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 2igy_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 0.000 174.589 174.600 -0.018 0.000 1.055 1 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 1 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 2 S N 2.131 117.828 115.700 -0.006 0.000 2.294 2 S HA 0.378 4.848 4.470 0.000 0.000 0.182 2 S C 0.466 175.067 174.600 0.002 0.000 1.053 2 S CA 1.000 59.198 58.200 -0.004 0.000 1.161 2 S CB -0.800 62.402 63.200 0.003 0.000 0.890 2 S HN 0.697 nan 8.310 nan 0.000 0.448 3 N N 0.728 119.439 118.700 0.018 0.000 5.131 3 N HA -0.141 4.599 4.740 0.000 0.000 0.362 3 N C -1.814 173.716 175.510 0.034 0.000 1.524 3 N CA 0.789 53.860 53.050 0.035 0.000 2.717 3 N CB -0.590 37.929 38.487 0.054 0.000 0.499 3 N HN 0.724 nan 8.380 nan 0.000 0.748 4 D N 0.723 121.151 120.400 0.046 0.000 2.427 4 D HA 0.255 4.895 4.640 0.000 0.000 0.226 4 D C -1.123 175.223 176.300 0.077 0.000 1.076 4 D CA -0.349 53.680 54.000 0.048 0.000 0.849 4 D CB 0.343 41.161 40.800 0.030 0.000 1.052 4 D HN 0.320 nan 8.370 nan 0.000 0.515 5 N N 3.831 122.588 118.700 0.095 0.000 2.456 5 N HA 0.405 5.145 4.740 0.000 0.000 0.288 5 N C -0.491 175.189 175.510 0.283 0.000 1.059 5 N CA -0.345 52.808 53.050 0.171 0.000 0.946 5 N CB 1.818 40.316 38.487 0.018 0.000 1.150 5 N HN 0.429 nan 8.380 nan 0.000 0.479 6 I N 0.965 121.769 120.570 0.390 0.000 2.468 6 I HA 0.124 4.294 4.170 0.000 0.000 0.285 6 I C 0.272 176.561 176.117 0.287 0.000 1.039 6 I CA -0.592 60.883 61.300 0.292 0.000 1.074 6 I CB 2.121 40.216 38.000 0.157 0.000 1.228 6 I HN 0.381 nan 8.210 nan 0.000 0.436 7 E N 6.843 127.129 120.200 0.143 0.000 2.415 7 E HA 0.234 4.584 4.350 0.000 0.000 0.263 7 E C -1.213 175.330 176.600 -0.095 0.000 0.995 7 E CA -0.160 56.096 56.400 -0.241 0.000 0.915 7 E CB 0.716 30.315 29.700 -0.170 0.000 0.951 7 E HN 0.479 nan 8.360 nan 0.000 0.449 8 L N 5.838 126.949 121.223 -0.186 0.000 2.287 8 L HA 0.411 4.751 4.340 0.000 0.000 0.287 8 L C -0.326 176.530 176.870 -0.022 0.000 1.022 8 L CA -1.074 53.770 54.840 0.007 0.000 0.814 8 L CB 1.220 43.271 42.059 -0.015 0.000 1.217 8 L HN 0.404 nan 8.230 nan 0.000 0.420 9 V N -0.196 119.773 119.914 0.092 0.000 2.628 9 V HA 0.596 4.716 4.120 0.000 0.000 0.306 9 V C -0.653 175.516 176.094 0.124 0.000 1.045 9 V CA -0.719 61.631 62.300 0.083 0.000 0.905 9 V CB 2.019 33.906 31.823 0.107 0.000 0.997 9 V HN 0.768 nan 8.190 nan 0.000 0.436 10 D N 3.243 123.704 120.400 0.102 0.000 2.229 10 D HA 0.289 4.929 4.640 0.000 0.000 0.249 10 D C -0.841 175.541 176.300 0.136 0.000 1.027 10 D CA -0.539 53.518 54.000 0.094 0.000 0.923 10 D CB 2.275 43.137 40.800 0.104 0.000 1.174 10 D HN 0.653 nan 8.370 nan 0.000 0.443 11 F N 1.206 121.094 119.950 -0.103 0.000 2.313 11 F HA 0.162 4.690 4.527 0.000 0.000 0.369 11 F C 0.250 176.031 175.800 -0.032 0.000 1.109 11 F CA -0.642 57.359 58.000 0.002 0.000 1.132 11 F CB 0.342 39.398 39.000 0.094 0.000 1.291 11 F HN 0.335 nan 8.300 nan 0.000 0.496 12 Q N 5.429 124.960 119.800 -0.448 0.000 2.377 12 Q HA -0.354 3.986 4.340 0.000 0.000 0.368 12 Q C 0.472 176.244 176.000 -0.381 0.000 1.284 12 Q CA 1.165 56.636 55.803 -0.552 0.000 1.172 12 Q CB -1.313 27.037 28.738 -0.647 0.000 1.331 12 Q HN 0.966 nan 8.270 nan 0.000 0.311 13 N N -1.781 116.770 118.700 -0.247 0.000 2.946 13 N HA -0.271 4.469 4.740 0.000 0.000 0.223 13 N C 0.358 175.854 175.510 -0.023 0.000 0.850 13 N CA 2.097 55.074 53.050 -0.122 0.000 1.057 13 N CB -1.237 37.156 38.487 -0.156 0.000 1.020 13 N HN 0.594 nan 8.380 nan 0.000 0.616 14 I N -1.728 118.840 120.570 -0.004 0.000 3.226 14 I HA 0.139 4.309 4.170 0.000 0.000 0.277 14 I C 0.734 176.884 176.117 0.055 0.000 1.243 14 I CA 0.745 62.085 61.300 0.067 0.000 1.459 14 I CB 0.010 38.084 38.000 0.123 0.000 1.093 14 I HN 0.129 nan 8.210 nan 0.000 0.453 15 M N -0.203 119.403 119.600 0.011 0.000 3.069 15 M HA 0.306 4.786 4.480 0.000 0.000 0.274 15 M C -1.887 174.225 176.300 -0.313 0.000 1.146 15 M CA -0.675 54.510 55.300 -0.193 0.000 0.807 15 M CB 2.258 34.690 32.600 -0.281 0.000 1.621 15 M HN 0.003 nan 8.290 nan 0.000 0.521 16 F N -0.118 119.554 119.950 -0.463 0.000 2.603 16 F HA 0.897 5.424 4.527 0.000 0.000 0.317 16 F C -1.839 173.653 175.800 -0.513 0.000 1.066 16 F CA -0.857 56.852 58.000 -0.485 0.000 0.941 16 F CB 1.199 40.082 39.000 -0.195 0.000 1.291 16 F HN 0.392 nan 8.300 nan 0.000 0.472 17 Y N 0.275 120.721 120.300 0.244 0.000 2.576 17 Y HA 0.830 5.380 4.550 0.000 0.000 0.346 17 Y C 0.267 176.311 175.900 0.240 0.000 1.018 17 Y CA -1.832 56.367 58.100 0.164 0.000 1.050 17 Y CB 2.149 40.683 38.460 0.123 0.000 1.280 17 Y HN 1.023 nan 8.280 nan 0.000 0.474 18 G N 0.210 109.263 108.800 0.420 0.000 2.574 18 G HA2 0.518 4.478 3.960 0.000 0.000 0.299 18 G HA3 0.518 4.478 3.960 0.000 0.000 0.299 18 G C -1.688 173.400 174.900 0.314 0.000 1.298 18 G CA -0.821 44.470 45.100 0.318 0.000 0.952 18 G HN 0.393 nan 8.290 nan 0.000 0.477 19 D N 0.224 120.768 120.400 0.240 0.000 2.198 19 D HA 0.646 5.287 4.640 0.000 0.000 0.245 19 D C 0.147 176.603 176.300 0.260 0.000 1.079 19 D CA 0.304 54.440 54.000 0.228 0.000 0.854 19 D CB 1.859 42.740 40.800 0.135 0.000 1.148 19 D HN 0.601 nan 8.370 nan 0.000 0.456 20 A N 2.213 125.272 122.820 0.398 0.000 2.527 20 A HA 0.734 5.054 4.320 0.000 0.000 0.293 20 A C -0.876 176.934 177.584 0.377 0.000 1.117 20 A CA -0.720 51.507 52.037 0.317 0.000 0.723 20 A CB 1.526 20.602 19.000 0.127 0.000 1.313 20 A HN 0.388 nan 8.150 nan 0.000 0.411 21 E N -0.964 119.372 120.200 0.228 0.000 2.369 21 E HA 0.685 5.035 4.350 0.000 0.000 0.270 21 E C -1.313 175.384 176.600 0.162 0.000 0.909 21 E CA -0.636 55.912 56.400 0.247 0.000 0.775 21 E CB 2.262 32.053 29.700 0.152 0.000 1.270 21 E HN 0.454 nan 8.360 nan 0.000 0.445 22 V N 0.740 120.785 119.914 0.219 0.000 2.709 22 V HA 0.875 4.995 4.120 0.000 0.000 0.308 22 V C 0.153 176.396 176.094 0.248 0.000 1.062 22 V CA -0.300 62.051 62.300 0.084 0.000 0.901 22 V CB 1.469 33.119 31.823 -0.288 0.000 1.003 22 V HN 0.878 nan 8.190 nan 0.000 0.425 23 G N 3.387 112.331 108.800 0.241 0.000 2.731 23 G HA2 -0.124 3.836 3.960 0.000 0.000 0.686 23 G HA3 -0.124 3.836 3.960 0.000 0.000 0.686 23 G C 0.009 175.018 174.900 0.181 0.000 1.395 23 G CA -0.006 45.257 45.100 0.271 0.000 0.870 23 G HN 0.985 nan 8.290 nan 0.000 0.591 24 D N -0.216 120.276 120.400 0.153 0.000 2.363 24 D HA -0.095 4.545 4.640 0.000 0.000 0.226 24 D C 1.642 177.999 176.300 0.095 0.000 1.020 24 D CA 0.880 54.946 54.000 0.110 0.000 0.892 24 D CB -0.535 40.321 40.800 0.093 0.000 0.900 24 D HN 0.830 nan 8.370 nan 0.000 0.531 25 N N 0.521 119.285 118.700 0.106 0.000 2.515 25 N HA -0.152 4.588 4.740 0.000 0.000 0.185 25 N C -0.229 175.329 175.510 0.080 0.000 1.109 25 N CA -0.103 52.996 53.050 0.083 0.000 0.903 25 N CB -0.133 38.399 38.487 0.075 0.000 0.969 25 N HN -0.199 nan 8.380 nan 0.000 0.450 26 Q N 0.409 120.271 119.800 0.103 0.000 2.456 26 Q HA -0.183 4.157 4.340 0.000 0.000 0.325 26 Q C -1.108 174.941 176.000 0.081 0.000 1.453 26 Q CA 0.764 56.623 55.803 0.095 0.000 0.848 26 Q CB -2.014 26.762 28.738 0.064 0.000 1.123 26 Q HN 0.703 nan 8.270 nan 0.000 0.374 27 Q N 1.912 121.795 119.800 0.138 0.000 2.281 27 Q HA 0.208 4.548 4.340 0.000 0.000 0.267 27 Q C -1.930 174.042 176.000 -0.046 0.000 1.053 27 Q CA -1.285 54.558 55.803 0.066 0.000 0.905 27 Q CB 0.510 29.384 28.738 0.226 0.000 1.195 27 Q HN 0.140 nan 8.270 nan 0.000 0.398 28 P HA 0.141 nan 4.420 nan 0.000 0.282 28 P C -1.139 175.711 177.300 -0.750 0.000 1.274 28 P CA 0.164 63.055 63.100 -0.348 0.000 0.770 28 P CB 0.434 31.920 31.700 -0.358 0.000 0.867 29 F N 0.421 120.239 119.950 -0.220 0.000 2.598 29 F HA 0.535 5.062 4.527 0.000 0.000 0.327 29 F C 0.859 176.403 175.800 -0.425 0.000 1.057 29 F CA -0.491 57.267 58.000 -0.404 0.000 0.957 29 F CB 1.826 40.465 39.000 -0.602 0.000 1.278 29 F HN 0.031 nan 8.300 nan 0.000 0.484 30 T N 2.033 116.385 114.554 -0.337 0.000 2.812 30 T HA 0.600 4.951 4.350 0.000 0.000 0.282 30 T C -1.301 173.193 174.700 -0.343 0.000 0.990 30 T CA -0.396 61.568 62.100 -0.226 0.000 0.960 30 T CB 0.312 69.080 68.868 -0.167 0.000 0.948 30 T HN 0.211 nan 8.240 nan 0.000 0.438 31 F N 1.959 121.993 119.950 0.140 0.000 2.546 31 F HA 0.586 5.113 4.527 0.000 0.000 0.320 31 F C 0.366 176.252 175.800 0.143 0.000 1.076 31 F CA -1.241 56.852 58.000 0.154 0.000 0.928 31 F CB 1.110 40.175 39.000 0.109 0.000 1.189 31 F HN 0.366 nan 8.300 nan 0.000 0.465 32 I N 3.377 124.087 120.570 0.233 0.000 2.533 32 I HA 0.078 4.248 4.170 0.000 0.000 0.284 32 I C -0.637 175.541 176.117 0.102 0.000 1.109 32 I CA 0.093 61.417 61.300 0.041 0.000 1.412 32 I CB 0.482 38.327 38.000 -0.258 0.000 1.396 32 I HN 0.338 nan 8.210 nan 0.000 0.543 33 L N 6.874 128.131 121.223 0.057 0.000 2.272 33 L HA 0.337 4.678 4.340 0.000 0.000 0.284 33 L C -0.629 176.279 176.870 0.064 0.000 1.045 33 L CA -0.246 54.668 54.840 0.124 0.000 0.842 33 L CB 0.641 42.888 42.059 0.313 0.000 1.224 33 L HN 0.494 nan 8.230 nan 0.000 0.430 34 D N 1.011 121.440 120.400 0.049 0.000 2.462 34 D HA 0.169 4.809 4.640 0.000 0.000 0.245 34 D C 1.083 177.446 176.300 0.106 0.000 1.122 34 D CA -0.452 53.570 54.000 0.036 0.000 0.864 34 D CB 1.479 42.302 40.800 0.039 0.000 1.098 34 D HN 0.487 nan 8.370 nan 0.000 0.541 35 T N 0.040 114.661 114.554 0.112 0.000 3.118 35 T HA 0.107 4.457 4.350 0.000 0.000 0.260 35 T C 1.638 176.574 174.700 0.393 0.000 1.139 35 T CA 0.347 62.589 62.100 0.236 0.000 1.085 35 T CB 0.155 69.064 68.868 0.067 0.000 0.934 35 T HN 0.341 nan 8.240 nan 0.000 0.518 36 G N 1.027 110.008 108.800 0.303 0.000 3.042 36 G HA2 0.392 4.352 3.960 0.000 0.000 0.212 36 G HA3 0.392 4.352 3.960 0.000 0.000 0.212 36 G C 0.420 175.536 174.900 0.359 0.000 1.166 36 G CA 0.124 45.462 45.100 0.396 0.000 0.767 36 G HN 0.719 nan 8.290 nan 0.000 0.546 37 S N -2.092 113.764 115.700 0.260 0.000 2.732 37 S HA 0.736 5.207 4.470 0.000 0.000 0.293 37 S C -0.128 174.590 174.600 0.196 0.000 1.159 37 S CA -0.144 58.188 58.200 0.220 0.000 0.847 37 S CB 1.960 65.294 63.200 0.223 0.000 1.169 37 S HN 0.635 nan 8.310 nan 0.000 0.501 38 A N 0.356 123.280 122.820 0.173 0.000 2.592 38 A HA 0.576 4.897 4.320 0.000 0.000 0.290 38 A C -0.296 177.335 177.584 0.078 0.000 0.998 38 A CA -0.463 51.650 52.037 0.126 0.000 0.983 38 A CB -0.781 18.281 19.000 0.104 0.000 1.240 38 A HN 0.722 nan 8.150 nan 0.000 0.535 39 N N -0.880 117.857 118.700 0.061 0.000 2.262 39 N HA 0.566 5.307 4.740 0.000 0.000 0.295 39 N C -1.335 174.074 175.510 -0.169 0.000 1.161 39 N CA -0.554 52.400 53.050 -0.159 0.000 0.767 39 N CB 2.165 40.298 38.487 -0.590 0.000 1.499 39 N HN 0.160 nan 8.380 nan 0.000 0.476 40 L N 2.199 123.327 121.223 -0.157 0.000 2.260 40 L HA 0.503 4.843 4.340 0.000 0.000 0.289 40 L C -1.612 175.149 176.870 -0.182 0.000 1.057 40 L CA -0.389 54.388 54.840 -0.105 0.000 0.811 40 L CB -0.229 41.814 42.059 -0.026 0.000 1.184 40 L HN 0.522 nan 8.230 nan 0.000 0.429 41 W N 5.391 126.704 121.300 0.021 0.000 2.376 41 W HA 0.655 5.315 4.660 -0.000 0.000 0.312 41 W C -0.767 175.762 176.519 0.016 0.000 1.060 41 W CA -0.710 56.636 57.345 0.001 0.000 1.221 41 W CB 1.476 30.905 29.460 -0.051 0.000 1.281 41 W HN 0.195 nan 8.180 nan 0.000 0.456 42 V N 5.488 125.481 119.914 0.132 0.000 2.604 42 V HA 0.502 4.623 4.120 0.000 0.000 0.305 42 V C -1.995 174.114 176.094 0.025 0.000 1.043 42 V CA -2.520 59.726 62.300 -0.091 0.000 0.888 42 V CB 2.211 33.703 31.823 -0.553 0.000 0.995 42 V HN 0.263 nan 8.190 nan 0.000 0.429 43 P HA 0.244 nan 4.420 nan 0.000 0.286 43 P C -0.488 176.952 177.300 0.234 0.000 1.269 43 P CA -0.036 63.157 63.100 0.155 0.000 0.787 43 P CB 1.363 33.202 31.700 0.231 0.000 0.920 44 S N 1.614 117.428 115.700 0.190 0.000 2.687 44 S HA 0.226 4.696 4.470 0.000 0.000 0.283 44 S C 1.526 176.215 174.600 0.147 0.000 1.170 44 S CA -0.460 57.872 58.200 0.219 0.000 1.008 44 S CB 0.693 64.007 63.200 0.191 0.000 1.026 44 S HN 0.286 nan 8.310 nan 0.000 0.541 45 V N -0.472 119.504 119.914 0.104 0.000 2.546 45 V HA -0.125 3.995 4.120 0.000 0.000 0.254 45 V C 2.062 178.192 176.094 0.059 0.000 1.076 45 V CA 1.950 64.286 62.300 0.059 0.000 1.087 45 V CB -1.310 30.520 31.823 0.012 0.000 0.674 45 V HN 0.928 nan 8.190 nan 0.000 0.470 46 K N -0.431 120.018 120.400 0.080 0.000 2.555 46 K HA 0.091 4.411 4.320 0.000 0.000 0.193 46 K C 0.730 177.382 176.600 0.087 0.000 1.032 46 K CA 0.476 56.817 56.287 0.090 0.000 1.004 46 K CB -0.263 32.323 32.500 0.143 0.000 0.804 46 K HN 0.691 nan 8.250 nan 0.000 0.496 47 c N 1.256 119.905 118.600 0.081 0.000 2.265 47 c HA 0.224 4.794 4.570 0.000 0.000 0.332 47 c C 1.804 175.927 174.090 0.055 0.000 1.248 47 c CA -0.477 55.895 56.329 0.071 0.000 1.727 47 c CB 0.172 42.727 42.510 0.076 0.000 2.348 47 c HN 0.583 nan 8.230 nan 0.000 0.519 48 T N 2.048 116.629 114.554 0.046 0.000 2.976 48 T HA 0.045 4.395 4.350 0.000 0.000 0.257 48 T C 0.916 175.635 174.700 0.030 0.000 1.051 48 T CA 0.454 62.574 62.100 0.033 0.000 1.141 48 T CB -0.731 68.154 68.868 0.029 0.000 0.881 48 T HN 0.711 nan 8.240 nan 0.000 0.461 49 T N 2.517 117.093 114.554 0.036 0.000 2.828 49 T HA 0.168 4.518 4.350 0.000 0.000 0.282 49 T C 1.719 176.439 174.700 0.034 0.000 1.031 49 T CA 0.407 62.529 62.100 0.036 0.000 1.136 49 T CB 0.127 69.022 68.868 0.045 0.000 1.057 49 T HN 0.512 nan 8.240 nan 0.000 0.499 50 A N 4.265 127.098 122.820 0.022 0.000 1.940 50 A HA -0.152 4.168 4.320 0.000 0.000 0.221 50 A C 2.552 180.139 177.584 0.005 0.000 1.190 50 A CA 2.505 54.546 52.037 0.007 0.000 0.647 50 A CB -1.429 17.571 19.000 0.000 0.000 0.821 50 A HN 1.021 nan 8.150 nan 0.000 0.457 51 G N -1.012 107.813 108.800 0.042 0.000 2.459 51 G HA2 -0.324 3.636 3.960 0.000 0.000 0.217 51 G HA3 -0.324 3.636 3.960 0.000 0.000 0.217 51 G C 1.625 176.550 174.900 0.041 0.000 1.183 51 G CA 1.345 46.483 45.100 0.064 0.000 0.776 51 G HN 0.562 nan 8.290 nan 0.000 0.552 52 c N 0.004 118.682 118.600 0.129 0.000 2.403 52 c HA -0.045 4.525 4.570 0.000 0.000 0.277 52 c C 2.836 176.927 174.090 0.001 0.000 1.248 52 c CA 0.633 57.025 56.329 0.105 0.000 1.762 52 c CB -1.134 41.440 42.510 0.107 0.000 2.014 52 c HN 0.384 nan 8.230 nan 0.000 0.486 53 L N 1.271 122.483 121.223 -0.018 0.000 2.187 53 L HA -0.145 4.195 4.340 0.000 0.000 0.213 53 L C 2.736 179.546 176.870 -0.100 0.000 1.100 53 L CA 2.340 57.149 54.840 -0.051 0.000 0.765 53 L CB -0.853 41.183 42.059 -0.039 0.000 0.904 53 L HN 0.584 nan 8.230 nan 0.000 0.437 54 T N -4.676 109.799 114.554 -0.131 0.000 3.067 54 T HA 0.041 4.391 4.350 0.000 0.000 0.257 54 T C 0.923 175.475 174.700 -0.247 0.000 1.105 54 T CA 0.017 62.006 62.100 -0.186 0.000 1.104 54 T CB 0.036 68.783 68.868 -0.202 0.000 0.925 54 T HN -0.062 nan 8.240 nan 0.000 0.498 55 K N 1.495 121.759 120.400 -0.226 0.000 2.095 55 K HA 0.367 4.687 4.320 0.000 0.000 0.252 55 K C -0.675 175.796 176.600 -0.216 0.000 0.977 55 K CA -0.692 55.459 56.287 -0.226 0.000 0.900 55 K CB 0.564 32.973 32.500 -0.152 0.000 1.060 55 K HN 0.375 nan 8.250 nan 0.000 0.449 56 H N 0.545 119.523 119.070 -0.153 0.000 2.886 56 H HA 0.149 4.705 4.556 0.000 0.000 0.329 56 H C -0.124 175.176 175.328 -0.047 0.000 1.044 56 H CA 0.374 56.290 56.048 -0.220 0.000 1.456 56 H CB 0.202 29.683 29.762 -0.468 0.000 1.464 56 H HN 0.153 nan 8.280 nan 0.000 0.573 57 L N 2.892 124.172 121.223 0.094 0.000 2.333 57 L HA 0.313 4.653 4.340 0.000 0.000 0.269 57 L C -0.642 176.476 176.870 0.413 0.000 1.010 57 L CA -1.111 53.897 54.840 0.279 0.000 0.818 57 L CB 1.343 43.491 42.059 0.148 0.000 1.306 57 L HN 0.602 nan 8.230 nan 0.000 0.430 58 Y N 1.181 121.722 120.300 0.402 0.000 2.367 58 Y HA 0.235 4.785 4.550 0.000 0.000 0.342 58 Y C -0.530 175.469 175.900 0.164 0.000 0.979 58 Y CA -0.397 57.926 58.100 0.371 0.000 1.161 58 Y CB 0.994 39.605 38.460 0.251 0.000 1.155 58 Y HN 0.454 nan 8.280 nan 0.000 0.503 59 D N 3.945 124.119 120.400 -0.378 0.000 2.473 59 D HA 0.111 4.751 4.640 0.000 0.000 0.226 59 D C 0.758 176.633 176.300 -0.708 0.000 1.089 59 D CA -0.037 53.709 54.000 -0.423 0.000 0.883 59 D CB 1.176 41.877 40.800 -0.165 0.000 1.029 59 D HN 0.698 nan 8.370 nan 0.000 0.517 60 S N 1.377 116.519 115.700 -0.931 0.000 2.402 60 S HA -0.203 4.267 4.470 0.000 0.000 0.229 60 S C 1.893 176.299 174.600 -0.324 0.000 1.021 60 S CA 1.047 58.747 58.200 -0.833 0.000 0.974 60 S CB -0.419 62.002 63.200 -1.299 0.000 0.800 60 S HN 0.395 nan 8.310 nan 0.000 0.484 61 S N 1.584 117.157 115.700 -0.212 0.000 2.584 61 S HA 0.043 4.513 4.470 0.000 0.000 0.240 61 S C 1.285 175.872 174.600 -0.022 0.000 0.975 61 S CA 0.444 58.612 58.200 -0.052 0.000 0.949 61 S CB -0.461 62.717 63.200 -0.037 0.000 0.761 61 S HN 0.609 nan 8.310 nan 0.000 0.536 62 K N 0.797 121.167 120.400 -0.050 0.000 2.373 62 K HA 0.244 4.564 4.320 0.000 0.000 0.202 62 K C 0.064 176.689 176.600 0.041 0.000 1.025 62 K CA 0.009 56.293 56.287 -0.004 0.000 1.115 62 K CB 0.700 33.189 32.500 -0.018 0.000 0.858 62 K HN 0.303 nan 8.250 nan 0.000 0.525 63 S N 0.748 116.490 115.700 0.071 0.000 2.605 63 S HA 0.253 4.724 4.470 0.000 0.000 0.308 63 S C 0.648 175.349 174.600 0.168 0.000 1.113 63 S CA -0.807 57.477 58.200 0.140 0.000 1.049 63 S CB 0.992 64.322 63.200 0.217 0.000 1.001 63 S HN 0.159 nan 8.310 nan 0.000 0.480 64 R N 2.121 122.702 120.500 0.134 0.000 2.241 64 R HA -0.031 4.310 4.340 0.000 0.000 0.224 64 R C 1.362 177.744 176.300 0.137 0.000 1.101 64 R CA 1.578 57.750 56.100 0.120 0.000 0.995 64 R CB -0.544 29.808 30.300 0.087 0.000 0.870 64 R HN 0.770 nan 8.270 nan 0.000 0.463 65 T N -3.486 111.172 114.554 0.174 0.000 3.069 65 T HA 0.009 4.360 4.350 0.000 0.000 0.252 65 T C 0.240 175.072 174.700 0.220 0.000 1.053 65 T CA -0.517 61.682 62.100 0.165 0.000 0.964 65 T CB -0.180 68.777 68.868 0.148 0.000 1.005 65 T HN 0.120 nan 8.240 nan 0.000 0.532 66 Y N 3.123 123.516 120.300 0.154 0.000 2.721 66 Y HA 0.252 4.802 4.550 0.000 0.000 0.329 66 Y C 0.031 176.000 175.900 0.116 0.000 1.211 66 Y CA -0.850 57.359 58.100 0.182 0.000 1.512 66 Y CB 0.062 38.644 38.460 0.203 0.000 1.249 66 Y HN 0.228 nan 8.280 nan 0.000 0.549 67 E N 6.389 126.353 120.200 -0.393 0.000 2.129 67 E HA 0.165 4.515 4.350 0.000 0.000 0.268 67 E C -0.869 175.246 176.600 -0.809 0.000 0.900 67 E CA -1.039 55.063 56.400 -0.497 0.000 0.755 67 E CB 1.095 30.672 29.700 -0.204 0.000 1.117 67 E HN 0.577 nan 8.360 nan 0.000 0.410 68 K N 2.951 122.854 120.400 -0.829 0.000 2.436 68 K HA -0.066 4.254 4.320 0.000 0.000 0.275 68 K C 0.093 176.586 176.600 -0.178 0.000 0.999 68 K CA 0.421 56.450 56.287 -0.429 0.000 0.980 68 K CB 0.681 33.062 32.500 -0.198 0.000 0.919 68 K HN 0.480 nan 8.250 nan 0.000 0.484 69 D N 2.323 122.709 120.400 -0.025 0.000 3.099 69 D HA 0.075 4.715 4.640 0.000 0.000 0.291 69 D C 1.009 177.340 176.300 0.051 0.000 1.209 69 D CA 1.254 55.252 54.000 -0.004 0.000 1.032 69 D CB 0.141 40.944 40.800 0.006 0.000 1.324 69 D HN 0.815 nan 8.370 nan 0.000 0.440 70 G N 0.418 109.318 108.800 0.166 0.000 2.225 70 G HA2 -0.257 3.704 3.960 0.000 0.000 0.254 70 G HA3 -0.257 3.704 3.960 0.000 0.000 0.254 70 G C 0.459 175.439 174.900 0.133 0.000 0.988 70 G CA 0.738 45.884 45.100 0.076 0.000 0.625 70 G HN 0.461 nan 8.290 nan 0.000 0.527 71 T N 3.155 117.823 114.554 0.190 0.000 2.750 71 T HA 0.267 4.617 4.350 0.000 0.000 0.277 71 T C 0.768 175.604 174.700 0.227 0.000 0.996 71 T CA 0.544 62.765 62.100 0.202 0.000 1.195 71 T CB 0.967 69.984 68.868 0.250 0.000 0.963 71 T HN 0.348 nan 8.240 nan 0.000 0.516 72 K N 2.400 122.886 120.400 0.143 0.000 2.440 72 K HA 0.212 4.532 4.320 0.000 0.000 0.270 72 K C -0.573 176.074 176.600 0.078 0.000 0.980 72 K CA 0.035 56.393 56.287 0.117 0.000 0.953 72 K CB 0.527 33.073 32.500 0.077 0.000 0.925 72 K HN 0.399 nan 8.250 nan 0.000 0.497 73 V N 3.130 123.065 119.914 0.034 0.000 2.610 73 V HA 0.156 4.276 4.120 0.000 0.000 0.298 73 V C -0.864 175.246 176.094 0.026 0.000 1.067 73 V CA -0.937 61.352 62.300 -0.019 0.000 0.894 73 V CB 1.697 33.396 31.823 -0.206 0.000 1.015 73 V HN 0.850 nan 8.190 nan 0.000 0.432 74 E N 5.149 125.376 120.200 0.044 0.000 2.222 74 E HA 0.821 5.171 4.350 0.000 0.000 0.267 74 E C -0.971 175.662 176.600 0.055 0.000 0.884 74 E CA -0.794 55.635 56.400 0.048 0.000 0.764 74 E CB 2.602 32.328 29.700 0.044 0.000 1.169 74 E HN 0.634 nan 8.360 nan 0.000 0.413 75 M N 3.593 123.217 119.600 0.041 0.000 2.267 75 M HA 0.394 4.874 4.480 0.000 0.000 0.289 75 M C -1.814 174.506 176.300 0.033 0.000 1.043 75 M CA -0.605 54.714 55.300 0.032 0.000 0.928 75 M CB 1.790 34.380 32.600 -0.017 0.000 1.613 75 M HN 0.768 nan 8.290 nan 0.000 0.450 76 N N 2.340 121.081 118.700 0.068 0.000 2.424 76 N HA 0.311 5.051 4.740 0.000 0.000 0.271 76 N C -0.957 174.654 175.510 0.168 0.000 0.985 76 N CA -0.165 52.940 53.050 0.091 0.000 0.921 76 N CB 1.227 39.754 38.487 0.067 0.000 1.149 76 N HN 0.602 nan 8.380 nan 0.000 0.492 77 Y N 2.914 123.207 120.300 -0.012 0.000 2.624 77 Y HA 0.249 4.800 4.550 0.000 0.000 0.260 77 Y C 1.300 177.208 175.900 0.014 0.000 1.090 77 Y CA 0.698 58.792 58.100 -0.009 0.000 1.347 77 Y CB 0.011 38.449 38.460 -0.037 0.000 1.349 77 Y HN 0.370 nan 8.280 nan 0.000 0.502 78 V N -2.370 117.520 119.914 -0.040 0.000 2.627 78 V HA 0.147 4.267 4.120 0.000 0.000 0.239 78 V C 1.445 177.517 176.094 -0.037 0.000 1.077 78 V CA 1.537 63.768 62.300 -0.114 0.000 1.103 78 V CB 0.150 31.930 31.823 -0.070 0.000 0.802 78 V HN 0.282 nan 8.190 nan 0.000 0.482 79 S N -1.387 114.319 115.700 0.011 0.000 3.369 79 S HA 0.347 4.817 4.470 0.000 0.000 0.251 79 S C 1.058 175.679 174.600 0.034 0.000 1.093 79 S CA 0.355 58.565 58.200 0.016 0.000 0.952 79 S CB 0.168 63.372 63.200 0.007 0.000 0.965 79 S HN 0.629 nan 8.310 nan 0.000 0.436 80 G N 2.290 111.118 108.800 0.046 0.000 2.651 80 G HA2 0.435 4.395 3.960 0.000 0.000 0.260 80 G HA3 0.435 4.395 3.960 0.000 0.000 0.260 80 G C -0.246 174.688 174.900 0.056 0.000 1.216 80 G CA 0.165 45.294 45.100 0.048 0.000 0.913 80 G HN 0.397 nan 8.290 nan 0.000 0.535 81 T N -1.960 112.619 114.554 0.042 0.000 2.829 81 T HA 0.514 4.864 4.350 0.000 0.000 0.282 81 T C -0.296 174.412 174.700 0.013 0.000 0.990 81 T CA -0.724 61.395 62.100 0.032 0.000 1.028 81 T CB 1.850 70.736 68.868 0.029 0.000 0.951 81 T HN 0.301 nan 8.240 nan 0.000 0.460 82 V N 3.568 123.470 119.914 -0.020 0.000 2.370 82 V HA 0.650 4.770 4.120 0.000 0.000 0.279 82 V C 0.314 176.391 176.094 -0.029 0.000 1.029 82 V CA -0.604 61.651 62.300 -0.075 0.000 0.870 82 V CB 0.793 32.476 31.823 -0.234 0.000 0.984 82 V HN 1.199 nan 8.190 nan 0.000 0.451 83 S N 3.220 118.917 115.700 -0.004 0.000 2.570 83 S HA 1.020 5.490 4.470 0.000 0.000 0.286 83 S C -0.277 174.344 174.600 0.036 0.000 1.099 83 S CA -0.060 58.158 58.200 0.031 0.000 0.913 83 S CB 2.472 65.698 63.200 0.043 0.000 1.085 83 S HN 1.356 nan 8.310 nan 0.000 0.480 84 G N 0.506 109.330 108.800 0.039 0.000 2.341 84 G HA2 0.584 4.545 3.960 0.000 0.000 0.299 84 G HA3 0.584 4.545 3.960 0.000 0.000 0.299 84 G C -1.739 173.174 174.900 0.021 0.000 1.274 84 G CA -0.438 44.663 45.100 0.003 0.000 0.853 84 G HN 1.466 nan 8.290 nan 0.000 0.493 85 F N -1.771 118.118 119.950 -0.101 0.000 2.599 85 F HA 0.831 5.358 4.527 0.000 0.000 0.311 85 F C -0.843 174.830 175.800 -0.211 0.000 1.076 85 F CA -1.982 55.942 58.000 -0.127 0.000 0.937 85 F CB 1.127 40.116 39.000 -0.017 0.000 1.282 85 F HN 0.414 nan 8.300 nan 0.000 0.460 86 F N 1.608 121.581 119.950 0.038 0.000 2.529 86 F HA 0.447 4.974 4.527 0.000 0.000 0.365 86 F C 0.751 176.482 175.800 -0.115 0.000 1.102 86 F CA 0.791 58.700 58.000 -0.150 0.000 1.271 86 F CB 0.918 39.834 39.000 -0.141 0.000 1.120 86 F HN 0.599 nan 8.300 nan 0.000 0.579 87 S N 2.246 117.802 115.700 -0.239 0.000 2.704 87 S HA 0.604 5.074 4.470 0.000 0.000 0.296 87 S C -1.154 173.180 174.600 -0.443 0.000 1.138 87 S CA -1.042 56.989 58.200 -0.282 0.000 0.875 87 S CB 2.334 65.275 63.200 -0.432 0.000 1.151 87 S HN 0.535 nan 8.310 nan 0.000 0.500 88 K N 0.854 121.162 120.400 -0.153 0.000 2.464 88 K HA 0.640 4.960 4.320 0.000 0.000 0.253 88 K C -2.064 174.691 176.600 0.259 0.000 0.933 88 K CA -0.422 55.853 56.287 -0.020 0.000 0.801 88 K CB 1.663 34.134 32.500 -0.047 0.000 1.271 88 K HN 0.613 nan 8.250 nan 0.000 0.430 89 D N 2.083 122.722 120.400 0.398 0.000 2.713 89 D HA 0.188 4.828 4.640 0.000 0.000 0.306 89 D C -1.685 174.784 176.300 0.283 0.000 1.299 89 D CA -0.597 53.647 54.000 0.406 0.000 0.823 89 D CB 1.230 42.383 40.800 0.589 0.000 1.353 89 D HN 0.423 nan 8.370 nan 0.000 0.447 90 L N 1.244 122.597 121.223 0.216 0.000 2.410 90 L HA 0.381 4.721 4.340 0.000 0.000 0.273 90 L C -0.808 176.119 176.870 0.096 0.000 1.144 90 L CA 0.144 55.069 54.840 0.142 0.000 0.863 90 L CB 0.633 42.765 42.059 0.122 0.000 1.140 90 L HN 0.158 nan 8.230 nan 0.000 0.463 91 V N 4.263 124.206 119.914 0.049 0.000 2.384 91 V HA 0.402 4.522 4.120 0.000 0.000 0.287 91 V C 0.004 176.070 176.094 -0.045 0.000 1.020 91 V CA -0.585 61.691 62.300 -0.041 0.000 0.850 91 V CB 1.574 33.321 31.823 -0.125 0.000 0.987 91 V HN 0.825 nan 8.190 nan 0.000 0.436 92 T N 4.720 119.263 114.554 -0.018 0.000 2.743 92 T HA 0.495 4.846 4.350 0.000 0.000 0.292 92 T C -0.170 174.517 174.700 -0.022 0.000 0.972 92 T CA -0.404 61.693 62.100 -0.005 0.000 0.967 92 T CB 1.136 70.025 68.868 0.035 0.000 0.926 92 T HN 0.610 nan 8.240 nan 0.000 0.459 93 V N 1.277 121.161 119.914 -0.050 0.000 2.350 93 V HA 0.887 5.007 4.120 0.000 0.000 0.285 93 V C 0.903 176.995 176.094 -0.004 0.000 1.014 93 V CA -0.080 62.191 62.300 -0.048 0.000 0.831 93 V CB 0.165 31.913 31.823 -0.124 0.000 1.000 93 V HN 1.092 nan 8.190 nan 0.000 0.433 94 G N 5.460 114.282 108.800 0.037 0.000 2.574 94 G HA2 -0.377 3.583 3.960 0.000 0.000 0.301 94 G HA3 -0.377 3.583 3.960 0.000 0.000 0.301 94 G C 0.489 175.417 174.900 0.047 0.000 1.166 94 G CA 0.898 46.034 45.100 0.061 0.000 0.971 94 G HN 1.721 nan 8.290 nan 0.000 0.542 95 N N 0.150 118.873 118.700 0.038 0.000 2.328 95 N HA 0.509 5.250 4.740 0.000 0.000 0.247 95 N C 0.158 175.678 175.510 0.018 0.000 1.165 95 N CA -0.392 52.677 53.050 0.031 0.000 0.873 95 N CB 0.287 38.794 38.487 0.033 0.000 1.125 95 N HN 0.535 nan 8.380 nan 0.000 0.513 96 L N -0.080 121.147 121.223 0.006 0.000 2.354 96 L HA 0.573 4.913 4.340 0.000 0.000 0.264 96 L C -0.570 176.292 176.870 -0.013 0.000 1.008 96 L CA -0.860 53.977 54.840 -0.005 0.000 0.819 96 L CB 2.227 44.275 42.059 -0.018 0.000 1.339 96 L HN 0.022 nan 8.230 nan 0.000 0.420 97 S N 2.040 117.735 115.700 -0.009 0.000 2.546 97 S HA 0.863 5.333 4.470 0.000 0.000 0.274 97 S C -1.349 173.251 174.600 -0.000 0.000 1.121 97 S CA -0.604 57.595 58.200 -0.003 0.000 0.887 97 S CB 2.294 65.505 63.200 0.019 0.000 1.094 97 S HN 0.521 nan 8.310 nan 0.000 0.474 98 L N -0.181 121.048 121.223 0.009 0.000 2.611 98 L HA 0.649 4.989 4.340 0.000 0.000 0.260 98 L C -3.258 173.666 176.870 0.090 0.000 0.924 98 L CA -2.218 52.644 54.840 0.036 0.000 0.901 98 L CB 1.532 43.601 42.059 0.017 0.000 1.369 98 L HN 0.274 nan 8.230 nan 0.000 0.415 99 P HA 0.015 nan 4.420 nan 0.000 0.259 99 P C -1.687 175.736 177.300 0.204 0.000 1.163 99 P CA 0.918 64.095 63.100 0.127 0.000 0.760 99 P CB -0.099 31.646 31.700 0.074 0.000 0.762 100 Y N 2.092 122.426 120.300 0.056 0.000 2.441 100 Y HA 0.324 4.874 4.550 0.000 0.000 0.334 100 Y C -0.003 175.960 175.900 0.105 0.000 1.061 100 Y CA -1.197 56.931 58.100 0.046 0.000 1.032 100 Y CB 1.968 40.436 38.460 0.014 0.000 1.266 100 Y HN 0.095 nan 8.280 nan 0.000 0.441 101 K N 6.523 126.647 120.400 -0.460 0.000 2.315 101 K HA 0.291 4.611 4.320 0.000 0.000 0.291 101 K C -1.076 175.399 176.600 -0.208 0.000 1.074 101 K CA 0.003 56.074 56.287 -0.361 0.000 0.936 101 K CB -0.111 32.093 32.500 -0.493 0.000 1.049 101 K HN 0.470 nan 8.250 nan 0.000 0.471 102 F N 2.259 122.172 119.950 -0.062 0.000 2.631 102 F HA 0.633 5.160 4.527 0.000 0.000 0.350 102 F C -0.502 175.216 175.800 -0.137 0.000 1.080 102 F CA -1.468 56.480 58.000 -0.086 0.000 1.026 102 F CB 0.647 39.575 39.000 -0.120 0.000 1.347 102 F HN 0.052 nan 8.300 nan 0.000 0.501 103 I N 1.354 121.826 120.570 -0.162 0.000 2.359 103 I HA 0.246 4.416 4.170 0.000 0.000 0.284 103 I C -0.523 175.500 176.117 -0.157 0.000 1.018 103 I CA -0.442 60.569 61.300 -0.483 0.000 1.173 103 I CB 1.297 38.758 38.000 -0.898 0.000 1.326 103 I HN 0.673 nan 8.210 nan 0.000 0.462 104 E N 5.709 125.694 120.200 -0.359 0.000 2.259 104 E HA 0.344 4.694 4.350 0.000 0.000 0.281 104 E C -1.119 175.259 176.600 -0.370 0.000 1.037 104 E CA -0.428 55.791 56.400 -0.302 0.000 0.854 104 E CB 1.158 30.485 29.700 -0.622 0.000 1.051 104 E HN 0.346 nan 8.360 nan 0.000 0.409 105 V N 6.685 126.531 119.914 -0.114 0.000 2.435 105 V HA 0.181 4.301 4.120 0.000 0.000 0.290 105 V C 0.736 176.824 176.094 -0.011 0.000 1.030 105 V CA -0.573 61.697 62.300 -0.050 0.000 0.881 105 V CB 1.467 33.292 31.823 0.004 0.000 0.983 105 V HN 0.734 nan 8.190 nan 0.000 0.445 106 I N 1.512 122.092 120.570 0.016 0.000 3.883 106 I HA 0.277 4.448 4.170 0.000 0.000 0.305 106 I C 0.381 176.524 176.117 0.043 0.000 1.247 106 I CA 0.724 62.063 61.300 0.065 0.000 1.350 106 I CB 0.143 38.222 38.000 0.132 0.000 1.194 106 I HN 0.664 nan 8.210 nan 0.000 0.441 107 D N 0.719 121.131 120.400 0.020 0.000 2.629 107 D HA 0.339 4.979 4.640 0.000 0.000 0.250 107 D C 0.464 176.747 176.300 -0.029 0.000 1.126 107 D CA -0.026 53.979 54.000 0.009 0.000 0.852 107 D CB 1.657 42.471 40.800 0.024 0.000 1.335 107 D HN 0.057 nan 8.370 nan 0.000 0.518 108 T N -0.347 114.187 114.554 -0.034 0.000 3.040 108 T HA 0.204 4.554 4.350 0.000 0.000 0.266 108 T C 0.217 174.924 174.700 0.012 0.000 1.005 108 T CA -0.588 61.473 62.100 -0.064 0.000 0.906 108 T CB -0.204 68.554 68.868 -0.182 0.000 1.082 108 T HN 0.238 nan 8.240 nan 0.000 0.531 109 N N 2.402 121.116 118.700 0.023 0.000 2.406 109 N HA 0.408 5.148 4.740 0.000 0.000 0.274 109 N C 1.157 176.698 175.510 0.051 0.000 1.249 109 N CA 1.008 54.081 53.050 0.037 0.000 0.951 109 N CB 0.867 39.372 38.487 0.029 0.000 1.241 109 N HN 0.685 nan 8.380 nan 0.000 0.485 110 G N 1.301 110.148 108.800 0.077 0.000 4.077 110 G HA2 -0.231 3.729 3.960 0.000 0.000 0.199 110 G HA3 -0.231 3.729 3.960 0.000 0.000 0.199 110 G C 0.071 175.087 174.900 0.193 0.000 1.302 110 G CA -0.606 44.559 45.100 0.109 0.000 0.918 110 G HN 0.415 nan 8.290 nan 0.000 0.369 111 F N 4.228 124.179 119.950 0.001 0.000 2.778 111 F HA 0.469 4.996 4.527 0.000 0.000 0.295 111 F C 0.244 176.079 175.800 0.059 0.000 1.262 111 F CA -0.419 57.592 58.000 0.018 0.000 1.429 111 F CB -0.330 38.598 39.000 -0.120 0.000 1.072 111 F HN 0.011 nan 8.300 nan 0.000 0.514 112 E N 0.503 120.714 120.200 0.019 0.000 2.299 112 E HA 0.323 4.673 4.350 0.000 0.000 0.265 112 E C -1.866 174.718 176.600 -0.027 0.000 0.911 112 E CA -1.740 54.636 56.400 -0.039 0.000 0.789 112 E CB 1.193 30.896 29.700 0.006 0.000 1.246 112 E HN -0.013 nan 8.360 nan 0.000 0.427 113 P HA 0.115 nan 4.420 nan 0.000 0.257 113 P C 0.794 178.031 177.300 -0.106 0.000 1.325 113 P CA 0.161 63.227 63.100 -0.056 0.000 0.850 113 P CB 0.186 31.867 31.700 -0.031 0.000 1.324 114 T N -0.584 113.875 114.554 -0.159 0.000 2.620 114 T HA -0.290 4.060 4.350 0.000 0.000 0.267 114 T C 1.487 176.017 174.700 -0.283 0.000 1.044 114 T CA 1.728 63.694 62.100 -0.224 0.000 1.161 114 T CB -1.194 67.447 68.868 -0.377 0.000 0.862 114 T HN 0.196 nan 8.240 nan 0.000 0.438 115 Y N 1.326 121.249 120.300 -0.628 0.000 2.145 115 Y HA -0.206 4.344 4.550 0.000 0.000 0.286 115 Y C 2.832 178.496 175.900 -0.394 0.000 1.145 115 Y CA 1.627 59.369 58.100 -0.597 0.000 1.148 115 Y CB -0.365 37.806 38.460 -0.481 0.000 0.981 115 Y HN 0.150 nan 8.280 nan 0.000 0.507 116 T N 0.454 114.860 114.554 -0.246 0.000 2.777 116 T HA -0.190 4.160 4.350 0.000 0.000 0.266 116 T C 2.036 176.599 174.700 -0.228 0.000 1.040 116 T CA 1.112 63.066 62.100 -0.243 0.000 1.141 116 T CB -0.722 68.077 68.868 -0.115 0.000 0.868 116 T HN 0.514 nan 8.240 nan 0.000 0.444 117 A N 1.149 123.871 122.820 -0.163 0.000 1.849 117 A HA -0.058 4.263 4.320 0.000 0.000 0.217 117 A C 1.803 179.297 177.584 -0.151 0.000 1.202 117 A CA 1.530 53.506 52.037 -0.103 0.000 0.629 117 A CB -0.937 18.039 19.000 -0.040 0.000 0.834 117 A HN 0.439 nan 8.150 nan 0.000 0.447 118 S N -1.564 114.020 115.700 -0.192 0.000 2.669 118 S HA 0.385 4.855 4.470 0.000 0.000 0.270 118 S C 0.761 175.110 174.600 -0.419 0.000 1.225 118 S CA 0.180 58.217 58.200 -0.271 0.000 0.991 118 S CB 0.680 63.901 63.200 0.036 0.000 0.987 118 S HN 0.704 nan 8.310 nan 0.000 0.552 119 T N 1.429 115.682 114.554 -0.501 0.000 3.218 119 T HA 0.436 4.786 4.350 0.000 0.000 0.241 119 T C -0.340 174.064 174.700 -0.493 0.000 0.929 119 T CA -0.644 61.187 62.100 -0.449 0.000 0.979 119 T CB -1.304 67.369 68.868 -0.325 0.000 1.129 119 T HN 0.427 nan 8.240 nan 0.000 0.559 120 F N -1.080 118.479 119.950 -0.652 0.000 2.561 120 F HA 0.736 5.263 4.527 0.000 0.000 0.321 120 F C 0.072 175.663 175.800 -0.348 0.000 1.065 120 F CA -1.557 56.064 58.000 -0.631 0.000 0.934 120 F CB 1.336 39.886 39.000 -0.751 0.000 1.215 120 F HN -0.165 nan 8.300 nan 0.000 0.471 121 D N 1.238 121.509 120.400 -0.214 0.000 2.269 121 D HA 0.250 4.890 4.640 0.000 0.000 0.220 121 D C 0.814 177.181 176.300 0.110 0.000 0.962 121 D CA 1.055 54.990 54.000 -0.107 0.000 0.884 121 D CB 0.361 41.191 40.800 0.050 0.000 1.023 121 D HN 0.761 nan 8.370 nan 0.000 0.484 122 G N -0.189 108.686 108.800 0.125 0.000 2.975 122 G HA2 0.644 4.604 3.960 0.000 0.000 0.291 122 G HA3 0.644 4.604 3.960 0.000 0.000 0.291 122 G C -1.425 173.868 174.900 0.655 0.000 1.334 122 G CA -0.605 44.734 45.100 0.398 0.000 0.843 122 G HN 0.001 nan 8.290 nan 0.000 0.548 123 I N 0.303 121.232 120.570 0.598 0.000 2.498 123 I HA 0.399 4.569 4.170 0.000 0.000 0.290 123 I C -0.943 175.407 176.117 0.389 0.000 1.032 123 I CA -0.557 61.009 61.300 0.444 0.000 1.073 123 I CB 2.388 40.523 38.000 0.225 0.000 1.251 123 I HN 0.248 nan 8.210 nan 0.000 0.426 124 L N 6.118 127.442 121.223 0.169 0.000 2.277 124 L HA 0.639 4.979 4.340 0.000 0.000 0.284 124 L C 0.531 177.409 176.870 0.013 0.000 1.028 124 L CA -0.226 54.575 54.840 -0.066 0.000 0.835 124 L CB 0.832 42.686 42.059 -0.342 0.000 1.215 124 L HN 0.721 nan 8.230 nan 0.000 0.425 125 G N 4.359 113.198 108.800 0.065 0.000 2.527 125 G HA2 0.401 4.361 3.960 0.000 0.000 0.248 125 G HA3 0.401 4.361 3.960 0.000 0.000 0.248 125 G C -0.059 174.855 174.900 0.023 0.000 1.231 125 G CA -0.383 44.773 45.100 0.093 0.000 0.838 125 G HN 0.712 nan 8.290 nan 0.000 0.570 126 L N 1.777 123.051 121.223 0.086 0.000 3.483 126 L HA 0.288 4.628 4.340 0.000 0.000 0.327 126 L C 1.356 178.500 176.870 0.456 0.000 1.318 126 L CA -0.375 54.508 54.840 0.073 0.000 0.979 126 L CB 0.483 42.362 42.059 -0.301 0.000 1.404 126 L HN 0.705 nan 8.230 nan 0.000 0.615 127 G N -0.785 108.244 108.800 0.381 0.000 2.504 127 G HA2 0.238 4.198 3.960 0.000 0.000 0.257 127 G HA3 0.238 4.198 3.960 0.000 0.000 0.257 127 G C -1.182 173.859 174.900 0.235 0.000 1.451 127 G CA -0.242 45.099 45.100 0.401 0.000 1.059 127 G HN 0.020 nan 8.290 nan 0.000 0.550 128 W N -1.002 120.308 121.300 0.017 0.000 2.415 128 W HA 0.521 5.181 4.660 0.000 0.000 0.355 128 W C 1.690 178.214 176.519 0.009 0.000 1.161 128 W CA -0.641 56.717 57.345 0.022 0.000 1.315 128 W CB 1.580 30.959 29.460 -0.136 0.000 1.261 128 W HN 0.554 nan 8.180 nan 0.000 0.636 129 K N 0.283 120.846 120.400 0.272 0.000 2.020 129 K HA -0.237 4.083 4.320 0.000 0.000 0.212 129 K C 0.940 177.598 176.600 0.097 0.000 1.050 129 K CA 2.196 58.564 56.287 0.134 0.000 0.929 129 K CB -0.194 32.379 32.500 0.121 0.000 0.714 129 K HN 0.405 nan 8.250 nan 0.000 0.443 130 D N 0.498 120.963 120.400 0.109 0.000 2.403 130 D HA -0.107 4.533 4.640 0.000 0.000 0.227 130 D C 1.309 177.612 176.300 0.005 0.000 0.995 130 D CA 0.493 54.517 54.000 0.040 0.000 0.928 130 D CB 0.171 40.980 40.800 0.015 0.000 0.887 130 D HN 0.190 nan 8.370 nan 0.000 0.529 131 L N -0.174 121.057 121.223 0.013 0.000 2.590 131 L HA 0.140 4.480 4.340 0.000 0.000 0.227 131 L C 0.489 177.370 176.870 0.019 0.000 1.099 131 L CA 0.127 54.944 54.840 -0.038 0.000 0.872 131 L CB 0.056 42.041 42.059 -0.124 0.000 1.088 131 L HN -0.189 nan 8.230 nan 0.000 0.479 132 S N -0.542 115.181 115.700 0.039 0.000 2.617 132 S HA 0.452 4.922 4.470 0.000 0.000 0.269 132 S C 0.143 174.772 174.600 0.049 0.000 1.292 132 S CA -0.638 57.588 58.200 0.043 0.000 1.010 132 S CB 0.882 64.097 63.200 0.025 0.000 0.944 132 S HN 0.128 nan 8.310 nan 0.000 0.536 133 I N 1.831 122.443 120.570 0.070 0.000 2.416 133 I HA 0.434 4.604 4.170 0.000 0.000 0.288 133 I C 1.320 177.536 176.117 0.166 0.000 1.051 133 I CA 0.447 61.818 61.300 0.119 0.000 1.375 133 I CB 0.376 38.439 38.000 0.106 0.000 1.407 133 I HN 1.095 nan 8.210 nan 0.000 0.516 134 G N 3.849 112.694 108.800 0.076 0.000 2.198 134 G HA2 -0.316 3.644 3.960 0.000 0.000 0.260 134 G HA3 -0.316 3.644 3.960 0.000 0.000 0.260 134 G C 0.568 175.364 174.900 -0.173 0.000 1.025 134 G CA 0.253 45.296 45.100 -0.094 0.000 0.769 134 G HN 0.729 nan 8.290 nan 0.000 0.507 135 S N -2.258 113.392 115.700 -0.084 0.000 3.559 135 S HA -0.214 4.256 4.470 0.000 0.000 0.369 135 S C 1.011 175.534 174.600 -0.129 0.000 0.987 135 S CA 0.821 58.972 58.200 -0.081 0.000 1.187 135 S CB -1.503 61.654 63.200 -0.072 0.000 0.914 135 S HN 1.904 nan 8.310 nan 0.000 0.480 136 V N 0.158 119.981 119.914 -0.152 0.000 2.740 136 V HA 0.237 4.357 4.120 0.000 0.000 0.303 136 V C 0.876 176.910 176.094 -0.099 0.000 1.054 136 V CA -0.657 61.524 62.300 -0.198 0.000 1.106 136 V CB 0.600 32.274 31.823 -0.250 0.000 0.957 136 V HN 0.321 nan 8.190 nan 0.000 0.486 137 D N 4.332 124.673 120.400 -0.099 0.000 2.351 137 D HA 0.276 4.916 4.640 0.000 0.000 0.251 137 D C -2.374 173.950 176.300 0.040 0.000 1.137 137 D CA -1.027 52.947 54.000 -0.044 0.000 0.879 137 D CB 1.551 42.318 40.800 -0.055 0.000 1.181 137 D HN 0.415 nan 8.370 nan 0.000 0.448 138 P HA -0.015 nan 4.420 nan 0.000 0.264 138 P C 1.307 178.543 177.300 -0.106 0.000 1.179 138 P CA 0.072 63.123 63.100 -0.083 0.000 0.763 138 P CB 0.620 32.123 31.700 -0.329 0.000 0.806 139 I N 2.038 122.493 120.570 -0.191 0.000 2.248 139 I HA -0.249 3.922 4.170 0.000 0.000 0.248 139 I C 1.939 177.905 176.117 -0.252 0.000 1.107 139 I CA 1.448 62.505 61.300 -0.405 0.000 1.373 139 I CB -0.636 36.994 38.000 -0.617 0.000 1.055 139 I HN 0.177 nan 8.210 nan 0.000 0.418 140 V N 0.549 120.330 119.914 -0.222 0.000 2.548 140 V HA -0.155 3.965 4.120 0.000 0.000 0.249 140 V C 2.426 178.401 176.094 -0.200 0.000 1.055 140 V CA 1.117 63.343 62.300 -0.123 0.000 1.065 140 V CB -0.016 31.901 31.823 0.157 0.000 0.681 140 V HN 0.239 nan 8.190 nan 0.000 0.462 141 V N -0.414 119.270 119.914 -0.383 0.000 2.323 141 V HA -0.193 3.927 4.120 0.000 0.000 0.244 141 V C 2.480 178.484 176.094 -0.150 0.000 1.041 141 V CA 1.880 63.983 62.300 -0.328 0.000 1.025 141 V CB -0.532 31.030 31.823 -0.434 0.000 0.656 141 V HN 0.491 nan 8.190 nan 0.000 0.451 142 E N 0.571 120.709 120.200 -0.103 0.000 2.049 142 E HA -0.233 4.117 4.350 0.000 0.000 0.198 142 E C 2.073 178.649 176.600 -0.040 0.000 1.007 142 E CA 1.710 58.090 56.400 -0.034 0.000 0.809 142 E CB -0.556 29.172 29.700 0.047 0.000 0.749 142 E HN 0.507 nan 8.360 nan 0.000 0.450 143 L N 0.142 121.329 121.223 -0.060 0.000 2.043 143 L HA -0.270 4.070 4.340 0.000 0.000 0.212 143 L C 2.451 179.306 176.870 -0.026 0.000 1.075 143 L CA 1.665 56.479 54.840 -0.044 0.000 0.752 143 L CB -0.520 41.505 42.059 -0.056 0.000 0.891 143 L HN 0.107 nan 8.230 nan 0.000 0.432 144 K N 0.516 120.898 120.400 -0.030 0.000 2.002 144 K HA -0.167 4.153 4.320 0.000 0.000 0.209 144 K C 1.838 178.431 176.600 -0.011 0.000 1.048 144 K CA 1.621 57.900 56.287 -0.012 0.000 0.930 144 K CB -0.271 32.223 32.500 -0.010 0.000 0.714 144 K HN 0.168 nan 8.250 nan 0.000 0.438 145 N N 0.935 119.622 118.700 -0.022 0.000 2.205 145 N HA -0.149 4.591 4.740 0.000 0.000 0.186 145 N C 0.886 176.391 175.510 -0.007 0.000 1.015 145 N CA 1.181 54.223 53.050 -0.014 0.000 0.862 145 N CB -0.081 38.394 38.487 -0.021 0.000 0.986 145 N HN 0.475 nan 8.380 nan 0.000 0.429 146 Q N 0.552 120.348 119.800 -0.007 0.000 2.247 146 Q HA 0.200 4.540 4.340 0.000 0.000 0.205 146 Q C -0.397 175.603 176.000 0.001 0.000 0.896 146 Q CA -0.244 55.558 55.803 -0.002 0.000 0.950 146 Q CB 0.050 28.788 28.738 -0.000 0.000 1.054 146 Q HN 0.247 nan 8.270 nan 0.000 0.482 147 N N 0.584 119.285 118.700 0.001 0.000 2.708 147 N HA -0.218 4.522 4.740 0.000 0.000 0.251 147 N C 0.178 175.692 175.510 0.006 0.000 1.123 147 N CA 1.087 54.141 53.050 0.005 0.000 0.739 147 N CB -0.707 37.784 38.487 0.006 0.000 1.113 147 N HN 0.376 nan 8.380 nan 0.000 0.561 148 K N 0.264 120.667 120.400 0.003 0.000 2.418 148 K HA 0.175 4.495 4.320 0.000 0.000 0.195 148 K C 1.073 177.678 176.600 0.008 0.000 1.035 148 K CA 0.747 57.036 56.287 0.004 0.000 1.003 148 K CB 0.294 32.793 32.500 -0.002 0.000 0.793 148 K HN 0.522 nan 8.250 nan 0.000 0.494 149 I N -2.772 117.804 120.570 0.011 0.000 2.913 149 I HA 0.289 4.459 4.170 0.000 0.000 0.302 149 I C -0.695 175.436 176.117 0.024 0.000 1.246 149 I CA -1.006 60.307 61.300 0.021 0.000 1.010 149 I CB 2.333 40.349 38.000 0.027 0.000 1.259 149 I HN -0.210 nan 8.210 nan 0.000 0.434 150 E N 1.200 121.418 120.200 0.031 0.000 2.498 150 E HA 0.322 4.672 4.350 0.000 0.000 0.203 150 E C -0.676 175.948 176.600 0.040 0.000 1.013 150 E CA -0.111 56.307 56.400 0.031 0.000 0.927 150 E CB -0.012 29.704 29.700 0.026 0.000 1.012 150 E HN 0.521 nan 8.360 nan 0.000 0.482 151 N N 0.989 119.720 118.700 0.052 0.000 2.352 151 N HA 0.399 5.139 4.740 0.000 0.000 0.291 151 N C -1.155 174.406 175.510 0.086 0.000 1.040 151 N CA -0.514 52.575 53.050 0.066 0.000 0.864 151 N CB 1.960 40.489 38.487 0.071 0.000 1.440 151 N HN 0.126 nan 8.380 nan 0.000 0.483 152 A N 2.558 125.437 122.820 0.099 0.000 3.026 152 A HA 0.377 4.697 4.320 0.000 0.000 0.272 152 A C -0.100 177.641 177.584 0.262 0.000 1.782 152 A CA 0.050 52.178 52.037 0.151 0.000 1.451 152 A CB -1.219 17.844 19.000 0.105 0.000 1.081 152 A HN 0.555 nan 8.150 nan 0.000 0.611 153 L N -1.223 120.132 121.223 0.220 0.000 2.540 153 L HA 1.015 5.355 4.340 0.000 0.000 0.256 153 L C -0.862 176.121 176.870 0.188 0.000 1.001 153 L CA -1.186 53.741 54.840 0.144 0.000 0.843 153 L CB 1.188 43.272 42.059 0.042 0.000 1.436 153 L HN 0.368 nan 8.230 nan 0.000 0.410 154 F N -1.502 118.437 119.950 -0.017 0.000 2.613 154 F HA 0.984 5.512 4.527 0.000 0.000 0.314 154 F C -0.427 175.294 175.800 -0.132 0.000 1.075 154 F CA -0.214 57.721 58.000 -0.108 0.000 0.945 154 F CB 1.762 40.633 39.000 -0.214 0.000 1.310 154 F HN 0.832 nan 8.300 nan 0.000 0.467 155 T N -0.877 113.667 114.554 -0.015 0.000 2.893 155 T HA 0.690 5.040 4.350 0.000 0.000 0.291 155 T C -1.474 173.105 174.700 -0.203 0.000 1.028 155 T CA -0.615 61.393 62.100 -0.154 0.000 0.995 155 T CB 1.455 70.263 68.868 -0.100 0.000 1.051 155 T HN 0.589 nan 8.240 nan 0.000 0.470 156 F N 2.326 122.276 119.950 -0.000 0.000 2.426 156 F HA 0.520 5.047 4.527 0.000 0.000 0.348 156 F C -0.750 175.090 175.800 0.066 0.000 1.124 156 F CA -1.056 56.968 58.000 0.040 0.000 1.008 156 F CB 1.655 40.717 39.000 0.102 0.000 1.139 156 F HN 0.718 nan 8.300 nan 0.000 0.452 157 Y N 5.991 126.373 120.300 0.135 0.000 2.447 157 Y HA 0.490 5.040 4.550 0.000 0.000 0.325 157 Y C -1.116 174.813 175.900 0.047 0.000 0.976 157 Y CA -0.991 57.177 58.100 0.114 0.000 1.280 157 Y CB 0.487 38.839 38.460 -0.181 0.000 1.104 157 Y HN 0.377 nan 8.280 nan 0.000 0.486 158 L N 8.045 129.103 121.223 -0.276 0.000 2.439 158 L HA 0.310 4.650 4.340 0.000 0.000 0.269 158 L C -1.887 174.719 176.870 -0.439 0.000 1.179 158 L CA -1.829 52.745 54.840 -0.442 0.000 0.828 158 L CB 0.661 42.471 42.059 -0.416 0.000 1.106 158 L HN 0.495 nan 8.230 nan 0.000 0.467 159 P HA 0.076 nan 4.420 nan 0.000 0.270 159 P C -0.874 176.176 177.300 -0.416 0.000 1.223 159 P CA -0.176 62.720 63.100 -0.340 0.000 0.785 159 P CB 1.127 32.700 31.700 -0.212 0.000 0.923 160 V N 2.247 121.782 119.914 -0.631 0.000 2.443 160 V HA 0.147 4.268 4.120 0.000 0.000 0.293 160 V C 0.223 176.153 176.094 -0.273 0.000 1.021 160 V CA -0.690 61.361 62.300 -0.414 0.000 0.848 160 V CB 0.676 32.229 31.823 -0.450 0.000 0.998 160 V HN 0.618 nan 8.190 nan 0.000 0.424 161 H N 4.843 123.796 119.070 -0.196 0.000 3.064 161 H HA 0.065 4.622 4.556 0.000 0.000 0.329 161 H C 1.005 176.256 175.328 -0.128 0.000 1.020 161 H CA 1.987 57.950 56.048 -0.142 0.000 1.402 161 H CB 0.365 30.059 29.762 -0.112 0.000 1.379 161 H HN 0.848 nan 8.280 nan 0.000 0.594 162 D N 1.758 121.860 120.400 -0.496 0.000 2.614 162 D HA -0.260 4.380 4.640 0.000 0.000 0.182 162 D C 1.093 177.305 176.300 -0.147 0.000 1.067 162 D CA 1.976 55.805 54.000 -0.285 0.000 1.053 162 D CB -0.479 40.231 40.800 -0.149 0.000 1.117 162 D HN 0.684 nan 8.370 nan 0.000 0.438 163 K N -0.423 119.893 120.400 -0.139 0.000 2.121 163 K HA 0.056 4.376 4.320 0.000 0.000 0.203 163 K C 0.902 177.532 176.600 0.051 0.000 1.041 163 K CA 1.219 57.481 56.287 -0.041 0.000 0.969 163 K CB 0.274 32.767 32.500 -0.011 0.000 0.799 163 K HN 0.554 nan 8.250 nan 0.000 0.456 164 H N -2.882 116.173 119.070 -0.025 0.000 3.024 164 H HA 0.246 4.803 4.556 0.000 0.000 0.324 164 H C -0.935 174.386 175.328 -0.012 0.000 1.347 164 H CA -0.853 55.205 56.048 0.018 0.000 1.182 164 H CB 1.097 30.924 29.762 0.108 0.000 1.889 164 H HN -0.144 nan 8.280 nan 0.000 0.528 165 T N -0.141 114.530 114.554 0.196 0.000 2.754 165 T HA 0.601 4.952 4.350 0.000 0.000 0.286 165 T C 0.599 175.403 174.700 0.173 0.000 0.997 165 T CA 0.341 62.480 62.100 0.064 0.000 0.982 165 T CB 0.260 69.114 68.868 -0.022 0.000 1.027 165 T HN 0.919 nan 8.240 nan 0.000 0.529 166 G N -0.077 108.668 108.800 -0.092 0.000 3.042 166 G HA2 0.726 4.686 3.960 0.000 0.000 0.278 166 G HA3 0.726 4.686 3.960 0.000 0.000 0.278 166 G C -1.909 172.802 174.900 -0.315 0.000 1.371 166 G CA -0.678 44.412 45.100 -0.018 0.000 1.009 166 G HN 0.565 nan 8.290 nan 0.000 0.523 167 F N -1.128 118.915 119.950 0.155 0.000 2.628 167 F HA 0.440 4.967 4.527 0.000 0.000 0.309 167 F C -0.608 175.197 175.800 0.009 0.000 1.108 167 F CA -0.699 57.354 58.000 0.087 0.000 0.971 167 F CB 2.478 41.532 39.000 0.090 0.000 1.279 167 F HN 0.413 nan 8.300 nan 0.000 0.441 168 L N 2.664 124.004 121.223 0.195 0.000 2.264 168 L HA 0.690 5.030 4.340 0.000 0.000 0.289 168 L C -0.403 176.484 176.870 0.029 0.000 1.044 168 L CA 0.370 55.164 54.840 -0.076 0.000 0.807 168 L CB 1.031 42.989 42.059 -0.169 0.000 1.192 168 L HN 0.593 nan 8.230 nan 0.000 0.425 169 T N 6.630 121.188 114.554 0.007 0.000 2.797 169 T HA 0.600 4.950 4.350 0.000 0.000 0.279 169 T C -0.174 174.579 174.700 0.089 0.000 0.991 169 T CA -0.167 61.998 62.100 0.107 0.000 0.979 169 T CB 0.825 69.828 68.868 0.225 0.000 0.943 169 T HN 0.443 nan 8.240 nan 0.000 0.444 170 I N 2.251 122.868 120.570 0.079 0.000 2.354 170 I HA 0.543 4.713 4.170 0.000 0.000 0.292 170 I C 1.192 177.362 176.117 0.088 0.000 0.989 170 I CA -0.194 61.158 61.300 0.086 0.000 1.188 170 I CB 1.504 39.520 38.000 0.027 0.000 1.342 170 I HN 0.933 nan 8.210 nan 0.000 0.457 171 G N 4.027 112.891 108.800 0.107 0.000 2.218 171 G HA2 -0.063 3.897 3.960 0.000 0.000 0.216 171 G HA3 -0.063 3.897 3.960 0.000 0.000 0.216 171 G C 0.209 175.161 174.900 0.087 0.000 0.994 171 G CA -0.278 44.874 45.100 0.086 0.000 0.637 171 G HN 1.196 nan 8.290 nan 0.000 0.505 172 G N -0.972 107.892 108.800 0.105 0.000 2.547 172 G HA2 0.596 4.556 3.960 0.000 0.000 0.291 172 G HA3 0.596 4.556 3.960 0.000 0.000 0.291 172 G C -1.169 173.831 174.900 0.166 0.000 1.471 172 G CA -0.524 44.645 45.100 0.115 0.000 0.798 172 G HN 0.743 nan 8.290 nan 0.000 0.504 173 I N 0.985 121.668 120.570 0.189 0.000 2.342 173 I HA 0.272 4.442 4.170 0.000 0.000 0.291 173 I C 0.059 176.319 176.117 0.238 0.000 1.010 173 I CA -0.254 61.223 61.300 0.295 0.000 1.308 173 I CB 1.431 39.610 38.000 0.299 0.000 1.400 173 I HN 0.337 nan 8.210 nan 0.000 0.488 174 E N 5.398 125.749 120.200 0.252 0.000 2.134 174 E HA 0.124 4.474 4.350 0.000 0.000 0.278 174 E C 0.286 176.802 176.600 -0.139 0.000 0.959 174 E CA -0.503 55.881 56.400 -0.027 0.000 0.783 174 E CB 1.630 31.173 29.700 -0.261 0.000 1.095 174 E HN 0.420 nan 8.360 nan 0.000 0.399 175 E N 2.698 122.801 120.200 -0.162 0.000 2.208 175 E HA -0.254 4.096 4.350 0.000 0.000 0.202 175 E C 1.868 178.127 176.600 -0.568 0.000 1.014 175 E CA 1.507 57.700 56.400 -0.344 0.000 0.819 175 E CB -0.050 29.484 29.700 -0.276 0.000 0.735 175 E HN 0.549 nan 8.360 nan 0.000 0.469 176 R N -0.947 119.191 120.500 -0.605 0.000 2.235 176 R HA -0.038 4.303 4.340 0.000 0.000 0.213 176 R C 1.715 177.597 176.300 -0.697 0.000 1.059 176 R CA 1.054 56.770 56.100 -0.642 0.000 0.997 176 R CB -0.585 29.320 30.300 -0.658 0.000 0.884 176 R HN 0.190 nan 8.270 nan 0.000 0.462 177 F N 0.422 119.999 119.950 -0.622 0.000 2.780 177 F HA 0.124 4.651 4.527 0.000 0.000 0.299 177 F C 0.539 175.983 175.800 -0.593 0.000 1.146 177 F CA -0.253 57.219 58.000 -0.880 0.000 1.428 177 F CB 0.145 38.475 39.000 -1.116 0.000 1.115 177 F HN 0.066 nan 8.300 nan 0.000 0.583 178 Y N -0.575 119.451 120.300 -0.458 0.000 2.677 178 Y HA 0.663 5.213 4.550 0.000 0.000 0.334 178 Y C -1.084 174.742 175.900 -0.123 0.000 1.154 178 Y CA -1.922 56.034 58.100 -0.239 0.000 1.070 178 Y CB 0.909 39.238 38.460 -0.218 0.000 1.294 178 Y HN -0.017 nan 8.280 nan 0.000 0.475 179 E N 0.796 121.057 120.200 0.100 0.000 2.390 179 E HA 0.611 4.961 4.350 0.000 0.000 0.277 179 E C -0.318 176.388 176.600 0.177 0.000 0.939 179 E CA -0.980 55.432 56.400 0.020 0.000 0.769 179 E CB 2.145 31.842 29.700 -0.005 0.000 1.251 179 E HN 1.623 nan 8.360 nan 0.000 0.450 180 G N 1.570 110.442 108.800 0.121 0.000 2.760 180 G HA2 -0.133 3.828 3.960 0.000 0.000 0.246 180 G HA3 -0.133 3.828 3.960 0.000 0.000 0.246 180 G C -2.571 172.461 174.900 0.220 0.000 1.359 180 G CA -0.452 44.736 45.100 0.147 0.000 0.861 180 G HN 0.651 nan 8.290 nan 0.000 0.541 181 P HA 0.453 nan 4.420 nan 0.000 0.274 181 P C -0.320 177.081 177.300 0.168 0.000 1.237 181 P CA -0.416 62.790 63.100 0.176 0.000 0.793 181 P CB 1.012 32.783 31.700 0.118 0.000 0.977 182 L N 2.151 123.435 121.223 0.103 0.000 2.280 182 L HA 0.382 4.722 4.340 0.000 0.000 0.287 182 L C 0.064 176.886 176.870 -0.080 0.000 1.023 182 L CA -0.182 54.600 54.840 -0.097 0.000 0.819 182 L CB 0.999 42.900 42.059 -0.264 0.000 1.212 182 L HN 0.507 nan 8.230 nan 0.000 0.420 183 T N 0.235 114.732 114.554 -0.095 0.000 2.888 183 T HA 0.513 4.863 4.350 0.000 0.000 0.284 183 T C -0.752 173.849 174.700 -0.166 0.000 1.017 183 T CA -0.575 61.523 62.100 -0.004 0.000 1.022 183 T CB 1.384 70.320 68.868 0.114 0.000 1.013 183 T HN 0.298 nan 8.240 nan 0.000 0.465 184 Y N 0.478 120.790 120.300 0.021 0.000 2.409 184 Y HA 0.527 5.077 4.550 0.000 0.000 0.339 184 Y C 0.464 176.364 175.900 0.001 0.000 1.033 184 Y CA -0.857 57.232 58.100 -0.018 0.000 1.094 184 Y CB 1.740 40.192 38.460 -0.013 0.000 1.210 184 Y HN 0.592 nan 8.280 nan 0.000 0.456 185 E N 2.898 123.165 120.200 0.113 0.000 2.199 185 E HA 0.268 4.618 4.350 0.000 0.000 0.265 185 E C -1.144 175.505 176.600 0.081 0.000 0.882 185 E CA -0.943 55.499 56.400 0.070 0.000 0.759 185 E CB 2.151 31.848 29.700 -0.005 0.000 1.148 185 E HN 0.542 nan 8.360 nan 0.000 0.412 186 K N 2.203 122.647 120.400 0.073 0.000 2.350 186 K HA 0.234 4.554 4.320 0.000 0.000 0.279 186 K C 0.345 176.971 176.600 0.043 0.000 1.027 186 K CA -0.285 56.042 56.287 0.068 0.000 0.969 186 K CB 0.694 33.215 32.500 0.035 0.000 0.954 186 K HN 0.307 nan 8.250 nan 0.000 0.474 187 L N 3.481 124.740 121.223 0.060 0.000 2.525 187 L HA -0.094 4.246 4.340 0.000 0.000 0.278 187 L C 1.253 178.082 176.870 -0.068 0.000 1.218 187 L CA 0.025 54.867 54.840 0.002 0.000 0.878 187 L CB 0.044 42.070 42.059 -0.055 0.000 1.127 187 L HN 0.783 nan 8.230 nan 0.000 0.492 188 N N 0.390 119.047 118.700 -0.071 0.000 2.280 188 N HA 0.031 4.771 4.740 0.000 0.000 0.192 188 N C -0.384 174.943 175.510 -0.305 0.000 1.109 188 N CA -0.016 52.949 53.050 -0.141 0.000 0.855 188 N CB 0.283 38.730 38.487 -0.068 0.000 0.974 188 N HN 0.671 nan 8.380 nan 0.000 0.482 189 H N -1.395 117.578 119.070 -0.162 0.000 3.151 189 H HA 0.197 4.753 4.556 0.000 0.000 0.333 189 H C -1.767 173.316 175.328 -0.408 0.000 1.093 189 H CA -0.869 55.046 56.048 -0.221 0.000 1.342 189 H CB 1.005 30.682 29.762 -0.142 0.000 1.983 189 H HN 0.000 nan 8.280 nan 0.000 0.503 190 D N 3.752 123.893 120.400 -0.431 0.000 2.508 190 D HA 0.186 4.826 4.640 0.000 0.000 0.224 190 D C 0.009 175.898 176.300 -0.685 0.000 1.171 190 D CA 0.302 53.689 54.000 -1.022 0.000 1.006 190 D CB 0.952 41.139 40.800 -1.022 0.000 1.073 190 D HN 0.301 nan 8.370 nan 0.000 0.513 191 L N 1.353 122.228 121.223 -0.580 0.000 2.033 191 L HA 0.259 4.600 4.340 0.000 0.000 0.115 191 L C -0.765 175.949 176.870 -0.259 0.000 1.480 191 L CA 0.133 54.791 54.840 -0.303 0.000 1.036 191 L CB -0.067 41.840 42.059 -0.255 0.000 2.060 191 L HN 0.095 nan 8.230 nan 0.000 0.464 192 Y N -1.172 119.100 120.300 -0.046 0.000 2.344 192 Y HA 0.264 4.814 4.550 0.000 0.000 0.330 192 Y C -0.842 175.061 175.900 0.005 0.000 1.330 192 Y CA -0.116 58.017 58.100 0.055 0.000 1.479 192 Y CB 0.301 38.800 38.460 0.065 0.000 1.428 192 Y HN 0.088 nan 8.280 nan 0.000 0.544 193 W N 2.077 123.616 121.300 0.399 0.000 2.085 193 W HA 0.385 5.045 4.660 0.000 0.000 0.392 193 W C -0.891 175.709 176.519 0.134 0.000 0.862 193 W CA -0.367 57.161 57.345 0.305 0.000 1.542 193 W CB -0.221 29.490 29.460 0.418 0.000 1.672 193 W HN 0.220 nan 8.180 nan 0.000 0.309 194 Q N 3.516 123.437 119.800 0.202 0.000 2.316 194 Q HA 0.695 5.035 4.340 0.000 0.000 0.264 194 Q C -0.004 176.018 176.000 0.038 0.000 0.987 194 Q CA -0.889 54.963 55.803 0.081 0.000 0.852 194 Q CB 2.177 30.951 28.738 0.060 0.000 1.287 194 Q HN 0.470 nan 8.270 nan 0.000 0.448 195 I N -2.400 118.160 120.570 -0.016 0.000 3.206 195 I HA 0.675 4.845 4.170 0.000 0.000 0.313 195 I C -0.609 175.484 176.117 -0.039 0.000 1.103 195 I CA -1.089 60.193 61.300 -0.030 0.000 0.985 195 I CB 2.467 40.430 38.000 -0.061 0.000 1.240 195 I HN 0.253 nan 8.210 nan 0.000 0.464 196 T N 3.985 118.527 114.554 -0.020 0.000 2.756 196 T HA 0.678 5.029 4.350 0.000 0.000 0.290 196 T C -0.341 174.363 174.700 0.007 0.000 0.985 196 T CA -0.329 61.769 62.100 -0.004 0.000 0.955 196 T CB 0.589 69.461 68.868 0.008 0.000 0.930 196 T HN 0.331 nan 8.240 nan 0.000 0.451 197 L N 2.223 123.450 121.223 0.008 0.000 2.333 197 L HA 0.588 4.928 4.340 0.000 0.000 0.263 197 L C -0.515 176.399 176.870 0.073 0.000 1.014 197 L CA -1.289 53.585 54.840 0.057 0.000 0.820 197 L CB 1.941 44.041 42.059 0.069 0.000 1.352 197 L HN 0.430 nan 8.230 nan 0.000 0.421 198 D N 1.697 122.150 120.400 0.089 0.000 2.274 198 D HA 0.483 5.123 4.640 0.000 0.000 0.239 198 D C -0.374 175.959 176.300 0.054 0.000 1.104 198 D CA -0.029 54.014 54.000 0.072 0.000 0.840 198 D CB 2.077 42.909 40.800 0.055 0.000 1.100 198 D HN 0.533 nan 8.370 nan 0.000 0.477 199 A N 2.782 125.602 122.820 -0.000 0.000 2.305 199 A HA 0.526 4.846 4.320 0.000 0.000 0.322 199 A C -0.773 176.886 177.584 0.125 0.000 1.187 199 A CA -0.425 51.493 52.037 -0.199 0.000 0.825 199 A CB 0.737 19.373 19.000 -0.607 0.000 1.164 199 A HN 0.662 nan 8.150 nan 0.000 0.498 200 H N 0.507 119.545 119.070 -0.054 0.000 3.149 200 H HA 0.538 5.094 4.556 0.000 0.000 0.334 200 H C -2.336 172.999 175.328 0.011 0.000 1.000 200 H CA -0.611 55.470 56.048 0.054 0.000 1.415 200 H CB 1.252 31.006 29.762 -0.013 0.000 1.819 200 H HN 0.408 nan 8.280 nan 0.000 0.486 201 V N 6.453 126.316 119.914 -0.085 0.000 2.445 201 V HA 0.595 4.715 4.120 0.000 0.000 0.283 201 V C 1.062 177.013 176.094 -0.238 0.000 1.014 201 V CA 0.237 62.379 62.300 -0.262 0.000 0.852 201 V CB 0.680 32.390 31.823 -0.188 0.000 1.021 201 V HN 1.306 nan 8.190 nan 0.000 0.435 202 G N 5.231 113.866 108.800 -0.276 0.000 2.574 202 G HA2 -0.328 3.632 3.960 0.000 0.000 0.286 202 G HA3 -0.328 3.632 3.960 0.000 0.000 0.286 202 G C 0.811 175.736 174.900 0.042 0.000 1.212 202 G CA 0.640 45.675 45.100 -0.109 0.000 0.979 202 G HN 0.919 nan 8.290 nan 0.000 0.557 203 N N 0.471 119.179 118.700 0.013 0.000 2.515 203 N HA 0.042 4.782 4.740 0.000 0.000 0.185 203 N C 0.637 176.152 175.510 0.009 0.000 1.109 203 N CA 0.388 53.459 53.050 0.034 0.000 0.903 203 N CB 0.257 38.742 38.487 -0.003 0.000 0.969 203 N HN 0.428 nan 8.380 nan 0.000 0.450 204 I N 1.865 122.402 120.570 -0.054 0.000 2.416 204 I HA 0.229 4.399 4.170 0.000 0.000 0.288 204 I C 0.187 176.331 176.117 0.045 0.000 1.051 204 I CA -0.250 60.963 61.300 -0.145 0.000 1.375 204 I CB 0.697 38.404 38.000 -0.488 0.000 1.407 204 I HN 0.140 nan 8.210 nan 0.000 0.516 205 M N 8.162 127.822 119.600 0.099 0.000 2.501 205 M HA 0.603 5.084 4.480 0.000 0.000 0.293 205 M C -2.108 174.361 176.300 0.281 0.000 1.192 205 M CA -0.517 54.910 55.300 0.212 0.000 0.886 205 M CB 2.518 35.162 32.600 0.073 0.000 1.710 205 M HN 0.400 nan 8.290 nan 0.000 0.457 206 L N 3.866 125.284 121.223 0.324 0.000 2.555 206 L HA 0.484 4.824 4.340 0.000 0.000 0.264 206 L C -1.256 175.721 176.870 0.179 0.000 0.972 206 L CA -0.110 54.903 54.840 0.288 0.000 0.876 206 L CB 1.752 44.074 42.059 0.437 0.000 1.216 206 L HN 0.901 nan 8.230 nan 0.000 0.415 207 E N 4.761 125.035 120.200 0.123 0.000 2.384 207 E HA 0.078 4.428 4.350 0.000 0.000 0.266 207 E C -0.164 176.488 176.600 0.086 0.000 1.012 207 E CA 0.048 56.498 56.400 0.083 0.000 0.901 207 E CB 0.479 30.215 29.700 0.059 0.000 0.967 207 E HN 0.331 nan 8.360 nan 0.000 0.435 208 K N -0.058 120.384 120.400 0.069 0.000 3.419 208 K HA -0.223 4.097 4.320 0.000 0.000 0.272 208 K C -0.730 175.914 176.600 0.074 0.000 0.973 208 K CA 0.192 56.515 56.287 0.060 0.000 0.749 208 K CB -1.486 31.042 32.500 0.047 0.000 1.403 208 K HN 0.539 nan 8.250 nan 0.000 0.456 209 A N 1.388 124.262 122.820 0.090 0.000 2.316 209 A HA 0.343 4.663 4.320 0.000 0.000 0.284 209 A C 0.226 177.855 177.584 0.074 0.000 1.115 209 A CA -0.466 51.648 52.037 0.129 0.000 0.812 209 A CB 0.619 19.762 19.000 0.239 0.000 1.064 209 A HN 0.430 nan 8.150 nan 0.000 0.489 210 N N 0.626 119.365 118.700 0.066 0.000 2.405 210 N HA 0.270 5.010 4.740 0.000 0.000 0.260 210 N C -1.120 174.374 175.510 -0.027 0.000 1.152 210 N CA 0.040 53.089 53.050 -0.002 0.000 0.948 210 N CB -0.009 38.454 38.487 -0.040 0.000 1.111 210 N HN 0.516 nan 8.380 nan 0.000 0.485 211 C N 5.087 124.333 119.300 -0.090 0.000 2.298 211 C HA 0.499 4.959 4.460 0.000 0.000 0.323 211 C C 0.441 175.320 174.990 -0.186 0.000 1.284 211 C CA -1.060 57.849 59.018 -0.182 0.000 1.577 211 C CB -0.658 26.857 27.740 -0.374 0.000 2.249 211 C HN 0.603 nan 8.230 nan 0.000 0.497 212 I N 3.380 123.834 120.570 -0.194 0.000 2.321 212 I HA 0.278 4.448 4.170 0.000 0.000 0.291 212 I C -0.266 175.779 176.117 -0.120 0.000 0.998 212 I CA -0.265 60.961 61.300 -0.122 0.000 1.227 212 I CB 1.180 39.062 38.000 -0.197 0.000 1.368 212 I HN 0.333 nan 8.210 nan 0.000 0.466 213 V N 5.194 125.102 119.914 -0.009 0.000 2.368 213 V HA 0.206 4.326 4.120 0.000 0.000 0.266 213 V C -0.376 175.837 176.094 0.199 0.000 1.045 213 V CA -0.083 62.226 62.300 0.016 0.000 0.899 213 V CB 0.904 32.727 31.823 0.000 0.000 1.006 213 V HN 0.675 nan 8.190 nan 0.000 0.470 214 D N 3.060 123.523 120.400 0.105 0.000 2.575 214 D HA 0.258 4.898 4.640 0.000 0.000 0.250 214 D C 0.986 177.310 176.300 0.040 0.000 1.279 214 D CA -0.075 53.993 54.000 0.112 0.000 0.925 214 D CB 2.149 43.002 40.800 0.089 0.000 1.261 214 D HN 0.409 nan 8.370 nan 0.000 0.567 215 S N 1.626 117.306 115.700 -0.033 0.000 2.481 215 S HA 0.036 4.506 4.470 0.000 0.000 0.231 215 S C 1.778 176.315 174.600 -0.106 0.000 0.996 215 S CA 0.604 58.729 58.200 -0.125 0.000 0.942 215 S CB 0.047 62.983 63.200 -0.441 0.000 0.768 215 S HN 0.450 nan 8.310 nan 0.000 0.520 216 G N 0.538 109.304 108.800 -0.056 0.000 2.985 216 G HA2 0.266 4.226 3.960 0.000 0.000 0.209 216 G HA3 0.266 4.226 3.960 0.000 0.000 0.209 216 G C 0.086 174.977 174.900 -0.016 0.000 1.165 216 G CA -0.046 45.017 45.100 -0.062 0.000 0.776 216 G HN 0.485 nan 8.290 nan 0.000 0.541 217 T N 0.482 115.042 114.554 0.010 0.000 2.771 217 T HA 0.339 4.689 4.350 0.000 0.000 0.281 217 T C 1.250 175.976 174.700 0.043 0.000 0.982 217 T CA -0.392 61.729 62.100 0.035 0.000 0.978 217 T CB 1.839 70.733 68.868 0.043 0.000 0.930 217 T HN 0.010 nan 8.240 nan 0.000 0.447 218 S N 1.913 117.645 115.700 0.054 0.000 2.402 218 S HA 0.084 4.554 4.470 0.000 0.000 0.229 218 S C 1.304 175.965 174.600 0.102 0.000 1.021 218 S CA 0.452 58.699 58.200 0.079 0.000 0.974 218 S CB 0.006 63.260 63.200 0.090 0.000 0.800 218 S HN 0.882 nan 8.310 nan 0.000 0.484 219 A N 1.290 124.166 122.820 0.093 0.000 2.247 219 A HA 0.662 4.983 4.320 0.000 0.000 0.313 219 A C -0.198 177.432 177.584 0.077 0.000 1.109 219 A CA -0.584 51.515 52.037 0.102 0.000 0.890 219 A CB 0.400 19.455 19.000 0.093 0.000 1.239 219 A HN 0.196 nan 8.150 nan 0.000 0.506 220 I N 1.858 122.468 120.570 0.066 0.000 2.304 220 I HA 0.257 4.427 4.170 0.000 0.000 0.291 220 I C 0.767 176.894 176.117 0.017 0.000 1.018 220 I CA 0.237 61.537 61.300 -0.000 0.000 1.260 220 I CB 0.347 38.283 38.000 -0.108 0.000 1.390 220 I HN 0.743 nan 8.210 nan 0.000 0.475 221 T N 4.149 118.707 114.554 0.007 0.000 2.907 221 T HA 0.750 5.100 4.350 0.000 0.000 0.284 221 T C -0.260 174.389 174.700 -0.085 0.000 1.004 221 T CA -0.574 61.524 62.100 -0.003 0.000 1.063 221 T CB 1.961 70.845 68.868 0.026 0.000 0.992 221 T HN 0.250 nan 8.240 nan 0.000 0.483 222 V N 3.941 123.771 119.914 -0.141 0.000 2.841 222 V HA 0.476 4.596 4.120 0.000 0.000 0.310 222 V C -2.536 173.376 176.094 -0.302 0.000 1.090 222 V CA -2.362 59.714 62.300 -0.374 0.000 0.930 222 V CB 2.301 34.093 31.823 -0.051 0.000 1.014 222 V HN 0.792 nan 8.190 nan 0.000 0.425 223 P HA 0.097 nan 4.420 nan 0.000 0.266 223 P C 1.042 178.337 177.300 -0.009 0.000 1.195 223 P CA 0.193 63.197 63.100 -0.160 0.000 0.768 223 P CB 0.483 32.097 31.700 -0.143 0.000 0.838 224 T N -1.543 113.015 114.554 0.007 0.000 2.867 224 T HA -0.160 4.190 4.350 0.000 0.000 0.268 224 T C 1.108 175.841 174.700 0.054 0.000 1.057 224 T CA 1.282 63.399 62.100 0.028 0.000 1.136 224 T CB -0.695 68.179 68.868 0.009 0.000 0.874 224 T HN 0.225 nan 8.240 nan 0.000 0.466 225 D N 0.445 120.887 120.400 0.070 0.000 2.144 225 D HA 0.018 4.658 4.640 0.000 0.000 0.199 225 D C 1.527 177.871 176.300 0.074 0.000 0.984 225 D CA 0.580 54.618 54.000 0.064 0.000 0.834 225 D CB -0.519 40.326 40.800 0.074 0.000 0.955 225 D HN 0.390 nan 8.370 nan 0.000 0.465 226 F N 0.634 120.579 119.950 -0.008 0.000 2.051 226 F HA -0.174 4.353 4.527 0.000 0.000 0.296 226 F C 2.214 178.001 175.800 -0.022 0.000 1.122 226 F CA 0.827 58.833 58.000 0.010 0.000 1.201 226 F CB -0.377 38.646 39.000 0.039 0.000 0.978 226 F HN -0.088 nan 8.300 nan 0.000 0.472 227 L N 1.050 122.392 121.223 0.199 0.000 1.978 227 L HA -0.332 4.008 4.340 0.000 0.000 0.218 227 L C 2.131 178.975 176.870 -0.044 0.000 1.075 227 L CA 2.032 56.905 54.840 0.055 0.000 0.767 227 L CB -1.287 40.785 42.059 0.022 0.000 0.890 227 L HN 0.127 nan 8.230 nan 0.000 0.434 228 N N -0.075 118.611 118.700 -0.023 0.000 2.061 228 N HA -0.221 4.519 4.740 0.000 0.000 0.193 228 N C 1.764 177.230 175.510 -0.074 0.000 1.030 228 N CA 1.803 54.831 53.050 -0.038 0.000 0.856 228 N CB -0.326 38.154 38.487 -0.013 0.000 1.023 228 N HN 0.477 nan 8.380 nan 0.000 0.424 229 K N 1.051 121.387 120.400 -0.106 0.000 2.002 229 K HA -0.096 4.224 4.320 0.000 0.000 0.209 229 K C 2.201 178.699 176.600 -0.170 0.000 1.048 229 K CA 1.500 57.698 56.287 -0.149 0.000 0.930 229 K CB -0.361 32.014 32.500 -0.209 0.000 0.714 229 K HN 0.377 nan 8.250 nan 0.000 0.438 230 M N 0.219 119.689 119.600 -0.216 0.000 2.358 230 M HA -0.083 4.397 4.480 0.000 0.000 0.264 230 M C 1.595 177.803 176.300 -0.154 0.000 1.064 230 M CA 1.587 56.764 55.300 -0.206 0.000 1.093 230 M CB -0.422 32.038 32.600 -0.233 0.000 1.401 230 M HN -0.007 nan 8.290 nan 0.000 0.440 231 L N 0.366 121.505 121.223 -0.140 0.000 2.240 231 L HA 0.053 4.393 4.340 0.000 0.000 0.211 231 L C 1.068 177.893 176.870 -0.075 0.000 1.106 231 L CA 0.235 54.999 54.840 -0.126 0.000 0.793 231 L CB -0.511 41.456 42.059 -0.155 0.000 0.927 231 L HN 0.425 nan 8.230 nan 0.000 0.446 232 Q N 1.687 121.446 119.800 -0.068 0.000 2.269 232 Q HA -0.073 4.267 4.340 0.000 0.000 0.300 232 Q C -0.049 175.928 176.000 -0.040 0.000 1.070 232 Q CA 0.214 55.989 55.803 -0.046 0.000 0.957 232 Q CB 0.144 28.852 28.738 -0.049 0.000 1.131 232 Q HN 0.267 nan 8.270 nan 0.000 0.377 233 N N 1.971 120.656 118.700 -0.024 0.000 2.776 233 N HA -0.204 4.536 4.740 0.000 0.000 0.249 233 N C -0.237 175.263 175.510 -0.016 0.000 1.111 233 N CA 0.637 53.676 53.050 -0.018 0.000 0.711 233 N CB -1.135 37.339 38.487 -0.021 0.000 1.065 233 N HN 0.610 nan 8.380 nan 0.000 0.556 234 L N -0.095 121.121 121.223 -0.013 0.000 2.616 234 L HA 0.076 4.416 4.340 0.000 0.000 0.229 234 L C -0.111 176.764 176.870 0.009 0.000 1.110 234 L CA 0.085 54.921 54.840 -0.006 0.000 0.884 234 L CB 0.057 42.107 42.059 -0.014 0.000 1.115 234 L HN 0.024 nan 8.230 nan 0.000 0.481 235 D N 0.478 120.886 120.400 0.014 0.000 2.739 235 D HA -0.117 4.523 4.640 0.000 0.000 0.240 235 D C -0.535 175.787 176.300 0.037 0.000 1.114 235 D CA 0.341 54.353 54.000 0.021 0.000 0.695 235 D CB -1.554 39.255 40.800 0.015 0.000 1.078 235 D HN -0.012 nan 8.370 nan 0.000 0.434 236 V N 0.960 120.906 119.914 0.053 0.000 2.487 236 V HA 0.506 4.626 4.120 0.000 0.000 0.298 236 V C 0.698 176.862 176.094 0.117 0.000 1.028 236 V CA -0.756 61.600 62.300 0.093 0.000 0.860 236 V CB 2.172 34.054 31.823 0.098 0.000 0.991 236 V HN 0.086 nan 8.190 nan 0.000 0.427 237 I N 4.471 125.112 120.570 0.117 0.000 2.359 237 I HA 0.439 4.609 4.170 0.000 0.000 0.294 237 I C 0.186 176.363 176.117 0.101 0.000 0.987 237 I CA -0.399 60.955 61.300 0.089 0.000 1.225 237 I CB 1.354 39.382 38.000 0.045 0.000 1.366 237 I HN 0.446 nan 8.210 nan 0.000 0.466 238 K N 6.248 126.677 120.400 0.049 0.000 2.227 238 K HA 0.338 4.658 4.320 0.000 0.000 0.280 238 K C -0.619 175.900 176.600 -0.135 0.000 1.041 238 K CA -0.531 55.686 56.287 -0.118 0.000 0.905 238 K CB 1.607 34.025 32.500 -0.137 0.000 1.068 238 K HN 0.519 nan 8.250 nan 0.000 0.470 239 V N 5.427 125.259 119.914 -0.137 0.000 2.521 239 V HA 0.216 4.336 4.120 0.000 0.000 0.286 239 V C -2.434 173.585 176.094 -0.126 0.000 1.034 239 V CA -1.548 60.711 62.300 -0.068 0.000 1.045 239 V CB 0.411 32.248 31.823 0.024 0.000 0.974 239 V HN 0.681 nan 8.190 nan 0.000 0.480 240 P HA 0.214 nan 4.420 nan 0.000 0.262 240 P C -0.068 177.108 177.300 -0.206 0.000 1.182 240 P CA 0.436 63.329 63.100 -0.344 0.000 0.761 240 P CB -0.162 31.398 31.700 -0.234 0.000 0.795 241 F N -0.571 119.357 119.950 -0.037 0.000 2.973 241 F HA -0.253 4.275 4.527 0.000 0.000 0.299 241 F C 0.173 175.946 175.800 -0.046 0.000 0.737 241 F CA 0.341 58.319 58.000 -0.037 0.000 1.151 241 F CB -1.929 37.059 39.000 -0.019 0.000 1.440 241 F HN 0.230 nan 8.300 nan 0.000 0.367 242 L N 1.238 122.468 121.223 0.011 0.000 2.401 242 L HA 0.455 4.796 4.340 0.000 0.000 0.266 242 L C -1.922 174.772 176.870 -0.293 0.000 0.991 242 L CA -1.916 52.898 54.840 -0.044 0.000 0.818 242 L CB 2.088 44.272 42.059 0.207 0.000 1.321 242 L HN -0.409 nan 8.230 nan 0.000 0.413 243 P HA 0.089 nan 4.420 nan 0.000 0.238 243 P C -0.969 175.833 177.300 -0.831 0.000 1.714 243 P CA 0.450 63.194 63.100 -0.593 0.000 0.908 243 P CB -0.731 30.665 31.700 -0.506 0.000 1.893 244 F N 0.269 120.017 119.950 -0.337 0.000 2.529 244 F HA 0.444 4.971 4.527 0.000 0.000 0.320 244 F C 0.028 175.553 175.800 -0.458 0.000 1.118 244 F CA -1.109 56.747 58.000 -0.240 0.000 0.915 244 F CB 1.806 40.744 39.000 -0.103 0.000 1.161 244 F HN -0.121 nan 8.300 nan 0.000 0.445 245 Y N 1.870 122.305 120.300 0.225 0.000 2.391 245 Y HA 0.665 5.215 4.550 0.000 0.000 0.341 245 Y C -0.535 175.435 175.900 0.118 0.000 0.965 245 Y CA -1.183 56.996 58.100 0.131 0.000 1.067 245 Y CB 1.984 40.502 38.460 0.097 0.000 1.199 245 Y HN 0.249 nan 8.280 nan 0.000 0.450 246 V N 2.342 122.381 119.914 0.209 0.000 2.581 246 V HA 0.773 4.893 4.120 0.000 0.000 0.303 246 V C -0.296 175.863 176.094 0.108 0.000 1.041 246 V CA -0.430 61.943 62.300 0.122 0.000 0.907 246 V CB 2.144 34.005 31.823 0.063 0.000 0.994 246 V HN 0.860 nan 8.190 nan 0.000 0.442 247 T N 3.859 118.455 114.554 0.070 0.000 2.885 247 T HA 0.488 4.838 4.350 0.000 0.000 0.322 247 T C -1.475 173.232 174.700 0.011 0.000 1.387 247 T CA -0.561 61.567 62.100 0.048 0.000 1.041 247 T CB 1.180 70.085 68.868 0.062 0.000 1.287 247 T HN 0.267 nan 8.240 nan 0.000 0.491 248 L N 3.123 124.348 121.223 0.004 0.000 2.485 248 L HA 0.219 4.559 4.340 0.000 0.000 0.275 248 L C 1.928 178.778 176.870 -0.033 0.000 1.207 248 L CA 0.160 54.993 54.840 -0.011 0.000 0.855 248 L CB -0.070 41.987 42.059 -0.004 0.000 1.114 248 L HN 0.950 nan 8.230 nan 0.000 0.485 249 c N 1.314 119.880 118.600 -0.057 0.000 2.432 249 c HA -0.066 4.504 4.570 0.000 0.000 0.282 249 c C 1.994 176.048 174.090 -0.061 0.000 1.388 249 c CA 0.551 56.819 56.329 -0.102 0.000 1.777 249 c CB -1.137 41.291 42.510 -0.136 0.000 1.882 249 c HN 0.993 nan 8.230 nan 0.000 0.520 250 N N 1.506 120.188 118.700 -0.030 0.000 2.398 250 N HA -0.070 4.670 4.740 0.000 0.000 0.188 250 N C 0.137 175.636 175.510 -0.018 0.000 1.122 250 N CA 0.246 53.283 53.050 -0.021 0.000 0.866 250 N CB -1.015 37.466 38.487 -0.010 0.000 0.970 250 N HN 0.427 nan 8.380 nan 0.000 0.462 251 N N 1.423 120.112 118.700 -0.017 0.000 2.394 251 N HA -0.106 4.634 4.740 0.000 0.000 0.277 251 N C 0.516 176.022 175.510 -0.006 0.000 1.346 251 N CA 0.393 53.439 53.050 -0.006 0.000 0.910 251 N CB 0.354 38.843 38.487 0.004 0.000 1.201 251 N HN 0.327 nan 8.380 nan 0.000 0.488 252 S N 2.863 118.561 115.700 -0.004 0.000 2.631 252 S HA 0.098 4.568 4.470 0.000 0.000 0.217 252 S C 0.936 175.537 174.600 0.002 0.000 0.958 252 S CA 0.133 58.331 58.200 -0.003 0.000 0.920 252 S CB -0.051 63.147 63.200 -0.004 0.000 0.776 252 S HN 0.591 nan 8.310 nan 0.000 0.517 253 K N 0.612 121.015 120.400 0.004 0.000 2.393 253 K HA 0.297 4.617 4.320 0.000 0.000 0.193 253 K C -0.045 176.562 176.600 0.012 0.000 1.026 253 K CA -0.091 56.198 56.287 0.003 0.000 1.064 253 K CB -0.034 32.465 32.500 -0.000 0.000 0.833 253 K HN 0.423 nan 8.250 nan 0.000 0.521 254 L N 3.736 124.979 121.223 0.032 0.000 2.453 254 L HA 0.093 4.434 4.340 0.000 0.000 0.272 254 L C -1.878 175.044 176.870 0.088 0.000 1.182 254 L CA -1.540 53.348 54.840 0.080 0.000 0.858 254 L CB -0.070 42.059 42.059 0.117 0.000 1.120 254 L HN -0.017 nan 8.230 nan 0.000 0.474 255 P HA 0.281 nan 4.420 nan 0.000 0.283 255 P C -0.822 176.526 177.300 0.080 0.000 1.278 255 P CA -0.555 62.547 63.100 0.003 0.000 0.834 255 P CB 1.388 33.011 31.700 -0.128 0.000 1.150 256 T N 1.027 115.594 114.554 0.022 0.000 2.867 256 T HA 0.480 4.830 4.350 0.000 0.000 0.282 256 T C -0.302 174.395 174.700 -0.006 0.000 1.000 256 T CA -0.032 62.147 62.100 0.131 0.000 1.042 256 T CB -0.047 68.887 68.868 0.109 0.000 0.973 256 T HN 0.108 nan 8.240 nan 0.000 0.465 257 F N 2.083 122.098 119.950 0.110 0.000 2.384 257 F HA 0.374 4.901 4.527 0.000 0.000 0.338 257 F C 1.172 176.858 175.800 -0.191 0.000 1.103 257 F CA -0.448 57.498 58.000 -0.091 0.000 1.157 257 F CB 0.909 39.923 39.000 0.024 0.000 1.167 257 F HN 0.422 nan 8.300 nan 0.000 0.529 258 E N 2.985 123.014 120.200 -0.284 0.000 2.224 258 E HA 0.381 4.731 4.350 0.000 0.000 0.265 258 E C -1.567 174.757 176.600 -0.459 0.000 0.878 258 E CA -0.677 55.603 56.400 -0.199 0.000 0.759 258 E CB 1.781 31.418 29.700 -0.104 0.000 1.164 258 E HN 0.318 nan 8.360 nan 0.000 0.414 259 F N 1.268 121.296 119.950 0.129 0.000 2.467 259 F HA 0.378 4.905 4.527 0.000 0.000 0.336 259 F C 0.339 176.173 175.800 0.057 0.000 1.123 259 F CA -0.681 57.361 58.000 0.070 0.000 0.964 259 F CB 1.993 41.031 39.000 0.063 0.000 1.136 259 F HN 0.172 nan 8.300 nan 0.000 0.447 260 T N -0.995 113.657 114.554 0.164 0.000 2.876 260 T HA 0.776 5.126 4.350 0.000 0.000 0.289 260 T C -0.342 174.399 174.700 0.068 0.000 1.014 260 T CA -0.823 61.306 62.100 0.048 0.000 0.986 260 T CB 1.755 70.634 68.868 0.017 0.000 1.021 260 T HN 0.625 nan 8.240 nan 0.000 0.458 261 S N 0.882 116.604 115.700 0.036 0.000 2.806 261 S HA 0.445 4.916 4.470 0.000 0.000 0.315 261 S C 0.780 175.390 174.600 0.017 0.000 1.127 261 S CA -0.701 57.529 58.200 0.050 0.000 0.918 261 S CB 1.233 64.490 63.200 0.095 0.000 1.240 261 S HN 0.896 nan 8.310 nan 0.000 0.552 262 E N 0.351 120.566 120.200 0.024 0.000 2.511 262 E HA 0.058 4.408 4.350 0.000 0.000 0.196 262 E C 0.437 177.047 176.600 0.017 0.000 1.066 262 E CA 0.416 56.825 56.400 0.015 0.000 0.871 262 E CB -0.458 29.253 29.700 0.017 0.000 0.863 262 E HN 0.559 nan 8.360 nan 0.000 0.520 263 N N 0.456 119.170 118.700 0.024 0.000 2.317 263 N HA 0.149 4.890 4.740 0.000 0.000 0.199 263 N C 0.490 175.998 175.510 -0.002 0.000 1.145 263 N CA 0.689 53.759 53.050 0.034 0.000 0.882 263 N CB 1.645 40.178 38.487 0.076 0.000 1.113 263 N HN 0.189 nan 8.380 nan 0.000 0.486 264 G N 0.291 109.046 108.800 -0.074 0.000 2.623 264 G HA2 0.457 4.417 3.960 0.000 0.000 0.290 264 G HA3 0.457 4.417 3.960 0.000 0.000 0.290 264 G C -1.885 172.684 174.900 -0.552 0.000 1.437 264 G CA -0.505 44.422 45.100 -0.288 0.000 0.798 264 G HN 0.001 nan 8.290 nan 0.000 0.488 265 K N 0.280 120.229 120.400 -0.751 0.000 2.507 265 K HA 0.601 4.921 4.320 0.000 0.000 0.252 265 K C -1.745 174.415 176.600 -0.734 0.000 0.943 265 K CA -0.761 55.178 56.287 -0.581 0.000 0.808 265 K CB 1.404 33.783 32.500 -0.201 0.000 1.142 265 K HN 0.476 nan 8.250 nan 0.000 0.426 266 Y N 1.371 121.727 120.300 0.092 0.000 2.364 266 Y HA 0.344 4.894 4.550 0.000 0.000 0.340 266 Y C 0.307 176.390 175.900 0.305 0.000 0.975 266 Y CA -0.854 57.285 58.100 0.065 0.000 1.089 266 Y CB 2.073 40.453 38.460 -0.133 0.000 1.192 266 Y HN 0.550 nan 8.280 nan 0.000 0.454 267 T N 0.595 115.448 114.554 0.498 0.000 2.908 267 T HA 0.738 5.088 4.350 0.000 0.000 0.290 267 T C -1.373 173.633 174.700 0.510 0.000 1.034 267 T CA -0.829 61.534 62.100 0.439 0.000 1.010 267 T CB 1.883 70.919 68.868 0.280 0.000 1.068 267 T HN 0.473 nan 8.240 nan 0.000 0.481 268 L N 1.951 123.499 121.223 0.541 0.000 2.415 268 L HA 0.558 4.898 4.340 0.000 0.000 0.268 268 L C -0.733 176.531 176.870 0.658 0.000 0.984 268 L CA -0.400 54.779 54.840 0.566 0.000 0.853 268 L CB 1.432 43.858 42.059 0.613 0.000 1.215 268 L HN 0.729 nan 8.230 nan 0.000 0.419 269 E N 5.114 125.642 120.200 0.546 0.000 2.349 269 E HA 0.312 4.662 4.350 0.000 0.000 0.262 269 E C -1.770 174.908 176.600 0.130 0.000 1.088 269 E CA -1.522 55.093 56.400 0.358 0.000 0.899 269 E CB 0.429 30.281 29.700 0.254 0.000 1.044 269 E HN 0.333 nan 8.360 nan 0.000 0.420 270 P HA -0.305 nan 4.420 nan 0.000 0.218 270 P C 0.884 177.831 177.300 -0.588 0.000 1.154 270 P CA 1.776 64.400 63.100 -0.793 0.000 0.872 270 P CB 0.074 31.564 31.700 -0.350 0.000 0.790 271 E N -1.374 118.615 120.200 -0.351 0.000 2.219 271 E HA -0.246 4.104 4.350 0.000 0.000 0.198 271 E C 1.334 177.706 176.600 -0.381 0.000 0.998 271 E CA 1.395 57.569 56.400 -0.377 0.000 0.818 271 E CB -1.148 28.261 29.700 -0.486 0.000 0.741 271 E HN 0.370 nan 8.360 nan 0.000 0.477 272 Y N -0.022 120.240 120.300 -0.063 0.000 2.448 272 Y HA 0.000 4.550 4.550 0.000 0.000 0.289 272 Y C 1.550 177.530 175.900 0.132 0.000 1.114 272 Y CA 0.706 58.833 58.100 0.046 0.000 1.235 272 Y CB 0.047 38.561 38.460 0.090 0.000 1.045 272 Y HN 0.235 nan 8.280 nan 0.000 0.554 273 Y N -1.423 119.044 120.300 0.279 0.000 2.571 273 Y HA 0.534 5.084 4.550 0.000 0.000 0.275 273 Y C -0.558 175.443 175.900 0.169 0.000 1.179 273 Y CA -0.760 57.480 58.100 0.234 0.000 1.242 273 Y CB -0.492 38.141 38.460 0.288 0.000 1.126 273 Y HN -0.176 nan 8.280 nan 0.000 0.524 274 L N 2.248 123.510 121.223 0.064 0.000 2.295 274 L HA 0.398 4.738 4.340 0.000 0.000 0.285 274 L C -0.550 176.360 176.870 0.066 0.000 1.035 274 L CA -0.978 53.869 54.840 0.012 0.000 0.806 274 L CB 1.665 43.599 42.059 -0.207 0.000 1.214 274 L HN 0.102 nan 8.230 nan 0.000 0.426 275 Q N 3.263 123.104 119.800 0.067 0.000 2.398 275 Q HA 0.228 4.568 4.340 0.000 0.000 0.251 275 Q C -0.822 175.197 176.000 0.032 0.000 0.999 275 Q CA -0.235 55.629 55.803 0.101 0.000 0.874 275 Q CB 0.474 29.282 28.738 0.115 0.000 1.215 275 Q HN 0.364 nan 8.270 nan 0.000 0.470 276 H N 5.255 124.325 119.070 -0.000 0.000 2.819 276 H HA 0.107 4.663 4.556 0.000 0.000 0.303 276 H C 0.562 175.876 175.328 -0.023 0.000 1.058 276 H CA 0.170 56.209 56.048 -0.014 0.000 1.471 276 H CB 1.081 30.827 29.762 -0.027 0.000 1.480 276 H HN 0.665 nan 8.280 nan 0.000 0.517 277 I N 1.972 122.575 120.570 0.055 0.000 2.429 277 I HA -0.102 4.068 4.170 0.000 0.000 0.247 277 I C 0.242 176.373 176.117 0.024 0.000 1.099 277 I CA 0.803 62.115 61.300 0.019 0.000 1.422 277 I CB 0.369 38.363 38.000 -0.010 0.000 1.112 277 I HN 0.607 nan 8.210 nan 0.000 0.430 278 E N -0.935 119.286 120.200 0.035 0.000 2.412 278 E HA 0.271 4.621 4.350 0.000 0.000 0.279 278 E C -1.280 175.352 176.600 0.053 0.000 0.984 278 E CA -0.644 55.775 56.400 0.033 0.000 0.788 278 E CB 0.821 30.527 29.700 0.010 0.000 1.277 278 E HN -0.081 nan 8.360 nan 0.000 0.455 279 D N 0.857 121.284 120.400 0.046 0.000 2.462 279 D HA 0.135 4.775 4.640 0.000 0.000 0.221 279 D C -0.150 176.167 176.300 0.028 0.000 1.173 279 D CA -0.052 53.981 54.000 0.055 0.000 0.831 279 D CB 0.747 41.576 40.800 0.049 0.000 1.001 279 D HN 0.203 nan 8.370 nan 0.000 0.499 280 V N 1.170 121.094 119.914 0.018 0.000 2.479 280 V HA 0.389 4.510 4.120 0.000 0.000 0.281 280 V C 1.506 177.605 176.094 0.009 0.000 1.031 280 V CA 0.609 62.914 62.300 0.009 0.000 1.038 280 V CB 0.246 32.072 31.823 0.005 0.000 0.981 280 V HN 0.470 nan 8.190 nan 0.000 0.478 281 G N 7.042 115.846 108.800 0.007 0.000 2.531 281 G HA2 -0.229 3.732 3.960 0.000 0.000 0.274 281 G HA3 -0.229 3.732 3.960 0.000 0.000 0.274 281 G C -0.680 174.225 174.900 0.008 0.000 1.159 281 G CA 0.192 45.295 45.100 0.006 0.000 0.969 281 G HN 0.658 nan 8.290 nan 0.000 0.554 282 P HA 0.275 nan 4.420 nan 0.000 0.219 282 P C 1.171 178.474 177.300 0.005 0.000 1.150 282 P CA 2.553 65.655 63.100 0.003 0.000 0.814 282 P CB -0.336 31.364 31.700 -0.001 0.000 0.787 283 G N -0.313 108.491 108.800 0.007 0.000 2.663 283 G HA2 0.012 3.972 3.960 0.000 0.000 0.686 283 G HA3 0.012 3.972 3.960 0.000 0.000 0.686 283 G C -1.773 173.123 174.900 -0.008 0.000 1.246 283 G CA -0.720 44.387 45.100 0.011 0.000 0.795 283 G HN 0.358 nan 8.290 nan 0.000 0.627 284 L N 0.140 121.358 121.223 -0.008 0.000 2.346 284 L HA 0.867 5.207 4.340 0.000 0.000 0.276 284 L C 0.128 176.974 176.870 -0.040 0.000 1.006 284 L CA -0.564 54.266 54.840 -0.018 0.000 0.817 284 L CB 1.737 43.791 42.059 -0.008 0.000 1.272 284 L HN 1.003 nan 8.230 nan 0.000 0.421 285 c N 4.245 122.817 118.600 -0.046 0.000 2.898 285 c HA 0.685 5.255 4.570 0.000 0.000 0.304 285 c C -0.416 173.682 174.090 0.012 0.000 1.237 285 c CA -1.091 55.197 56.329 -0.068 0.000 1.529 285 c CB 2.146 44.562 42.510 -0.157 0.000 2.021 285 c HN 0.669 nan 8.230 nan 0.000 0.474 286 M N 2.605 122.232 119.600 0.044 0.000 2.300 286 M HA 0.406 4.886 4.480 0.000 0.000 0.348 286 M C -0.708 175.708 176.300 0.194 0.000 1.151 286 M CA -0.612 54.771 55.300 0.138 0.000 1.046 286 M CB 1.127 33.818 32.600 0.151 0.000 1.647 286 M HN 0.355 nan 8.290 nan 0.000 0.451 287 L N 3.457 124.846 121.223 0.277 0.000 2.410 287 L HA 0.120 4.460 4.340 0.000 0.000 0.273 287 L C 0.985 178.050 176.870 0.325 0.000 1.144 287 L CA 0.433 55.470 54.840 0.328 0.000 0.863 287 L CB -0.310 41.918 42.059 0.282 0.000 1.140 287 L HN 0.587 nan 8.230 nan 0.000 0.463 288 N N 5.335 124.236 118.700 0.334 0.000 3.250 288 N HA 0.230 4.970 4.740 0.000 0.000 0.307 288 N C -1.045 174.595 175.510 0.216 0.000 1.355 288 N CA 0.112 53.328 53.050 0.276 0.000 1.192 288 N CB -0.232 38.422 38.487 0.277 0.000 1.478 288 N HN 0.448 nan 8.380 nan 0.000 0.543 289 I N 1.471 122.156 120.570 0.191 0.000 2.571 289 I HA 0.380 4.550 4.170 0.000 0.000 0.289 289 I C -0.522 175.672 176.117 0.128 0.000 1.115 289 I CA -0.627 60.748 61.300 0.125 0.000 1.045 289 I CB 2.054 40.099 38.000 0.075 0.000 1.238 289 I HN -0.136 nan 8.210 nan 0.000 0.424 290 I N 4.404 125.023 120.570 0.082 0.000 2.441 290 I HA 0.479 4.649 4.170 0.000 0.000 0.295 290 I C 0.729 176.864 176.117 0.030 0.000 0.994 290 I CA -0.599 60.733 61.300 0.055 0.000 1.144 290 I CB 1.951 39.958 38.000 0.011 0.000 1.314 290 I HN 0.632 nan 8.210 nan 0.000 0.445 291 G N 6.118 114.940 108.800 0.036 0.000 2.364 291 G HA2 0.503 4.464 3.960 0.000 0.000 0.267 291 G HA3 0.503 4.464 3.960 0.000 0.000 0.267 291 G C -1.083 173.796 174.900 -0.034 0.000 1.233 291 G CA -0.030 45.073 45.100 0.006 0.000 0.885 291 G HN 0.359 nan 8.290 nan 0.000 0.490 292 L N 2.282 123.469 121.223 -0.060 0.000 2.562 292 L HA 0.430 4.770 4.340 0.000 0.000 0.266 292 L C -1.580 175.210 176.870 -0.134 0.000 0.949 292 L CA -1.017 53.754 54.840 -0.114 0.000 0.879 292 L CB 2.148 44.145 42.059 -0.103 0.000 1.278 292 L HN 0.398 nan 8.230 nan 0.000 0.404 293 D N 4.596 124.878 120.400 -0.196 0.000 2.198 293 D HA 0.442 5.082 4.640 0.000 0.000 0.245 293 D C -0.723 175.406 176.300 -0.285 0.000 1.079 293 D CA 0.393 54.307 54.000 -0.144 0.000 0.854 293 D CB 1.248 41.996 40.800 -0.086 0.000 1.148 293 D HN 0.239 nan 8.370 nan 0.000 0.456 294 F N 1.138 121.056 119.950 -0.054 0.000 2.541 294 F HA 0.293 4.820 4.527 0.000 0.000 0.331 294 F C -1.132 174.654 175.800 -0.024 0.000 1.057 294 F CA -1.949 56.026 58.000 -0.043 0.000 0.975 294 F CB 1.153 40.119 39.000 -0.057 0.000 1.246 294 F HN 0.153 nan 8.300 nan 0.000 0.484 295 P HA -0.081 nan 4.420 nan 0.000 0.218 295 P C -0.553 176.810 177.300 0.105 0.000 1.148 295 P CA 1.174 64.340 63.100 0.110 0.000 0.822 295 P CB 0.063 31.821 31.700 0.097 0.000 0.784 296 V N -0.420 119.571 119.914 0.129 0.000 2.513 296 V HA 0.325 4.445 4.120 0.000 0.000 0.299 296 V C -2.466 173.690 176.094 0.104 0.000 1.035 296 V CA -2.695 59.660 62.300 0.091 0.000 0.889 296 V CB 1.396 33.252 31.823 0.055 0.000 0.988 296 V HN -0.189 nan 8.190 nan 0.000 0.440 297 P HA 0.140 nan 4.420 nan 0.000 0.258 297 P C -0.317 177.019 177.300 0.060 0.000 1.187 297 P CA 0.777 63.924 63.100 0.078 0.000 0.767 297 P CB 0.114 31.876 31.700 0.105 0.000 0.770 298 T N 3.473 118.027 114.554 0.000 0.000 2.916 298 T HA 0.617 4.967 4.350 0.000 0.000 0.292 298 T C -0.743 173.873 174.700 -0.141 0.000 1.055 298 T CA -0.249 61.809 62.100 -0.068 0.000 1.009 298 T CB 0.891 69.535 68.868 -0.373 0.000 1.118 298 T HN 0.015 nan 8.240 nan 0.000 0.497 299 F N 1.150 121.000 119.950 -0.166 0.000 2.507 299 F HA 0.566 5.093 4.527 0.000 0.000 0.325 299 F C 0.054 175.712 175.800 -0.237 0.000 1.116 299 F CA -1.088 56.811 58.000 -0.168 0.000 0.930 299 F CB 1.393 40.270 39.000 -0.206 0.000 1.146 299 F HN 0.284 nan 8.300 nan 0.000 0.447 300 I N 5.191 125.739 120.570 -0.037 0.000 2.291 300 I HA 0.185 4.356 4.170 0.000 0.000 0.290 300 I C -0.545 175.492 176.117 -0.134 0.000 1.050 300 I CA -0.370 60.875 61.300 -0.092 0.000 1.245 300 I CB 0.665 38.644 38.000 -0.036 0.000 1.405 300 I HN 0.408 nan 8.210 nan 0.000 0.478 301 L N 7.166 128.219 121.223 -0.283 0.000 2.404 301 L HA 0.286 4.626 4.340 0.000 0.000 0.277 301 L C 1.116 177.887 176.870 -0.163 0.000 1.184 301 L CA -0.209 54.377 54.840 -0.423 0.000 1.013 301 L CB -0.155 41.275 42.059 -1.048 0.000 1.318 301 L HN 0.700 nan 8.230 nan 0.000 0.435 302 G N 0.796 109.579 108.800 -0.028 0.000 2.829 302 G HA2 0.068 4.028 3.960 0.000 0.000 0.173 302 G HA3 0.068 4.028 3.960 0.000 0.000 0.173 302 G C 0.424 175.392 174.900 0.114 0.000 1.476 302 G CA -0.166 44.962 45.100 0.045 0.000 1.072 302 G HN 0.439 nan 8.290 nan 0.000 0.577 303 D N 0.763 121.231 120.400 0.112 0.000 2.116 303 D HA -0.092 4.548 4.640 0.000 0.000 0.193 303 D C -0.038 176.348 176.300 0.142 0.000 0.998 303 D CA 1.535 55.616 54.000 0.136 0.000 0.836 303 D CB -1.276 39.616 40.800 0.154 0.000 0.951 303 D HN 0.116 nan 8.370 nan 0.000 0.449 304 P HA -0.130 nan 4.420 nan 0.000 0.216 304 P C 1.469 178.889 177.300 0.199 0.000 1.150 304 P CA 0.808 64.034 63.100 0.210 0.000 0.837 304 P CB -0.122 31.732 31.700 0.256 0.000 0.786 305 F N -0.680 119.294 119.950 0.041 0.000 2.234 305 F HA -0.015 4.512 4.527 0.000 0.000 0.296 305 F C 2.093 177.911 175.800 0.030 0.000 1.089 305 F CA 1.324 59.340 58.000 0.027 0.000 1.343 305 F CB -0.506 38.461 39.000 -0.056 0.000 1.040 305 F HN -0.257 nan 8.300 nan 0.000 0.498 306 M N -0.429 119.296 119.600 0.208 0.000 2.319 306 M HA -0.105 4.376 4.480 0.000 0.000 0.265 306 M C 2.162 178.442 176.300 -0.033 0.000 1.068 306 M CA 1.171 56.530 55.300 0.099 0.000 1.118 306 M CB -0.333 32.329 32.600 0.104 0.000 1.395 306 M HN 0.046 nan 8.290 nan 0.000 0.435 307 R N 0.393 120.865 120.500 -0.047 0.000 2.092 307 R HA -0.141 4.200 4.340 0.000 0.000 0.231 307 R C 2.245 178.454 176.300 -0.152 0.000 1.119 307 R CA 1.271 57.323 56.100 -0.080 0.000 0.970 307 R CB -0.139 30.167 30.300 0.011 0.000 0.864 307 R HN 0.335 nan 8.270 nan 0.000 0.440 308 K N -0.432 119.750 120.400 -0.363 0.000 2.098 308 K HA -0.038 4.282 4.320 0.000 0.000 0.203 308 K C -0.281 175.909 176.600 -0.684 0.000 1.051 308 K CA 0.780 56.637 56.287 -0.717 0.000 0.957 308 K CB 0.263 31.881 32.500 -1.471 0.000 0.738 308 K HN -0.006 nan 8.250 nan 0.000 0.447 309 Y N 0.448 120.499 120.300 -0.414 0.000 2.331 309 Y HA 0.219 4.769 4.550 0.000 0.000 0.338 309 Y C -0.323 175.541 175.900 -0.060 0.000 0.992 309 Y CA -1.426 56.501 58.100 -0.289 0.000 1.121 309 Y CB 0.933 39.033 38.460 -0.600 0.000 1.184 309 Y HN -0.034 nan 8.280 nan 0.000 0.469 310 F N 4.300 124.304 119.950 0.090 0.000 2.529 310 F HA 0.322 4.850 4.527 0.000 0.000 0.365 310 F C 0.203 176.005 175.800 0.002 0.000 1.102 310 F CA 0.014 58.085 58.000 0.119 0.000 1.271 310 F CB 0.545 39.666 39.000 0.202 0.000 1.120 310 F HN 0.511 nan 8.300 nan 0.000 0.579 311 T N 3.692 117.854 114.554 -0.653 0.000 2.876 311 T HA 0.675 5.025 4.350 0.000 0.000 0.289 311 T C -1.024 173.082 174.700 -0.990 0.000 1.014 311 T CA -0.941 60.715 62.100 -0.739 0.000 0.986 311 T CB 1.510 70.087 68.868 -0.485 0.000 1.021 311 T HN 0.450 nan 8.240 nan 0.000 0.458 312 V N 2.760 122.062 119.914 -1.020 0.000 2.448 312 V HA 0.537 4.657 4.120 0.000 0.000 0.295 312 V C -1.095 174.373 176.094 -1.043 0.000 1.025 312 V CA -0.865 60.952 62.300 -0.806 0.000 0.859 312 V CB 0.856 32.372 31.823 -0.511 0.000 0.988 312 V HN 0.894 nan 8.190 nan 0.000 0.431 313 F N 2.915 122.265 119.950 -1.001 0.000 2.375 313 F HA 0.477 5.004 4.527 0.000 0.000 0.361 313 F C 0.185 175.398 175.800 -0.977 0.000 1.117 313 F CA -0.472 56.638 58.000 -1.485 0.000 1.037 313 F CB 1.402 38.714 39.000 -2.813 0.000 1.192 313 F HN 0.401 nan 8.300 nan 0.000 0.452 314 D N 3.308 123.579 120.400 -0.213 0.000 2.453 314 D HA 0.144 4.784 4.640 0.000 0.000 0.238 314 D C 0.173 176.575 176.300 0.169 0.000 1.088 314 D CA -0.348 53.663 54.000 0.018 0.000 0.854 314 D CB 0.771 41.621 40.800 0.083 0.000 1.076 314 D HN 0.471 nan 8.370 nan 0.000 0.533 315 Y N 1.627 122.014 120.300 0.146 0.000 2.314 315 Y HA -0.100 4.450 4.550 0.000 0.000 0.293 315 Y C 1.970 177.797 175.900 -0.120 0.000 1.129 315 Y CA 0.621 58.672 58.100 -0.083 0.000 1.201 315 Y CB 0.307 38.612 38.460 -0.259 0.000 0.999 315 Y HN 0.363 nan 8.280 nan 0.000 0.541 316 D N -0.312 120.166 120.400 0.129 0.000 2.117 316 D HA -0.132 4.508 4.640 0.000 0.000 0.198 316 D C 1.189 177.567 176.300 0.129 0.000 0.982 316 D CA 1.136 55.198 54.000 0.103 0.000 0.828 316 D CB -0.312 40.544 40.800 0.094 0.000 0.967 316 D HN 0.390 nan 8.370 nan 0.000 0.464 317 N N 0.330 119.095 118.700 0.109 0.000 2.280 317 N HA -0.054 4.686 4.740 0.000 0.000 0.192 317 N C -0.378 175.279 175.510 0.246 0.000 1.109 317 N CA 0.069 53.199 53.050 0.133 0.000 0.855 317 N CB 0.282 38.760 38.487 -0.014 0.000 0.974 317 N HN 0.345 nan 8.380 nan 0.000 0.482 318 H N 0.210 119.420 119.070 0.235 0.000 2.677 318 H HA -0.137 4.419 4.556 0.000 0.000 0.321 318 H C -0.080 175.359 175.328 0.185 0.000 1.171 318 H CA 0.952 57.141 56.048 0.235 0.000 1.139 318 H CB -1.678 28.131 29.762 0.078 0.000 1.515 318 H HN 0.385 nan 8.280 nan 0.000 0.423 319 S N -1.843 114.049 115.700 0.321 0.000 2.656 319 S HA 0.731 5.201 4.470 0.000 0.000 0.273 319 S C -0.526 174.221 174.600 0.245 0.000 1.168 319 S CA -0.757 57.600 58.200 0.262 0.000 0.817 319 S CB 3.407 66.738 63.200 0.218 0.000 1.146 319 S HN 0.074 nan 8.310 nan 0.000 0.475 320 V N 0.735 120.701 119.914 0.088 0.000 2.588 320 V HA 0.789 4.909 4.120 0.000 0.000 0.304 320 V C 0.563 176.469 176.094 -0.313 0.000 1.042 320 V CA -0.081 62.080 62.300 -0.232 0.000 0.877 320 V CB 1.631 33.254 31.823 -0.332 0.000 0.996 320 V HN 1.250 nan 8.190 nan 0.000 0.425 321 G N 4.507 112.966 108.800 -0.570 0.000 2.379 321 G HA2 0.760 4.720 3.960 0.000 0.000 0.327 321 G HA3 0.760 4.720 3.960 0.000 0.000 0.327 321 G C -0.970 173.523 174.900 -0.679 0.000 1.145 321 G CA -0.447 44.136 45.100 -0.862 0.000 0.905 321 G HN 0.595 nan 8.290 nan 0.000 0.466 322 I N 1.279 121.531 120.570 -0.531 0.000 2.465 322 I HA 0.675 4.845 4.170 0.000 0.000 0.291 322 I C 0.130 176.162 176.117 -0.142 0.000 1.014 322 I CA -0.728 60.335 61.300 -0.395 0.000 1.093 322 I CB 2.244 39.850 38.000 -0.656 0.000 1.267 322 I HN 0.619 nan 8.210 nan 0.000 0.431 323 A N 5.193 128.041 122.820 0.046 0.000 2.572 323 A HA 0.689 5.009 4.320 0.000 0.000 0.295 323 A C -1.356 176.475 177.584 0.412 0.000 1.072 323 A CA -0.627 51.542 52.037 0.221 0.000 0.691 323 A CB 1.517 20.529 19.000 0.020 0.000 1.291 323 A HN 0.552 nan 8.150 nan 0.000 0.404 324 L N 1.773 123.220 121.223 0.374 0.000 2.513 324 L HA 0.455 4.795 4.340 0.000 0.000 0.272 324 L C 0.897 177.879 176.870 0.187 0.000 1.187 324 L CA 0.812 55.746 54.840 0.157 0.000 0.895 324 L CB 0.375 42.497 42.059 0.104 0.000 1.147 324 L HN 0.952 nan 8.230 nan 0.000 0.483 325 A N 5.903 128.799 122.820 0.125 0.000 2.388 325 A HA 0.268 4.588 4.320 0.000 0.000 0.257 325 A C 0.306 178.025 177.584 0.224 0.000 1.095 325 A CA -0.503 51.704 52.037 0.284 0.000 0.791 325 A CB 0.051 19.232 19.000 0.303 0.000 1.029 325 A HN 0.702 nan 8.150 nan 0.000 0.489 326 K N 1.381 121.930 120.400 0.249 0.000 2.382 326 K HA 0.047 4.368 4.320 0.000 0.000 0.275 326 K C 0.506 177.217 176.600 0.185 0.000 1.009 326 K CA -0.387 55.976 56.287 0.126 0.000 0.970 326 K CB 0.634 33.126 32.500 -0.014 0.000 0.934 326 K HN 0.565 nan 8.250 nan 0.000 0.479 327 K N 1.660 122.130 120.400 0.115 0.000 2.148 327 K HA -0.094 4.226 4.320 0.000 0.000 0.204 327 K C 0.919 177.612 176.600 0.156 0.000 1.050 327 K CA 1.288 57.662 56.287 0.145 0.000 0.942 327 K CB -0.202 32.358 32.500 0.100 0.000 0.724 327 K HN 0.775 nan 8.250 nan 0.000 0.446 328 N N -1.161 117.570 118.700 0.051 0.000 3.364 328 N HA 0.203 4.943 4.740 0.000 0.000 0.294 328 N C -1.067 174.404 175.510 -0.065 0.000 1.562 328 N CA -0.780 52.250 53.050 -0.033 0.000 0.862 328 N CB 0.750 39.296 38.487 0.098 0.000 1.691 328 N HN -0.269 nan 8.380 nan 0.000 0.572 329 L N 0.000 121.205 121.223 -0.030 0.000 2.949 329 L HA 0.000 4.340 4.340 0.000 0.000 0.249 329 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 329 L CB 0.000 42.112 42.059 0.088 0.000 0.961 329 L HN 0.000 nan 8.230 nan 0.000 0.502