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 2bgi_1_A DATA FIRST_RESID 16 DATA SEQUENCE PDAQTVTSVR HWTDTLFSFR VTRPQTLRFR SGEFVMIGLL DDNGKPIMRA DATA SEQUENCE YSIASPAWDE ELEFYSIKVP DGPLTSRLQH IKVGEQIILR PKPVGTLVID DATA SEQUENCE ALLPGKRLWF LATGTGIAPF ASLMREPEAY EKFDEVIMMH ACRTVAELEY DATA SEQUENCE GRQLVEALQE DPLIGELVEG KLKYYPTTTR EEFHHMGRIT DNLASGKVFE DATA SEQUENCE DLGIAPMNPE TDRAMVCGSL AFNVDVMKVL ESYGLREGAN SEPREFVVEK DATA SEQUENCE AFVGEGI 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 16 P HA 0.000 nan 4.420 nan 0.000 0.216 16 P C 0.000 177.302 177.300 0.003 0.000 1.155 16 P CA 0.000 63.102 63.100 0.003 0.000 0.800 16 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 17 D N 1.221 121.624 120.400 0.005 0.000 2.225 17 D HA 0.569 5.209 4.640 -0.000 0.000 0.248 17 D C -0.169 176.135 176.300 0.006 0.000 1.096 17 D CA 0.019 54.024 54.000 0.009 0.000 0.863 17 D CB 1.251 42.060 40.800 0.016 0.000 1.156 17 D HN 0.507 nan 8.370 nan 0.000 0.450 18 A N 3.008 125.831 122.820 0.006 0.000 2.301 18 A HA 0.508 4.828 4.320 -0.000 0.000 0.298 18 A C -0.368 177.224 177.584 0.014 0.000 1.185 18 A CA -0.629 51.410 52.037 0.002 0.000 0.830 18 A CB 0.579 19.578 19.000 -0.002 0.000 1.112 18 A HN 0.364 nan 8.150 nan 0.000 0.508 19 Q N 0.843 120.654 119.800 0.019 0.000 2.413 19 Q HA 0.488 4.828 4.340 -0.000 0.000 0.276 19 Q C -0.828 175.197 176.000 0.041 0.000 1.099 19 Q CA -0.453 55.373 55.803 0.039 0.000 0.814 19 Q CB 1.940 30.717 28.738 0.064 0.000 1.379 19 Q HN 0.684 nan 8.270 nan 0.000 0.436 20 T N 0.610 115.194 114.554 0.049 0.000 2.845 20 T HA 0.347 4.697 4.350 -0.000 0.000 0.288 20 T C 0.272 175.019 174.700 0.078 0.000 0.980 20 T CA -0.484 61.645 62.100 0.048 0.000 1.071 20 T CB 0.935 69.827 68.868 0.040 0.000 0.941 20 T HN 0.225 nan 8.240 nan 0.000 0.487 21 V N 4.179 124.136 119.914 0.072 0.000 2.521 21 V HA 0.138 4.257 4.120 -0.000 0.000 0.286 21 V C 1.732 177.891 176.094 0.108 0.000 1.034 21 V CA 0.276 62.647 62.300 0.119 0.000 1.045 21 V CB 0.812 32.677 31.823 0.070 0.000 0.974 21 V HN 1.195 nan 8.190 nan 0.000 0.480 22 T N -0.187 114.448 114.554 0.135 0.000 3.015 22 T HA 0.196 4.546 4.350 -0.000 0.000 0.250 22 T C 0.540 175.306 174.700 0.110 0.000 1.057 22 T CA 0.476 62.638 62.100 0.104 0.000 1.066 22 T CB 0.238 69.162 68.868 0.093 0.000 0.959 22 T HN 0.821 nan 8.240 nan 0.000 0.488 23 S N -0.371 115.420 115.700 0.151 0.000 2.552 23 S HA 0.678 5.148 4.470 -0.000 0.000 0.272 23 S C -1.666 173.067 174.600 0.221 0.000 1.150 23 S CA -0.838 57.453 58.200 0.152 0.000 0.849 23 S CB 2.014 65.293 63.200 0.132 0.000 1.113 23 S HN 0.282 nan 8.310 nan 0.000 0.458 24 V N 1.272 121.305 119.914 0.199 0.000 2.851 24 V HA 0.691 4.811 4.120 -0.000 0.000 0.307 24 V C -0.776 175.437 176.094 0.198 0.000 1.129 24 V CA -0.701 61.759 62.300 0.267 0.000 0.932 24 V CB 2.083 34.060 31.823 0.256 0.000 1.024 24 V HN 0.984 nan 8.190 nan 0.000 0.426 25 R N 2.285 122.904 120.500 0.199 0.000 2.538 25 R HA 0.549 4.889 4.340 -0.000 0.000 0.292 25 R C -1.050 175.181 176.300 -0.115 0.000 1.008 25 R CA -0.745 55.331 56.100 -0.041 0.000 0.896 25 R CB 2.160 32.327 30.300 -0.220 0.000 1.187 25 R HN 0.788 nan 8.270 nan 0.000 0.440 26 H N 0.432 119.332 119.070 -0.283 0.000 2.496 26 H HA 0.162 4.718 4.556 -0.000 0.000 0.342 26 H C -0.078 175.001 175.328 -0.415 0.000 1.170 26 H CA -0.135 55.825 56.048 -0.146 0.000 1.274 26 H CB 1.806 31.537 29.762 -0.051 0.000 1.538 26 H HN 0.657 nan 8.280 nan 0.000 0.542 27 W N -0.362 121.102 121.300 0.273 0.000 3.471 27 W HA 0.019 4.679 4.660 -0.000 0.000 0.230 27 W C 0.586 177.207 176.519 0.169 0.000 1.105 27 W CA 0.348 57.827 57.345 0.223 0.000 1.631 27 W CB 0.651 30.268 29.460 0.262 0.000 0.848 27 W HN 0.550 nan 8.180 nan 0.000 0.766 28 T N -2.928 111.840 114.554 0.357 0.000 2.681 28 T HA 0.132 4.482 4.350 -0.000 0.000 0.296 28 T C 0.369 175.171 174.700 0.171 0.000 1.157 28 T CA 0.012 62.244 62.100 0.220 0.000 1.025 28 T CB 1.388 70.364 68.868 0.180 0.000 1.441 28 T HN 0.015 nan 8.240 nan 0.000 0.504 29 D N 0.144 120.609 120.400 0.108 0.000 2.378 29 D HA -0.042 4.598 4.640 -0.000 0.000 0.222 29 D C 1.390 177.729 176.300 0.066 0.000 0.980 29 D CA 1.362 55.408 54.000 0.076 0.000 0.907 29 D CB -0.464 40.361 40.800 0.041 0.000 0.899 29 D HN 0.780 nan 8.370 nan 0.000 0.527 30 T N -2.722 111.878 114.554 0.075 0.000 3.111 30 T HA 0.412 4.762 4.350 -0.000 0.000 0.284 30 T C 0.361 175.097 174.700 0.060 0.000 0.983 30 T CA -0.584 61.543 62.100 0.044 0.000 0.900 30 T CB -0.071 68.793 68.868 -0.006 0.000 1.132 30 T HN 0.035 nan 8.240 nan 0.000 0.531 31 L N 1.989 123.293 121.223 0.134 0.000 2.455 31 L HA 0.832 5.172 4.340 -0.000 0.000 0.264 31 L C -1.323 175.740 176.870 0.321 0.000 0.968 31 L CA -1.374 53.534 54.840 0.113 0.000 0.827 31 L CB 2.289 44.389 42.059 0.068 0.000 1.317 31 L HN 0.350 nan 8.230 nan 0.000 0.407 32 F N 0.281 120.198 119.950 -0.055 0.000 2.668 32 F HA 0.878 5.405 4.527 -0.000 0.000 0.309 32 F C -0.818 175.080 175.800 0.163 0.000 1.117 32 F CA -1.010 56.963 58.000 -0.045 0.000 0.951 32 F CB 1.593 40.141 39.000 -0.753 0.000 1.323 32 F HN 0.372 nan 8.300 nan 0.000 0.451 33 S N 1.341 117.226 115.700 0.307 0.000 2.570 33 S HA 0.943 5.413 4.470 -0.000 0.000 0.286 33 S C -1.271 173.540 174.600 0.352 0.000 1.099 33 S CA -0.645 57.675 58.200 0.200 0.000 0.913 33 S CB 2.174 65.599 63.200 0.375 0.000 1.085 33 S HN 1.399 nan 8.310 nan 0.000 0.480 34 F N -1.415 118.617 119.950 0.137 0.000 2.668 34 F HA 0.810 5.337 4.527 -0.000 0.000 0.309 34 F C -0.923 174.979 175.800 0.170 0.000 1.117 34 F CA -1.297 56.803 58.000 0.168 0.000 0.951 34 F CB 1.321 40.425 39.000 0.172 0.000 1.323 34 F HN 0.633 nan 8.300 nan 0.000 0.451 35 R N 1.375 122.056 120.500 0.302 0.000 2.740 35 R HA 0.860 5.199 4.340 -0.000 0.000 0.282 35 R C -1.266 175.201 176.300 0.278 0.000 0.969 35 R CA -1.233 54.972 56.100 0.174 0.000 0.918 35 R CB 2.630 32.991 30.300 0.102 0.000 1.175 35 R HN 0.793 nan 8.270 nan 0.000 0.464 36 V N -2.052 118.001 119.914 0.231 0.000 3.078 36 V HA 0.598 4.718 4.120 -0.000 0.000 0.311 36 V C 0.132 176.307 176.094 0.136 0.000 1.138 36 V CA -1.035 61.399 62.300 0.224 0.000 1.007 36 V CB 1.853 33.860 31.823 0.306 0.000 1.045 36 V HN 0.911 nan 8.190 nan 0.000 0.432 37 T N 0.458 115.078 114.554 0.109 0.000 2.926 37 T HA 0.344 4.694 4.350 -0.000 0.000 0.307 37 T C 0.066 174.814 174.700 0.080 0.000 1.059 37 T CA -0.350 61.797 62.100 0.079 0.000 1.122 37 T CB 0.631 69.538 68.868 0.065 0.000 0.972 37 T HN 1.034 nan 8.240 nan 0.000 0.545 38 R N 2.671 123.211 120.500 0.066 0.000 2.312 38 R HA 0.351 4.691 4.340 -0.000 0.000 0.311 38 R C -2.721 173.617 176.300 0.062 0.000 1.004 38 R CA -2.144 53.996 56.100 0.066 0.000 0.902 38 R CB 0.469 30.810 30.300 0.068 0.000 1.073 38 R HN 0.465 nan 8.270 nan 0.000 0.457 39 P HA -0.008 nan 4.420 nan 0.000 0.267 39 P C 0.107 177.441 177.300 0.057 0.000 1.205 39 P CA -0.143 62.988 63.100 0.051 0.000 0.765 39 P CB 0.903 32.630 31.700 0.045 0.000 0.828 40 Q N 1.630 121.460 119.800 0.049 0.000 2.226 40 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 40 Q C 1.416 177.446 176.000 0.051 0.000 0.975 40 Q CA 1.796 57.629 55.803 0.050 0.000 0.866 40 Q CB -1.437 27.325 28.738 0.041 0.000 0.915 40 Q HN 0.366 nan 8.270 nan 0.000 0.440 41 T N 0.313 114.895 114.554 0.047 0.000 3.113 41 T HA 0.146 4.496 4.350 -0.000 0.000 0.256 41 T C 0.579 175.313 174.700 0.057 0.000 1.131 41 T CA -0.262 61.865 62.100 0.045 0.000 1.074 41 T CB -0.125 68.764 68.868 0.034 0.000 0.944 41 T HN 0.186 nan 8.240 nan 0.000 0.516 42 L N 3.164 124.430 121.223 0.072 0.000 2.361 42 L HA 0.403 4.743 4.340 -0.000 0.000 0.278 42 L C -0.530 176.437 176.870 0.161 0.000 1.113 42 L CA -0.201 54.699 54.840 0.101 0.000 0.849 42 L CB 0.194 42.307 42.059 0.091 0.000 1.155 42 L HN 0.094 nan 8.230 nan 0.000 0.452 43 R N 6.330 126.932 120.500 0.170 0.000 2.532 43 R HA 0.515 4.855 4.340 -0.000 0.000 0.297 43 R C -1.010 175.442 176.300 0.254 0.000 0.984 43 R CA -0.420 55.781 56.100 0.169 0.000 0.884 43 R CB 1.906 32.256 30.300 0.083 0.000 1.182 43 R HN 0.547 nan 8.270 nan 0.000 0.442 44 F N -0.982 118.967 119.950 -0.001 0.000 2.715 44 F HA 0.660 5.187 4.527 -0.000 0.000 0.318 44 F C -0.911 174.890 175.800 0.003 0.000 1.141 44 F CA -1.472 56.522 58.000 -0.010 0.000 0.950 44 F CB 1.371 40.356 39.000 -0.024 0.000 1.374 44 F HN 0.160 nan 8.300 nan 0.000 0.477 45 R N 0.999 121.524 120.500 0.043 0.000 2.445 45 R HA 0.544 4.884 4.340 -0.000 0.000 0.308 45 R C -0.768 175.564 176.300 0.053 0.000 0.961 45 R CA -1.044 55.021 56.100 -0.059 0.000 0.862 45 R CB 1.874 32.193 30.300 0.032 0.000 1.144 45 R HN 0.788 nan 8.270 nan 0.000 0.447 46 S N 1.178 116.842 115.700 -0.059 0.000 2.626 46 S HA 0.144 4.614 4.470 -0.000 0.000 0.303 46 S C 1.254 175.919 174.600 0.107 0.000 1.256 46 S CA 1.125 59.366 58.200 0.068 0.000 1.069 46 S CB 0.734 63.955 63.200 0.034 0.000 0.807 46 S HN 0.987 nan 8.310 nan 0.000 0.500 47 G N 2.685 111.548 108.800 0.105 0.000 2.278 47 G HA2 -0.171 3.788 3.960 -0.000 0.000 0.210 47 G HA3 -0.171 3.788 3.960 -0.000 0.000 0.210 47 G C -0.146 174.793 174.900 0.064 0.000 1.000 47 G CA -0.300 44.808 45.100 0.014 0.000 0.635 47 G HN 0.626 nan 8.290 nan 0.000 0.495 48 E N -0.002 120.287 120.200 0.147 0.000 2.371 48 E HA 0.565 4.915 4.350 -0.000 0.000 0.257 48 E C 0.104 176.767 176.600 0.105 0.000 1.134 48 E CA -0.060 56.408 56.400 0.113 0.000 0.919 48 E CB 0.554 30.316 29.700 0.104 0.000 1.025 48 E HN 0.573 nan 8.360 nan 0.000 0.438 49 F N -0.998 118.941 119.950 -0.017 0.000 2.598 49 F HA 0.703 5.230 4.527 -0.000 0.000 0.327 49 F C -0.800 174.999 175.800 -0.001 0.000 1.057 49 F CA -1.091 56.901 58.000 -0.013 0.000 0.957 49 F CB 0.812 39.812 39.000 -0.000 0.000 1.278 49 F HN 0.186 nan 8.300 nan 0.000 0.484 50 V N -0.326 119.760 119.914 0.288 0.000 3.159 50 V HA 0.570 4.690 4.120 -0.000 0.000 0.308 50 V C -0.791 175.472 176.094 0.283 0.000 1.190 50 V CA -1.270 61.115 62.300 0.142 0.000 1.037 50 V CB 1.933 33.785 31.823 0.048 0.000 1.060 50 V HN 0.916 nan 8.190 nan 0.000 0.437 51 M N 3.794 123.496 119.600 0.169 0.000 2.180 51 M HA 0.640 5.120 4.480 -0.000 0.000 0.358 51 M C -0.378 175.950 176.300 0.047 0.000 1.233 51 M CA -0.080 55.309 55.300 0.150 0.000 1.114 51 M CB 0.532 33.199 32.600 0.112 0.000 1.594 51 M HN 0.914 nan 8.290 nan 0.000 0.467 52 I N -0.656 119.912 120.570 -0.004 0.000 3.145 52 I HA 1.098 5.268 4.170 -0.000 0.000 0.313 52 I C -0.084 175.961 176.117 -0.119 0.000 1.122 52 I CA -0.678 60.532 61.300 -0.149 0.000 0.987 52 I CB 2.719 40.450 38.000 -0.448 0.000 1.236 52 I HN 0.671 nan 8.210 nan 0.000 0.453 53 G N 2.267 110.982 108.800 -0.141 0.000 2.348 53 G HA2 0.541 4.501 3.960 -0.000 0.000 0.296 53 G HA3 0.541 4.501 3.960 -0.000 0.000 0.296 53 G C -1.895 172.948 174.900 -0.096 0.000 1.258 53 G CA -0.846 44.196 45.100 -0.098 0.000 0.868 53 G HN 0.707 nan 8.290 nan 0.000 0.488 54 L N -0.845 120.340 121.223 -0.064 0.000 2.397 54 L HA 0.638 4.978 4.340 -0.000 0.000 0.251 54 L C -0.797 176.052 176.870 -0.034 0.000 1.064 54 L CA -0.978 53.828 54.840 -0.056 0.000 0.859 54 L CB 2.270 44.292 42.059 -0.061 0.000 1.468 54 L HN 0.389 nan 8.230 nan 0.000 0.411 55 L N 0.758 121.963 121.223 -0.030 0.000 2.309 55 L HA 0.336 4.676 4.340 -0.000 0.000 0.282 55 L C -0.443 176.417 176.870 -0.017 0.000 1.036 55 L CA -0.742 54.086 54.840 -0.020 0.000 0.806 55 L CB 1.454 43.502 42.059 -0.018 0.000 1.220 55 L HN 0.636 nan 8.230 nan 0.000 0.429 56 D N 0.160 120.552 120.400 -0.012 0.000 2.376 56 D HA -0.014 4.626 4.640 -0.000 0.000 0.268 56 D C 0.461 176.754 176.300 -0.011 0.000 1.252 56 D CA -0.366 53.628 54.000 -0.010 0.000 1.041 56 D CB 0.505 41.301 40.800 -0.007 0.000 1.109 56 D HN 0.400 nan 8.370 nan 0.000 0.552 57 D N -1.168 119.225 120.400 -0.010 0.000 2.264 57 D HA -0.098 4.542 4.640 -0.000 0.000 0.208 57 D C 0.687 176.981 176.300 -0.010 0.000 0.966 57 D CA 0.735 54.728 54.000 -0.012 0.000 0.864 57 D CB -0.219 40.574 40.800 -0.012 0.000 0.933 57 D HN 0.333 nan 8.370 nan 0.000 0.499 58 N N -0.020 118.675 118.700 -0.008 0.000 2.322 58 N HA 0.083 4.823 4.740 -0.000 0.000 0.194 58 N C 1.329 176.835 175.510 -0.007 0.000 1.126 58 N CA 0.550 53.596 53.050 -0.007 0.000 0.845 58 N CB 1.208 39.692 38.487 -0.005 0.000 0.976 58 N HN 0.195 nan 8.380 nan 0.000 0.475 59 G N 1.265 110.060 108.800 -0.008 0.000 2.162 59 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.260 59 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.260 59 G C 0.157 175.053 174.900 -0.007 0.000 0.976 59 G CA 0.222 45.317 45.100 -0.008 0.000 0.655 59 G HN 0.426 nan 8.290 nan 0.000 0.533 60 K N 1.202 121.599 120.400 -0.006 0.000 2.258 60 K HA 0.485 4.805 4.320 -0.000 0.000 0.284 60 K C -2.402 174.195 176.600 -0.005 0.000 1.051 60 K CA -1.991 54.294 56.287 -0.004 0.000 0.923 60 K CB 1.052 33.551 32.500 -0.002 0.000 1.046 60 K HN 0.019 nan 8.250 nan 0.000 0.474 61 P HA 0.076 nan 4.420 nan 0.000 0.271 61 P C -0.865 176.434 177.300 -0.002 0.000 1.216 61 P CA 0.135 63.232 63.100 -0.006 0.000 0.776 61 P CB 0.529 32.226 31.700 -0.004 0.000 0.881 62 I N 3.956 124.524 120.570 -0.004 0.000 2.390 62 I HA 0.311 4.481 4.170 -0.000 0.000 0.283 62 I C -0.085 176.035 176.117 0.006 0.000 1.016 62 I CA -0.385 60.917 61.300 0.003 0.000 1.151 62 I CB 0.719 38.719 38.000 0.001 0.000 1.293 62 I HN 0.096 nan 8.210 nan 0.000 0.458 63 M N 5.967 125.578 119.600 0.018 0.000 2.508 63 M HA 0.637 5.117 4.480 -0.000 0.000 0.327 63 M C -0.375 175.960 176.300 0.059 0.000 1.160 63 M CA -0.621 54.697 55.300 0.030 0.000 0.980 63 M CB 1.981 34.600 32.600 0.031 0.000 1.693 63 M HN 0.401 nan 8.290 nan 0.000 0.452 64 R N 0.441 121.000 120.500 0.099 0.000 2.707 64 R HA 0.718 5.058 4.340 -0.000 0.000 0.272 64 R C -1.140 175.278 176.300 0.197 0.000 1.011 64 R CA -0.830 55.350 56.100 0.134 0.000 0.893 64 R CB 1.933 32.342 30.300 0.182 0.000 1.233 64 R HN 0.855 nan 8.270 nan 0.000 0.464 65 A N 1.976 124.848 122.820 0.088 0.000 2.409 65 A HA 0.521 4.841 4.320 -0.000 0.000 0.262 65 A C -1.158 176.425 177.584 -0.002 0.000 1.113 65 A CA 0.299 52.374 52.037 0.063 0.000 0.790 65 A CB 0.087 18.905 19.000 -0.302 0.000 1.046 65 A HN 0.537 nan 8.150 nan 0.000 0.496 66 Y N 0.883 121.215 120.300 0.054 0.000 2.421 66 Y HA 0.331 4.881 4.550 -0.000 0.000 0.339 66 Y C 0.471 176.499 175.900 0.213 0.000 0.996 66 Y CA -0.254 57.891 58.100 0.075 0.000 1.046 66 Y CB 2.284 40.761 38.460 0.028 0.000 1.226 66 Y HN 0.674 nan 8.280 nan 0.000 0.445 67 S N 4.046 119.857 115.700 0.185 0.000 2.564 67 S HA 0.369 4.839 4.470 -0.000 0.000 0.278 67 S C 0.004 174.662 174.600 0.097 0.000 1.333 67 S CA -0.433 57.843 58.200 0.127 0.000 1.048 67 S CB 0.190 63.359 63.200 -0.051 0.000 0.900 67 S HN 0.418 nan 8.310 nan 0.000 0.505 68 I N 2.572 123.097 120.570 -0.076 0.000 2.396 68 I HA 0.135 4.305 4.170 -0.000 0.000 0.289 68 I C 1.097 177.030 176.117 -0.306 0.000 1.056 68 I CA -0.267 60.785 61.300 -0.414 0.000 1.365 68 I CB 0.961 38.604 38.000 -0.595 0.000 1.407 68 I HN 0.802 nan 8.210 nan 0.000 0.509 69 A N 4.791 127.372 122.820 -0.399 0.000 2.251 69 A HA 0.089 4.408 4.320 -0.000 0.000 0.209 69 A C 0.898 178.372 177.584 -0.183 0.000 1.187 69 A CA 0.104 52.012 52.037 -0.215 0.000 0.823 69 A CB -0.248 18.674 19.000 -0.130 0.000 0.846 69 A HN 0.703 nan 8.150 nan 0.000 0.486 70 S N 0.507 116.067 115.700 -0.234 0.000 2.549 70 S HA 0.652 5.122 4.470 -0.000 0.000 0.297 70 S C -2.897 171.636 174.600 -0.111 0.000 1.115 70 S CA -1.844 56.234 58.200 -0.203 0.000 1.059 70 S CB 1.820 64.872 63.200 -0.247 0.000 1.046 70 S HN 0.154 nan 8.310 nan 0.000 0.506 71 P HA 0.176 nan 4.420 nan 0.000 0.272 71 P C 0.678 177.777 177.300 -0.336 0.000 1.240 71 P CA -0.249 62.688 63.100 -0.273 0.000 0.791 71 P CB 0.552 31.983 31.700 -0.448 0.000 0.978 72 A N 2.520 125.089 122.820 -0.419 0.000 2.024 72 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 72 A C 1.858 179.273 177.584 -0.283 0.000 1.164 72 A CA 1.281 52.867 52.037 -0.751 0.000 0.643 72 A CB -1.499 17.072 19.000 -0.714 0.000 0.806 72 A HN 0.831 nan 8.150 nan 0.000 0.451 73 W N -0.352 120.865 121.300 -0.139 0.000 2.905 73 W HA 0.169 4.829 4.660 -0.000 0.000 0.251 73 W C -0.387 176.124 176.519 -0.013 0.000 1.305 73 W CA 0.147 57.454 57.345 -0.064 0.000 1.465 73 W CB -0.635 28.801 29.460 -0.040 0.000 1.122 73 W HN 0.204 nan 8.180 nan 0.000 0.659 74 D N 2.668 122.768 120.400 -0.500 0.000 2.383 74 D HA -0.014 4.626 4.640 -0.000 0.000 0.252 74 D C 0.815 177.057 176.300 -0.096 0.000 1.166 74 D CA 0.313 54.056 54.000 -0.430 0.000 0.879 74 D CB 1.225 41.689 40.800 -0.559 0.000 1.164 74 D HN 0.157 nan 8.370 nan 0.000 0.462 75 E N 2.030 122.225 120.200 -0.007 0.000 2.418 75 E HA -0.048 4.302 4.350 -0.000 0.000 0.197 75 E C 0.079 176.694 176.600 0.025 0.000 1.026 75 E CA 0.578 57.002 56.400 0.039 0.000 0.862 75 E CB 0.456 30.194 29.700 0.064 0.000 0.799 75 E HN 0.512 nan 8.360 nan 0.000 0.518 76 E N 0.267 120.459 120.200 -0.014 0.000 2.299 76 E HA 0.412 4.762 4.350 -0.000 0.000 0.265 76 E C -0.849 175.716 176.600 -0.058 0.000 0.911 76 E CA -0.603 55.792 56.400 -0.009 0.000 0.789 76 E CB 1.927 31.627 29.700 0.000 0.000 1.246 76 E HN -0.036 nan 8.360 nan 0.000 0.427 77 L N 1.616 122.804 121.223 -0.059 0.000 2.322 77 L HA 0.453 4.793 4.340 -0.000 0.000 0.279 77 L C -0.017 176.672 176.870 -0.303 0.000 1.036 77 L CA -0.354 54.359 54.840 -0.211 0.000 0.807 77 L CB 1.343 43.306 42.059 -0.161 0.000 1.226 77 L HN 0.533 nan 8.230 nan 0.000 0.433 78 E N 1.742 121.608 120.200 -0.556 0.000 2.256 78 E HA 0.627 4.977 4.350 -0.000 0.000 0.267 78 E C -1.805 174.225 176.600 -0.950 0.000 0.892 78 E CA -0.571 55.530 56.400 -0.499 0.000 0.775 78 E CB 1.801 31.352 29.700 -0.248 0.000 1.207 78 E HN 0.306 nan 8.360 nan 0.000 0.420 79 F N 2.169 121.798 119.950 -0.535 0.000 2.578 79 F HA 0.351 4.878 4.527 -0.000 0.000 0.311 79 F C -1.185 174.320 175.800 -0.492 0.000 1.094 79 F CA -0.813 56.832 58.000 -0.592 0.000 0.923 79 F CB 1.555 39.913 39.000 -1.070 0.000 1.230 79 F HN 0.394 nan 8.300 nan 0.000 0.450 80 Y N 2.182 122.317 120.300 -0.275 0.000 2.345 80 Y HA 0.615 5.165 4.550 -0.000 0.000 0.331 80 Y C -0.615 175.132 175.900 -0.255 0.000 0.959 80 Y CA -0.943 56.887 58.100 -0.450 0.000 1.204 80 Y CB 1.381 39.469 38.460 -0.621 0.000 1.135 80 Y HN 0.504 nan 8.280 nan 0.000 0.477 81 S N 6.272 121.609 115.700 -0.605 0.000 2.536 81 S HA 0.642 5.112 4.470 -0.000 0.000 0.298 81 S C -0.962 173.356 174.600 -0.470 0.000 1.083 81 S CA -0.640 57.276 58.200 -0.473 0.000 0.995 81 S CB 0.831 63.726 63.200 -0.509 0.000 1.058 81 S HN 0.681 nan 8.310 nan 0.000 0.488 82 I N 2.914 123.344 120.570 -0.234 0.000 2.886 82 I HA 0.458 4.628 4.170 -0.000 0.000 0.299 82 I C -0.496 175.672 176.117 0.085 0.000 1.044 82 I CA -0.014 61.208 61.300 -0.130 0.000 1.310 82 I CB 0.831 38.727 38.000 -0.174 0.000 1.441 82 I HN 0.655 nan 8.210 nan 0.000 0.578 83 K N 4.767 125.208 120.400 0.068 0.000 2.572 83 K HA 0.465 4.785 4.320 -0.000 0.000 0.244 83 K C -1.513 175.082 176.600 -0.008 0.000 0.965 83 K CA -0.614 55.718 56.287 0.076 0.000 0.943 83 K CB 1.625 34.153 32.500 0.045 0.000 1.154 83 K HN 0.295 nan 8.250 nan 0.000 0.447 84 V N 4.446 124.348 119.914 -0.019 0.000 2.432 84 V HA 0.209 4.329 4.120 -0.000 0.000 0.275 84 V C -2.157 173.915 176.094 -0.038 0.000 1.043 84 V CA -2.206 60.065 62.300 -0.048 0.000 0.925 84 V CB 1.046 32.833 31.823 -0.060 0.000 0.985 84 V HN 0.553 nan 8.190 nan 0.000 0.466 85 P HA 0.124 nan 4.420 nan 0.000 0.262 85 P C 0.161 177.447 177.300 -0.025 0.000 1.199 85 P CA 0.424 63.506 63.100 -0.029 0.000 0.763 85 P CB 0.166 31.849 31.700 -0.029 0.000 0.790 86 D N 0.582 120.972 120.400 -0.017 0.000 3.079 86 D HA -0.136 4.504 4.640 -0.000 0.000 0.214 86 D C 0.718 177.011 176.300 -0.012 0.000 1.145 86 D CA 1.501 55.494 54.000 -0.012 0.000 0.958 86 D CB -1.506 39.287 40.800 -0.012 0.000 1.117 86 D HN 0.585 nan 8.370 nan 0.000 0.416 87 G N 0.879 109.669 108.800 -0.016 0.000 2.343 87 G HA2 0.296 4.256 3.960 -0.000 0.000 0.254 87 G HA3 0.296 4.256 3.960 -0.000 0.000 0.254 87 G C -1.226 173.673 174.900 -0.001 0.000 1.277 87 G CA -0.745 44.349 45.100 -0.012 0.000 0.909 87 G HN -0.029 nan 8.290 nan 0.000 0.502 88 P HA -0.190 nan 4.420 nan 0.000 0.215 88 P C 1.938 179.244 177.300 0.010 0.000 1.163 88 P CA 0.637 63.740 63.100 0.005 0.000 0.894 88 P CB 0.234 31.938 31.700 0.007 0.000 0.791 89 L N -0.976 120.259 121.223 0.021 0.000 2.084 89 L HA -0.027 4.313 4.340 -0.000 0.000 0.202 89 L C 2.189 179.077 176.870 0.029 0.000 1.074 89 L CA 2.510 57.366 54.840 0.027 0.000 0.757 89 L CB -1.819 40.275 42.059 0.058 0.000 0.918 89 L HN 0.016 nan 8.230 nan 0.000 0.444 90 T N -2.981 111.604 114.554 0.053 0.000 3.035 90 T HA -0.101 4.249 4.350 -0.000 0.000 0.268 90 T C 1.918 176.600 174.700 -0.030 0.000 1.109 90 T CA 1.023 63.160 62.100 0.062 0.000 1.119 90 T CB -0.930 68.011 68.868 0.122 0.000 0.900 90 T HN 0.518 nan 8.240 nan 0.000 0.503 91 S N 1.429 117.111 115.700 -0.029 0.000 2.447 91 S HA -0.013 4.457 4.470 -0.000 0.000 0.233 91 S C 2.090 176.662 174.600 -0.046 0.000 1.006 91 S CA 0.272 58.444 58.200 -0.047 0.000 0.957 91 S CB -0.333 62.864 63.200 -0.006 0.000 0.773 91 S HN 0.631 nan 8.310 nan 0.000 0.507 92 R N -0.382 120.102 120.500 -0.027 0.000 2.121 92 R HA 0.379 4.719 4.340 -0.000 0.000 0.206 92 R C 2.146 178.409 176.300 -0.062 0.000 1.094 92 R CA 0.451 56.558 56.100 0.011 0.000 1.055 92 R CB -0.619 29.685 30.300 0.006 0.000 0.964 92 R HN 0.293 nan 8.270 nan 0.000 0.473 93 L N 2.614 123.791 121.223 -0.077 0.000 2.131 93 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 93 L C 2.332 179.070 176.870 -0.220 0.000 1.092 93 L CA 1.753 56.539 54.840 -0.089 0.000 0.759 93 L CB -0.422 41.651 42.059 0.023 0.000 0.903 93 L HN 0.219 nan 8.230 nan 0.000 0.435 94 Q N -2.218 117.320 119.800 -0.437 0.000 2.368 94 Q HA -0.220 4.120 4.340 -0.000 0.000 0.210 94 Q C 0.987 176.571 176.000 -0.693 0.000 0.982 94 Q CA 1.676 56.900 55.803 -0.964 0.000 0.884 94 Q CB -0.576 27.702 28.738 -0.766 0.000 0.933 94 Q HN 0.582 nan 8.270 nan 0.000 0.460 95 H N -0.336 118.589 119.070 -0.243 0.000 2.529 95 H HA 0.229 4.785 4.556 -0.000 0.000 0.277 95 H C 0.098 175.341 175.328 -0.142 0.000 1.004 95 H CA -0.633 55.314 56.048 -0.168 0.000 1.167 95 H CB 0.156 29.841 29.762 -0.127 0.000 1.445 95 H HN 0.207 nan 8.280 nan 0.000 0.554 96 I N 2.620 123.135 120.570 -0.093 0.000 2.710 96 I HA -0.073 4.097 4.170 -0.000 0.000 0.286 96 I C 0.121 176.207 176.117 -0.051 0.000 1.181 96 I CA 0.166 61.403 61.300 -0.105 0.000 1.430 96 I CB 0.278 38.131 38.000 -0.245 0.000 1.367 96 I HN -0.115 nan 8.210 nan 0.000 0.577 97 K N 5.742 126.121 120.400 -0.036 0.000 2.350 97 K HA 0.463 4.783 4.320 -0.000 0.000 0.241 97 K C -1.034 175.569 176.600 0.005 0.000 0.994 97 K CA -0.937 55.347 56.287 -0.006 0.000 0.839 97 K CB 1.517 34.010 32.500 -0.012 0.000 1.244 97 K HN 0.301 nan 8.250 nan 0.000 0.443 98 V N 1.173 121.104 119.914 0.028 0.000 2.788 98 V HA 0.110 4.230 4.120 -0.000 0.000 0.307 98 V C 1.541 177.648 176.094 0.022 0.000 1.069 98 V CA 2.002 64.326 62.300 0.039 0.000 1.173 98 V CB 0.212 32.063 31.823 0.046 0.000 0.925 98 V HN 1.110 nan 8.190 nan 0.000 0.492 99 G N 3.420 112.235 108.800 0.025 0.000 2.268 99 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.240 99 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.240 99 G C 0.154 175.057 174.900 0.005 0.000 1.010 99 G CA 0.237 45.346 45.100 0.015 0.000 0.618 99 G HN 0.657 nan 8.290 nan 0.000 0.516 100 E N 0.455 120.652 120.200 -0.005 0.000 2.312 100 E HA 0.602 4.952 4.350 -0.000 0.000 0.259 100 E C 0.200 176.788 176.600 -0.022 0.000 1.122 100 E CA -0.292 56.096 56.400 -0.020 0.000 0.922 100 E CB 0.570 30.249 29.700 -0.035 0.000 1.109 100 E HN 0.494 nan 8.360 nan 0.000 0.442 101 Q N 0.620 120.402 119.800 -0.031 0.000 2.399 101 Q HA 0.553 4.893 4.340 -0.000 0.000 0.276 101 Q C -0.490 175.476 176.000 -0.057 0.000 1.098 101 Q CA -0.677 55.108 55.803 -0.029 0.000 0.827 101 Q CB 2.267 30.997 28.738 -0.014 0.000 1.386 101 Q HN 0.487 nan 8.270 nan 0.000 0.443 102 I N -2.378 118.157 120.570 -0.058 0.000 3.023 102 I HA 0.622 4.792 4.170 -0.000 0.000 0.312 102 I C -0.773 175.308 176.117 -0.060 0.000 1.056 102 I CA -1.315 59.931 61.300 -0.091 0.000 1.033 102 I CB 1.433 39.349 38.000 -0.139 0.000 1.233 102 I HN 0.476 nan 8.210 nan 0.000 0.462 103 I N 2.845 123.371 120.570 -0.072 0.000 2.498 103 I HA 0.534 4.704 4.170 -0.000 0.000 0.301 103 I C -0.749 175.334 176.117 -0.058 0.000 0.984 103 I CA -0.733 60.538 61.300 -0.048 0.000 1.204 103 I CB 1.935 39.911 38.000 -0.040 0.000 1.362 103 I HN 0.471 nan 8.210 nan 0.000 0.471 104 L N 5.600 126.806 121.223 -0.029 0.000 2.493 104 L HA 0.472 4.812 4.340 -0.000 0.000 0.265 104 L C -0.782 176.087 176.870 -0.000 0.000 0.954 104 L CA -0.628 54.200 54.840 -0.021 0.000 0.844 104 L CB 1.959 44.017 42.059 -0.001 0.000 1.302 104 L HN 0.599 nan 8.230 nan 0.000 0.405 105 R N 6.659 127.162 120.500 0.005 0.000 2.230 105 R HA 0.392 4.732 4.340 -0.000 0.000 0.337 105 R C -2.102 174.200 176.300 0.004 0.000 1.063 105 R CA -1.565 54.540 56.100 0.008 0.000 0.935 105 R CB 0.856 31.164 30.300 0.014 0.000 1.121 105 R HN 0.360 nan 8.270 nan 0.000 0.486 106 P HA 0.002 nan 4.420 nan 0.000 0.246 106 P C -1.059 176.239 177.300 -0.003 0.000 1.675 106 P CA 0.256 63.359 63.100 0.004 0.000 0.908 106 P CB 0.070 31.782 31.700 0.019 0.000 1.890 107 K N 2.342 122.727 120.400 -0.024 0.000 2.626 107 K HA 0.320 4.640 4.320 -0.000 0.000 0.223 107 K C -2.508 174.035 176.600 -0.096 0.000 0.992 107 K CA -1.747 54.516 56.287 -0.039 0.000 1.024 107 K CB 2.342 34.821 32.500 -0.034 0.000 1.225 107 K HN 0.208 nan 8.250 nan 0.000 0.498 108 P HA 0.207 nan 4.420 nan 0.000 0.275 108 P C -0.094 177.063 177.300 -0.238 0.000 1.228 108 P CA -0.321 62.681 63.100 -0.163 0.000 0.786 108 P CB 1.224 32.908 31.700 -0.026 0.000 0.927 109 V N -2.352 117.281 119.914 -0.470 0.000 3.203 109 V HA 0.984 5.104 4.120 -0.000 0.000 0.305 109 V C -0.266 175.529 176.094 -0.499 0.000 1.361 109 V CA -0.391 61.622 62.300 -0.479 0.000 1.066 109 V CB 1.183 32.661 31.823 -0.576 0.000 1.085 109 V HN 1.029 nan 8.190 nan 0.000 0.456 110 G N -0.108 108.590 108.800 -0.170 0.000 2.362 110 G HA2 0.419 4.379 3.960 -0.000 0.000 0.656 110 G HA3 0.419 4.379 3.960 -0.000 0.000 0.656 110 G C 0.017 174.989 174.900 0.121 0.000 1.376 110 G CA 0.493 45.682 45.100 0.149 0.000 0.971 110 G HN 2.191 nan 8.290 nan 0.000 0.636 111 T N -1.460 113.187 114.554 0.154 0.000 3.023 111 T HA 0.307 4.657 4.350 -0.000 0.000 0.253 111 T C 1.363 176.137 174.700 0.123 0.000 1.038 111 T CA 0.239 62.410 62.100 0.118 0.000 0.962 111 T CB 0.021 68.958 68.868 0.115 0.000 1.018 111 T HN 0.553 nan 8.240 nan 0.000 0.521 112 L N 3.615 124.912 121.223 0.123 0.000 2.583 112 L HA 0.424 4.764 4.340 -0.000 0.000 0.239 112 L C -0.248 176.693 176.870 0.119 0.000 1.347 112 L CA -0.720 54.194 54.840 0.123 0.000 1.246 112 L CB -0.334 41.755 42.059 0.050 0.000 1.496 112 L HN 0.235 nan 8.230 nan 0.000 0.413 113 V N -2.409 117.583 119.914 0.130 0.000 2.604 113 V HA 0.388 4.508 4.120 -0.000 0.000 0.305 113 V C 1.156 177.344 176.094 0.158 0.000 1.043 113 V CA -0.731 61.646 62.300 0.127 0.000 0.888 113 V CB 2.306 34.188 31.823 0.099 0.000 0.995 113 V HN 0.321 nan 8.190 nan 0.000 0.429 114 I N 0.858 121.538 120.570 0.184 0.000 2.423 114 I HA -0.146 4.024 4.170 -0.000 0.000 0.254 114 I C 1.812 178.048 176.117 0.199 0.000 1.151 114 I CA 1.512 62.963 61.300 0.252 0.000 1.421 114 I CB -0.153 38.020 38.000 0.289 0.000 1.079 114 I HN 0.766 nan 8.210 nan 0.000 0.431 115 D N 1.102 121.579 120.400 0.129 0.000 2.309 115 D HA -0.107 4.533 4.640 -0.000 0.000 0.212 115 D C 1.953 178.307 176.300 0.089 0.000 0.968 115 D CA 1.128 55.181 54.000 0.089 0.000 0.882 115 D CB 0.060 40.897 40.800 0.062 0.000 0.918 115 D HN 0.370 nan 8.370 nan 0.000 0.503 116 A N -0.241 122.643 122.820 0.107 0.000 2.251 116 A HA 0.213 4.532 4.320 -0.000 0.000 0.209 116 A C 0.725 178.371 177.584 0.102 0.000 1.187 116 A CA 0.002 52.091 52.037 0.087 0.000 0.823 116 A CB 0.043 19.093 19.000 0.083 0.000 0.846 116 A HN 0.116 nan 8.150 nan 0.000 0.486 117 L N 0.319 121.638 121.223 0.160 0.000 2.365 117 L HA 0.449 4.789 4.340 -0.000 0.000 0.273 117 L C -0.546 176.449 176.870 0.208 0.000 1.000 117 L CA -0.785 54.179 54.840 0.206 0.000 0.819 117 L CB 1.940 44.186 42.059 0.311 0.000 1.284 117 L HN 0.104 nan 8.230 nan 0.000 0.418 118 L N 4.438 125.758 121.223 0.162 0.000 2.456 118 L HA 0.237 4.577 4.340 -0.000 0.000 0.272 118 L C -1.824 175.129 176.870 0.137 0.000 1.189 118 L CA -1.620 53.284 54.840 0.108 0.000 0.846 118 L CB 0.314 42.420 42.059 0.077 0.000 1.111 118 L HN 0.329 nan 8.230 nan 0.000 0.475 119 P HA 0.115 nan 4.420 nan 0.000 0.267 119 P C -0.302 176.998 177.300 0.000 0.000 1.200 119 P CA 0.077 63.059 63.100 -0.195 0.000 0.772 119 P CB 1.169 32.741 31.700 -0.213 0.000 0.855 120 G N 1.491 110.323 108.800 0.054 0.000 2.731 120 G HA2 0.390 4.350 3.960 -0.000 0.000 0.309 120 G HA3 0.390 4.350 3.960 -0.000 0.000 0.309 120 G C 0.090 175.115 174.900 0.209 0.000 1.273 120 G CA -0.342 44.880 45.100 0.202 0.000 0.798 120 G HN 0.493 nan 8.290 nan 0.000 0.509 121 K N -1.119 119.390 120.400 0.182 0.000 2.350 121 K HA 0.352 4.672 4.320 -0.000 0.000 0.196 121 K C 0.899 177.560 176.600 0.102 0.000 1.084 121 K CA 0.001 56.360 56.287 0.120 0.000 0.967 121 K CB 0.612 33.146 32.500 0.057 0.000 0.950 121 K HN 0.257 nan 8.250 nan 0.000 0.512 122 R N 1.114 121.663 120.500 0.083 0.000 2.476 122 R HA 0.342 4.682 4.340 -0.000 0.000 0.305 122 R C -1.908 174.308 176.300 -0.141 0.000 0.965 122 R CA -0.833 55.224 56.100 -0.072 0.000 0.867 122 R CB 1.419 31.675 30.300 -0.073 0.000 1.176 122 R HN 0.188 nan 8.270 nan 0.000 0.447 123 L N 5.514 126.490 121.223 -0.413 0.000 2.298 123 L HA 0.543 4.883 4.340 -0.000 0.000 0.284 123 L C -1.736 174.755 176.870 -0.631 0.000 1.013 123 L CA -0.390 54.087 54.840 -0.605 0.000 0.824 123 L CB 0.814 42.255 42.059 -1.031 0.000 1.221 123 L HN 0.572 nan 8.230 nan 0.000 0.418 124 W N 5.338 126.357 121.300 -0.468 0.000 2.433 124 W HA 0.495 5.155 4.660 -0.000 0.000 0.315 124 W C -0.723 175.601 176.519 -0.326 0.000 1.087 124 W CA -0.294 56.817 57.345 -0.389 0.000 1.205 124 W CB 0.887 30.229 29.460 -0.197 0.000 1.288 124 W HN 0.311 nan 8.180 nan 0.000 0.504 125 F N 4.451 124.273 119.950 -0.214 0.000 2.361 125 F HA 0.449 4.976 4.527 -0.000 0.000 0.364 125 F C 0.034 175.611 175.800 -0.370 0.000 1.117 125 F CA -1.087 56.471 58.000 -0.735 0.000 1.071 125 F CB 0.730 39.088 39.000 -1.070 0.000 1.188 125 F HN -0.138 nan 8.300 nan 0.000 0.464 126 L N 4.731 125.942 121.223 -0.020 0.000 2.295 126 L HA 0.766 5.105 4.340 -0.000 0.000 0.281 126 L C -0.267 176.853 176.870 0.417 0.000 1.018 126 L CA -0.504 54.478 54.840 0.237 0.000 0.841 126 L CB 1.203 43.394 42.059 0.220 0.000 1.218 126 L HN 0.643 nan 8.230 nan 0.000 0.424 127 A N 1.975 125.024 122.820 0.381 0.000 2.515 127 A HA 0.921 5.241 4.320 -0.000 0.000 0.296 127 A C -0.391 177.293 177.584 0.167 0.000 1.094 127 A CA -0.527 51.706 52.037 0.328 0.000 0.718 127 A CB 2.141 21.414 19.000 0.456 0.000 1.307 127 A HN 0.562 nan 8.150 nan 0.000 0.408 128 T N -1.178 113.319 114.554 -0.094 0.000 2.876 128 T HA 0.706 5.056 4.350 -0.000 0.000 0.289 128 T C 0.798 175.551 174.700 0.089 0.000 1.014 128 T CA 0.470 62.502 62.100 -0.114 0.000 0.986 128 T CB 1.092 69.667 68.868 -0.489 0.000 1.021 128 T HN 2.651 nan 8.240 nan 0.000 0.458 129 G N 2.759 111.644 108.800 0.143 0.000 2.634 129 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.309 129 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.309 129 G C 1.172 176.283 174.900 0.352 0.000 1.265 129 G CA 1.595 46.815 45.100 0.199 0.000 0.998 129 G HN 2.067 nan 8.290 nan 0.000 0.551 130 T N -0.830 113.825 114.554 0.168 0.000 3.155 130 T HA 0.255 4.605 4.350 -0.000 0.000 0.264 130 T C 2.310 177.090 174.700 0.133 0.000 1.160 130 T CA 1.434 63.613 62.100 0.131 0.000 1.075 130 T CB -0.384 68.401 68.868 -0.138 0.000 0.921 130 T HN 1.724 nan 8.240 nan 0.000 0.533 131 G N 1.317 110.185 108.800 0.112 0.000 2.535 131 G HA2 -0.043 3.916 3.960 -0.000 0.000 0.218 131 G HA3 -0.043 3.916 3.960 -0.000 0.000 0.218 131 G C 1.261 176.159 174.900 -0.003 0.000 1.122 131 G CA 0.334 45.447 45.100 0.022 0.000 0.769 131 G HN 0.631 nan 8.290 nan 0.000 0.549 132 I N 0.441 121.030 120.570 0.031 0.000 2.830 132 I HA 0.066 4.236 4.170 -0.000 0.000 0.263 132 I C 2.829 178.878 176.117 -0.113 0.000 1.230 132 I CA 0.738 62.005 61.300 -0.055 0.000 1.480 132 I CB 0.011 37.720 38.000 -0.485 0.000 1.095 132 I HN 0.221 nan 8.210 nan 0.000 0.455 133 A N 2.790 125.568 122.820 -0.071 0.000 1.870 133 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 133 A C 0.024 177.469 177.584 -0.232 0.000 1.224 133 A CA 2.388 54.377 52.037 -0.079 0.000 0.650 133 A CB -2.330 16.657 19.000 -0.022 0.000 0.836 133 A HN 0.413 nan 8.150 nan 0.000 0.454 134 P HA -0.126 nan 4.420 nan 0.000 0.222 134 P C 1.024 177.973 177.300 -0.586 0.000 1.147 134 P CA 1.057 63.841 63.100 -0.526 0.000 0.790 134 P CB -0.274 31.017 31.700 -0.682 0.000 0.780 135 F N -0.058 119.723 119.950 -0.282 0.000 2.664 135 F HA 0.197 4.724 4.527 -0.000 0.000 0.296 135 F C 2.578 178.241 175.800 -0.229 0.000 1.125 135 F CA 0.214 57.948 58.000 -0.444 0.000 1.444 135 F CB -0.612 38.119 39.000 -0.449 0.000 1.114 135 F HN -0.093 nan 8.300 nan 0.000 0.576 136 A N -0.639 122.144 122.820 -0.062 0.000 2.015 136 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 136 A C 2.269 179.817 177.584 -0.060 0.000 1.163 136 A CA 1.822 53.813 52.037 -0.076 0.000 0.646 136 A CB -0.724 18.244 19.000 -0.053 0.000 0.806 136 A HN 0.314 nan 8.150 nan 0.000 0.448 137 S N -0.489 115.166 115.700 -0.075 0.000 2.336 137 S HA -0.005 4.465 4.470 -0.000 0.000 0.216 137 S C 1.914 176.524 174.600 0.017 0.000 1.032 137 S CA 1.078 59.250 58.200 -0.048 0.000 0.973 137 S CB -0.441 62.737 63.200 -0.036 0.000 0.888 137 S HN 0.465 nan 8.310 nan 0.000 0.455 138 L N 1.080 122.300 121.223 -0.005 0.000 2.131 138 L HA -0.038 4.302 4.340 -0.000 0.000 0.210 138 L C 2.642 179.654 176.870 0.237 0.000 1.092 138 L CA 1.171 56.056 54.840 0.075 0.000 0.759 138 L CB -0.416 41.581 42.059 -0.103 0.000 0.903 138 L HN 0.401 nan 8.230 nan 0.000 0.435 139 M N -1.012 118.746 119.600 0.264 0.000 2.460 139 M HA -0.148 4.332 4.480 -0.000 0.000 0.263 139 M C 1.567 178.101 176.300 0.390 0.000 1.071 139 M CA 1.422 56.944 55.300 0.370 0.000 1.096 139 M CB -0.125 32.638 32.600 0.273 0.000 1.408 139 M HN 0.166 nan 8.290 nan 0.000 0.463 140 R N -0.261 120.414 120.500 0.291 0.000 2.432 140 R HA 0.087 4.426 4.340 -0.000 0.000 0.260 140 R C -0.059 176.533 176.300 0.487 0.000 0.935 140 R CA -0.086 56.224 56.100 0.349 0.000 1.080 140 R CB 0.314 30.728 30.300 0.190 0.000 1.155 140 R HN 0.045 nan 8.270 nan 0.000 0.531 141 E N 1.498 121.934 120.200 0.393 0.000 2.089 141 E HA 0.161 4.511 4.350 -0.000 0.000 0.284 141 E C -2.000 174.815 176.600 0.358 0.000 1.023 141 E CA -2.700 53.912 56.400 0.353 0.000 0.819 141 E CB 1.389 31.220 29.700 0.217 0.000 1.076 141 E HN -0.176 nan 8.360 nan 0.000 0.396 142 P HA -0.203 nan 4.420 nan 0.000 0.216 142 P C 0.756 178.188 177.300 0.219 0.000 1.150 142 P CA 1.235 64.481 63.100 0.244 0.000 0.843 142 P CB 0.286 32.021 31.700 0.059 0.000 0.787 143 E N -0.384 119.910 120.200 0.157 0.000 2.204 143 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 143 E C 1.875 178.553 176.600 0.131 0.000 0.990 143 E CA 0.996 57.463 56.400 0.112 0.000 0.821 143 E CB -0.452 29.305 29.700 0.094 0.000 0.750 143 E HN 0.104 nan 8.360 nan 0.000 0.477 144 A N -0.050 122.847 122.820 0.127 0.000 1.972 144 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 144 A C 1.281 178.815 177.584 -0.083 0.000 1.169 144 A CA 1.099 53.173 52.037 0.063 0.000 0.635 144 A CB -0.502 18.404 19.000 -0.156 0.000 0.810 144 A HN 0.409 nan 8.150 nan 0.000 0.446 145 Y N -1.016 119.380 120.300 0.160 0.000 2.457 145 Y HA 0.220 4.769 4.550 -0.000 0.000 0.263 145 Y C 2.062 177.990 175.900 0.047 0.000 1.164 145 Y CA 0.591 58.746 58.100 0.092 0.000 1.274 145 Y CB 0.145 38.637 38.460 0.052 0.000 1.097 145 Y HN 0.536 nan 8.280 nan 0.000 0.523 146 E N 0.759 121.034 120.200 0.124 0.000 2.152 146 E HA -0.058 4.292 4.350 -0.000 0.000 0.195 146 E C 1.873 178.422 176.600 -0.084 0.000 0.934 146 E CA 0.213 56.631 56.400 0.029 0.000 0.869 146 E CB 0.159 29.870 29.700 0.019 0.000 0.842 146 E HN 0.213 nan 8.360 nan 0.000 0.472 147 K N -0.740 119.538 120.400 -0.203 0.000 2.365 147 K HA 0.026 4.346 4.320 -0.000 0.000 0.199 147 K C -0.606 175.450 176.600 -0.908 0.000 1.045 147 K CA 0.472 56.422 56.287 -0.562 0.000 0.962 147 K CB 0.208 32.267 32.500 -0.735 0.000 0.759 147 K HN -0.058 nan 8.250 nan 0.000 0.469 148 F N -0.899 119.038 119.950 -0.022 0.000 2.613 148 F HA 0.243 4.770 4.527 -0.000 0.000 0.314 148 F C 0.538 176.320 175.800 -0.031 0.000 1.075 148 F CA -1.165 56.810 58.000 -0.042 0.000 0.945 148 F CB 1.576 40.523 39.000 -0.090 0.000 1.310 148 F HN -0.238 nan 8.300 nan 0.000 0.467 149 D N -0.054 120.435 120.400 0.148 0.000 2.262 149 D HA 0.053 4.693 4.640 -0.000 0.000 0.212 149 D C -0.143 176.201 176.300 0.074 0.000 0.964 149 D CA 1.005 55.058 54.000 0.087 0.000 0.875 149 D CB 0.460 41.288 40.800 0.045 0.000 0.996 149 D HN 0.574 nan 8.370 nan 0.000 0.497 150 E N 0.139 120.344 120.200 0.007 0.000 2.288 150 E HA 0.537 4.887 4.350 -0.000 0.000 0.268 150 E C -1.109 175.353 176.600 -0.231 0.000 0.885 150 E CA -0.704 55.648 56.400 -0.079 0.000 0.767 150 E CB 3.451 33.066 29.700 -0.141 0.000 1.220 150 E HN -0.272 nan 8.360 nan 0.000 0.427 151 V N 3.436 123.189 119.914 -0.268 0.000 2.483 151 V HA 0.334 4.454 4.120 -0.000 0.000 0.297 151 V C -0.716 175.093 176.094 -0.476 0.000 1.027 151 V CA -0.786 61.212 62.300 -0.503 0.000 0.855 151 V CB 1.460 32.993 31.823 -0.483 0.000 0.995 151 V HN 0.549 nan 8.190 nan 0.000 0.424 152 I N 5.523 125.685 120.570 -0.680 0.000 2.355 152 I HA 0.427 4.597 4.170 -0.000 0.000 0.288 152 I C -0.156 175.769 176.117 -0.320 0.000 0.999 152 I CA -0.641 60.320 61.300 -0.564 0.000 1.163 152 I CB 1.467 38.821 38.000 -1.078 0.000 1.316 152 I HN 0.646 nan 8.210 nan 0.000 0.454 153 M N 8.263 127.831 119.600 -0.052 0.000 2.080 153 M HA 0.414 4.894 4.480 -0.000 0.000 0.350 153 M C -0.931 175.519 176.300 0.250 0.000 1.143 153 M CA 0.178 55.568 55.300 0.150 0.000 1.064 153 M CB 0.534 33.303 32.600 0.281 0.000 1.429 153 M HN 0.416 nan 8.290 nan 0.000 0.418 154 M N 4.434 124.179 119.600 0.242 0.000 2.063 154 M HA 0.263 4.743 4.480 -0.000 0.000 0.348 154 M C -0.922 175.583 176.300 0.341 0.000 1.180 154 M CA -0.086 55.401 55.300 0.312 0.000 1.059 154 M CB 0.607 33.402 32.600 0.325 0.000 1.544 154 M HN 0.585 nan 8.290 nan 0.000 0.447 155 H N 2.311 121.489 119.070 0.181 0.000 2.646 155 H HA 0.664 5.220 4.556 -0.000 0.000 0.328 155 H C -1.470 173.901 175.328 0.071 0.000 0.998 155 H CA -0.649 55.490 56.048 0.151 0.000 1.225 155 H CB 1.185 31.070 29.762 0.205 0.000 1.457 155 H HN 0.811 nan 8.280 nan 0.000 0.505 156 A N 5.016 127.849 122.820 0.021 0.000 2.287 156 A HA 0.569 4.889 4.320 -0.000 0.000 0.317 156 A C -0.777 176.666 177.584 -0.234 0.000 1.220 156 A CA -0.420 51.557 52.037 -0.100 0.000 0.835 156 A CB 0.305 19.317 19.000 0.020 0.000 1.180 156 A HN 0.741 nan 8.150 nan 0.000 0.500 157 C N 0.688 119.820 119.300 -0.279 0.000 3.108 157 C HA 0.524 4.983 4.460 -0.000 0.000 0.321 157 C C 1.797 176.687 174.990 -0.167 0.000 1.357 157 C CA -0.695 58.179 59.018 -0.241 0.000 1.562 157 C CB 1.859 29.410 27.740 -0.316 0.000 2.003 157 C HN 1.093 nan 8.230 nan 0.000 0.460 158 R N 0.196 120.623 120.500 -0.123 0.000 2.073 158 R HA 0.037 4.377 4.340 -0.000 0.000 0.229 158 R C 0.792 177.024 176.300 -0.114 0.000 1.120 158 R CA 1.532 57.576 56.100 -0.093 0.000 0.967 158 R CB -0.241 30.021 30.300 -0.062 0.000 0.862 158 R HN 0.916 nan 8.270 nan 0.000 0.436 159 T N -3.740 110.735 114.554 -0.132 0.000 2.907 159 T HA 0.277 4.627 4.350 -0.000 0.000 0.290 159 T C 1.169 175.731 174.700 -0.230 0.000 1.066 159 T CA -0.951 61.061 62.100 -0.146 0.000 1.012 159 T CB 1.947 70.770 68.868 -0.075 0.000 1.184 159 T HN -0.217 nan 8.240 nan 0.000 0.522 160 V N 1.151 120.912 119.914 -0.256 0.000 2.427 160 V HA -0.036 4.084 4.120 -0.000 0.000 0.248 160 V C 3.101 179.114 176.094 -0.136 0.000 1.051 160 V CA 2.222 64.322 62.300 -0.332 0.000 1.048 160 V CB -1.494 30.190 31.823 -0.232 0.000 0.666 160 V HN 1.060 nan 8.190 nan 0.000 0.456 161 A N -0.253 122.545 122.820 -0.037 0.000 2.015 161 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 161 A C 2.108 179.742 177.584 0.083 0.000 1.163 161 A CA 1.566 53.641 52.037 0.064 0.000 0.646 161 A CB -0.396 18.660 19.000 0.094 0.000 0.806 161 A HN 0.640 nan 8.150 nan 0.000 0.448 162 E N -0.426 119.783 120.200 0.016 0.000 2.347 162 E HA 0.005 4.355 4.350 -0.000 0.000 0.196 162 E C 1.357 177.973 176.600 0.028 0.000 1.008 162 E CA 0.433 56.857 56.400 0.040 0.000 0.852 162 E CB -0.121 29.566 29.700 -0.022 0.000 0.783 162 E HN 0.627 nan 8.360 nan 0.000 0.505 163 L N 0.341 121.533 121.223 -0.051 0.000 2.529 163 L HA -0.006 4.334 4.340 -0.000 0.000 0.223 163 L C 2.235 179.126 176.870 0.036 0.000 1.113 163 L CA 0.129 54.960 54.840 -0.014 0.000 0.861 163 L CB 0.111 42.096 42.059 -0.123 0.000 1.012 163 L HN 0.016 nan 8.230 nan 0.000 0.461 164 E N 0.616 120.815 120.200 -0.002 0.000 2.070 164 E HA -0.318 4.032 4.350 -0.000 0.000 0.197 164 E C 2.015 178.377 176.600 -0.397 0.000 1.004 164 E CA 1.907 58.274 56.400 -0.055 0.000 0.805 164 E CB -0.352 29.433 29.700 0.142 0.000 0.744 164 E HN 0.440 nan 8.360 nan 0.000 0.451 165 Y N 0.041 119.765 120.300 -0.961 0.000 2.081 165 Y HA -0.183 4.367 4.550 -0.000 0.000 0.280 165 Y C 2.152 177.621 175.900 -0.718 0.000 1.163 165 Y CA 2.480 59.726 58.100 -1.422 0.000 1.135 165 Y CB -0.878 36.635 38.460 -1.579 0.000 0.970 165 Y HN 0.099 nan 8.280 nan 0.000 0.498 166 G N 0.117 108.611 108.800 -0.510 0.000 2.418 166 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.217 166 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.217 166 G C 1.813 176.455 174.900 -0.431 0.000 1.158 166 G CA 0.779 45.606 45.100 -0.456 0.000 0.771 166 G HN 0.423 nan 8.290 nan 0.000 0.545 167 R N 0.083 120.451 120.500 -0.220 0.000 2.083 167 R HA -0.095 4.245 4.340 -0.000 0.000 0.237 167 R C 2.667 178.836 176.300 -0.218 0.000 1.137 167 R CA 1.765 57.769 56.100 -0.159 0.000 0.951 167 R CB -0.337 30.029 30.300 0.110 0.000 0.851 167 R HN 0.416 nan 8.270 nan 0.000 0.434 168 Q N 0.372 120.047 119.800 -0.207 0.000 2.124 168 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 168 Q C 2.273 178.148 176.000 -0.210 0.000 0.977 168 Q CA 1.401 57.120 55.803 -0.139 0.000 0.850 168 Q CB -0.086 28.628 28.738 -0.039 0.000 0.901 168 Q HN 0.427 nan 8.270 nan 0.000 0.429 169 L N 0.073 121.070 121.223 -0.377 0.000 2.005 169 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 169 L C 2.192 178.901 176.870 -0.268 0.000 1.072 169 L CA 0.944 55.568 54.840 -0.360 0.000 0.744 169 L CB -0.197 41.531 42.059 -0.552 0.000 0.895 169 L HN 0.025 nan 8.230 nan 0.000 0.433 170 V N 0.449 120.149 119.914 -0.356 0.000 2.287 170 V HA -0.332 3.788 4.120 -0.000 0.000 0.248 170 V C 2.522 178.502 176.094 -0.189 0.000 1.053 170 V CA 2.242 64.347 62.300 -0.325 0.000 1.027 170 V CB -0.700 30.729 31.823 -0.658 0.000 0.646 170 V HN 0.619 nan 8.190 nan 0.000 0.447 171 E N 0.487 120.588 120.200 -0.165 0.000 2.085 171 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 171 E C 2.178 178.747 176.600 -0.052 0.000 0.994 171 E CA 1.560 57.917 56.400 -0.071 0.000 0.801 171 E CB -0.282 29.398 29.700 -0.034 0.000 0.743 171 E HN 0.559 nan 8.360 nan 0.000 0.453 172 A N 0.866 123.647 122.820 -0.064 0.000 1.972 172 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 172 A C 2.184 179.750 177.584 -0.031 0.000 1.169 172 A CA 1.171 53.187 52.037 -0.036 0.000 0.635 172 A CB -0.490 18.487 19.000 -0.038 0.000 0.810 172 A HN 0.331 nan 8.150 nan 0.000 0.446 173 L N -1.232 119.962 121.223 -0.048 0.000 2.068 173 L HA -0.168 4.172 4.340 -0.000 0.000 0.204 173 L C 2.764 179.606 176.870 -0.047 0.000 1.076 173 L CA 1.280 56.097 54.840 -0.038 0.000 0.753 173 L CB -0.545 41.492 42.059 -0.036 0.000 0.910 173 L HN 0.451 nan 8.230 nan 0.000 0.439 174 Q N -0.440 119.333 119.800 -0.046 0.000 2.311 174 Q HA -0.168 4.172 4.340 -0.000 0.000 0.203 174 Q C 1.568 177.553 176.000 -0.026 0.000 0.954 174 Q CA 0.872 56.654 55.803 -0.037 0.000 0.885 174 Q CB 0.149 28.874 28.738 -0.023 0.000 0.963 174 Q HN 0.339 nan 8.270 nan 0.000 0.471 175 E N 0.859 121.046 120.200 -0.021 0.000 2.452 175 E HA -0.014 4.336 4.350 -0.000 0.000 0.197 175 E C -0.125 176.468 176.600 -0.011 0.000 1.022 175 E CA -0.103 56.290 56.400 -0.011 0.000 0.890 175 E CB 0.325 30.023 29.700 -0.003 0.000 0.918 175 E HN 0.176 nan 8.360 nan 0.000 0.496 176 D N 0.309 120.700 120.400 -0.015 0.000 2.493 176 D HA -0.061 4.579 4.640 -0.000 0.000 0.240 176 D C -1.648 174.643 176.300 -0.016 0.000 1.142 176 D CA -1.249 52.745 54.000 -0.011 0.000 0.872 176 D CB 1.347 42.141 40.800 -0.011 0.000 1.173 176 D HN -0.054 nan 8.370 nan 0.000 0.467 177 P HA -0.147 nan 4.420 nan 0.000 0.215 177 P C 1.593 178.880 177.300 -0.022 0.000 1.157 177 P CA 1.084 64.176 63.100 -0.013 0.000 0.874 177 P CB 0.233 31.929 31.700 -0.007 0.000 0.790 178 L N -0.934 120.274 121.223 -0.025 0.000 1.950 178 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 178 L C 2.462 179.301 176.870 -0.051 0.000 1.079 178 L CA 1.673 56.491 54.840 -0.037 0.000 0.754 178 L CB -1.108 40.926 42.059 -0.041 0.000 0.889 178 L HN -0.063 nan 8.230 nan 0.000 0.433 179 I N -2.644 117.890 120.570 -0.060 0.000 3.427 179 I HA 0.173 4.342 4.170 -0.000 0.000 0.288 179 I C 1.367 177.436 176.117 -0.080 0.000 1.249 179 I CA 0.225 61.475 61.300 -0.083 0.000 1.421 179 I CB -0.691 37.243 38.000 -0.110 0.000 1.086 179 I HN 0.121 nan 8.210 nan 0.000 0.448 180 G N 3.053 111.819 108.800 -0.056 0.000 2.789 180 G HA2 0.244 4.204 3.960 -0.000 0.000 0.281 180 G HA3 0.244 4.204 3.960 -0.000 0.000 0.281 180 G C 0.481 175.355 174.900 -0.044 0.000 0.708 180 G CA 0.562 45.632 45.100 -0.049 0.000 2.067 180 G HN 0.862 nan 8.290 nan 0.000 0.554 181 E N -0.234 119.933 120.200 -0.055 0.000 1.143 181 E HA -0.170 4.180 4.350 -0.000 0.000 0.207 181 E C 1.188 177.753 176.600 -0.058 0.000 1.025 181 E CA -0.449 55.923 56.400 -0.046 0.000 0.914 181 E CB -0.759 28.919 29.700 -0.038 0.000 4.858 181 E HN 0.286 nan 8.360 nan 0.000 0.607 182 L N 1.757 122.934 121.223 -0.077 0.000 2.418 182 L HA 0.263 4.603 4.340 -0.000 0.000 0.218 182 L C 1.861 178.654 176.870 -0.130 0.000 1.125 182 L CA 0.975 55.760 54.840 -0.092 0.000 0.835 182 L CB 0.584 42.582 42.059 -0.101 0.000 0.953 182 L HN 0.237 nan 8.230 nan 0.000 0.454 183 V N -0.701 119.126 119.914 -0.145 0.000 2.992 183 V HA -0.006 4.114 4.120 -0.000 0.000 0.250 183 V C 1.098 177.134 176.094 -0.097 0.000 1.090 183 V CA 0.162 62.349 62.300 -0.189 0.000 1.101 183 V CB -0.231 31.473 31.823 -0.200 0.000 0.743 183 V HN 0.411 nan 8.190 nan 0.000 0.468 184 E N 0.001 120.162 120.200 -0.065 0.000 2.465 184 E HA 0.195 4.545 4.350 -0.000 0.000 0.260 184 E C 1.329 177.912 176.600 -0.029 0.000 0.980 184 E CA 0.842 57.221 56.400 -0.035 0.000 0.927 184 E CB 0.301 29.984 29.700 -0.029 0.000 0.934 184 E HN 0.416 nan 8.360 nan 0.000 0.459 185 G N 4.544 113.333 108.800 -0.018 0.000 2.320 185 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.242 185 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.242 185 G C 0.989 175.882 174.900 -0.012 0.000 1.033 185 G CA 0.663 45.752 45.100 -0.018 0.000 0.620 185 G HN 0.612 nan 8.290 nan 0.000 0.517 186 K N -0.735 119.666 120.400 0.002 0.000 2.168 186 K HA 0.372 4.692 4.320 -0.000 0.000 0.201 186 K C 0.837 177.503 176.600 0.110 0.000 1.049 186 K CA 0.456 56.780 56.287 0.062 0.000 0.974 186 K CB 0.344 32.888 32.500 0.073 0.000 0.792 186 K HN 0.300 nan 8.250 nan 0.000 0.463 187 L N 2.590 123.865 121.223 0.087 0.000 2.294 187 L HA 0.305 4.645 4.340 -0.000 0.000 0.283 187 L C -1.417 175.475 176.870 0.036 0.000 1.015 187 L CA -0.214 54.689 54.840 0.105 0.000 0.831 187 L CB 0.968 43.118 42.059 0.153 0.000 1.217 187 L HN 0.029 nan 8.230 nan 0.000 0.420 188 K N 5.595 125.988 120.400 -0.011 0.000 2.307 188 K HA 0.291 4.611 4.320 -0.000 0.000 0.263 188 K C -1.416 175.243 176.600 0.100 0.000 0.973 188 K CA -0.649 55.643 56.287 0.007 0.000 0.846 188 K CB 2.103 34.547 32.500 -0.094 0.000 1.100 188 K HN 0.341 nan 8.250 nan 0.000 0.438 189 Y N 2.820 123.128 120.300 0.014 0.000 2.335 189 Y HA 0.205 4.755 4.550 -0.000 0.000 0.339 189 Y C -1.409 174.565 175.900 0.123 0.000 0.987 189 Y CA -1.298 56.840 58.100 0.062 0.000 1.140 189 Y CB 0.561 39.056 38.460 0.058 0.000 1.173 189 Y HN 0.534 nan 8.280 nan 0.000 0.486 190 Y N 9.652 129.833 120.300 -0.197 0.000 2.837 190 Y HA 0.472 5.022 4.550 -0.000 0.000 0.356 190 Y C -2.683 173.036 175.900 -0.302 0.000 1.035 190 Y CA -2.888 55.044 58.100 -0.279 0.000 1.165 190 Y CB 0.670 39.047 38.460 -0.138 0.000 1.147 190 Y HN 0.456 nan 8.280 nan 0.000 0.628 191 P HA 0.335 nan 4.420 nan 0.000 0.282 191 P C -0.814 176.335 177.300 -0.251 0.000 1.249 191 P CA -0.079 62.785 63.100 -0.394 0.000 0.806 191 P CB 2.154 33.571 31.700 -0.471 0.000 0.984 192 T N -1.952 112.514 114.554 -0.147 0.000 2.883 192 T HA 0.653 5.003 4.350 -0.000 0.000 0.301 192 T C -0.360 174.257 174.700 -0.138 0.000 1.158 192 T CA -0.658 61.400 62.100 -0.070 0.000 1.007 192 T CB 1.267 70.111 68.868 -0.041 0.000 1.186 192 T HN 0.516 nan 8.240 nan 0.000 0.499 193 T N -1.506 112.988 114.554 -0.100 0.000 2.932 193 T HA 0.637 4.987 4.350 -0.000 0.000 0.289 193 T C 1.032 175.696 174.700 -0.060 0.000 1.039 193 T CA -0.170 61.835 62.100 -0.160 0.000 1.024 193 T CB 1.539 70.276 68.868 -0.219 0.000 1.090 193 T HN 0.967 nan 8.240 nan 0.000 0.496 194 T N -1.637 112.881 114.554 -0.059 0.000 3.010 194 T HA 0.343 4.693 4.350 -0.000 0.000 0.257 194 T C 1.279 175.969 174.700 -0.017 0.000 1.020 194 T CA -0.521 61.566 62.100 -0.022 0.000 0.938 194 T CB 0.154 69.013 68.868 -0.014 0.000 1.049 194 T HN 0.626 nan 8.240 nan 0.000 0.522 195 R N 0.613 121.094 120.500 -0.031 0.000 3.007 195 R HA 0.348 4.687 4.340 -0.000 0.000 0.162 195 R C 0.470 176.760 176.300 -0.016 0.000 1.083 195 R CA -0.320 55.767 56.100 -0.021 0.000 1.093 195 R CB 0.098 30.383 30.300 -0.025 0.000 1.305 195 R HN 0.351 nan 8.270 nan 0.000 0.511 196 E N 2.731 122.911 120.200 -0.032 0.000 2.414 196 E HA -0.048 4.301 4.350 -0.000 0.000 0.263 196 E C -0.589 176.021 176.600 0.018 0.000 1.000 196 E CA -0.067 56.324 56.400 -0.016 0.000 0.914 196 E CB 0.661 30.336 29.700 -0.042 0.000 0.948 196 E HN -0.016 nan 8.360 nan 0.000 0.444 197 E N 2.816 123.042 120.200 0.043 0.000 2.452 197 E HA 0.028 4.378 4.350 -0.000 0.000 0.261 197 E C -0.773 175.926 176.600 0.165 0.000 0.987 197 E CA 0.772 57.215 56.400 0.072 0.000 0.926 197 E CB 0.351 30.082 29.700 0.052 0.000 0.934 197 E HN 0.313 nan 8.360 nan 0.000 0.452 198 F N 1.568 121.463 119.950 -0.092 0.000 2.693 198 F HA 0.081 4.608 4.527 -0.000 0.000 0.309 198 F C 1.304 176.990 175.800 -0.189 0.000 1.129 198 F CA -0.888 57.014 58.000 -0.164 0.000 0.948 198 F CB 0.810 39.664 39.000 -0.242 0.000 1.315 198 F HN 0.506 nan 8.300 nan 0.000 0.447 199 H N 0.610 119.284 119.070 -0.661 0.000 2.489 199 H HA 0.011 4.567 4.556 -0.000 0.000 0.295 199 H C -0.528 174.419 175.328 -0.636 0.000 1.082 199 H CA 1.339 57.039 56.048 -0.580 0.000 1.295 199 H CB -0.265 29.139 29.762 -0.597 0.000 1.380 199 H HN 0.339 nan 8.280 nan 0.000 0.548 200 H N 0.059 118.819 119.070 -0.518 0.000 2.782 200 H HA 0.478 5.034 4.556 -0.000 0.000 0.347 200 H C -0.269 175.007 175.328 -0.087 0.000 1.038 200 H CA -0.507 55.392 56.048 -0.249 0.000 1.255 200 H CB 1.896 31.425 29.762 -0.388 0.000 1.623 200 H HN 0.133 nan 8.280 nan 0.000 0.525 201 M N 0.636 120.271 119.600 0.058 0.000 2.719 201 M HA 0.593 5.073 4.480 -0.000 0.000 0.291 201 M C -0.016 176.323 176.300 0.065 0.000 1.264 201 M CA -0.711 54.625 55.300 0.059 0.000 0.811 201 M CB 3.147 35.772 32.600 0.042 0.000 1.756 201 M HN 0.822 nan 8.290 nan 0.000 0.464 202 G N 1.011 109.842 108.800 0.052 0.000 2.617 202 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.686 202 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.686 202 G C -1.397 173.550 174.900 0.077 0.000 1.214 202 G CA -1.092 44.047 45.100 0.064 0.000 0.796 202 G HN 0.710 nan 8.290 nan 0.000 0.654 203 R N 0.398 120.945 120.500 0.078 0.000 2.594 203 R HA 0.415 4.755 4.340 -0.000 0.000 0.272 203 R C 1.717 178.094 176.300 0.128 0.000 1.074 203 R CA -0.349 55.815 56.100 0.107 0.000 1.105 203 R CB 0.722 31.084 30.300 0.103 0.000 1.008 203 R HN 0.485 nan 8.270 nan 0.000 0.472 204 I N 1.191 121.876 120.570 0.191 0.000 2.208 204 I HA -0.334 3.836 4.170 -0.000 0.000 0.245 204 I C 2.485 178.636 176.117 0.058 0.000 1.097 204 I CA 1.974 63.378 61.300 0.173 0.000 1.363 204 I CB -0.470 37.713 38.000 0.306 0.000 1.051 204 I HN 0.817 nan 8.210 nan 0.000 0.413 205 T N -1.920 112.659 114.554 0.042 0.000 2.746 205 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 205 T C 1.560 176.246 174.700 -0.024 0.000 1.039 205 T CA 1.557 63.633 62.100 -0.040 0.000 1.142 205 T CB -0.463 68.371 68.868 -0.057 0.000 0.866 205 T HN 0.236 nan 8.240 nan 0.000 0.444 206 D N 1.633 122.038 120.400 0.009 0.000 2.117 206 D HA -0.040 4.600 4.640 -0.000 0.000 0.198 206 D C 2.138 178.432 176.300 -0.009 0.000 0.982 206 D CA 0.852 54.856 54.000 0.006 0.000 0.828 206 D CB -0.458 40.358 40.800 0.026 0.000 0.967 206 D HN 0.344 nan 8.370 nan 0.000 0.464 207 N N 0.323 119.021 118.700 -0.003 0.000 2.396 207 N HA -0.020 4.720 4.740 -0.000 0.000 0.180 207 N C 1.950 177.331 175.510 -0.214 0.000 1.028 207 N CA 0.202 53.225 53.050 -0.044 0.000 0.893 207 N CB 0.061 38.584 38.487 0.059 0.000 0.967 207 N HN 0.266 nan 8.380 nan 0.000 0.440 208 L N 0.120 121.220 121.223 -0.205 0.000 2.102 208 L HA 0.079 4.419 4.340 -0.000 0.000 0.202 208 L C 2.332 179.169 176.870 -0.054 0.000 1.076 208 L CA 0.624 55.270 54.840 -0.323 0.000 0.761 208 L CB -0.348 41.589 42.059 -0.204 0.000 0.921 208 L HN 0.039 nan 8.230 nan 0.000 0.444 209 A N 0.061 122.888 122.820 0.012 0.000 1.933 209 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 209 A C 2.446 180.070 177.584 0.067 0.000 1.175 209 A CA 2.014 54.082 52.037 0.052 0.000 0.628 209 A CB -0.614 18.375 19.000 -0.017 0.000 0.814 209 A HN 0.504 nan 8.150 nan 0.000 0.444 210 S N -2.122 113.588 115.700 0.018 0.000 2.496 210 S HA 0.343 4.812 4.470 -0.000 0.000 0.224 210 S C 1.543 176.170 174.600 0.045 0.000 0.996 210 S CA 1.186 59.404 58.200 0.030 0.000 0.927 210 S CB -0.266 62.942 63.200 0.013 0.000 0.774 210 S HN 1.945 nan 8.310 nan 0.000 0.524 211 G N 1.776 110.561 108.800 -0.025 0.000 2.179 211 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.260 211 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.260 211 G C 0.730 175.555 174.900 -0.125 0.000 0.977 211 G CA 0.630 45.713 45.100 -0.028 0.000 0.641 211 G HN 0.590 nan 8.290 nan 0.000 0.533 212 K N 0.093 120.427 120.400 -0.110 0.000 2.074 212 K HA -0.000 4.320 4.320 -0.000 0.000 0.209 212 K C 2.514 179.056 176.600 -0.098 0.000 1.048 212 K CA 2.074 58.340 56.287 -0.034 0.000 0.926 212 K CB -0.283 32.240 32.500 0.038 0.000 0.713 212 K HN 0.555 nan 8.250 nan 0.000 0.444 213 V N 0.720 120.438 119.914 -0.327 0.000 2.407 213 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 213 V C 1.772 177.680 176.094 -0.310 0.000 1.055 213 V CA 1.658 63.634 62.300 -0.541 0.000 1.049 213 V CB -0.498 30.873 31.823 -0.752 0.000 0.662 213 V HN 0.285 nan 8.190 nan 0.000 0.455 214 F N 0.991 120.902 119.950 -0.066 0.000 2.134 214 F HA -0.078 4.449 4.527 -0.000 0.000 0.299 214 F C 2.464 178.251 175.800 -0.020 0.000 1.097 214 F CA 1.717 59.704 58.000 -0.023 0.000 1.264 214 F CB -1.107 37.873 39.000 -0.033 0.000 1.001 214 F HN 0.315 nan 8.300 nan 0.000 0.479 215 E N 0.481 120.775 120.200 0.156 0.000 2.047 215 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 215 E C 1.660 178.314 176.600 0.090 0.000 0.987 215 E CA 1.603 58.070 56.400 0.111 0.000 0.799 215 E CB -0.105 29.652 29.700 0.097 0.000 0.752 215 E HN 0.234 nan 8.360 nan 0.000 0.449 216 D N 0.576 121.027 120.400 0.086 0.000 2.144 216 D HA -0.139 4.501 4.640 -0.000 0.000 0.199 216 D C 1.973 178.320 176.300 0.079 0.000 0.984 216 D CA 0.901 54.981 54.000 0.133 0.000 0.834 216 D CB -0.082 40.877 40.800 0.265 0.000 0.955 216 D HN 0.298 nan 8.370 nan 0.000 0.465 217 L N -0.461 120.771 121.223 0.015 0.000 2.558 217 L HA 0.158 4.498 4.340 -0.000 0.000 0.225 217 L C 1.111 177.991 176.870 0.016 0.000 1.128 217 L CA 0.264 55.100 54.840 -0.006 0.000 0.868 217 L CB -0.198 41.815 42.059 -0.077 0.000 1.006 217 L HN 0.063 nan 8.230 nan 0.000 0.454 218 G N 2.158 110.984 108.800 0.044 0.000 2.298 218 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.287 218 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.287 218 G C -0.005 174.913 174.900 0.030 0.000 1.075 218 G CA 0.678 45.802 45.100 0.039 0.000 0.960 218 G HN 0.500 nan 8.290 nan 0.000 0.502 219 I N -3.397 117.206 120.570 0.055 0.000 3.108 219 I HA 0.937 5.107 4.170 -0.000 0.000 0.312 219 I C 0.464 176.581 176.117 0.001 0.000 1.095 219 I CA -1.324 59.993 61.300 0.029 0.000 1.000 219 I CB 1.867 39.889 38.000 0.038 0.000 1.229 219 I HN 0.461 nan 8.210 nan 0.000 0.454 220 A N 2.491 125.271 122.820 -0.067 0.000 2.366 220 A HA 0.659 4.979 4.320 -0.000 0.000 0.249 220 A C -2.392 174.949 177.584 -0.405 0.000 1.084 220 A CA -1.128 50.816 52.037 -0.156 0.000 0.794 220 A CB -0.851 18.077 19.000 -0.120 0.000 1.034 220 A HN 0.647 nan 8.150 nan 0.000 0.491 221 P HA 0.078 nan 4.420 nan 0.000 0.270 221 P C -0.031 176.670 177.300 -0.998 0.000 1.227 221 P CA -0.092 62.310 63.100 -1.163 0.000 0.788 221 P CB 0.283 31.637 31.700 -0.578 0.000 0.926 222 M N 2.892 121.664 119.600 -1.380 0.000 2.246 222 M HA 0.099 4.579 4.480 -0.000 0.000 0.350 222 M C -0.253 175.811 176.300 -0.394 0.000 1.406 222 M CA 0.451 55.295 55.300 -0.759 0.000 1.089 222 M CB -0.444 31.622 32.600 -0.889 0.000 1.782 222 M HN 0.391 nan 8.290 nan 0.000 0.457 223 N N 4.179 122.770 118.700 -0.182 0.000 2.242 223 N HA 0.548 5.287 4.740 -0.000 0.000 0.292 223 N C -2.838 172.670 175.510 -0.002 0.000 1.125 223 N CA -1.556 51.458 53.050 -0.060 0.000 0.783 223 N CB 1.570 40.023 38.487 -0.057 0.000 1.558 223 N HN 0.161 nan 8.380 nan 0.000 0.472 224 P HA -0.176 nan 4.420 nan 0.000 0.218 224 P C 0.768 178.097 177.300 0.047 0.000 1.146 224 P CA 1.194 64.323 63.100 0.049 0.000 0.813 224 P CB 0.333 32.061 31.700 0.047 0.000 0.778 225 E N -0.733 119.486 120.200 0.033 0.000 2.072 225 E HA -0.111 4.239 4.350 -0.000 0.000 0.190 225 E C 1.723 178.352 176.600 0.048 0.000 0.982 225 E CA 1.963 58.383 56.400 0.033 0.000 0.803 225 E CB -0.716 28.995 29.700 0.018 0.000 0.755 225 E HN 0.277 nan 8.360 nan 0.000 0.453 226 T N -2.868 111.715 114.554 0.050 0.000 2.971 226 T HA 0.192 4.542 4.350 -0.000 0.000 0.252 226 T C 0.269 175.037 174.700 0.112 0.000 1.022 226 T CA -0.409 61.734 62.100 0.071 0.000 0.980 226 T CB 0.197 69.092 68.868 0.045 0.000 1.044 226 T HN -0.136 nan 8.240 nan 0.000 0.501 227 D N 1.892 122.358 120.400 0.110 0.000 2.175 227 D HA 0.501 5.141 4.640 -0.000 0.000 0.248 227 D C -0.227 176.162 176.300 0.148 0.000 1.047 227 D CA -0.443 53.658 54.000 0.168 0.000 0.883 227 D CB 1.510 42.389 40.800 0.130 0.000 1.180 227 D HN 0.103 nan 8.370 nan 0.000 0.438 228 R N 0.343 120.942 120.500 0.167 0.000 2.771 228 R HA 0.801 5.141 4.340 -0.000 0.000 0.274 228 R C -1.097 175.274 176.300 0.118 0.000 0.987 228 R CA -0.950 55.217 56.100 0.111 0.000 0.908 228 R CB 2.155 32.470 30.300 0.024 0.000 1.213 228 R HN 0.506 nan 8.270 nan 0.000 0.468 229 A N 2.173 125.081 122.820 0.146 0.000 2.539 229 A HA 0.825 5.145 4.320 -0.000 0.000 0.296 229 A C -1.099 176.617 177.584 0.219 0.000 1.073 229 A CA -0.736 51.391 52.037 0.150 0.000 0.700 229 A CB 1.896 20.914 19.000 0.030 0.000 1.296 229 A HN 0.575 nan 8.150 nan 0.000 0.405 230 M N 1.784 121.526 119.600 0.236 0.000 2.259 230 M HA 0.488 4.968 4.480 -0.000 0.000 0.304 230 M C -1.344 175.152 176.300 0.325 0.000 1.019 230 M CA -0.693 54.807 55.300 0.333 0.000 0.922 230 M CB 2.120 35.005 32.600 0.475 0.000 1.600 230 M HN 0.366 nan 8.290 nan 0.000 0.433 231 V N 1.750 121.871 119.914 0.344 0.000 2.495 231 V HA 0.532 4.652 4.120 -0.000 0.000 0.298 231 V C -0.952 175.387 176.094 0.407 0.000 1.031 231 V CA -0.673 61.830 62.300 0.338 0.000 0.871 231 V CB 1.895 33.783 31.823 0.108 0.000 0.988 231 V HN 1.021 nan 8.190 nan 0.000 0.432 232 C N 4.298 123.907 119.300 0.515 0.000 2.571 232 C HA 0.906 5.366 4.460 -0.000 0.000 0.343 232 C C 0.404 175.499 174.990 0.174 0.000 1.082 232 C CA 0.509 59.693 59.018 0.275 0.000 1.339 232 C CB -0.169 27.622 27.740 0.084 0.000 1.893 232 C HN 1.237 nan 8.230 nan 0.000 0.445 233 G N 2.961 111.820 108.800 0.100 0.000 2.650 233 G HA2 0.636 4.596 3.960 -0.000 0.000 0.310 233 G HA3 0.636 4.596 3.960 -0.000 0.000 0.310 233 G C -0.379 174.334 174.900 -0.311 0.000 1.270 233 G CA 0.272 45.252 45.100 -0.200 0.000 0.810 233 G HN 1.337 nan 8.290 nan 0.000 0.493 234 S N -0.772 114.699 115.700 -0.381 0.000 2.587 234 S HA 0.177 4.647 4.470 -0.000 0.000 0.260 234 S C 1.576 176.081 174.600 -0.158 0.000 1.353 234 S CA 0.294 58.176 58.200 -0.530 0.000 0.995 234 S CB 0.943 64.110 63.200 -0.056 0.000 0.912 234 S HN 1.260 nan 8.310 nan 0.000 0.568 235 L N 1.707 122.839 121.223 -0.151 0.000 2.042 235 L HA 0.035 4.375 4.340 -0.000 0.000 0.210 235 L C 2.636 179.510 176.870 0.007 0.000 1.076 235 L CA 2.437 57.245 54.840 -0.054 0.000 0.749 235 L CB -1.664 40.371 42.059 -0.039 0.000 0.893 235 L HN 0.941 nan 8.230 nan 0.000 0.432 236 A N -1.070 121.774 122.820 0.039 0.000 1.933 236 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 236 A C 2.262 179.892 177.584 0.078 0.000 1.175 236 A CA 1.798 53.868 52.037 0.055 0.000 0.628 236 A CB -1.138 17.906 19.000 0.074 0.000 0.814 236 A HN 0.581 nan 8.150 nan 0.000 0.444 237 F N 1.518 121.447 119.950 -0.034 0.000 2.113 237 F HA -0.177 4.350 4.527 0.000 0.000 0.297 237 F C 1.945 177.722 175.800 -0.039 0.000 1.103 237 F CA 1.993 59.977 58.000 -0.026 0.000 1.248 237 F CB -0.341 38.648 39.000 -0.018 0.000 0.999 237 F HN 0.198 nan 8.300 nan 0.000 0.475 238 N N 0.730 119.415 118.700 -0.025 0.000 2.069 238 N HA -0.180 4.560 4.740 -0.000 0.000 0.191 238 N C 2.069 177.466 175.510 -0.188 0.000 1.031 238 N CA 1.896 54.861 53.050 -0.142 0.000 0.852 238 N CB -0.933 37.554 38.487 0.000 0.000 1.018 238 N HN 0.275 nan 8.380 nan 0.000 0.423 239 V N 1.734 121.585 119.914 -0.105 0.000 2.343 239 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 239 V C 1.691 177.703 176.094 -0.136 0.000 1.051 239 V CA 1.683 63.930 62.300 -0.087 0.000 1.036 239 V CB -0.458 31.341 31.823 -0.041 0.000 0.654 239 V HN 0.238 nan 8.190 nan 0.000 0.451 240 D N -0.062 120.240 120.400 -0.164 0.000 2.097 240 D HA -0.117 4.522 4.640 -0.000 0.000 0.197 240 D C 2.202 178.342 176.300 -0.267 0.000 0.984 240 D CA 1.281 55.175 54.000 -0.176 0.000 0.826 240 D CB -0.276 40.444 40.800 -0.135 0.000 0.973 240 D HN 0.318 nan 8.370 nan 0.000 0.460 241 V N 1.224 120.873 119.914 -0.441 0.000 2.343 241 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 241 V C 2.571 178.412 176.094 -0.422 0.000 1.051 241 V CA 1.293 63.297 62.300 -0.493 0.000 1.036 241 V CB -0.405 30.962 31.823 -0.759 0.000 0.654 241 V HN 0.201 nan 8.190 nan 0.000 0.451 242 M N -0.734 118.629 119.600 -0.396 0.000 2.108 242 M HA -0.247 4.233 4.480 -0.000 0.000 0.261 242 M C 2.325 178.465 176.300 -0.267 0.000 1.066 242 M CA 1.907 56.954 55.300 -0.421 0.000 1.107 242 M CB -0.464 32.033 32.600 -0.172 0.000 1.356 242 M HN 0.147 nan 8.290 nan 0.000 0.406 243 K N 0.111 120.405 120.400 -0.177 0.000 2.063 243 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 243 K C 1.763 178.275 176.600 -0.147 0.000 1.048 243 K CA 1.175 57.389 56.287 -0.122 0.000 0.928 243 K CB -0.789 31.648 32.500 -0.103 0.000 0.713 243 K HN 0.150 nan 8.250 nan 0.000 0.442 244 V N 0.955 120.761 119.914 -0.180 0.000 2.358 244 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 244 V C 2.117 178.145 176.094 -0.111 0.000 1.047 244 V CA 1.513 63.717 62.300 -0.161 0.000 1.035 244 V CB -0.424 31.320 31.823 -0.132 0.000 0.658 244 V HN 0.232 nan 8.190 nan 0.000 0.452 245 L N -0.289 120.821 121.223 -0.188 0.000 2.046 245 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 245 L C 2.568 179.434 176.870 -0.006 0.000 1.077 245 L CA 1.745 56.490 54.840 -0.159 0.000 0.747 245 L CB -0.665 41.061 42.059 -0.554 0.000 0.896 245 L HN 0.391 nan 8.230 nan 0.000 0.432 246 E N -0.110 120.079 120.200 -0.018 0.000 2.150 246 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 246 E C 2.183 178.776 176.600 -0.012 0.000 0.985 246 E CA 1.364 57.805 56.400 0.068 0.000 0.814 246 E CB -0.088 29.657 29.700 0.075 0.000 0.752 246 E HN 0.498 nan 8.360 nan 0.000 0.466 247 S N -0.306 115.326 115.700 -0.115 0.000 2.547 247 S HA -0.113 4.357 4.470 -0.000 0.000 0.235 247 S C 1.275 175.684 174.600 -0.318 0.000 0.980 247 S CA 0.565 58.626 58.200 -0.232 0.000 0.941 247 S CB -0.218 62.776 63.200 -0.342 0.000 0.763 247 S HN 0.340 nan 8.310 nan 0.000 0.532 248 Y N 0.676 120.953 120.300 -0.038 0.000 2.481 248 Y HA 0.423 4.973 4.550 -0.000 0.000 0.247 248 Y C 1.842 177.724 175.900 -0.029 0.000 1.151 248 Y CA -0.129 57.944 58.100 -0.046 0.000 1.238 248 Y CB 0.846 39.261 38.460 -0.076 0.000 1.179 248 Y HN 0.431 nan 8.280 nan 0.000 0.524 249 G N 0.208 109.072 108.800 0.106 0.000 2.194 249 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.236 249 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.236 249 G C -0.172 174.792 174.900 0.106 0.000 0.987 249 G CA -0.359 44.792 45.100 0.085 0.000 0.635 249 G HN 0.070 nan 8.290 nan 0.000 0.520 250 L N 0.971 122.291 121.223 0.161 0.000 2.417 250 L HA 0.674 5.014 4.340 -0.000 0.000 0.268 250 L C 1.057 178.093 176.870 0.278 0.000 1.158 250 L CA 0.244 55.221 54.840 0.229 0.000 0.819 250 L CB 0.720 42.978 42.059 0.333 0.000 1.112 250 L HN 0.283 nan 8.230 nan 0.000 0.458 251 R N 0.862 121.396 120.500 0.057 0.000 2.740 251 R HA 0.406 4.746 4.340 -0.000 0.000 0.282 251 R C -0.797 175.013 176.300 -0.817 0.000 0.969 251 R CA -0.918 55.065 56.100 -0.194 0.000 0.918 251 R CB 1.620 31.852 30.300 -0.114 0.000 1.175 251 R HN 0.559 nan 8.270 nan 0.000 0.464 252 E N 1.056 120.590 120.200 -1.110 0.000 2.344 252 E HA 0.225 4.575 4.350 -0.000 0.000 0.270 252 E C -0.389 175.912 176.600 -0.499 0.000 1.021 252 E CA -0.193 55.472 56.400 -1.225 0.000 0.887 252 E CB 0.776 30.076 29.700 -0.666 0.000 0.997 252 E HN 0.712 nan 8.360 nan 0.000 0.429 253 G N 2.385 110.970 108.800 -0.358 0.000 2.938 253 G HA2 0.803 4.763 3.960 -0.000 0.000 0.258 253 G HA3 0.803 4.763 3.960 -0.000 0.000 0.258 253 G C -1.168 173.689 174.900 -0.071 0.000 1.356 253 G CA -0.175 44.833 45.100 -0.153 0.000 1.052 253 G HN 0.769 nan 8.290 nan 0.000 0.550 254 A N -1.555 121.251 122.820 -0.024 0.000 2.564 254 A HA 0.579 4.899 4.320 -0.000 0.000 0.291 254 A C 0.581 178.177 177.584 0.020 0.000 1.102 254 A CA 0.044 52.084 52.037 0.006 0.000 0.660 254 A CB 0.677 19.677 19.000 0.001 0.000 1.283 254 A HN 0.637 nan 8.150 nan 0.000 0.430 255 N N 0.356 119.074 118.700 0.029 0.000 2.120 255 N HA -0.171 4.569 4.740 -0.000 0.000 0.188 255 N C 1.617 177.139 175.510 0.021 0.000 1.024 255 N CA 2.696 55.765 53.050 0.031 0.000 0.852 255 N CB -0.030 38.476 38.487 0.032 0.000 1.003 255 N HN 0.727 nan 8.380 nan 0.000 0.424 256 S N -1.955 113.753 115.700 0.014 0.000 2.603 256 S HA 0.059 4.529 4.470 -0.000 0.000 0.220 256 S C 0.271 174.874 174.600 0.004 0.000 0.967 256 S CA 0.156 58.361 58.200 0.009 0.000 0.920 256 S CB 0.120 63.324 63.200 0.007 0.000 0.773 256 S HN 0.352 nan 8.310 nan 0.000 0.529 257 E N 0.933 121.135 120.200 0.002 0.000 2.721 257 E HA 0.354 4.704 4.350 -0.000 0.000 0.392 257 E C -3.342 173.253 176.600 -0.008 0.000 1.068 257 E CA -1.589 54.808 56.400 -0.005 0.000 0.744 257 E CB 0.689 30.381 29.700 -0.013 0.000 1.593 257 E HN 0.070 nan 8.360 nan 0.000 0.382 258 P HA 0.206 nan 4.420 nan 0.000 0.267 258 P C -0.280 177.021 177.300 0.002 0.000 1.205 258 P CA 0.069 63.179 63.100 0.017 0.000 0.765 258 P CB 0.931 32.653 31.700 0.037 0.000 0.828 259 R N 2.183 122.676 120.500 -0.011 0.000 3.147 259 R HA 0.275 4.614 4.340 -0.000 0.000 0.139 259 R C 0.627 176.929 176.300 0.004 0.000 0.919 259 R CA -0.437 55.643 56.100 -0.034 0.000 0.577 259 R CB 0.019 30.249 30.300 -0.117 0.000 0.955 259 R HN 0.192 nan 8.270 nan 0.000 0.377 260 E N 0.047 120.228 120.200 -0.033 0.000 2.431 260 E HA 0.156 4.506 4.350 -0.000 0.000 0.200 260 E C -0.588 176.122 176.600 0.183 0.000 0.995 260 E CA 0.375 56.824 56.400 0.081 0.000 0.915 260 E CB 0.334 30.108 29.700 0.123 0.000 0.930 260 E HN 0.261 nan 8.360 nan 0.000 0.496 261 F N -1.435 118.545 119.950 0.050 0.000 2.693 261 F HA 0.644 5.171 4.527 -0.000 0.000 0.309 261 F C -1.252 174.586 175.800 0.063 0.000 1.129 261 F CA -1.956 56.075 58.000 0.052 0.000 0.948 261 F CB 0.849 39.863 39.000 0.024 0.000 1.315 261 F HN -0.238 nan 8.300 nan 0.000 0.447 262 V N 0.381 120.549 119.914 0.423 0.000 3.114 262 V HA 0.975 5.095 4.120 -0.000 0.000 0.308 262 V C -1.037 175.256 176.094 0.332 0.000 1.168 262 V CA -0.590 61.889 62.300 0.299 0.000 1.015 262 V CB 0.928 32.865 31.823 0.190 0.000 1.050 262 V HN 1.827 nan 8.190 nan 0.000 0.433 263 V N -0.691 119.373 119.914 0.249 0.000 3.078 263 V HA 0.949 5.069 4.120 -0.000 0.000 0.311 263 V C -0.924 175.248 176.094 0.130 0.000 1.138 263 V CA -0.439 61.978 62.300 0.194 0.000 1.007 263 V CB 1.905 33.824 31.823 0.159 0.000 1.045 263 V HN 1.373 nan 8.190 nan 0.000 0.432 264 E N 0.907 121.162 120.200 0.092 0.000 2.335 264 E HA 0.408 4.758 4.350 -0.000 0.000 0.280 264 E C -1.312 175.261 176.600 -0.045 0.000 0.918 264 E CA -0.855 55.559 56.400 0.024 0.000 0.765 264 E CB 2.302 32.013 29.700 0.018 0.000 1.218 264 E HN 0.827 nan 8.360 nan 0.000 0.425 265 K N 1.773 122.107 120.400 -0.110 0.000 2.401 265 K HA 0.226 4.546 4.320 -0.000 0.000 0.278 265 K C 0.478 176.903 176.600 -0.293 0.000 1.018 265 K CA 0.476 56.634 56.287 -0.215 0.000 0.981 265 K CB 1.130 33.500 32.500 -0.217 0.000 0.933 265 K HN 0.541 nan 8.250 nan 0.000 0.477 266 A N 3.921 126.489 122.820 -0.421 0.000 2.123 266 A HA 0.107 4.427 4.320 -0.000 0.000 0.214 266 A C 0.130 177.592 177.584 -0.204 0.000 1.152 266 A CA 0.708 52.554 52.037 -0.318 0.000 0.728 266 A CB -0.465 18.388 19.000 -0.246 0.000 0.814 266 A HN 0.709 nan 8.150 nan 0.000 0.464 267 F N -5.533 114.325 119.950 -0.153 0.000 2.944 267 F HA 0.532 5.059 4.527 -0.000 0.000 0.324 267 F C -1.280 174.456 175.800 -0.106 0.000 1.151 267 F CA -1.687 56.218 58.000 -0.159 0.000 0.883 267 F CB 0.542 39.452 39.000 -0.149 0.000 1.341 267 F HN -0.238 nan 8.300 nan 0.000 0.456 268 V N 1.849 121.887 119.914 0.207 0.000 2.481 268 V HA 0.831 4.951 4.120 -0.000 0.000 0.286 268 V C 0.614 176.843 176.094 0.225 0.000 1.042 268 V CA 0.404 62.778 62.300 0.122 0.000 0.928 268 V CB 0.361 32.212 31.823 0.048 0.000 0.986 268 V HN 1.763 nan 8.190 nan 0.000 0.462 269 G N 4.257 113.156 108.800 0.165 0.000 2.582 269 G HA2 -0.150 3.809 3.960 -0.000 0.000 0.222 269 G HA3 -0.150 3.809 3.960 -0.000 0.000 0.222 269 G C 0.258 175.307 174.900 0.248 0.000 1.311 269 G CA 0.196 45.391 45.100 0.158 0.000 0.915 269 G HN 0.630 nan 8.290 nan 0.000 0.528 270 E N 0.465 120.765 120.200 0.166 0.000 2.285 270 E HA 0.343 4.693 4.350 -0.000 0.000 0.194 270 E C 1.334 178.051 176.600 0.196 0.000 0.997 270 E CA 0.925 57.428 56.400 0.173 0.000 0.845 270 E CB -0.014 29.732 29.700 0.077 0.000 0.782 270 E HN 1.990 nan 8.360 nan 0.000 0.491 271 G N 1.647 110.435 108.800 -0.019 0.000 2.690 271 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.686 271 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.686 271 G C 0.036 174.754 174.900 -0.304 0.000 1.277 271 G CA -0.372 44.411 45.100 -0.529 0.000 0.799 271 G HN 0.243 nan 8.290 nan 0.000 0.613 272 I N 0.000 120.355 120.570 -0.359 0.000 2.984 272 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 272 I CA 0.000 61.181 61.300 -0.199 0.000 1.566 272 I CB 0.000 37.889 38.000 -0.184 0.000 1.214 272 I HN 0.000 nan 8.210 nan 0.000 0.494