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 3fv3_1_H DATA FIRST_RESID 1 DATA SEQUENCE DSISLSLINE GPSYASKVSV GSNKQQQTVI IDTGSSDFWV VDSNAQcGKG DATA SEQUENCE VDcKSSGTFT PSSSSSYKNL GAAFTIRYGD GSTSQGTWGK DTVTINGVSI DATA SEQUENCE TGQQIADVTQ TSVDQGILGI GYTSNEAVYD TSGRQTTPNY DNVPVTLKKQ DATA SEQUENCE GKIRTNAYSL YLNSPSAETG TIIFGGVDNA KYSGKLVAEQ VTSSQALTIS DATA SEQUENCE LASVNLKGSS FSFGDGALLD SGTTLTYFPS DFAAQLADKA GARLVQVARD DATA SEQUENCE QYLYFIDcNT DTSGTTVFNF GNGAKITVPN TEYVYQNGDG TcLWGIQPSD DATA SEQUENCE DTILGDNFLR HAYLLYNLDA NTISIAQVKY TTDSSISAV 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.333 176.300 0.054 0.000 2.045 1 D CA 0.000 54.022 54.000 0.037 0.000 0.868 1 D CB 0.000 40.819 40.800 0.032 0.000 0.688 2 S N 0.190 115.926 115.700 0.060 0.000 2.632 2 S HA 0.875 5.345 4.470 -0.000 0.000 0.289 2 S C -0.657 174.000 174.600 0.095 0.000 1.115 2 S CA -0.800 57.452 58.200 0.087 0.000 0.889 2 S CB 1.983 65.229 63.200 0.077 0.000 1.116 2 S HN 0.398 nan 8.310 nan 0.000 0.486 3 I N 1.743 122.400 120.570 0.145 0.000 2.468 3 I HA 0.324 4.494 4.170 -0.000 0.000 0.284 3 I C -0.380 175.839 176.117 0.171 0.000 1.038 3 I CA -0.454 60.936 61.300 0.150 0.000 1.083 3 I CB 1.983 40.082 38.000 0.165 0.000 1.223 3 I HN 0.545 nan 8.210 nan 0.000 0.443 4 S N 6.188 121.950 115.700 0.103 0.000 2.562 4 S HA 0.631 5.101 4.470 -0.000 0.000 0.275 4 S C -0.566 174.084 174.600 0.083 0.000 1.281 4 S CA -0.363 57.883 58.200 0.076 0.000 1.045 4 S CB 1.356 64.586 63.200 0.050 0.000 0.962 4 S HN 0.408 nan 8.310 nan 0.000 0.503 5 L N 2.843 124.106 121.223 0.066 0.000 2.438 5 L HA 0.501 4.841 4.340 -0.000 0.000 0.270 5 L C -0.157 176.731 176.870 0.031 0.000 0.972 5 L CA -0.150 54.727 54.840 0.062 0.000 0.831 5 L CB 1.993 44.124 42.059 0.120 0.000 1.273 5 L HN 0.597 nan 8.230 nan 0.000 0.405 6 S N 5.003 120.722 115.700 0.032 0.000 2.533 6 S HA 0.500 4.970 4.470 -0.000 0.000 0.282 6 S C -0.348 174.269 174.600 0.028 0.000 1.304 6 S CA -0.324 57.897 58.200 0.035 0.000 1.063 6 S CB -0.068 63.151 63.200 0.031 0.000 0.881 6 S HN 0.573 nan 8.310 nan 0.000 0.493 7 L N 6.196 127.447 121.223 0.048 0.000 2.272 7 L HA 0.486 4.826 4.340 -0.000 0.000 0.289 7 L C -0.295 176.641 176.870 0.109 0.000 1.032 7 L CA -0.527 54.362 54.840 0.083 0.000 0.810 7 L CB 1.097 43.217 42.059 0.101 0.000 1.205 7 L HN 0.594 nan 8.230 nan 0.000 0.422 8 I N 3.233 123.832 120.570 0.048 0.000 2.337 8 I HA 0.088 4.258 4.170 -0.000 0.000 0.291 8 I C 0.492 176.520 176.117 -0.148 0.000 1.046 8 I CA -0.299 60.984 61.300 -0.027 0.000 1.324 8 I CB 0.689 38.659 38.000 -0.050 0.000 1.409 8 I HN 0.535 nan 8.210 nan 0.000 0.494 9 N N 6.674 125.238 118.700 -0.226 0.000 2.406 9 N HA -0.003 4.737 4.740 -0.000 0.000 0.269 9 N C 0.388 175.654 175.510 -0.407 0.000 1.210 9 N CA 0.355 53.058 53.050 -0.579 0.000 0.966 9 N CB 0.356 38.634 38.487 -0.348 0.000 1.293 9 N HN 0.528 nan 8.380 nan 0.000 0.491 10 E N 1.969 121.910 120.200 -0.432 0.000 2.444 10 E HA 0.173 4.523 4.350 -0.000 0.000 0.191 10 E C 1.018 177.498 176.600 -0.200 0.000 1.041 10 E CA 0.049 56.306 56.400 -0.240 0.000 0.883 10 E CB 0.234 29.832 29.700 -0.171 0.000 1.024 10 E HN 0.825 nan 8.360 nan 0.000 0.470 11 G N 2.320 110.970 108.800 -0.250 0.000 4.045 11 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.261 11 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.261 11 G C -1.445 173.413 174.900 -0.069 0.000 1.772 11 G CA 0.042 45.062 45.100 -0.133 0.000 1.264 11 G HN 0.243 nan 8.290 nan 0.000 0.609 12 P HA 0.307 nan 4.420 nan 0.000 0.231 12 P C 0.649 177.955 177.300 0.009 0.000 1.168 12 P CA 1.861 64.991 63.100 0.050 0.000 0.779 12 P CB 0.576 32.312 31.700 0.060 0.000 0.844 13 S N -2.026 113.633 115.700 -0.068 0.000 2.671 13 S HA 0.575 5.045 4.470 -0.000 0.000 0.277 13 S C -1.856 172.644 174.600 -0.166 0.000 1.165 13 S CA -0.496 57.695 58.200 -0.016 0.000 0.822 13 S CB 0.792 63.981 63.200 -0.019 0.000 1.150 13 S HN -0.143 nan 8.310 nan 0.000 0.479 14 Y N 0.679 120.932 120.300 -0.078 0.000 2.364 14 Y HA 0.709 5.259 4.550 -0.000 0.000 0.340 14 Y C 0.267 176.108 175.900 -0.098 0.000 0.975 14 Y CA -0.565 57.483 58.100 -0.087 0.000 1.089 14 Y CB 1.864 40.265 38.460 -0.099 0.000 1.192 14 Y HN 0.751 nan 8.280 nan 0.000 0.454 15 A N 1.801 124.626 122.820 0.009 0.000 2.423 15 A HA 0.920 5.240 4.320 -0.000 0.000 0.304 15 A C -0.931 176.637 177.584 -0.027 0.000 1.104 15 A CA -0.666 51.350 52.037 -0.035 0.000 0.757 15 A CB 1.511 20.473 19.000 -0.064 0.000 1.313 15 A HN 0.579 nan 8.150 nan 0.000 0.423 16 S N -0.002 115.667 115.700 -0.051 0.000 2.599 16 S HA 0.468 4.938 4.470 -0.000 0.000 0.287 16 S C -0.911 173.659 174.600 -0.050 0.000 1.105 16 S CA -0.770 57.405 58.200 -0.042 0.000 0.899 16 S CB 1.611 64.784 63.200 -0.045 0.000 1.100 16 S HN 0.586 nan 8.310 nan 0.000 0.482 17 K N 1.404 121.785 120.400 -0.031 0.000 2.258 17 K HA 0.569 4.889 4.320 -0.000 0.000 0.284 17 K C -1.068 175.513 176.600 -0.031 0.000 1.051 17 K CA -0.349 55.924 56.287 -0.022 0.000 0.923 17 K CB 1.369 33.865 32.500 -0.008 0.000 1.046 17 K HN 0.287 nan 8.250 nan 0.000 0.474 18 V N 2.107 122.006 119.914 -0.026 0.000 2.760 18 V HA 0.335 4.455 4.120 -0.000 0.000 0.309 18 V C -1.106 175.009 176.094 0.034 0.000 1.077 18 V CA -0.473 61.809 62.300 -0.030 0.000 0.910 18 V CB 2.368 34.115 31.823 -0.127 0.000 1.008 18 V HN 0.780 nan 8.190 nan 0.000 0.424 19 S N 4.320 120.042 115.700 0.036 0.000 2.525 19 S HA 0.823 5.293 4.470 -0.000 0.000 0.290 19 S C -0.753 173.891 174.600 0.074 0.000 1.152 19 S CA -0.526 57.712 58.200 0.062 0.000 1.072 19 S CB 1.718 64.948 63.200 0.050 0.000 1.027 19 S HN 0.695 nan 8.310 nan 0.000 0.500 20 V N 1.666 121.627 119.914 0.079 0.000 2.656 20 V HA 0.936 5.056 4.120 -0.000 0.000 0.307 20 V C 0.426 176.639 176.094 0.197 0.000 1.051 20 V CA -0.066 62.242 62.300 0.014 0.000 0.893 20 V CB 0.977 32.588 31.823 -0.354 0.000 0.999 20 V HN 1.269 nan 8.190 nan 0.000 0.426 21 G N 3.219 112.134 108.800 0.193 0.000 2.603 21 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.686 21 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.686 21 G C 0.625 175.624 174.900 0.165 0.000 1.286 21 G CA 0.209 45.484 45.100 0.291 0.000 0.871 21 G HN 1.537 nan 8.290 nan 0.000 0.568 22 S N -0.360 115.424 115.700 0.141 0.000 2.402 22 S HA -0.135 4.335 4.470 -0.000 0.000 0.229 22 S C 1.616 176.258 174.600 0.070 0.000 1.021 22 S CA 1.877 60.129 58.200 0.087 0.000 0.974 22 S CB -0.244 62.999 63.200 0.071 0.000 0.800 22 S HN 1.666 nan 8.310 nan 0.000 0.484 23 N N 1.065 119.811 118.700 0.077 0.000 2.276 23 N HA 0.097 4.837 4.740 -0.000 0.000 0.212 23 N C -0.531 175.019 175.510 0.068 0.000 1.127 23 N CA -0.137 52.945 53.050 0.054 0.000 0.834 23 N CB -0.596 37.908 38.487 0.028 0.000 1.014 23 N HN 0.430 nan 8.380 nan 0.000 0.491 24 K N 0.776 121.231 120.400 0.091 0.000 3.689 24 K HA -0.215 4.105 4.320 -0.000 0.000 0.276 24 K C -0.880 175.776 176.600 0.094 0.000 0.932 24 K CA 0.518 56.856 56.287 0.086 0.000 0.758 24 K CB -1.373 31.160 32.500 0.055 0.000 1.500 24 K HN 0.582 nan 8.250 nan 0.000 0.448 25 Q N 1.336 121.224 119.800 0.146 0.000 2.293 25 Q HA 0.065 4.405 4.340 -0.000 0.000 0.263 25 Q C 0.094 176.172 176.000 0.131 0.000 1.002 25 Q CA 0.023 55.915 55.803 0.148 0.000 0.910 25 Q CB 1.057 29.941 28.738 0.243 0.000 1.185 25 Q HN 0.240 nan 8.270 nan 0.000 0.401 26 Q N 2.767 122.618 119.800 0.085 0.000 2.288 26 Q HA 0.046 4.386 4.340 -0.000 0.000 0.258 26 Q C -0.871 175.168 176.000 0.065 0.000 0.957 26 Q CA -0.227 55.614 55.803 0.063 0.000 0.919 26 Q CB 0.677 29.438 28.738 0.039 0.000 1.185 26 Q HN 0.429 nan 8.270 nan 0.000 0.408 27 Q N 2.417 122.254 119.800 0.062 0.000 2.342 27 Q HA 0.387 4.727 4.340 -0.000 0.000 0.267 27 Q C -1.020 174.990 176.000 0.017 0.000 1.038 27 Q CA -0.488 55.346 55.803 0.050 0.000 0.832 27 Q CB 2.172 30.956 28.738 0.076 0.000 1.323 27 Q HN 0.545 nan 8.270 nan 0.000 0.448 28 T N 1.789 116.340 114.554 -0.005 0.000 2.770 28 T HA 0.506 4.856 4.350 -0.000 0.000 0.297 28 T C 0.027 174.691 174.700 -0.061 0.000 0.997 28 T CA -0.533 61.548 62.100 -0.031 0.000 0.949 28 T CB 0.470 69.322 68.868 -0.027 0.000 0.941 28 T HN 0.441 nan 8.240 nan 0.000 0.457 29 V N 1.618 121.481 119.914 -0.084 0.000 2.876 29 V HA 0.679 4.799 4.120 -0.000 0.000 0.312 29 V C -0.239 175.768 176.094 -0.145 0.000 1.085 29 V CA -1.433 60.785 62.300 -0.136 0.000 0.945 29 V CB 1.457 33.209 31.823 -0.120 0.000 1.017 29 V HN 0.782 nan 8.190 nan 0.000 0.428 30 I N 4.322 124.792 120.570 -0.166 0.000 2.618 30 I HA 0.168 4.338 4.170 -0.000 0.000 0.284 30 I C -0.027 176.003 176.117 -0.145 0.000 1.146 30 I CA -0.022 61.198 61.300 -0.132 0.000 1.425 30 I CB 0.631 38.549 38.000 -0.136 0.000 1.383 30 I HN 0.437 nan 8.210 nan 0.000 0.562 31 I N 5.793 126.293 120.570 -0.116 0.000 2.322 31 I HA 0.116 4.286 4.170 -0.000 0.000 0.292 31 I C -0.124 175.900 176.117 -0.154 0.000 1.060 31 I CA 0.224 61.431 61.300 -0.156 0.000 1.309 31 I CB 0.326 38.228 38.000 -0.163 0.000 1.415 31 I HN 0.515 nan 8.210 nan 0.000 0.492 32 D N 4.328 124.632 120.400 -0.159 0.000 2.440 32 D HA 0.182 4.822 4.640 -0.000 0.000 0.252 32 D C 1.127 177.352 176.300 -0.124 0.000 1.180 32 D CA -0.340 53.593 54.000 -0.111 0.000 0.894 32 D CB 1.209 41.976 40.800 -0.055 0.000 1.111 32 D HN 0.598 nan 8.370 nan 0.000 0.544 33 T N -0.225 114.228 114.554 -0.169 0.000 3.072 33 T HA 0.062 4.412 4.350 -0.000 0.000 0.266 33 T C 1.609 176.290 174.700 -0.032 0.000 1.127 33 T CA 0.539 62.534 62.100 -0.176 0.000 1.107 33 T CB 0.127 68.805 68.868 -0.316 0.000 0.910 33 T HN 0.309 nan 8.240 nan 0.000 0.513 34 G N 0.853 109.662 108.800 0.015 0.000 3.088 34 G HA2 0.409 4.369 3.960 -0.000 0.000 0.217 34 G HA3 0.409 4.369 3.960 -0.000 0.000 0.217 34 G C 0.392 175.378 174.900 0.144 0.000 1.159 34 G CA 0.145 45.292 45.100 0.079 0.000 0.760 34 G HN 0.770 nan 8.290 nan 0.000 0.550 35 S N -2.028 113.767 115.700 0.158 0.000 2.685 35 S HA 0.671 5.141 4.470 -0.000 0.000 0.282 35 S C 0.034 174.757 174.600 0.205 0.000 1.159 35 S CA -0.283 58.065 58.200 0.246 0.000 0.833 35 S CB 1.924 65.380 63.200 0.426 0.000 1.151 35 S HN -0.099 nan 8.310 nan 0.000 0.485 36 S N 0.035 115.889 115.700 0.257 0.000 2.787 36 S HA 0.343 4.813 4.470 -0.000 0.000 0.255 36 S C -1.008 173.763 174.600 0.284 0.000 1.051 36 S CA -0.434 57.893 58.200 0.211 0.000 1.124 36 S CB 0.026 63.330 63.200 0.172 0.000 1.104 36 S HN 0.709 nan 8.310 nan 0.000 0.623 37 D N 1.195 121.842 120.400 0.412 0.000 2.248 37 D HA 0.314 4.954 4.640 -0.000 0.000 0.246 37 D C -1.323 175.258 176.300 0.470 0.000 1.027 37 D CA -0.349 53.968 54.000 0.528 0.000 0.853 37 D CB 1.570 42.757 40.800 0.646 0.000 1.243 37 D HN 0.075 nan 8.370 nan 0.000 0.462 38 F N 4.497 124.568 119.950 0.202 0.000 2.391 38 F HA 0.349 4.876 4.527 -0.000 0.000 0.359 38 F C -0.774 175.033 175.800 0.013 0.000 1.122 38 F CA -1.475 56.547 58.000 0.037 0.000 1.120 38 F CB 0.375 39.373 39.000 -0.004 0.000 1.142 38 F HN 0.339 nan 8.300 nan 0.000 0.483 39 W N 7.552 128.821 121.300 -0.052 0.000 2.864 39 W HA 0.740 5.400 4.660 0.000 0.000 0.343 39 W C -1.864 174.491 176.519 -0.273 0.000 1.109 39 W CA -1.418 55.708 57.345 -0.366 0.000 1.192 39 W CB 0.759 30.028 29.460 -0.318 0.000 1.426 39 W HN 0.502 nan 8.180 nan 0.000 0.529 40 V N 0.040 119.940 119.914 -0.023 0.000 2.769 40 V HA 0.632 4.752 4.120 -0.000 0.000 0.312 40 V C -0.532 175.740 176.094 0.297 0.000 1.061 40 V CA -1.176 61.096 62.300 -0.047 0.000 0.931 40 V CB 1.045 32.709 31.823 -0.265 0.000 1.010 40 V HN 0.410 nan 8.190 nan 0.000 0.433 41 V N 3.419 123.483 119.914 0.250 0.000 2.439 41 V HA 0.140 4.260 4.120 -0.000 0.000 0.271 41 V C 0.727 176.933 176.094 0.187 0.000 1.040 41 V CA 0.162 62.636 62.300 0.290 0.000 1.002 41 V CB 0.389 32.348 31.823 0.227 0.000 1.000 41 V HN 1.053 nan 8.190 nan 0.000 0.477 42 D N 3.847 124.337 120.400 0.151 0.000 2.443 42 D HA -0.028 4.612 4.640 -0.000 0.000 0.239 42 D C 1.424 177.748 176.300 0.040 0.000 1.136 42 D CA 0.555 54.602 54.000 0.078 0.000 0.879 42 D CB 1.362 42.180 40.800 0.030 0.000 1.195 42 D HN 0.684 nan 8.370 nan 0.000 0.443 43 S N 3.065 118.759 115.700 -0.009 0.000 2.419 43 S HA -0.237 4.233 4.470 -0.000 0.000 0.235 43 S C 1.305 175.895 174.600 -0.016 0.000 1.019 43 S CA 0.789 58.977 58.200 -0.019 0.000 0.982 43 S CB -0.005 63.159 63.200 -0.060 0.000 0.789 43 S HN 0.515 nan 8.310 nan 0.000 0.490 44 N N 1.709 120.395 118.700 -0.024 0.000 2.251 44 N HA 0.429 5.169 4.740 -0.000 0.000 0.217 44 N C 0.081 175.587 175.510 -0.006 0.000 1.124 44 N CA 0.197 53.235 53.050 -0.021 0.000 0.843 44 N CB 0.124 38.590 38.487 -0.035 0.000 1.024 44 N HN 0.561 nan 8.380 nan 0.000 0.501 45 A N 0.129 122.955 122.820 0.010 0.000 2.466 45 A HA 0.150 4.470 4.320 -0.000 0.000 0.238 45 A C 0.134 177.725 177.584 0.013 0.000 1.074 45 A CA 0.112 52.160 52.037 0.018 0.000 0.774 45 A CB 0.258 19.288 19.000 0.049 0.000 1.015 45 A HN 0.286 nan 8.150 nan 0.000 0.498 46 Q N 0.923 120.726 119.800 0.005 0.000 2.398 46 Q HA 0.256 4.596 4.340 -0.000 0.000 0.251 46 Q C -0.554 175.451 176.000 0.009 0.000 0.999 46 Q CA -0.143 55.662 55.803 0.004 0.000 0.874 46 Q CB 1.096 29.831 28.738 -0.005 0.000 1.215 46 Q HN 0.764 nan 8.270 nan 0.000 0.470 47 c N 1.471 120.083 118.600 0.020 0.000 2.700 47 c HA 0.375 4.945 4.570 -0.000 0.000 0.397 47 c C 1.562 175.663 174.090 0.019 0.000 1.301 47 c CA -0.591 55.755 56.329 0.029 0.000 2.219 47 c CB -0.076 42.457 42.510 0.038 0.000 2.699 47 c HN 0.887 nan 8.230 nan 0.000 0.669 48 G N 0.972 109.786 108.800 0.022 0.000 2.647 48 G HA2 0.154 4.114 3.960 -0.000 0.000 0.234 48 G HA3 0.154 4.114 3.960 -0.000 0.000 0.234 48 G C -0.154 174.757 174.900 0.018 0.000 1.252 48 G CA -0.359 44.751 45.100 0.017 0.000 0.846 48 G HN 0.897 nan 8.290 nan 0.000 0.589 49 K N 0.456 120.864 120.400 0.013 0.000 2.466 49 K HA 0.253 4.573 4.320 -0.000 0.000 0.278 49 K C 1.399 178.010 176.600 0.018 0.000 1.048 49 K CA 1.048 57.343 56.287 0.013 0.000 1.088 49 K CB -0.267 32.239 32.500 0.010 0.000 0.884 49 K HN 1.205 nan 8.250 nan 0.000 0.478 50 G N 2.220 111.030 108.800 0.018 0.000 2.155 50 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.257 50 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.257 50 G C -0.198 174.718 174.900 0.025 0.000 0.983 50 G CA 0.229 45.341 45.100 0.020 0.000 0.676 50 G HN 0.486 nan 8.290 nan 0.000 0.528 51 V N 0.660 120.591 119.914 0.029 0.000 2.417 51 V HA 0.502 4.622 4.120 -0.000 0.000 0.291 51 V C -0.164 175.952 176.094 0.037 0.000 1.024 51 V CA -0.543 61.779 62.300 0.037 0.000 0.861 51 V CB 1.896 33.748 31.823 0.047 0.000 0.985 51 V HN 0.288 nan 8.190 nan 0.000 0.436 52 D N 3.761 124.182 120.400 0.036 0.000 2.500 52 D HA 0.148 4.788 4.640 -0.000 0.000 0.219 52 D C 0.958 177.285 176.300 0.045 0.000 1.137 52 D CA -0.420 53.600 54.000 0.033 0.000 0.946 52 D CB 0.589 41.404 40.800 0.024 0.000 1.022 52 D HN 0.715 nan 8.370 nan 0.000 0.518 53 c N 2.316 120.951 118.600 0.058 0.000 2.697 53 c HA 0.381 4.951 4.570 -0.000 0.000 0.267 53 c C 1.155 175.292 174.090 0.078 0.000 1.278 53 c CA -0.575 55.805 56.329 0.085 0.000 1.708 53 c CB -0.811 41.769 42.510 0.117 0.000 1.860 53 c HN 0.408 nan 8.230 nan 0.000 0.589 54 K N 0.566 120.998 120.400 0.053 0.000 2.478 54 K HA 0.211 4.531 4.320 -0.000 0.000 0.205 54 K C 1.307 177.925 176.600 0.030 0.000 1.033 54 K CA -0.041 56.272 56.287 0.044 0.000 1.091 54 K CB 0.407 32.928 32.500 0.036 0.000 0.844 54 K HN 0.295 nan 8.250 nan 0.000 0.507 55 S N 0.122 115.837 115.700 0.025 0.000 2.556 55 S HA 0.075 4.545 4.470 -0.000 0.000 0.216 55 S C 0.671 175.276 174.600 0.009 0.000 0.970 55 S CA 0.122 58.330 58.200 0.014 0.000 0.912 55 S CB 0.340 63.546 63.200 0.011 0.000 0.790 55 S HN 0.055 nan 8.310 nan 0.000 0.504 56 S N 1.419 117.126 115.700 0.012 0.000 2.741 56 S HA 0.546 5.016 4.470 -0.000 0.000 0.247 56 S C 0.259 174.864 174.600 0.008 0.000 1.050 56 S CA -0.088 58.113 58.200 0.001 0.000 1.025 56 S CB 0.841 64.033 63.200 -0.012 0.000 0.897 56 S HN 0.637 nan 8.310 nan 0.000 0.508 57 G N 1.759 110.571 108.800 0.020 0.000 2.788 57 G HA2 0.045 4.005 3.960 -0.000 0.000 0.686 57 G HA3 0.045 4.005 3.960 -0.000 0.000 0.686 57 G C -0.411 174.520 174.900 0.052 0.000 1.147 57 G CA -0.495 44.625 45.100 0.034 0.000 0.755 57 G HN 0.642 nan 8.290 nan 0.000 0.634 58 T N -1.233 113.362 114.554 0.067 0.000 2.887 58 T HA 0.804 5.154 4.350 -0.000 0.000 0.292 58 T C -0.963 173.826 174.700 0.148 0.000 1.087 58 T CA -0.761 61.395 62.100 0.093 0.000 1.009 58 T CB 2.421 71.323 68.868 0.057 0.000 1.203 58 T HN 1.773 nan 8.240 nan 0.000 0.518 59 F N 1.072 121.000 119.950 -0.035 0.000 2.507 59 F HA 0.630 5.157 4.527 -0.000 0.000 0.325 59 F C -0.506 175.236 175.800 -0.098 0.000 1.116 59 F CA -0.629 57.331 58.000 -0.067 0.000 0.930 59 F CB 2.146 41.093 39.000 -0.089 0.000 1.146 59 F HN 0.708 nan 8.300 nan 0.000 0.447 60 T N 8.572 122.642 114.554 -0.806 0.000 2.947 60 T HA 0.237 4.587 4.350 -0.000 0.000 0.337 60 T C -2.053 171.999 174.700 -1.080 0.000 1.139 60 T CA -1.120 60.567 62.100 -0.689 0.000 0.992 60 T CB 1.212 69.854 68.868 -0.377 0.000 1.043 60 T HN 0.362 nan 8.240 nan 0.000 0.498 61 P HA -0.161 nan 4.420 nan 0.000 0.216 61 P C 1.796 178.773 177.300 -0.539 0.000 1.150 61 P CA 0.957 63.423 63.100 -1.058 0.000 0.843 61 P CB 0.087 31.141 31.700 -1.077 0.000 0.787 62 S N -1.032 114.443 115.700 -0.375 0.000 2.447 62 S HA -0.096 4.374 4.470 -0.000 0.000 0.233 62 S C 1.855 176.363 174.600 -0.154 0.000 1.006 62 S CA 1.262 59.346 58.200 -0.193 0.000 0.957 62 S CB -1.347 61.765 63.200 -0.148 0.000 0.773 62 S HN 0.262 nan 8.310 nan 0.000 0.507 63 S N 0.378 115.949 115.700 -0.214 0.000 2.575 63 S HA 0.248 4.718 4.470 -0.000 0.000 0.215 63 S C 0.625 175.169 174.600 -0.093 0.000 0.966 63 S CA -0.076 58.039 58.200 -0.141 0.000 0.911 63 S CB -0.187 62.924 63.200 -0.148 0.000 0.780 63 S HN 0.377 nan 8.310 nan 0.000 0.514 64 S N 2.063 117.707 115.700 -0.092 0.000 2.422 64 S HA 0.379 4.849 4.470 -0.000 0.000 0.298 64 S C 1.178 175.824 174.600 0.077 0.000 1.118 64 S CA -0.177 58.045 58.200 0.038 0.000 1.083 64 S CB 0.868 64.168 63.200 0.166 0.000 0.971 64 S HN 0.508 nan 8.310 nan 0.000 0.478 65 S N 3.553 119.291 115.700 0.064 0.000 2.469 65 S HA -0.092 4.378 4.470 -0.000 0.000 0.238 65 S C 1.393 176.043 174.600 0.083 0.000 0.998 65 S CA 1.046 59.282 58.200 0.059 0.000 0.957 65 S CB -0.423 62.801 63.200 0.040 0.000 0.764 65 S HN 0.826 nan 8.310 nan 0.000 0.514 66 S N -1.130 114.639 115.700 0.115 0.000 2.539 66 S HA 0.267 4.737 4.470 -0.000 0.000 0.221 66 S C 0.119 174.796 174.600 0.128 0.000 0.987 66 S CA -0.755 57.505 58.200 0.100 0.000 0.929 66 S CB -0.670 62.580 63.200 0.082 0.000 0.832 66 S HN 0.515 nan 8.310 nan 0.000 0.492 67 Y N 3.826 124.171 120.300 0.075 0.000 2.511 67 Y HA 0.337 4.887 4.550 0.000 0.000 0.332 67 Y C -0.093 175.839 175.900 0.055 0.000 1.177 67 Y CA 0.066 58.223 58.100 0.095 0.000 1.422 67 Y CB 0.452 38.992 38.460 0.134 0.000 1.271 67 Y HN -0.060 nan 8.280 nan 0.000 0.550 68 K N 5.334 125.367 120.400 -0.611 0.000 2.413 68 K HA 0.169 4.489 4.320 -0.000 0.000 0.257 68 K C -1.192 175.061 176.600 -0.578 0.000 0.946 68 K CA -0.985 55.069 56.287 -0.389 0.000 0.823 68 K CB 1.407 33.767 32.500 -0.233 0.000 1.109 68 K HN 0.670 nan 8.250 nan 0.000 0.427 69 N N 3.260 121.842 118.700 -0.198 0.000 2.430 69 N HA 0.095 4.835 4.740 -0.000 0.000 0.265 69 N C 0.558 176.044 175.510 -0.041 0.000 1.100 69 N CA -0.064 52.969 53.050 -0.028 0.000 0.961 69 N CB 0.534 39.106 38.487 0.142 0.000 1.075 69 N HN 0.545 nan 8.380 nan 0.000 0.478 70 L N 2.627 123.838 121.223 -0.021 0.000 2.509 70 L HA 0.222 4.562 4.340 -0.000 0.000 0.222 70 L C 1.199 178.090 176.870 0.035 0.000 1.123 70 L CA 0.285 55.119 54.840 -0.009 0.000 0.856 70 L CB -0.515 41.533 42.059 -0.017 0.000 0.985 70 L HN 0.873 nan 8.230 nan 0.000 0.456 71 G N 1.154 109.998 108.800 0.072 0.000 2.295 71 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.287 71 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.287 71 G C 0.054 175.007 174.900 0.089 0.000 1.055 71 G CA 0.323 45.466 45.100 0.072 0.000 0.922 71 G HN 0.536 nan 8.290 nan 0.000 0.503 72 A N -0.821 122.096 122.820 0.160 0.000 2.414 72 A HA 1.043 5.363 4.320 -0.000 0.000 0.306 72 A C 0.343 178.106 177.584 0.300 0.000 1.054 72 A CA 0.366 52.533 52.037 0.217 0.000 0.724 72 A CB 1.468 20.598 19.000 0.217 0.000 1.267 72 A HN 2.104 nan 8.150 nan 0.000 0.418 73 A N 0.875 123.824 122.820 0.215 0.000 2.407 73 A HA 0.591 4.911 4.320 -0.000 0.000 0.248 73 A C -0.570 177.133 177.584 0.200 0.000 1.082 73 A CA 0.032 52.156 52.037 0.144 0.000 0.785 73 A CB -0.061 18.985 19.000 0.075 0.000 1.020 73 A HN 1.565 nan 8.150 nan 0.000 0.489 74 F N 1.372 121.208 119.950 -0.190 0.000 2.532 74 F HA 0.691 5.218 4.527 -0.000 0.000 0.321 74 F C -0.049 175.607 175.800 -0.239 0.000 1.089 74 F CA -0.067 57.722 58.000 -0.352 0.000 0.926 74 F CB 2.253 40.684 39.000 -0.948 0.000 1.168 74 F HN 0.620 nan 8.300 nan 0.000 0.459 75 T N 7.313 121.285 114.554 -0.969 0.000 2.982 75 T HA 0.641 4.991 4.350 -0.000 0.000 0.321 75 T C -1.946 172.141 174.700 -1.023 0.000 1.229 75 T CA -0.484 61.063 62.100 -0.922 0.000 1.044 75 T CB 1.003 69.634 68.868 -0.395 0.000 1.184 75 T HN 0.786 nan 8.240 nan 0.000 0.477 76 I N 3.106 123.124 120.570 -0.921 0.000 2.802 76 I HA 0.693 4.863 4.170 -0.000 0.000 0.298 76 I C -1.237 174.554 176.117 -0.543 0.000 1.176 76 I CA -0.940 59.959 61.300 -0.669 0.000 1.025 76 I CB 1.893 39.492 38.000 -0.667 0.000 1.243 76 I HN 0.707 nan 8.210 nan 0.000 0.424 77 R N 5.498 125.726 120.500 -0.453 0.000 2.561 77 R HA 0.481 4.821 4.340 -0.000 0.000 0.297 77 R C -1.976 174.127 176.300 -0.327 0.000 0.969 77 R CA -0.392 55.518 56.100 -0.317 0.000 0.879 77 R CB 1.376 31.580 30.300 -0.159 0.000 1.178 77 R HN 0.563 nan 8.270 nan 0.000 0.445 78 Y N 0.892 121.198 120.300 0.011 0.000 2.458 78 Y HA 0.310 4.860 4.550 0.000 0.000 0.322 78 Y C 1.693 177.591 175.900 -0.004 0.000 1.259 78 Y CA 0.316 58.433 58.100 0.028 0.000 1.302 78 Y CB 1.268 39.764 38.460 0.060 0.000 1.314 78 Y HN 0.846 nan 8.280 nan 0.000 0.509 79 G N -0.041 108.859 108.800 0.167 0.000 2.462 79 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.220 79 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.220 79 G C 0.817 175.716 174.900 -0.002 0.000 1.121 79 G CA 1.221 46.337 45.100 0.028 0.000 0.758 79 G HN 0.774 nan 8.290 nan 0.000 0.559 80 D N -1.236 119.187 120.400 0.037 0.000 2.340 80 D HA 0.254 4.894 4.640 -0.000 0.000 0.220 80 D C 1.722 178.049 176.300 0.047 0.000 1.039 80 D CA 0.762 54.774 54.000 0.021 0.000 0.866 80 D CB -0.360 40.451 40.800 0.019 0.000 0.913 80 D HN 0.480 nan 8.370 nan 0.000 0.523 81 G N 0.020 108.858 108.800 0.065 0.000 2.194 81 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.236 81 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.236 81 G C 0.442 175.382 174.900 0.067 0.000 0.987 81 G CA 0.252 45.381 45.100 0.049 0.000 0.635 81 G HN 0.806 nan 8.290 nan 0.000 0.520 82 S N 0.237 116.009 115.700 0.121 0.000 2.593 82 S HA 0.691 5.161 4.470 -0.000 0.000 0.269 82 S C 0.241 174.943 174.600 0.170 0.000 1.334 82 S CA 0.974 59.262 58.200 0.146 0.000 1.015 82 S CB 1.846 65.151 63.200 0.175 0.000 0.912 82 S HN 1.863 nan 8.310 nan 0.000 0.541 83 T N -1.602 113.007 114.554 0.092 0.000 2.864 83 T HA 0.747 5.097 4.350 -0.000 0.000 0.299 83 T C -0.805 173.828 174.700 -0.112 0.000 1.166 83 T CA -0.803 61.273 62.100 -0.040 0.000 1.007 83 T CB 1.506 70.309 68.868 -0.109 0.000 1.219 83 T HN 0.651 nan 8.240 nan 0.000 0.506 84 S N 0.654 116.170 115.700 -0.307 0.000 2.540 84 S HA 0.715 5.185 4.470 -0.000 0.000 0.275 84 S C -1.439 172.864 174.600 -0.495 0.000 1.123 84 S CA -0.795 57.122 58.200 -0.472 0.000 0.907 84 S CB 1.964 64.600 63.200 -0.940 0.000 1.081 84 S HN 0.798 nan 8.310 nan 0.000 0.476 85 Q N 0.123 119.712 119.800 -0.351 0.000 2.423 85 Q HA 0.880 5.220 4.340 -0.000 0.000 0.278 85 Q C 0.236 176.154 176.000 -0.136 0.000 1.097 85 Q CA -0.507 55.127 55.803 -0.281 0.000 0.809 85 Q CB 2.267 30.882 28.738 -0.206 0.000 1.391 85 Q HN 0.894 nan 8.270 nan 0.000 0.428 86 G N -0.585 108.184 108.800 -0.051 0.000 2.512 86 G HA2 0.512 4.472 3.960 -0.000 0.000 0.186 86 G HA3 0.512 4.472 3.960 -0.000 0.000 0.186 86 G C -1.353 173.532 174.900 -0.025 0.000 1.189 86 G CA -0.020 45.065 45.100 -0.025 0.000 0.994 86 G HN 0.568 nan 8.290 nan 0.000 0.506 87 T N -0.839 113.679 114.554 -0.061 0.000 2.883 87 T HA 0.548 4.898 4.350 -0.000 0.000 0.301 87 T C -1.753 172.870 174.700 -0.127 0.000 1.158 87 T CA -0.427 61.649 62.100 -0.040 0.000 1.007 87 T CB 1.124 70.025 68.868 0.055 0.000 1.186 87 T HN 0.404 nan 8.240 nan 0.000 0.499 88 W N 1.567 122.865 121.300 -0.002 0.000 2.261 88 W HA 0.597 5.257 4.660 -0.000 0.000 0.323 88 W C 0.875 177.336 176.519 -0.097 0.000 1.243 88 W CA 0.199 57.479 57.345 -0.109 0.000 1.210 88 W CB 1.056 30.428 29.460 -0.147 0.000 1.149 88 W HN 0.936 nan 8.180 nan 0.000 0.562 89 G N 1.349 110.215 108.800 0.109 0.000 2.827 89 G HA2 0.735 4.695 3.960 -0.000 0.000 0.296 89 G HA3 0.735 4.695 3.960 -0.000 0.000 0.296 89 G C -1.725 173.029 174.900 -0.244 0.000 1.362 89 G CA -1.101 43.883 45.100 -0.192 0.000 0.809 89 G HN 0.285 nan 8.290 nan 0.000 0.522 90 K N -0.092 120.038 120.400 -0.450 0.000 2.464 90 K HA 0.603 4.923 4.320 -0.000 0.000 0.253 90 K C -1.877 174.574 176.600 -0.249 0.000 0.933 90 K CA -0.757 55.373 56.287 -0.262 0.000 0.801 90 K CB 2.801 35.186 32.500 -0.192 0.000 1.271 90 K HN 0.473 nan 8.250 nan 0.000 0.430 91 D N -0.110 120.236 120.400 -0.090 0.000 2.692 91 D HA 0.177 4.817 4.640 -0.000 0.000 0.290 91 D C -1.201 175.108 176.300 0.015 0.000 1.281 91 D CA -0.332 53.676 54.000 0.013 0.000 0.804 91 D CB 2.153 43.049 40.800 0.160 0.000 1.331 91 D HN 0.345 nan 8.370 nan 0.000 0.432 92 T N 0.572 115.154 114.554 0.047 0.000 2.870 92 T HA 0.405 4.755 4.350 -0.000 0.000 0.300 92 T C 0.029 174.753 174.700 0.039 0.000 0.989 92 T CA -0.163 61.960 62.100 0.039 0.000 1.139 92 T CB 0.563 69.460 68.868 0.048 0.000 0.920 92 T HN 0.098 nan 8.240 nan 0.000 0.537 93 V N 3.947 123.882 119.914 0.036 0.000 2.495 93 V HA 0.487 4.607 4.120 -0.000 0.000 0.298 93 V C 0.156 176.256 176.094 0.011 0.000 1.031 93 V CA -0.729 61.604 62.300 0.055 0.000 0.871 93 V CB 2.218 34.111 31.823 0.118 0.000 0.988 93 V HN 0.970 nan 8.190 nan 0.000 0.432 94 T N 6.263 120.823 114.554 0.009 0.000 2.809 94 T HA 0.660 5.010 4.350 -0.000 0.000 0.284 94 T C -0.478 174.200 174.700 -0.037 0.000 0.992 94 T CA -0.123 61.969 62.100 -0.012 0.000 0.957 94 T CB 0.882 69.755 68.868 0.009 0.000 0.942 94 T HN 0.395 nan 8.240 nan 0.000 0.439 95 I N 3.606 124.137 120.570 -0.064 0.000 2.411 95 I HA 0.322 4.492 4.170 -0.000 0.000 0.284 95 I C 0.369 176.467 176.117 -0.031 0.000 1.012 95 I CA -0.785 60.468 61.300 -0.077 0.000 1.119 95 I CB 1.271 39.171 38.000 -0.167 0.000 1.261 95 I HN 0.570 nan 8.210 nan 0.000 0.448 96 N N 5.336 124.032 118.700 -0.008 0.000 2.699 96 N HA -0.218 4.522 4.740 -0.000 0.000 0.256 96 N C 0.919 176.433 175.510 0.006 0.000 0.993 96 N CA 1.357 54.413 53.050 0.009 0.000 0.759 96 N CB -0.635 37.868 38.487 0.027 0.000 0.906 96 N HN 1.123 nan 8.380 nan 0.000 0.541 97 G N -2.423 106.378 108.800 0.001 0.000 2.184 97 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.264 97 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.264 97 G C 0.033 174.932 174.900 -0.001 0.000 0.975 97 G CA 0.412 45.514 45.100 0.003 0.000 0.642 97 G HN 0.755 nan 8.290 nan 0.000 0.536 98 V N 1.589 121.497 119.914 -0.010 0.000 2.370 98 V HA 0.625 4.745 4.120 -0.000 0.000 0.279 98 V C 0.416 176.493 176.094 -0.028 0.000 1.029 98 V CA -0.176 62.113 62.300 -0.017 0.000 0.870 98 V CB 1.648 33.459 31.823 -0.021 0.000 0.984 98 V HN 0.305 nan 8.190 nan 0.000 0.451 99 S N 6.097 121.787 115.700 -0.016 0.000 2.489 99 S HA 0.699 5.169 4.470 -0.000 0.000 0.291 99 S C -0.221 174.369 174.600 -0.017 0.000 1.151 99 S CA -0.466 57.726 58.200 -0.013 0.000 1.082 99 S CB 1.064 64.266 63.200 0.002 0.000 1.019 99 S HN 0.653 nan 8.310 nan 0.000 0.492 100 I N 0.673 121.231 120.570 -0.020 0.000 2.441 100 I HA 0.660 4.830 4.170 -0.000 0.000 0.295 100 I C 0.162 176.280 176.117 0.001 0.000 0.994 100 I CA -0.760 60.531 61.300 -0.014 0.000 1.144 100 I CB 1.773 39.757 38.000 -0.027 0.000 1.314 100 I HN 0.514 nan 8.210 nan 0.000 0.445 101 T N 0.598 115.154 114.554 0.003 0.000 2.934 101 T HA 0.578 4.928 4.350 -0.000 0.000 0.283 101 T C 0.962 175.663 174.700 0.001 0.000 1.005 101 T CA -0.042 62.062 62.100 0.006 0.000 1.041 101 T CB 1.345 70.216 68.868 0.005 0.000 1.042 101 T HN 1.517 nan 8.240 nan 0.000 0.505 102 G N 0.901 109.697 108.800 -0.006 0.000 2.283 102 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.280 102 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.280 102 G C -0.063 174.828 174.900 -0.016 0.000 1.029 102 G CA 0.434 45.521 45.100 -0.022 0.000 0.840 102 G HN 1.055 nan 8.290 nan 0.000 0.505 103 Q N 0.106 119.905 119.800 -0.001 0.000 2.295 103 Q HA 0.479 4.819 4.340 -0.000 0.000 0.259 103 Q C 0.527 176.529 176.000 0.003 0.000 0.976 103 Q CA -0.210 55.612 55.803 0.031 0.000 0.923 103 Q CB 0.631 29.408 28.738 0.065 0.000 1.185 103 Q HN 0.574 nan 8.270 nan 0.000 0.410 104 Q N 4.484 124.290 119.800 0.009 0.000 2.297 104 Q HA 0.417 4.757 4.340 -0.000 0.000 0.267 104 Q C -0.676 175.333 176.000 0.014 0.000 1.006 104 Q CA -0.115 55.634 55.803 -0.091 0.000 0.896 104 Q CB 0.289 28.802 28.738 -0.376 0.000 1.186 104 Q HN 0.748 nan 8.270 nan 0.000 0.392 105 I N -0.403 120.158 120.570 -0.015 0.000 3.191 105 I HA 0.875 5.045 4.170 -0.000 0.000 0.313 105 I C -1.432 174.563 176.117 -0.202 0.000 1.193 105 I CA -1.448 59.781 61.300 -0.119 0.000 0.968 105 I CB 2.102 39.865 38.000 -0.395 0.000 1.262 105 I HN 0.560 nan 8.210 nan 0.000 0.456 106 A N 1.699 124.188 122.820 -0.553 0.000 2.304 106 A HA 0.561 4.881 4.320 -0.000 0.000 0.323 106 A C -1.173 176.194 177.584 -0.363 0.000 1.195 106 A CA -0.333 51.215 52.037 -0.816 0.000 0.826 106 A CB 0.976 18.776 19.000 -2.001 0.000 1.184 106 A HN 0.793 nan 8.150 nan 0.000 0.496 107 D N 2.358 122.652 120.400 -0.176 0.000 2.396 107 D HA 0.395 5.035 4.640 -0.000 0.000 0.225 107 D C -0.779 175.510 176.300 -0.019 0.000 1.121 107 D CA 0.103 54.100 54.000 -0.005 0.000 0.853 107 D CB 0.873 41.731 40.800 0.096 0.000 1.043 107 D HN 0.152 nan 8.370 nan 0.000 0.500 108 V N 3.994 123.934 119.914 0.043 0.000 2.407 108 V HA 0.269 4.389 4.120 -0.000 0.000 0.278 108 V C 1.372 177.475 176.094 0.014 0.000 1.037 108 V CA -0.030 62.265 62.300 -0.008 0.000 0.900 108 V CB 1.399 33.144 31.823 -0.129 0.000 0.983 108 V HN 0.831 nan 8.190 nan 0.000 0.459 109 T N 0.786 115.324 114.554 -0.027 0.000 3.044 109 T HA 0.239 4.589 4.350 -0.000 0.000 0.260 109 T C 0.194 174.878 174.700 -0.027 0.000 1.019 109 T CA -0.212 61.879 62.100 -0.015 0.000 0.921 109 T CB 0.028 68.885 68.868 -0.018 0.000 1.053 109 T HN 0.731 nan 8.240 nan 0.000 0.533 110 Q N 0.005 119.770 119.800 -0.058 0.000 2.295 110 Q HA 0.658 4.998 4.340 -0.000 0.000 0.268 110 Q C -1.621 174.321 176.000 -0.098 0.000 1.010 110 Q CA -0.867 54.901 55.803 -0.057 0.000 0.856 110 Q CB 2.152 30.855 28.738 -0.058 0.000 1.349 110 Q HN 0.043 nan 8.270 nan 0.000 0.412 111 T N -0.044 114.480 114.554 -0.050 0.000 2.942 111 T HA 0.354 4.704 4.350 -0.000 0.000 0.327 111 T C -0.285 174.430 174.700 0.025 0.000 1.360 111 T CA 0.149 62.219 62.100 -0.050 0.000 1.055 111 T CB 1.695 70.535 68.868 -0.047 0.000 1.261 111 T HN 0.739 nan 8.240 nan 0.000 0.485 112 S N 1.894 117.619 115.700 0.041 0.000 2.557 112 S HA 0.349 4.819 4.470 -0.000 0.000 0.223 112 S C 0.392 175.057 174.600 0.109 0.000 0.969 112 S CA -0.296 57.943 58.200 0.065 0.000 0.927 112 S CB -0.062 63.165 63.200 0.045 0.000 0.806 112 S HN 0.528 nan 8.310 nan 0.000 0.489 113 V N 2.698 122.717 119.914 0.175 0.000 2.567 113 V HA 0.279 4.399 4.120 -0.000 0.000 0.289 113 V C 0.694 176.908 176.094 0.199 0.000 1.049 113 V CA -0.548 61.885 62.300 0.222 0.000 0.969 113 V CB 1.178 33.248 31.823 0.411 0.000 0.995 113 V HN 0.209 nan 8.190 nan 0.000 0.471 114 D N 1.795 122.268 120.400 0.121 0.000 2.312 114 D HA -0.011 4.629 4.640 -0.000 0.000 0.211 114 D C 0.808 177.155 176.300 0.079 0.000 0.964 114 D CA 0.898 54.949 54.000 0.084 0.000 0.877 114 D CB 0.272 41.097 40.800 0.041 0.000 0.924 114 D HN 0.851 nan 8.370 nan 0.000 0.515 115 Q N -1.805 118.042 119.800 0.078 0.000 2.687 115 Q HA 0.504 4.844 4.340 -0.000 0.000 0.295 115 Q C -0.073 175.789 176.000 -0.231 0.000 0.920 115 Q CA -1.116 54.677 55.803 -0.017 0.000 0.766 115 Q CB 0.627 29.329 28.738 -0.060 0.000 1.467 115 Q HN -0.074 nan 8.270 nan 0.000 0.415 116 G N 0.530 109.064 108.800 -0.444 0.000 2.664 116 G HA2 0.446 4.406 3.960 -0.000 0.000 0.242 116 G HA3 0.446 4.406 3.960 -0.000 0.000 0.242 116 G C -0.499 173.895 174.900 -0.844 0.000 1.225 116 G CA -0.469 43.989 45.100 -1.069 0.000 0.849 116 G HN 0.469 nan 8.290 nan 0.000 0.581 117 I N 0.330 120.235 120.570 -1.108 0.000 2.499 117 I HA 0.182 4.352 4.170 -0.000 0.000 0.288 117 I C -0.916 175.080 176.117 -0.201 0.000 1.048 117 I CA -0.826 60.169 61.300 -0.507 0.000 1.062 117 I CB 2.240 40.056 38.000 -0.307 0.000 1.238 117 I HN 0.267 nan 8.210 nan 0.000 0.426 118 L N 6.692 127.806 121.223 -0.180 0.000 2.314 118 L HA 0.577 4.917 4.340 -0.000 0.000 0.275 118 L C 0.332 177.133 176.870 -0.116 0.000 1.068 118 L CA -0.099 54.590 54.840 -0.251 0.000 0.894 118 L CB 0.327 42.029 42.059 -0.595 0.000 1.275 118 L HN 0.615 nan 8.230 nan 0.000 0.432 119 G N 5.166 113.996 108.800 0.051 0.000 2.364 119 G HA2 0.448 4.408 3.960 -0.000 0.000 0.267 119 G HA3 0.448 4.408 3.960 -0.000 0.000 0.267 119 G C 0.435 175.359 174.900 0.041 0.000 1.233 119 G CA -0.279 44.874 45.100 0.088 0.000 0.885 119 G HN 0.889 nan 8.290 nan 0.000 0.490 120 I N 1.086 121.637 120.570 -0.031 0.000 3.966 120 I HA 0.406 4.576 4.170 -0.000 0.000 0.324 120 I C 0.916 177.057 176.117 0.039 0.000 1.517 120 I CA -0.733 60.540 61.300 -0.046 0.000 1.117 120 I CB 0.511 38.362 38.000 -0.247 0.000 1.190 120 I HN 0.413 nan 8.210 nan 0.000 0.466 121 G N 0.717 109.542 108.800 0.041 0.000 2.489 121 G HA2 0.263 4.223 3.960 -0.000 0.000 0.271 121 G HA3 0.263 4.223 3.960 -0.000 0.000 0.271 121 G C -0.873 174.050 174.900 0.039 0.000 1.427 121 G CA -0.356 44.755 45.100 0.018 0.000 1.057 121 G HN 0.158 nan 8.290 nan 0.000 0.532 122 Y N -0.215 120.138 120.300 0.088 0.000 2.480 122 Y HA 0.128 4.678 4.550 0.000 0.000 0.338 122 Y C 2.406 178.318 175.900 0.020 0.000 1.220 122 Y CA 0.571 58.703 58.100 0.053 0.000 1.430 122 Y CB 0.931 39.420 38.460 0.049 0.000 1.311 122 Y HN 0.570 nan 8.280 nan 0.000 0.575 123 T N -3.053 111.604 114.554 0.172 0.000 2.881 123 T HA -0.200 4.150 4.350 -0.000 0.000 0.270 123 T C 1.849 176.562 174.700 0.022 0.000 1.068 123 T CA 1.268 63.365 62.100 -0.005 0.000 1.131 123 T CB -0.600 68.214 68.868 -0.091 0.000 0.871 123 T HN 0.641 nan 8.240 nan 0.000 0.479 124 S N 1.487 117.229 115.700 0.070 0.000 2.469 124 S HA -0.052 4.418 4.470 -0.000 0.000 0.238 124 S C 1.703 176.378 174.600 0.125 0.000 0.998 124 S CA 1.017 59.255 58.200 0.063 0.000 0.957 124 S CB -0.719 62.481 63.200 0.001 0.000 0.764 124 S HN 0.541 nan 8.310 nan 0.000 0.514 125 N N 1.433 120.231 118.700 0.163 0.000 2.235 125 N HA 0.173 4.913 4.740 -0.000 0.000 0.209 125 N C -0.503 175.141 175.510 0.223 0.000 1.122 125 N CA -0.188 52.978 53.050 0.193 0.000 0.845 125 N CB 0.025 38.633 38.487 0.202 0.000 1.004 125 N HN 0.530 nan 8.380 nan 0.000 0.499 126 E N 0.100 120.418 120.200 0.197 0.000 2.442 126 E HA 0.113 4.463 4.350 -0.000 0.000 0.262 126 E C -0.225 176.584 176.600 0.349 0.000 1.004 126 E CA -0.002 56.556 56.400 0.264 0.000 0.928 126 E CB 0.598 30.384 29.700 0.142 0.000 0.937 126 E HN 0.238 nan 8.360 nan 0.000 0.446 127 A N 3.089 126.184 122.820 0.458 0.000 3.004 127 A HA 0.184 4.504 4.320 -0.000 0.000 0.286 127 A C 0.525 178.382 177.584 0.455 0.000 1.632 127 A CA -0.518 51.768 52.037 0.415 0.000 1.339 127 A CB -0.613 18.560 19.000 0.288 0.000 1.136 127 A HN 0.443 nan 8.150 nan 0.000 0.577 128 V N -1.396 118.569 119.914 0.084 0.000 3.099 128 V HA 0.455 4.575 4.120 -0.000 0.000 0.356 128 V C -0.442 175.342 176.094 -0.516 0.000 1.364 128 V CA -0.428 61.776 62.300 -0.161 0.000 1.229 128 V CB -1.981 29.642 31.823 -0.333 0.000 1.227 128 V HN 0.502 nan 8.190 nan 0.000 0.493 129 Y N 0.345 120.735 120.300 0.150 0.000 2.602 129 Y HA 0.724 5.274 4.550 -0.000 0.000 0.342 129 Y C 0.302 176.225 175.900 0.037 0.000 1.029 129 Y CA -1.331 56.814 58.100 0.075 0.000 1.080 129 Y CB 1.028 39.511 38.460 0.039 0.000 1.284 129 Y HN 0.291 nan 8.280 nan 0.000 0.485 130 D N -1.677 118.830 120.400 0.179 0.000 2.478 130 D HA 0.154 4.794 4.640 -0.000 0.000 0.269 130 D C 0.691 177.022 176.300 0.052 0.000 1.232 130 D CA -0.479 53.566 54.000 0.076 0.000 1.059 130 D CB 0.231 41.062 40.800 0.052 0.000 1.104 130 D HN 0.532 nan 8.370 nan 0.000 0.566 131 T N -0.774 113.779 114.554 -0.001 0.000 2.881 131 T HA -0.087 4.263 4.350 -0.000 0.000 0.270 131 T C 1.684 176.378 174.700 -0.010 0.000 1.068 131 T CA 1.233 63.320 62.100 -0.021 0.000 1.131 131 T CB -0.313 68.531 68.868 -0.040 0.000 0.871 131 T HN 0.357 nan 8.240 nan 0.000 0.479 132 S N 0.004 115.707 115.700 0.006 0.000 2.555 132 S HA 0.266 4.736 4.470 -0.000 0.000 0.230 132 S C 1.872 176.476 174.600 0.006 0.000 0.978 132 S CA 0.609 58.812 58.200 0.005 0.000 0.934 132 S CB -0.271 62.938 63.200 0.014 0.000 0.766 132 S HN 0.772 nan 8.310 nan 0.000 0.533 133 G N 1.387 110.200 108.800 0.020 0.000 2.157 133 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.248 133 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.248 133 G C 0.024 174.976 174.900 0.088 0.000 0.979 133 G CA -0.268 44.828 45.100 -0.008 0.000 0.650 133 G HN 0.413 nan 8.290 nan 0.000 0.529 134 R N 0.439 121.018 120.500 0.131 0.000 2.438 134 R HA 0.486 4.826 4.340 -0.000 0.000 0.287 134 R C 0.660 177.121 176.300 0.268 0.000 1.077 134 R CA -0.197 55.999 56.100 0.159 0.000 1.034 134 R CB 0.595 30.950 30.300 0.092 0.000 0.993 134 R HN 0.465 nan 8.270 nan 0.000 0.459 135 Q N 1.188 121.150 119.800 0.270 0.000 2.286 135 Q HA 0.023 4.363 4.340 -0.000 0.000 0.267 135 Q C 0.073 176.081 176.000 0.013 0.000 1.028 135 Q CA 0.247 56.115 55.803 0.108 0.000 0.901 135 Q CB 0.746 29.520 28.738 0.060 0.000 1.183 135 Q HN 0.821 nan 8.270 nan 0.000 0.392 136 T N -0.440 114.095 114.554 -0.031 0.000 3.023 136 T HA 0.202 4.552 4.350 -0.000 0.000 0.253 136 T C 0.373 175.057 174.700 -0.027 0.000 1.038 136 T CA 0.020 62.129 62.100 0.015 0.000 0.962 136 T CB 0.661 69.579 68.868 0.084 0.000 1.018 136 T HN 0.461 nan 8.240 nan 0.000 0.521 137 T N 2.071 116.551 114.554 -0.124 0.000 2.957 137 T HA 0.480 4.830 4.350 -0.000 0.000 0.336 137 T C -3.204 171.354 174.700 -0.236 0.000 1.462 137 T CA -1.191 60.779 62.100 -0.218 0.000 1.073 137 T CB 1.747 70.362 68.868 -0.423 0.000 1.319 137 T HN -0.202 nan 8.240 nan 0.000 0.485 138 P HA 0.256 nan 4.420 nan 0.000 0.269 138 P C -0.496 176.745 177.300 -0.099 0.000 1.215 138 P CA -0.285 62.739 63.100 -0.126 0.000 0.780 138 P CB 0.272 31.919 31.700 -0.088 0.000 0.898 139 N N 1.175 119.836 118.700 -0.064 0.000 2.395 139 N HA 0.207 4.947 4.740 -0.000 0.000 0.246 139 N C -0.445 175.062 175.510 -0.005 0.000 1.246 139 N CA 0.712 53.736 53.050 -0.044 0.000 0.879 139 N CB -0.124 38.326 38.487 -0.061 0.000 1.098 139 N HN 0.465 nan 8.380 nan 0.000 0.444 140 Y N -2.535 117.692 120.300 -0.122 0.000 2.655 140 Y HA 0.487 5.037 4.550 -0.000 0.000 0.336 140 Y C -1.434 174.436 175.900 -0.050 0.000 1.154 140 Y CA -1.618 56.411 58.100 -0.119 0.000 1.055 140 Y CB 0.747 39.080 38.460 -0.211 0.000 1.295 140 Y HN 0.220 nan 8.280 nan 0.000 0.465 141 D N 2.923 123.355 120.400 0.053 0.000 2.346 141 D HA 0.106 4.746 4.640 -0.000 0.000 0.260 141 D C -0.126 176.214 176.300 0.067 0.000 1.252 141 D CA 0.224 54.227 54.000 0.006 0.000 0.895 141 D CB 0.236 41.069 40.800 0.056 0.000 1.097 141 D HN 0.651 nan 8.370 nan 0.000 0.489 142 N N 0.851 119.485 118.700 -0.111 0.000 2.366 142 N HA 0.022 4.762 4.740 -0.000 0.000 0.277 142 N C 1.124 176.679 175.510 0.075 0.000 1.275 142 N CA -0.671 52.404 53.050 0.042 0.000 0.964 142 N CB 0.100 38.562 38.487 -0.041 0.000 1.167 142 N HN 0.043 nan 8.380 nan 0.000 0.568 143 V N 0.332 120.293 119.914 0.079 0.000 2.252 143 V HA -0.171 3.949 4.120 -0.000 0.000 0.249 143 V C -0.753 175.299 176.094 -0.070 0.000 1.056 143 V CA 2.354 64.640 62.300 -0.024 0.000 1.022 143 V CB -1.624 30.120 31.823 -0.131 0.000 0.641 143 V HN 0.659 nan 8.190 nan 0.000 0.445 144 P HA -0.102 nan 4.420 nan 0.000 0.216 144 P C 1.884 179.216 177.300 0.052 0.000 1.150 144 P CA 1.273 64.412 63.100 0.064 0.000 0.837 144 P CB -0.084 31.750 31.700 0.222 0.000 0.786 145 V N -0.546 119.394 119.914 0.042 0.000 2.358 145 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 145 V C 2.306 178.412 176.094 0.021 0.000 1.047 145 V CA 2.527 64.847 62.300 0.033 0.000 1.035 145 V CB -1.791 30.044 31.823 0.020 0.000 0.658 145 V HN 0.185 nan 8.190 nan 0.000 0.452 146 T N 0.417 114.980 114.554 0.014 0.000 2.777 146 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 146 T C 1.925 176.618 174.700 -0.011 0.000 1.040 146 T CA 1.371 63.476 62.100 0.008 0.000 1.141 146 T CB -0.311 68.567 68.868 0.017 0.000 0.868 146 T HN 0.274 nan 8.240 nan 0.000 0.444 147 L N 0.793 121.994 121.223 -0.038 0.000 2.043 147 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 147 L C 2.709 179.576 176.870 -0.006 0.000 1.075 147 L CA 1.555 56.365 54.840 -0.049 0.000 0.752 147 L CB -0.462 41.537 42.059 -0.100 0.000 0.891 147 L HN 0.238 nan 8.230 nan 0.000 0.432 148 K N 0.650 121.059 120.400 0.014 0.000 2.031 148 K HA -0.230 4.090 4.320 -0.000 0.000 0.205 148 K C 2.254 178.864 176.600 0.017 0.000 1.049 148 K CA 1.450 57.752 56.287 0.026 0.000 0.939 148 K CB 0.013 32.536 32.500 0.037 0.000 0.717 148 K HN 0.062 nan 8.250 nan 0.000 0.438 149 K N 0.664 121.073 120.400 0.014 0.000 2.097 149 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 149 K C 1.567 178.172 176.600 0.008 0.000 1.049 149 K CA 1.564 57.858 56.287 0.012 0.000 0.933 149 K CB 0.134 32.641 32.500 0.012 0.000 0.717 149 K HN 0.253 nan 8.250 nan 0.000 0.442 150 Q N -0.871 118.931 119.800 0.004 0.000 2.365 150 Q HA 0.104 4.444 4.340 -0.000 0.000 0.203 150 Q C 0.403 176.405 176.000 0.003 0.000 0.929 150 Q CA 0.412 56.216 55.803 0.002 0.000 0.948 150 Q CB 0.805 29.541 28.738 -0.003 0.000 1.043 150 Q HN 0.598 nan 8.270 nan 0.000 0.505 151 G N 1.457 110.261 108.800 0.007 0.000 2.143 151 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.248 151 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.248 151 G C 0.860 175.766 174.900 0.011 0.000 0.991 151 G CA 0.343 45.449 45.100 0.010 0.000 0.689 151 G HN 0.147 nan 8.290 nan 0.000 0.522 152 K N -0.274 120.131 120.400 0.008 0.000 2.262 152 K HA 0.299 4.619 4.320 -0.000 0.000 0.200 152 K C 1.552 178.169 176.600 0.028 0.000 1.049 152 K CA 1.365 57.658 56.287 0.009 0.000 0.979 152 K CB 0.169 32.662 32.500 -0.012 0.000 0.773 152 K HN 0.936 nan 8.250 nan 0.000 0.474 153 I N -3.416 117.175 120.570 0.036 0.000 2.969 153 I HA 0.379 4.549 4.170 -0.000 0.000 0.307 153 I C 1.004 177.149 176.117 0.046 0.000 1.149 153 I CA -1.018 60.316 61.300 0.057 0.000 1.008 153 I CB 2.638 40.696 38.000 0.097 0.000 1.232 153 I HN -0.244 nan 8.210 nan 0.000 0.435 154 R N 1.514 122.042 120.500 0.046 0.000 2.100 154 R HA 0.177 4.517 4.340 -0.000 0.000 0.220 154 R C -0.200 176.122 176.300 0.036 0.000 1.091 154 R CA 1.224 57.345 56.100 0.035 0.000 0.986 154 R CB 0.264 30.582 30.300 0.031 0.000 0.888 154 R HN 0.858 nan 8.270 nan 0.000 0.444 155 T N 0.597 115.178 114.554 0.045 0.000 2.893 155 T HA 0.105 4.455 4.350 -0.000 0.000 0.293 155 T C -1.071 173.662 174.700 0.054 0.000 1.027 155 T CA -0.713 61.410 62.100 0.039 0.000 0.988 155 T CB 1.679 70.562 68.868 0.027 0.000 1.043 155 T HN 0.032 nan 8.240 nan 0.000 0.461 156 N N 2.367 121.096 118.700 0.048 0.000 2.498 156 N HA 0.406 5.146 4.740 -0.000 0.000 0.277 156 N C -0.845 174.659 175.510 -0.010 0.000 1.208 156 N CA -0.137 52.949 53.050 0.060 0.000 1.029 156 N CB -0.480 38.044 38.487 0.062 0.000 1.403 156 N HN 0.843 nan 8.380 nan 0.000 0.500 157 A N 2.881 125.701 122.820 0.000 0.000 2.594 157 A HA 0.658 4.978 4.320 -0.000 0.000 0.295 157 A C -1.927 175.620 177.584 -0.062 0.000 1.071 157 A CA -0.754 51.192 52.037 -0.151 0.000 0.685 157 A CB 1.061 20.019 19.000 -0.070 0.000 1.285 157 A HN 0.489 nan 8.150 nan 0.000 0.405 158 Y N -1.517 118.774 120.300 -0.015 0.000 2.552 158 Y HA 0.784 5.334 4.550 -0.000 0.000 0.337 158 Y C -0.373 175.473 175.900 -0.090 0.000 1.094 158 Y CA -1.217 56.794 58.100 -0.149 0.000 1.028 158 Y CB 0.984 39.176 38.460 -0.446 0.000 1.321 158 Y HN 0.450 nan 8.280 nan 0.000 0.456 159 S N 2.523 118.260 115.700 0.062 0.000 2.489 159 S HA 0.632 5.102 4.470 -0.000 0.000 0.291 159 S C -1.247 173.268 174.600 -0.141 0.000 1.151 159 S CA -0.608 57.581 58.200 -0.018 0.000 1.082 159 S CB 1.355 64.598 63.200 0.072 0.000 1.019 159 S HN 0.666 nan 8.310 nan 0.000 0.492 160 L N 4.021 125.114 121.223 -0.216 0.000 2.305 160 L HA 0.540 4.880 4.340 -0.000 0.000 0.284 160 L C -1.480 175.187 176.870 -0.338 0.000 1.013 160 L CA -0.467 54.246 54.840 -0.212 0.000 0.819 160 L CB 0.872 42.908 42.059 -0.038 0.000 1.227 160 L HN 0.726 nan 8.230 nan 0.000 0.417 161 Y N 5.527 125.612 120.300 -0.358 0.000 2.681 161 Y HA 0.378 4.928 4.550 -0.000 0.000 0.347 161 Y C 0.082 175.870 175.900 -0.186 0.000 1.029 161 Y CA -0.685 57.275 58.100 -0.233 0.000 1.279 161 Y CB 0.762 39.199 38.460 -0.039 0.000 1.096 161 Y HN 0.664 nan 8.280 nan 0.000 0.580 162 L N 2.837 123.777 121.223 -0.472 0.000 2.275 162 L HA -0.122 4.218 4.340 -0.000 0.000 0.215 162 L C 0.990 177.545 176.870 -0.526 0.000 1.119 162 L CA 1.011 55.470 54.840 -0.634 0.000 0.790 162 L CB -0.413 41.163 42.059 -0.805 0.000 0.919 162 L HN 0.760 nan 8.230 nan 0.000 0.443 163 N N -0.375 117.855 118.700 -0.782 0.000 6.901 163 N HA -0.197 4.543 4.740 -0.000 0.000 0.422 163 N C 0.006 175.199 175.510 -0.528 0.000 0.947 163 N CA 0.790 53.389 53.050 -0.752 0.000 1.386 163 N CB -0.360 37.793 38.487 -0.557 0.000 0.815 163 N HN 0.264 nan 8.380 nan 0.000 0.301 164 S N -0.173 114.987 115.700 -0.900 0.000 2.600 164 S HA 0.427 4.897 4.470 -0.000 0.000 0.265 164 S C -1.564 172.811 174.600 -0.375 0.000 1.325 164 S CA -0.120 57.515 58.200 -0.941 0.000 1.002 164 S CB 1.267 63.766 63.200 -1.167 0.000 0.921 164 S HN 0.479 nan 8.310 nan 0.000 0.554 165 P HA -0.068 nan 4.420 nan 0.000 0.218 165 P C 1.236 178.478 177.300 -0.097 0.000 1.148 165 P CA 1.524 64.573 63.100 -0.086 0.000 0.822 165 P CB -0.180 31.514 31.700 -0.009 0.000 0.784 166 S N -2.450 113.173 115.700 -0.128 0.000 2.577 166 S HA 0.421 4.891 4.470 -0.000 0.000 0.219 166 S C 0.887 175.419 174.600 -0.113 0.000 0.962 166 S CA -0.410 57.728 58.200 -0.103 0.000 0.921 166 S CB -0.597 62.554 63.200 -0.082 0.000 0.789 166 S HN 0.079 nan 8.310 nan 0.000 0.497 167 A N 1.444 124.177 122.820 -0.145 0.000 2.388 167 A HA 0.432 4.752 4.320 -0.000 0.000 0.257 167 A C 0.985 178.522 177.584 -0.079 0.000 1.095 167 A CA -0.434 51.531 52.037 -0.121 0.000 0.791 167 A CB 0.267 19.166 19.000 -0.168 0.000 1.029 167 A HN 0.474 nan 8.150 nan 0.000 0.489 168 E N -0.005 120.161 120.200 -0.057 0.000 2.107 168 E HA -0.030 4.320 4.350 -0.000 0.000 0.191 168 E C 0.389 176.970 176.600 -0.031 0.000 0.982 168 E CA 1.498 57.868 56.400 -0.049 0.000 0.809 168 E CB 0.106 29.785 29.700 -0.035 0.000 0.756 168 E HN 0.862 nan 8.360 nan 0.000 0.459 169 T N -2.309 112.245 114.554 0.000 0.000 2.916 169 T HA 0.631 4.981 4.350 -0.000 0.000 0.305 169 T C 0.004 174.741 174.700 0.061 0.000 1.119 169 T CA -0.715 61.410 62.100 0.041 0.000 1.008 169 T CB 2.141 71.033 68.868 0.040 0.000 1.129 169 T HN 0.045 nan 8.240 nan 0.000 0.480 170 G N 0.381 109.234 108.800 0.088 0.000 3.119 170 G HA2 0.765 4.725 3.960 -0.000 0.000 0.206 170 G HA3 0.765 4.725 3.960 -0.000 0.000 0.206 170 G C -1.121 173.860 174.900 0.136 0.000 1.313 170 G CA -0.935 44.209 45.100 0.073 0.000 1.010 170 G HN 0.935 nan 8.290 nan 0.000 0.578 171 T N -0.043 114.614 114.554 0.172 0.000 2.993 171 T HA 0.450 4.800 4.350 -0.000 0.000 0.312 171 T C -1.095 173.610 174.700 0.009 0.000 1.115 171 T CA -0.180 61.984 62.100 0.106 0.000 1.027 171 T CB 1.789 70.745 68.868 0.147 0.000 1.116 171 T HN 0.529 nan 8.240 nan 0.000 0.464 172 I N 3.392 123.908 120.570 -0.090 0.000 2.441 172 I HA 0.627 4.797 4.170 -0.000 0.000 0.295 172 I C -1.270 174.707 176.117 -0.233 0.000 0.994 172 I CA -1.341 59.816 61.300 -0.239 0.000 1.144 172 I CB 0.793 38.527 38.000 -0.443 0.000 1.314 172 I HN 0.626 nan 8.210 nan 0.000 0.445 173 I N 7.648 128.085 120.570 -0.221 0.000 2.382 173 I HA 0.277 4.447 4.170 -0.000 0.000 0.285 173 I C -0.962 175.066 176.117 -0.148 0.000 1.007 173 I CA -0.469 60.773 61.300 -0.096 0.000 1.142 173 I CB 1.121 39.137 38.000 0.026 0.000 1.289 173 I HN 0.398 nan 8.210 nan 0.000 0.453 174 F N 4.036 124.022 119.950 0.061 0.000 2.467 174 F HA 0.386 4.913 4.527 -0.000 0.000 0.362 174 F C 1.488 177.334 175.800 0.076 0.000 1.090 174 F CA 0.282 58.336 58.000 0.090 0.000 1.202 174 F CB 1.017 40.038 39.000 0.035 0.000 1.113 174 F HN 0.760 nan 8.300 nan 0.000 0.541 175 G N 2.157 111.094 108.800 0.228 0.000 2.160 175 G HA2 0.016 3.976 3.960 -0.000 0.000 0.251 175 G HA3 0.016 3.976 3.960 -0.000 0.000 0.251 175 G C 0.107 175.067 174.900 0.099 0.000 1.008 175 G CA -0.105 45.081 45.100 0.142 0.000 0.724 175 G HN 1.302 nan 8.290 nan 0.000 0.514 176 G N -2.428 106.429 108.800 0.095 0.000 2.660 176 G HA2 0.753 4.713 3.960 -0.000 0.000 0.290 176 G HA3 0.753 4.713 3.960 -0.000 0.000 0.290 176 G C -1.422 173.539 174.900 0.102 0.000 1.432 176 G CA 0.096 45.245 45.100 0.082 0.000 0.807 176 G HN 1.477 nan 8.290 nan 0.000 0.485 177 V N 0.137 120.115 119.914 0.107 0.000 2.733 177 V HA 0.619 4.739 4.120 -0.000 0.000 0.306 177 V C -1.628 174.526 176.094 0.100 0.000 1.084 177 V CA -0.828 61.576 62.300 0.173 0.000 0.905 177 V CB 2.059 33.978 31.823 0.159 0.000 1.010 177 V HN 0.739 nan 8.190 nan 0.000 0.424 178 D N 4.725 125.181 120.400 0.094 0.000 2.456 178 D HA 0.292 4.932 4.640 -0.000 0.000 0.219 178 D C 0.761 176.853 176.300 -0.347 0.000 1.126 178 D CA -0.073 53.859 54.000 -0.112 0.000 0.890 178 D CB 0.861 41.600 40.800 -0.102 0.000 1.025 178 D HN 0.617 nan 8.370 nan 0.000 0.511 179 N N 2.291 120.833 118.700 -0.263 0.000 2.550 179 N HA -0.075 4.665 4.740 -0.000 0.000 0.186 179 N C 1.217 176.318 175.510 -0.682 0.000 1.110 179 N CA 0.236 53.024 53.050 -0.437 0.000 0.912 179 N CB 0.375 38.736 38.487 -0.209 0.000 0.968 179 N HN 0.451 nan 8.380 nan 0.000 0.448 180 A N 0.582 123.112 122.820 -0.484 0.000 2.123 180 A HA 0.031 4.351 4.320 -0.000 0.000 0.214 180 A C 1.665 178.977 177.584 -0.452 0.000 1.152 180 A CA 0.699 52.490 52.037 -0.409 0.000 0.728 180 A CB 0.091 18.938 19.000 -0.255 0.000 0.814 180 A HN 0.083 nan 8.150 nan 0.000 0.464 181 K N -0.386 119.668 120.400 -0.577 0.000 2.493 181 K HA 0.253 4.573 4.320 -0.000 0.000 0.207 181 K C -1.017 175.457 176.600 -0.211 0.000 1.033 181 K CA -0.180 55.869 56.287 -0.396 0.000 1.161 181 K CB 0.108 32.318 32.500 -0.483 0.000 0.873 181 K HN 0.722 nan 8.250 nan 0.000 0.491 182 Y N -3.898 116.244 120.300 -0.263 0.000 2.597 182 Y HA 0.524 5.074 4.550 0.000 0.000 0.340 182 Y C -0.575 175.259 175.900 -0.110 0.000 1.097 182 Y CA -1.418 56.595 58.100 -0.146 0.000 1.037 182 Y CB 0.920 39.300 38.460 -0.133 0.000 1.305 182 Y HN -0.313 nan 8.280 nan 0.000 0.463 183 S N 1.236 117.019 115.700 0.137 0.000 2.578 183 S HA 0.687 5.157 4.470 -0.000 0.000 0.283 183 S C 0.478 175.181 174.600 0.171 0.000 1.195 183 S CA 0.086 58.334 58.200 0.079 0.000 1.050 183 S CB 0.945 64.170 63.200 0.041 0.000 1.012 183 S HN 1.581 nan 8.310 nan 0.000 0.511 184 G N 2.931 111.797 108.800 0.110 0.000 2.569 184 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.259 184 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.259 184 G C -0.916 174.100 174.900 0.193 0.000 1.263 184 G CA -0.156 45.012 45.100 0.113 0.000 0.928 184 G HN 0.680 nan 8.290 nan 0.000 0.572 185 K N -0.476 119.995 120.400 0.118 0.000 2.203 185 K HA 0.622 4.942 4.320 -0.000 0.000 0.251 185 K C 0.326 176.892 176.600 -0.056 0.000 0.944 185 K CA -0.815 55.526 56.287 0.091 0.000 0.829 185 K CB 1.805 34.336 32.500 0.052 0.000 1.125 185 K HN 0.440 nan 8.250 nan 0.000 0.430 186 L N 2.260 123.350 121.223 -0.222 0.000 2.525 186 L HA 0.049 4.389 4.340 -0.000 0.000 0.278 186 L C -0.270 176.517 176.870 -0.139 0.000 1.218 186 L CA -0.245 54.410 54.840 -0.308 0.000 0.878 186 L CB 0.269 42.099 42.059 -0.381 0.000 1.127 186 L HN 0.263 nan 8.230 nan 0.000 0.492 187 V N 3.561 123.406 119.914 -0.116 0.000 2.370 187 V HA 0.389 4.509 4.120 -0.000 0.000 0.283 187 V C 0.524 176.569 176.094 -0.082 0.000 1.023 187 V CA -0.738 61.524 62.300 -0.063 0.000 0.857 187 V CB 1.452 33.265 31.823 -0.016 0.000 0.985 187 V HN 0.868 nan 8.190 nan 0.000 0.443 188 A N 5.274 128.056 122.820 -0.063 0.000 2.451 188 A HA 0.474 4.794 4.320 -0.000 0.000 0.266 188 A C 0.202 177.755 177.584 -0.053 0.000 1.119 188 A CA -0.179 51.818 52.037 -0.068 0.000 0.786 188 A CB -0.011 18.962 19.000 -0.045 0.000 1.061 188 A HN 0.743 nan 8.150 nan 0.000 0.503 189 E N 2.259 122.410 120.200 -0.082 0.000 2.183 189 E HA 0.242 4.592 4.350 -0.000 0.000 0.271 189 E C -0.559 176.016 176.600 -0.042 0.000 0.919 189 E CA -0.738 55.630 56.400 -0.053 0.000 0.781 189 E CB 1.329 30.969 29.700 -0.100 0.000 1.140 189 E HN 0.629 nan 8.360 nan 0.000 0.402 190 Q N 1.206 121.005 119.800 -0.003 0.000 2.304 190 Q HA 0.190 4.530 4.340 -0.000 0.000 0.260 190 Q C -0.089 175.925 176.000 0.023 0.000 0.965 190 Q CA -0.297 55.512 55.803 0.010 0.000 0.898 190 Q CB 1.074 29.825 28.738 0.021 0.000 1.196 190 Q HN 0.259 nan 8.270 nan 0.000 0.402 191 V N 3.188 123.125 119.914 0.038 0.000 2.521 191 V HA 0.010 4.130 4.120 -0.000 0.000 0.286 191 V C 1.465 177.601 176.094 0.070 0.000 1.034 191 V CA 0.681 63.027 62.300 0.076 0.000 1.045 191 V CB 0.650 32.566 31.823 0.155 0.000 0.974 191 V HN 0.952 nan 8.190 nan 0.000 0.480 192 T N -0.118 114.479 114.554 0.071 0.000 3.069 192 T HA 0.190 4.540 4.350 -0.000 0.000 0.252 192 T C 0.551 175.277 174.700 0.043 0.000 1.053 192 T CA 0.303 62.433 62.100 0.051 0.000 0.964 192 T CB 0.266 69.166 68.868 0.052 0.000 1.005 192 T HN 0.578 nan 8.240 nan 0.000 0.532 193 S N 0.652 116.388 115.700 0.060 0.000 2.548 193 S HA 0.515 4.985 4.470 -0.000 0.000 0.286 193 S C 0.998 175.587 174.600 -0.017 0.000 1.098 193 S CA -0.098 58.126 58.200 0.039 0.000 0.930 193 S CB 1.915 65.160 63.200 0.076 0.000 1.070 193 S HN 0.309 nan 8.310 nan 0.000 0.480 194 S N 2.769 118.423 115.700 -0.077 0.000 2.562 194 S HA 0.128 4.598 4.470 -0.000 0.000 0.221 194 S C 0.939 175.384 174.600 -0.258 0.000 0.975 194 S CA 0.284 58.357 58.200 -0.210 0.000 0.918 194 S CB -0.126 62.990 63.200 -0.140 0.000 0.772 194 S HN 0.657 nan 8.310 nan 0.000 0.531 195 Q N 0.466 120.235 119.800 -0.051 0.000 2.342 195 Q HA 0.576 4.916 4.340 -0.000 0.000 0.261 195 Q C 0.320 176.486 176.000 0.277 0.000 0.841 195 Q CA 0.778 56.627 55.803 0.077 0.000 0.969 195 Q CB 1.114 29.895 28.738 0.072 0.000 1.136 195 Q HN 0.609 nan 8.270 nan 0.000 0.528 196 A N 0.145 123.121 122.820 0.261 0.000 2.374 196 A HA 0.621 4.941 4.320 -0.000 0.000 0.317 196 A C -0.983 176.778 177.584 0.295 0.000 1.094 196 A CA -0.623 51.568 52.037 0.256 0.000 0.765 196 A CB 0.765 19.858 19.000 0.155 0.000 1.268 196 A HN 0.241 nan 8.150 nan 0.000 0.438 197 L N 2.816 124.167 121.223 0.212 0.000 2.391 197 L HA 0.227 4.567 4.340 -0.000 0.000 0.249 197 L C 0.540 177.496 176.870 0.144 0.000 1.308 197 L CA -0.014 54.932 54.840 0.177 0.000 1.209 197 L CB -0.684 41.478 42.059 0.172 0.000 1.401 197 L HN 0.825 nan 8.230 nan 0.000 0.416 198 T N -0.321 114.315 114.554 0.135 0.000 2.885 198 T HA 0.794 5.144 4.350 -0.000 0.000 0.285 198 T C -0.289 174.460 174.700 0.081 0.000 1.019 198 T CA -0.731 61.429 62.100 0.099 0.000 1.010 198 T CB 2.327 71.259 68.868 0.107 0.000 1.022 198 T HN 0.296 nan 8.240 nan 0.000 0.466 199 I N -1.131 119.487 120.570 0.081 0.000 3.042 199 I HA 0.745 4.915 4.170 -0.000 0.000 0.310 199 I C -0.238 175.997 176.117 0.196 0.000 1.117 199 I CA -1.187 60.171 61.300 0.095 0.000 1.003 199 I CB 2.239 40.243 38.000 0.007 0.000 1.228 199 I HN 0.639 nan 8.210 nan 0.000 0.443 200 S N 2.942 118.762 115.700 0.200 0.000 2.481 200 S HA 0.406 4.876 4.470 -0.000 0.000 0.276 200 S C -0.543 174.252 174.600 0.326 0.000 1.247 200 S CA -0.488 57.838 58.200 0.210 0.000 1.053 200 S CB 0.257 63.535 63.200 0.129 0.000 0.925 200 S HN 0.504 nan 8.310 nan 0.000 0.491 201 L N 6.423 127.824 121.223 0.297 0.000 2.257 201 L HA 0.624 4.964 4.340 -0.000 0.000 0.290 201 L C 0.799 177.757 176.870 0.147 0.000 1.044 201 L CA 0.090 55.010 54.840 0.133 0.000 0.810 201 L CB 0.663 42.817 42.059 0.158 0.000 1.193 201 L HN 0.773 nan 8.230 nan 0.000 0.425 202 A N 3.498 126.336 122.820 0.030 0.000 1.874 202 A HA 0.260 4.580 4.320 -0.000 0.000 0.214 202 A C 0.820 178.444 177.584 0.066 0.000 1.189 202 A CA 1.159 53.227 52.037 0.051 0.000 0.615 202 A CB -0.333 18.690 19.000 0.039 0.000 0.830 202 A HN 0.860 nan 8.150 nan 0.000 0.443 203 S N -2.774 112.939 115.700 0.021 0.000 2.565 203 S HA 0.582 5.052 4.470 -0.000 0.000 0.269 203 S C -1.320 173.265 174.600 -0.025 0.000 1.153 203 S CA -0.591 57.642 58.200 0.055 0.000 0.835 203 S CB 1.478 64.705 63.200 0.045 0.000 1.122 203 S HN 0.489 nan 8.310 nan 0.000 0.462 204 V N 2.465 122.391 119.914 0.020 0.000 2.487 204 V HA 0.542 4.662 4.120 -0.000 0.000 0.298 204 V C -0.541 175.528 176.094 -0.041 0.000 1.028 204 V CA -0.746 61.442 62.300 -0.186 0.000 0.860 204 V CB 1.647 33.284 31.823 -0.310 0.000 0.991 204 V HN 0.943 nan 8.190 nan 0.000 0.427 205 N N 4.272 122.891 118.700 -0.135 0.000 2.426 205 N HA 0.477 5.217 4.740 -0.000 0.000 0.257 205 N C -1.447 174.025 175.510 -0.063 0.000 1.002 205 N CA -0.312 52.717 53.050 -0.036 0.000 0.942 205 N CB 1.633 40.094 38.487 -0.043 0.000 1.112 205 N HN 0.558 nan 8.380 nan 0.000 0.499 206 L N 3.936 125.197 121.223 0.063 0.000 2.410 206 L HA 0.430 4.770 4.340 -0.000 0.000 0.270 206 L C 0.053 176.968 176.870 0.075 0.000 0.983 206 L CA -0.363 54.481 54.840 0.006 0.000 0.822 206 L CB 1.153 43.143 42.059 -0.115 0.000 1.285 206 L HN 0.455 nan 8.230 nan 0.000 0.409 207 K N 4.343 124.754 120.400 0.018 0.000 3.012 207 K HA -0.218 4.102 4.320 -0.000 0.000 0.259 207 K C 0.860 177.466 176.600 0.011 0.000 0.989 207 K CA 0.971 57.268 56.287 0.017 0.000 0.728 207 K CB -1.907 30.602 32.500 0.015 0.000 1.260 207 K HN 1.423 nan 8.250 nan 0.000 0.480 208 G N -0.851 107.951 108.800 0.002 0.000 2.153 208 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.252 208 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.252 208 G C -0.051 174.818 174.900 -0.050 0.000 0.994 208 G CA 0.570 45.659 45.100 -0.019 0.000 0.698 208 G HN 0.395 nan 8.290 nan 0.000 0.521 209 S N -0.630 115.039 115.700 -0.051 0.000 2.500 209 S HA 0.707 5.177 4.470 -0.000 0.000 0.301 209 S C 0.013 174.465 174.600 -0.245 0.000 1.092 209 S CA 0.100 58.178 58.200 -0.204 0.000 1.030 209 S CB 1.939 64.949 63.200 -0.317 0.000 1.031 209 S HN 0.720 nan 8.310 nan 0.000 0.483 210 S N 2.103 117.608 115.700 -0.325 0.000 2.499 210 S HA 0.636 5.106 4.470 -0.000 0.000 0.279 210 S C -1.259 173.105 174.600 -0.393 0.000 1.219 210 S CA -0.530 57.542 58.200 -0.213 0.000 1.062 210 S CB -0.174 62.954 63.200 -0.121 0.000 0.978 210 S HN 0.466 nan 8.310 nan 0.000 0.489 211 F N 3.124 123.048 119.950 -0.042 0.000 2.403 211 F HA 0.355 4.882 4.527 -0.000 0.000 0.355 211 F C 0.844 176.755 175.800 0.185 0.000 1.119 211 F CA -0.626 57.396 58.000 0.036 0.000 1.007 211 F CB 1.628 40.561 39.000 -0.111 0.000 1.194 211 F HN 0.417 nan 8.300 nan 0.000 0.443 212 S N 3.152 119.018 115.700 0.277 0.000 2.533 212 S HA 0.185 4.655 4.470 -0.000 0.000 0.282 212 S C 0.223 174.981 174.600 0.262 0.000 1.304 212 S CA -0.060 58.259 58.200 0.199 0.000 1.063 212 S CB 0.291 63.548 63.200 0.095 0.000 0.881 212 S HN 0.591 nan 8.310 nan 0.000 0.493 213 F N 3.310 123.203 119.950 -0.095 0.000 2.294 213 F HA 0.501 5.028 4.527 0.000 0.000 0.241 213 F C 1.652 177.332 175.800 -0.200 0.000 1.009 213 F CA 1.008 58.793 58.000 -0.358 0.000 1.165 213 F CB -0.572 38.090 39.000 -0.564 0.000 1.445 213 F HN 0.713 nan 8.300 nan 0.000 0.632 214 G N 1.920 110.633 108.800 -0.145 0.000 2.137 214 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.237 214 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.237 214 G C -0.433 174.293 174.900 -0.291 0.000 1.002 214 G CA 0.428 45.426 45.100 -0.170 0.000 0.702 214 G HN 0.531 nan 8.290 nan 0.000 0.515 215 D N -0.769 119.337 120.400 -0.489 0.000 2.533 215 D HA 0.632 5.272 4.640 -0.000 0.000 0.247 215 D C 0.938 177.263 176.300 0.041 0.000 1.056 215 D CA 0.546 54.331 54.000 -0.358 0.000 1.054 215 D CB 1.263 41.639 40.800 -0.706 0.000 1.400 215 D HN 0.455 nan 8.370 nan 0.000 0.533 216 G N -0.576 108.272 108.800 0.081 0.000 2.483 216 G HA2 0.520 4.480 3.960 -0.000 0.000 0.248 216 G HA3 0.520 4.480 3.960 -0.000 0.000 0.248 216 G C -0.817 174.234 174.900 0.251 0.000 1.248 216 G CA -0.015 45.183 45.100 0.162 0.000 0.838 216 G HN 0.419 nan 8.290 nan 0.000 0.566 217 A N 1.641 124.590 122.820 0.214 0.000 2.359 217 A HA 0.578 4.898 4.320 -0.000 0.000 0.303 217 A C -0.656 176.970 177.584 0.071 0.000 1.066 217 A CA -0.662 51.459 52.037 0.140 0.000 0.730 217 A CB 1.662 20.730 19.000 0.112 0.000 1.211 217 A HN 1.030 nan 8.150 nan 0.000 0.439 218 L N 3.326 124.574 121.223 0.041 0.000 2.360 218 L HA 0.435 4.775 4.340 -0.000 0.000 0.276 218 L C -0.591 176.292 176.870 0.022 0.000 1.121 218 L CA 0.126 54.995 54.840 0.049 0.000 0.845 218 L CB 0.246 42.337 42.059 0.053 0.000 1.143 218 L HN 0.573 nan 8.230 nan 0.000 0.452 219 L N 5.367 126.629 121.223 0.065 0.000 2.358 219 L HA 0.319 4.659 4.340 -0.000 0.000 0.274 219 L C -0.497 176.479 176.870 0.176 0.000 1.136 219 L CA -0.263 54.633 54.840 0.093 0.000 0.970 219 L CB 0.127 42.218 42.059 0.054 0.000 1.314 219 L HN 0.592 nan 8.230 nan 0.000 0.427 220 D N 0.817 121.275 120.400 0.095 0.000 2.441 220 D HA 0.118 4.758 4.640 -0.000 0.000 0.231 220 D C 1.208 177.527 176.300 0.032 0.000 1.073 220 D CA -0.316 53.721 54.000 0.062 0.000 0.850 220 D CB 1.615 42.437 40.800 0.038 0.000 1.062 220 D HN 0.406 nan 8.370 nan 0.000 0.524 221 S N 1.743 117.437 115.700 -0.011 0.000 2.442 221 S HA -0.069 4.401 4.470 -0.000 0.000 0.236 221 S C 1.755 176.340 174.600 -0.023 0.000 1.007 221 S CA 0.732 58.897 58.200 -0.060 0.000 0.965 221 S CB -0.075 63.036 63.200 -0.148 0.000 0.773 221 S HN 0.429 nan 8.310 nan 0.000 0.504 222 G N 0.374 109.160 108.800 -0.023 0.000 3.233 222 G HA2 0.347 4.307 3.960 -0.000 0.000 0.227 222 G HA3 0.347 4.307 3.960 -0.000 0.000 0.227 222 G C -0.039 174.854 174.900 -0.011 0.000 1.175 222 G CA -0.175 44.911 45.100 -0.024 0.000 0.781 222 G HN 0.456 nan 8.290 nan 0.000 0.542 223 T N 0.003 114.566 114.554 0.015 0.000 2.823 223 T HA 0.358 4.708 4.350 -0.000 0.000 0.279 223 T C 1.365 176.102 174.700 0.061 0.000 0.998 223 T CA -0.357 61.763 62.100 0.032 0.000 0.994 223 T CB 1.962 70.853 68.868 0.037 0.000 0.960 223 T HN -0.009 nan 8.240 nan 0.000 0.448 224 T N 3.063 117.651 114.554 0.057 0.000 2.770 224 T HA 0.131 4.481 4.350 -0.000 0.000 0.263 224 T C 1.025 175.716 174.700 -0.014 0.000 1.039 224 T CA 0.992 63.104 62.100 0.021 0.000 1.142 224 T CB -0.060 68.772 68.868 -0.059 0.000 0.868 224 T HN 0.316 nan 8.240 nan 0.000 0.435 225 L N -0.308 120.908 121.223 -0.010 0.000 2.558 225 L HA 0.488 4.828 4.340 -0.000 0.000 0.260 225 L C -0.043 176.742 176.870 -0.142 0.000 1.130 225 L CA -0.932 53.810 54.840 -0.164 0.000 1.049 225 L CB 0.938 42.773 42.059 -0.373 0.000 1.758 225 L HN -0.074 nan 8.230 nan 0.000 0.555 226 T N -0.768 113.568 114.554 -0.364 0.000 2.841 226 T HA 0.577 4.927 4.350 -0.000 0.000 0.283 226 T C -1.463 172.858 174.700 -0.632 0.000 1.000 226 T CA -0.304 61.588 62.100 -0.347 0.000 0.977 226 T CB 0.965 69.685 68.868 -0.246 0.000 0.979 226 T HN 0.148 nan 8.240 nan 0.000 0.446 227 Y N 1.641 121.714 120.300 -0.380 0.000 2.391 227 Y HA 0.697 5.247 4.550 -0.000 0.000 0.341 227 Y C -0.646 175.029 175.900 -0.375 0.000 0.965 227 Y CA -1.009 56.951 58.100 -0.234 0.000 1.067 227 Y CB 1.407 39.805 38.460 -0.105 0.000 1.199 227 Y HN 0.533 nan 8.280 nan 0.000 0.450 228 F N 2.431 122.489 119.950 0.179 0.000 2.620 228 F HA 0.610 5.137 4.527 -0.000 0.000 0.320 228 F C -2.416 173.544 175.800 0.267 0.000 1.069 228 F CA -2.964 55.156 58.000 0.199 0.000 0.953 228 F CB 1.704 40.843 39.000 0.232 0.000 1.322 228 F HN 0.239 nan 8.300 nan 0.000 0.479 229 P HA 0.029 nan 4.420 nan 0.000 0.266 229 P C 0.456 177.976 177.300 0.366 0.000 1.193 229 P CA 0.400 63.730 63.100 0.384 0.000 0.770 229 P CB 0.566 32.485 31.700 0.365 0.000 0.836 230 S N 1.231 117.090 115.700 0.265 0.000 2.374 230 S HA -0.245 4.225 4.470 -0.000 0.000 0.227 230 S C 1.283 176.018 174.600 0.224 0.000 1.037 230 S CA 1.843 60.181 58.200 0.230 0.000 1.024 230 S CB -1.088 62.191 63.200 0.132 0.000 0.861 230 S HN 0.387 nan 8.310 nan 0.000 0.456 231 D N 0.717 121.240 120.400 0.205 0.000 2.117 231 D HA 0.029 4.669 4.640 -0.000 0.000 0.198 231 D C 1.527 177.950 176.300 0.206 0.000 0.982 231 D CA 0.864 54.970 54.000 0.177 0.000 0.828 231 D CB -0.538 40.355 40.800 0.155 0.000 0.967 231 D HN 0.490 nan 8.370 nan 0.000 0.464 232 F N 1.333 121.350 119.950 0.112 0.000 2.146 232 F HA -0.111 4.416 4.527 -0.000 0.000 0.298 232 F C 2.247 178.020 175.800 -0.045 0.000 1.096 232 F CA 1.342 59.364 58.000 0.036 0.000 1.275 232 F CB 0.012 39.061 39.000 0.082 0.000 1.008 232 F HN -0.065 nan 8.300 nan 0.000 0.480 233 A N 0.323 123.250 122.820 0.179 0.000 1.908 233 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 233 A C 2.328 179.927 177.584 0.026 0.000 1.181 233 A CA 1.789 53.922 52.037 0.160 0.000 0.627 233 A CB -1.490 17.764 19.000 0.424 0.000 0.818 233 A HN 0.482 nan 8.150 nan 0.000 0.445 234 A N -0.909 121.969 122.820 0.096 0.000 1.930 234 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 234 A C 2.112 179.621 177.584 -0.126 0.000 1.175 234 A CA 1.542 53.611 52.037 0.053 0.000 0.627 234 A CB -0.499 18.581 19.000 0.134 0.000 0.815 234 A HN 0.659 nan 8.150 nan 0.000 0.443 235 Q N -0.392 119.305 119.800 -0.172 0.000 2.050 235 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 235 Q C 2.082 177.816 176.000 -0.442 0.000 0.980 235 Q CA 1.516 57.189 55.803 -0.216 0.000 0.840 235 Q CB -0.330 28.297 28.738 -0.184 0.000 0.898 235 Q HN 0.687 nan 8.270 nan 0.000 0.424 236 L N -0.003 120.793 121.223 -0.712 0.000 2.056 236 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 236 L C 2.537 179.115 176.870 -0.486 0.000 1.078 236 L CA 0.898 55.287 54.840 -0.752 0.000 0.749 236 L CB -0.642 41.043 42.059 -0.624 0.000 0.901 236 L HN 0.205 nan 8.230 nan 0.000 0.433 237 A N 0.122 122.601 122.820 -0.567 0.000 1.902 237 A HA -0.300 4.020 4.320 -0.000 0.000 0.217 237 A C 1.968 179.136 177.584 -0.692 0.000 1.181 237 A CA 2.213 53.580 52.037 -1.117 0.000 0.623 237 A CB -0.680 17.507 19.000 -1.355 0.000 0.818 237 A HN 0.461 nan 8.150 nan 0.000 0.443 238 D N -0.914 119.249 120.400 -0.396 0.000 2.144 238 D HA -0.162 4.478 4.640 -0.000 0.000 0.200 238 D C 1.927 178.102 176.300 -0.210 0.000 0.978 238 D CA 1.546 55.405 54.000 -0.236 0.000 0.833 238 D CB -0.027 40.697 40.800 -0.125 0.000 0.961 238 D HN 0.325 nan 8.370 nan 0.000 0.470 239 K N -0.071 120.202 120.400 -0.211 0.000 2.103 239 K HA 0.110 4.430 4.320 -0.000 0.000 0.204 239 K C 1.746 178.235 176.600 -0.185 0.000 1.052 239 K CA 1.257 57.470 56.287 -0.123 0.000 0.945 239 K CB -0.353 32.139 32.500 -0.014 0.000 0.722 239 K HN 0.123 nan 8.250 nan 0.000 0.443 240 A N -0.631 121.988 122.820 -0.335 0.000 2.067 240 A HA 0.228 4.548 4.320 -0.000 0.000 0.217 240 A C 1.494 178.856 177.584 -0.371 0.000 1.156 240 A CA 0.979 52.799 52.037 -0.363 0.000 0.683 240 A CB -0.561 18.067 19.000 -0.619 0.000 0.808 240 A HN 0.506 nan 8.150 nan 0.000 0.455 241 G N -1.897 106.671 108.800 -0.386 0.000 2.137 241 G HA2 0.112 4.072 3.960 -0.000 0.000 0.237 241 G HA3 0.112 4.072 3.960 -0.000 0.000 0.237 241 G C 0.390 175.081 174.900 -0.348 0.000 1.002 241 G CA 0.432 45.360 45.100 -0.287 0.000 0.702 241 G HN 1.501 nan 8.290 nan 0.000 0.515 242 A N -0.325 122.113 122.820 -0.636 0.000 2.332 242 A HA 0.821 5.141 4.320 -0.000 0.000 0.258 242 A C 0.605 178.098 177.584 -0.151 0.000 1.087 242 A CA -0.060 51.647 52.037 -0.550 0.000 0.802 242 A CB 0.537 18.809 19.000 -1.214 0.000 1.042 242 A HN 0.382 nan 8.150 nan 0.000 0.489 243 R N 0.533 121.118 120.500 0.143 0.000 2.476 243 R HA 0.356 4.696 4.340 -0.000 0.000 0.305 243 R C -1.458 175.056 176.300 0.355 0.000 0.965 243 R CA -0.814 55.417 56.100 0.219 0.000 0.867 243 R CB 1.240 31.617 30.300 0.129 0.000 1.176 243 R HN 0.634 nan 8.270 nan 0.000 0.447 244 L N 3.210 124.591 121.223 0.263 0.000 2.410 244 L HA 0.249 4.589 4.340 -0.000 0.000 0.273 244 L C -0.693 176.246 176.870 0.116 0.000 1.152 244 L CA 0.173 55.032 54.840 0.032 0.000 0.855 244 L CB 0.974 42.998 42.059 -0.058 0.000 1.129 244 L HN 0.309 nan 8.230 nan 0.000 0.463 245 V N 5.332 125.342 119.914 0.161 0.000 2.577 245 V HA 0.307 4.427 4.120 -0.000 0.000 0.303 245 V C -0.278 175.879 176.094 0.105 0.000 1.042 245 V CA -0.707 61.666 62.300 0.121 0.000 0.872 245 V CB 1.534 33.384 31.823 0.044 0.000 0.998 245 V HN 0.777 nan 8.190 nan 0.000 0.423 246 Q N 2.652 122.445 119.800 -0.010 0.000 2.307 246 Q HA 0.296 4.636 4.340 -0.000 0.000 0.259 246 Q C 0.592 176.478 176.000 -0.189 0.000 0.998 246 Q CA -0.204 55.407 55.803 -0.319 0.000 0.923 246 Q CB 1.485 29.958 28.738 -0.442 0.000 1.196 246 Q HN 0.869 nan 8.270 nan 0.000 0.416 247 V N 0.738 120.559 119.914 -0.155 0.000 3.644 247 V HA 0.622 4.742 4.120 -0.000 0.000 0.267 247 V C 0.265 176.318 176.094 -0.068 0.000 1.277 247 V CA 0.582 62.856 62.300 -0.043 0.000 1.096 247 V CB 0.048 31.914 31.823 0.071 0.000 0.828 247 V HN 0.611 nan 8.190 nan 0.000 0.446 248 A N -0.016 122.721 122.820 -0.139 0.000 2.588 248 A HA 0.668 4.988 4.320 -0.000 0.000 0.290 248 A C 0.773 178.267 177.584 -0.150 0.000 1.136 248 A CA -0.138 51.838 52.037 -0.101 0.000 0.681 248 A CB 0.939 19.908 19.000 -0.053 0.000 1.282 248 A HN 0.018 nan 8.150 nan 0.000 0.421 249 R N -0.215 120.233 120.500 -0.086 0.000 2.117 249 R HA -0.180 4.160 4.340 -0.000 0.000 0.243 249 R C 0.279 176.535 176.300 -0.074 0.000 1.143 249 R CA 2.398 58.455 56.100 -0.072 0.000 0.968 249 R CB 0.025 30.310 30.300 -0.025 0.000 0.863 249 R HN 0.791 nan 8.270 nan 0.000 0.444 250 D N -1.351 119.018 120.400 -0.052 0.000 2.571 250 D HA 0.081 4.721 4.640 -0.000 0.000 0.239 250 D C -0.728 175.595 176.300 0.038 0.000 1.267 250 D CA -0.257 53.756 54.000 0.023 0.000 0.823 250 D CB 0.520 41.345 40.800 0.042 0.000 1.056 250 D HN -0.021 nan 8.370 nan 0.000 0.494 251 Q N 0.035 119.782 119.800 -0.087 0.000 2.289 251 Q HA 0.457 4.797 4.340 -0.000 0.000 0.270 251 Q C -2.027 173.874 176.000 -0.165 0.000 1.038 251 Q CA -0.505 55.294 55.803 -0.006 0.000 0.812 251 Q CB 1.893 30.640 28.738 0.015 0.000 1.300 251 Q HN 0.083 nan 8.270 nan 0.000 0.427 252 Y N 1.933 122.252 120.300 0.033 0.000 2.446 252 Y HA 0.728 5.278 4.550 -0.000 0.000 0.345 252 Y C -0.630 175.265 175.900 -0.008 0.000 0.984 252 Y CA -0.774 57.326 58.100 -0.000 0.000 1.058 252 Y CB 1.626 40.049 38.460 -0.060 0.000 1.220 252 Y HN 0.449 nan 8.280 nan 0.000 0.455 253 L N 2.430 123.745 121.223 0.152 0.000 2.388 253 L HA 0.492 4.832 4.340 -0.000 0.000 0.264 253 L C -1.353 175.575 176.870 0.097 0.000 0.998 253 L CA -1.090 53.810 54.840 0.099 0.000 0.817 253 L CB 2.209 44.322 42.059 0.090 0.000 1.338 253 L HN 0.581 nan 8.230 nan 0.000 0.414 254 Y N 1.322 121.756 120.300 0.224 0.000 2.336 254 Y HA 0.361 4.911 4.550 -0.000 0.000 0.335 254 Y C -0.155 175.854 175.900 0.181 0.000 1.046 254 Y CA 0.138 58.407 58.100 0.282 0.000 1.198 254 Y CB 0.806 39.510 38.460 0.407 0.000 1.182 254 Y HN 0.269 nan 8.280 nan 0.000 0.502 255 F N 3.501 123.634 119.950 0.305 0.000 2.497 255 F HA 0.677 5.204 4.527 -0.000 0.000 0.331 255 F C -0.181 175.726 175.800 0.178 0.000 1.060 255 F CA -0.962 57.174 58.000 0.227 0.000 0.989 255 F CB 1.516 40.603 39.000 0.145 0.000 1.245 255 F HN 0.266 nan 8.300 nan 0.000 0.486 256 I N 0.373 121.142 120.570 0.330 0.000 2.841 256 I HA 0.166 4.336 4.170 -0.000 0.000 0.298 256 I C -1.300 174.920 176.117 0.171 0.000 1.304 256 I CA -0.768 60.640 61.300 0.179 0.000 1.019 256 I CB 1.836 39.918 38.000 0.137 0.000 1.282 256 I HN 0.453 nan 8.210 nan 0.000 0.432 257 D N 4.884 125.347 120.400 0.104 0.000 2.487 257 D HA -0.016 4.624 4.640 -0.000 0.000 0.243 257 D C 0.974 177.333 176.300 0.099 0.000 1.154 257 D CA 0.286 54.340 54.000 0.090 0.000 0.876 257 D CB 1.073 41.904 40.800 0.052 0.000 1.161 257 D HN 0.644 nan 8.370 nan 0.000 0.478 258 c N 3.595 122.255 118.600 0.100 0.000 2.409 258 c HA -0.097 4.473 4.570 -0.000 0.000 0.284 258 c C 1.734 175.867 174.090 0.071 0.000 1.354 258 c CA 0.207 56.591 56.329 0.091 0.000 1.787 258 c CB -0.824 41.732 42.510 0.077 0.000 1.900 258 c HN 0.588 nan 8.230 nan 0.000 0.520 259 N N 0.559 119.295 118.700 0.060 0.000 2.251 259 N HA 0.011 4.751 4.740 -0.000 0.000 0.217 259 N C 0.525 176.063 175.510 0.047 0.000 1.124 259 N CA 0.195 53.273 53.050 0.047 0.000 0.843 259 N CB 0.137 38.646 38.487 0.036 0.000 1.024 259 N HN 0.670 nan 8.380 nan 0.000 0.501 260 T N -1.146 113.443 114.554 0.058 0.000 2.932 260 T HA -0.017 4.333 4.350 -0.000 0.000 0.312 260 T C 0.248 174.982 174.700 0.056 0.000 1.071 260 T CA -0.534 61.597 62.100 0.051 0.000 1.128 260 T CB 1.195 70.099 68.868 0.060 0.000 0.984 260 T HN -0.045 nan 8.240 nan 0.000 0.549 261 D N 1.864 122.290 120.400 0.044 0.000 2.382 261 D HA 0.066 4.706 4.640 -0.000 0.000 0.259 261 D C 1.222 177.561 176.300 0.065 0.000 1.224 261 D CA 0.050 54.077 54.000 0.045 0.000 0.894 261 D CB 0.561 41.380 40.800 0.031 0.000 1.127 261 D HN 0.737 nan 8.370 nan 0.000 0.487 262 T N -0.470 114.128 114.554 0.074 0.000 3.174 262 T HA 0.045 4.395 4.350 -0.000 0.000 0.269 262 T C 1.524 176.273 174.700 0.082 0.000 1.017 262 T CA 0.137 62.296 62.100 0.098 0.000 0.899 262 T CB -0.242 68.691 68.868 0.108 0.000 1.077 262 T HN 0.242 nan 8.240 nan 0.000 0.552 263 S N 0.522 116.259 115.700 0.062 0.000 2.481 263 S HA 0.232 4.702 4.470 -0.000 0.000 0.231 263 S C 1.380 176.012 174.600 0.053 0.000 0.996 263 S CA 0.098 58.329 58.200 0.052 0.000 0.942 263 S CB -0.611 62.613 63.200 0.040 0.000 0.768 263 S HN 0.695 nan 8.310 nan 0.000 0.520 264 G N 0.968 109.803 108.800 0.058 0.000 2.525 264 G HA2 0.525 4.485 3.960 -0.000 0.000 0.287 264 G HA3 0.525 4.485 3.960 -0.000 0.000 0.287 264 G C -0.297 174.644 174.900 0.069 0.000 1.350 264 G CA -0.016 45.116 45.100 0.053 0.000 1.039 264 G HN 0.576 nan 8.290 nan 0.000 0.513 265 T N -3.888 110.703 114.554 0.061 0.000 2.901 265 T HA 0.670 5.020 4.350 -0.000 0.000 0.293 265 T C -0.734 174.002 174.700 0.059 0.000 1.084 265 T CA -0.672 61.476 62.100 0.080 0.000 1.008 265 T CB 1.957 70.865 68.868 0.067 0.000 1.170 265 T HN 0.417 nan 8.240 nan 0.000 0.509 266 T N 1.559 116.173 114.554 0.100 0.000 2.792 266 T HA 0.606 4.956 4.350 -0.000 0.000 0.280 266 T C -0.558 174.143 174.700 0.001 0.000 0.990 266 T CA -0.568 61.519 62.100 -0.022 0.000 0.960 266 T CB 1.267 70.079 68.868 -0.093 0.000 0.939 266 T HN 0.642 nan 8.240 nan 0.000 0.439 267 V N 4.288 124.109 119.914 -0.154 0.000 2.435 267 V HA 0.543 4.663 4.120 -0.000 0.000 0.290 267 V C -0.890 175.058 176.094 -0.243 0.000 1.030 267 V CA -0.822 61.458 62.300 -0.033 0.000 0.881 267 V CB 0.928 32.761 31.823 0.016 0.000 0.983 267 V HN 0.776 nan 8.190 nan 0.000 0.445 268 F N 3.455 123.493 119.950 0.146 0.000 2.444 268 F HA 0.527 5.054 4.527 -0.000 0.000 0.342 268 F C 0.548 176.285 175.800 -0.105 0.000 1.121 268 F CA -0.596 57.404 58.000 -0.000 0.000 0.997 268 F CB 1.367 40.447 39.000 0.134 0.000 1.130 268 F HN 0.389 nan 8.300 nan 0.000 0.454 269 N N 4.009 122.618 118.700 -0.152 0.000 2.407 269 N HA 0.401 5.141 4.740 -0.000 0.000 0.277 269 N C -1.178 174.183 175.510 -0.249 0.000 0.995 269 N CA -0.352 52.652 53.050 -0.077 0.000 0.903 269 N CB 1.722 40.205 38.487 -0.006 0.000 1.218 269 N HN 0.313 nan 8.380 nan 0.000 0.487 270 F N -0.516 119.522 119.950 0.147 0.000 2.450 270 F HA 0.377 4.904 4.527 -0.000 0.000 0.328 270 F C 1.984 177.834 175.800 0.083 0.000 1.068 270 F CA -0.659 57.411 58.000 0.118 0.000 1.007 270 F CB 0.806 39.868 39.000 0.103 0.000 1.251 270 F HN 0.492 nan 8.300 nan 0.000 0.492 271 G N 0.214 109.169 108.800 0.259 0.000 2.505 271 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.220 271 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.220 271 G C 1.196 176.167 174.900 0.117 0.000 1.145 271 G CA 1.194 46.382 45.100 0.147 0.000 0.761 271 G HN 0.564 nan 8.290 nan 0.000 0.571 272 N N -0.121 118.655 118.700 0.126 0.000 2.314 272 N HA 0.272 5.012 4.740 -0.000 0.000 0.200 272 N C 1.382 176.946 175.510 0.091 0.000 1.135 272 N CA 0.970 54.071 53.050 0.085 0.000 0.835 272 N CB 0.029 38.549 38.487 0.055 0.000 0.989 272 N HN 0.404 nan 8.380 nan 0.000 0.478 273 G N -1.282 107.596 108.800 0.130 0.000 2.176 273 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.232 273 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.232 273 G C 0.251 175.244 174.900 0.156 0.000 0.986 273 G CA 0.004 45.178 45.100 0.123 0.000 0.643 273 G HN 0.613 nan 8.290 nan 0.000 0.522 274 A N 0.087 123.028 122.820 0.203 0.000 2.531 274 A HA 0.543 4.863 4.320 -0.000 0.000 0.236 274 A C 0.529 178.339 177.584 0.378 0.000 1.062 274 A CA 1.354 53.528 52.037 0.229 0.000 0.760 274 A CB 0.395 19.479 19.000 0.141 0.000 0.995 274 A HN 0.827 nan 8.150 nan 0.000 0.501 275 K N 2.427 123.005 120.400 0.297 0.000 2.471 275 K HA 0.568 4.888 4.320 -0.000 0.000 0.252 275 K C -1.676 175.112 176.600 0.314 0.000 0.938 275 K CA -0.591 55.881 56.287 0.309 0.000 0.796 275 K CB 0.958 33.570 32.500 0.188 0.000 1.161 275 K HN 0.554 nan 8.250 nan 0.000 0.425 276 I N 3.414 124.246 120.570 0.436 0.000 2.466 276 I HA 0.226 4.396 4.170 -0.000 0.000 0.289 276 I C -0.442 175.903 176.117 0.379 0.000 1.026 276 I CA -0.573 60.940 61.300 0.355 0.000 1.078 276 I CB 1.881 40.080 38.000 0.332 0.000 1.249 276 I HN 0.599 nan 8.210 nan 0.000 0.429 277 T N 5.685 120.376 114.554 0.228 0.000 2.749 277 T HA 0.537 4.887 4.350 -0.000 0.000 0.287 277 T C 0.019 174.800 174.700 0.134 0.000 0.970 277 T CA -0.411 61.805 62.100 0.193 0.000 0.980 277 T CB 1.600 70.537 68.868 0.116 0.000 0.924 277 T HN 0.232 nan 8.240 nan 0.000 0.456 278 V N 7.086 127.112 119.914 0.187 0.000 2.417 278 V HA 0.413 4.533 4.120 -0.000 0.000 0.291 278 V C -2.093 174.005 176.094 0.007 0.000 1.024 278 V CA -2.364 59.941 62.300 0.009 0.000 0.861 278 V CB 1.510 33.530 31.823 0.328 0.000 0.985 278 V HN 0.686 nan 8.190 nan 0.000 0.436 279 P HA 0.188 nan 4.420 nan 0.000 0.271 279 P C 0.017 177.370 177.300 0.088 0.000 1.216 279 P CA -0.222 62.858 63.100 -0.033 0.000 0.776 279 P CB 0.865 32.525 31.700 -0.067 0.000 0.881 280 N N 0.725 119.530 118.700 0.175 0.000 2.573 280 N HA -0.088 4.652 4.740 -0.000 0.000 0.187 280 N C 1.561 177.225 175.510 0.257 0.000 1.107 280 N CA 1.139 54.383 53.050 0.323 0.000 0.918 280 N CB -0.797 37.830 38.487 0.234 0.000 0.966 280 N HN 0.535 nan 8.380 nan 0.000 0.448 281 T N -1.556 113.073 114.554 0.124 0.000 2.881 281 T HA -0.057 4.293 4.350 -0.000 0.000 0.270 281 T C 1.342 176.060 174.700 0.031 0.000 1.068 281 T CA 0.838 62.988 62.100 0.083 0.000 1.131 281 T CB -0.024 68.879 68.868 0.058 0.000 0.871 281 T HN 0.086 nan 8.240 nan 0.000 0.479 282 E N 0.592 120.744 120.200 -0.081 0.000 2.478 282 E HA -0.020 4.330 4.350 -0.000 0.000 0.198 282 E C 0.404 176.696 176.600 -0.513 0.000 1.046 282 E CA 0.630 56.850 56.400 -0.299 0.000 0.870 282 E CB -0.149 29.280 29.700 -0.453 0.000 0.818 282 E HN 0.780 nan 8.360 nan 0.000 0.527 283 Y N -0.668 119.680 120.300 0.080 0.000 2.555 283 Y HA 0.161 4.711 4.550 0.000 0.000 0.259 283 Y C 0.323 176.334 175.900 0.185 0.000 1.179 283 Y CA -0.173 57.957 58.100 0.050 0.000 1.230 283 Y CB 0.899 39.381 38.460 0.036 0.000 1.146 283 Y HN -0.282 nan 8.280 nan 0.000 0.526 284 V N 0.771 120.822 119.914 0.228 0.000 2.349 284 V HA 0.183 4.303 4.120 -0.000 0.000 0.284 284 V C -1.356 174.840 176.094 0.171 0.000 1.014 284 V CA -1.112 61.320 62.300 0.220 0.000 0.826 284 V CB 0.772 32.700 31.823 0.174 0.000 1.009 284 V HN 0.117 nan 8.190 nan 0.000 0.431 285 Y N 4.243 124.574 120.300 0.051 0.000 2.369 285 Y HA 0.430 4.980 4.550 0.000 0.000 0.337 285 Y C 0.582 176.494 175.900 0.021 0.000 0.961 285 Y CA -0.437 57.669 58.100 0.009 0.000 1.186 285 Y CB 1.118 39.563 38.460 -0.024 0.000 1.139 285 Y HN 0.575 nan 8.280 nan 0.000 0.494 286 Q N 5.379 124.984 119.800 -0.325 0.000 2.286 286 Q HA 0.100 4.440 4.340 -0.000 0.000 0.267 286 Q C -0.556 175.327 176.000 -0.195 0.000 1.028 286 Q CA 0.059 55.748 55.803 -0.189 0.000 0.901 286 Q CB 0.630 29.261 28.738 -0.179 0.000 1.183 286 Q HN 0.718 nan 8.270 nan 0.000 0.392 287 N N 0.561 119.273 118.700 0.021 0.000 2.458 287 N HA 0.143 4.883 4.740 -0.000 0.000 0.271 287 N C 1.182 176.720 175.510 0.048 0.000 1.210 287 N CA 0.038 53.142 53.050 0.090 0.000 0.978 287 N CB 0.718 39.313 38.487 0.180 0.000 1.206 287 N HN 0.684 nan 8.380 nan 0.000 0.536 288 G N -0.457 108.380 108.800 0.061 0.000 2.450 288 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.220 288 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.220 288 G C 0.349 175.274 174.900 0.042 0.000 1.130 288 G CA 1.006 46.130 45.100 0.040 0.000 0.760 288 G HN 0.734 nan 8.290 nan 0.000 0.557 289 D N -0.631 119.808 120.400 0.065 0.000 2.469 289 D HA 0.395 5.035 4.640 -0.000 0.000 0.278 289 D C 1.466 177.803 176.300 0.062 0.000 1.231 289 D CA -0.181 53.855 54.000 0.060 0.000 1.075 289 D CB -0.207 40.636 40.800 0.072 0.000 1.121 289 D HN -0.058 nan 8.370 nan 0.000 0.571 290 G N -1.526 107.309 108.800 0.059 0.000 3.279 290 G HA2 0.248 4.208 3.960 -0.000 0.000 0.230 290 G HA3 0.248 4.208 3.960 -0.000 0.000 0.230 290 G C 0.293 175.246 174.900 0.088 0.000 1.230 290 G CA 0.450 45.585 45.100 0.058 0.000 0.891 290 G HN 0.695 nan 8.290 nan 0.000 0.518 291 T N -3.191 111.443 114.554 0.134 0.000 2.950 291 T HA 0.597 4.947 4.350 -0.000 0.000 0.288 291 T C -0.645 174.195 174.700 0.234 0.000 1.035 291 T CA -0.904 61.328 62.100 0.220 0.000 1.028 291 T CB 2.254 71.321 68.868 0.332 0.000 1.109 291 T HN -0.051 nan 8.240 nan 0.000 0.514 292 c N 2.026 120.799 118.600 0.289 0.000 2.482 292 c HA 0.593 5.163 4.570 -0.000 0.000 0.317 292 c C 0.227 174.417 174.090 0.167 0.000 1.197 292 c CA -1.037 55.421 56.329 0.214 0.000 1.432 292 c CB 0.434 43.051 42.510 0.179 0.000 2.062 292 c HN 0.911 nan 8.230 nan 0.000 0.471 293 L N 2.077 123.323 121.223 0.038 0.000 2.417 293 L HA 0.232 4.572 4.340 -0.000 0.000 0.268 293 L C 0.150 177.121 176.870 0.169 0.000 1.158 293 L CA -0.021 54.742 54.840 -0.128 0.000 0.819 293 L CB 0.418 42.361 42.059 -0.193 0.000 1.112 293 L HN 0.678 nan 8.230 nan 0.000 0.458 294 W N 1.778 123.075 121.300 -0.006 0.000 2.150 294 W HA 0.252 4.912 4.660 -0.000 0.000 0.341 294 W C 1.180 177.736 176.519 0.061 0.000 1.276 294 W CA -0.565 56.823 57.345 0.073 0.000 1.238 294 W CB 0.954 30.459 29.460 0.076 0.000 1.128 294 W HN 0.550 nan 8.180 nan 0.000 0.581 295 G N 4.048 112.730 108.800 -0.196 0.000 2.848 295 G HA2 0.060 4.020 3.960 -0.000 0.000 0.208 295 G HA3 0.060 4.020 3.960 -0.000 0.000 0.208 295 G C 0.080 174.728 174.900 -0.421 0.000 1.152 295 G CA -0.080 44.881 45.100 -0.233 0.000 0.789 295 G HN 0.341 nan 8.290 nan 0.000 0.531 296 I N 0.366 120.394 120.570 -0.903 0.000 2.441 296 I HA 0.388 4.558 4.170 -0.000 0.000 0.295 296 I C -0.776 175.114 176.117 -0.379 0.000 0.994 296 I CA -0.747 60.069 61.300 -0.806 0.000 1.144 296 I CB 2.112 39.392 38.000 -1.201 0.000 1.314 296 I HN -0.068 nan 8.210 nan 0.000 0.445 297 Q N 6.322 125.933 119.800 -0.315 0.000 2.421 297 Q HA 0.498 4.838 4.340 -0.000 0.000 0.280 297 Q C -2.651 173.457 176.000 0.180 0.000 1.085 297 Q CA -1.904 53.888 55.803 -0.020 0.000 0.807 297 Q CB 2.535 31.096 28.738 -0.296 0.000 1.405 297 Q HN 0.270 nan 8.270 nan 0.000 0.419 298 P HA 0.245 nan 4.420 nan 0.000 0.279 298 P C -0.657 176.840 177.300 0.328 0.000 1.239 298 P CA -0.072 63.230 63.100 0.336 0.000 0.789 298 P CB 1.376 33.234 31.700 0.264 0.000 0.933 299 S N 1.041 116.924 115.700 0.305 0.000 2.552 299 S HA 0.208 4.678 4.470 -0.000 0.000 0.272 299 S C 0.311 175.029 174.600 0.195 0.000 1.150 299 S CA -0.581 57.764 58.200 0.241 0.000 0.849 299 S CB 0.769 64.120 63.200 0.253 0.000 1.113 299 S HN 0.254 nan 8.310 nan 0.000 0.458 300 D N 1.389 121.871 120.400 0.137 0.000 2.309 300 D HA 0.048 4.688 4.640 -0.000 0.000 0.212 300 D C -0.200 176.169 176.300 0.115 0.000 0.968 300 D CA 1.198 55.269 54.000 0.117 0.000 0.882 300 D CB 0.007 40.855 40.800 0.080 0.000 0.918 300 D HN 0.511 nan 8.370 nan 0.000 0.503 301 D N 0.250 120.711 120.400 0.102 0.000 2.217 301 D HA 0.183 4.823 4.640 -0.000 0.000 0.243 301 D C -0.255 176.113 176.300 0.114 0.000 1.054 301 D CA -0.079 53.971 54.000 0.084 0.000 0.838 301 D CB 1.800 42.612 40.800 0.021 0.000 1.162 301 D HN -0.225 nan 8.370 nan 0.000 0.472 302 T N 2.704 117.334 114.554 0.127 0.000 2.743 302 T HA 0.481 4.831 4.350 -0.000 0.000 0.293 302 T C 0.385 175.079 174.700 -0.010 0.000 0.945 302 T CA -0.296 61.858 62.100 0.089 0.000 1.030 302 T CB 0.358 69.380 68.868 0.258 0.000 0.912 302 T HN 0.201 nan 8.240 nan 0.000 0.483 303 I N 3.940 124.449 120.570 -0.101 0.000 2.534 303 I HA 0.343 4.513 4.170 -0.000 0.000 0.288 303 I C -0.649 175.350 176.117 -0.196 0.000 1.077 303 I CA -0.848 60.404 61.300 -0.079 0.000 1.051 303 I CB 2.100 40.104 38.000 0.005 0.000 1.234 303 I HN 0.343 nan 8.210 nan 0.000 0.425 304 L N 5.945 127.030 121.223 -0.230 0.000 2.259 304 L HA 0.521 4.861 4.340 -0.000 0.000 0.288 304 L C 0.848 177.678 176.870 -0.067 0.000 1.051 304 L CA -0.183 54.468 54.840 -0.315 0.000 0.824 304 L CB 0.894 42.524 42.059 -0.715 0.000 1.206 304 L HN 0.767 nan 8.230 nan 0.000 0.429 305 G N 1.260 110.057 108.800 -0.006 0.000 2.641 305 G HA2 0.104 4.064 3.960 -0.000 0.000 0.239 305 G HA3 0.104 4.064 3.960 -0.000 0.000 0.239 305 G C 0.345 175.288 174.900 0.072 0.000 1.402 305 G CA -0.219 44.912 45.100 0.051 0.000 1.046 305 G HN 0.521 nan 8.290 nan 0.000 0.565 306 D N 0.472 120.903 120.400 0.053 0.000 2.178 306 D HA -0.139 4.501 4.640 -0.000 0.000 0.201 306 D C 2.285 178.603 176.300 0.030 0.000 0.980 306 D CA 1.324 55.347 54.000 0.039 0.000 0.842 306 D CB -0.094 40.790 40.800 0.139 0.000 0.948 306 D HN 0.458 nan 8.370 nan 0.000 0.472 307 N N 0.472 119.186 118.700 0.022 0.000 2.381 307 N HA -0.174 4.566 4.740 -0.000 0.000 0.182 307 N C 1.623 177.160 175.510 0.046 0.000 1.025 307 N CA 0.522 53.562 53.050 -0.017 0.000 0.888 307 N CB -0.809 37.586 38.487 -0.154 0.000 0.965 307 N HN 0.302 nan 8.380 nan 0.000 0.438 308 F N 1.064 120.961 119.950 -0.088 0.000 2.188 308 F HA 0.293 4.820 4.527 0.000 0.000 0.289 308 F C 2.009 177.794 175.800 -0.026 0.000 1.082 308 F CA 0.259 58.202 58.000 -0.094 0.000 1.282 308 F CB -0.199 38.617 39.000 -0.306 0.000 1.060 308 F HN -0.084 nan 8.300 nan 0.000 0.493 309 L N 0.529 121.715 121.223 -0.062 0.000 2.127 309 L HA -0.172 4.168 4.340 -0.000 0.000 0.211 309 L C 2.472 179.155 176.870 -0.312 0.000 1.089 309 L CA 1.135 55.855 54.840 -0.200 0.000 0.757 309 L CB -0.731 41.304 42.059 -0.039 0.000 0.899 309 L HN 0.101 nan 8.230 nan 0.000 0.434 310 R N -0.723 119.595 120.500 -0.303 0.000 2.211 310 R HA -0.141 4.199 4.340 -0.000 0.000 0.240 310 R C 1.359 177.305 176.300 -0.589 0.000 1.144 310 R CA 0.877 56.713 56.100 -0.441 0.000 0.992 310 R CB -0.233 29.792 30.300 -0.459 0.000 0.869 310 R HN 0.536 nan 8.270 nan 0.000 0.462 311 H N -1.805 117.147 119.070 -0.198 0.000 2.549 311 H HA 0.363 4.919 4.556 -0.000 0.000 0.279 311 H C -0.059 175.113 175.328 -0.261 0.000 1.018 311 H CA 0.184 56.119 56.048 -0.188 0.000 1.175 311 H CB 0.714 30.391 29.762 -0.143 0.000 1.485 311 H HN 0.105 nan 8.280 nan 0.000 0.543 312 A N 0.491 123.152 122.820 -0.265 0.000 2.413 312 A HA 0.450 4.770 4.320 -0.000 0.000 0.307 312 A C -1.809 175.738 177.584 -0.061 0.000 1.087 312 A CA -0.666 51.258 52.037 -0.189 0.000 0.750 312 A CB 1.767 20.566 19.000 -0.334 0.000 1.296 312 A HN 0.209 nan 8.150 nan 0.000 0.423 313 Y N 1.194 121.455 120.300 -0.065 0.000 2.328 313 Y HA 0.623 5.173 4.550 -0.000 0.000 0.337 313 Y C -1.096 174.739 175.900 -0.109 0.000 1.008 313 Y CA -0.443 57.657 58.100 -0.000 0.000 1.129 313 Y CB 1.141 39.668 38.460 0.113 0.000 1.185 313 Y HN 0.514 nan 8.280 nan 0.000 0.476 314 L N 7.010 128.030 121.223 -0.338 0.000 2.376 314 L HA 0.387 4.727 4.340 -0.000 0.000 0.275 314 L C -1.310 175.433 176.870 -0.212 0.000 0.987 314 L CA -0.725 53.946 54.840 -0.281 0.000 0.828 314 L CB 1.681 43.523 42.059 -0.361 0.000 1.249 314 L HN 0.523 nan 8.230 nan 0.000 0.409 315 L N 4.145 125.274 121.223 -0.158 0.000 2.272 315 L HA 0.466 4.806 4.340 -0.000 0.000 0.284 315 L C -1.111 175.650 176.870 -0.183 0.000 1.045 315 L CA -0.070 54.720 54.840 -0.083 0.000 0.842 315 L CB -0.074 41.974 42.059 -0.020 0.000 1.224 315 L HN 0.319 nan 8.230 nan 0.000 0.430 316 Y N 3.909 124.036 120.300 -0.288 0.000 2.336 316 Y HA 0.366 4.916 4.550 -0.000 0.000 0.335 316 Y C 0.703 176.330 175.900 -0.454 0.000 1.046 316 Y CA -0.039 57.817 58.100 -0.408 0.000 1.198 316 Y CB 0.675 38.737 38.460 -0.663 0.000 1.182 316 Y HN 0.584 nan 8.280 nan 0.000 0.502 317 N N 4.431 123.030 118.700 -0.169 0.000 2.569 317 N HA 0.205 4.945 4.740 -0.000 0.000 0.254 317 N C -0.039 175.416 175.510 -0.091 0.000 1.004 317 N CA -0.163 52.804 53.050 -0.138 0.000 0.904 317 N CB 0.822 39.263 38.487 -0.076 0.000 1.165 317 N HN 0.767 nan 8.380 nan 0.000 0.513 318 L N 1.334 122.483 121.223 -0.123 0.000 2.291 318 L HA 0.016 4.356 4.340 -0.000 0.000 0.214 318 L C 1.021 177.980 176.870 0.149 0.000 1.120 318 L CA 0.648 55.458 54.840 -0.050 0.000 0.799 318 L CB 0.106 42.071 42.059 -0.157 0.000 0.925 318 L HN 0.391 nan 8.230 nan 0.000 0.446 319 D N 0.184 120.622 120.400 0.063 0.000 2.183 319 D HA -0.012 4.628 4.640 -0.000 0.000 0.205 319 D C 2.064 178.398 176.300 0.057 0.000 0.962 319 D CA 1.271 55.310 54.000 0.065 0.000 0.849 319 D CB 0.291 41.113 40.800 0.036 0.000 0.978 319 D HN 0.235 nan 8.370 nan 0.000 0.488 320 A N 0.279 123.123 122.820 0.039 0.000 2.195 320 A HA 0.031 4.351 4.320 -0.000 0.000 0.210 320 A C 0.294 177.904 177.584 0.043 0.000 1.165 320 A CA -0.017 52.037 52.037 0.028 0.000 0.806 320 A CB -0.072 18.932 19.000 0.006 0.000 0.847 320 A HN 0.110 nan 8.150 nan 0.000 0.482 321 N N 0.917 119.667 118.700 0.084 0.000 2.727 321 N HA -0.127 4.613 4.740 -0.000 0.000 0.251 321 N C -0.118 175.428 175.510 0.060 0.000 1.040 321 N CA 1.498 54.627 53.050 0.132 0.000 0.712 321 N CB -1.994 36.565 38.487 0.120 0.000 0.912 321 N HN 0.818 nan 8.380 nan 0.000 0.545 322 T N -2.582 111.977 114.554 0.009 0.000 2.906 322 T HA 0.813 5.163 4.350 -0.000 0.000 0.295 322 T C 0.052 174.688 174.700 -0.106 0.000 1.061 322 T CA -0.861 61.215 62.100 -0.040 0.000 1.000 322 T CB 2.443 71.284 68.868 -0.046 0.000 1.103 322 T HN 0.153 nan 8.240 nan 0.000 0.486 323 I N 1.984 122.453 120.570 -0.168 0.000 2.410 323 I HA 0.390 4.560 4.170 -0.000 0.000 0.286 323 I C -0.149 175.807 176.117 -0.267 0.000 1.009 323 I CA -0.788 60.330 61.300 -0.303 0.000 1.111 323 I CB 2.071 39.789 38.000 -0.469 0.000 1.262 323 I HN 0.622 nan 8.210 nan 0.000 0.443 324 S N 7.004 122.559 115.700 -0.242 0.000 2.480 324 S HA 0.694 5.164 4.470 -0.000 0.000 0.286 324 S C -0.302 174.159 174.600 -0.232 0.000 1.180 324 S CA -0.424 57.656 58.200 -0.200 0.000 1.075 324 S CB 1.156 64.265 63.200 -0.152 0.000 0.996 324 S HN 0.365 nan 8.310 nan 0.000 0.487 325 I N 1.980 122.418 120.570 -0.220 0.000 2.686 325 I HA 0.743 4.913 4.170 -0.000 0.000 0.295 325 I C -0.390 175.627 176.117 -0.167 0.000 1.114 325 I CA -0.570 60.606 61.300 -0.206 0.000 1.038 325 I CB 2.093 39.944 38.000 -0.249 0.000 1.238 325 I HN 0.724 nan 8.210 nan 0.000 0.420 326 A N 3.831 126.568 122.820 -0.139 0.000 2.572 326 A HA 0.646 4.966 4.320 -0.000 0.000 0.295 326 A C -1.117 176.479 177.584 0.021 0.000 1.072 326 A CA -0.608 51.383 52.037 -0.076 0.000 0.691 326 A CB 1.686 20.564 19.000 -0.203 0.000 1.291 326 A HN 0.575 nan 8.150 nan 0.000 0.404 327 Q N 0.702 120.535 119.800 0.055 0.000 2.262 327 Q HA 0.265 4.605 4.340 -0.000 0.000 0.298 327 Q C -0.038 175.996 176.000 0.056 0.000 1.083 327 Q CA 0.638 56.470 55.803 0.048 0.000 0.962 327 Q CB 0.426 29.197 28.738 0.055 0.000 1.104 327 Q HN 1.014 nan 8.270 nan 0.000 0.376 328 V N 4.952 124.861 119.914 -0.008 0.000 2.872 328 V HA 0.073 4.193 4.120 -0.000 0.000 0.307 328 V C -0.184 175.809 176.094 -0.168 0.000 1.072 328 V CA 0.354 62.634 62.300 -0.034 0.000 1.148 328 V CB 0.837 32.556 31.823 -0.174 0.000 0.954 328 V HN 0.849 nan 8.190 nan 0.000 0.490 329 K N 5.587 125.938 120.400 -0.081 0.000 2.483 329 K HA 0.332 4.652 4.320 -0.000 0.000 0.256 329 K C -1.721 174.893 176.600 0.024 0.000 0.961 329 K CA -0.653 55.571 56.287 -0.105 0.000 0.873 329 K CB 0.867 33.324 32.500 -0.072 0.000 1.107 329 K HN 0.659 nan 8.250 nan 0.000 0.432 330 Y N 2.407 122.808 120.300 0.169 0.000 2.584 330 Y HA 0.211 4.761 4.550 0.000 0.000 0.351 330 Y C 0.700 176.685 175.900 0.140 0.000 1.030 330 Y CA 0.030 58.260 58.100 0.216 0.000 1.332 330 Y CB 1.070 39.606 38.460 0.127 0.000 1.148 330 Y HN 0.477 nan 8.280 nan 0.000 0.528 331 T N 0.373 115.101 114.554 0.289 0.000 2.942 331 T HA 0.248 4.598 4.350 -0.000 0.000 0.327 331 T C 0.695 175.437 174.700 0.070 0.000 1.360 331 T CA -0.221 61.951 62.100 0.120 0.000 1.055 331 T CB 0.930 69.812 68.868 0.023 0.000 1.261 331 T HN 0.591 nan 8.240 nan 0.000 0.485 332 T N 0.152 114.735 114.554 0.049 0.000 3.100 332 T HA 0.188 4.538 4.350 -0.000 0.000 0.253 332 T C 0.385 175.070 174.700 -0.024 0.000 1.118 332 T CA -0.012 62.101 62.100 0.021 0.000 1.058 332 T CB -0.242 68.645 68.868 0.032 0.000 0.953 332 T HN 0.527 nan 8.240 nan 0.000 0.515 333 D N 2.352 122.729 120.400 -0.039 0.000 2.449 333 D HA 0.354 4.994 4.640 -0.000 0.000 0.236 333 D C -0.287 175.952 176.300 -0.103 0.000 1.149 333 D CA 0.525 54.486 54.000 -0.065 0.000 0.878 333 D CB 1.044 41.801 40.800 -0.072 0.000 1.198 333 D HN 0.305 nan 8.370 nan 0.000 0.446 334 S N 0.246 115.889 115.700 -0.095 0.000 2.575 334 S HA 0.455 4.925 4.470 -0.000 0.000 0.278 334 S C -1.153 173.388 174.600 -0.098 0.000 1.139 334 S CA -0.698 57.438 58.200 -0.107 0.000 0.954 334 S CB 1.003 64.159 63.200 -0.073 0.000 1.054 334 S HN 0.213 nan 8.310 nan 0.000 0.483 335 S N 5.544 121.173 115.700 -0.118 0.000 2.312 335 S HA 0.447 4.917 4.470 -0.000 0.000 0.173 335 S C -0.794 173.757 174.600 -0.081 0.000 1.488 335 S CA -0.561 57.581 58.200 -0.095 0.000 1.239 335 S CB -0.343 62.789 63.200 -0.112 0.000 1.215 335 S HN 0.687 nan 8.310 nan 0.000 0.438 336 I N 3.100 123.642 120.570 -0.048 0.000 2.395 336 I HA 0.350 4.520 4.170 -0.000 0.000 0.289 336 I C 0.364 176.478 176.117 -0.005 0.000 1.023 336 I CA -0.014 61.275 61.300 -0.018 0.000 1.350 336 I CB 1.618 39.619 38.000 0.001 0.000 1.409 336 I HN 0.395 nan 8.210 nan 0.000 0.507 337 S N 4.302 120.008 115.700 0.008 0.000 2.532 337 S HA 0.689 5.159 4.470 -0.000 0.000 0.301 337 S C -0.070 174.548 174.600 0.031 0.000 1.083 337 S CA -0.767 57.442 58.200 0.015 0.000 1.025 337 S CB 1.912 65.119 63.200 0.011 0.000 1.056 337 S HN 0.719 nan 8.310 nan 0.000 0.494 338 A N 1.953 124.791 122.820 0.029 0.000 2.445 338 A HA 0.591 4.911 4.320 -0.000 0.000 0.242 338 A C -0.004 177.602 177.584 0.036 0.000 1.075 338 A CA -0.211 51.848 52.037 0.037 0.000 0.777 338 A CB 0.018 19.037 19.000 0.033 0.000 1.013 338 A HN 0.611 nan 8.150 nan 0.000 0.493 339 V N 0.000 119.940 119.914 0.043 0.000 2.409 339 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 339 V CA 0.000 62.321 62.300 0.035 0.000 1.235 339 V CB 0.000 31.843 31.823 0.034 0.000 1.184 339 V HN 0.000 nan 8.190 nan 0.000 0.556