287 132 Y C 2.832 178.685 175.900 -0.078 0.000 1.156 132 Y CA 1.082 59.127 58.100 -0.091 0.000 1.182 132 Y CB -0.407 38.042 38.460 -0.017 0.000 0.979 132 Y HN 0.265 nan 8.280 nan 0.000 0.521 133 C N -1.588 117.649 119.300 -0.104 0.000 2.432 133 C HA -0.157 4.301 4.460 -0.004 0.000 0.280 133 C C 2.896 177.922 174.990 0.061 0.000 1.353 133 C CA 0.801 59.806 59.018 -0.022 0.000 1.766 133 C CB -1.839 25.908 27.740 0.012 0.000 1.924 133 C HN 0.704 nan 8.230 nan 0.000 0.509 134 C N 0.332 119.631 119.300 -0.001 0.000 2.432 134 C HA -0.052 4.406 4.460 -0.004 0.000 0.280 134 C C 2.687 177.765 174.990 0.146 0.000 1.353 134 C CA 0.859 59.928 59.018 0.086 0.000 1.766 134 C CB -1.296 26.400 27.740 -0.073 0.000 1.924 134 C HN 0.562 nan 8.230 nan 0.000 0.509 135 V N -1.477 118.445 119.914 0.014 0.000 2.515 135 V HA -0.169 3.949 4.120 -0.004 0.000 0.250 135 V C 1.336 177.544 176.094 0.190 0.000 1.058 135 V CA 1.588 63.889 62.300 0.003 0.000 1.064 135 V CB -0.921 30.787 31.823 -0.193 0.000 0.675 135 V HN 0.599 nan 8.190 nan 0.000 0.461 136 Y N 0.624 120.946 120.300 0.036 0.000 3.389 136 Y HA -0.183 4.364 4.550 -0.005 0.000 0.213 136 Y C 0.864 176.869 175.900 0.175 0.000 1.272 136 Y CA 0.190 58.342 58.100 0.088 0.000 1.444 136 Y CB -1.222 37.295 38.460 0.095 0.000 1.445 136 Y HN 0.274 nan 8.280 nan 0.000 0.583 137 G N 0.221 108.983 108.800 -0.064 0.000 2.510 137 G HA2 0.260 4.217 3.960 -0.004 0.000 0.280 137 G HA3 0.260 4.217 3.960 -0.004 0.000 0.280 137 G C 0.552 175.289 174.900 -0.272 0.000 1.386 137 G CA 0.090 45.161 45.100 -0.049 0.000 1.047 137 G HN 0.294 nan 8.290 nan 0.000 0.527 138 Q N -1.001 118.711 119.800 -0.148 0.000 2.046 138 Q HA -0.066 4.271 4.340 -0.004 0.000 0.200 138 Q C 2.755 178.789 176.000 0.057 0.000 0.975 138 Q CA 1.069 56.843 55.803 -0.048 0.000 0.836 138 Q CB -0.247 28.526 28.738 0.059 0.000 0.896 138 Q HN 0.430 nan 8.270 nan 0.000 0.428 139 M N 0.068 119.676 119.600 0.013 0.000 2.213 139 M HA -0.085 4.393 4.480 -0.004 0.000 0.263 139 M C 2.129 178.509 176.300 0.133 0.000 1.062 139 M CA 1.026 56.388 55.300 0.102 0.000 1.105 139 M CB -0.962 31.713 32.600 0.126 0.000 1.385 139 M HN 0.011 nan 8.290 nan 0.000 0.417 140 S N -0.586 115.064 115.700 -0.083 0.000 2.348 140 S HA -0.187 4.281 4.470 -0.004 0.000 0.221 140 S C 1.864 176.464 174.600 0.001 0.000 1.033 140 S CA 1.571 59.728 58.200 -0.072 0.000 1.010 140 S CB -0.542 62.565 63.200 -0.155 0.000 0.891 140 S HN 0.572 nan 8.310 nan 0.000 0.442 141 H N -0.239 118.661 119.070 -0.283 0.000 2.319 141 H HA -0.133 4.421 4.556 -0.003 0.000 0.299 141 H C 1.776 176.841 175.328 -0.438 0.000 1.092 141 H CA 2.101 57.897 56.048 -0.420 0.000 1.302 141 H CB -0.249 29.016 29.762 -0.829 0.000 1.373 141 H HN 0.486 nan 8.280 nan 0.000 0.497 142 W N -0.129 121.254 121.300 0.137 0.000 2.436 142 W HA 0.089 4.746 4.660 -0.004 0.000 0.284 142 W C 2.780 179.378 176.519 0.131 0.000 1.225 142 W CA 0.632 58.053 57.345 0.126 0.000 1.271 142 W CB -0.360 29.171 29.460 0.119 0.000 1.114 142 W HN 0.296 nan 8.180 nan 0.000 0.559 143 G N 0.551 109.533 108.800 0.303 0.000 2.404 143 G HA2 -0.213 3.745 3.960 -0.004 0.000 0.215 143 G HA3 -0.213 3.745 3.960 -0.004 0.000 0.215 143 G C 1.686 176.837 174.900 0.418 0.000 1.174 143 G CA 1.382 46.679 45.100 0.327 0.000 0.780 143 G HN 0.270 nan 8.290 nan 0.000 0.537 144 A N 0.202 123.276 122.820 0.423 0.000 1.940 144 A HA -0.025 4.292 4.320 -0.004 0.000 0.219 144 A C 2.525 180.375 177.584 0.444 0.000 1.176 144 A CA 2.500 54.885 52.037 0.579 0.000 0.631 144 A CB -0.923 18.326 19.000 0.415 0.000 0.814 144 A HN 0.314 nan 8.150 nan 0.000 0.446 145 T N -0.497 114.178 114.554 0.202 0.000 2.701 145 T HA -0.113 4.235 4.350 -0.004 0.000 0.263 145 T C 1.911 176.856 174.700 0.408 0.000 1.040 145 T CA 1.601 63.872 62.100 0.285 0.000 1.147 145 T CB -0.493 68.473 68.868 0.164 0.000 0.865 145 T HN 0.137 nan 8.240 nan 0.000 0.426 146 V N 1.308 121.424 119.914 0.336 0.000 2.287 146 V HA -0.144 3.974 4.120 -0.004 0.000 0.248 146 V C 2.392 178.585 176.094 0.165 0.000 1.053 146 V CA 1.606 64.057 62.300 0.252 0.000 1.027 146 V CB -0.560 31.392 31.823 0.216 0.000 0.646 146 V HN 0.464 nan 8.190 nan 0.000 0.447 147 I N 0.604 121.238 120.570 0.107 0.000 2.315 147 I HA -0.197 3.971 4.170 -0.004 0.000 0.248 147 I C 2.616 178.793 176.117 0.099 0.000 1.117 147 I CA 1.854 63.111 61.300 -0.072 0.000 1.404 147 I CB -0.608 37.079 38.000 -0.521 0.000 1.071 147 I HN 0.505 nan 8.210 nan 0.000 0.419 148 T N -2.109 112.641 114.554 0.327 0.000 2.951 148 T HA -0.072 4.276 4.350 -0.004 0.000 0.268 148 T C 1.698 176.596 174.700 0.329 0.000 1.073 148 T CA 0.870 63.238 62.100 0.448 0.000 1.134 148 T CB -0.383 68.826 68.868 0.568 0.000 0.884 148 T HN 0.194 nan 8.240 nan 0.000 0.479 149 N N 0.965 119.818 118.700 0.255 0.000 2.453 149 N HA 0.058 4.796 4.740 -0.004 0.000 0.183 149 N C 1.511 177.065 175.510 0.072 0.000 1.041 149 N CA 0.284 53.429 53.050 0.159 0.000 0.900 149 N CB -0.452 38.166 38.487 0.218 0.000 0.961 149 N HN 0.230 nan 8.380 nan 0.000 0.443 150 L N 0.045 121.259 121.223 -0.015 0.000 2.129 150 L HA -0.123 4.214 4.340 -0.004 0.000 0.212 150 L C 1.417 178.117 176.870 -0.284 0.000 1.087 150 L CA 1.385 56.110 54.840 -0.191 0.000 0.757 150 L CB -0.887 40.952 42.059 -0.366 0.000 0.896 150 L HN 0.108 nan 8.230 nan 0.000 0.434 151 F N -1.238 118.738 119.950 0.043 0.000 2.661 151 F HA -0.063 4.461 4.527 -0.004 0.000 0.298 151 F C 2.557 178.350 175.800 -0.012 0.000 1.137 151 F CA 0.766 58.773 58.000 0.011 0.000 1.454 151 F CB -0.942 38.063 39.000 0.008 0.000 1.103 151 F HN 0.177 nan 8.300 nan 0.000 0.577 152 S N 0.132 115.889 115.700 0.095 0.000 2.474 152 S HA -0.056 4.412 4.470 -0.004 0.000 0.235 152 S C 2.094 176.706 174.600 0.021 0.000 0.997 152 S CA 0.604 58.833 58.200 0.048 0.000 0.949 152 S CB -0.592 62.627 63.200 0.031 0.000 0.766 152 S HN 0.232 nan 8.310 nan 0.000 0.517 153 A N 1.102 123.924 122.820 0.004 0.000 2.172 153 A HA 0.326 4.644 4.320 -0.004 0.000 0.216 153 A C 0.910 178.472 177.584 -0.036 0.000 1.154 153 A CA 0.121 52.147 52.037 -0.019 0.000 0.701 153 A CB -0.683 18.304 19.000 -0.023 0.000 0.789 153 A HN 0.631 nan 8.150 nan 0.000 0.465 154 I N 2.576 123.138 120.570 -0.014 0.000 2.452 154 I HA 0.116 4.284 4.170 -0.004 0.000 0.287 154 I C -1.871 174.197 176.117 -0.082 0.000 1.079 154 I CA -1.900 59.382 61.300 -0.030 0.000 1.387 154 I CB 0.896 38.912 38.000 0.028 0.000 1.404 154 I HN 0.140 nan 8.210 nan 0.000 0.522 155 P HA 0.021 nan 4.420 nan 0.000 0.266 155 P C 0.311 177.392 177.300 -0.365 0.000 1.195 155 P CA 0.401 63.234 63.100 -0.444 0.000 0.768 155 P CB 0.596 31.871 31.700 -0.707 0.000 0.838 156 F N -0.621 119.333 119.950 0.006 0.000 2.544 156 F HA -0.357 4.168 4.527 -0.004 0.000 0.723 156 F C 1.842 177.643 175.800 0.000 0.000 0.486 156 F CA 1.561 59.562 58.000 0.002 0.000 0.738 156 F CB -1.866 37.131 39.000 -0.005 0.000 1.608 156 F HN 0.242 nan 8.300 nan 0.000 0.272 157 V N -0.563 119.470 119.914 0.198 0.000 3.649 157 V HA 0.404 4.521 4.120 -0.004 0.000 0.275 157 V C 1.873 178.000 176.094 0.056 0.000 1.281 157 V CA 1.326 63.683 62.300 0.095 0.000 1.143 157 V CB -0.412 31.445 31.823 0.057 0.000 0.892 157 V HN 0.672 nan 8.190 nan 0.000 0.441 158 G N 1.665 110.497 108.800 0.053 0.000 2.476 158 G HA2 -0.302 3.656 3.960 -0.004 0.000 0.218 158 G HA3 -0.302 3.656 3.960 -0.004 0.000 0.218 158 G C 1.396 176.320 174.900 0.039 0.000 1.164 158 G CA 1.310 46.442 45.100 0.053 0.000 0.768 158 G HN 0.571 nan 8.290 nan 0.000 0.560 159 N N 0.807 119.525 118.700 0.030 0.000 2.331 159 N HA -0.069 4.669 4.740 -0.004 0.000 0.180 159 N C 1.465 176.980 175.510 0.009 0.000 1.019 159 N CA 1.072 54.127 53.050 0.008 0.000 0.881 159 N CB -0.131 38.377 38.487 0.035 0.000 0.972 159 N HN 0.212 nan 8.380 nan 0.000 0.435 160 D N 1.122 121.542 120.400 0.034 0.000 2.149 160 D HA -0.013 4.625 4.640 -0.004 0.000 0.201 160 D C 2.050 178.387 176.300 0.062 0.000 0.972 160 D CA 0.292 54.319 54.000 0.045 0.000 0.835 160 D CB 0.005 40.820 40.800 0.026 0.000 0.966 160 D HN 0.122 nan 8.370 nan 0.000 0.476 161 I N 0.682 121.276 120.570 0.040 0.000 2.226 161 I HA -0.170 3.998 4.170 -0.004 0.000 0.245 161 I C 2.481 178.664 176.117 0.110 0.000 1.100 161 I CA 0.649 62.001 61.300 0.087 0.000 1.374 161 I CB -1.175 36.849 38.000 0.040 0.000 1.057 161 I HN -0.075 nan 8.210 nan 0.000 0.413 162 V N 1.421 121.301 119.914 -0.057 0.000 2.358 162 V HA -0.231 3.886 4.120 -0.004 0.000 0.246 162 V C 2.725 178.538 176.094 -0.469 0.000 1.047 162 V CA 2.055 64.139 62.300 -0.360 0.000 1.035 162 V CB -0.851 30.658 31.823 -0.523 0.000 0.658 162 V HN 0.576 nan 8.190 nan 0.000 0.452 163 S N -1.158 114.442 115.700 -0.167 0.000 2.402 163 S HA -0.255 4.213 4.470 -0.004 0.000 0.229 163 S C 1.677 176.365 174.600 0.147 0.000 1.021 163 S CA 1.301 59.532 58.200 0.051 0.000 0.974 163 S CB -0.733 62.555 63.200 0.146 0.000 0.800 163 S HN 0.748 nan 8.310 nan 0.000 0.484 164 W N 2.114 123.388 121.300 -0.043 0.000 2.409 164 W HA 0.201 4.859 4.660 -0.003 0.000 0.299 164 W C 1.754 178.273 176.519 0.000 0.000 1.203 164 W CA 0.742 58.075 57.345 -0.019 0.000 1.298 164 W CB -0.416 29.021 29.460 -0.039 0.000 1.127 164 W HN 0.234 nan 8.180 nan 0.000 0.528 165 L N -0.522 120.647 121.223 -0.090 0.000 2.046 165 L HA -0.226 4.111 4.340 -0.004 0.000 0.208 165 L C 2.367 179.218 176.870 -0.031 0.000 1.077 165 L CA 1.282 56.000 54.840 -0.204 0.000 0.747 165 L CB -0.982 41.064 42.059 -0.021 0.000 0.896 165 L HN 0.086 nan 8.230 nan 0.000 0.432 166 W N -0.089 121.159 121.300 -0.086 0.000 2.418 166 W HA 0.072 4.731 4.660 -0.002 0.000 0.292 166 W C 1.833 178.236 176.519 -0.194 0.000 1.213 166 W CA 1.133 58.398 57.345 -0.134 0.000 1.283 166 W CB -1.105 28.337 29.460 -0.031 0.000 1.119 166 W HN 0.366 nan 8.180 nan 0.000 0.542 167 G N -0.019 108.818 108.800 0.061 0.000 2.136 167 G HA2 0.054 4.011 3.960 -0.004 0.000 0.242 167 G HA3 0.054 4.011 3.960 -0.004 0.000 0.242 167 G C 0.453 175.333 174.900 -0.033 0.000 0.989 167 G CA 0.412 45.483 45.100 -0.047 0.000 0.682 167 G HN 0.762 nan 8.290 nan 0.000 0.522 168 G N -2.153 106.685 108.800 0.063 0.000 2.356 168 G HA2 0.521 4.479 3.960 -0.004 0.000 0.281 168 G HA3 0.521 4.479 3.960 -0.004 0.000 0.281 168 G C 0.199 175.208 174.900 0.182 0.000 1.246 168 G CA 0.293 45.358 45.100 -0.059 0.000 0.889 168 G HN 0.342 nan 8.290 nan 0.000 0.486 169 F N 1.743 121.787 119.950 0.157 0.000 2.407 169 F HA 0.335 4.859 4.527 -0.005 0.000 0.299 169 F C 1.767 177.665 175.800 0.164 0.000 1.097 169 F CA 0.641 58.754 58.000 0.188 0.000 1.422 169 F CB -0.183 38.873 39.000 0.095 0.000 1.067 169 F HN 0.686 nan 8.300 nan 0.000 0.539 170 S N -2.575 113.153 115.700 0.048 0.000 2.655 170 S HA 0.427 4.894 4.470 -0.004 0.000 0.266 170 S C -1.037 173.026 174.600 -0.895 0.000 1.149 170 S CA -1.192 56.584 58.200 -0.706 0.000 0.818 170 S CB 1.072 64.068 63.200 -0.340 0.000 1.130 170 S HN -0.284 nan 8.310 nan 0.000 0.476 171 V N 3.013 122.206 119.914 -1.202 0.000 2.434 171 V HA 0.452 4.570 4.120 -0.004 0.000 0.281 171 V C 0.668 176.535 176.094 -0.379 0.000 1.005 171 V CA 1.146 62.954 62.300 -0.819 0.000 1.089 171 V CB -0.728 30.607 31.823 -0.814 0.000 0.978 171 V HN 1.074 nan 8.190 nan 0.000 0.474 172 S N 3.693 119.194 115.700 -0.331 0.000 2.998 172 S HA 0.315 4.783 4.470 -0.004 0.000 0.321 172 S C 1.103 175.535 174.600 -0.280 0.000 1.171 172 S CA -0.213 57.841 58.200 -0.244 0.000 0.882 172 S CB 1.017 64.109 63.200 -0.181 0.000 1.301 172 S HN 0.504 nan 8.310 nan 0.000 0.629 173 N N 1.857 120.414 118.700 -0.238 0.000 2.036 173 N HA -0.085 4.652 4.740 -0.004 0.000 0.195 173 N C -1.089 174.298 175.510 -0.206 0.000 1.037 173 N CA 1.985 54.899 53.050 -0.227 0.000 0.855 173 N CB -1.235 37.148 38.487 -0.174 0.000 1.033 173 N HN 0.342 nan 8.380 nan 0.000 0.423 174 P HA -0.086 nan 4.420 nan 0.000 0.216 174 P C 1.142 178.300 177.300 -0.237 0.000 1.150 174 P CA 1.614 64.610 63.100 -0.172 0.000 0.843 174 P CB -0.185 31.422 31.700 -0.154 0.000 0.787 175 T N -0.428 113.935 114.554 -0.319 0.000 2.701 175 T HA -0.100 4.247 4.350 -0.004 0.000 0.263 175 T C 1.701 176.009 174.700 -0.654 0.000 1.040 175 T CA 1.077 62.843 62.100 -0.555 0.000 1.147 175 T CB -0.727 67.810 68.868 -0.552 0.000 0.865 175 T HN -0.020 nan 8.240 nan 0.000 0.426 176 I N 1.688 122.028 120.570 -0.383 0.000 2.315 176 I HA -0.087 4.081 4.170 -0.004 0.000 0.248 176 I C 2.546 178.660 176.117 -0.005 0.000 1.117 176 I CA 1.236 62.427 61.300 -0.182 0.000 1.404 176 I CB -1.286 36.592 38.000 -0.204 0.000 1.071 176 I HN 0.379 nan 8.210 nan 0.000 0.419 177 Q N 0.678 120.451 119.800 -0.045 0.000 2.079 177 Q HA -0.180 4.158 4.340 -0.004 0.000 0.200 177 Q C 2.302 178.374 176.000 0.119 0.000 0.974 177 Q CA 1.357 57.204 55.803 0.072 0.000 0.840 177 Q CB -0.236 28.505 28.738 0.005 0.000 0.898 177 Q HN 0.611 nan 8.270 nan 0.000 0.430 178 R N -0.380 120.126 120.500 0.010 0.000 2.115 178 R HA -0.056 4.282 4.340 -0.004 0.000 0.226 178 R C 1.695 178.141 176.300 0.244 0.000 1.100 178 R CA 0.997 57.132 56.100 0.057 0.000 0.980 178 R CB -0.293 29.982 30.300 -0.041 0.000 0.875 178 R HN 0.075 nan 8.270 nan 0.000 0.445 179 F N 0.915 120.893 119.950 0.046 0.000 2.259 179 F HA -0.004 4.521 4.527 -0.003 0.000 0.298 179 F C 2.066 177.934 175.800 0.114 0.000 1.088 179 F CA -0.044 57.978 58.000 0.038 0.000 1.358 179 F CB -0.934 38.050 39.000 -0.026 0.000 1.040 179 F HN -0.020 nan 8.300 nan 0.000 0.505 180 F N 0.642 120.742 119.950 0.251 0.000 2.146 180 F HA -0.028 4.497 4.527 -0.003 0.000 0.298 180 F C 2.311 178.264 175.800 0.254 0.000 1.096 180 F CA 1.409 59.551 58.000 0.237 0.000 1.275 180 F CB -0.268 38.900 39.000 0.279 0.000 1.008 180 F HN -0.104 nan 8.300 nan 0.000 0.480 181 A N 0.582 123.362 122.820 -0.067 0.000 1.908 181 A HA -0.164 4.154 4.320 -0.004 0.000 0.218 181 A C 1.981 179.511 177.584 -0.090 0.000 1.181 181 A CA 1.662 53.593 52.037 -0.177 0.000 0.627 181 A CB -1.065 17.914 19.000 -0.036 0.000 0.818 181 A HN 0.420 nan 8.150 nan 0.000 0.445 182 L N -0.924 120.317 121.223 0.029 0.000 2.141 182 L HA -0.093 4.244 4.340 -0.004 0.000 0.209 182 L C 2.264 179.177 176.870 0.072 0.000 1.094 182 L CA 2.148 57.021 54.840 0.056 0.000 0.763 182 L CB -1.435 40.678 42.059 0.090 0.000 0.908 182 L HN 0.678 nan 8.230 nan 0.000 0.437 183 H N -2.022 117.027 119.070 -0.036 0.000 2.423 183 H HA -0.217 4.337 4.556 -0.004 0.000 0.297 183 H C 2.140 177.452 175.328 -0.026 0.000 1.075 183 H CA 1.672 57.699 56.048 -0.034 0.000 1.342 183 H CB -0.141 29.617 29.762 -0.007 0.000 1.395 183 H HN 0.414 nan 8.280 nan 0.000 0.530 184 Y N -0.569 119.548 120.300 -0.305 0.000 2.263 184 Y HA -0.112 4.436 4.550 -0.005 0.000 0.292 184 Y C 2.449 178.315 175.900 -0.058 0.000 1.130 184 Y CA 0.696 58.626 58.100 -0.284 0.000 1.179 184 Y CB 0.118 38.344 38.460 -0.390 0.000 0.998 184 Y HN 0.244 nan 8.280 nan 0.000 0.532 185 L N -0.682 120.655 121.223 0.191 0.000 2.023 185 L HA -0.182 4.156 4.340 -0.004 0.000 0.205 185 L C 2.165 179.142 176.870 0.180 0.000 1.073 185 L CA 1.285 56.250 54.840 0.209 0.000 0.745 185 L CB -0.587 41.520 42.059 0.079 0.000 0.900 185 L HN 0.141 nan 8.230 nan 0.000 0.435 186 V N 0.735 120.690 119.914 0.067 0.000 2.324 186 V HA -0.216 3.902 4.120 -0.004 0.000 0.250 186 V C -0.212 175.869 176.094 -0.022 0.000 1.060 186 V CA 2.024 64.342 62.300 0.031 0.000 1.042 186 V CB -2.083 29.755 31.823 0.025 0.000 0.650 186 V HN 0.364 nan 8.190 nan 0.000 0.450 187 P HA -0.160 nan 4.420 nan 0.000 0.216 187 P C 1.571 178.701 177.300 -0.284 0.000 1.150 187 P CA 1.636 64.579 63.100 -0.263 0.000 0.843 187 P CB -0.165 31.259 31.700 -0.461 0.000 0.787 188 F N -1.652 118.291 119.950 -0.013 0.000 2.259 188 F HA -0.049 4.475 4.527 -0.004 0.000 0.298 188 F C 2.203 177.997 175.800 -0.010 0.000 1.088 188 F CA 0.791 58.787 58.000 -0.008 0.000 1.358 188 F CB -0.801 38.199 39.000 0.001 0.000 1.040 188 F HN -0.156 nan 8.300 nan 0.000 0.505 189 I N -0.236 120.420 120.570 0.143 0.000 2.439 189 I HA -0.248 3.920 4.170 -0.004 0.000 0.251 189 I C 2.183 178.322 176.117 0.037 0.000 1.139 189 I CA 1.131 62.479 61.300 0.080 0.000 1.438 189 I CB -0.364 37.671 38.000 0.059 0.000 1.085 189 I HN 0.106 nan 8.210 nan 0.000 0.427 190 I N 0.922 121.496 120.570 0.007 0.000 2.226 190 I HA -0.275 3.893 4.170 -0.004 0.000 0.245 190 I C 2.831 178.943 176.117 -0.008 0.000 1.100 190 I CA 1.288 62.577 61.300 -0.018 0.000 1.374 190 I CB -0.443 37.532 38.000 -0.042 0.000 1.057 190 I HN 0.171 nan 8.210 nan 0.000 0.413 191 A N 0.791 123.607 122.820 -0.006 0.000 1.908 191 A HA -0.204 4.113 4.320 -0.004 0.000 0.218 191 A C 2.519 180.118 177.584 0.025 0.000 1.181 191 A CA 1.997 54.036 52.037 0.004 0.000 0.627 191 A CB -0.797 18.215 19.000 0.021 0.000 0.818 191 A HN 0.447 nan 8.150 nan 0.000 0.445 192 A N -1.233 121.613 122.820 0.043 0.000 1.969 192 A HA -0.037 4.281 4.320 -0.004 0.000 0.218 192 A C 2.132 179.738 177.584 0.036 0.000 1.169 192 A CA 1.727 53.787 52.037 0.039 0.000 0.635 192 A CB -0.402 18.625 19.000 0.045 0.000 0.810 192 A HN 0.429 nan 8.150 nan 0.000 0.445 193 M N -0.551 119.067 119.600 0.031 0.000 2.254 193 M HA -0.046 4.432 4.480 -0.004 0.000 0.265 193 M C 2.124 178.454 176.300 0.049 0.000 1.066 193 M CA 1.016 56.336 55.300 0.033 0.000 1.123 193 M CB -1.047 31.558 32.600 0.007 0.000 1.388 193 M HN 0.238 nan 8.290 nan 0.000 0.425 194 V N 0.535 120.468 119.914 0.032 0.000 2.407 194 V HA -0.241 3.876 4.120 -0.004 0.000 0.248 194 V C 2.359 178.518 176.094 0.109 0.000 1.055 194 V CA 1.388 63.726 62.300 0.063 0.000 1.049 194 V CB -0.486 31.351 31.823 0.023 0.000 0.662 194 V HN 0.351 nan 8.190 nan 0.000 0.455 195 I N -0.799 119.804 120.570 0.055 0.000 2.252 195 I HA -0.290 3.877 4.170 -0.004 0.000 0.245 195 I C 2.460 178.620 176.117 0.071 0.000 1.102 195 I CA 1.746 63.061 61.300 0.024 0.000 1.385 195 I CB -0.228 37.765 38.000 -0.013 0.000 1.064 195 I HN 0.270 nan 8.210 nan 0.000 0.414 196 M N -0.718 118.937 119.600 0.091 0.000 2.213 196 M HA -0.242 4.236 4.480 -0.004 0.000 0.263 196 M C 2.364 178.768 176.300 0.174 0.000 1.062 196 M CA 1.636 57.004 55.300 0.113 0.000 1.105 196 M CB -0.656 32.002 32.600 0.096 0.000 1.385 196 M HN 0.270 nan 8.290 nan 0.000 0.417 197 H N 0.696 119.811 119.070 0.076 0.000 2.326 197 H HA -0.040 4.514 4.556 -0.004 0.000 0.301 197 H C 1.741 177.149 175.328 0.134 0.000 1.081 197 H CA 1.704 57.811 56.048 0.099 0.000 1.334 197 H CB -0.057 29.757 29.762 0.086 0.000 1.385 197 H HN 0.251 nan 8.280 nan 0.000 0.504 198 L N -0.666 120.672 121.223 0.193 0.000 2.201 198 L HA -0.130 4.208 4.340 -0.004 0.000 0.212 198 L C 2.516 179.555 176.870 0.283 0.000 1.105 198 L CA 0.966 55.924 54.840 0.195 0.000 0.775 198 L CB -0.288 41.886 42.059 0.192 0.000 0.913 198 L HN 0.363 nan 8.230 nan 0.000 0.440 199 M N -0.743 118.990 119.600 0.221 0.000 2.132 199 M HA -0.171 4.307 4.480 -0.004 0.000 0.263 199 M C 2.448 178.848 176.300 0.167 0.000 1.065 199 M CA 1.889 57.325 55.300 0.226 0.000 1.122 199 M CB -0.330 32.359 32.600 0.147 0.000 1.365 199 M HN 0.313 nan 8.290 nan 0.000 0.411 200 A N -0.136 122.757 122.820 0.123 0.000 1.968 200 A HA -0.109 4.209 4.320 -0.004 0.000 0.217 200 A C 2.014 179.649 177.584 0.084 0.000 1.169 200 A CA 1.036 53.134 52.037 0.101 0.000 0.638 200 A CB -0.653 18.412 19.000 0.108 0.000 0.812 200 A HN 0.456 nan 8.150 nan 0.000 0.446 201 L N -0.983 120.272 121.223 0.053 0.000 2.056 201 L HA -0.111 4.227 4.340 -0.004 0.000 0.207 201 L C 2.241 179.139 176.870 0.046 0.000 1.078 201 L CA 2.714 57.575 54.840 0.035 0.000 0.749 201 L CB -0.821 41.241 42.059 0.005 0.000 0.901 201 L HN 0.573 nan 8.230 nan 0.000 0.433 202 H N 0.001 119.037 119.070 -0.056 0.000 2.387 202 H HA -0.141 4.412 4.556 -0.004 0.000 0.299 202 H C 2.148 177.366 175.328 -0.183 0.000 1.090 202 H CA 2.340 58.275 56.048 -0.189 0.000 1.332 202 H CB -0.257 29.292 29.762 -0.356 0.000 1.386 202 H HN 0.581 nan 8.280 nan 0.000 0.516 203 I N -2.431 118.064 120.570 -0.125 0.000 2.493 203 I HA -0.138 4.030 4.170 -0.004 0.000 0.254 203 I C 1.063 176.877 176.117 -0.505 0.000 1.160 203 I CA 1.770 62.876 61.300 -0.323 0.000 1.445 203 I CB -0.303 37.494 38.000 -0.339 0.000 1.086 203 I HN 0.225 nan 8.210 nan 0.000 0.433 204 H N 0.837 119.860 119.070 -0.078 0.000 2.986 204 H HA 0.469 5.023 4.556 -0.004 0.000 0.267 204 H C 1.061 176.333 175.328 -0.093 0.000 1.072 204 H CA 0.324 56.327 56.048 -0.076 0.000 1.202 204 H CB 0.789 30.524 29.762 -0.045 0.000 1.535 204 H HN 0.542 nan 8.280 nan 0.000 0.522 205 G N 0.627 109.407 108.800 -0.034 0.000 2.860 205 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.553 205 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.553 205 G C -0.139 174.766 174.900 0.009 0.000 1.439 205 G CA -0.208 44.857 45.100 -0.059 0.000 0.879 205 G HN 0.288 nan 8.290 nan 0.000 0.545 206 S N -0.644 115.058 115.700 0.003 0.000 2.593 206 S HA 0.586 5.053 4.470 -0.004 0.000 0.269 206 S C 0.985 175.622 174.600 0.063 0.000 1.334 206 S CA 0.496 58.752 58.200 0.094 0.000 1.015 206 S CB 1.529 64.789 63.200 0.100 0.000 0.912 206 S HN 1.245 nan 8.310 nan 0.000 0.541 207 S N 1.023 116.841 115.700 0.196 0.000 2.666 207 S HA 0.517 4.985 4.470 -0.004 0.000 0.279 207 S C -0.404 174.190 174.600 -0.009 0.000 1.149 207 S CA -0.858 57.413 58.200 0.118 0.000 1.020 207 S CB 0.173 63.483 63.200 0.182 0.000 1.127 207 S HN 0.903 nan 8.310 nan 0.000 0.537 208 N N -0.190 118.447 118.700 -0.106 0.000 2.647 208 N HA 0.350 5.088 4.740 -0.004 0.000 0.266 208 N C -2.746 172.580 175.510 -0.307 0.000 1.373 208 N CA -1.451 51.289 53.050 -0.517 0.000 0.807 208 N CB 1.311 39.551 38.487 -0.411 0.000 1.513 208 N HN 0.262 nan 8.380 nan 0.000 0.505 209 P HA -0.042 nan 4.420 nan 0.000 0.221 209 P C 1.285 178.619 177.300 0.058 0.000 1.145 209 P CA 0.879 63.902 63.100 -0.128 0.000 0.795 209 P CB 0.340 31.995 31.700 -0.075 0.000 0.775 210 L N -1.773 119.448 121.223 -0.002 0.000 2.418 210 L HA 0.153 4.490 4.340 -0.004 0.000 0.218 210 L C 1.925 178.858 176.870 0.105 0.000 1.125 210 L CA 0.958 55.842 54.840 0.073 0.000 0.835 210 L CB -1.142 40.988 42.059 0.119 0.000 0.953 210 L HN 0.111 nan 8.230 nan 0.000 0.454 211 G N 1.330 110.166 108.800 0.060 0.000 2.184 211 G HA2 -0.299 3.659 3.960 -0.004 0.000 0.264 211 G HA3 -0.299 3.659 3.960 -0.004 0.000 0.264 211 G C 0.406 175.312 174.900 0.010 0.000 0.975 211 G CA 0.696 45.822 45.100 0.043 0.000 0.642 211 G HN 0.479 nan 8.290 nan 0.000 0.536 212 I N -2.731 117.847 120.570 0.013 0.000 3.205 212 I HA 0.809 4.976 4.170 -0.004 0.000 0.310 212 I C 0.848 176.945 176.117 -0.033 0.000 1.089 212 I CA -0.586 60.707 61.300 -0.010 0.000 1.023 212 I CB 1.015 39.017 38.000 0.003 0.000 1.269 212 I HN 0.029 nan 8.210 nan 0.000 0.512 213 T N 0.781 115.312 114.554 -0.038 0.000 2.946 213 T HA 0.188 4.536 4.350 -0.004 0.000 0.312 213 T C 0.890 175.558 174.700 -0.054 0.000 1.066 213 T CA 0.669 62.742 62.100 -0.045 0.000 1.138 213 T CB 0.347 69.191 68.868 -0.040 0.000 1.014 213 T HN 0.898 nan 8.240 nan 0.000 0.544 214 G N 3.392 112.154 108.800 -0.064 0.000 3.159 214 G HA2 0.027 3.984 3.960 -0.004 0.000 0.232 214 G HA3 0.027 3.984 3.960 -0.004 0.000 0.232 214 G C 1.328 176.187 174.900 -0.068 0.000 1.116 214 G CA -0.288 44.764 45.100 -0.080 0.000 0.767 214 G HN 0.659 nan 8.290 nan 0.000 0.547 215 N N 0.655 119.322 118.700 -0.054 0.000 2.443 215 N HA -0.041 4.697 4.740 -0.004 0.000 0.184 215 N C 1.634 177.119 175.510 -0.042 0.000 1.037 215 N CA 0.577 53.599 53.050 -0.047 0.000 0.896 215 N CB 0.026 38.490 38.487 -0.039 0.000 0.959 215 N HN 0.246 nan 8.380 nan 0.000 0.442 216 L N -0.560 120.638 121.223 -0.042 0.000 2.509 216 L HA 0.143 4.481 4.340 -0.004 0.000 0.222 216 L C -0.031 176.815 176.870 -0.039 0.000 1.123 216 L CA 0.665 55.483 54.840 -0.037 0.000 0.856 216 L CB 0.067 42.106 42.059 -0.033 0.000 0.985 216 L HN -0.088 nan 8.230 nan 0.000 0.456 217 D N 0.055 120.426 120.400 -0.047 0.000 2.411 217 D HA 0.200 4.838 4.640 -0.004 0.000 0.239 217 D C -0.657 175.608 176.300 -0.058 0.000 1.307 217 D CA -0.360 53.609 54.000 -0.051 0.000 0.930 217 D CB 0.754 41.521 40.800 -0.054 0.000 1.395 217 D HN -0.155 nan 8.370 nan 0.000 0.536 218 R N 2.259 122.730 120.500 -0.048 0.000 2.668 218 R HA 0.737 5.074 4.340 -0.004 0.000 0.279 218 R C 0.124 176.410 176.300 -0.024 0.000 0.976 218 R CA -0.916 55.159 56.100 -0.041 0.000 0.978 218 R CB 1.325 31.601 30.300 -0.039 0.000 1.133 218 R HN 0.469 nan 8.270 nan 0.000 0.484 219 I N -1.826 118.751 120.570 0.011 0.000 2.647 219 I HA 0.517 4.684 4.170 -0.004 0.000 0.295 219 I C -2.693 173.532 176.117 0.181 0.000 1.078 219 I CA -3.192 58.125 61.300 0.027 0.000 1.048 219 I CB 2.400 40.285 38.000 -0.190 0.000 1.239 219 I HN 0.154 nan 8.210 nan 0.000 0.421 220 P HA 0.080 nan 4.420 nan 0.000 0.267 220 P C 0.449 177.980 177.300 0.386 0.000 1.200 220 P CA -0.234 63.020 63.100 0.258 0.000 0.772 220 P CB 0.604 32.444 31.700 0.233 0.000 0.855 221 M N 3.157 122.946 119.600 0.314 0.000 2.086 221 M HA -0.144 4.334 4.480 -0.004 0.000 0.261 221 M C 0.789 177.312 176.300 0.371 0.000 1.067 221 M CA 1.686 57.214 55.300 0.379 0.000 1.116 221 M CB -1.098 31.641 32.600 0.232 0.000 1.348 221 M HN 0.334 nan 8.290 nan 0.000 0.407 222 H N 0.053 119.243 119.070 0.199 0.000 2.975 222 H HA 0.319 4.872 4.556 -0.004 0.000 0.303 222 H C 0.846 176.217 175.328 0.072 0.000 1.023 222 H CA 0.639 56.768 56.048 0.136 0.000 1.473 222 H CB 0.599 30.419 29.762 0.098 0.000 1.498 222 H HN 0.570 nan 8.280 nan 0.000 0.549 223 S N 2.724 118.109 115.700 -0.526 0.000 1.894 223 S HA -0.284 4.184 4.470 -0.004 0.000 0.253 223 S C 1.437 175.935 174.600 -0.171 0.000 0.865 223 S CA 0.714 58.618 58.200 -0.494 0.000 1.797 223 S CB -1.883 60.778 63.200 -0.899 0.000 0.757 223 S HN 0.681 nan 8.310 nan 0.000 0.486 224 Y N 1.088 121.320 120.300 -0.113 0.000 2.030 224 Y HA -0.109 4.438 4.550 -0.004 0.000 0.274 224 Y C 2.244 177.926 175.900 -0.364 0.000 1.153 224 Y CA 2.571 60.487 58.100 -0.306 0.000 1.115 224 Y CB -0.535 37.600 38.460 -0.542 0.000 0.969 224 Y HN 0.459 nan 8.280 nan 0.000 0.488 225 F N -1.660 118.413 119.950 0.206 0.000 2.615 225 F HA -0.062 4.463 4.527 -0.004 0.000 0.297 225 F C 2.052 177.906 175.800 0.089 0.000 1.124 225 F CA 0.100 58.171 58.000 0.118 0.000 1.451 225 F CB -0.215 38.838 39.000 0.089 0.000 1.103 225 F HN 0.043 nan 8.300 nan 0.000 0.569 226 I N -0.524 120.180 120.570 0.223 0.000 2.202 226 I HA -0.267 3.900 4.170 -0.004 0.000 0.242 226 I C 2.167 178.227 176.117 -0.094 0.000 1.091 226 I CA 1.858 63.195 61.300 0.062 0.000 1.368 226 I CB -1.076 36.972 38.000 0.079 0.000 1.058 226 I HN 0.095 nan 8.210 nan 0.000 0.410 227 F N 1.060 121.031 119.950 0.037 0.000 2.259 227 F HA -0.105 4.420 4.527 -0.004 0.000 0.298 227 F C 2.554 178.385 175.800 0.052 0.000 1.088 227 F CA 1.109 59.127 58.000 0.030 0.000 1.358 227 F CB -0.421 38.574 39.000 -0.008 0.000 1.040 227 F HN -0.000 nan 8.300 nan 0.000 0.505 228 K N 0.333 120.837 120.400 0.174 0.000 2.097 228 K HA -0.165 4.153 4.320 -0.004 0.000 0.205 228 K C 1.561 178.266 176.600 0.176 0.000 1.050 228 K CA 1.602 57.970 56.287 0.135 0.000 0.938 228 K CB -0.112 32.378 32.500 -0.016 0.000 0.718 228 K HN 0.066 nan 8.250 nan 0.000 0.442 229 D N 0.808 121.287 120.400 0.131 0.000 2.144 229 D HA -0.150 4.487 4.640 -0.004 0.000 0.199 229 D C 1.830 178.133 176.300 0.004 0.000 0.984 229 D CA 0.685 54.736 54.000 0.085 0.000 0.834 229 D CB -0.059 40.765 40.800 0.040 0.000 0.955 229 D HN 0.103 nan 8.370 nan 0.000 0.465 230 L N 0.610 121.800 121.223 -0.056 0.000 2.079 230 L HA -0.161 4.177 4.340 -0.004 0.000 0.210 230 L C 2.438 179.259 176.870 -0.081 0.000 1.081 230 L CA 1.036 55.762 54.840 -0.189 0.000 0.752 230 L CB -0.642 41.328 42.059 -0.147 0.000 0.896 230 L HN -0.076 nan 8.230 nan 0.000 0.433 231 V N -0.683 119.316 119.914 0.141 0.000 2.287 231 V HA -0.325 3.792 4.120 -0.004 0.000 0.248 231 V C 2.481 178.682 176.094 0.178 0.000 1.053 231 V CA 2.252 64.691 62.300 0.231 0.000 1.027 231 V CB -1.192 30.808 31.823 0.296 0.000 0.646 231 V HN 0.699 nan 8.190 nan 0.000 0.447 232 T N -2.735 111.913 114.554 0.156 0.000 2.985 232 T HA -0.042 4.306 4.350 -0.004 0.000 0.266 232 T C 1.803 176.572 174.700 0.115 0.000 1.076 232 T CA 1.063 63.243 62.100 0.133 0.000 1.135 232 T CB -0.098 68.861 68.868 0.152 0.000 0.890 232 T HN 0.221 nan 8.240 nan 0.000 0.480 233 V N 0.708 120.612 119.914 -0.016 0.000 2.343 233 V HA -0.066 4.052 4.120 -0.004 0.000 0.247 233 V C 2.258 178.369 176.094 0.029 0.000 1.051 233 V CA 1.655 63.895 62.300 -0.099 0.000 1.036 233 V CB -0.805 30.817 31.823 -0.335 0.000 0.654 233 V HN 0.488 nan 8.190 nan 0.000 0.451 234 F N -0.996 119.038 119.950 0.140 0.000 2.163 234 F HA -0.137 4.387 4.527 -0.004 0.000 0.297 234 F C 2.197 178.081 175.800 0.140 0.000 1.094 234 F CA 1.122 59.198 58.000 0.127 0.000 1.290 234 F CB -0.312 38.743 39.000 0.092 0.000 1.017 234 F HN 0.148 nan 8.300 nan 0.000 0.483 235 L N -0.057 121.354 121.223 0.313 0.000 2.083 235 L HA -0.224 4.114 4.340 -0.004 0.000 0.209 235 L C 2.116 179.138 176.870 0.255 0.000 1.083 235 L CA 1.623 56.600 54.840 0.229 0.000 0.752 235 L CB -1.073 41.081 42.059 0.159 0.000 0.899 235 L HN 0.186 nan 8.230 nan 0.000 0.433 236 F N -0.298 119.738 119.950 0.142 0.000 2.102 236 F HA -0.250 4.274 4.527 -0.004 0.000 0.298 236 F C 2.246 178.130 175.800 0.140 0.000 1.105 236 F CA 2.042 60.140 58.000 0.162 0.000 1.239 236 F CB -0.195 38.875 39.000 0.117 0.000 0.991 236 F HN 0.067 nan 8.300 nan 0.000 0.474 237 M N 0.001 119.762 119.600 0.269 0.000 2.117 237 M HA -0.210 4.267 4.480 -0.004 0.000 0.262 237 M C 2.349 178.683 176.300 0.057 0.000 1.065 237 M CA 1.433 56.808 55.300 0.126 0.000 1.114 237 M CB -0.609 32.150 32.600 0.265 0.000 1.361 237 M HN 0.356 nan 8.290 nan 0.000 0.408 238 L N 0.661 121.960 121.223 0.127 0.000 1.989 238 L HA -0.260 4.078 4.340 -0.004 0.000 0.211 238 L C 2.279 179.215 176.870 0.110 0.000 1.071 238 L CA 1.832 56.742 54.840 0.116 0.000 0.749 238 L CB -0.303 41.832 42.059 0.126 0.000 0.890 238 L HN 0.318 nan 8.230 nan 0.000 0.431 239 I N -0.545 120.093 120.570 0.114 0.000 2.226 239 I HA -0.318 3.849 4.170 -0.004 0.000 0.245 239 I C 2.489 178.709 176.117 0.171 0.000 1.100 239 I CA 0.833 62.265 61.300 0.220 0.000 1.374 239 I CB -0.309 37.877 38.000 0.310 0.000 1.057 239 I HN 0.312 nan 8.210 nan 0.000 0.413 240 L N 1.442 122.488 121.223 -0.295 0.000 2.083 240 L HA -0.148 4.189 4.340 -0.004 0.000 0.209 240 L C 2.564 179.324 176.870 -0.182 0.000 1.083 240 L CA 2.056 56.440 54.840 -0.761 0.000 0.752 240 L CB -0.799 40.609 42.059 -1.085 0.000 0.899 240 L HN 0.185 nan 8.230 nan 0.000 0.433 241 A N -0.524 122.302 122.820 0.010 0.000 1.902 241 A HA -0.175 4.143 4.320 -0.004 0.000 0.217 241 A C 2.263 180.040 177.584 0.323 0.000 1.181 241 A CA 1.935 54.115 52.037 0.238 0.000 0.623 241 A CB -0.891 18.246 19.000 0.230 0.000 0.818 241 A HN 0.498 nan 8.150 nan 0.000 0.443 242 L N -2.089 119.299 121.223 0.275 0.000 2.042 242 L HA -0.212 4.125 4.340 -0.004 0.000 0.210 242 L C 2.508 179.489 176.870 0.185 0.000 1.076 242 L CA 1.472 56.489 54.840 0.294 0.000 0.749 242 L CB -0.567 41.585 42.059 0.155 0.000 0.893 242 L HN 0.392 nan 8.230 nan 0.000 0.432 243 F N -0.982 119.034 119.950 0.110 0.000 2.128 243 F HA -0.152 4.372 4.527 -0.004 0.000 0.295 243 F C 2.394 178.161 175.800 -0.054 0.000 1.100 243 F CA 1.120 59.156 58.000 0.061 0.000 1.260 243 F CB -0.781 38.280 39.000 0.101 0.000 1.009 243 F HN -0.269 nan 8.300 nan 0.000 0.476 244 V N -0.620 119.329 119.914 0.060 0.000 2.332 244 V HA -0.309 3.808 4.120 -0.004 0.000 0.248 244 V C 2.016 177.877 176.094 -0.387 0.000 1.055 244 V CA 1.969 64.149 62.300 -0.201 0.000 1.038 244 V CB -0.713 30.915 31.823 -0.325 0.000 0.651 244 V HN 0.222 nan 8.190 nan 0.000 0.450 245 F N -2.232 117.648 119.950 -0.118 0.000 2.374 245 F HA 0.103 4.628 4.527 -0.004 0.000 0.291 245 F C 2.005 177.530 175.800 -0.458 0.000 1.084 245 F CA 0.859 58.677 58.000 -0.304 0.000 1.413 245 F CB -0.230 38.479 39.000 -0.485 0.000 1.099 245 F HN 0.085 nan 8.300 nan 0.000 0.534 246 Y N -2.546 117.813 120.300 0.098 0.000 2.507 246 Y HA 0.236 4.784 4.550 -0.004 0.000 0.263 246 Y C 1.157 177.003 175.900 -0.090 0.000 1.093 246 Y CA 0.197 58.294 58.100 -0.005 0.000 1.285 246 Y CB 0.633 39.076 38.460 -0.029 0.000 1.115 246 Y HN -0.181 nan 8.280 nan 0.000 0.533 247 S N 0.286 115.975 115.700 -0.018 0.000 2.630 247 S HA 0.174 4.642 4.470 -0.004 0.000 0.173 247 S C -2.118 172.461 174.600 -0.036 0.000 1.048 247 S CA -0.824 57.336 58.200 -0.066 0.000 1.172 247 S CB 0.190 63.284 63.200 -0.177 0.000 1.638 247 S HN -0.009 nan 8.310 nan 0.000 0.429 248 P HA -0.042 nan 4.420 nan 0.000 0.221 248 P C 0.432 177.624 177.300 -0.181 0.000 1.145 248 P CA 1.019 63.855 63.100 -0.439 0.000 0.795 248 P CB 0.081 30.930 31.700 -1.418 0.000 0.775 249 N N -1.603 117.089 118.700 -0.013 0.000 2.171 249 N HA 0.049 4.786 4.740 -0.004 0.000 0.212 249 N C 1.116 176.738 175.510 0.186 0.000 1.184 249 N CA 0.217 53.369 53.050 0.170 0.000 0.888 249 N CB 0.068 38.707 38.487 0.254 0.000 1.038 249 N HN 0.037 nan 8.380 nan 0.000 0.517 250 T N 1.037 115.694 114.554 0.170 0.000 2.881 250 T HA 0.059 4.406 4.350 -0.004 0.000 0.270 250 T C 1.669 176.480 174.700 0.185 0.000 1.068 250 T CA 0.750 62.951 62.100 0.168 0.000 1.131 250 T CB 0.124 69.096 68.868 0.173 0.000 0.871 250 T HN 0.200 nan 8.240 nan 0.000 0.479 251 L N 0.393 121.760 121.223 0.239 0.000 2.653 251 L HA 0.364 4.702 4.340 -0.004 0.000 0.231 251 L C 1.290 178.340 176.870 0.300 0.000 1.153 251 L CA -0.581 54.395 54.840 0.227 0.000 0.933 251 L CB 0.049 42.251 42.059 0.238 0.000 1.175 251 L HN 0.176 nan 8.230 nan 0.000 0.473 252 G N -1.971 106.989 108.800 0.267 0.000 3.075 252 G HA2 0.355 4.313 3.960 -0.004 0.000 0.253 252 G HA3 0.355 4.313 3.960 -0.004 0.000 0.253 252 G C -1.624 173.436 174.900 0.266 0.000 1.353 252 G CA -0.410 44.865 45.100 0.292 0.000 1.051 252 G HN 0.168 nan 8.290 nan 0.000 0.553 253 H N -0.481 118.710 119.070 0.202 0.000 2.547 253 H HA 0.408 4.961 4.556 -0.004 0.000 0.342 253 H C -1.683 173.762 175.328 0.194 0.000 1.048 253 H CA -1.805 54.347 56.048 0.174 0.000 1.204 253 H CB 2.825 32.685 29.762 0.163 0.000 1.493 253 H HN 0.135 nan 8.280 nan 0.000 0.511 254 P HA -0.166 nan 4.420 nan 0.000 0.218 254 P C 0.639 178.201 177.300 0.436 0.000 1.146 254 P CA 1.052 64.409 63.100 0.428 0.000 0.813 254 P CB 0.323 32.184 31.700 0.269 0.000 0.778 255 D N -1.662 119.042 120.400 0.508 0.000 2.310 255 D HA -0.091 4.547 4.640 -0.004 0.000 0.212 255 D C 1.326 177.701 176.300 0.125 0.000 0.965 255 D CA 0.797 54.926 54.000 0.214 0.000 0.879 255 D CB -0.743 40.054 40.800 -0.005 0.000 0.921 255 D HN 0.082 nan 8.370 nan 0.000 0.510 256 N N -0.688 118.083 118.700 0.119 0.000 2.449 256 N HA -0.038 4.699 4.740 -0.004 0.000 0.191 256 N C 0.033 175.584 175.510 0.067 0.000 1.161 256 N CA 0.144 53.200 53.050 0.009 0.000 0.863 256 N CB -0.083 38.333 38.487 -0.119 0.000 0.980 256 N HN 0.276 nan 8.380 nan 0.000 0.458 257 Y N -0.554 119.906 120.300 0.266 0.000 2.571 257 Y HA 0.378 4.925 4.550 -0.005 0.000 0.275 257 Y C -0.084 176.011 175.900 0.326 0.000 1.179 257 Y CA -0.221 58.096 58.100 0.363 0.000 1.242 257 Y CB 0.491 39.095 38.460 0.240 0.000 1.126 257 Y HN -0.092 nan 8.280 nan 0.000 0.524 258 I N 1.196 121.903 120.570 0.229 0.000 2.466 258 I HA 0.330 4.497 4.170 -0.004 0.000 0.289 258 I C -2.618 173.248 176.117 -0.419 0.000 1.026 258 I CA -2.604 58.645 61.300 -0.084 0.000 1.078 258 I CB 2.097 40.091 38.000 -0.010 0.000 1.249 258 I HN -0.179 nan 8.210 nan 0.000 0.429 259 P HA 0.023 nan 4.420 nan 0.000 0.266 259 P C 0.189 177.194 177.300 -0.491 0.000 1.195 259 P CA -0.088 62.483 63.100 -0.882 0.000 0.768 259 P CB 0.495 31.763 31.700 -0.719 0.000 0.838 260 G N 2.106 110.524 108.800 -0.636 0.000 2.353 260 G HA2 0.096 4.053 3.960 -0.004 0.000 0.239 260 G HA3 0.096 4.053 3.960 -0.004 0.000 0.239 260 G C -0.180 174.457 174.900 -0.439 0.000 1.295 260 G CA 0.084 44.748 45.100 -0.728 0.000 0.884 260 G HN 0.497 nan 8.290 nan 0.000 0.537 261 N N 2.449 120.948 118.700 -0.335 0.000 2.491 261 N HA 0.356 5.093 4.740 -0.004 0.000 0.274 261 N C -1.934 173.448 175.510 -0.215 0.000 1.023 261 N CA -2.314 50.622 53.050 -0.190 0.000 0.902 261 N CB 2.466 40.930 38.487 -0.039 0.000 1.267 261 N HN 0.006 nan 8.380 nan 0.000 0.503 262 P HA 0.003 nan 4.420 nan 0.000 0.225 262 P C 0.746 178.153 177.300 0.179 0.000 1.148 262 P CA 1.013 63.939 63.100 -0.290 0.000 0.779 262 P CB 0.355 31.936 31.700 -0.200 0.000 0.780 263 L N -2.780 118.533 121.223 0.150 0.000 2.640 263 L HA 0.182 4.519 4.340 -0.004 0.000 0.230 263 L C 0.171 177.122 176.870 0.135 0.000 1.123 263 L CA -0.029 54.901 54.840 0.149 0.000 0.900 263 L CB 0.381 42.479 42.059 0.066 0.000 1.146 263 L HN -0.282 nan 8.230 nan 0.000 0.484 264 V N -0.541 119.491 119.914 0.197 0.000 2.612 264 V HA 0.273 4.390 4.120 -0.004 0.000 0.301 264 V C -0.428 175.641 176.094 -0.041 0.000 1.059 264 V CA -0.386 61.944 62.300 0.049 0.000 0.886 264 V CB 2.033 33.880 31.823 0.040 0.000 1.007 264 V HN -0.005 nan 8.190 nan 0.000 0.426 265 T N 6.528 120.822 114.554 -0.433 0.000 2.743 265 T HA 0.466 4.814 4.350 -0.004 0.000 0.292 265 T C -2.411 172.088 174.700 -0.335 0.000 0.972 265 T CA -1.055 60.550 62.100 -0.825 0.000 0.967 265 T CB 1.390 69.568 68.868 -1.149 0.000 0.926 265 T HN 0.430 nan 8.240 nan 0.000 0.459 266 P HA 0.200 nan 4.420 nan 0.000 0.267 266 P C 0.471 177.743 177.300 -0.047 0.000 1.200 266 P CA -0.273 62.795 63.100 -0.053 0.000 0.772 266 P CB 0.490 32.198 31.700 0.013 0.000 0.855 267 A N 1.985 124.804 122.820 -0.001 0.000 2.119 267 A HA -0.082 4.235 4.320 -0.004 0.000 0.217 267 A C 1.747 179.384 177.584 0.089 0.000 1.153 267 A CA 1.444 53.499 52.037 0.029 0.000 0.692 267 A CB -1.004 18.016 19.000 0.034 0.000 0.799 267 A HN 0.567 nan 8.150 nan 0.000 0.458 268 S N -0.557 115.207 115.700 0.107 0.000 2.593 268 S HA 0.208 4.676 4.470 -0.004 0.000 0.217 268 S C 0.589 175.325 174.600 0.226 0.000 0.966 268 S CA -0.362 57.942 58.200 0.173 0.000 0.914 268 S CB -0.761 62.563 63.200 0.207 0.000 0.776 268 S HN 0.525 nan 8.310 nan 0.000 0.523 269 I N 2.589 123.225 120.570 0.110 0.000 2.821 269 I HA 0.078 4.246 4.170 -0.004 0.000 0.294 269 I C -1.158 175.019 176.117 0.100 0.000 1.210 269 I CA 0.375 61.707 61.300 0.053 0.000 1.430 269 I CB 0.359 38.362 38.000 0.005 0.000 1.356 269 I HN 0.039 nan 8.210 nan 0.000 0.563 270 V N 7.681 127.664 119.914 0.115 0.000 2.777 270 V HA 0.384 4.502 4.120 -0.004 0.000 0.306 270 V C -2.242 173.790 176.094 -0.103 0.000 1.112 270 V CA -1.255 61.054 62.300 0.015 0.000 0.917 270 V CB 1.727 33.609 31.823 0.099 0.000 1.018 270 V HN 0.681 nan 8.190 nan 0.000 0.426 271 P HA 0.256 nan 4.420 nan 0.000 0.272 271 P C -0.498 176.580 177.300 -0.370 0.000 1.240 271 P CA -0.417 62.422 63.100 -0.435 0.000 0.791 271 P CB 0.463 31.748 31.700 -0.691 0.000 0.978 272 E N 0.974 120.847 120.200 -0.545 0.000 2.442 272 E HA -0.099 4.249 4.350 -0.004 0.000 0.262 272 E C 1.144 177.320 176.600 -0.706 0.000 1.004 272 E CA 0.122 56.091 56.400 -0.717 0.000 0.928 272 E CB -0.078 28.860 29.700 -1.270 0.000 0.937 272 E HN 0.558 nan 8.360 nan 0.000 0.446 273 W N 4.072 125.084 121.300 -0.479 0.000 2.325 273 W HA -0.335 4.322 4.660 -0.004 0.000 0.299 273 W C 1.023 177.405 176.519 -0.227 0.000 1.215 273 W CA 1.382 58.556 57.345 -0.284 0.000 1.244 273 W CB -0.939 28.454 29.460 -0.110 0.000 1.140 273 W HN 0.764 nan 8.180 nan 0.000 0.523 274 Y N -0.152 119.406 120.300 -1.237 0.000 2.571 274 Y HA 0.199 4.746 4.550 -0.004 0.000 0.294 274 Y C 2.154 177.802 175.900 -0.419 0.000 1.141 274 Y CA 0.649 58.107 58.100 -1.070 0.000 1.308 274 Y CB -1.347 36.146 38.460 -1.612 0.000 1.002 274 Y HN -0.069 nan 8.280 nan 0.000 0.551 275 L N -0.244 120.701 121.223 -0.463 0.000 2.616 275 L HA 0.140 4.477 4.340 -0.004 0.000 0.229 275 L C 1.839 178.643 176.870 -0.110 0.000 1.110 275 L CA 0.004 54.745 54.840 -0.165 0.000 0.884 275 L CB -0.065 41.796 42.059 -0.330 0.000 1.115 275 L HN 0.285 nan 8.230 nan 0.000 0.481 276 L N 0.736 121.837 121.223 -0.203 0.000 2.042 276 L HA -0.173 4.164 4.340 -0.004 0.000 0.210 276 L C -0.234 176.510 176.870 -0.210 0.000 1.076 276 L CA 1.748 56.500 54.840 -0.146 0.000 0.749 276 L CB -1.606 40.374 42.059 -0.132 0.000 0.893 276 L HN 0.233 nan 8.230 nan 0.000 0.432 277 P HA -0.159 nan 4.420 nan 0.000 0.218 277 P C 1.398 178.304 177.300 -0.656 0.000 1.149 277 P CA 1.494 64.115 63.100 -0.798 0.000 0.817 277 P CB 0.003 30.756 31.700 -1.578 0.000 0.785 278 F N -2.854 116.976 119.950 -0.201 0.000 2.234 278 F HA -0.107 4.417 4.527 -0.004 0.000 0.296 278 F C 2.460 178.194 175.800 -0.109 0.000 1.089 278 F CA 0.724 58.628 58.000 -0.160 0.000 1.343 278 F CB -1.125 37.795 39.000 -0.134 0.000 1.040 278 F HN -0.119 nan 8.300 nan 0.000 0.498 279 Y N 1.285 121.546 120.300 -0.066 0.000 2.181 279 Y HA -0.213 4.335 4.550 -0.004 0.000 0.288 279 Y C 2.331 178.165 175.900 -0.109 0.000 1.146 279 Y CA 1.032 59.074 58.100 -0.097 0.000 1.164 279 Y CB -0.806 37.585 38.460 -0.115 0.000 0.982 279 Y HN -0.017 nan 8.280 nan 0.000 0.515 280 A N 0.533 123.268 122.820 -0.141 0.000 1.902 280 A HA -0.179 4.139 4.320 -0.004 0.000 0.217 280 A C 2.348 179.813 177.584 -0.198 0.000 1.181 280 A CA 1.999 53.889 52.037 -0.244 0.000 0.623 280 A CB -1.181 17.699 19.000 -0.200 0.000 0.818 280 A HN 0.590 nan 8.150 nan 0.000 0.443 281 I N -0.767 119.706 120.570 -0.161 0.000 2.163 281 I HA -0.269 3.899 4.170 -0.004 0.000 0.243 281 I C 2.523 178.608 176.117 -0.053 0.000 1.085 281 I CA 1.601 62.849 61.300 -0.086 0.000 1.347 281 I CB -0.266 37.680 38.000 -0.090 0.000 1.044 281 I HN 0.470 nan 8.210 nan 0.000 0.408 282 L N 0.613 121.787 121.223 -0.082 0.000 2.017 282 L HA -0.236 4.101 4.340 -0.004 0.000 0.208 282 L C 2.725 179.521 176.870 -0.124 0.000 1.073 282 L CA 1.651 56.440 54.840 -0.085 0.000 0.745 282 L CB -0.317 41.687 42.059 -0.091 0.000 0.894 282 L HN 0.068 nan 8.230 nan 0.000 0.432 283 R N -0.864 119.496 120.500 -0.232 0.000 2.152 283 R HA -0.112 4.225 4.340 -0.004 0.000 0.232 283 R C 2.202 178.423 176.300 -0.132 0.000 1.117 283 R CA 1.366 57.319 56.100 -0.244 0.000 0.981 283 R CB -0.131 29.910 30.300 -0.432 0.000 0.870 283 R HN 0.396 nan 8.270 nan 0.000 0.451 284 S N 0.086 115.728 115.700 -0.097 0.000 2.474 284 S HA 0.023 4.491 4.470 -0.004 0.000 0.235 284 S C 0.549 175.141 174.600 -0.014 0.000 0.997 284 S CA 0.522 58.699 58.200 -0.038 0.000 0.949 284 S CB 0.123 63.319 63.200 -0.007 0.000 0.766 284 S HN 0.138 nan 8.310 nan 0.000 0.517 285 I N 3.198 123.756 120.570 -0.019 0.000 2.307 285 I HA 0.240 4.408 4.170 -0.004 0.000 0.289 285 I C -2.091 174.017 176.117 -0.016 0.000 1.021 285 I CA -2.665 58.631 61.300 -0.007 0.000 1.224 285 I CB 0.672 38.673 38.000 0.001 0.000 1.376 285 I HN -0.091 nan 8.210 nan 0.000 0.470 286 P HA 0.063 nan 4.420 nan 0.000 0.271 286 P C -0.363 176.932 177.300 -0.009 0.000 1.535 286 P CA 0.384 63.477 63.100 -0.012 0.000 0.820 286 P CB 0.002 31.697 31.700 -0.009 0.000 1.606 287 D N -0.545 119.850 120.400 -0.009 0.000 2.879 287 D HA 0.154 4.792 4.640 -0.004 0.000 0.236 287 D C 1.098 177.394 176.300 -0.008 0.000 1.171 287 D CA -0.785 53.210 54.000 -0.008 0.000 0.868 287 D CB 1.993 42.788 40.800 -0.008 0.000 1.598 287 D HN -0.303 nan 8.370 nan 0.000 0.497 288 K N 2.747 123.144 120.400 -0.005 0.000 1.978 288 K HA -0.175 4.142 4.320 -0.004 0.000 0.214 288 K C 1.736 178.332 176.600 -0.006 0.000 1.049 288 K CA 1.510 57.794 56.287 -0.003 0.000 0.939 288 K CB -0.246 32.255 32.500 0.002 0.000 0.721 288 K HN 0.449 nan 8.250 nan 0.000 0.441 289 L N 1.371 122.587 121.223 -0.011 0.000 2.012 289 L HA -0.132 4.205 4.340 -0.004 0.000 0.210 289 L C 2.088 178.957 176.870 -0.002 0.000 1.073 289 L CA 1.643 56.476 54.840 -0.013 0.000 0.748 289 L CB -0.410 41.632 42.059 -0.027 0.000 0.891 289 L HN 0.323 nan 8.230 nan 0.000 0.431 290 L N -0.767 120.453 121.223 -0.005 0.000 2.201 290 L HA -0.084 4.254 4.340 -0.004 0.000 0.212 290 L C 2.493 179.368 176.870 0.009 0.000 1.105 290 L CA 0.961 55.801 54.840 0.000 0.000 0.775 290 L CB -1.292 40.763 42.059 -0.006 0.000 0.913 290 L HN 0.485 nan 8.230 nan 0.000 0.440 291 G N 0.055 108.856 108.800 0.002 0.000 2.421 291 G HA2 -0.251 3.707 3.960 -0.004 0.000 0.216 291 G HA3 -0.251 3.707 3.960 -0.004 0.000 0.216 291 G C 1.681 176.581 174.900 0.000 0.000 1.171 291 G CA 1.079 46.176 45.100 -0.004 0.000 0.775 291 G HN 0.310 nan 8.290 nan 0.000 0.543 292 V N -0.159 119.760 119.914 0.008 0.000 2.548 292 V HA 0.016 4.133 4.120 -0.004 0.000 0.249 292 V C 2.530 178.711 176.094 0.146 0.000 1.055 292 V CA 1.442 63.761 62.300 0.032 0.000 1.065 292 V CB -0.327 31.520 31.823 0.040 0.000 0.681 292 V HN 0.397 nan 8.190 nan 0.000 0.462 293 I N 0.898 121.537 120.570 0.116 0.000 2.202 293 I HA -0.174 3.993 4.170 -0.004 0.000 0.242 293 I C 2.702 178.911 176.117 0.152 0.000 1.091 293 I CA 2.052 63.436 61.300 0.140 0.000 1.368 293 I CB -0.681 37.355 38.000 0.060 0.000 1.058 293 I HN 0.319 nan 8.210 nan 0.000 0.410 294 T N 0.807 115.421 114.554 0.100 0.000 2.788 294 T HA -0.231 4.116 4.350 -0.004 0.000 0.268 294 T C 1.861 176.712 174.700 0.252 0.000 1.044 294 T CA 1.437 63.617 62.100 0.134 0.000 1.139 294 T CB -0.210 68.705 68.868 0.079 0.000 0.867 294 T HN 0.340 nan 8.240 nan 0.000 0.454 295 M N -0.001 119.667 119.600 0.113 0.000 2.099 295 M HA -0.043 4.435 4.480 -0.004 0.000 0.262 295 M C 1.741 178.028 176.300 -0.022 0.000 1.067 295 M CA 1.762 57.073 55.300 0.018 0.000 1.124 295 M CB -0.274 32.228 32.600 -0.162 0.000 1.353 295 M HN 0.223 nan 8.290 nan 0.000 0.410 296 F N 0.340 120.327 119.950 0.060 0.000 2.216 296 F HA -0.119 4.405 4.527 -0.004 0.000 0.300 296 F C 2.529 178.397 175.800 0.113 0.000 1.085 296 F CA 1.164 59.182 58.000 0.030 0.000 1.326 296 F CB -0.458 38.533 39.000 -0.015 0.000 1.027 296 F HN 0.277 nan 8.300 nan 0.000 0.497 297 A N -0.140 122.893 122.820 0.354 0.000 2.015 297 A HA -0.028 4.290 4.320 -0.004 0.000 0.219 297 A C 2.309 180.195 177.584 0.503 0.000 1.163 297 A CA 1.313 53.579 52.037 0.381 0.000 0.646 297 A CB -1.047 18.150 19.000 0.328 0.000 0.806 297 A HN 0.296 nan 8.150 nan 0.000 0.448 298 A N -0.262 122.847 122.820 0.481 0.000 2.019 298 A HA -0.013 4.305 4.320 -0.004 0.000 0.219 298 A C 2.016 179.826 177.584 0.376 0.000 1.164 298 A CA 1.445 53.657 52.037 0.293 0.000 0.644 298 A CB -0.444 18.587 19.000 0.052 0.000 0.805 298 A HN 0.522 nan 8.150 nan 0.000 0.449 299 I N -0.902 119.844 120.570 0.293 0.000 2.429 299 I HA -0.094 4.073 4.170 -0.004 0.000 0.247 299 I C 2.047 178.274 176.117 0.183 0.000 1.099 299 I CA 0.582 62.040 61.300 0.263 0.000 1.422 299 I CB -0.229 37.855 38.000 0.139 0.000 1.112 299 I HN 0.218 nan 8.210 nan 0.000 0.430 300 L N 0.140 121.468 121.223 0.176 0.000 2.265 300 L HA -0.146 4.192 4.340 -0.004 0.000 0.215 300 L C 2.517 179.431 176.870 0.072 0.000 1.117 300 L CA 0.549 55.464 54.840 0.125 0.000 0.782 300 L CB -0.530 41.610 42.059 0.136 0.000 0.914 300 L HN 0.147 nan 8.230 nan 0.000 0.441 301 V N 0.142 120.083 119.914 0.045 0.000 2.867 301 V HA -0.219 3.899 4.120 -0.004 0.000 0.260 301 V C 2.255 178.117 176.094 -0.386 0.000 1.099 301 V CA 1.119 63.348 62.300 -0.119 0.000 1.122 301 V CB -0.055 31.723 31.823 -0.075 0.000 0.708 301 V HN 0.278 nan 8.190 nan 0.000 0.490 302 L N -0.517 120.533 121.223 -0.287 0.000 2.265 302 L HA -0.084 4.254 4.340 -0.004 0.000 0.215 302 L C 2.118 179.102 176.870 0.190 0.000 1.117 302 L CA 1.767 56.529 54.840 -0.129 0.000 0.782 302 L CB -0.768 41.302 42.059 0.018 0.000 0.914 302 L HN 0.307 nan 8.230 nan 0.000 0.441 303 L N -2.282 119.025 121.223 0.142 0.000 2.376 303 L HA -0.095 4.243 4.340 -0.004 0.000 0.219 303 L C 2.225 179.252 176.870 0.262 0.000 1.133 303 L CA 0.081 55.070 54.840 0.249 0.000 0.816 303 L CB -0.312 41.860 42.059 0.188 0.000 0.933 303 L HN 0.040 nan 8.230 nan 0.000 0.449 304 V N -0.458 119.547 119.914 0.152 0.000 2.951 304 V HA -0.166 3.952 4.120 -0.004 0.000 0.255 304 V C 2.244 178.405 176.094 0.111 0.000 1.088 304 V CA 0.633 63.062 62.300 0.214 0.000 1.109 304 V CB 0.220 32.105 31.823 0.104 0.000 0.724 304 V HN 0.255 nan 8.190 nan 0.000 0.471 305 L N 1.066 122.227 121.223 -0.104 0.000 2.081 305 L HA -0.110 4.228 4.340 -0.004 0.000 0.212 305 L C -0.224 176.436 176.870 -0.350 0.000 1.080 305 L CA 2.462 57.080 54.840 -0.370 0.000 0.754 305 L CB -1.785 39.760 42.059 -0.856 0.000 0.893 305 L HN 0.293 nan 8.230 nan 0.000 0.433 306 P HA -0.129 nan 4.420 nan 0.000 0.220 306 P C 1.330 178.328 177.300 -0.503 0.000 1.148 306 P CA 1.459 64.329 63.100 -0.383 0.000 0.803 306 P CB -0.029 31.270 31.700 -0.668 0.000 0.782 307 F N -1.107 118.843 119.950 -0.000 0.000 2.317 307 F HA -0.012 4.513 4.527 -0.004 0.000 0.293 307 F C 2.319 178.104 175.800 -0.024 0.000 1.085 307 F CA 1.348 59.343 58.000 -0.007 0.000 1.390 307 F CB -1.670 37.328 39.000 -0.002 0.000 1.077 307 F HN -0.100 nan 8.300 nan 0.000 0.517 308 T N -2.993 111.618 114.554 0.096 0.000 3.088 308 T HA -0.061 4.286 4.350 -0.004 0.000 0.259 308 T C 0.551 175.222 174.700 -0.047 0.000 1.122 308 T CA 0.221 62.331 62.100 0.016 0.000 1.095 308 T CB -0.457 68.404 68.868 -0.011 0.000 0.930 308 T HN -0.018 nan 8.240 nan 0.000 0.508 309 D N 1.458 121.828 120.400 -0.050 0.000 2.352 309 D HA 0.169 4.807 4.640 -0.004 0.000 0.245 309 D C 1.014 177.297 176.300 -0.028 0.000 1.224 309 D CA -0.553 53.422 54.000 -0.042 0.000 0.879 309 D CB 0.697 41.527 40.800 0.051 0.000 1.057 309 D HN 0.025 nan 8.370 nan 0.000 0.491 310 R N 2.108 122.589 120.500 -0.032 0.000 2.276 310 R HA 0.050 4.388 4.340 -0.004 0.000 0.196 310 R C 0.958 177.249 176.300 -0.015 0.000 0.961 310 R CA -0.111 55.978 56.100 -0.019 0.000 1.024 310 R CB -0.647 29.641 30.300 -0.019 0.000 0.940 310 R HN 0.339 nan 8.270 nan 0.000 0.480 311 S N 0.259 115.951 115.700 -0.013 0.000 2.549 311 S HA -0.034 4.434 4.470 -0.004 0.000 0.278 311 S C 1.189 175.780 174.600 -0.015 0.000 1.344 311 S CA -0.021 58.183 58.200 0.006 0.000 1.025 311 S CB 0.894 64.100 63.200 0.011 0.000 0.851 311 S HN 0.043 nan 8.310 nan 0.000 0.530 312 V N 3.696 123.605 119.914 -0.009 0.000 3.621 312 V HA 0.305 4.423 4.120 -0.004 0.000 0.285 312 V C 0.232 176.287 176.094 -0.064 0.000 1.346 312 V CA 0.702 62.980 62.300 -0.036 0.000 1.104 312 V CB 0.643 32.451 31.823 -0.024 0.000 0.913 312 V HN 0.680 nan 8.190 nan 0.000 0.432 313 V N 0.408 120.284 119.914 -0.063 0.000 2.680 313 V HA 0.616 4.734 4.120 -0.004 0.000 0.309 313 V C -0.251 175.800 176.094 -0.072 0.000 1.052 313 V CA -0.979 61.276 62.300 -0.075 0.000 0.908 313 V CB 1.841 33.604 31.823 -0.100 0.000 1.001 313 V HN 0.396 nan 8.190 nan 0.000 0.431 314 R N 4.084 124.534 120.500 -0.083 0.000 2.298 314 R HA 0.641 4.979 4.340 -0.004 0.000 0.310 314 R C 0.302 176.545 176.300 -0.095 0.000 1.068 314 R CA 0.974 56.998 56.100 -0.126 0.000 0.957 314 R CB 0.516 30.736 30.300 -0.134 0.000 1.003 314 R HN 2.079 nan 8.270 nan 0.000 0.454 315 G N 2.950 111.656 108.800 -0.157 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 -0.427 174.309 174.900 -0.273 0.000 1.301 315 G CA -0.507 44.481 45.100 -0.187 0.000 0.816 315 G HN 0.676 nan 8.290 nan 0.000 0.595 316 N N -0.385 117.963 118.700 -0.586 0.000 2.280 316 N HA 0.075 4.812 4.740 -0.004 0.000 0.192 316 N C 2.233 177.462 175.510 -0.469 0.000 1.109 316 N CA 1.005 53.677 53.050 -0.631 0.000 0.855 316 N CB 0.148 37.975 38.487 -1.099 0.000 0.974 316 N HN 0.593 nan 8.380 nan 0.000 0.482 317 T N -0.017 114.307 114.554 -0.383 0.000 2.699 317 T HA -0.103 4.245 4.350 -0.004 0.000 0.268 317 T C 0.810 175.298 174.700 -0.353 0.000 1.036 317 T CA 1.254 63.139 62.100 -0.358 0.000 1.147 317 T CB -0.247 68.277 68.868 -0.574 0.000 0.862 317 T HN 0.302 nan 8.240 nan 0.000 0.446 318 F N 0.883 120.887 119.950 0.090 0.000 2.850 318 F HA 0.384 4.909 4.527 -0.004 0.000 0.306 318 F C 0.376 176.313 175.800 0.229 0.000 1.162 318 F CA -0.641 57.450 58.000 0.152 0.000 1.327 318 F CB 0.290 39.372 39.000 0.136 0.000 0.953 318 F HN -0.249 nan 8.300 nan 0.000 0.507 319 K N 0.612 121.160 120.400 0.248 0.000 2.572 319 K HA 0.325 4.643 4.320 -0.004 0.000 0.244 319 K C 0.604 177.287 176.600 0.139 0.000 0.965 319 K CA -0.309 56.099 56.287 0.202 0.000 0.943 319 K CB 2.398 34.985 32.500 0.144 0.000 1.154 319 K HN -0.032 nan 8.250 nan 0.000 0.447 320 V N 2.521 122.511 119.914 0.127 0.000 2.287 320 V HA -0.262 3.855 4.120 -0.004 0.000 0.248 320 V C 1.881 178.081 176.094 0.177 0.000 1.053 320 V CA 1.596 63.975 62.300 0.132 0.000 1.027 320 V CB -0.284 31.584 31.823 0.076 0.000 0.646 320 V HN 0.685 nan 8.190 nan 0.000 0.447 321 L N -0.248 121.073 121.223 0.163 0.000 2.072 321 L HA -0.053 4.285 4.340 -0.004 0.000 0.205 321 L C 2.581 179.712 176.870 0.435 0.000 1.079 321 L CA 1.789 56.804 54.840 0.292 0.000 0.752 321 L CB -1.732 40.476 42.059 0.248 0.000 0.906 321 L HN 0.320 nan 8.230 nan 0.000 0.436 322 S N -0.285 115.574 115.700 0.266 0.000 2.382 322 S HA -0.167 4.301 4.470 -0.004 0.000 0.228 322 S C 1.959 176.700 174.600 0.235 0.000 1.027 322 S CA 1.128 59.460 58.200 0.221 0.000 0.991 322 S CB 0.001 63.233 63.200 0.054 0.000 0.823 322 S HN 0.393 nan 8.310 nan 0.000 0.469 323 K N 0.318 120.843 120.400 0.209 0.000 2.057 323 K HA -0.051 4.266 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 1.351 57.812 56.287 0.290 0.000 0.931 323 K CB -0.310 32.386 32.500 0.327 0.000 0.714 323 K HN 0.323 nan 8.250 nan 0.000 0.440 324 F N 0.601 120.719 119.950 0.280 0.000 2.069 324 F HA -0.211 4.314 4.527 -0.004 0.000 0.298 324 F C 1.701 177.558 175.800 0.095 0.000 1.113 324 F CA 1.553 59.650 58.000 0.162 0.000 1.214 324 F CB -0.207 38.761 39.000 -0.054 0.000 0.978 324 F HN -0.088 nan 8.300 nan 0.000 0.474 325 F N -0.946 119.187 119.950 0.305 0.000 2.365 325 F HA -0.131 4.394 4.527 -0.004 0.000 0.300 325 F C 2.105 177.951 175.800 0.077 0.000 1.090 325 F CA 1.049 59.163 58.000 0.189 0.000 1.408 325 F CB -0.795 38.387 39.000 0.303 0.000 1.060 325 F HN 0.106 nan 8.300 nan 0.000 0.534 326 F N -0.072 119.921 119.950 0.071 0.000 2.113 326 F HA -0.191 4.334 4.527 -0.004 0.000 0.297 326 F C 1.859 177.430 175.800 -0.381 0.000 1.103 326 F CA 1.546 59.407 58.000 -0.232 0.000 1.248 326 F CB -0.789 38.005 39.000 -0.343 0.000 0.999 326 F HN -0.109 nan 8.300 nan 0.000 0.475 327 F N 0.015 119.906 119.950 -0.098 0.000 2.365 327 F HA -0.159 4.366 4.527 -0.004 0.000 0.300 327 F C 2.230 177.899 175.800 -0.218 0.000 1.090 327 F CA 0.311 58.183 58.000 -0.214 0.000 1.408 327 F CB -0.399 38.630 39.000 0.049 0.000 1.060 327 F HN -0.001 nan 8.300 nan 0.000 0.534 328 I N -0.740 119.739 120.570 -0.152 0.000 2.252 328 I HA -0.297 3.870 4.170 -0.004 0.000 0.245 328 I C 2.398 178.405 176.117 -0.185 0.000 1.102 328 I CA 1.468 62.684 61.300 -0.139 0.000 1.385 328 I CB -1.155 36.770 38.000 -0.126 0.000 1.064 328 I HN 0.133 nan 8.210 nan 0.000 0.414 329 F N 1.633 121.274 119.950 -0.516 0.000 2.095 329 F HA -0.218 4.306 4.527 -0.004 0.000 0.298 329 F C 2.463 177.891 175.800 -0.621 0.000 1.104 329 F CA 1.609 59.158 58.000 -0.752 0.000 1.232 329 F CB -0.429 37.672 39.000 -1.497 0.000 0.987 329 F HN -0.199 nan 8.300 nan 0.000 0.475 330 V N 0.013 119.448 119.914 -0.798 0.000 2.261 330 V HA -0.327 3.791 4.120 -0.004 0.000 0.246 330 V C 2.279 178.014 176.094 -0.598 0.000 1.047 330 V CA 2.322 64.142 62.300 -0.800 0.000 1.015 330 V CB -0.933 30.330 31.823 -0.933 0.000 0.642 330 V HN 0.330 nan 8.190 nan 0.000 0.446 331 F N 0.296 120.107 119.950 -0.231 0.000 2.293 331 F HA -0.114 4.411 4.527 -0.004 0.000 0.300 331 F C 2.429 178.123 175.800 -0.175 0.000 1.086 331 F CA 1.474 59.383 58.000 -0.152 0.000 1.375 331 F CB -0.410 38.526 39.000 -0.108 0.000 1.045 331 F HN 0.207 nan 8.300 nan 0.000 0.516 332 N N 0.338 118.970 118.700 -0.112 0.000 2.244 332 N HA -0.220 4.518 4.740 -0.004 0.000 0.183 332 N C 1.976 177.381 175.510 -0.176 0.000 1.016 332 N CA 0.919 53.892 53.050 -0.128 0.000 0.866 332 N CB -0.234 38.157 38.487 -0.160 0.000 0.980 332 N HN 0.335 nan 8.380 nan 0.000 0.430 333 F N 1.358 121.014 119.950 -0.489 0.000 2.146 333 F HA -0.097 4.428 4.527 -0.004 0.000 0.298 333 F C 2.230 177.826 175.800 -0.339 0.000 1.096 333 F CA 0.792 58.499 58.000 -0.488 0.000 1.275 333 F CB -0.078 38.517 39.000 -0.675 0.000 1.008 333 F HN -0.185 nan 8.300 nan 0.000 0.480 334 V N 0.713 120.523 119.914 -0.173 0.000 2.407 334 V HA -0.290 3.827 4.120 -0.004 0.000 0.248 334 V C 2.386 178.378 176.094 -0.170 0.000 1.055 334 V CA 1.480 63.686 62.300 -0.156 0.000 1.049 334 V CB -0.689 31.133 31.823 -0.003 0.000 0.662 334 V HN 0.401 nan 8.190 nan 0.000 0.455 335 L N -0.453 120.694 121.223 -0.126 0.000 2.017 335 L HA -0.131 4.206 4.340 -0.004 0.000 0.208 335 L C 2.431 179.197 176.870 -0.172 0.000 1.073 335 L CA 2.036 56.812 54.840 -0.108 0.000 0.745 335 L CB -0.821 41.204 42.059 -0.056 0.000 0.894 335 L HN 0.263 nan 8.230 nan 0.000 0.432 336 L N 0.521 121.595 121.223 -0.248 0.000 2.081 336 L HA -0.147 4.190 4.340 -0.004 0.000 0.212 336 L C 2.618 179.287 176.870 -0.336 0.000 1.080 336 L CA 1.993 56.648 54.840 -0.307 0.000 0.754 336 L CB -1.765 40.026 42.059 -0.447 0.000 0.893 336 L HN 0.333 nan 8.230 nan 0.000 0.433 337 G N -2.022 106.540 108.800 -0.396 0.000 2.403 337 G HA2 -0.297 3.661 3.960 -0.004 0.000 0.216 337 G HA3 -0.297 3.661 3.960 -0.004 0.000 0.216 337 G C 1.505 176.292 174.900 -0.188 0.000 1.154 337 G CA 0.679 45.591 45.100 -0.313 0.000 0.784 337 G HN 0.399 nan 8.290 nan 0.000 0.538 338 Q N 0.193 119.891 119.800 -0.171 0.000 2.167 338 Q HA 0.005 4.343 4.340 -0.004 0.000 0.202 338 Q C 2.346 178.231 176.000 -0.192 0.000 0.970 338 Q CA 0.843 56.556 55.803 -0.150 0.000 0.855 338 Q CB -0.250 28.417 28.738 -0.119 0.000 0.911 338 Q HN 0.388 nan 8.270 nan 0.000 0.438 339 I N -0.311 120.150 120.570 -0.182 0.000 2.252 339 I HA -0.091 4.076 4.170 -0.004 0.000 0.245 339 I C 2.101 178.119 176.117 -0.165 0.000 1.102 339 I CA 1.446 62.631 61.300 -0.191 0.000 1.385 339 I CB -1.659 36.267 38.000 -0.122 0.000 1.064 339 I HN 0.369 nan 8.210 nan 0.000 0.414 340 G N 0.713 109.445 108.800 -0.113 0.000 2.450 340 G HA2 -0.202 3.755 3.960 -0.004 0.000 0.220 340 G HA3 -0.202 3.755 3.960 -0.004 0.000 0.220 340 G C 1.661 176.599 174.900 0.063 0.000 1.130 340 G CA 0.830 45.955 45.100 0.042 0.000 0.760 340 G HN 0.491 nan 8.290 nan 0.000 0.557 341 A N -1.042 121.734 122.820 -0.074 0.000 2.235 341 A HA 0.350 4.667 4.320 -0.004 0.000 0.208 341 A C 1.076 178.529 177.584 -0.218 0.000 1.172 341 A CA 0.366 52.333 52.037 -0.117 0.000 0.786 341 A CB -0.369 18.558 19.000 -0.122 0.000 0.804 341 A HN 0.362 nan 8.150 nan 0.000 0.479 342 C N -0.565 118.566 119.300 -0.281 0.000 2.354 342 C HA 0.527 4.985 4.460 -0.004 0.000 0.381 342 C C 0.439 175.256 174.990 -0.289 0.000 1.240 342 C CA -1.106 57.654 59.018 -0.430 0.000 2.089 342 C CB 0.379 27.625 27.740 -0.825 0.000 2.234 342 C HN 0.570 nan 8.230 nan 0.000 0.544 343 H N -0.054 119.001 119.070 -0.026 0.000 2.615 343 H HA 0.161 4.714 4.556 -0.004 0.000 0.363 343 H C -0.273 175.139 175.328 0.140 0.000 1.148 343 H CA 0.115 56.213 56.048 0.084 0.000 1.401 343 H CB 0.612 30.446 29.762 0.119 0.000 1.461 343 H HN 0.356 nan 8.280 nan 0.000 0.588 344 V N 3.681 123.727 119.914 0.220 0.000 2.242 344 V HA 0.045 4.163 4.120 -0.004 0.000 0.242 344 V C 0.497 176.680 176.094 0.147 0.000 1.240 344 V CA 0.427 62.809 62.300 0.137 0.000 1.211 344 V CB -1.202 30.660 31.823 0.066 0.000 1.338 344 V HN 0.639 nan 8.190 nan 0.000 0.499 345 E N 1.740 122.063 120.200 0.206 0.000 2.369 345 E HA 0.428 4.776 4.350 -0.004 0.000 0.270 345 E C 0.623 177.212 176.600 -0.018 0.000 0.909 345 E CA -0.928 55.530 56.400 0.096 0.000 0.775 345 E CB 2.572 32.342 29.700 0.118 0.000 1.270 345 E HN 0.041 nan 8.360 nan 0.000 0.445 346 V N 2.622 122.486 119.914 -0.083 0.000 2.240 346 V HA -0.296 3.822 4.120 -0.004 0.000 0.257 346 V C -0.683 175.317 176.094 -0.156 0.000 1.067 346 V CA 2.787 65.021 62.300 -0.111 0.000 1.067 346 V CB -1.312 30.451 31.823 -0.100 0.000 0.683 346 V HN 0.799 nan 8.190 nan 0.000 0.461 347 P HA -0.181 nan 4.420 nan 0.000 0.217 347 P C 1.508 178.733 177.300 -0.125 0.000 1.150 347 P CA 1.928 64.878 63.100 -0.250 0.000 0.832 347 P CB -0.226 31.260 31.700 -0.357 0.000 0.787 348 Y N 0.192 120.492 120.300 0.000 0.000 2.165 348 Y HA -0.164 4.384 4.550 -0.004 0.000 0.286 348 Y C 2.703 178.593 175.900 -0.016 0.000 1.155 348 Y CA 0.269 58.365 58.100 -0.007 0.000 1.164 348 Y CB -1.303 37.156 38.460 -0.001 0.000 0.978 348 Y HN -0.264 nan 8.280 nan 0.000 0.513 349 V N 0.539 120.529 119.914 0.127 0.000 2.332 349 V HA -0.314 3.803 4.120 -0.004 0.000 0.248 349 V C 2.273 178.391 176.094 0.039 0.000 1.055 349 V CA 1.656 63.992 62.300 0.060 0.000 1.038 349 V CB -0.637 31.205 31.823 0.031 0.000 0.651 349 V HN 0.450 nan 8.190 nan 0.000 0.450 350 L N -0.841 120.400 121.223 0.030 0.000 2.072 350 L HA -0.118 4.220 4.340 -0.004 0.000 0.205 350 L C 2.369 179.263 176.870 0.040 0.000 1.079 350 L CA 1.952 56.806 54.840 0.023 0.000 0.752 350 L CB -0.263 41.799 42.059 0.005 0.000 0.906 350 L HN 0.326 nan 8.230 nan 0.000 0.436 351 M N -0.625 119.009 119.600 0.055 0.000 2.159 351 M HA -0.138 4.340 4.480 -0.004 0.000 0.263 351 M C 2.104 178.438 176.300 0.058 0.000 1.063 351 M CA 1.807 57.146 55.300 0.065 0.000 1.110 351 M CB -0.856 31.799 32.600 0.091 0.000 1.374 351 M HN 0.336 nan 8.290 nan 0.000 0.411 352 G N -0.322 108.507 108.800 0.048 0.000 2.408 352 G HA2 -0.198 3.760 3.960 -0.004 0.000 0.217 352 G HA3 -0.198 3.760 3.960 -0.004 0.000 0.217 352 G C 1.425 176.349 174.900 0.041 0.000 1.150 352 G CA 0.435 45.545 45.100 0.017 0.000 0.776 352 G HN 0.481 nan 8.290 nan 0.000 0.542 353 Q N -0.365 119.468 119.800 0.054 0.000 2.119 353 Q HA 0.072 4.410 4.340 -0.004 0.000 0.201 353 Q C 2.531 178.613 176.000 0.135 0.000 0.972 353 Q CA 0.768 56.620 55.803 0.081 0.000 0.847 353 Q CB -0.103 28.666 28.738 0.052 0.000 0.903 353 Q HN 0.520 nan 8.270 nan 0.000 0.433 354 I N 0.351 120.992 120.570 0.118 0.000 2.286 354 I HA -0.202 3.965 4.170 -0.004 0.000 0.245 354 I C 2.380 178.633 176.117 0.227 0.000 1.104 354 I CA 0.758 62.158 61.300 0.167 0.000 1.397 354 I CB -0.324 37.741 38.000 0.110 0.000 1.072 354 I HN 0.134 nan 8.210 nan 0.000 0.417 355 A N 0.381 123.289 122.820 0.146 0.000 1.933 355 A HA -0.209 4.109 4.320 -0.004 0.000 0.218 355 A C 2.367 180.052 177.584 0.169 0.000 1.175 355 A CA 2.432 54.541 52.037 0.119 0.000 0.628 355 A CB -1.085 17.934 19.000 0.032 0.000 0.814 355 A HN 0.373 nan 8.150 nan 0.000 0.444 356 T N -0.908 113.754 114.554 0.180 0.000 2.746 356 T HA -0.128 4.220 4.350 -0.004 0.000 0.267 356 T C 1.585 176.551 174.700 0.444 0.000 1.039 356 T CA 1.574 63.826 62.100 0.253 0.000 1.142 356 T CB -0.372 68.636 68.868 0.233 0.000 0.866 356 T HN 0.507 nan 8.240 nan 0.000 0.444 357 F N 1.698 121.810 119.950 0.271 0.000 2.102 357 F HA -0.003 4.522 4.527 -0.004 0.000 0.298 357 F C 1.963 177.951 175.800 0.314 0.000 1.105 357 F CA 0.914 59.088 58.000 0.289 0.000 1.239 357 F CB -0.478 38.628 39.000 0.177 0.000 0.991 357 F HN 0.075 nan 8.300 nan 0.000 0.474 358 I N -0.753 119.969 120.570 0.253 0.000 2.264 358 I HA -0.356 3.812 4.170 -0.004 0.000 0.248 358 I C 2.300 178.508 176.117 0.151 0.000 1.111 358 I CA 1.788 63.178 61.300 0.149 0.000 1.382 358 I CB -0.788 37.331 38.000 0.198 0.000 1.060 358 I HN 0.266 nan 8.210 nan 0.000 0.418 359 Y N 1.223 121.573 120.300 0.084 0.000 2.097 359 Y HA -0.313 4.235 4.550 -0.004 0.000 0.282 359 Y C 2.266 178.285 175.900 0.198 0.000 1.152 359 Y CA 1.905 60.067 58.100 0.102 0.000 1.136 359 Y CB -0.458 37.980 38.460 -0.036 0.000 0.975 359 Y HN -0.040 nan 8.280 nan 0.000 0.498 360 F N -0.406 119.780 119.950 0.394 0.000 2.206 360 F HA -0.071 4.453 4.527 -0.004 0.000 0.298 360 F C 2.541 178.379 175.800 0.063 0.000 1.090 360 F CA 0.871 59.050 58.000 0.299 0.000 1.323 360 F CB -0.738 38.392 39.000 0.216 0.000 1.028 360 F HN 0.143 nan 8.300 nan 0.000 0.492 361 A N -0.706 122.102 122.820 -0.021 0.000 1.972 361 A HA -0.259 4.058 4.320 -0.004 0.000 0.219 361 A C 1.964 179.487 177.584 -0.101 0.000 1.169 361 A CA 1.372 53.283 52.037 -0.211 0.000 0.635 361 A CB -1.315 17.361 19.000 -0.541 0.000 0.810 361 A HN 0.509 nan 8.150 nan 0.000 0.446 362 Y N -0.202 119.981 120.300 -0.195 0.000 2.097 362 Y HA -0.256 4.292 4.550 -0.004 0.000 0.282 362 Y C 1.882 177.527 175.900 -0.424 0.000 1.152 362 Y CA 2.125 60.012 58.100 -0.356 0.000 1.136 362 Y CB -0.579 37.564 38.460 -0.529 0.000 0.975 362 Y HN 0.310 nan 8.280 nan 0.000 0.498 363 F N -0.673 119.104 119.950 -0.288 0.000 2.187 363 F HA -0.104 4.420 4.527 -0.004 0.000 0.295 363 F C 2.098 177.764 175.800 -0.224 0.000 1.091 363 F CA 1.086 58.885 58.000 -0.335 0.000 1.308 363 F CB -0.468 38.430 39.000 -0.171 0.000 1.030 363 F HN -0.039 nan 8.300 nan 0.000 0.487 364 L N -0.924 120.351 121.223 0.087 0.000 2.375 364 L HA 0.059 4.397 4.340 -0.004 0.000 0.215 364 L C 1.646 178.495 176.870 -0.034 0.000 1.108 364 L CA 0.756 55.621 54.840 0.041 0.000 0.830 364 L CB -0.084 42.030 42.059 0.092 0.000 0.959 364 L HN 0.203 nan 8.230 nan 0.000 0.457 365 I N -1.622 118.892 120.570 -0.093 0.000 3.746 365 I HA -0.013 4.154 4.170 -0.004 0.000 0.262 365 I C 2.016 178.026 176.117 -0.178 0.000 1.153 365 I CA 0.126 61.364 61.300 -0.102 0.000 1.395 365 I CB 0.320 38.281 38.000 -0.065 0.000 1.589 365 I HN -0.074 nan 8.210 nan 0.000 0.441 366 I N 1.018 121.437 120.570 -0.252 0.000 2.127 366 I HA -0.276 3.891 4.170 -0.004 0.000 0.241 366 I C 2.554 178.429 176.117 -0.404 0.000 1.075 366 I CA 1.518 62.596 61.300 -0.370 0.000 1.334 366 I CB -0.341 37.419 38.000 -0.400 0.000 1.040 366 I HN 0.031 nan 8.210 nan 0.000 0.405 367 V N 1.639 121.253 119.914 -0.499 0.000 2.255 367 V HA -0.172 3.945 4.120 -0.004 0.000 0.247 367 V C -0.291 175.658 176.094 -0.241 0.000 1.051 367 V CA 2.303 64.346 62.300 -0.428 0.000 1.018 367 V CB -2.061 29.423 31.823 -0.564 0.000 0.641 367 V HN 0.351 nan 8.190 nan 0.000 0.445 368 P HA -0.077 nan 4.420 nan 0.000 0.217 368 P C 1.907 179.148 177.300 -0.099 0.000 1.150 368 P CA 1.340 64.373 63.100 -0.112 0.000 0.832 368 P CB -0.040 31.614 31.700 -0.076 0.000 0.787 369 V N 0.628 120.469 119.914 -0.122 0.000 2.270 369 V HA -0.188 3.930 4.120 -0.004 0.000 0.245 369 V C 2.679 178.712 176.094 -0.103 0.000 1.043 369 V CA 1.497 63.736 62.300 -0.102 0.000 1.014 369 V CB -1.025 30.731 31.823 -0.111 0.000 0.645 369 V HN -0.031 nan 8.190 nan 0.000 0.447 370 I N 1.260 121.741 120.570 -0.150 0.000 2.252 370 I HA -0.171 3.996 4.170 -0.004 0.000 0.245 370 I C 2.754 178.835 176.117 -0.059 0.000 1.102 370 I CA 2.175 63.405 61.300 -0.117 0.000 1.385 370 I CB -1.397 36.498 38.000 -0.176 0.000 1.064 370 I HN 0.538 nan 8.210 nan 0.000 0.414 371 S N -0.254 115.406 115.700 -0.067 0.000 2.383 371 S HA -0.142 4.325 4.470 -0.004 0.000 0.227 371 S C 1.984 176.583 174.600 -0.002 0.000 1.026 371 S CA 1.623 59.809 58.200 -0.023 0.000 0.981 371 S CB -0.931 62.245 63.200 -0.039 0.000 0.818 371 S HN 0.395 nan 8.310 nan 0.000 0.472 372 T N 2.803 117.343 114.554 -0.023 0.000 2.737 372 T HA 0.129 4.477 4.350 -0.004 0.000 0.265 372 T C 1.740 176.436 174.700 -0.005 0.000 1.038 372 T CA 1.449 63.541 62.100 -0.013 0.000 1.144 372 T CB -0.476 68.376 68.868 -0.025 0.000 0.866 372 T HN 0.378 nan 8.240 nan 0.000 0.434 373 I N 0.994 121.553 120.570 -0.019 0.000 2.179 373 I HA -0.180 3.988 4.170 -0.004 0.000 0.242 373 I C 2.652 178.753 176.117 -0.026 0.000 1.088 373 I CA 1.453 62.741 61.300 -0.020 0.000 1.357 373 I CB -0.378 37.606 38.000 -0.027 0.000 1.051 373 I HN 0.327 nan 8.210 nan 0.000 0.409 374 E N 0.615 120.798 120.200 -0.028 0.000 2.118 374 E HA -0.219 4.128 4.350 -0.004 0.000 0.195 374 E C 1.894 178.521 176.600 0.045 0.000 0.992 374 E CA 1.041 57.392 56.400 -0.081 0.000 0.804 374 E CB -0.145 29.542 29.700 -0.022 0.000 0.741 374 E HN 0.452 nan 8.360 nan 0.000 0.458 375 N N 0.445 119.228 118.700 0.138 0.000 2.043 375 N HA -0.146 4.592 4.740 -0.004 0.000 0.193 375 N C 1.940 177.559 175.510 0.182 0.000 1.037 375 N CA 1.066 54.240 53.050 0.207 0.000 0.851 375 N CB -0.452 38.091 38.487 0.094 0.000 1.027 375 N HN 0.013 nan 8.380 nan 0.000 0.422 376 V N 1.101 121.067 119.914 0.087 0.000 2.358 376 V HA -0.153 3.965 4.120 -0.004 0.000 0.246 376 V C 2.291 178.457 176.094 0.120 0.000 1.047 376 V CA 0.973 63.326 62.300 0.088 0.000 1.035 376 V CB -0.430 31.413 31.823 0.034 0.000 0.658 376 V HN 0.169 nan 8.190 nan 0.000 0.452 377 L N -0.990 120.245 121.223 0.020 0.000 2.046 377 L HA -0.100 4.238 4.340 -0.004 0.000 0.208 377 L C 2.211 179.070 176.870 -0.018 0.000 1.077 377 L CA 1.870 56.678 54.840 -0.053 0.000 0.747 377 L CB -1.189 40.756 42.059 -0.190 0.000 0.896 377 L HN 0.233 nan 8.230 nan 0.000 0.432 378 F N -1.969 118.026 119.950 0.075 0.000 2.171 378 F HA -0.262 4.263 4.527 -0.004 0.000 0.300 378 F C 2.503 178.357 175.800 0.090 0.000 1.090 378 F CA 1.286 59.325 58.000 0.066 0.000 1.293 378 F CB -0.918 38.118 39.000 0.060 0.000 1.013 378 F HN 0.109 nan 8.300 nan 0.000 0.486 379 Y N 1.141 121.546 120.300 0.176 0.000 2.130 379 Y HA -0.156 4.392 4.550 -0.004 0.000 0.287 379 Y C 2.398 178.332 175.900 0.056 0.000 1.124 379 Y CA 1.978 60.134 58.100 0.094 0.000 1.118 379 Y CB -0.627 37.873 38.460 0.068 0.000 0.994 379 Y HN 0.081 nan 8.280 nan 0.000 0.497 380 I N -1.554 119.102 120.570 0.143 0.000 2.700 380 I HA 0.002 4.169 4.170 -0.004 0.000 0.261 380 I C 1.975 178.066 176.117 -0.042 0.000 1.219 380 I CA 1.580 62.887 61.300 0.011 0.000 1.463 380 I CB -0.917 37.142 38.000 0.100 0.000 1.092 380 I HN 0.279 nan 8.210 nan 0.000 0.452 381 G N 1.655 110.448 108.800 -0.012 0.000 2.920 381 G HA2 0.036 3.994 3.960 -0.004 0.000 0.208 381 G HA3 0.036 3.994 3.960 -0.004 0.000 0.208 381 G C 1.622 176.502 174.900 -0.033 0.000 1.159 381 G CA 0.152 45.244 45.100 -0.013 0.000 0.784 381 G HN 0.599 nan 8.290 nan 0.000 0.535 382 R N -1.171 119.279 120.500 -0.084 0.000 2.576 382 R HA 0.207 4.545 4.340 -0.004 0.000 0.237 382 R C -0.228 175.977 176.300 -0.159 0.000 0.917 382 R CA -0.212 55.831 56.100 -0.096 0.000 1.002 382 R CB 0.530 30.792 30.300 -0.063 0.000 1.428 382 R HN 0.093 nan 8.270 nan 0.000 0.603 383 V N 3.976 123.718 119.914 -0.287 0.000 2.455 383 V HA 0.127 4.245 4.120 -0.004 0.000 0.273 383 V C -0.085 175.898 176.094 -0.186 0.000 1.045 383 V CA -0.290 61.818 62.300 -0.320 0.000 0.976 383 V CB 1.103 32.527 31.823 -0.664 0.000 0.993 383 V HN 0.249 nan 8.190 nan 0.000 0.475 384 N N 5.986 124.617 118.700 -0.116 0.000 3.271 384 N HA 0.362 5.100 4.740 -0.004 0.000 0.303 384 N C -0.259 175.223 175.510 -0.047 0.000 1.415 384 N CA -0.080 52.929 53.050 -0.069 0.000 1.159 384 N CB 0.838 39.295 38.487 -0.051 0.000 1.432 384 N HN 0.755 nan 8.380 nan 0.000 0.521 385 K N 0.000 120.374 120.400 -0.043 0.000 2.780 385 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 385 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 385 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 385 K HN 0.000 nan 8.250 nan 0.000 0.543