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_B DATA FIRST_RESID 1 DATA SEQUENCE SSNDNIELVD FQNIMFYGDA EVGDNQQPFT FILDTGSANL WVPSVKcTTA DATA SEQUENCE GcLTKHLYDS SKSRTYEKDG TKVEMXXEHL 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 GIALAKKN 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 0.000 174.559 174.600 -0.068 0.000 1.055 1 S CA 0.000 58.176 58.200 -0.040 0.000 1.107 1 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 2 S N 0.948 116.618 115.700 -0.049 0.000 2.402 2 S HA -0.050 4.420 4.470 -0.000 0.000 0.229 2 S C 0.875 175.426 174.600 -0.080 0.000 1.021 2 S CA 1.101 59.268 58.200 -0.055 0.000 0.974 2 S CB -0.900 62.281 63.200 -0.031 0.000 0.800 2 S HN 0.672 nan 8.310 nan 0.000 0.484 3 N N 1.896 120.548 118.700 -0.081 0.000 2.313 3 N HA 0.196 4.936 4.740 -0.000 0.000 0.207 3 N C -0.803 174.488 175.510 -0.364 0.000 1.141 3 N CA 0.364 53.352 53.050 -0.104 0.000 0.830 3 N CB 0.359 38.866 38.487 0.033 0.000 1.008 3 N HN 0.584 nan 8.380 nan 0.000 0.481 4 D N 0.700 120.882 120.400 -0.363 0.000 2.362 4 D HA 0.064 4.704 4.640 -0.000 0.000 0.228 4 D C -1.294 174.828 176.300 -0.297 0.000 1.326 4 D CA -0.530 53.143 54.000 -0.545 0.000 0.927 4 D CB 0.119 40.584 40.800 -0.559 0.000 1.501 4 D HN 0.101 nan 8.370 nan 0.000 0.519 5 N N 2.098 120.646 118.700 -0.252 0.000 2.697 5 N HA 0.517 5.257 4.740 -0.000 0.000 0.272 5 N C -0.861 174.566 175.510 -0.138 0.000 1.381 5 N CA -0.699 52.253 53.050 -0.164 0.000 0.797 5 N CB 1.226 39.642 38.487 -0.117 0.000 1.523 5 N HN 0.210 nan 8.380 nan 0.000 0.518 6 I N 0.182 120.686 120.570 -0.110 0.000 2.412 6 I HA 0.269 4.439 4.170 -0.000 0.000 0.296 6 I C 0.148 176.248 176.117 -0.028 0.000 0.987 6 I CA -0.643 60.629 61.300 -0.047 0.000 1.180 6 I CB 1.449 39.404 38.000 -0.076 0.000 1.340 6 I HN 0.372 nan 8.210 nan 0.000 0.455 7 E N 3.757 123.975 120.200 0.030 0.000 2.214 7 E HA 0.153 4.503 4.350 -0.000 0.000 0.274 7 E C 0.445 177.088 176.600 0.071 0.000 0.977 7 E CA -0.739 55.670 56.400 0.015 0.000 0.827 7 E CB 2.247 31.952 29.700 0.009 0.000 1.130 7 E HN 0.440 nan 8.360 nan 0.000 0.394 8 L N 3.546 124.780 121.223 0.018 0.000 2.079 8 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 8 L C 1.970 178.909 176.870 0.115 0.000 1.081 8 L CA 1.613 56.485 54.840 0.052 0.000 0.752 8 L CB -0.428 41.626 42.059 -0.008 0.000 0.896 8 L HN 0.567 nan 8.230 nan 0.000 0.433 9 V N -0.216 119.741 119.914 0.071 0.000 2.568 9 V HA -0.278 3.842 4.120 -0.000 0.000 0.253 9 V C 1.975 178.118 176.094 0.081 0.000 1.072 9 V CA 2.310 64.648 62.300 0.063 0.000 1.084 9 V CB -0.651 31.188 31.823 0.026 0.000 0.676 9 V HN 0.572 nan 8.190 nan 0.000 0.469 10 D N -0.483 119.995 120.400 0.130 0.000 2.264 10 D HA -0.091 4.549 4.640 -0.000 0.000 0.208 10 D C 0.816 177.108 176.300 -0.014 0.000 0.966 10 D CA 1.201 55.258 54.000 0.095 0.000 0.864 10 D CB -0.045 40.875 40.800 0.201 0.000 0.933 10 D HN 0.583 nan 8.370 nan 0.000 0.499 11 F N 0.836 120.794 119.950 0.013 0.000 2.908 11 F HA 0.190 4.717 4.527 -0.000 0.000 0.328 11 F C 0.771 176.579 175.800 0.013 0.000 1.211 11 F CA -0.644 57.369 58.000 0.021 0.000 1.291 11 F CB 0.123 39.145 39.000 0.035 0.000 0.962 11 F HN -0.273 nan 8.300 nan 0.000 0.505 12 Q N 1.194 121.041 119.800 0.077 0.000 2.304 12 Q HA 0.131 4.471 4.340 -0.000 0.000 0.260 12 Q C -0.382 175.619 176.000 0.003 0.000 0.965 12 Q CA -0.147 55.678 55.803 0.037 0.000 0.898 12 Q CB 0.634 29.381 28.738 0.016 0.000 1.196 12 Q HN 0.178 nan 8.270 nan 0.000 0.402 13 N N 4.764 123.455 118.700 -0.015 0.000 2.678 13 N HA 0.264 5.004 4.740 -0.000 0.000 0.231 13 N C -1.211 174.245 175.510 -0.091 0.000 1.038 13 N CA -0.304 52.725 53.050 -0.034 0.000 0.932 13 N CB 0.389 38.851 38.487 -0.042 0.000 1.176 13 N HN 0.545 nan 8.380 nan 0.000 0.511 14 I N 2.967 123.485 120.570 -0.087 0.000 2.436 14 I HA 0.132 4.302 4.170 -0.000 0.000 0.289 14 I C 0.279 176.239 176.117 -0.261 0.000 1.083 14 I CA 0.166 61.311 61.300 -0.258 0.000 1.372 14 I CB 0.502 38.322 38.000 -0.300 0.000 1.408 14 I HN 0.272 nan 8.210 nan 0.000 0.516 15 M N 7.287 126.683 119.600 -0.339 0.000 2.047 15 M HA 0.393 4.873 4.480 -0.000 0.000 0.342 15 M C -1.011 175.176 176.300 -0.188 0.000 1.058 15 M CA -0.361 54.844 55.300 -0.158 0.000 0.991 15 M CB 0.564 33.095 32.600 -0.115 0.000 1.474 15 M HN 0.289 nan 8.290 nan 0.000 0.419 16 F N 2.692 122.663 119.950 0.034 0.000 2.404 16 F HA 0.383 4.910 4.527 -0.000 0.000 0.345 16 F C -0.395 175.510 175.800 0.175 0.000 1.110 16 F CA -0.593 57.459 58.000 0.087 0.000 1.130 16 F CB 0.513 39.551 39.000 0.063 0.000 1.129 16 F HN 0.369 nan 8.300 nan 0.000 0.500 17 Y N 1.368 121.812 120.300 0.240 0.000 2.346 17 Y HA 0.565 5.115 4.550 -0.000 0.000 0.332 17 Y C 0.268 176.310 175.900 0.236 0.000 0.985 17 Y CA -1.503 56.714 58.100 0.196 0.000 1.112 17 Y CB 2.021 40.571 38.460 0.151 0.000 1.170 17 Y HN 0.645 nan 8.280 nan 0.000 0.447 18 G N 3.409 112.019 108.800 -0.317 0.000 3.393 18 G HA2 0.068 4.028 3.960 -0.000 0.000 0.255 18 G HA3 0.068 4.028 3.960 -0.000 0.000 0.255 18 G C 0.066 174.745 174.900 -0.367 0.000 1.097 18 G CA -0.106 44.850 45.100 -0.240 0.000 0.780 18 G HN 0.645 nan 8.290 nan 0.000 0.540 19 D N 0.807 120.694 120.400 -0.855 0.000 2.402 19 D HA 0.273 4.913 4.640 -0.000 0.000 0.216 19 D C 1.193 177.426 176.300 -0.112 0.000 1.128 19 D CA -0.022 53.733 54.000 -0.408 0.000 0.833 19 D CB 1.213 41.869 40.800 -0.240 0.000 0.971 19 D HN 0.277 nan 8.370 nan 0.000 0.503 20 A N 0.874 123.709 122.820 0.026 0.000 2.340 20 A HA 0.414 4.734 4.320 -0.000 0.000 0.268 20 A C 0.310 178.101 177.584 0.346 0.000 1.100 20 A CA -0.165 52.079 52.037 0.345 0.000 0.803 20 A CB 1.043 20.370 19.000 0.544 0.000 1.043 20 A HN -0.036 nan 8.150 nan 0.000 0.488 21 E N 0.077 120.445 120.200 0.279 0.000 2.299 21 E HA 0.615 4.965 4.350 -0.000 0.000 0.265 21 E C -1.592 175.154 176.600 0.244 0.000 0.911 21 E CA -0.891 55.679 56.400 0.284 0.000 0.789 21 E CB 2.405 32.209 29.700 0.173 0.000 1.246 21 E HN 0.323 nan 8.360 nan 0.000 0.427 22 V N 1.130 121.223 119.914 0.299 0.000 2.567 22 V HA 0.731 4.851 4.120 -0.000 0.000 0.298 22 V C -0.038 176.228 176.094 0.287 0.000 1.047 22 V CA -0.344 62.020 62.300 0.106 0.000 0.880 22 V CB 1.199 32.849 31.823 -0.288 0.000 1.009 22 V HN 0.934 nan 8.190 nan 0.000 0.429 23 G N 3.895 112.853 108.800 0.265 0.000 2.576 23 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.686 23 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.686 23 G C 0.132 175.167 174.900 0.224 0.000 1.242 23 G CA -0.040 45.267 45.100 0.345 0.000 0.819 23 G HN 0.827 nan 8.290 nan 0.000 0.655 24 D N 0.067 120.588 120.400 0.201 0.000 2.219 24 D HA -0.136 4.504 4.640 -0.000 0.000 0.205 24 D C 1.517 177.882 176.300 0.109 0.000 0.970 24 D CA 1.433 55.517 54.000 0.141 0.000 0.851 24 D CB -0.218 40.659 40.800 0.129 0.000 0.943 24 D HN 0.565 nan 8.370 nan 0.000 0.488 25 N N 0.587 119.352 118.700 0.108 0.000 2.398 25 N HA -0.130 4.610 4.740 -0.000 0.000 0.188 25 N C -0.260 175.287 175.510 0.062 0.000 1.122 25 N CA 0.067 53.158 53.050 0.069 0.000 0.866 25 N CB -0.307 38.208 38.487 0.048 0.000 0.970 25 N HN 0.281 nan 8.380 nan 0.000 0.462 26 Q N 0.280 120.137 119.800 0.096 0.000 2.456 26 Q HA -0.175 4.165 4.340 -0.000 0.000 0.325 26 Q C -1.111 174.921 176.000 0.053 0.000 1.453 26 Q CA 0.394 56.250 55.803 0.088 0.000 0.848 26 Q CB -1.881 26.890 28.738 0.055 0.000 1.123 26 Q HN 0.595 nan 8.270 nan 0.000 0.374 27 Q N 1.027 120.889 119.800 0.103 0.000 2.313 27 Q HA 0.224 4.564 4.340 -0.000 0.000 0.266 27 Q C -2.190 173.669 176.000 -0.234 0.000 0.989 27 Q CA -1.631 54.148 55.803 -0.040 0.000 0.890 27 Q CB 0.438 29.262 28.738 0.142 0.000 1.200 27 Q HN 0.144 nan 8.270 nan 0.000 0.396 28 P HA 0.121 nan 4.420 nan 0.000 0.271 28 P C -1.224 175.555 177.300 -0.870 0.000 1.216 28 P CA 0.284 63.083 63.100 -0.503 0.000 0.771 28 P CB 0.463 31.881 31.700 -0.471 0.000 0.864 29 F N -0.224 119.719 119.950 -0.012 0.000 2.665 29 F HA 0.314 4.841 4.527 -0.000 0.000 0.308 29 F C -0.077 175.598 175.800 -0.209 0.000 1.112 29 F CA -0.423 57.495 58.000 -0.138 0.000 0.972 29 F CB 1.550 40.253 39.000 -0.494 0.000 1.295 29 F HN -0.030 nan 8.300 nan 0.000 0.440 30 T N 3.238 117.778 114.554 -0.024 0.000 2.756 30 T HA 0.606 4.956 4.350 -0.000 0.000 0.290 30 T C -1.026 173.662 174.700 -0.020 0.000 0.985 30 T CA -0.265 61.854 62.100 0.031 0.000 0.955 30 T CB 0.083 69.015 68.868 0.108 0.000 0.930 30 T HN 0.190 nan 8.240 nan 0.000 0.451 31 F N 3.062 123.154 119.950 0.237 0.000 2.492 31 F HA 0.654 5.181 4.527 -0.000 0.000 0.327 31 F C 0.471 176.302 175.800 0.052 0.000 1.079 31 F CA -1.628 56.474 58.000 0.171 0.000 0.967 31 F CB 1.205 40.299 39.000 0.156 0.000 1.169 31 F HN 0.434 nan 8.300 nan 0.000 0.472 32 I N 0.902 121.500 120.570 0.046 0.000 2.562 32 I HA 0.577 4.747 4.170 -0.000 0.000 0.301 32 I C -1.152 174.872 176.117 -0.154 0.000 1.003 32 I CA -0.907 60.230 61.300 -0.272 0.000 1.127 32 I CB 1.685 39.203 38.000 -0.803 0.000 1.304 32 I HN 0.321 nan 8.210 nan 0.000 0.446 33 L N 3.954 125.086 121.223 -0.152 0.000 2.349 33 L HA 0.416 4.756 4.340 -0.000 0.000 0.275 33 L C -0.476 176.306 176.870 -0.146 0.000 1.115 33 L CA 0.018 54.787 54.840 -0.119 0.000 0.820 33 L CB 0.618 42.639 42.059 -0.064 0.000 1.135 33 L HN 0.663 nan 8.230 nan 0.000 0.445 34 D N 1.025 121.361 120.400 -0.107 0.000 2.479 34 D HA 0.090 4.730 4.640 -0.000 0.000 0.246 34 D C 0.765 177.059 176.300 -0.010 0.000 1.336 34 D CA -0.345 53.611 54.000 -0.074 0.000 0.967 34 D CB 1.747 42.505 40.800 -0.070 0.000 1.275 34 D HN 0.626 nan 8.370 nan 0.000 0.577 35 T N -0.041 114.525 114.554 0.019 0.000 3.160 35 T HA 0.128 4.478 4.350 -0.000 0.000 0.257 35 T C 1.408 176.270 174.700 0.270 0.000 1.147 35 T CA 0.604 62.794 62.100 0.149 0.000 1.064 35 T CB 0.171 69.107 68.868 0.114 0.000 0.949 35 T HN 0.308 nan 8.240 nan 0.000 0.526 36 G N 0.122 109.015 108.800 0.155 0.000 3.159 36 G HA2 0.343 4.303 3.960 -0.000 0.000 0.232 36 G HA3 0.343 4.303 3.960 -0.000 0.000 0.232 36 G C 0.181 175.129 174.900 0.079 0.000 1.116 36 G CA -0.217 44.959 45.100 0.127 0.000 0.767 36 G HN 0.541 nan 8.290 nan 0.000 0.547 37 S N -0.592 115.174 115.700 0.109 0.000 2.482 37 S HA 0.625 5.095 4.470 -0.000 0.000 0.303 37 S C 0.989 175.694 174.600 0.175 0.000 1.091 37 S CA 0.138 58.432 58.200 0.158 0.000 1.057 37 S CB 1.721 65.034 63.200 0.188 0.000 1.031 37 S HN 0.278 nan 8.310 nan 0.000 0.485 38 A N 4.363 127.296 122.820 0.188 0.000 2.147 38 A HA 0.317 4.637 4.320 -0.000 0.000 0.211 38 A C 0.548 178.207 177.584 0.126 0.000 1.160 38 A CA 0.318 52.439 52.037 0.139 0.000 0.781 38 A CB -0.388 18.685 19.000 0.121 0.000 0.842 38 A HN 0.786 nan 8.150 nan 0.000 0.475 39 N N -1.549 117.245 118.700 0.155 0.000 2.518 39 N HA 0.554 5.294 4.740 -0.000 0.000 0.284 39 N C -1.082 174.452 175.510 0.040 0.000 1.230 39 N CA -0.603 52.456 53.050 0.016 0.000 0.941 39 N CB 1.183 39.453 38.487 -0.362 0.000 1.219 39 N HN 0.120 nan 8.380 nan 0.000 0.560 40 L N 1.040 122.250 121.223 -0.021 0.000 2.265 40 L HA 0.518 4.858 4.340 -0.000 0.000 0.289 40 L C -1.778 175.046 176.870 -0.076 0.000 1.033 40 L CA -0.514 54.323 54.840 -0.004 0.000 0.814 40 L CB 0.009 42.080 42.059 0.021 0.000 1.203 40 L HN 0.505 nan 8.230 nan 0.000 0.423 41 W N 5.306 126.611 121.300 0.008 0.000 2.429 41 W HA 0.677 5.337 4.660 0.000 0.000 0.314 41 W C -0.808 175.762 176.519 0.084 0.000 1.062 41 W CA -0.693 56.652 57.345 0.000 0.000 1.211 41 W CB 1.577 31.017 29.460 -0.035 0.000 1.305 41 W HN 0.204 nan 8.180 nan 0.000 0.476 42 V N 5.532 125.553 119.914 0.179 0.000 2.531 42 V HA 0.444 4.564 4.120 -0.000 0.000 0.301 42 V C -1.940 174.191 176.094 0.061 0.000 1.034 42 V CA -2.524 59.791 62.300 0.026 0.000 0.865 42 V CB 2.158 33.805 31.823 -0.293 0.000 0.995 42 V HN 0.291 nan 8.190 nan 0.000 0.424 43 P HA 0.109 nan 4.420 nan 0.000 0.271 43 P C -0.303 177.118 177.300 0.201 0.000 1.220 43 P CA 0.315 63.509 63.100 0.157 0.000 0.768 43 P CB 1.329 33.181 31.700 0.253 0.000 0.848 44 S N 2.163 117.964 115.700 0.168 0.000 2.616 44 S HA 0.103 4.573 4.470 -0.000 0.000 0.277 44 S C 1.236 175.941 174.600 0.175 0.000 1.234 44 S CA -0.774 57.547 58.200 0.201 0.000 1.028 44 S CB 0.910 64.215 63.200 0.174 0.000 0.988 44 S HN 0.300 nan 8.310 nan 0.000 0.522 45 V N 4.331 124.331 119.914 0.144 0.000 3.078 45 V HA 0.023 4.143 4.120 -0.000 0.000 0.265 45 V C 1.649 177.798 176.094 0.091 0.000 1.122 45 V CA 1.736 64.092 62.300 0.094 0.000 1.141 45 V CB -0.665 31.176 31.823 0.030 0.000 0.735 45 V HN 0.885 nan 8.190 nan 0.000 0.498 46 K N -0.656 119.819 120.400 0.125 0.000 2.487 46 K HA 0.086 4.406 4.320 -0.000 0.000 0.192 46 K C 0.733 177.403 176.600 0.117 0.000 1.027 46 K CA 0.345 56.706 56.287 0.123 0.000 1.054 46 K CB -0.109 32.499 32.500 0.180 0.000 0.824 46 K HN 0.516 nan 8.250 nan 0.000 0.510 47 c N 2.503 121.175 118.600 0.120 0.000 2.281 47 c HA 0.210 4.780 4.570 -0.000 0.000 0.336 47 c C 1.285 175.430 174.090 0.091 0.000 1.217 47 c CA -0.442 55.952 56.329 0.107 0.000 1.730 47 c CB -0.734 41.847 42.510 0.118 0.000 2.338 47 c HN 0.493 nan 8.230 nan 0.000 0.521 48 T N 1.375 115.973 114.554 0.074 0.000 3.266 48 T HA 0.217 4.567 4.350 -0.000 0.000 0.278 48 T C 0.483 175.215 174.700 0.054 0.000 1.010 48 T CA 0.039 62.175 62.100 0.059 0.000 0.909 48 T CB -0.494 68.402 68.868 0.047 0.000 1.122 48 T HN 0.820 nan 8.240 nan 0.000 0.536 49 T N -1.253 113.339 114.554 0.065 0.000 2.788 49 T HA 0.668 5.018 4.350 -0.000 0.000 0.287 49 T C 1.850 176.580 174.700 0.051 0.000 1.007 49 T CA -0.197 61.939 62.100 0.059 0.000 1.005 49 T CB 0.987 69.899 68.868 0.073 0.000 1.012 49 T HN 0.182 nan 8.240 nan 0.000 0.530 50 A N 1.069 123.913 122.820 0.039 0.000 1.908 50 A HA 0.115 4.435 4.320 -0.000 0.000 0.218 50 A C 2.493 180.087 177.584 0.018 0.000 1.181 50 A CA 1.968 54.018 52.037 0.023 0.000 0.627 50 A CB -1.785 17.224 19.000 0.015 0.000 0.818 50 A HN 1.105 nan 8.150 nan 0.000 0.445 51 G N -0.969 107.852 108.800 0.035 0.000 2.446 51 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.217 51 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.217 51 G C 1.618 176.531 174.900 0.021 0.000 1.168 51 G CA 1.304 46.415 45.100 0.019 0.000 0.771 51 G HN 0.520 nan 8.290 nan 0.000 0.551 52 c N 0.429 119.092 118.600 0.105 0.000 2.425 52 c HA 0.057 4.627 4.570 -0.000 0.000 0.277 52 c C 2.840 176.970 174.090 0.067 0.000 1.280 52 c CA 0.455 56.862 56.329 0.130 0.000 1.744 52 c CB -1.032 41.569 42.510 0.151 0.000 1.989 52 c HN 0.429 nan 8.230 nan 0.000 0.491 53 L N 0.963 122.212 121.223 0.043 0.000 2.450 53 L HA -0.089 4.251 4.340 -0.000 0.000 0.224 53 L C 2.362 179.235 176.870 0.005 0.000 1.149 53 L CA 1.751 56.607 54.840 0.027 0.000 0.816 53 L CB -0.840 41.231 42.059 0.020 0.000 0.932 53 L HN 0.584 nan 8.230 nan 0.000 0.449 54 T N -4.820 109.719 114.554 -0.025 0.000 3.069 54 T HA 0.144 4.494 4.350 -0.000 0.000 0.252 54 T C 0.790 175.431 174.700 -0.098 0.000 1.053 54 T CA -0.354 61.708 62.100 -0.063 0.000 0.964 54 T CB 0.310 69.117 68.868 -0.102 0.000 1.005 54 T HN -0.072 nan 8.240 nan 0.000 0.532 55 K N 1.157 121.521 120.400 -0.061 0.000 2.245 55 K HA 0.397 4.717 4.320 -0.000 0.000 0.234 55 K C -0.656 176.001 176.600 0.095 0.000 1.021 55 K CA -0.719 55.519 56.287 -0.081 0.000 0.898 55 K CB 0.830 33.303 32.500 -0.044 0.000 1.163 55 K HN 0.456 nan 8.250 nan 0.000 0.459 56 H N 0.874 119.949 119.070 0.008 0.000 2.723 56 H HA 0.293 4.849 4.556 -0.000 0.000 0.294 56 H C -0.286 175.156 175.328 0.190 0.000 1.079 56 H CA -0.464 55.560 56.048 -0.041 0.000 1.411 56 H CB 0.515 30.146 29.762 -0.218 0.000 1.439 56 H HN 0.056 nan 8.280 nan 0.000 0.474 57 L N 3.291 124.684 121.223 0.283 0.000 2.334 57 L HA 0.231 4.571 4.340 -0.000 0.000 0.273 57 L C -0.506 176.643 176.870 0.466 0.000 1.013 57 L CA -1.158 53.911 54.840 0.382 0.000 0.816 57 L CB 1.203 43.391 42.059 0.214 0.000 1.278 57 L HN 0.555 nan 8.230 nan 0.000 0.431 58 Y N 1.999 122.546 120.300 0.411 0.000 2.359 58 Y HA 0.200 4.750 4.550 -0.000 0.000 0.334 58 Y C -0.386 175.622 175.900 0.181 0.000 1.058 58 Y CA -0.439 57.881 58.100 0.367 0.000 1.244 58 Y CB 0.773 39.346 38.460 0.189 0.000 1.187 58 Y HN 0.440 nan 8.280 nan 0.000 0.510 59 D N 4.000 124.076 120.400 -0.540 0.000 2.454 59 D HA 0.108 4.748 4.640 -0.000 0.000 0.247 59 D C 0.624 176.447 176.300 -0.795 0.000 1.129 59 D CA 0.027 53.724 54.000 -0.505 0.000 0.877 59 D CB 1.151 41.819 40.800 -0.220 0.000 1.082 59 D HN 0.702 nan 8.370 nan 0.000 0.537 60 S N 1.676 116.804 115.700 -0.954 0.000 2.419 60 S HA -0.205 4.264 4.470 -0.000 0.000 0.233 60 S C 1.844 176.150 174.600 -0.489 0.000 1.016 60 S CA 1.288 58.949 58.200 -0.899 0.000 0.974 60 S CB -0.297 62.073 63.200 -1.383 0.000 0.786 60 S HN 0.395 nan 8.310 nan 0.000 0.492 61 S N 1.968 117.482 115.700 -0.310 0.000 2.447 61 S HA 0.041 4.511 4.470 -0.000 0.000 0.233 61 S C 1.550 176.108 174.600 -0.070 0.000 1.006 61 S CA 0.515 58.637 58.200 -0.129 0.000 0.957 61 S CB -0.447 62.701 63.200 -0.086 0.000 0.773 61 S HN 0.653 nan 8.310 nan 0.000 0.507 62 K N 1.023 121.362 120.400 -0.101 0.000 2.393 62 K HA 0.244 4.564 4.320 -0.000 0.000 0.193 62 K C 0.376 176.981 176.600 0.008 0.000 1.026 62 K CA 0.086 56.348 56.287 -0.042 0.000 1.064 62 K CB 0.292 32.758 32.500 -0.056 0.000 0.833 62 K HN 0.273 nan 8.250 nan 0.000 0.521 63 S N 0.850 116.567 115.700 0.027 0.000 2.422 63 S HA 0.233 4.703 4.470 -0.000 0.000 0.308 63 S C 0.762 175.473 174.600 0.184 0.000 1.097 63 S CA -0.730 57.551 58.200 0.135 0.000 1.099 63 S CB 0.812 64.156 63.200 0.240 0.000 0.976 63 S HN 0.142 nan 8.310 nan 0.000 0.471 64 R N 1.809 122.398 120.500 0.149 0.000 2.115 64 R HA -0.036 4.304 4.340 -0.000 0.000 0.226 64 R C 1.859 178.257 176.300 0.163 0.000 1.100 64 R CA 1.688 57.872 56.100 0.139 0.000 0.980 64 R CB -0.512 29.846 30.300 0.097 0.000 0.875 64 R HN 0.788 nan 8.270 nan 0.000 0.445 65 T N -2.176 112.489 114.554 0.185 0.000 3.148 65 T HA -0.070 4.280 4.350 -0.000 0.000 0.253 65 T C 0.438 175.278 174.700 0.233 0.000 1.134 65 T CA -0.171 62.036 62.100 0.178 0.000 1.051 65 T CB -0.357 68.610 68.868 0.166 0.000 0.959 65 T HN 0.142 nan 8.240 nan 0.000 0.525 66 Y N 2.932 123.335 120.300 0.172 0.000 2.610 66 Y HA 0.293 4.843 4.550 -0.000 0.000 0.332 66 Y C -0.146 175.836 175.900 0.135 0.000 1.201 66 Y CA -0.892 57.333 58.100 0.208 0.000 1.465 66 Y CB 0.300 38.901 38.460 0.236 0.000 1.283 66 Y HN 0.227 nan 8.280 nan 0.000 0.563 67 E N 6.298 126.168 120.200 -0.549 0.000 2.255 67 E HA 0.166 4.516 4.350 -0.000 0.000 0.256 67 E C -1.049 175.065 176.600 -0.811 0.000 0.887 67 E CA -1.006 55.061 56.400 -0.555 0.000 0.782 67 E CB 1.417 30.983 29.700 -0.224 0.000 1.214 67 E HN 0.556 nan 8.360 nan 0.000 0.417 68 K N 2.526 122.404 120.400 -0.870 0.000 2.527 68 K HA -0.097 4.223 4.320 -0.000 0.000 0.278 68 K C -0.060 176.436 176.600 -0.174 0.000 0.981 68 K CA 0.781 56.810 56.287 -0.430 0.000 1.009 68 K CB 0.598 33.021 32.500 -0.128 0.000 0.895 68 K HN 0.559 nan 8.250 nan 0.000 0.493 69 D N 1.489 121.879 120.400 -0.017 0.000 3.118 69 D HA 0.079 4.719 4.640 -0.000 0.000 0.222 69 D C 0.939 177.280 176.300 0.069 0.000 1.470 69 D CA 1.115 55.111 54.000 -0.006 0.000 1.347 69 D CB 0.246 41.038 40.800 -0.014 0.000 1.221 69 D HN 0.786 nan 8.370 nan 0.000 0.326 70 G N 0.566 109.491 108.800 0.208 0.000 2.225 70 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.254 70 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.254 70 G C 0.462 175.471 174.900 0.182 0.000 0.988 70 G CA 0.755 45.960 45.100 0.175 0.000 0.625 70 G HN 0.457 nan 8.290 nan 0.000 0.527 71 T N 2.989 117.650 114.554 0.179 0.000 2.822 71 T HA 0.308 4.658 4.350 -0.000 0.000 0.288 71 T C 0.836 175.699 174.700 0.272 0.000 0.991 71 T CA 0.750 62.953 62.100 0.172 0.000 1.176 71 T CB 0.523 69.454 68.868 0.105 0.000 0.951 71 T HN 0.488 nan 8.240 nan 0.000 0.526 72 K N 2.045 122.551 120.400 0.178 0.000 2.258 72 K HA 0.448 4.768 4.320 -0.000 0.000 0.264 72 K C -0.474 176.213 176.600 0.146 0.000 1.007 72 K CA -0.552 55.835 56.287 0.166 0.000 0.941 72 K CB 0.749 33.310 32.500 0.101 0.000 0.966 72 K HN 0.266 nan 8.250 nan 0.000 0.480 73 V N 2.706 122.676 119.914 0.093 0.000 2.569 73 V HA 0.196 4.316 4.120 -0.000 0.000 0.301 73 V C -0.881 175.256 176.094 0.071 0.000 1.044 73 V CA -0.794 61.535 62.300 0.048 0.000 0.874 73 V CB 1.746 33.494 31.823 -0.124 0.000 1.002 73 V HN 0.679 nan 8.190 nan 0.000 0.424 74 E N 6.475 126.724 120.200 0.083 0.000 2.224 74 E HA 0.841 5.191 4.350 -0.000 0.000 0.265 74 E C -0.601 176.050 176.600 0.084 0.000 0.878 74 E CA -0.373 56.074 56.400 0.079 0.000 0.759 74 E CB 2.577 32.318 29.700 0.067 0.000 1.164 74 E HN 0.859 nan 8.360 nan 0.000 0.414 79 H N -0.432 118.661 119.070 0.038 0.000 2.463 79 H HA 0.644 5.200 4.556 -0.000 0.000 0.332 79 H C -0.397 174.968 175.328 0.063 0.000 1.127 79 H CA -1.076 55.005 56.048 0.056 0.000 1.238 79 H CB 1.877 31.687 29.762 0.081 0.000 1.478 79 H HN 0.345 nan 8.280 nan 0.000 0.499 80 L N 2.410 123.742 121.223 0.181 0.000 2.410 80 L HA 0.167 4.507 4.340 -0.000 0.000 0.273 80 L C -0.112 176.838 176.870 0.132 0.000 1.144 80 L CA 0.384 55.296 54.840 0.120 0.000 0.863 80 L CB 0.470 42.573 42.059 0.073 0.000 1.140 80 L HN 0.530 nan 8.230 nan 0.000 0.463 81 T N 4.626 119.269 114.554 0.148 0.000 2.912 81 T HA 0.691 5.041 4.350 -0.000 0.000 0.326 81 T C -1.359 173.455 174.700 0.191 0.000 1.080 81 T CA -0.323 61.894 62.100 0.194 0.000 1.000 81 T CB 0.171 69.207 68.868 0.280 0.000 1.008 81 T HN 0.552 nan 8.240 nan 0.000 0.473 82 V N 2.368 122.250 119.914 -0.054 0.000 2.627 82 V HA -0.017 4.103 4.120 -0.000 0.000 0.382 82 V C -0.464 175.636 176.094 0.009 0.000 1.264 82 V CA -0.987 61.250 62.300 -0.106 0.000 1.646 82 V CB -0.203 31.443 31.823 -0.296 0.000 2.128 82 V HN 0.808 nan 8.190 nan 0.000 0.468 83 S N 2.282 118.002 115.700 0.033 0.000 2.513 83 S HA 1.003 5.473 4.470 -0.000 0.000 0.299 83 S C 0.368 175.022 174.600 0.090 0.000 1.087 83 S CA 0.015 58.258 58.200 0.072 0.000 1.012 83 S CB 2.083 65.328 63.200 0.075 0.000 1.044 83 S HN 1.716 nan 8.310 nan 0.000 0.485 84 G N 1.037 109.898 108.800 0.101 0.000 2.561 84 G HA2 0.736 4.696 3.960 -0.000 0.000 0.310 84 G HA3 0.736 4.696 3.960 -0.000 0.000 0.310 84 G C -2.018 172.983 174.900 0.168 0.000 1.292 84 G CA -0.711 44.440 45.100 0.086 0.000 0.811 84 G HN 0.784 nan 8.290 nan 0.000 0.482 85 F N -2.237 117.630 119.950 -0.138 0.000 2.678 85 F HA 0.799 5.326 4.527 -0.000 0.000 0.308 85 F C -1.447 174.210 175.800 -0.237 0.000 1.118 85 F CA -2.111 55.819 58.000 -0.117 0.000 0.959 85 F CB 0.788 39.781 39.000 -0.012 0.000 1.305 85 F HN 0.424 nan 8.300 nan 0.000 0.443 86 F N 1.266 121.148 119.950 -0.113 0.000 2.410 86 F HA 0.636 5.163 4.527 -0.000 0.000 0.334 86 F C 0.578 176.207 175.800 -0.286 0.000 1.134 86 F CA 0.357 58.162 58.000 -0.326 0.000 1.227 86 F CB 1.471 40.297 39.000 -0.290 0.000 1.194 86 F HN 0.590 nan 8.300 nan 0.000 0.571 87 S N 1.352 116.792 115.700 -0.434 0.000 2.541 87 S HA 0.412 4.882 4.470 -0.000 0.000 0.271 87 S C -1.209 172.965 174.600 -0.710 0.000 1.133 87 S CA -1.098 56.874 58.200 -0.378 0.000 0.876 87 S CB 2.169 65.224 63.200 -0.241 0.000 1.105 87 S HN 0.514 nan 8.310 nan 0.000 0.470 88 K N 1.566 121.787 120.400 -0.299 0.000 2.221 88 K HA 0.647 4.967 4.320 -0.000 0.000 0.258 88 K C -1.650 175.029 176.600 0.131 0.000 0.944 88 K CA -0.382 55.808 56.287 -0.163 0.000 0.823 88 K CB 1.108 33.525 32.500 -0.139 0.000 1.113 88 K HN 0.644 nan 8.250 nan 0.000 0.431 89 D N 2.494 123.102 120.400 0.346 0.000 2.692 89 D HA 0.158 4.798 4.640 -0.000 0.000 0.290 89 D C -1.703 174.786 176.300 0.315 0.000 1.281 89 D CA -0.616 53.630 54.000 0.409 0.000 0.804 89 D CB 1.146 42.311 40.800 0.609 0.000 1.331 89 D HN 0.395 nan 8.370 nan 0.000 0.432 90 L N 1.369 122.736 121.223 0.239 0.000 2.410 90 L HA 0.403 4.743 4.340 -0.000 0.000 0.273 90 L C -0.828 176.125 176.870 0.137 0.000 1.144 90 L CA 0.123 55.066 54.840 0.171 0.000 0.863 90 L CB 0.735 42.880 42.059 0.142 0.000 1.140 90 L HN 0.162 nan 8.230 nan 0.000 0.463 91 V N 4.374 124.353 119.914 0.107 0.000 2.495 91 V HA 0.520 4.640 4.120 -0.000 0.000 0.298 91 V C -0.057 176.055 176.094 0.031 0.000 1.031 91 V CA -0.529 61.792 62.300 0.035 0.000 0.871 91 V CB 1.907 33.724 31.823 -0.010 0.000 0.988 91 V HN 0.840 nan 8.190 nan 0.000 0.432 92 T N 4.310 118.898 114.554 0.056 0.000 2.792 92 T HA 0.590 4.940 4.350 -0.000 0.000 0.280 92 T C -0.590 174.172 174.700 0.103 0.000 0.990 92 T CA -0.381 61.763 62.100 0.072 0.000 0.960 92 T CB 1.523 70.448 68.868 0.095 0.000 0.939 92 T HN 0.340 nan 8.240 nan 0.000 0.439 93 V N 3.526 123.487 119.914 0.078 0.000 2.380 93 V HA 0.702 4.822 4.120 -0.000 0.000 0.286 93 V C 0.985 177.148 176.094 0.116 0.000 1.015 93 V CA 0.034 62.408 62.300 0.123 0.000 0.834 93 V CB 0.486 32.295 31.823 -0.023 0.000 1.009 93 V HN 1.244 nan 8.190 nan 0.000 0.428 94 G N 5.285 114.207 108.800 0.204 0.000 2.583 94 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.292 94 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.292 94 G C 0.644 175.607 174.900 0.106 0.000 1.203 94 G CA 0.573 45.768 45.100 0.158 0.000 0.987 94 G HN 1.056 nan 8.290 nan 0.000 0.554 95 N N 1.146 119.893 118.700 0.080 0.000 2.313 95 N HA 0.191 4.931 4.740 -0.000 0.000 0.207 95 N C 0.393 175.932 175.510 0.049 0.000 1.141 95 N CA 0.211 53.298 53.050 0.062 0.000 0.830 95 N CB 0.043 38.562 38.487 0.054 0.000 1.008 95 N HN 0.603 nan 8.380 nan 0.000 0.481 96 L N 0.466 121.716 121.223 0.045 0.000 2.307 96 L HA 0.449 4.788 4.340 -0.000 0.000 0.284 96 L C -0.299 176.588 176.870 0.028 0.000 1.023 96 L CA -0.532 54.324 54.840 0.028 0.000 0.810 96 L CB 1.788 43.850 42.059 0.006 0.000 1.231 96 L HN -0.061 nan 8.230 nan 0.000 0.423 97 S N 4.469 120.186 115.700 0.029 0.000 2.547 97 S HA 0.838 5.308 4.470 -0.000 0.000 0.281 97 S C -0.969 173.654 174.600 0.038 0.000 1.118 97 S CA -0.653 57.570 58.200 0.038 0.000 0.947 97 S CB 2.257 65.489 63.200 0.053 0.000 1.053 97 S HN 0.560 nan 8.310 nan 0.000 0.482 98 L N 0.178 121.431 121.223 0.049 0.000 2.591 98 L HA 0.725 5.065 4.340 -0.000 0.000 0.257 98 L C -3.172 173.767 176.870 0.116 0.000 0.935 98 L CA -2.242 52.637 54.840 0.065 0.000 0.873 98 L CB 2.396 44.481 42.059 0.044 0.000 1.397 98 L HN 0.325 nan 8.230 nan 0.000 0.414 99 P HA 0.146 nan 4.420 nan 0.000 0.271 99 P C -1.813 175.608 177.300 0.201 0.000 1.226 99 P CA 0.490 63.674 63.100 0.139 0.000 0.765 99 P CB 0.579 32.329 31.700 0.083 0.000 0.835 100 Y N 2.403 122.753 120.300 0.084 0.000 2.534 100 Y HA 0.357 4.907 4.550 -0.000 0.000 0.345 100 Y C -0.520 175.448 175.900 0.113 0.000 1.031 100 Y CA -1.165 56.979 58.100 0.073 0.000 1.022 100 Y CB 2.362 40.861 38.460 0.064 0.000 1.292 100 Y HN 0.179 nan 8.280 nan 0.000 0.459 101 K N 6.536 126.504 120.400 -0.720 0.000 2.263 101 K HA 0.336 4.655 4.320 -0.000 0.000 0.282 101 K C -1.335 174.941 176.600 -0.539 0.000 1.089 101 K CA -0.349 55.608 56.287 -0.550 0.000 0.907 101 K CB 0.374 32.605 32.500 -0.447 0.000 1.148 101 K HN 0.461 nan 8.250 nan 0.000 0.470 102 F N 0.687 120.479 119.950 -0.263 0.000 2.572 102 F HA 0.620 5.147 4.527 -0.000 0.000 0.342 102 F C -0.106 175.383 175.800 -0.518 0.000 1.064 102 F CA -1.637 56.184 58.000 -0.298 0.000 1.008 102 F CB 0.489 39.362 39.000 -0.212 0.000 1.303 102 F HN 0.124 nan 8.300 nan 0.000 0.492 103 I N 1.272 121.488 120.570 -0.591 0.000 2.304 103 I HA 0.215 4.385 4.170 -0.000 0.000 0.291 103 I C -0.302 175.550 176.117 -0.442 0.000 1.018 103 I CA -0.390 60.372 61.300 -0.897 0.000 1.260 103 I CB 1.163 38.393 38.000 -1.284 0.000 1.390 103 I HN 0.651 nan 8.210 nan 0.000 0.475 104 E N 5.467 125.307 120.200 -0.600 0.000 2.194 104 E HA 0.289 4.639 4.350 -0.000 0.000 0.284 104 E C -1.019 175.359 176.600 -0.369 0.000 1.035 104 E CA -0.450 55.675 56.400 -0.458 0.000 0.836 104 E CB 1.430 30.588 29.700 -0.904 0.000 1.070 104 E HN 0.320 nan 8.360 nan 0.000 0.401 105 V N 6.583 126.440 119.914 -0.094 0.000 2.407 105 V HA 0.130 4.250 4.120 -0.000 0.000 0.278 105 V C 1.073 177.199 176.094 0.052 0.000 1.037 105 V CA -0.120 62.177 62.300 -0.004 0.000 0.900 105 V CB 1.026 32.867 31.823 0.030 0.000 0.983 105 V HN 0.664 nan 8.190 nan 0.000 0.459 106 I N -0.135 120.494 120.570 0.097 0.000 4.035 106 I HA 0.489 4.659 4.170 -0.000 0.000 0.321 106 I C 0.218 176.387 176.117 0.088 0.000 1.289 106 I CA 0.364 61.742 61.300 0.131 0.000 1.236 106 I CB 0.731 38.853 38.000 0.202 0.000 1.076 106 I HN 0.589 nan 8.210 nan 0.000 0.418 107 D N 1.382 121.817 120.400 0.058 0.000 2.736 107 D HA 0.192 4.832 4.640 -0.000 0.000 0.243 107 D C 0.603 176.898 176.300 -0.008 0.000 1.304 107 D CA -0.174 53.849 54.000 0.040 0.000 0.934 107 D CB 1.769 42.601 40.800 0.053 0.000 1.382 107 D HN 0.168 nan 8.370 nan 0.000 0.571 108 T N 0.777 115.320 114.554 -0.018 0.000 3.107 108 T HA 0.128 4.478 4.350 -0.000 0.000 0.249 108 T C 1.159 175.896 174.700 0.061 0.000 1.096 108 T CA -0.099 61.956 62.100 -0.076 0.000 1.012 108 T CB -0.274 68.524 68.868 -0.116 0.000 0.977 108 T HN 0.436 nan 8.240 nan 0.000 0.527 109 N N 1.916 120.665 118.700 0.082 0.000 1.127 109 N HA -0.228 4.512 4.740 -0.000 0.000 0.124 109 N C 1.447 177.064 175.510 0.179 0.000 0.690 109 N CA 2.108 55.235 53.050 0.129 0.000 0.874 109 N CB -1.598 36.974 38.487 0.140 0.000 1.192 109 N HN 0.537 nan 8.380 nan 0.000 0.573 110 G N -0.887 108.050 108.800 0.228 0.000 2.625 110 G HA2 0.014 3.974 3.960 -0.000 0.000 0.214 110 G HA3 0.014 3.974 3.960 -0.000 0.000 0.214 110 G C 1.089 176.040 174.900 0.084 0.000 1.132 110 G CA 0.485 45.659 45.100 0.123 0.000 0.782 110 G HN 0.398 nan 8.290 nan 0.000 0.538 111 F N 0.453 120.403 119.950 -0.000 0.000 2.710 111 F HA 0.175 4.702 4.527 0.000 0.000 0.298 111 F C 2.217 178.052 175.800 0.058 0.000 1.137 111 F CA 0.222 58.228 58.000 0.010 0.000 1.444 111 F CB -0.008 38.968 39.000 -0.040 0.000 1.111 111 F HN 0.168 nan 8.300 nan 0.000 0.580 112 E N 1.471 121.809 120.200 0.229 0.000 2.136 112 E HA -0.225 4.125 4.350 -0.000 0.000 0.202 112 E C -0.729 175.955 176.600 0.141 0.000 1.019 112 E CA 2.029 58.544 56.400 0.191 0.000 0.819 112 E CB -1.351 28.425 29.700 0.127 0.000 0.739 112 E HN 0.189 nan 8.360 nan 0.000 0.458 113 P HA -0.110 nan 4.420 nan 0.000 0.213 113 P C 1.360 178.682 177.300 0.038 0.000 1.170 113 P CA 2.385 65.507 63.100 0.038 0.000 0.898 113 P CB -0.170 31.534 31.700 0.008 0.000 0.787 114 T N -1.735 112.851 114.554 0.054 0.000 2.777 114 T HA -0.187 4.163 4.350 -0.000 0.000 0.266 114 T C 1.682 176.437 174.700 0.092 0.000 1.040 114 T CA 1.132 63.272 62.100 0.067 0.000 1.141 114 T CB -1.096 67.816 68.868 0.074 0.000 0.868 114 T HN 0.043 nan 8.240 nan 0.000 0.444 115 Y N 2.331 122.624 120.300 -0.012 0.000 2.145 115 Y HA -0.183 4.367 4.550 -0.000 0.000 0.286 115 Y C 2.589 178.372 175.900 -0.194 0.000 1.145 115 Y CA 1.430 59.448 58.100 -0.136 0.000 1.148 115 Y CB -0.965 37.457 38.460 -0.062 0.000 0.981 115 Y HN 0.123 nan 8.280 nan 0.000 0.507 116 T N 0.582 115.044 114.554 -0.153 0.000 2.788 116 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 116 T C 2.089 176.659 174.700 -0.216 0.000 1.044 116 T CA 1.458 63.416 62.100 -0.237 0.000 1.139 116 T CB -0.730 68.088 68.868 -0.083 0.000 0.867 116 T HN 0.465 nan 8.240 nan 0.000 0.454 117 A N 1.761 124.505 122.820 -0.127 0.000 2.015 117 A HA 0.103 4.423 4.320 -0.000 0.000 0.219 117 A C 1.745 179.266 177.584 -0.104 0.000 1.163 117 A CA 0.891 52.874 52.037 -0.090 0.000 0.646 117 A CB -0.582 18.397 19.000 -0.036 0.000 0.806 117 A HN 0.580 nan 8.150 nan 0.000 0.448 118 S N -0.579 115.026 115.700 -0.159 0.000 2.617 118 S HA 0.284 4.754 4.470 -0.000 0.000 0.259 118 S C 0.734 175.221 174.600 -0.189 0.000 1.301 118 S CA 0.474 58.603 58.200 -0.118 0.000 0.984 118 S CB 0.640 63.694 63.200 -0.242 0.000 0.954 118 S HN 0.678 nan 8.310 nan 0.000 0.572 119 T N -1.672 112.902 114.554 0.034 0.000 3.174 119 T HA 0.394 4.744 4.350 -0.000 0.000 0.269 119 T C -0.119 174.660 174.700 0.131 0.000 1.017 119 T CA -0.712 61.391 62.100 0.006 0.000 0.899 119 T CB -1.098 67.766 68.868 -0.008 0.000 1.077 119 T HN 0.624 nan 8.240 nan 0.000 0.552 120 F N -0.609 119.387 119.950 0.076 0.000 2.575 120 F HA 0.813 5.340 4.527 -0.000 0.000 0.330 120 F C 0.171 175.956 175.800 -0.025 0.000 1.056 120 F CA -1.494 56.549 58.000 0.073 0.000 0.964 120 F CB 1.068 40.139 39.000 0.117 0.000 1.258 120 F HN -0.268 nan 8.300 nan 0.000 0.484 121 D N 0.294 120.797 120.400 0.172 0.000 2.566 121 D HA 0.244 4.884 4.640 -0.000 0.000 0.253 121 D C 0.747 177.260 176.300 0.353 0.000 0.992 121 D CA 0.866 54.952 54.000 0.144 0.000 0.940 121 D CB 0.415 41.277 40.800 0.103 0.000 1.095 121 D HN 0.738 nan 8.370 nan 0.000 0.480 122 G N -0.078 108.871 108.800 0.247 0.000 3.140 122 G HA2 0.682 4.642 3.960 -0.000 0.000 0.271 122 G HA3 0.682 4.642 3.960 -0.000 0.000 0.271 122 G C -1.189 174.073 174.900 0.603 0.000 1.370 122 G CA -0.547 44.807 45.100 0.423 0.000 1.014 122 G HN 0.004 nan 8.290 nan 0.000 0.541 123 I N 0.285 121.193 120.570 0.563 0.000 2.466 123 I HA 0.362 4.532 4.170 -0.000 0.000 0.289 123 I C -0.969 175.279 176.117 0.219 0.000 1.026 123 I CA -0.544 60.924 61.300 0.279 0.000 1.078 123 I CB 2.376 40.416 38.000 0.068 0.000 1.249 123 I HN 0.220 nan 8.210 nan 0.000 0.429 124 L N 5.888 127.124 121.223 0.021 0.000 2.276 124 L HA 0.639 4.979 4.340 -0.000 0.000 0.286 124 L C 0.435 177.250 176.870 -0.092 0.000 1.024 124 L CA -0.305 54.431 54.840 -0.174 0.000 0.826 124 L CB 0.933 42.798 42.059 -0.324 0.000 1.211 124 L HN 0.743 nan 8.230 nan 0.000 0.422 125 G N 5.140 113.927 108.800 -0.021 0.000 2.380 125 G HA2 0.383 4.343 3.960 -0.000 0.000 0.262 125 G HA3 0.383 4.343 3.960 -0.000 0.000 0.262 125 G C 0.068 174.935 174.900 -0.055 0.000 1.243 125 G CA -0.408 44.703 45.100 0.019 0.000 0.865 125 G HN 0.744 nan 8.290 nan 0.000 0.513 126 L N 2.914 124.111 121.223 -0.043 0.000 3.168 126 L HA 0.313 4.653 4.340 -0.000 0.000 0.277 126 L C 1.374 178.449 176.870 0.343 0.000 1.245 126 L CA -0.327 54.458 54.840 -0.092 0.000 1.035 126 L CB 0.387 42.090 42.059 -0.593 0.000 1.399 126 L HN 0.656 nan 8.230 nan 0.000 0.580 127 G N -1.119 107.860 108.800 0.298 0.000 2.828 127 G HA2 0.366 4.326 3.960 -0.000 0.000 0.244 127 G HA3 0.366 4.326 3.960 -0.000 0.000 0.244 127 G C -1.721 173.259 174.900 0.134 0.000 1.365 127 G CA -0.417 44.878 45.100 0.325 0.000 1.041 127 G HN -0.006 nan 8.290 nan 0.000 0.560 128 W N -0.143 121.168 121.300 0.017 0.000 2.512 128 W HA 0.530 5.190 4.660 -0.000 0.000 0.335 128 W C 0.604 177.125 176.519 0.004 0.000 1.088 128 W CA -0.676 56.679 57.345 0.016 0.000 1.236 128 W CB 1.118 30.491 29.460 -0.146 0.000 1.307 128 W HN 0.388 nan 8.180 nan 0.000 0.567 129 K N 2.509 123.050 120.400 0.234 0.000 2.504 129 K HA -0.138 4.182 4.320 -0.000 0.000 0.278 129 K C -0.375 176.302 176.600 0.129 0.000 1.025 129 K CA 0.645 57.017 56.287 0.140 0.000 1.093 129 K CB 0.281 32.845 32.500 0.107 0.000 0.873 129 K HN 0.347 nan 8.250 nan 0.000 0.483 130 D N 5.687 126.148 120.400 0.102 0.000 2.441 130 D HA 0.100 4.740 4.640 -0.000 0.000 0.231 130 D C 1.020 177.368 176.300 0.081 0.000 1.073 130 D CA -0.333 53.719 54.000 0.087 0.000 0.850 130 D CB 0.899 41.757 40.800 0.098 0.000 1.062 130 D HN 0.586 nan 8.370 nan 0.000 0.524 131 L N 2.547 123.809 121.223 0.065 0.000 2.353 131 L HA -0.139 4.201 4.340 -0.000 0.000 0.220 131 L C 2.185 179.087 176.870 0.054 0.000 1.133 131 L CA 0.725 55.594 54.840 0.047 0.000 0.798 131 L CB -0.388 41.692 42.059 0.034 0.000 0.922 131 L HN 0.346 nan 8.230 nan 0.000 0.445 132 S N -1.088 114.654 115.700 0.070 0.000 2.607 132 S HA 0.069 4.539 4.470 -0.000 0.000 0.224 132 S C 1.526 176.183 174.600 0.094 0.000 0.969 132 S CA 0.332 58.577 58.200 0.075 0.000 0.927 132 S CB -0.121 63.127 63.200 0.081 0.000 0.772 132 S HN 0.450 nan 8.310 nan 0.000 0.533 133 I N 0.061 120.695 120.570 0.106 0.000 3.673 133 I HA 0.435 4.605 4.170 -0.000 0.000 0.281 133 I C 1.282 177.495 176.117 0.159 0.000 1.182 133 I CA 0.378 61.757 61.300 0.132 0.000 1.391 133 I CB 0.761 38.849 38.000 0.147 0.000 1.383 133 I HN 0.497 nan 8.210 nan 0.000 0.456 134 G N 0.159 109.020 108.800 0.102 0.000 2.349 134 G HA2 0.223 4.183 3.960 -0.000 0.000 0.294 134 G HA3 0.223 4.183 3.960 -0.000 0.000 0.294 134 G C -0.372 174.488 174.900 -0.067 0.000 1.380 134 G CA 0.305 45.403 45.100 -0.004 0.000 0.811 134 G HN 0.015 nan 8.290 nan 0.000 0.519 135 S N -1.237 114.357 115.700 -0.177 0.000 2.554 135 S HA 0.375 4.845 4.470 -0.000 0.000 0.226 135 S C 0.599 175.098 174.600 -0.168 0.000 0.980 135 S CA 0.003 58.124 58.200 -0.133 0.000 0.939 135 S CB 0.401 63.526 63.200 -0.124 0.000 0.832 135 S HN 0.773 nan 8.310 nan 0.000 0.486 136 V N 3.382 123.145 119.914 -0.252 0.000 2.655 136 V HA 0.163 4.283 4.120 -0.000 0.000 0.300 136 V C 0.277 176.314 176.094 -0.096 0.000 1.044 136 V CA -0.271 61.882 62.300 -0.245 0.000 1.095 136 V CB 0.347 31.954 31.823 -0.359 0.000 0.952 136 V HN 0.436 nan 8.190 nan 0.000 0.485 137 D N 5.239 125.601 120.400 -0.063 0.000 2.339 137 D HA 0.257 4.897 4.640 -0.000 0.000 0.245 137 D C -2.263 174.057 176.300 0.033 0.000 1.115 137 D CA -1.112 52.863 54.000 -0.042 0.000 0.917 137 D CB 1.064 41.819 40.800 -0.074 0.000 1.192 137 D HN 0.341 nan 8.370 nan 0.000 0.428 138 P HA 0.030 nan 4.420 nan 0.000 0.268 138 P C 1.161 178.380 177.300 -0.135 0.000 1.208 138 P CA -0.110 62.938 63.100 -0.088 0.000 0.777 138 P CB 0.768 32.315 31.700 -0.254 0.000 0.875 139 I N 2.540 122.957 120.570 -0.254 0.000 2.264 139 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 139 I C 1.522 177.428 176.117 -0.353 0.000 1.111 139 I CA 1.649 62.592 61.300 -0.594 0.000 1.382 139 I CB 0.061 37.536 38.000 -0.874 0.000 1.060 139 I HN 0.076 nan 8.210 nan 0.000 0.418 140 V N 0.328 120.087 119.914 -0.258 0.000 2.343 140 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 140 V C 2.401 178.377 176.094 -0.195 0.000 1.051 140 V CA 1.676 63.890 62.300 -0.143 0.000 1.036 140 V CB -0.372 31.517 31.823 0.110 0.000 0.654 140 V HN 0.318 nan 8.190 nan 0.000 0.451 141 V N -0.055 119.626 119.914 -0.389 0.000 2.358 141 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 141 V C 2.550 178.543 176.094 -0.167 0.000 1.047 141 V CA 2.153 64.237 62.300 -0.361 0.000 1.035 141 V CB -0.589 30.918 31.823 -0.527 0.000 0.658 141 V HN 0.570 nan 8.190 nan 0.000 0.452 142 E N 0.403 120.532 120.200 -0.118 0.000 2.106 142 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 142 E C 2.014 178.594 176.600 -0.032 0.000 0.984 142 E CA 1.240 57.628 56.400 -0.019 0.000 0.806 142 E CB -0.405 29.379 29.700 0.140 0.000 0.750 142 E HN 0.555 nan 8.360 nan 0.000 0.458 143 L N 0.140 121.316 121.223 -0.079 0.000 2.046 143 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 143 L C 2.411 179.267 176.870 -0.024 0.000 1.077 143 L CA 1.486 56.294 54.840 -0.054 0.000 0.747 143 L CB -0.443 41.572 42.059 -0.073 0.000 0.896 143 L HN 0.100 nan 8.230 nan 0.000 0.432 144 K N 0.510 120.892 120.400 -0.031 0.000 2.025 144 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 144 K C 1.809 178.405 176.600 -0.006 0.000 1.049 144 K CA 1.469 57.750 56.287 -0.010 0.000 0.933 144 K CB -0.293 32.199 32.500 -0.013 0.000 0.714 144 K HN 0.166 nan 8.250 nan 0.000 0.438 145 N N 0.976 119.665 118.700 -0.018 0.000 2.137 145 N HA -0.168 4.572 4.740 -0.000 0.000 0.190 145 N C 1.048 176.559 175.510 0.001 0.000 1.017 145 N CA 1.281 54.326 53.050 -0.009 0.000 0.859 145 N CB -0.117 38.362 38.487 -0.014 0.000 1.002 145 N HN 0.466 nan 8.380 nan 0.000 0.428 146 Q N 0.314 120.117 119.800 0.005 0.000 2.247 146 Q HA 0.098 4.438 4.340 -0.000 0.000 0.205 146 Q C -0.373 175.635 176.000 0.014 0.000 0.896 146 Q CA -0.305 55.505 55.803 0.011 0.000 0.950 146 Q CB -0.045 28.704 28.738 0.018 0.000 1.054 146 Q HN 0.247 nan 8.270 nan 0.000 0.482 147 N N 0.849 119.557 118.700 0.014 0.000 2.721 147 N HA -0.197 4.543 4.740 -0.000 0.000 0.249 147 N C 0.194 175.718 175.510 0.024 0.000 1.072 147 N CA 0.655 53.717 53.050 0.020 0.000 0.710 147 N CB -0.265 38.233 38.487 0.020 0.000 0.993 147 N HN 0.112 nan 8.380 nan 0.000 0.547 148 K N -0.375 120.038 120.400 0.021 0.000 2.323 148 K HA 0.238 4.558 4.320 -0.000 0.000 0.197 148 K C 1.149 177.771 176.600 0.037 0.000 1.043 148 K CA 0.819 57.120 56.287 0.024 0.000 0.997 148 K CB 0.350 32.857 32.500 0.012 0.000 0.807 148 K HN 0.710 nan 8.250 nan 0.000 0.497 149 I N -3.215 117.380 120.570 0.043 0.000 2.969 149 I HA 0.273 4.443 4.170 -0.000 0.000 0.307 149 I C 1.098 177.264 176.117 0.081 0.000 1.149 149 I CA -0.835 60.510 61.300 0.074 0.000 1.008 149 I CB 2.381 40.417 38.000 0.060 0.000 1.232 149 I HN -0.180 nan 8.210 nan 0.000 0.435 150 E N 2.647 122.925 120.200 0.130 0.000 2.051 150 E HA -0.071 4.279 4.350 -0.000 0.000 0.192 150 E C -0.018 176.624 176.600 0.070 0.000 0.991 150 E CA 1.165 57.637 56.400 0.120 0.000 0.799 150 E CB 0.334 30.167 29.700 0.222 0.000 0.748 150 E HN 0.728 nan 8.360 nan 0.000 0.449 151 N N -1.167 117.559 118.700 0.043 0.000 2.321 151 N HA 0.300 5.040 4.740 -0.000 0.000 0.290 151 N C -1.427 174.108 175.510 0.043 0.000 1.212 151 N CA -0.238 52.831 53.050 0.032 0.000 0.767 151 N CB 1.864 40.359 38.487 0.013 0.000 1.494 151 N HN 0.045 nan 8.380 nan 0.000 0.479 152 A N 1.393 124.251 122.820 0.064 0.000 3.004 152 A HA 0.470 4.790 4.320 -0.000 0.000 0.286 152 A C -0.345 177.369 177.584 0.217 0.000 1.632 152 A CA -0.013 52.088 52.037 0.106 0.000 1.339 152 A CB -1.230 17.806 19.000 0.060 0.000 1.136 152 A HN 0.506 nan 8.150 nan 0.000 0.577 153 L N -1.280 120.040 121.223 0.162 0.000 2.671 153 L HA 1.008 5.348 4.340 -0.000 0.000 0.259 153 L C -0.947 175.957 176.870 0.057 0.000 1.021 153 L CA -1.182 53.688 54.840 0.051 0.000 0.871 153 L CB 1.040 43.074 42.059 -0.042 0.000 1.472 153 L HN 0.463 nan 8.230 nan 0.000 0.410 154 F N -1.801 118.079 119.950 -0.117 0.000 2.645 154 F HA 0.980 5.507 4.527 -0.000 0.000 0.310 154 F C -0.594 175.066 175.800 -0.234 0.000 1.102 154 F CA -0.064 57.811 58.000 -0.209 0.000 0.952 154 F CB 1.543 40.354 39.000 -0.315 0.000 1.326 154 F HN 0.888 nan 8.300 nan 0.000 0.456 155 T N -1.076 113.452 114.554 -0.045 0.000 2.906 155 T HA 0.766 5.116 4.350 -0.000 0.000 0.295 155 T C -1.678 172.916 174.700 -0.177 0.000 1.075 155 T CA -0.620 61.386 62.100 -0.157 0.000 1.005 155 T CB 1.893 70.694 68.868 -0.111 0.000 1.136 155 T HN 0.532 nan 8.240 nan 0.000 0.498 156 F N 1.847 121.790 119.950 -0.012 0.000 2.477 156 F HA 0.568 5.095 4.527 -0.000 0.000 0.335 156 F C -0.911 174.960 175.800 0.118 0.000 1.130 156 F CA -1.203 56.825 58.000 0.046 0.000 0.948 156 F CB 1.828 40.854 39.000 0.042 0.000 1.154 156 F HN 0.724 nan 8.300 nan 0.000 0.439 157 Y N 5.419 125.853 120.300 0.225 0.000 2.345 157 Y HA 0.635 5.185 4.550 -0.000 0.000 0.331 157 Y C -1.582 174.454 175.900 0.226 0.000 0.959 157 Y CA -1.311 56.896 58.100 0.178 0.000 1.204 157 Y CB 0.870 39.094 38.460 -0.394 0.000 1.135 157 Y HN 0.441 nan 8.280 nan 0.000 0.477 158 L N 9.582 130.612 121.223 -0.323 0.000 2.301 158 L HA 0.422 4.762 4.340 -0.000 0.000 0.278 158 L C -2.288 174.298 176.870 -0.475 0.000 1.022 158 L CA -2.155 52.507 54.840 -0.298 0.000 0.854 158 L CB 1.257 43.231 42.059 -0.141 0.000 1.226 158 L HN 0.517 nan 8.230 nan 0.000 0.429 159 P HA -0.105 nan 4.420 nan 0.000 0.260 159 P C 0.895 178.073 177.300 -0.204 0.000 1.185 159 P CA 0.325 63.223 63.100 -0.337 0.000 0.763 159 P CB 1.793 33.308 31.700 -0.308 0.000 0.776 160 V N 4.622 124.547 119.914 0.019 0.000 2.594 160 V HA -0.229 3.891 4.120 -0.000 0.000 0.253 160 V C 2.202 178.335 176.094 0.067 0.000 1.069 160 V CA 2.048 64.392 62.300 0.073 0.000 1.082 160 V CB -1.359 30.558 31.823 0.157 0.000 0.680 160 V HN 0.659 nan 8.190 nan 0.000 0.469 161 H N -1.205 117.880 119.070 0.026 0.000 2.548 161 H HA 0.134 4.690 4.556 -0.000 0.000 0.268 161 H C 0.118 175.457 175.328 0.018 0.000 0.975 161 H CA 0.698 56.761 56.048 0.025 0.000 1.195 161 H CB 0.007 29.798 29.762 0.050 0.000 1.397 161 H HN 0.536 nan 8.280 nan 0.000 0.572 162 D N 0.818 121.008 120.400 -0.350 0.000 2.346 162 D HA 0.170 4.810 4.640 -0.000 0.000 0.255 162 D C 0.336 176.514 176.300 -0.203 0.000 1.276 162 D CA -0.515 53.349 54.000 -0.227 0.000 0.941 162 D CB 1.048 41.715 40.800 -0.222 0.000 1.199 162 D HN 0.016 nan 8.370 nan 0.000 0.537 163 K N 0.806 121.073 120.400 -0.221 0.000 2.515 163 K HA -0.060 4.260 4.320 -0.000 0.000 0.196 163 K C 0.547 177.023 176.600 -0.207 0.000 1.038 163 K CA 0.707 56.860 56.287 -0.224 0.000 0.967 163 K CB 0.118 32.472 32.500 -0.242 0.000 0.780 163 K HN 0.551 nan 8.250 nan 0.000 0.483 164 H N -0.791 118.248 119.070 -0.053 0.000 2.551 164 H HA 0.108 4.664 4.556 -0.000 0.000 0.271 164 H C -0.167 175.123 175.328 -0.064 0.000 0.984 164 H CA -0.106 55.918 56.048 -0.040 0.000 1.164 164 H CB 0.742 30.487 29.762 -0.029 0.000 1.437 164 H HN -0.081 nan 8.280 nan 0.000 0.550 165 T N -0.182 114.357 114.554 -0.025 0.000 2.906 165 T HA 0.631 4.981 4.350 -0.000 0.000 0.295 165 T C 0.100 174.662 174.700 -0.230 0.000 1.061 165 T CA -0.583 61.433 62.100 -0.140 0.000 1.000 165 T CB 2.196 70.975 68.868 -0.148 0.000 1.103 165 T HN 0.373 nan 8.240 nan 0.000 0.486 166 G N 0.618 109.181 108.800 -0.395 0.000 2.698 166 G HA2 0.661 4.621 3.960 -0.000 0.000 0.293 166 G HA3 0.661 4.621 3.960 -0.000 0.000 0.293 166 G C -2.225 172.346 174.900 -0.549 0.000 1.437 166 G CA -0.607 44.308 45.100 -0.308 0.000 0.852 166 G HN 0.478 nan 8.290 nan 0.000 0.499 167 F N 0.134 120.177 119.950 0.154 0.000 2.539 167 F HA 0.566 5.093 4.527 -0.000 0.000 0.318 167 F C -0.300 175.538 175.800 0.064 0.000 1.135 167 F CA -0.822 57.259 58.000 0.134 0.000 0.915 167 F CB 2.456 41.564 39.000 0.180 0.000 1.176 167 F HN 0.401 nan 8.300 nan 0.000 0.440 168 L N 3.419 124.712 121.223 0.117 0.000 2.287 168 L HA 0.695 5.035 4.340 -0.000 0.000 0.287 168 L C -0.406 176.437 176.870 -0.044 0.000 1.022 168 L CA 0.192 54.929 54.840 -0.172 0.000 0.814 168 L CB 1.320 43.164 42.059 -0.357 0.000 1.217 168 L HN 0.566 nan 8.230 nan 0.000 0.420 169 T N 6.575 121.122 114.554 -0.013 0.000 2.779 169 T HA 0.593 4.943 4.350 -0.000 0.000 0.280 169 T C -0.147 174.586 174.700 0.054 0.000 0.987 169 T CA -0.135 62.031 62.100 0.110 0.000 0.966 169 T CB 0.796 69.836 68.868 0.287 0.000 0.933 169 T HN 0.422 nan 8.240 nan 0.000 0.442 170 I N 2.494 123.093 120.570 0.047 0.000 2.362 170 I HA 0.522 4.692 4.170 -0.000 0.000 0.289 170 I C 1.196 177.339 176.117 0.044 0.000 0.994 170 I CA -0.198 61.124 61.300 0.036 0.000 1.158 170 I CB 1.375 39.360 38.000 -0.026 0.000 1.315 170 I HN 0.940 nan 8.210 nan 0.000 0.451 171 G N 4.285 113.094 108.800 0.015 0.000 2.254 171 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.225 171 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.225 171 G C 0.257 174.989 174.900 -0.281 0.000 1.003 171 G CA -0.216 44.865 45.100 -0.033 0.000 0.622 171 G HN 1.084 nan 8.290 nan 0.000 0.507 172 G N -0.931 107.559 108.800 -0.516 0.000 2.660 172 G HA2 0.640 4.600 3.960 -0.000 0.000 0.290 172 G HA3 0.640 4.600 3.960 -0.000 0.000 0.290 172 G C -1.215 173.516 174.900 -0.281 0.000 1.432 172 G CA -0.666 43.878 45.100 -0.926 0.000 0.807 172 G HN 0.688 nan 8.290 nan 0.000 0.485 173 I N 1.308 121.843 120.570 -0.059 0.000 2.339 173 I HA 0.283 4.453 4.170 -0.000 0.000 0.290 173 I C -0.472 175.820 176.117 0.293 0.000 0.994 173 I CA -0.729 60.701 61.300 0.216 0.000 1.191 173 I CB 1.756 39.896 38.000 0.234 0.000 1.343 173 I HN 0.218 nan 8.210 nan 0.000 0.458 174 E N 6.569 126.979 120.200 0.350 0.000 2.130 174 E HA 0.120 4.470 4.350 -0.000 0.000 0.284 174 E C 0.488 177.088 176.600 0.000 0.000 1.018 174 E CA -0.348 56.108 56.400 0.094 0.000 0.817 174 E CB 1.354 30.944 29.700 -0.183 0.000 1.078 174 E HN 0.446 nan 8.360 nan 0.000 0.396 175 E N 2.366 122.522 120.200 -0.073 0.000 2.209 175 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 175 E C 1.746 178.055 176.600 -0.486 0.000 0.993 175 E CA 0.898 57.122 56.400 -0.295 0.000 0.819 175 E CB -0.086 29.466 29.700 -0.246 0.000 0.745 175 E HN 0.507 nan 8.360 nan 0.000 0.477 176 R N -0.183 120.016 120.500 -0.502 0.000 2.241 176 R HA -0.072 4.268 4.340 -0.000 0.000 0.224 176 R C 1.666 177.598 176.300 -0.613 0.000 1.101 176 R CA 1.106 56.868 56.100 -0.564 0.000 0.995 176 R CB -0.514 29.408 30.300 -0.630 0.000 0.870 176 R HN 0.042 nan 8.270 nan 0.000 0.463 177 F N 0.287 119.917 119.950 -0.533 0.000 2.615 177 F HA 0.160 4.687 4.527 -0.000 0.000 0.297 177 F C 0.394 175.894 175.800 -0.501 0.000 1.124 177 F CA -0.502 57.024 58.000 -0.789 0.000 1.451 177 F CB -0.156 38.108 39.000 -1.227 0.000 1.103 177 F HN 0.042 nan 8.300 nan 0.000 0.569 178 Y N -2.629 117.457 120.300 -0.356 0.000 2.615 178 Y HA 0.683 5.233 4.550 -0.000 0.000 0.341 178 Y C -0.748 175.130 175.900 -0.036 0.000 1.089 178 Y CA -2.400 55.631 58.100 -0.114 0.000 1.049 178 Y CB 0.569 39.029 38.460 0.001 0.000 1.296 178 Y HN -0.297 nan 8.280 nan 0.000 0.470 179 E N 1.391 121.634 120.200 0.072 0.000 2.191 179 E HA 0.505 4.855 4.350 -0.000 0.000 0.278 179 E C 0.422 177.079 176.600 0.095 0.000 0.972 179 E CA 0.375 56.776 56.400 0.002 0.000 0.804 179 E CB 1.444 31.178 29.700 0.057 0.000 1.110 179 E HN 1.141 nan 8.360 nan 0.000 0.394 180 G N 4.217 113.025 108.800 0.015 0.000 2.749 180 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.242 180 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.242 180 G C -2.351 172.672 174.900 0.206 0.000 1.364 180 G CA -0.661 44.492 45.100 0.089 0.000 0.888 180 G HN 0.492 nan 8.290 nan 0.000 0.566 181 P HA 0.471 nan 4.420 nan 0.000 0.277 181 P C 0.103 177.557 177.300 0.256 0.000 1.240 181 P CA -0.394 62.857 63.100 0.252 0.000 0.798 181 P CB 0.819 32.619 31.700 0.167 0.000 0.979 182 L N 1.542 122.891 121.223 0.210 0.000 2.395 182 L HA 0.293 4.633 4.340 -0.000 0.000 0.269 182 L C 0.881 177.754 176.870 0.005 0.000 1.133 182 L CA 0.073 54.903 54.840 -0.017 0.000 0.812 182 L CB 0.500 42.395 42.059 -0.274 0.000 1.125 182 L HN 0.351 nan 8.230 nan 0.000 0.452 183 T N 1.459 115.969 114.554 -0.074 0.000 2.770 183 T HA 0.426 4.776 4.350 -0.000 0.000 0.283 183 T C -0.782 173.860 174.700 -0.097 0.000 0.988 183 T CA -0.366 61.756 62.100 0.037 0.000 0.957 183 T CB 0.363 69.308 68.868 0.129 0.000 0.930 183 T HN 0.112 nan 8.240 nan 0.000 0.443 184 Y N 1.994 122.296 120.300 0.004 0.000 2.310 184 Y HA 0.423 4.973 4.550 -0.000 0.000 0.326 184 Y C 0.886 176.778 175.900 -0.013 0.000 1.151 184 Y CA -0.787 57.293 58.100 -0.034 0.000 1.195 184 Y CB 0.933 39.376 38.460 -0.028 0.000 1.210 184 Y HN 0.408 nan 8.280 nan 0.000 0.483 185 E N 3.181 123.427 120.200 0.077 0.000 2.155 185 E HA 0.229 4.579 4.350 -0.000 0.000 0.264 185 E C -0.740 175.893 176.600 0.056 0.000 0.886 185 E CA -0.990 55.437 56.400 0.044 0.000 0.752 185 E CB 1.438 31.117 29.700 -0.035 0.000 1.133 185 E HN 0.399 nan 8.360 nan 0.000 0.414 186 K N 2.194 122.630 120.400 0.060 0.000 2.436 186 K HA 0.207 4.527 4.320 -0.000 0.000 0.275 186 K C 0.556 177.173 176.600 0.028 0.000 0.999 186 K CA -0.198 56.122 56.287 0.055 0.000 0.980 186 K CB 0.579 33.098 32.500 0.032 0.000 0.919 186 K HN 0.451 nan 8.250 nan 0.000 0.484 187 L N 2.822 124.065 121.223 0.035 0.000 2.416 187 L HA 0.050 4.390 4.340 -0.000 0.000 0.272 187 L C 1.459 178.303 176.870 -0.043 0.000 1.161 187 L CA 0.115 54.949 54.840 -0.009 0.000 0.845 187 L CB 0.043 42.058 42.059 -0.074 0.000 1.119 187 L HN 0.733 nan 8.230 nan 0.000 0.464 188 N N 1.235 119.915 118.700 -0.033 0.000 2.251 188 N HA 0.033 4.773 4.740 -0.000 0.000 0.217 188 N C 0.009 175.511 175.510 -0.013 0.000 1.124 188 N CA -0.418 52.610 53.050 -0.036 0.000 0.843 188 N CB 0.451 38.920 38.487 -0.030 0.000 1.024 188 N HN 0.588 nan 8.380 nan 0.000 0.501 189 H N 1.112 120.092 119.070 -0.150 0.000 3.064 189 H HA 0.072 4.628 4.556 -0.000 0.000 0.352 189 H C -1.336 173.826 175.328 -0.278 0.000 1.260 189 H CA -0.560 55.400 56.048 -0.148 0.000 1.160 189 H CB 2.197 31.913 29.762 -0.076 0.000 1.879 189 H HN 0.298 nan 8.280 nan 0.000 0.544 190 D N 2.560 122.927 120.400 -0.055 0.000 2.427 190 D HA 0.173 4.813 4.640 -0.000 0.000 0.224 190 D C 0.870 177.049 176.300 -0.200 0.000 1.157 190 D CA 0.076 53.919 54.000 -0.261 0.000 0.828 190 D CB 0.443 41.104 40.800 -0.231 0.000 0.974 190 D HN 0.369 nan 8.370 nan 0.000 0.498 191 L N -1.623 119.637 121.223 0.061 0.000 3.154 191 L HA 0.300 4.640 4.340 -0.000 0.000 0.280 191 L C -0.641 175.911 176.870 -0.530 0.000 1.134 191 L CA -0.186 54.533 54.840 -0.202 0.000 1.037 191 L CB 0.442 42.432 42.059 -0.116 0.000 1.571 191 L HN -0.040 nan 8.230 nan 0.000 0.576 192 Y N -1.986 118.071 120.300 -0.403 0.000 2.536 192 Y HA 0.329 4.879 4.550 -0.000 0.000 0.347 192 Y C -0.869 174.877 175.900 -0.256 0.000 1.000 192 Y CA -1.375 56.562 58.100 -0.271 0.000 1.051 192 Y CB 0.726 38.992 38.460 -0.323 0.000 1.259 192 Y HN -0.091 nan 8.280 nan 0.000 0.468 193 W N 2.530 123.988 121.300 0.263 0.000 1.606 193 W HA 0.363 5.022 4.660 -0.000 0.000 0.455 193 W C 0.050 176.609 176.519 0.068 0.000 0.711 193 W CA -0.153 57.329 57.345 0.229 0.000 1.876 193 W CB 0.070 29.771 29.460 0.402 0.000 1.776 193 W HN 0.308 nan 8.180 nan 0.000 0.229 194 Q N 3.480 123.350 119.800 0.117 0.000 2.337 194 Q HA 0.646 4.986 4.340 -0.000 0.000 0.266 194 Q C -0.318 175.663 176.000 -0.031 0.000 1.023 194 Q CA -0.721 55.074 55.803 -0.014 0.000 0.829 194 Q CB 1.588 30.262 28.738 -0.107 0.000 1.306 194 Q HN 0.518 nan 8.270 nan 0.000 0.449 195 I N -1.066 119.454 120.570 -0.084 0.000 3.108 195 I HA 0.647 4.817 4.170 -0.000 0.000 0.312 195 I C -0.786 175.278 176.117 -0.088 0.000 1.095 195 I CA -0.983 60.270 61.300 -0.079 0.000 1.000 195 I CB 2.525 40.462 38.000 -0.104 0.000 1.229 195 I HN 0.339 nan 8.210 nan 0.000 0.454 196 T N 4.140 118.663 114.554 -0.052 0.000 2.771 196 T HA 0.746 5.095 4.350 -0.000 0.000 0.281 196 T C -0.408 174.288 174.700 -0.007 0.000 0.982 196 T CA -0.369 61.712 62.100 -0.031 0.000 0.978 196 T CB 0.929 69.790 68.868 -0.012 0.000 0.930 196 T HN 0.379 nan 8.240 nan 0.000 0.447 197 L N 2.346 123.574 121.223 0.008 0.000 2.466 197 L HA 0.459 4.799 4.340 -0.000 0.000 0.258 197 L C -0.903 176.034 176.870 0.112 0.000 0.973 197 L CA -1.251 53.633 54.840 0.074 0.000 0.826 197 L CB 2.430 44.531 42.059 0.070 0.000 1.372 197 L HN 0.477 nan 8.230 nan 0.000 0.409 198 D N 2.032 122.523 120.400 0.152 0.000 2.308 198 D HA 0.452 5.092 4.640 -0.000 0.000 0.251 198 D C -0.200 176.180 176.300 0.134 0.000 1.127 198 D CA -0.011 54.067 54.000 0.130 0.000 0.876 198 D CB 2.192 43.132 40.800 0.235 0.000 1.176 198 D HN 0.548 nan 8.370 nan 0.000 0.446 199 A N 3.073 125.849 122.820 -0.073 0.000 2.276 199 A HA 0.487 4.807 4.320 -0.000 0.000 0.316 199 A C -0.898 176.528 177.584 -0.263 0.000 1.229 199 A CA -0.575 51.288 52.037 -0.289 0.000 0.851 199 A CB 0.344 18.961 19.000 -0.637 0.000 1.165 199 A HN 0.568 nan 8.150 nan 0.000 0.513 200 H N 0.314 119.290 119.070 -0.157 0.000 2.589 200 H HA 0.601 5.157 4.556 -0.000 0.000 0.351 200 H C -0.962 174.385 175.328 0.033 0.000 1.074 200 H CA -0.624 55.434 56.048 0.017 0.000 1.203 200 H CB 1.987 31.734 29.762 -0.024 0.000 1.558 200 H HN 0.294 nan 8.280 nan 0.000 0.522 201 V N 3.465 123.506 119.914 0.212 0.000 2.538 201 V HA 0.513 4.633 4.120 -0.000 0.000 0.265 201 V C 0.829 176.910 176.094 -0.023 0.000 0.977 201 V CA 0.207 62.546 62.300 0.064 0.000 0.852 201 V CB 0.603 32.491 31.823 0.108 0.000 1.058 201 V HN 1.218 nan 8.190 nan 0.000 0.462 202 G N 4.827 113.623 108.800 -0.007 0.000 2.523 202 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.271 202 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.271 202 G C 0.752 175.648 174.900 -0.007 0.000 1.146 202 G CA 0.538 45.623 45.100 -0.025 0.000 0.961 202 G HN 0.919 nan 8.290 nan 0.000 0.549 203 N N 1.576 120.253 118.700 -0.038 0.000 2.398 203 N HA 0.092 4.832 4.740 -0.000 0.000 0.188 203 N C 1.244 176.727 175.510 -0.045 0.000 1.122 203 N CA 1.105 54.139 53.050 -0.027 0.000 0.866 203 N CB 0.012 38.477 38.487 -0.036 0.000 0.970 203 N HN 1.149 nan 8.380 nan 0.000 0.462 204 I N -1.510 118.999 120.570 -0.100 0.000 2.525 204 I HA 0.631 4.801 4.170 -0.000 0.000 0.301 204 I C -0.191 175.899 176.117 -0.045 0.000 0.992 204 I CA -1.222 59.981 61.300 -0.162 0.000 1.162 204 I CB 1.819 39.569 38.000 -0.417 0.000 1.332 204 I HN -0.091 nan 8.210 nan 0.000 0.458 205 M N 4.731 124.372 119.600 0.068 0.000 2.880 205 M HA 0.662 5.142 4.480 -0.000 0.000 0.269 205 M C -2.260 174.192 176.300 0.253 0.000 1.248 205 M CA -0.901 54.499 55.300 0.167 0.000 0.821 205 M CB 2.655 35.094 32.600 -0.268 0.000 1.650 205 M HN 0.581 nan 8.290 nan 0.000 0.479 206 L N 1.098 122.393 121.223 0.120 0.000 2.438 206 L HA 0.533 4.873 4.340 -0.000 0.000 0.270 206 L C -0.949 175.926 176.870 0.009 0.000 0.972 206 L CA -0.453 54.456 54.840 0.114 0.000 0.831 206 L CB 2.198 44.370 42.059 0.188 0.000 1.273 206 L HN 0.846 nan 8.230 nan 0.000 0.405 207 E N 4.120 124.334 120.200 0.022 0.000 2.259 207 E HA 0.158 4.508 4.350 -0.000 0.000 0.281 207 E C -0.441 176.182 176.600 0.038 0.000 1.027 207 E CA -0.428 55.985 56.400 0.021 0.000 0.838 207 E CB 0.623 30.338 29.700 0.025 0.000 1.066 207 E HN 0.416 nan 8.360 nan 0.000 0.401 208 K N 1.218 121.644 120.400 0.043 0.000 3.311 208 K HA -0.234 4.086 4.320 -0.000 0.000 0.270 208 K C -0.587 176.035 176.600 0.036 0.000 0.927 208 K CA 0.326 56.635 56.287 0.038 0.000 0.706 208 K CB -1.731 30.784 32.500 0.025 0.000 1.418 208 K HN 0.502 nan 8.250 nan 0.000 0.459 209 A N 1.306 124.164 122.820 0.064 0.000 2.351 209 A HA 0.296 4.616 4.320 -0.000 0.000 0.257 209 A C 0.399 178.004 177.584 0.034 0.000 1.087 209 A CA -0.580 51.510 52.037 0.088 0.000 0.798 209 A CB 0.386 19.535 19.000 0.248 0.000 1.033 209 A HN 0.358 nan 8.150 nan 0.000 0.488 210 N N -0.148 118.540 118.700 -0.021 0.000 2.497 210 N HA 0.288 5.028 4.740 -0.000 0.000 0.271 210 N C -1.103 174.333 175.510 -0.123 0.000 1.142 210 N CA 0.276 53.264 53.050 -0.104 0.000 0.965 210 N CB 0.738 39.113 38.487 -0.187 0.000 1.077 210 N HN 0.547 nan 8.380 nan 0.000 0.462 211 C N 3.416 122.611 119.300 -0.176 0.000 2.346 211 C HA 0.489 4.949 4.460 -0.000 0.000 0.326 211 C C 0.533 175.365 174.990 -0.262 0.000 1.224 211 C CA -0.857 58.008 59.018 -0.255 0.000 1.408 211 C CB -0.294 27.202 27.740 -0.407 0.000 2.089 211 C HN 0.568 nan 8.230 nan 0.000 0.456 212 I N 3.384 123.803 120.570 -0.252 0.000 2.315 212 I HA 0.247 4.417 4.170 -0.000 0.000 0.291 212 I C -0.136 175.899 176.117 -0.135 0.000 1.006 212 I CA -0.165 61.041 61.300 -0.158 0.000 1.265 212 I CB 1.085 38.985 38.000 -0.166 0.000 1.387 212 I HN 0.328 nan 8.210 nan 0.000 0.475 213 V N 5.496 125.388 119.914 -0.038 0.000 2.339 213 V HA 0.164 4.284 4.120 -0.000 0.000 0.261 213 V C -0.357 175.813 176.094 0.126 0.000 1.058 213 V CA -0.041 62.246 62.300 -0.022 0.000 0.897 213 V CB 0.690 32.515 31.823 0.004 0.000 1.052 213 V HN 0.674 nan 8.190 nan 0.000 0.480 214 D N 2.874 123.285 120.400 0.017 0.000 2.575 214 D HA 0.265 4.905 4.640 -0.000 0.000 0.250 214 D C 1.042 177.270 176.300 -0.120 0.000 1.279 214 D CA -0.122 53.865 54.000 -0.020 0.000 0.925 214 D CB 2.026 42.841 40.800 0.025 0.000 1.261 214 D HN 0.398 nan 8.370 nan 0.000 0.567 215 S N 1.585 117.102 115.700 -0.306 0.000 2.555 215 S HA 0.028 4.498 4.470 -0.000 0.000 0.230 215 S C 1.802 176.224 174.600 -0.296 0.000 0.978 215 S CA 0.412 58.352 58.200 -0.434 0.000 0.934 215 S CB 0.065 62.631 63.200 -1.057 0.000 0.766 215 S HN 0.463 nan 8.310 nan 0.000 0.533 216 G N 0.458 109.135 108.800 -0.206 0.000 2.985 216 G HA2 0.276 4.236 3.960 -0.000 0.000 0.209 216 G HA3 0.276 4.236 3.960 -0.000 0.000 0.209 216 G C 0.040 174.909 174.900 -0.052 0.000 1.165 216 G CA -0.042 44.979 45.100 -0.133 0.000 0.776 216 G HN 0.474 nan 8.290 nan 0.000 0.541 217 T N -0.263 114.277 114.554 -0.024 0.000 2.792 217 T HA 0.320 4.670 4.350 -0.000 0.000 0.280 217 T C 1.063 175.809 174.700 0.077 0.000 0.990 217 T CA -0.267 61.862 62.100 0.049 0.000 0.960 217 T CB 1.768 70.671 68.868 0.059 0.000 0.939 217 T HN -0.002 nan 8.240 nan 0.000 0.439 218 S N 1.929 117.718 115.700 0.149 0.000 2.555 218 S HA 0.321 4.791 4.470 -0.000 0.000 0.230 218 S C 0.749 175.518 174.600 0.282 0.000 0.978 218 S CA 0.532 58.842 58.200 0.185 0.000 0.934 218 S CB -0.130 63.163 63.200 0.154 0.000 0.766 218 S HN 0.855 nan 8.310 nan 0.000 0.533 219 A N 0.547 123.529 122.820 0.270 0.000 2.504 219 A HA 0.717 5.037 4.320 -0.000 0.000 0.285 219 A C -1.084 176.560 177.584 0.099 0.000 1.261 219 A CA -0.718 51.443 52.037 0.207 0.000 0.741 219 A CB 0.720 19.787 19.000 0.112 0.000 1.327 219 A HN 0.257 nan 8.150 nan 0.000 0.441 220 I N 2.287 122.899 120.570 0.070 0.000 2.304 220 I HA 0.298 4.468 4.170 -0.000 0.000 0.291 220 I C 0.636 176.751 176.117 -0.003 0.000 1.018 220 I CA 0.227 61.524 61.300 -0.005 0.000 1.260 220 I CB 0.525 38.450 38.000 -0.125 0.000 1.390 220 I HN 0.744 nan 8.210 nan 0.000 0.475 221 T N 4.478 119.032 114.554 -0.000 0.000 2.845 221 T HA 0.697 5.047 4.350 -0.000 0.000 0.288 221 T C -0.199 174.470 174.700 -0.053 0.000 0.980 221 T CA -0.582 61.505 62.100 -0.022 0.000 1.071 221 T CB 1.635 70.506 68.868 0.006 0.000 0.941 221 T HN 0.215 nan 8.240 nan 0.000 0.487 222 V N 4.489 124.345 119.914 -0.096 0.000 2.735 222 V HA 0.459 4.579 4.120 -0.000 0.000 0.310 222 V C -2.497 173.431 176.094 -0.276 0.000 1.061 222 V CA -2.672 59.461 62.300 -0.279 0.000 0.913 222 V CB 1.938 33.830 31.823 0.115 0.000 1.005 222 V HN 0.760 nan 8.190 nan 0.000 0.428 223 P HA 0.047 nan 4.420 nan 0.000 0.263 223 P C 1.234 178.513 177.300 -0.036 0.000 1.195 223 P CA 0.421 63.396 63.100 -0.209 0.000 0.762 223 P CB 0.504 32.064 31.700 -0.234 0.000 0.799 224 T N 0.524 115.060 114.554 -0.030 0.000 2.624 224 T HA -0.361 3.989 4.350 -0.000 0.000 0.266 224 T C 1.502 176.224 174.700 0.037 0.000 1.050 224 T CA 2.181 64.285 62.100 0.006 0.000 1.163 224 T CB -1.272 67.588 68.868 -0.014 0.000 0.861 224 T HN 0.355 nan 8.240 nan 0.000 0.443 225 D N 0.252 120.676 120.400 0.040 0.000 2.123 225 D HA -0.115 4.525 4.640 -0.000 0.000 0.196 225 D C 1.746 178.092 176.300 0.076 0.000 0.992 225 D CA 1.018 55.044 54.000 0.044 0.000 0.833 225 D CB -0.558 40.267 40.800 0.041 0.000 0.954 225 D HN 0.460 nan 8.370 nan 0.000 0.455 226 F N 0.103 120.039 119.950 -0.024 0.000 2.234 226 F HA -0.008 4.519 4.527 -0.000 0.000 0.299 226 F C 1.857 177.662 175.800 0.009 0.000 1.087 226 F CA 0.677 58.683 58.000 0.011 0.000 1.340 226 F CB -0.309 38.718 39.000 0.046 0.000 1.031 226 F HN 0.075 nan 8.300 nan 0.000 0.500 227 L N 0.806 122.186 121.223 0.262 0.000 2.027 227 L HA -0.160 4.180 4.340 -0.000 0.000 0.206 227 L C 1.902 178.756 176.870 -0.028 0.000 1.074 227 L CA 2.012 56.933 54.840 0.134 0.000 0.745 227 L CB -1.276 40.829 42.059 0.077 0.000 0.898 227 L HN 0.156 nan 8.230 nan 0.000 0.433 228 N N -0.681 118.000 118.700 -0.031 0.000 2.104 228 N HA -0.231 4.509 4.740 -0.000 0.000 0.190 228 N C 1.635 177.089 175.510 -0.094 0.000 1.024 228 N CA 1.492 54.505 53.050 -0.062 0.000 0.853 228 N CB -0.119 38.348 38.487 -0.033 0.000 1.008 228 N HN 0.408 nan 8.380 nan 0.000 0.424 229 K N 0.734 121.062 120.400 -0.120 0.000 2.057 229 K HA -0.070 4.250 4.320 -0.000 0.000 0.207 229 K C 2.102 178.590 176.600 -0.187 0.000 1.049 229 K CA 1.120 57.309 56.287 -0.164 0.000 0.931 229 K CB -0.112 32.248 32.500 -0.232 0.000 0.714 229 K HN 0.202 nan 8.250 nan 0.000 0.440 230 M N 0.835 120.304 119.600 -0.217 0.000 2.082 230 M HA -0.207 4.273 4.480 -0.000 0.000 0.258 230 M C 2.096 178.305 176.300 -0.151 0.000 1.071 230 M CA 1.796 56.979 55.300 -0.196 0.000 1.103 230 M CB -0.501 32.012 32.600 -0.145 0.000 1.307 230 M HN 0.109 nan 8.290 nan 0.000 0.409 231 L N -0.452 120.680 121.223 -0.152 0.000 2.478 231 L HA -0.037 4.303 4.340 -0.000 0.000 0.223 231 L C 1.324 178.132 176.870 -0.104 0.000 1.140 231 L CA -0.072 54.681 54.840 -0.144 0.000 0.842 231 L CB -0.756 41.171 42.059 -0.220 0.000 0.953 231 L HN 0.395 nan 8.230 nan 0.000 0.452 232 Q N 2.198 121.940 119.800 -0.097 0.000 2.362 232 Q HA -0.159 4.181 4.340 -0.000 0.000 0.305 232 Q C 0.014 175.980 176.000 -0.057 0.000 1.120 232 Q CA 0.312 56.073 55.803 -0.071 0.000 1.011 232 Q CB 0.087 28.782 28.738 -0.072 0.000 1.048 232 Q HN 0.342 nan 8.270 nan 0.000 0.386 233 N N 2.874 121.549 118.700 -0.042 0.000 2.776 233 N HA -0.221 4.519 4.740 -0.000 0.000 0.250 233 N C -0.266 175.227 175.510 -0.028 0.000 1.112 233 N CA 0.930 53.962 53.050 -0.030 0.000 0.733 233 N CB -1.134 37.336 38.487 -0.029 0.000 1.097 233 N HN 0.669 nan 8.380 nan 0.000 0.558 234 L N 0.183 121.387 121.223 -0.033 0.000 2.667 234 L HA 0.100 4.440 4.340 -0.000 0.000 0.232 234 L C 0.046 176.911 176.870 -0.008 0.000 1.138 234 L CA -0.012 54.814 54.840 -0.023 0.000 0.921 234 L CB 0.002 42.041 42.059 -0.034 0.000 1.180 234 L HN 0.031 nan 8.230 nan 0.000 0.487 235 D N 0.579 120.976 120.400 -0.006 0.000 2.746 235 D HA -0.126 4.514 4.640 -0.000 0.000 0.236 235 D C -0.463 175.846 176.300 0.016 0.000 1.129 235 D CA 0.412 54.416 54.000 0.007 0.000 0.691 235 D CB -1.261 39.546 40.800 0.011 0.000 1.077 235 D HN 0.045 nan 8.370 nan 0.000 0.432 236 V N 1.077 120.995 119.914 0.007 0.000 2.588 236 V HA 0.693 4.812 4.120 -0.000 0.000 0.304 236 V C 0.683 176.798 176.094 0.035 0.000 1.042 236 V CA -0.899 61.414 62.300 0.022 0.000 0.877 236 V CB 2.405 34.218 31.823 -0.018 0.000 0.996 236 V HN 0.244 nan 8.190 nan 0.000 0.425 237 I N 0.863 121.482 120.570 0.081 0.000 2.865 237 I HA 0.671 4.841 4.170 -0.000 0.000 0.302 237 I C -0.732 175.479 176.117 0.157 0.000 1.140 237 I CA -1.012 60.349 61.300 0.101 0.000 1.021 237 I CB 2.213 40.238 38.000 0.041 0.000 1.233 237 I HN 0.551 nan 8.210 nan 0.000 0.427 238 K N 3.773 124.269 120.400 0.160 0.000 2.201 238 K HA 0.499 4.819 4.320 -0.000 0.000 0.278 238 K C -0.993 175.515 176.600 -0.153 0.000 1.027 238 K CA -0.556 55.697 56.287 -0.055 0.000 0.909 238 K CB 1.646 34.061 32.500 -0.142 0.000 1.062 238 K HN 0.622 nan 8.250 nan 0.000 0.465 239 V N 6.841 126.553 119.914 -0.337 0.000 2.479 239 V HA 0.109 4.229 4.120 -0.000 0.000 0.281 239 V C -2.135 173.894 176.094 -0.109 0.000 1.031 239 V CA -1.653 60.489 62.300 -0.263 0.000 1.038 239 V CB 0.718 32.249 31.823 -0.486 0.000 0.981 239 V HN 0.813 nan 8.190 nan 0.000 0.478 240 P HA 0.096 nan 4.420 nan 0.000 0.260 240 P C 0.063 177.573 177.300 0.350 0.000 1.185 240 P CA 0.368 63.578 63.100 0.182 0.000 0.763 240 P CB -0.105 31.729 31.700 0.224 0.000 0.776 241 F N 0.031 119.967 119.950 -0.024 0.000 2.914 241 F HA -0.230 4.297 4.527 0.000 0.000 0.304 241 F C 0.127 175.950 175.800 0.038 0.000 0.712 241 F CA 0.603 58.606 58.000 0.004 0.000 1.211 241 F CB -1.874 37.131 39.000 0.009 0.000 1.515 241 F HN 0.276 nan 8.300 nan 0.000 0.350 242 L N 2.417 123.734 121.223 0.156 0.000 2.341 242 L HA 0.394 4.734 4.340 -0.000 0.000 0.278 242 L C -1.679 175.337 176.870 0.245 0.000 1.005 242 L CA -1.780 53.212 54.840 0.253 0.000 0.818 242 L CB 1.931 44.236 42.059 0.410 0.000 1.259 242 L HN -0.345 nan 8.230 nan 0.000 0.418 243 P HA -0.002 nan 4.420 nan 0.000 0.251 243 P C -1.111 176.516 177.300 0.545 0.000 1.624 243 P CA 0.356 63.639 63.100 0.304 0.000 0.907 243 P CB -0.823 31.012 31.700 0.224 0.000 1.867 244 F N -2.100 117.847 119.950 -0.005 0.000 2.746 244 F HA 0.475 5.002 4.527 -0.000 0.000 0.311 244 F C -1.930 173.803 175.800 -0.112 0.000 1.135 244 F CA -2.421 55.602 58.000 0.038 0.000 0.954 244 F CB 0.150 39.253 39.000 0.171 0.000 1.276 244 F HN -0.291 nan 8.300 nan 0.000 0.440 245 Y N 1.478 121.866 120.300 0.146 0.000 2.334 245 Y HA 0.752 5.302 4.550 -0.000 0.000 0.328 245 Y C 0.007 175.935 175.900 0.046 0.000 1.130 245 Y CA -1.013 57.089 58.100 0.004 0.000 1.163 245 Y CB 1.824 40.315 38.460 0.052 0.000 1.207 245 Y HN 0.622 nan 8.280 nan 0.000 0.471 246 V N 1.395 121.390 119.914 0.136 0.000 3.040 246 V HA 0.785 4.905 4.120 -0.000 0.000 0.312 246 V C -0.308 175.853 176.094 0.112 0.000 1.115 246 V CA -0.719 61.657 62.300 0.127 0.000 0.998 246 V CB 2.271 34.115 31.823 0.035 0.000 1.042 246 V HN 0.832 nan 8.190 nan 0.000 0.433 247 T N 1.688 116.308 114.554 0.109 0.000 2.749 247 T HA 0.510 4.860 4.350 -0.000 0.000 0.310 247 T C -1.622 173.119 174.700 0.068 0.000 1.496 247 T CA -0.534 61.613 62.100 0.079 0.000 1.006 247 T CB 1.242 70.159 68.868 0.081 0.000 1.457 247 T HN 0.507 nan 8.240 nan 0.000 0.497 248 L N 2.606 123.860 121.223 0.053 0.000 2.416 248 L HA 0.210 4.550 4.340 -0.000 0.000 0.272 248 L C 1.818 178.709 176.870 0.034 0.000 1.161 248 L CA -0.727 54.143 54.840 0.049 0.000 0.845 248 L CB 0.536 42.620 42.059 0.043 0.000 1.119 248 L HN 0.871 nan 8.230 nan 0.000 0.464 249 c N 1.247 119.863 118.600 0.027 0.000 2.413 249 c HA -0.152 4.418 4.570 -0.000 0.000 0.276 249 c C 2.343 176.435 174.090 0.003 0.000 1.248 249 c CA 0.989 57.303 56.329 -0.026 0.000 1.742 249 c CB -1.128 41.365 42.510 -0.028 0.000 2.017 249 c HN 1.005 nan 8.230 nan 0.000 0.481 250 N N 1.683 120.404 118.700 0.034 0.000 2.571 250 N HA -0.097 4.643 4.740 -0.000 0.000 0.189 250 N C 0.125 175.645 175.510 0.016 0.000 1.154 250 N CA 0.430 53.497 53.050 0.028 0.000 0.907 250 N CB -1.025 37.483 38.487 0.035 0.000 0.977 250 N HN 0.517 nan 8.380 nan 0.000 0.449 251 N N 1.119 119.829 118.700 0.016 0.000 2.292 251 N HA -0.062 4.678 4.740 -0.000 0.000 0.258 251 N C -0.326 175.189 175.510 0.009 0.000 1.261 251 N CA 0.396 53.456 53.050 0.016 0.000 0.845 251 N CB 0.553 39.055 38.487 0.025 0.000 1.064 251 N HN 0.096 nan 8.380 nan 0.000 0.471 252 S N 2.952 118.656 115.700 0.008 0.000 2.554 252 S HA 0.152 4.621 4.470 -0.000 0.000 0.226 252 S C 0.960 175.562 174.600 0.004 0.000 0.980 252 S CA -0.231 57.971 58.200 0.004 0.000 0.939 252 S CB 0.382 63.584 63.200 0.003 0.000 0.832 252 S HN 0.586 nan 8.310 nan 0.000 0.486 253 K N 0.965 121.369 120.400 0.007 0.000 2.374 253 K HA 0.266 4.586 4.320 -0.000 0.000 0.196 253 K C -0.172 176.433 176.600 0.008 0.000 1.023 253 K CA 0.039 56.328 56.287 0.002 0.000 1.103 253 K CB 0.178 32.677 32.500 -0.002 0.000 0.848 253 K HN 0.281 nan 8.250 nan 0.000 0.528 254 L N 4.517 125.756 121.223 0.027 0.000 2.462 254 L HA 0.095 4.435 4.340 -0.000 0.000 0.272 254 L C -1.717 175.189 176.870 0.060 0.000 1.166 254 L CA -1.502 53.380 54.840 0.069 0.000 0.880 254 L CB -0.227 41.894 42.059 0.103 0.000 1.142 254 L HN -0.013 nan 8.230 nan 0.000 0.473 255 P HA 0.153 nan 4.420 nan 0.000 0.276 255 P C -0.719 176.598 177.300 0.028 0.000 1.244 255 P CA -0.411 62.681 63.100 -0.013 0.000 0.801 255 P CB 1.130 32.761 31.700 -0.114 0.000 1.006 256 T N 1.790 116.341 114.554 -0.004 0.000 2.797 256 T HA 0.399 4.749 4.350 -0.000 0.000 0.279 256 T C -0.151 174.554 174.700 0.009 0.000 0.991 256 T CA -0.075 62.067 62.100 0.070 0.000 0.979 256 T CB 0.035 68.956 68.868 0.089 0.000 0.943 256 T HN 0.108 nan 8.240 nan 0.000 0.444 257 F N 2.524 122.565 119.950 0.153 0.000 2.484 257 F HA 0.277 4.804 4.527 -0.000 0.000 0.360 257 F C 1.244 176.945 175.800 -0.165 0.000 1.101 257 F CA -0.255 57.709 58.000 -0.060 0.000 1.251 257 F CB 0.581 39.595 39.000 0.024 0.000 1.132 257 F HN 0.467 nan 8.300 nan 0.000 0.570 258 E N 3.643 123.729 120.200 -0.191 0.000 2.244 258 E HA 0.334 4.684 4.350 -0.000 0.000 0.260 258 E C -1.533 174.864 176.600 -0.338 0.000 0.884 258 E CA -0.577 55.735 56.400 -0.146 0.000 0.777 258 E CB 1.446 31.115 29.700 -0.051 0.000 1.197 258 E HN 0.276 nan 8.360 nan 0.000 0.416 259 F N 1.517 121.555 119.950 0.147 0.000 2.449 259 F HA 0.349 4.876 4.527 -0.000 0.000 0.342 259 F C 0.456 176.287 175.800 0.052 0.000 1.127 259 F CA -0.674 57.386 58.000 0.101 0.000 0.975 259 F CB 1.968 41.026 39.000 0.096 0.000 1.146 259 F HN 0.160 nan 8.300 nan 0.000 0.444 260 T N -0.801 113.870 114.554 0.194 0.000 2.876 260 T HA 0.799 5.149 4.350 -0.000 0.000 0.289 260 T C -0.293 174.451 174.700 0.074 0.000 1.014 260 T CA -0.737 61.388 62.100 0.041 0.000 0.986 260 T CB 1.773 70.625 68.868 -0.026 0.000 1.021 260 T HN 0.606 nan 8.240 nan 0.000 0.458 261 S N 1.286 116.996 115.700 0.018 0.000 2.823 261 S HA 0.532 5.002 4.470 -0.000 0.000 0.316 261 S C 0.561 175.168 174.600 0.012 0.000 1.116 261 S CA -0.895 57.333 58.200 0.048 0.000 0.911 261 S CB 1.313 64.570 63.200 0.095 0.000 1.276 261 S HN 0.608 nan 8.310 nan 0.000 0.565 262 E N 0.684 120.898 120.200 0.023 0.000 2.347 262 E HA 0.016 4.366 4.350 -0.000 0.000 0.196 262 E C 0.431 177.035 176.600 0.008 0.000 1.008 262 E CA 0.897 57.306 56.400 0.014 0.000 0.852 262 E CB -0.523 29.189 29.700 0.020 0.000 0.783 262 E HN 0.661 nan 8.360 nan 0.000 0.505 263 N N -0.476 118.233 118.700 0.014 0.000 2.197 263 N HA 0.201 4.941 4.740 -0.000 0.000 0.201 263 N C 0.225 175.721 175.510 -0.024 0.000 1.148 263 N CA 0.495 53.555 53.050 0.016 0.000 0.883 263 N CB 1.743 40.264 38.487 0.056 0.000 1.012 263 N HN 0.077 nan 8.380 nan 0.000 0.507 264 G N -0.355 108.381 108.800 -0.106 0.000 2.559 264 G HA2 0.481 4.441 3.960 -0.000 0.000 0.291 264 G HA3 0.481 4.441 3.960 -0.000 0.000 0.291 264 G C -1.900 172.671 174.900 -0.548 0.000 1.424 264 G CA -0.670 44.243 45.100 -0.312 0.000 0.786 264 G HN -0.018 nan 8.290 nan 0.000 0.485 265 K N -0.043 119.920 120.400 -0.728 0.000 2.471 265 K HA 0.635 4.955 4.320 -0.000 0.000 0.252 265 K C -1.842 174.344 176.600 -0.690 0.000 0.938 265 K CA -0.775 55.171 56.287 -0.569 0.000 0.796 265 K CB 1.572 33.930 32.500 -0.237 0.000 1.161 265 K HN 0.457 nan 8.250 nan 0.000 0.425 266 Y N 1.468 121.823 120.300 0.091 0.000 2.350 266 Y HA 0.311 4.861 4.550 -0.000 0.000 0.338 266 Y C 0.205 176.298 175.900 0.322 0.000 0.961 266 Y CA -0.834 57.331 58.100 0.109 0.000 1.100 266 Y CB 2.107 40.569 38.460 0.003 0.000 1.179 266 Y HN 0.569 nan 8.280 nan 0.000 0.454 267 T N 0.508 115.352 114.554 0.482 0.000 2.912 267 T HA 0.747 5.097 4.350 -0.000 0.000 0.288 267 T C -1.389 173.559 174.700 0.414 0.000 1.030 267 T CA -0.850 61.477 62.100 0.378 0.000 1.020 267 T CB 1.917 70.919 68.868 0.224 0.000 1.056 267 T HN 0.414 nan 8.240 nan 0.000 0.480 268 L N 2.065 123.552 121.223 0.439 0.000 2.427 268 L HA 0.548 4.888 4.340 -0.000 0.000 0.264 268 L C -0.705 176.450 176.870 0.475 0.000 0.989 268 L CA -0.429 54.671 54.840 0.434 0.000 0.865 268 L CB 1.202 43.638 42.059 0.628 0.000 1.209 268 L HN 0.721 nan 8.230 nan 0.000 0.430 269 E N 4.733 125.148 120.200 0.359 0.000 2.392 269 E HA 0.245 4.595 4.350 -0.000 0.000 0.259 269 E C -1.763 174.861 176.600 0.041 0.000 1.108 269 E CA -1.602 54.938 56.400 0.233 0.000 0.916 269 E CB 0.235 30.053 29.700 0.196 0.000 0.989 269 E HN 0.345 nan 8.360 nan 0.000 0.432 270 P HA -0.253 nan 4.420 nan 0.000 0.217 270 P C 0.825 177.749 177.300 -0.627 0.000 1.148 270 P CA 1.649 64.190 63.100 -0.932 0.000 0.834 270 P CB 0.112 31.544 31.700 -0.446 0.000 0.783 271 E N -1.454 118.569 120.200 -0.293 0.000 2.209 271 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 271 E C 1.136 177.562 176.600 -0.291 0.000 0.993 271 E CA 1.223 57.454 56.400 -0.281 0.000 0.819 271 E CB -1.044 28.474 29.700 -0.303 0.000 0.745 271 E HN 0.328 nan 8.360 nan 0.000 0.477 272 Y N -0.149 120.094 120.300 -0.095 0.000 2.490 272 Y HA -0.020 4.530 4.550 -0.000 0.000 0.285 272 Y C 1.423 177.405 175.900 0.136 0.000 1.117 272 Y CA 0.822 58.938 58.100 0.027 0.000 1.262 272 Y CB 0.097 38.604 38.460 0.077 0.000 1.043 272 Y HN 0.304 nan 8.280 nan 0.000 0.553 273 Y N -2.100 118.374 120.300 0.290 0.000 2.467 273 Y HA 0.495 5.045 4.550 -0.000 0.000 0.250 273 Y C -0.398 175.618 175.900 0.193 0.000 1.155 273 Y CA -1.198 57.061 58.100 0.266 0.000 1.249 273 Y CB -0.659 38.015 38.460 0.356 0.000 1.146 273 Y HN -0.192 nan 8.280 nan 0.000 0.524 274 L N 2.142 123.449 121.223 0.139 0.000 2.334 274 L HA 0.552 4.892 4.340 -0.000 0.000 0.275 274 L C -0.487 176.407 176.870 0.039 0.000 1.036 274 L CA -0.714 54.185 54.840 0.097 0.000 0.807 274 L CB 2.034 44.050 42.059 -0.071 0.000 1.231 274 L HN 0.140 nan 8.230 nan 0.000 0.438 275 Q N 1.869 121.693 119.800 0.040 0.000 2.263 275 Q HA 0.263 4.603 4.340 -0.000 0.000 0.262 275 Q C -1.222 174.788 176.000 0.016 0.000 0.984 275 Q CA -0.755 55.066 55.803 0.031 0.000 0.813 275 Q CB 1.688 30.475 28.738 0.081 0.000 1.299 275 Q HN 0.556 nan 8.270 nan 0.000 0.428 276 H N 3.970 123.074 119.070 0.056 0.000 3.001 276 H HA 0.059 4.615 4.556 -0.000 0.000 0.334 276 H C 0.573 175.935 175.328 0.057 0.000 1.034 276 H CA 0.981 57.063 56.048 0.057 0.000 1.420 276 H CB 0.616 30.399 29.762 0.036 0.000 1.405 276 H HN 0.571 nan 8.280 nan 0.000 0.593 277 I N 0.017 120.702 120.570 0.193 0.000 3.158 277 I HA 0.161 4.331 4.170 -0.000 0.000 0.344 277 I C 1.117 177.312 176.117 0.131 0.000 1.459 277 I CA -0.438 60.942 61.300 0.133 0.000 0.956 277 I CB 0.538 38.619 38.000 0.135 0.000 1.793 277 I HN 0.318 nan 8.210 nan 0.000 0.522 278 E N 2.179 122.463 120.200 0.141 0.000 2.130 278 E HA -0.262 4.088 4.350 -0.000 0.000 0.196 278 E C 1.396 178.035 176.600 0.065 0.000 0.998 278 E CA 2.101 58.559 56.400 0.096 0.000 0.806 278 E CB -0.000 29.726 29.700 0.043 0.000 0.738 278 E HN 0.583 nan 8.360 nan 0.000 0.459 279 D N -0.756 119.677 120.400 0.056 0.000 2.218 279 D HA -0.109 4.531 4.640 -0.000 0.000 0.204 279 D C 1.795 178.124 176.300 0.047 0.000 0.976 279 D CA 1.035 55.059 54.000 0.040 0.000 0.853 279 D CB 0.196 41.014 40.800 0.030 0.000 0.939 279 D HN 0.185 nan 8.370 nan 0.000 0.481 280 V N -0.182 119.771 119.914 0.065 0.000 2.426 280 V HA 0.180 4.300 4.120 -0.000 0.000 0.242 280 V C 1.283 177.425 176.094 0.079 0.000 1.036 280 V CA 1.204 63.551 62.300 0.077 0.000 1.044 280 V CB 0.214 32.103 31.823 0.111 0.000 0.688 280 V HN 0.207 nan 8.190 nan 0.000 0.462 281 G N -0.335 108.517 108.800 0.087 0.000 2.761 281 G HA2 0.527 4.487 3.960 -0.000 0.000 0.296 281 G HA3 0.527 4.487 3.960 -0.000 0.000 0.296 281 G C -3.446 171.504 174.900 0.084 0.000 1.416 281 G CA -1.002 44.145 45.100 0.079 0.000 1.105 281 G HN -0.027 nan 8.290 nan 0.000 0.565 282 P HA 0.268 nan 4.420 nan 0.000 0.265 282 P C 1.191 178.542 177.300 0.086 0.000 1.193 282 P CA 1.815 64.955 63.100 0.067 0.000 0.765 282 P CB 1.068 32.795 31.700 0.045 0.000 0.823 283 G N 1.903 110.772 108.800 0.115 0.000 2.189 283 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.267 283 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.267 283 G C -0.030 174.951 174.900 0.136 0.000 0.975 283 G CA -0.215 44.965 45.100 0.133 0.000 0.644 283 G HN 0.447 nan 8.290 nan 0.000 0.537 284 L N 0.151 121.460 121.223 0.142 0.000 2.312 284 L HA 0.607 4.947 4.340 -0.000 0.000 0.281 284 L C 0.432 177.377 176.870 0.125 0.000 1.070 284 L CA -0.832 54.084 54.840 0.126 0.000 0.805 284 L CB 1.508 43.646 42.059 0.131 0.000 1.174 284 L HN 0.212 nan 8.230 nan 0.000 0.434 285 c N 3.700 122.351 118.600 0.085 0.000 2.626 285 c HA 0.607 5.177 4.570 -0.000 0.000 0.310 285 c C 0.208 174.394 174.090 0.160 0.000 1.191 285 c CA -0.909 55.447 56.329 0.046 0.000 1.517 285 c CB 1.784 44.241 42.510 -0.089 0.000 2.102 285 c HN 0.841 nan 8.230 nan 0.000 0.479 286 M N 2.051 121.778 119.600 0.212 0.000 2.528 286 M HA 0.837 5.317 4.480 -0.000 0.000 0.318 286 M C -1.577 174.914 176.300 0.318 0.000 1.195 286 M CA -0.249 55.260 55.300 0.348 0.000 1.000 286 M CB 0.718 33.567 32.600 0.416 0.000 1.615 286 M HN 0.292 nan 8.290 nan 0.000 0.469 287 L N 2.673 124.128 121.223 0.387 0.000 2.295 287 L HA 0.370 4.710 4.340 -0.000 0.000 0.285 287 L C 0.027 177.146 176.870 0.416 0.000 1.035 287 L CA -0.022 55.056 54.840 0.397 0.000 0.806 287 L CB 1.090 43.350 42.059 0.335 0.000 1.214 287 L HN 0.697 nan 8.230 nan 0.000 0.426 288 N N 5.141 124.088 118.700 0.410 0.000 3.303 288 N HA 0.332 5.072 4.740 -0.000 0.000 0.304 288 N C -0.851 174.818 175.510 0.264 0.000 1.302 288 N CA 0.254 53.547 53.050 0.405 0.000 1.213 288 N CB 0.034 38.741 38.487 0.368 0.000 1.481 288 N HN 0.464 nan 8.380 nan 0.000 0.546 289 I N 1.188 121.857 120.570 0.166 0.000 2.656 289 I HA 0.474 4.644 4.170 -0.000 0.000 0.292 289 I C -0.311 175.806 176.117 0.000 0.000 1.144 289 I CA -0.967 60.370 61.300 0.062 0.000 1.038 289 I CB 2.252 40.281 38.000 0.048 0.000 1.244 289 I HN -0.011 nan 8.210 nan 0.000 0.420 290 I N 0.908 121.418 120.570 -0.100 0.000 2.994 290 I HA 0.841 5.011 4.170 -0.000 0.000 0.306 290 I C -0.267 175.837 176.117 -0.022 0.000 1.195 290 I CA -0.868 60.373 61.300 -0.098 0.000 1.001 290 I CB 2.278 39.983 38.000 -0.491 0.000 1.244 290 I HN 0.546 nan 8.210 nan 0.000 0.437 291 G N 3.392 112.212 108.800 0.034 0.000 2.338 291 G HA2 0.598 4.558 3.960 -0.000 0.000 0.298 291 G HA3 0.598 4.558 3.960 -0.000 0.000 0.298 291 G C -1.363 173.493 174.900 -0.075 0.000 1.140 291 G CA -0.345 44.754 45.100 -0.003 0.000 0.860 291 G HN 0.607 nan 8.290 nan 0.000 0.470 292 L N 2.056 123.213 121.223 -0.110 0.000 2.516 292 L HA 0.456 4.796 4.340 -0.000 0.000 0.267 292 L C -1.499 175.245 176.870 -0.210 0.000 0.957 292 L CA -0.758 53.973 54.840 -0.182 0.000 0.860 292 L CB 2.290 44.235 42.059 -0.190 0.000 1.265 292 L HN 0.405 nan 8.230 nan 0.000 0.403 293 D N 4.461 124.707 120.400 -0.257 0.000 2.168 293 D HA 0.446 5.086 4.640 -0.000 0.000 0.246 293 D C -0.786 175.308 176.300 -0.343 0.000 1.050 293 D CA 0.304 54.184 54.000 -0.200 0.000 0.857 293 D CB 1.528 42.253 40.800 -0.125 0.000 1.169 293 D HN 0.230 nan 8.370 nan 0.000 0.453 294 F N 0.627 120.513 119.950 -0.107 0.000 2.594 294 F HA 0.292 4.819 4.527 0.000 0.000 0.335 294 F C -1.172 174.582 175.800 -0.077 0.000 1.058 294 F CA -1.919 56.022 58.000 -0.098 0.000 0.981 294 F CB 0.919 39.844 39.000 -0.126 0.000 1.289 294 F HN 0.141 nan 8.300 nan 0.000 0.490 295 P HA -0.087 nan 4.420 nan 0.000 0.219 295 P C -0.590 176.742 177.300 0.053 0.000 1.146 295 P CA 1.201 64.342 63.100 0.067 0.000 0.808 295 P CB 0.146 31.883 31.700 0.061 0.000 0.779 296 V N -1.031 118.923 119.914 0.067 0.000 2.769 296 V HA 0.322 4.442 4.120 -0.000 0.000 0.312 296 V C -2.490 173.616 176.094 0.021 0.000 1.061 296 V CA -2.472 59.842 62.300 0.023 0.000 0.931 296 V CB 1.854 33.669 31.823 -0.012 0.000 1.010 296 V HN -0.210 nan 8.190 nan 0.000 0.433 297 P HA 0.141 nan 4.420 nan 0.000 0.258 297 P C -0.582 176.671 177.300 -0.079 0.000 1.187 297 P CA 0.784 63.862 63.100 -0.037 0.000 0.767 297 P CB 0.111 31.804 31.700 -0.012 0.000 0.770 298 T N 3.554 118.028 114.554 -0.133 0.000 2.909 298 T HA 0.581 4.931 4.350 -0.000 0.000 0.299 298 T C -0.868 173.643 174.700 -0.313 0.000 1.073 298 T CA -0.251 61.716 62.100 -0.222 0.000 0.999 298 T CB 0.836 69.377 68.868 -0.545 0.000 1.098 298 T HN -0.027 nan 8.240 nan 0.000 0.477 299 F N 1.450 121.275 119.950 -0.208 0.000 2.507 299 F HA 0.592 5.119 4.527 -0.000 0.000 0.325 299 F C 0.000 175.640 175.800 -0.267 0.000 1.116 299 F CA -0.986 56.893 58.000 -0.201 0.000 0.930 299 F CB 1.306 40.161 39.000 -0.242 0.000 1.146 299 F HN 0.313 nan 8.300 nan 0.000 0.447 300 I N 5.067 125.625 120.570 -0.019 0.000 2.307 300 I HA 0.222 4.392 4.170 -0.000 0.000 0.289 300 I C -0.564 175.475 176.117 -0.130 0.000 1.021 300 I CA -0.455 60.797 61.300 -0.079 0.000 1.224 300 I CB 0.987 38.994 38.000 0.012 0.000 1.376 300 I HN 0.391 nan 8.210 nan 0.000 0.470 301 L N 7.311 128.371 121.223 -0.272 0.000 2.375 301 L HA 0.301 4.641 4.340 -0.000 0.000 0.276 301 L C 1.087 177.871 176.870 -0.142 0.000 1.162 301 L CA -0.268 54.348 54.840 -0.373 0.000 0.991 301 L CB -0.189 41.322 42.059 -0.914 0.000 1.315 301 L HN 0.685 nan 8.230 nan 0.000 0.431 302 G N 0.572 109.355 108.800 -0.027 0.000 2.504 302 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.257 302 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.257 302 G C 0.756 175.700 174.900 0.073 0.000 1.451 302 G CA -0.190 44.924 45.100 0.022 0.000 1.059 302 G HN 0.565 nan 8.290 nan 0.000 0.550 303 D N 0.089 120.518 120.400 0.048 0.000 2.157 303 D HA -0.138 4.502 4.640 -0.000 0.000 0.191 303 D C 0.007 176.371 176.300 0.105 0.000 1.004 303 D CA 1.818 55.842 54.000 0.040 0.000 0.854 303 D CB -0.901 39.913 40.800 0.023 0.000 0.936 303 D HN 0.053 nan 8.370 nan 0.000 0.446 304 P HA -0.124 nan 4.420 nan 0.000 0.216 304 P C 1.471 178.894 177.300 0.206 0.000 1.153 304 P CA 0.969 64.208 63.100 0.231 0.000 0.858 304 P CB -0.318 31.562 31.700 0.301 0.000 0.789 305 F N -0.446 119.541 119.950 0.062 0.000 2.186 305 F HA -0.071 4.456 4.527 -0.000 0.000 0.299 305 F C 1.957 177.785 175.800 0.047 0.000 1.090 305 F CA 1.459 59.487 58.000 0.046 0.000 1.307 305 F CB -0.555 38.431 39.000 -0.025 0.000 1.019 305 F HN -0.233 nan 8.300 nan 0.000 0.489 306 M N -0.430 119.292 119.600 0.204 0.000 2.562 306 M HA -0.034 4.446 4.480 -0.000 0.000 0.257 306 M C 1.709 178.013 176.300 0.007 0.000 1.099 306 M CA 0.527 55.894 55.300 0.112 0.000 1.099 306 M CB -0.143 32.520 32.600 0.106 0.000 1.427 306 M HN -0.039 nan 8.290 nan 0.000 0.489 307 R N 0.459 120.957 120.500 -0.003 0.000 2.119 307 R HA 0.002 4.342 4.340 -0.000 0.000 0.222 307 R C 1.974 178.265 176.300 -0.015 0.000 1.088 307 R CA 0.995 57.108 56.100 0.021 0.000 0.984 307 R CB -0.327 30.053 30.300 0.133 0.000 0.884 307 R HN 0.411 nan 8.270 nan 0.000 0.447 308 K N -0.575 119.649 120.400 -0.295 0.000 2.166 308 K HA -0.003 4.317 4.320 -0.000 0.000 0.201 308 K C -0.299 175.891 176.600 -0.683 0.000 1.052 308 K CA 0.703 56.581 56.287 -0.682 0.000 0.969 308 K CB 0.345 31.901 32.500 -1.573 0.000 0.761 308 K HN -0.065 nan 8.250 nan 0.000 0.459 309 Y N 0.061 120.148 120.300 -0.355 0.000 2.335 309 Y HA 0.238 4.788 4.550 -0.000 0.000 0.338 309 Y C -0.333 175.568 175.900 0.002 0.000 0.977 309 Y CA -1.548 56.413 58.100 -0.232 0.000 1.114 309 Y CB 0.907 39.028 38.460 -0.566 0.000 1.182 309 Y HN -0.074 nan 8.280 nan 0.000 0.463 310 F N 3.795 123.834 119.950 0.148 0.000 2.471 310 F HA 0.439 4.966 4.527 -0.000 0.000 0.353 310 F C 0.254 176.063 175.800 0.016 0.000 1.113 310 F CA -0.453 57.639 58.000 0.152 0.000 1.262 310 F CB 0.561 39.695 39.000 0.223 0.000 1.146 310 F HN 0.512 nan 8.300 nan 0.000 0.578 311 T N 3.605 117.753 114.554 -0.678 0.000 2.861 311 T HA 0.706 5.056 4.350 -0.000 0.000 0.287 311 T C -1.129 172.958 174.700 -1.022 0.000 1.003 311 T CA -0.892 60.772 62.100 -0.727 0.000 0.977 311 T CB 1.261 69.904 68.868 -0.375 0.000 0.996 311 T HN 0.455 nan 8.240 nan 0.000 0.448 312 V N 3.117 122.393 119.914 -1.063 0.000 2.417 312 V HA 0.542 4.662 4.120 -0.000 0.000 0.291 312 V C -1.128 174.310 176.094 -1.093 0.000 1.024 312 V CA -0.843 60.939 62.300 -0.862 0.000 0.861 312 V CB 1.021 32.482 31.823 -0.604 0.000 0.985 312 V HN 0.890 nan 8.190 nan 0.000 0.436 313 F N 2.757 122.099 119.950 -1.014 0.000 2.325 313 F HA 0.407 4.934 4.527 -0.000 0.000 0.369 313 F C 0.284 175.500 175.800 -0.973 0.000 1.095 313 F CA -0.763 56.361 58.000 -1.459 0.000 1.082 313 F CB 1.023 38.282 39.000 -2.902 0.000 1.289 313 F HN 0.391 nan 8.300 nan 0.000 0.462 314 D N 2.529 122.811 120.400 -0.197 0.000 2.359 314 D HA 0.097 4.737 4.640 -0.000 0.000 0.230 314 D C 0.428 176.872 176.300 0.239 0.000 1.118 314 D CA -0.097 53.926 54.000 0.037 0.000 0.844 314 D CB 0.705 41.572 40.800 0.111 0.000 1.059 314 D HN 0.414 nan 8.370 nan 0.000 0.493 315 Y N 1.887 122.279 120.300 0.153 0.000 2.220 315 Y HA -0.104 4.446 4.550 -0.000 0.000 0.291 315 Y C 2.020 177.902 175.900 -0.030 0.000 1.129 315 Y CA 0.761 58.839 58.100 -0.038 0.000 1.161 315 Y CB 0.195 38.509 38.460 -0.243 0.000 0.997 315 Y HN 0.419 nan 8.280 nan 0.000 0.522 316 D N -0.300 120.214 120.400 0.191 0.000 2.144 316 D HA -0.153 4.487 4.640 -0.000 0.000 0.199 316 D C 0.939 177.356 176.300 0.195 0.000 0.984 316 D CA 1.228 55.321 54.000 0.154 0.000 0.834 316 D CB -0.256 40.608 40.800 0.107 0.000 0.955 316 D HN 0.402 nan 8.370 nan 0.000 0.465 317 N N 0.175 118.977 118.700 0.170 0.000 2.203 317 N HA -0.042 4.698 4.740 -0.000 0.000 0.207 317 N C -0.430 175.249 175.510 0.282 0.000 1.130 317 N CA -0.066 53.091 53.050 0.177 0.000 0.861 317 N CB 0.276 38.777 38.487 0.024 0.000 1.005 317 N HN 0.317 nan 8.380 nan 0.000 0.507 318 H N 0.488 119.715 119.070 0.261 0.000 2.506 318 H HA -0.146 4.410 4.556 -0.000 0.000 0.323 318 H C -0.081 175.343 175.328 0.159 0.000 1.076 318 H CA 0.985 57.160 56.048 0.212 0.000 1.108 318 H CB -1.489 28.284 29.762 0.018 0.000 1.569 318 H HN 0.372 nan 8.280 nan 0.000 0.399 319 S N -1.732 114.155 115.700 0.311 0.000 2.625 319 S HA 0.691 5.161 4.470 -0.000 0.000 0.271 319 S C -0.462 174.252 174.600 0.190 0.000 1.161 319 S CA -0.906 57.439 58.200 0.242 0.000 0.820 319 S CB 3.259 66.607 63.200 0.247 0.000 1.137 319 S HN 0.061 nan 8.310 nan 0.000 0.470 320 V N 1.197 121.119 119.914 0.013 0.000 2.407 320 V HA 0.725 4.845 4.120 -0.000 0.000 0.291 320 V C 0.732 176.558 176.094 -0.447 0.000 1.018 320 V CA -0.148 61.946 62.300 -0.342 0.000 0.842 320 V CB 1.256 32.830 31.823 -0.415 0.000 0.996 320 V HN 1.193 nan 8.190 nan 0.000 0.426 321 G N 5.199 113.566 108.800 -0.721 0.000 2.372 321 G HA2 0.708 4.668 3.960 -0.000 0.000 0.283 321 G HA3 0.708 4.668 3.960 -0.000 0.000 0.283 321 G C -0.758 173.698 174.900 -0.739 0.000 1.177 321 G CA -0.298 44.153 45.100 -1.082 0.000 0.842 321 G HN 0.604 nan 8.290 nan 0.000 0.503 322 I N 0.959 121.201 120.570 -0.547 0.000 2.647 322 I HA 0.708 4.878 4.170 -0.000 0.000 0.295 322 I C 0.020 176.066 176.117 -0.118 0.000 1.078 322 I CA -0.809 60.271 61.300 -0.367 0.000 1.048 322 I CB 2.369 40.042 38.000 -0.546 0.000 1.239 322 I HN 0.686 nan 8.210 nan 0.000 0.421 323 A N 4.444 127.310 122.820 0.078 0.000 2.605 323 A HA 0.611 4.931 4.320 -0.000 0.000 0.294 323 A C -1.527 176.323 177.584 0.444 0.000 1.062 323 A CA -0.614 51.593 52.037 0.284 0.000 0.682 323 A CB 1.331 20.512 19.000 0.302 0.000 1.278 323 A HN 0.589 nan 8.150 nan 0.000 0.410 324 L N 1.646 123.113 121.223 0.407 0.000 2.540 324 L HA 0.474 4.814 4.340 -0.000 0.000 0.276 324 L C 0.825 177.851 176.870 0.259 0.000 1.212 324 L CA 1.065 56.044 54.840 0.232 0.000 0.893 324 L CB 0.443 42.591 42.059 0.148 0.000 1.138 324 L HN 1.165 nan 8.230 nan 0.000 0.491 325 A N 5.453 128.399 122.820 0.210 0.000 2.371 325 A HA 0.325 4.645 4.320 -0.000 0.000 0.257 325 A C 0.043 177.786 177.584 0.265 0.000 1.089 325 A CA -0.551 51.692 52.037 0.343 0.000 0.794 325 A CB 0.120 19.361 19.000 0.402 0.000 1.029 325 A HN 0.737 nan 8.150 nan 0.000 0.488 326 K N 2.224 122.782 120.400 0.264 0.000 2.315 326 K HA 0.111 4.431 4.320 -0.000 0.000 0.291 326 K C -0.372 176.383 176.600 0.258 0.000 1.074 326 K CA 0.060 56.445 56.287 0.163 0.000 0.936 326 K CB 0.543 33.058 32.500 0.026 0.000 1.049 326 K HN 0.574 nan 8.250 nan 0.000 0.471 327 K N 3.499 124.015 120.400 0.193 0.000 2.436 327 K HA -0.021 4.299 4.320 -0.000 0.000 0.275 327 K C 0.121 176.812 176.600 0.152 0.000 0.999 327 K CA -0.002 56.403 56.287 0.196 0.000 0.980 327 K CB 0.225 32.796 32.500 0.119 0.000 0.919 327 K HN 0.661 nan 8.250 nan 0.000 0.484 328 N N 0.000 118.790 118.700 0.150 0.000 1.763 328 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 328 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 328 N CB 0.000 38.432 38.487 -0.092 0.000 1.341 328 N HN 0.000 nan 8.380 nan 0.000 0.667