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 1sme_1_B DATA FIRST_RESID 1 DATA SEQUENCE SSNDNIELVD FQNIMFYGDA EVGDNQQPFT FILDTGSANL WVPSVKcTTA DATA SEQUENCE GcLTKHLYDS SKSRTYEKDG TKVEMNYVSG TVSGFFSKDL VTVGNLSLPY DATA SEQUENCE KFIEVIDTNG FEPTYTASTF DGILGLGWKD LSIGSVDPIV VELKNQNKIE DATA SEQUENCE NALFTFYLPV HDKHTGFLTI GGIEERFYEG PLTYEKLNHD LYWQITLDAH DATA SEQUENCE VGNIMLEKAN CIVDSGTSAI TVPTDFLNKM LQNLDVIKVP FLPFYVTLcN DATA SEQUENCE NSKLPTFEFT SENGKYTLEP EYYLQHIEDV GPGLcMLNII GLDFPVPTFI DATA SEQUENCE LGDPFMRKYF TVFDYDNHSV GIALAKKNL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.601 174.600 0.001 0.000 1.055 1 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 1 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 2 S N 3.466 119.171 115.700 0.008 0.000 2.488 2 S HA -0.307 nan 4.470 nan 0.000 0.246 2 S C -0.015 174.595 174.600 0.016 0.000 0.992 2 S CA 1.787 59.994 58.200 0.012 0.000 0.963 2 S CB -0.095 63.114 63.200 0.016 0.000 0.754 2 S HN 0.115 8.431 8.310 0.010 0.000 0.519 3 N N 0.679 119.391 118.700 0.019 0.000 2.400 3 N HA -0.118 nan 4.740 nan 0.000 0.267 3 N C -1.115 174.408 175.510 0.023 0.000 1.208 3 N CA -0.873 52.194 53.050 0.027 0.000 0.951 3 N CB -0.361 38.152 38.487 0.043 0.000 1.227 3 N HN -0.752 7.687 8.380 0.015 -0.050 0.488 4 D N 2.712 123.126 120.400 0.024 0.000 2.295 4 D HA -0.023 nan 4.640 nan 0.000 0.248 4 D C -0.583 175.747 176.300 0.050 0.000 1.154 4 D CA -0.938 53.080 54.000 0.030 0.000 0.857 4 D CB 0.712 41.527 40.800 0.024 0.000 1.117 4 D HN -0.468 7.915 8.370 0.021 0.000 0.468 5 N N 2.101 120.846 118.700 0.075 0.000 2.379 5 N HA 0.003 nan 4.740 nan 0.000 0.260 5 N C -1.621 174.035 175.510 0.244 0.000 1.254 5 N CA 0.630 53.774 53.050 0.156 0.000 0.958 5 N CB 1.742 40.262 38.487 0.055 0.000 1.208 5 N HN -0.070 8.342 8.380 0.053 0.000 0.532 6 I N -1.670 119.127 120.570 0.378 0.000 2.586 6 I HA 0.102 nan 4.170 nan 0.000 0.288 6 I C -1.541 174.681 176.117 0.174 0.000 1.147 6 I CA -1.401 60.040 61.300 0.235 0.000 1.047 6 I CB 4.591 42.650 38.000 0.098 0.000 1.244 6 I HN 0.029 8.627 8.210 0.527 -0.072 0.429 7 E N 8.087 128.281 120.200 -0.010 0.000 2.324 7 E HA 0.248 nan 4.350 nan 0.000 0.271 7 E C -1.496 175.013 176.600 -0.152 0.000 1.028 7 E CA 0.064 56.211 56.400 -0.422 0.000 0.890 7 E CB 0.185 29.733 29.700 -0.253 0.000 1.004 7 E HN 0.245 8.663 8.360 0.096 0.000 0.431 8 L N 4.547 125.666 121.223 -0.174 0.000 2.330 8 L HA 0.814 nan 4.340 nan 0.000 0.271 8 L C -1.534 175.363 176.870 0.045 0.000 1.013 8 L CA -1.448 53.425 54.840 0.056 0.000 0.816 8 L CB 2.584 44.688 42.059 0.075 0.000 1.287 8 L HN 0.571 8.464 8.230 -0.380 0.109 0.435 9 V N 0.472 120.475 119.914 0.149 0.000 2.914 9 V HA 0.321 nan 4.120 nan 0.000 0.314 9 V C -2.571 173.601 176.094 0.131 0.000 1.084 9 V CA -2.389 59.984 62.300 0.122 0.000 0.963 9 V CB 4.112 36.021 31.823 0.142 0.000 1.025 9 V HN 0.039 8.375 8.190 0.243 0.000 0.432 10 D N 4.666 125.122 120.400 0.094 0.000 2.381 10 D HA 0.236 nan 4.640 nan 0.000 0.235 10 D C -1.395 174.924 176.300 0.032 0.000 1.068 10 D CA -1.297 52.731 54.000 0.047 0.000 0.832 10 D CB 1.557 42.364 40.800 0.012 0.000 1.101 10 D HN -0.006 8.420 8.370 0.094 0.000 0.515 11 F N 6.920 126.767 119.950 -0.171 0.000 2.413 11 F HA 0.160 nan 4.527 nan 0.000 0.359 11 F C -0.115 175.553 175.800 -0.220 0.000 1.122 11 F CA -0.395 57.514 58.000 -0.152 0.000 1.160 11 F CB 1.046 39.975 39.000 -0.118 0.000 1.146 11 F HN 0.540 8.722 8.300 -0.029 0.102 0.514 12 Q N 6.185 125.376 119.800 -1.014 0.000 2.375 12 Q HA -0.523 nan 4.340 nan 0.000 0.242 12 Q C -0.652 174.933 176.000 -0.692 0.000 0.956 12 Q CA 1.996 57.161 55.803 -1.062 0.000 1.163 12 Q CB -2.096 25.882 28.738 -1.268 0.000 1.680 12 Q HN 0.893 8.710 8.270 -0.754 0.000 0.547 13 N N -5.755 112.641 118.700 -0.506 0.000 2.909 13 N HA -0.302 nan 4.740 nan 0.000 0.242 13 N C -0.190 175.231 175.510 -0.147 0.000 0.975 13 N CA 1.974 54.879 53.050 -0.241 0.000 0.921 13 N CB -0.590 37.795 38.487 -0.170 0.000 1.112 13 N HN 0.014 8.240 8.380 -0.493 -0.141 0.581 14 I N -5.493 114.967 120.570 -0.183 0.000 2.703 14 I HA -0.092 nan 4.170 nan 0.000 0.259 14 I C 0.261 176.355 176.117 -0.039 0.000 1.151 14 I CA 0.789 62.044 61.300 -0.075 0.000 1.470 14 I CB 0.402 38.378 38.000 -0.039 0.000 1.112 14 I HN 0.234 8.082 8.210 -0.307 0.178 0.437 15 M N -1.737 117.818 119.600 -0.076 0.000 2.880 15 M HA 0.211 nan 4.480 nan 0.000 0.269 15 M C -2.790 173.366 176.300 -0.239 0.000 1.248 15 M CA -0.480 54.707 55.300 -0.188 0.000 0.821 15 M CB 4.487 36.897 32.600 -0.317 0.000 1.650 15 M HN -0.460 7.776 8.290 -0.090 0.000 0.479 16 F N -1.807 117.903 119.950 -0.399 0.000 2.556 16 F HA 0.729 nan 4.527 nan 0.000 0.314 16 F C -2.680 172.930 175.800 -0.315 0.000 1.106 16 F CA -2.223 55.587 58.000 -0.317 0.000 0.911 16 F CB 2.854 41.771 39.000 -0.139 0.000 1.190 16 F HN -0.076 7.805 8.300 -0.698 0.000 0.448 17 Y N 0.724 121.060 120.300 0.061 0.000 2.429 17 Y HA 0.446 nan 4.550 nan 0.000 0.342 17 Y C -0.799 175.186 175.900 0.143 0.000 1.004 17 Y CA -2.501 55.596 58.100 -0.007 0.000 1.075 17 Y CB 2.948 41.406 38.460 -0.002 0.000 1.214 17 Y HN 0.129 8.471 8.280 0.103 0.000 0.455 18 G N -0.072 108.915 108.800 0.312 0.000 2.617 18 G HA2 0.395 nan 3.960 nan 0.000 0.306 18 G HA3 0.395 nan 3.960 nan 0.000 0.306 18 G C -2.376 172.671 174.900 0.245 0.000 1.360 18 G CA -1.217 44.042 45.100 0.264 0.000 0.983 18 G HN 0.180 8.639 8.290 0.281 0.000 0.496 19 D N 3.726 124.238 120.400 0.187 0.000 2.348 19 D HA 0.760 nan 4.640 nan 0.000 0.249 19 D C -1.388 175.073 176.300 0.269 0.000 1.110 19 D CA 0.417 54.536 54.000 0.199 0.000 0.967 19 D CB 2.356 43.209 40.800 0.088 0.000 1.139 19 D HN 0.182 8.642 8.370 0.149 0.000 0.466 20 A N -1.864 121.180 122.820 0.374 0.000 2.791 20 A HA 0.807 nan 4.320 nan 0.000 0.309 20 A C -2.707 175.093 177.584 0.360 0.000 1.200 20 A CA -0.559 51.666 52.037 0.313 0.000 0.635 20 A CB 3.375 22.502 19.000 0.212 0.000 1.393 20 A HN 0.338 8.708 8.150 0.366 0.000 0.557 21 E N -5.078 115.301 120.200 0.299 0.000 2.381 21 E HA 0.493 nan 4.350 nan 0.000 0.286 21 E C -2.462 174.271 176.600 0.223 0.000 0.960 21 E CA -0.540 56.044 56.400 0.306 0.000 0.793 21 E CB 3.693 33.484 29.700 0.152 0.000 1.225 21 E HN -0.212 8.254 8.360 0.176 0.000 0.420 22 V N 1.703 121.807 119.914 0.317 0.000 2.581 22 V HA 0.556 nan 4.120 nan 0.000 0.303 22 V C -0.632 175.619 176.094 0.262 0.000 1.041 22 V CA -1.411 60.943 62.300 0.089 0.000 0.907 22 V CB 1.260 32.885 31.823 -0.330 0.000 0.994 22 V HN 0.009 8.553 8.190 0.590 0.000 0.442 23 G N 6.258 115.196 108.800 0.229 0.000 2.699 23 G HA2 -0.227 nan 3.960 nan 0.000 0.686 23 G HA3 -0.227 nan 3.960 nan 0.000 0.686 23 G C -0.244 174.783 174.900 0.213 0.000 1.301 23 G CA -0.663 44.630 45.100 0.322 0.000 0.816 23 G HN -0.292 8.081 8.290 0.138 0.000 0.595 24 D N 1.487 122.009 120.400 0.202 0.000 2.084 24 D HA -0.246 nan 4.640 nan 0.000 0.194 24 D C 1.155 177.522 176.300 0.112 0.000 0.990 24 D CA 2.598 56.681 54.000 0.140 0.000 0.826 24 D CB 0.019 40.900 40.800 0.134 0.000 0.971 24 D HN 0.220 8.738 8.370 0.248 0.000 0.453 25 N N -1.762 117.007 118.700 0.115 0.000 2.187 25 N HA -0.309 nan 4.740 nan 0.000 0.194 25 N C 0.322 175.870 175.510 0.062 0.000 1.002 25 N CA 1.654 54.751 53.050 0.077 0.000 0.882 25 N CB 0.538 39.069 38.487 0.074 0.000 1.003 25 N HN -0.127 8.336 8.380 0.139 0.000 0.443 26 Q N -3.672 116.178 119.800 0.084 0.000 2.523 26 Q HA -0.336 nan 4.340 nan 0.000 0.158 26 Q C -1.395 174.636 176.000 0.052 0.000 0.566 26 Q CA 0.465 56.307 55.803 0.065 0.000 1.297 26 Q CB -1.845 26.915 28.738 0.036 0.000 0.964 26 Q HN -0.710 7.470 8.270 0.120 0.162 1.099 27 Q N 0.468 120.300 119.800 0.053 0.000 3.646 27 Q HA -0.171 nan 4.340 nan 0.000 0.319 27 Q C -2.246 173.603 176.000 -0.252 0.000 1.351 27 Q CA 0.569 56.343 55.803 -0.048 0.000 0.985 27 Q CB -0.071 28.790 28.738 0.206 0.000 1.010 27 Q HN 0.049 8.265 8.270 0.080 0.102 0.470 28 P HA 0.305 nan 4.420 nan 0.000 0.275 28 P C -1.342 175.530 177.300 -0.714 0.000 1.227 28 P CA -0.034 62.871 63.100 -0.325 0.000 0.781 28 P CB 0.700 32.316 31.700 -0.141 0.000 0.906 29 F N 0.775 120.665 119.950 -0.100 0.000 2.668 29 F HA 0.288 nan 4.527 nan 0.000 0.309 29 F C -1.193 174.290 175.800 -0.528 0.000 1.117 29 F CA -0.755 57.006 58.000 -0.398 0.000 0.951 29 F CB 4.979 43.596 39.000 -0.640 0.000 1.323 29 F HN 0.033 8.347 8.300 0.025 0.000 0.451 30 T N 3.369 117.672 114.554 -0.419 0.000 2.756 30 T HA 0.611 nan 4.350 nan 0.000 0.290 30 T C -1.442 173.005 174.700 -0.422 0.000 0.985 30 T CA 0.012 61.913 62.100 -0.331 0.000 0.955 30 T CB 0.199 68.877 68.868 -0.317 0.000 0.930 30 T HN 0.161 8.419 8.240 -0.405 -0.261 0.451 31 F N 5.741 125.655 119.950 -0.060 0.000 2.509 31 F HA 0.783 nan 4.527 nan 0.000 0.334 31 F C -0.620 175.098 175.800 -0.136 0.000 1.060 31 F CA -2.281 55.640 58.000 -0.132 0.000 0.997 31 F CB 3.360 42.261 39.000 -0.165 0.000 1.271 31 F HN 1.016 9.310 8.300 0.170 0.108 0.488 32 I N 1.360 121.881 120.570 -0.082 0.000 2.371 32 I HA 0.214 nan 4.170 nan 0.000 0.282 32 I C -1.224 174.755 176.117 -0.230 0.000 1.031 32 I CA -0.985 60.135 61.300 -0.300 0.000 1.180 32 I CB 0.992 38.607 38.000 -0.641 0.000 1.336 32 I HN 0.065 8.220 8.210 -0.092 0.000 0.467 33 L N 8.344 129.464 121.223 -0.172 0.000 2.400 33 L HA -0.113 nan 4.340 nan 0.000 0.262 33 L C -1.037 175.806 176.870 -0.045 0.000 1.309 33 L CA -0.777 54.048 54.840 -0.025 0.000 1.186 33 L CB -1.411 40.813 42.059 0.276 0.000 1.375 33 L HN 0.349 8.428 8.230 -0.251 0.000 0.433 34 D N 3.090 123.429 120.400 -0.102 0.000 2.339 34 D HA -0.005 nan 4.640 nan 0.000 0.256 34 D C 0.427 176.742 176.300 0.024 0.000 1.214 34 D CA 0.134 54.103 54.000 -0.053 0.000 0.877 34 D CB 1.653 42.434 40.800 -0.032 0.000 1.111 34 D HN -0.527 7.744 8.370 -0.128 0.022 0.478 35 T N 1.170 115.750 114.554 0.044 0.000 3.107 35 T HA 0.286 nan 4.350 nan 0.000 0.249 35 T C 0.565 175.477 174.700 0.354 0.000 1.096 35 T CA -0.404 61.788 62.100 0.154 0.000 1.012 35 T CB -0.371 68.466 68.868 -0.050 0.000 0.977 35 T HN -0.249 7.986 8.240 -0.009 0.000 0.527 36 G N 1.322 110.295 108.800 0.288 0.000 4.222 36 G HA2 0.304 nan 3.960 nan 0.000 0.301 36 G HA3 0.304 nan 3.960 nan 0.000 0.301 36 G C -1.915 173.237 174.900 0.421 0.000 1.171 36 G CA -0.780 44.572 45.100 0.419 0.000 0.937 36 G HN -0.308 8.298 8.290 0.190 -0.202 0.557 37 S N -2.146 113.744 115.700 0.317 0.000 2.678 37 S HA 0.038 nan 4.470 nan 0.000 0.290 37 S C -1.832 172.892 174.600 0.206 0.000 1.047 37 S CA -0.104 58.254 58.200 0.264 0.000 0.851 37 S CB 1.826 65.247 63.200 0.368 0.000 1.058 37 S HN -0.898 7.520 8.310 0.297 0.071 0.451 38 A N 0.112 123.033 122.820 0.168 0.000 2.749 38 A HA 0.283 nan 4.320 nan 0.000 0.299 38 A C -2.050 175.641 177.584 0.178 0.000 1.105 38 A CA 0.082 52.216 52.037 0.162 0.000 0.987 38 A CB 0.439 19.527 19.000 0.147 0.000 1.180 38 A HN 0.560 8.795 8.150 0.143 0.000 0.528 39 N N -3.119 115.704 118.700 0.205 0.000 2.265 39 N HA 0.301 nan 4.740 nan 0.000 0.300 39 N C -2.036 173.624 175.510 0.250 0.000 1.148 39 N CA -0.129 53.073 53.050 0.253 0.000 0.772 39 N CB 3.620 42.262 38.487 0.258 0.000 1.434 39 N HN -0.600 7.910 8.380 0.216 0.000 0.481 40 L N 1.613 123.005 121.223 0.283 0.000 2.341 40 L HA 0.737 nan 4.340 nan 0.000 0.278 40 L C -2.006 175.074 176.870 0.350 0.000 1.005 40 L CA -1.217 53.720 54.840 0.162 0.000 0.818 40 L CB 2.723 44.813 42.059 0.052 0.000 1.259 40 L HN 0.127 8.571 8.230 0.357 0.000 0.418 41 W N 3.489 124.892 121.300 0.171 0.000 2.915 41 W HA 0.713 nan 4.660 nan 0.000 0.337 41 W C -3.055 173.561 176.519 0.161 0.000 1.102 41 W CA -2.461 54.988 57.345 0.174 0.000 1.224 41 W CB 2.750 32.273 29.460 0.106 0.000 1.416 41 W HN 0.206 8.334 8.180 -0.086 0.000 0.503 42 V N 2.080 122.222 119.914 0.380 0.000 2.789 42 V HA 0.551 nan 4.120 nan 0.000 0.311 42 V C -2.220 174.008 176.094 0.225 0.000 1.073 42 V CA -3.786 58.523 62.300 0.014 0.000 0.921 42 V CB 4.120 35.692 31.823 -0.420 0.000 1.009 42 V HN 0.780 9.257 8.190 0.478 0.000 0.426 43 P HA 0.319 nan 4.420 nan 0.000 0.276 43 P C -1.187 176.292 177.300 0.298 0.000 1.253 43 P CA -0.655 62.632 63.100 0.311 0.000 0.766 43 P CB 0.110 32.030 31.700 0.367 0.000 0.845 44 S N 3.364 119.240 115.700 0.294 0.000 2.617 44 S HA 0.340 nan 4.470 nan 0.000 0.259 44 S C 1.980 176.718 174.600 0.229 0.000 1.301 44 S CA -0.554 57.835 58.200 0.315 0.000 0.984 44 S CB 1.258 64.659 63.200 0.335 0.000 0.954 44 S HN 0.356 8.700 8.310 0.256 0.119 0.572 45 V N -4.202 115.810 119.914 0.164 0.000 2.951 45 V HA 0.131 nan 4.120 nan 0.000 0.255 45 V C 0.950 177.100 176.094 0.094 0.000 1.088 45 V CA 2.014 64.373 62.300 0.099 0.000 1.109 45 V CB -0.417 31.425 31.823 0.031 0.000 0.724 45 V HN 0.108 8.388 8.190 0.150 0.000 0.471 46 K N -2.422 118.054 120.400 0.126 0.000 2.504 46 K HA -0.101 nan 4.320 nan 0.000 0.195 46 K C -0.431 176.235 176.600 0.110 0.000 1.036 46 K CA 0.389 56.739 56.287 0.105 0.000 0.984 46 K CB -0.197 32.376 32.500 0.121 0.000 0.788 46 K HN -0.289 8.043 8.250 0.166 0.016 0.488 47 c N -0.192 118.489 118.600 0.134 0.000 2.619 47 c HA 0.040 nan 4.570 nan 0.000 0.389 47 c C 1.448 175.592 174.090 0.089 0.000 1.314 47 c CA 0.694 57.095 56.329 0.121 0.000 1.678 47 c CB -1.007 41.594 42.510 0.152 0.000 2.398 47 c HN -0.658 7.482 8.230 0.153 0.181 0.582 48 T N 4.418 119.012 114.554 0.067 0.000 2.985 48 T HA -0.036 nan 4.350 nan 0.000 0.266 48 T C 0.987 175.717 174.700 0.051 0.000 1.076 48 T CA 0.756 62.886 62.100 0.049 0.000 1.135 48 T CB -0.105 68.783 68.868 0.033 0.000 0.890 48 T HN 0.453 8.731 8.240 0.064 0.000 0.480 49 T N 4.435 119.028 114.554 0.065 0.000 2.809 49 T HA -0.265 nan 4.350 nan 0.000 0.283 49 T C 0.827 175.561 174.700 0.056 0.000 1.031 49 T CA 1.833 63.976 62.100 0.071 0.000 1.135 49 T CB 0.565 69.502 68.868 0.114 0.000 1.070 49 T HN -0.123 8.125 8.240 0.070 0.034 0.488 50 A N 5.798 128.641 122.820 0.038 0.000 1.929 50 A HA -0.137 nan 4.320 nan 0.000 0.216 50 A C 1.658 179.233 177.584 -0.014 0.000 1.176 50 A CA 2.842 54.884 52.037 0.009 0.000 0.628 50 A CB -0.104 18.896 19.000 0.001 0.000 0.816 50 A HN 0.696 8.871 8.150 0.041 0.000 0.444 51 G N -3.237 105.563 108.800 0.002 0.000 2.448 51 G HA2 -0.270 nan 3.960 nan 0.000 0.218 51 G HA3 -0.270 nan 3.960 nan 0.000 0.218 51 G C 1.751 176.600 174.900 -0.085 0.000 1.135 51 G CA 1.829 46.872 45.100 -0.095 0.000 0.784 51 G HN -0.229 8.179 8.290 0.044 -0.091 0.543 52 c N 2.019 120.669 118.600 0.085 0.000 2.435 52 c HA -0.149 nan 4.570 nan 0.000 0.279 52 c C 2.203 176.320 174.090 0.046 0.000 1.321 52 c CA 2.421 58.828 56.329 0.129 0.000 1.752 52 c CB -1.528 41.082 42.510 0.166 0.000 1.959 52 c HN 0.112 8.249 8.230 0.104 0.156 0.500 53 L N -1.845 119.383 121.223 0.009 0.000 2.265 53 L HA -0.281 nan 4.340 nan 0.000 0.215 53 L C 1.146 177.991 176.870 -0.041 0.000 1.117 53 L CA 2.618 57.452 54.840 -0.010 0.000 0.782 53 L CB -0.666 41.383 42.059 -0.017 0.000 0.914 53 L HN -0.189 7.932 8.230 0.010 0.114 0.441 54 T N -3.152 111.351 114.554 -0.085 0.000 3.100 54 T HA 0.005 nan 4.350 nan 0.000 0.253 54 T C -0.271 174.350 174.700 -0.132 0.000 1.118 54 T CA 0.741 62.760 62.100 -0.136 0.000 1.058 54 T CB 0.293 69.025 68.868 -0.225 0.000 0.953 54 T HN -0.410 7.594 8.240 -0.096 0.178 0.515 55 K N -0.499 119.860 120.400 -0.067 0.000 2.352 55 K HA 0.326 nan 4.320 nan 0.000 0.240 55 K C -1.065 175.643 176.600 0.180 0.000 1.017 55 K CA -2.697 53.600 56.287 0.017 0.000 0.851 55 K CB 2.301 34.804 32.500 0.006 0.000 1.261 55 K HN -0.392 7.653 8.250 -0.032 0.185 0.451 56 H N 0.580 119.689 119.070 0.064 0.000 2.767 56 H HA -0.018 nan 4.556 nan 0.000 0.316 56 H C -0.791 174.769 175.328 0.387 0.000 1.059 56 H CA 0.924 57.054 56.048 0.136 0.000 1.461 56 H CB 0.068 29.867 29.762 0.062 0.000 1.475 56 H HN -0.047 8.866 8.280 0.317 -0.443 0.531 57 L N 2.467 123.930 121.223 0.399 0.000 2.330 57 L HA 0.352 nan 4.340 nan 0.000 0.271 57 L C -1.701 175.519 176.870 0.583 0.000 1.013 57 L CA -1.990 53.115 54.840 0.442 0.000 0.816 57 L CB 2.402 44.601 42.059 0.233 0.000 1.287 57 L HN 0.032 8.373 8.230 0.184 0.000 0.435 58 Y N 3.185 123.749 120.300 0.439 0.000 2.323 58 Y HA 0.007 nan 4.550 nan 0.000 0.331 58 Y C -2.484 173.566 175.900 0.250 0.000 1.092 58 Y CA -0.715 57.662 58.100 0.461 0.000 1.150 58 Y CB 2.683 41.345 38.460 0.337 0.000 1.200 58 Y HN 0.907 9.379 8.280 0.514 0.116 0.472 59 D N 5.484 125.598 120.400 -0.478 0.000 2.440 59 D HA 0.256 nan 4.640 nan 0.000 0.239 59 D C 0.366 176.140 176.300 -0.876 0.000 1.084 59 D CA -2.201 51.484 54.000 -0.524 0.000 0.843 59 D CB 1.457 42.128 40.800 -0.215 0.000 1.097 59 D HN 0.118 8.492 8.370 -0.254 -0.157 0.531 60 S N 6.345 121.474 115.700 -0.951 0.000 2.354 60 S HA -0.410 nan 4.470 nan 0.000 0.219 60 S C 1.387 175.669 174.600 -0.530 0.000 1.035 60 S CA 3.478 61.140 58.200 -0.897 0.000 1.037 60 S CB -0.102 62.418 63.200 -1.134 0.000 0.956 60 S HN 0.571 8.443 8.310 -0.731 0.000 0.428 61 S N 0.410 115.882 115.700 -0.380 0.000 2.484 61 S HA -0.269 nan 4.470 nan 0.000 0.250 61 S C 0.502 175.049 174.600 -0.089 0.000 0.995 61 S CA 1.959 60.057 58.200 -0.170 0.000 0.967 61 S CB -0.370 62.758 63.200 -0.120 0.000 0.752 61 S HN -0.105 7.976 8.310 -0.380 0.000 0.517 62 K N -0.059 120.276 120.400 -0.108 0.000 2.981 62 K HA 0.205 nan 4.320 nan 0.000 0.213 62 K C -1.686 174.931 176.600 0.029 0.000 1.154 62 K CA -1.076 55.190 56.287 -0.036 0.000 1.111 62 K CB 0.119 32.589 32.500 -0.050 0.000 0.975 62 K HN -0.722 7.215 8.250 -0.195 0.197 0.462 63 S N -1.443 114.303 115.700 0.077 0.000 2.545 63 S HA 0.110 nan 4.470 nan 0.000 0.259 63 S C -0.158 174.559 174.600 0.195 0.000 1.092 63 S CA -0.674 57.624 58.200 0.163 0.000 1.054 63 S CB 1.264 64.627 63.200 0.273 0.000 1.146 63 S HN -0.529 7.738 8.310 0.057 0.077 0.447 64 R N 6.065 126.655 120.500 0.150 0.000 2.285 64 R HA -0.095 nan 4.340 nan 0.000 0.213 64 R C 0.506 176.906 176.300 0.166 0.000 1.068 64 R CA 1.446 57.632 56.100 0.144 0.000 1.004 64 R CB -1.108 29.251 30.300 0.099 0.000 0.873 64 R HN 0.408 8.812 8.270 0.124 -0.059 0.467 65 T N -4.721 109.946 114.554 0.189 0.000 3.129 65 T HA -0.008 nan 4.350 nan 0.000 0.251 65 T C -0.749 174.094 174.700 0.238 0.000 1.117 65 T CA -0.487 61.721 62.100 0.180 0.000 1.034 65 T CB -0.809 68.156 68.868 0.162 0.000 0.968 65 T HN -0.477 7.915 8.240 0.192 -0.037 0.526 66 Y N 2.696 123.105 120.300 0.180 0.000 2.578 66 Y HA -0.269 nan 4.550 nan 0.000 0.339 66 Y C -0.967 175.033 175.900 0.166 0.000 1.231 66 Y CA 0.870 59.107 58.100 0.228 0.000 1.461 66 Y CB 0.652 39.259 38.460 0.246 0.000 1.323 66 Y HN -0.563 7.783 8.280 0.405 0.177 0.590 67 E N 7.571 127.390 120.200 -0.635 0.000 2.260 67 E HA 0.374 nan 4.350 nan 0.000 0.266 67 E C -1.744 174.387 176.600 -0.782 0.000 0.887 67 E CA -1.640 54.428 56.400 -0.553 0.000 0.777 67 E CB 3.258 32.837 29.700 -0.201 0.000 1.205 67 E HN 0.475 8.521 8.360 -0.522 0.000 0.414 68 K N 4.259 124.286 120.400 -0.622 0.000 2.270 68 K HA 0.018 nan 4.320 nan 0.000 0.276 68 K C -1.240 175.308 176.600 -0.087 0.000 1.023 68 K CA 0.765 56.890 56.287 -0.270 0.000 0.955 68 K CB 0.374 32.857 32.500 -0.028 0.000 0.975 68 K HN 0.475 8.444 8.250 -0.468 0.000 0.471 69 D N 3.611 124.034 120.400 0.038 0.000 2.272 69 D HA 0.040 nan 4.640 nan 0.000 0.308 69 D C 0.880 177.274 176.300 0.157 0.000 1.104 69 D CA 0.297 54.333 54.000 0.059 0.000 0.939 69 D CB 1.794 42.613 40.800 0.033 0.000 1.733 69 D HN 0.263 8.716 8.370 0.137 0.000 0.517 70 G N 1.535 110.511 108.800 0.293 0.000 2.256 70 G HA2 -0.549 nan 3.960 nan 0.000 0.279 70 G HA3 -0.549 nan 3.960 nan 0.000 0.279 70 G C -0.576 174.475 174.900 0.253 0.000 0.998 70 G CA 1.377 46.672 45.100 0.324 0.000 0.720 70 G HN 0.115 8.620 8.290 0.358 0.000 0.521 71 T N 3.761 118.479 114.554 0.273 0.000 2.738 71 T HA -0.122 nan 4.350 nan 0.000 0.293 71 T C 0.092 174.904 174.700 0.188 0.000 0.913 71 T CA 0.368 62.603 62.100 0.226 0.000 1.103 71 T CB 0.108 69.138 68.868 0.270 0.000 0.880 71 T HN -0.692 7.820 8.240 0.300 -0.092 0.526 72 K N 7.092 127.557 120.400 0.108 0.000 2.561 72 K HA -0.139 nan 4.320 nan 0.000 0.280 72 K C -0.919 175.629 176.600 -0.087 0.000 0.975 72 K CA 1.356 57.666 56.287 0.040 0.000 1.024 72 K CB 0.289 32.799 32.500 0.017 0.000 0.883 72 K HN 0.281 8.585 8.250 0.091 0.000 0.496 73 V N 2.183 121.977 119.914 -0.200 0.000 3.160 73 V HA 0.356 nan 4.120 nan 0.000 0.310 73 V C -1.765 174.181 176.094 -0.246 0.000 1.181 73 V CA -1.839 60.261 62.300 -0.333 0.000 1.047 73 V CB 4.658 36.037 31.823 -0.740 0.000 1.068 73 V HN 0.446 8.442 8.190 -0.135 0.114 0.441 74 E N 0.866 120.920 120.200 -0.243 0.000 2.313 74 E HA 0.377 nan 4.350 nan 0.000 0.280 74 E C -1.727 174.719 176.600 -0.256 0.000 0.898 74 E CA -0.470 55.795 56.400 -0.225 0.000 0.803 74 E CB 2.821 32.425 29.700 -0.159 0.000 1.286 74 E HN 0.151 8.365 8.360 -0.243 0.000 0.401 75 M N 3.864 123.261 119.600 -0.339 0.000 2.314 75 M HA 0.220 nan 4.480 nan 0.000 0.342 75 M C -1.199 174.801 176.300 -0.500 0.000 1.171 75 M CA -2.032 52.998 55.300 -0.450 0.000 1.098 75 M CB 1.808 34.076 32.600 -0.553 0.000 1.559 75 M HN 0.769 8.842 8.290 -0.361 0.000 0.459 76 N N 2.141 120.495 118.700 -0.577 0.000 2.549 76 N HA 0.301 nan 4.740 nan 0.000 0.281 76 N C -1.585 173.662 175.510 -0.438 0.000 1.084 76 N CA -0.029 52.776 53.050 -0.408 0.000 0.862 76 N CB 2.030 40.394 38.487 -0.205 0.000 1.333 76 N HN 0.096 8.126 8.380 -0.584 0.000 0.523 77 Y N 2.380 122.624 120.300 -0.093 0.000 2.519 77 Y HA 0.133 nan 4.550 nan 0.000 0.324 77 Y C 1.453 177.342 175.900 -0.017 0.000 1.214 77 Y CA -1.149 56.927 58.100 -0.041 0.000 1.260 77 Y CB 1.468 39.869 38.460 -0.098 0.000 1.311 77 Y HN -0.036 8.125 8.280 -0.198 0.000 0.505 78 V N -0.379 119.649 119.914 0.190 0.000 3.241 78 V HA -0.203 nan 4.120 nan 0.000 0.269 78 V C 0.316 176.491 176.094 0.134 0.000 1.151 78 V CA 2.419 64.781 62.300 0.104 0.000 1.158 78 V CB -1.615 30.250 31.823 0.071 0.000 0.764 78 V HN 0.608 8.942 8.190 0.240 0.000 0.508 79 S N -2.468 113.350 115.700 0.197 0.000 2.730 79 S HA 0.211 nan 4.470 nan 0.000 0.244 79 S C -1.548 173.238 174.600 0.310 0.000 1.022 79 S CA -0.437 57.911 58.200 0.246 0.000 1.014 79 S CB 0.925 64.302 63.200 0.296 0.000 0.963 79 S HN -0.090 8.301 8.310 0.240 0.063 0.540 80 G N -1.070 107.843 108.800 0.188 0.000 2.378 80 G HA2 -0.061 nan 3.960 nan 0.000 0.302 80 G HA3 -0.061 nan 3.960 nan 0.000 0.302 80 G C -2.507 172.372 174.900 -0.035 0.000 1.669 80 G CA 0.437 45.622 45.100 0.142 0.000 0.920 80 G HN -0.769 7.508 8.290 0.160 0.109 0.697 81 T N 4.702 119.235 114.554 -0.036 0.000 2.767 81 T HA 0.407 nan 4.350 nan 0.000 0.288 81 T C -1.718 172.871 174.700 -0.184 0.000 0.963 81 T CA 0.294 62.310 62.100 -0.140 0.000 1.019 81 T CB 0.851 69.661 68.868 -0.097 0.000 0.923 81 T HN -0.209 7.982 8.240 0.043 0.075 0.468 82 V N 6.852 126.564 119.914 -0.337 0.000 2.443 82 V HA 0.433 nan 4.120 nan 0.000 0.293 82 V C -1.377 174.458 176.094 -0.432 0.000 1.021 82 V CA -0.925 61.086 62.300 -0.481 0.000 0.848 82 V CB 2.490 33.737 31.823 -0.960 0.000 0.998 82 V HN -0.052 7.914 8.190 -0.373 0.000 0.424 83 S N 7.474 122.994 115.700 -0.300 0.000 2.501 83 S HA 0.794 nan 4.470 nan 0.000 0.301 83 S C -1.477 173.015 174.600 -0.179 0.000 1.096 83 S CA -1.308 56.757 58.200 -0.225 0.000 1.063 83 S CB 2.846 65.962 63.200 -0.140 0.000 1.042 83 S HN -0.225 7.934 8.310 -0.252 0.000 0.494 84 G N 0.938 109.644 108.800 -0.156 0.000 2.791 84 G HA2 0.740 nan 3.960 nan 0.000 0.158 84 G HA3 0.740 nan 3.960 nan 0.000 0.158 84 G C -2.922 172.009 174.900 0.051 0.000 1.193 84 G CA 0.551 45.623 45.100 -0.046 0.000 1.032 84 G HN 0.187 8.249 8.290 -0.191 0.114 0.557 85 F N -4.849 114.998 119.950 -0.171 0.000 2.668 85 F HA 0.733 nan 4.527 nan 0.000 0.309 85 F C -2.571 173.124 175.800 -0.176 0.000 1.117 85 F CA -2.379 55.522 58.000 -0.165 0.000 0.951 85 F CB 2.690 41.663 39.000 -0.045 0.000 1.323 85 F HN -0.144 7.845 8.300 -0.519 0.000 0.451 86 F N 0.109 120.050 119.950 -0.016 0.000 2.399 86 F HA 0.444 nan 4.527 nan 0.000 0.342 86 F C -0.611 175.081 175.800 -0.181 0.000 1.106 86 F CA -0.074 57.823 58.000 -0.172 0.000 1.196 86 F CB 1.030 39.977 39.000 -0.089 0.000 1.163 86 F HN 0.241 8.617 8.300 0.242 0.070 0.547 87 S N 0.247 115.848 115.700 -0.166 0.000 2.625 87 S HA 0.649 nan 4.470 nan 0.000 0.271 87 S C -2.525 171.841 174.600 -0.390 0.000 1.161 87 S CA -0.596 57.446 58.200 -0.265 0.000 0.820 87 S CB 4.049 67.089 63.200 -0.267 0.000 1.137 87 S HN 0.264 8.439 8.310 -0.226 0.000 0.470 88 K N -0.093 120.225 120.400 -0.137 0.000 2.427 88 K HA 0.670 nan 4.320 nan 0.000 0.252 88 K C -2.754 174.025 176.600 0.299 0.000 0.931 88 K CA -0.986 55.350 56.287 0.083 0.000 0.793 88 K CB 3.396 35.886 32.500 -0.017 0.000 1.211 88 K HN 0.383 8.554 8.250 -0.131 0.000 0.426 89 D N 3.262 123.947 120.400 0.476 0.000 2.623 89 D HA 0.220 nan 4.640 nan 0.000 0.241 89 D C -2.135 174.311 176.300 0.242 0.000 1.241 89 D CA -0.722 53.515 54.000 0.395 0.000 0.788 89 D CB 4.193 45.309 40.800 0.527 0.000 1.413 89 D HN 0.329 9.010 8.370 0.518 0.000 0.429 90 L N 2.736 124.071 121.223 0.187 0.000 2.623 90 L HA 0.080 nan 4.340 nan 0.000 0.281 90 L C -0.651 176.263 176.870 0.072 0.000 1.150 90 L CA 0.714 55.629 54.840 0.124 0.000 0.965 90 L CB 0.235 42.361 42.059 0.111 0.000 1.303 90 L HN 0.274 8.632 8.230 0.213 0.000 0.467 91 V N 9.398 129.329 119.914 0.028 0.000 2.924 91 V HA 0.193 nan 4.120 nan 0.000 0.305 91 V C -1.155 174.908 176.094 -0.052 0.000 1.073 91 V CA 0.516 62.773 62.300 -0.072 0.000 1.098 91 V CB 0.872 32.582 31.823 -0.189 0.000 1.000 91 V HN 0.149 8.385 8.190 0.077 0.000 0.484 92 T N 6.599 121.124 114.554 -0.048 0.000 2.921 92 T HA 0.701 nan 4.350 nan 0.000 0.297 92 T C -1.976 172.702 174.700 -0.038 0.000 1.013 92 T CA -0.161 61.925 62.100 -0.024 0.000 0.990 92 T CB 2.423 71.305 68.868 0.023 0.000 1.023 92 T HN 0.211 8.424 8.240 -0.045 0.000 0.447 93 V N 3.840 123.724 119.914 -0.049 0.000 2.686 93 V HA 0.534 nan 4.120 nan 0.000 0.306 93 V C -0.071 176.016 176.094 -0.012 0.000 1.065 93 V CA -1.283 60.988 62.300 -0.049 0.000 0.894 93 V CB 2.228 33.979 31.823 -0.121 0.000 1.004 93 V HN 0.497 8.660 8.190 -0.046 0.000 0.424 94 G N 6.893 115.706 108.800 0.022 0.000 3.729 94 G HA2 -0.453 nan 3.960 nan 0.000 0.327 94 G HA3 -0.453 nan 3.960 nan 0.000 0.327 94 G C -0.345 174.580 174.900 0.041 0.000 1.293 94 G CA 2.492 47.619 45.100 0.045 0.000 1.011 94 G HN 0.344 8.653 8.290 0.031 0.000 0.673 95 N N 1.089 119.805 118.700 0.027 0.000 2.028 95 N HA 0.086 nan 4.740 nan 0.000 0.230 95 N C -0.023 175.496 175.510 0.016 0.000 1.354 95 N CA -0.109 52.957 53.050 0.025 0.000 0.855 95 N CB 1.466 39.970 38.487 0.027 0.000 1.111 95 N HN -0.198 8.193 8.380 0.019 0.000 0.480 96 L N 0.651 121.877 121.223 0.006 0.000 2.399 96 L HA 0.333 nan 4.340 nan 0.000 0.265 96 L C -1.293 175.572 176.870 -0.009 0.000 1.089 96 L CA -0.077 54.763 54.840 -0.001 0.000 0.802 96 L CB 1.240 43.294 42.059 -0.008 0.000 1.180 96 L HN -0.337 7.896 8.230 0.004 0.000 0.454 97 S N 0.837 116.535 115.700 -0.005 0.000 2.607 97 S HA 0.906 nan 4.470 nan 0.000 0.273 97 S C -1.938 172.664 174.600 0.003 0.000 1.148 97 S CA -1.137 57.061 58.200 -0.005 0.000 0.833 97 S CB 2.238 65.448 63.200 0.016 0.000 1.130 97 S HN -0.179 8.132 8.310 0.001 0.000 0.470 98 L N -5.364 115.866 121.223 0.012 0.000 2.866 98 L HA 0.597 nan 4.340 nan 0.000 0.262 98 L C -3.263 173.655 176.870 0.080 0.000 0.986 98 L CA -1.620 53.245 54.840 0.042 0.000 0.925 98 L CB 2.011 44.093 42.059 0.039 0.000 1.484 98 L HN 0.402 8.636 8.230 0.006 0.000 0.414 99 P HA 0.412 nan 4.420 nan 0.000 0.274 99 P C -2.191 175.260 177.300 0.251 0.000 1.256 99 P CA -0.138 63.048 63.100 0.142 0.000 0.795 99 P CB 0.500 32.258 31.700 0.097 0.000 1.038 100 Y N -1.379 118.961 120.300 0.068 0.000 2.620 100 Y HA 0.021 nan 4.550 nan 0.000 0.331 100 Y C -2.471 173.543 175.900 0.190 0.000 1.173 100 Y CA -0.921 57.226 58.100 0.078 0.000 1.076 100 Y CB 4.032 42.511 38.460 0.031 0.000 1.336 100 Y HN 0.214 8.652 8.280 0.262 0.000 0.459 101 K N 3.954 124.193 120.400 -0.268 0.000 2.143 101 K HA 0.714 nan 4.320 nan 0.000 0.272 101 K C -1.269 175.435 176.600 0.173 0.000 1.001 101 K CA -0.621 55.586 56.287 -0.133 0.000 0.915 101 K CB 1.524 33.784 32.500 -0.400 0.000 1.047 101 K HN 0.191 7.888 8.250 -0.922 0.000 0.458 102 F N -0.114 119.906 119.950 0.117 0.000 3.215 102 F HA 0.629 nan 4.527 nan 0.000 0.326 102 F C -2.555 173.406 175.800 0.270 0.000 1.189 102 F CA -2.044 56.090 58.000 0.225 0.000 0.905 102 F CB 1.731 40.816 39.000 0.141 0.000 1.485 102 F HN 0.519 8.767 8.300 -0.086 0.000 0.508 103 I N -1.675 119.050 120.570 0.258 0.000 2.418 103 I HA 0.333 nan 4.170 nan 0.000 0.287 103 I C -1.804 174.288 176.117 -0.041 0.000 1.008 103 I CA -0.804 60.436 61.300 -0.100 0.000 1.104 103 I CB 2.413 40.342 38.000 -0.120 0.000 1.264 103 I HN 0.339 8.901 8.210 0.587 0.000 0.438 104 E N 7.834 127.741 120.200 -0.488 0.000 2.152 104 E HA 0.303 nan 4.350 nan 0.000 0.285 104 E C -1.110 175.305 176.600 -0.307 0.000 1.043 104 E CA -0.947 55.251 56.400 -0.337 0.000 0.839 104 E CB 1.488 30.779 29.700 -0.682 0.000 1.069 104 E HN 0.285 8.123 8.360 -0.869 0.000 0.399 105 V N 6.349 126.271 119.914 0.014 0.000 2.432 105 V HA 0.252 nan 4.120 nan 0.000 0.275 105 V C 0.197 176.349 176.094 0.097 0.000 1.043 105 V CA 0.186 62.482 62.300 -0.006 0.000 0.925 105 V CB -0.065 31.726 31.823 -0.052 0.000 0.985 105 V HN 0.727 9.014 8.190 0.162 0.000 0.466 106 I N -0.379 120.255 120.570 0.107 0.000 4.240 106 I HA 0.484 nan 4.170 nan 0.000 0.331 106 I C -1.603 174.560 176.117 0.076 0.000 1.381 106 I CA -0.765 60.623 61.300 0.146 0.000 1.136 106 I CB 1.576 39.711 38.000 0.224 0.000 1.137 106 I HN -0.335 7.917 8.210 0.070 0.000 0.411 107 D N -0.676 119.733 120.400 0.015 0.000 2.970 107 D HA 0.209 nan 4.640 nan 0.000 0.230 107 D C -1.244 175.015 176.300 -0.068 0.000 1.276 107 D CA -0.402 53.593 54.000 -0.009 0.000 0.910 107 D CB 3.512 44.301 40.800 -0.017 0.000 1.590 107 D HN -0.798 7.502 8.370 -0.026 0.054 0.551 108 T N 0.499 115.042 114.554 -0.018 0.000 3.058 108 T HA 0.392 nan 4.350 nan 0.000 0.278 108 T C 1.637 176.370 174.700 0.056 0.000 0.974 108 T CA -0.599 61.476 62.100 -0.042 0.000 0.893 108 T CB 0.508 69.356 68.868 -0.034 0.000 1.138 108 T HN 0.228 8.488 8.240 0.034 0.000 0.529 109 N N 4.009 122.740 118.700 0.051 0.000 2.089 109 N HA -0.343 nan 4.740 nan 0.000 0.198 109 N C 2.411 177.971 175.510 0.085 0.000 1.017 109 N CA 3.481 56.569 53.050 0.063 0.000 0.880 109 N CB -0.718 37.791 38.487 0.037 0.000 1.042 109 N HN -0.377 8.197 8.380 0.033 -0.175 0.446 110 G N -2.440 106.401 108.800 0.069 0.000 2.559 110 G HA2 -0.171 nan 3.960 nan 0.000 0.216 110 G HA3 -0.171 nan 3.960 nan 0.000 0.216 110 G C 0.707 175.737 174.900 0.217 0.000 1.126 110 G CA 1.128 46.285 45.100 0.094 0.000 0.778 110 G HN 0.252 8.552 8.290 0.030 0.008 0.543 111 F N 1.316 121.278 119.950 0.020 0.000 2.724 111 F HA 0.336 nan 4.527 nan 0.000 0.306 111 F C -1.370 174.526 175.800 0.159 0.000 1.100 111 F CA -2.890 55.158 58.000 0.081 0.000 1.255 111 F CB 2.059 41.057 39.000 -0.002 0.000 1.072 111 F HN 0.128 8.388 8.300 0.242 0.185 0.589 112 E N 0.476 120.784 120.200 0.180 0.000 2.314 112 E HA 0.256 nan 4.350 nan 0.000 0.262 112 E C -1.449 175.199 176.600 0.081 0.000 1.093 112 E CA -1.871 54.580 56.400 0.086 0.000 0.908 112 E CB -1.030 28.724 29.700 0.090 0.000 1.091 112 E HN -0.773 7.704 8.360 0.195 0.000 0.425 113 P HA 0.008 nan 4.420 nan 0.000 0.221 113 P C 0.883 178.147 177.300 -0.061 0.000 1.150 113 P CA 1.107 64.202 63.100 -0.009 0.000 0.800 113 P CB 0.250 31.952 31.700 0.004 0.000 0.787 114 T N 1.253 115.782 114.554 -0.041 0.000 2.594 114 T HA -0.485 nan 4.350 nan 0.000 0.266 114 T C 1.800 176.357 174.700 -0.237 0.000 1.070 114 T CA 4.594 66.644 62.100 -0.082 0.000 1.166 114 T CB -0.464 68.381 68.868 -0.039 0.000 0.862 114 T HN -0.114 8.113 8.240 0.020 0.025 0.436 115 Y N 1.229 121.168 120.300 -0.602 0.000 2.030 115 Y HA -0.454 nan 4.550 nan 0.000 0.274 115 Y C 1.603 177.180 175.900 -0.539 0.000 1.153 115 Y CA 3.486 61.135 58.100 -0.752 0.000 1.115 115 Y CB -0.378 37.725 38.460 -0.594 0.000 0.969 115 Y HN 0.146 8.119 8.280 -0.361 0.090 0.488 116 T N -0.731 113.560 114.554 -0.440 0.000 2.788 116 T HA -0.425 nan 4.350 nan 0.000 0.268 116 T C 0.983 175.457 174.700 -0.376 0.000 1.044 116 T CA 3.184 65.014 62.100 -0.450 0.000 1.139 116 T CB -0.794 67.932 68.868 -0.236 0.000 0.867 116 T HN -0.133 7.983 8.240 -0.208 0.000 0.454 117 A N 0.397 123.054 122.820 -0.272 0.000 2.172 117 A HA -0.131 nan 4.320 nan 0.000 0.216 117 A C 0.126 177.546 177.584 -0.273 0.000 1.154 117 A CA 1.192 53.105 52.037 -0.206 0.000 0.701 117 A CB 0.110 19.046 19.000 -0.108 0.000 0.789 117 A HN 0.086 7.974 8.150 -0.235 0.122 0.465 118 S N -2.782 112.685 115.700 -0.387 0.000 2.687 118 S HA 0.189 nan 4.470 nan 0.000 0.283 118 S C 0.171 174.445 174.600 -0.545 0.000 1.170 118 S CA -0.546 57.408 58.200 -0.410 0.000 1.008 118 S CB 1.958 64.984 63.200 -0.290 0.000 1.026 118 S HN -0.572 7.270 8.310 -0.477 0.182 0.541 119 T N 2.613 116.863 114.554 -0.508 0.000 3.107 119 T HA 0.203 nan 4.350 nan 0.000 0.249 119 T C -0.887 173.405 174.700 -0.679 0.000 1.096 119 T CA 0.370 62.154 62.100 -0.526 0.000 1.012 119 T CB -0.161 68.482 68.868 -0.375 0.000 0.977 119 T HN 0.399 8.405 8.240 -0.390 0.000 0.527 120 F N -0.813 118.613 119.950 -0.872 0.000 2.368 120 F HA 0.460 nan 4.527 nan 0.000 0.315 120 F C -1.223 174.345 175.800 -0.386 0.000 1.145 120 F CA -2.133 55.405 58.000 -0.769 0.000 1.095 120 F CB 1.699 40.248 39.000 -0.752 0.000 1.286 120 F HN -0.864 6.921 8.300 -0.741 0.070 0.530 121 D N -0.895 119.428 120.400 -0.129 0.000 2.514 121 D HA 0.231 nan 4.640 nan 0.000 0.249 121 D C 0.058 176.376 176.300 0.031 0.000 1.036 121 D CA 1.185 55.152 54.000 -0.056 0.000 0.911 121 D CB 2.723 43.450 40.800 -0.122 0.000 1.145 121 D HN 0.571 8.767 8.370 -0.126 0.099 0.495 122 G N -1.962 106.700 108.800 -0.230 0.000 2.846 122 G HA2 0.443 nan 3.960 nan 0.000 0.299 122 G HA3 0.443 nan 3.960 nan 0.000 0.299 122 G C -2.689 171.849 174.900 -0.602 0.000 1.242 122 G CA -0.091 44.459 45.100 -0.916 0.000 0.800 122 G HN -0.770 7.385 8.290 -0.224 0.000 0.538 123 I N -0.911 119.130 120.570 -0.881 0.000 2.619 123 I HA 0.436 nan 4.170 nan 0.000 0.292 123 I C -2.211 173.716 176.117 -0.316 0.000 1.100 123 I CA -0.833 60.195 61.300 -0.454 0.000 1.043 123 I CB 4.563 42.309 38.000 -0.423 0.000 1.239 123 I HN -0.366 6.997 8.210 -1.412 0.000 0.420 124 L N 6.256 127.304 121.223 -0.291 0.000 2.301 124 L HA 0.527 nan 4.340 nan 0.000 0.278 124 L C -0.749 175.999 176.870 -0.203 0.000 1.022 124 L CA -1.831 52.764 54.840 -0.408 0.000 0.854 124 L CB 2.110 43.798 42.059 -0.617 0.000 1.226 124 L HN 0.345 8.337 8.230 -0.216 0.109 0.429 125 G N 3.496 112.245 108.800 -0.085 0.000 2.483 125 G HA2 0.146 nan 3.960 nan 0.000 0.248 125 G HA3 0.146 nan 3.960 nan 0.000 0.248 125 G C -1.340 173.546 174.900 -0.024 0.000 1.248 125 G CA 0.257 45.367 45.100 0.017 0.000 0.838 125 G HN 0.150 8.313 8.290 -0.057 0.094 0.566 126 L N 1.256 122.496 121.223 0.028 0.000 3.439 126 L HA 0.354 nan 4.340 nan 0.000 0.313 126 L C -0.299 176.811 176.870 0.400 0.000 1.292 126 L CA -1.186 53.662 54.840 0.013 0.000 1.020 126 L CB 1.182 42.965 42.059 -0.459 0.000 1.424 126 L HN 0.655 8.941 8.230 0.095 0.000 0.612 127 G N 0.084 109.087 108.800 0.338 0.000 2.508 127 G HA2 0.307 nan 3.960 nan 0.000 0.278 127 G HA3 0.307 nan 3.960 nan 0.000 0.278 127 G C -1.438 173.586 174.900 0.206 0.000 1.389 127 G CA -0.643 44.656 45.100 0.331 0.000 1.050 127 G HN -0.311 8.034 8.290 0.235 0.086 0.522 128 W N -0.982 120.276 121.300 -0.070 0.000 2.283 128 W HA 0.165 nan 4.660 nan 0.000 0.341 128 W C 1.239 177.758 176.519 -0.001 0.000 1.206 128 W CA -0.543 56.789 57.345 -0.022 0.000 1.294 128 W CB 0.777 30.111 29.460 -0.209 0.000 1.154 128 W HN 0.151 8.473 8.180 0.235 0.000 0.613 129 K N 3.611 124.163 120.400 0.254 0.000 2.089 129 K HA -0.481 nan 4.320 nan 0.000 0.210 129 K C 1.624 178.279 176.600 0.092 0.000 1.048 129 K CA 3.536 59.902 56.287 0.131 0.000 0.926 129 K CB -0.272 32.286 32.500 0.096 0.000 0.714 129 K HN 0.527 8.963 8.250 0.310 0.000 0.448 130 D N -1.380 119.076 120.400 0.093 0.000 2.351 130 D HA -0.229 nan 4.640 nan 0.000 0.216 130 D C 1.256 177.550 176.300 -0.012 0.000 0.968 130 D CA 2.591 56.606 54.000 0.026 0.000 0.899 130 D CB -0.454 40.348 40.800 0.002 0.000 0.907 130 D HN 0.026 8.469 8.370 0.152 0.019 0.514 131 L N -2.154 119.063 121.223 -0.009 0.000 2.477 131 L HA 0.122 nan 4.340 nan 0.000 0.220 131 L C -0.609 176.266 176.870 0.008 0.000 1.106 131 L CA -0.152 54.651 54.840 -0.062 0.000 0.851 131 L CB 1.277 43.266 42.059 -0.116 0.000 0.994 131 L HN -0.184 7.884 8.230 0.043 0.188 0.462 132 S N -0.417 115.310 115.700 0.046 0.000 2.481 132 S HA -0.042 nan 4.470 nan 0.000 0.276 132 S C 0.426 175.066 174.600 0.067 0.000 1.247 132 S CA -0.671 57.573 58.200 0.072 0.000 1.053 132 S CB 0.476 63.723 63.200 0.079 0.000 0.925 132 S HN -0.124 8.031 8.310 0.051 0.186 0.491 133 I N 5.518 126.142 120.570 0.090 0.000 2.588 133 I HA -0.190 nan 4.170 nan 0.000 0.283 133 I C 0.893 177.137 176.117 0.211 0.000 1.119 133 I CA 1.455 62.821 61.300 0.110 0.000 1.419 133 I CB 0.143 38.185 38.000 0.071 0.000 1.394 133 I HN 0.605 9.212 8.210 0.093 -0.341 0.562 134 G N 6.407 115.306 108.800 0.165 0.000 2.159 134 G HA2 -0.371 nan 3.960 nan 0.000 0.256 134 G HA3 -0.371 nan 3.960 nan 0.000 0.256 134 G C 0.001 174.849 174.900 -0.087 0.000 0.977 134 G CA 0.215 45.341 45.100 0.044 0.000 0.652 134 G HN 0.637 8.997 8.290 0.116 0.000 0.531 135 S N -3.077 112.612 115.700 -0.019 0.000 3.477 135 S HA -0.525 nan 4.470 nan 0.000 0.357 135 S C -0.352 174.207 174.600 -0.069 0.000 1.083 135 S CA 1.011 59.191 58.200 -0.034 0.000 1.042 135 S CB -1.643 61.531 63.200 -0.044 0.000 0.911 135 S HN -0.332 7.930 8.310 0.025 0.063 0.490 136 V N 1.234 121.104 119.914 -0.074 0.000 2.458 136 V HA -0.211 nan 4.120 nan 0.000 0.287 136 V C 0.860 176.922 176.094 -0.055 0.000 1.009 136 V CA 1.176 63.394 62.300 -0.137 0.000 1.091 136 V CB -0.495 31.254 31.823 -0.124 0.000 0.960 136 V HN -0.736 7.417 8.190 -0.024 0.022 0.476 137 D N 8.849 129.199 120.400 -0.084 0.000 2.339 137 D HA 0.180 nan 4.640 nan 0.000 0.256 137 D C -1.111 175.215 176.300 0.042 0.000 1.214 137 D CA -1.415 52.568 54.000 -0.029 0.000 0.877 137 D CB 0.661 41.431 40.800 -0.049 0.000 1.111 137 D HN 0.288 8.569 8.370 -0.148 0.000 0.478 138 P HA -0.219 nan 4.420 nan 0.000 0.261 138 P C 0.550 177.856 177.300 0.011 0.000 1.140 138 P CA 0.503 63.611 63.100 0.014 0.000 0.757 138 P CB 0.387 31.959 31.700 -0.213 0.000 0.735 139 I N 3.691 124.269 120.570 0.014 0.000 2.118 139 I HA -0.552 nan 4.170 nan 0.000 0.241 139 I C 1.822 177.879 176.117 -0.099 0.000 1.070 139 I CA 3.912 65.126 61.300 -0.143 0.000 1.327 139 I CB -0.259 37.498 38.000 -0.405 0.000 1.034 139 I HN 0.113 8.348 8.210 0.042 0.000 0.405 140 V N -1.034 118.848 119.914 -0.054 0.000 2.392 140 V HA -0.372 nan 4.120 nan 0.000 0.249 140 V C 2.258 178.292 176.094 -0.100 0.000 1.059 140 V CA 3.760 66.079 62.300 0.031 0.000 1.051 140 V CB -1.056 31.002 31.823 0.391 0.000 0.658 140 V HN 0.068 8.244 8.190 -0.022 0.000 0.455 141 V N -0.089 119.629 119.914 -0.326 0.000 2.270 141 V HA -0.400 nan 4.120 nan 0.000 0.245 141 V C 1.859 177.870 176.094 -0.138 0.000 1.043 141 V CA 4.050 66.146 62.300 -0.340 0.000 1.014 141 V CB -0.550 30.959 31.823 -0.524 0.000 0.645 141 V HN -0.818 7.029 8.190 -0.395 0.106 0.447 142 E N -0.528 119.623 120.200 -0.081 0.000 2.033 142 E HA -0.384 nan 4.350 nan 0.000 0.199 142 E C 2.271 178.863 176.600 -0.012 0.000 1.011 142 E CA 3.094 59.486 56.400 -0.013 0.000 0.815 142 E CB -0.322 29.419 29.700 0.069 0.000 0.755 142 E HN -0.045 8.264 8.360 -0.085 0.000 0.451 143 L N -1.957 119.255 121.223 -0.018 0.000 2.051 143 L HA -0.492 nan 4.340 nan 0.000 0.214 143 L C 1.921 178.788 176.870 -0.006 0.000 1.076 143 L CA 3.088 57.920 54.840 -0.013 0.000 0.758 143 L CB -0.477 41.568 42.059 -0.023 0.000 0.890 143 L HN 0.185 8.398 8.230 -0.028 0.000 0.433 144 K N -0.811 119.583 120.400 -0.010 0.000 1.985 144 K HA -0.376 nan 4.320 nan 0.000 0.210 144 K C 2.562 179.161 176.600 -0.000 0.000 1.047 144 K CA 2.890 59.178 56.287 0.001 0.000 0.932 144 K CB -0.354 32.147 32.500 0.002 0.000 0.716 144 K HN -0.479 7.752 8.250 -0.024 0.004 0.439 145 N N -0.315 118.379 118.700 -0.011 0.000 2.430 145 N HA -0.225 nan 4.740 nan 0.000 0.186 145 N C 2.049 177.560 175.510 0.001 0.000 1.032 145 N CA 2.324 55.371 53.050 -0.005 0.000 0.893 145 N CB -0.446 38.033 38.487 -0.013 0.000 0.957 145 N HN -0.127 8.238 8.380 -0.026 0.000 0.442 146 Q N -2.758 117.043 119.800 0.002 0.000 2.222 146 Q HA 0.139 nan 4.340 nan 0.000 0.206 146 Q C -0.797 175.208 176.000 0.008 0.000 0.877 146 Q CA -0.185 55.622 55.803 0.007 0.000 0.958 146 Q CB -0.047 28.697 28.738 0.010 0.000 1.075 146 Q HN -0.205 7.889 8.270 -0.001 0.175 0.483 147 N N -1.964 116.741 118.700 0.008 0.000 2.661 147 N HA -0.388 nan 4.740 nan 0.000 0.249 147 N C -0.001 175.516 175.510 0.011 0.000 1.142 147 N CA 2.234 55.290 53.050 0.011 0.000 0.727 147 N CB -1.963 36.530 38.487 0.010 0.000 1.099 147 N HN 0.548 8.735 8.380 0.007 0.198 0.558 148 K N -3.793 116.613 120.400 0.010 0.000 2.202 148 K HA 0.031 nan 4.320 nan 0.000 0.201 148 K C -0.029 176.578 176.600 0.011 0.000 1.051 148 K CA 0.906 57.199 56.287 0.009 0.000 0.977 148 K CB 1.075 33.579 32.500 0.006 0.000 0.792 148 K HN -0.140 8.063 8.250 0.009 0.052 0.469 149 I N -2.493 118.085 120.570 0.014 0.000 2.607 149 I HA 0.089 nan 4.170 nan 0.000 0.305 149 I C -0.268 175.865 176.117 0.027 0.000 0.995 149 I CA -1.729 59.584 61.300 0.021 0.000 1.148 149 I CB 2.757 40.772 38.000 0.025 0.000 1.323 149 I HN -0.751 7.467 8.210 0.013 0.000 0.461 150 E N 5.844 126.064 120.200 0.032 0.000 2.001 150 E HA -0.241 nan 4.350 nan 0.000 0.195 150 E C -0.289 176.337 176.600 0.043 0.000 1.002 150 E CA 2.255 58.675 56.400 0.034 0.000 0.819 150 E CB 0.351 30.073 29.700 0.036 0.000 0.769 150 E HN 0.398 8.778 8.360 0.033 0.000 0.454 151 N N -2.350 116.383 118.700 0.056 0.000 2.292 151 N HA 0.235 nan 4.740 nan 0.000 0.303 151 N C -1.535 174.027 175.510 0.085 0.000 1.140 151 N CA -0.716 52.374 53.050 0.067 0.000 0.788 151 N CB 2.925 41.455 38.487 0.073 0.000 1.361 151 N HN -0.624 7.792 8.380 0.060 0.000 0.489 152 A N 2.599 125.479 122.820 0.100 0.000 2.807 152 A HA 0.248 nan 4.320 nan 0.000 0.307 152 A C -2.257 175.476 177.584 0.249 0.000 1.532 152 A CA -0.399 51.722 52.037 0.141 0.000 1.215 152 A CB -0.960 18.085 19.000 0.075 0.000 1.127 152 A HN 0.153 8.592 8.150 0.091 -0.234 0.543 153 L N -2.393 118.954 121.223 0.207 0.000 2.643 153 L HA 0.832 nan 4.340 nan 0.000 0.256 153 L C -2.702 174.220 176.870 0.086 0.000 0.931 153 L CA -0.228 54.662 54.840 0.084 0.000 0.895 153 L CB 2.812 44.880 42.059 0.015 0.000 1.430 153 L HN -0.509 7.828 8.230 0.178 0.000 0.419 154 F N -2.744 117.166 119.950 -0.066 0.000 2.507 154 F HA 0.771 nan 4.527 nan 0.000 0.325 154 F C -1.263 174.450 175.800 -0.146 0.000 1.116 154 F CA -2.905 55.016 58.000 -0.131 0.000 0.930 154 F CB 1.938 40.806 39.000 -0.221 0.000 1.146 154 F HN 0.286 8.172 8.300 -0.690 0.000 0.447 155 T N 3.581 118.153 114.554 0.030 0.000 2.847 155 T HA 0.527 nan 4.350 nan 0.000 0.279 155 T C -1.570 173.031 174.700 -0.165 0.000 0.984 155 T CA 0.607 62.658 62.100 -0.081 0.000 0.988 155 T CB 1.443 70.405 68.868 0.155 0.000 1.040 155 T HN 0.736 9.019 8.240 0.071 0.000 0.528 156 F N 1.961 121.824 119.950 -0.146 0.000 2.730 156 F HA 0.231 nan 4.527 nan 0.000 0.335 156 F C -2.175 173.578 175.800 -0.077 0.000 1.212 156 F CA -0.233 57.707 58.000 -0.101 0.000 1.016 156 F CB 3.927 42.902 39.000 -0.042 0.000 1.290 156 F HN 0.069 8.129 8.300 -0.400 0.000 0.495 157 Y N 6.655 126.958 120.300 0.006 0.000 2.863 157 Y HA 0.321 nan 4.550 nan 0.000 0.348 157 Y C -2.092 173.784 175.900 -0.040 0.000 1.028 157 Y CA -2.413 55.679 58.100 -0.013 0.000 1.213 157 Y CB 0.845 39.037 38.460 -0.447 0.000 1.120 157 Y HN 1.033 9.373 8.280 0.099 0.000 0.598 158 L N 6.078 127.116 121.223 -0.309 0.000 2.483 158 L HA -0.024 nan 4.340 nan 0.000 0.276 158 L C -1.692 175.029 176.870 -0.250 0.000 1.213 158 L CA -1.392 53.233 54.840 -0.357 0.000 0.843 158 L CB -0.767 41.071 42.059 -0.367 0.000 1.107 158 L HN 0.255 8.344 8.230 -0.234 0.000 0.487 159 P HA 0.075 nan 4.420 nan 0.000 0.282 159 P C -1.538 175.644 177.300 -0.195 0.000 1.274 159 P CA -0.642 62.403 63.100 -0.092 0.000 0.770 159 P CB 0.384 32.073 31.700 -0.019 0.000 0.867 160 V N 6.198 125.816 119.914 -0.494 0.000 2.339 160 V HA 0.069 nan 4.120 nan 0.000 0.261 160 V C 1.029 176.973 176.094 -0.249 0.000 1.058 160 V CA -0.476 61.596 62.300 -0.380 0.000 0.897 160 V CB -1.029 30.509 31.823 -0.475 0.000 1.052 160 V HN -0.117 7.488 8.190 -0.974 0.000 0.480 161 H N 10.558 129.502 119.070 -0.209 0.000 1.497 161 H HA -0.484 nan 4.556 nan 0.000 0.099 161 H C 0.256 175.499 175.328 -0.143 0.000 1.162 161 H CA 3.819 59.774 56.048 -0.156 0.000 1.883 161 H CB -0.368 29.304 29.762 -0.149 0.000 2.239 161 H HN 0.347 8.867 8.280 -0.020 -0.252 0.955 162 D N -1.761 118.462 120.400 -0.297 0.000 2.262 162 D HA 0.053 nan 4.640 nan 0.000 0.212 162 D C 0.656 176.849 176.300 -0.177 0.000 0.964 162 D CA 1.034 54.833 54.000 -0.335 0.000 0.875 162 D CB -0.058 40.512 40.800 -0.383 0.000 0.996 162 D HN 0.188 8.445 8.370 -0.188 0.000 0.497 163 K N -1.834 118.465 120.400 -0.170 0.000 2.001 163 K HA -0.197 nan 4.320 nan 0.000 0.214 163 K C 0.035 176.642 176.600 0.011 0.000 1.050 163 K CA 2.173 58.409 56.287 -0.085 0.000 0.934 163 K CB 0.649 33.102 32.500 -0.077 0.000 0.718 163 K HN -0.030 8.105 8.250 -0.193 0.000 0.443 164 H N -7.665 111.424 119.070 0.032 0.000 2.987 164 H HA 0.176 nan 4.556 nan 0.000 0.316 164 H C -1.889 173.483 175.328 0.074 0.000 1.380 164 H CA -1.343 54.751 56.048 0.077 0.000 1.160 164 H CB 1.307 31.158 29.762 0.149 0.000 1.865 164 H HN -0.405 7.572 8.280 -0.506 0.000 0.521 165 T N 0.185 114.900 114.554 0.269 0.000 2.753 165 T HA 0.223 nan 4.350 nan 0.000 0.309 165 T C -0.015 174.862 174.700 0.295 0.000 1.043 165 T CA -0.269 61.929 62.100 0.163 0.000 0.964 165 T CB 0.643 69.552 68.868 0.067 0.000 1.206 165 T HN 0.188 8.602 8.240 0.289 0.000 0.528 166 G N -1.163 107.678 108.800 0.068 0.000 2.725 166 G HA2 0.678 nan 3.960 nan 0.000 0.288 166 G HA3 0.678 nan 3.960 nan 0.000 0.288 166 G C -2.858 171.935 174.900 -0.178 0.000 1.399 166 G CA -0.273 44.905 45.100 0.130 0.000 0.859 166 G HN -0.418 7.825 8.290 -0.079 0.000 0.479 167 F N -3.053 116.939 119.950 0.070 0.000 2.643 167 F HA 0.746 nan 4.527 nan 0.000 0.314 167 F C -2.163 173.530 175.800 -0.178 0.000 1.096 167 F CA -0.981 56.979 58.000 -0.067 0.000 0.953 167 F CB 5.602 44.521 39.000 -0.135 0.000 1.345 167 F HN 0.546 8.899 8.300 0.266 0.107 0.468 168 L N 0.816 122.089 121.223 0.084 0.000 2.401 168 L HA 0.494 nan 4.340 nan 0.000 0.263 168 L C -2.082 174.754 176.870 -0.057 0.000 1.004 168 L CA -0.797 53.911 54.840 -0.220 0.000 0.881 168 L CB 2.259 44.105 42.059 -0.354 0.000 1.219 168 L HN 0.106 8.478 8.230 0.265 0.017 0.441 169 T N 7.685 122.235 114.554 -0.007 0.000 2.727 169 T HA 0.180 nan 4.350 nan 0.000 0.298 169 T C -0.848 173.883 174.700 0.052 0.000 0.942 169 T CA 0.058 62.211 62.100 0.088 0.000 0.997 169 T CB -0.350 68.658 68.868 0.232 0.000 0.917 169 T HN 0.131 8.352 8.240 -0.032 0.000 0.487 170 I N 7.459 128.049 120.570 0.034 0.000 2.331 170 I HA 0.172 nan 4.170 nan 0.000 0.292 170 I C -0.181 175.975 176.117 0.066 0.000 0.998 170 I CA -0.829 60.501 61.300 0.050 0.000 1.267 170 I CB 0.527 38.526 38.000 -0.001 0.000 1.386 170 I HN 0.305 8.532 8.210 0.028 0.000 0.476 171 G N 5.491 114.345 108.800 0.091 0.000 2.231 171 G HA2 -0.264 nan 3.960 nan 0.000 0.206 171 G HA3 -0.264 nan 3.960 nan 0.000 0.206 171 G C -1.765 173.183 174.900 0.081 0.000 0.996 171 G CA 0.092 45.238 45.100 0.077 0.000 0.645 171 G HN 0.555 8.917 8.290 0.120 0.000 0.498 172 G N -2.308 106.551 108.800 0.099 0.000 2.579 172 G HA2 0.248 nan 3.960 nan 0.000 0.292 172 G HA3 0.248 nan 3.960 nan 0.000 0.292 172 G C -2.156 172.846 174.900 0.169 0.000 1.484 172 G CA -0.259 44.908 45.100 0.111 0.000 0.813 172 G HN -0.968 7.387 8.290 0.109 0.000 0.515 173 I N 1.262 121.946 120.570 0.190 0.000 2.260 173 I HA -0.138 nan 4.170 nan 0.000 0.297 173 I C -0.574 175.712 176.117 0.281 0.000 1.143 173 I CA -0.186 61.298 61.300 0.307 0.000 1.271 173 I CB -0.309 37.866 38.000 0.291 0.000 1.461 173 I HN 0.306 8.609 8.210 0.154 0.000 0.530 174 E N 7.753 128.128 120.200 0.293 0.000 2.299 174 E HA -0.118 nan 4.350 nan 0.000 0.272 174 E C 0.192 176.760 176.600 -0.053 0.000 1.043 174 E CA 0.066 56.487 56.400 0.036 0.000 0.895 174 E CB 0.751 30.380 29.700 -0.119 0.000 1.011 174 E HN -0.164 8.458 8.360 0.436 0.000 0.432 175 E N 6.844 126.935 120.200 -0.182 0.000 2.418 175 E HA -0.262 nan 4.350 nan 0.000 0.197 175 E C 1.467 177.643 176.600 -0.707 0.000 1.026 175 E CA 2.495 58.622 56.400 -0.454 0.000 0.862 175 E CB 0.130 29.623 29.700 -0.345 0.000 0.799 175 E HN 0.638 8.909 8.360 -0.148 0.000 0.518 176 R N -3.364 116.745 120.500 -0.651 0.000 2.193 176 R HA -0.164 nan 4.340 nan 0.000 0.213 176 R C 0.970 176.878 176.300 -0.653 0.000 1.055 176 R CA 1.859 57.562 56.100 -0.662 0.000 0.995 176 R CB -0.674 29.192 30.300 -0.724 0.000 0.893 176 R HN -0.093 7.734 8.270 -0.641 0.059 0.459 177 F N -3.628 115.995 119.950 -0.544 0.000 2.802 177 F HA -0.066 nan 4.527 nan 0.000 0.300 177 F C -0.735 174.879 175.800 -0.310 0.000 1.168 177 F CA 0.433 58.054 58.000 -0.632 0.000 1.433 177 F CB 0.043 38.696 39.000 -0.578 0.000 1.115 177 F HN -0.722 7.104 8.300 -0.717 0.043 0.582 178 Y N -6.346 113.741 120.300 -0.356 0.000 2.725 178 Y HA 0.384 nan 4.550 nan 0.000 0.333 178 Y C -2.280 173.540 175.900 -0.132 0.000 1.242 178 Y CA -2.189 55.791 58.100 -0.200 0.000 1.059 178 Y CB 2.475 40.763 38.460 -0.287 0.000 1.306 178 Y HN -0.814 7.075 8.280 -0.553 0.059 0.454 179 E N -1.850 118.424 120.200 0.123 0.000 2.393 179 E HA 0.264 nan 4.350 nan 0.000 0.273 179 E C -1.067 175.637 176.600 0.173 0.000 0.918 179 E CA -1.209 55.205 56.400 0.023 0.000 0.773 179 E CB 3.710 33.414 29.700 0.006 0.000 1.275 179 E HN 0.610 9.140 8.360 0.283 0.000 0.451 180 G N -0.700 108.163 108.800 0.105 0.000 2.782 180 G HA2 -0.289 nan 3.960 nan 0.000 0.228 180 G HA3 -0.289 nan 3.960 nan 0.000 0.228 180 G C -2.659 172.361 174.900 0.200 0.000 1.372 180 G CA -0.705 44.475 45.100 0.133 0.000 0.862 180 G HN 0.058 8.365 8.290 0.029 0.000 0.547 181 P HA 0.015 nan 4.420 nan 0.000 0.275 181 P C -1.481 175.900 177.300 0.135 0.000 1.227 181 P CA -0.385 62.808 63.100 0.155 0.000 0.781 181 P CB 0.799 32.567 31.700 0.114 0.000 0.906 182 L N 2.465 123.747 121.223 0.099 0.000 2.276 182 L HA 0.137 nan 4.340 nan 0.000 0.286 182 L C -0.391 176.430 176.870 -0.083 0.000 1.061 182 L CA -0.562 54.229 54.840 -0.081 0.000 0.807 182 L CB 1.282 43.256 42.059 -0.140 0.000 1.177 182 L HN -0.017 8.306 8.230 0.154 0.000 0.429 183 T N 9.014 123.481 114.554 -0.145 0.000 2.824 183 T HA 0.381 nan 4.350 nan 0.000 0.280 183 T C -1.514 173.059 174.700 -0.211 0.000 0.995 183 T CA -0.611 61.463 62.100 -0.043 0.000 1.009 183 T CB 1.370 70.320 68.868 0.136 0.000 0.955 183 T HN 0.524 8.536 8.240 -0.180 0.120 0.452 184 Y N 2.846 123.158 120.300 0.020 0.000 2.420 184 Y HA 0.395 nan 4.550 nan 0.000 0.334 184 Y C -0.671 175.237 175.900 0.014 0.000 1.094 184 Y CA -1.081 57.015 58.100 -0.007 0.000 1.126 184 Y CB 2.065 40.527 38.460 0.004 0.000 1.217 184 Y HN 0.296 8.708 8.280 0.219 0.000 0.462 185 E N 2.392 122.694 120.200 0.170 0.000 2.265 185 E HA 0.243 nan 4.350 nan 0.000 0.262 185 E C -1.353 175.318 176.600 0.118 0.000 0.889 185 E CA -1.499 54.965 56.400 0.106 0.000 0.789 185 E CB 2.929 32.654 29.700 0.042 0.000 1.221 185 E HN 0.377 8.842 8.360 0.176 0.000 0.414 186 K N 3.420 123.880 120.400 0.100 0.000 2.336 186 K HA 0.090 nan 4.320 nan 0.000 0.262 186 K C -0.084 176.554 176.600 0.064 0.000 0.992 186 K CA 0.437 56.780 56.287 0.094 0.000 0.927 186 K CB 0.419 32.950 32.500 0.052 0.000 0.956 186 K HN 0.412 8.713 8.250 0.084 0.000 0.495 187 L N -0.079 121.183 121.223 0.066 0.000 2.479 187 L HA -0.030 nan 4.340 nan 0.000 0.248 187 L C 0.636 177.473 176.870 -0.056 0.000 1.205 187 L CA 0.695 55.535 54.840 -0.000 0.000 0.817 187 L CB 0.392 42.408 42.059 -0.072 0.000 1.162 187 L HN -0.115 8.178 8.230 0.104 0.000 0.486 188 N N 0.635 119.257 118.700 -0.130 0.000 2.333 188 N HA 0.068 nan 4.740 nan 0.000 0.183 188 N C -0.541 174.944 175.510 -0.041 0.000 1.030 188 N CA 1.886 54.818 53.050 -0.197 0.000 0.867 188 N CB 1.436 39.660 38.487 -0.439 0.000 1.027 188 N HN 0.453 8.745 8.380 -0.147 0.000 0.435 189 H N -3.653 115.324 119.070 -0.155 0.000 2.960 189 H HA 0.260 nan 4.556 nan 0.000 0.338 189 H C -1.146 173.919 175.328 -0.438 0.000 1.261 189 H CA -1.816 54.099 56.048 -0.222 0.000 1.136 189 H CB 2.297 31.971 29.762 -0.148 0.000 1.875 189 H HN -0.413 7.711 8.280 -0.259 0.000 0.550 190 D N 1.612 121.762 120.400 -0.417 0.000 2.943 190 D HA 0.160 nan 4.640 nan 0.000 0.249 190 D C -1.391 174.593 176.300 -0.525 0.000 1.231 190 D CA 0.321 53.705 54.000 -1.028 0.000 0.979 190 D CB -1.622 38.638 40.800 -0.901 0.000 1.053 190 D HN 0.397 8.624 8.370 -0.238 0.000 0.504 191 L N -0.645 120.353 121.223 -0.374 0.000 3.405 191 L HA 0.283 nan 4.340 nan 0.000 0.176 191 L C -1.746 174.976 176.870 -0.247 0.000 1.340 191 L CA 0.022 54.716 54.840 -0.243 0.000 0.975 191 L CB 2.160 44.108 42.059 -0.184 0.000 1.509 191 L HN -0.726 7.311 8.230 -0.401 -0.048 0.646 192 Y N -4.269 116.025 120.300 -0.010 0.000 2.458 192 Y HA 0.167 nan 4.550 nan 0.000 0.322 192 Y C 1.034 176.940 175.900 0.009 0.000 1.259 192 Y CA -0.952 57.191 58.100 0.072 0.000 1.302 192 Y CB 0.960 39.477 38.460 0.095 0.000 1.314 192 Y HN -0.408 8.223 8.280 0.029 -0.334 0.509 193 W N 0.831 122.390 121.300 0.433 0.000 1.836 193 W HA 0.022 nan 4.660 nan 0.000 0.449 193 W C -1.250 175.365 176.519 0.160 0.000 0.787 193 W CA -0.558 57.002 57.345 0.359 0.000 1.729 193 W CB -1.746 28.021 29.460 0.512 0.000 1.802 193 W HN 0.787 9.370 8.180 0.672 0.000 0.257 194 Q N 1.002 120.909 119.800 0.179 0.000 2.293 194 Q HA 0.769 nan 4.340 nan 0.000 0.261 194 Q C -1.667 174.307 176.000 -0.044 0.000 0.960 194 Q CA -1.711 54.103 55.803 0.019 0.000 0.882 194 Q CB 2.140 30.851 28.738 -0.044 0.000 1.275 194 Q HN 0.170 8.469 8.270 0.097 0.029 0.445 195 I N -3.985 116.535 120.570 -0.084 0.000 2.608 195 I HA 0.721 nan 4.170 nan 0.000 0.295 195 I C -1.208 174.843 176.117 -0.109 0.000 1.049 195 I CA -2.217 59.033 61.300 -0.082 0.000 1.063 195 I CB 3.419 41.378 38.000 -0.068 0.000 1.248 195 I HN 0.675 8.714 8.210 -0.118 0.100 0.424 196 T N 7.153 121.659 114.554 -0.080 0.000 2.723 196 T HA 0.271 nan 4.350 nan 0.000 0.297 196 T C -0.557 174.106 174.700 -0.061 0.000 0.925 196 T CA 0.797 62.855 62.100 -0.071 0.000 1.030 196 T CB -1.238 67.602 68.868 -0.047 0.000 0.905 196 T HN 0.022 8.262 8.240 -0.061 -0.037 0.502 197 L N 5.977 127.153 121.223 -0.079 0.000 2.256 197 L HA 0.642 nan 4.340 nan 0.000 0.261 197 L C -1.892 174.930 176.870 -0.079 0.000 1.022 197 L CA -1.724 53.076 54.840 -0.066 0.000 0.828 197 L CB 4.295 46.315 42.059 -0.064 0.000 1.374 197 L HN 0.579 8.750 8.230 -0.098 0.000 0.436 198 D N -0.143 120.188 120.400 -0.115 0.000 2.427 198 D HA 0.326 nan 4.640 nan 0.000 0.226 198 D C -1.235 174.826 176.300 -0.398 0.000 1.076 198 D CA -0.496 53.382 54.000 -0.204 0.000 0.849 198 D CB 1.071 41.740 40.800 -0.219 0.000 1.052 198 D HN -0.290 8.015 8.370 -0.109 0.000 0.515 199 A N 4.498 127.127 122.820 -0.317 0.000 2.366 199 A HA 0.542 nan 4.320 nan 0.000 0.272 199 A C -1.575 175.931 177.584 -0.129 0.000 1.135 199 A CA -0.416 51.352 52.037 -0.447 0.000 0.804 199 A CB 0.960 19.508 19.000 -0.754 0.000 1.064 199 A HN 0.571 8.609 8.150 -0.188 0.000 0.499 200 H N 1.837 120.796 119.070 -0.186 0.000 2.930 200 H HA 0.515 nan 4.556 nan 0.000 0.371 200 H C -1.387 173.864 175.328 -0.129 0.000 1.169 200 H CA -0.987 55.014 56.048 -0.078 0.000 1.157 200 H CB 3.941 33.645 29.762 -0.098 0.000 1.789 200 H HN 0.354 8.349 8.280 -0.474 0.000 0.547 201 V N 0.794 120.732 119.914 0.040 0.000 3.264 201 V HA 0.144 nan 4.120 nan 0.000 0.217 201 V C -0.454 175.595 176.094 -0.075 0.000 1.236 201 V CA 0.988 63.227 62.300 -0.101 0.000 1.287 201 V CB 1.560 33.303 31.823 -0.133 0.000 1.241 201 V HN -0.139 8.083 8.190 0.054 0.000 0.518 202 G N -2.128 106.617 108.800 -0.092 0.000 2.506 202 G HA2 0.131 nan 3.960 nan 0.000 0.188 202 G HA3 0.131 nan 3.960 nan 0.000 0.188 202 G C -0.781 174.050 174.900 -0.114 0.000 1.780 202 G CA 0.824 45.871 45.100 -0.089 0.000 0.727 202 G HN -0.419 7.804 8.290 -0.113 0.000 0.784 203 N N 0.316 118.942 118.700 -0.124 0.000 2.325 203 N HA 0.119 nan 4.740 nan 0.000 0.182 203 N C -0.587 174.833 175.510 -0.150 0.000 1.088 203 N CA -0.296 52.676 53.050 -0.130 0.000 0.879 203 N CB 1.003 39.425 38.487 -0.108 0.000 0.983 203 N HN -0.035 8.271 8.380 -0.123 0.000 0.471 204 I N 2.427 122.879 120.570 -0.196 0.000 2.483 204 I HA -0.196 nan 4.170 nan 0.000 0.291 204 I C -1.527 174.497 176.117 -0.155 0.000 1.112 204 I CA 0.795 61.909 61.300 -0.309 0.000 1.350 204 I CB -0.584 37.050 38.000 -0.611 0.000 1.419 204 I HN -0.378 7.667 8.210 -0.190 0.050 0.523 205 M N 7.083 126.656 119.600 -0.044 0.000 2.253 205 M HA 0.490 nan 4.480 nan 0.000 0.314 205 M C -1.313 175.117 176.300 0.218 0.000 1.019 205 M CA -3.131 52.264 55.300 0.159 0.000 0.932 205 M CB 1.061 33.708 32.600 0.078 0.000 1.606 205 M HN 0.064 8.303 8.290 -0.085 0.000 0.430 206 L N 7.151 128.589 121.223 0.357 0.000 2.417 206 L HA 0.420 nan 4.340 nan 0.000 0.259 206 L C -1.973 175.009 176.870 0.187 0.000 1.023 206 L CA -1.161 53.880 54.840 0.335 0.000 0.901 206 L CB 1.715 44.141 42.059 0.612 0.000 1.227 206 L HN 0.840 9.202 8.230 0.407 0.111 0.454 207 E N 4.278 124.561 120.200 0.139 0.000 2.410 207 E HA -0.071 nan 4.350 nan 0.000 0.255 207 E C -0.699 175.933 176.600 0.055 0.000 1.194 207 E CA 0.569 57.017 56.400 0.080 0.000 0.955 207 E CB 0.421 30.169 29.700 0.079 0.000 0.988 207 E HN 0.210 8.656 8.360 0.144 0.000 0.461 208 K N -3.184 117.229 120.400 0.021 0.000 3.213 208 K HA -0.433 nan 4.320 nan 0.000 0.266 208 K C -0.883 175.726 176.600 0.015 0.000 0.911 208 K CA 0.558 56.852 56.287 0.010 0.000 0.684 208 K CB -2.296 30.216 32.500 0.019 0.000 1.402 208 K HN -0.002 8.541 8.250 0.010 -0.287 0.465 209 A N -2.329 120.495 122.820 0.006 0.000 2.409 209 A HA 0.099 nan 4.320 nan 0.000 0.262 209 A C -0.793 176.780 177.584 -0.018 0.000 1.113 209 A CA -0.584 51.474 52.037 0.034 0.000 0.790 209 A CB 1.171 20.192 19.000 0.034 0.000 1.046 209 A HN 0.229 8.353 8.150 -0.018 0.016 0.496 210 N N 2.760 121.449 118.700 -0.018 0.000 2.452 210 N HA -0.043 nan 4.740 nan 0.000 0.266 210 N C -1.612 173.824 175.510 -0.123 0.000 1.209 210 N CA -0.087 52.903 53.050 -0.100 0.000 0.929 210 N CB 0.742 39.149 38.487 -0.132 0.000 1.063 210 N HN -0.250 8.142 8.380 0.019 0.000 0.472 211 C N 6.884 126.077 119.300 -0.177 0.000 2.316 211 C HA 0.508 nan 4.460 nan 0.000 0.324 211 C C -0.753 174.086 174.990 -0.252 0.000 1.226 211 C CA -1.118 57.753 59.018 -0.245 0.000 1.450 211 C CB 1.365 28.881 27.740 -0.373 0.000 2.123 211 C HN 0.591 8.615 8.230 -0.170 0.104 0.454 212 I N 6.651 127.059 120.570 -0.270 0.000 2.301 212 I HA 0.225 nan 4.170 nan 0.000 0.292 212 I C -1.028 174.998 176.117 -0.152 0.000 1.046 212 I CA -0.178 61.010 61.300 -0.187 0.000 1.282 212 I CB 0.947 38.775 38.000 -0.288 0.000 1.409 212 I HN 0.923 8.952 8.210 -0.301 0.000 0.484 213 V N 9.610 129.497 119.914 -0.044 0.000 2.364 213 V HA -0.146 nan 4.120 nan 0.000 0.252 213 V C -1.358 174.826 176.094 0.151 0.000 1.075 213 V CA 0.347 62.634 62.300 -0.021 0.000 1.033 213 V CB -1.791 30.053 31.823 0.034 0.000 1.116 213 V HN 0.256 8.473 8.190 0.044 0.000 0.488 214 D N 8.673 129.101 120.400 0.046 0.000 2.460 214 D HA 0.378 nan 4.640 nan 0.000 0.232 214 D C 0.788 177.104 176.300 0.028 0.000 1.079 214 D CA -1.316 52.726 54.000 0.070 0.000 0.864 214 D CB 1.710 42.531 40.800 0.035 0.000 1.048 214 D HN 0.231 8.468 8.370 -0.041 0.108 0.523 215 S N 6.922 122.613 115.700 -0.015 0.000 2.453 215 S HA -0.064 nan 4.470 nan 0.000 0.231 215 S C 1.321 175.882 174.600 -0.066 0.000 1.005 215 S CA 2.491 60.647 58.200 -0.074 0.000 0.949 215 S CB 0.228 63.210 63.200 -0.364 0.000 0.774 215 S HN 0.851 9.155 8.310 -0.010 0.000 0.510 216 G N 1.633 110.389 108.800 -0.073 0.000 3.262 216 G HA2 0.115 nan 3.960 nan 0.000 0.228 216 G HA3 0.115 nan 3.960 nan 0.000 0.228 216 G C -1.222 173.640 174.900 -0.064 0.000 1.197 216 G CA -0.154 44.874 45.100 -0.121 0.000 0.819 216 G HN -0.619 7.791 8.290 -0.025 -0.135 0.531 217 T N 3.201 117.742 114.554 -0.021 0.000 2.809 217 T HA 0.371 nan 4.350 nan 0.000 0.284 217 T C -0.254 174.457 174.700 0.018 0.000 0.992 217 T CA -0.535 61.574 62.100 0.015 0.000 0.957 217 T CB 1.816 70.703 68.868 0.033 0.000 0.942 217 T HN -0.748 7.400 8.240 -0.016 0.083 0.439 218 S N 6.084 121.799 115.700 0.026 0.000 2.453 218 S HA -0.183 nan 4.470 nan 0.000 0.231 218 S C -0.716 173.919 174.600 0.058 0.000 1.005 218 S CA 2.104 60.325 58.200 0.034 0.000 0.949 218 S CB 0.371 63.589 63.200 0.031 0.000 0.774 218 S HN 0.450 8.781 8.310 0.034 0.000 0.510 219 A N -0.769 122.089 122.820 0.064 0.000 2.326 219 A HA 0.368 nan 4.320 nan 0.000 0.303 219 A C -1.582 176.031 177.584 0.048 0.000 1.164 219 A CA -1.569 50.514 52.037 0.076 0.000 0.929 219 A CB 2.266 21.323 19.000 0.095 0.000 1.363 219 A HN -0.866 7.293 8.150 0.062 0.028 0.498 220 I N -1.635 118.951 120.570 0.027 0.000 2.347 220 I HA 0.217 nan 4.170 nan 0.000 0.283 220 I C -0.681 175.413 176.117 -0.037 0.000 1.058 220 I CA -2.241 59.022 61.300 -0.063 0.000 1.202 220 I CB -1.138 36.727 38.000 -0.225 0.000 1.386 220 I HN -0.125 8.117 8.210 0.053 0.000 0.475 221 T N 9.793 124.328 114.554 -0.032 0.000 2.870 221 T HA 0.205 nan 4.350 nan 0.000 0.300 221 T C -1.538 173.054 174.700 -0.180 0.000 0.989 221 T CA 1.194 63.273 62.100 -0.036 0.000 1.139 221 T CB 0.413 69.291 68.868 0.015 0.000 0.920 221 T HN 0.146 8.363 8.240 -0.039 0.000 0.537 222 V N 5.964 125.730 119.914 -0.245 0.000 2.876 222 V HA 0.617 nan 4.120 nan 0.000 0.312 222 V C -2.812 173.027 176.094 -0.426 0.000 1.085 222 V CA -3.864 58.051 62.300 -0.643 0.000 0.945 222 V CB 4.437 36.074 31.823 -0.309 0.000 1.017 222 V HN 0.960 9.085 8.190 -0.108 0.000 0.428 223 P HA 0.106 nan 4.420 nan 0.000 0.267 223 P C 0.656 177.956 177.300 -0.001 0.000 1.205 223 P CA 0.165 63.173 63.100 -0.154 0.000 0.765 223 P CB 0.209 31.854 31.700 -0.091 0.000 0.828 224 T N 6.070 120.637 114.554 0.022 0.000 2.714 224 T HA -0.465 nan 4.350 nan 0.000 0.268 224 T C 1.742 176.480 174.700 0.063 0.000 1.036 224 T CA 5.296 67.421 62.100 0.043 0.000 1.148 224 T CB -0.417 68.469 68.868 0.029 0.000 0.856 224 T HN 0.211 8.626 8.240 0.016 -0.166 0.462 225 D N 0.730 121.176 120.400 0.075 0.000 2.097 225 D HA -0.321 nan 4.640 nan 0.000 0.197 225 D C 1.377 177.732 176.300 0.092 0.000 0.984 225 D CA 2.921 56.963 54.000 0.069 0.000 0.826 225 D CB -0.425 40.416 40.800 0.068 0.000 0.973 225 D HN -0.235 8.161 8.370 0.073 0.018 0.460 226 F N 0.976 120.918 119.950 -0.013 0.000 2.095 226 F HA -0.331 nan 4.527 nan 0.000 0.298 226 F C 1.417 177.203 175.800 -0.024 0.000 1.104 226 F CA 3.126 61.127 58.000 0.002 0.000 1.232 226 F CB 0.155 39.165 39.000 0.018 0.000 0.987 226 F HN -0.629 7.758 8.300 0.268 0.075 0.475 227 L N -1.533 119.851 121.223 0.268 0.000 2.127 227 L HA -0.414 nan 4.340 nan 0.000 0.211 227 L C 1.406 178.285 176.870 0.016 0.000 1.089 227 L CA 3.615 58.535 54.840 0.132 0.000 0.757 227 L CB -0.512 41.589 42.059 0.070 0.000 0.899 227 L HN 0.144 8.512 8.230 0.230 0.000 0.434 228 N N -2.909 115.799 118.700 0.013 0.000 2.250 228 N HA -0.281 nan 4.740 nan 0.000 0.181 228 N C 1.974 177.448 175.510 -0.060 0.000 1.017 228 N CA 3.124 56.160 53.050 -0.024 0.000 0.866 228 N CB -0.320 38.165 38.487 -0.004 0.000 0.985 228 N HN -0.779 7.508 8.380 0.046 0.121 0.429 229 K N 0.510 120.856 120.400 -0.090 0.000 2.097 229 K HA -0.231 nan 4.320 nan 0.000 0.205 229 K C 3.103 179.605 176.600 -0.164 0.000 1.050 229 K CA 3.089 59.287 56.287 -0.148 0.000 0.938 229 K CB 0.191 32.549 32.500 -0.236 0.000 0.718 229 K HN -0.103 8.017 8.250 -0.070 0.088 0.442 230 M N -2.348 117.152 119.600 -0.167 0.000 2.394 230 M HA -0.156 nan 4.480 nan 0.000 0.264 230 M C 1.772 178.008 176.300 -0.107 0.000 1.073 230 M CA 3.204 58.419 55.300 -0.142 0.000 1.111 230 M CB -0.140 32.395 32.600 -0.108 0.000 1.401 230 M HN -0.104 8.097 8.290 -0.147 0.000 0.448 231 L N -1.348 119.811 121.223 -0.106 0.000 2.465 231 L HA -0.253 nan 4.340 nan 0.000 0.224 231 L C 1.904 178.733 176.870 -0.069 0.000 1.145 231 L CA 1.661 56.435 54.840 -0.109 0.000 0.834 231 L CB -1.054 40.922 42.059 -0.138 0.000 0.944 231 L HN -0.460 7.565 8.230 -0.101 0.145 0.451 232 Q N -2.149 117.610 119.800 -0.067 0.000 2.170 232 Q HA -0.214 nan 4.340 nan 0.000 0.203 232 Q C 0.938 176.912 176.000 -0.043 0.000 0.976 232 Q CA 2.267 58.040 55.803 -0.051 0.000 0.858 232 Q CB 0.066 28.769 28.738 -0.059 0.000 0.907 232 Q HN -0.505 7.545 8.270 -0.083 0.171 0.433 233 N N -1.258 117.411 118.700 -0.051 0.000 3.040 233 N HA 0.132 nan 4.740 nan 0.000 0.305 233 N C -1.477 174.015 175.510 -0.030 0.000 1.611 233 N CA -0.369 52.658 53.050 -0.039 0.000 1.049 233 N CB 0.008 38.467 38.487 -0.046 0.000 1.342 233 N HN -0.475 7.849 8.380 -0.066 0.016 0.497 234 L N -0.115 121.095 121.223 -0.022 0.000 2.556 234 L HA 0.142 nan 4.340 nan 0.000 0.257 234 L C -1.735 175.139 176.870 0.007 0.000 0.955 234 L CA 0.216 55.050 54.840 -0.010 0.000 0.850 234 L CB 3.616 45.656 42.059 -0.032 0.000 1.398 234 L HN -0.585 7.586 8.230 -0.021 0.047 0.412 235 D N 5.597 126.012 120.400 0.025 0.000 2.460 235 D HA 0.231 nan 4.640 nan 0.000 0.268 235 D C -1.328 175.008 176.300 0.061 0.000 1.153 235 D CA 0.208 54.231 54.000 0.039 0.000 0.929 235 D CB 0.155 40.975 40.800 0.034 0.000 1.015 235 D HN 0.368 8.755 8.370 0.027 0.000 0.502 236 V N -4.250 115.715 119.914 0.085 0.000 2.864 236 V HA 0.787 nan 4.120 nan 0.000 0.314 236 V C -1.301 174.898 176.094 0.175 0.000 1.073 236 V CA -3.020 59.362 62.300 0.137 0.000 0.956 236 V CB 2.609 34.533 31.823 0.169 0.000 1.023 236 V HN -0.301 7.935 8.190 0.077 0.000 0.435 237 I N 2.781 123.451 120.570 0.166 0.000 2.342 237 I HA 0.224 nan 4.170 nan 0.000 0.291 237 I C -0.952 175.243 176.117 0.130 0.000 1.010 237 I CA -0.362 61.016 61.300 0.129 0.000 1.308 237 I CB 1.482 39.535 38.000 0.090 0.000 1.400 237 I HN 0.869 9.071 8.210 0.157 0.102 0.488 238 K N 7.317 127.757 120.400 0.067 0.000 2.205 238 K HA 0.214 nan 4.320 nan 0.000 0.279 238 K C -0.951 175.609 176.600 -0.067 0.000 1.027 238 K CA -0.669 55.556 56.287 -0.103 0.000 0.932 238 K CB 1.023 33.438 32.500 -0.142 0.000 1.032 238 K HN 0.060 8.355 8.250 0.076 0.000 0.466 239 V N 7.524 127.380 119.914 -0.096 0.000 2.555 239 V HA 0.168 nan 4.120 nan 0.000 0.286 239 V C -1.432 174.661 176.094 -0.001 0.000 1.044 239 V CA -2.413 59.890 62.300 0.005 0.000 1.026 239 V CB -0.110 31.766 31.823 0.089 0.000 0.981 239 V HN 0.211 8.274 8.190 -0.212 0.000 0.480 240 P HA -0.049 nan 4.420 nan 0.000 0.257 240 P C -0.819 176.633 177.300 0.254 0.000 1.189 240 P CA 1.749 64.938 63.100 0.148 0.000 0.780 240 P CB -0.015 31.769 31.700 0.140 0.000 0.772 241 F N -3.894 116.009 119.950 -0.079 0.000 2.825 241 F HA -0.375 nan 4.527 nan 0.000 0.358 241 F C -1.076 174.633 175.800 -0.151 0.000 0.639 241 F CA 1.384 59.329 58.000 -0.092 0.000 1.153 241 F CB -1.099 37.869 39.000 -0.054 0.000 1.610 241 F HN 0.194 8.536 8.300 0.070 0.000 0.305 242 L N -0.599 120.562 121.223 -0.102 0.000 2.334 242 L HA 0.448 nan 4.340 nan 0.000 0.276 242 L C -0.777 175.725 176.870 -0.613 0.000 1.014 242 L CA -2.821 51.799 54.840 -0.368 0.000 0.815 242 L CB 1.906 43.843 42.059 -0.204 0.000 1.268 242 L HN -0.579 7.539 8.230 -0.075 0.067 0.428 243 P HA 0.063 nan 4.420 nan 0.000 0.246 243 P C -1.773 175.179 177.300 -0.580 0.000 1.686 243 P CA -0.215 62.528 63.100 -0.594 0.000 0.867 243 P CB -1.459 30.015 31.700 -0.377 0.000 1.733 244 F N -0.652 119.099 119.950 -0.332 0.000 2.538 244 F HA 0.223 nan 4.527 nan 0.000 0.325 244 F C -1.594 173.891 175.800 -0.524 0.000 1.066 244 F CA -1.918 55.961 58.000 -0.202 0.000 0.946 244 F CB 2.969 41.937 39.000 -0.055 0.000 1.199 244 F HN -0.357 7.458 8.300 -0.637 0.103 0.473 245 Y N -1.845 118.611 120.300 0.259 0.000 2.442 245 Y HA 0.508 nan 4.550 nan 0.000 0.344 245 Y C -1.524 174.453 175.900 0.127 0.000 0.976 245 Y CA -1.565 56.629 58.100 0.155 0.000 1.040 245 Y CB 2.850 41.383 38.460 0.122 0.000 1.228 245 Y HN -0.105 8.494 8.280 0.530 0.000 0.451 246 V N 3.132 123.181 119.914 0.225 0.000 2.472 246 V HA 0.615 nan 4.120 nan 0.000 0.290 246 V C -1.276 174.900 176.094 0.138 0.000 1.037 246 V CA -0.689 61.698 62.300 0.145 0.000 0.908 246 V CB 0.891 32.774 31.823 0.099 0.000 0.985 246 V HN 1.025 9.225 8.190 0.210 0.116 0.454 247 T N 7.106 121.721 114.554 0.102 0.000 2.916 247 T HA 0.467 nan 4.350 nan 0.000 0.305 247 T C -1.716 173.012 174.700 0.047 0.000 1.119 247 T CA -0.693 61.457 62.100 0.083 0.000 1.008 247 T CB 3.305 72.229 68.868 0.093 0.000 1.129 247 T HN 0.675 8.965 8.240 0.083 0.000 0.480 248 L N 1.394 122.643 121.223 0.043 0.000 2.462 248 L HA 0.118 nan 4.340 nan 0.000 0.272 248 L C 1.465 178.344 176.870 0.016 0.000 1.166 248 L CA 0.323 55.181 54.840 0.030 0.000 0.880 248 L CB 1.216 43.294 42.059 0.033 0.000 1.142 248 L HN 0.351 8.611 8.230 0.050 0.000 0.473 249 c N 8.637 127.234 118.600 -0.005 0.000 2.411 249 c HA -0.371 nan 4.570 nan 0.000 0.279 249 c C 0.922 175.007 174.090 -0.007 0.000 1.288 249 c CA 2.277 58.581 56.329 -0.042 0.000 1.764 249 c CB -1.705 40.770 42.510 -0.058 0.000 1.974 249 c HN 1.250 9.375 8.230 0.003 0.106 0.498 250 N N -1.588 117.122 118.700 0.017 0.000 2.467 250 N HA -0.117 nan 4.740 nan 0.000 0.184 250 N C -0.231 175.292 175.510 0.021 0.000 1.106 250 N CA -0.721 52.340 53.050 0.019 0.000 0.892 250 N CB -0.527 37.973 38.487 0.022 0.000 0.969 250 N HN -0.054 8.305 8.380 0.023 0.035 0.454 251 N N 1.939 120.654 118.700 0.026 0.000 2.256 251 N HA -0.213 nan 4.740 nan 0.000 0.277 251 N C 0.734 176.265 175.510 0.035 0.000 1.362 251 N CA 1.289 54.359 53.050 0.033 0.000 0.861 251 N CB 0.513 39.025 38.487 0.042 0.000 1.136 251 N HN -0.346 7.864 8.380 0.024 0.184 0.492 252 S N 6.634 122.352 115.700 0.030 0.000 2.607 252 S HA -0.080 nan 4.470 nan 0.000 0.224 252 S C 0.037 174.657 174.600 0.034 0.000 0.969 252 S CA 1.421 59.640 58.200 0.031 0.000 0.927 252 S CB 0.049 63.263 63.200 0.024 0.000 0.772 252 S HN 0.382 8.707 8.310 0.026 0.000 0.533 253 K N -0.423 119.997 120.400 0.034 0.000 2.404 253 K HA 0.027 nan 4.320 nan 0.000 0.194 253 K C -0.857 175.768 176.600 0.043 0.000 1.023 253 K CA -1.204 55.100 56.287 0.029 0.000 1.094 253 K CB 0.157 32.669 32.500 0.020 0.000 0.841 253 K HN -0.584 7.819 8.250 0.035 -0.133 0.523 254 L N 3.281 124.545 121.223 0.070 0.000 2.360 254 L HA 0.082 nan 4.340 nan 0.000 0.276 254 L C -1.257 175.695 176.870 0.136 0.000 1.121 254 L CA -1.477 53.436 54.840 0.122 0.000 0.845 254 L CB -0.500 41.653 42.059 0.155 0.000 1.143 254 L HN -0.726 7.478 8.230 0.064 0.064 0.452 255 P HA 0.105 nan 4.420 nan 0.000 0.272 255 P C -1.785 175.633 177.300 0.197 0.000 1.230 255 P CA -0.587 62.557 63.100 0.074 0.000 0.788 255 P CB 1.356 33.013 31.700 -0.072 0.000 0.949 256 T N 1.374 116.011 114.554 0.138 0.000 2.791 256 T HA 0.276 nan 4.350 nan 0.000 0.288 256 T C -0.076 174.722 174.700 0.163 0.000 0.999 256 T CA -0.002 62.253 62.100 0.257 0.000 0.952 256 T CB 0.877 69.864 68.868 0.198 0.000 0.938 256 T HN 0.134 8.409 8.240 0.058 0.000 0.444 257 F N 6.817 126.863 119.950 0.160 0.000 2.595 257 F HA -0.072 nan 4.527 nan 0.000 0.359 257 F C -0.169 175.547 175.800 -0.141 0.000 1.147 257 F CA 0.927 58.886 58.000 -0.068 0.000 1.341 257 F CB 0.888 39.874 39.000 -0.024 0.000 1.104 257 F HN -0.046 8.722 8.300 0.781 0.000 0.603 258 E N 1.803 121.852 120.200 -0.251 0.000 2.316 258 E HA 0.429 nan 4.350 nan 0.000 0.254 258 E C -1.555 174.765 176.600 -0.466 0.000 0.902 258 E CA -0.949 55.345 56.400 -0.176 0.000 0.801 258 E CB 2.334 32.033 29.700 -0.000 0.000 1.270 258 E HN 0.657 8.756 8.360 -0.435 0.000 0.414 259 F N 4.428 124.359 119.950 -0.032 0.000 2.449 259 F HA 0.578 nan 4.527 nan 0.000 0.342 259 F C -1.061 174.593 175.800 -0.242 0.000 1.127 259 F CA -1.315 56.587 58.000 -0.162 0.000 0.975 259 F CB 2.024 40.990 39.000 -0.057 0.000 1.146 259 F HN 0.819 9.246 8.300 0.211 0.000 0.444 260 T N -1.224 113.231 114.554 -0.165 0.000 2.762 260 T HA 0.936 nan 4.350 nan 0.000 0.272 260 T C -1.367 173.210 174.700 -0.205 0.000 0.982 260 T CA -2.687 59.258 62.100 -0.258 0.000 1.013 260 T CB 2.909 71.668 68.868 -0.180 0.000 1.309 260 T HN 0.111 8.230 8.240 -0.201 0.000 0.572 261 S N -1.303 114.285 115.700 -0.186 0.000 2.643 261 S HA 0.217 nan 4.470 nan 0.000 0.266 261 S C -0.253 174.301 174.600 -0.076 0.000 1.130 261 S CA -0.331 57.808 58.200 -0.102 0.000 0.817 261 S CB 1.699 64.857 63.200 -0.070 0.000 1.107 261 S HN -0.171 8.015 8.310 -0.207 0.000 0.471 262 E N 1.864 122.043 120.200 -0.035 0.000 2.110 262 E HA -0.284 nan 4.350 nan 0.000 0.193 262 E C 0.295 176.883 176.600 -0.020 0.000 0.988 262 E CA 2.948 59.336 56.400 -0.019 0.000 0.804 262 E CB -0.084 29.614 29.700 -0.002 0.000 0.745 262 E HN 0.517 8.862 8.360 -0.024 0.000 0.458 263 N N -3.284 115.407 118.700 -0.014 0.000 2.416 263 N HA -0.009 nan 4.740 nan 0.000 0.177 263 N C -0.861 174.637 175.510 -0.021 0.000 1.036 263 N CA 0.609 53.663 53.050 0.008 0.000 0.901 263 N CB 0.752 39.271 38.487 0.053 0.000 0.976 263 N HN 0.074 8.428 8.380 -0.012 0.019 0.444 264 G N -3.553 105.167 108.800 -0.132 0.000 2.547 264 G HA2 0.061 nan 3.960 nan 0.000 0.291 264 G HA3 0.061 nan 3.960 nan 0.000 0.291 264 G C -3.550 170.981 174.900 -0.616 0.000 1.471 264 G CA -0.092 44.845 45.100 -0.272 0.000 0.798 264 G HN -0.420 7.670 8.290 -0.161 0.103 0.504 265 K N 0.365 120.429 120.400 -0.561 0.000 2.376 265 K HA 0.573 nan 4.320 nan 0.000 0.257 265 K C -1.175 175.164 176.600 -0.436 0.000 0.939 265 K CA -1.152 54.843 56.287 -0.487 0.000 0.809 265 K CB 2.219 34.625 32.500 -0.157 0.000 1.121 265 K HN 0.052 8.106 8.250 -0.326 0.000 0.425 266 Y N 4.509 124.849 120.300 0.067 0.000 2.409 266 Y HA 0.385 nan 4.550 nan 0.000 0.343 266 Y C -1.088 174.971 175.900 0.265 0.000 0.973 266 Y CA -2.582 55.557 58.100 0.066 0.000 1.064 266 Y CB 2.738 41.131 38.460 -0.112 0.000 1.207 266 Y HN 1.026 9.026 8.280 -0.287 0.108 0.452 267 T N -0.898 113.954 114.554 0.497 0.000 2.907 267 T HA 0.707 nan 4.350 nan 0.000 0.292 267 T C -2.102 172.877 174.700 0.465 0.000 1.043 267 T CA -2.423 59.928 62.100 0.417 0.000 1.003 267 T CB 2.946 71.974 68.868 0.266 0.000 1.084 267 T HN 1.025 9.632 8.240 0.612 0.000 0.483 268 L N 3.465 124.984 121.223 0.493 0.000 2.471 268 L HA 0.462 nan 4.340 nan 0.000 0.263 268 L C -2.292 174.910 176.870 0.554 0.000 0.985 268 L CA -0.309 54.810 54.840 0.467 0.000 0.868 268 L CB 3.205 45.610 42.059 0.577 0.000 1.203 268 L HN 0.252 8.686 8.230 0.512 0.104 0.429 269 E N 6.375 126.815 120.200 0.399 0.000 2.373 269 E HA 0.237 nan 4.350 nan 0.000 0.263 269 E C -0.734 175.915 176.600 0.081 0.000 1.073 269 E CA -2.331 54.262 56.400 0.321 0.000 0.894 269 E CB -0.790 29.070 29.700 0.267 0.000 1.008 269 E HN 0.303 8.847 8.360 0.308 0.000 0.420 270 P HA -0.276 nan 4.420 nan 0.000 0.217 270 P C 0.734 177.663 177.300 -0.618 0.000 1.148 270 P CA 2.769 65.387 63.100 -0.802 0.000 0.834 270 P CB -0.112 31.467 31.700 -0.202 0.000 0.783 271 E N -2.560 117.471 120.200 -0.281 0.000 2.160 271 E HA -0.314 nan 4.350 nan 0.000 0.195 271 E C 1.230 177.614 176.600 -0.361 0.000 0.991 271 E CA 2.811 59.039 56.400 -0.288 0.000 0.810 271 E CB -1.086 28.414 29.700 -0.333 0.000 0.742 271 E HN 0.362 8.583 8.360 -0.150 0.049 0.466 272 Y N -5.397 114.797 120.300 -0.177 0.000 2.347 272 Y HA -0.190 nan 4.550 nan 0.000 0.294 272 Y C 0.924 176.824 175.900 -0.000 0.000 1.117 272 Y CA 2.409 60.469 58.100 -0.067 0.000 1.184 272 Y CB 1.010 39.467 38.460 -0.006 0.000 1.047 272 Y HN -0.263 7.879 8.280 0.005 0.141 0.546 273 Y N -6.825 113.615 120.300 0.233 0.000 2.510 273 Y HA 0.044 nan 4.550 nan 0.000 0.273 273 Y C -0.019 175.943 175.900 0.103 0.000 1.119 273 Y CA -1.593 56.604 58.100 0.162 0.000 1.286 273 Y CB 0.230 38.798 38.460 0.180 0.000 1.061 273 Y HN -0.959 7.121 8.280 -0.333 0.000 0.542 274 L N 0.601 121.821 121.223 -0.005 0.000 2.499 274 L HA -0.184 nan 4.340 nan 0.000 0.273 274 L C -0.493 176.360 176.870 -0.029 0.000 1.195 274 L CA 0.293 55.136 54.840 0.004 0.000 0.882 274 L CB 0.273 42.199 42.059 -0.221 0.000 1.133 274 L HN -0.618 7.391 8.230 -0.367 0.000 0.483 275 Q N 5.257 125.050 119.800 -0.011 0.000 2.430 275 Q HA 0.164 nan 4.340 nan 0.000 0.245 275 Q C -1.089 174.866 176.000 -0.075 0.000 1.021 275 Q CA -1.681 54.110 55.803 -0.020 0.000 0.867 275 Q CB 1.372 30.111 28.738 0.002 0.000 1.210 275 Q HN 0.397 8.689 8.270 0.038 0.000 0.487 276 H N 7.675 126.726 119.070 -0.033 0.000 2.948 276 H HA -0.138 nan 4.556 nan 0.000 0.351 276 H C -0.095 175.213 175.328 -0.034 0.000 1.079 276 H CA 2.251 58.280 56.048 -0.032 0.000 1.407 276 H CB 0.649 30.386 29.762 -0.043 0.000 1.373 276 H HN 0.410 8.752 8.280 0.103 0.000 0.605 277 I N 4.501 125.125 120.570 0.091 0.000 2.926 277 I HA 0.140 nan 4.170 nan 0.000 0.295 277 I C -1.023 175.129 176.117 0.058 0.000 1.463 277 I CA -1.342 59.987 61.300 0.048 0.000 0.892 277 I CB -0.230 37.784 38.000 0.023 0.000 1.874 277 I HN 0.618 8.802 8.210 0.108 0.090 0.620 278 E N 3.232 123.468 120.200 0.061 0.000 2.216 278 E HA -0.233 nan 4.350 nan 0.000 0.192 278 E C 0.004 176.620 176.600 0.026 0.000 0.988 278 E CA 2.524 58.951 56.400 0.044 0.000 0.834 278 E CB -0.462 29.254 29.700 0.026 0.000 0.772 278 E HN 0.272 8.669 8.360 0.062 0.000 0.479 279 D N -2.328 118.085 120.400 0.020 0.000 2.264 279 D HA -0.184 nan 4.640 nan 0.000 0.208 279 D C 0.253 176.565 176.300 0.019 0.000 0.966 279 D CA 1.247 55.257 54.000 0.017 0.000 0.864 279 D CB -0.058 40.751 40.800 0.014 0.000 0.933 279 D HN 0.326 8.675 8.370 0.020 0.032 0.499 280 V N -1.145 118.783 119.914 0.023 0.000 2.403 280 V HA 0.145 nan 4.120 nan 0.000 0.239 280 V C 0.178 176.288 176.094 0.026 0.000 1.041 280 V CA 1.004 63.319 62.300 0.025 0.000 1.051 280 V CB 1.394 33.233 31.823 0.027 0.000 0.704 280 V HN -0.734 7.423 8.190 0.026 0.049 0.472 281 G N -3.691 105.128 108.800 0.031 0.000 2.706 281 G HA2 0.449 nan 3.960 nan 0.000 0.297 281 G HA3 0.449 nan 3.960 nan 0.000 0.297 281 G C -2.786 172.137 174.900 0.038 0.000 1.403 281 G CA -1.072 44.047 45.100 0.032 0.000 0.954 281 G HN -0.486 7.825 8.290 0.035 0.000 0.500 282 P HA -0.202 nan 4.420 nan 0.000 0.213 282 P C 0.099 177.430 177.300 0.052 0.000 1.176 282 P CA 1.965 65.086 63.100 0.035 0.000 0.919 282 P CB 0.440 32.154 31.700 0.024 0.000 0.791 283 G N -5.167 103.662 108.800 0.049 0.000 3.383 283 G HA2 0.029 nan 3.960 nan 0.000 0.251 283 G HA3 0.029 nan 3.960 nan 0.000 0.251 283 G C -1.740 173.196 174.900 0.060 0.000 1.203 283 G CA -0.599 44.537 45.100 0.061 0.000 0.852 283 G HN -0.119 8.194 8.290 0.039 0.000 0.531 284 L N 1.451 122.712 121.223 0.062 0.000 2.357 284 L HA 0.690 nan 4.340 nan 0.000 0.273 284 L C -1.409 175.471 176.870 0.016 0.000 1.080 284 L CA -0.026 54.838 54.840 0.040 0.000 0.803 284 L CB 1.955 44.038 42.059 0.041 0.000 1.174 284 L HN -0.629 7.452 8.230 0.070 0.192 0.443 285 c N -0.334 118.250 118.600 -0.027 0.000 3.292 285 c HA 0.606 nan 4.570 nan 0.000 0.338 285 c C -1.582 172.498 174.090 -0.016 0.000 1.323 285 c CA -2.092 54.189 56.329 -0.080 0.000 1.232 285 c CB 3.481 45.791 42.510 -0.332 0.000 1.517 285 c HN 0.349 8.576 8.230 -0.005 0.000 0.470 286 M N -0.930 118.672 119.600 0.003 0.000 2.249 286 M HA 0.553 nan 4.480 nan 0.000 0.351 286 M C 0.937 177.312 176.300 0.125 0.000 1.180 286 M CA -1.521 53.824 55.300 0.073 0.000 1.127 286 M CB -0.009 32.617 32.600 0.043 0.000 1.546 286 M HN 0.710 8.893 8.290 -0.024 0.093 0.461 287 L N 5.853 127.198 121.223 0.204 0.000 2.042 287 L HA -0.366 nan 4.340 nan 0.000 0.210 287 L C 0.368 177.405 176.870 0.279 0.000 1.076 287 L CA 2.913 57.904 54.840 0.251 0.000 0.749 287 L CB 0.307 42.500 42.059 0.222 0.000 0.893 287 L HN 0.610 8.982 8.230 0.236 0.000 0.432 288 N N -4.734 114.106 118.700 0.232 0.000 2.776 288 N HA -0.300 nan 4.740 nan 0.000 0.250 288 N C -1.786 173.819 175.510 0.158 0.000 1.112 288 N CA 0.651 53.820 53.050 0.198 0.000 0.733 288 N CB -0.203 38.408 38.487 0.207 0.000 1.097 288 N HN 0.262 8.789 8.380 0.245 0.000 0.558 289 I N -2.188 118.470 120.570 0.146 0.000 2.437 289 I HA 0.140 nan 4.170 nan 0.000 0.279 289 I C -1.142 175.064 176.117 0.150 0.000 1.028 289 I CA -1.353 60.005 61.300 0.097 0.000 1.142 289 I CB 0.590 38.630 38.000 0.068 0.000 1.266 289 I HN -0.554 7.739 8.210 0.186 0.028 0.461 290 I N 7.014 127.674 120.570 0.149 0.000 2.577 290 I HA 0.186 nan 4.170 nan 0.000 0.300 290 I C -0.307 175.871 176.117 0.101 0.000 0.990 290 I CA -2.292 59.113 61.300 0.175 0.000 1.283 290 I CB 1.601 39.714 38.000 0.189 0.000 1.411 290 I HN -0.330 7.949 8.210 0.115 0.000 0.515 291 G N 1.811 110.669 108.800 0.096 0.000 2.367 291 G HA2 0.369 nan 3.960 nan 0.000 0.314 291 G HA3 0.369 nan 3.960 nan 0.000 0.314 291 G C -2.029 172.897 174.900 0.042 0.000 1.130 291 G CA -0.628 44.501 45.100 0.048 0.000 0.864 291 G HN 0.131 8.494 8.290 0.122 0.000 0.486 292 L N 3.509 124.754 121.223 0.038 0.000 2.676 292 L HA 0.197 nan 4.340 nan 0.000 0.262 292 L C -1.966 174.964 176.870 0.100 0.000 0.965 292 L CA 0.053 54.919 54.840 0.044 0.000 0.920 292 L CB 3.280 45.408 42.059 0.115 0.000 1.260 292 L HN -0.016 8.222 8.230 0.015 0.000 0.422 293 D N 6.032 126.438 120.400 0.009 0.000 2.316 293 D HA 0.142 nan 4.640 nan 0.000 0.245 293 D C -0.959 175.342 176.300 0.003 0.000 1.171 293 D CA 0.308 54.343 54.000 0.057 0.000 0.856 293 D CB 0.369 41.181 40.800 0.020 0.000 1.090 293 D HN 0.159 8.506 8.370 -0.039 0.000 0.476 294 F N 3.249 123.180 119.950 -0.031 0.000 2.483 294 F HA 0.309 nan 4.527 nan 0.000 0.329 294 F C -0.390 175.412 175.800 0.002 0.000 1.064 294 F CA -3.355 54.635 58.000 -0.017 0.000 0.986 294 F CB 0.883 39.861 39.000 -0.036 0.000 1.218 294 F HN -0.157 8.396 8.300 0.421 0.000 0.484 295 P HA -0.161 nan 4.420 nan 0.000 0.216 295 P C -1.451 175.928 177.300 0.131 0.000 1.150 295 P CA 1.558 64.736 63.100 0.131 0.000 0.843 295 P CB 0.076 31.848 31.700 0.119 0.000 0.787 296 V N 0.128 120.134 119.914 0.155 0.000 2.394 296 V HA 0.358 nan 4.120 nan 0.000 0.282 296 V C -2.165 173.978 176.094 0.081 0.000 1.031 296 V CA -3.724 58.634 62.300 0.097 0.000 0.881 296 V CB 0.866 32.728 31.823 0.064 0.000 0.982 296 V HN -0.191 8.118 8.190 0.212 0.008 0.451 297 P HA -0.059 nan 4.420 nan 0.000 0.257 297 P C -1.181 176.130 177.300 0.018 0.000 1.227 297 P CA 0.117 63.259 63.100 0.070 0.000 0.981 297 P CB -0.881 30.886 31.700 0.112 0.000 1.044 298 T N 4.343 118.823 114.554 -0.123 0.000 2.902 298 T HA 0.473 nan 4.350 nan 0.000 0.283 298 T C -0.733 173.784 174.700 -0.306 0.000 1.009 298 T CA -0.362 61.551 62.100 -0.311 0.000 1.051 298 T CB 2.029 70.338 68.868 -0.931 0.000 0.999 298 T HN -0.320 7.874 8.240 -0.078 0.000 0.474 299 F N 3.873 123.625 119.950 -0.330 0.000 2.449 299 F HA 0.294 nan 4.527 nan 0.000 0.342 299 F C -1.369 174.222 175.800 -0.349 0.000 1.127 299 F CA -1.368 56.471 58.000 -0.267 0.000 0.975 299 F CB 3.635 42.515 39.000 -0.201 0.000 1.146 299 F HN 0.877 9.173 8.300 -0.008 0.000 0.444 300 I N 4.777 125.250 120.570 -0.161 0.000 2.287 300 I HA 0.172 nan 4.170 nan 0.000 0.290 300 I C -1.085 174.926 176.117 -0.176 0.000 1.069 300 I CA -0.561 60.633 61.300 -0.176 0.000 1.237 300 I CB 0.126 38.074 38.000 -0.088 0.000 1.418 300 I HN 0.273 8.283 8.210 -0.150 0.110 0.481 301 L N 8.501 129.545 121.223 -0.298 0.000 2.385 301 L HA 0.195 nan 4.340 nan 0.000 0.285 301 L C -0.111 176.669 176.870 -0.149 0.000 1.125 301 L CA -0.669 53.946 54.840 -0.376 0.000 0.890 301 L CB -1.600 39.902 42.059 -0.927 0.000 1.251 301 L HN 0.537 8.466 8.230 -0.336 0.098 0.445 302 G N 2.502 111.277 108.800 -0.041 0.000 2.494 302 G HA2 0.136 nan 3.960 nan 0.000 0.270 302 G HA3 0.136 nan 3.960 nan 0.000 0.270 302 G C 0.426 175.375 174.900 0.081 0.000 1.423 302 G CA -0.962 44.151 45.100 0.021 0.000 1.055 302 G HN -0.306 7.956 8.290 -0.047 0.000 0.536 303 D N 0.873 121.319 120.400 0.077 0.000 2.133 303 D HA -0.284 nan 4.640 nan 0.000 0.192 303 D C 0.316 176.686 176.300 0.116 0.000 1.001 303 D CA 5.281 59.336 54.000 0.093 0.000 0.844 303 D CB -2.302 38.558 40.800 0.099 0.000 0.944 303 D HN -0.034 8.370 8.370 0.056 0.000 0.447 304 P HA -0.281 nan 4.420 nan 0.000 0.217 304 P C 1.145 178.564 177.300 0.199 0.000 1.158 304 P CA 2.614 65.832 63.100 0.197 0.000 0.887 304 P CB -0.181 31.668 31.700 0.248 0.000 0.792 305 F N -2.063 117.915 119.950 0.047 0.000 2.075 305 F HA -0.346 nan 4.527 nan 0.000 0.297 305 F C 1.401 177.223 175.800 0.037 0.000 1.113 305 F CA 3.545 61.569 58.000 0.039 0.000 1.218 305 F CB 0.221 39.183 39.000 -0.064 0.000 0.984 305 F HN -0.726 7.752 8.300 0.300 0.001 0.472 306 M N -2.351 117.360 119.600 0.185 0.000 2.358 306 M HA -0.464 nan 4.480 nan 0.000 0.264 306 M C 2.092 178.357 176.300 -0.058 0.000 1.064 306 M CA 3.443 58.769 55.300 0.043 0.000 1.093 306 M CB -0.225 32.389 32.600 0.023 0.000 1.401 306 M HN -0.638 7.755 8.290 0.266 0.057 0.440 307 R N -2.715 117.770 120.500 -0.025 0.000 2.235 307 R HA -0.252 nan 4.340 nan 0.000 0.213 307 R C 0.474 176.753 176.300 -0.034 0.000 1.059 307 R CA 2.436 58.524 56.100 -0.019 0.000 0.997 307 R CB 0.020 30.357 30.300 0.063 0.000 0.884 307 R HN 0.219 8.263 8.270 0.029 0.244 0.462 308 K N -3.488 116.791 120.400 -0.202 0.000 2.329 308 K HA 0.008 nan 4.320 nan 0.000 0.198 308 K C -0.137 176.093 176.600 -0.617 0.000 1.085 308 K CA 0.944 56.923 56.287 -0.512 0.000 0.961 308 K CB 2.553 34.342 32.500 -1.185 0.000 0.971 308 K HN -0.423 7.528 8.250 -0.212 0.172 0.502 309 Y N -1.711 118.339 120.300 -0.417 0.000 2.331 309 Y HA 0.232 nan 4.550 nan 0.000 0.338 309 Y C -0.653 175.146 175.900 -0.168 0.000 0.992 309 Y CA -0.734 57.146 58.100 -0.367 0.000 1.121 309 Y CB 1.090 39.117 38.460 -0.721 0.000 1.184 309 Y HN -0.441 7.627 8.280 -0.352 0.000 0.469 310 F N 6.980 126.912 119.950 -0.031 0.000 2.538 310 F HA -0.016 nan 4.527 nan 0.000 0.371 310 F C -1.564 174.155 175.800 -0.135 0.000 1.087 310 F CA 0.404 58.394 58.000 -0.015 0.000 1.250 310 F CB 1.242 40.267 39.000 0.041 0.000 1.110 310 F HN 0.661 9.113 8.300 0.254 0.000 0.570 311 T N 5.046 119.174 114.554 -0.710 0.000 2.841 311 T HA 0.478 nan 4.350 nan 0.000 0.285 311 T C -1.760 172.368 174.700 -0.953 0.000 0.991 311 T CA -2.002 59.654 62.100 -0.739 0.000 0.966 311 T CB 1.686 70.263 68.868 -0.485 0.000 0.962 311 T HN -0.171 7.700 8.240 -0.614 0.000 0.438 312 V N 4.770 124.109 119.914 -0.958 0.000 2.370 312 V HA 0.674 nan 4.120 nan 0.000 0.283 312 V C -1.083 174.451 176.094 -0.933 0.000 1.023 312 V CA -1.373 60.484 62.300 -0.739 0.000 0.857 312 V CB 0.919 32.469 31.823 -0.455 0.000 0.985 312 V HN 0.902 8.438 8.190 -0.896 0.116 0.443 313 F N 7.885 127.226 119.950 -1.015 0.000 2.404 313 F HA 0.410 nan 4.527 nan 0.000 0.354 313 F C -1.463 173.642 175.800 -1.158 0.000 1.122 313 F CA -1.280 55.749 58.000 -1.618 0.000 1.080 313 F CB 1.379 38.562 39.000 -3.027 0.000 1.131 313 F HN 0.766 8.684 8.300 -0.636 0.000 0.471 314 D N 4.429 124.567 120.400 -0.436 0.000 2.453 314 D HA 0.300 nan 4.640 nan 0.000 0.238 314 D C -0.222 176.277 176.300 0.331 0.000 1.088 314 D CA -1.358 52.644 54.000 0.004 0.000 0.854 314 D CB 2.099 42.983 40.800 0.141 0.000 1.076 314 D HN -0.089 8.092 8.370 -0.316 0.000 0.533 315 Y N 5.499 125.938 120.300 0.231 0.000 2.206 315 Y HA -0.266 nan 4.550 nan 0.000 0.292 315 Y C 2.526 178.476 175.900 0.083 0.000 1.123 315 Y CA 3.395 61.516 58.100 0.034 0.000 1.142 315 Y CB 0.419 38.737 38.460 -0.237 0.000 1.006 315 Y HN -0.035 8.411 8.280 0.276 0.000 0.518 316 D N -1.384 119.179 120.400 0.272 0.000 2.158 316 D HA -0.274 nan 4.640 nan 0.000 0.197 316 D C 0.916 177.382 176.300 0.277 0.000 0.995 316 D CA 2.946 57.076 54.000 0.216 0.000 0.846 316 D CB -0.166 40.724 40.800 0.151 0.000 0.941 316 D HN -0.467 8.071 8.370 0.280 0.000 0.456 317 N N -4.733 114.133 118.700 0.276 0.000 2.200 317 N HA 0.218 nan 4.740 nan 0.000 0.224 317 N C -0.850 174.914 175.510 0.423 0.000 1.179 317 N CA -1.206 52.018 53.050 0.290 0.000 0.877 317 N CB 1.039 39.571 38.487 0.075 0.000 1.072 317 N HN -0.679 8.041 8.380 0.250 -0.190 0.519 318 H N -1.701 117.584 119.070 0.359 0.000 2.557 318 H HA -0.497 nan 4.556 nan 0.000 0.319 318 H C -1.065 174.433 175.328 0.282 0.000 1.102 318 H CA 1.326 57.588 56.048 0.357 0.000 1.126 318 H CB -2.685 27.134 29.762 0.095 0.000 1.498 318 H HN -0.303 8.079 8.280 0.376 0.124 0.411 319 S N -2.842 113.115 115.700 0.429 0.000 2.715 319 S HA 0.813 nan 4.470 nan 0.000 0.307 319 S C -1.954 172.828 174.600 0.303 0.000 1.119 319 S CA -1.081 57.326 58.200 0.345 0.000 0.937 319 S CB 3.603 67.021 63.200 0.363 0.000 1.150 319 S HN -0.542 8.047 8.310 0.465 0.000 0.521 320 V N 0.076 120.068 119.914 0.130 0.000 2.569 320 V HA 0.451 nan 4.120 nan 0.000 0.301 320 V C -1.188 174.686 176.094 -0.367 0.000 1.044 320 V CA -0.501 61.658 62.300 -0.233 0.000 0.874 320 V CB 2.999 34.682 31.823 -0.235 0.000 1.002 320 V HN -0.064 8.228 8.190 0.170 0.000 0.424 321 G N 5.933 114.339 108.800 -0.657 0.000 2.332 321 G HA2 0.849 nan 3.960 nan 0.000 0.310 321 G HA3 0.849 nan 3.960 nan 0.000 0.310 321 G C -2.284 172.190 174.900 -0.710 0.000 1.123 321 G CA -1.655 42.855 45.100 -0.983 0.000 0.873 321 G HN 0.902 8.676 8.290 -0.668 0.116 0.460 322 I N 4.336 124.553 120.570 -0.588 0.000 2.447 322 I HA 0.650 nan 4.170 nan 0.000 0.287 322 I C -2.251 173.691 176.117 -0.292 0.000 1.023 322 I CA -1.005 59.992 61.300 -0.506 0.000 1.083 322 I CB 2.585 40.095 38.000 -0.816 0.000 1.245 322 I HN 0.984 8.743 8.210 -0.559 0.116 0.434 323 A N 6.716 129.467 122.820 -0.115 0.000 2.539 323 A HA 0.840 nan 4.320 nan 0.000 0.296 323 A C -2.589 175.130 177.584 0.224 0.000 1.073 323 A CA -1.651 50.425 52.037 0.065 0.000 0.700 323 A CB 3.963 22.933 19.000 -0.051 0.000 1.296 323 A HN 0.551 8.639 8.150 -0.103 0.000 0.405 324 L N 0.330 121.683 121.223 0.217 0.000 2.462 324 L HA 0.117 nan 4.340 nan 0.000 0.272 324 L C -1.439 175.503 176.870 0.120 0.000 1.166 324 L CA -0.769 54.109 54.840 0.064 0.000 0.880 324 L CB 1.188 43.265 42.059 0.030 0.000 1.142 324 L HN 0.445 8.805 8.230 0.217 0.000 0.473 325 A N 7.073 129.930 122.820 0.062 0.000 2.331 325 A HA 0.407 nan 4.320 nan 0.000 0.283 325 A C -1.849 175.815 177.584 0.133 0.000 1.142 325 A CA -0.511 51.638 52.037 0.187 0.000 0.812 325 A CB 0.687 19.782 19.000 0.159 0.000 1.074 325 A HN 0.149 8.237 8.150 -0.104 0.000 0.497 326 K N 2.186 122.696 120.400 0.182 0.000 2.168 326 K HA 0.303 nan 4.320 nan 0.000 0.239 326 K C -0.961 175.707 176.600 0.113 0.000 0.999 326 K CA -1.510 54.841 56.287 0.107 0.000 0.900 326 K CB 1.517 34.042 32.500 0.042 0.000 1.111 326 K HN -0.364 8.044 8.250 0.263 0.000 0.452 327 K N 2.577 123.019 120.400 0.070 0.000 2.606 327 K HA 0.158 nan 4.320 nan 0.000 0.196 327 K C -1.657 174.974 176.600 0.051 0.000 1.048 327 K CA -0.318 55.996 56.287 0.046 0.000 1.017 327 K CB -1.189 31.451 32.500 0.235 0.000 1.413 327 K HN 0.304 8.595 8.250 0.068 0.000 0.568 328 N N 1.710 120.416 118.700 0.011 0.000 2.761 328 N HA 0.434 nan 4.740 nan 0.000 0.283 328 N C -1.749 173.756 175.510 -0.007 0.000 1.377 328 N CA -0.182 52.869 53.050 0.000 0.000 0.791 328 N CB 1.245 39.713 38.487 -0.031 0.000 1.540 328 N HN 0.147 8.522 8.380 -0.008 0.000 0.539 329 L N 0.000 121.213 121.223 -0.016 0.000 2.949 329 L HA 0.000 nan 4.340 nan 0.000 0.249 329 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 329 L CB 0.000 42.068 42.059 0.015 0.000 0.961 329 L HN 0.000 8.220 8.230 -0.017 0.000 0.502