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 2obx_1_D DATA FIRST_RESID 10 DATA SEQUENCE ETVRIAVVRA RWHADIVDQC VSAFEAEMAD IGGDRFAVDV FDVPGAYEIP DATA SEQUENCE LHARTLAETG RYGAVLGTAF VVNGGIYRHE FVASAVIDGM MNVQLSTGVP DATA SEQUENCE VLSAVLTPHN YHDSAEHHRF FFEHFTVKGK EAARACVEIL AAREKI 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.506 176.600 -0.157 0.000 1.382 10 E CA 0.000 56.337 56.400 -0.105 0.000 0.976 10 E CB 0.000 29.639 29.700 -0.102 0.000 0.812 11 T N 1.796 116.271 114.554 -0.132 0.000 2.811 11 T HA 0.253 4.602 4.350 -0.001 0.000 0.309 11 T C 0.226 174.853 174.700 -0.123 0.000 1.005 11 T CA -0.207 61.801 62.100 -0.153 0.000 0.955 11 T CB 1.134 69.948 68.868 -0.089 0.000 0.970 11 T HN -0.112 nan 8.240 nan 0.000 0.496 12 V N 5.553 125.359 119.914 -0.181 0.000 2.470 12 V HA 0.227 4.346 4.120 -0.001 0.000 0.276 12 V C 0.888 177.081 176.094 0.165 0.000 1.040 12 V CA -0.373 61.926 62.300 -0.001 0.000 1.008 12 V CB 0.172 32.039 31.823 0.073 0.000 0.990 12 V HN 0.683 nan 8.190 nan 0.000 0.477 13 R N 4.179 124.750 120.500 0.118 0.000 2.297 13 R HA 0.542 4.882 4.340 -0.001 0.000 0.308 13 R C -1.050 175.490 176.300 0.399 0.000 1.029 13 R CA -0.665 55.543 56.100 0.181 0.000 0.929 13 R CB 1.253 31.509 30.300 -0.073 0.000 1.046 13 R HN 0.494 nan 8.270 nan 0.000 0.461 14 I N 2.018 122.861 120.570 0.454 0.000 2.441 14 I HA 0.310 4.480 4.170 -0.001 0.000 0.295 14 I C -0.044 176.328 176.117 0.424 0.000 0.994 14 I CA -0.192 61.366 61.300 0.431 0.000 1.144 14 I CB 1.961 40.164 38.000 0.338 0.000 1.314 14 I HN 0.605 nan 8.210 nan 0.000 0.445 15 A N 6.120 129.050 122.820 0.183 0.000 2.304 15 A HA 0.794 5.114 4.320 -0.001 0.000 0.323 15 A C -0.824 176.798 177.584 0.064 0.000 1.195 15 A CA -0.540 51.481 52.037 -0.027 0.000 0.826 15 A CB 0.889 19.450 19.000 -0.732 0.000 1.184 15 A HN 0.436 nan 8.150 nan 0.000 0.496 16 V N 3.458 123.461 119.914 0.148 0.000 2.384 16 V HA 0.326 4.445 4.120 -0.001 0.000 0.287 16 V C -0.304 175.887 176.094 0.162 0.000 1.020 16 V CA -0.461 61.872 62.300 0.055 0.000 0.850 16 V CB 1.550 33.364 31.823 -0.014 0.000 0.987 16 V HN 0.621 nan 8.190 nan 0.000 0.436 17 V N 7.201 127.170 119.914 0.091 0.000 2.333 17 V HA 0.494 4.614 4.120 -0.001 0.000 0.274 17 V C 0.255 176.385 176.094 0.060 0.000 1.028 17 V CA -0.562 61.814 62.300 0.126 0.000 0.851 17 V CB 1.245 33.122 31.823 0.089 0.000 1.000 17 V HN 0.973 nan 8.190 nan 0.000 0.456 18 R N 4.353 124.897 120.500 0.074 0.000 2.562 18 R HA 0.887 5.226 4.340 -0.001 0.000 0.298 18 R C -0.375 175.973 176.300 0.080 0.000 0.961 18 R CA -0.566 55.575 56.100 0.068 0.000 0.881 18 R CB 1.887 32.226 30.300 0.065 0.000 1.159 18 R HN 0.559 nan 8.270 nan 0.000 0.450 19 A N 2.527 125.415 122.820 0.113 0.000 2.340 19 A HA 0.295 4.614 4.320 -0.001 0.000 0.268 19 A C 0.403 178.091 177.584 0.173 0.000 1.100 19 A CA -0.799 51.327 52.037 0.150 0.000 0.803 19 A CB 0.522 19.640 19.000 0.196 0.000 1.043 19 A HN 0.795 nan 8.150 nan 0.000 0.488 20 R N 0.354 120.956 120.500 0.169 0.000 2.317 20 R HA 0.007 4.346 4.340 -0.001 0.000 0.208 20 R C -0.959 175.407 176.300 0.110 0.000 0.914 20 R CA -0.062 56.105 56.100 0.112 0.000 1.060 20 R CB -0.169 30.157 30.300 0.044 0.000 1.015 20 R HN 0.750 nan 8.270 nan 0.000 0.498 21 W N 2.519 123.846 121.300 0.044 0.000 2.304 21 W HA 0.099 4.759 4.660 -0.000 0.000 0.313 21 W C 0.673 177.246 176.519 0.091 0.000 1.323 21 W CA 0.643 57.983 57.345 -0.009 0.000 1.223 21 W CB 0.295 29.766 29.460 0.019 0.000 1.237 21 W HN 0.324 nan 8.180 nan 0.000 0.535 22 H N 1.598 120.805 119.070 0.229 0.000 2.899 22 H HA -0.258 4.298 4.556 -0.001 0.000 0.282 22 H C 1.564 176.961 175.328 0.114 0.000 1.198 22 H CA 0.787 56.952 56.048 0.195 0.000 1.140 22 H CB -1.607 28.309 29.762 0.257 0.000 1.317 22 H HN 0.656 nan 8.280 nan 0.000 0.375 23 A N 0.546 123.467 122.820 0.167 0.000 2.009 23 A HA -0.322 3.998 4.320 -0.001 0.000 0.222 23 A C 2.294 179.952 177.584 0.123 0.000 1.175 23 A CA 2.536 54.648 52.037 0.124 0.000 0.651 23 A CB -0.344 18.700 19.000 0.073 0.000 0.815 23 A HN 0.570 nan 8.150 nan 0.000 0.459 24 D N -0.178 120.320 120.400 0.164 0.000 2.087 24 D HA -0.158 4.481 4.640 -0.001 0.000 0.192 24 D C 1.679 178.105 176.300 0.211 0.000 0.993 24 D CA 1.904 56.051 54.000 0.245 0.000 0.828 24 D CB -0.305 40.690 40.800 0.325 0.000 0.968 24 D HN 0.493 nan 8.370 nan 0.000 0.448 25 I N -0.351 120.238 120.570 0.031 0.000 2.439 25 I HA -0.172 3.998 4.170 -0.001 0.000 0.251 25 I C 2.427 178.240 176.117 -0.507 0.000 1.139 25 I CA 0.290 61.362 61.300 -0.381 0.000 1.438 25 I CB 0.014 37.536 38.000 -0.796 0.000 1.085 25 I HN 0.007 nan 8.210 nan 0.000 0.427 26 V N 0.631 120.416 119.914 -0.215 0.000 2.358 26 V HA -0.275 3.845 4.120 -0.001 0.000 0.246 26 V C 1.823 177.978 176.094 0.101 0.000 1.047 26 V CA 1.867 64.201 62.300 0.056 0.000 1.035 26 V CB -0.572 31.342 31.823 0.151 0.000 0.658 26 V HN 0.373 nan 8.190 nan 0.000 0.452 27 D N -0.613 119.813 120.400 0.044 0.000 2.351 27 D HA -0.119 4.520 4.640 -0.001 0.000 0.216 27 D C 2.202 178.494 176.300 -0.013 0.000 0.968 27 D CA 0.608 54.631 54.000 0.038 0.000 0.899 27 D CB -0.083 40.752 40.800 0.058 0.000 0.907 27 D HN 0.372 nan 8.370 nan 0.000 0.514 28 Q N -0.631 119.104 119.800 -0.108 0.000 2.331 28 Q HA -0.021 4.318 4.340 -0.001 0.000 0.203 28 Q C 2.145 178.105 176.000 -0.067 0.000 0.944 28 Q CA 0.223 55.892 55.803 -0.223 0.000 0.892 28 Q CB -0.203 28.160 28.738 -0.625 0.000 0.983 28 Q HN 0.386 nan 8.270 nan 0.000 0.482 29 C N -0.809 118.530 119.300 0.066 0.000 2.519 29 C HA 0.062 4.521 4.460 -0.001 0.000 0.281 29 C C 2.587 177.603 174.990 0.045 0.000 1.331 29 C CA 0.183 59.219 59.018 0.030 0.000 1.725 29 C CB -0.715 27.025 27.740 -0.001 0.000 2.079 29 C HN 0.217 nan 8.230 nan 0.000 0.496 30 V N 2.558 122.507 119.914 0.057 0.000 2.261 30 V HA -0.176 3.943 4.120 -0.001 0.000 0.246 30 V C 2.975 179.144 176.094 0.126 0.000 1.047 30 V CA 2.732 65.083 62.300 0.086 0.000 1.015 30 V CB -1.113 30.745 31.823 0.059 0.000 0.642 30 V HN 0.805 nan 8.190 nan 0.000 0.446 31 S N 1.144 116.882 115.700 0.063 0.000 2.382 31 S HA -0.156 4.313 4.470 -0.001 0.000 0.228 31 S C 2.096 176.715 174.600 0.032 0.000 1.027 31 S CA 1.367 59.593 58.200 0.043 0.000 0.991 31 S CB -0.641 62.569 63.200 0.017 0.000 0.823 31 S HN 0.590 nan 8.310 nan 0.000 0.469 32 A N 1.063 123.895 122.820 0.021 0.000 1.933 32 A HA 0.066 4.386 4.320 -0.001 0.000 0.218 32 A C 1.942 179.541 177.584 0.024 0.000 1.175 32 A CA 1.404 53.439 52.037 -0.003 0.000 0.628 32 A CB -1.029 17.951 19.000 -0.033 0.000 0.814 32 A HN 0.578 nan 8.150 nan 0.000 0.444 33 F N 0.889 120.797 119.950 -0.071 0.000 2.146 33 F HA -0.106 4.420 4.527 -0.000 0.000 0.298 33 F C 2.184 177.952 175.800 -0.053 0.000 1.096 33 F CA 2.047 60.006 58.000 -0.069 0.000 1.275 33 F CB -0.245 38.718 39.000 -0.063 0.000 1.008 33 F HN 0.350 nan 8.300 nan 0.000 0.480 34 E N 0.025 120.209 120.200 -0.027 0.000 2.106 34 E HA -0.170 4.180 4.350 -0.001 0.000 0.192 34 E C 2.346 178.865 176.600 -0.133 0.000 0.984 34 E CA 0.945 57.285 56.400 -0.100 0.000 0.806 34 E CB -0.366 29.346 29.700 0.020 0.000 0.750 34 E HN 0.491 nan 8.360 nan 0.000 0.458 35 A N 1.467 124.232 122.820 -0.092 0.000 1.873 35 A HA -0.170 4.150 4.320 -0.001 0.000 0.215 35 A C 2.035 179.551 177.584 -0.115 0.000 1.186 35 A CA 1.033 53.023 52.037 -0.080 0.000 0.616 35 A CB -0.208 18.762 19.000 -0.051 0.000 0.823 35 A HN 0.042 nan 8.150 nan 0.000 0.442 36 E N -0.967 119.142 120.200 -0.152 0.000 2.150 36 E HA -0.175 4.175 4.350 -0.001 0.000 0.193 36 E C 1.879 178.342 176.600 -0.228 0.000 0.985 36 E CA 1.258 57.557 56.400 -0.167 0.000 0.814 36 E CB -0.287 29.313 29.700 -0.166 0.000 0.752 36 E HN 0.546 nan 8.360 nan 0.000 0.466 37 M N 0.479 119.864 119.600 -0.358 0.000 2.117 37 M HA -0.099 4.380 4.480 -0.001 0.000 0.262 37 M C 1.991 178.184 176.300 -0.178 0.000 1.065 37 M CA 1.596 56.660 55.300 -0.394 0.000 1.114 37 M CB -0.348 31.903 32.600 -0.583 0.000 1.361 37 M HN 0.065 nan 8.290 nan 0.000 0.408 38 A N -0.975 121.770 122.820 -0.125 0.000 1.872 38 A HA -0.154 4.166 4.320 -0.001 0.000 0.214 38 A C 2.096 179.657 177.584 -0.038 0.000 1.187 38 A CA 1.753 53.761 52.037 -0.048 0.000 0.614 38 A CB -1.065 17.911 19.000 -0.040 0.000 0.826 38 A HN 0.542 nan 8.150 nan 0.000 0.442 39 D N 0.230 120.594 120.400 -0.059 0.000 2.228 39 D HA -0.150 4.489 4.640 -0.001 0.000 0.203 39 D C 1.588 177.866 176.300 -0.037 0.000 0.988 39 D CA 1.807 55.780 54.000 -0.046 0.000 0.864 39 D CB -0.028 40.737 40.800 -0.058 0.000 0.928 39 D HN 0.671 nan 8.370 nan 0.000 0.469 40 I N -4.834 115.708 120.570 -0.048 0.000 4.240 40 I HA 0.401 4.570 4.170 -0.001 0.000 0.331 40 I C 1.482 177.615 176.117 0.026 0.000 1.381 40 I CA -0.066 61.218 61.300 -0.026 0.000 1.136 40 I CB 0.937 38.903 38.000 -0.056 0.000 1.137 40 I HN -0.149 nan 8.210 nan 0.000 0.411 41 G N 1.268 110.100 108.800 0.053 0.000 2.621 41 G HA2 0.423 4.382 3.960 -0.001 0.000 0.209 41 G HA3 0.423 4.382 3.960 -0.001 0.000 0.209 41 G C 0.893 175.883 174.900 0.151 0.000 1.379 41 G CA 0.298 45.533 45.100 0.224 0.000 0.766 41 G HN 0.626 nan 8.290 nan 0.000 0.599 42 G N 0.774 109.636 108.800 0.103 0.000 3.016 42 G HA2 -0.019 3.940 3.960 -0.001 0.000 0.299 42 G HA3 -0.019 3.940 3.960 -0.001 0.000 0.299 42 G C 0.509 175.427 174.900 0.029 0.000 0.290 42 G CA 0.969 46.099 45.100 0.050 0.000 1.161 42 G HN 1.367 nan 8.290 nan 0.000 0.551 43 D N 0.538 120.945 120.400 0.011 0.000 3.322 43 D HA -0.369 4.271 4.640 -0.001 0.000 0.190 43 D C 2.046 178.301 176.300 -0.075 0.000 1.485 43 D CA 3.633 57.618 54.000 -0.025 0.000 2.184 43 D CB -1.261 39.522 40.800 -0.029 0.000 1.315 43 D HN 1.670 nan 8.370 nan 0.000 0.435 44 R N 0.349 120.783 120.500 -0.110 0.000 2.070 44 R HA 0.141 4.481 4.340 -0.001 0.000 0.233 44 R C 1.587 177.547 176.300 -0.567 0.000 1.137 44 R CA 2.130 58.004 56.100 -0.377 0.000 0.945 44 R CB -0.990 29.052 30.300 -0.430 0.000 0.845 44 R HN 0.280 nan 8.270 nan 0.000 0.430 45 F N -2.120 117.823 119.950 -0.013 0.000 2.618 45 F HA 0.774 5.300 4.527 -0.001 0.000 0.332 45 F C 0.328 176.130 175.800 0.003 0.000 1.061 45 F CA -1.473 56.528 58.000 0.001 0.000 0.974 45 F CB 2.315 41.315 39.000 0.001 0.000 1.310 45 F HN 0.327 nan 8.300 nan 0.000 0.491 46 A N 0.572 123.534 122.820 0.238 0.000 2.455 46 A HA 0.786 5.105 4.320 -0.001 0.000 0.300 46 A C -1.706 175.992 177.584 0.190 0.000 1.040 46 A CA -0.721 51.407 52.037 0.152 0.000 0.697 46 A CB 1.293 20.352 19.000 0.098 0.000 1.265 46 A HN 0.507 nan 8.150 nan 0.000 0.407 47 V N 1.932 121.937 119.914 0.150 0.000 2.532 47 V HA 0.520 4.639 4.120 -0.001 0.000 0.295 47 V C -0.891 175.287 176.094 0.139 0.000 1.041 47 V CA -0.627 61.783 62.300 0.185 0.000 0.926 47 V CB 1.723 33.647 31.823 0.169 0.000 0.992 47 V HN 0.842 nan 8.190 nan 0.000 0.457 48 D N 2.517 123.010 120.400 0.154 0.000 2.629 48 D HA 0.519 5.158 4.640 -0.001 0.000 0.250 48 D C -0.744 175.377 176.300 -0.297 0.000 1.126 48 D CA -0.162 53.814 54.000 -0.040 0.000 0.852 48 D CB 2.325 43.236 40.800 0.185 0.000 1.335 48 D HN 0.262 nan 8.370 nan 0.000 0.518 49 V N 2.558 122.199 119.914 -0.456 0.000 2.472 49 V HA 0.520 4.640 4.120 -0.001 0.000 0.290 49 V C -0.474 175.215 176.094 -0.675 0.000 1.037 49 V CA -0.626 61.446 62.300 -0.381 0.000 0.908 49 V CB 0.793 32.532 31.823 -0.140 0.000 0.985 49 V HN 0.327 nan 8.190 nan 0.000 0.454 50 F N 1.879 121.856 119.950 0.045 0.000 2.518 50 F HA 0.481 5.007 4.527 -0.001 0.000 0.323 50 F C 0.143 175.962 175.800 0.033 0.000 1.129 50 F CA -0.891 57.154 58.000 0.075 0.000 0.920 50 F CB 1.534 40.628 39.000 0.157 0.000 1.160 50 F HN 0.408 nan 8.300 nan 0.000 0.440 51 D N 2.833 123.329 120.400 0.159 0.000 2.256 51 D HA 0.456 5.096 4.640 -0.001 0.000 0.250 51 D C -0.553 175.741 176.300 -0.010 0.000 1.093 51 D CA 0.019 54.061 54.000 0.069 0.000 0.882 51 D CB 2.499 43.330 40.800 0.052 0.000 1.185 51 D HN 0.174 nan 8.370 nan 0.000 0.437 52 V N 3.809 123.703 119.914 -0.034 0.000 2.789 52 V HA 0.161 4.280 4.120 -0.001 0.000 0.311 52 V C -1.637 174.469 176.094 0.019 0.000 1.073 52 V CA -1.729 60.511 62.300 -0.100 0.000 0.921 52 V CB 2.508 34.224 31.823 -0.178 0.000 1.009 52 V HN 0.287 nan 8.190 nan 0.000 0.426 53 P HA -0.043 nan 4.420 nan 0.000 0.214 53 P C 0.431 177.897 177.300 0.276 0.000 1.169 53 P CA 1.618 64.797 63.100 0.130 0.000 0.908 53 P CB 0.193 31.966 31.700 0.122 0.000 0.791 54 G N -4.194 104.744 108.800 0.230 0.000 2.682 54 G HA2 0.479 4.439 3.960 -0.001 0.000 0.290 54 G HA3 0.479 4.439 3.960 -0.001 0.000 0.290 54 G C 0.534 175.500 174.900 0.109 0.000 1.425 54 G CA -0.019 45.221 45.100 0.233 0.000 0.807 54 G HN 0.120 nan 8.290 nan 0.000 0.482 55 A N -0.292 122.568 122.820 0.067 0.000 1.881 55 A HA -0.223 4.097 4.320 -0.001 0.000 0.219 55 A C 2.056 179.685 177.584 0.075 0.000 1.215 55 A CA 2.669 54.742 52.037 0.060 0.000 0.648 55 A CB -1.236 17.784 19.000 0.034 0.000 0.832 55 A HN 1.144 nan 8.150 nan 0.000 0.455 56 Y N 0.749 121.020 120.300 -0.049 0.000 2.425 56 Y HA -0.214 4.335 4.550 -0.001 0.000 0.285 56 Y C 1.801 177.690 175.900 -0.018 0.000 1.170 56 Y CA 2.161 60.239 58.100 -0.037 0.000 1.304 56 Y CB -0.177 38.253 38.460 -0.051 0.000 0.972 56 Y HN 0.455 nan 8.280 nan 0.000 0.558 57 E N -0.853 119.350 120.200 0.006 0.000 2.479 57 E HA 0.083 4.433 4.350 -0.001 0.000 0.193 57 E C 1.992 178.554 176.600 -0.064 0.000 1.049 57 E CA 0.186 56.554 56.400 -0.053 0.000 0.870 57 E CB -0.119 29.571 29.700 -0.018 0.000 0.944 57 E HN 0.502 nan 8.360 nan 0.000 0.492 58 I N 1.182 121.723 120.570 -0.048 0.000 2.113 58 I HA -0.184 3.986 4.170 -0.001 0.000 0.238 58 I C -0.782 175.318 176.117 -0.028 0.000 1.070 58 I CA 1.081 62.367 61.300 -0.023 0.000 1.332 58 I CB -1.255 36.737 38.000 -0.012 0.000 1.044 58 I HN 0.099 nan 8.210 nan 0.000 0.402 59 P HA -0.244 nan 4.420 nan 0.000 0.216 59 P C 1.860 179.123 177.300 -0.062 0.000 1.167 59 P CA 1.448 64.500 63.100 -0.079 0.000 0.914 59 P CB -0.090 31.535 31.700 -0.125 0.000 0.793 60 L N -1.801 119.380 121.223 -0.071 0.000 2.127 60 L HA -0.199 4.141 4.340 -0.001 0.000 0.211 60 L C 2.233 179.098 176.870 -0.008 0.000 1.089 60 L CA 2.052 56.865 54.840 -0.044 0.000 0.757 60 L CB -1.421 40.612 42.059 -0.044 0.000 0.899 60 L HN 0.000 nan 8.230 nan 0.000 0.434 61 H N -0.695 118.311 119.070 -0.106 0.000 2.333 61 H HA 0.087 4.642 4.556 -0.001 0.000 0.302 61 H C 2.187 177.415 175.328 -0.166 0.000 1.075 61 H CA 1.516 57.484 56.048 -0.132 0.000 1.348 61 H CB -0.201 29.494 29.762 -0.112 0.000 1.393 61 H HN 0.423 nan 8.280 nan 0.000 0.509 62 A N 0.762 123.559 122.820 -0.037 0.000 1.917 62 A HA -0.253 4.066 4.320 -0.001 0.000 0.219 62 A C 2.369 179.884 177.584 -0.115 0.000 1.182 62 A CA 1.992 53.971 52.037 -0.097 0.000 0.633 62 A CB -0.646 18.320 19.000 -0.057 0.000 0.819 62 A HN 0.477 nan 8.150 nan 0.000 0.448 63 R N -0.762 119.683 120.500 -0.092 0.000 2.075 63 R HA -0.125 4.214 4.340 -0.001 0.000 0.230 63 R C 2.204 178.438 176.300 -0.109 0.000 1.140 63 R CA 2.318 58.369 56.100 -0.081 0.000 0.928 63 R CB -0.970 29.291 30.300 -0.065 0.000 0.834 63 R HN 0.425 nan 8.270 nan 0.000 0.429 64 T N 1.706 116.173 114.554 -0.144 0.000 2.721 64 T HA -0.201 4.148 4.350 -0.001 0.000 0.268 64 T C 1.815 176.392 174.700 -0.205 0.000 1.038 64 T CA 1.757 63.752 62.100 -0.175 0.000 1.145 64 T CB -0.227 68.501 68.868 -0.233 0.000 0.858 64 T HN 0.190 nan 8.240 nan 0.000 0.459 65 L N 0.510 121.557 121.223 -0.293 0.000 2.023 65 L HA -0.015 4.325 4.340 -0.001 0.000 0.205 65 L C 3.115 179.940 176.870 -0.075 0.000 1.073 65 L CA 1.158 55.820 54.840 -0.297 0.000 0.745 65 L CB -0.750 40.977 42.059 -0.554 0.000 0.900 65 L HN 0.244 nan 8.230 nan 0.000 0.435 66 A N 0.075 122.852 122.820 -0.072 0.000 1.917 66 A HA -0.265 4.055 4.320 -0.001 0.000 0.219 66 A C 2.092 179.690 177.584 0.022 0.000 1.182 66 A CA 1.985 54.028 52.037 0.009 0.000 0.633 66 A CB -0.569 18.422 19.000 -0.014 0.000 0.819 66 A HN 0.512 nan 8.150 nan 0.000 0.448 67 E N -0.642 119.550 120.200 -0.013 0.000 2.338 67 E HA -0.107 4.243 4.350 -0.001 0.000 0.197 67 E C 1.971 178.573 176.600 0.002 0.000 1.007 67 E CA 1.194 57.589 56.400 -0.010 0.000 0.849 67 E CB -0.305 29.378 29.700 -0.028 0.000 0.774 67 E HN 0.899 nan 8.360 nan 0.000 0.506 68 T N -2.700 111.865 114.554 0.019 0.000 2.995 68 T HA 0.048 4.398 4.350 -0.001 0.000 0.269 68 T C 1.727 176.444 174.700 0.028 0.000 1.091 68 T CA 0.643 62.759 62.100 0.027 0.000 1.128 68 T CB 0.026 68.929 68.868 0.059 0.000 0.891 68 T HN 0.265 nan 8.240 nan 0.000 0.492 69 G N 1.886 110.714 108.800 0.047 0.000 2.148 69 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.254 69 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.254 69 G C 0.950 175.843 174.900 -0.012 0.000 0.981 69 G CA 0.344 45.460 45.100 0.026 0.000 0.670 69 G HN 0.591 nan 8.290 nan 0.000 0.528 70 R N -1.248 119.224 120.500 -0.047 0.000 2.280 70 R HA 0.254 4.593 4.340 -0.001 0.000 0.195 70 R C -0.010 176.000 176.300 -0.484 0.000 0.935 70 R CA 0.459 56.392 56.100 -0.279 0.000 1.033 70 R CB 0.344 30.395 30.300 -0.414 0.000 0.964 70 R HN 0.482 nan 8.270 nan 0.000 0.489 71 Y N -1.187 119.139 120.300 0.044 0.000 2.429 71 Y HA 0.379 4.929 4.550 -0.001 0.000 0.342 71 Y C 1.363 177.301 175.900 0.065 0.000 1.004 71 Y CA -0.884 57.258 58.100 0.069 0.000 1.075 71 Y CB 1.785 40.291 38.460 0.075 0.000 1.214 71 Y HN -0.103 nan 8.280 nan 0.000 0.455 72 G N 0.950 109.883 108.800 0.222 0.000 2.603 72 G HA2 0.428 4.388 3.960 -0.001 0.000 0.214 72 G HA3 0.428 4.388 3.960 -0.001 0.000 0.214 72 G C 0.049 175.048 174.900 0.164 0.000 1.140 72 G CA 0.674 45.874 45.100 0.168 0.000 0.800 72 G HN 0.764 nan 8.290 nan 0.000 0.533 73 A N -1.061 121.877 122.820 0.197 0.000 2.604 73 A HA 0.646 4.966 4.320 -0.001 0.000 0.295 73 A C -1.794 175.861 177.584 0.118 0.000 1.067 73 A CA -0.390 51.727 52.037 0.134 0.000 0.683 73 A CB 1.613 20.683 19.000 0.117 0.000 1.281 73 A HN 0.409 nan 8.150 nan 0.000 0.407 74 V N 1.611 121.551 119.914 0.042 0.000 2.531 74 V HA 0.562 4.681 4.120 -0.001 0.000 0.301 74 V C -0.932 175.132 176.094 -0.050 0.000 1.034 74 V CA -0.491 61.800 62.300 -0.016 0.000 0.865 74 V CB 1.454 33.243 31.823 -0.057 0.000 0.995 74 V HN 0.871 nan 8.190 nan 0.000 0.424 75 L N 4.477 125.642 121.223 -0.097 0.000 2.282 75 L HA 0.882 5.221 4.340 -0.001 0.000 0.288 75 L C 0.464 177.246 176.870 -0.148 0.000 1.033 75 L CA 0.225 54.948 54.840 -0.194 0.000 0.807 75 L CB 1.237 43.014 42.059 -0.470 0.000 1.209 75 L HN 0.730 nan 8.230 nan 0.000 0.423 76 G N 2.411 111.141 108.800 -0.117 0.000 2.368 76 G HA2 0.537 4.496 3.960 -0.001 0.000 0.320 76 G HA3 0.537 4.496 3.960 -0.001 0.000 0.320 76 G C -0.940 173.915 174.900 -0.075 0.000 1.158 76 G CA -0.279 44.780 45.100 -0.069 0.000 0.912 76 G HN 0.661 nan 8.290 nan 0.000 0.456 77 T N -0.230 114.301 114.554 -0.038 0.000 2.916 77 T HA 0.792 5.142 4.350 -0.001 0.000 0.298 77 T C -0.527 174.229 174.700 0.093 0.000 1.031 77 T CA 0.276 62.373 62.100 -0.005 0.000 0.993 77 T CB 1.386 70.222 68.868 -0.052 0.000 1.045 77 T HN 1.709 nan 8.240 nan 0.000 0.454 78 A N 3.481 126.403 122.820 0.170 0.000 2.567 78 A HA 0.665 4.984 4.320 -0.001 0.000 0.291 78 A C -2.061 175.760 177.584 0.395 0.000 1.048 78 A CA -0.796 51.393 52.037 0.254 0.000 0.661 78 A CB 0.795 19.897 19.000 0.170 0.000 1.288 78 A HN 0.884 nan 8.150 nan 0.000 0.424 79 F N 1.721 121.762 119.950 0.153 0.000 2.347 79 F HA 0.569 5.096 4.527 -0.000 0.000 0.366 79 F C -0.697 175.087 175.800 -0.025 0.000 1.107 79 F CA -0.690 57.321 58.000 0.018 0.000 1.058 79 F CB 1.361 40.177 39.000 -0.307 0.000 1.236 79 F HN 0.329 nan 8.300 nan 0.000 0.456 80 V N 7.831 127.631 119.914 -0.191 0.000 2.275 80 V HA 0.232 4.351 4.120 -0.001 0.000 0.272 80 V C -0.128 175.771 176.094 -0.325 0.000 1.028 80 V CA -0.524 61.655 62.300 -0.202 0.000 0.810 80 V CB 0.866 32.646 31.823 -0.071 0.000 1.043 80 V HN 0.575 nan 8.190 nan 0.000 0.453 81 V N 2.132 121.763 119.914 -0.472 0.000 3.096 81 V HA 0.660 4.780 4.120 -0.001 0.000 0.319 81 V C 0.149 175.945 176.094 -0.497 0.000 1.082 81 V CA -0.965 61.027 62.300 -0.513 0.000 1.022 81 V CB 2.018 33.451 31.823 -0.650 0.000 1.103 81 V HN 0.624 nan 8.190 nan 0.000 0.455 82 N N 1.642 119.909 118.700 -0.722 0.000 2.439 82 N HA 0.334 5.074 4.740 -0.001 0.000 0.243 82 N C 0.980 176.298 175.510 -0.320 0.000 1.088 82 N CA 0.407 52.953 53.050 -0.839 0.000 0.940 82 N CB 0.922 38.936 38.487 -0.788 0.000 1.180 82 N HN 1.032 nan 8.380 nan 0.000 0.505 83 G N 1.711 110.395 108.800 -0.194 0.000 2.776 83 G HA2 0.113 4.072 3.960 -0.001 0.000 0.209 83 G HA3 0.113 4.072 3.960 -0.001 0.000 0.209 83 G C 1.065 175.885 174.900 -0.134 0.000 1.145 83 G CA 0.283 45.337 45.100 -0.076 0.000 0.791 83 G HN 0.960 nan 8.290 nan 0.000 0.530 84 G N -0.223 108.467 108.800 -0.185 0.000 2.245 84 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.264 84 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.264 84 G C 1.188 175.971 174.900 -0.194 0.000 0.985 84 G CA 0.779 45.757 45.100 -0.203 0.000 0.625 84 G HN 0.494 nan 8.290 nan 0.000 0.536 85 I N -1.723 118.714 120.570 -0.222 0.000 3.136 85 I HA 0.314 4.484 4.170 -0.001 0.000 0.262 85 I C 1.021 176.835 176.117 -0.505 0.000 1.132 85 I CA 0.129 61.184 61.300 -0.408 0.000 1.450 85 I CB 0.160 37.838 38.000 -0.537 0.000 1.315 85 I HN 0.124 nan 8.210 nan 0.000 0.460 86 Y N 0.882 121.165 120.300 -0.029 0.000 2.567 86 Y HA 0.498 5.047 4.550 -0.001 0.000 0.333 86 Y C 0.177 176.074 175.900 -0.005 0.000 1.106 86 Y CA -1.103 56.993 58.100 -0.006 0.000 1.157 86 Y CB 0.808 39.265 38.460 -0.005 0.000 1.277 86 Y HN -0.178 nan 8.280 nan 0.000 0.490 87 R N 1.643 122.274 120.500 0.220 0.000 2.490 87 R HA 0.102 4.442 4.340 -0.001 0.000 0.280 87 R C 0.234 176.606 176.300 0.120 0.000 1.077 87 R CA -0.335 55.835 56.100 0.117 0.000 1.065 87 R CB 0.462 30.766 30.300 0.007 0.000 1.003 87 R HN 0.850 nan 8.270 nan 0.000 0.470 88 H N 1.255 120.230 119.070 -0.158 0.000 2.729 88 H HA 0.101 4.657 4.556 -0.001 0.000 0.263 88 H C 0.565 175.769 175.328 -0.207 0.000 0.961 88 H CA 0.119 56.072 56.048 -0.159 0.000 1.217 88 H CB 0.160 29.830 29.762 -0.153 0.000 1.447 88 H HN 0.531 nan 8.280 nan 0.000 0.496 89 E N 1.502 121.286 120.200 -0.694 0.000 2.097 89 E HA -0.140 4.210 4.350 -0.001 0.000 0.196 89 E C 1.778 178.153 176.600 -0.376 0.000 1.000 89 E CA 1.773 57.783 56.400 -0.649 0.000 0.804 89 E CB -0.814 28.487 29.700 -0.665 0.000 0.740 89 E HN 0.474 nan 8.360 nan 0.000 0.454 90 F N 0.244 120.131 119.950 -0.104 0.000 2.095 90 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 90 F C 2.340 178.107 175.800 -0.055 0.000 1.104 90 F CA 0.718 58.677 58.000 -0.069 0.000 1.232 90 F CB -0.603 38.356 39.000 -0.067 0.000 0.987 90 F HN -0.094 nan 8.300 nan 0.000 0.475 91 V N -0.013 119.951 119.914 0.084 0.000 2.427 91 V HA -0.271 3.849 4.120 -0.001 0.000 0.248 91 V C 2.501 178.629 176.094 0.057 0.000 1.051 91 V CA 1.628 63.963 62.300 0.059 0.000 1.048 91 V CB -1.103 30.694 31.823 -0.044 0.000 0.666 91 V HN 0.381 nan 8.190 nan 0.000 0.456 92 A N -0.718 122.080 122.820 -0.037 0.000 1.858 92 A HA -0.248 4.071 4.320 -0.001 0.000 0.216 92 A C 2.558 180.128 177.584 -0.024 0.000 1.190 92 A CA 2.271 54.275 52.037 -0.054 0.000 0.617 92 A CB -1.037 17.875 19.000 -0.146 0.000 0.827 92 A HN 0.454 nan 8.150 nan 0.000 0.443 93 S N -0.507 115.173 115.700 -0.033 0.000 2.374 93 S HA -0.148 4.322 4.470 -0.001 0.000 0.227 93 S C 2.121 176.742 174.600 0.035 0.000 1.037 93 S CA 1.819 60.017 58.200 -0.003 0.000 1.024 93 S CB -0.481 62.726 63.200 0.012 0.000 0.861 93 S HN 0.851 nan 8.310 nan 0.000 0.456 94 A N 0.183 123.051 122.820 0.079 0.000 1.969 94 A HA 0.048 4.368 4.320 -0.001 0.000 0.218 94 A C 2.266 179.876 177.584 0.043 0.000 1.169 94 A CA 1.513 53.607 52.037 0.095 0.000 0.635 94 A CB -0.619 18.510 19.000 0.215 0.000 0.810 94 A HN 0.454 nan 8.150 nan 0.000 0.445 95 V N 0.297 120.238 119.914 0.044 0.000 2.488 95 V HA -0.148 3.972 4.120 -0.001 0.000 0.246 95 V C 2.352 178.439 176.094 -0.012 0.000 1.046 95 V CA 1.257 63.558 62.300 0.002 0.000 1.053 95 V CB -0.515 31.320 31.823 0.020 0.000 0.679 95 V HN 0.471 nan 8.190 nan 0.000 0.458 96 I N 0.489 121.055 120.570 -0.007 0.000 2.252 96 I HA -0.167 4.003 4.170 -0.001 0.000 0.245 96 I C 2.214 178.323 176.117 -0.013 0.000 1.102 96 I CA 1.569 62.861 61.300 -0.014 0.000 1.385 96 I CB -1.224 36.767 38.000 -0.016 0.000 1.064 96 I HN 0.332 nan 8.210 nan 0.000 0.414 97 D N 0.753 121.148 120.400 -0.007 0.000 2.149 97 D HA -0.082 4.558 4.640 -0.001 0.000 0.201 97 D C 2.292 178.582 176.300 -0.016 0.000 0.972 97 D CA 1.387 55.383 54.000 -0.007 0.000 0.835 97 D CB -0.452 40.350 40.800 0.003 0.000 0.966 97 D HN 0.338 nan 8.370 nan 0.000 0.476 98 G N 0.701 109.487 108.800 -0.025 0.000 2.421 98 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.216 98 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.216 98 G C 1.655 176.530 174.900 -0.042 0.000 1.171 98 G CA 0.580 45.654 45.100 -0.044 0.000 0.775 98 G HN 0.194 nan 8.290 nan 0.000 0.543 99 M N -0.563 119.015 119.600 -0.037 0.000 2.159 99 M HA 0.022 4.502 4.480 -0.001 0.000 0.263 99 M C 2.517 178.801 176.300 -0.027 0.000 1.063 99 M CA 1.301 56.580 55.300 -0.034 0.000 1.110 99 M CB -0.219 32.361 32.600 -0.033 0.000 1.374 99 M HN 0.330 nan 8.290 nan 0.000 0.411 100 M N 0.998 120.585 119.600 -0.022 0.000 2.086 100 M HA -0.187 4.292 4.480 -0.001 0.000 0.261 100 M C 1.798 178.088 176.300 -0.016 0.000 1.067 100 M CA 1.803 57.094 55.300 -0.016 0.000 1.116 100 M CB -0.890 31.702 32.600 -0.012 0.000 1.348 100 M HN 0.215 nan 8.290 nan 0.000 0.407 101 N N 0.049 118.738 118.700 -0.018 0.000 2.061 101 N HA -0.161 4.579 4.740 -0.001 0.000 0.193 101 N C 1.579 177.077 175.510 -0.021 0.000 1.030 101 N CA 2.263 55.302 53.050 -0.019 0.000 0.856 101 N CB -0.220 38.253 38.487 -0.023 0.000 1.023 101 N HN 0.349 nan 8.380 nan 0.000 0.424 102 V N 2.259 122.157 119.914 -0.027 0.000 2.295 102 V HA -0.259 3.860 4.120 -0.001 0.000 0.246 102 V C 2.671 178.753 176.094 -0.020 0.000 1.049 102 V CA 2.209 64.492 62.300 -0.028 0.000 1.024 102 V CB -0.809 30.992 31.823 -0.037 0.000 0.648 102 V HN 0.554 nan 8.190 nan 0.000 0.447 103 Q N 0.014 119.805 119.800 -0.017 0.000 2.167 103 Q HA -0.135 4.205 4.340 -0.001 0.000 0.202 103 Q C 2.156 178.153 176.000 -0.005 0.000 0.970 103 Q CA 1.699 57.496 55.803 -0.009 0.000 0.855 103 Q CB -0.459 28.275 28.738 -0.007 0.000 0.911 103 Q HN 0.535 nan 8.270 nan 0.000 0.438 104 L N 1.634 122.853 121.223 -0.007 0.000 2.156 104 L HA -0.113 4.227 4.340 -0.001 0.000 0.208 104 L C 2.807 179.674 176.870 -0.005 0.000 1.095 104 L CA 1.261 56.099 54.840 -0.004 0.000 0.770 104 L CB -0.414 41.642 42.059 -0.005 0.000 0.914 104 L HN 0.420 nan 8.230 nan 0.000 0.439 105 S N -0.963 114.732 115.700 -0.008 0.000 2.336 105 S HA -0.166 4.303 4.470 -0.001 0.000 0.216 105 S C 2.115 176.711 174.600 -0.006 0.000 1.032 105 S CA 1.174 59.370 58.200 -0.008 0.000 0.973 105 S CB -0.912 62.281 63.200 -0.013 0.000 0.888 105 S HN 0.483 nan 8.310 nan 0.000 0.455 106 T N -1.631 112.918 114.554 -0.008 0.000 2.867 106 T HA 0.279 4.629 4.350 -0.001 0.000 0.268 106 T C 1.844 176.546 174.700 0.003 0.000 1.057 106 T CA 1.609 63.706 62.100 -0.004 0.000 1.136 106 T CB -1.123 67.741 68.868 -0.007 0.000 0.874 106 T HN 1.522 nan 8.240 nan 0.000 0.466 107 G N 0.212 109.015 108.800 0.004 0.000 2.175 107 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.244 107 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.244 107 G C 0.051 174.961 174.900 0.017 0.000 0.982 107 G CA -0.046 45.059 45.100 0.010 0.000 0.641 107 G HN 0.795 nan 8.290 nan 0.000 0.527 108 V N 2.102 122.028 119.914 0.019 0.000 2.432 108 V HA 0.446 4.566 4.120 -0.001 0.000 0.275 108 V C -1.583 174.526 176.094 0.024 0.000 1.043 108 V CA -1.580 60.739 62.300 0.032 0.000 0.925 108 V CB 1.472 33.319 31.823 0.040 0.000 0.985 108 V HN 0.101 nan 8.190 nan 0.000 0.466 109 P HA 0.126 nan 4.420 nan 0.000 0.268 109 P C -0.766 176.542 177.300 0.013 0.000 1.204 109 P CA 0.110 63.223 63.100 0.022 0.000 0.768 109 P CB 0.551 32.270 31.700 0.031 0.000 0.842 110 V N 5.464 125.376 119.914 -0.003 0.000 2.349 110 V HA 0.204 4.323 4.120 -0.001 0.000 0.284 110 V C 0.049 176.126 176.094 -0.027 0.000 1.014 110 V CA -0.524 61.765 62.300 -0.019 0.000 0.826 110 V CB 1.003 32.811 31.823 -0.026 0.000 1.009 110 V HN 0.352 nan 8.190 nan 0.000 0.431 111 L N 3.390 124.590 121.223 -0.039 0.000 2.399 111 L HA 0.547 4.887 4.340 -0.001 0.000 0.266 111 L C 0.605 177.430 176.870 -0.074 0.000 1.114 111 L CA 0.556 55.365 54.840 -0.052 0.000 0.804 111 L CB 1.517 43.544 42.059 -0.054 0.000 1.146 111 L HN 0.600 nan 8.230 nan 0.000 0.451 112 S N 0.563 116.222 115.700 -0.069 0.000 2.498 112 S HA 0.765 5.235 4.470 -0.001 0.000 0.317 112 S C -0.019 174.524 174.600 -0.094 0.000 1.090 112 S CA -0.222 57.934 58.200 -0.072 0.000 1.089 112 S CB 1.024 64.196 63.200 -0.046 0.000 0.997 112 S HN 0.690 nan 8.310 nan 0.000 0.470 113 A N 4.570 127.324 122.820 -0.110 0.000 2.643 113 A HA 0.481 4.800 4.320 -0.001 0.000 0.295 113 A C -0.473 177.068 177.584 -0.071 0.000 1.065 113 A CA -0.220 51.729 52.037 -0.147 0.000 0.986 113 A CB 0.298 19.170 19.000 -0.214 0.000 1.212 113 A HN 0.628 nan 8.150 nan 0.000 0.516 114 V N 2.659 122.560 119.914 -0.022 0.000 2.288 114 V HA 0.314 4.434 4.120 -0.001 0.000 0.266 114 V C -0.670 175.456 176.094 0.053 0.000 1.048 114 V CA -0.274 62.051 62.300 0.041 0.000 0.842 114 V CB 0.692 32.526 31.823 0.019 0.000 1.064 114 V HN 0.390 nan 8.190 nan 0.000 0.472 115 L N 3.972 125.281 121.223 0.143 0.000 2.325 115 L HA 0.639 4.978 4.340 -0.001 0.000 0.278 115 L C 0.307 177.274 176.870 0.161 0.000 1.023 115 L CA 0.002 54.944 54.840 0.169 0.000 0.811 115 L CB 1.746 43.946 42.059 0.235 0.000 1.249 115 L HN 0.427 nan 8.230 nan 0.000 0.431 116 T N 4.122 118.707 114.554 0.052 0.000 2.809 116 T HA 0.537 4.886 4.350 -0.001 0.000 0.284 116 T C -2.334 172.341 174.700 -0.041 0.000 0.992 116 T CA -0.866 61.199 62.100 -0.058 0.000 0.957 116 T CB 1.929 70.764 68.868 -0.055 0.000 0.942 116 T HN 0.400 nan 8.240 nan 0.000 0.439 117 P HA 0.357 nan 4.420 nan 0.000 0.286 117 P C 0.591 177.918 177.300 0.046 0.000 1.261 117 P CA -0.507 62.619 63.100 0.043 0.000 0.821 117 P CB 1.139 32.797 31.700 -0.071 0.000 1.013 118 H N 1.158 120.328 119.070 0.167 0.000 2.352 118 H HA -0.023 4.533 4.556 -0.001 0.000 0.299 118 H C 0.141 175.527 175.328 0.098 0.000 1.097 118 H CA 1.410 57.531 56.048 0.121 0.000 1.311 118 H CB 0.047 29.875 29.762 0.110 0.000 1.377 118 H HN 0.535 nan 8.280 nan 0.000 0.504 119 N N -1.048 117.809 118.700 0.261 0.000 2.397 119 N HA 0.161 4.901 4.740 -0.001 0.000 0.291 119 N C -1.856 173.730 175.510 0.127 0.000 1.065 119 N CA -0.451 52.683 53.050 0.139 0.000 0.884 119 N CB 2.300 40.839 38.487 0.085 0.000 1.551 119 N HN 0.048 nan 8.380 nan 0.000 0.487 120 Y N 2.238 122.436 120.300 -0.170 0.000 2.325 120 Y HA 0.305 4.854 4.550 -0.001 0.000 0.336 120 Y C -1.409 174.402 175.900 -0.148 0.000 1.130 120 Y CA -0.431 57.501 58.100 -0.281 0.000 1.264 120 Y CB 0.361 38.617 38.460 -0.340 0.000 1.128 120 Y HN 0.626 nan 8.280 nan 0.000 0.469 121 H N 3.570 121.979 119.070 -1.102 0.000 2.458 121 H HA 0.197 4.753 4.556 -0.001 0.000 0.330 121 H C -0.662 174.260 175.328 -0.677 0.000 1.111 121 H CA -1.074 54.582 56.048 -0.655 0.000 1.245 121 H CB 1.512 31.032 29.762 -0.403 0.000 1.456 121 H HN 0.516 nan 8.280 nan 0.000 0.488 122 D N 3.004 123.244 120.400 -0.268 0.000 2.429 122 D HA -0.006 4.633 4.640 -0.001 0.000 0.253 122 D C -0.283 176.022 176.300 0.009 0.000 1.294 122 D CA 0.365 54.302 54.000 -0.104 0.000 1.063 122 D CB 0.138 40.989 40.800 0.086 0.000 1.096 122 D HN 0.549 nan 8.370 nan 0.000 0.516 123 S N 0.076 115.810 115.700 0.056 0.000 2.632 123 S HA 0.636 5.105 4.470 -0.001 0.000 0.289 123 S C 1.017 175.716 174.600 0.164 0.000 1.115 123 S CA -0.521 57.745 58.200 0.110 0.000 0.889 123 S CB 1.906 65.195 63.200 0.148 0.000 1.116 123 S HN 0.136 nan 8.310 nan 0.000 0.486 124 A N 0.959 123.847 122.820 0.113 0.000 1.902 124 A HA -0.056 4.264 4.320 -0.001 0.000 0.217 124 A C 1.815 179.502 177.584 0.172 0.000 1.181 124 A CA 1.999 54.106 52.037 0.118 0.000 0.623 124 A CB -1.282 17.750 19.000 0.054 0.000 0.818 124 A HN 0.914 nan 8.150 nan 0.000 0.443 125 E N -0.452 119.821 120.200 0.122 0.000 2.023 125 E HA -0.201 4.149 4.350 -0.001 0.000 0.196 125 E C 1.871 178.553 176.600 0.136 0.000 1.003 125 E CA 1.894 58.336 56.400 0.070 0.000 0.809 125 E CB -0.544 29.127 29.700 -0.048 0.000 0.755 125 E HN 0.817 nan 8.360 nan 0.000 0.449 126 H N -0.854 118.342 119.070 0.210 0.000 2.321 126 H HA -0.100 4.456 4.556 -0.000 0.000 0.300 126 H C 2.178 177.919 175.328 0.688 0.000 1.087 126 H CA 1.785 58.070 56.048 0.394 0.000 1.319 126 H CB -0.096 29.746 29.762 0.134 0.000 1.379 126 H HN 0.235 nan 8.280 nan 0.000 0.501 127 H N 1.002 120.415 119.070 0.572 0.000 2.352 127 H HA -0.114 4.442 4.556 -0.001 0.000 0.299 127 H C 2.418 178.009 175.328 0.438 0.000 1.097 127 H CA 1.701 58.093 56.048 0.573 0.000 1.311 127 H CB 0.052 30.026 29.762 0.354 0.000 1.377 127 H HN 0.265 nan 8.280 nan 0.000 0.504 128 R N -0.648 120.132 120.500 0.465 0.000 2.062 128 R HA -0.151 4.188 4.340 -0.001 0.000 0.231 128 R C 2.423 178.896 176.300 0.288 0.000 1.136 128 R CA 1.433 57.735 56.100 0.336 0.000 0.948 128 R CB -0.572 29.866 30.300 0.231 0.000 0.845 128 R HN 0.243 nan 8.270 nan 0.000 0.430 129 F N 0.754 120.769 119.950 0.110 0.000 2.043 129 F HA -0.278 4.248 4.527 -0.001 0.000 0.297 129 F C 1.690 177.393 175.800 -0.161 0.000 1.118 129 F CA 1.941 59.890 58.000 -0.086 0.000 1.202 129 F CB -0.576 38.262 39.000 -0.270 0.000 0.965 129 F HN -0.005 nan 8.300 nan 0.000 0.482 130 F N -1.451 118.576 119.950 0.127 0.000 2.325 130 F HA -0.087 4.440 4.527 -0.000 0.000 0.299 130 F C 2.178 177.809 175.800 -0.280 0.000 1.090 130 F CA 0.949 58.856 58.000 -0.154 0.000 1.392 130 F CB -1.019 37.761 39.000 -0.367 0.000 1.053 130 F HN 0.030 nan 8.300 nan 0.000 0.521 131 F N 1.283 121.136 119.950 -0.161 0.000 2.269 131 F HA -0.143 4.383 4.527 -0.001 0.000 0.301 131 F C 2.020 177.768 175.800 -0.086 0.000 1.082 131 F CA 1.590 59.481 58.000 -0.182 0.000 1.360 131 F CB -0.240 38.707 39.000 -0.089 0.000 1.041 131 F HN -0.007 nan 8.300 nan 0.000 0.512 132 E N -1.685 118.515 120.200 0.000 0.000 2.102 132 E HA -0.158 4.191 4.350 -0.001 0.000 0.190 132 E C 1.919 178.419 176.600 -0.166 0.000 0.971 132 E CA 0.592 56.950 56.400 -0.070 0.000 0.821 132 E CB -0.540 29.147 29.700 -0.022 0.000 0.777 132 E HN 0.463 nan 8.360 nan 0.000 0.460 133 H N -0.370 118.485 119.070 -0.358 0.000 2.521 133 H HA -0.054 4.502 4.556 -0.001 0.000 0.286 133 H C 1.396 176.653 175.328 -0.118 0.000 1.034 133 H CA 0.738 56.576 56.048 -0.349 0.000 1.278 133 H CB 0.156 29.510 29.762 -0.679 0.000 1.386 133 H HN 0.110 nan 8.280 nan 0.000 0.567 134 F N 0.998 120.783 119.950 -0.275 0.000 2.407 134 F HA -0.132 4.394 4.527 -0.001 0.000 0.299 134 F C 2.684 178.330 175.800 -0.258 0.000 1.097 134 F CA 1.552 59.399 58.000 -0.254 0.000 1.422 134 F CB -0.394 38.428 39.000 -0.298 0.000 1.067 134 F HN 0.225 nan 8.300 nan 0.000 0.539 135 T N -3.568 110.898 114.554 -0.147 0.000 2.904 135 T HA -0.086 4.264 4.350 -0.001 0.000 0.267 135 T C 2.139 176.723 174.700 -0.193 0.000 1.059 135 T CA 1.148 63.156 62.100 -0.153 0.000 1.137 135 T CB -1.005 67.776 68.868 -0.144 0.000 0.879 135 T HN 0.062 nan 8.240 nan 0.000 0.467 136 V N 2.112 121.849 119.914 -0.294 0.000 2.255 136 V HA -0.163 3.957 4.120 -0.001 0.000 0.247 136 V C 2.785 178.705 176.094 -0.290 0.000 1.051 136 V CA 1.664 63.763 62.300 -0.335 0.000 1.018 136 V CB -0.508 30.963 31.823 -0.586 0.000 0.641 136 V HN 0.398 nan 8.190 nan 0.000 0.445 137 K N 0.722 120.907 120.400 -0.358 0.000 2.209 137 K HA -0.067 4.253 4.320 -0.001 0.000 0.204 137 K C 2.179 178.656 176.600 -0.206 0.000 1.048 137 K CA 1.371 57.477 56.287 -0.301 0.000 0.940 137 K CB -1.107 31.118 32.500 -0.459 0.000 0.729 137 K HN 0.548 nan 8.250 nan 0.000 0.451 138 G N 1.940 110.639 108.800 -0.168 0.000 2.402 138 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.216 138 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.216 138 G C 1.526 176.465 174.900 0.064 0.000 1.162 138 G CA 0.489 45.577 45.100 -0.021 0.000 0.777 138 G HN 0.316 nan 8.290 nan 0.000 0.539 139 K N 0.388 120.769 120.400 -0.032 0.000 2.103 139 K HA 0.014 4.333 4.320 -0.001 0.000 0.204 139 K C 2.364 178.946 176.600 -0.030 0.000 1.052 139 K CA 1.020 57.282 56.287 -0.042 0.000 0.945 139 K CB -0.107 32.348 32.500 -0.075 0.000 0.722 139 K HN 0.352 nan 8.250 nan 0.000 0.443 140 E N 0.927 121.097 120.200 -0.050 0.000 2.085 140 E HA -0.191 4.159 4.350 -0.001 0.000 0.194 140 E C 2.040 178.640 176.600 -0.000 0.000 0.994 140 E CA 1.196 57.571 56.400 -0.042 0.000 0.801 140 E CB -0.127 29.532 29.700 -0.068 0.000 0.743 140 E HN 0.332 nan 8.360 nan 0.000 0.453 141 A N 1.151 123.993 122.820 0.037 0.000 2.015 141 A HA -0.008 4.311 4.320 -0.001 0.000 0.219 141 A C 2.287 180.061 177.584 0.318 0.000 1.163 141 A CA 1.359 53.458 52.037 0.104 0.000 0.646 141 A CB -0.360 18.640 19.000 -0.001 0.000 0.806 141 A HN 0.284 nan 8.150 nan 0.000 0.448 142 A N 0.377 123.351 122.820 0.256 0.000 1.873 142 A HA -0.122 4.198 4.320 -0.001 0.000 0.215 142 A C 2.223 179.753 177.584 -0.090 0.000 1.186 142 A CA 1.305 53.309 52.037 -0.055 0.000 0.616 142 A CB -0.435 18.395 19.000 -0.284 0.000 0.823 142 A HN 0.536 nan 8.150 nan 0.000 0.442 143 R N -0.277 120.187 120.500 -0.059 0.000 2.115 143 R HA -0.008 4.331 4.340 -0.001 0.000 0.230 143 R C 2.383 178.660 176.300 -0.039 0.000 1.111 143 R CA 1.027 57.089 56.100 -0.064 0.000 0.976 143 R CB -0.459 29.813 30.300 -0.047 0.000 0.870 143 R HN 0.499 nan 8.270 nan 0.000 0.445 144 A N 1.103 123.919 122.820 -0.006 0.000 1.855 144 A HA -0.206 4.114 4.320 -0.001 0.000 0.215 144 A C 2.437 180.020 177.584 -0.002 0.000 1.191 144 A CA 1.442 53.479 52.037 -0.000 0.000 0.613 144 A CB -1.108 17.896 19.000 0.007 0.000 0.829 144 A HN 0.515 nan 8.150 nan 0.000 0.442 145 C N -0.832 118.482 119.300 0.023 0.000 2.393 145 C HA -0.115 4.345 4.460 -0.001 0.000 0.276 145 C C 2.698 177.630 174.990 -0.097 0.000 1.215 145 C CA 1.533 60.554 59.018 0.005 0.000 1.743 145 C CB -1.409 26.396 27.740 0.108 0.000 2.044 145 C HN 0.415 nan 8.230 nan 0.000 0.464 146 V N 0.721 120.516 119.914 -0.198 0.000 2.261 146 V HA -0.222 3.897 4.120 -0.001 0.000 0.246 146 V C 2.458 178.521 176.094 -0.052 0.000 1.047 146 V CA 2.558 64.714 62.300 -0.241 0.000 1.015 146 V CB -0.869 30.804 31.823 -0.251 0.000 0.642 146 V HN 0.611 nan 8.190 nan 0.000 0.446 147 E N -0.522 119.658 120.200 -0.034 0.000 2.058 147 E HA -0.252 4.097 4.350 -0.001 0.000 0.194 147 E C 2.113 178.723 176.600 0.016 0.000 0.997 147 E CA 1.583 57.983 56.400 -0.000 0.000 0.801 147 E CB -0.246 29.451 29.700 -0.006 0.000 0.746 147 E HN 0.491 nan 8.360 nan 0.000 0.450 148 I N 0.920 121.497 120.570 0.012 0.000 2.286 148 I HA -0.227 3.943 4.170 -0.001 0.000 0.248 148 I C 1.890 178.032 176.117 0.042 0.000 1.115 148 I CA 1.262 62.576 61.300 0.023 0.000 1.392 148 I CB -0.020 37.992 38.000 0.020 0.000 1.065 148 I HN 0.081 nan 8.210 nan 0.000 0.418 149 L N -0.292 120.967 121.223 0.060 0.000 2.156 149 L HA -0.114 4.226 4.340 -0.001 0.000 0.208 149 L C 2.578 179.510 176.870 0.103 0.000 1.095 149 L CA 1.068 55.971 54.840 0.104 0.000 0.770 149 L CB -0.831 41.338 42.059 0.183 0.000 0.914 149 L HN 0.281 nan 8.230 nan 0.000 0.439 150 A N 0.171 123.047 122.820 0.094 0.000 1.854 150 A HA -0.111 4.209 4.320 -0.001 0.000 0.214 150 A C 2.538 180.153 177.584 0.051 0.000 1.192 150 A CA 1.481 53.566 52.037 0.080 0.000 0.611 150 A CB -0.781 18.262 19.000 0.072 0.000 0.832 150 A HN 0.345 nan 8.150 nan 0.000 0.442 151 A N -0.124 122.720 122.820 0.040 0.000 1.978 151 A HA -0.204 4.116 4.320 -0.001 0.000 0.220 151 A C 2.206 179.808 177.584 0.028 0.000 1.170 151 A CA 1.659 53.714 52.037 0.029 0.000 0.636 151 A CB -0.492 18.521 19.000 0.023 0.000 0.810 151 A HN 0.574 nan 8.150 nan 0.000 0.448 152 R N -0.615 119.906 120.500 0.035 0.000 2.115 152 R HA -0.059 4.280 4.340 -0.001 0.000 0.226 152 R C 1.762 178.080 176.300 0.029 0.000 1.100 152 R CA 1.081 57.200 56.100 0.032 0.000 0.980 152 R CB -0.174 30.148 30.300 0.037 0.000 0.875 152 R HN 0.480 nan 8.270 nan 0.000 0.445 153 E N 0.993 121.213 120.200 0.034 0.000 2.150 153 E HA -0.139 4.210 4.350 -0.001 0.000 0.193 153 E C 2.036 178.648 176.600 0.020 0.000 0.985 153 E CA 1.447 57.863 56.400 0.027 0.000 0.814 153 E CB -0.161 29.557 29.700 0.030 0.000 0.752 153 E HN 0.369 nan 8.360 nan 0.000 0.466 154 K N 1.089 121.502 120.400 0.021 0.000 2.616 154 K HA 0.049 4.369 4.320 -0.001 0.000 0.192 154 K C 1.209 177.817 176.600 0.013 0.000 1.031 154 K CA 0.532 56.828 56.287 0.016 0.000 1.004 154 K CB -0.741 31.769 32.500 0.016 0.000 0.810 154 K HN 0.067 nan 8.250 nan 0.000 0.497 155 I N 0.000 120.578 120.570 0.014 0.000 2.984 155 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 155 I CA 0.000 61.307 61.300 0.012 0.000 1.566 155 I CB 0.000 38.008 38.000 0.013 0.000 1.214 155 I HN 0.000 nan 8.210 nan 0.000 0.494