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 1pfz_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSNDNIELVD FQNIMFYGDA EVGDNQQPFT FILDTGSANL WVPSVKcTTA DATA SEQUENCE GcLTKHLYDS SKSRTYEKDG TKVEMXXXHL 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 0.000 174.591 174.600 -0.014 0.000 1.055 1 S CA 0.000 58.182 58.200 -0.029 0.000 1.107 1 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 2 S N 1.209 116.907 115.700 -0.003 0.000 2.383 2 S HA -0.120 4.352 4.470 0.003 0.000 0.229 2 S C 1.732 176.340 174.600 0.012 0.000 1.030 2 S CA 1.536 59.739 58.200 0.005 0.000 1.002 2 S CB -0.792 62.412 63.200 0.006 0.000 0.829 2 S HN 0.674 nan 8.310 nan 0.000 0.467 3 N N 1.630 120.341 118.700 0.018 0.000 2.132 3 N HA -0.096 4.646 4.740 0.003 0.000 0.187 3 N C 0.155 175.695 175.510 0.049 0.000 1.038 3 N CA 1.105 54.182 53.050 0.045 0.000 0.846 3 N CB -0.305 38.222 38.487 0.068 0.000 1.012 3 N HN 0.233 nan 8.380 nan 0.000 0.429 4 D N 0.820 121.216 120.400 -0.006 0.000 2.563 4 D HA 0.116 4.758 4.640 0.003 0.000 0.222 4 D C -0.708 175.543 176.300 -0.081 0.000 1.145 4 D CA -0.483 53.473 54.000 -0.073 0.000 1.001 4 D CB -0.576 40.037 40.800 -0.312 0.000 1.049 4 D HN 0.381 nan 8.370 nan 0.000 0.515 5 N N 1.237 119.925 118.700 -0.020 0.000 2.813 5 N HA 0.514 5.256 4.740 0.003 0.000 0.320 5 N C -0.756 174.760 175.510 0.010 0.000 1.315 5 N CA -0.817 52.225 53.050 -0.013 0.000 0.871 5 N CB 0.794 39.287 38.487 0.010 0.000 1.241 5 N HN 0.056 nan 8.380 nan 0.000 0.602 6 I N -0.028 120.561 120.570 0.031 0.000 2.389 6 I HA 0.259 4.431 4.170 0.003 0.000 0.288 6 I C -0.489 175.683 176.117 0.092 0.000 0.999 6 I CA -0.890 60.461 61.300 0.084 0.000 1.129 6 I CB 1.544 39.586 38.000 0.069 0.000 1.288 6 I HN 0.363 nan 8.210 nan 0.000 0.444 7 E N 4.815 125.094 120.200 0.132 0.000 2.313 7 E HA 0.082 4.434 4.350 0.003 0.000 0.276 7 E C 0.689 177.385 176.600 0.160 0.000 1.031 7 E CA -0.471 55.995 56.400 0.110 0.000 0.857 7 E CB 1.873 31.632 29.700 0.099 0.000 1.040 7 E HN 0.484 nan 8.360 nan 0.000 0.408 8 L N 4.997 126.282 121.223 0.104 0.000 2.129 8 L HA -0.215 4.127 4.340 0.003 0.000 0.212 8 L C 2.010 178.981 176.870 0.170 0.000 1.087 8 L CA 1.686 56.605 54.840 0.131 0.000 0.757 8 L CB -0.603 41.491 42.059 0.058 0.000 0.896 8 L HN 0.531 nan 8.230 nan 0.000 0.434 9 V N -3.878 116.113 119.914 0.129 0.000 2.594 9 V HA -0.214 3.908 4.120 0.003 0.000 0.253 9 V C 2.025 178.194 176.094 0.125 0.000 1.069 9 V CA 1.949 64.318 62.300 0.116 0.000 1.082 9 V CB -1.093 30.789 31.823 0.098 0.000 0.680 9 V HN 0.413 nan 8.190 nan 0.000 0.469 10 D N 0.055 120.559 120.400 0.174 0.000 2.264 10 D HA -0.029 4.613 4.640 0.003 0.000 0.208 10 D C 0.944 177.245 176.300 0.001 0.000 0.966 10 D CA 1.284 55.358 54.000 0.124 0.000 0.864 10 D CB -0.045 40.890 40.800 0.225 0.000 0.933 10 D HN 0.614 nan 8.370 nan 0.000 0.499 11 F N 1.384 121.373 119.950 0.065 0.000 2.925 11 F HA 0.185 4.714 4.527 0.003 0.000 0.302 11 F C 0.651 176.478 175.800 0.045 0.000 1.189 11 F CA -0.450 57.588 58.000 0.063 0.000 1.346 11 F CB 0.158 39.206 39.000 0.081 0.000 0.954 11 F HN -0.385 nan 8.300 nan 0.000 0.506 12 Q N 0.615 120.474 119.800 0.099 0.000 2.288 12 Q HA 0.126 4.468 4.340 0.003 0.000 0.254 12 Q C -0.235 175.775 176.000 0.017 0.000 0.932 12 Q CA -0.119 55.717 55.803 0.056 0.000 0.902 12 Q CB 1.231 29.991 28.738 0.037 0.000 1.203 12 Q HN 0.136 nan 8.270 nan 0.000 0.415 13 N N 2.479 121.176 118.700 -0.005 0.000 2.699 13 N HA 0.281 5.023 4.740 0.003 0.000 0.232 13 N C -0.994 174.466 175.510 -0.083 0.000 1.027 13 N CA -0.177 52.857 53.050 -0.027 0.000 0.920 13 N CB 0.259 38.723 38.487 -0.038 0.000 1.148 13 N HN 0.430 nan 8.380 nan 0.000 0.509 14 I N 2.955 123.477 120.570 -0.081 0.000 2.379 14 I HA 0.170 4.342 4.170 0.003 0.000 0.290 14 I C 0.263 176.224 176.117 -0.260 0.000 1.063 14 I CA 0.063 61.205 61.300 -0.262 0.000 1.351 14 I CB 0.595 38.396 38.000 -0.331 0.000 1.410 14 I HN 0.277 nan 8.210 nan 0.000 0.505 15 M N 7.181 126.588 119.600 -0.322 0.000 2.055 15 M HA 0.395 4.877 4.480 0.003 0.000 0.347 15 M C -1.005 175.202 176.300 -0.155 0.000 1.123 15 M CA -0.322 54.897 55.300 -0.135 0.000 1.035 15 M CB 0.532 33.079 32.600 -0.087 0.000 1.484 15 M HN 0.304 nan 8.290 nan 0.000 0.428 16 F N 2.683 122.663 119.950 0.051 0.000 2.404 16 F HA 0.401 4.930 4.527 0.003 0.000 0.345 16 F C -0.403 175.514 175.800 0.195 0.000 1.110 16 F CA -0.560 57.503 58.000 0.104 0.000 1.130 16 F CB 0.597 39.645 39.000 0.080 0.000 1.129 16 F HN 0.365 nan 8.300 nan 0.000 0.500 17 Y N 1.199 121.658 120.300 0.265 0.000 2.373 17 Y HA 0.565 5.117 4.550 0.003 0.000 0.336 17 Y C 0.313 176.368 175.900 0.260 0.000 0.979 17 Y CA -1.530 56.695 58.100 0.208 0.000 1.080 17 Y CB 2.117 40.668 38.460 0.152 0.000 1.190 17 Y HN 0.632 nan 8.280 nan 0.000 0.446 18 G N 3.073 111.698 108.800 -0.291 0.000 3.159 18 G HA2 0.049 4.011 3.960 0.003 0.000 0.232 18 G HA3 0.049 4.011 3.960 0.003 0.000 0.232 18 G C 0.065 174.768 174.900 -0.329 0.000 1.116 18 G CA -0.061 44.920 45.100 -0.198 0.000 0.767 18 G HN 0.625 nan 8.290 nan 0.000 0.547 19 D N 1.018 120.911 120.400 -0.845 0.000 2.424 19 D HA 0.299 4.941 4.640 0.003 0.000 0.220 19 D C 1.176 177.385 176.300 -0.152 0.000 1.150 19 D CA -0.037 53.716 54.000 -0.412 0.000 0.831 19 D CB 1.062 41.711 40.800 -0.252 0.000 0.981 19 D HN 0.270 nan 8.370 nan 0.000 0.500 20 A N 0.798 123.590 122.820 -0.046 0.000 2.371 20 A HA 0.378 4.700 4.320 0.003 0.000 0.257 20 A C 0.276 178.035 177.584 0.292 0.000 1.089 20 A CA -0.098 52.075 52.037 0.225 0.000 0.794 20 A CB 0.923 20.040 19.000 0.194 0.000 1.029 20 A HN -0.013 nan 8.150 nan 0.000 0.488 21 E N 0.302 120.630 120.200 0.212 0.000 2.266 21 E HA 0.560 4.912 4.350 0.003 0.000 0.268 21 E C -1.596 175.114 176.600 0.183 0.000 0.879 21 E CA -0.757 55.811 56.400 0.279 0.000 0.762 21 E CB 2.416 32.229 29.700 0.188 0.000 1.199 21 E HN 0.326 nan 8.360 nan 0.000 0.422 22 V N 2.463 122.541 119.914 0.273 0.000 2.419 22 V HA 0.604 4.726 4.120 0.003 0.000 0.287 22 V C 0.373 176.633 176.094 0.276 0.000 1.017 22 V CA -0.130 62.178 62.300 0.012 0.000 0.844 22 V CB 0.745 32.283 31.823 -0.475 0.000 1.011 22 V HN 0.969 nan 8.190 nan 0.000 0.429 23 G N 5.075 114.034 108.800 0.264 0.000 2.750 23 G HA2 -0.065 3.898 3.960 0.003 0.000 0.228 23 G HA3 -0.065 3.898 3.960 0.003 0.000 0.228 23 G C -0.742 174.326 174.900 0.280 0.000 1.367 23 G CA 0.193 45.514 45.100 0.367 0.000 0.871 23 G HN 1.112 nan 8.290 nan 0.000 0.560 24 D N -1.253 119.285 120.400 0.230 0.000 2.497 24 D HA 0.585 5.227 4.640 0.003 0.000 0.243 24 D C 0.695 177.065 176.300 0.117 0.000 1.039 24 D CA -0.437 53.656 54.000 0.154 0.000 1.052 24 D CB 0.457 41.327 40.800 0.118 0.000 1.344 24 D HN 0.773 nan 8.370 nan 0.000 0.553 25 N N -0.114 118.627 118.700 0.069 0.000 2.735 25 N HA -0.156 4.586 4.740 0.003 0.000 0.248 25 N C -0.845 174.671 175.510 0.010 0.000 1.083 25 N CA 0.697 53.763 53.050 0.028 0.000 0.703 25 N CB -0.702 37.798 38.487 0.023 0.000 1.005 25 N HN 0.532 nan 8.380 nan 0.000 0.550 26 Q N 0.143 119.956 119.800 0.023 0.000 2.378 26 Q HA 0.422 4.764 4.340 0.003 0.000 0.276 26 Q C 0.557 176.448 176.000 -0.183 0.000 1.083 26 Q CA -0.450 55.342 55.803 -0.019 0.000 0.856 26 Q CB 1.057 29.898 28.738 0.172 0.000 1.383 26 Q HN 0.249 nan 8.270 nan 0.000 0.458 27 Q N 1.368 120.944 119.800 -0.375 0.000 2.256 27 Q HA 0.387 4.730 4.340 0.003 0.000 0.232 27 Q C -2.020 173.572 176.000 -0.681 0.000 0.965 27 Q CA -1.676 53.825 55.803 -0.504 0.000 0.908 27 Q CB 0.273 28.613 28.738 -0.663 0.000 1.209 27 Q HN 0.313 nan 8.270 nan 0.000 0.489 28 P HA 0.074 nan 4.420 nan 0.000 0.272 28 P C -1.229 175.915 177.300 -0.259 0.000 1.223 28 P CA 0.278 63.234 63.100 -0.240 0.000 0.784 28 P CB 0.504 32.174 31.700 -0.049 0.000 0.923 29 F N -0.646 119.406 119.950 0.171 0.000 2.561 29 F HA 0.381 4.910 4.527 0.003 0.000 0.321 29 F C 0.776 176.593 175.800 0.028 0.000 1.065 29 F CA -0.388 57.662 58.000 0.084 0.000 0.934 29 F CB 1.773 40.812 39.000 0.066 0.000 1.215 29 F HN 0.060 nan 8.300 nan 0.000 0.471 30 T N 3.126 117.755 114.554 0.124 0.000 2.770 30 T HA 0.555 4.907 4.350 0.003 0.000 0.283 30 T C -1.087 173.652 174.700 0.065 0.000 0.988 30 T CA -0.321 61.868 62.100 0.147 0.000 0.957 30 T CB 0.129 69.093 68.868 0.160 0.000 0.930 30 T HN 0.182 nan 8.240 nan 0.000 0.443 31 F N 3.091 123.203 119.950 0.269 0.000 2.522 31 F HA 0.654 5.183 4.527 0.004 0.000 0.324 31 F C 0.384 176.240 175.800 0.093 0.000 1.077 31 F CA -1.415 56.711 58.000 0.209 0.000 0.944 31 F CB 1.331 40.444 39.000 0.188 0.000 1.175 31 F HN 0.448 nan 8.300 nan 0.000 0.468 32 I N 1.191 121.801 120.570 0.066 0.000 2.562 32 I HA 0.589 4.762 4.170 0.003 0.000 0.301 32 I C -1.215 174.838 176.117 -0.106 0.000 1.003 32 I CA -0.924 60.233 61.300 -0.238 0.000 1.127 32 I CB 1.735 39.263 38.000 -0.787 0.000 1.304 32 I HN 0.341 nan 8.210 nan 0.000 0.446 33 L N 3.821 124.973 121.223 -0.118 0.000 2.326 33 L HA 0.411 4.753 4.340 0.003 0.000 0.278 33 L C -0.485 176.317 176.870 -0.114 0.000 1.092 33 L CA -0.014 54.775 54.840 -0.085 0.000 0.810 33 L CB 0.631 42.665 42.059 -0.042 0.000 1.153 33 L HN 0.648 nan 8.230 nan 0.000 0.439 34 D N 0.990 121.347 120.400 -0.072 0.000 2.476 34 D HA 0.092 4.734 4.640 0.003 0.000 0.251 34 D C 0.825 177.131 176.300 0.010 0.000 1.291 34 D CA -0.361 53.611 54.000 -0.048 0.000 0.939 34 D CB 1.663 42.442 40.800 -0.035 0.000 1.221 34 D HN 0.623 nan 8.370 nan 0.000 0.567 35 T N -0.074 114.498 114.554 0.029 0.000 3.163 35 T HA 0.104 4.456 4.350 0.003 0.000 0.260 35 T C 1.451 176.311 174.700 0.266 0.000 1.156 35 T CA 0.643 62.833 62.100 0.149 0.000 1.072 35 T CB 0.149 69.092 68.868 0.125 0.000 0.937 35 T HN 0.302 nan 8.240 nan 0.000 0.528 36 G N 0.079 108.977 108.800 0.163 0.000 3.126 36 G HA2 0.334 4.296 3.960 0.003 0.000 0.224 36 G HA3 0.334 4.296 3.960 0.003 0.000 0.224 36 G C 0.232 175.201 174.900 0.114 0.000 1.142 36 G CA -0.182 45.009 45.100 0.152 0.000 0.759 36 G HN 0.549 nan 8.290 nan 0.000 0.550 37 S N -0.703 115.079 115.700 0.137 0.000 2.503 37 S HA 0.618 5.090 4.470 0.003 0.000 0.301 37 S C 1.053 175.772 174.600 0.198 0.000 1.087 37 S CA 0.134 58.448 58.200 0.191 0.000 1.042 37 S CB 1.714 65.075 63.200 0.268 0.000 1.043 37 S HN 0.268 nan 8.310 nan 0.000 0.489 38 A N 4.349 127.286 122.820 0.196 0.000 2.072 38 A HA 0.261 4.583 4.320 0.003 0.000 0.216 38 A C 0.609 178.278 177.584 0.142 0.000 1.156 38 A CA 0.516 52.642 52.037 0.149 0.000 0.701 38 A CB -0.478 18.598 19.000 0.127 0.000 0.816 38 A HN 0.803 nan 8.150 nan 0.000 0.458 39 N N -1.535 117.259 118.700 0.157 0.000 2.502 39 N HA 0.543 5.285 4.740 0.003 0.000 0.280 39 N C -1.010 174.539 175.510 0.066 0.000 1.223 39 N CA -0.614 52.453 53.050 0.028 0.000 0.966 39 N CB 1.170 39.444 38.487 -0.355 0.000 1.203 39 N HN 0.153 nan 8.380 nan 0.000 0.565 40 L N 0.943 122.194 121.223 0.046 0.000 2.282 40 L HA 0.532 4.874 4.340 0.003 0.000 0.288 40 L C -1.764 175.115 176.870 0.015 0.000 1.033 40 L CA -0.454 54.464 54.840 0.130 0.000 0.807 40 L CB 0.138 42.313 42.059 0.194 0.000 1.209 40 L HN 0.519 nan 8.230 nan 0.000 0.423 41 W N 5.039 126.438 121.300 0.166 0.000 2.529 41 W HA 0.701 5.364 4.660 0.004 0.000 0.321 41 W C -0.744 175.864 176.519 0.148 0.000 1.047 41 W CA -0.757 56.652 57.345 0.107 0.000 1.216 41 W CB 1.738 31.225 29.460 0.046 0.000 1.357 41 W HN 0.349 nan 8.180 nan 0.000 0.489 42 V N 6.110 126.169 119.914 0.242 0.000 2.686 42 V HA 0.574 4.696 4.120 0.003 0.000 0.306 42 V C -2.197 173.952 176.094 0.093 0.000 1.065 42 V CA -2.949 59.389 62.300 0.063 0.000 0.894 42 V CB 2.399 34.100 31.823 -0.203 0.000 1.004 42 V HN 0.325 nan 8.190 nan 0.000 0.424 43 P HA 0.151 nan 4.420 nan 0.000 0.271 43 P C -0.499 176.921 177.300 0.201 0.000 1.216 43 P CA 0.309 63.506 63.100 0.162 0.000 0.771 43 P CB 1.385 33.230 31.700 0.242 0.000 0.864 44 S N 2.020 117.826 115.700 0.176 0.000 2.616 44 S HA 0.107 4.579 4.470 0.003 0.000 0.277 44 S C 1.250 175.957 174.600 0.178 0.000 1.234 44 S CA -0.785 57.539 58.200 0.207 0.000 1.028 44 S CB 0.926 64.228 63.200 0.169 0.000 0.988 44 S HN 0.307 nan 8.310 nan 0.000 0.522 45 V N 4.632 124.637 119.914 0.151 0.000 2.867 45 V HA -0.012 4.110 4.120 0.003 0.000 0.260 45 V C 1.816 177.969 176.094 0.098 0.000 1.099 45 V CA 1.813 64.173 62.300 0.100 0.000 1.122 45 V CB -0.649 31.198 31.823 0.040 0.000 0.708 45 V HN 0.893 nan 8.190 nan 0.000 0.490 46 K N -0.741 119.738 120.400 0.132 0.000 2.486 46 K HA 0.037 4.359 4.320 0.003 0.000 0.194 46 K C 0.845 177.518 176.600 0.123 0.000 1.033 46 K CA 0.516 56.883 56.287 0.133 0.000 1.004 46 K CB -0.165 32.456 32.500 0.200 0.000 0.798 46 K HN 0.546 nan 8.250 nan 0.000 0.495 47 c N 2.347 121.022 118.600 0.125 0.000 2.303 47 c HA 0.198 4.770 4.570 0.003 0.000 0.341 47 c C 1.362 175.508 174.090 0.093 0.000 1.244 47 c CA -0.361 56.035 56.329 0.112 0.000 1.765 47 c CB -0.544 42.041 42.510 0.125 0.000 2.379 47 c HN 0.488 nan 8.230 nan 0.000 0.530 48 T N 1.105 115.704 114.554 0.075 0.000 3.252 48 T HA 0.196 4.548 4.350 0.003 0.000 0.286 48 T C 0.494 175.222 174.700 0.047 0.000 1.013 48 T CA 0.157 62.291 62.100 0.057 0.000 0.914 48 T CB -0.510 68.386 68.868 0.046 0.000 1.131 48 T HN 0.822 nan 8.240 nan 0.000 0.529 49 T N -0.715 113.871 114.554 0.054 0.000 2.766 49 T HA 0.613 4.966 4.350 0.003 0.000 0.295 49 T C 1.866 176.583 174.700 0.030 0.000 1.024 49 T CA -0.123 62.002 62.100 0.042 0.000 1.018 49 T CB 0.885 69.783 68.868 0.051 0.000 1.002 49 T HN 0.212 nan 8.240 nan 0.000 0.532 50 A N 1.369 124.198 122.820 0.014 0.000 1.908 50 A HA 0.089 4.411 4.320 0.003 0.000 0.218 50 A C 2.524 180.100 177.584 -0.014 0.000 1.181 50 A CA 1.995 54.031 52.037 -0.002 0.000 0.627 50 A CB -1.774 17.220 19.000 -0.010 0.000 0.818 50 A HN 1.121 nan 8.150 nan 0.000 0.445 51 G N -1.090 107.704 108.800 -0.011 0.000 2.446 51 G HA2 -0.278 3.684 3.960 0.003 0.000 0.217 51 G HA3 -0.278 3.684 3.960 0.003 0.000 0.217 51 G C 1.595 176.475 174.900 -0.032 0.000 1.168 51 G CA 1.296 46.372 45.100 -0.041 0.000 0.771 51 G HN 0.524 nan 8.290 nan 0.000 0.551 52 c N 0.306 118.939 118.600 0.055 0.000 2.435 52 c HA 0.125 4.697 4.570 0.003 0.000 0.279 52 c C 2.803 176.922 174.090 0.049 0.000 1.321 52 c CA 0.262 56.648 56.329 0.095 0.000 1.752 52 c CB -0.954 41.635 42.510 0.132 0.000 1.959 52 c HN 0.420 nan 8.230 nan 0.000 0.500 53 L N 0.989 122.228 121.223 0.026 0.000 2.456 53 L HA -0.078 4.264 4.340 0.003 0.000 0.224 53 L C 2.415 179.285 176.870 -0.001 0.000 1.148 53 L CA 1.686 56.537 54.840 0.018 0.000 0.825 53 L CB -0.722 41.343 42.059 0.010 0.000 0.937 53 L HN 0.563 nan 8.230 nan 0.000 0.450 54 T N -4.560 109.971 114.554 -0.039 0.000 3.086 54 T HA 0.124 4.476 4.350 0.003 0.000 0.250 54 T C 0.801 175.445 174.700 -0.093 0.000 1.074 54 T CA -0.281 61.776 62.100 -0.073 0.000 0.988 54 T CB 0.245 69.038 68.868 -0.125 0.000 0.988 54 T HN -0.060 nan 8.240 nan 0.000 0.530 55 K N 1.011 121.380 120.400 -0.051 0.000 2.280 55 K HA 0.399 4.721 4.320 0.003 0.000 0.234 55 K C -0.700 175.996 176.600 0.161 0.000 1.028 55 K CA -0.721 55.542 56.287 -0.040 0.000 0.882 55 K CB 0.846 33.321 32.500 -0.040 0.000 1.194 55 K HN 0.422 nan 8.250 nan 0.000 0.458 56 H N 0.902 119.994 119.070 0.036 0.000 2.652 56 H HA 0.304 4.862 4.556 0.003 0.000 0.298 56 H C -0.327 175.157 175.328 0.261 0.000 1.076 56 H CA -0.505 55.575 56.048 0.052 0.000 1.360 56 H CB 0.610 30.332 29.762 -0.068 0.000 1.421 56 H HN 0.069 nan 8.280 nan 0.000 0.464 57 L N 3.377 124.803 121.223 0.339 0.000 2.334 57 L HA 0.211 4.553 4.340 0.003 0.000 0.275 57 L C -0.378 176.783 176.870 0.484 0.000 1.036 57 L CA -1.078 53.991 54.840 0.381 0.000 0.807 57 L CB 1.017 43.207 42.059 0.218 0.000 1.231 57 L HN 0.553 nan 8.230 nan 0.000 0.438 58 Y N 1.942 122.455 120.300 0.354 0.000 2.359 58 Y HA 0.188 4.740 4.550 0.003 0.000 0.334 58 Y C -0.376 175.637 175.900 0.189 0.000 1.058 58 Y CA -0.417 57.877 58.100 0.323 0.000 1.244 58 Y CB 0.776 39.317 38.460 0.134 0.000 1.187 58 Y HN 0.453 nan 8.280 nan 0.000 0.510 59 D N 3.990 124.091 120.400 -0.498 0.000 2.446 59 D HA 0.113 4.755 4.640 0.003 0.000 0.251 59 D C 0.679 176.529 176.300 -0.749 0.000 1.137 59 D CA 0.042 53.767 54.000 -0.459 0.000 0.890 59 D CB 1.085 41.767 40.800 -0.197 0.000 1.071 59 D HN 0.673 nan 8.370 nan 0.000 0.528 60 S N 1.819 116.990 115.700 -0.882 0.000 2.399 60 S HA -0.217 4.255 4.470 0.003 0.000 0.231 60 S C 1.874 176.184 174.600 -0.484 0.000 1.022 60 S CA 1.350 59.037 58.200 -0.855 0.000 0.983 60 S CB -0.412 62.008 63.200 -1.300 0.000 0.803 60 S HN 0.393 nan 8.310 nan 0.000 0.480 61 S N 1.710 117.222 115.700 -0.314 0.000 2.469 61 S HA 0.011 4.483 4.470 0.003 0.000 0.238 61 S C 1.512 176.065 174.600 -0.078 0.000 0.998 61 S CA 0.724 58.841 58.200 -0.138 0.000 0.957 61 S CB -0.443 62.703 63.200 -0.090 0.000 0.764 61 S HN 0.694 nan 8.310 nan 0.000 0.514 62 K N 0.721 121.056 120.400 -0.108 0.000 2.353 62 K HA 0.261 4.583 4.320 0.003 0.000 0.195 62 K C 0.360 176.962 176.600 0.003 0.000 1.031 62 K CA 0.029 56.288 56.287 -0.047 0.000 1.079 62 K CB 0.462 32.927 32.500 -0.060 0.000 0.857 62 K HN 0.262 nan 8.250 nan 0.000 0.535 63 S N 1.022 116.734 115.700 0.020 0.000 2.452 63 S HA 0.199 4.671 4.470 0.003 0.000 0.284 63 S C 0.909 175.618 174.600 0.181 0.000 1.171 63 S CA -0.605 57.675 58.200 0.134 0.000 1.064 63 S CB 0.764 64.109 63.200 0.243 0.000 0.967 63 S HN 0.150 nan 8.310 nan 0.000 0.484 64 R N 1.894 122.483 120.500 0.149 0.000 2.120 64 R HA -0.059 4.283 4.340 0.003 0.000 0.234 64 R C 1.887 178.283 176.300 0.161 0.000 1.123 64 R CA 1.824 58.005 56.100 0.136 0.000 0.975 64 R CB -0.561 29.799 30.300 0.100 0.000 0.866 64 R HN 0.801 nan 8.270 nan 0.000 0.446 65 T N -2.535 112.134 114.554 0.191 0.000 3.129 65 T HA -0.045 4.307 4.350 0.003 0.000 0.251 65 T C 0.464 175.306 174.700 0.236 0.000 1.117 65 T CA -0.281 61.930 62.100 0.184 0.000 1.034 65 T CB -0.302 68.669 68.868 0.172 0.000 0.968 65 T HN 0.161 nan 8.240 nan 0.000 0.526 66 Y N 3.045 123.457 120.300 0.187 0.000 2.610 66 Y HA 0.281 4.834 4.550 0.004 0.000 0.332 66 Y C -0.114 175.875 175.900 0.148 0.000 1.201 66 Y CA -0.621 57.614 58.100 0.224 0.000 1.465 66 Y CB 0.272 38.888 38.460 0.260 0.000 1.283 66 Y HN 0.220 nan 8.280 nan 0.000 0.563 67 E N 6.005 125.829 120.200 -0.626 0.000 2.246 67 E HA 0.192 4.544 4.350 0.003 0.000 0.266 67 E C -1.230 174.829 176.600 -0.901 0.000 0.880 67 E CA -1.193 54.836 56.400 -0.619 0.000 0.762 67 E CB 1.856 31.407 29.700 -0.248 0.000 1.180 67 E HN 0.556 nan 8.360 nan 0.000 0.416 68 K N 2.537 122.488 120.400 -0.749 0.000 2.355 68 K HA -0.030 4.292 4.320 0.003 0.000 0.270 68 K C -0.224 176.281 176.600 -0.157 0.000 1.003 68 K CA 0.458 56.533 56.287 -0.353 0.000 0.957 68 K CB 0.707 33.153 32.500 -0.090 0.000 0.939 68 K HN 0.581 nan 8.250 nan 0.000 0.482 69 D N 1.627 122.014 120.400 -0.022 0.000 3.093 69 D HA 0.094 4.736 4.640 0.003 0.000 0.206 69 D C 0.849 177.186 176.300 0.062 0.000 1.512 69 D CA 1.125 55.121 54.000 -0.007 0.000 1.420 69 D CB 0.210 41.005 40.800 -0.008 0.000 1.166 69 D HN 0.792 nan 8.370 nan 0.000 0.285 70 G N 0.599 109.509 108.800 0.184 0.000 2.199 70 G HA2 -0.229 3.733 3.960 0.003 0.000 0.254 70 G HA3 -0.229 3.733 3.960 0.003 0.000 0.254 70 G C 0.380 175.376 174.900 0.160 0.000 0.982 70 G CA 0.725 45.907 45.100 0.136 0.000 0.632 70 G HN 0.468 nan 8.290 nan 0.000 0.529 71 T N 2.807 117.477 114.554 0.193 0.000 2.831 71 T HA 0.333 4.685 4.350 0.003 0.000 0.291 71 T C 0.832 175.685 174.700 0.255 0.000 0.981 71 T CA 0.523 62.739 62.100 0.193 0.000 1.174 71 T CB 0.695 69.676 68.868 0.189 0.000 0.929 71 T HN 0.437 nan 8.240 nan 0.000 0.532 72 K N 2.076 122.577 120.400 0.169 0.000 2.319 72 K HA 0.393 4.715 4.320 0.003 0.000 0.265 72 K C -0.419 176.245 176.600 0.106 0.000 1.000 72 K CA -0.414 55.962 56.287 0.149 0.000 0.943 72 K CB 0.631 33.192 32.500 0.103 0.000 0.950 72 K HN 0.275 nan 8.250 nan 0.000 0.485 73 V N 2.447 122.387 119.914 0.044 0.000 2.638 73 V HA 0.151 4.273 4.120 0.003 0.000 0.306 73 V C -0.526 175.596 176.094 0.047 0.000 1.052 73 V CA -0.670 61.623 62.300 -0.010 0.000 0.885 73 V CB 1.864 33.545 31.823 -0.236 0.000 0.999 73 V HN 0.729 nan 8.190 nan 0.000 0.424 74 E N 3.879 124.122 120.200 0.071 0.000 4.044 74 E HA 0.266 4.618 4.350 0.003 0.000 0.216 74 E C -0.229 176.424 176.600 0.088 0.000 1.104 74 E CA -0.433 56.014 56.400 0.077 0.000 1.383 74 E CB 1.153 30.890 29.700 0.063 0.000 1.195 74 E HN 0.570 nan 8.360 nan 0.000 0.442 80 L N 1.610 122.940 121.223 0.180 0.000 2.296 80 L HA 0.144 4.486 4.340 0.003 0.000 0.219 80 L C 1.308 178.252 176.870 0.124 0.000 1.196 80 L CA 1.413 56.322 54.840 0.114 0.000 2.661 80 L CB -0.561 41.538 42.059 0.066 0.000 2.461 80 L HN 0.912 nan 8.230 nan 0.000 1.064 81 T N -1.357 113.211 114.554 0.023 0.000 2.616 81 T HA 0.330 4.682 4.350 0.003 0.000 0.327 81 T C -0.051 174.649 174.700 -0.001 0.000 1.049 81 T CA -0.307 61.795 62.100 0.002 0.000 1.022 81 T CB 0.030 68.909 68.868 0.018 0.000 1.009 81 T HN 0.326 nan 8.240 nan 0.000 0.535 82 V N 0.730 120.637 119.914 -0.010 0.000 2.638 82 V HA 0.563 4.685 4.120 0.003 0.000 0.306 82 V C -0.313 175.817 176.094 0.061 0.000 1.052 82 V CA -0.915 61.385 62.300 -0.000 0.000 0.885 82 V CB 2.146 33.911 31.823 -0.096 0.000 0.999 82 V HN 1.104 nan 8.190 nan 0.000 0.424 83 S N 2.107 117.850 115.700 0.072 0.000 2.503 83 S HA 0.978 5.450 4.470 0.003 0.000 0.301 83 S C 0.261 174.918 174.600 0.095 0.000 1.087 83 S CA -0.068 58.185 58.200 0.088 0.000 1.042 83 S CB 1.971 65.223 63.200 0.086 0.000 1.043 83 S HN 1.311 nan 8.310 nan 0.000 0.489 84 G N 1.067 109.920 108.800 0.088 0.000 2.428 84 G HA2 0.679 4.641 3.960 0.003 0.000 0.305 84 G HA3 0.679 4.641 3.960 0.003 0.000 0.305 84 G C -2.028 172.922 174.900 0.084 0.000 1.260 84 G CA -0.691 44.429 45.100 0.033 0.000 0.853 84 G HN 0.816 nan 8.290 nan 0.000 0.480 85 F N -2.306 117.565 119.950 -0.132 0.000 2.693 85 F HA 0.807 5.336 4.527 0.003 0.000 0.309 85 F C -1.474 174.169 175.800 -0.260 0.000 1.129 85 F CA -1.972 55.941 58.000 -0.146 0.000 0.948 85 F CB 0.890 39.876 39.000 -0.023 0.000 1.315 85 F HN 0.415 nan 8.300 nan 0.000 0.447 86 F N 1.449 121.375 119.950 -0.040 0.000 2.429 86 F HA 0.623 5.152 4.527 0.004 0.000 0.348 86 F C 0.577 176.257 175.800 -0.200 0.000 1.109 86 F CA 0.426 58.276 58.000 -0.250 0.000 1.232 86 F CB 1.436 40.301 39.000 -0.225 0.000 1.157 86 F HN 0.593 nan 8.300 nan 0.000 0.564 87 S N 1.867 117.352 115.700 -0.358 0.000 2.588 87 S HA 0.490 4.962 4.470 0.003 0.000 0.275 87 S C -1.209 173.011 174.600 -0.634 0.000 1.130 87 S CA -1.075 56.926 58.200 -0.333 0.000 0.855 87 S CB 2.308 65.391 63.200 -0.195 0.000 1.116 87 S HN 0.511 nan 8.310 nan 0.000 0.472 88 K N 1.346 121.587 120.400 -0.264 0.000 2.324 88 K HA 0.636 4.958 4.320 0.003 0.000 0.253 88 K C -1.781 174.925 176.600 0.177 0.000 0.932 88 K CA -0.413 55.804 56.287 -0.116 0.000 0.799 88 K CB 1.208 33.629 32.500 -0.131 0.000 1.154 88 K HN 0.639 nan 8.250 nan 0.000 0.425 89 D N 2.478 123.107 120.400 0.381 0.000 2.692 89 D HA 0.153 4.795 4.640 0.003 0.000 0.290 89 D C -1.720 174.758 176.300 0.297 0.000 1.281 89 D CA -0.614 53.634 54.000 0.412 0.000 0.804 89 D CB 1.242 42.410 40.800 0.614 0.000 1.331 89 D HN 0.404 nan 8.370 nan 0.000 0.432 90 L N 1.658 123.018 121.223 0.227 0.000 2.369 90 L HA 0.382 4.724 4.340 0.003 0.000 0.279 90 L C -0.894 176.047 176.870 0.118 0.000 1.108 90 L CA 0.045 54.980 54.840 0.158 0.000 0.852 90 L CB 0.584 42.723 42.059 0.134 0.000 1.169 90 L HN 0.144 nan 8.230 nan 0.000 0.452 91 V N 4.609 124.573 119.914 0.084 0.000 2.435 91 V HA 0.520 4.642 4.120 0.003 0.000 0.290 91 V C 0.155 176.242 176.094 -0.011 0.000 1.030 91 V CA -0.455 61.841 62.300 -0.007 0.000 0.881 91 V CB 1.764 33.554 31.823 -0.055 0.000 0.983 91 V HN 0.840 nan 8.190 nan 0.000 0.445 92 T N 4.284 118.838 114.554 0.000 0.000 2.812 92 T HA 0.583 4.935 4.350 0.003 0.000 0.282 92 T C -0.676 174.051 174.700 0.045 0.000 0.990 92 T CA -0.355 61.762 62.100 0.028 0.000 0.960 92 T CB 1.543 70.453 68.868 0.069 0.000 0.948 92 T HN 0.333 nan 8.240 nan 0.000 0.438 93 V N 3.579 123.512 119.914 0.032 0.000 2.380 93 V HA 0.701 4.823 4.120 0.003 0.000 0.286 93 V C 0.911 177.053 176.094 0.080 0.000 1.015 93 V CA 0.203 62.548 62.300 0.076 0.000 0.834 93 V CB 0.600 32.376 31.823 -0.077 0.000 1.009 93 V HN 1.255 nan 8.190 nan 0.000 0.428 94 G N 5.311 114.221 108.800 0.184 0.000 2.556 94 G HA2 -0.317 3.645 3.960 0.003 0.000 0.283 94 G HA3 -0.317 3.645 3.960 0.003 0.000 0.283 94 G C 0.698 175.656 174.900 0.096 0.000 1.177 94 G CA 0.575 45.762 45.100 0.145 0.000 0.978 94 G HN 1.034 nan 8.290 nan 0.000 0.554 95 N N 1.012 119.754 118.700 0.069 0.000 2.270 95 N HA 0.167 4.909 4.740 0.003 0.000 0.198 95 N C 0.554 176.088 175.510 0.040 0.000 1.117 95 N CA 0.183 53.265 53.050 0.054 0.000 0.845 95 N CB 0.148 38.664 38.487 0.048 0.000 0.980 95 N HN 0.597 nan 8.380 nan 0.000 0.486 96 L N 0.943 122.185 121.223 0.030 0.000 2.282 96 L HA 0.393 4.735 4.340 0.003 0.000 0.288 96 L C -0.254 176.621 176.870 0.007 0.000 1.033 96 L CA -0.433 54.414 54.840 0.011 0.000 0.807 96 L CB 1.598 43.650 42.059 -0.011 0.000 1.209 96 L HN -0.045 nan 8.230 nan 0.000 0.423 97 S N 4.674 120.381 115.700 0.012 0.000 2.538 97 S HA 0.840 5.312 4.470 0.003 0.000 0.288 97 S C -0.882 173.729 174.600 0.019 0.000 1.108 97 S CA -0.655 57.556 58.200 0.019 0.000 0.971 97 S CB 2.252 65.475 63.200 0.039 0.000 1.041 97 S HN 0.545 nan 8.310 nan 0.000 0.483 98 L N -0.172 121.067 121.223 0.027 0.000 2.556 98 L HA 0.728 5.070 4.340 0.003 0.000 0.257 98 L C -3.444 173.486 176.870 0.100 0.000 0.955 98 L CA -2.550 52.319 54.840 0.047 0.000 0.850 98 L CB 1.960 44.032 42.059 0.022 0.000 1.398 98 L HN 0.273 nan 8.230 nan 0.000 0.412 99 P HA 0.250 nan 4.420 nan 0.000 0.271 99 P C -1.841 175.580 177.300 0.202 0.000 1.226 99 P CA 0.484 63.663 63.100 0.132 0.000 0.765 99 P CB 0.126 31.873 31.700 0.079 0.000 0.835 100 Y N 2.408 122.752 120.300 0.074 0.000 2.534 100 Y HA 0.396 4.948 4.550 0.003 0.000 0.345 100 Y C -0.665 175.311 175.900 0.127 0.000 1.031 100 Y CA -1.198 56.944 58.100 0.069 0.000 1.022 100 Y CB 2.077 40.570 38.460 0.054 0.000 1.292 100 Y HN 0.130 nan 8.280 nan 0.000 0.459 101 K N 6.135 126.102 120.400 -0.722 0.000 2.262 101 K HA 0.398 4.720 4.320 0.003 0.000 0.282 101 K C -1.367 174.902 176.600 -0.552 0.000 1.066 101 K CA -0.362 55.589 56.287 -0.559 0.000 0.901 101 K CB 0.659 32.844 32.500 -0.525 0.000 1.089 101 K HN 0.486 nan 8.250 nan 0.000 0.476 102 F N 0.536 120.359 119.950 -0.212 0.000 2.639 102 F HA 0.632 5.160 4.527 0.003 0.000 0.339 102 F C -0.395 175.221 175.800 -0.306 0.000 1.071 102 F CA -1.609 56.275 58.000 -0.194 0.000 0.994 102 F CB 0.574 39.486 39.000 -0.148 0.000 1.341 102 F HN 0.145 nan 8.300 nan 0.000 0.498 103 I N 1.419 121.754 120.570 -0.391 0.000 2.312 103 I HA 0.241 4.413 4.170 0.003 0.000 0.290 103 I C -0.533 175.388 176.117 -0.327 0.000 1.008 103 I CA -0.448 60.419 61.300 -0.721 0.000 1.226 103 I CB 1.247 38.580 38.000 -1.112 0.000 1.371 103 I HN 0.599 nan 8.210 nan 0.000 0.468 104 E N 5.596 125.479 120.200 -0.530 0.000 2.152 104 E HA 0.283 4.635 4.350 0.003 0.000 0.285 104 E C -0.898 175.481 176.600 -0.369 0.000 1.043 104 E CA -0.467 55.688 56.400 -0.409 0.000 0.839 104 E CB 1.830 31.047 29.700 -0.804 0.000 1.069 104 E HN 0.308 nan 8.360 nan 0.000 0.399 105 V N 5.760 125.627 119.914 -0.077 0.000 2.432 105 V HA 0.112 4.234 4.120 0.003 0.000 0.275 105 V C 1.119 177.243 176.094 0.049 0.000 1.043 105 V CA -0.012 62.296 62.300 0.013 0.000 0.925 105 V CB 0.920 32.794 31.823 0.086 0.000 0.985 105 V HN 0.658 nan 8.190 nan 0.000 0.466 106 I N -0.034 120.587 120.570 0.085 0.000 4.035 106 I HA 0.510 4.682 4.170 0.003 0.000 0.321 106 I C 0.156 176.335 176.117 0.103 0.000 1.289 106 I CA 0.303 61.681 61.300 0.129 0.000 1.236 106 I CB 0.822 38.943 38.000 0.201 0.000 1.076 106 I HN 0.596 nan 8.210 nan 0.000 0.418 107 D N 1.201 121.651 120.400 0.083 0.000 2.891 107 D HA 0.201 4.843 4.640 0.003 0.000 0.224 107 D C 0.420 176.752 176.300 0.054 0.000 1.321 107 D CA -0.143 53.899 54.000 0.070 0.000 0.929 107 D CB 1.853 42.696 40.800 0.071 0.000 1.551 107 D HN 0.155 nan 8.370 nan 0.000 0.574 108 T N 1.136 115.723 114.554 0.055 0.000 3.122 108 T HA 0.130 4.483 4.350 0.003 0.000 0.250 108 T C 1.335 176.102 174.700 0.111 0.000 1.067 108 T CA 0.041 62.187 62.100 0.076 0.000 0.966 108 T CB -0.215 68.695 68.868 0.069 0.000 1.002 108 T HN 0.483 nan 8.240 nan 0.000 0.542 109 N N 2.488 121.234 118.700 0.077 0.000 1.238 109 N HA -0.297 4.445 4.740 0.003 0.000 0.139 109 N C 1.570 177.128 175.510 0.080 0.000 0.512 109 N CA 2.746 55.837 53.050 0.068 0.000 1.011 109 N CB -1.563 36.957 38.487 0.056 0.000 1.386 109 N HN 0.516 nan 8.380 nan 0.000 0.471 110 G N -0.916 107.936 108.800 0.087 0.000 2.534 110 G HA2 -0.109 3.853 3.960 0.003 0.000 0.217 110 G HA3 -0.109 3.853 3.960 0.003 0.000 0.217 110 G C 1.325 176.310 174.900 0.142 0.000 1.128 110 G CA 0.740 45.894 45.100 0.090 0.000 0.784 110 G HN 0.533 nan 8.290 nan 0.000 0.542 111 F N 1.731 121.673 119.950 -0.013 0.000 2.604 111 F HA 0.081 4.610 4.527 0.003 0.000 0.298 111 F C 2.178 178.000 175.800 0.038 0.000 1.131 111 F CA 0.663 58.657 58.000 -0.010 0.000 1.457 111 F CB -0.019 38.937 39.000 -0.073 0.000 1.095 111 F HN 0.257 nan 8.300 nan 0.000 0.574 112 E N 1.265 121.468 120.200 0.005 0.000 2.082 112 E HA -0.259 4.093 4.350 0.003 0.000 0.215 112 E C -0.563 175.965 176.600 -0.120 0.000 1.048 112 E CA 2.663 59.041 56.400 -0.036 0.000 0.869 112 E CB -1.565 28.143 29.700 0.013 0.000 0.773 112 E HN 0.248 nan 8.360 nan 0.000 0.466 113 P HA -0.148 nan 4.420 nan 0.000 0.214 113 P C 1.373 178.575 177.300 -0.164 0.000 1.163 113 P CA 2.632 65.672 63.100 -0.101 0.000 0.889 113 P CB -0.217 31.453 31.700 -0.049 0.000 0.790 114 T N -1.590 112.840 114.554 -0.206 0.000 2.684 114 T HA -0.237 4.116 4.350 0.003 0.000 0.267 114 T C 1.680 176.149 174.700 -0.384 0.000 1.036 114 T CA 1.503 63.463 62.100 -0.233 0.000 1.148 114 T CB -1.207 67.562 68.868 -0.164 0.000 0.863 114 T HN 0.065 nan 8.240 nan 0.000 0.436 115 Y N 2.116 121.855 120.300 -0.934 0.000 2.145 115 Y HA -0.167 4.385 4.550 0.003 0.000 0.286 115 Y C 2.669 178.261 175.900 -0.513 0.000 1.145 115 Y CA 1.451 59.015 58.100 -0.894 0.000 1.148 115 Y CB -1.000 36.856 38.460 -1.006 0.000 0.981 115 Y HN 0.139 nan 8.280 nan 0.000 0.507 116 T N 0.500 114.814 114.554 -0.401 0.000 2.759 116 T HA -0.176 4.176 4.350 0.003 0.000 0.269 116 T C 1.996 176.509 174.700 -0.311 0.000 1.042 116 T CA 1.461 63.341 62.100 -0.367 0.000 1.140 116 T CB -0.677 68.073 68.868 -0.196 0.000 0.864 116 T HN 0.457 nan 8.240 nan 0.000 0.455 117 A N 1.572 124.248 122.820 -0.240 0.000 2.119 117 A HA 0.217 4.539 4.320 0.003 0.000 0.216 117 A C 1.665 179.161 177.584 -0.146 0.000 1.152 117 A CA 0.479 52.420 52.037 -0.160 0.000 0.708 117 A CB -0.376 18.564 19.000 -0.101 0.000 0.805 117 A HN 0.555 nan 8.150 nan 0.000 0.460 118 S N -0.501 115.069 115.700 -0.217 0.000 2.634 118 S HA 0.341 4.813 4.470 0.003 0.000 0.261 118 S C 0.600 175.103 174.600 -0.162 0.000 1.271 118 S CA 0.431 58.567 58.200 -0.107 0.000 0.985 118 S CB 0.755 63.876 63.200 -0.132 0.000 0.968 118 S HN 0.619 nan 8.310 nan 0.000 0.568 119 T N -1.362 113.247 114.554 0.093 0.000 3.331 119 T HA 0.470 4.822 4.350 0.003 0.000 0.282 119 T C -0.325 174.517 174.700 0.237 0.000 1.010 119 T CA -0.721 61.412 62.100 0.056 0.000 0.928 119 T CB -1.275 67.601 68.868 0.013 0.000 1.154 119 T HN 0.653 nan 8.240 nan 0.000 0.516 120 F N -1.194 118.814 119.950 0.097 0.000 2.640 120 F HA 0.815 5.344 4.527 0.003 0.000 0.324 120 F C -0.124 175.677 175.800 0.001 0.000 1.077 120 F CA -1.452 56.613 58.000 0.109 0.000 0.965 120 F CB 0.973 40.064 39.000 0.150 0.000 1.351 120 F HN -0.236 nan 8.300 nan 0.000 0.487 121 D N 0.159 120.646 120.400 0.145 0.000 2.566 121 D HA 0.264 4.906 4.640 0.003 0.000 0.253 121 D C 0.671 177.096 176.300 0.209 0.000 0.992 121 D CA 0.874 54.920 54.000 0.077 0.000 0.940 121 D CB 0.501 41.332 40.800 0.051 0.000 1.095 121 D HN 0.742 nan 8.370 nan 0.000 0.480 122 G N -0.033 108.746 108.800 -0.035 0.000 2.816 122 G HA2 0.675 4.637 3.960 0.003 0.000 0.288 122 G HA3 0.675 4.637 3.960 0.003 0.000 0.288 122 G C -1.159 173.955 174.900 0.358 0.000 1.334 122 G CA -0.549 44.576 45.100 0.042 0.000 0.978 122 G HN -0.003 nan 8.290 nan 0.000 0.493 123 I N 0.401 121.286 120.570 0.525 0.000 2.436 123 I HA 0.359 4.531 4.170 0.003 0.000 0.289 123 I C -0.874 175.519 176.117 0.460 0.000 1.010 123 I CA -0.570 60.965 61.300 0.391 0.000 1.098 123 I CB 2.265 40.364 38.000 0.165 0.000 1.266 123 I HN 0.188 nan 8.210 nan 0.000 0.434 124 L N 5.906 127.283 121.223 0.257 0.000 2.262 124 L HA 0.614 4.957 4.340 0.003 0.000 0.288 124 L C 0.434 177.317 176.870 0.022 0.000 1.035 124 L CA -0.322 54.543 54.840 0.041 0.000 0.820 124 L CB 0.957 42.941 42.059 -0.125 0.000 1.204 124 L HN 0.733 nan 8.230 nan 0.000 0.424 125 G N 5.145 113.986 108.800 0.067 0.000 2.380 125 G HA2 0.392 4.354 3.960 0.003 0.000 0.262 125 G HA3 0.392 4.354 3.960 0.003 0.000 0.262 125 G C 0.081 174.967 174.900 -0.024 0.000 1.243 125 G CA -0.411 44.732 45.100 0.072 0.000 0.865 125 G HN 0.749 nan 8.290 nan 0.000 0.513 126 L N 2.905 124.111 121.223 -0.028 0.000 3.168 126 L HA 0.300 4.642 4.340 0.003 0.000 0.277 126 L C 1.458 178.520 176.870 0.321 0.000 1.245 126 L CA -0.328 54.452 54.840 -0.101 0.000 1.035 126 L CB 0.405 42.093 42.059 -0.618 0.000 1.399 126 L HN 0.650 nan 8.230 nan 0.000 0.580 127 G N -1.061 107.908 108.800 0.281 0.000 2.606 127 G HA2 0.307 4.269 3.960 0.003 0.000 0.262 127 G HA3 0.307 4.269 3.960 0.003 0.000 0.262 127 G C -1.647 173.332 174.900 0.132 0.000 1.394 127 G CA -0.406 44.873 45.100 0.300 0.000 1.044 127 G HN 0.005 nan 8.290 nan 0.000 0.553 128 W N -0.082 121.237 121.300 0.032 0.000 2.496 128 W HA 0.501 5.163 4.660 0.004 0.000 0.327 128 W C 0.635 177.162 176.519 0.013 0.000 1.086 128 W CA -0.628 56.733 57.345 0.027 0.000 1.222 128 W CB 1.135 30.501 29.460 -0.157 0.000 1.304 128 W HN 0.359 nan 8.180 nan 0.000 0.547 129 K N 2.283 122.825 120.400 0.237 0.000 2.491 129 K HA -0.096 4.226 4.320 0.003 0.000 0.279 129 K C -0.773 175.911 176.600 0.140 0.000 1.026 129 K CA 0.610 56.984 56.287 0.145 0.000 1.070 129 K CB 0.236 32.799 32.500 0.105 0.000 0.887 129 K HN 0.459 nan 8.250 nan 0.000 0.481 130 D N 4.896 125.357 120.400 0.102 0.000 2.454 130 D HA 0.134 4.777 4.640 0.003 0.000 0.247 130 D C 1.005 177.349 176.300 0.073 0.000 1.129 130 D CA -0.462 53.587 54.000 0.082 0.000 0.877 130 D CB 0.754 41.598 40.800 0.073 0.000 1.082 130 D HN 0.574 nan 8.370 nan 0.000 0.537 131 L N 2.166 123.424 121.223 0.059 0.000 2.270 131 L HA -0.225 4.117 4.340 0.003 0.000 0.217 131 L C 2.327 179.228 176.870 0.051 0.000 1.107 131 L CA 1.348 56.214 54.840 0.044 0.000 0.772 131 L CB -0.742 41.337 42.059 0.032 0.000 0.902 131 L HN 0.458 nan 8.230 nan 0.000 0.439 132 S N 0.129 115.867 115.700 0.063 0.000 2.368 132 S HA -0.149 4.323 4.470 0.003 0.000 0.225 132 S C 1.832 176.482 174.600 0.085 0.000 1.030 132 S CA 1.083 59.324 58.200 0.068 0.000 0.999 132 S CB -0.463 62.780 63.200 0.072 0.000 0.844 132 S HN 0.455 nan 8.310 nan 0.000 0.459 133 I N 1.301 121.933 120.570 0.104 0.000 2.584 133 I HA 0.304 4.476 4.170 0.003 0.000 0.255 133 I C 1.486 177.708 176.117 0.175 0.000 1.145 133 I CA 0.648 62.025 61.300 0.129 0.000 1.462 133 I CB -0.223 37.859 38.000 0.136 0.000 1.102 133 I HN 0.595 nan 8.210 nan 0.000 0.433 134 G N -0.292 108.579 108.800 0.117 0.000 2.320 134 G HA2 0.175 4.137 3.960 0.003 0.000 0.296 134 G HA3 0.175 4.137 3.960 0.003 0.000 0.296 134 G C -0.288 174.591 174.900 -0.036 0.000 1.306 134 G CA 0.198 45.323 45.100 0.041 0.000 0.836 134 G HN -0.008 nan 8.290 nan 0.000 0.517 135 S N -1.242 114.377 115.700 -0.135 0.000 2.593 135 S HA 0.408 4.880 4.470 0.003 0.000 0.236 135 S C 0.441 174.952 174.600 -0.148 0.000 0.991 135 S CA -0.047 58.087 58.200 -0.109 0.000 0.963 135 S CB 0.495 63.630 63.200 -0.109 0.000 0.865 135 S HN 0.787 nan 8.310 nan 0.000 0.488 136 V N 3.325 123.111 119.914 -0.213 0.000 2.555 136 V HA 0.224 4.346 4.120 0.003 0.000 0.286 136 V C 0.141 176.188 176.094 -0.078 0.000 1.044 136 V CA -0.482 61.684 62.300 -0.223 0.000 1.026 136 V CB 0.529 32.132 31.823 -0.367 0.000 0.981 136 V HN 0.414 nan 8.190 nan 0.000 0.480 137 D N 5.716 126.090 120.400 -0.044 0.000 2.362 137 D HA 0.256 4.898 4.640 0.003 0.000 0.242 137 D C -2.269 174.064 176.300 0.054 0.000 1.132 137 D CA -1.121 52.866 54.000 -0.022 0.000 0.907 137 D CB 1.058 41.825 40.800 -0.056 0.000 1.195 137 D HN 0.331 nan 8.370 nan 0.000 0.429 138 P HA 0.061 nan 4.420 nan 0.000 0.269 138 P C 1.167 178.383 177.300 -0.140 0.000 1.215 138 P CA -0.204 62.861 63.100 -0.057 0.000 0.780 138 P CB 0.788 32.375 31.700 -0.189 0.000 0.898 139 I N 2.321 122.724 120.570 -0.278 0.000 2.264 139 I HA -0.257 3.915 4.170 0.003 0.000 0.248 139 I C 1.531 177.427 176.117 -0.367 0.000 1.111 139 I CA 1.720 62.651 61.300 -0.616 0.000 1.382 139 I CB 0.037 37.557 38.000 -0.799 0.000 1.060 139 I HN 0.069 nan 8.210 nan 0.000 0.418 140 V N 0.225 119.978 119.914 -0.269 0.000 2.343 140 V HA -0.250 3.872 4.120 0.003 0.000 0.247 140 V C 2.393 178.353 176.094 -0.223 0.000 1.051 140 V CA 1.684 63.885 62.300 -0.165 0.000 1.036 140 V CB -0.356 31.514 31.823 0.079 0.000 0.654 140 V HN 0.319 nan 8.190 nan 0.000 0.451 141 V N -0.079 119.589 119.914 -0.411 0.000 2.358 141 V HA -0.226 3.896 4.120 0.003 0.000 0.246 141 V C 2.572 178.559 176.094 -0.177 0.000 1.047 141 V CA 2.147 64.225 62.300 -0.369 0.000 1.035 141 V CB -0.548 30.969 31.823 -0.511 0.000 0.658 141 V HN 0.577 nan 8.190 nan 0.000 0.452 142 E N 0.464 120.583 120.200 -0.135 0.000 2.077 142 E HA -0.188 4.164 4.350 0.003 0.000 0.193 142 E C 2.034 178.603 176.600 -0.052 0.000 0.989 142 E CA 1.400 57.776 56.400 -0.040 0.000 0.800 142 E CB -0.458 29.296 29.700 0.090 0.000 0.746 142 E HN 0.544 nan 8.360 nan 0.000 0.452 143 L N 0.144 121.308 121.223 -0.098 0.000 2.042 143 L HA -0.217 4.125 4.340 0.003 0.000 0.210 143 L C 2.435 179.283 176.870 -0.036 0.000 1.076 143 L CA 1.619 56.418 54.840 -0.069 0.000 0.749 143 L CB -0.436 41.570 42.059 -0.087 0.000 0.893 143 L HN 0.109 nan 8.230 nan 0.000 0.432 144 K N 0.299 120.673 120.400 -0.043 0.000 2.103 144 K HA -0.117 4.205 4.320 0.003 0.000 0.204 144 K C 1.798 178.390 176.600 -0.014 0.000 1.052 144 K CA 1.288 57.563 56.287 -0.020 0.000 0.945 144 K CB -0.197 32.290 32.500 -0.022 0.000 0.722 144 K HN 0.179 nan 8.250 nan 0.000 0.443 145 N N 0.946 119.631 118.700 -0.025 0.000 2.149 145 N HA -0.152 4.590 4.740 0.003 0.000 0.188 145 N C 1.044 176.552 175.510 -0.004 0.000 1.019 145 N CA 1.181 54.223 53.050 -0.014 0.000 0.857 145 N CB -0.062 38.415 38.487 -0.017 0.000 0.997 145 N HN 0.453 nan 8.380 nan 0.000 0.426 146 Q N 0.533 120.332 119.800 -0.002 0.000 2.280 146 Q HA 0.158 4.500 4.340 0.003 0.000 0.202 146 Q C -0.491 175.513 176.000 0.007 0.000 0.903 146 Q CA -0.272 55.534 55.803 0.005 0.000 0.948 146 Q CB 0.142 28.886 28.738 0.010 0.000 1.058 146 Q HN 0.230 nan 8.270 nan 0.000 0.493 147 N N 0.900 119.604 118.700 0.007 0.000 2.727 147 N HA -0.206 4.536 4.740 0.003 0.000 0.249 147 N C -0.061 175.459 175.510 0.017 0.000 1.048 147 N CA 1.023 54.081 53.050 0.013 0.000 0.714 147 N CB -0.664 37.832 38.487 0.014 0.000 0.959 147 N HN 0.415 nan 8.380 nan 0.000 0.544 148 K N -0.141 120.267 120.400 0.013 0.000 2.361 148 K HA 0.218 4.540 4.320 0.003 0.000 0.194 148 K C 1.155 177.771 176.600 0.028 0.000 1.032 148 K CA 0.589 56.885 56.287 0.016 0.000 1.048 148 K CB 0.522 33.026 32.500 0.006 0.000 0.842 148 K HN 0.506 nan 8.250 nan 0.000 0.526 149 I N -3.434 117.156 120.570 0.033 0.000 2.969 149 I HA 0.327 4.500 4.170 0.003 0.000 0.307 149 I C 0.411 176.569 176.117 0.069 0.000 1.149 149 I CA -0.919 60.418 61.300 0.063 0.000 1.008 149 I CB 2.084 40.114 38.000 0.049 0.000 1.232 149 I HN -0.293 nan 8.210 nan 0.000 0.435 150 E N 1.927 122.194 120.200 0.112 0.000 2.107 150 E HA 0.061 4.413 4.350 0.003 0.000 0.191 150 E C -0.245 176.393 176.600 0.065 0.000 0.982 150 E CA 1.100 57.562 56.400 0.104 0.000 0.809 150 E CB -0.042 29.770 29.700 0.187 0.000 0.756 150 E HN 0.617 nan 8.360 nan 0.000 0.459 151 N N -0.838 117.888 118.700 0.043 0.000 2.284 151 N HA 0.339 5.082 4.740 0.003 0.000 0.289 151 N C -1.135 174.399 175.510 0.040 0.000 1.179 151 N CA -0.348 52.722 53.050 0.032 0.000 0.774 151 N CB 2.034 40.529 38.487 0.014 0.000 1.548 151 N HN -0.122 nan 8.380 nan 0.000 0.473 152 A N 1.548 124.404 122.820 0.060 0.000 2.990 152 A HA 0.447 4.769 4.320 0.003 0.000 0.282 152 A C -0.296 177.422 177.584 0.224 0.000 1.688 152 A CA 0.019 52.115 52.037 0.098 0.000 1.391 152 A CB -1.260 17.766 19.000 0.045 0.000 1.112 152 A HN 0.501 nan 8.150 nan 0.000 0.588 153 L N -1.292 120.028 121.223 0.162 0.000 2.568 153 L HA 1.014 5.356 4.340 0.003 0.000 0.257 153 L C -0.886 176.023 176.870 0.066 0.000 1.024 153 L CA -1.222 53.655 54.840 0.061 0.000 0.854 153 L CB 1.059 43.095 42.059 -0.037 0.000 1.460 153 L HN 0.408 nan 8.230 nan 0.000 0.409 154 F N -1.788 118.096 119.950 -0.110 0.000 2.626 154 F HA 0.990 5.519 4.527 0.003 0.000 0.311 154 F C -0.493 175.174 175.800 -0.222 0.000 1.088 154 F CA -0.120 57.757 58.000 -0.206 0.000 0.949 154 F CB 1.622 40.433 39.000 -0.315 0.000 1.322 154 F HN 0.873 nan 8.300 nan 0.000 0.461 155 T N -1.133 113.396 114.554 -0.042 0.000 2.906 155 T HA 0.764 5.116 4.350 0.003 0.000 0.295 155 T C -1.664 172.930 174.700 -0.177 0.000 1.075 155 T CA -0.632 61.374 62.100 -0.157 0.000 1.005 155 T CB 1.891 70.679 68.868 -0.133 0.000 1.136 155 T HN 0.534 nan 8.240 nan 0.000 0.498 156 F N 1.671 121.604 119.950 -0.029 0.000 2.493 156 F HA 0.589 5.119 4.527 0.005 0.000 0.329 156 F C -0.931 174.919 175.800 0.084 0.000 1.126 156 F CA -1.177 56.844 58.000 0.035 0.000 0.937 156 F CB 1.952 40.979 39.000 0.045 0.000 1.146 156 F HN 0.738 nan 8.300 nan 0.000 0.442 157 Y N 5.371 125.791 120.300 0.201 0.000 2.376 157 Y HA 0.616 5.168 4.550 0.004 0.000 0.326 157 Y C -1.618 174.403 175.900 0.202 0.000 0.970 157 Y CA -1.156 57.027 58.100 0.138 0.000 1.248 157 Y CB 0.866 39.074 38.460 -0.421 0.000 1.117 157 Y HN 0.437 nan 8.280 nan 0.000 0.476 158 L N 9.457 130.500 121.223 -0.300 0.000 2.283 158 L HA 0.415 4.758 4.340 0.003 0.000 0.281 158 L C -2.261 174.348 176.870 -0.435 0.000 1.033 158 L CA -2.139 52.552 54.840 -0.247 0.000 0.848 158 L CB 1.111 43.090 42.059 -0.133 0.000 1.226 158 L HN 0.513 nan 8.230 nan 0.000 0.429 159 P HA -0.111 nan 4.420 nan 0.000 0.258 159 P C 0.936 178.150 177.300 -0.143 0.000 1.172 159 P CA 0.363 63.321 63.100 -0.238 0.000 0.762 159 P CB 1.717 33.488 31.700 0.119 0.000 0.764 160 V N 4.262 124.061 119.914 -0.192 0.000 2.490 160 V HA -0.243 3.879 4.120 0.003 0.000 0.250 160 V C 1.826 177.896 176.094 -0.041 0.000 1.061 160 V CA 1.887 64.113 62.300 -0.122 0.000 1.064 160 V CB -1.255 30.477 31.823 -0.152 0.000 0.670 160 V HN 0.592 nan 8.190 nan 0.000 0.461 161 H N -1.408 117.680 119.070 0.031 0.000 2.548 161 H HA 0.149 4.708 4.556 0.004 0.000 0.265 161 H C 0.036 175.384 175.328 0.034 0.000 0.969 161 H CA 0.525 56.592 56.048 0.031 0.000 1.155 161 H CB 0.385 30.177 29.762 0.051 0.000 1.394 161 H HN 0.394 nan 8.280 nan 0.000 0.570 162 D N 0.025 120.503 120.400 0.130 0.000 2.330 162 D HA 0.087 4.729 4.640 0.003 0.000 0.249 162 D C 0.295 176.604 176.300 0.014 0.000 1.306 162 D CA -0.418 53.637 54.000 0.091 0.000 0.956 162 D CB 0.611 41.496 40.800 0.141 0.000 1.261 162 D HN -0.069 nan 8.370 nan 0.000 0.544 163 K N 0.532 120.888 120.400 -0.073 0.000 2.360 163 K HA -0.098 4.225 4.320 0.003 0.000 0.201 163 K C 0.540 177.022 176.600 -0.197 0.000 1.046 163 K CA 0.859 57.051 56.287 -0.159 0.000 0.945 163 K CB 0.056 32.421 32.500 -0.226 0.000 0.750 163 K HN 0.536 nan 8.250 nan 0.000 0.464 164 H N -0.771 118.313 119.070 0.024 0.000 2.524 164 H HA 0.112 4.670 4.556 0.003 0.000 0.280 164 H C -0.295 175.034 175.328 0.002 0.000 1.018 164 H CA 0.003 56.062 56.048 0.018 0.000 1.165 164 H CB 0.646 30.420 29.762 0.019 0.000 1.411 164 H HN -0.082 nan 8.280 nan 0.000 0.569 165 T N -0.352 114.234 114.554 0.053 0.000 2.896 165 T HA 0.642 4.994 4.350 0.003 0.000 0.297 165 T C 0.081 174.698 174.700 -0.137 0.000 1.108 165 T CA -0.572 61.498 62.100 -0.050 0.000 1.004 165 T CB 2.242 71.089 68.868 -0.036 0.000 1.159 165 T HN 0.363 nan 8.240 nan 0.000 0.499 166 G N 0.574 109.185 108.800 -0.314 0.000 2.698 166 G HA2 0.668 4.630 3.960 0.003 0.000 0.293 166 G HA3 0.668 4.630 3.960 0.003 0.000 0.293 166 G C -2.223 172.370 174.900 -0.512 0.000 1.437 166 G CA -0.607 44.347 45.100 -0.243 0.000 0.852 166 G HN 0.477 nan 8.290 nan 0.000 0.499 167 F N 0.108 120.171 119.950 0.188 0.000 2.539 167 F HA 0.573 5.102 4.527 0.003 0.000 0.318 167 F C -0.265 175.562 175.800 0.046 0.000 1.135 167 F CA -0.822 57.261 58.000 0.138 0.000 0.915 167 F CB 2.461 41.560 39.000 0.165 0.000 1.176 167 F HN 0.396 nan 8.300 nan 0.000 0.440 168 L N 3.411 124.682 121.223 0.081 0.000 2.287 168 L HA 0.684 5.026 4.340 0.003 0.000 0.287 168 L C -0.416 176.413 176.870 -0.069 0.000 1.022 168 L CA 0.207 54.917 54.840 -0.216 0.000 0.814 168 L CB 1.308 43.126 42.059 -0.403 0.000 1.217 168 L HN 0.562 nan 8.230 nan 0.000 0.420 169 T N 6.566 121.101 114.554 -0.031 0.000 2.797 169 T HA 0.600 4.952 4.350 0.003 0.000 0.279 169 T C -0.163 174.558 174.700 0.035 0.000 0.991 169 T CA -0.126 62.030 62.100 0.093 0.000 0.979 169 T CB 0.794 69.821 68.868 0.265 0.000 0.943 169 T HN 0.425 nan 8.240 nan 0.000 0.444 170 I N 2.298 122.887 120.570 0.031 0.000 2.378 170 I HA 0.525 4.697 4.170 0.003 0.000 0.291 170 I C 1.164 177.299 176.117 0.029 0.000 0.992 170 I CA -0.251 61.061 61.300 0.020 0.000 1.154 170 I CB 1.525 39.503 38.000 -0.037 0.000 1.315 170 I HN 0.928 nan 8.210 nan 0.000 0.448 171 G N 4.122 112.922 108.800 -0.000 0.000 2.213 171 G HA2 -0.116 3.846 3.960 0.003 0.000 0.236 171 G HA3 -0.116 3.846 3.960 0.003 0.000 0.236 171 G C 0.239 174.971 174.900 -0.280 0.000 0.991 171 G CA -0.210 44.868 45.100 -0.036 0.000 0.629 171 G HN 1.144 nan 8.290 nan 0.000 0.517 172 G N -1.061 107.402 108.800 -0.563 0.000 2.559 172 G HA2 0.615 4.577 3.960 0.003 0.000 0.291 172 G HA3 0.615 4.577 3.960 0.003 0.000 0.291 172 G C -1.345 173.317 174.900 -0.397 0.000 1.424 172 G CA -0.599 43.846 45.100 -1.090 0.000 0.786 172 G HN 0.720 nan 8.290 nan 0.000 0.485 173 I N 1.339 121.844 120.570 -0.108 0.000 2.330 173 I HA 0.291 4.463 4.170 0.003 0.000 0.289 173 I C -0.485 175.825 176.117 0.321 0.000 1.001 173 I CA -0.720 60.714 61.300 0.223 0.000 1.193 173 I CB 1.751 39.906 38.000 0.258 0.000 1.345 173 I HN 0.187 nan 8.210 nan 0.000 0.461 174 E N 6.431 126.850 120.200 0.366 0.000 2.130 174 E HA 0.116 4.468 4.350 0.003 0.000 0.284 174 E C 0.593 177.203 176.600 0.018 0.000 1.018 174 E CA -0.275 56.199 56.400 0.123 0.000 0.817 174 E CB 1.311 30.931 29.700 -0.133 0.000 1.078 174 E HN 0.438 nan 8.360 nan 0.000 0.396 175 E N 2.384 122.534 120.200 -0.084 0.000 2.204 175 E HA -0.213 4.139 4.350 0.003 0.000 0.195 175 E C 1.734 178.042 176.600 -0.485 0.000 0.990 175 E CA 0.751 56.956 56.400 -0.326 0.000 0.821 175 E CB -0.036 29.502 29.700 -0.270 0.000 0.750 175 E HN 0.495 nan 8.360 nan 0.000 0.477 176 R N -0.196 120.007 120.500 -0.494 0.000 2.241 176 R HA -0.060 4.282 4.340 0.003 0.000 0.224 176 R C 1.585 177.536 176.300 -0.582 0.000 1.101 176 R CA 1.010 56.780 56.100 -0.550 0.000 0.995 176 R CB -0.454 29.473 30.300 -0.622 0.000 0.870 176 R HN 0.026 nan 8.270 nan 0.000 0.463 177 F N 0.279 119.919 119.950 -0.517 0.000 2.615 177 F HA 0.165 4.694 4.527 0.003 0.000 0.297 177 F C 0.373 175.924 175.800 -0.417 0.000 1.124 177 F CA -0.453 57.111 58.000 -0.728 0.000 1.451 177 F CB -0.126 38.212 39.000 -1.103 0.000 1.103 177 F HN 0.046 nan 8.300 nan 0.000 0.569 178 Y N -2.624 117.473 120.300 -0.338 0.000 2.615 178 Y HA 0.678 5.230 4.550 0.003 0.000 0.341 178 Y C -0.724 175.147 175.900 -0.048 0.000 1.089 178 Y CA -2.347 55.678 58.100 -0.126 0.000 1.049 178 Y CB 0.582 39.013 38.460 -0.048 0.000 1.296 178 Y HN -0.291 nan 8.280 nan 0.000 0.470 179 E N 1.409 121.673 120.200 0.107 0.000 2.191 179 E HA 0.500 4.852 4.350 0.003 0.000 0.278 179 E C 0.332 176.997 176.600 0.109 0.000 0.972 179 E CA 0.358 56.772 56.400 0.022 0.000 0.804 179 E CB 1.465 31.202 29.700 0.062 0.000 1.110 179 E HN 1.139 nan 8.360 nan 0.000 0.394 180 G N 4.315 113.129 108.800 0.023 0.000 2.752 180 G HA2 -0.201 3.761 3.960 0.003 0.000 0.234 180 G HA3 -0.201 3.761 3.960 0.003 0.000 0.234 180 G C -2.390 172.630 174.900 0.200 0.000 1.367 180 G CA -0.762 44.392 45.100 0.089 0.000 0.879 180 G HN 0.476 nan 8.290 nan 0.000 0.563 181 P HA 0.450 nan 4.420 nan 0.000 0.275 181 P C 0.254 177.711 177.300 0.261 0.000 1.228 181 P CA -0.367 62.882 63.100 0.248 0.000 0.786 181 P CB 0.795 32.594 31.700 0.165 0.000 0.927 182 L N 1.713 123.079 121.223 0.239 0.000 2.436 182 L HA 0.251 4.593 4.340 0.003 0.000 0.265 182 L C 0.966 177.844 176.870 0.013 0.000 1.168 182 L CA 0.244 55.086 54.840 0.003 0.000 0.815 182 L CB 0.270 42.184 42.059 -0.241 0.000 1.109 182 L HN 0.364 nan 8.230 nan 0.000 0.462 183 T N 1.243 115.749 114.554 -0.080 0.000 2.786 183 T HA 0.417 4.770 4.350 0.003 0.000 0.283 183 T C -0.833 173.793 174.700 -0.125 0.000 0.992 183 T CA -0.352 61.765 62.100 0.028 0.000 0.954 183 T CB 0.396 69.347 68.868 0.139 0.000 0.934 183 T HN 0.115 nan 8.240 nan 0.000 0.440 184 Y N 2.131 122.435 120.300 0.007 0.000 2.323 184 Y HA 0.402 4.954 4.550 0.004 0.000 0.331 184 Y C 0.884 176.776 175.900 -0.012 0.000 1.092 184 Y CA -0.744 57.337 58.100 -0.032 0.000 1.150 184 Y CB 0.966 39.411 38.460 -0.023 0.000 1.200 184 Y HN 0.419 nan 8.280 nan 0.000 0.472 185 E N 3.494 123.734 120.200 0.066 0.000 2.165 185 E HA 0.241 4.593 4.350 0.003 0.000 0.266 185 E C -0.868 175.769 176.600 0.061 0.000 0.889 185 E CA -0.831 55.594 56.400 0.042 0.000 0.756 185 E CB 1.616 31.292 29.700 -0.041 0.000 1.131 185 E HN 0.567 nan 8.360 nan 0.000 0.411 186 K N 2.296 122.737 120.400 0.068 0.000 2.382 186 K HA 0.206 4.528 4.320 0.003 0.000 0.275 186 K C 0.436 177.064 176.600 0.047 0.000 1.009 186 K CA -0.205 56.123 56.287 0.069 0.000 0.970 186 K CB 0.685 33.212 32.500 0.044 0.000 0.934 186 K HN 0.293 nan 8.250 nan 0.000 0.479 187 L N 2.735 123.996 121.223 0.063 0.000 2.461 187 L HA 0.001 4.343 4.340 0.003 0.000 0.272 187 L C 1.400 178.261 176.870 -0.014 0.000 1.197 187 L CA 0.176 55.034 54.840 0.030 0.000 0.836 187 L CB 0.153 42.205 42.059 -0.012 0.000 1.105 187 L HN 0.839 nan 8.230 nan 0.000 0.477 188 N N 0.232 118.926 118.700 -0.010 0.000 2.214 188 N HA 0.022 4.764 4.740 0.003 0.000 0.214 188 N C 0.005 175.510 175.510 -0.008 0.000 1.132 188 N CA -0.399 52.637 53.050 -0.023 0.000 0.856 188 N CB 0.512 38.987 38.487 -0.021 0.000 1.020 188 N HN 0.577 nan 8.380 nan 0.000 0.509 189 H N 0.463 119.460 119.070 -0.122 0.000 3.046 189 H HA 0.160 4.718 4.556 0.003 0.000 0.363 189 H C -0.636 174.530 175.328 -0.269 0.000 1.203 189 H CA -0.433 55.543 56.048 -0.120 0.000 1.169 189 H CB 2.182 31.936 29.762 -0.013 0.000 1.851 189 H HN -0.012 nan 8.280 nan 0.000 0.546 190 D N 3.062 123.375 120.400 -0.146 0.000 2.317 190 D HA 0.009 4.651 4.640 0.003 0.000 0.211 190 D C 1.493 177.551 176.300 -0.404 0.000 0.966 190 D CA 0.550 54.364 54.000 -0.310 0.000 0.876 190 D CB 1.132 41.788 40.800 -0.240 0.000 0.927 190 D HN 0.442 nan 8.370 nan 0.000 0.519 191 L N -0.914 120.334 121.223 0.042 0.000 2.858 191 L HA 0.193 4.535 4.340 0.003 0.000 0.251 191 L C -0.534 175.865 176.870 -0.785 0.000 1.149 191 L CA -0.087 54.517 54.840 -0.392 0.000 0.955 191 L CB 0.354 42.214 42.059 -0.331 0.000 1.289 191 L HN -0.142 nan 8.230 nan 0.000 0.542 192 Y N -2.440 117.591 120.300 -0.448 0.000 2.553 192 Y HA 0.293 4.845 4.550 0.004 0.000 0.347 192 Y C -0.849 174.918 175.900 -0.222 0.000 1.019 192 Y CA -1.349 56.589 58.100 -0.270 0.000 1.032 192 Y CB 0.855 39.152 38.460 -0.272 0.000 1.284 192 Y HN -0.077 nan 8.280 nan 0.000 0.466 193 W N 2.825 124.321 121.300 0.328 0.000 1.606 193 W HA 0.393 5.055 4.660 0.003 0.000 0.455 193 W C -0.029 176.570 176.519 0.134 0.000 0.711 193 W CA -0.108 57.413 57.345 0.292 0.000 1.876 193 W CB 0.248 29.964 29.460 0.427 0.000 1.776 193 W HN 0.297 nan 8.180 nan 0.000 0.229 194 Q N 3.687 123.610 119.800 0.204 0.000 2.337 194 Q HA 0.606 4.948 4.340 0.003 0.000 0.270 194 Q C -0.515 175.491 176.000 0.009 0.000 1.043 194 Q CA -0.730 55.105 55.803 0.053 0.000 0.794 194 Q CB 1.744 30.471 28.738 -0.018 0.000 1.281 194 Q HN 0.513 nan 8.270 nan 0.000 0.446 195 I N -0.897 119.639 120.570 -0.058 0.000 3.108 195 I HA 0.656 4.828 4.170 0.003 0.000 0.312 195 I C -0.769 175.297 176.117 -0.084 0.000 1.095 195 I CA -0.962 60.299 61.300 -0.064 0.000 1.000 195 I CB 2.557 40.501 38.000 -0.092 0.000 1.229 195 I HN 0.347 nan 8.210 nan 0.000 0.454 196 T N 4.444 118.967 114.554 -0.052 0.000 2.767 196 T HA 0.723 5.075 4.350 0.003 0.000 0.284 196 T C -0.369 174.321 174.700 -0.017 0.000 0.973 196 T CA -0.344 61.733 62.100 -0.038 0.000 0.996 196 T CB 0.865 69.721 68.868 -0.019 0.000 0.927 196 T HN 0.366 nan 8.240 nan 0.000 0.456 197 L N 2.401 123.621 121.223 -0.005 0.000 2.466 197 L HA 0.481 4.823 4.340 0.003 0.000 0.258 197 L C -0.900 176.020 176.870 0.084 0.000 0.973 197 L CA -1.269 53.603 54.840 0.055 0.000 0.826 197 L CB 2.413 44.504 42.059 0.053 0.000 1.372 197 L HN 0.450 nan 8.230 nan 0.000 0.409 198 D N 2.001 122.461 120.400 0.100 0.000 2.264 198 D HA 0.493 5.135 4.640 0.003 0.000 0.250 198 D C -0.229 176.068 176.300 -0.005 0.000 1.113 198 D CA 0.052 54.069 54.000 0.029 0.000 0.871 198 D CB 2.076 42.922 40.800 0.077 0.000 1.167 198 D HN 0.552 nan 8.370 nan 0.000 0.447 199 A N 3.001 125.709 122.820 -0.186 0.000 2.304 199 A HA 0.545 4.867 4.320 0.003 0.000 0.323 199 A C -0.958 176.379 177.584 -0.413 0.000 1.195 199 A CA -0.634 51.180 52.037 -0.373 0.000 0.826 199 A CB 0.437 19.105 19.000 -0.554 0.000 1.184 199 A HN 0.592 nan 8.150 nan 0.000 0.496 200 H N 0.270 119.224 119.070 -0.193 0.000 2.609 200 H HA 0.582 5.140 4.556 0.003 0.000 0.344 200 H C -1.016 174.283 175.328 -0.048 0.000 1.040 200 H CA -0.608 55.417 56.048 -0.038 0.000 1.216 200 H CB 1.881 31.615 29.762 -0.048 0.000 1.529 200 H HN 0.317 nan 8.280 nan 0.000 0.519 201 V N 3.345 123.350 119.914 0.153 0.000 2.445 201 V HA 0.569 4.691 4.120 0.003 0.000 0.283 201 V C 0.892 176.955 176.094 -0.051 0.000 1.014 201 V CA 0.079 62.379 62.300 0.000 0.000 0.852 201 V CB 0.799 32.638 31.823 0.026 0.000 1.021 201 V HN 1.203 nan 8.190 nan 0.000 0.435 202 G N 5.192 113.960 108.800 -0.054 0.000 2.531 202 G HA2 -0.300 3.662 3.960 0.003 0.000 0.274 202 G HA3 -0.300 3.662 3.960 0.003 0.000 0.274 202 G C 0.618 175.503 174.900 -0.024 0.000 1.159 202 G CA 0.536 45.602 45.100 -0.057 0.000 0.969 202 G HN 1.066 nan 8.290 nan 0.000 0.554 203 N N 1.464 120.138 118.700 -0.043 0.000 2.268 203 N HA 0.170 4.912 4.740 0.003 0.000 0.204 203 N C 0.934 176.436 175.510 -0.012 0.000 1.124 203 N CA 0.889 53.929 53.050 -0.018 0.000 0.838 203 N CB -0.069 38.402 38.487 -0.027 0.000 0.994 203 N HN 1.146 nan 8.380 nan 0.000 0.489 204 I N -2.127 118.424 120.570 -0.031 0.000 2.693 204 I HA 0.668 4.840 4.170 0.003 0.000 0.303 204 I C -0.338 175.870 176.117 0.152 0.000 1.025 204 I CA -1.338 59.957 61.300 -0.008 0.000 1.086 204 I CB 2.154 40.037 38.000 -0.195 0.000 1.268 204 I HN -0.116 nan 8.210 nan 0.000 0.440 205 M N 3.975 123.705 119.600 0.217 0.000 2.683 205 M HA 0.652 5.134 4.480 0.003 0.000 0.274 205 M C -2.254 174.140 176.300 0.156 0.000 1.272 205 M CA -0.884 54.506 55.300 0.150 0.000 0.833 205 M CB 2.858 35.365 32.600 -0.154 0.000 1.708 205 M HN 0.602 nan 8.290 nan 0.000 0.463 206 L N 1.846 123.055 121.223 -0.024 0.000 2.457 206 L HA 0.479 4.821 4.340 0.003 0.000 0.266 206 L C -0.849 175.982 176.870 -0.065 0.000 0.979 206 L CA -0.462 54.361 54.840 -0.028 0.000 0.857 206 L CB 2.034 44.053 42.059 -0.068 0.000 1.213 206 L HN 0.825 nan 8.230 nan 0.000 0.418 207 E N 3.325 123.493 120.200 -0.052 0.000 2.373 207 E HA 0.135 4.488 4.350 0.003 0.000 0.267 207 E C -0.260 176.334 176.600 -0.011 0.000 1.032 207 E CA -0.446 55.929 56.400 -0.042 0.000 0.889 207 E CB 0.573 30.262 29.700 -0.019 0.000 0.984 207 E HN 0.296 nan 8.360 nan 0.000 0.425 208 K N 0.060 120.461 120.400 0.002 0.000 3.311 208 K HA -0.242 4.080 4.320 0.003 0.000 0.270 208 K C -0.532 176.070 176.600 0.002 0.000 0.927 208 K CA 0.183 56.473 56.287 0.006 0.000 0.706 208 K CB -1.463 31.036 32.500 -0.001 0.000 1.418 208 K HN 0.546 nan 8.250 nan 0.000 0.459 209 A N 1.166 124.005 122.820 0.031 0.000 2.322 209 A HA 0.324 4.646 4.320 0.003 0.000 0.269 209 A C 0.354 177.933 177.584 -0.009 0.000 1.094 209 A CA -0.565 51.496 52.037 0.040 0.000 0.807 209 A CB 0.403 19.533 19.000 0.217 0.000 1.047 209 A HN 0.345 nan 8.150 nan 0.000 0.487 210 N N -0.119 118.534 118.700 -0.078 0.000 2.458 210 N HA 0.299 5.041 4.740 0.003 0.000 0.270 210 N C -1.188 174.220 175.510 -0.169 0.000 1.102 210 N CA 0.177 53.144 53.050 -0.138 0.000 0.967 210 N CB 0.806 39.170 38.487 -0.205 0.000 1.078 210 N HN 0.540 nan 8.380 nan 0.000 0.471 211 C N 3.798 122.985 119.300 -0.189 0.000 2.322 211 C HA 0.492 4.954 4.460 0.003 0.000 0.324 211 C C 0.665 175.503 174.990 -0.253 0.000 1.249 211 C CA -0.895 57.961 59.018 -0.270 0.000 1.453 211 C CB -0.554 26.925 27.740 -0.434 0.000 2.145 211 C HN 0.560 nan 8.230 nan 0.000 0.466 212 I N 3.535 123.962 120.570 -0.238 0.000 2.325 212 I HA 0.250 4.422 4.170 0.003 0.000 0.291 212 I C -0.124 175.931 176.117 -0.103 0.000 1.019 212 I CA -0.073 61.157 61.300 -0.117 0.000 1.302 212 I CB 0.934 38.874 38.000 -0.100 0.000 1.401 212 I HN 0.314 nan 8.210 nan 0.000 0.485 213 V N 5.508 125.425 119.914 0.006 0.000 2.368 213 V HA 0.236 4.359 4.120 0.003 0.000 0.266 213 V C -0.413 175.766 176.094 0.143 0.000 1.045 213 V CA -0.095 62.216 62.300 0.019 0.000 0.899 213 V CB 1.048 32.901 31.823 0.050 0.000 1.006 213 V HN 0.703 nan 8.190 nan 0.000 0.470 214 D N 2.806 123.225 120.400 0.031 0.000 2.616 214 D HA 0.242 4.884 4.640 0.003 0.000 0.238 214 D C 0.950 177.175 176.300 -0.123 0.000 1.354 214 D CA -0.063 53.926 54.000 -0.017 0.000 0.970 214 D CB 1.974 42.793 40.800 0.032 0.000 1.369 214 D HN 0.407 nan 8.370 nan 0.000 0.585 215 S N 1.539 117.048 115.700 -0.318 0.000 2.507 215 S HA 0.019 4.491 4.470 0.003 0.000 0.235 215 S C 1.839 176.262 174.600 -0.296 0.000 0.988 215 S CA 0.490 58.420 58.200 -0.449 0.000 0.944 215 S CB 0.019 62.557 63.200 -1.102 0.000 0.762 215 S HN 0.476 nan 8.310 nan 0.000 0.526 216 G N 0.472 109.150 108.800 -0.204 0.000 2.920 216 G HA2 0.263 4.225 3.960 0.003 0.000 0.208 216 G HA3 0.263 4.225 3.960 0.003 0.000 0.208 216 G C 0.070 174.942 174.900 -0.047 0.000 1.159 216 G CA 0.010 45.034 45.100 -0.126 0.000 0.784 216 G HN 0.475 nan 8.290 nan 0.000 0.535 217 T N -0.050 114.492 114.554 -0.020 0.000 2.792 217 T HA 0.342 4.694 4.350 0.003 0.000 0.280 217 T C 0.990 175.735 174.700 0.076 0.000 0.990 217 T CA -0.379 61.753 62.100 0.053 0.000 0.960 217 T CB 1.842 70.750 68.868 0.066 0.000 0.939 217 T HN -0.041 nan 8.240 nan 0.000 0.439 218 S N 1.661 117.451 115.700 0.149 0.000 2.561 218 S HA 0.311 4.783 4.470 0.003 0.000 0.225 218 S C 0.942 175.700 174.600 0.264 0.000 0.977 218 S CA 0.060 58.365 58.200 0.175 0.000 0.926 218 S CB 0.054 63.343 63.200 0.147 0.000 0.769 218 S HN 0.855 nan 8.310 nan 0.000 0.533 219 A N 0.720 123.696 122.820 0.260 0.000 2.475 219 A HA 0.755 5.077 4.320 0.003 0.000 0.281 219 A C -1.107 176.527 177.584 0.083 0.000 1.263 219 A CA -0.645 51.512 52.037 0.200 0.000 0.776 219 A CB 0.792 19.876 19.000 0.140 0.000 1.347 219 A HN 0.137 nan 8.150 nan 0.000 0.443 220 I N 2.095 122.682 120.570 0.029 0.000 2.321 220 I HA 0.336 4.508 4.170 0.003 0.000 0.291 220 I C 0.643 176.750 176.117 -0.017 0.000 0.998 220 I CA 0.194 61.457 61.300 -0.063 0.000 1.227 220 I CB 0.590 38.424 38.000 -0.277 0.000 1.368 220 I HN 0.754 nan 8.210 nan 0.000 0.466 221 T N 4.320 118.883 114.554 0.016 0.000 2.875 221 T HA 0.773 5.125 4.350 0.003 0.000 0.284 221 T C -0.278 174.447 174.700 0.042 0.000 0.995 221 T CA -0.586 61.531 62.100 0.027 0.000 1.060 221 T CB 1.857 70.763 68.868 0.064 0.000 0.967 221 T HN 0.231 nan 8.240 nan 0.000 0.476 222 V N 3.808 123.724 119.914 0.002 0.000 2.841 222 V HA 0.471 4.593 4.120 0.003 0.000 0.310 222 V C -2.559 173.457 176.094 -0.131 0.000 1.090 222 V CA -2.556 59.669 62.300 -0.125 0.000 0.930 222 V CB 2.137 34.083 31.823 0.206 0.000 1.014 222 V HN 0.768 nan 8.190 nan 0.000 0.425 223 P HA 0.024 nan 4.420 nan 0.000 0.264 223 P C 1.199 178.508 177.300 0.015 0.000 1.183 223 P CA 0.511 63.549 63.100 -0.104 0.000 0.763 223 P CB 0.507 32.112 31.700 -0.159 0.000 0.807 224 T N -0.184 114.382 114.554 0.020 0.000 2.685 224 T HA -0.311 4.041 4.350 0.003 0.000 0.268 224 T C 1.477 176.204 174.700 0.045 0.000 1.034 224 T CA 2.049 64.171 62.100 0.036 0.000 1.149 224 T CB -1.089 67.795 68.868 0.026 0.000 0.860 224 T HN 0.376 nan 8.240 nan 0.000 0.449 225 D N 0.064 120.493 120.400 0.048 0.000 2.117 225 D HA -0.102 4.540 4.640 0.003 0.000 0.197 225 D C 1.759 178.096 176.300 0.063 0.000 0.987 225 D CA 0.937 54.964 54.000 0.045 0.000 0.829 225 D CB -0.495 40.332 40.800 0.045 0.000 0.961 225 D HN 0.445 nan 8.370 nan 0.000 0.460 226 F N 0.102 120.024 119.950 -0.046 0.000 2.146 226 F HA -0.056 4.473 4.527 0.004 0.000 0.298 226 F C 1.890 177.668 175.800 -0.036 0.000 1.096 226 F CA 0.757 58.737 58.000 -0.035 0.000 1.275 226 F CB -0.273 38.704 39.000 -0.038 0.000 1.008 226 F HN 0.070 nan 8.300 nan 0.000 0.480 227 L N 0.915 122.231 121.223 0.155 0.000 2.017 227 L HA -0.215 4.127 4.340 0.003 0.000 0.208 227 L C 1.899 178.709 176.870 -0.099 0.000 1.073 227 L CA 2.057 56.909 54.840 0.020 0.000 0.745 227 L CB -1.351 40.704 42.059 -0.007 0.000 0.894 227 L HN 0.178 nan 8.230 nan 0.000 0.432 228 N N -0.805 117.859 118.700 -0.060 0.000 2.104 228 N HA -0.232 4.510 4.740 0.003 0.000 0.190 228 N C 1.631 177.077 175.510 -0.107 0.000 1.024 228 N CA 1.479 54.490 53.050 -0.064 0.000 0.853 228 N CB -0.089 38.383 38.487 -0.025 0.000 1.008 228 N HN 0.414 nan 8.380 nan 0.000 0.424 229 K N 0.522 120.830 120.400 -0.153 0.000 2.103 229 K HA -0.008 4.314 4.320 0.003 0.000 0.204 229 K C 2.021 178.472 176.600 -0.249 0.000 1.052 229 K CA 0.917 57.085 56.287 -0.198 0.000 0.945 229 K CB -0.038 32.313 32.500 -0.248 0.000 0.722 229 K HN 0.185 nan 8.250 nan 0.000 0.443 230 M N 0.693 120.097 119.600 -0.327 0.000 2.080 230 M HA -0.163 4.320 4.480 0.003 0.000 0.260 230 M C 1.804 177.986 176.300 -0.197 0.000 1.068 230 M CA 1.650 56.766 55.300 -0.306 0.000 1.109 230 M CB -0.212 32.211 32.600 -0.294 0.000 1.342 230 M HN 0.099 nan 8.290 nan 0.000 0.405 231 L N -0.436 120.685 121.223 -0.171 0.000 2.599 231 L HA 0.015 4.358 4.340 0.003 0.000 0.230 231 L C 0.820 177.640 176.870 -0.084 0.000 1.141 231 L CA -0.349 54.415 54.840 -0.127 0.000 0.877 231 L CB -0.653 41.313 42.059 -0.155 0.000 1.009 231 L HN 0.236 nan 8.230 nan 0.000 0.447 232 Q N 2.103 121.849 119.800 -0.090 0.000 2.264 232 Q HA -0.115 4.227 4.340 0.003 0.000 0.296 232 Q C 0.418 176.387 176.000 -0.051 0.000 1.103 232 Q CA 0.550 56.314 55.803 -0.065 0.000 0.967 232 Q CB -0.142 28.551 28.738 -0.074 0.000 1.090 232 Q HN 0.216 nan 8.270 nan 0.000 0.379 233 N N 3.313 121.993 118.700 -0.034 0.000 2.721 233 N HA -0.233 4.509 4.740 0.003 0.000 0.249 233 N C -0.563 174.934 175.510 -0.023 0.000 1.072 233 N CA 1.040 54.075 53.050 -0.024 0.000 0.710 233 N CB -1.098 37.374 38.487 -0.025 0.000 0.993 233 N HN 0.667 nan 8.380 nan 0.000 0.547 234 L N -0.057 121.152 121.223 -0.023 0.000 2.769 234 L HA 0.100 4.442 4.340 0.003 0.000 0.240 234 L C 0.038 176.909 176.870 0.002 0.000 1.163 234 L CA -0.119 54.712 54.840 -0.016 0.000 0.962 234 L CB 0.064 42.107 42.059 -0.027 0.000 1.258 234 L HN 0.043 nan 8.230 nan 0.000 0.513 235 D N 0.547 120.950 120.400 0.005 0.000 2.746 235 D HA -0.128 4.514 4.640 0.003 0.000 0.236 235 D C -0.403 175.916 176.300 0.031 0.000 1.129 235 D CA 0.433 54.443 54.000 0.016 0.000 0.691 235 D CB -1.243 39.566 40.800 0.015 0.000 1.077 235 D HN 0.038 nan 8.370 nan 0.000 0.432 236 V N 1.013 120.949 119.914 0.037 0.000 2.604 236 V HA 0.697 4.819 4.120 0.003 0.000 0.305 236 V C 0.683 176.833 176.094 0.092 0.000 1.043 236 V CA -0.912 61.430 62.300 0.071 0.000 0.888 236 V CB 2.444 34.300 31.823 0.055 0.000 0.995 236 V HN 0.248 nan 8.190 nan 0.000 0.429 237 I N 0.874 121.511 120.570 0.113 0.000 2.865 237 I HA 0.672 4.845 4.170 0.003 0.000 0.302 237 I C -0.760 175.383 176.117 0.043 0.000 1.140 237 I CA -0.995 60.351 61.300 0.077 0.000 1.021 237 I CB 2.201 40.201 38.000 -0.000 0.000 1.233 237 I HN 0.553 nan 8.210 nan 0.000 0.427 238 K N 3.944 124.295 120.400 -0.082 0.000 2.201 238 K HA 0.493 4.815 4.320 0.003 0.000 0.278 238 K C -1.020 175.351 176.600 -0.381 0.000 1.027 238 K CA -0.579 55.455 56.287 -0.421 0.000 0.909 238 K CB 1.672 33.818 32.500 -0.591 0.000 1.062 238 K HN 0.631 nan 8.250 nan 0.000 0.465 239 V N 7.075 126.679 119.914 -0.517 0.000 2.446 239 V HA 0.093 4.215 4.120 0.003 0.000 0.276 239 V C -2.127 173.737 176.094 -0.383 0.000 1.030 239 V CA -1.566 60.462 62.300 -0.453 0.000 1.033 239 V CB 0.584 31.988 31.823 -0.700 0.000 0.993 239 V HN 0.809 nan 8.190 nan 0.000 0.477 240 P HA 0.091 nan 4.420 nan 0.000 0.260 240 P C 0.036 177.115 177.300 -0.368 0.000 1.185 240 P CA 0.357 63.136 63.100 -0.535 0.000 0.763 240 P CB -0.084 31.335 31.700 -0.468 0.000 0.776 241 F N -0.244 119.666 119.950 -0.067 0.000 2.871 241 F HA -0.236 4.294 4.527 0.003 0.000 0.326 241 F C 0.132 175.933 175.800 0.000 0.000 0.675 241 F CA 0.463 58.447 58.000 -0.027 0.000 1.188 241 F CB -2.134 36.859 39.000 -0.012 0.000 1.567 241 F HN 0.240 nan 8.300 nan 0.000 0.325 242 L N 2.339 123.597 121.223 0.058 0.000 2.346 242 L HA 0.429 4.771 4.340 0.003 0.000 0.276 242 L C -1.658 175.293 176.870 0.134 0.000 1.006 242 L CA -1.840 53.086 54.840 0.143 0.000 0.817 242 L CB 1.990 44.146 42.059 0.163 0.000 1.272 242 L HN -0.364 nan 8.230 nan 0.000 0.421 243 P HA 0.004 nan 4.420 nan 0.000 0.246 243 P C -1.120 176.586 177.300 0.677 0.000 1.675 243 P CA 0.377 63.721 63.100 0.407 0.000 0.908 243 P CB -0.819 31.097 31.700 0.359 0.000 1.890 244 F N -2.533 117.460 119.950 0.072 0.000 2.746 244 F HA 0.465 4.995 4.527 0.004 0.000 0.311 244 F C -1.888 173.860 175.800 -0.086 0.000 1.135 244 F CA -2.229 55.849 58.000 0.131 0.000 0.954 244 F CB 0.138 39.291 39.000 0.255 0.000 1.276 244 F HN -0.286 nan 8.300 nan 0.000 0.440 245 Y N 1.692 122.102 120.300 0.183 0.000 2.352 245 Y HA 0.720 5.272 4.550 0.003 0.000 0.326 245 Y C 0.349 176.327 175.900 0.129 0.000 1.166 245 Y CA -0.772 57.356 58.100 0.046 0.000 1.182 245 Y CB 1.903 40.402 38.460 0.064 0.000 1.216 245 Y HN 0.692 nan 8.280 nan 0.000 0.474 246 V N -0.895 119.133 119.914 0.190 0.000 3.040 246 V HA 0.949 5.071 4.120 0.003 0.000 0.312 246 V C -0.622 175.556 176.094 0.139 0.000 1.115 246 V CA -0.544 61.865 62.300 0.181 0.000 0.998 246 V CB 1.788 33.682 31.823 0.118 0.000 1.042 246 V HN 0.799 nan 8.190 nan 0.000 0.433 247 T N 1.699 116.326 114.554 0.120 0.000 2.786 247 T HA 0.493 4.845 4.350 0.003 0.000 0.316 247 T C -1.290 173.445 174.700 0.057 0.000 1.503 247 T CA -0.670 61.480 62.100 0.084 0.000 1.019 247 T CB 1.407 70.330 68.868 0.091 0.000 1.415 247 T HN 0.889 nan 8.240 nan 0.000 0.496 248 L N 2.852 124.100 121.223 0.040 0.000 2.455 248 L HA 0.167 4.509 4.340 0.003 0.000 0.272 248 L C 1.891 178.763 176.870 0.003 0.000 1.174 248 L CA -0.640 54.215 54.840 0.026 0.000 0.869 248 L CB 0.396 42.471 42.059 0.026 0.000 1.130 248 L HN 0.870 nan 8.230 nan 0.000 0.474 249 c N 1.392 119.972 118.600 -0.033 0.000 2.403 249 c HA -0.144 4.428 4.570 0.003 0.000 0.282 249 c C 2.207 176.275 174.090 -0.038 0.000 1.297 249 c CA 1.026 57.299 56.329 -0.094 0.000 1.785 249 c CB -1.290 41.092 42.510 -0.213 0.000 1.963 249 c HN 0.987 nan 8.230 nan 0.000 0.507 250 N N 0.964 119.663 118.700 -0.003 0.000 2.383 250 N HA -0.060 4.682 4.740 0.003 0.000 0.192 250 N C 0.036 175.548 175.510 0.004 0.000 1.141 250 N CA 0.197 53.250 53.050 0.006 0.000 0.851 250 N CB -0.854 37.644 38.487 0.018 0.000 0.976 250 N HN 0.433 nan 8.380 nan 0.000 0.465 251 N N 1.929 120.633 118.700 0.006 0.000 2.315 251 N HA -0.097 4.645 4.740 0.003 0.000 0.270 251 N C 0.560 176.074 175.510 0.007 0.000 1.329 251 N CA 0.351 53.408 53.050 0.012 0.000 0.860 251 N CB 0.547 39.049 38.487 0.024 0.000 1.095 251 N HN 0.360 nan 8.380 nan 0.000 0.487 252 S N 2.724 118.428 115.700 0.006 0.000 2.593 252 S HA 0.113 4.585 4.470 0.003 0.000 0.217 252 S C 0.956 175.558 174.600 0.003 0.000 0.966 252 S CA 0.152 58.354 58.200 0.003 0.000 0.914 252 S CB 0.165 63.366 63.200 0.002 0.000 0.776 252 S HN 0.572 nan 8.310 nan 0.000 0.523 253 K N 0.808 121.212 120.400 0.006 0.000 2.367 253 K HA 0.322 4.644 4.320 0.003 0.000 0.194 253 K C -0.090 176.514 176.600 0.008 0.000 1.027 253 K CA -0.142 56.145 56.287 0.002 0.000 1.075 253 K CB 0.008 32.507 32.500 -0.003 0.000 0.845 253 K HN 0.384 nan 8.250 nan 0.000 0.529 254 L N 4.289 125.530 121.223 0.029 0.000 2.499 254 L HA 0.064 4.406 4.340 0.003 0.000 0.273 254 L C -1.722 175.185 176.870 0.063 0.000 1.195 254 L CA -1.374 53.511 54.840 0.074 0.000 0.882 254 L CB -0.239 41.888 42.059 0.113 0.000 1.133 254 L HN -0.004 nan 8.230 nan 0.000 0.483 255 P HA 0.173 nan 4.420 nan 0.000 0.276 255 P C -0.768 176.551 177.300 0.031 0.000 1.244 255 P CA -0.446 62.638 63.100 -0.027 0.000 0.801 255 P CB 1.227 32.829 31.700 -0.162 0.000 1.006 256 T N 1.884 116.439 114.554 0.001 0.000 2.794 256 T HA 0.408 4.760 4.350 0.003 0.000 0.280 256 T C -0.123 174.580 174.700 0.005 0.000 0.987 256 T CA -0.046 62.113 62.100 0.097 0.000 0.993 256 T CB -0.011 68.920 68.868 0.105 0.000 0.939 256 T HN 0.117 nan 8.240 nan 0.000 0.449 257 F N 2.390 122.416 119.950 0.127 0.000 2.443 257 F HA 0.311 4.840 4.527 0.004 0.000 0.353 257 F C 1.220 176.914 175.800 -0.177 0.000 1.101 257 F CA -0.257 57.683 58.000 -0.101 0.000 1.226 257 F CB 0.687 39.664 39.000 -0.039 0.000 1.140 257 F HN 0.466 nan 8.300 nan 0.000 0.557 258 E N 3.322 123.388 120.200 -0.223 0.000 2.244 258 E HA 0.363 4.715 4.350 0.003 0.000 0.260 258 E C -1.558 174.856 176.600 -0.311 0.000 0.884 258 E CA -0.602 55.722 56.400 -0.126 0.000 0.777 258 E CB 1.586 31.264 29.700 -0.036 0.000 1.197 258 E HN 0.289 nan 8.360 nan 0.000 0.416 259 F N 1.461 121.495 119.950 0.140 0.000 2.467 259 F HA 0.387 4.916 4.527 0.004 0.000 0.336 259 F C 0.433 176.275 175.800 0.070 0.000 1.123 259 F CA -0.632 57.414 58.000 0.077 0.000 0.964 259 F CB 2.050 41.061 39.000 0.018 0.000 1.136 259 F HN 0.200 nan 8.300 nan 0.000 0.447 260 T N -0.866 113.823 114.554 0.226 0.000 2.907 260 T HA 0.844 5.196 4.350 0.003 0.000 0.292 260 T C -0.375 174.384 174.700 0.097 0.000 1.043 260 T CA -0.708 61.444 62.100 0.087 0.000 1.003 260 T CB 1.869 70.767 68.868 0.051 0.000 1.084 260 T HN 0.646 nan 8.240 nan 0.000 0.483 261 S N 0.717 116.442 115.700 0.042 0.000 2.811 261 S HA 0.528 5.000 4.470 0.003 0.000 0.311 261 S C 0.423 175.037 174.600 0.023 0.000 1.152 261 S CA -0.888 57.346 58.200 0.057 0.000 0.864 261 S CB 1.364 64.622 63.200 0.097 0.000 1.226 261 S HN 0.615 nan 8.310 nan 0.000 0.541 262 E N 0.640 120.858 120.200 0.029 0.000 2.347 262 E HA 0.017 4.369 4.350 0.003 0.000 0.196 262 E C 0.475 177.084 176.600 0.014 0.000 1.008 262 E CA 0.898 57.310 56.400 0.019 0.000 0.852 262 E CB -0.561 29.152 29.700 0.022 0.000 0.783 262 E HN 0.684 nan 8.360 nan 0.000 0.505 263 N N -0.567 118.146 118.700 0.022 0.000 2.181 263 N HA 0.197 4.939 4.740 0.003 0.000 0.207 263 N C 0.285 175.785 175.510 -0.016 0.000 1.182 263 N CA 0.419 53.483 53.050 0.023 0.000 0.893 263 N CB 1.669 40.193 38.487 0.062 0.000 1.032 263 N HN 0.057 nan 8.380 nan 0.000 0.513 264 G N -0.075 108.669 108.800 -0.092 0.000 2.608 264 G HA2 0.478 4.440 3.960 0.003 0.000 0.291 264 G HA3 0.478 4.440 3.960 0.003 0.000 0.291 264 G C -1.956 172.620 174.900 -0.539 0.000 1.425 264 G CA -0.621 44.288 45.100 -0.318 0.000 0.787 264 G HN -0.028 nan 8.290 nan 0.000 0.484 265 K N 0.008 119.962 120.400 -0.744 0.000 2.507 265 K HA 0.640 4.962 4.320 0.003 0.000 0.251 265 K C -1.844 174.333 176.600 -0.705 0.000 0.943 265 K CA -0.770 55.185 56.287 -0.553 0.000 0.794 265 K CB 1.539 33.900 32.500 -0.231 0.000 1.188 265 K HN 0.471 nan 8.250 nan 0.000 0.428 266 Y N 1.212 121.566 120.300 0.090 0.000 2.376 266 Y HA 0.372 4.924 4.550 0.003 0.000 0.340 266 Y C 0.202 176.297 175.900 0.326 0.000 0.965 266 Y CA -0.790 57.365 58.100 0.093 0.000 1.078 266 Y CB 2.257 40.655 38.460 -0.103 0.000 1.193 266 Y HN 0.602 nan 8.280 nan 0.000 0.452 267 T N 0.340 115.209 114.554 0.524 0.000 2.916 267 T HA 0.762 5.114 4.350 0.003 0.000 0.292 267 T C -1.577 173.408 174.700 0.476 0.000 1.055 267 T CA -0.851 61.504 62.100 0.425 0.000 1.009 267 T CB 1.982 71.000 68.868 0.250 0.000 1.118 267 T HN 0.447 nan 8.240 nan 0.000 0.497 268 L N 1.830 123.339 121.223 0.476 0.000 2.457 268 L HA 0.581 4.923 4.340 0.003 0.000 0.266 268 L C -0.795 176.382 176.870 0.511 0.000 0.979 268 L CA -0.402 54.717 54.840 0.464 0.000 0.857 268 L CB 1.433 43.850 42.059 0.597 0.000 1.213 268 L HN 0.743 nan 8.230 nan 0.000 0.418 269 E N 4.990 125.433 120.200 0.405 0.000 2.371 269 E HA 0.313 4.665 4.350 0.003 0.000 0.257 269 E C -1.827 174.844 176.600 0.117 0.000 1.134 269 E CA -1.618 54.949 56.400 0.277 0.000 0.919 269 E CB 0.273 30.096 29.700 0.206 0.000 1.025 269 E HN 0.356 nan 8.360 nan 0.000 0.438 270 P HA -0.199 nan 4.420 nan 0.000 0.217 270 P C 0.282 177.215 177.300 -0.613 0.000 1.151 270 P CA 1.311 63.926 63.100 -0.807 0.000 0.849 270 P CB 0.244 31.709 31.700 -0.391 0.000 0.787 271 E N -1.674 118.355 120.200 -0.285 0.000 2.171 271 E HA -0.213 4.139 4.350 0.003 0.000 0.197 271 E C 1.695 178.127 176.600 -0.280 0.000 0.997 271 E CA 1.339 57.574 56.400 -0.274 0.000 0.810 271 E CB -1.284 28.233 29.700 -0.305 0.000 0.738 271 E HN 0.459 nan 8.360 nan 0.000 0.467 272 Y N -0.789 119.462 120.300 -0.081 0.000 2.439 272 Y HA -0.125 4.427 4.550 0.003 0.000 0.292 272 Y C 1.397 177.381 175.900 0.140 0.000 1.130 272 Y CA 0.973 59.094 58.100 0.034 0.000 1.254 272 Y CB -0.141 38.372 38.460 0.088 0.000 1.000 272 Y HN 0.280 nan 8.280 nan 0.000 0.554 273 Y N -2.580 117.882 120.300 0.270 0.000 2.531 273 Y HA 0.513 5.065 4.550 0.003 0.000 0.249 273 Y C -0.500 175.509 175.900 0.183 0.000 1.168 273 Y CA -1.199 57.046 58.100 0.242 0.000 1.226 273 Y CB -0.659 37.986 38.460 0.308 0.000 1.177 273 Y HN -0.207 nan 8.280 nan 0.000 0.527 274 L N 2.158 123.450 121.223 0.115 0.000 2.322 274 L HA 0.553 4.895 4.340 0.003 0.000 0.279 274 L C -0.523 176.387 176.870 0.066 0.000 1.036 274 L CA -0.653 54.238 54.840 0.085 0.000 0.807 274 L CB 2.071 44.089 42.059 -0.068 0.000 1.226 274 L HN 0.167 nan 8.230 nan 0.000 0.433 275 Q N 2.009 121.852 119.800 0.072 0.000 2.263 275 Q HA 0.281 4.624 4.340 0.003 0.000 0.266 275 Q C -1.171 174.861 176.000 0.053 0.000 1.002 275 Q CA -0.744 55.105 55.803 0.076 0.000 0.790 275 Q CB 1.841 30.637 28.738 0.096 0.000 1.272 275 Q HN 0.545 nan 8.270 nan 0.000 0.435 276 H N 3.595 122.696 119.070 0.051 0.000 3.001 276 H HA 0.064 4.622 4.556 0.003 0.000 0.334 276 H C 0.408 175.767 175.328 0.050 0.000 1.034 276 H CA 0.971 57.050 56.048 0.051 0.000 1.420 276 H CB 0.605 30.387 29.762 0.033 0.000 1.405 276 H HN 0.538 nan 8.280 nan 0.000 0.593 277 I N 0.517 121.184 120.570 0.161 0.000 2.976 277 I HA 0.111 4.283 4.170 0.003 0.000 0.328 277 I C 1.330 177.522 176.117 0.124 0.000 1.396 277 I CA -0.612 60.758 61.300 0.117 0.000 0.869 277 I CB 0.549 38.616 38.000 0.112 0.000 2.156 277 I HN 0.482 nan 8.210 nan 0.000 0.595 278 E N 1.276 121.559 120.200 0.139 0.000 2.171 278 E HA -0.277 4.075 4.350 0.003 0.000 0.197 278 E C 0.502 177.147 176.600 0.074 0.000 0.997 278 E CA 1.912 58.379 56.400 0.110 0.000 0.810 278 E CB -0.369 29.377 29.700 0.077 0.000 0.738 278 E HN 0.662 nan 8.360 nan 0.000 0.467 279 D N 0.638 121.075 120.400 0.061 0.000 2.263 279 D HA -0.074 4.569 4.640 0.003 0.000 0.208 279 D C 1.981 178.314 176.300 0.056 0.000 0.971 279 D CA 0.974 55.002 54.000 0.047 0.000 0.867 279 D CB 0.174 40.995 40.800 0.034 0.000 0.929 279 D HN 0.112 nan 8.370 nan 0.000 0.492 280 V N -0.630 119.329 119.914 0.074 0.000 2.426 280 V HA 0.280 4.402 4.120 0.003 0.000 0.242 280 V C 1.207 177.350 176.094 0.081 0.000 1.036 280 V CA 1.264 63.616 62.300 0.088 0.000 1.044 280 V CB 0.061 31.962 31.823 0.129 0.000 0.688 280 V HN 0.271 nan 8.190 nan 0.000 0.462 281 G N -0.696 108.155 108.800 0.085 0.000 2.702 281 G HA2 0.530 4.492 3.960 0.003 0.000 0.296 281 G HA3 0.530 4.492 3.960 0.003 0.000 0.296 281 G C -3.465 171.484 174.900 0.082 0.000 1.463 281 G CA -0.972 44.172 45.100 0.075 0.000 0.890 281 G HN -0.033 nan 8.290 nan 0.000 0.534 282 P HA 0.335 nan 4.420 nan 0.000 0.267 282 P C 1.058 178.410 177.300 0.087 0.000 1.205 282 P CA 1.605 64.751 63.100 0.076 0.000 0.765 282 P CB 1.202 32.935 31.700 0.054 0.000 0.828 283 G N 2.094 110.968 108.800 0.123 0.000 2.168 283 G HA2 -0.256 3.706 3.960 0.003 0.000 0.263 283 G HA3 -0.256 3.706 3.960 0.003 0.000 0.263 283 G C -0.104 174.843 174.900 0.079 0.000 0.977 283 G CA -0.264 44.907 45.100 0.118 0.000 0.659 283 G HN 0.441 nan 8.290 nan 0.000 0.533 284 L N -0.090 121.187 121.223 0.090 0.000 2.325 284 L HA 0.642 4.984 4.340 0.003 0.000 0.279 284 L C 0.445 177.335 176.870 0.034 0.000 1.054 284 L CA -0.931 53.950 54.840 0.068 0.000 0.804 284 L CB 1.646 43.763 42.059 0.097 0.000 1.200 284 L HN 0.199 nan 8.230 nan 0.000 0.436 285 c N 3.418 122.028 118.600 0.017 0.000 2.712 285 c HA 0.625 5.197 4.570 0.003 0.000 0.308 285 c C 0.216 174.390 174.090 0.139 0.000 1.201 285 c CA -0.899 55.430 56.329 -0.001 0.000 1.554 285 c CB 1.808 44.253 42.510 -0.108 0.000 2.117 285 c HN 0.842 nan 8.230 nan 0.000 0.480 286 M N 1.952 121.667 119.600 0.190 0.000 2.528 286 M HA 0.844 5.326 4.480 0.003 0.000 0.318 286 M C -1.531 174.955 176.300 0.310 0.000 1.195 286 M CA -0.250 55.247 55.300 0.328 0.000 1.000 286 M CB 0.650 33.459 32.600 0.350 0.000 1.615 286 M HN 0.270 nan 8.290 nan 0.000 0.469 287 L N 2.304 123.760 121.223 0.389 0.000 2.309 287 L HA 0.385 4.728 4.340 0.003 0.000 0.282 287 L C 0.031 177.147 176.870 0.409 0.000 1.036 287 L CA -0.038 55.037 54.840 0.392 0.000 0.806 287 L CB 1.160 43.411 42.059 0.320 0.000 1.220 287 L HN 0.705 nan 8.230 nan 0.000 0.429 288 N N 4.670 123.612 118.700 0.403 0.000 3.331 288 N HA 0.351 5.093 4.740 0.003 0.000 0.303 288 N C -0.917 174.733 175.510 0.233 0.000 1.326 288 N CA 0.206 53.495 53.050 0.398 0.000 1.207 288 N CB 0.171 38.875 38.487 0.361 0.000 1.477 288 N HN 0.456 nan 8.380 nan 0.000 0.541 289 I N 1.453 122.093 120.570 0.115 0.000 2.569 289 I HA 0.473 4.645 4.170 0.003 0.000 0.290 289 I C -0.259 175.789 176.117 -0.114 0.000 1.088 289 I CA -0.956 60.330 61.300 -0.022 0.000 1.047 289 I CB 2.222 40.179 38.000 -0.071 0.000 1.237 289 I HN 0.010 nan 8.210 nan 0.000 0.421 290 I N 1.211 121.679 120.570 -0.170 0.000 2.994 290 I HA 0.842 5.014 4.170 0.003 0.000 0.306 290 I C -0.233 175.859 176.117 -0.042 0.000 1.195 290 I CA -0.842 60.367 61.300 -0.152 0.000 1.001 290 I CB 2.303 40.016 38.000 -0.478 0.000 1.244 290 I HN 0.540 nan 8.210 nan 0.000 0.437 291 G N 3.647 112.470 108.800 0.038 0.000 2.339 291 G HA2 0.586 4.548 3.960 0.003 0.000 0.287 291 G HA3 0.586 4.548 3.960 0.003 0.000 0.287 291 G C -1.345 173.563 174.900 0.012 0.000 1.163 291 G CA -0.327 44.794 45.100 0.034 0.000 0.872 291 G HN 0.613 nan 8.290 nan 0.000 0.464 292 L N 2.223 123.453 121.223 0.012 0.000 2.516 292 L HA 0.460 4.802 4.340 0.003 0.000 0.267 292 L C -1.424 175.467 176.870 0.035 0.000 0.957 292 L CA -0.756 54.086 54.840 0.003 0.000 0.860 292 L CB 2.208 44.293 42.059 0.043 0.000 1.265 292 L HN 0.392 nan 8.230 nan 0.000 0.403 293 D N 3.971 124.345 120.400 -0.043 0.000 2.193 293 D HA 0.507 5.149 4.640 0.003 0.000 0.249 293 D C -0.851 175.389 176.300 -0.099 0.000 1.034 293 D CA 0.359 54.356 54.000 -0.004 0.000 0.902 293 D CB 1.534 42.317 40.800 -0.029 0.000 1.182 293 D HN 0.224 nan 8.370 nan 0.000 0.436 294 F N 0.087 119.977 119.950 -0.100 0.000 2.631 294 F HA 0.300 4.829 4.527 0.003 0.000 0.328 294 F C -1.282 174.469 175.800 -0.082 0.000 1.067 294 F CA -1.917 56.026 58.000 -0.095 0.000 0.969 294 F CB 0.845 39.772 39.000 -0.121 0.000 1.332 294 F HN 0.115 nan 8.300 nan 0.000 0.490 295 P HA -0.085 nan 4.420 nan 0.000 0.218 295 P C -0.451 176.870 177.300 0.036 0.000 1.148 295 P CA 1.190 64.318 63.100 0.048 0.000 0.822 295 P CB 0.013 31.734 31.700 0.035 0.000 0.784 296 V N -7.051 112.888 119.914 0.042 0.000 3.001 296 V HA 0.610 4.732 4.120 0.003 0.000 0.314 296 V C -2.923 173.142 176.094 -0.047 0.000 1.099 296 V CA -3.349 58.945 62.300 -0.010 0.000 0.989 296 V CB 1.336 33.141 31.823 -0.030 0.000 1.040 296 V HN -0.323 nan 8.190 nan 0.000 0.434 297 P HA 0.253 nan 4.420 nan 0.000 0.257 297 P C -0.494 176.667 177.300 -0.232 0.000 1.189 297 P CA 0.979 63.983 63.100 -0.160 0.000 0.780 297 P CB 0.036 31.665 31.700 -0.119 0.000 0.772 298 T N 3.565 117.893 114.554 -0.377 0.000 2.909 298 T HA 0.601 4.953 4.350 0.003 0.000 0.299 298 T C -0.902 173.423 174.700 -0.625 0.000 1.073 298 T CA -0.261 61.530 62.100 -0.516 0.000 0.999 298 T CB 0.847 69.144 68.868 -0.953 0.000 1.098 298 T HN -0.030 nan 8.240 nan 0.000 0.477 299 F N 1.299 121.016 119.950 -0.387 0.000 2.540 299 F HA 0.622 5.151 4.527 0.003 0.000 0.317 299 F C -0.099 175.482 175.800 -0.365 0.000 1.104 299 F CA -1.057 56.764 58.000 -0.299 0.000 0.913 299 F CB 1.451 40.301 39.000 -0.249 0.000 1.170 299 F HN 0.320 nan 8.300 nan 0.000 0.450 300 I N 4.491 125.016 120.570 -0.076 0.000 2.312 300 I HA 0.250 4.422 4.170 0.003 0.000 0.290 300 I C -0.666 175.360 176.117 -0.153 0.000 1.008 300 I CA -0.486 60.747 61.300 -0.112 0.000 1.226 300 I CB 1.104 39.102 38.000 -0.004 0.000 1.371 300 I HN 0.379 nan 8.210 nan 0.000 0.468 301 L N 7.236 128.285 121.223 -0.289 0.000 2.375 301 L HA 0.338 4.680 4.340 0.003 0.000 0.276 301 L C 1.018 177.800 176.870 -0.146 0.000 1.162 301 L CA -0.265 54.336 54.840 -0.398 0.000 0.991 301 L CB 0.002 41.504 42.059 -0.928 0.000 1.315 301 L HN 0.699 nan 8.230 nan 0.000 0.431 302 G N 0.611 109.384 108.800 -0.045 0.000 2.582 302 G HA2 -0.044 3.918 3.960 0.003 0.000 0.232 302 G HA3 -0.044 3.918 3.960 0.003 0.000 0.232 302 G C 0.721 175.650 174.900 0.049 0.000 1.458 302 G CA -0.175 44.929 45.100 0.007 0.000 1.062 302 G HN 0.555 nan 8.290 nan 0.000 0.566 303 D N 0.153 120.571 120.400 0.029 0.000 2.157 303 D HA -0.138 4.504 4.640 0.003 0.000 0.191 303 D C 0.026 176.372 176.300 0.077 0.000 1.004 303 D CA 1.856 55.869 54.000 0.021 0.000 0.854 303 D CB -0.945 39.863 40.800 0.014 0.000 0.936 303 D HN 0.045 nan 8.370 nan 0.000 0.446 304 P HA -0.128 nan 4.420 nan 0.000 0.216 304 P C 1.473 178.868 177.300 0.158 0.000 1.153 304 P CA 0.970 64.191 63.100 0.202 0.000 0.858 304 P CB -0.313 31.550 31.700 0.272 0.000 0.789 305 F N -0.360 119.590 119.950 0.001 0.000 2.146 305 F HA -0.105 4.424 4.527 0.003 0.000 0.298 305 F C 2.008 177.797 175.800 -0.019 0.000 1.096 305 F CA 1.561 59.548 58.000 -0.022 0.000 1.275 305 F CB -0.636 38.306 39.000 -0.096 0.000 1.008 305 F HN -0.229 nan 8.300 nan 0.000 0.480 306 M N -0.388 119.246 119.600 0.056 0.000 2.630 306 M HA -0.060 4.422 4.480 0.003 0.000 0.254 306 M C 1.649 177.884 176.300 -0.107 0.000 1.092 306 M CA 0.609 55.892 55.300 -0.029 0.000 1.087 306 M CB -0.155 32.457 32.600 0.020 0.000 1.453 306 M HN -0.036 nan 8.290 nan 0.000 0.509 307 R N 0.303 120.741 120.500 -0.104 0.000 2.161 307 R HA 0.010 4.352 4.340 0.003 0.000 0.213 307 R C 1.934 178.143 176.300 -0.151 0.000 1.055 307 R CA 0.929 56.990 56.100 -0.065 0.000 0.996 307 R CB -0.254 30.111 30.300 0.108 0.000 0.901 307 R HN 0.418 nan 8.270 nan 0.000 0.456 308 K N -0.646 119.457 120.400 -0.495 0.000 2.202 308 K HA 0.025 4.347 4.320 0.003 0.000 0.201 308 K C -0.360 175.752 176.600 -0.813 0.000 1.051 308 K CA 0.580 56.347 56.287 -0.868 0.000 0.977 308 K CB 0.430 31.940 32.500 -1.650 0.000 0.792 308 K HN -0.079 nan 8.250 nan 0.000 0.469 309 Y N 0.060 120.081 120.300 -0.465 0.000 2.364 309 Y HA 0.256 4.808 4.550 0.003 0.000 0.340 309 Y C -0.417 175.408 175.900 -0.125 0.000 0.975 309 Y CA -1.554 56.343 58.100 -0.338 0.000 1.089 309 Y CB 0.990 39.050 38.460 -0.667 0.000 1.192 309 Y HN -0.081 nan 8.280 nan 0.000 0.454 310 F N 3.784 123.757 119.950 0.039 0.000 2.471 310 F HA 0.467 4.996 4.527 0.003 0.000 0.353 310 F C 0.217 175.971 175.800 -0.077 0.000 1.113 310 F CA -0.400 57.632 58.000 0.054 0.000 1.262 310 F CB 0.589 39.675 39.000 0.142 0.000 1.146 310 F HN 0.511 nan 8.300 nan 0.000 0.578 311 T N 3.605 117.714 114.554 -0.742 0.000 2.886 311 T HA 0.707 5.059 4.350 0.003 0.000 0.292 311 T C -1.164 172.896 174.700 -1.067 0.000 1.012 311 T CA -0.891 60.728 62.100 -0.801 0.000 0.982 311 T CB 1.248 69.825 68.868 -0.484 0.000 1.018 311 T HN 0.461 nan 8.240 nan 0.000 0.451 312 V N 3.071 122.331 119.914 -1.091 0.000 2.448 312 V HA 0.556 4.678 4.120 0.003 0.000 0.295 312 V C -1.135 174.312 176.094 -1.079 0.000 1.025 312 V CA -0.855 60.925 62.300 -0.865 0.000 0.859 312 V CB 1.014 32.484 31.823 -0.588 0.000 0.988 312 V HN 0.884 nan 8.190 nan 0.000 0.431 313 F N 2.649 121.997 119.950 -1.002 0.000 2.347 313 F HA 0.431 4.959 4.527 0.003 0.000 0.366 313 F C 0.257 175.491 175.800 -0.942 0.000 1.107 313 F CA -0.770 56.362 58.000 -1.446 0.000 1.058 313 F CB 1.129 38.384 39.000 -2.908 0.000 1.236 313 F HN 0.385 nan 8.300 nan 0.000 0.456 314 D N 2.825 123.119 120.400 -0.175 0.000 2.412 314 D HA 0.119 4.761 4.640 0.003 0.000 0.224 314 D C 0.467 176.910 176.300 0.239 0.000 1.093 314 D CA -0.152 53.877 54.000 0.049 0.000 0.850 314 D CB 0.631 41.495 40.800 0.107 0.000 1.046 314 D HN 0.418 nan 8.370 nan 0.000 0.507 315 Y N 1.819 122.214 120.300 0.157 0.000 2.184 315 Y HA -0.133 4.419 4.550 0.004 0.000 0.290 315 Y C 2.029 177.886 175.900 -0.071 0.000 1.129 315 Y CA 0.901 58.970 58.100 -0.052 0.000 1.144 315 Y CB 0.151 38.462 38.460 -0.249 0.000 0.995 315 Y HN 0.406 nan 8.280 nan 0.000 0.513 316 D N -0.330 120.173 120.400 0.171 0.000 2.123 316 D HA -0.162 4.480 4.640 0.003 0.000 0.196 316 D C 1.123 177.524 176.300 0.168 0.000 0.992 316 D CA 1.274 55.355 54.000 0.136 0.000 0.833 316 D CB -0.293 40.567 40.800 0.100 0.000 0.954 316 D HN 0.400 nan 8.370 nan 0.000 0.455 317 N N 0.051 118.836 118.700 0.142 0.000 2.236 317 N HA -0.051 4.691 4.740 0.003 0.000 0.196 317 N C -0.396 175.277 175.510 0.271 0.000 1.114 317 N CA 0.012 53.161 53.050 0.165 0.000 0.859 317 N CB 0.288 38.791 38.487 0.026 0.000 0.982 317 N HN 0.317 nan 8.380 nan 0.000 0.493 318 H N 0.301 119.531 119.070 0.267 0.000 2.672 318 H HA -0.138 4.420 4.556 0.003 0.000 0.325 318 H C -0.158 175.281 175.328 0.185 0.000 1.158 318 H CA 0.973 57.161 56.048 0.233 0.000 1.134 318 H CB -1.635 28.159 29.762 0.052 0.000 1.553 318 H HN 0.363 nan 8.280 nan 0.000 0.419 319 S N -1.868 114.026 115.700 0.322 0.000 2.615 319 S HA 0.689 5.161 4.470 0.003 0.000 0.269 319 S C -0.481 174.235 174.600 0.193 0.000 1.161 319 S CA -0.849 57.502 58.200 0.252 0.000 0.817 319 S CB 3.252 66.601 63.200 0.249 0.000 1.131 319 S HN 0.073 nan 8.310 nan 0.000 0.467 320 V N 1.095 121.014 119.914 0.008 0.000 2.409 320 V HA 0.754 4.876 4.120 0.003 0.000 0.291 320 V C 0.735 176.557 176.094 -0.453 0.000 1.020 320 V CA -0.101 61.984 62.300 -0.358 0.000 0.848 320 V CB 1.334 32.900 31.823 -0.429 0.000 0.990 320 V HN 1.202 nan 8.190 nan 0.000 0.430 321 G N 4.933 113.294 108.800 -0.732 0.000 2.356 321 G HA2 0.740 4.702 3.960 0.003 0.000 0.298 321 G HA3 0.740 4.702 3.960 0.003 0.000 0.298 321 G C -0.837 173.595 174.900 -0.780 0.000 1.145 321 G CA -0.373 44.062 45.100 -1.108 0.000 0.850 321 G HN 0.600 nan 8.290 nan 0.000 0.487 322 I N 0.904 121.119 120.570 -0.592 0.000 2.647 322 I HA 0.710 4.882 4.170 0.003 0.000 0.295 322 I C 0.035 176.059 176.117 -0.154 0.000 1.078 322 I CA -0.827 60.225 61.300 -0.415 0.000 1.048 322 I CB 2.377 40.019 38.000 -0.597 0.000 1.239 322 I HN 0.677 nan 8.210 nan 0.000 0.421 323 A N 4.426 127.268 122.820 0.037 0.000 2.608 323 A HA 0.644 4.966 4.320 0.003 0.000 0.292 323 A C -1.528 176.285 177.584 0.382 0.000 1.066 323 A CA -0.615 51.568 52.037 0.243 0.000 0.676 323 A CB 1.427 20.591 19.000 0.274 0.000 1.277 323 A HN 0.594 nan 8.150 nan 0.000 0.413 324 L N 1.675 123.110 121.223 0.353 0.000 2.499 324 L HA 0.495 4.837 4.340 0.003 0.000 0.273 324 L C 0.814 177.806 176.870 0.204 0.000 1.195 324 L CA 0.901 55.852 54.840 0.184 0.000 0.882 324 L CB 0.441 42.568 42.059 0.113 0.000 1.133 324 L HN 1.122 nan 8.230 nan 0.000 0.483 325 A N 5.630 128.530 122.820 0.134 0.000 2.371 325 A HA 0.303 4.625 4.320 0.003 0.000 0.257 325 A C 0.067 177.775 177.584 0.206 0.000 1.089 325 A CA -0.493 51.702 52.037 0.264 0.000 0.794 325 A CB 0.054 19.197 19.000 0.238 0.000 1.029 325 A HN 0.747 nan 8.150 nan 0.000 0.488 326 K N 1.847 122.399 120.400 0.253 0.000 2.349 326 K HA 0.104 4.426 4.320 0.003 0.000 0.288 326 K C 0.451 177.180 176.600 0.216 0.000 1.058 326 K CA -0.122 56.255 56.287 0.151 0.000 0.953 326 K CB 1.056 33.583 32.500 0.045 0.000 0.997 326 K HN 0.658 nan 8.250 nan 0.000 0.477 327 K N 1.322 121.786 120.400 0.108 0.000 2.155 327 K HA -0.033 4.289 4.320 0.003 0.000 0.203 327 K C 0.123 176.768 176.600 0.076 0.000 1.052 327 K CA 0.849 57.155 56.287 0.032 0.000 0.948 327 K CB 0.144 32.624 32.500 -0.033 0.000 0.728 327 K HN 0.473 nan 8.250 nan 0.000 0.448 328 N N 1.287 120.050 118.700 0.104 0.000 2.531 328 N HA 0.163 4.906 4.740 0.003 0.000 0.268 328 N C -0.839 174.706 175.510 0.059 0.000 1.023 328 N CA -0.405 52.711 53.050 0.110 0.000 0.896 328 N CB 1.586 40.132 38.487 0.098 0.000 1.233 328 N HN -0.116 nan 8.380 nan 0.000 0.512 329 L N 0.000 121.255 121.223 0.054 0.000 2.949 329 L HA 0.000 4.342 4.340 0.003 0.000 0.249 329 L CA 0.000 54.809 54.840 -0.051 0.000 0.813 329 L CB 0.000 41.998 42.059 -0.102 0.000 0.961 329 L HN 0.000 nan 8.230 nan 0.000 0.502