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 1ad9_1_H DATA FIRST_RESID 1 DATA SEQUENCE EIQLVQSGAE VKKPGSSVKV ScKASGYTFT DYYINWMRQA PGQGLEWIGW DATA SEQUENCE IPGSGNTKYN EKFKGRATLT VDTSTNTAYM ELRSEDTAFY FcAREKTTYM DATA SEQUENCE DYWGQGTLVT VSSASTKGPS VFPLAPCSRS TSESTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TKTYTcNVDH DATA SEQUENCE KPSNTKVDKR VE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.570 176.600 -0.050 0.000 1.382 1 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 1 E CB 0.000 29.704 29.700 0.007 0.000 0.812 2 I N 2.954 123.439 120.570 -0.141 0.000 2.575 2 I HA 0.290 4.460 4.170 0.001 0.000 0.285 2 I C 0.537 176.495 176.117 -0.265 0.000 1.085 2 I CA 0.583 61.695 61.300 -0.313 0.000 1.403 2 I CB 0.708 38.197 38.000 -0.851 0.000 1.409 2 I HN 0.561 nan 8.210 nan 0.000 0.557 3 Q N 5.568 125.285 119.800 -0.140 0.000 2.545 3 Q HA 0.604 4.945 4.340 0.001 0.000 0.273 3 Q C -2.070 173.948 176.000 0.030 0.000 0.975 3 Q CA -0.945 54.853 55.803 -0.010 0.000 0.876 3 Q CB 1.352 30.113 28.738 0.038 0.000 1.472 3 Q HN 0.472 nan 8.270 nan 0.000 0.389 4 L N 1.999 123.263 121.223 0.069 0.000 2.298 4 L HA 0.653 4.994 4.340 0.001 0.000 0.284 4 L C -0.881 176.023 176.870 0.057 0.000 1.013 4 L CA -1.184 53.688 54.840 0.054 0.000 0.824 4 L CB 1.909 43.998 42.059 0.049 0.000 1.221 4 L HN 0.487 nan 8.230 nan 0.000 0.418 5 V N 3.561 123.492 119.914 0.030 0.000 2.370 5 V HA 0.338 4.458 4.120 0.001 0.000 0.283 5 V C 0.022 176.146 176.094 0.050 0.000 1.023 5 V CA -0.613 61.714 62.300 0.045 0.000 0.857 5 V CB 1.571 33.410 31.823 0.027 0.000 0.985 5 V HN 0.746 nan 8.190 nan 0.000 0.443 6 Q N 1.952 121.805 119.800 0.088 0.000 2.205 6 Q HA 0.518 4.859 4.340 0.001 0.000 0.249 6 Q C 0.289 176.358 176.000 0.114 0.000 0.948 6 Q CA -0.584 55.292 55.803 0.122 0.000 0.895 6 Q CB 1.761 30.600 28.738 0.168 0.000 1.249 6 Q HN 0.876 nan 8.270 nan 0.000 0.458 7 S N -0.169 115.609 115.700 0.130 0.000 2.589 7 S HA 0.361 4.832 4.470 0.001 0.000 0.265 7 S C 0.545 175.200 174.600 0.093 0.000 1.342 7 S CA -0.573 57.689 58.200 0.102 0.000 1.005 7 S CB 0.496 63.760 63.200 0.108 0.000 0.909 7 S HN 0.711 nan 8.310 nan 0.000 0.555 8 G N -0.162 108.680 108.800 0.069 0.000 2.667 8 G HA2 0.489 4.450 3.960 0.001 0.000 0.250 8 G HA3 0.489 4.450 3.960 0.001 0.000 0.250 8 G C 0.284 175.214 174.900 0.051 0.000 1.212 8 G CA -0.460 44.676 45.100 0.060 0.000 0.874 8 G HN 1.214 nan 8.290 nan 0.000 0.561 9 A N -0.252 122.593 122.820 0.043 0.000 2.507 9 A HA 0.492 4.813 4.320 0.001 0.000 0.235 9 A C 0.386 177.975 177.584 0.010 0.000 1.070 9 A CA 0.355 52.403 52.037 0.019 0.000 0.768 9 A CB 0.228 19.231 19.000 0.004 0.000 1.011 9 A HN 0.659 nan 8.150 nan 0.000 0.502 10 E N -0.198 120.002 120.200 -0.001 0.000 2.356 10 E HA 0.486 4.837 4.350 0.001 0.000 0.275 10 E C -1.718 174.893 176.600 0.018 0.000 0.904 10 E CA -0.747 55.656 56.400 0.005 0.000 0.757 10 E CB 2.350 32.045 29.700 -0.008 0.000 1.232 10 E HN 0.381 nan 8.360 nan 0.000 0.442 11 V N 3.135 123.075 119.914 0.043 0.000 2.417 11 V HA 0.428 4.549 4.120 0.001 0.000 0.291 11 V C -0.184 175.948 176.094 0.062 0.000 1.024 11 V CA -0.695 61.657 62.300 0.087 0.000 0.861 11 V CB 1.299 33.214 31.823 0.153 0.000 0.985 11 V HN 0.461 nan 8.190 nan 0.000 0.436 12 K N 3.230 123.661 120.400 0.052 0.000 2.385 12 K HA 0.578 4.899 4.320 0.001 0.000 0.248 12 K C -0.769 175.841 176.600 0.016 0.000 0.955 12 K CA -1.001 55.299 56.287 0.021 0.000 0.816 12 K CB 2.546 35.044 32.500 -0.004 0.000 1.250 12 K HN 0.408 nan 8.250 nan 0.000 0.434 13 K N 1.700 122.099 120.400 -0.001 0.000 2.185 13 K HA 0.347 4.668 4.320 0.001 0.000 0.271 13 K C -2.389 174.201 176.600 -0.016 0.000 1.013 13 K CA -2.029 54.249 56.287 -0.014 0.000 0.943 13 K CB 0.293 32.781 32.500 -0.020 0.000 0.998 13 K HN 0.243 nan 8.250 nan 0.000 0.468 14 P HA 0.027 nan 4.420 nan 0.000 0.268 14 P C 0.628 177.917 177.300 -0.019 0.000 1.204 14 P CA 0.706 63.796 63.100 -0.016 0.000 0.768 14 P CB 0.522 32.210 31.700 -0.020 0.000 0.842 15 G N 1.567 110.357 108.800 -0.018 0.000 2.234 15 G HA2 -0.236 3.725 3.960 0.001 0.000 0.235 15 G HA3 -0.236 3.725 3.960 0.001 0.000 0.235 15 G C 0.513 175.397 174.900 -0.026 0.000 0.997 15 G CA 0.305 45.392 45.100 -0.021 0.000 0.623 15 G HN 0.757 nan 8.290 nan 0.000 0.514 16 S N -0.318 115.366 115.700 -0.027 0.000 2.671 16 S HA 0.808 5.279 4.470 0.001 0.000 0.272 16 S C 0.184 174.757 174.600 -0.044 0.000 1.174 16 S CA 0.539 58.718 58.200 -0.034 0.000 1.004 16 S CB 1.895 65.077 63.200 -0.030 0.000 1.077 16 S HN 0.893 nan 8.310 nan 0.000 0.553 17 S N -0.551 115.116 115.700 -0.054 0.000 2.542 17 S HA 0.725 5.196 4.470 0.001 0.000 0.293 17 S C -1.163 173.384 174.600 -0.087 0.000 1.089 17 S CA -0.690 57.465 58.200 -0.075 0.000 0.961 17 S CB 1.639 64.791 63.200 -0.079 0.000 1.062 17 S HN 0.807 nan 8.310 nan 0.000 0.483 18 V N 2.306 122.148 119.914 -0.121 0.000 2.823 18 V HA 0.721 4.841 4.120 0.001 0.000 0.312 18 V C -1.276 174.717 176.094 -0.169 0.000 1.072 18 V CA -0.704 61.515 62.300 -0.135 0.000 0.937 18 V CB 1.923 33.651 31.823 -0.159 0.000 1.013 18 V HN 0.850 nan 8.190 nan 0.000 0.430 19 K N 5.027 125.346 120.400 -0.135 0.000 2.616 19 K HA 0.606 4.927 4.320 0.001 0.000 0.241 19 K C -1.490 175.075 176.600 -0.058 0.000 0.961 19 K CA -0.482 55.728 56.287 -0.129 0.000 0.942 19 K CB 1.663 34.094 32.500 -0.114 0.000 1.153 19 K HN 0.578 nan 8.250 nan 0.000 0.452 20 V N 2.747 122.593 119.914 -0.113 0.000 2.732 20 V HA 0.290 4.411 4.120 0.001 0.000 0.297 20 V C 0.259 176.466 176.094 0.188 0.000 1.060 20 V CA -0.505 61.803 62.300 0.014 0.000 1.038 20 V CB 1.351 33.163 31.823 -0.018 0.000 1.003 20 V HN 0.885 nan 8.190 nan 0.000 0.481 21 S N 2.482 118.344 115.700 0.269 0.000 2.578 21 S HA 0.621 5.092 4.470 0.001 0.000 0.301 21 S C -0.661 174.084 174.600 0.242 0.000 1.091 21 S CA -0.746 57.590 58.200 0.226 0.000 1.032 21 S CB 1.705 64.997 63.200 0.155 0.000 1.064 21 S HN 0.909 nan 8.310 nan 0.000 0.508 22 c N 3.510 122.179 118.600 0.114 0.000 2.547 22 c HA 0.561 5.131 4.570 0.001 0.000 0.327 22 c C -0.545 173.493 174.090 -0.087 0.000 1.076 22 c CA -0.649 55.699 56.329 0.031 0.000 1.390 22 c CB -0.039 42.431 42.510 -0.065 0.000 1.918 22 c HN 0.933 nan 8.230 nan 0.000 0.438 23 K N 3.689 124.031 120.400 -0.095 0.000 2.258 23 K HA 0.653 4.973 4.320 0.001 0.000 0.284 23 K C -0.042 176.462 176.600 -0.160 0.000 1.051 23 K CA 0.172 56.356 56.287 -0.172 0.000 0.923 23 K CB 1.478 33.907 32.500 -0.119 0.000 1.046 23 K HN 0.858 nan 8.250 nan 0.000 0.474 24 A N 2.639 125.283 122.820 -0.293 0.000 2.324 24 A HA 0.667 4.988 4.320 0.001 0.000 0.330 24 A C -0.617 176.805 177.584 -0.269 0.000 1.165 24 A CA -0.435 51.483 52.037 -0.198 0.000 0.813 24 A CB 0.795 19.705 19.000 -0.151 0.000 1.197 24 A HN 0.801 nan 8.150 nan 0.000 0.484 25 S N -0.220 115.400 115.700 -0.134 0.000 2.588 25 S HA 0.690 5.161 4.470 0.001 0.000 0.269 25 S C 0.391 174.970 174.600 -0.035 0.000 1.157 25 S CA 0.189 58.300 58.200 -0.148 0.000 0.824 25 S CB 0.906 64.042 63.200 -0.107 0.000 1.126 25 S HN 2.631 nan 8.310 nan 0.000 0.464 26 G N -0.054 108.712 108.800 -0.057 0.000 2.179 26 G HA2 -0.111 3.850 3.960 0.001 0.000 0.260 26 G HA3 -0.111 3.850 3.960 0.001 0.000 0.260 26 G C -0.244 174.693 174.900 0.061 0.000 0.977 26 G CA 1.190 46.285 45.100 -0.009 0.000 0.641 26 G HN 2.225 nan 8.290 nan 0.000 0.533 27 Y N -2.436 117.785 120.300 -0.130 0.000 2.713 27 Y HA 0.671 5.222 4.550 0.001 0.000 0.335 27 Y C -0.140 175.745 175.900 -0.026 0.000 1.222 27 Y CA -0.864 57.167 58.100 -0.114 0.000 1.061 27 Y CB 0.304 38.591 38.460 -0.288 0.000 1.314 27 Y HN 0.172 nan 8.280 nan 0.000 0.453 28 T N 4.060 118.637 114.554 0.040 0.000 2.775 28 T HA 0.066 4.416 4.350 0.001 0.000 0.287 28 T C 0.636 175.301 174.700 -0.058 0.000 0.909 28 T CA -0.054 62.044 62.100 -0.003 0.000 1.081 28 T CB -0.252 68.696 68.868 0.132 0.000 0.891 28 T HN 0.614 nan 8.240 nan 0.000 0.544 29 F N 4.152 123.805 119.950 -0.495 0.000 2.087 29 F HA -0.238 4.290 4.527 0.002 0.000 0.299 29 F C 2.571 178.348 175.800 -0.040 0.000 1.100 29 F CA 2.324 60.074 58.000 -0.416 0.000 1.226 29 F CB -0.952 37.853 39.000 -0.324 0.000 0.983 29 F HN 0.615 nan 8.300 nan 0.000 0.479 30 T N -3.036 111.455 114.554 -0.106 0.000 3.072 30 T HA -0.101 4.250 4.350 0.001 0.000 0.266 30 T C 1.407 176.044 174.700 -0.106 0.000 1.127 30 T CA 1.199 63.184 62.100 -0.191 0.000 1.107 30 T CB -0.456 68.353 68.868 -0.099 0.000 0.910 30 T HN 0.183 nan 8.240 nan 0.000 0.513 31 D N 0.171 120.619 120.400 0.080 0.000 2.289 31 D HA 0.121 4.762 4.640 0.001 0.000 0.207 31 D C -0.360 175.902 176.300 -0.064 0.000 0.966 31 D CA 0.674 54.688 54.000 0.023 0.000 0.868 31 D CB 0.016 40.864 40.800 0.080 0.000 0.943 31 D HN 0.494 nan 8.370 nan 0.000 0.514 32 Y N -0.906 119.392 120.300 -0.003 0.000 2.485 32 Y HA 0.384 4.935 4.550 0.002 0.000 0.345 32 Y C -0.124 175.727 175.900 -0.083 0.000 0.998 32 Y CA -1.433 56.678 58.100 0.019 0.000 1.059 32 Y CB 0.502 38.994 38.460 0.054 0.000 1.234 32 Y HN -0.227 nan 8.280 nan 0.000 0.461 33 Y N 1.964 122.251 120.300 -0.021 0.000 2.300 33 Y HA 0.337 4.888 4.550 0.001 0.000 0.328 33 Y C 0.019 175.905 175.900 -0.025 0.000 1.270 33 Y CA -0.385 57.658 58.100 -0.095 0.000 1.352 33 Y CB 0.638 38.935 38.460 -0.273 0.000 1.286 33 Y HN 0.276 nan 8.280 nan 0.000 0.536 34 I N 3.433 124.100 120.570 0.161 0.000 2.382 34 I HA 0.220 4.391 4.170 0.001 0.000 0.286 34 I C -0.470 175.744 176.117 0.161 0.000 1.002 34 I CA -0.791 60.562 61.300 0.089 0.000 1.135 34 I CB 0.769 38.812 38.000 0.072 0.000 1.288 34 I HN 0.660 nan 8.210 nan 0.000 0.448 35 N N 4.969 123.695 118.700 0.043 0.000 2.472 35 N HA 0.439 5.180 4.740 0.001 0.000 0.289 35 N C -1.407 174.040 175.510 -0.104 0.000 1.156 35 N CA -0.410 52.737 53.050 0.161 0.000 0.940 35 N CB 2.044 40.691 38.487 0.267 0.000 1.200 35 N HN 0.399 nan 8.380 nan 0.000 0.511 36 W N 1.257 122.543 121.300 -0.023 0.000 2.619 36 W HA 0.431 5.092 4.660 0.001 0.000 0.327 36 W C -0.419 176.071 176.519 -0.047 0.000 1.027 36 W CA -0.528 56.802 57.345 -0.025 0.000 1.233 36 W CB 1.178 30.607 29.460 -0.052 0.000 1.370 36 W HN 0.241 nan 8.180 nan 0.000 0.453 37 M N 2.918 122.720 119.600 0.335 0.000 2.821 37 M HA 0.649 5.130 4.480 0.001 0.000 0.304 37 M C -0.335 176.171 176.300 0.344 0.000 1.233 37 M CA -0.897 54.614 55.300 0.352 0.000 0.851 37 M CB 2.161 35.053 32.600 0.487 0.000 1.723 37 M HN 0.409 nan 8.290 nan 0.000 0.493 38 R N 0.187 120.828 120.500 0.235 0.000 2.668 38 R HA 0.689 5.030 4.340 0.001 0.000 0.272 38 R C -1.775 174.598 176.300 0.121 0.000 1.019 38 R CA -0.907 55.175 56.100 -0.029 0.000 0.894 38 R CB 1.596 31.605 30.300 -0.485 0.000 1.228 38 R HN 0.676 nan 8.270 nan 0.000 0.460 39 Q N 2.638 122.501 119.800 0.104 0.000 2.294 39 Q HA 0.508 4.849 4.340 0.001 0.000 0.264 39 Q C -1.167 174.935 176.000 0.169 0.000 0.992 39 Q CA -0.582 55.347 55.803 0.210 0.000 0.747 39 Q CB 2.185 31.145 28.738 0.369 0.000 1.262 39 Q HN 0.866 nan 8.270 nan 0.000 0.452 40 A N 4.914 127.810 122.820 0.128 0.000 2.366 40 A HA 0.338 4.659 4.320 0.001 0.000 0.250 40 A C -1.821 175.863 177.584 0.166 0.000 1.099 40 A CA -0.872 51.236 52.037 0.118 0.000 0.794 40 A CB -0.242 18.820 19.000 0.103 0.000 1.056 40 A HN 0.733 nan 8.150 nan 0.000 0.499 41 P HA -0.141 nan 4.420 nan 0.000 0.208 41 P C 1.070 178.458 177.300 0.146 0.000 1.180 41 P CA 2.086 65.287 63.100 0.170 0.000 0.935 41 P CB -0.039 31.743 31.700 0.136 0.000 0.785 42 G N -1.173 107.696 108.800 0.114 0.000 3.882 42 G HA2 0.229 4.190 3.960 0.001 0.000 0.283 42 G HA3 0.229 4.190 3.960 0.001 0.000 0.283 42 G C -0.125 174.826 174.900 0.086 0.000 1.283 42 G CA 0.075 45.232 45.100 0.094 0.000 1.402 42 G HN 0.248 nan 8.290 nan 0.000 0.618 43 Q N -1.170 118.689 119.800 0.098 0.000 2.687 43 Q HA 0.654 4.995 4.340 0.001 0.000 0.305 43 Q C 0.445 176.503 176.000 0.096 0.000 1.006 43 Q CA -0.489 55.369 55.803 0.092 0.000 0.763 43 Q CB 1.415 30.213 28.738 0.099 0.000 1.506 43 Q HN 0.252 nan 8.270 nan 0.000 0.459 44 G N -0.167 108.689 108.800 0.093 0.000 2.537 44 G HA2 0.485 4.446 3.960 0.001 0.000 0.297 44 G HA3 0.485 4.446 3.960 0.001 0.000 0.297 44 G C -0.864 174.115 174.900 0.132 0.000 1.310 44 G CA -0.482 44.674 45.100 0.093 0.000 1.027 44 G HN 0.290 nan 8.290 nan 0.000 0.505 45 L N -0.072 121.234 121.223 0.138 0.000 2.464 45 L HA 0.434 4.775 4.340 0.001 0.000 0.264 45 L C 0.392 177.403 176.870 0.234 0.000 1.199 45 L CA 0.390 55.353 54.840 0.204 0.000 0.818 45 L CB 1.069 43.252 42.059 0.207 0.000 1.102 45 L HN 0.705 nan 8.230 nan 0.000 0.473 46 E N 0.864 121.242 120.200 0.295 0.000 2.321 46 E HA 0.160 4.511 4.350 0.001 0.000 0.278 46 E C -1.856 175.002 176.600 0.431 0.000 0.902 46 E CA -0.710 55.897 56.400 0.345 0.000 0.758 46 E CB 1.504 31.402 29.700 0.330 0.000 1.213 46 E HN 0.463 nan 8.360 nan 0.000 0.426 47 W N 6.659 128.118 121.300 0.265 0.000 2.322 47 W HA 0.348 5.009 4.660 0.001 0.000 0.307 47 W C -0.127 176.574 176.519 0.305 0.000 1.220 47 W CA -0.240 57.257 57.345 0.254 0.000 1.210 47 W CB 0.569 30.158 29.460 0.215 0.000 1.223 47 W HN 0.653 nan 8.180 nan 0.000 0.511 48 I N 4.377 124.732 120.570 -0.359 0.000 2.512 48 I HA 0.351 4.522 4.170 0.001 0.000 0.247 48 I C 1.389 176.954 176.117 -0.919 0.000 1.094 48 I CA 0.909 61.884 61.300 -0.542 0.000 1.427 48 I CB -0.422 37.247 38.000 -0.551 0.000 1.149 48 I HN 0.558 nan 8.210 nan 0.000 0.438 49 G N -0.407 107.546 108.800 -1.412 0.000 2.313 49 G HA2 0.235 4.196 3.960 0.001 0.000 0.296 49 G HA3 0.235 4.196 3.960 0.001 0.000 0.296 49 G C -2.178 172.440 174.900 -0.470 0.000 1.356 49 G CA -0.653 43.591 45.100 -1.426 0.000 0.833 49 G HN 0.256 nan 8.290 nan 0.000 0.552 50 W N -0.551 120.682 121.300 -0.112 0.000 3.017 50 W HA 0.882 5.542 4.660 0.001 0.000 0.341 50 W C -1.003 175.558 176.519 0.070 0.000 1.180 50 W CA -1.075 56.354 57.345 0.141 0.000 1.097 50 W CB 1.386 31.053 29.460 0.345 0.000 1.468 50 W HN 0.846 nan 8.180 nan 0.000 0.584 51 I N -0.261 120.784 120.570 0.792 0.000 4.117 51 I HA 0.418 4.589 4.170 0.001 0.000 0.258 51 I C -2.433 173.912 176.117 0.380 0.000 1.024 51 I CA -1.506 60.120 61.300 0.544 0.000 1.482 51 I CB 1.606 39.751 38.000 0.241 0.000 1.147 51 I HN 0.147 nan 8.210 nan 0.000 0.382 52 P HA 0.267 nan 4.420 nan 0.000 0.427 52 P C 0.432 177.569 177.300 -0.272 0.000 1.088 52 P CA 0.433 63.281 63.100 -0.419 0.000 1.694 52 P CB 0.880 31.998 31.700 -0.970 0.000 1.305 53 G N 0.371 109.000 108.800 -0.284 0.000 2.956 53 G HA2 0.055 4.016 3.960 0.001 0.000 0.207 53 G HA3 0.055 4.016 3.960 0.001 0.000 0.207 53 G C 0.872 175.714 174.900 -0.097 0.000 1.162 53 G CA 1.153 46.152 45.100 -0.168 0.000 0.796 53 G HN 0.381 nan 8.290 nan 0.000 0.527 54 S N -3.672 111.982 115.700 -0.077 0.000 2.221 54 S HA 0.331 4.802 4.470 0.001 0.000 0.264 54 S C 1.536 176.146 174.600 0.017 0.000 0.971 54 S CA 0.968 59.158 58.200 -0.016 0.000 1.397 54 S CB -0.093 63.107 63.200 -0.000 0.000 1.050 54 S HN 1.563 nan 8.310 nan 0.000 0.507 55 G N 1.901 110.712 108.800 0.018 0.000 2.157 55 G HA2 -0.252 3.709 3.960 0.001 0.000 0.248 55 G HA3 -0.252 3.709 3.960 0.001 0.000 0.248 55 G C -0.185 174.765 174.900 0.083 0.000 0.979 55 G CA 0.102 45.237 45.100 0.058 0.000 0.650 55 G HN 0.837 nan 8.290 nan 0.000 0.529 56 N N 1.278 120.045 118.700 0.111 0.000 2.513 56 N HA 0.522 5.263 4.740 0.001 0.000 0.268 56 N C 0.674 176.284 175.510 0.166 0.000 1.180 56 N CA 1.104 54.246 53.050 0.154 0.000 0.948 56 N CB 0.610 39.235 38.487 0.230 0.000 1.083 56 N HN 0.537 nan 8.380 nan 0.000 0.455 57 T N 0.218 114.743 114.554 -0.049 0.000 2.907 57 T HA 0.563 4.913 4.350 0.001 0.000 0.290 57 T C -0.867 173.370 174.700 -0.773 0.000 1.066 57 T CA -0.948 60.914 62.100 -0.397 0.000 1.012 57 T CB 1.758 70.380 68.868 -0.410 0.000 1.184 57 T HN 0.208 nan 8.240 nan 0.000 0.522 58 K N 1.003 120.670 120.400 -1.222 0.000 2.553 58 K HA 0.441 4.761 4.320 0.001 0.000 0.250 58 K C -2.042 174.041 176.600 -0.862 0.000 0.953 58 K CA -0.505 55.193 56.287 -0.982 0.000 0.800 58 K CB 1.772 33.445 32.500 -1.378 0.000 1.243 58 K HN 0.795 nan 8.250 nan 0.000 0.435 59 Y N 0.544 120.715 120.300 -0.215 0.000 2.587 59 Y HA 0.381 4.932 4.550 0.001 0.000 0.337 59 Y C 0.886 176.795 175.900 0.015 0.000 1.065 59 Y CA -0.835 57.161 58.100 -0.173 0.000 1.126 59 Y CB 1.187 39.592 38.460 -0.091 0.000 1.279 59 Y HN 0.466 nan 8.280 nan 0.000 0.489 60 N N 1.395 120.239 118.700 0.239 0.000 2.499 60 N HA 0.020 4.761 4.740 0.001 0.000 0.281 60 N C 0.736 176.378 175.510 0.220 0.000 1.098 60 N CA 0.106 53.364 53.050 0.346 0.000 0.979 60 N CB 1.092 39.861 38.487 0.469 0.000 1.121 60 N HN 0.695 nan 8.380 nan 0.000 0.466 61 E N 2.785 123.073 120.200 0.146 0.000 2.130 61 E HA -0.203 4.148 4.350 0.001 0.000 0.196 61 E C 0.783 177.363 176.600 -0.033 0.000 0.998 61 E CA 1.542 57.975 56.400 0.056 0.000 0.806 61 E CB 0.151 29.876 29.700 0.042 0.000 0.738 61 E HN 0.541 nan 8.360 nan 0.000 0.459 62 K N -0.575 119.742 120.400 -0.139 0.000 2.362 62 K HA -0.054 4.267 4.320 0.001 0.000 0.200 62 K C 1.309 177.616 176.600 -0.488 0.000 1.046 62 K CA 0.584 56.656 56.287 -0.359 0.000 0.952 62 K CB -0.106 32.068 32.500 -0.543 0.000 0.753 62 K HN 0.096 nan 8.250 nan 0.000 0.466 63 F N 0.091 120.051 119.950 0.017 0.000 2.682 63 F HA 0.259 4.787 4.527 0.001 0.000 0.308 63 F C 0.414 176.139 175.800 -0.124 0.000 1.093 63 F CA -0.846 57.138 58.000 -0.025 0.000 1.244 63 F CB 0.091 39.095 39.000 0.007 0.000 1.052 63 F HN -0.306 nan 8.300 nan 0.000 0.573 64 K N 0.625 121.029 120.400 0.007 0.000 2.412 64 K HA 0.419 4.740 4.320 0.001 0.000 0.281 64 K C 1.224 177.731 176.600 -0.156 0.000 1.027 64 K CA 1.129 57.328 56.287 -0.147 0.000 0.989 64 K CB 0.258 32.720 32.500 -0.063 0.000 0.935 64 K HN 0.324 nan 8.250 nan 0.000 0.475 65 G N 4.268 112.918 108.800 -0.250 0.000 2.640 65 G HA2 -0.327 3.633 3.960 0.001 0.000 0.226 65 G HA3 -0.327 3.633 3.960 0.001 0.000 0.226 65 G C 1.227 176.038 174.900 -0.147 0.000 1.222 65 G CA 0.310 45.308 45.100 -0.170 0.000 0.729 65 G HN 0.557 nan 8.290 nan 0.000 0.516 66 R N 1.264 121.705 120.500 -0.098 0.000 2.055 66 R HA 0.385 4.726 4.340 0.001 0.000 0.228 66 R C 1.786 178.035 176.300 -0.085 0.000 1.143 66 R CA 1.393 57.465 56.100 -0.048 0.000 0.945 66 R CB -0.923 29.407 30.300 0.049 0.000 0.841 66 R HN 0.903 nan 8.270 nan 0.000 0.429 67 A N 1.268 124.033 122.820 -0.091 0.000 2.327 67 A HA 0.446 4.767 4.320 0.001 0.000 0.283 67 A C -0.556 176.876 177.584 -0.254 0.000 1.127 67 A CA 0.032 51.983 52.037 -0.143 0.000 0.810 67 A CB 0.810 19.760 19.000 -0.082 0.000 1.066 67 A HN 0.182 nan 8.150 nan 0.000 0.492 68 T N 3.151 117.621 114.554 -0.139 0.000 2.949 68 T HA 0.479 4.830 4.350 0.001 0.000 0.300 68 T C -0.606 174.115 174.700 0.035 0.000 0.988 68 T CA -0.203 61.869 62.100 -0.047 0.000 0.993 68 T CB 0.492 69.306 68.868 -0.090 0.000 0.984 68 T HN 0.487 nan 8.240 nan 0.000 0.442 69 L N 3.784 125.132 121.223 0.210 0.000 2.309 69 L HA 0.810 5.151 4.340 0.001 0.000 0.282 69 L C 0.631 177.583 176.870 0.136 0.000 1.036 69 L CA -0.758 54.131 54.840 0.081 0.000 0.806 69 L CB 1.520 43.604 42.059 0.041 0.000 1.220 69 L HN 0.749 nan 8.230 nan 0.000 0.429 70 T N -0.466 114.195 114.554 0.178 0.000 2.816 70 T HA 0.803 5.153 4.350 0.001 0.000 0.299 70 T C -0.546 174.345 174.700 0.319 0.000 1.230 70 T CA -0.776 61.455 62.100 0.218 0.000 1.007 70 T CB 2.054 71.031 68.868 0.182 0.000 1.289 70 T HN 0.469 nan 8.240 nan 0.000 0.508 71 V N -2.169 117.925 119.914 0.301 0.000 3.159 71 V HA 0.900 5.021 4.120 0.001 0.000 0.308 71 V C -1.838 174.448 176.094 0.321 0.000 1.190 71 V CA -0.913 61.582 62.300 0.325 0.000 1.037 71 V CB 2.137 34.124 31.823 0.274 0.000 1.060 71 V HN 1.048 nan 8.190 nan 0.000 0.437 72 D N 0.998 121.580 120.400 0.303 0.000 2.346 72 D HA 0.324 4.964 4.640 0.001 0.000 0.255 72 D C 1.106 177.516 176.300 0.182 0.000 1.276 72 D CA 0.436 54.578 54.000 0.237 0.000 0.941 72 D CB 1.614 42.589 40.800 0.291 0.000 1.199 72 D HN 0.918 nan 8.370 nan 0.000 0.537 73 T N -0.801 113.882 114.554 0.215 0.000 2.929 73 T HA -0.182 4.169 4.350 0.001 0.000 0.271 73 T C 1.734 176.487 174.700 0.090 0.000 1.085 73 T CA 1.406 63.640 62.100 0.223 0.000 1.125 73 T CB -0.175 68.801 68.868 0.179 0.000 0.874 73 T HN 0.250 nan 8.240 nan 0.000 0.494 74 S N 1.577 117.311 115.700 0.056 0.000 2.489 74 S HA -0.031 4.440 4.470 0.001 0.000 0.228 74 S C 1.909 176.496 174.600 -0.021 0.000 0.995 74 S CA 0.848 59.059 58.200 0.019 0.000 0.934 74 S CB -0.712 62.504 63.200 0.026 0.000 0.771 74 S HN 0.786 nan 8.310 nan 0.000 0.522 75 T N -2.421 112.105 114.554 -0.047 0.000 3.043 75 T HA 0.291 4.642 4.350 0.001 0.000 0.272 75 T C 0.159 174.702 174.700 -0.261 0.000 0.990 75 T CA -0.205 61.833 62.100 -0.104 0.000 0.897 75 T CB -0.372 68.469 68.868 -0.044 0.000 1.111 75 T HN 0.202 nan 8.240 nan 0.000 0.529 76 N N 1.495 119.963 118.700 -0.386 0.000 2.740 76 N HA -0.113 4.628 4.740 0.001 0.000 0.248 76 N C -0.935 173.878 175.510 -1.163 0.000 1.062 76 N CA 1.295 53.709 53.050 -1.060 0.000 0.704 76 N CB -1.826 36.154 38.487 -0.845 0.000 0.968 76 N HN 0.624 nan 8.380 nan 0.000 0.547 77 T N -0.347 113.833 114.554 -0.623 0.000 2.807 77 T HA 0.744 5.095 4.350 0.001 0.000 0.279 77 T C 0.258 174.760 174.700 -0.330 0.000 0.993 77 T CA -0.367 61.444 62.100 -0.482 0.000 0.970 77 T CB 2.138 70.730 68.868 -0.461 0.000 0.950 77 T HN 0.341 nan 8.240 nan 0.000 0.441 78 A N 3.011 125.722 122.820 -0.181 0.000 2.312 78 A HA 0.816 5.137 4.320 0.001 0.000 0.326 78 A C -1.403 176.177 177.584 -0.007 0.000 1.172 78 A CA -0.605 51.500 52.037 0.114 0.000 0.821 78 A CB 0.491 19.714 19.000 0.372 0.000 1.166 78 A HN 0.790 nan 8.150 nan 0.000 0.493 79 Y N 0.839 121.339 120.300 0.335 0.000 2.524 79 Y HA 0.709 5.259 4.550 0.001 0.000 0.344 79 Y C 0.112 175.867 175.900 -0.242 0.000 1.012 79 Y CA -1.041 57.122 58.100 0.104 0.000 1.068 79 Y CB 2.189 40.663 38.460 0.023 0.000 1.249 79 Y HN 0.554 nan 8.280 nan 0.000 0.468 80 M N 3.026 122.347 119.600 -0.464 0.000 2.149 80 M HA 0.302 4.782 4.480 0.001 0.000 0.273 80 M C -1.719 174.279 176.300 -0.503 0.000 0.972 80 M CA -0.274 54.502 55.300 -0.873 0.000 0.984 80 M CB 1.657 33.046 32.600 -2.018 0.000 1.699 80 M HN 0.966 nan 8.290 nan 0.000 0.462 81 E N 4.805 124.809 120.200 -0.326 0.000 2.227 81 E HA 0.873 5.224 4.350 0.001 0.000 0.268 81 E C -1.826 174.636 176.600 -0.230 0.000 0.907 81 E CA -0.600 55.653 56.400 -0.245 0.000 0.786 81 E CB 1.995 31.595 29.700 -0.167 0.000 1.191 81 E HN 0.791 nan 8.360 nan 0.000 0.411 82 L N 2.580 123.795 121.223 -0.013 0.000 2.703 82 L HA 0.468 4.809 4.340 0.001 0.000 0.257 82 L C -0.684 176.193 176.870 0.011 0.000 0.923 82 L CA -0.664 54.177 54.840 0.003 0.000 0.936 82 L CB 2.064 44.117 42.059 -0.010 0.000 1.482 82 L HN 0.574 nan 8.230 nan 0.000 0.432 83 R N -0.224 120.293 120.500 0.030 0.000 2.939 83 R HA 0.471 4.812 4.340 0.001 0.000 0.254 83 R C 0.907 177.229 176.300 0.037 0.000 1.123 83 R CA -0.206 55.909 56.100 0.025 0.000 1.020 83 R CB 1.768 32.084 30.300 0.027 0.000 1.206 83 R HN 0.742 nan 8.270 nan 0.000 0.491 84 S N 0.344 116.060 115.700 0.027 0.000 2.399 84 S HA -0.148 4.323 4.470 0.001 0.000 0.231 84 S C 1.246 175.879 174.600 0.054 0.000 1.022 84 S CA 1.187 59.407 58.200 0.033 0.000 0.983 84 S CB -0.178 63.030 63.200 0.013 0.000 0.803 84 S HN 0.649 nan 8.310 nan 0.000 0.480 85 E N 1.826 122.060 120.200 0.057 0.000 2.338 85 E HA -0.120 4.231 4.350 0.001 0.000 0.197 85 E C 0.697 177.365 176.600 0.112 0.000 1.007 85 E CA 0.862 57.306 56.400 0.074 0.000 0.849 85 E CB -0.602 29.136 29.700 0.064 0.000 0.774 85 E HN 0.593 nan 8.360 nan 0.000 0.506 86 D N 1.402 121.879 120.400 0.128 0.000 2.363 86 D HA -0.017 4.624 4.640 0.001 0.000 0.220 86 D C 0.007 176.438 176.300 0.218 0.000 0.994 86 D CA 0.431 54.551 54.000 0.200 0.000 0.890 86 D CB -0.089 40.818 40.800 0.178 0.000 0.906 86 D HN 0.022 nan 8.370 nan 0.000 0.530 87 T N 1.605 116.242 114.554 0.138 0.000 2.765 87 T HA 0.417 4.768 4.350 0.001 0.000 0.284 87 T C 0.276 175.022 174.700 0.077 0.000 0.946 87 T CA 0.054 62.221 62.100 0.111 0.000 1.185 87 T CB 0.586 69.502 68.868 0.081 0.000 0.887 87 T HN 0.157 nan 8.240 nan 0.000 0.532 88 A N 3.539 126.387 122.820 0.047 0.000 2.456 88 A HA 0.654 4.975 4.320 0.001 0.000 0.294 88 A C -1.759 175.701 177.584 -0.207 0.000 1.057 88 A CA -0.963 51.021 52.037 -0.088 0.000 0.623 88 A CB 0.545 19.455 19.000 -0.150 0.000 1.338 88 A HN 0.526 nan 8.150 nan 0.000 0.464 89 F N 0.345 120.179 119.950 -0.192 0.000 2.394 89 F HA 0.610 5.138 4.527 0.001 0.000 0.340 89 F C -0.487 174.991 175.800 -0.536 0.000 1.105 89 F CA 0.637 58.476 58.000 -0.268 0.000 1.124 89 F CB 1.136 39.956 39.000 -0.300 0.000 1.145 89 F HN 0.407 nan 8.300 nan 0.000 0.505 90 Y N 3.371 123.595 120.300 -0.127 0.000 2.328 90 Y HA 0.484 5.034 4.550 0.001 0.000 0.337 90 Y C -0.789 175.059 175.900 -0.087 0.000 0.966 90 Y CA -0.939 57.153 58.100 -0.015 0.000 1.136 90 Y CB 0.876 39.406 38.460 0.116 0.000 1.170 90 Y HN 0.318 nan 8.280 nan 0.000 0.470 91 F N 2.297 122.517 119.950 0.451 0.000 2.492 91 F HA 0.665 5.192 4.527 0.001 0.000 0.327 91 F C -0.038 175.759 175.800 -0.006 0.000 1.079 91 F CA -1.321 56.859 58.000 0.299 0.000 0.967 91 F CB 1.331 40.612 39.000 0.467 0.000 1.169 91 F HN 0.492 nan 8.300 nan 0.000 0.472 92 c N 1.003 119.486 118.600 -0.194 0.000 2.498 92 c HA 1.005 5.576 4.570 0.001 0.000 0.316 92 c C -0.502 173.274 174.090 -0.522 0.000 1.209 92 c CA -0.810 55.008 56.329 -0.853 0.000 1.518 92 c CB 0.349 41.937 42.510 -1.536 0.000 2.147 92 c HN 1.127 nan 8.230 nan 0.000 0.483 93 A N 3.369 125.822 122.820 -0.611 0.000 2.515 93 A HA 0.937 5.258 4.320 0.001 0.000 0.298 93 A C -0.424 176.943 177.584 -0.361 0.000 1.059 93 A CA -0.846 50.800 52.037 -0.651 0.000 0.698 93 A CB 1.210 19.352 19.000 -1.429 0.000 1.289 93 A HN 1.201 nan 8.150 nan 0.000 0.404 94 R N 0.727 121.089 120.500 -0.231 0.000 2.532 94 R HA 0.687 5.028 4.340 0.001 0.000 0.272 94 R C -0.527 175.747 176.300 -0.044 0.000 1.032 94 R CA -0.389 55.656 56.100 -0.091 0.000 1.089 94 R CB 1.136 31.342 30.300 -0.158 0.000 1.098 94 R HN 0.645 nan 8.270 nan 0.000 0.526 95 E N 2.037 122.280 120.200 0.072 0.000 2.331 95 E HA 0.141 4.492 4.350 0.001 0.000 0.243 95 E C -1.185 175.511 176.600 0.160 0.000 0.925 95 E CA -0.757 55.679 56.400 0.060 0.000 0.760 95 E CB 1.051 30.725 29.700 -0.043 0.000 1.254 95 E HN 0.556 nan 8.360 nan 0.000 0.419 96 K N 2.101 122.658 120.400 0.261 0.000 2.489 96 K HA 0.030 4.351 4.320 0.001 0.000 0.278 96 K C 0.346 176.899 176.600 -0.080 0.000 1.000 96 K CA 1.063 57.465 56.287 0.191 0.000 1.012 96 K CB 0.491 33.178 32.500 0.313 0.000 0.903 96 K HN 0.541 nan 8.250 nan 0.000 0.485 97 T N -0.985 113.407 114.554 -0.269 0.000 3.192 97 T HA 0.072 4.423 4.350 0.001 0.000 0.295 97 T C 1.039 175.576 174.700 -0.271 0.000 0.947 97 T CA -0.129 61.836 62.100 -0.225 0.000 0.916 97 T CB 0.261 69.003 68.868 -0.210 0.000 1.169 97 T HN 0.539 nan 8.240 nan 0.000 0.540 98 T N 1.600 115.934 114.554 -0.366 0.000 2.588 98 T HA -0.042 4.308 4.350 0.001 0.000 0.261 98 T C 0.970 175.333 174.700 -0.560 0.000 1.069 98 T CA 1.678 63.458 62.100 -0.532 0.000 1.172 98 T CB -0.396 68.043 68.868 -0.715 0.000 0.863 98 T HN 0.512 nan 8.240 nan 0.000 0.408 99 Y N -0.520 119.744 120.300 -0.060 0.000 2.507 99 Y HA 0.487 5.038 4.550 0.001 0.000 0.263 99 Y C 1.300 177.175 175.900 -0.042 0.000 1.093 99 Y CA -0.353 57.722 58.100 -0.042 0.000 1.285 99 Y CB 0.160 38.605 38.460 -0.025 0.000 1.115 99 Y HN 0.126 nan 8.280 nan 0.000 0.533 100 M N 2.324 121.942 119.600 0.030 0.000 3.266 100 M HA 0.116 4.597 4.480 0.001 0.000 0.260 100 M C 0.137 176.492 176.300 0.091 0.000 1.319 100 M CA -0.336 54.973 55.300 0.014 0.000 1.412 100 M CB 0.059 32.657 32.600 -0.004 0.000 1.113 100 M HN 0.233 nan 8.290 nan 0.000 0.588 101 D N 1.572 122.004 120.400 0.052 0.000 2.091 101 D HA -0.152 4.489 4.640 0.001 0.000 0.199 101 D C -0.308 175.929 176.300 -0.104 0.000 0.980 101 D CA 1.453 55.435 54.000 -0.030 0.000 0.831 101 D CB -0.361 40.381 40.800 -0.096 0.000 0.987 101 D HN 0.383 nan 8.370 nan 0.000 0.460 102 Y N -0.655 119.655 120.300 0.017 0.000 2.328 102 Y HA 0.393 4.944 4.550 0.001 0.000 0.337 102 Y C -0.316 175.622 175.900 0.064 0.000 1.008 102 Y CA -1.019 57.106 58.100 0.041 0.000 1.129 102 Y CB 0.887 39.280 38.460 -0.112 0.000 1.185 102 Y HN -0.120 nan 8.280 nan 0.000 0.476 103 W N 1.190 122.508 121.300 0.031 0.000 2.639 103 W HA 0.672 5.333 4.660 0.001 0.000 0.347 103 W C 0.337 176.892 176.519 0.061 0.000 1.067 103 W CA -1.261 56.091 57.345 0.012 0.000 1.218 103 W CB 1.389 30.808 29.460 -0.067 0.000 1.393 103 W HN 0.657 nan 8.180 nan 0.000 0.557 104 G N 0.548 109.533 108.800 0.309 0.000 2.507 104 G HA2 0.307 4.268 3.960 0.001 0.000 0.271 104 G HA3 0.307 4.268 3.960 0.001 0.000 0.271 104 G C 0.306 175.418 174.900 0.353 0.000 1.189 104 G CA -0.488 44.755 45.100 0.239 0.000 0.859 104 G HN 0.569 nan 8.290 nan 0.000 0.542 105 Q N -0.015 119.938 119.800 0.254 0.000 2.291 105 Q HA 0.308 4.649 4.340 0.001 0.000 0.206 105 Q C 1.174 177.368 176.000 0.323 0.000 0.976 105 Q CA 0.687 56.642 55.803 0.253 0.000 0.875 105 Q CB -0.276 28.559 28.738 0.162 0.000 0.927 105 Q HN 1.514 nan 8.270 nan 0.000 0.450 106 G N -1.216 107.756 108.800 0.288 0.000 2.650 106 G HA2 0.039 3.999 3.960 0.001 0.000 0.686 106 G HA3 0.039 3.999 3.960 0.001 0.000 0.686 106 G C -0.819 174.173 174.900 0.155 0.000 1.205 106 G CA -0.519 44.615 45.100 0.056 0.000 0.781 106 G HN 0.104 nan 8.290 nan 0.000 0.648 107 T N 1.789 116.433 114.554 0.151 0.000 2.965 107 T HA 0.486 4.837 4.350 0.001 0.000 0.306 107 T C -0.093 174.683 174.700 0.126 0.000 0.991 107 T CA -0.463 61.741 62.100 0.173 0.000 1.001 107 T CB 1.468 70.443 68.868 0.179 0.000 0.984 107 T HN 1.069 nan 8.240 nan 0.000 0.446 108 L N 5.049 126.260 121.223 -0.020 0.000 2.367 108 L HA 0.569 4.910 4.340 0.001 0.000 0.275 108 L C -0.696 176.117 176.870 -0.095 0.000 1.129 108 L CA 0.157 54.811 54.840 -0.310 0.000 0.839 108 L CB 0.605 42.369 42.059 -0.492 0.000 1.133 108 L HN 0.437 nan 8.230 nan 0.000 0.453 109 V N 4.644 124.543 119.914 -0.024 0.000 2.325 109 V HA 0.312 4.433 4.120 0.001 0.000 0.280 109 V C -0.075 176.039 176.094 0.033 0.000 1.016 109 V CA -0.505 61.810 62.300 0.026 0.000 0.818 109 V CB 1.280 33.126 31.823 0.037 0.000 1.019 109 V HN 0.851 nan 8.190 nan 0.000 0.434 110 T N 4.595 119.163 114.554 0.024 0.000 2.727 110 T HA 0.342 4.693 4.350 0.001 0.000 0.298 110 T C 0.069 174.827 174.700 0.096 0.000 0.942 110 T CA -0.185 61.959 62.100 0.073 0.000 0.997 110 T CB 1.109 70.041 68.868 0.107 0.000 0.917 110 T HN 0.296 nan 8.240 nan 0.000 0.487 111 V N 4.054 124.019 119.914 0.085 0.000 2.304 111 V HA 0.474 4.595 4.120 0.001 0.000 0.262 111 V C 0.366 176.494 176.094 0.057 0.000 1.061 111 V CA -0.288 62.049 62.300 0.061 0.000 0.872 111 V CB 0.578 32.430 31.823 0.048 0.000 1.077 111 V HN 0.872 nan 8.190 nan 0.000 0.480 112 S N 2.751 118.486 115.700 0.059 0.000 2.599 112 S HA 0.527 4.997 4.470 0.001 0.000 0.287 112 S C 0.675 175.228 174.600 -0.078 0.000 1.105 112 S CA -0.200 57.997 58.200 -0.005 0.000 0.899 112 S CB 2.349 65.591 63.200 0.070 0.000 1.100 112 S HN 0.547 nan 8.310 nan 0.000 0.482 113 S N 1.360 116.965 115.700 -0.160 0.000 2.539 113 S HA 0.501 4.972 4.470 0.001 0.000 0.221 113 S C 0.620 175.071 174.600 -0.247 0.000 0.987 113 S CA 0.220 58.327 58.200 -0.154 0.000 0.929 113 S CB -0.296 62.834 63.200 -0.116 0.000 0.832 113 S HN 0.879 nan 8.310 nan 0.000 0.492 114 A N 0.822 123.361 122.820 -0.470 0.000 2.280 114 A HA 0.720 5.041 4.320 0.001 0.000 0.268 114 A C 0.242 177.495 177.584 -0.552 0.000 1.111 114 A CA -0.241 51.408 52.037 -0.646 0.000 0.814 114 A CB 0.498 18.828 19.000 -1.116 0.000 1.093 114 A HN 0.339 nan 8.150 nan 0.000 0.498 115 S N -1.692 113.800 115.700 -0.348 0.000 2.570 115 S HA 0.542 5.013 4.470 0.001 0.000 0.286 115 S C -0.305 174.393 174.600 0.163 0.000 1.099 115 S CA -0.460 57.713 58.200 -0.045 0.000 0.913 115 S CB 1.245 64.433 63.200 -0.019 0.000 1.085 115 S HN 0.798 nan 8.310 nan 0.000 0.480 116 T N 3.678 118.413 114.554 0.301 0.000 2.800 116 T HA 0.087 4.438 4.350 0.001 0.000 0.283 116 T C -0.161 174.681 174.700 0.236 0.000 0.999 116 T CA 0.900 63.210 62.100 0.350 0.000 1.176 116 T CB -0.336 68.684 68.868 0.252 0.000 0.973 116 T HN 0.443 nan 8.240 nan 0.000 0.519 117 K N 2.360 122.909 120.400 0.249 0.000 2.535 117 K HA 0.521 4.842 4.320 0.001 0.000 0.250 117 K C 0.259 176.863 176.600 0.006 0.000 0.948 117 K CA -0.734 55.626 56.287 0.122 0.000 0.796 117 K CB 1.574 34.135 32.500 0.101 0.000 1.216 117 K HN 0.694 nan 8.250 nan 0.000 0.432 118 G N 3.911 112.690 108.800 -0.035 0.000 2.569 118 G HA2 0.288 4.249 3.960 0.001 0.000 0.249 118 G HA3 0.288 4.249 3.960 0.001 0.000 0.249 118 G C -2.372 172.446 174.900 -0.136 0.000 1.216 118 G CA -0.847 44.156 45.100 -0.161 0.000 0.845 118 G HN 0.451 nan 8.290 nan 0.000 0.568 119 P HA 0.322 nan 4.420 nan 0.000 0.281 119 P C -0.696 176.514 177.300 -0.151 0.000 1.281 119 P CA -0.559 62.481 63.100 -0.100 0.000 0.811 119 P CB 1.605 33.205 31.700 -0.168 0.000 1.154 120 S N -0.135 115.444 115.700 -0.203 0.000 2.474 120 S HA 0.338 4.809 4.470 0.001 0.000 0.321 120 S C -0.104 174.091 174.600 -0.675 0.000 1.080 120 S CA -0.619 57.319 58.200 -0.437 0.000 1.106 120 S CB 0.596 63.514 63.200 -0.470 0.000 0.984 120 S HN 0.160 nan 8.310 nan 0.000 0.464 121 V N 4.916 124.492 119.914 -0.564 0.000 2.406 121 V HA 0.459 4.579 4.120 0.001 0.000 0.272 121 V C -0.780 175.027 176.094 -0.478 0.000 1.043 121 V CA -0.280 61.768 62.300 -0.420 0.000 0.915 121 V CB -0.092 31.593 31.823 -0.231 0.000 0.988 121 V HN 0.677 nan 8.190 nan 0.000 0.466 122 F N 6.123 126.089 119.950 0.027 0.000 2.508 122 F HA 0.599 5.127 4.527 0.001 0.000 0.325 122 F C -2.121 173.711 175.800 0.053 0.000 1.090 122 F CA -3.000 55.022 58.000 0.037 0.000 0.945 122 F CB 2.011 41.036 39.000 0.042 0.000 1.156 122 F HN 0.289 nan 8.300 nan 0.000 0.463 123 P HA 0.206 nan 4.420 nan 0.000 0.280 123 P C -1.000 176.410 177.300 0.183 0.000 1.244 123 P CA -0.236 62.982 63.100 0.198 0.000 0.784 123 P CB 1.679 33.477 31.700 0.164 0.000 0.913 124 L N 3.718 125.055 121.223 0.189 0.000 2.295 124 L HA 0.660 5.001 4.340 0.001 0.000 0.281 124 L C 0.011 176.957 176.870 0.126 0.000 1.018 124 L CA -0.266 54.664 54.840 0.150 0.000 0.841 124 L CB 0.414 42.573 42.059 0.166 0.000 1.218 124 L HN 0.526 nan 8.230 nan 0.000 0.424 125 A N 5.308 128.183 122.820 0.092 0.000 2.549 125 A HA 0.911 5.232 4.320 0.001 0.000 0.297 125 A C -2.651 174.963 177.584 0.050 0.000 1.061 125 A CA -1.024 51.057 52.037 0.073 0.000 0.690 125 A CB 1.032 20.084 19.000 0.086 0.000 1.287 125 A HN 0.483 nan 8.150 nan 0.000 0.402 126 P HA 0.157 nan 4.420 nan 0.000 0.269 126 P C 0.944 178.260 177.300 0.027 0.000 1.215 126 P CA -0.331 62.785 63.100 0.027 0.000 0.780 126 P CB 0.494 32.207 31.700 0.022 0.000 0.898 127 C N 0.754 120.065 119.300 0.019 0.000 2.393 127 C HA -0.083 4.378 4.460 0.001 0.000 0.276 127 C C 1.491 176.492 174.990 0.019 0.000 1.215 127 C CA 1.800 60.828 59.018 0.017 0.000 1.743 127 C CB -1.124 26.623 27.740 0.011 0.000 2.044 127 C HN 0.836 nan 8.230 nan 0.000 0.464 128 S N -0.777 114.934 115.700 0.018 0.000 2.571 128 S HA 0.436 4.907 4.470 0.001 0.000 0.284 128 S C -0.815 173.797 174.600 0.021 0.000 1.128 128 S CA -0.653 57.559 58.200 0.019 0.000 0.970 128 S CB 1.124 64.333 63.200 0.015 0.000 1.039 128 S HN 0.517 nan 8.310 nan 0.000 0.485 129 R N 2.048 122.563 120.500 0.025 0.000 2.480 129 R HA 0.225 4.565 4.340 0.001 0.000 0.303 129 R C -0.885 175.427 176.300 0.020 0.000 0.985 129 R CA 0.464 56.580 56.100 0.026 0.000 1.051 129 R CB 0.004 30.323 30.300 0.033 0.000 0.935 129 R HN 0.705 nan 8.270 nan 0.000 0.410 130 S N 2.866 118.576 115.700 0.017 0.000 2.472 130 S HA 0.197 4.668 4.470 0.001 0.000 0.303 130 S C 0.361 174.969 174.600 0.013 0.000 1.099 130 S CA -0.821 57.387 58.200 0.013 0.000 1.077 130 S CB 2.129 65.335 63.200 0.010 0.000 1.031 130 S HN 0.680 nan 8.310 nan 0.000 0.487 131 T N 1.076 115.637 114.554 0.012 0.000 3.081 131 T HA -0.028 4.323 4.350 0.001 0.000 0.250 131 T C 2.101 176.806 174.700 0.008 0.000 1.100 131 T CA 0.598 62.704 62.100 0.011 0.000 1.038 131 T CB -0.093 68.782 68.868 0.012 0.000 0.962 131 T HN 0.705 nan 8.240 nan 0.000 0.516 132 S N 1.157 116.861 115.700 0.007 0.000 2.370 132 S HA -0.057 4.414 4.470 0.001 0.000 0.226 132 S C 0.823 175.425 174.600 0.004 0.000 1.033 132 S CA 0.730 58.933 58.200 0.005 0.000 1.011 132 S CB -0.161 63.042 63.200 0.005 0.000 0.852 132 S HN 0.384 nan 8.310 nan 0.000 0.457 133 E N 0.596 120.798 120.200 0.003 0.000 2.283 133 E HA 0.512 4.863 4.350 0.001 0.000 0.267 133 E C 0.932 177.532 176.600 -0.001 0.000 1.045 133 E CA -0.011 56.390 56.400 0.000 0.000 0.884 133 E CB 1.531 31.230 29.700 -0.001 0.000 1.106 133 E HN 0.125 nan 8.360 nan 0.000 0.408 134 S N 0.814 116.512 115.700 -0.003 0.000 2.362 134 S HA -0.030 4.441 4.470 0.001 0.000 0.221 134 S C 0.566 175.160 174.600 -0.010 0.000 1.032 134 S CA 1.201 59.398 58.200 -0.005 0.000 0.973 134 S CB -0.027 63.170 63.200 -0.006 0.000 0.849 134 S HN 0.643 nan 8.310 nan 0.000 0.465 135 T N 0.087 114.631 114.554 -0.018 0.000 2.855 135 T HA 0.834 5.185 4.350 0.001 0.000 0.281 135 T C -0.593 174.085 174.700 -0.036 0.000 1.007 135 T CA -0.561 61.519 62.100 -0.033 0.000 1.009 135 T CB 1.697 70.538 68.868 -0.045 0.000 0.983 135 T HN 0.325 nan 8.240 nan 0.000 0.455 136 A N 1.769 124.558 122.820 -0.052 0.000 2.337 136 A HA 0.946 5.267 4.320 0.001 0.000 0.331 136 A C -0.057 177.470 177.584 -0.096 0.000 1.137 136 A CA -0.943 51.063 52.037 -0.052 0.000 0.807 136 A CB 1.095 20.076 19.000 -0.031 0.000 1.250 136 A HN 1.488 nan 8.150 nan 0.000 0.468 137 A N 0.862 123.637 122.820 -0.075 0.000 2.350 137 A HA 0.826 5.146 4.320 0.001 0.000 0.324 137 A C -0.869 176.667 177.584 -0.080 0.000 1.118 137 A CA -0.454 51.524 52.037 -0.098 0.000 0.783 137 A CB 0.642 19.614 19.000 -0.046 0.000 1.236 137 A HN 1.910 nan 8.150 nan 0.000 0.457 138 L N -0.747 120.400 121.223 -0.127 0.000 2.540 138 L HA 1.046 5.387 4.340 0.001 0.000 0.256 138 L C -0.007 176.849 176.870 -0.023 0.000 1.001 138 L CA 0.028 54.841 54.840 -0.045 0.000 0.843 138 L CB 1.194 43.235 42.059 -0.030 0.000 1.436 138 L HN 1.262 nan 8.230 nan 0.000 0.410 139 G N -1.225 107.694 108.800 0.198 0.000 2.664 139 G HA2 0.623 4.584 3.960 0.001 0.000 0.303 139 G HA3 0.623 4.584 3.960 0.001 0.000 0.303 139 G C -1.897 173.301 174.900 0.498 0.000 1.243 139 G CA -0.353 45.022 45.100 0.459 0.000 0.826 139 G HN 0.801 nan 8.290 nan 0.000 0.498 140 c N -0.351 118.501 118.600 0.420 0.000 2.551 140 c HA 0.629 5.199 4.570 0.001 0.000 0.332 140 c C -0.669 173.539 174.090 0.196 0.000 1.139 140 c CA -0.561 55.899 56.329 0.219 0.000 1.328 140 c CB 0.599 43.122 42.510 0.022 0.000 1.903 140 c HN 0.747 nan 8.230 nan 0.000 0.459 141 L N 4.942 126.281 121.223 0.194 0.000 2.255 141 L HA 0.590 4.930 4.340 0.001 0.000 0.289 141 L C -0.399 176.558 176.870 0.144 0.000 1.046 141 L CA 0.273 55.235 54.840 0.203 0.000 0.816 141 L CB 0.863 43.080 42.059 0.263 0.000 1.197 141 L HN 0.525 nan 8.230 nan 0.000 0.427 142 V N 6.141 126.129 119.914 0.122 0.000 2.284 142 V HA 0.319 4.440 4.120 0.001 0.000 0.260 142 V C 0.466 176.680 176.094 0.200 0.000 1.084 142 V CA -0.499 61.838 62.300 0.062 0.000 0.894 142 V CB 0.156 31.976 31.823 -0.005 0.000 1.119 142 V HN 0.733 nan 8.190 nan 0.000 0.484 143 K N 2.542 123.034 120.400 0.152 0.000 2.095 143 K HA 0.328 4.648 4.320 0.001 0.000 0.252 143 K C -0.392 176.334 176.600 0.210 0.000 0.977 143 K CA -0.669 55.750 56.287 0.219 0.000 0.900 143 K CB 0.756 33.420 32.500 0.273 0.000 1.060 143 K HN 0.630 nan 8.250 nan 0.000 0.449 144 D N 1.996 122.501 120.400 0.175 0.000 3.478 144 D HA -0.246 4.394 4.640 0.001 0.000 0.219 144 D C -1.197 175.209 176.300 0.177 0.000 1.143 144 D CA 1.365 55.435 54.000 0.118 0.000 1.047 144 D CB -1.034 39.820 40.800 0.090 0.000 0.820 144 D HN 0.495 nan 8.370 nan 0.000 0.393 145 Y N -0.707 119.641 120.300 0.081 0.000 2.625 145 Y HA 0.795 5.346 4.550 0.001 0.000 0.338 145 Y C -1.519 174.550 175.900 0.282 0.000 1.123 145 Y CA -1.759 56.358 58.100 0.030 0.000 1.046 145 Y CB 1.571 39.923 38.460 -0.180 0.000 1.299 145 Y HN 0.051 nan 8.280 nan 0.000 0.464 146 F N 3.376 123.469 119.950 0.238 0.000 2.654 146 F HA 0.637 5.165 4.527 0.001 0.000 0.314 146 F C -2.919 173.132 175.800 0.417 0.000 1.116 146 F CA -1.708 56.484 58.000 0.320 0.000 1.017 146 F CB 2.379 41.470 39.000 0.151 0.000 1.285 146 F HN 0.458 nan 8.300 nan 0.000 0.448 147 P HA 0.269 nan 4.420 nan 0.000 0.346 147 P C -1.041 176.187 177.300 -0.121 0.000 1.325 147 P CA -0.046 62.578 63.100 -0.793 0.000 0.803 147 P CB 1.242 32.427 31.700 -0.858 0.000 1.856 148 E N -0.146 119.856 120.200 -0.330 0.000 2.283 148 E HA 0.425 4.776 4.350 0.001 0.000 0.271 148 E C -1.808 174.706 176.600 -0.143 0.000 1.031 148 E CA -1.224 55.052 56.400 -0.206 0.000 0.868 148 E CB 0.723 30.178 29.700 -0.408 0.000 1.094 148 E HN 0.442 nan 8.360 nan 0.000 0.401 149 P HA 0.416 nan 4.420 nan 0.000 0.320 149 P C -1.274 175.991 177.300 -0.059 0.000 1.236 149 P CA -0.594 62.491 63.100 -0.025 0.000 0.892 149 P CB 1.387 33.058 31.700 -0.050 0.000 1.360 150 V N -3.310 116.553 119.914 -0.086 0.000 2.735 150 V HA 0.808 4.929 4.120 0.001 0.000 0.310 150 V C -0.359 175.676 176.094 -0.098 0.000 1.061 150 V CA -0.630 61.575 62.300 -0.158 0.000 0.913 150 V CB 1.097 32.694 31.823 -0.377 0.000 1.005 150 V HN 0.758 nan 8.190 nan 0.000 0.428 151 T N 1.079 115.578 114.554 -0.092 0.000 2.788 151 T HA 0.726 5.077 4.350 0.001 0.000 0.296 151 T C -0.418 174.236 174.700 -0.077 0.000 1.009 151 T CA -0.553 61.509 62.100 -0.062 0.000 0.949 151 T CB 0.843 69.679 68.868 -0.053 0.000 0.946 151 T HN 0.832 nan 8.240 nan 0.000 0.453 152 V N 4.128 124.006 119.914 -0.060 0.000 2.539 152 V HA 0.784 4.905 4.120 0.001 0.000 0.292 152 V C 0.530 176.578 176.094 -0.078 0.000 1.045 152 V CA -0.535 61.700 62.300 -0.108 0.000 0.945 152 V CB 1.332 33.111 31.823 -0.073 0.000 0.993 152 V HN 1.213 nan 8.190 nan 0.000 0.464 153 S N 2.492 118.078 115.700 -0.191 0.000 2.685 153 S HA 0.807 5.278 4.470 0.001 0.000 0.282 153 S C -1.866 172.569 174.600 -0.274 0.000 1.159 153 S CA -0.879 57.280 58.200 -0.070 0.000 0.833 153 S CB 1.768 64.953 63.200 -0.025 0.000 1.151 153 S HN 0.513 nan 8.310 nan 0.000 0.485 154 W N 0.669 121.981 121.300 0.020 0.000 2.839 154 W HA 0.564 5.225 4.660 0.001 0.000 0.334 154 W C -0.305 176.242 176.519 0.047 0.000 1.064 154 W CA -0.317 57.052 57.345 0.041 0.000 1.236 154 W CB 1.003 30.489 29.460 0.043 0.000 1.405 154 W HN 0.828 nan 8.180 nan 0.000 0.478 155 N N 1.671 120.518 118.700 0.245 0.000 2.727 155 N HA -0.237 4.504 4.740 0.001 0.000 0.249 155 N C 0.182 175.747 175.510 0.093 0.000 1.048 155 N CA 1.691 54.836 53.050 0.159 0.000 0.714 155 N CB -1.702 36.898 38.487 0.187 0.000 0.959 155 N HN 0.545 nan 8.380 nan 0.000 0.544 156 S N -2.723 113.009 115.700 0.054 0.000 3.533 156 S HA -0.138 4.333 4.470 0.001 0.000 0.347 156 S C 1.358 175.983 174.600 0.043 0.000 1.101 156 S CA 1.845 60.062 58.200 0.028 0.000 1.009 156 S CB -1.561 61.649 63.200 0.016 0.000 0.916 156 S HN 1.627 nan 8.310 nan 0.000 0.496 157 G N -0.640 108.203 108.800 0.072 0.000 2.194 157 G HA2 -0.116 3.845 3.960 0.001 0.000 0.236 157 G HA3 -0.116 3.845 3.960 0.001 0.000 0.236 157 G C 0.845 175.788 174.900 0.073 0.000 0.987 157 G CA 0.853 45.995 45.100 0.070 0.000 0.635 157 G HN 1.653 nan 8.290 nan 0.000 0.520 158 A N -0.885 121.984 122.820 0.082 0.000 2.014 158 A HA 0.548 4.869 4.320 0.001 0.000 0.218 158 A C 1.196 178.833 177.584 0.087 0.000 1.163 158 A CA 1.747 53.828 52.037 0.073 0.000 0.652 158 A CB 0.050 19.092 19.000 0.069 0.000 0.808 158 A HN 1.333 nan 8.150 nan 0.000 0.449 159 L N 0.797 122.097 121.223 0.130 0.000 2.295 159 L HA 0.487 4.828 4.340 0.001 0.000 0.281 159 L C 0.793 177.720 176.870 0.094 0.000 1.018 159 L CA 0.801 55.710 54.840 0.114 0.000 0.841 159 L CB 1.341 43.503 42.059 0.172 0.000 1.218 159 L HN 0.281 nan 8.230 nan 0.000 0.424 160 T N -1.355 113.218 114.554 0.032 0.000 3.028 160 T HA 0.162 4.513 4.350 0.001 0.000 0.250 160 T C 0.592 175.262 174.700 -0.050 0.000 0.979 160 T CA 0.503 62.612 62.100 0.015 0.000 1.004 160 T CB -0.251 68.631 68.868 0.023 0.000 1.120 160 T HN 0.556 nan 8.240 nan 0.000 0.482 161 S N 1.223 116.885 115.700 -0.063 0.000 2.531 161 S HA 0.516 4.987 4.470 0.001 0.000 0.279 161 S C 1.540 176.038 174.600 -0.171 0.000 1.305 161 S CA 0.037 58.178 58.200 -0.099 0.000 1.058 161 S CB 0.368 63.526 63.200 -0.070 0.000 0.899 161 S HN 1.489 nan 8.310 nan 0.000 0.493 162 G N 1.340 110.002 108.800 -0.230 0.000 2.176 162 G HA2 -0.251 3.710 3.960 0.001 0.000 0.253 162 G HA3 -0.251 3.710 3.960 0.001 0.000 0.253 162 G C 0.055 174.675 174.900 -0.466 0.000 0.979 162 G CA -0.092 44.806 45.100 -0.336 0.000 0.641 162 G HN 1.042 nan 8.290 nan 0.000 0.530 163 V N 0.668 120.358 119.914 -0.373 0.000 2.614 163 V HA 0.474 4.595 4.120 0.001 0.000 0.291 163 V C 0.425 176.348 176.094 -0.285 0.000 1.049 163 V CA 0.086 62.195 62.300 -0.319 0.000 1.038 163 V CB 1.195 32.937 31.823 -0.135 0.000 0.980 163 V HN 0.413 nan 8.190 nan 0.000 0.481 164 H N 1.473 120.461 119.070 -0.136 0.000 3.092 164 H HA 0.311 4.868 4.556 0.001 0.000 0.308 164 H C -0.556 174.612 175.328 -0.266 0.000 1.047 164 H CA -0.540 55.351 56.048 -0.262 0.000 1.466 164 H CB 1.243 30.777 29.762 -0.380 0.000 1.597 164 H HN 0.642 nan 8.280 nan 0.000 0.512 165 T N 4.683 119.211 114.554 -0.043 0.000 2.762 165 T HA 0.169 4.520 4.350 0.001 0.000 0.303 165 T C 0.084 174.742 174.700 -0.069 0.000 0.977 165 T CA -0.466 61.661 62.100 0.045 0.000 0.961 165 T CB -0.184 68.750 68.868 0.109 0.000 0.944 165 T HN 0.205 nan 8.240 nan 0.000 0.481 166 F N 4.828 124.845 119.950 0.113 0.000 2.444 166 F HA 0.322 4.850 4.527 0.001 0.000 0.331 166 F C -1.255 174.598 175.800 0.089 0.000 1.167 166 F CA -2.135 55.912 58.000 0.080 0.000 1.262 166 F CB -0.000 39.045 39.000 0.076 0.000 1.196 166 F HN 0.329 nan 8.300 nan 0.000 0.583 167 P HA 0.200 nan 4.420 nan 0.000 0.275 167 P C -0.938 176.486 177.300 0.206 0.000 1.227 167 P CA -0.366 62.842 63.100 0.180 0.000 0.781 167 P CB 0.819 32.605 31.700 0.142 0.000 0.906 168 A N 3.086 126.018 122.820 0.188 0.000 2.507 168 A HA 0.307 4.627 4.320 0.001 0.000 0.235 168 A C 0.109 177.829 177.584 0.226 0.000 1.070 168 A CA -0.031 52.140 52.037 0.224 0.000 0.768 168 A CB -0.136 18.976 19.000 0.186 0.000 1.011 168 A HN 0.401 nan 8.150 nan 0.000 0.502 169 V N 2.617 122.664 119.914 0.223 0.000 2.555 169 V HA 0.354 4.475 4.120 0.001 0.000 0.302 169 V C -0.304 175.871 176.094 0.134 0.000 1.038 169 V CA -0.654 61.745 62.300 0.166 0.000 0.887 169 V CB 1.468 33.352 31.823 0.102 0.000 0.991 169 V HN 0.805 nan 8.190 nan 0.000 0.434 170 L N 4.713 125.975 121.223 0.065 0.000 2.278 170 L HA 0.401 4.742 4.340 0.001 0.000 0.287 170 L C 0.309 177.115 176.870 -0.106 0.000 1.072 170 L CA 0.641 55.396 54.840 -0.141 0.000 0.819 170 L CB 0.763 42.728 42.059 -0.158 0.000 1.176 170 L HN 0.720 nan 8.230 nan 0.000 0.435 171 Q N 1.833 121.551 119.800 -0.137 0.000 2.317 171 Q HA 0.188 4.529 4.340 0.001 0.000 0.229 171 Q C 1.301 177.246 176.000 -0.092 0.000 0.984 171 Q CA 0.323 56.077 55.803 -0.081 0.000 0.911 171 Q CB 1.062 29.763 28.738 -0.062 0.000 1.217 171 Q HN 0.834 nan 8.270 nan 0.000 0.501 172 S N -0.489 115.175 115.700 -0.060 0.000 2.440 172 S HA -0.191 4.280 4.470 0.001 0.000 0.238 172 S C 1.715 176.272 174.600 -0.072 0.000 1.010 172 S CA 1.385 59.551 58.200 -0.057 0.000 0.972 172 S CB -0.349 62.828 63.200 -0.038 0.000 0.774 172 S HN 0.673 nan 8.310 nan 0.000 0.501 173 S N 0.628 116.281 115.700 -0.079 0.000 2.515 173 S HA 0.357 4.828 4.470 0.001 0.000 0.231 173 S C 1.684 176.205 174.600 -0.132 0.000 0.987 173 S CA 0.556 58.704 58.200 -0.087 0.000 0.936 173 S CB -0.829 62.331 63.200 -0.066 0.000 0.766 173 S HN 1.543 nan 8.310 nan 0.000 0.528 174 G N 0.429 109.130 108.800 -0.165 0.000 2.141 174 G HA2 -0.193 3.768 3.960 0.001 0.000 0.242 174 G HA3 -0.193 3.768 3.960 0.001 0.000 0.242 174 G C -0.190 174.542 174.900 -0.280 0.000 0.982 174 G CA 0.236 45.198 45.100 -0.230 0.000 0.662 174 G HN 0.539 nan 8.290 nan 0.000 0.527 175 L N -0.233 120.849 121.223 -0.235 0.000 2.334 175 L HA 0.679 5.020 4.340 0.001 0.000 0.276 175 L C 0.438 177.116 176.870 -0.320 0.000 1.014 175 L CA -1.587 53.139 54.840 -0.191 0.000 0.815 175 L CB 1.159 43.172 42.059 -0.076 0.000 1.268 175 L HN 0.065 nan 8.230 nan 0.000 0.428 176 Y N 0.623 120.739 120.300 -0.307 0.000 2.298 176 Y HA 0.432 4.983 4.550 0.001 0.000 0.329 176 Y C 0.651 176.287 175.900 -0.439 0.000 1.293 176 Y CA 0.012 57.798 58.100 -0.524 0.000 1.388 176 Y CB 1.490 39.355 38.460 -0.991 0.000 1.309 176 Y HN 0.479 nan 8.280 nan 0.000 0.544 177 S N 2.344 118.072 115.700 0.048 0.000 2.605 177 S HA 0.642 5.113 4.470 0.001 0.000 0.279 177 S C -1.900 172.857 174.600 0.262 0.000 1.166 177 S CA -0.746 57.585 58.200 0.218 0.000 0.975 177 S CB -0.075 63.209 63.200 0.139 0.000 1.111 177 S HN 0.615 nan 8.310 nan 0.000 0.465 178 L N 2.014 123.437 121.223 0.333 0.000 2.341 178 L HA 1.052 5.393 4.340 0.001 0.000 0.254 178 L C -0.516 176.499 176.870 0.242 0.000 1.040 178 L CA -0.676 54.328 54.840 0.274 0.000 0.837 178 L CB 1.536 43.779 42.059 0.306 0.000 1.425 178 L HN 0.596 nan 8.230 nan 0.000 0.414 179 S N -0.614 115.241 115.700 0.259 0.000 2.536 179 S HA 0.842 5.313 4.470 0.001 0.000 0.287 179 S C -0.646 174.212 174.600 0.430 0.000 1.101 179 S CA -0.494 57.870 58.200 0.273 0.000 0.950 179 S CB 1.513 64.817 63.200 0.173 0.000 1.056 179 S HN 1.000 nan 8.310 nan 0.000 0.481 180 S N 1.180 117.119 115.700 0.398 0.000 2.482 180 S HA 0.791 5.262 4.470 0.001 0.000 0.303 180 S C -0.472 174.446 174.600 0.530 0.000 1.091 180 S CA -0.440 58.044 58.200 0.474 0.000 1.057 180 S CB 0.642 64.118 63.200 0.460 0.000 1.031 180 S HN 1.616 nan 8.310 nan 0.000 0.485 181 V N 2.099 122.246 119.914 0.388 0.000 3.102 181 V HA 0.985 5.106 4.120 0.001 0.000 0.312 181 V C -1.236 174.742 176.094 -0.194 0.000 1.135 181 V CA -0.699 61.697 62.300 0.159 0.000 1.022 181 V CB 1.719 33.686 31.823 0.240 0.000 1.056 181 V HN 0.637 nan 8.190 nan 0.000 0.436 182 V N 1.345 120.993 119.914 -0.444 0.000 2.777 182 V HA 0.628 4.749 4.120 0.001 0.000 0.306 182 V C -0.056 175.770 176.094 -0.448 0.000 1.112 182 V CA 0.106 62.044 62.300 -0.603 0.000 0.917 182 V CB 2.265 33.434 31.823 -1.090 0.000 1.018 182 V HN 1.243 nan 8.190 nan 0.000 0.426 183 T N 1.535 115.883 114.554 -0.344 0.000 2.799 183 T HA 0.837 5.187 4.350 0.001 0.000 0.286 183 T C -0.369 174.163 174.700 -0.279 0.000 0.973 183 T CA -0.608 61.339 62.100 -0.254 0.000 1.035 183 T CB 1.500 70.270 68.868 -0.163 0.000 0.932 183 T HN 1.120 nan 8.240 nan 0.000 0.469 184 V N -0.631 119.125 119.914 -0.264 0.000 3.130 184 V HA 0.783 4.903 4.120 0.001 0.000 0.310 184 V C -3.247 172.789 176.094 -0.096 0.000 1.158 184 V CA -3.432 58.738 62.300 -0.218 0.000 1.029 184 V CB 1.620 33.199 31.823 -0.406 0.000 1.057 184 V HN 0.584 nan 8.190 nan 0.000 0.436 185 P HA 0.204 nan 4.420 nan 0.000 0.270 185 P C 0.995 178.311 177.300 0.028 0.000 1.242 185 P CA 0.428 63.529 63.100 0.003 0.000 0.768 185 P CB 0.949 32.663 31.700 0.023 0.000 0.820 186 S N 1.574 117.282 115.700 0.013 0.000 2.440 186 S HA -0.151 4.320 4.470 0.001 0.000 0.238 186 S C 1.241 175.864 174.600 0.039 0.000 1.010 186 S CA 1.082 59.298 58.200 0.027 0.000 0.972 186 S CB -1.022 62.185 63.200 0.013 0.000 0.774 186 S HN 0.452 nan 8.310 nan 0.000 0.501 187 S N 1.396 117.114 115.700 0.031 0.000 3.227 187 S HA 0.434 4.905 4.470 0.001 0.000 0.249 187 S C 0.614 175.236 174.600 0.037 0.000 1.322 187 S CA -0.027 58.190 58.200 0.029 0.000 1.253 187 S CB -0.770 62.441 63.200 0.019 0.000 1.076 187 S HN 0.899 nan 8.310 nan 0.000 0.471 188 S N -1.106 114.627 115.700 0.056 0.000 2.725 188 S HA 0.074 4.545 4.470 0.001 0.000 0.196 188 S C -0.429 174.223 174.600 0.088 0.000 0.803 188 S CA -0.532 57.704 58.200 0.059 0.000 1.452 188 S CB -0.963 62.279 63.200 0.071 0.000 1.273 188 S HN 0.376 nan 8.310 nan 0.000 0.575 189 L N 2.855 124.141 121.223 0.105 0.000 2.387 189 L HA 0.777 5.118 4.340 0.001 0.000 0.267 189 L C 0.930 177.846 176.870 0.077 0.000 1.197 189 L CA 1.601 56.524 54.840 0.139 0.000 1.070 189 L CB -0.197 41.935 42.059 0.123 0.000 1.349 189 L HN 0.621 nan 8.230 nan 0.000 0.422 190 G N 0.900 109.725 108.800 0.041 0.000 4.203 190 G HA2 -0.198 3.762 3.960 0.001 0.000 0.197 190 G HA3 -0.198 3.762 3.960 0.001 0.000 0.197 190 G C 0.848 175.739 174.900 -0.014 0.000 1.112 190 G CA 0.283 45.395 45.100 0.018 0.000 0.856 190 G HN 0.430 nan 8.290 nan 0.000 0.317 191 T N -0.982 113.558 114.554 -0.023 0.000 3.067 191 T HA 0.314 4.665 4.350 0.001 0.000 0.261 191 T C 0.889 175.539 174.700 -0.082 0.000 1.110 191 T CA 1.472 63.549 62.100 -0.039 0.000 1.113 191 T CB 0.317 69.171 68.868 -0.025 0.000 0.917 191 T HN 0.313 nan 8.240 nan 0.000 0.499 192 K N 3.207 123.524 120.400 -0.138 0.000 2.235 192 K HA 0.432 4.753 4.320 0.001 0.000 0.266 192 K C -0.393 175.934 176.600 -0.454 0.000 0.980 192 K CA -0.507 55.606 56.287 -0.290 0.000 0.849 192 K CB 1.419 33.714 32.500 -0.341 0.000 1.098 192 K HN 0.262 nan 8.250 nan 0.000 0.445 193 T N 1.323 115.645 114.554 -0.387 0.000 2.845 193 T HA 0.435 4.785 4.350 0.001 0.000 0.288 193 T C -0.640 173.838 174.700 -0.369 0.000 0.980 193 T CA -0.436 61.495 62.100 -0.281 0.000 1.071 193 T CB 0.301 69.107 68.868 -0.103 0.000 0.941 193 T HN 0.319 nan 8.240 nan 0.000 0.487 194 Y N 1.170 121.541 120.300 0.118 0.000 2.331 194 Y HA 0.604 5.155 4.550 0.001 0.000 0.334 194 Y C 0.598 176.655 175.900 0.261 0.000 0.960 194 Y CA -0.892 57.331 58.100 0.205 0.000 1.130 194 Y CB 2.228 40.801 38.460 0.189 0.000 1.164 194 Y HN 0.901 nan 8.280 nan 0.000 0.458 195 T N 3.200 118.000 114.554 0.410 0.000 2.921 195 T HA 0.521 4.872 4.350 0.001 0.000 0.297 195 T C -0.828 173.826 174.700 -0.077 0.000 1.013 195 T CA -0.645 61.556 62.100 0.168 0.000 0.990 195 T CB 0.029 68.937 68.868 0.067 0.000 1.023 195 T HN 0.841 nan 8.240 nan 0.000 0.447 196 c N 4.319 122.614 118.600 -0.508 0.000 2.330 196 c HA 0.705 5.276 4.570 0.001 0.000 0.344 196 c C 0.149 173.932 174.090 -0.511 0.000 1.273 196 c CA -0.951 54.758 56.329 -1.035 0.000 1.879 196 c CB -1.172 40.426 42.510 -1.519 0.000 2.376 196 c HN 0.933 nan 8.230 nan 0.000 0.534 197 N N 2.584 121.029 118.700 -0.425 0.000 2.699 197 N HA 0.457 5.198 4.740 0.001 0.000 0.232 197 N C -0.766 174.611 175.510 -0.221 0.000 1.027 197 N CA -0.496 52.410 53.050 -0.241 0.000 0.920 197 N CB 1.306 39.702 38.487 -0.152 0.000 1.148 197 N HN 0.627 nan 8.380 nan 0.000 0.509 198 V N 1.175 120.964 119.914 -0.207 0.000 2.498 198 V HA 0.223 4.344 4.120 0.001 0.000 0.279 198 V C -0.047 175.971 176.094 -0.127 0.000 1.048 198 V CA -0.108 62.087 62.300 -0.174 0.000 0.967 198 V CB 1.237 32.950 31.823 -0.184 0.000 0.988 198 V HN 0.603 nan 8.190 nan 0.000 0.473 199 D N 2.173 122.508 120.400 -0.109 0.000 2.696 199 D HA 0.324 4.964 4.640 0.001 0.000 0.251 199 D C -0.993 175.273 176.300 -0.057 0.000 1.188 199 D CA -0.450 53.505 54.000 -0.075 0.000 0.876 199 D CB 1.186 41.942 40.800 -0.072 0.000 1.334 199 D HN 0.677 nan 8.370 nan 0.000 0.540 200 H N 3.247 122.236 119.070 -0.134 0.000 2.736 200 H HA 0.332 4.888 4.556 0.001 0.000 0.271 200 H C 0.812 176.097 175.328 -0.071 0.000 1.184 200 H CA -0.400 55.569 56.048 -0.131 0.000 1.378 200 H CB 0.743 30.413 29.762 -0.153 0.000 1.428 200 H HN 0.256 nan 8.280 nan 0.000 0.500 201 K N 3.199 123.444 120.400 -0.259 0.000 2.074 201 K HA -0.103 4.218 4.320 0.001 0.000 0.209 201 K C -0.891 175.603 176.600 -0.177 0.000 1.048 201 K CA 1.606 57.786 56.287 -0.178 0.000 0.926 201 K CB -0.657 31.755 32.500 -0.147 0.000 0.713 201 K HN 0.498 nan 8.250 nan 0.000 0.444 202 P HA -0.161 nan 4.420 nan 0.000 0.217 202 P C 1.029 178.358 177.300 0.049 0.000 1.148 202 P CA 1.531 64.543 63.100 -0.146 0.000 0.828 202 P CB 0.096 31.671 31.700 -0.207 0.000 0.783 203 S N -2.992 112.823 115.700 0.191 0.000 2.578 203 S HA 0.180 4.650 4.470 0.001 0.000 0.231 203 S C 0.787 175.455 174.600 0.114 0.000 0.994 203 S CA -0.043 58.281 58.200 0.207 0.000 0.956 203 S CB -1.115 62.259 63.200 0.289 0.000 0.870 203 S HN 0.010 nan 8.310 nan 0.000 0.494 204 N N 0.918 119.657 118.700 0.064 0.000 2.708 204 N HA -0.156 4.585 4.740 0.001 0.000 0.249 204 N C -0.912 174.615 175.510 0.028 0.000 1.097 204 N CA 1.246 54.312 53.050 0.026 0.000 0.710 204 N CB -1.760 36.737 38.487 0.017 0.000 1.032 204 N HN 0.530 nan 8.380 nan 0.000 0.551 205 T N 1.091 115.676 114.554 0.052 0.000 2.806 205 T HA 0.364 4.715 4.350 0.001 0.000 0.290 205 T C 0.021 174.718 174.700 -0.006 0.000 0.966 205 T CA -0.196 61.917 62.100 0.021 0.000 1.060 205 T CB 1.100 69.979 68.868 0.019 0.000 0.927 205 T HN 0.088 nan 8.240 nan 0.000 0.485 206 K N 2.736 123.119 120.400 -0.027 0.000 2.579 206 K HA 0.580 4.901 4.320 0.001 0.000 0.250 206 K C -1.367 175.198 176.600 -0.059 0.000 0.952 206 K CA -0.637 55.623 56.287 -0.045 0.000 0.857 206 K CB 1.967 34.444 32.500 -0.038 0.000 1.123 206 K HN 0.288 nan 8.250 nan 0.000 0.433 207 V N 2.403 122.267 119.914 -0.083 0.000 2.604 207 V HA 0.343 4.464 4.120 0.001 0.000 0.305 207 V C -0.689 175.338 176.094 -0.112 0.000 1.043 207 V CA -0.873 61.371 62.300 -0.094 0.000 0.888 207 V CB 2.022 33.776 31.823 -0.114 0.000 0.995 207 V HN 0.693 nan 8.190 nan 0.000 0.429 208 D N 3.509 123.853 120.400 -0.093 0.000 2.408 208 D HA 0.447 5.088 4.640 0.001 0.000 0.243 208 D C -0.690 175.561 176.300 -0.080 0.000 1.075 208 D CA -0.607 53.333 54.000 -0.099 0.000 0.832 208 D CB 2.763 43.523 40.800 -0.067 0.000 1.162 208 D HN 0.355 nan 8.370 nan 0.000 0.515 209 K N 2.017 122.358 120.400 -0.097 0.000 2.535 209 K HA 0.183 4.504 4.320 0.001 0.000 0.253 209 K C -0.597 176.002 176.600 -0.001 0.000 0.953 209 K CA -0.692 55.568 56.287 -0.045 0.000 0.863 209 K CB 1.209 33.679 32.500 -0.049 0.000 1.111 209 K HN 0.204 nan 8.250 nan 0.000 0.431 210 R N 3.830 124.351 120.500 0.035 0.000 2.370 210 R HA 0.213 4.554 4.340 0.001 0.000 0.309 210 R C -0.927 175.445 176.300 0.119 0.000 1.059 210 R CA -0.244 55.904 56.100 0.080 0.000 0.981 210 R CB 0.411 30.747 30.300 0.059 0.000 0.972 210 R HN 0.382 nan 8.270 nan 0.000 0.437 211 V N 5.129 125.158 119.914 0.193 0.000 2.427 211 V HA 0.114 4.234 4.120 0.001 0.000 0.286 211 V C 0.763 176.975 176.094 0.197 0.000 1.034 211 V CA -0.602 61.826 62.300 0.215 0.000 0.893 211 V CB 1.183 33.193 31.823 0.313 0.000 0.982 211 V HN 0.967 nan 8.190 nan 0.000 0.452 212 E N 0.000 120.288 120.200 0.146 0.000 2.725 212 E HA 0.000 4.351 4.350 0.001 0.000 0.291 212 E CA 0.000 56.471 56.400 0.119 0.000 0.976 212 E CB 0.000 29.762 29.700 0.104 0.000 0.812 212 E HN 0.000 nan 8.360 nan 0.000 0.440