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 2x83_1_D DATA FIRST_RESID 2 DATA SEQUENCE VNPTVFFDIA VDGEPLGRVS FELFADKVPK TAENFRALST GEKGFGYKGS DATA SEQUENCE CFHRIIPGFM CQGGDFTHHN GTGGKSIYGE KFEDENFILK HTGPGILSMA DATA SEQUENCE NAGPNTNGSQ FFICTAKTEW LDGKHVVFGK VKEGMNIVEA MKRFGSRNGK DATA SEQUENCE TSKKITIADC GQL 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.117 176.094 0.038 0.000 1.182 2 V CA 0.000 62.319 62.300 0.032 0.000 1.235 2 V CB 0.000 31.845 31.823 0.036 0.000 1.184 3 N N 2.624 121.351 118.700 0.046 0.000 2.524 3 N HA 0.559 5.299 4.740 0.000 0.000 0.283 3 N C -2.675 172.852 175.510 0.028 0.000 1.142 3 N CA -1.286 51.792 53.050 0.046 0.000 0.984 3 N CB 1.416 39.941 38.487 0.064 0.000 1.155 3 N HN 0.515 nan 8.380 nan 0.000 0.467 4 P HA 0.078 nan 4.420 nan 0.000 0.267 4 P C -0.633 176.685 177.300 0.030 0.000 1.200 4 P CA 0.119 63.240 63.100 0.035 0.000 0.772 4 P CB 0.474 32.203 31.700 0.048 0.000 0.855 5 T N 1.212 115.796 114.554 0.050 0.000 2.824 5 T HA 0.488 4.838 4.350 0.000 0.000 0.282 5 T C -0.149 174.623 174.700 0.119 0.000 0.993 5 T CA -0.501 61.636 62.100 0.062 0.000 0.967 5 T CB 1.263 70.158 68.868 0.046 0.000 0.960 5 T HN 0.364 nan 8.240 nan 0.000 0.441 6 V N 1.105 121.117 119.914 0.164 0.000 2.864 6 V HA 0.970 5.090 4.120 0.000 0.000 0.314 6 V C -0.953 175.280 176.094 0.231 0.000 1.073 6 V CA -1.411 61.000 62.300 0.185 0.000 0.956 6 V CB 1.466 33.395 31.823 0.177 0.000 1.023 6 V HN 0.804 nan 8.190 nan 0.000 0.435 7 F N 1.229 121.249 119.950 0.117 0.000 2.561 7 F HA 0.951 5.478 4.527 0.000 0.000 0.321 7 F C -1.563 174.435 175.800 0.330 0.000 1.065 7 F CA -1.477 56.580 58.000 0.095 0.000 0.934 7 F CB 1.739 40.780 39.000 0.067 0.000 1.215 7 F HN 0.409 nan 8.300 nan 0.000 0.471 8 F N 1.160 121.292 119.950 0.303 0.000 2.507 8 F HA 0.368 4.895 4.527 -0.000 0.000 0.325 8 F C -0.619 175.374 175.800 0.321 0.000 1.116 8 F CA -1.649 56.499 58.000 0.246 0.000 0.930 8 F CB 1.668 40.873 39.000 0.341 0.000 1.146 8 F HN 0.451 nan 8.300 nan 0.000 0.447 9 D N 4.047 124.737 120.400 0.483 0.000 2.396 9 D HA 0.260 4.900 4.640 0.000 0.000 0.225 9 D C 0.208 176.649 176.300 0.235 0.000 1.121 9 D CA -0.100 54.090 54.000 0.316 0.000 0.853 9 D CB 1.233 42.192 40.800 0.265 0.000 1.043 9 D HN 0.098 nan 8.370 nan 0.000 0.500 10 I N 1.861 122.557 120.570 0.210 0.000 2.441 10 I HA 0.356 4.526 4.170 0.000 0.000 0.287 10 I C 0.740 176.907 176.117 0.083 0.000 1.049 10 I CA -0.588 60.805 61.300 0.156 0.000 1.381 10 I CB 0.500 38.576 38.000 0.126 0.000 1.409 10 I HN 0.239 nan 8.210 nan 0.000 0.523 11 A N 6.558 129.412 122.820 0.057 0.000 2.413 11 A HA 0.809 5.129 4.320 0.000 0.000 0.307 11 A C -0.948 176.604 177.584 -0.054 0.000 1.087 11 A CA -0.521 51.521 52.037 0.009 0.000 0.750 11 A CB 1.797 20.808 19.000 0.018 0.000 1.296 11 A HN 0.385 nan 8.150 nan 0.000 0.423 12 V N 1.988 121.838 119.914 -0.107 0.000 2.407 12 V HA 0.381 4.501 4.120 0.000 0.000 0.291 12 V C -0.469 175.534 176.094 -0.152 0.000 1.018 12 V CA -0.319 61.843 62.300 -0.230 0.000 0.842 12 V CB 1.026 32.612 31.823 -0.395 0.000 0.996 12 V HN 0.986 nan 8.190 nan 0.000 0.426 13 D N 4.281 124.602 120.400 -0.133 0.000 2.751 13 D HA -0.205 4.435 4.640 0.000 0.000 0.233 13 D C 1.407 177.682 176.300 -0.042 0.000 1.149 13 D CA 1.995 55.951 54.000 -0.074 0.000 0.682 13 D CB -1.003 39.757 40.800 -0.067 0.000 1.068 13 D HN 1.421 nan 8.370 nan 0.000 0.429 14 G N -0.854 107.925 108.800 -0.035 0.000 2.234 14 G HA2 -0.335 3.625 3.960 0.000 0.000 0.260 14 G HA3 -0.335 3.625 3.960 0.000 0.000 0.260 14 G C 0.189 175.083 174.900 -0.010 0.000 0.987 14 G CA 0.627 45.718 45.100 -0.016 0.000 0.625 14 G HN 0.574 nan 8.290 nan 0.000 0.532 15 E N 1.077 121.266 120.200 -0.018 0.000 2.314 15 E HA 0.504 4.854 4.350 0.000 0.000 0.262 15 E C -2.796 173.804 176.600 0.000 0.000 1.093 15 E CA -2.166 54.230 56.400 -0.006 0.000 0.908 15 E CB 0.910 30.607 29.700 -0.006 0.000 1.091 15 E HN 0.181 nan 8.360 nan 0.000 0.425 16 P HA 0.069 nan 4.420 nan 0.000 0.278 16 P C -0.366 176.948 177.300 0.024 0.000 1.238 16 P CA -0.249 62.864 63.100 0.023 0.000 0.794 16 P CB 0.818 32.535 31.700 0.028 0.000 0.955 17 L N 1.693 122.936 121.223 0.032 0.000 2.588 17 L HA 0.633 4.973 4.340 0.000 0.000 0.194 17 L C 0.750 177.646 176.870 0.043 0.000 1.070 17 L CA 1.403 56.267 54.840 0.040 0.000 0.852 17 L CB -0.254 41.828 42.059 0.038 0.000 1.199 17 L HN 0.646 nan 8.230 nan 0.000 0.486 18 G N -0.570 108.261 108.800 0.051 0.000 2.327 18 G HA2 0.220 4.180 3.960 0.000 0.000 0.291 18 G HA3 0.220 4.180 3.960 0.000 0.000 0.291 18 G C -1.623 173.320 174.900 0.072 0.000 1.290 18 G CA -0.704 44.424 45.100 0.047 0.000 0.857 18 G HN 0.170 nan 8.290 nan 0.000 0.520 19 R N -0.355 120.175 120.500 0.051 0.000 2.346 19 R HA 0.695 5.035 4.340 0.000 0.000 0.311 19 R C -0.857 175.455 176.300 0.021 0.000 0.983 19 R CA -0.463 55.683 56.100 0.077 0.000 0.880 19 R CB 1.537 31.855 30.300 0.030 0.000 1.100 19 R HN 0.418 nan 8.270 nan 0.000 0.453 20 V N 3.441 123.368 119.914 0.023 0.000 2.555 20 V HA 0.445 4.565 4.120 0.000 0.000 0.302 20 V C -0.321 175.561 176.094 -0.354 0.000 1.038 20 V CA -0.705 61.479 62.300 -0.194 0.000 0.887 20 V CB 1.746 33.421 31.823 -0.246 0.000 0.991 20 V HN 0.977 nan 8.190 nan 0.000 0.434 21 S N 3.414 118.819 115.700 -0.491 0.000 2.568 21 S HA 0.878 5.348 4.470 0.000 0.000 0.302 21 S C -1.225 172.936 174.600 -0.732 0.000 1.082 21 S CA -0.568 57.365 58.200 -0.445 0.000 1.009 21 S CB 1.616 64.724 63.200 -0.153 0.000 1.069 21 S HN 0.346 nan 8.310 nan 0.000 0.500 22 F N 0.482 120.340 119.950 -0.153 0.000 2.547 22 F HA 0.501 5.029 4.527 0.000 0.000 0.316 22 F C 0.250 175.915 175.800 -0.225 0.000 1.121 22 F CA -0.769 57.085 58.000 -0.244 0.000 0.911 22 F CB 1.871 40.660 39.000 -0.352 0.000 1.179 22 F HN 0.769 nan 8.300 nan 0.000 0.443 23 E N 3.764 123.883 120.200 -0.136 0.000 2.283 23 E HA 0.490 4.840 4.350 0.000 0.000 0.278 23 E C -1.427 174.871 176.600 -0.504 0.000 1.027 23 E CA -0.422 55.830 56.400 -0.246 0.000 0.843 23 E CB 0.871 30.421 29.700 -0.251 0.000 1.062 23 E HN 0.625 nan 8.360 nan 0.000 0.401 24 L N 5.006 126.015 121.223 -0.358 0.000 2.305 24 L HA 0.318 4.658 4.340 0.000 0.000 0.284 24 L C -0.565 176.149 176.870 -0.261 0.000 1.013 24 L CA -0.934 53.704 54.840 -0.336 0.000 0.819 24 L CB 0.864 42.903 42.059 -0.032 0.000 1.227 24 L HN 0.650 nan 8.230 nan 0.000 0.417 25 F N 2.328 122.285 119.950 0.012 0.000 2.651 25 F HA 0.135 4.662 4.527 -0.000 0.000 0.369 25 F C 1.567 177.390 175.800 0.038 0.000 1.187 25 F CA -0.354 57.653 58.000 0.011 0.000 1.335 25 F CB -0.525 38.464 39.000 -0.018 0.000 1.707 25 F HN 0.596 nan 8.300 nan 0.000 0.637 26 A N 0.498 123.414 122.820 0.161 0.000 2.125 26 A HA -0.192 4.128 4.320 0.000 0.000 0.219 26 A C 2.203 179.849 177.584 0.104 0.000 1.156 26 A CA 1.582 53.688 52.037 0.115 0.000 0.671 26 A CB -0.520 18.527 19.000 0.078 0.000 0.794 26 A HN 0.571 nan 8.150 nan 0.000 0.459 27 D N -0.710 119.765 120.400 0.125 0.000 2.269 27 D HA -0.126 4.514 4.640 0.000 0.000 0.208 27 D C 1.290 177.627 176.300 0.060 0.000 0.963 27 D CA 0.975 55.024 54.000 0.080 0.000 0.864 27 D CB -0.082 40.762 40.800 0.073 0.000 0.936 27 D HN 0.287 nan 8.370 nan 0.000 0.505 28 K N 0.195 120.646 120.400 0.085 0.000 2.367 28 K HA 0.139 4.459 4.320 0.000 0.000 0.198 28 K C 0.852 177.487 176.600 0.058 0.000 1.132 28 K CA 0.473 56.790 56.287 0.050 0.000 0.941 28 K CB 1.540 34.053 32.500 0.023 0.000 1.052 28 K HN 0.217 nan 8.250 nan 0.000 0.507 29 V N 0.211 120.183 119.914 0.097 0.000 2.462 29 V HA 0.287 4.407 4.120 0.000 0.000 0.257 29 V C -2.281 173.863 176.094 0.083 0.000 0.944 29 V CA -1.436 60.915 62.300 0.084 0.000 0.903 29 V CB 1.345 33.239 31.823 0.118 0.000 1.128 29 V HN -0.164 nan 8.190 nan 0.000 0.486 30 P HA -0.150 nan 4.420 nan 0.000 0.216 30 P C 1.522 178.843 177.300 0.034 0.000 1.153 30 P CA 1.484 64.612 63.100 0.046 0.000 0.848 30 P CB 0.602 32.318 31.700 0.027 0.000 0.787 31 K N -0.401 120.003 120.400 0.007 0.000 2.025 31 K HA -0.083 4.237 4.320 0.000 0.000 0.207 31 K C 2.000 178.605 176.600 0.008 0.000 1.049 31 K CA 1.898 58.165 56.287 -0.033 0.000 0.933 31 K CB -0.486 31.928 32.500 -0.143 0.000 0.714 31 K HN 0.011 nan 8.250 nan 0.000 0.438 32 T N 0.603 115.200 114.554 0.071 0.000 2.777 32 T HA -0.101 4.249 4.350 0.000 0.000 0.266 32 T C 1.878 176.524 174.700 -0.090 0.000 1.040 32 T CA 1.222 63.361 62.100 0.065 0.000 1.141 32 T CB -0.294 68.604 68.868 0.051 0.000 0.868 32 T HN 0.375 nan 8.240 nan 0.000 0.444 33 A N 1.553 124.390 122.820 0.027 0.000 1.902 33 A HA -0.113 4.207 4.320 0.000 0.000 0.217 33 A C 2.240 179.880 177.584 0.093 0.000 1.181 33 A CA 1.918 54.020 52.037 0.109 0.000 0.623 33 A CB -0.571 18.508 19.000 0.132 0.000 0.818 33 A HN 0.457 nan 8.150 nan 0.000 0.443 34 E N 0.654 120.884 120.200 0.049 0.000 2.106 34 E HA -0.193 4.157 4.350 0.000 0.000 0.192 34 E C 1.788 178.355 176.600 -0.055 0.000 0.984 34 E CA 1.609 58.017 56.400 0.015 0.000 0.806 34 E CB -0.451 29.264 29.700 0.025 0.000 0.750 34 E HN 0.618 nan 8.360 nan 0.000 0.458 35 N N -0.634 118.016 118.700 -0.085 0.000 2.043 35 N HA -0.204 4.536 4.740 0.000 0.000 0.193 35 N C 1.668 177.146 175.510 -0.054 0.000 1.037 35 N CA 1.749 54.687 53.050 -0.187 0.000 0.851 35 N CB -0.604 37.780 38.487 -0.172 0.000 1.027 35 N HN 0.278 nan 8.380 nan 0.000 0.422 36 F N 1.298 121.192 119.950 -0.093 0.000 2.134 36 F HA -0.068 4.459 4.527 -0.000 0.000 0.299 36 F C 2.618 178.436 175.800 0.030 0.000 1.097 36 F CA 1.412 59.434 58.000 0.038 0.000 1.264 36 F CB -0.326 38.714 39.000 0.068 0.000 1.001 36 F HN 0.029 nan 8.300 nan 0.000 0.479 37 R N 0.474 121.046 120.500 0.120 0.000 2.080 37 R HA -0.200 4.140 4.340 0.000 0.000 0.236 37 R C 2.342 178.555 176.300 -0.146 0.000 1.137 37 R CA 1.595 57.699 56.100 0.007 0.000 0.943 37 R CB -0.817 29.510 30.300 0.045 0.000 0.846 37 R HN 0.387 nan 8.270 nan 0.000 0.431 38 A N 1.024 123.732 122.820 -0.187 0.000 1.933 38 A HA -0.102 4.218 4.320 0.000 0.000 0.218 38 A C 2.231 179.572 177.584 -0.405 0.000 1.175 38 A CA 1.163 53.034 52.037 -0.275 0.000 0.628 38 A CB -0.463 18.358 19.000 -0.298 0.000 0.814 38 A HN 0.367 nan 8.150 nan 0.000 0.444 39 L N -0.411 120.517 121.223 -0.493 0.000 2.275 39 L HA -0.090 4.250 4.340 0.000 0.000 0.215 39 L C 2.515 178.967 176.870 -0.697 0.000 1.119 39 L CA 1.050 55.434 54.840 -0.760 0.000 0.790 39 L CB -0.217 41.189 42.059 -1.088 0.000 0.919 39 L HN 0.290 nan 8.230 nan 0.000 0.443 40 S N -0.949 114.486 115.700 -0.442 0.000 2.425 40 S HA -0.106 4.364 4.470 0.000 0.000 0.225 40 S C 2.078 176.539 174.600 -0.231 0.000 1.024 40 S CA 1.466 59.535 58.200 -0.218 0.000 0.951 40 S CB -0.110 62.987 63.200 -0.172 0.000 0.796 40 S HN 0.610 nan 8.310 nan 0.000 0.498 41 T N -1.138 113.272 114.554 -0.240 0.000 3.043 41 T HA 0.262 4.612 4.350 0.000 0.000 0.263 41 T C 1.698 176.266 174.700 -0.220 0.000 1.094 41 T CA 1.017 63.000 62.100 -0.194 0.000 1.127 41 T CB -0.399 68.378 68.868 -0.152 0.000 0.905 41 T HN 0.511 nan 8.240 nan 0.000 0.490 42 G N 2.457 111.072 108.800 -0.309 0.000 2.175 42 G HA2 -0.392 3.568 3.960 0.000 0.000 0.265 42 G HA3 -0.392 3.568 3.960 0.000 0.000 0.265 42 G C 0.727 175.432 174.900 -0.325 0.000 0.979 42 G CA 0.761 45.658 45.100 -0.338 0.000 0.663 42 G HN 0.820 nan 8.290 nan 0.000 0.533 43 E N -0.143 119.882 120.200 -0.293 0.000 2.331 43 E HA -0.147 4.203 4.350 0.000 0.000 0.199 43 E C 1.694 178.111 176.600 -0.306 0.000 1.008 43 E CA 1.140 57.392 56.400 -0.247 0.000 0.843 43 E CB -0.137 29.446 29.700 -0.196 0.000 0.761 43 E HN 0.374 nan 8.360 nan 0.000 0.507 44 K N -0.075 120.029 120.400 -0.493 0.000 2.444 44 K HA 0.097 4.417 4.320 0.000 0.000 0.193 44 K C 1.304 177.587 176.600 -0.529 0.000 1.024 44 K CA 0.725 56.650 56.287 -0.604 0.000 1.077 44 K CB 0.771 32.656 32.500 -1.026 0.000 0.833 44 K HN 0.398 nan 8.250 nan 0.000 0.517 45 G N 1.614 110.170 108.800 -0.406 0.000 2.175 45 G HA2 -0.255 3.705 3.960 0.000 0.000 0.244 45 G HA3 -0.255 3.705 3.960 0.000 0.000 0.244 45 G C 0.003 174.852 174.900 -0.084 0.000 0.982 45 G CA 0.352 45.349 45.100 -0.173 0.000 0.641 45 G HN 0.346 nan 8.290 nan 0.000 0.527 46 F N -2.507 117.307 119.950 -0.226 0.000 2.713 46 F HA 0.851 5.378 4.527 0.000 0.000 0.311 46 F C 0.444 175.868 175.800 -0.626 0.000 1.141 46 F CA -0.595 57.197 58.000 -0.348 0.000 0.939 46 F CB 0.997 39.853 39.000 -0.241 0.000 1.325 46 F HN 1.276 nan 8.300 nan 0.000 0.453 47 G N 0.137 108.457 108.800 -0.800 0.000 2.373 47 G HA2 0.102 4.062 3.960 0.000 0.000 0.250 47 G HA3 0.102 4.062 3.960 0.000 0.000 0.250 47 G C -1.269 173.146 174.900 -0.808 0.000 1.304 47 G CA -0.399 44.032 45.100 -1.115 0.000 0.948 47 G HN 0.659 nan 8.290 nan 0.000 0.474 48 Y N 0.894 120.950 120.300 -0.407 0.000 2.519 48 Y HA 0.274 4.824 4.550 -0.000 0.000 0.287 48 Y C 1.917 177.694 175.900 -0.205 0.000 1.128 48 Y CA 0.646 58.606 58.100 -0.233 0.000 1.282 48 Y CB 0.016 38.303 38.460 -0.288 0.000 1.027 48 Y HN 0.382 nan 8.280 nan 0.000 0.551 49 K N 0.439 120.797 120.400 -0.070 0.000 2.472 49 K HA 0.203 4.523 4.320 0.000 0.000 0.280 49 K C 1.154 177.754 176.600 -0.001 0.000 1.028 49 K CA 1.098 57.353 56.287 -0.053 0.000 1.045 49 K CB -0.207 32.251 32.500 -0.070 0.000 0.902 49 K HN 0.511 nan 8.250 nan 0.000 0.478 50 G N 2.311 111.120 108.800 0.014 0.000 2.195 50 G HA2 -0.311 3.649 3.960 0.000 0.000 0.246 50 G HA3 -0.311 3.649 3.960 0.000 0.000 0.246 50 G C 0.061 175.004 174.900 0.071 0.000 0.984 50 G CA 0.357 45.480 45.100 0.037 0.000 0.633 50 G HN 0.847 nan 8.290 nan 0.000 0.525 51 S N -0.396 115.371 115.700 0.112 0.000 2.645 51 S HA 0.704 5.174 4.470 0.000 0.000 0.266 51 S C 0.742 175.408 174.600 0.110 0.000 1.258 51 S CA 0.080 58.396 58.200 0.193 0.000 0.990 51 S CB 1.775 65.137 63.200 0.270 0.000 0.967 51 S HN 1.831 nan 8.310 nan 0.000 0.556 52 C N -0.549 118.838 119.300 0.144 0.000 2.719 52 C HA 0.820 5.280 4.460 0.000 0.000 0.327 52 C C -0.639 174.389 174.990 0.064 0.000 1.238 52 C CA -1.329 57.774 59.018 0.142 0.000 1.727 52 C CB -0.301 27.532 27.740 0.154 0.000 2.256 52 C HN 0.727 nan 8.230 nan 0.000 0.489 53 F N 2.717 122.717 119.950 0.084 0.000 2.405 53 F HA 0.295 4.822 4.527 0.000 0.000 0.358 53 F C 2.009 177.829 175.800 0.034 0.000 1.151 53 F CA -0.007 58.015 58.000 0.037 0.000 1.161 53 F CB 0.196 39.223 39.000 0.045 0.000 1.245 53 F HN 0.801 nan 8.300 nan 0.000 0.545 54 H N 2.194 121.330 119.070 0.111 0.000 2.544 54 H HA 0.187 4.743 4.556 -0.000 0.000 0.269 54 H C 0.368 175.760 175.328 0.105 0.000 0.970 54 H CA 0.096 56.202 56.048 0.097 0.000 1.219 54 H CB 0.405 30.203 29.762 0.060 0.000 1.421 54 H HN 0.464 nan 8.280 nan 0.000 0.555 55 R N 1.016 121.304 120.500 -0.353 0.000 2.500 55 R HA 0.474 4.814 4.340 0.000 0.000 0.299 55 R C -1.707 174.575 176.300 -0.029 0.000 1.038 55 R CA -0.447 55.548 56.100 -0.176 0.000 0.903 55 R CB 1.178 31.298 30.300 -0.300 0.000 1.177 55 R HN 0.111 nan 8.270 nan 0.000 0.455 56 I N 6.833 127.437 120.570 0.056 0.000 2.439 56 I HA 0.350 4.520 4.170 0.000 0.000 0.283 56 I C -0.396 175.779 176.117 0.096 0.000 1.023 56 I CA -0.740 60.613 61.300 0.088 0.000 1.100 56 I CB 2.025 40.093 38.000 0.113 0.000 1.238 56 I HN 0.540 nan 8.210 nan 0.000 0.445 57 I N 8.600 129.240 120.570 0.117 0.000 2.388 57 I HA 0.250 4.420 4.170 0.000 0.000 0.281 57 I C -1.633 174.579 176.117 0.159 0.000 1.046 57 I CA -1.671 59.725 61.300 0.160 0.000 1.187 57 I CB 1.333 39.499 38.000 0.276 0.000 1.351 57 I HN 0.277 nan 8.210 nan 0.000 0.472 58 P HA -0.218 nan 4.420 nan 0.000 0.218 58 P C 1.440 178.806 177.300 0.110 0.000 1.165 58 P CA 1.452 64.604 63.100 0.086 0.000 0.922 58 P CB 0.181 31.913 31.700 0.053 0.000 0.794 59 G N -3.910 104.971 108.800 0.134 0.000 3.262 59 G HA2 -0.005 3.955 3.960 0.000 0.000 0.228 59 G HA3 -0.005 3.955 3.960 0.000 0.000 0.228 59 G C 0.606 175.671 174.900 0.274 0.000 1.197 59 G CA -0.040 45.155 45.100 0.159 0.000 0.819 59 G HN 0.188 nan 8.290 nan 0.000 0.531 60 F N 0.302 120.298 119.950 0.077 0.000 2.017 60 F HA 0.581 5.108 4.527 -0.000 0.000 0.245 60 F C -0.039 175.811 175.800 0.083 0.000 1.060 60 F CA 0.230 58.284 58.000 0.090 0.000 1.231 60 F CB 0.562 39.610 39.000 0.079 0.000 1.527 60 F HN 0.102 nan 8.300 nan 0.000 0.636 61 M N -0.313 119.193 119.600 -0.157 0.000 2.790 61 M HA 0.489 4.969 4.480 0.000 0.000 0.272 61 M C -1.977 174.314 176.300 -0.016 0.000 1.168 61 M CA -1.096 54.094 55.300 -0.182 0.000 0.829 61 M CB 1.654 33.976 32.600 -0.464 0.000 1.675 61 M HN -0.084 nan 8.290 nan 0.000 0.505 62 C N 1.297 120.656 119.300 0.097 0.000 2.322 62 C HA 0.835 5.295 4.460 0.000 0.000 0.324 62 C C -0.591 174.592 174.990 0.323 0.000 1.284 62 C CA -0.319 58.817 59.018 0.197 0.000 1.606 62 C CB 1.063 28.903 27.740 0.166 0.000 2.251 62 C HN 0.866 nan 8.230 nan 0.000 0.502 63 Q N 1.695 121.612 119.800 0.196 0.000 2.353 63 Q HA 0.688 5.028 4.340 0.000 0.000 0.268 63 Q C -0.235 175.541 176.000 -0.373 0.000 1.045 63 Q CA -0.101 55.660 55.803 -0.071 0.000 0.811 63 Q CB 1.997 30.625 28.738 -0.183 0.000 1.305 63 Q HN 0.992 nan 8.270 nan 0.000 0.447 64 G N -0.016 108.261 108.800 -0.872 0.000 2.911 64 G HA2 0.600 4.560 3.960 0.000 0.000 0.299 64 G HA3 0.600 4.560 3.960 0.000 0.000 0.299 64 G C 0.154 174.493 174.900 -0.935 0.000 1.283 64 G CA -0.196 44.275 45.100 -1.049 0.000 0.805 64 G HN 1.155 nan 8.290 nan 0.000 0.548 65 G N -0.737 107.740 108.800 -0.537 0.000 2.176 65 G HA2 -0.212 3.748 3.960 0.000 0.000 0.232 65 G HA3 -0.212 3.748 3.960 0.000 0.000 0.232 65 G C 0.203 175.215 174.900 0.186 0.000 0.986 65 G CA 0.701 45.820 45.100 0.031 0.000 0.643 65 G HN 0.926 nan 8.290 nan 0.000 0.522 66 D N 1.008 121.394 120.400 -0.024 0.000 2.517 66 D HA 0.406 5.046 4.640 0.000 0.000 0.220 66 D C 1.560 177.739 176.300 -0.202 0.000 1.158 66 D CA -0.854 53.024 54.000 -0.204 0.000 0.992 66 D CB -0.855 39.739 40.800 -0.343 0.000 1.058 66 D HN 0.379 nan 8.370 nan 0.000 0.516 67 F N 0.634 120.553 119.950 -0.053 0.000 2.811 67 F HA 0.098 4.625 4.527 0.000 0.000 0.301 67 F C 1.751 177.423 175.800 -0.214 0.000 1.151 67 F CA 0.509 58.482 58.000 -0.046 0.000 1.412 67 F CB -0.646 38.412 39.000 0.096 0.000 1.113 67 F HN 0.137 nan 8.300 nan 0.000 0.579 68 T N -3.422 110.841 114.554 -0.486 0.000 3.021 68 T HA 0.096 4.446 4.350 0.000 0.000 0.245 68 T C 1.414 175.997 174.700 -0.194 0.000 1.028 68 T CA 1.067 63.016 62.100 -0.252 0.000 1.139 68 T CB -0.657 68.069 68.868 -0.236 0.000 0.884 68 T HN 0.555 nan 8.240 nan 0.000 0.457 69 H N -0.088 118.637 119.070 -0.575 0.000 3.170 69 H HA 0.222 4.778 4.556 0.000 0.000 0.264 69 H C -0.031 175.095 175.328 -0.338 0.000 1.113 69 H CA -0.118 55.701 56.048 -0.381 0.000 1.194 69 H CB 0.470 30.088 29.762 -0.240 0.000 1.553 69 H HN 0.387 nan 8.280 nan 0.000 0.538 70 H N 0.944 119.997 119.070 -0.028 0.000 2.921 70 H HA -0.141 4.415 4.556 0.000 0.000 0.281 70 H C 0.168 175.403 175.328 -0.155 0.000 1.165 70 H CA 1.247 57.255 56.048 -0.066 0.000 1.151 70 H CB -1.894 27.870 29.762 0.004 0.000 1.311 70 H HN 0.672 nan 8.280 nan 0.000 0.361 71 N N -2.100 116.425 118.700 -0.292 0.000 2.039 71 N HA 0.237 4.977 4.740 0.000 0.000 0.228 71 N C 1.378 176.583 175.510 -0.509 0.000 1.369 71 N CA 0.827 53.693 53.050 -0.306 0.000 0.806 71 N CB 0.630 39.093 38.487 -0.040 0.000 1.190 71 N HN 0.367 nan 8.380 nan 0.000 0.506 72 G N 0.011 108.345 108.800 -0.777 0.000 2.238 72 G HA2 -0.327 3.633 3.960 0.000 0.000 0.217 72 G HA3 -0.327 3.633 3.960 0.000 0.000 0.217 72 G C 0.987 175.784 174.900 -0.172 0.000 0.996 72 G CA 0.720 45.615 45.100 -0.342 0.000 0.632 72 G HN 0.742 nan 8.290 nan 0.000 0.503 73 T N -1.147 113.295 114.554 -0.187 0.000 3.081 73 T HA 0.540 4.890 4.350 0.000 0.000 0.255 73 T C 1.448 175.937 174.700 -0.351 0.000 1.113 73 T CA 1.430 63.423 62.100 -0.179 0.000 1.082 73 T CB 0.676 69.497 68.868 -0.079 0.000 0.939 73 T HN 1.393 nan 8.240 nan 0.000 0.506 74 G N -0.277 108.258 108.800 -0.442 0.000 3.122 74 G HA2 0.647 4.607 3.960 0.000 0.000 0.180 74 G HA3 0.647 4.607 3.960 0.000 0.000 0.180 74 G C 0.157 174.791 174.900 -0.443 0.000 1.279 74 G CA -0.491 44.242 45.100 -0.612 0.000 0.987 74 G HN 1.117 nan 8.290 nan 0.000 0.589 75 G N -1.137 107.327 108.800 -0.560 0.000 2.663 75 G HA2 0.454 4.414 3.960 0.000 0.000 0.686 75 G HA3 0.454 4.414 3.960 0.000 0.000 0.686 75 G C -0.632 174.002 174.900 -0.442 0.000 1.246 75 G CA 0.126 44.850 45.100 -0.627 0.000 0.795 75 G HN 1.411 nan 8.290 nan 0.000 0.627 76 K N -1.338 118.837 120.400 -0.375 0.000 2.575 76 K HA 0.811 5.131 4.320 0.000 0.000 0.279 76 K C 0.138 176.816 176.600 0.129 0.000 0.969 76 K CA -0.333 55.894 56.287 -0.100 0.000 0.868 76 K CB 1.435 33.837 32.500 -0.163 0.000 1.457 76 K HN 1.603 nan 8.250 nan 0.000 0.426 77 S N 0.197 116.003 115.700 0.177 0.000 2.713 77 S HA 0.313 4.783 4.470 0.000 0.000 0.277 77 S C 1.349 176.000 174.600 0.085 0.000 1.168 77 S CA -0.647 57.678 58.200 0.209 0.000 0.994 77 S CB 0.189 63.621 63.200 0.388 0.000 1.054 77 S HN 0.804 nan 8.310 nan 0.000 0.555 78 I N -2.195 118.242 120.570 -0.222 0.000 3.291 78 I HA 0.141 4.311 4.170 0.000 0.000 0.279 78 I C 0.867 176.758 176.117 -0.377 0.000 1.294 78 I CA 0.545 61.663 61.300 -0.303 0.000 1.428 78 I CB -0.472 37.202 38.000 -0.543 0.000 1.070 78 I HN 0.559 nan 8.210 nan 0.000 0.478 79 Y N 1.971 122.267 120.300 -0.007 0.000 2.500 79 Y HA 0.606 5.156 4.550 0.000 0.000 0.284 79 Y C 1.480 177.400 175.900 0.034 0.000 1.118 79 Y CA 0.021 58.108 58.100 -0.023 0.000 1.241 79 Y CB -0.126 38.274 38.460 -0.100 0.000 1.171 79 Y HN 0.281 nan 8.280 nan 0.000 0.540 80 G N -0.970 107.944 108.800 0.189 0.000 2.336 80 G HA2 0.049 4.009 3.960 0.000 0.000 0.286 80 G HA3 0.049 4.009 3.960 0.000 0.000 0.286 80 G C -0.097 174.870 174.900 0.112 0.000 1.269 80 G CA -0.456 44.718 45.100 0.122 0.000 0.873 80 G HN -0.210 nan 8.290 nan 0.000 0.494 81 E N 0.156 120.403 120.200 0.079 0.000 2.023 81 E HA -0.024 4.326 4.350 0.000 0.000 0.196 81 E C 0.431 177.095 176.600 0.107 0.000 1.003 81 E CA 1.294 57.722 56.400 0.047 0.000 0.809 81 E CB -0.082 29.622 29.700 0.007 0.000 0.755 81 E HN 0.252 nan 8.360 nan 0.000 0.449 82 K N -0.894 119.589 120.400 0.139 0.000 2.443 82 K HA 0.402 4.722 4.320 0.000 0.000 0.251 82 K C -0.670 176.085 176.600 0.259 0.000 0.972 82 K CA -0.669 55.710 56.287 0.153 0.000 0.833 82 K CB 1.593 34.114 32.500 0.036 0.000 1.317 82 K HN -0.043 nan 8.250 nan 0.000 0.441 83 F N -1.761 118.231 119.950 0.070 0.000 2.620 83 F HA 0.611 5.138 4.527 0.000 0.000 0.320 83 F C 0.172 175.973 175.800 0.001 0.000 1.069 83 F CA -1.159 56.860 58.000 0.031 0.000 0.953 83 F CB 0.962 39.983 39.000 0.035 0.000 1.322 83 F HN 0.355 nan 8.300 nan 0.000 0.479 84 E N 0.785 121.021 120.200 0.060 0.000 2.425 84 E HA 0.005 4.355 4.350 0.000 0.000 0.258 84 E C -0.828 175.694 176.600 -0.130 0.000 1.151 84 E CA -0.148 56.228 56.400 -0.039 0.000 0.958 84 E CB 0.371 30.072 29.700 0.001 0.000 0.968 84 E HN 0.513 nan 8.360 nan 0.000 0.451 85 D N 2.618 122.933 120.400 -0.140 0.000 2.358 85 D HA -0.047 4.593 4.640 0.000 0.000 0.258 85 D C 0.712 176.868 176.300 -0.239 0.000 1.223 85 D CA 0.431 54.283 54.000 -0.247 0.000 0.886 85 D CB 1.060 41.684 40.800 -0.294 0.000 1.120 85 D HN 0.516 nan 8.370 nan 0.000 0.482 86 E N 2.561 122.644 120.200 -0.194 0.000 2.031 86 E HA -0.216 4.134 4.350 0.000 0.000 0.193 86 E C 0.016 176.499 176.600 -0.194 0.000 0.994 86 E CA 1.135 57.460 56.400 -0.124 0.000 0.800 86 E CB 0.304 29.980 29.700 -0.039 0.000 0.752 86 E HN 0.676 nan 8.360 nan 0.000 0.447 87 N N -3.165 115.330 118.700 -0.342 0.000 3.348 87 N HA 0.085 4.825 4.740 0.000 0.000 0.233 87 N C -1.396 173.808 175.510 -0.510 0.000 1.440 87 N CA -0.644 52.215 53.050 -0.318 0.000 0.887 87 N CB -0.068 38.360 38.487 -0.099 0.000 1.410 87 N HN -0.081 nan 8.380 nan 0.000 0.502 88 F N 0.121 120.096 119.950 0.041 0.000 2.908 88 F HA 0.535 5.062 4.527 -0.000 0.000 0.328 88 F C 1.155 176.970 175.800 0.025 0.000 1.211 88 F CA -0.707 57.321 58.000 0.046 0.000 1.291 88 F CB -0.287 38.747 39.000 0.058 0.000 0.962 88 F HN 0.447 nan 8.300 nan 0.000 0.505 89 I N -0.247 120.383 120.570 0.101 0.000 2.163 89 I HA -0.229 3.941 4.170 0.000 0.000 0.243 89 I C 1.048 177.182 176.117 0.029 0.000 1.085 89 I CA 1.236 62.569 61.300 0.055 0.000 1.347 89 I CB -0.129 37.877 38.000 0.011 0.000 1.044 89 I HN 0.006 nan 8.210 nan 0.000 0.408 90 L N 1.603 122.829 121.223 0.005 0.000 2.395 90 L HA 0.224 4.564 4.340 0.000 0.000 0.269 90 L C 0.036 176.872 176.870 -0.057 0.000 1.133 90 L CA -0.302 54.504 54.840 -0.057 0.000 0.812 90 L CB 0.557 42.559 42.059 -0.095 0.000 1.125 90 L HN 0.047 nan 8.230 nan 0.000 0.452 91 K N 0.629 120.978 120.400 -0.086 0.000 2.258 91 K HA 0.366 4.687 4.320 0.000 0.000 0.236 91 K C -0.748 175.758 176.600 -0.157 0.000 1.008 91 K CA -0.931 55.316 56.287 -0.067 0.000 0.869 91 K CB 1.076 33.588 32.500 0.019 0.000 1.171 91 K HN 0.394 nan 8.250 nan 0.000 0.447 92 H N 0.740 119.805 119.070 -0.008 0.000 3.045 92 H HA 0.066 4.622 4.556 -0.000 0.000 0.254 92 H C 0.667 175.969 175.328 -0.043 0.000 1.747 92 H CA 0.051 56.075 56.048 -0.039 0.000 1.444 92 H CB -0.398 29.322 29.762 -0.070 0.000 1.778 92 H HN 0.550 nan 8.280 nan 0.000 0.544 93 T N -1.228 113.342 114.554 0.027 0.000 3.129 93 T HA 0.374 4.724 4.350 0.000 0.000 0.251 93 T C 1.118 175.835 174.700 0.027 0.000 1.117 93 T CA 0.181 62.294 62.100 0.021 0.000 1.034 93 T CB 0.369 69.234 68.868 -0.006 0.000 0.968 93 T HN 0.642 nan 8.240 nan 0.000 0.526 94 G N 1.082 109.901 108.800 0.033 0.000 2.356 94 G HA2 0.362 4.322 3.960 0.000 0.000 0.288 94 G HA3 0.362 4.322 3.960 0.000 0.000 0.288 94 G C -3.281 171.639 174.900 0.033 0.000 1.302 94 G CA -1.213 43.908 45.100 0.036 0.000 0.887 94 G HN 0.033 nan 8.290 nan 0.000 0.521 95 P HA 0.368 nan 4.420 nan 0.000 0.266 95 P C 1.046 178.358 177.300 0.021 0.000 1.195 95 P CA 2.243 65.363 63.100 0.033 0.000 0.768 95 P CB 0.898 32.618 31.700 0.033 0.000 0.838 96 G N 2.394 111.208 108.800 0.022 0.000 2.217 96 G HA2 -0.209 3.751 3.960 0.000 0.000 0.246 96 G HA3 -0.209 3.751 3.960 0.000 0.000 0.246 96 G C 0.297 175.188 174.900 -0.015 0.000 0.990 96 G CA -0.518 44.590 45.100 0.013 0.000 0.627 96 G HN 0.466 nan 8.290 nan 0.000 0.522 97 I N 1.262 121.811 120.570 -0.034 0.000 2.710 97 I HA 0.236 4.406 4.170 0.000 0.000 0.286 97 I C 0.542 176.518 176.117 -0.234 0.000 1.181 97 I CA -0.026 61.208 61.300 -0.110 0.000 1.430 97 I CB 0.966 38.912 38.000 -0.089 0.000 1.367 97 I HN 0.222 nan 8.210 nan 0.000 0.577 98 L N 7.067 128.029 121.223 -0.436 0.000 2.287 98 L HA 0.483 4.823 4.340 0.000 0.000 0.287 98 L C -0.241 176.050 176.870 -0.965 0.000 1.022 98 L CA 0.432 54.823 54.840 -0.749 0.000 0.814 98 L CB 1.424 42.861 42.059 -1.037 0.000 1.217 98 L HN 0.615 nan 8.230 nan 0.000 0.420 99 S N 4.968 120.165 115.700 -0.839 0.000 2.588 99 S HA 0.698 5.168 4.470 0.000 0.000 0.275 99 S C -0.762 173.775 174.600 -0.106 0.000 1.130 99 S CA -0.842 57.042 58.200 -0.528 0.000 0.855 99 S CB 1.150 63.950 63.200 -0.668 0.000 1.116 99 S HN 0.573 nan 8.310 nan 0.000 0.472 100 M N 3.241 123.059 119.600 0.363 0.000 2.188 100 M HA 0.368 4.848 4.480 0.000 0.000 0.354 100 M C 0.553 177.221 176.300 0.614 0.000 1.342 100 M CA -0.295 55.269 55.300 0.440 0.000 1.117 100 M CB 0.194 32.950 32.600 0.259 0.000 1.670 100 M HN 0.787 nan 8.290 nan 0.000 0.466 101 A N 4.895 128.063 122.820 0.581 0.000 2.386 101 A HA 0.564 4.884 4.320 0.000 0.000 0.248 101 A C 0.204 178.029 177.584 0.401 0.000 1.082 101 A CA -0.303 52.062 52.037 0.546 0.000 0.789 101 A CB 0.132 19.337 19.000 0.343 0.000 1.025 101 A HN 0.969 nan 8.150 nan 0.000 0.490 102 N N -1.698 117.227 118.700 0.375 0.000 3.106 102 N HA 0.574 5.314 4.740 0.000 0.000 0.253 102 N C -0.777 174.812 175.510 0.132 0.000 1.506 102 N CA -0.104 53.053 53.050 0.178 0.000 0.876 102 N CB 1.233 39.777 38.487 0.095 0.000 1.452 102 N HN 0.673 nan 8.380 nan 0.000 0.542 103 A N -0.740 122.115 122.820 0.058 0.000 2.965 103 A HA 0.794 5.114 4.320 0.000 0.000 0.304 103 A C 0.736 178.330 177.584 0.016 0.000 1.214 103 A CA 0.206 52.267 52.037 0.039 0.000 0.977 103 A CB -1.435 17.575 19.000 0.017 0.000 1.127 103 A HN 1.622 nan 8.150 nan 0.000 0.572 104 G N -0.156 108.645 108.800 0.002 0.000 2.434 104 G HA2 0.104 4.064 3.960 0.000 0.000 0.671 104 G HA3 0.104 4.064 3.960 0.000 0.000 0.671 104 G C -3.452 171.438 174.900 -0.017 0.000 1.280 104 G CA -0.827 44.264 45.100 -0.015 0.000 0.975 104 G HN 0.146 nan 8.290 nan 0.000 0.510 105 P HA 0.248 nan 4.420 nan 0.000 0.268 105 P C 0.207 177.513 177.300 0.009 0.000 1.205 105 P CA 0.422 63.541 63.100 0.032 0.000 0.771 105 P CB 0.223 31.952 31.700 0.048 0.000 0.858 106 N N -0.425 118.273 118.700 -0.003 0.000 2.754 106 N HA -0.126 4.614 4.740 0.000 0.000 0.248 106 N C -0.171 175.299 175.510 -0.067 0.000 1.093 106 N CA 1.577 54.601 53.050 -0.043 0.000 0.699 106 N CB -2.143 36.338 38.487 -0.009 0.000 1.016 106 N HN 0.619 nan 8.380 nan 0.000 0.552 107 T N -3.748 110.753 114.554 -0.089 0.000 3.487 107 T HA 0.180 4.530 4.350 0.000 0.000 0.287 107 T C 0.013 174.639 174.700 -0.124 0.000 1.004 107 T CA -0.650 61.404 62.100 -0.076 0.000 0.977 107 T CB 0.254 69.103 68.868 -0.033 0.000 1.180 107 T HN 0.018 nan 8.240 nan 0.000 0.490 108 N N 1.340 119.856 118.700 -0.307 0.000 2.497 108 N HA 0.410 5.150 4.740 0.000 0.000 0.268 108 N C 0.743 176.118 175.510 -0.225 0.000 1.171 108 N CA 0.315 53.096 53.050 -0.447 0.000 0.948 108 N CB 1.753 39.551 38.487 -1.148 0.000 1.069 108 N HN 0.601 nan 8.380 nan 0.000 0.460 109 G N 0.527 109.341 108.800 0.024 0.000 2.851 109 G HA2 0.053 4.013 3.960 0.000 0.000 0.208 109 G HA3 0.053 4.013 3.960 0.000 0.000 0.208 109 G C 0.683 175.762 174.900 0.299 0.000 1.894 109 G CA 0.045 45.243 45.100 0.164 0.000 0.732 109 G HN 0.521 nan 8.290 nan 0.000 0.802 110 S N -0.883 114.968 115.700 0.251 0.000 2.559 110 S HA 0.272 4.742 4.470 0.000 0.000 0.226 110 S C 0.670 175.598 174.600 0.547 0.000 1.030 110 S CA -0.139 58.332 58.200 0.451 0.000 0.956 110 S CB 0.167 63.660 63.200 0.488 0.000 0.900 110 S HN 0.404 nan 8.310 nan 0.000 0.510 111 Q N 1.253 121.233 119.800 0.300 0.000 2.327 111 Q HA 0.534 4.874 4.340 0.000 0.000 0.254 111 Q C -0.837 175.362 176.000 0.332 0.000 0.952 111 Q CA -0.241 55.680 55.803 0.196 0.000 0.884 111 Q CB 0.665 29.463 28.738 0.100 0.000 1.224 111 Q HN 0.651 nan 8.270 nan 0.000 0.422 112 F N -0.122 119.992 119.950 0.274 0.000 2.643 112 F HA 0.790 5.317 4.527 -0.000 0.000 0.314 112 F C -1.292 174.677 175.800 0.282 0.000 1.096 112 F CA -1.709 56.460 58.000 0.282 0.000 0.953 112 F CB 1.048 40.230 39.000 0.303 0.000 1.345 112 F HN 0.420 nan 8.300 nan 0.000 0.468 113 F N -0.265 119.849 119.950 0.274 0.000 2.613 113 F HA 0.861 5.388 4.527 -0.000 0.000 0.314 113 F C -1.732 174.180 175.800 0.187 0.000 1.075 113 F CA -2.038 56.048 58.000 0.144 0.000 0.945 113 F CB 1.541 40.503 39.000 -0.064 0.000 1.310 113 F HN 0.456 nan 8.300 nan 0.000 0.467 114 I N 2.420 123.188 120.570 0.330 0.000 2.382 114 I HA 0.336 4.506 4.170 0.000 0.000 0.286 114 I C -0.688 175.529 176.117 0.165 0.000 1.002 114 I CA -0.701 60.705 61.300 0.176 0.000 1.135 114 I CB 1.372 39.542 38.000 0.284 0.000 1.288 114 I HN 0.693 nan 8.210 nan 0.000 0.448 115 C N 3.602 122.964 119.300 0.102 0.000 2.662 115 C HA 0.166 4.626 4.460 0.000 0.000 0.420 115 C C 1.816 176.838 174.990 0.054 0.000 1.314 115 C CA -0.215 58.847 59.018 0.073 0.000 1.963 115 C CB -0.062 27.721 27.740 0.072 0.000 2.686 115 C HN 0.879 nan 8.230 nan 0.000 0.609 116 T N -1.424 113.159 114.554 0.048 0.000 3.085 116 T HA 0.541 4.891 4.350 0.000 0.000 0.264 116 T C 0.057 174.805 174.700 0.079 0.000 1.019 116 T CA 0.408 62.546 62.100 0.063 0.000 0.910 116 T CB 0.090 68.998 68.868 0.067 0.000 1.059 116 T HN 1.106 nan 8.240 nan 0.000 0.542 117 A N 0.642 123.515 122.820 0.089 0.000 2.599 117 A HA 0.678 4.998 4.320 0.000 0.000 0.290 117 A C -1.242 176.396 177.584 0.089 0.000 1.101 117 A CA -1.121 50.983 52.037 0.113 0.000 0.674 117 A CB 1.023 20.134 19.000 0.185 0.000 1.277 117 A HN 0.187 nan 8.150 nan 0.000 0.419 118 K N 1.005 121.463 120.400 0.096 0.000 2.379 118 K HA 0.371 4.691 4.320 0.000 0.000 0.284 118 K C -0.147 176.441 176.600 -0.019 0.000 1.044 118 K CA 0.875 57.198 56.287 0.060 0.000 0.974 118 K CB 0.250 32.804 32.500 0.090 0.000 0.962 118 K HN 0.722 nan 8.250 nan 0.000 0.474 119 T N 0.691 115.100 114.554 -0.241 0.000 3.585 119 T HA 0.215 4.565 4.350 0.000 0.000 0.252 119 T C 0.257 174.382 174.700 -0.958 0.000 1.382 119 T CA -0.750 60.773 62.100 -0.962 0.000 1.584 119 T CB 0.460 68.903 68.868 -0.707 0.000 0.892 119 T HN 0.466 nan 8.240 nan 0.000 0.671 120 E N 0.909 120.846 120.200 -0.437 0.000 2.153 120 E HA -0.087 4.263 4.350 0.000 0.000 0.194 120 E C 1.196 177.760 176.600 -0.060 0.000 0.988 120 E CA 1.774 58.120 56.400 -0.089 0.000 0.811 120 E CB -0.420 29.347 29.700 0.112 0.000 0.746 120 E HN 0.996 nan 8.360 nan 0.000 0.466 121 W N 0.068 121.399 121.300 0.051 0.000 2.721 121 W HA 0.028 4.688 4.660 -0.000 0.000 0.245 121 W C 0.873 177.407 176.519 0.025 0.000 1.276 121 W CA 0.277 57.640 57.345 0.030 0.000 1.342 121 W CB -0.447 29.022 29.460 0.015 0.000 1.135 121 W HN -0.057 nan 8.180 nan 0.000 0.654 122 L N 0.944 121.903 121.223 -0.440 0.000 2.558 122 L HA 0.074 4.414 4.340 0.000 0.000 0.225 122 L C 0.377 177.219 176.870 -0.047 0.000 1.128 122 L CA 0.053 54.720 54.840 -0.288 0.000 0.868 122 L CB -0.772 40.841 42.059 -0.743 0.000 1.006 122 L HN -0.217 nan 8.230 nan 0.000 0.454 123 D N 1.157 121.587 120.400 0.049 0.000 2.458 123 D HA 0.206 4.846 4.640 0.000 0.000 0.243 123 D C 1.288 177.584 176.300 -0.007 0.000 1.146 123 D CA 1.290 55.406 54.000 0.192 0.000 0.877 123 D CB 1.054 41.940 40.800 0.142 0.000 1.176 123 D HN 0.262 nan 8.370 nan 0.000 0.461 124 G N 2.332 111.044 108.800 -0.148 0.000 2.184 124 G HA2 -0.374 3.586 3.960 0.000 0.000 0.264 124 G HA3 -0.374 3.586 3.960 0.000 0.000 0.264 124 G C 1.044 175.269 174.900 -1.125 0.000 0.975 124 G CA 0.633 45.221 45.100 -0.853 0.000 0.642 124 G HN 0.542 nan 8.290 nan 0.000 0.536 125 K N -0.892 119.249 120.400 -0.432 0.000 2.387 125 K HA 0.178 4.498 4.320 0.000 0.000 0.197 125 K C 0.365 176.851 176.600 -0.191 0.000 1.127 125 K CA 0.100 56.209 56.287 -0.296 0.000 0.950 125 K CB 0.561 32.977 32.500 -0.139 0.000 1.017 125 K HN 0.526 nan 8.250 nan 0.000 0.519 126 H N 0.495 119.794 119.070 0.382 0.000 2.572 126 H HA 0.254 4.810 4.556 0.000 0.000 0.359 126 H C -0.804 174.898 175.328 0.624 0.000 1.134 126 H CA -0.777 55.593 56.048 0.536 0.000 1.187 126 H CB 2.340 32.459 29.762 0.596 0.000 1.597 126 H HN -0.243 nan 8.280 nan 0.000 0.524 127 V N 3.960 124.175 119.914 0.502 0.000 2.408 127 V HA 0.019 4.139 4.120 0.000 0.000 0.267 127 V C 0.537 176.790 176.094 0.265 0.000 1.047 127 V CA -0.474 61.983 62.300 0.261 0.000 0.937 127 V CB 0.831 32.673 31.823 0.031 0.000 0.999 127 V HN 0.419 nan 8.190 nan 0.000 0.472 128 V N 7.161 127.142 119.914 0.112 0.000 2.508 128 V HA 0.209 4.329 4.120 0.000 0.000 0.281 128 V C 0.560 176.723 176.094 0.114 0.000 1.041 128 V CA 0.279 62.544 62.300 -0.058 0.000 1.016 128 V CB 0.610 32.275 31.823 -0.263 0.000 0.984 128 V HN 0.946 nan 8.190 nan 0.000 0.478 129 F N 1.929 121.838 119.950 -0.067 0.000 2.915 129 F HA 0.796 5.323 4.527 -0.000 0.000 0.347 129 F C 0.489 176.191 175.800 -0.165 0.000 1.104 129 F CA 0.103 58.082 58.000 -0.036 0.000 1.126 129 F CB 0.177 39.131 39.000 -0.077 0.000 1.145 129 F HN 0.592 nan 8.300 nan 0.000 0.541 130 G N 1.103 109.474 108.800 -0.716 0.000 2.489 130 G HA2 0.526 4.486 3.960 0.000 0.000 0.305 130 G HA3 0.526 4.486 3.960 0.000 0.000 0.305 130 G C -2.129 172.397 174.900 -0.623 0.000 1.311 130 G CA -0.712 43.779 45.100 -1.015 0.000 0.813 130 G HN 0.397 nan 8.290 nan 0.000 0.480 131 K N -1.068 119.006 120.400 -0.542 0.000 2.551 131 K HA 0.662 4.982 4.320 0.000 0.000 0.269 131 K C -0.966 175.585 176.600 -0.081 0.000 0.949 131 K CA -0.875 55.306 56.287 -0.177 0.000 0.849 131 K CB 2.170 34.690 32.500 0.033 0.000 1.411 131 K HN 0.427 nan 8.250 nan 0.000 0.432 132 V N 3.340 123.244 119.914 -0.016 0.000 2.584 132 V HA -0.080 4.040 4.120 0.000 0.000 0.303 132 V C 1.382 177.395 176.094 -0.136 0.000 1.035 132 V CA 0.515 62.733 62.300 -0.137 0.000 1.172 132 V CB 0.632 32.376 31.823 -0.132 0.000 0.896 132 V HN 0.913 nan 8.190 nan 0.000 0.486 133 K N 3.760 124.045 120.400 -0.192 0.000 2.157 133 K HA 0.201 4.521 4.320 0.000 0.000 0.207 133 K C 0.468 176.998 176.600 -0.116 0.000 1.030 133 K CA 0.377 56.590 56.287 -0.124 0.000 0.965 133 K CB 0.407 32.838 32.500 -0.115 0.000 0.877 133 K HN 0.813 nan 8.250 nan 0.000 0.460 134 E N -1.358 118.750 120.200 -0.154 0.000 2.277 134 E HA 0.362 4.712 4.350 0.000 0.000 0.266 134 E C -0.747 175.761 176.600 -0.153 0.000 0.901 134 E CA -0.252 56.074 56.400 -0.123 0.000 0.782 134 E CB 1.947 31.590 29.700 -0.096 0.000 1.228 134 E HN 0.493 nan 8.360 nan 0.000 0.424 135 G N 1.861 110.598 108.800 -0.105 0.000 2.142 135 G HA2 -0.231 3.729 3.960 0.000 0.000 0.225 135 G HA3 -0.231 3.729 3.960 0.000 0.000 0.225 135 G C 0.734 175.581 174.900 -0.088 0.000 1.015 135 G CA -0.025 45.018 45.100 -0.094 0.000 0.716 135 G HN 0.363 nan 8.290 nan 0.000 0.508 136 M N 1.370 120.926 119.600 -0.073 0.000 2.202 136 M HA -0.072 4.408 4.480 0.000 0.000 0.262 136 M C 2.551 178.836 176.300 -0.025 0.000 1.063 136 M CA 1.941 57.213 55.300 -0.047 0.000 1.097 136 M CB -1.098 31.483 32.600 -0.032 0.000 1.382 136 M HN 0.723 nan 8.290 nan 0.000 0.413 137 N N 0.698 119.384 118.700 -0.022 0.000 2.272 137 N HA -0.176 4.564 4.740 0.000 0.000 0.185 137 N C 1.448 176.958 175.510 0.000 0.000 1.014 137 N CA 1.322 54.367 53.050 -0.009 0.000 0.870 137 N CB -0.650 37.832 38.487 -0.007 0.000 0.975 137 N HN 0.287 nan 8.380 nan 0.000 0.433 138 I N 1.154 121.721 120.570 -0.006 0.000 2.252 138 I HA -0.121 4.049 4.170 0.000 0.000 0.245 138 I C 2.474 178.593 176.117 0.003 0.000 1.102 138 I CA 0.486 61.790 61.300 0.008 0.000 1.385 138 I CB -1.199 36.805 38.000 0.007 0.000 1.064 138 I HN -0.038 nan 8.210 nan 0.000 0.414 139 V N 1.130 121.037 119.914 -0.011 0.000 2.343 139 V HA -0.254 3.866 4.120 0.000 0.000 0.247 139 V C 2.457 178.553 176.094 0.005 0.000 1.051 139 V CA 1.682 63.974 62.300 -0.013 0.000 1.036 139 V CB -0.787 31.041 31.823 0.009 0.000 0.654 139 V HN 0.417 nan 8.190 nan 0.000 0.451 140 E N 0.390 120.595 120.200 0.008 0.000 2.118 140 E HA -0.208 4.142 4.350 0.000 0.000 0.195 140 E C 2.231 178.838 176.600 0.012 0.000 0.992 140 E CA 1.357 57.763 56.400 0.010 0.000 0.804 140 E CB -0.328 29.375 29.700 0.005 0.000 0.741 140 E HN 0.623 nan 8.360 nan 0.000 0.458 141 A N 0.401 123.240 122.820 0.031 0.000 2.066 141 A HA -0.069 4.251 4.320 0.000 0.000 0.218 141 A C 2.001 179.670 177.584 0.142 0.000 1.157 141 A CA 0.793 52.868 52.037 0.062 0.000 0.670 141 A CB -0.243 18.812 19.000 0.093 0.000 0.804 141 A HN 0.131 nan 8.150 nan 0.000 0.453 142 M N 0.025 119.705 119.600 0.133 0.000 2.349 142 M HA -0.088 4.392 4.480 0.000 0.000 0.266 142 M C 2.055 178.470 176.300 0.191 0.000 1.076 142 M CA 1.591 57.025 55.300 0.223 0.000 1.126 142 M CB -0.140 32.464 32.600 0.007 0.000 1.392 142 M HN 0.551 nan 8.290 nan 0.000 0.440 143 K N 0.849 121.284 120.400 0.058 0.000 2.283 143 K HA -0.160 4.160 4.320 0.000 0.000 0.202 143 K C 1.851 178.421 176.600 -0.050 0.000 1.048 143 K CA 1.220 57.523 56.287 0.027 0.000 0.948 143 K CB -0.418 32.096 32.500 0.023 0.000 0.742 143 K HN 0.253 nan 8.250 nan 0.000 0.458 144 R N 0.717 121.097 120.500 -0.200 0.000 2.154 144 R HA -0.161 4.179 4.340 0.000 0.000 0.248 144 R C 0.793 176.797 176.300 -0.493 0.000 1.155 144 R CA 1.784 57.605 56.100 -0.464 0.000 0.979 144 R CB -0.321 29.440 30.300 -0.898 0.000 0.869 144 R HN 0.317 nan 8.270 nan 0.000 0.452 145 F N -0.089 119.869 119.950 0.014 0.000 2.727 145 F HA 0.386 4.913 4.527 -0.000 0.000 0.302 145 F C 1.384 177.202 175.800 0.029 0.000 1.097 145 F CA 0.058 58.071 58.000 0.021 0.000 1.330 145 F CB 0.247 39.260 39.000 0.021 0.000 1.084 145 F HN 0.079 nan 8.300 nan 0.000 0.578 146 G N -0.105 108.773 108.800 0.130 0.000 2.557 146 G HA2 0.507 4.467 3.960 0.000 0.000 0.292 146 G HA3 0.507 4.467 3.960 0.000 0.000 0.292 146 G C -0.375 174.568 174.900 0.070 0.000 1.237 146 G CA 0.082 45.244 45.100 0.103 0.000 0.978 146 G HN 0.227 nan 8.290 nan 0.000 0.498 147 S N -1.832 113.908 115.700 0.068 0.000 2.776 147 S HA 0.415 4.885 4.470 0.000 0.000 0.292 147 S C 1.001 175.632 174.600 0.051 0.000 1.187 147 S CA -0.638 57.593 58.200 0.051 0.000 0.834 147 S CB 1.716 64.945 63.200 0.049 0.000 1.199 147 S HN 0.568 nan 8.310 nan 0.000 0.514 148 R N 0.903 121.425 120.500 0.037 0.000 2.092 148 R HA -0.068 4.272 4.340 0.000 0.000 0.231 148 R C 1.615 177.935 176.300 0.032 0.000 1.119 148 R CA 1.900 58.017 56.100 0.028 0.000 0.970 148 R CB -0.562 29.744 30.300 0.010 0.000 0.864 148 R HN 0.829 nan 8.270 nan 0.000 0.440 149 N N -0.697 118.023 118.700 0.035 0.000 2.412 149 N HA -0.010 4.730 4.740 0.000 0.000 0.184 149 N C 1.023 176.567 175.510 0.057 0.000 1.101 149 N CA 1.258 54.331 53.050 0.038 0.000 0.881 149 N CB 0.646 39.152 38.487 0.032 0.000 0.969 149 N HN 0.362 nan 8.380 nan 0.000 0.459 150 G N 0.383 109.223 108.800 0.066 0.000 2.234 150 G HA2 -0.318 3.642 3.960 0.000 0.000 0.235 150 G HA3 -0.318 3.642 3.960 0.000 0.000 0.235 150 G C -0.056 174.889 174.900 0.076 0.000 0.997 150 G CA 0.239 45.382 45.100 0.072 0.000 0.623 150 G HN 0.632 nan 8.290 nan 0.000 0.514 151 K N 2.158 122.604 120.400 0.077 0.000 2.451 151 K HA 0.400 4.720 4.320 0.000 0.000 0.280 151 K C 0.844 177.500 176.600 0.094 0.000 1.020 151 K CA 0.717 57.055 56.287 0.086 0.000 1.008 151 K CB 0.146 32.690 32.500 0.074 0.000 0.917 151 K HN 0.405 nan 8.250 nan 0.000 0.478 152 T N 0.332 114.951 114.554 0.109 0.000 2.875 152 T HA 0.143 4.493 4.350 0.000 0.000 0.284 152 T C 1.028 175.804 174.700 0.128 0.000 0.995 152 T CA -0.527 61.653 62.100 0.133 0.000 1.060 152 T CB 1.606 70.557 68.868 0.139 0.000 0.967 152 T HN 0.555 nan 8.240 nan 0.000 0.476 153 S N 1.263 117.064 115.700 0.168 0.000 2.528 153 S HA 0.231 4.701 4.470 0.000 0.000 0.219 153 S C 0.484 175.174 174.600 0.150 0.000 0.985 153 S CA -0.200 58.093 58.200 0.155 0.000 0.914 153 S CB -0.320 62.984 63.200 0.173 0.000 0.776 153 S HN 0.752 nan 8.310 nan 0.000 0.526 154 K N 0.468 120.943 120.400 0.125 0.000 2.509 154 K HA 0.418 4.738 4.320 0.000 0.000 0.266 154 K C -1.440 175.127 176.600 -0.054 0.000 0.987 154 K CA -0.820 55.460 56.287 -0.011 0.000 0.868 154 K CB 1.873 34.267 32.500 -0.175 0.000 1.421 154 K HN -0.066 nan 8.250 nan 0.000 0.444 155 K N 2.561 122.921 120.400 -0.066 0.000 2.310 155 K HA 0.254 4.574 4.320 0.000 0.000 0.290 155 K C -0.645 175.914 176.600 -0.069 0.000 1.077 155 K CA -0.142 56.124 56.287 -0.034 0.000 0.922 155 K CB 0.286 32.772 32.500 -0.024 0.000 1.057 155 K HN 0.405 nan 8.250 nan 0.000 0.479 156 I N 5.484 126.049 120.570 -0.008 0.000 2.328 156 I HA 0.156 4.326 4.170 0.000 0.000 0.287 156 I C 0.158 176.369 176.117 0.157 0.000 1.012 156 I CA -0.565 60.742 61.300 0.012 0.000 1.195 156 I CB 1.124 39.138 38.000 0.023 0.000 1.350 156 I HN 0.684 nan 8.210 nan 0.000 0.464 157 T N 3.565 118.190 114.554 0.118 0.000 2.924 157 T HA 0.635 4.985 4.350 0.000 0.000 0.291 157 T C -0.197 174.598 174.700 0.158 0.000 1.045 157 T CA -0.772 61.412 62.100 0.140 0.000 1.015 157 T CB 2.285 71.188 68.868 0.059 0.000 1.103 157 T HN 0.308 nan 8.240 nan 0.000 0.496 158 I N 2.447 123.081 120.570 0.106 0.000 2.256 158 I HA 0.328 4.498 4.170 0.000 0.000 0.294 158 I C 1.553 177.684 176.117 0.023 0.000 1.127 158 I CA -0.769 60.542 61.300 0.018 0.000 1.247 158 I CB 0.546 38.396 38.000 -0.249 0.000 1.460 158 I HN 0.957 nan 8.210 nan 0.000 0.511 159 A N 4.136 126.996 122.820 0.066 0.000 1.968 159 A HA -0.059 4.261 4.320 0.000 0.000 0.217 159 A C 0.698 178.320 177.584 0.063 0.000 1.169 159 A CA 1.296 53.369 52.037 0.059 0.000 0.638 159 A CB -0.071 18.969 19.000 0.067 0.000 0.812 159 A HN 0.662 nan 8.150 nan 0.000 0.446 160 D N -3.092 117.365 120.400 0.094 0.000 2.623 160 D HA 0.525 5.165 4.640 0.000 0.000 0.241 160 D C -1.230 175.104 176.300 0.056 0.000 1.241 160 D CA 0.154 54.214 54.000 0.099 0.000 0.788 160 D CB 1.823 42.742 40.800 0.198 0.000 1.413 160 D HN 0.486 nan 8.370 nan 0.000 0.429 161 C N 0.211 119.433 119.300 -0.131 0.000 3.312 161 C HA 1.112 5.572 4.460 0.000 0.000 0.332 161 C C 0.042 174.569 174.990 -0.771 0.000 1.340 161 C CA -0.156 58.552 59.018 -0.517 0.000 1.265 161 C CB 1.151 28.813 27.740 -0.130 0.000 1.563 161 C HN 0.845 nan 8.230 nan 0.000 0.471 162 G N 0.067 108.160 108.800 -1.178 0.000 2.342 162 G HA2 0.526 4.486 3.960 0.000 0.000 0.297 162 G HA3 0.526 4.486 3.960 0.000 0.000 0.297 162 G C -2.399 172.358 174.900 -0.239 0.000 1.313 162 G CA -0.488 44.278 45.100 -0.556 0.000 0.830 162 G HN 1.093 nan 8.290 nan 0.000 0.506 163 Q N -0.177 119.663 119.800 0.066 0.000 2.271 163 Q HA 0.699 5.039 4.340 0.000 0.000 0.258 163 Q C -0.405 175.746 176.000 0.252 0.000 0.936 163 Q CA -0.594 55.292 55.803 0.138 0.000 0.909 163 Q CB 1.197 29.971 28.738 0.060 0.000 1.253 163 Q HN 0.485 nan 8.270 nan 0.000 0.440 164 L N 0.000 121.369 121.223 0.243 0.000 2.949 164 L HA 0.000 4.340 4.340 0.000 0.000 0.249 164 L CA 0.000 54.931 54.840 0.151 0.000 0.813 164 L CB 0.000 42.131 42.059 0.121 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502