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_D 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 0.000 174.564 174.600 -0.061 0.000 1.055 1 S CA 0.000 58.159 58.200 -0.068 0.000 1.107 1 S CB 0.000 63.158 63.200 -0.070 0.000 0.593 2 S N 0.837 116.515 115.700 -0.036 0.000 2.465 2 S HA -0.103 4.366 4.470 -0.002 0.000 0.241 2 S C 1.448 176.035 174.600 -0.021 0.000 1.000 2 S CA 1.879 60.064 58.200 -0.026 0.000 0.964 2 S CB -0.734 62.458 63.200 -0.014 0.000 0.763 2 S HN 0.760 nan 8.310 nan 0.000 0.512 3 N N 1.037 119.723 118.700 -0.024 0.000 2.325 3 N HA -0.000 4.739 4.740 -0.002 0.000 0.182 3 N C -0.563 174.920 175.510 -0.044 0.000 1.088 3 N CA 0.305 53.356 53.050 0.002 0.000 0.879 3 N CB 0.408 38.921 38.487 0.045 0.000 0.983 3 N HN 0.158 nan 8.380 nan 0.000 0.471 4 D N -0.114 120.195 120.400 -0.151 0.000 2.363 4 D HA 0.218 4.857 4.640 -0.002 0.000 0.258 4 D C -1.431 174.744 176.300 -0.208 0.000 1.259 4 D CA -0.606 53.214 54.000 -0.300 0.000 0.921 4 D CB -0.020 40.362 40.800 -0.696 0.000 1.201 4 D HN 0.375 nan 8.370 nan 0.000 0.524 5 N N 1.500 120.127 118.700 -0.121 0.000 2.761 5 N HA 0.571 5.309 4.740 -0.002 0.000 0.283 5 N C -0.972 174.505 175.510 -0.055 0.000 1.377 5 N CA -0.835 52.163 53.050 -0.088 0.000 0.791 5 N CB 0.925 39.380 38.487 -0.054 0.000 1.540 5 N HN 0.103 nan 8.380 nan 0.000 0.539 6 I N -0.083 120.463 120.570 -0.040 0.000 2.460 6 I HA 0.330 4.499 4.170 -0.002 0.000 0.298 6 I C -0.304 175.832 176.117 0.031 0.000 0.989 6 I CA -0.832 60.480 61.300 0.020 0.000 1.173 6 I CB 1.409 39.408 38.000 -0.001 0.000 1.338 6 I HN 0.363 nan 8.210 nan 0.000 0.456 7 E N 4.197 124.451 120.200 0.091 0.000 2.202 7 E HA 0.167 4.516 4.350 -0.002 0.000 0.272 7 E C 0.454 177.132 176.600 0.129 0.000 0.951 7 E CA -0.753 55.691 56.400 0.074 0.000 0.813 7 E CB 2.264 32.011 29.700 0.078 0.000 1.151 7 E HN 0.443 nan 8.360 nan 0.000 0.398 8 L N 3.519 124.789 121.223 0.078 0.000 2.129 8 L HA -0.169 4.170 4.340 -0.002 0.000 0.212 8 L C 1.963 178.942 176.870 0.183 0.000 1.087 8 L CA 1.584 56.496 54.840 0.121 0.000 0.757 8 L CB -0.514 41.597 42.059 0.086 0.000 0.896 8 L HN 0.499 nan 8.230 nan 0.000 0.434 9 V N -0.195 119.809 119.914 0.150 0.000 2.469 9 V HA -0.284 3.835 4.120 -0.002 0.000 0.251 9 V C 2.019 178.206 176.094 0.155 0.000 1.064 9 V CA 2.327 64.715 62.300 0.147 0.000 1.066 9 V CB -0.602 31.301 31.823 0.133 0.000 0.667 9 V HN 0.572 nan 8.190 nan 0.000 0.461 10 D N -0.451 120.064 120.400 0.192 0.000 2.263 10 D HA -0.110 4.529 4.640 -0.002 0.000 0.208 10 D C 0.892 177.208 176.300 0.025 0.000 0.971 10 D CA 1.275 55.359 54.000 0.140 0.000 0.867 10 D CB -0.079 40.862 40.800 0.236 0.000 0.929 10 D HN 0.579 nan 8.370 nan 0.000 0.492 11 F N 1.211 121.197 119.950 0.058 0.000 2.923 11 F HA 0.224 4.750 4.527 -0.002 0.000 0.314 11 F C 0.599 176.426 175.800 0.045 0.000 1.196 11 F CA -0.513 57.520 58.000 0.055 0.000 1.320 11 F CB 0.067 39.106 39.000 0.064 0.000 0.953 11 F HN -0.367 nan 8.300 nan 0.000 0.505 12 Q N 0.408 120.284 119.800 0.127 0.000 2.314 12 Q HA 0.125 4.464 4.340 -0.002 0.000 0.258 12 Q C -0.121 175.901 176.000 0.036 0.000 0.954 12 Q CA -0.203 55.649 55.803 0.081 0.000 0.890 12 Q CB 0.852 29.631 28.738 0.068 0.000 1.210 12 Q HN 0.074 nan 8.270 nan 0.000 0.410 13 N N 2.867 121.570 118.700 0.006 0.000 2.801 13 N HA 0.226 4.965 4.740 -0.002 0.000 0.235 13 N C -1.165 174.303 175.510 -0.070 0.000 1.069 13 N CA -0.205 52.830 53.050 -0.024 0.000 0.946 13 N CB 0.350 38.810 38.487 -0.046 0.000 1.212 13 N HN 0.460 nan 8.380 nan 0.000 0.509 14 I N 2.920 123.459 120.570 -0.052 0.000 2.505 14 I HA 0.093 4.261 4.170 -0.002 0.000 0.287 14 I C 0.303 176.305 176.117 -0.192 0.000 1.104 14 I CA 0.284 61.463 61.300 -0.203 0.000 1.387 14 I CB 0.380 38.241 38.000 -0.231 0.000 1.404 14 I HN 0.271 nan 8.210 nan 0.000 0.528 15 M N 7.284 126.707 119.600 -0.295 0.000 2.055 15 M HA 0.405 4.884 4.480 -0.002 0.000 0.347 15 M C -1.015 175.187 176.300 -0.163 0.000 1.123 15 M CA -0.332 54.894 55.300 -0.123 0.000 1.035 15 M CB 0.670 33.205 32.600 -0.109 0.000 1.484 15 M HN 0.286 nan 8.290 nan 0.000 0.428 16 F N 2.672 122.637 119.950 0.025 0.000 2.404 16 F HA 0.454 4.980 4.527 -0.002 0.000 0.339 16 F C -0.495 175.390 175.800 0.142 0.000 1.105 16 F CA -0.771 57.270 58.000 0.068 0.000 1.087 16 F CB 0.726 39.760 39.000 0.057 0.000 1.143 16 F HN 0.367 nan 8.300 nan 0.000 0.491 17 Y N 1.054 121.471 120.300 0.194 0.000 2.346 17 Y HA 0.570 5.119 4.550 -0.002 0.000 0.332 17 Y C 0.199 176.180 175.900 0.136 0.000 0.985 17 Y CA -1.469 56.712 58.100 0.134 0.000 1.112 17 Y CB 2.072 40.591 38.460 0.098 0.000 1.170 17 Y HN 0.651 nan 8.280 nan 0.000 0.447 18 G N 3.303 111.855 108.800 -0.414 0.000 3.453 18 G HA2 0.074 4.033 3.960 -0.002 0.000 0.263 18 G HA3 0.074 4.033 3.960 -0.002 0.000 0.263 18 G C -0.006 174.594 174.900 -0.501 0.000 1.060 18 G CA -0.129 44.748 45.100 -0.372 0.000 0.793 18 G HN 0.628 nan 8.290 nan 0.000 0.532 19 D N 0.952 120.805 120.400 -0.911 0.000 2.424 19 D HA 0.292 4.931 4.640 -0.002 0.000 0.220 19 D C 1.247 177.420 176.300 -0.213 0.000 1.150 19 D CA -0.025 53.682 54.000 -0.488 0.000 0.831 19 D CB 1.152 41.759 40.800 -0.321 0.000 0.981 19 D HN 0.288 nan 8.370 nan 0.000 0.500 20 A N 0.856 123.622 122.820 -0.090 0.000 2.322 20 A HA 0.448 4.767 4.320 -0.002 0.000 0.269 20 A C 0.282 178.019 177.584 0.254 0.000 1.094 20 A CA -0.163 52.044 52.037 0.282 0.000 0.807 20 A CB 0.921 20.295 19.000 0.624 0.000 1.047 20 A HN -0.000 nan 8.150 nan 0.000 0.487 21 E N -0.167 120.186 120.200 0.255 0.000 2.367 21 E HA 0.590 4.939 4.350 -0.002 0.000 0.273 21 E C -1.660 175.097 176.600 0.260 0.000 0.903 21 E CA -0.845 55.698 56.400 0.238 0.000 0.764 21 E CB 2.376 32.148 29.700 0.121 0.000 1.252 21 E HN 0.333 nan 8.360 nan 0.000 0.446 22 V N 0.913 121.032 119.914 0.342 0.000 2.709 22 V HA 0.814 4.933 4.120 -0.002 0.000 0.308 22 V C 0.107 176.388 176.094 0.312 0.000 1.062 22 V CA -0.144 62.278 62.300 0.204 0.000 0.901 22 V CB 1.492 33.279 31.823 -0.060 0.000 1.003 22 V HN 0.957 nan 8.190 nan 0.000 0.425 23 G N 3.555 112.525 108.800 0.283 0.000 2.675 23 G HA2 -0.069 3.890 3.960 -0.002 0.000 0.686 23 G HA3 -0.069 3.890 3.960 -0.002 0.000 0.686 23 G C 0.032 175.068 174.900 0.227 0.000 1.215 23 G CA -0.028 45.280 45.100 0.347 0.000 0.777 23 G HN 0.985 nan 8.290 nan 0.000 0.638 24 D N -0.781 119.742 120.400 0.205 0.000 2.363 24 D HA -0.080 4.559 4.640 -0.002 0.000 0.220 24 D C 1.308 177.678 176.300 0.117 0.000 0.994 24 D CA 1.038 55.126 54.000 0.146 0.000 0.890 24 D CB -0.447 40.434 40.800 0.134 0.000 0.906 24 D HN 0.805 nan 8.370 nan 0.000 0.530 25 N N 0.466 119.241 118.700 0.124 0.000 2.276 25 N HA -0.073 4.666 4.740 -0.002 0.000 0.212 25 N C -0.355 175.202 175.510 0.078 0.000 1.127 25 N CA -0.424 52.678 53.050 0.087 0.000 0.834 25 N CB -0.224 38.308 38.487 0.074 0.000 1.014 25 N HN 0.075 nan 8.380 nan 0.000 0.491 26 Q N -0.162 119.699 119.800 0.102 0.000 2.423 26 Q HA -0.287 4.052 4.340 -0.002 0.000 0.368 26 Q C -1.336 174.692 176.000 0.047 0.000 1.371 26 Q CA 0.676 56.531 55.803 0.087 0.000 1.106 26 Q CB -1.939 26.833 28.738 0.057 0.000 1.263 26 Q HN 0.614 nan 8.270 nan 0.000 0.325 27 Q N 2.669 122.521 119.800 0.087 0.000 2.296 27 Q HA 0.327 4.666 4.340 -0.002 0.000 0.262 27 Q C -1.966 173.858 176.000 -0.293 0.000 0.981 27 Q CA -1.764 54.002 55.803 -0.061 0.000 0.905 27 Q CB 0.813 29.606 28.738 0.092 0.000 1.186 27 Q HN 0.396 nan 8.270 nan 0.000 0.399 28 P HA 0.146 nan 4.420 nan 0.000 0.271 28 P C -1.072 175.561 177.300 -1.112 0.000 1.216 28 P CA 0.212 62.966 63.100 -0.577 0.000 0.776 28 P CB 0.565 31.991 31.700 -0.456 0.000 0.881 29 F N -0.898 118.832 119.950 -0.365 0.000 2.665 29 F HA 0.277 4.802 4.527 -0.002 0.000 0.308 29 F C 0.104 175.507 175.800 -0.661 0.000 1.112 29 F CA -0.410 57.241 58.000 -0.581 0.000 0.972 29 F CB 1.775 40.273 39.000 -0.836 0.000 1.295 29 F HN 0.042 nan 8.300 nan 0.000 0.440 30 T N 2.906 117.222 114.554 -0.397 0.000 2.758 30 T HA 0.643 4.991 4.350 -0.002 0.000 0.285 30 T C -1.102 173.418 174.700 -0.300 0.000 0.981 30 T CA -0.278 61.687 62.100 -0.226 0.000 0.965 30 T CB 0.193 69.061 68.868 0.001 0.000 0.927 30 T HN 0.199 nan 8.240 nan 0.000 0.448 31 F N 2.962 122.968 119.950 0.094 0.000 2.538 31 F HA 0.665 5.191 4.527 -0.002 0.000 0.325 31 F C 0.435 176.197 175.800 -0.064 0.000 1.066 31 F CA -1.618 56.381 58.000 -0.001 0.000 0.946 31 F CB 1.215 40.195 39.000 -0.034 0.000 1.199 31 F HN 0.432 nan 8.300 nan 0.000 0.473 32 I N 0.537 121.058 120.570 -0.082 0.000 2.648 32 I HA 0.625 4.794 4.170 -0.002 0.000 0.304 32 I C -1.230 174.747 176.117 -0.234 0.000 1.009 32 I CA -0.974 60.124 61.300 -0.337 0.000 1.114 32 I CB 1.824 39.332 38.000 -0.819 0.000 1.293 32 I HN 0.336 nan 8.210 nan 0.000 0.449 33 L N 3.377 124.473 121.223 -0.212 0.000 2.350 33 L HA 0.442 4.781 4.340 -0.002 0.000 0.275 33 L C -0.452 176.311 176.870 -0.178 0.000 1.099 33 L CA -0.110 54.625 54.840 -0.175 0.000 0.808 33 L CB 0.734 42.722 42.059 -0.118 0.000 1.149 33 L HN 0.640 nan 8.230 nan 0.000 0.442 34 D N 0.977 121.291 120.400 -0.143 0.000 2.476 34 D HA 0.087 4.726 4.640 -0.002 0.000 0.251 34 D C 0.757 177.035 176.300 -0.038 0.000 1.291 34 D CA -0.303 53.644 54.000 -0.087 0.000 0.939 34 D CB 1.754 42.520 40.800 -0.057 0.000 1.221 34 D HN 0.643 nan 8.370 nan 0.000 0.567 35 T N -0.041 114.509 114.554 -0.007 0.000 3.160 35 T HA 0.130 4.479 4.350 -0.002 0.000 0.257 35 T C 1.357 176.194 174.700 0.228 0.000 1.147 35 T CA 0.514 62.683 62.100 0.115 0.000 1.064 35 T CB 0.149 69.068 68.868 0.085 0.000 0.949 35 T HN 0.296 nan 8.240 nan 0.000 0.526 36 G N -0.055 108.811 108.800 0.110 0.000 3.277 36 G HA2 0.399 4.358 3.960 -0.002 0.000 0.243 36 G HA3 0.399 4.358 3.960 -0.002 0.000 0.243 36 G C 0.080 174.979 174.900 -0.000 0.000 1.107 36 G CA -0.172 44.965 45.100 0.062 0.000 0.771 36 G HN 0.560 nan 8.290 nan 0.000 0.544 37 S N -1.212 114.510 115.700 0.037 0.000 2.548 37 S HA 0.626 5.094 4.470 -0.002 0.000 0.286 37 S C 0.762 175.399 174.600 0.062 0.000 1.098 37 S CA 0.228 58.450 58.200 0.036 0.000 0.930 37 S CB 1.784 65.016 63.200 0.053 0.000 1.070 37 S HN 0.313 nan 8.310 nan 0.000 0.480 38 A N 3.605 126.468 122.820 0.071 0.000 2.147 38 A HA 0.335 4.654 4.320 -0.002 0.000 0.211 38 A C 0.553 178.205 177.584 0.114 0.000 1.160 38 A CA 0.262 52.348 52.037 0.082 0.000 0.781 38 A CB -0.501 18.548 19.000 0.082 0.000 0.842 38 A HN 0.779 nan 8.150 nan 0.000 0.475 39 N N -1.137 117.643 118.700 0.134 0.000 2.476 39 N HA 0.529 5.268 4.740 -0.002 0.000 0.276 39 N C -0.941 174.663 175.510 0.156 0.000 1.204 39 N CA -0.481 52.684 53.050 0.192 0.000 0.974 39 N CB 1.236 39.836 38.487 0.188 0.000 1.204 39 N HN 0.171 nan 8.380 nan 0.000 0.543 40 L N 1.976 123.326 121.223 0.211 0.000 2.319 40 L HA 0.508 4.847 4.340 -0.002 0.000 0.281 40 L C -1.416 175.557 176.870 0.172 0.000 1.005 40 L CA -0.628 54.250 54.840 0.064 0.000 0.828 40 L CB 0.295 42.375 42.059 0.035 0.000 1.227 40 L HN 0.589 nan 8.230 nan 0.000 0.415 41 W N 5.888 127.198 121.300 0.017 0.000 2.573 41 W HA 0.804 5.463 4.660 -0.002 0.000 0.326 41 W C -1.940 174.629 176.519 0.084 0.000 1.049 41 W CA -1.132 56.228 57.345 0.026 0.000 1.220 41 W CB 0.971 30.414 29.460 -0.028 0.000 1.373 41 W HN 0.318 nan 8.180 nan 0.000 0.507 42 V N 4.365 124.471 119.914 0.319 0.000 2.656 42 V HA 0.388 4.506 4.120 -0.002 0.000 0.307 42 V C -1.918 174.343 176.094 0.278 0.000 1.051 42 V CA -2.338 59.991 62.300 0.048 0.000 0.893 42 V CB 2.257 33.827 31.823 -0.422 0.000 0.999 42 V HN 0.345 nan 8.190 nan 0.000 0.426 43 P HA 0.142 nan 4.420 nan 0.000 0.276 43 P C -0.330 177.169 177.300 0.331 0.000 1.235 43 P CA 0.253 63.587 63.100 0.390 0.000 0.772 43 P CB 1.460 33.444 31.700 0.473 0.000 0.871 44 S N 2.116 117.983 115.700 0.279 0.000 2.646 44 S HA 0.104 4.573 4.470 -0.002 0.000 0.276 44 S C 1.255 175.985 174.600 0.217 0.000 1.222 44 S CA -0.761 57.605 58.200 0.277 0.000 1.014 44 S CB 0.880 64.221 63.200 0.235 0.000 0.991 44 S HN 0.305 nan 8.310 nan 0.000 0.533 45 V N 4.080 124.093 119.914 0.164 0.000 2.913 45 V HA 0.027 4.146 4.120 -0.002 0.000 0.260 45 V C 1.666 177.818 176.094 0.096 0.000 1.098 45 V CA 1.733 64.097 62.300 0.106 0.000 1.121 45 V CB -0.663 31.186 31.823 0.042 0.000 0.714 45 V HN 0.885 nan 8.190 nan 0.000 0.487 46 K N -0.594 119.881 120.400 0.125 0.000 2.525 46 K HA 0.078 4.397 4.320 -0.002 0.000 0.192 46 K C 0.771 177.443 176.600 0.120 0.000 1.029 46 K CA 0.417 56.777 56.287 0.122 0.000 1.029 46 K CB -0.138 32.464 32.500 0.170 0.000 0.814 46 K HN 0.524 nan 8.250 nan 0.000 0.503 47 c N 2.472 121.150 118.600 0.130 0.000 2.303 47 c HA 0.218 4.787 4.570 -0.002 0.000 0.341 47 c C 1.317 175.466 174.090 0.098 0.000 1.244 47 c CA -0.400 55.999 56.329 0.117 0.000 1.765 47 c CB -0.637 41.958 42.510 0.142 0.000 2.379 47 c HN 0.504 nan 8.230 nan 0.000 0.530 48 T N 1.219 115.817 114.554 0.074 0.000 3.252 48 T HA 0.205 4.554 4.350 -0.002 0.000 0.286 48 T C 0.482 175.210 174.700 0.046 0.000 1.013 48 T CA 0.122 62.255 62.100 0.055 0.000 0.914 48 T CB -0.521 68.373 68.868 0.043 0.000 1.131 48 T HN 0.831 nan 8.240 nan 0.000 0.529 49 T N -0.871 113.717 114.554 0.057 0.000 2.813 49 T HA 0.613 4.962 4.350 -0.002 0.000 0.297 49 T C 1.858 176.581 174.700 0.038 0.000 1.036 49 T CA -0.136 61.993 62.100 0.047 0.000 1.044 49 T CB 0.949 69.852 68.868 0.059 0.000 0.993 49 T HN 0.216 nan 8.240 nan 0.000 0.535 50 A N 1.388 124.222 122.820 0.023 0.000 1.940 50 A HA 0.098 4.417 4.320 -0.002 0.000 0.219 50 A C 2.483 180.067 177.584 -0.000 0.000 1.176 50 A CA 1.939 53.979 52.037 0.005 0.000 0.631 50 A CB -1.723 17.275 19.000 -0.003 0.000 0.814 50 A HN 1.108 nan 8.150 nan 0.000 0.446 51 G N -1.053 107.760 108.800 0.022 0.000 2.421 51 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.216 51 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.216 51 G C 1.599 176.518 174.900 0.032 0.000 1.171 51 G CA 1.271 46.382 45.100 0.018 0.000 0.775 51 G HN 0.517 nan 8.290 nan 0.000 0.543 52 c N 0.405 119.076 118.600 0.118 0.000 2.425 52 c HA 0.095 4.664 4.570 -0.002 0.000 0.277 52 c C 2.824 176.945 174.090 0.052 0.000 1.280 52 c CA 0.322 56.740 56.329 0.148 0.000 1.744 52 c CB -0.996 41.616 42.510 0.171 0.000 1.989 52 c HN 0.422 nan 8.230 nan 0.000 0.491 53 L N 1.040 122.273 121.223 0.018 0.000 2.450 53 L HA -0.096 4.243 4.340 -0.002 0.000 0.224 53 L C 2.409 179.239 176.870 -0.066 0.000 1.149 53 L CA 1.760 56.591 54.840 -0.016 0.000 0.816 53 L CB -0.789 41.261 42.059 -0.015 0.000 0.932 53 L HN 0.585 nan 8.230 nan 0.000 0.449 54 T N -4.863 109.635 114.554 -0.095 0.000 3.086 54 T HA 0.129 4.477 4.350 -0.002 0.000 0.250 54 T C 0.837 175.399 174.700 -0.229 0.000 1.074 54 T CA -0.307 61.699 62.100 -0.156 0.000 0.988 54 T CB 0.303 69.073 68.868 -0.163 0.000 0.988 54 T HN -0.059 nan 8.240 nan 0.000 0.530 55 K N 1.288 121.574 120.400 -0.189 0.000 2.245 55 K HA 0.429 4.748 4.320 -0.002 0.000 0.234 55 K C -0.917 175.556 176.600 -0.211 0.000 1.021 55 K CA -0.720 55.445 56.287 -0.203 0.000 0.898 55 K CB 0.667 33.136 32.500 -0.052 0.000 1.163 55 K HN 0.345 nan 8.250 nan 0.000 0.459 56 H N 0.313 119.385 119.070 0.002 0.000 2.620 56 H HA 0.319 4.874 4.556 -0.002 0.000 0.313 56 H C -0.247 175.195 175.328 0.190 0.000 1.075 56 H CA -0.136 55.891 56.048 -0.035 0.000 1.397 56 H CB 0.346 29.971 29.762 -0.228 0.000 1.446 56 H HN 0.109 nan 8.280 nan 0.000 0.493 57 L N 2.647 124.031 121.223 0.268 0.000 2.330 57 L HA 0.293 4.632 4.340 -0.002 0.000 0.271 57 L C -0.532 176.655 176.870 0.529 0.000 1.013 57 L CA -1.265 53.826 54.840 0.419 0.000 0.816 57 L CB 1.120 43.320 42.059 0.234 0.000 1.287 57 L HN 0.553 nan 8.230 nan 0.000 0.435 58 Y N 1.697 122.291 120.300 0.491 0.000 2.336 58 Y HA 0.214 4.763 4.550 -0.002 0.000 0.335 58 Y C -0.440 175.596 175.900 0.227 0.000 1.046 58 Y CA -0.605 57.766 58.100 0.452 0.000 1.198 58 Y CB 0.789 39.426 38.460 0.295 0.000 1.182 58 Y HN 0.423 nan 8.280 nan 0.000 0.502 59 D N 3.964 124.121 120.400 -0.404 0.000 2.461 59 D HA 0.105 4.744 4.640 -0.002 0.000 0.240 59 D C 0.616 176.457 176.300 -0.764 0.000 1.094 59 D CA 0.008 53.739 54.000 -0.449 0.000 0.868 59 D CB 1.100 41.797 40.800 -0.173 0.000 1.062 59 D HN 0.683 nan 8.370 nan 0.000 0.530 60 S N 1.560 116.655 115.700 -1.008 0.000 2.474 60 S HA -0.171 4.298 4.470 -0.002 0.000 0.235 60 S C 1.716 176.048 174.600 -0.446 0.000 0.997 60 S CA 1.068 58.703 58.200 -0.942 0.000 0.949 60 S CB -0.246 62.080 63.200 -1.456 0.000 0.766 60 S HN 0.351 nan 8.310 nan 0.000 0.517 61 S N 1.196 116.732 115.700 -0.274 0.000 2.522 61 S HA 0.158 4.627 4.470 -0.002 0.000 0.227 61 S C 1.250 175.828 174.600 -0.036 0.000 0.986 61 S CA 0.022 58.167 58.200 -0.091 0.000 0.929 61 S CB -0.366 62.798 63.200 -0.060 0.000 0.769 61 S HN 0.616 nan 8.310 nan 0.000 0.529 62 K N 1.155 121.518 120.400 -0.061 0.000 2.399 62 K HA 0.279 4.597 4.320 -0.002 0.000 0.204 62 K C -0.086 176.543 176.600 0.048 0.000 1.023 62 K CA -0.065 56.220 56.287 -0.004 0.000 1.127 62 K CB 0.708 33.198 32.500 -0.017 0.000 0.856 62 K HN 0.248 nan 8.250 nan 0.000 0.514 63 S N 0.668 116.418 115.700 0.083 0.000 2.707 63 S HA 0.270 4.739 4.470 -0.002 0.000 0.312 63 S C 0.613 175.341 174.600 0.214 0.000 1.116 63 S CA -0.777 57.528 58.200 0.175 0.000 1.078 63 S CB 0.808 64.175 63.200 0.279 0.000 0.997 63 S HN 0.176 nan 8.310 nan 0.000 0.477 64 R N 1.747 122.347 120.500 0.166 0.000 2.152 64 R HA -0.051 4.288 4.340 -0.002 0.000 0.232 64 R C 1.759 178.161 176.300 0.170 0.000 1.117 64 R CA 1.783 57.974 56.100 0.151 0.000 0.981 64 R CB -0.489 29.876 30.300 0.107 0.000 0.870 64 R HN 0.786 nan 8.270 nan 0.000 0.451 65 T N -2.583 112.090 114.554 0.198 0.000 3.148 65 T HA -0.056 4.293 4.350 -0.002 0.000 0.253 65 T C 0.381 175.230 174.700 0.248 0.000 1.134 65 T CA -0.265 61.949 62.100 0.190 0.000 1.051 65 T CB -0.290 68.685 68.868 0.179 0.000 0.959 65 T HN 0.140 nan 8.240 nan 0.000 0.525 66 Y N 3.144 123.556 120.300 0.187 0.000 2.620 66 Y HA 0.291 4.840 4.550 -0.002 0.000 0.330 66 Y C -0.189 175.801 175.900 0.150 0.000 1.186 66 Y CA -1.065 57.169 58.100 0.224 0.000 1.467 66 Y CB 0.182 38.794 38.460 0.254 0.000 1.262 66 Y HN 0.241 nan 8.280 nan 0.000 0.550 67 E N 6.470 126.426 120.200 -0.407 0.000 2.185 67 E HA 0.240 4.589 4.350 -0.002 0.000 0.261 67 E C -0.875 175.332 176.600 -0.654 0.000 0.879 67 E CA -0.959 55.166 56.400 -0.458 0.000 0.756 67 E CB 1.336 30.934 29.700 -0.170 0.000 1.152 67 E HN 0.593 nan 8.360 nan 0.000 0.416 68 K N 1.845 121.816 120.400 -0.714 0.000 2.319 68 K HA 0.020 4.339 4.320 -0.002 0.000 0.265 68 K C 0.280 176.813 176.600 -0.111 0.000 1.000 68 K CA 0.174 56.250 56.287 -0.350 0.000 0.943 68 K CB 0.867 33.277 32.500 -0.150 0.000 0.950 68 K HN 0.512 nan 8.250 nan 0.000 0.485 69 D N -0.320 120.103 120.400 0.039 0.000 3.118 69 D HA 0.058 4.696 4.640 -0.002 0.000 0.222 69 D C 1.021 177.387 176.300 0.110 0.000 1.470 69 D CA 1.148 55.181 54.000 0.054 0.000 1.347 69 D CB 0.541 41.391 40.800 0.083 0.000 1.221 69 D HN 0.689 nan 8.370 nan 0.000 0.326 70 G N 0.599 109.548 108.800 0.248 0.000 2.225 70 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.254 70 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.254 70 G C 0.418 175.440 174.900 0.204 0.000 0.988 70 G CA 0.717 45.921 45.100 0.173 0.000 0.625 70 G HN 0.451 nan 8.290 nan 0.000 0.527 71 T N 2.932 117.630 114.554 0.240 0.000 2.831 71 T HA 0.341 4.690 4.350 -0.002 0.000 0.291 71 T C 0.825 175.713 174.700 0.314 0.000 0.981 71 T CA 0.592 62.834 62.100 0.236 0.000 1.174 71 T CB 0.586 69.588 68.868 0.223 0.000 0.929 71 T HN 0.470 nan 8.240 nan 0.000 0.532 72 K N 2.086 122.607 120.400 0.202 0.000 2.258 72 K HA 0.440 4.759 4.320 -0.002 0.000 0.264 72 K C -0.521 176.154 176.600 0.125 0.000 1.007 72 K CA -0.529 55.859 56.287 0.167 0.000 0.941 72 K CB 0.705 33.265 32.500 0.100 0.000 0.966 72 K HN 0.264 nan 8.250 nan 0.000 0.480 73 V N 2.322 122.260 119.914 0.040 0.000 2.569 73 V HA 0.088 4.207 4.120 -0.002 0.000 0.301 73 V C -0.124 175.935 176.094 -0.059 0.000 1.044 73 V CA -0.612 61.670 62.300 -0.029 0.000 0.874 73 V CB 1.480 33.190 31.823 -0.188 0.000 1.002 73 V HN 0.820 nan 8.190 nan 0.000 0.424 74 E N 2.834 123.010 120.200 -0.041 0.000 2.465 74 E HA 0.177 4.526 4.350 -0.002 0.000 0.195 74 E C 0.366 176.914 176.600 -0.086 0.000 1.028 74 E CA -0.319 56.048 56.400 -0.056 0.000 0.899 74 E CB 0.791 30.476 29.700 -0.025 0.000 1.032 74 E HN 0.631 nan 8.360 nan 0.000 0.468 80 L N 1.822 123.147 121.223 0.169 0.000 2.319 80 L HA 0.389 4.728 4.340 -0.002 0.000 0.280 80 L C -0.151 176.785 176.870 0.111 0.000 1.099 80 L CA 0.575 55.476 54.840 0.103 0.000 0.828 80 L CB 0.645 42.737 42.059 0.055 0.000 1.150 80 L HN 0.620 nan 8.230 nan 0.000 0.442 81 T N 4.590 119.218 114.554 0.123 0.000 2.912 81 T HA 0.700 5.049 4.350 -0.002 0.000 0.326 81 T C -1.358 173.437 174.700 0.159 0.000 1.080 81 T CA -0.334 61.865 62.100 0.166 0.000 1.000 81 T CB 0.230 69.248 68.868 0.250 0.000 1.008 81 T HN 0.528 nan 8.240 nan 0.000 0.473 82 V N 2.202 121.947 119.914 -0.282 0.000 2.565 82 V HA 0.072 4.191 4.120 -0.002 0.000 0.337 82 V C -0.513 175.382 176.094 -0.331 0.000 1.654 82 V CA -0.901 61.133 62.300 -0.444 0.000 1.372 82 V CB 0.389 31.693 31.823 -0.866 0.000 1.853 82 V HN 0.792 nan 8.190 nan 0.000 0.512 83 S N 2.593 118.148 115.700 -0.240 0.000 2.500 83 S HA 0.992 5.461 4.470 -0.002 0.000 0.301 83 S C 0.141 174.674 174.600 -0.111 0.000 1.092 83 S CA 0.721 58.834 58.200 -0.145 0.000 1.030 83 S CB 1.931 65.090 63.200 -0.070 0.000 1.031 83 S HN 2.115 nan 8.310 nan 0.000 0.483 84 G N 2.461 111.212 108.800 -0.082 0.000 2.529 84 G HA2 0.645 4.604 3.960 -0.002 0.000 0.238 84 G HA3 0.645 4.604 3.960 -0.002 0.000 0.238 84 G C -1.711 173.235 174.900 0.077 0.000 1.207 84 G CA -0.254 44.829 45.100 -0.028 0.000 0.928 84 G HN 1.190 nan 8.290 nan 0.000 0.495 85 F N -1.865 118.018 119.950 -0.110 0.000 2.654 85 F HA 0.804 5.330 4.527 -0.002 0.000 0.308 85 F C -1.299 174.403 175.800 -0.164 0.000 1.108 85 F CA -2.083 55.863 58.000 -0.089 0.000 0.957 85 F CB 0.825 39.833 39.000 0.012 0.000 1.309 85 F HN 0.390 nan 8.300 nan 0.000 0.446 86 F N 1.471 121.436 119.950 0.025 0.000 2.471 86 F HA 0.555 5.080 4.527 -0.002 0.000 0.353 86 F C 0.611 176.337 175.800 -0.124 0.000 1.113 86 F CA 0.603 58.517 58.000 -0.142 0.000 1.262 86 F CB 1.167 40.099 39.000 -0.114 0.000 1.146 86 F HN 0.576 nan 8.300 nan 0.000 0.578 87 S N 2.046 117.591 115.700 -0.258 0.000 2.546 87 S HA 0.458 4.927 4.470 -0.002 0.000 0.274 87 S C -1.139 173.126 174.600 -0.558 0.000 1.121 87 S CA -1.113 56.931 58.200 -0.261 0.000 0.887 87 S CB 2.224 65.295 63.200 -0.215 0.000 1.094 87 S HN 0.524 nan 8.310 nan 0.000 0.474 88 K N 1.502 121.783 120.400 -0.198 0.000 2.270 88 K HA 0.658 4.977 4.320 -0.002 0.000 0.255 88 K C -1.720 174.995 176.600 0.192 0.000 0.936 88 K CA -0.395 55.844 56.287 -0.080 0.000 0.809 88 K CB 1.198 33.657 32.500 -0.068 0.000 1.131 88 K HN 0.648 nan 8.250 nan 0.000 0.427 89 D N 2.375 122.998 120.400 0.372 0.000 2.725 89 D HA 0.134 4.773 4.640 -0.002 0.000 0.292 89 D C -1.712 174.785 176.300 0.328 0.000 1.288 89 D CA -0.620 53.633 54.000 0.421 0.000 0.784 89 D CB 1.079 42.238 40.800 0.599 0.000 1.308 89 D HN 0.398 nan 8.370 nan 0.000 0.429 90 L N 1.562 122.939 121.223 0.257 0.000 2.433 90 L HA 0.349 4.688 4.340 -0.002 0.000 0.275 90 L C -0.829 176.127 176.870 0.143 0.000 1.128 90 L CA 0.204 55.154 54.840 0.183 0.000 0.875 90 L CB 0.355 42.509 42.059 0.159 0.000 1.171 90 L HN 0.157 nan 8.230 nan 0.000 0.463 91 V N 4.613 124.593 119.914 0.110 0.000 2.459 91 V HA 0.534 4.653 4.120 -0.002 0.000 0.295 91 V C 0.094 176.205 176.094 0.028 0.000 1.029 91 V CA -0.507 61.811 62.300 0.030 0.000 0.874 91 V CB 1.855 33.661 31.823 -0.027 0.000 0.985 91 V HN 0.833 nan 8.190 nan 0.000 0.438 92 T N 4.247 118.831 114.554 0.050 0.000 2.824 92 T HA 0.629 4.977 4.350 -0.002 0.000 0.282 92 T C -0.660 174.092 174.700 0.087 0.000 0.993 92 T CA -0.422 61.715 62.100 0.061 0.000 0.967 92 T CB 1.649 70.566 68.868 0.082 0.000 0.960 92 T HN 0.338 nan 8.240 nan 0.000 0.441 93 V N 3.261 123.213 119.914 0.064 0.000 2.419 93 V HA 0.689 4.808 4.120 -0.002 0.000 0.287 93 V C 0.929 177.078 176.094 0.091 0.000 1.017 93 V CA 0.077 62.442 62.300 0.107 0.000 0.844 93 V CB 0.601 32.404 31.823 -0.033 0.000 1.011 93 V HN 1.260 nan 8.190 nan 0.000 0.429 94 G N 5.317 114.222 108.800 0.175 0.000 2.591 94 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.298 94 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.298 94 G C 0.714 175.664 174.900 0.084 0.000 1.195 94 G CA 0.656 45.835 45.100 0.131 0.000 0.989 94 G HN 1.033 nan 8.290 nan 0.000 0.551 95 N N 1.060 119.797 118.700 0.060 0.000 2.322 95 N HA 0.163 4.902 4.740 -0.002 0.000 0.194 95 N C 0.634 176.166 175.510 0.037 0.000 1.126 95 N CA 0.231 53.309 53.050 0.047 0.000 0.845 95 N CB 0.142 38.653 38.487 0.040 0.000 0.976 95 N HN 0.601 nan 8.380 nan 0.000 0.475 96 L N 0.552 121.793 121.223 0.030 0.000 2.295 96 L HA 0.416 4.755 4.340 -0.002 0.000 0.285 96 L C -0.004 176.876 176.870 0.017 0.000 1.035 96 L CA -0.588 54.261 54.840 0.015 0.000 0.806 96 L CB 1.655 43.709 42.059 -0.009 0.000 1.214 96 L HN -0.003 nan 8.230 nan 0.000 0.426 97 S N 4.729 120.442 115.700 0.021 0.000 2.546 97 S HA 0.838 5.306 4.470 -0.002 0.000 0.272 97 S C -1.153 173.470 174.600 0.037 0.000 1.140 97 S CA -0.610 57.610 58.200 0.033 0.000 0.920 97 S CB 1.256 64.485 63.200 0.049 0.000 1.083 97 S HN 0.580 nan 8.310 nan 0.000 0.476 98 L N 1.658 122.912 121.223 0.050 0.000 2.612 98 L HA 0.775 5.113 4.340 -0.002 0.000 0.256 98 L C -3.071 173.874 176.870 0.124 0.000 0.949 98 L CA -2.069 52.814 54.840 0.072 0.000 0.867 98 L CB 2.429 44.521 42.059 0.054 0.000 1.417 98 L HN 0.388 nan 8.230 nan 0.000 0.414 99 P HA 0.159 nan 4.420 nan 0.000 0.271 99 P C -1.833 175.601 177.300 0.223 0.000 1.226 99 P CA 0.453 63.649 63.100 0.161 0.000 0.765 99 P CB 0.552 32.318 31.700 0.110 0.000 0.835 100 Y N 2.670 123.040 120.300 0.116 0.000 2.524 100 Y HA 0.366 4.915 4.550 -0.002 0.000 0.347 100 Y C -0.334 175.679 175.900 0.188 0.000 1.005 100 Y CA -1.191 56.977 58.100 0.114 0.000 1.025 100 Y CB 2.388 40.897 38.460 0.082 0.000 1.275 100 Y HN 0.172 nan 8.280 nan 0.000 0.460 101 K N 6.468 126.476 120.400 -0.654 0.000 2.263 101 K HA 0.305 4.624 4.320 -0.002 0.000 0.282 101 K C -1.327 175.035 176.600 -0.397 0.000 1.089 101 K CA -0.317 55.706 56.287 -0.440 0.000 0.907 101 K CB 0.338 32.630 32.500 -0.346 0.000 1.148 101 K HN 0.489 nan 8.250 nan 0.000 0.470 102 F N 0.894 120.762 119.950 -0.137 0.000 2.585 102 F HA 0.614 5.140 4.527 -0.002 0.000 0.350 102 F C -0.085 175.623 175.800 -0.154 0.000 1.074 102 F CA -1.615 56.343 58.000 -0.069 0.000 1.032 102 F CB 0.429 39.395 39.000 -0.057 0.000 1.330 102 F HN 0.122 nan 8.300 nan 0.000 0.495 103 I N 1.235 121.759 120.570 -0.077 0.000 2.304 103 I HA 0.210 4.378 4.170 -0.002 0.000 0.291 103 I C -0.310 175.736 176.117 -0.119 0.000 1.018 103 I CA -0.375 60.687 61.300 -0.396 0.000 1.260 103 I CB 1.206 38.971 38.000 -0.392 0.000 1.390 103 I HN 0.680 nan 8.210 nan 0.000 0.475 104 E N 6.162 126.111 120.200 -0.419 0.000 2.152 104 E HA 0.307 4.656 4.350 -0.002 0.000 0.285 104 E C -1.125 175.261 176.600 -0.357 0.000 1.043 104 E CA -0.535 55.677 56.400 -0.314 0.000 0.839 104 E CB 1.200 30.494 29.700 -0.678 0.000 1.069 104 E HN 0.343 nan 8.360 nan 0.000 0.399 105 V N 7.219 127.108 119.914 -0.040 0.000 2.407 105 V HA 0.132 4.251 4.120 -0.002 0.000 0.278 105 V C 1.060 177.175 176.094 0.036 0.000 1.037 105 V CA -0.137 62.132 62.300 -0.052 0.000 0.900 105 V CB 1.108 32.888 31.823 -0.072 0.000 0.983 105 V HN 0.705 nan 8.190 nan 0.000 0.459 106 I N -0.250 120.347 120.570 0.045 0.000 4.181 106 I HA 0.506 4.675 4.170 -0.002 0.000 0.331 106 I C 0.136 176.288 176.117 0.058 0.000 1.312 106 I CA 0.262 61.628 61.300 0.109 0.000 1.146 106 I CB 0.775 38.892 38.000 0.195 0.000 1.074 106 I HN 0.573 nan 8.210 nan 0.000 0.402 107 D N 1.369 121.767 120.400 -0.003 0.000 2.736 107 D HA 0.281 4.920 4.640 -0.002 0.000 0.243 107 D C 0.268 176.517 176.300 -0.085 0.000 1.304 107 D CA -0.123 53.866 54.000 -0.019 0.000 0.934 107 D CB 1.833 42.628 40.800 -0.007 0.000 1.382 107 D HN 0.188 nan 8.370 nan 0.000 0.571 108 T N 0.232 114.748 114.554 -0.062 0.000 3.111 108 T HA 0.155 4.503 4.350 -0.002 0.000 0.284 108 T C 1.067 175.778 174.700 0.018 0.000 0.983 108 T CA -0.252 61.794 62.100 -0.091 0.000 0.900 108 T CB -0.247 68.484 68.868 -0.229 0.000 1.132 108 T HN 0.151 nan 8.240 nan 0.000 0.531 109 N N 2.521 121.236 118.700 0.025 0.000 2.091 109 N HA -0.019 4.719 4.740 -0.002 0.000 0.193 109 N C 1.702 177.251 175.510 0.066 0.000 1.021 109 N CA 1.607 54.683 53.050 0.044 0.000 0.862 109 N CB -0.634 37.872 38.487 0.031 0.000 1.018 109 N HN 0.627 nan 8.380 nan 0.000 0.429 110 G N -2.158 106.679 108.800 0.062 0.000 3.352 110 G HA2 0.111 4.070 3.960 -0.002 0.000 0.236 110 G HA3 0.111 4.070 3.960 -0.002 0.000 0.236 110 G C 0.009 175.028 174.900 0.198 0.000 1.324 110 G CA -0.055 45.095 45.100 0.083 0.000 1.404 110 G HN 0.369 nan 8.290 nan 0.000 0.542 111 F N -1.694 118.253 119.950 -0.005 0.000 3.340 111 F HA 0.091 4.617 4.527 -0.002 0.000 0.400 111 F C 1.314 177.173 175.800 0.098 0.000 1.095 111 F CA 0.056 58.075 58.000 0.032 0.000 0.705 111 F CB -0.458 38.525 39.000 -0.029 0.000 1.825 111 F HN 0.228 nan 8.300 nan 0.000 0.463 112 E N 1.602 121.819 120.200 0.029 0.000 2.086 112 E HA -0.203 4.146 4.350 -0.002 0.000 0.200 112 E C -1.001 175.567 176.600 -0.053 0.000 1.012 112 E CA 2.435 58.844 56.400 0.014 0.000 0.812 112 E CB -0.729 29.001 29.700 0.049 0.000 0.743 112 E HN 0.347 nan 8.360 nan 0.000 0.453 113 P HA -0.159 nan 4.420 nan 0.000 0.213 113 P C 1.312 178.556 177.300 -0.092 0.000 1.170 113 P CA 2.249 65.324 63.100 -0.041 0.000 0.902 113 P CB -0.117 31.585 31.700 0.004 0.000 0.789 114 T N -1.711 112.753 114.554 -0.150 0.000 2.701 114 T HA -0.203 4.146 4.350 -0.002 0.000 0.263 114 T C 1.638 176.153 174.700 -0.308 0.000 1.040 114 T CA 1.253 63.247 62.100 -0.178 0.000 1.147 114 T CB -1.245 67.549 68.868 -0.123 0.000 0.865 114 T HN 0.016 nan 8.240 nan 0.000 0.426 115 Y N 2.307 122.099 120.300 -0.847 0.000 2.040 115 Y HA -0.256 4.293 4.550 -0.002 0.000 0.275 115 Y C 2.681 178.341 175.900 -0.400 0.000 1.171 115 Y CA 1.761 59.427 58.100 -0.724 0.000 1.123 115 Y CB -1.113 36.960 38.460 -0.645 0.000 0.963 115 Y HN 0.157 nan 8.280 nan 0.000 0.493 116 T N 0.491 114.877 114.554 -0.281 0.000 2.803 116 T HA -0.189 4.160 4.350 -0.002 0.000 0.269 116 T C 2.055 176.613 174.700 -0.235 0.000 1.052 116 T CA 1.406 63.338 62.100 -0.281 0.000 1.136 116 T CB -0.719 68.067 68.868 -0.135 0.000 0.864 116 T HN 0.493 nan 8.240 nan 0.000 0.467 117 A N 1.709 124.428 122.820 -0.168 0.000 1.929 117 A HA 0.116 4.435 4.320 -0.002 0.000 0.216 117 A C 1.752 179.289 177.584 -0.079 0.000 1.176 117 A CA 0.861 52.840 52.037 -0.097 0.000 0.628 117 A CB -0.570 18.404 19.000 -0.044 0.000 0.816 117 A HN 0.579 nan 8.150 nan 0.000 0.444 118 S N -0.382 115.256 115.700 -0.104 0.000 2.606 118 S HA 0.284 4.752 4.470 -0.002 0.000 0.257 118 S C 0.616 175.174 174.600 -0.069 0.000 1.327 118 S CA 0.462 58.673 58.200 0.018 0.000 0.984 118 S CB 0.539 63.801 63.200 0.103 0.000 0.941 118 S HN 0.712 nan 8.310 nan 0.000 0.576 119 T N -1.410 113.256 114.554 0.187 0.000 3.293 119 T HA 0.458 4.807 4.350 -0.002 0.000 0.276 119 T C -0.265 174.607 174.700 0.287 0.000 1.003 119 T CA -0.766 61.410 62.100 0.126 0.000 0.916 119 T CB -1.253 67.655 68.868 0.066 0.000 1.134 119 T HN 0.633 nan 8.240 nan 0.000 0.530 120 F N -1.033 119.009 119.950 0.153 0.000 2.618 120 F HA 0.816 5.341 4.527 -0.002 0.000 0.332 120 F C 0.010 175.828 175.800 0.031 0.000 1.061 120 F CA -1.499 56.574 58.000 0.122 0.000 0.974 120 F CB 1.043 40.099 39.000 0.094 0.000 1.310 120 F HN -0.229 nan 8.300 nan 0.000 0.491 121 D N 0.030 120.512 120.400 0.136 0.000 2.615 121 D HA 0.265 4.903 4.640 -0.002 0.000 0.259 121 D C 0.669 177.004 176.300 0.059 0.000 0.999 121 D CA 0.806 54.860 54.000 0.090 0.000 0.938 121 D CB 0.767 41.653 40.800 0.144 0.000 1.121 121 D HN 0.746 nan 8.370 nan 0.000 0.487 122 G N 0.005 108.725 108.800 -0.133 0.000 3.015 122 G HA2 0.682 4.641 3.960 -0.002 0.000 0.281 122 G HA3 0.682 4.641 3.960 -0.002 0.000 0.281 122 G C -1.284 173.464 174.900 -0.253 0.000 1.386 122 G CA -0.550 44.257 45.100 -0.489 0.000 0.959 122 G HN -0.013 nan 8.290 nan 0.000 0.522 123 I N 0.346 120.513 120.570 -0.672 0.000 2.498 123 I HA 0.382 4.551 4.170 -0.002 0.000 0.290 123 I C -0.955 174.984 176.117 -0.295 0.000 1.032 123 I CA -0.596 60.462 61.300 -0.405 0.000 1.073 123 I CB 2.321 40.095 38.000 -0.377 0.000 1.251 123 I HN 0.249 nan 8.210 nan 0.000 0.426 124 L N 5.557 126.627 121.223 -0.255 0.000 2.287 124 L HA 0.691 5.029 4.340 -0.002 0.000 0.287 124 L C 0.353 177.094 176.870 -0.215 0.000 1.022 124 L CA -0.281 54.359 54.840 -0.333 0.000 0.814 124 L CB 1.216 43.012 42.059 -0.439 0.000 1.217 124 L HN 0.726 nan 8.230 nan 0.000 0.420 125 G N 5.188 113.900 108.800 -0.146 0.000 2.370 125 G HA2 0.421 4.379 3.960 -0.002 0.000 0.272 125 G HA3 0.421 4.379 3.960 -0.002 0.000 0.272 125 G C -0.006 174.830 174.900 -0.107 0.000 1.208 125 G CA -0.444 44.610 45.100 -0.077 0.000 0.856 125 G HN 0.734 nan 8.290 nan 0.000 0.500 126 L N 2.882 124.057 121.223 -0.080 0.000 3.168 126 L HA 0.309 4.648 4.340 -0.002 0.000 0.277 126 L C 1.355 178.431 176.870 0.344 0.000 1.245 126 L CA -0.344 54.436 54.840 -0.101 0.000 1.035 126 L CB 0.392 42.084 42.059 -0.611 0.000 1.399 126 L HN 0.654 nan 8.230 nan 0.000 0.580 127 G N -1.104 107.866 108.800 0.283 0.000 2.702 127 G HA2 0.351 4.309 3.960 -0.002 0.000 0.254 127 G HA3 0.351 4.309 3.960 -0.002 0.000 0.254 127 G C -1.725 173.252 174.900 0.129 0.000 1.380 127 G CA -0.418 44.870 45.100 0.314 0.000 1.042 127 G HN 0.001 nan 8.290 nan 0.000 0.557 128 W N 0.070 121.365 121.300 -0.009 0.000 2.512 128 W HA 0.525 5.184 4.660 -0.002 0.000 0.335 128 W C 0.681 177.186 176.519 -0.023 0.000 1.088 128 W CA -0.567 56.773 57.345 -0.010 0.000 1.236 128 W CB 1.176 30.526 29.460 -0.183 0.000 1.307 128 W HN 0.370 nan 8.180 nan 0.000 0.567 129 K N 1.969 122.498 120.400 0.215 0.000 2.485 129 K HA -0.064 4.255 4.320 -0.002 0.000 0.277 129 K C -0.790 175.883 176.600 0.123 0.000 0.990 129 K CA 0.570 56.935 56.287 0.130 0.000 0.994 129 K CB 0.349 32.908 32.500 0.098 0.000 0.906 129 K HN 0.475 nan 8.250 nan 0.000 0.488 130 D N 4.439 124.886 120.400 0.078 0.000 2.402 130 D HA 0.137 4.776 4.640 -0.002 0.000 0.252 130 D C 0.985 177.316 176.300 0.051 0.000 1.294 130 D CA -0.460 53.575 54.000 0.057 0.000 0.948 130 D CB 0.800 41.618 40.800 0.031 0.000 1.202 130 D HN 0.566 nan 8.370 nan 0.000 0.561 131 L N 2.074 123.323 121.223 0.042 0.000 2.103 131 L HA -0.255 4.084 4.340 -0.002 0.000 0.215 131 L C 2.390 179.279 176.870 0.031 0.000 1.080 131 L CA 1.730 56.587 54.840 0.027 0.000 0.764 131 L CB -0.799 41.272 42.059 0.019 0.000 0.890 131 L HN 0.494 nan 8.230 nan 0.000 0.435 132 S N -0.230 115.492 115.700 0.037 0.000 2.399 132 S HA -0.145 4.324 4.470 -0.002 0.000 0.231 132 S C 1.792 176.423 174.600 0.052 0.000 1.022 132 S CA 1.194 59.417 58.200 0.038 0.000 0.983 132 S CB -0.489 62.733 63.200 0.036 0.000 0.803 132 S HN 0.459 nan 8.310 nan 0.000 0.480 133 I N 0.962 121.572 120.570 0.067 0.000 2.556 133 I HA 0.347 4.516 4.170 -0.002 0.000 0.251 133 I C 1.468 177.695 176.117 0.183 0.000 1.105 133 I CA 0.630 61.993 61.300 0.105 0.000 1.436 133 I CB -0.205 37.853 38.000 0.096 0.000 1.139 133 I HN 0.540 nan 8.210 nan 0.000 0.438 134 G N -0.309 108.568 108.800 0.128 0.000 2.506 134 G HA2 0.286 4.245 3.960 -0.002 0.000 0.292 134 G HA3 0.286 4.245 3.960 -0.002 0.000 0.292 134 G C -0.512 174.362 174.900 -0.044 0.000 1.425 134 G CA 0.156 45.278 45.100 0.038 0.000 0.788 134 G HN 0.015 nan 8.290 nan 0.000 0.490 135 S N -1.020 114.585 115.700 -0.158 0.000 2.561 135 S HA 0.444 4.913 4.470 -0.002 0.000 0.245 135 S C 0.159 174.676 174.600 -0.138 0.000 1.001 135 S CA -0.290 57.840 58.200 -0.116 0.000 1.002 135 S CB 0.393 63.522 63.200 -0.118 0.000 0.805 135 S HN 0.656 nan 8.310 nan 0.000 0.458 136 V N 2.624 122.448 119.914 -0.150 0.000 2.465 136 V HA 0.329 4.448 4.120 -0.002 0.000 0.279 136 V C -0.016 176.065 176.094 -0.021 0.000 1.045 136 V CA -0.820 61.401 62.300 -0.132 0.000 0.938 136 V CB 1.043 32.757 31.823 -0.182 0.000 0.986 136 V HN 0.414 nan 8.190 nan 0.000 0.467 137 D N 5.135 125.530 120.400 -0.008 0.000 2.362 137 D HA 0.270 4.909 4.640 -0.002 0.000 0.242 137 D C -2.334 174.008 176.300 0.071 0.000 1.132 137 D CA -1.101 52.894 54.000 -0.009 0.000 0.907 137 D CB 1.087 41.855 40.800 -0.054 0.000 1.195 137 D HN 0.317 nan 8.370 nan 0.000 0.429 138 P HA 0.075 nan 4.420 nan 0.000 0.270 138 P C 1.151 178.368 177.300 -0.138 0.000 1.223 138 P CA -0.252 62.811 63.100 -0.061 0.000 0.785 138 P CB 0.799 32.376 31.700 -0.206 0.000 0.923 139 I N 2.141 122.514 120.570 -0.328 0.000 2.248 139 I HA -0.256 3.912 4.170 -0.002 0.000 0.248 139 I C 1.538 177.436 176.117 -0.364 0.000 1.107 139 I CA 1.705 62.601 61.300 -0.674 0.000 1.373 139 I CB 0.035 37.494 38.000 -0.902 0.000 1.055 139 I HN 0.065 nan 8.210 nan 0.000 0.418 140 V N 0.187 119.943 119.914 -0.264 0.000 2.358 140 V HA -0.246 3.873 4.120 -0.002 0.000 0.246 140 V C 2.378 178.354 176.094 -0.196 0.000 1.047 140 V CA 1.672 63.884 62.300 -0.146 0.000 1.035 140 V CB -0.279 31.614 31.823 0.117 0.000 0.658 140 V HN 0.318 nan 8.190 nan 0.000 0.452 141 V N -0.094 119.587 119.914 -0.387 0.000 2.358 141 V HA -0.218 3.901 4.120 -0.002 0.000 0.246 141 V C 2.549 178.546 176.094 -0.161 0.000 1.047 141 V CA 2.105 64.192 62.300 -0.353 0.000 1.035 141 V CB -0.530 30.981 31.823 -0.520 0.000 0.658 141 V HN 0.581 nan 8.190 nan 0.000 0.452 142 E N 0.434 120.566 120.200 -0.112 0.000 2.110 142 E HA -0.183 4.165 4.350 -0.002 0.000 0.193 142 E C 2.033 178.618 176.600 -0.025 0.000 0.988 142 E CA 1.355 57.748 56.400 -0.011 0.000 0.804 142 E CB -0.408 29.374 29.700 0.137 0.000 0.745 142 E HN 0.547 nan 8.360 nan 0.000 0.458 143 L N 0.127 121.308 121.223 -0.070 0.000 2.042 143 L HA -0.200 4.139 4.340 -0.002 0.000 0.210 143 L C 2.421 179.279 176.870 -0.021 0.000 1.076 143 L CA 1.567 56.378 54.840 -0.048 0.000 0.749 143 L CB -0.433 41.584 42.059 -0.069 0.000 0.893 143 L HN 0.110 nan 8.230 nan 0.000 0.432 144 K N 0.365 120.748 120.400 -0.029 0.000 2.097 144 K HA -0.126 4.193 4.320 -0.002 0.000 0.205 144 K C 1.765 178.363 176.600 -0.004 0.000 1.050 144 K CA 1.332 57.614 56.287 -0.009 0.000 0.938 144 K CB -0.212 32.281 32.500 -0.013 0.000 0.718 144 K HN 0.214 nan 8.250 nan 0.000 0.442 145 N N 0.850 119.543 118.700 -0.013 0.000 2.223 145 N HA -0.133 4.606 4.740 -0.002 0.000 0.185 145 N C 0.988 176.503 175.510 0.008 0.000 1.016 145 N CA 1.081 54.129 53.050 -0.003 0.000 0.863 145 N CB -0.032 38.453 38.487 -0.005 0.000 0.983 145 N HN 0.453 nan 8.380 nan 0.000 0.429 146 Q N 0.474 120.281 119.800 0.011 0.000 2.280 146 Q HA 0.083 4.421 4.340 -0.002 0.000 0.202 146 Q C -0.394 175.616 176.000 0.018 0.000 0.903 146 Q CA -0.298 55.516 55.803 0.018 0.000 0.948 146 Q CB -0.058 28.695 28.738 0.025 0.000 1.058 146 Q HN 0.233 nan 8.270 nan 0.000 0.493 147 N N 0.888 119.598 118.700 0.016 0.000 2.721 147 N HA -0.215 4.523 4.740 -0.002 0.000 0.249 147 N C -0.121 175.403 175.510 0.023 0.000 1.072 147 N CA 0.889 53.951 53.050 0.021 0.000 0.710 147 N CB -0.490 38.009 38.487 0.020 0.000 0.993 147 N HN 0.251 nan 8.380 nan 0.000 0.547 148 K N -0.454 119.959 120.400 0.021 0.000 2.352 148 K HA 0.240 4.558 4.320 -0.002 0.000 0.194 148 K C 0.836 177.456 176.600 0.034 0.000 1.038 148 K CA 0.894 57.195 56.287 0.023 0.000 1.023 148 K CB 0.451 32.960 32.500 0.015 0.000 0.840 148 K HN 0.589 nan 8.250 nan 0.000 0.519 149 I N -3.336 117.257 120.570 0.039 0.000 2.865 149 I HA 0.288 4.457 4.170 -0.002 0.000 0.302 149 I C 0.756 176.918 176.117 0.075 0.000 1.140 149 I CA -0.864 60.476 61.300 0.068 0.000 1.021 149 I CB 2.242 40.273 38.000 0.053 0.000 1.233 149 I HN -0.155 nan 8.210 nan 0.000 0.427 150 E N 2.533 122.806 120.200 0.122 0.000 2.106 150 E HA -0.041 4.307 4.350 -0.002 0.000 0.192 150 E C -0.105 176.539 176.600 0.073 0.000 0.984 150 E CA 1.013 57.482 56.400 0.116 0.000 0.806 150 E CB 0.355 30.183 29.700 0.214 0.000 0.750 150 E HN 0.724 nan 8.360 nan 0.000 0.458 151 N N -1.140 117.588 118.700 0.048 0.000 2.284 151 N HA 0.282 5.021 4.740 -0.002 0.000 0.289 151 N C -1.450 174.080 175.510 0.035 0.000 1.179 151 N CA -0.292 52.777 53.050 0.031 0.000 0.774 151 N CB 1.855 40.348 38.487 0.010 0.000 1.548 151 N HN -0.002 nan 8.380 nan 0.000 0.473 152 A N 1.420 124.272 122.820 0.054 0.000 3.004 152 A HA 0.481 4.800 4.320 -0.002 0.000 0.286 152 A C -0.359 177.339 177.584 0.191 0.000 1.632 152 A CA -0.047 52.047 52.037 0.094 0.000 1.339 152 A CB -1.214 17.815 19.000 0.048 0.000 1.136 152 A HN 0.509 nan 8.150 nan 0.000 0.577 153 L N -1.173 120.126 121.223 0.126 0.000 2.622 153 L HA 1.001 5.340 4.340 -0.002 0.000 0.258 153 L C -0.944 175.929 176.870 0.005 0.000 0.996 153 L CA -1.174 53.666 54.840 -0.000 0.000 0.858 153 L CB 1.020 43.034 42.059 -0.074 0.000 1.449 153 L HN 0.422 nan 8.230 nan 0.000 0.411 154 F N -1.645 118.214 119.950 -0.151 0.000 2.626 154 F HA 0.997 5.522 4.527 -0.002 0.000 0.311 154 F C -0.447 175.186 175.800 -0.278 0.000 1.088 154 F CA -0.108 57.742 58.000 -0.248 0.000 0.949 154 F CB 1.597 40.382 39.000 -0.360 0.000 1.322 154 F HN 0.890 nan 8.300 nan 0.000 0.461 155 T N -1.158 113.361 114.554 -0.059 0.000 2.906 155 T HA 0.766 5.115 4.350 -0.002 0.000 0.295 155 T C -1.681 172.880 174.700 -0.232 0.000 1.075 155 T CA -0.636 61.357 62.100 -0.178 0.000 1.005 155 T CB 1.862 70.630 68.868 -0.166 0.000 1.136 155 T HN 0.525 nan 8.240 nan 0.000 0.498 156 F N 1.691 121.604 119.950 -0.061 0.000 2.493 156 F HA 0.578 5.104 4.527 -0.002 0.000 0.329 156 F C -0.920 174.918 175.800 0.064 0.000 1.126 156 F CA -1.193 56.804 58.000 -0.005 0.000 0.937 156 F CB 1.875 40.871 39.000 -0.008 0.000 1.146 156 F HN 0.723 nan 8.300 nan 0.000 0.442 157 Y N 5.346 125.756 120.300 0.182 0.000 2.338 157 Y HA 0.622 5.171 4.550 -0.002 0.000 0.328 157 Y C -1.553 174.465 175.900 0.195 0.000 0.965 157 Y CA -1.237 56.943 58.100 0.132 0.000 1.208 157 Y CB 0.871 39.082 38.460 -0.415 0.000 1.132 157 Y HN 0.433 nan 8.280 nan 0.000 0.469 158 L N 9.525 130.573 121.223 -0.291 0.000 2.283 158 L HA 0.411 4.749 4.340 -0.002 0.000 0.281 158 L C -2.286 174.326 176.870 -0.430 0.000 1.033 158 L CA -2.143 52.546 54.840 -0.252 0.000 0.848 158 L CB 1.218 43.195 42.059 -0.138 0.000 1.226 158 L HN 0.518 nan 8.230 nan 0.000 0.429 159 P HA -0.106 nan 4.420 nan 0.000 0.260 159 P C 0.949 178.174 177.300 -0.125 0.000 1.185 159 P CA 0.360 63.317 63.100 -0.239 0.000 0.763 159 P CB 1.711 33.468 31.700 0.095 0.000 0.776 160 V N 4.409 124.227 119.914 -0.161 0.000 2.469 160 V HA -0.251 3.868 4.120 -0.002 0.000 0.251 160 V C 1.797 177.912 176.094 0.035 0.000 1.064 160 V CA 1.893 64.152 62.300 -0.068 0.000 1.066 160 V CB -1.273 30.494 31.823 -0.092 0.000 0.667 160 V HN 0.593 nan 8.190 nan 0.000 0.461 161 H N -1.386 117.716 119.070 0.053 0.000 2.539 161 H HA 0.161 4.716 4.556 -0.002 0.000 0.267 161 H C -0.022 175.346 175.328 0.066 0.000 0.982 161 H CA 0.460 56.542 56.048 0.057 0.000 1.146 161 H CB 0.385 30.189 29.762 0.069 0.000 1.382 161 H HN 0.382 nan 8.280 nan 0.000 0.577 162 D N 0.152 120.650 120.400 0.164 0.000 2.330 162 D HA 0.076 4.715 4.640 -0.002 0.000 0.249 162 D C 0.285 176.621 176.300 0.060 0.000 1.306 162 D CA -0.416 53.665 54.000 0.135 0.000 0.956 162 D CB 0.718 41.611 40.800 0.155 0.000 1.261 162 D HN -0.018 nan 8.370 nan 0.000 0.544 163 K N 0.760 121.163 120.400 0.006 0.000 2.362 163 K HA -0.087 4.232 4.320 -0.002 0.000 0.200 163 K C 0.475 176.932 176.600 -0.238 0.000 1.046 163 K CA 0.826 57.036 56.287 -0.128 0.000 0.952 163 K CB 0.128 32.513 32.500 -0.190 0.000 0.753 163 K HN 0.475 nan 8.250 nan 0.000 0.466 164 H N -0.775 118.305 119.070 0.016 0.000 2.517 164 H HA 0.136 4.691 4.556 -0.002 0.000 0.282 164 H C -0.372 174.946 175.328 -0.017 0.000 1.023 164 H CA 0.211 56.263 56.048 0.006 0.000 1.169 164 H CB 0.695 30.460 29.762 0.006 0.000 1.454 164 H HN -0.106 nan 8.280 nan 0.000 0.556 165 T N -0.239 114.329 114.554 0.023 0.000 2.906 165 T HA 0.665 5.014 4.350 -0.002 0.000 0.295 165 T C 0.142 174.734 174.700 -0.180 0.000 1.061 165 T CA -0.570 61.478 62.100 -0.087 0.000 1.000 165 T CB 2.193 71.020 68.868 -0.069 0.000 1.103 165 T HN 0.376 nan 8.240 nan 0.000 0.486 166 G N 0.794 109.381 108.800 -0.355 0.000 2.698 166 G HA2 0.676 4.635 3.960 -0.002 0.000 0.293 166 G HA3 0.676 4.635 3.960 -0.002 0.000 0.293 166 G C -2.155 172.437 174.900 -0.513 0.000 1.437 166 G CA -0.593 44.342 45.100 -0.276 0.000 0.852 166 G HN 0.481 nan 8.290 nan 0.000 0.499 167 F N 0.189 120.239 119.950 0.166 0.000 2.518 167 F HA 0.569 5.095 4.527 -0.002 0.000 0.323 167 F C -0.242 175.586 175.800 0.045 0.000 1.129 167 F CA -0.837 57.239 58.000 0.126 0.000 0.920 167 F CB 2.461 41.557 39.000 0.159 0.000 1.160 167 F HN 0.384 nan 8.300 nan 0.000 0.440 168 L N 3.407 124.679 121.223 0.082 0.000 2.287 168 L HA 0.667 5.006 4.340 -0.002 0.000 0.287 168 L C -0.384 176.433 176.870 -0.088 0.000 1.022 168 L CA 0.202 54.909 54.840 -0.221 0.000 0.814 168 L CB 1.272 43.087 42.059 -0.406 0.000 1.217 168 L HN 0.567 nan 8.230 nan 0.000 0.420 169 T N 6.531 121.051 114.554 -0.057 0.000 2.794 169 T HA 0.588 4.937 4.350 -0.002 0.000 0.280 169 T C -0.134 174.575 174.700 0.014 0.000 0.987 169 T CA -0.129 62.014 62.100 0.072 0.000 0.993 169 T CB 0.781 69.796 68.868 0.245 0.000 0.939 169 T HN 0.411 nan 8.240 nan 0.000 0.449 170 I N 2.423 123.002 120.570 0.016 0.000 2.362 170 I HA 0.515 4.683 4.170 -0.002 0.000 0.289 170 I C 1.166 177.294 176.117 0.019 0.000 0.994 170 I CA -0.241 61.063 61.300 0.006 0.000 1.158 170 I CB 1.413 39.384 38.000 -0.048 0.000 1.315 170 I HN 0.940 nan 8.210 nan 0.000 0.451 171 G N 4.136 112.927 108.800 -0.014 0.000 2.194 171 G HA2 -0.112 3.847 3.960 -0.002 0.000 0.236 171 G HA3 -0.112 3.847 3.960 -0.002 0.000 0.236 171 G C 0.232 174.935 174.900 -0.329 0.000 0.987 171 G CA -0.219 44.851 45.100 -0.050 0.000 0.635 171 G HN 1.142 nan 8.290 nan 0.000 0.520 172 G N -1.083 107.355 108.800 -0.603 0.000 2.576 172 G HA2 0.606 4.565 3.960 -0.002 0.000 0.290 172 G HA3 0.606 4.565 3.960 -0.002 0.000 0.290 172 G C -1.310 173.366 174.900 -0.373 0.000 1.442 172 G CA -0.617 43.818 45.100 -1.107 0.000 0.792 172 G HN 0.711 nan 8.290 nan 0.000 0.491 173 I N 1.326 121.843 120.570 -0.089 0.000 2.330 173 I HA 0.293 4.462 4.170 -0.002 0.000 0.289 173 I C -0.497 175.806 176.117 0.310 0.000 1.001 173 I CA -0.736 60.697 61.300 0.221 0.000 1.193 173 I CB 1.765 39.914 38.000 0.249 0.000 1.345 173 I HN 0.200 nan 8.210 nan 0.000 0.461 174 E N 6.450 126.865 120.200 0.357 0.000 2.130 174 E HA 0.117 4.466 4.350 -0.002 0.000 0.284 174 E C 0.600 177.200 176.600 0.000 0.000 1.018 174 E CA -0.301 56.157 56.400 0.098 0.000 0.817 174 E CB 1.312 30.897 29.700 -0.192 0.000 1.078 174 E HN 0.436 nan 8.360 nan 0.000 0.396 175 E N 2.416 122.565 120.200 -0.086 0.000 2.209 175 E HA -0.226 4.122 4.350 -0.002 0.000 0.196 175 E C 1.716 178.022 176.600 -0.490 0.000 0.993 175 E CA 0.878 57.086 56.400 -0.320 0.000 0.819 175 E CB -0.073 29.470 29.700 -0.263 0.000 0.745 175 E HN 0.501 nan 8.360 nan 0.000 0.477 176 R N -0.188 120.016 120.500 -0.493 0.000 2.241 176 R HA -0.060 4.279 4.340 -0.002 0.000 0.224 176 R C 1.573 177.525 176.300 -0.580 0.000 1.101 176 R CA 0.993 56.767 56.100 -0.545 0.000 0.995 176 R CB -0.441 29.493 30.300 -0.609 0.000 0.870 176 R HN 0.037 nan 8.270 nan 0.000 0.463 177 F N 0.224 119.864 119.950 -0.516 0.000 2.664 177 F HA 0.174 4.700 4.527 -0.001 0.000 0.296 177 F C 0.403 175.936 175.800 -0.446 0.000 1.125 177 F CA -0.524 57.031 58.000 -0.742 0.000 1.444 177 F CB -0.101 38.208 39.000 -1.151 0.000 1.114 177 F HN 0.038 nan 8.300 nan 0.000 0.576 178 Y N -2.672 117.417 120.300 -0.351 0.000 2.644 178 Y HA 0.711 5.260 4.550 -0.001 0.000 0.338 178 Y C -0.768 175.099 175.900 -0.054 0.000 1.119 178 Y CA -2.355 55.665 58.100 -0.133 0.000 1.060 178 Y CB 0.588 39.020 38.460 -0.047 0.000 1.294 178 Y HN -0.314 nan 8.280 nan 0.000 0.472 179 E N 1.122 121.372 120.200 0.083 0.000 2.179 179 E HA 0.521 4.869 4.350 -0.002 0.000 0.275 179 E C 0.295 176.956 176.600 0.102 0.000 0.945 179 E CA 0.257 56.658 56.400 0.001 0.000 0.792 179 E CB 1.528 31.253 29.700 0.042 0.000 1.125 179 E HN 1.145 nan 8.360 nan 0.000 0.397 180 G N 3.891 112.705 108.800 0.023 0.000 2.752 180 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.234 180 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.234 180 G C -2.552 172.476 174.900 0.213 0.000 1.367 180 G CA -0.983 44.175 45.100 0.096 0.000 0.879 180 G HN 0.413 nan 8.290 nan 0.000 0.563 181 P HA 0.492 nan 4.420 nan 0.000 0.275 181 P C 0.208 177.661 177.300 0.255 0.000 1.228 181 P CA -0.524 62.724 63.100 0.248 0.000 0.786 181 P CB 0.544 32.344 31.700 0.167 0.000 0.927 182 L N 1.606 122.961 121.223 0.221 0.000 2.371 182 L HA 0.291 4.629 4.340 -0.002 0.000 0.272 182 L C 0.562 177.439 176.870 0.011 0.000 1.124 182 L CA 0.183 55.020 54.840 -0.005 0.000 0.816 182 L CB 0.476 42.388 42.059 -0.246 0.000 1.129 182 L HN 0.309 nan 8.230 nan 0.000 0.448 183 T N 1.705 116.221 114.554 -0.063 0.000 2.770 183 T HA 0.419 4.768 4.350 -0.002 0.000 0.283 183 T C -0.759 173.875 174.700 -0.110 0.000 0.988 183 T CA -0.324 61.803 62.100 0.047 0.000 0.957 183 T CB 0.338 69.301 68.868 0.159 0.000 0.930 183 T HN 0.115 nan 8.240 nan 0.000 0.443 184 Y N 2.088 122.394 120.300 0.010 0.000 2.308 184 Y HA 0.417 4.966 4.550 -0.002 0.000 0.329 184 Y C 0.870 176.761 175.900 -0.015 0.000 1.111 184 Y CA -0.783 57.298 58.100 -0.032 0.000 1.179 184 Y CB 0.957 39.401 38.460 -0.026 0.000 1.201 184 Y HN 0.415 nan 8.280 nan 0.000 0.483 185 E N 3.237 123.477 120.200 0.066 0.000 2.165 185 E HA 0.245 4.594 4.350 -0.002 0.000 0.266 185 E C -0.792 175.836 176.600 0.047 0.000 0.889 185 E CA -1.024 55.396 56.400 0.033 0.000 0.756 185 E CB 1.525 31.195 29.700 -0.052 0.000 1.131 185 E HN 0.394 nan 8.360 nan 0.000 0.411 186 K N 2.299 122.729 120.400 0.051 0.000 2.350 186 K HA 0.251 4.569 4.320 -0.002 0.000 0.279 186 K C 0.637 177.247 176.600 0.017 0.000 1.027 186 K CA -0.286 56.030 56.287 0.048 0.000 0.969 186 K CB 0.659 33.175 32.500 0.027 0.000 0.954 186 K HN 0.450 nan 8.250 nan 0.000 0.474 187 L N 2.585 123.822 121.223 0.023 0.000 2.485 187 L HA -0.012 4.326 4.340 -0.002 0.000 0.275 187 L C 1.480 178.313 176.870 -0.061 0.000 1.207 187 L CA 0.280 55.104 54.840 -0.028 0.000 0.855 187 L CB 0.032 42.027 42.059 -0.106 0.000 1.114 187 L HN 0.771 nan 8.230 nan 0.000 0.485 188 N N 0.306 118.974 118.700 -0.054 0.000 2.204 188 N HA 0.031 4.769 4.740 -0.002 0.000 0.219 188 N C 0.026 175.506 175.510 -0.051 0.000 1.151 188 N CA -0.456 52.559 53.050 -0.059 0.000 0.867 188 N CB 0.530 38.987 38.487 -0.049 0.000 1.043 188 N HN 0.564 nan 8.380 nan 0.000 0.516 189 H N 0.423 119.390 119.070 -0.172 0.000 2.930 189 H HA 0.197 4.752 4.556 -0.002 0.000 0.371 189 H C -0.615 174.545 175.328 -0.279 0.000 1.169 189 H CA -0.441 55.508 56.048 -0.165 0.000 1.157 189 H CB 2.238 31.939 29.762 -0.102 0.000 1.789 189 H HN -0.011 nan 8.280 nan 0.000 0.547 190 D N 2.927 123.328 120.400 0.002 0.000 2.323 190 D HA 0.018 4.657 4.640 -0.002 0.000 0.209 190 D C 1.449 177.646 176.300 -0.172 0.000 0.973 190 D CA 0.549 54.449 54.000 -0.167 0.000 0.874 190 D CB 1.088 41.805 40.800 -0.137 0.000 0.930 190 D HN 0.450 nan 8.370 nan 0.000 0.521 191 L N -0.865 120.481 121.223 0.204 0.000 2.858 191 L HA 0.188 4.527 4.340 -0.002 0.000 0.251 191 L C -0.589 175.929 176.870 -0.586 0.000 1.149 191 L CA -0.074 54.656 54.840 -0.182 0.000 0.955 191 L CB 0.405 42.391 42.059 -0.121 0.000 1.289 191 L HN -0.150 nan 8.230 nan 0.000 0.542 192 Y N -2.389 117.614 120.300 -0.495 0.000 2.562 192 Y HA 0.291 4.840 4.550 -0.002 0.000 0.345 192 Y C -0.865 174.853 175.900 -0.304 0.000 1.045 192 Y CA -1.497 56.393 58.100 -0.351 0.000 1.028 192 Y CB 0.778 38.987 38.460 -0.418 0.000 1.297 192 Y HN -0.073 nan 8.280 nan 0.000 0.463 193 W N 2.914 124.362 121.300 0.247 0.000 1.828 193 W HA 0.363 5.022 4.660 -0.002 0.000 0.470 193 W C 0.093 176.652 176.519 0.067 0.000 0.786 193 W CA -0.019 57.459 57.345 0.222 0.000 1.816 193 W CB 0.121 29.807 29.460 0.377 0.000 1.798 193 W HN 0.298 nan 8.180 nan 0.000 0.252 194 Q N 3.529 123.400 119.800 0.119 0.000 2.353 194 Q HA 0.632 4.971 4.340 -0.002 0.000 0.268 194 Q C -0.430 175.551 176.000 -0.031 0.000 1.045 194 Q CA -0.752 55.052 55.803 0.001 0.000 0.811 194 Q CB 1.706 30.402 28.738 -0.069 0.000 1.305 194 Q HN 0.510 nan 8.270 nan 0.000 0.447 195 I N -1.113 119.407 120.570 -0.084 0.000 3.108 195 I HA 0.658 4.827 4.170 -0.002 0.000 0.312 195 I C -0.768 175.288 176.117 -0.101 0.000 1.095 195 I CA -0.951 60.296 61.300 -0.088 0.000 1.000 195 I CB 2.549 40.478 38.000 -0.117 0.000 1.229 195 I HN 0.333 nan 8.210 nan 0.000 0.454 196 T N 4.094 118.605 114.554 -0.071 0.000 2.794 196 T HA 0.747 5.096 4.350 -0.002 0.000 0.280 196 T C -0.433 174.241 174.700 -0.043 0.000 0.987 196 T CA -0.362 61.704 62.100 -0.056 0.000 0.993 196 T CB 0.961 69.810 68.868 -0.031 0.000 0.939 196 T HN 0.382 nan 8.240 nan 0.000 0.449 197 L N 2.396 123.592 121.223 -0.045 0.000 2.472 197 L HA 0.454 4.792 4.340 -0.002 0.000 0.260 197 L C -0.861 176.024 176.870 0.026 0.000 0.963 197 L CA -1.240 53.607 54.840 0.013 0.000 0.829 197 L CB 2.401 44.462 42.059 0.004 0.000 1.348 197 L HN 0.474 nan 8.230 nan 0.000 0.408 198 D N 2.064 122.506 120.400 0.069 0.000 2.304 198 D HA 0.475 5.114 4.640 -0.002 0.000 0.250 198 D C -0.243 176.053 176.300 -0.008 0.000 1.107 198 D CA 0.037 54.047 54.000 0.017 0.000 0.885 198 D CB 2.155 43.016 40.800 0.101 0.000 1.192 198 D HN 0.553 nan 8.370 nan 0.000 0.436 199 A N 2.969 125.659 122.820 -0.217 0.000 2.303 199 A HA 0.532 4.851 4.320 -0.002 0.000 0.320 199 A C -1.012 176.391 177.584 -0.303 0.000 1.192 199 A CA -0.644 51.179 52.037 -0.356 0.000 0.821 199 A CB 0.505 19.070 19.000 -0.724 0.000 1.188 199 A HN 0.589 nan 8.150 nan 0.000 0.492 200 H N 0.138 119.138 119.070 -0.118 0.000 2.589 200 H HA 0.622 5.176 4.556 -0.002 0.000 0.351 200 H C -1.018 174.316 175.328 0.010 0.000 1.074 200 H CA -0.641 55.415 56.048 0.013 0.000 1.203 200 H CB 2.019 31.767 29.762 -0.024 0.000 1.558 200 H HN 0.329 nan 8.280 nan 0.000 0.522 201 V N 3.213 123.226 119.914 0.165 0.000 2.498 201 V HA 0.529 4.647 4.120 -0.002 0.000 0.283 201 V C 0.861 176.925 176.094 -0.049 0.000 1.015 201 V CA 0.071 62.377 62.300 0.009 0.000 0.867 201 V CB 0.843 32.676 31.823 0.018 0.000 1.025 201 V HN 1.211 nan 8.190 nan 0.000 0.441 202 G N 5.242 114.021 108.800 -0.036 0.000 2.556 202 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.283 202 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.283 202 G C 0.804 175.693 174.900 -0.018 0.000 1.177 202 G CA 0.676 45.752 45.100 -0.041 0.000 0.978 202 G HN 0.985 nan 8.290 nan 0.000 0.554 203 N N 1.435 120.109 118.700 -0.044 0.000 2.412 203 N HA 0.067 4.805 4.740 -0.002 0.000 0.184 203 N C 1.326 176.813 175.510 -0.039 0.000 1.101 203 N CA 1.116 54.150 53.050 -0.028 0.000 0.881 203 N CB 0.042 38.507 38.487 -0.038 0.000 0.969 203 N HN 1.162 nan 8.380 nan 0.000 0.459 204 I N -1.263 119.251 120.570 -0.093 0.000 2.437 204 I HA 0.563 4.732 4.170 -0.002 0.000 0.298 204 I C -0.183 175.916 176.117 -0.029 0.000 0.984 204 I CA -1.187 60.033 61.300 -0.134 0.000 1.214 204 I CB 1.704 39.491 38.000 -0.356 0.000 1.365 204 I HN -0.094 nan 8.210 nan 0.000 0.469 205 M N 5.651 125.272 119.600 0.035 0.000 2.618 205 M HA 0.670 5.149 4.480 -0.002 0.000 0.281 205 M C -2.184 174.210 176.300 0.157 0.000 1.267 205 M CA -0.880 54.453 55.300 0.054 0.000 0.845 205 M CB 2.798 35.255 32.600 -0.237 0.000 1.732 205 M HN 0.646 nan 8.290 nan 0.000 0.461 206 L N 2.377 123.661 121.223 0.103 0.000 2.504 206 L HA 0.432 4.770 4.340 -0.002 0.000 0.265 206 L C -0.764 176.096 176.870 -0.017 0.000 0.975 206 L CA -0.482 54.432 54.840 0.122 0.000 0.864 206 L CB 2.118 44.339 42.059 0.270 0.000 1.212 206 L HN 0.901 nan 8.230 nan 0.000 0.416 207 E N 3.763 123.951 120.200 -0.021 0.000 2.319 207 E HA 0.311 4.660 4.350 -0.002 0.000 0.268 207 E C -0.577 176.026 176.600 0.006 0.000 1.050 207 E CA -0.772 55.611 56.400 -0.028 0.000 0.878 207 E CB 0.923 30.617 29.700 -0.009 0.000 1.066 207 E HN 0.371 nan 8.360 nan 0.000 0.406 208 K N -0.394 120.009 120.400 0.005 0.000 3.156 208 K HA -0.222 4.097 4.320 -0.002 0.000 0.266 208 K C -0.522 176.084 176.600 0.011 0.000 0.966 208 K CA 0.424 56.715 56.287 0.006 0.000 0.719 208 K CB -1.953 30.551 32.500 0.006 0.000 1.333 208 K HN 0.630 nan 8.250 nan 0.000 0.468 209 A N 1.098 123.927 122.820 0.015 0.000 2.302 209 A HA 0.399 4.718 4.320 -0.002 0.000 0.285 209 A C 0.301 177.896 177.584 0.018 0.000 1.105 209 A CA -0.645 51.432 52.037 0.067 0.000 0.816 209 A CB 0.438 19.551 19.000 0.188 0.000 1.067 209 A HN 0.314 nan 8.150 nan 0.000 0.489 210 N N -0.123 118.592 118.700 0.024 0.000 2.470 210 N HA 0.322 5.061 4.740 -0.002 0.000 0.268 210 N C -1.184 174.293 175.510 -0.054 0.000 1.136 210 N CA 0.201 53.221 53.050 -0.051 0.000 0.961 210 N CB 0.736 39.160 38.487 -0.104 0.000 1.067 210 N HN 0.525 nan 8.380 nan 0.000 0.468 211 C N 3.550 122.766 119.300 -0.139 0.000 2.344 211 C HA 0.476 4.935 4.460 -0.002 0.000 0.326 211 C C 0.560 175.416 174.990 -0.223 0.000 1.201 211 C CA -0.883 58.003 59.018 -0.221 0.000 1.410 211 C CB -0.330 27.157 27.740 -0.420 0.000 2.070 211 C HN 0.579 nan 8.230 nan 0.000 0.445 212 I N 3.413 123.867 120.570 -0.194 0.000 2.325 212 I HA 0.241 4.410 4.170 -0.002 0.000 0.291 212 I C -0.121 175.926 176.117 -0.117 0.000 1.019 212 I CA -0.083 61.149 61.300 -0.114 0.000 1.302 212 I CB 1.046 38.977 38.000 -0.115 0.000 1.401 212 I HN 0.322 nan 8.210 nan 0.000 0.485 213 V N 5.638 125.535 119.914 -0.029 0.000 2.353 213 V HA 0.193 4.311 4.120 -0.002 0.000 0.264 213 V C -0.375 175.790 176.094 0.118 0.000 1.049 213 V CA -0.080 62.203 62.300 -0.028 0.000 0.896 213 V CB 0.928 32.736 31.823 -0.025 0.000 1.025 213 V HN 0.681 nan 8.190 nan 0.000 0.475 214 D N 2.865 123.270 120.400 0.009 0.000 2.575 214 D HA 0.259 4.897 4.640 -0.002 0.000 0.250 214 D C 1.018 177.236 176.300 -0.137 0.000 1.279 214 D CA -0.076 53.904 54.000 -0.034 0.000 0.925 214 D CB 2.024 42.830 40.800 0.009 0.000 1.261 214 D HN 0.401 nan 8.370 nan 0.000 0.567 215 S N 1.589 117.092 115.700 -0.329 0.000 2.507 215 S HA 0.005 4.474 4.470 -0.002 0.000 0.235 215 S C 1.852 176.267 174.600 -0.309 0.000 0.988 215 S CA 0.508 58.434 58.200 -0.457 0.000 0.944 215 S CB -0.013 62.528 63.200 -1.099 0.000 0.762 215 S HN 0.474 nan 8.310 nan 0.000 0.526 216 G N 0.535 109.201 108.800 -0.224 0.000 3.026 216 G HA2 0.271 4.229 3.960 -0.002 0.000 0.208 216 G HA3 0.271 4.229 3.960 -0.002 0.000 0.208 216 G C 0.029 174.899 174.900 -0.049 0.000 1.169 216 G CA 0.008 45.026 45.100 -0.137 0.000 0.788 216 G HN 0.477 nan 8.290 nan 0.000 0.533 217 T N 0.041 114.580 114.554 -0.025 0.000 2.786 217 T HA 0.324 4.673 4.350 -0.002 0.000 0.283 217 T C 0.978 175.723 174.700 0.075 0.000 0.992 217 T CA -0.376 61.755 62.100 0.052 0.000 0.954 217 T CB 1.797 70.700 68.868 0.057 0.000 0.934 217 T HN -0.039 nan 8.240 nan 0.000 0.440 218 S N 1.815 117.603 115.700 0.148 0.000 2.603 218 S HA 0.304 4.773 4.470 -0.002 0.000 0.229 218 S C 0.926 175.682 174.600 0.261 0.000 0.972 218 S CA 0.039 58.343 58.200 0.173 0.000 0.935 218 S CB -0.007 63.283 63.200 0.150 0.000 0.769 218 S HN 0.864 nan 8.310 nan 0.000 0.536 219 A N 0.664 123.627 122.820 0.239 0.000 2.524 219 A HA 0.743 5.062 4.320 -0.002 0.000 0.286 219 A C -1.141 176.487 177.584 0.074 0.000 1.203 219 A CA -0.654 51.491 52.037 0.180 0.000 0.736 219 A CB 0.849 19.907 19.000 0.097 0.000 1.322 219 A HN 0.138 nan 8.150 nan 0.000 0.424 220 I N 2.324 122.915 120.570 0.035 0.000 2.304 220 I HA 0.327 4.495 4.170 -0.002 0.000 0.291 220 I C 0.657 176.747 176.117 -0.044 0.000 1.018 220 I CA 0.262 61.526 61.300 -0.060 0.000 1.260 220 I CB 0.452 38.303 38.000 -0.248 0.000 1.390 220 I HN 0.756 nan 8.210 nan 0.000 0.475 221 T N 4.812 119.346 114.554 -0.033 0.000 2.867 221 T HA 0.777 5.126 4.350 -0.002 0.000 0.282 221 T C -0.139 174.496 174.700 -0.109 0.000 1.000 221 T CA -0.596 61.474 62.100 -0.050 0.000 1.042 221 T CB 1.961 70.820 68.868 -0.013 0.000 0.973 221 T HN 0.411 nan 8.240 nan 0.000 0.465 222 V N -0.813 118.984 119.914 -0.195 0.000 3.102 222 V HA 0.805 4.924 4.120 -0.002 0.000 0.312 222 V C -3.217 172.640 176.094 -0.394 0.000 1.135 222 V CA -3.393 58.573 62.300 -0.557 0.000 1.022 222 V CB 1.482 33.123 31.823 -0.303 0.000 1.056 222 V HN 0.683 nan 8.190 nan 0.000 0.436 223 P HA 0.142 nan 4.420 nan 0.000 0.266 223 P C 1.238 178.495 177.300 -0.071 0.000 1.195 223 P CA 0.878 63.849 63.100 -0.214 0.000 0.768 223 P CB 0.628 32.220 31.700 -0.180 0.000 0.838 224 T N -1.327 113.189 114.554 -0.063 0.000 2.699 224 T HA -0.235 4.114 4.350 -0.002 0.000 0.268 224 T C 1.198 175.899 174.700 0.001 0.000 1.036 224 T CA 1.666 63.747 62.100 -0.032 0.000 1.147 224 T CB -0.908 67.933 68.868 -0.045 0.000 0.862 224 T HN 0.284 nan 8.240 nan 0.000 0.446 225 D N 0.236 120.644 120.400 0.013 0.000 2.144 225 D HA -0.027 4.612 4.640 -0.002 0.000 0.199 225 D C 1.655 177.980 176.300 0.042 0.000 0.984 225 D CA 0.842 54.853 54.000 0.018 0.000 0.834 225 D CB -0.443 40.371 40.800 0.024 0.000 0.955 225 D HN 0.457 nan 8.370 nan 0.000 0.465 226 F N 1.247 121.156 119.950 -0.069 0.000 2.113 226 F HA -0.151 4.375 4.527 -0.002 0.000 0.297 226 F C 2.182 177.946 175.800 -0.060 0.000 1.103 226 F CA 0.723 58.694 58.000 -0.048 0.000 1.248 226 F CB -0.268 38.700 39.000 -0.054 0.000 0.999 226 F HN -0.130 nan 8.300 nan 0.000 0.475 227 L N 0.961 122.285 121.223 0.168 0.000 2.012 227 L HA -0.262 4.077 4.340 -0.002 0.000 0.210 227 L C 1.927 178.741 176.870 -0.093 0.000 1.073 227 L CA 2.254 57.111 54.840 0.029 0.000 0.748 227 L CB -1.237 40.808 42.059 -0.022 0.000 0.891 227 L HN 0.198 nan 8.230 nan 0.000 0.431 228 N N -0.862 117.792 118.700 -0.075 0.000 2.094 228 N HA -0.238 4.501 4.740 -0.002 0.000 0.191 228 N C 1.637 177.075 175.510 -0.119 0.000 1.023 228 N CA 1.588 54.584 53.050 -0.090 0.000 0.857 228 N CB -0.127 38.325 38.487 -0.058 0.000 1.013 228 N HN 0.437 nan 8.380 nan 0.000 0.426 229 K N 0.584 120.892 120.400 -0.154 0.000 2.062 229 K HA 0.009 4.327 4.320 -0.002 0.000 0.205 229 K C 2.069 178.533 176.600 -0.225 0.000 1.051 229 K CA 0.907 57.078 56.287 -0.193 0.000 0.941 229 K CB -0.068 32.283 32.500 -0.249 0.000 0.719 229 K HN 0.175 nan 8.250 nan 0.000 0.440 230 M N 0.861 120.292 119.600 -0.282 0.000 2.080 230 M HA -0.181 4.298 4.480 -0.002 0.000 0.260 230 M C 1.892 178.085 176.300 -0.179 0.000 1.068 230 M CA 1.681 56.829 55.300 -0.253 0.000 1.109 230 M CB -0.318 32.157 32.600 -0.209 0.000 1.342 230 M HN 0.110 nan 8.290 nan 0.000 0.405 231 L N -0.369 120.752 121.223 -0.171 0.000 2.599 231 L HA -0.014 4.325 4.340 -0.002 0.000 0.230 231 L C 0.869 177.672 176.870 -0.111 0.000 1.141 231 L CA -0.279 54.469 54.840 -0.152 0.000 0.877 231 L CB -0.627 41.306 42.059 -0.209 0.000 1.009 231 L HN 0.252 nan 8.230 nan 0.000 0.447 232 Q N 1.905 121.640 119.800 -0.108 0.000 2.239 232 Q HA -0.082 4.257 4.340 -0.002 0.000 0.286 232 Q C 0.439 176.400 176.000 -0.065 0.000 1.102 232 Q CA 0.496 56.250 55.803 -0.081 0.000 0.936 232 Q CB -0.082 28.605 28.738 -0.085 0.000 1.127 232 Q HN 0.192 nan 8.270 nan 0.000 0.380 233 N N 2.834 121.505 118.700 -0.049 0.000 2.708 233 N HA -0.248 4.491 4.740 -0.002 0.000 0.249 233 N C -0.232 175.258 175.510 -0.034 0.000 1.097 233 N CA 0.751 53.780 53.050 -0.035 0.000 0.710 233 N CB -0.953 37.514 38.487 -0.033 0.000 1.032 233 N HN 0.539 nan 8.380 nan 0.000 0.551 234 L N 1.044 122.242 121.223 -0.041 0.000 2.607 234 L HA 0.133 4.472 4.340 -0.002 0.000 0.228 234 L C -0.002 176.860 176.870 -0.013 0.000 1.123 234 L CA 0.751 55.570 54.840 -0.034 0.000 0.890 234 L CB 0.102 42.128 42.059 -0.055 0.000 1.103 234 L HN 0.112 nan 8.230 nan 0.000 0.468 235 D N -0.103 120.292 120.400 -0.009 0.000 2.716 235 D HA -0.148 4.490 4.640 -0.002 0.000 0.239 235 D C -0.451 175.859 176.300 0.017 0.000 1.125 235 D CA 0.580 54.584 54.000 0.006 0.000 0.681 235 D CB -1.474 39.334 40.800 0.013 0.000 1.070 235 D HN 0.088 nan 8.370 nan 0.000 0.432 236 V N 0.727 120.645 119.914 0.007 0.000 2.823 236 V HA 0.754 4.873 4.120 -0.002 0.000 0.312 236 V C 0.670 176.787 176.094 0.039 0.000 1.072 236 V CA -0.930 61.385 62.300 0.024 0.000 0.937 236 V CB 2.677 34.486 31.823 -0.023 0.000 1.013 236 V HN 0.257 nan 8.190 nan 0.000 0.430 237 I N 0.336 120.957 120.570 0.086 0.000 2.894 237 I HA 0.668 4.837 4.170 -0.002 0.000 0.302 237 I C -0.956 175.241 176.117 0.133 0.000 1.188 237 I CA -0.981 60.371 61.300 0.088 0.000 1.014 237 I CB 2.311 40.328 38.000 0.028 0.000 1.242 237 I HN 0.573 nan 8.210 nan 0.000 0.430 238 K N 3.603 124.054 120.400 0.085 0.000 2.185 238 K HA 0.557 4.875 4.320 -0.002 0.000 0.269 238 K C -1.122 175.338 176.600 -0.233 0.000 0.987 238 K CA -0.606 55.601 56.287 -0.134 0.000 0.865 238 K CB 1.873 34.259 32.500 -0.190 0.000 1.090 238 K HN 0.622 nan 8.250 nan 0.000 0.450 239 V N 6.677 126.340 119.914 -0.417 0.000 2.479 239 V HA 0.118 4.237 4.120 -0.002 0.000 0.281 239 V C -2.147 173.812 176.094 -0.226 0.000 1.031 239 V CA -1.646 60.456 62.300 -0.330 0.000 1.038 239 V CB 0.676 32.182 31.823 -0.528 0.000 0.981 239 V HN 0.805 nan 8.190 nan 0.000 0.478 240 P HA 0.111 nan 4.420 nan 0.000 0.263 240 P C -0.006 177.327 177.300 0.055 0.000 1.195 240 P CA 0.261 63.275 63.100 -0.143 0.000 0.762 240 P CB -0.092 31.663 31.700 0.092 0.000 0.799 241 F N 0.221 120.154 119.950 -0.028 0.000 3.034 241 F HA -0.223 4.303 4.527 -0.002 0.000 0.286 241 F C -0.025 175.793 175.800 0.030 0.000 0.804 241 F CA 0.438 58.439 58.000 0.002 0.000 1.161 241 F CB -2.073 36.933 39.000 0.010 0.000 1.317 241 F HN 0.255 nan 8.300 nan 0.000 0.453 242 L N 1.758 123.038 121.223 0.096 0.000 2.438 242 L HA 0.386 4.725 4.340 -0.002 0.000 0.270 242 L C -1.843 175.122 176.870 0.159 0.000 0.972 242 L CA -1.797 53.157 54.840 0.190 0.000 0.831 242 L CB 2.476 44.717 42.059 0.302 0.000 1.273 242 L HN -0.362 nan 8.230 nan 0.000 0.405 243 P HA -0.012 nan 4.420 nan 0.000 0.271 243 P C -1.043 176.544 177.300 0.479 0.000 1.601 243 P CA 0.430 63.694 63.100 0.273 0.000 0.856 243 P CB -0.867 30.974 31.700 0.236 0.000 1.820 244 F N -2.197 117.732 119.950 -0.035 0.000 2.744 244 F HA 0.513 5.039 4.527 -0.002 0.000 0.311 244 F C -1.869 173.823 175.800 -0.181 0.000 1.144 244 F CA -2.345 55.658 58.000 0.004 0.000 0.938 244 F CB 0.278 39.364 39.000 0.143 0.000 1.292 244 F HN -0.300 nan 8.300 nan 0.000 0.444 245 Y N 1.387 121.777 120.300 0.150 0.000 2.334 245 Y HA 0.730 5.279 4.550 -0.002 0.000 0.328 245 Y C -0.126 175.823 175.900 0.082 0.000 1.130 245 Y CA -1.121 56.984 58.100 0.009 0.000 1.163 245 Y CB 1.889 40.380 38.460 0.053 0.000 1.207 245 Y HN 0.601 nan 8.280 nan 0.000 0.471 246 V N 1.826 121.838 119.914 0.163 0.000 2.680 246 V HA 0.753 4.872 4.120 -0.002 0.000 0.309 246 V C -0.242 175.936 176.094 0.140 0.000 1.052 246 V CA -0.609 61.788 62.300 0.162 0.000 0.908 246 V CB 2.060 33.931 31.823 0.079 0.000 1.001 246 V HN 0.864 nan 8.190 nan 0.000 0.431 247 T N 3.126 117.764 114.554 0.140 0.000 2.802 247 T HA 0.533 4.882 4.350 -0.002 0.000 0.311 247 T C -1.399 173.360 174.700 0.099 0.000 1.405 247 T CA -0.529 61.635 62.100 0.107 0.000 1.016 247 T CB 1.273 70.207 68.868 0.110 0.000 1.352 247 T HN 0.467 nan 8.240 nan 0.000 0.498 248 L N 2.606 123.876 121.223 0.079 0.000 2.416 248 L HA 0.215 4.554 4.340 -0.002 0.000 0.272 248 L C 1.800 178.712 176.870 0.071 0.000 1.161 248 L CA -0.731 54.154 54.840 0.075 0.000 0.845 248 L CB 0.578 42.673 42.059 0.060 0.000 1.119 248 L HN 0.880 nan 8.230 nan 0.000 0.464 249 c N 1.003 119.647 118.600 0.074 0.000 2.411 249 c HA -0.124 4.445 4.570 -0.002 0.000 0.279 249 c C 2.088 176.205 174.090 0.045 0.000 1.288 249 c CA 0.859 57.217 56.329 0.048 0.000 1.764 249 c CB -1.208 41.362 42.510 0.101 0.000 1.974 249 c HN 0.977 nan 8.230 nan 0.000 0.498 250 N N 1.018 119.751 118.700 0.055 0.000 2.314 250 N HA -0.049 4.690 4.740 -0.002 0.000 0.200 250 N C -0.074 175.456 175.510 0.034 0.000 1.135 250 N CA 0.117 53.192 53.050 0.041 0.000 0.835 250 N CB -1.007 37.505 38.487 0.042 0.000 0.989 250 N HN 0.381 nan 8.380 nan 0.000 0.478 251 N N 1.902 120.626 118.700 0.040 0.000 2.394 251 N HA -0.101 4.638 4.740 -0.002 0.000 0.282 251 N C 0.880 176.410 175.510 0.032 0.000 1.351 251 N CA 0.328 53.402 53.050 0.039 0.000 0.936 251 N CB 0.460 38.978 38.487 0.052 0.000 1.274 251 N HN 0.386 nan 8.380 nan 0.000 0.489 252 S N 3.161 118.876 115.700 0.024 0.000 2.507 252 S HA -0.058 4.411 4.470 -0.002 0.000 0.235 252 S C 1.260 175.870 174.600 0.018 0.000 0.988 252 S CA 0.732 58.943 58.200 0.019 0.000 0.944 252 S CB 0.052 63.260 63.200 0.014 0.000 0.762 252 S HN 0.576 nan 8.310 nan 0.000 0.526 253 K N 0.584 120.995 120.400 0.018 0.000 2.365 253 K HA 0.258 4.577 4.320 -0.002 0.000 0.197 253 K C 0.137 176.749 176.600 0.019 0.000 1.042 253 K CA -0.037 56.257 56.287 0.010 0.000 0.987 253 K CB -0.242 32.259 32.500 0.002 0.000 0.779 253 K HN 0.406 nan 8.250 nan 0.000 0.484 254 L N 4.561 125.813 121.223 0.049 0.000 2.628 254 L HA 0.004 4.343 4.340 -0.002 0.000 0.274 254 L C -1.787 175.139 176.870 0.092 0.000 1.209 254 L CA -1.137 53.765 54.840 0.103 0.000 0.930 254 L CB -0.337 41.821 42.059 0.164 0.000 1.183 254 L HN 0.016 nan 8.230 nan 0.000 0.492 255 P HA 0.134 nan 4.420 nan 0.000 0.276 255 P C -0.644 176.691 177.300 0.059 0.000 1.244 255 P CA -0.460 62.637 63.100 -0.004 0.000 0.801 255 P CB 1.119 32.742 31.700 -0.128 0.000 1.006 256 T N 2.258 116.839 114.554 0.045 0.000 2.767 256 T HA 0.361 4.709 4.350 -0.002 0.000 0.284 256 T C -0.005 174.747 174.700 0.086 0.000 0.973 256 T CA -0.023 62.163 62.100 0.143 0.000 0.996 256 T CB -0.253 68.694 68.868 0.133 0.000 0.927 256 T HN 0.115 nan 8.240 nan 0.000 0.456 257 F N 2.682 122.753 119.950 0.202 0.000 2.484 257 F HA 0.235 4.761 4.527 -0.002 0.000 0.360 257 F C 1.289 177.035 175.800 -0.091 0.000 1.101 257 F CA -0.067 57.937 58.000 0.006 0.000 1.251 257 F CB 0.560 39.620 39.000 0.100 0.000 1.132 257 F HN 0.476 nan 8.300 nan 0.000 0.570 258 E N 3.608 123.735 120.200 -0.122 0.000 2.241 258 E HA 0.365 4.713 4.350 -0.002 0.000 0.263 258 E C -1.524 174.920 176.600 -0.260 0.000 0.882 258 E CA -0.624 55.733 56.400 -0.071 0.000 0.769 258 E CB 1.627 31.318 29.700 -0.014 0.000 1.185 258 E HN 0.281 nan 8.360 nan 0.000 0.415 259 F N 1.394 121.453 119.950 0.182 0.000 2.493 259 F HA 0.374 4.899 4.527 -0.002 0.000 0.329 259 F C 0.413 176.262 175.800 0.083 0.000 1.126 259 F CA -0.648 57.417 58.000 0.110 0.000 0.937 259 F CB 2.099 41.144 39.000 0.075 0.000 1.146 259 F HN 0.200 nan 8.300 nan 0.000 0.442 260 T N -0.816 113.873 114.554 0.226 0.000 2.893 260 T HA 0.825 5.174 4.350 -0.002 0.000 0.291 260 T C -0.395 174.360 174.700 0.093 0.000 1.028 260 T CA -0.733 61.421 62.100 0.090 0.000 0.995 260 T CB 1.780 70.676 68.868 0.047 0.000 1.051 260 T HN 0.627 nan 8.240 nan 0.000 0.470 261 S N 1.083 116.809 115.700 0.044 0.000 2.745 261 S HA 0.535 5.004 4.470 -0.002 0.000 0.306 261 S C 0.526 175.139 174.600 0.022 0.000 1.137 261 S CA -0.930 57.302 58.200 0.054 0.000 0.900 261 S CB 1.467 64.724 63.200 0.095 0.000 1.176 261 S HN 0.618 nan 8.310 nan 0.000 0.520 262 E N 0.697 120.913 120.200 0.026 0.000 2.347 262 E HA -0.011 4.338 4.350 -0.002 0.000 0.196 262 E C 0.740 177.347 176.600 0.013 0.000 1.008 262 E CA 0.844 57.254 56.400 0.016 0.000 0.852 262 E CB -0.475 29.237 29.700 0.019 0.000 0.783 262 E HN 0.692 nan 8.360 nan 0.000 0.505 263 N N -0.573 118.140 118.700 0.021 0.000 2.273 263 N HA 0.152 4.891 4.740 -0.002 0.000 0.192 263 N C 0.603 176.104 175.510 -0.014 0.000 1.132 263 N CA 0.194 53.259 53.050 0.024 0.000 0.887 263 N CB 1.317 39.843 38.487 0.064 0.000 1.048 263 N HN -0.028 nan 8.380 nan 0.000 0.490 264 G N 0.410 109.158 108.800 -0.086 0.000 2.645 264 G HA2 0.453 4.412 3.960 -0.002 0.000 0.292 264 G HA3 0.453 4.412 3.960 -0.002 0.000 0.292 264 G C -1.990 172.598 174.900 -0.521 0.000 1.415 264 G CA -0.487 44.428 45.100 -0.309 0.000 0.785 264 G HN -0.056 nan 8.290 nan 0.000 0.483 265 K N 0.025 119.984 120.400 -0.736 0.000 2.541 265 K HA 0.617 4.936 4.320 -0.002 0.000 0.250 265 K C -1.861 174.333 176.600 -0.677 0.000 0.950 265 K CA -0.740 55.227 56.287 -0.535 0.000 0.805 265 K CB 1.495 33.865 32.500 -0.217 0.000 1.166 265 K HN 0.465 nan 8.250 nan 0.000 0.430 266 Y N 1.207 121.567 120.300 0.099 0.000 2.409 266 Y HA 0.390 4.938 4.550 -0.002 0.000 0.343 266 Y C 0.243 176.329 175.900 0.310 0.000 0.973 266 Y CA -0.774 57.378 58.100 0.087 0.000 1.064 266 Y CB 2.265 40.667 38.460 -0.096 0.000 1.207 266 Y HN 0.593 nan 8.280 nan 0.000 0.452 267 T N 0.388 115.247 114.554 0.508 0.000 2.907 267 T HA 0.742 5.091 4.350 -0.002 0.000 0.292 267 T C -1.620 173.373 174.700 0.489 0.000 1.043 267 T CA -0.837 61.525 62.100 0.437 0.000 1.003 267 T CB 1.920 70.950 68.868 0.270 0.000 1.084 267 T HN 0.447 nan 8.240 nan 0.000 0.483 268 L N 1.950 123.480 121.223 0.513 0.000 2.427 268 L HA 0.587 4.926 4.340 -0.002 0.000 0.264 268 L C -0.709 176.486 176.870 0.541 0.000 0.989 268 L CA -0.404 54.741 54.840 0.509 0.000 0.865 268 L CB 1.316 43.764 42.059 0.647 0.000 1.209 268 L HN 0.744 nan 8.230 nan 0.000 0.430 269 E N 4.986 125.435 120.200 0.415 0.000 2.392 269 E HA 0.274 4.623 4.350 -0.002 0.000 0.259 269 E C -1.798 174.828 176.600 0.042 0.000 1.108 269 E CA -1.550 55.005 56.400 0.257 0.000 0.916 269 E CB 0.238 30.055 29.700 0.194 0.000 0.989 269 E HN 0.367 nan 8.360 nan 0.000 0.432 270 P HA -0.271 nan 4.420 nan 0.000 0.217 270 P C 0.843 177.738 177.300 -0.675 0.000 1.151 270 P CA 1.734 64.299 63.100 -0.891 0.000 0.849 270 P CB 0.089 31.568 31.700 -0.368 0.000 0.787 271 E N -1.419 118.587 120.200 -0.323 0.000 2.171 271 E HA -0.252 4.097 4.350 -0.002 0.000 0.197 271 E C 1.335 177.750 176.600 -0.308 0.000 0.997 271 E CA 1.349 57.571 56.400 -0.297 0.000 0.810 271 E CB -1.246 28.268 29.700 -0.310 0.000 0.738 271 E HN 0.314 nan 8.360 nan 0.000 0.467 272 Y N 0.278 120.520 120.300 -0.097 0.000 2.457 272 Y HA -0.083 4.465 4.550 -0.002 0.000 0.292 272 Y C 1.491 177.467 175.900 0.127 0.000 1.125 272 Y CA 1.076 59.190 58.100 0.025 0.000 1.254 272 Y CB -0.053 38.455 38.460 0.080 0.000 1.012 272 Y HN 0.328 nan 8.280 nan 0.000 0.555 273 Y N -2.363 118.103 120.300 0.276 0.000 2.531 273 Y HA 0.507 5.056 4.550 -0.002 0.000 0.249 273 Y C -0.577 175.429 175.900 0.176 0.000 1.168 273 Y CA -1.312 56.938 58.100 0.250 0.000 1.226 273 Y CB -0.772 37.891 38.460 0.337 0.000 1.177 273 Y HN -0.203 nan 8.280 nan 0.000 0.527 274 L N 2.217 123.518 121.223 0.131 0.000 2.295 274 L HA 0.501 4.840 4.340 -0.002 0.000 0.285 274 L C -0.610 176.248 176.870 -0.020 0.000 1.035 274 L CA -0.838 54.038 54.840 0.059 0.000 0.806 274 L CB 1.826 43.812 42.059 -0.121 0.000 1.214 274 L HN 0.074 nan 8.230 nan 0.000 0.426 275 Q N 2.610 122.415 119.800 0.010 0.000 2.339 275 Q HA 0.275 4.613 4.340 -0.002 0.000 0.268 275 Q C -0.839 175.144 176.000 -0.027 0.000 1.027 275 Q CA -0.486 55.323 55.803 0.010 0.000 0.759 275 Q CB 0.806 29.592 28.738 0.080 0.000 1.244 275 Q HN 0.387 nan 8.270 nan 0.000 0.464 276 H N 4.502 123.614 119.070 0.070 0.000 2.928 276 H HA 0.100 4.655 4.556 -0.002 0.000 0.338 276 H C 0.291 175.654 175.328 0.059 0.000 1.047 276 H CA 0.743 56.829 56.048 0.063 0.000 1.435 276 H CB 0.657 30.445 29.762 0.043 0.000 1.428 276 H HN 0.689 nan 8.280 nan 0.000 0.590 277 I N -0.015 120.664 120.570 0.181 0.000 2.979 277 I HA 0.173 4.342 4.170 -0.002 0.000 0.337 277 I C 0.916 177.107 176.117 0.124 0.000 1.453 277 I CA -0.465 60.910 61.300 0.125 0.000 0.891 277 I CB 0.616 38.688 38.000 0.121 0.000 1.887 277 I HN 0.279 nan 8.210 nan 0.000 0.546 278 E N 2.645 122.920 120.200 0.125 0.000 2.331 278 E HA -0.260 4.089 4.350 -0.002 0.000 0.199 278 E C 1.391 178.029 176.600 0.064 0.000 1.008 278 E CA 2.187 58.641 56.400 0.090 0.000 0.843 278 E CB -0.036 29.696 29.700 0.054 0.000 0.761 278 E HN 0.861 nan 8.360 nan 0.000 0.507 279 D N -1.622 118.814 120.400 0.059 0.000 2.363 279 D HA -0.087 4.552 4.640 -0.002 0.000 0.220 279 D C 1.598 177.930 176.300 0.053 0.000 0.994 279 D CA 0.452 54.479 54.000 0.045 0.000 0.890 279 D CB 0.234 41.055 40.800 0.034 0.000 0.906 279 D HN 0.159 nan 8.370 nan 0.000 0.530 280 V N -0.969 118.988 119.914 0.073 0.000 3.621 280 V HA 0.504 4.622 4.120 -0.002 0.000 0.263 280 V C 0.534 176.678 176.094 0.084 0.000 1.272 280 V CA 0.990 63.340 62.300 0.085 0.000 1.080 280 V CB 0.592 32.488 31.823 0.121 0.000 0.816 280 V HN 0.418 nan 8.190 nan 0.000 0.451 281 G N 0.124 108.974 108.800 0.082 0.000 2.473 281 G HA2 0.423 4.381 3.960 -0.002 0.000 0.298 281 G HA3 0.423 4.381 3.960 -0.002 0.000 0.298 281 G C -3.486 171.458 174.900 0.075 0.000 1.575 281 G CA -0.839 44.306 45.100 0.075 0.000 0.846 281 G HN -0.014 nan 8.290 nan 0.000 0.585 282 P HA 0.311 nan 4.420 nan 0.000 0.267 282 P C 1.114 178.457 177.300 0.071 0.000 1.205 282 P CA 1.743 64.878 63.100 0.058 0.000 0.765 282 P CB 1.053 32.779 31.700 0.043 0.000 0.828 283 G N 2.393 111.243 108.800 0.084 0.000 2.187 283 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.261 283 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.261 283 G C -0.075 174.897 174.900 0.120 0.000 1.000 283 G CA -0.168 44.994 45.100 0.103 0.000 0.718 283 G HN 0.438 nan 8.290 nan 0.000 0.519 284 L N -0.552 120.748 121.223 0.127 0.000 2.334 284 L HA 0.629 4.968 4.340 -0.002 0.000 0.277 284 L C 0.507 177.465 176.870 0.147 0.000 1.075 284 L CA -0.903 54.016 54.840 0.131 0.000 0.804 284 L CB 1.608 43.745 42.059 0.130 0.000 1.174 284 L HN 0.197 nan 8.230 nan 0.000 0.438 285 c N 3.192 121.869 118.600 0.127 0.000 2.712 285 c HA 0.600 5.169 4.570 -0.002 0.000 0.308 285 c C 0.167 174.367 174.090 0.183 0.000 1.201 285 c CA -0.922 55.464 56.329 0.095 0.000 1.554 285 c CB 1.938 44.440 42.510 -0.014 0.000 2.117 285 c HN 0.848 nan 8.230 nan 0.000 0.480 286 M N 2.100 121.829 119.600 0.215 0.000 2.409 286 M HA 0.715 5.193 4.480 -0.002 0.000 0.329 286 M C -1.376 175.114 176.300 0.318 0.000 1.180 286 M CA -0.130 55.381 55.300 0.351 0.000 1.053 286 M CB 0.627 33.460 32.600 0.388 0.000 1.586 286 M HN 0.434 nan 8.290 nan 0.000 0.461 287 L N 2.776 124.231 121.223 0.387 0.000 2.275 287 L HA 0.328 4.667 4.340 -0.002 0.000 0.288 287 L C 0.091 177.200 176.870 0.399 0.000 1.046 287 L CA -0.480 54.585 54.840 0.374 0.000 0.805 287 L CB 0.859 43.101 42.059 0.304 0.000 1.193 287 L HN 0.782 nan 8.230 nan 0.000 0.426 288 N N 5.510 124.442 118.700 0.388 0.000 3.259 288 N HA 0.350 5.088 4.740 -0.002 0.000 0.308 288 N C -0.719 174.928 175.510 0.228 0.000 1.334 288 N CA 0.267 53.547 53.050 0.382 0.000 1.202 288 N CB 0.110 38.811 38.487 0.356 0.000 1.485 288 N HN 0.459 nan 8.380 nan 0.000 0.549 289 I N 1.308 121.962 120.570 0.140 0.000 2.569 289 I HA 0.468 4.636 4.170 -0.002 0.000 0.290 289 I C -0.259 175.853 176.117 -0.008 0.000 1.088 289 I CA -0.923 60.399 61.300 0.036 0.000 1.047 289 I CB 2.065 40.070 38.000 0.008 0.000 1.237 289 I HN -0.016 nan 8.210 nan 0.000 0.421 290 I N 1.304 121.816 120.570 -0.097 0.000 3.095 290 I HA 0.869 5.038 4.170 -0.002 0.000 0.310 290 I C -0.378 175.705 176.117 -0.057 0.000 1.196 290 I CA -0.866 60.388 61.300 -0.078 0.000 0.985 290 I CB 2.329 40.092 38.000 -0.395 0.000 1.250 290 I HN 0.534 nan 8.210 nan 0.000 0.446 291 G N 3.250 112.045 108.800 -0.010 0.000 2.322 291 G HA2 0.631 4.590 3.960 -0.002 0.000 0.309 291 G HA3 0.631 4.590 3.960 -0.002 0.000 0.309 291 G C -1.505 173.334 174.900 -0.101 0.000 1.121 291 G CA -0.417 44.654 45.100 -0.050 0.000 0.886 291 G HN 0.573 nan 8.290 nan 0.000 0.447 292 L N 2.033 123.163 121.223 -0.155 0.000 2.470 292 L HA 0.514 4.852 4.340 -0.002 0.000 0.268 292 L C -1.317 175.330 176.870 -0.371 0.000 0.964 292 L CA -0.781 53.895 54.840 -0.274 0.000 0.839 292 L CB 2.266 44.155 42.059 -0.283 0.000 1.276 292 L HN 0.377 nan 8.230 nan 0.000 0.403 293 D N 3.738 123.885 120.400 -0.421 0.000 2.193 293 D HA 0.534 5.173 4.640 -0.002 0.000 0.249 293 D C -0.936 175.024 176.300 -0.567 0.000 1.034 293 D CA 0.419 54.219 54.000 -0.333 0.000 0.902 293 D CB 1.490 42.183 40.800 -0.179 0.000 1.182 293 D HN 0.240 nan 8.370 nan 0.000 0.436 294 F N -0.125 119.783 119.950 -0.069 0.000 2.650 294 F HA 0.278 4.804 4.527 -0.002 0.000 0.320 294 F C -1.386 174.382 175.800 -0.054 0.000 1.091 294 F CA -1.775 56.186 58.000 -0.065 0.000 0.962 294 F CB 0.787 39.734 39.000 -0.088 0.000 1.363 294 F HN 0.105 nan 8.300 nan 0.000 0.482 295 P HA -0.121 nan 4.420 nan 0.000 0.217 295 P C -0.543 176.791 177.300 0.057 0.000 1.148 295 P CA 1.418 64.564 63.100 0.078 0.000 0.834 295 P CB -0.003 31.733 31.700 0.059 0.000 0.783 296 V N -7.792 112.163 119.914 0.068 0.000 3.078 296 V HA 0.594 4.713 4.120 -0.002 0.000 0.311 296 V C -3.022 173.105 176.094 0.057 0.000 1.138 296 V CA -3.312 59.011 62.300 0.038 0.000 1.007 296 V CB 1.516 33.342 31.823 0.006 0.000 1.045 296 V HN -0.334 nan 8.190 nan 0.000 0.432 297 P HA 0.293 nan 4.420 nan 0.000 0.261 297 P C -0.452 176.859 177.300 0.018 0.000 1.183 297 P CA 0.895 64.008 63.100 0.022 0.000 0.761 297 P CB 0.229 31.950 31.700 0.036 0.000 0.785 298 T N 3.422 117.968 114.554 -0.014 0.000 2.933 298 T HA 0.580 4.929 4.350 -0.002 0.000 0.305 298 T C -0.914 173.719 174.700 -0.111 0.000 1.092 298 T CA -0.244 61.830 62.100 -0.042 0.000 1.008 298 T CB 0.702 69.404 68.868 -0.276 0.000 1.102 298 T HN -0.031 nan 8.240 nan 0.000 0.469 299 F N 1.497 121.360 119.950 -0.145 0.000 2.508 299 F HA 0.648 5.174 4.527 -0.002 0.000 0.325 299 F C 0.061 175.735 175.800 -0.210 0.000 1.090 299 F CA -1.280 56.629 58.000 -0.152 0.000 0.945 299 F CB 1.274 40.162 39.000 -0.187 0.000 1.156 299 F HN 0.322 nan 8.300 nan 0.000 0.463 300 I N 4.361 124.934 120.570 0.005 0.000 2.330 300 I HA 0.259 4.428 4.170 -0.002 0.000 0.289 300 I C -0.719 175.319 176.117 -0.133 0.000 1.001 300 I CA -0.481 60.777 61.300 -0.070 0.000 1.193 300 I CB 1.200 39.197 38.000 -0.005 0.000 1.345 300 I HN 0.364 nan 8.210 nan 0.000 0.461 301 L N 7.061 128.120 121.223 -0.273 0.000 2.375 301 L HA 0.341 4.680 4.340 -0.002 0.000 0.276 301 L C 1.054 177.832 176.870 -0.154 0.000 1.162 301 L CA -0.258 54.352 54.840 -0.384 0.000 0.991 301 L CB -0.095 41.398 42.059 -0.943 0.000 1.315 301 L HN 0.705 nan 8.230 nan 0.000 0.431 302 G N 0.508 109.281 108.800 -0.045 0.000 2.504 302 G HA2 -0.053 3.906 3.960 -0.002 0.000 0.257 302 G HA3 -0.053 3.906 3.960 -0.002 0.000 0.257 302 G C 0.747 175.674 174.900 0.045 0.000 1.451 302 G CA -0.183 44.917 45.100 0.001 0.000 1.059 302 G HN 0.556 nan 8.290 nan 0.000 0.550 303 D N 0.146 120.559 120.400 0.021 0.000 2.157 303 D HA -0.145 4.494 4.640 -0.002 0.000 0.191 303 D C 0.040 176.389 176.300 0.082 0.000 1.004 303 D CA 1.903 55.912 54.000 0.015 0.000 0.854 303 D CB -0.977 39.825 40.800 0.002 0.000 0.936 303 D HN 0.052 nan 8.370 nan 0.000 0.446 304 P HA -0.140 nan 4.420 nan 0.000 0.215 304 P C 1.522 178.929 177.300 0.179 0.000 1.157 304 P CA 1.062 64.291 63.100 0.216 0.000 0.874 304 P CB -0.343 31.529 31.700 0.286 0.000 0.790 305 F N -0.500 119.467 119.950 0.028 0.000 2.186 305 F HA -0.097 4.429 4.527 -0.002 0.000 0.299 305 F C 1.988 177.791 175.800 0.006 0.000 1.090 305 F CA 1.488 59.497 58.000 0.015 0.000 1.307 305 F CB -0.536 38.430 39.000 -0.055 0.000 1.019 305 F HN -0.228 nan 8.300 nan 0.000 0.489 306 M N -0.406 119.276 119.600 0.136 0.000 2.619 306 M HA -0.035 4.444 4.480 -0.002 0.000 0.251 306 M C 1.586 177.845 176.300 -0.069 0.000 1.106 306 M CA 0.568 55.892 55.300 0.041 0.000 1.086 306 M CB -0.135 32.498 32.600 0.055 0.000 1.465 306 M HN -0.044 nan 8.290 nan 0.000 0.506 307 R N 0.362 120.813 120.500 -0.082 0.000 2.200 307 R HA 0.018 4.357 4.340 -0.002 0.000 0.208 307 R C 1.896 178.096 176.300 -0.168 0.000 1.033 307 R CA 0.878 56.942 56.100 -0.059 0.000 1.000 307 R CB -0.193 30.173 30.300 0.111 0.000 0.906 307 R HN 0.426 nan 8.270 nan 0.000 0.462 308 K N -0.664 119.425 120.400 -0.517 0.000 2.244 308 K HA 0.038 4.357 4.320 -0.002 0.000 0.200 308 K C -0.338 175.773 176.600 -0.816 0.000 1.052 308 K CA 0.508 56.249 56.287 -0.910 0.000 0.980 308 K CB 0.443 31.945 32.500 -1.663 0.000 0.838 308 K HN -0.090 nan 8.250 nan 0.000 0.481 309 Y N 0.126 120.162 120.300 -0.440 0.000 2.352 309 Y HA 0.256 4.805 4.550 -0.002 0.000 0.339 309 Y C -0.373 175.486 175.900 -0.069 0.000 0.992 309 Y CA -1.465 56.459 58.100 -0.294 0.000 1.100 309 Y CB 0.971 39.074 38.460 -0.595 0.000 1.192 309 Y HN -0.070 nan 8.280 nan 0.000 0.458 310 F N 3.797 123.785 119.950 0.065 0.000 2.443 310 F HA 0.473 4.999 4.527 -0.001 0.000 0.353 310 F C 0.212 175.993 175.800 -0.031 0.000 1.101 310 F CA -0.489 57.560 58.000 0.082 0.000 1.226 310 F CB 0.587 39.679 39.000 0.154 0.000 1.140 310 F HN 0.512 nan 8.300 nan 0.000 0.557 311 T N 3.465 117.608 114.554 -0.686 0.000 2.876 311 T HA 0.724 5.073 4.350 -0.002 0.000 0.289 311 T C -1.195 172.928 174.700 -0.961 0.000 1.014 311 T CA -0.886 60.788 62.100 -0.710 0.000 0.986 311 T CB 1.347 69.994 68.868 -0.368 0.000 1.021 311 T HN 0.458 nan 8.240 nan 0.000 0.458 312 V N 2.946 122.261 119.914 -0.998 0.000 2.448 312 V HA 0.531 4.650 4.120 -0.002 0.000 0.295 312 V C -1.192 174.284 176.094 -1.030 0.000 1.025 312 V CA -0.856 60.962 62.300 -0.804 0.000 0.859 312 V CB 1.049 32.527 31.823 -0.575 0.000 0.988 312 V HN 0.889 nan 8.190 nan 0.000 0.431 313 F N 2.745 122.089 119.950 -1.010 0.000 2.311 313 F HA 0.406 4.931 4.527 -0.002 0.000 0.371 313 F C 0.349 175.550 175.800 -0.997 0.000 1.083 313 F CA -0.822 56.300 58.000 -1.463 0.000 1.113 313 F CB 0.955 38.226 39.000 -2.882 0.000 1.349 313 F HN 0.397 nan 8.300 nan 0.000 0.470 314 D N 2.627 122.891 120.400 -0.227 0.000 2.396 314 D HA 0.084 4.722 4.640 -0.002 0.000 0.225 314 D C 0.531 176.952 176.300 0.202 0.000 1.121 314 D CA -0.072 53.932 54.000 0.006 0.000 0.853 314 D CB 0.578 41.433 40.800 0.091 0.000 1.043 314 D HN 0.406 nan 8.370 nan 0.000 0.500 315 Y N 1.970 122.343 120.300 0.121 0.000 2.184 315 Y HA -0.136 4.413 4.550 -0.002 0.000 0.290 315 Y C 2.059 177.898 175.900 -0.101 0.000 1.129 315 Y CA 0.875 58.930 58.100 -0.076 0.000 1.144 315 Y CB 0.101 38.395 38.460 -0.277 0.000 0.995 315 Y HN 0.414 nan 8.280 nan 0.000 0.513 316 D N -0.228 120.260 120.400 0.146 0.000 2.123 316 D HA -0.170 4.468 4.640 -0.002 0.000 0.196 316 D C 1.012 177.404 176.300 0.153 0.000 0.992 316 D CA 1.332 55.401 54.000 0.115 0.000 0.833 316 D CB -0.311 40.542 40.800 0.088 0.000 0.954 316 D HN 0.408 nan 8.370 nan 0.000 0.455 317 N N 0.153 118.931 118.700 0.131 0.000 2.230 317 N HA -0.048 4.691 4.740 -0.002 0.000 0.202 317 N C -0.433 175.234 175.510 0.261 0.000 1.119 317 N CA -0.024 53.121 53.050 0.158 0.000 0.851 317 N CB 0.224 38.720 38.487 0.016 0.000 0.990 317 N HN 0.325 nan 8.380 nan 0.000 0.497 318 H N 0.413 119.639 119.070 0.259 0.000 2.592 318 H HA -0.148 4.407 4.556 -0.002 0.000 0.323 318 H C -0.045 175.377 175.328 0.156 0.000 1.117 318 H CA 1.010 57.188 56.048 0.217 0.000 1.120 318 H CB -1.544 28.238 29.762 0.032 0.000 1.561 318 H HN 0.400 nan 8.280 nan 0.000 0.409 319 S N -1.805 114.076 115.700 0.302 0.000 2.636 319 S HA 0.666 5.135 4.470 -0.002 0.000 0.268 319 S C -0.629 174.079 174.600 0.180 0.000 1.159 319 S CA -0.810 57.529 58.200 0.232 0.000 0.815 319 S CB 3.112 66.452 63.200 0.233 0.000 1.130 319 S HN 0.082 nan 8.310 nan 0.000 0.471 320 V N 1.073 120.985 119.914 -0.004 0.000 2.487 320 V HA 0.764 4.883 4.120 -0.002 0.000 0.298 320 V C 0.743 176.560 176.094 -0.461 0.000 1.028 320 V CA -0.016 62.067 62.300 -0.362 0.000 0.860 320 V CB 1.356 32.906 31.823 -0.456 0.000 0.991 320 V HN 1.225 nan 8.190 nan 0.000 0.427 321 G N 4.786 113.138 108.800 -0.747 0.000 2.367 321 G HA2 0.754 4.713 3.960 -0.002 0.000 0.314 321 G HA3 0.754 4.713 3.960 -0.002 0.000 0.314 321 G C -0.876 173.572 174.900 -0.753 0.000 1.130 321 G CA -0.393 44.030 45.100 -1.129 0.000 0.864 321 G HN 0.597 nan 8.290 nan 0.000 0.486 322 I N 0.783 121.019 120.570 -0.557 0.000 2.647 322 I HA 0.711 4.879 4.170 -0.002 0.000 0.295 322 I C 0.016 176.072 176.117 -0.102 0.000 1.078 322 I CA -0.830 60.251 61.300 -0.364 0.000 1.048 322 I CB 2.409 40.075 38.000 -0.556 0.000 1.239 322 I HN 0.686 nan 8.210 nan 0.000 0.421 323 A N 4.366 127.240 122.820 0.090 0.000 2.605 323 A HA 0.641 4.960 4.320 -0.002 0.000 0.294 323 A C -1.530 176.283 177.584 0.382 0.000 1.062 323 A CA -0.616 51.584 52.037 0.272 0.000 0.682 323 A CB 1.417 20.587 19.000 0.284 0.000 1.278 323 A HN 0.592 nan 8.150 nan 0.000 0.410 324 L N 1.728 123.147 121.223 0.326 0.000 2.513 324 L HA 0.485 4.824 4.340 -0.002 0.000 0.272 324 L C 0.820 177.801 176.870 0.186 0.000 1.187 324 L CA 0.947 55.869 54.840 0.136 0.000 0.895 324 L CB 0.347 42.457 42.059 0.085 0.000 1.147 324 L HN 1.116 nan 8.230 nan 0.000 0.483 325 A N 5.648 128.543 122.820 0.125 0.000 2.351 325 A HA 0.305 4.623 4.320 -0.002 0.000 0.257 325 A C 0.109 177.809 177.584 0.193 0.000 1.087 325 A CA -0.500 51.695 52.037 0.263 0.000 0.798 325 A CB 0.118 19.277 19.000 0.264 0.000 1.033 325 A HN 0.743 nan 8.150 nan 0.000 0.488 326 K N 1.543 122.086 120.400 0.238 0.000 2.349 326 K HA 0.099 4.418 4.320 -0.002 0.000 0.288 326 K C 0.566 177.286 176.600 0.201 0.000 1.058 326 K CA -0.184 56.188 56.287 0.142 0.000 0.953 326 K CB 1.031 33.559 32.500 0.046 0.000 0.997 326 K HN 0.662 nan 8.250 nan 0.000 0.477 327 K N 1.369 121.826 120.400 0.095 0.000 2.097 327 K HA -0.070 4.248 4.320 -0.002 0.000 0.206 327 K C 0.195 176.828 176.600 0.055 0.000 1.049 327 K CA 1.017 57.314 56.287 0.016 0.000 0.933 327 K CB 0.103 32.582 32.500 -0.035 0.000 0.717 327 K HN 0.499 nan 8.250 nan 0.000 0.442 328 N N 0.947 119.702 118.700 0.091 0.000 2.448 328 N HA 0.227 4.965 4.740 -0.002 0.000 0.279 328 N C -0.466 175.081 175.510 0.062 0.000 1.025 328 N CA -0.297 52.815 53.050 0.104 0.000 0.898 328 N CB 1.874 40.421 38.487 0.099 0.000 1.303 328 N HN -0.059 nan 8.380 nan 0.000 0.495 329 L N 0.000 121.259 121.223 0.059 0.000 2.949 329 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 329 L CA 0.000 54.815 54.840 -0.042 0.000 0.813 329 L CB 0.000 42.010 42.059 -0.082 0.000 0.961 329 L HN 0.000 nan 8.230 nan 0.000 0.502