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 3odl_1_E DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGKHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQLE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.031 0.000 1.140 1 M CA 0.000 55.313 55.300 0.023 0.000 0.988 1 M CB 0.000 32.612 32.600 0.021 0.000 1.302 2 V N 2.600 122.533 119.914 0.030 0.000 2.530 2 V HA 0.267 4.387 4.120 -0.000 0.000 0.282 2 V C 0.003 176.125 176.094 0.046 0.000 1.048 2 V CA -0.521 61.801 62.300 0.037 0.000 0.997 2 V CB 0.810 32.651 31.823 0.030 0.000 0.987 2 V HN 0.713 nan 8.190 nan 0.000 0.477 3 N N 6.292 125.029 118.700 0.061 0.000 2.440 3 N HA 0.160 4.899 4.740 -0.000 0.000 0.265 3 N C -2.146 173.392 175.510 0.046 0.000 1.239 3 N CA -0.951 52.141 53.050 0.069 0.000 0.909 3 N CB 0.459 39.010 38.487 0.107 0.000 1.066 3 N HN 0.489 nan 8.380 nan 0.000 0.474 4 P HA 0.136 nan 4.420 nan 0.000 0.272 4 P C -0.590 176.734 177.300 0.040 0.000 1.230 4 P CA -0.160 62.966 63.100 0.043 0.000 0.788 4 P CB 0.712 32.441 31.700 0.050 0.000 0.949 5 T N 0.566 115.154 114.554 0.057 0.000 2.824 5 T HA 0.475 4.825 4.350 -0.000 0.000 0.282 5 T C -0.100 174.674 174.700 0.124 0.000 0.993 5 T CA -0.489 61.654 62.100 0.071 0.000 0.967 5 T CB 1.117 70.018 68.868 0.055 0.000 0.960 5 T HN 0.377 nan 8.240 nan 0.000 0.441 6 V N 1.115 121.127 119.914 0.164 0.000 2.960 6 V HA 0.979 5.098 4.120 -0.000 0.000 0.315 6 V C -0.951 175.284 176.094 0.235 0.000 1.087 6 V CA -1.417 60.992 62.300 0.182 0.000 0.982 6 V CB 1.502 33.413 31.823 0.148 0.000 1.039 6 V HN 0.806 nan 8.190 nan 0.000 0.437 7 F N 1.044 121.074 119.950 0.134 0.000 2.546 7 F HA 0.920 5.447 4.527 -0.000 0.000 0.320 7 F C -1.595 174.426 175.800 0.368 0.000 1.076 7 F CA -1.386 56.684 58.000 0.117 0.000 0.928 7 F CB 1.782 40.829 39.000 0.079 0.000 1.189 7 F HN 0.409 nan 8.300 nan 0.000 0.465 8 F N 1.755 121.888 119.950 0.306 0.000 2.467 8 F HA 0.359 4.886 4.527 -0.000 0.000 0.336 8 F C -0.399 175.598 175.800 0.329 0.000 1.123 8 F CA -1.551 56.607 58.000 0.263 0.000 0.964 8 F CB 1.511 40.743 39.000 0.387 0.000 1.136 8 F HN 0.478 nan 8.300 nan 0.000 0.447 9 D N 4.400 125.101 120.400 0.503 0.000 2.347 9 D HA 0.258 4.898 4.640 -0.000 0.000 0.235 9 D C 0.162 176.608 176.300 0.244 0.000 1.149 9 D CA -0.020 54.183 54.000 0.339 0.000 0.850 9 D CB 1.347 42.329 40.800 0.303 0.000 1.061 9 D HN 0.102 nan 8.370 nan 0.000 0.487 10 I N 1.735 122.434 120.570 0.215 0.000 2.396 10 I HA 0.435 4.605 4.170 -0.000 0.000 0.292 10 I C 0.597 176.776 176.117 0.103 0.000 0.999 10 I CA -0.797 60.607 61.300 0.172 0.000 1.310 10 I CB 0.970 39.066 38.000 0.161 0.000 1.404 10 I HN 0.228 nan 8.210 nan 0.000 0.496 11 A N 6.321 129.186 122.820 0.074 0.000 2.374 11 A HA 0.754 5.074 4.320 -0.000 0.000 0.317 11 A C -0.884 176.682 177.584 -0.030 0.000 1.094 11 A CA -0.519 51.533 52.037 0.027 0.000 0.765 11 A CB 1.655 20.671 19.000 0.026 0.000 1.268 11 A HN 0.394 nan 8.150 nan 0.000 0.438 12 V N 2.016 121.881 119.914 -0.083 0.000 2.334 12 V HA 0.328 4.448 4.120 -0.000 0.000 0.281 12 V C 0.083 176.083 176.094 -0.156 0.000 1.016 12 V CA 0.210 62.382 62.300 -0.214 0.000 0.832 12 V CB 0.369 31.971 31.823 -0.369 0.000 0.999 12 V HN 1.121 nan 8.190 nan 0.000 0.439 13 D N 4.298 124.615 120.400 -0.138 0.000 2.751 13 D HA -0.180 4.459 4.640 -0.000 0.000 0.233 13 D C 1.301 177.573 176.300 -0.047 0.000 1.149 13 D CA 1.926 55.876 54.000 -0.084 0.000 0.682 13 D CB -0.938 39.810 40.800 -0.086 0.000 1.068 13 D HN 1.314 nan 8.370 nan 0.000 0.429 14 G N -0.169 108.610 108.800 -0.035 0.000 2.241 14 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.244 14 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.244 14 G C 0.143 175.039 174.900 -0.007 0.000 0.998 14 G CA 0.369 45.460 45.100 -0.014 0.000 0.621 14 G HN 0.624 nan 8.290 nan 0.000 0.519 15 E N 2.175 122.366 120.200 -0.015 0.000 2.167 15 E HA 0.561 4.911 4.350 -0.000 0.000 0.284 15 E C -2.275 174.329 176.600 0.007 0.000 1.016 15 E CA -2.181 54.218 56.400 -0.002 0.000 0.817 15 E CB 0.896 30.594 29.700 -0.003 0.000 1.080 15 E HN 0.159 nan 8.360 nan 0.000 0.397 16 P HA -0.106 nan 4.420 nan 0.000 0.260 16 P C -0.463 176.859 177.300 0.038 0.000 1.172 16 P CA 0.212 63.333 63.100 0.035 0.000 0.760 16 P CB 0.629 32.350 31.700 0.035 0.000 0.773 17 L N 3.672 124.924 121.223 0.049 0.000 2.435 17 L HA 0.567 4.907 4.340 -0.000 0.000 0.195 17 L C 0.838 177.743 176.870 0.059 0.000 1.072 17 L CA 1.733 56.607 54.840 0.058 0.000 0.833 17 L CB -0.343 41.755 42.059 0.066 0.000 1.081 17 L HN 0.585 nan 8.230 nan 0.000 0.485 18 G N -0.658 108.183 108.800 0.068 0.000 2.313 18 G HA2 0.243 4.203 3.960 -0.000 0.000 0.296 18 G HA3 0.243 4.203 3.960 -0.000 0.000 0.296 18 G C -1.674 173.280 174.900 0.089 0.000 1.356 18 G CA -0.731 44.406 45.100 0.062 0.000 0.833 18 G HN 0.205 nan 8.290 nan 0.000 0.552 19 R N -0.349 120.191 120.500 0.067 0.000 2.393 19 R HA 0.700 5.040 4.340 -0.000 0.000 0.310 19 R C -0.924 175.395 176.300 0.031 0.000 0.968 19 R CA -0.496 55.661 56.100 0.095 0.000 0.867 19 R CB 1.643 31.975 30.300 0.053 0.000 1.124 19 R HN 0.408 nan 8.270 nan 0.000 0.450 20 V N 3.696 123.629 119.914 0.032 0.000 2.495 20 V HA 0.410 4.530 4.120 -0.000 0.000 0.298 20 V C -0.288 175.568 176.094 -0.397 0.000 1.031 20 V CA -0.698 61.467 62.300 -0.224 0.000 0.871 20 V CB 1.581 33.240 31.823 -0.274 0.000 0.988 20 V HN 0.969 nan 8.190 nan 0.000 0.432 21 S N 3.955 119.349 115.700 -0.511 0.000 2.568 21 S HA 0.884 5.354 4.470 -0.000 0.000 0.302 21 S C -1.147 173.018 174.600 -0.726 0.000 1.082 21 S CA -0.585 57.350 58.200 -0.442 0.000 1.009 21 S CB 1.612 64.730 63.200 -0.136 0.000 1.069 21 S HN 0.345 nan 8.310 nan 0.000 0.500 22 F N 0.350 120.210 119.950 -0.150 0.000 2.540 22 F HA 0.497 5.024 4.527 -0.000 0.000 0.317 22 F C 0.250 175.915 175.800 -0.226 0.000 1.104 22 F CA -0.813 57.041 58.000 -0.244 0.000 0.913 22 F CB 1.828 40.611 39.000 -0.361 0.000 1.170 22 F HN 0.747 nan 8.300 nan 0.000 0.450 23 E N 3.881 124.005 120.200 -0.127 0.000 2.229 23 E HA 0.425 4.775 4.350 -0.000 0.000 0.283 23 E C -1.352 174.957 176.600 -0.486 0.000 1.030 23 E CA -0.427 55.843 56.400 -0.218 0.000 0.836 23 E CB 0.801 30.395 29.700 -0.177 0.000 1.068 23 E HN 0.618 nan 8.360 nan 0.000 0.401 24 L N 4.997 126.037 121.223 -0.305 0.000 2.275 24 L HA 0.293 4.632 4.340 -0.000 0.000 0.288 24 L C -0.371 176.387 176.870 -0.186 0.000 1.046 24 L CA -0.871 53.785 54.840 -0.307 0.000 0.805 24 L CB 0.593 42.629 42.059 -0.038 0.000 1.193 24 L HN 0.629 nan 8.230 nan 0.000 0.426 25 F N 2.320 122.275 119.950 0.008 0.000 2.659 25 F HA 0.170 4.697 4.527 -0.000 0.000 0.360 25 F C 1.464 177.287 175.800 0.038 0.000 1.218 25 F CA -0.530 57.476 58.000 0.010 0.000 1.317 25 F CB -0.493 38.496 39.000 -0.018 0.000 1.697 25 F HN 0.591 nan 8.300 nan 0.000 0.637 26 A N 0.413 123.342 122.820 0.181 0.000 2.121 26 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 26 A C 2.001 179.646 177.584 0.101 0.000 1.154 26 A CA 1.414 53.524 52.037 0.121 0.000 0.679 26 A CB -0.509 18.542 19.000 0.085 0.000 0.795 26 A HN 0.524 nan 8.150 nan 0.000 0.458 27 D N -0.672 119.797 120.400 0.116 0.000 2.347 27 D HA -0.077 4.563 4.640 -0.000 0.000 0.215 27 D C 1.306 177.636 176.300 0.049 0.000 0.976 27 D CA 0.832 54.873 54.000 0.070 0.000 0.884 27 D CB -0.005 40.829 40.800 0.058 0.000 0.915 27 D HN 0.372 nan 8.370 nan 0.000 0.526 28 K N -0.005 120.440 120.400 0.075 0.000 2.403 28 K HA 0.151 4.471 4.320 -0.000 0.000 0.199 28 K C 0.637 177.271 176.600 0.056 0.000 1.199 28 K CA 0.522 56.837 56.287 0.045 0.000 0.924 28 K CB 1.811 34.325 32.500 0.023 0.000 1.137 28 K HN 0.173 nan 8.250 nan 0.000 0.510 29 V N 0.504 120.475 119.914 0.096 0.000 2.462 29 V HA 0.259 4.379 4.120 -0.000 0.000 0.257 29 V C -2.277 173.867 176.094 0.083 0.000 0.944 29 V CA -1.445 60.905 62.300 0.083 0.000 0.903 29 V CB 1.259 33.150 31.823 0.113 0.000 1.128 29 V HN -0.153 nan 8.190 nan 0.000 0.486 30 P HA -0.174 nan 4.420 nan 0.000 0.216 30 P C 1.464 178.784 177.300 0.032 0.000 1.150 30 P CA 1.513 64.639 63.100 0.044 0.000 0.837 30 P CB 0.601 32.314 31.700 0.022 0.000 0.786 31 K N -0.527 119.872 120.400 -0.002 0.000 2.062 31 K HA -0.062 4.258 4.320 -0.000 0.000 0.205 31 K C 1.986 178.592 176.600 0.009 0.000 1.051 31 K CA 1.640 57.895 56.287 -0.055 0.000 0.941 31 K CB -0.351 32.023 32.500 -0.210 0.000 0.719 31 K HN 0.011 nan 8.250 nan 0.000 0.440 32 T N 0.731 115.321 114.554 0.061 0.000 2.777 32 T HA -0.074 4.276 4.350 -0.000 0.000 0.266 32 T C 1.871 176.520 174.700 -0.086 0.000 1.040 32 T CA 1.201 63.336 62.100 0.060 0.000 1.141 32 T CB -0.241 68.659 68.868 0.053 0.000 0.868 32 T HN 0.363 nan 8.240 nan 0.000 0.444 33 A N 1.566 124.404 122.820 0.031 0.000 1.902 33 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 33 A C 2.220 179.861 177.584 0.095 0.000 1.181 33 A CA 2.009 54.112 52.037 0.111 0.000 0.623 33 A CB -0.599 18.483 19.000 0.138 0.000 0.818 33 A HN 0.465 nan 8.150 nan 0.000 0.443 34 E N 0.710 120.945 120.200 0.059 0.000 2.077 34 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 34 E C 1.818 178.388 176.600 -0.050 0.000 0.989 34 E CA 1.726 58.142 56.400 0.027 0.000 0.800 34 E CB -0.476 29.257 29.700 0.056 0.000 0.746 34 E HN 0.607 nan 8.360 nan 0.000 0.452 35 N N -0.673 117.979 118.700 -0.080 0.000 2.036 35 N HA -0.218 4.522 4.740 -0.000 0.000 0.195 35 N C 1.673 177.129 175.510 -0.090 0.000 1.037 35 N CA 1.813 54.734 53.050 -0.215 0.000 0.855 35 N CB -0.635 37.742 38.487 -0.184 0.000 1.033 35 N HN 0.286 nan 8.380 nan 0.000 0.423 36 F N 1.175 121.053 119.950 -0.121 0.000 2.134 36 F HA -0.003 4.524 4.527 -0.000 0.000 0.299 36 F C 2.605 178.396 175.800 -0.015 0.000 1.097 36 F CA 1.206 59.206 58.000 -0.000 0.000 1.264 36 F CB -0.278 38.738 39.000 0.026 0.000 1.001 36 F HN 0.027 nan 8.300 nan 0.000 0.479 37 R N 0.379 120.952 120.500 0.122 0.000 2.073 37 R HA -0.176 4.164 4.340 -0.000 0.000 0.234 37 R C 2.324 178.539 176.300 -0.142 0.000 1.134 37 R CA 1.494 57.603 56.100 0.016 0.000 0.952 37 R CB -0.737 29.587 30.300 0.040 0.000 0.850 37 R HN 0.368 nan 8.270 nan 0.000 0.433 38 A N 0.969 123.671 122.820 -0.196 0.000 1.930 38 A HA -0.088 4.231 4.320 -0.000 0.000 0.217 38 A C 2.225 179.555 177.584 -0.423 0.000 1.175 38 A CA 1.018 52.882 52.037 -0.289 0.000 0.627 38 A CB -0.425 18.387 19.000 -0.313 0.000 0.815 38 A HN 0.344 nan 8.150 nan 0.000 0.443 39 L N -0.493 120.416 121.223 -0.523 0.000 2.201 39 L HA -0.107 4.232 4.340 -0.000 0.000 0.212 39 L C 2.639 179.060 176.870 -0.750 0.000 1.105 39 L CA 1.140 55.492 54.840 -0.814 0.000 0.775 39 L CB -0.250 41.098 42.059 -1.185 0.000 0.913 39 L HN 0.297 nan 8.230 nan 0.000 0.440 40 S N -0.883 114.534 115.700 -0.470 0.000 2.406 40 S HA -0.128 4.342 4.470 -0.000 0.000 0.228 40 S C 2.083 176.546 174.600 -0.229 0.000 1.020 40 S CA 1.635 59.702 58.200 -0.221 0.000 0.965 40 S CB -0.156 62.956 63.200 -0.146 0.000 0.798 40 S HN 0.632 nan 8.310 nan 0.000 0.488 41 T N -1.571 112.839 114.554 -0.240 0.000 2.978 41 T HA 0.293 4.643 4.350 -0.000 0.000 0.262 41 T C 1.658 176.225 174.700 -0.222 0.000 1.063 41 T CA 1.085 63.070 62.100 -0.192 0.000 1.140 41 T CB -0.382 68.396 68.868 -0.149 0.000 0.886 41 T HN 0.556 nan 8.240 nan 0.000 0.470 42 G N 2.249 110.858 108.800 -0.319 0.000 2.143 42 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.249 42 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.249 42 G C 0.659 175.359 174.900 -0.333 0.000 0.981 42 G CA 0.613 45.500 45.100 -0.355 0.000 0.665 42 G HN 0.795 nan 8.290 nan 0.000 0.528 43 E N -0.217 119.801 120.200 -0.303 0.000 2.265 43 E HA -0.084 4.265 4.350 -0.000 0.000 0.196 43 E C 1.936 178.358 176.600 -0.297 0.000 0.996 43 E CA 1.232 57.484 56.400 -0.246 0.000 0.832 43 E CB -0.126 29.457 29.700 -0.193 0.000 0.756 43 E HN 0.331 nan 8.360 nan 0.000 0.491 44 K N -0.196 119.921 120.400 -0.473 0.000 2.418 44 K HA 0.104 4.423 4.320 -0.000 0.000 0.195 44 K C 1.109 177.392 176.600 -0.528 0.000 1.035 44 K CA 0.839 56.780 56.287 -0.576 0.000 1.003 44 K CB 0.463 32.392 32.500 -0.951 0.000 0.793 44 K HN 0.383 nan 8.250 nan 0.000 0.494 45 G N -0.234 108.307 108.800 -0.432 0.000 2.179 45 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.220 45 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.220 45 G C -0.020 174.836 174.900 -0.074 0.000 0.990 45 G CA 0.108 45.099 45.100 -0.181 0.000 0.646 45 G HN 0.284 nan 8.290 nan 0.000 0.517 46 F N -2.090 117.728 119.950 -0.221 0.000 2.686 46 F HA 0.869 5.395 4.527 -0.000 0.000 0.311 46 F C 0.446 175.860 175.800 -0.643 0.000 1.128 46 F CA -0.561 57.238 58.000 -0.336 0.000 0.946 46 F CB 1.078 39.964 39.000 -0.191 0.000 1.336 46 F HN 1.192 nan 8.300 nan 0.000 0.457 47 G N 0.008 108.309 108.800 -0.832 0.000 2.368 47 G HA2 0.128 4.087 3.960 -0.000 0.000 0.269 47 G HA3 0.128 4.087 3.960 -0.000 0.000 0.269 47 G C -1.238 173.153 174.900 -0.848 0.000 1.291 47 G CA -0.480 43.910 45.100 -1.184 0.000 0.903 47 G HN 0.628 nan 8.290 nan 0.000 0.483 48 Y N 0.776 120.803 120.300 -0.455 0.000 2.439 48 Y HA 0.212 4.762 4.550 -0.000 0.000 0.292 48 Y C 1.982 177.745 175.900 -0.229 0.000 1.130 48 Y CA 0.792 58.727 58.100 -0.275 0.000 1.254 48 Y CB -0.057 38.196 38.460 -0.344 0.000 1.000 48 Y HN 0.338 nan 8.280 nan 0.000 0.554 49 K N 0.440 120.787 120.400 -0.088 0.000 2.453 49 K HA 0.163 4.483 4.320 -0.000 0.000 0.280 49 K C 1.117 177.709 176.600 -0.013 0.000 1.045 49 K CA 1.056 57.303 56.287 -0.067 0.000 1.059 49 K CB -0.279 32.175 32.500 -0.076 0.000 0.901 49 K HN 0.541 nan 8.250 nan 0.000 0.475 50 G N 2.313 111.112 108.800 -0.002 0.000 2.195 50 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.246 50 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.246 50 G C 0.080 175.011 174.900 0.052 0.000 0.984 50 G CA 0.382 45.496 45.100 0.023 0.000 0.633 50 G HN 0.821 nan 8.290 nan 0.000 0.525 51 S N -0.428 115.319 115.700 0.078 0.000 2.645 51 S HA 0.688 5.158 4.470 -0.000 0.000 0.266 51 S C 0.772 175.406 174.600 0.056 0.000 1.258 51 S CA 0.138 58.426 58.200 0.146 0.000 0.990 51 S CB 1.752 65.083 63.200 0.218 0.000 0.967 51 S HN 1.846 nan 8.310 nan 0.000 0.556 52 C N -0.181 119.168 119.300 0.082 0.000 2.595 52 C HA 0.824 5.284 4.460 -0.000 0.000 0.338 52 C C -0.647 174.332 174.990 -0.018 0.000 1.219 52 C CA -1.310 57.754 59.018 0.078 0.000 1.811 52 C CB -0.289 27.520 27.740 0.114 0.000 2.313 52 C HN 0.728 nan 8.230 nan 0.000 0.499 53 F N 2.815 122.791 119.950 0.043 0.000 2.405 53 F HA 0.304 4.830 4.527 -0.000 0.000 0.358 53 F C 2.008 177.807 175.800 -0.001 0.000 1.151 53 F CA -0.089 57.903 58.000 -0.013 0.000 1.161 53 F CB 0.201 39.196 39.000 -0.008 0.000 1.245 53 F HN 0.802 nan 8.300 nan 0.000 0.545 54 H N 2.017 121.136 119.070 0.080 0.000 2.535 54 H HA 0.180 4.736 4.556 -0.000 0.000 0.273 54 H C 0.336 175.709 175.328 0.075 0.000 0.983 54 H CA 0.149 56.238 56.048 0.067 0.000 1.238 54 H CB 0.386 30.166 29.762 0.030 0.000 1.412 54 H HN 0.490 nan 8.280 nan 0.000 0.562 55 R N 0.843 121.129 120.500 -0.357 0.000 2.518 55 R HA 0.495 4.834 4.340 -0.000 0.000 0.296 55 R C -1.831 174.409 176.300 -0.101 0.000 1.080 55 R CA -0.366 55.605 56.100 -0.216 0.000 0.922 55 R CB 1.109 31.209 30.300 -0.334 0.000 1.184 55 R HN 0.125 nan 8.270 nan 0.000 0.445 56 I N 6.431 126.999 120.570 -0.003 0.000 2.478 56 I HA 0.389 4.559 4.170 -0.000 0.000 0.287 56 I C -0.606 175.543 176.117 0.054 0.000 1.042 56 I CA -0.766 60.548 61.300 0.023 0.000 1.067 56 I CB 2.219 40.252 38.000 0.055 0.000 1.233 56 I HN 0.517 nan 8.210 nan 0.000 0.431 57 I N 7.801 128.413 120.570 0.070 0.000 2.420 57 I HA 0.338 4.507 4.170 -0.000 0.000 0.282 57 I C -2.400 173.810 176.117 0.155 0.000 1.019 57 I CA -2.009 59.379 61.300 0.147 0.000 1.130 57 I CB 1.707 39.886 38.000 0.298 0.000 1.262 57 I HN 0.170 nan 8.210 nan 0.000 0.454 58 P HA 0.022 nan 4.420 nan 0.000 0.264 58 P C 0.971 178.350 177.300 0.131 0.000 1.183 58 P CA 0.795 63.950 63.100 0.090 0.000 0.763 58 P CB 0.606 32.337 31.700 0.050 0.000 0.807 59 G N 1.174 110.052 108.800 0.131 0.000 2.184 59 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.264 59 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.264 59 G C 0.323 175.396 174.900 0.288 0.000 0.975 59 G CA 0.360 45.556 45.100 0.161 0.000 0.642 59 G HN 0.522 nan 8.290 nan 0.000 0.536 60 F N 0.373 120.382 119.950 0.099 0.000 2.199 60 F HA 0.732 5.259 4.527 -0.000 0.000 0.244 60 F C 0.511 176.386 175.800 0.125 0.000 1.027 60 F CA 1.466 59.547 58.000 0.135 0.000 1.207 60 F CB 0.199 39.271 39.000 0.120 0.000 1.500 60 F HN 0.550 nan 8.300 nan 0.000 0.622 61 M N -0.354 119.139 119.600 -0.179 0.000 2.956 61 M HA 0.469 4.949 4.480 -0.000 0.000 0.272 61 M C -2.036 174.186 176.300 -0.130 0.000 1.132 61 M CA -1.153 54.003 55.300 -0.241 0.000 0.805 61 M CB 1.575 33.868 32.600 -0.511 0.000 1.639 61 M HN -0.037 nan 8.290 nan 0.000 0.520 62 C N 1.472 120.773 119.300 0.001 0.000 2.298 62 C HA 0.786 5.246 4.460 -0.000 0.000 0.323 62 C C -0.515 174.607 174.990 0.220 0.000 1.284 62 C CA -0.358 58.701 59.018 0.069 0.000 1.577 62 C CB 0.880 28.598 27.740 -0.037 0.000 2.249 62 C HN 0.854 nan 8.230 nan 0.000 0.497 63 Q N 1.937 121.802 119.800 0.107 0.000 2.293 63 Q HA 0.663 5.003 4.340 -0.000 0.000 0.261 63 Q C -0.037 175.791 176.000 -0.285 0.000 0.960 63 Q CA -0.036 55.714 55.803 -0.088 0.000 0.882 63 Q CB 1.633 30.223 28.738 -0.246 0.000 1.275 63 Q HN 0.993 nan 8.270 nan 0.000 0.445 64 G N 0.315 108.656 108.800 -0.765 0.000 2.911 64 G HA2 0.590 4.550 3.960 -0.000 0.000 0.299 64 G HA3 0.590 4.550 3.960 -0.000 0.000 0.299 64 G C 0.162 174.508 174.900 -0.924 0.000 1.283 64 G CA -0.185 44.300 45.100 -1.025 0.000 0.805 64 G HN 1.085 nan 8.290 nan 0.000 0.548 65 G N -0.733 107.722 108.800 -0.576 0.000 2.176 65 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.232 65 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.232 65 G C 0.215 175.266 174.900 0.251 0.000 0.986 65 G CA 0.712 45.855 45.100 0.072 0.000 0.643 65 G HN 0.928 nan 8.290 nan 0.000 0.522 66 D N 1.011 121.422 120.400 0.019 0.000 2.517 66 D HA 0.406 5.046 4.640 -0.000 0.000 0.220 66 D C 1.496 177.669 176.300 -0.213 0.000 1.158 66 D CA -0.810 53.091 54.000 -0.164 0.000 0.992 66 D CB -0.844 39.781 40.800 -0.292 0.000 1.058 66 D HN 0.392 nan 8.370 nan 0.000 0.516 67 F N 0.647 120.540 119.950 -0.094 0.000 2.797 67 F HA 0.136 4.663 4.527 -0.000 0.000 0.302 67 F C 1.699 177.289 175.800 -0.349 0.000 1.130 67 F CA 0.395 58.317 58.000 -0.131 0.000 1.387 67 F CB -0.462 38.570 39.000 0.053 0.000 1.107 67 F HN 0.135 nan 8.300 nan 0.000 0.577 68 T N -2.834 111.290 114.554 -0.717 0.000 3.034 68 T HA 0.265 4.615 4.350 -0.000 0.000 0.248 68 T C 1.701 176.092 174.700 -0.515 0.000 1.040 68 T CA 0.017 61.808 62.100 -0.515 0.000 1.107 68 T CB -0.050 68.533 68.868 -0.475 0.000 0.932 68 T HN 0.342 nan 8.240 nan 0.000 0.474 69 R N -0.324 119.822 120.500 -0.591 0.000 2.469 69 R HA 0.206 4.545 4.340 -0.000 0.000 0.250 69 R C 0.042 176.189 176.300 -0.255 0.000 0.909 69 R CA 0.164 56.058 56.100 -0.343 0.000 1.050 69 R CB 0.264 30.426 30.300 -0.230 0.000 1.256 69 R HN 0.479 nan 8.270 nan 0.000 0.550 70 H N 0.743 119.724 119.070 -0.148 0.000 3.010 70 H HA -0.140 4.416 4.556 -0.000 0.000 0.272 70 H C -0.041 175.161 175.328 -0.211 0.000 1.151 70 H CA 1.389 57.360 56.048 -0.128 0.000 1.159 70 H CB -1.688 28.047 29.762 -0.044 0.000 1.295 70 H HN 0.470 nan 8.280 nan 0.000 0.344 71 N N -1.629 116.880 118.700 -0.317 0.000 2.036 71 N HA 0.246 4.986 4.740 -0.000 0.000 0.228 71 N C 1.395 176.562 175.510 -0.571 0.000 1.368 71 N CA 0.820 53.660 53.050 -0.349 0.000 0.846 71 N CB 0.756 39.178 38.487 -0.107 0.000 1.145 71 N HN 0.379 nan 8.380 nan 0.000 0.502 72 G N -0.042 108.287 108.800 -0.786 0.000 2.218 72 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.216 72 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.216 72 G C 0.878 175.672 174.900 -0.177 0.000 0.994 72 G CA 0.609 45.466 45.100 -0.405 0.000 0.637 72 G HN 0.729 nan 8.290 nan 0.000 0.505 73 T N -1.264 113.179 114.554 -0.186 0.000 3.086 73 T HA 0.575 4.925 4.350 -0.000 0.000 0.250 73 T C 1.294 175.905 174.700 -0.148 0.000 1.074 73 T CA 1.254 63.279 62.100 -0.124 0.000 0.988 73 T CB 0.957 69.766 68.868 -0.097 0.000 0.988 73 T HN 1.405 nan 8.240 nan 0.000 0.530 74 G N -0.386 108.287 108.800 -0.212 0.000 3.262 74 G HA2 0.668 4.628 3.960 -0.000 0.000 0.229 74 G HA3 0.668 4.628 3.960 -0.000 0.000 0.229 74 G C 0.116 174.835 174.900 -0.301 0.000 1.280 74 G CA -0.488 44.456 45.100 -0.261 0.000 0.951 74 G HN 1.068 nan 8.290 nan 0.000 0.589 75 G N -1.103 107.407 108.800 -0.484 0.000 2.690 75 G HA2 0.441 4.401 3.960 -0.000 0.000 0.686 75 G HA3 0.441 4.401 3.960 -0.000 0.000 0.686 75 G C -0.586 174.080 174.900 -0.390 0.000 1.277 75 G CA 0.163 44.889 45.100 -0.622 0.000 0.799 75 G HN 1.491 nan 8.290 nan 0.000 0.613 76 K N -1.355 118.859 120.400 -0.311 0.000 2.568 76 K HA 0.795 5.114 4.320 -0.000 0.000 0.273 76 K C 0.040 176.750 176.600 0.183 0.000 0.951 76 K CA -0.356 55.898 56.287 -0.055 0.000 0.854 76 K CB 1.500 33.903 32.500 -0.162 0.000 1.424 76 K HN 1.581 nan 8.250 nan 0.000 0.427 77 S N 0.740 116.568 115.700 0.214 0.000 2.693 77 S HA 0.279 4.749 4.470 -0.000 0.000 0.276 77 S C 1.386 176.043 174.600 0.094 0.000 1.192 77 S CA -0.707 57.617 58.200 0.206 0.000 0.994 77 S CB 0.282 63.694 63.200 0.352 0.000 1.012 77 S HN 0.838 nan 8.310 nan 0.000 0.550 78 I N -1.897 118.552 120.570 -0.202 0.000 2.916 78 I HA 0.037 4.207 4.170 -0.000 0.000 0.267 78 I C 0.669 176.595 176.117 -0.319 0.000 1.263 78 I CA 0.832 61.965 61.300 -0.278 0.000 1.471 78 I CB -0.539 37.127 38.000 -0.557 0.000 1.089 78 I HN 0.596 nan 8.210 nan 0.000 0.468 79 Y N 2.244 122.532 120.300 -0.021 0.000 2.457 79 Y HA 0.593 5.143 4.550 -0.000 0.000 0.263 79 Y C 1.374 177.297 175.900 0.038 0.000 1.164 79 Y CA -0.172 57.906 58.100 -0.037 0.000 1.274 79 Y CB -0.172 38.200 38.460 -0.146 0.000 1.097 79 Y HN 0.387 nan 8.280 nan 0.000 0.523 80 G N 0.394 109.293 108.800 0.164 0.000 2.316 80 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.349 80 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.349 80 G C 0.495 175.468 174.900 0.122 0.000 1.274 80 G CA -0.202 44.973 45.100 0.124 0.000 1.018 80 G HN 0.173 nan 8.290 nan 0.000 0.486 81 E N 0.354 120.601 120.200 0.077 0.000 2.118 81 E HA -0.098 4.252 4.350 -0.000 0.000 0.195 81 E C 0.911 177.568 176.600 0.095 0.000 0.992 81 E CA 1.789 58.218 56.400 0.047 0.000 0.804 81 E CB -0.174 29.536 29.700 0.015 0.000 0.741 81 E HN 0.744 nan 8.360 nan 0.000 0.458 82 K N -0.819 119.673 120.400 0.153 0.000 2.579 82 K HA 0.299 4.618 4.320 -0.000 0.000 0.284 82 K C -1.288 175.491 176.600 0.298 0.000 0.990 82 K CA -0.771 55.622 56.287 0.178 0.000 0.880 82 K CB 1.308 33.843 32.500 0.059 0.000 1.488 82 K HN 0.062 nan 8.250 nan 0.000 0.425 83 F N -1.117 118.883 119.950 0.083 0.000 2.643 83 F HA 0.519 5.046 4.527 -0.000 0.000 0.314 83 F C -0.373 175.438 175.800 0.020 0.000 1.096 83 F CA -1.092 56.939 58.000 0.052 0.000 0.953 83 F CB 0.889 39.934 39.000 0.075 0.000 1.345 83 F HN 0.582 nan 8.300 nan 0.000 0.468 84 E N 0.428 120.674 120.200 0.076 0.000 2.392 84 E HA 0.075 4.424 4.350 -0.000 0.000 0.259 84 E C -1.049 175.475 176.600 -0.128 0.000 1.108 84 E CA -0.280 56.099 56.400 -0.035 0.000 0.916 84 E CB 0.285 29.993 29.700 0.013 0.000 0.989 84 E HN 0.600 nan 8.360 nan 0.000 0.432 85 D N 2.309 122.621 120.400 -0.147 0.000 2.363 85 D HA -0.025 4.615 4.640 -0.000 0.000 0.263 85 D C 0.806 176.955 176.300 -0.252 0.000 1.258 85 D CA 0.183 54.035 54.000 -0.247 0.000 0.907 85 D CB 0.837 41.477 40.800 -0.266 0.000 1.107 85 D HN 0.610 nan 8.370 nan 0.000 0.495 86 E N 2.496 122.586 120.200 -0.184 0.000 2.038 86 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 86 E C 0.174 176.654 176.600 -0.201 0.000 1.000 86 E CA 1.216 57.545 56.400 -0.118 0.000 0.803 86 E CB 0.305 29.987 29.700 -0.030 0.000 0.750 86 E HN 0.674 nan 8.360 nan 0.000 0.448 87 N N -3.295 115.200 118.700 -0.341 0.000 3.261 87 N HA 0.100 4.839 4.740 -0.000 0.000 0.248 87 N C -1.330 173.847 175.510 -0.556 0.000 1.498 87 N CA -0.646 52.186 53.050 -0.364 0.000 0.884 87 N CB -0.022 38.394 38.487 -0.118 0.000 1.428 87 N HN -0.081 nan 8.380 nan 0.000 0.517 88 F N -0.137 119.838 119.950 0.042 0.000 2.850 88 F HA 0.541 5.068 4.527 -0.000 0.000 0.329 88 F C 1.156 176.972 175.800 0.027 0.000 1.182 88 F CA -0.728 57.299 58.000 0.046 0.000 1.270 88 F CB -0.316 38.717 39.000 0.055 0.000 0.979 88 F HN 0.436 nan 8.300 nan 0.000 0.506 89 I N -0.102 120.535 120.570 0.110 0.000 2.151 89 I HA -0.247 3.923 4.170 -0.000 0.000 0.243 89 I C 0.964 177.106 176.117 0.043 0.000 1.080 89 I CA 1.377 62.713 61.300 0.061 0.000 1.339 89 I CB -0.141 37.868 38.000 0.015 0.000 1.039 89 I HN -0.014 nan 8.210 nan 0.000 0.409 90 L N 1.448 122.689 121.223 0.030 0.000 2.350 90 L HA 0.254 4.593 4.340 -0.000 0.000 0.275 90 L C 0.019 176.881 176.870 -0.013 0.000 1.099 90 L CA -0.460 54.367 54.840 -0.022 0.000 0.808 90 L CB 0.556 42.585 42.059 -0.050 0.000 1.149 90 L HN 0.012 nan 8.230 nan 0.000 0.442 91 K N 0.519 120.895 120.400 -0.040 0.000 2.238 91 K HA 0.394 4.713 4.320 -0.000 0.000 0.239 91 K C -0.794 175.747 176.600 -0.099 0.000 0.987 91 K CA -0.971 55.306 56.287 -0.017 0.000 0.857 91 K CB 1.059 33.585 32.500 0.043 0.000 1.154 91 K HN 0.393 nan 8.250 nan 0.000 0.439 92 H N 0.769 119.847 119.070 0.013 0.000 3.109 92 H HA 0.068 4.624 4.556 -0.000 0.000 0.266 92 H C 0.858 176.176 175.328 -0.017 0.000 1.334 92 H CA 0.085 56.124 56.048 -0.014 0.000 1.456 92 H CB -0.049 29.685 29.762 -0.047 0.000 1.587 92 H HN 0.604 nan 8.280 nan 0.000 0.500 93 T N -0.446 114.144 114.554 0.060 0.000 3.057 93 T HA 0.369 4.719 4.350 -0.000 0.000 0.254 93 T C 1.108 175.839 174.700 0.051 0.000 1.094 93 T CA 0.263 62.390 62.100 0.045 0.000 1.088 93 T CB 0.536 69.414 68.868 0.016 0.000 0.934 93 T HN 0.641 nan 8.240 nan 0.000 0.497 94 G N 1.042 109.877 108.800 0.059 0.000 2.317 94 G HA2 0.470 4.429 3.960 -0.000 0.000 0.293 94 G HA3 0.470 4.429 3.960 -0.000 0.000 0.293 94 G C -3.345 171.592 174.900 0.061 0.000 1.287 94 G CA -1.131 44.005 45.100 0.060 0.000 0.850 94 G HN -0.032 nan 8.290 nan 0.000 0.515 95 P HA 0.348 nan 4.420 nan 0.000 0.266 95 P C 1.059 178.380 177.300 0.036 0.000 1.195 95 P CA 2.098 65.231 63.100 0.054 0.000 0.768 95 P CB 0.937 32.665 31.700 0.047 0.000 0.838 96 G N 2.040 110.860 108.800 0.033 0.000 2.234 96 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.235 96 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.235 96 G C 0.242 175.134 174.900 -0.013 0.000 0.997 96 G CA -0.490 44.620 45.100 0.016 0.000 0.623 96 G HN 0.471 nan 8.290 nan 0.000 0.514 97 I N 1.382 121.935 120.570 -0.028 0.000 2.710 97 I HA 0.291 4.461 4.170 -0.000 0.000 0.286 97 I C 0.456 176.422 176.117 -0.253 0.000 1.181 97 I CA -0.129 61.105 61.300 -0.110 0.000 1.430 97 I CB 0.984 38.945 38.000 -0.066 0.000 1.367 97 I HN 0.199 nan 8.210 nan 0.000 0.577 98 L N 6.782 127.717 121.223 -0.481 0.000 2.313 98 L HA 0.498 4.837 4.340 -0.000 0.000 0.283 98 L C -0.173 176.088 176.870 -1.015 0.000 1.013 98 L CA 0.353 54.706 54.840 -0.813 0.000 0.816 98 L CB 1.494 42.837 42.059 -1.192 0.000 1.236 98 L HN 0.658 nan 8.230 nan 0.000 0.419 99 S N 4.820 120.010 115.700 -0.851 0.000 2.579 99 S HA 0.702 5.171 4.470 -0.000 0.000 0.272 99 S C -0.990 173.591 174.600 -0.031 0.000 1.141 99 S CA -0.829 57.073 58.200 -0.496 0.000 0.843 99 S CB 1.148 63.918 63.200 -0.717 0.000 1.122 99 S HN 0.515 nan 8.310 nan 0.000 0.468 100 M N 3.182 123.037 119.600 0.424 0.000 2.180 100 M HA 0.432 4.912 4.480 -0.000 0.000 0.358 100 M C 0.527 177.260 176.300 0.721 0.000 1.233 100 M CA -0.375 55.233 55.300 0.513 0.000 1.114 100 M CB 0.424 33.208 32.600 0.306 0.000 1.594 100 M HN 0.812 nan 8.290 nan 0.000 0.467 101 A N 4.641 127.851 122.820 0.651 0.000 2.351 101 A HA 0.584 4.904 4.320 -0.000 0.000 0.257 101 A C 0.163 177.981 177.584 0.390 0.000 1.087 101 A CA -0.300 52.065 52.037 0.547 0.000 0.798 101 A CB 0.149 19.359 19.000 0.350 0.000 1.033 101 A HN 0.972 nan 8.150 nan 0.000 0.488 102 N N -1.715 117.189 118.700 0.341 0.000 3.243 102 N HA 0.597 5.337 4.740 -0.000 0.000 0.280 102 N C -0.777 174.808 175.510 0.126 0.000 1.545 102 N CA -0.101 53.046 53.050 0.163 0.000 0.854 102 N CB 1.257 39.785 38.487 0.068 0.000 1.612 102 N HN 0.697 nan 8.380 nan 0.000 0.577 103 A N -0.880 121.977 122.820 0.062 0.000 2.855 103 A HA 0.804 5.124 4.320 -0.000 0.000 0.301 103 A C 0.650 178.250 177.584 0.027 0.000 1.076 103 A CA 0.177 52.244 52.037 0.049 0.000 1.004 103 A CB -1.305 17.714 19.000 0.033 0.000 1.152 103 A HN 1.621 nan 8.150 nan 0.000 0.531 104 G N -0.179 108.629 108.800 0.014 0.000 2.408 104 G HA2 0.137 4.096 3.960 -0.000 0.000 0.682 104 G HA3 0.137 4.096 3.960 -0.000 0.000 0.682 104 G C -3.449 171.445 174.900 -0.012 0.000 1.303 104 G CA -0.887 44.212 45.100 -0.002 0.000 0.966 104 G HN 0.102 nan 8.290 nan 0.000 0.560 105 P HA 0.199 nan 4.420 nan 0.000 0.264 105 P C 0.142 177.446 177.300 0.008 0.000 1.193 105 P CA 0.544 63.659 63.100 0.025 0.000 0.763 105 P CB 0.155 31.877 31.700 0.036 0.000 0.810 106 N N 0.514 119.210 118.700 -0.006 0.000 2.740 106 N HA -0.132 4.608 4.740 -0.000 0.000 0.248 106 N C -0.132 175.339 175.510 -0.065 0.000 1.062 106 N CA 1.533 54.555 53.050 -0.047 0.000 0.704 106 N CB -2.016 36.463 38.487 -0.013 0.000 0.968 106 N HN 0.574 nan 8.380 nan 0.000 0.547 107 T N -4.050 110.454 114.554 -0.084 0.000 3.380 107 T HA 0.148 4.498 4.350 -0.000 0.000 0.289 107 T C 0.216 174.849 174.700 -0.111 0.000 1.012 107 T CA -0.623 61.437 62.100 -0.067 0.000 0.944 107 T CB 0.366 69.221 68.868 -0.021 0.000 1.172 107 T HN 0.062 nan 8.240 nan 0.000 0.502 108 N N 1.463 119.988 118.700 -0.292 0.000 2.454 108 N HA 0.329 5.069 4.740 -0.000 0.000 0.260 108 N C 0.782 176.173 175.510 -0.199 0.000 1.218 108 N CA 0.590 53.396 53.050 -0.407 0.000 0.904 108 N CB 1.570 39.420 38.487 -1.061 0.000 1.065 108 N HN 0.575 nan 8.380 nan 0.000 0.462 109 G N 0.422 109.254 108.800 0.054 0.000 2.667 109 G HA2 0.057 4.017 3.960 -0.000 0.000 0.209 109 G HA3 0.057 4.017 3.960 -0.000 0.000 0.209 109 G C 0.602 175.705 174.900 0.338 0.000 1.963 109 G CA 0.085 45.305 45.100 0.201 0.000 0.728 109 G HN 0.543 nan 8.290 nan 0.000 0.807 110 S N -0.924 114.961 115.700 0.308 0.000 2.649 110 S HA 0.296 4.766 4.470 -0.000 0.000 0.246 110 S C 0.545 175.518 174.600 0.621 0.000 1.057 110 S CA -0.181 58.320 58.200 0.502 0.000 1.051 110 S CB 0.298 63.835 63.200 0.561 0.000 1.018 110 S HN 0.374 nan 8.310 nan 0.000 0.569 111 Q N 1.277 121.307 119.800 0.382 0.000 2.327 111 Q HA 0.570 4.910 4.340 -0.000 0.000 0.254 111 Q C -0.873 175.382 176.000 0.426 0.000 0.952 111 Q CA -0.223 55.753 55.803 0.288 0.000 0.884 111 Q CB 0.720 29.557 28.738 0.164 0.000 1.224 111 Q HN 0.648 nan 8.270 nan 0.000 0.422 112 F N -0.134 120.009 119.950 0.322 0.000 2.685 112 F HA 0.772 5.298 4.527 -0.000 0.000 0.315 112 F C -1.394 174.625 175.800 0.364 0.000 1.126 112 F CA -1.691 56.524 58.000 0.359 0.000 0.950 112 F CB 1.051 40.291 39.000 0.401 0.000 1.360 112 F HN 0.393 nan 8.300 nan 0.000 0.469 113 F N -0.086 120.042 119.950 0.296 0.000 2.599 113 F HA 0.844 5.371 4.527 -0.000 0.000 0.311 113 F C -1.644 174.277 175.800 0.202 0.000 1.076 113 F CA -2.092 55.991 58.000 0.138 0.000 0.937 113 F CB 1.407 40.362 39.000 -0.076 0.000 1.282 113 F HN 0.457 nan 8.300 nan 0.000 0.460 114 I N 2.792 123.547 120.570 0.307 0.000 2.330 114 I HA 0.326 4.496 4.170 -0.000 0.000 0.289 114 I C -0.571 175.633 176.117 0.144 0.000 1.001 114 I CA -0.626 60.778 61.300 0.173 0.000 1.193 114 I CB 1.146 39.316 38.000 0.284 0.000 1.345 114 I HN 0.682 nan 8.210 nan 0.000 0.461 115 C N 3.808 123.168 119.300 0.101 0.000 2.644 115 C HA 0.188 4.648 4.460 -0.000 0.000 0.417 115 C C 1.784 176.830 174.990 0.093 0.000 1.304 115 C CA -0.259 58.834 59.018 0.125 0.000 2.035 115 C CB 0.082 27.906 27.740 0.139 0.000 2.673 115 C HN 0.872 nan 8.230 nan 0.000 0.602 116 T N -1.325 113.290 114.554 0.102 0.000 3.085 116 T HA 0.536 4.886 4.350 -0.000 0.000 0.264 116 T C 0.093 174.863 174.700 0.116 0.000 1.019 116 T CA 0.379 62.534 62.100 0.093 0.000 0.910 116 T CB 0.110 69.026 68.868 0.080 0.000 1.059 116 T HN 1.029 nan 8.240 nan 0.000 0.542 117 A N 0.862 123.771 122.820 0.148 0.000 2.588 117 A HA 0.701 5.021 4.320 -0.000 0.000 0.290 117 A C -1.154 176.512 177.584 0.137 0.000 1.136 117 A CA -1.157 50.973 52.037 0.155 0.000 0.681 117 A CB 1.086 20.215 19.000 0.214 0.000 1.282 117 A HN 0.226 nan 8.150 nan 0.000 0.421 118 K N 0.957 121.429 120.400 0.121 0.000 2.383 118 K HA 0.319 4.639 4.320 -0.000 0.000 0.286 118 K C -0.106 176.499 176.600 0.007 0.000 1.051 118 K CA 0.826 57.164 56.287 0.084 0.000 0.974 118 K CB 0.177 32.733 32.500 0.092 0.000 0.968 118 K HN 0.722 nan 8.250 nan 0.000 0.475 119 T N 0.775 115.216 114.554 -0.189 0.000 3.377 119 T HA 0.123 4.473 4.350 -0.000 0.000 0.270 119 T C 0.792 174.977 174.700 -0.860 0.000 1.586 119 T CA -0.708 60.844 62.100 -0.913 0.000 1.487 119 T CB 0.690 69.068 68.868 -0.818 0.000 0.994 119 T HN 0.775 nan 8.240 nan 0.000 0.689 120 E N 1.044 121.036 120.200 -0.347 0.000 2.160 120 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 120 E C 1.360 177.926 176.600 -0.056 0.000 0.991 120 E CA 1.768 58.126 56.400 -0.069 0.000 0.810 120 E CB -0.171 29.589 29.700 0.100 0.000 0.742 120 E HN 0.971 nan 8.360 nan 0.000 0.466 121 W N 0.057 121.358 121.300 0.001 0.000 2.468 121 W HA -0.020 4.640 4.660 -0.000 0.000 0.262 121 W C 1.140 177.651 176.519 -0.012 0.000 1.241 121 W CA 0.263 57.598 57.345 -0.016 0.000 1.232 121 W CB -0.371 29.061 29.460 -0.047 0.000 1.124 121 W HN -0.030 nan 8.180 nan 0.000 0.597 122 L N 0.941 121.868 121.223 -0.494 0.000 2.567 122 L HA 0.094 4.434 4.340 -0.000 0.000 0.225 122 L C 0.336 177.196 176.870 -0.016 0.000 1.119 122 L CA -0.042 54.616 54.840 -0.304 0.000 0.871 122 L CB -0.798 40.821 42.059 -0.733 0.000 1.036 122 L HN -0.232 nan 8.230 nan 0.000 0.459 123 D N 1.338 121.766 120.400 0.046 0.000 2.487 123 D HA 0.215 4.855 4.640 -0.000 0.000 0.243 123 D C 1.274 177.568 176.300 -0.009 0.000 1.154 123 D CA 1.400 55.506 54.000 0.176 0.000 0.876 123 D CB 1.041 41.918 40.800 0.128 0.000 1.161 123 D HN 0.288 nan 8.370 nan 0.000 0.478 124 G N 2.353 111.060 108.800 -0.155 0.000 2.176 124 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.253 124 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.253 124 G C 1.062 175.244 174.900 -1.197 0.000 0.979 124 G CA 0.563 45.199 45.100 -0.773 0.000 0.641 124 G HN 0.528 nan 8.290 nan 0.000 0.530 125 K N -0.726 119.386 120.400 -0.479 0.000 2.474 125 K HA 0.243 4.563 4.320 -0.000 0.000 0.204 125 K C 0.377 176.912 176.600 -0.108 0.000 1.220 125 K CA 0.019 56.136 56.287 -0.283 0.000 0.966 125 K CB 0.593 33.025 32.500 -0.113 0.000 1.049 125 K HN 0.518 nan 8.250 nan 0.000 0.554 126 H N 0.290 119.608 119.070 0.413 0.000 2.589 126 H HA 0.252 4.808 4.556 -0.000 0.000 0.351 126 H C -0.942 174.746 175.328 0.600 0.000 1.074 126 H CA -0.857 55.523 56.048 0.553 0.000 1.203 126 H CB 2.139 32.274 29.762 0.623 0.000 1.558 126 H HN -0.247 nan 8.280 nan 0.000 0.522 127 V N 4.258 124.474 119.914 0.503 0.000 2.439 127 V HA 0.001 4.121 4.120 -0.000 0.000 0.271 127 V C 0.654 176.914 176.094 0.276 0.000 1.040 127 V CA -0.409 62.061 62.300 0.284 0.000 1.002 127 V CB 0.637 32.500 31.823 0.067 0.000 1.000 127 V HN 0.415 nan 8.190 nan 0.000 0.477 128 V N 7.090 127.072 119.914 0.113 0.000 2.555 128 V HA 0.228 4.348 4.120 -0.000 0.000 0.286 128 V C 0.522 176.703 176.094 0.144 0.000 1.044 128 V CA 0.252 62.525 62.300 -0.045 0.000 1.026 128 V CB 0.585 32.271 31.823 -0.228 0.000 0.981 128 V HN 0.952 nan 8.190 nan 0.000 0.480 129 F N 1.603 121.512 119.950 -0.068 0.000 2.974 129 F HA 0.790 5.317 4.527 -0.000 0.000 0.357 129 F C 0.391 176.046 175.800 -0.240 0.000 1.114 129 F CA 0.017 57.987 58.000 -0.049 0.000 1.099 129 F CB 0.151 39.098 39.000 -0.089 0.000 1.205 129 F HN 0.616 nan 8.300 nan 0.000 0.535 130 G N 0.584 108.896 108.800 -0.814 0.000 2.495 130 G HA2 0.507 4.467 3.960 -0.000 0.000 0.294 130 G HA3 0.507 4.467 3.960 -0.000 0.000 0.294 130 G C -2.348 172.049 174.900 -0.837 0.000 1.397 130 G CA -1.014 43.370 45.100 -1.193 0.000 0.790 130 G HN 0.237 nan 8.290 nan 0.000 0.486 131 K N -0.262 119.719 120.400 -0.698 0.000 2.542 131 K HA 0.521 4.841 4.320 -0.000 0.000 0.259 131 K C -0.679 175.854 176.600 -0.112 0.000 0.932 131 K CA -0.703 55.431 56.287 -0.254 0.000 0.820 131 K CB 2.772 35.256 32.500 -0.027 0.000 1.345 131 K HN 0.410 nan 8.250 nan 0.000 0.432 132 V N 4.805 124.703 119.914 -0.028 0.000 2.557 132 V HA -0.075 4.045 4.120 -0.000 0.000 0.301 132 V C 1.319 177.325 176.094 -0.147 0.000 1.026 132 V CA 0.880 63.095 62.300 -0.143 0.000 1.137 132 V CB 0.946 32.691 31.823 -0.130 0.000 0.917 132 V HN 0.816 nan 8.190 nan 0.000 0.484 133 K N 3.307 123.584 120.400 -0.206 0.000 2.102 133 K HA 0.169 4.488 4.320 -0.000 0.000 0.208 133 K C 0.524 177.048 176.600 -0.126 0.000 1.027 133 K CA 0.363 56.572 56.287 -0.129 0.000 0.958 133 K CB 0.322 32.753 32.500 -0.114 0.000 0.819 133 K HN 0.741 nan 8.250 nan 0.000 0.453 134 E N -1.699 118.401 120.200 -0.166 0.000 2.227 134 E HA 0.386 4.736 4.350 -0.000 0.000 0.268 134 E C -0.913 175.589 176.600 -0.163 0.000 0.907 134 E CA 0.139 56.461 56.400 -0.130 0.000 0.786 134 E CB 1.997 31.639 29.700 -0.097 0.000 1.191 134 E HN 0.474 nan 8.360 nan 0.000 0.411 135 G N 2.598 111.333 108.800 -0.108 0.000 2.164 135 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.212 135 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.212 135 G C 0.620 175.468 174.900 -0.087 0.000 1.031 135 G CA 0.335 45.381 45.100 -0.091 0.000 0.730 135 G HN 0.497 nan 8.290 nan 0.000 0.501 136 M N 1.762 121.317 119.600 -0.075 0.000 2.213 136 M HA -0.039 4.441 4.480 -0.000 0.000 0.263 136 M C 2.446 178.730 176.300 -0.026 0.000 1.062 136 M CA 2.385 57.655 55.300 -0.049 0.000 1.105 136 M CB -0.463 32.116 32.600 -0.035 0.000 1.385 136 M HN 0.584 nan 8.290 nan 0.000 0.417 137 N N 0.432 119.119 118.700 -0.022 0.000 2.223 137 N HA -0.181 4.558 4.740 -0.000 0.000 0.185 137 N C 1.425 176.934 175.510 -0.001 0.000 1.016 137 N CA 1.718 54.762 53.050 -0.010 0.000 0.863 137 N CB -0.848 37.634 38.487 -0.009 0.000 0.983 137 N HN 0.355 nan 8.380 nan 0.000 0.429 138 I N 0.952 121.521 120.570 -0.003 0.000 2.353 138 I HA -0.093 4.077 4.170 -0.000 0.000 0.248 138 I C 2.380 178.505 176.117 0.013 0.000 1.119 138 I CA 0.398 61.708 61.300 0.016 0.000 1.417 138 I CB -1.135 36.877 38.000 0.019 0.000 1.078 138 I HN -0.031 nan 8.210 nan 0.000 0.421 139 V N 0.975 120.886 119.914 -0.006 0.000 2.343 139 V HA -0.242 3.877 4.120 -0.000 0.000 0.247 139 V C 2.438 178.529 176.094 -0.005 0.000 1.051 139 V CA 1.604 63.896 62.300 -0.013 0.000 1.036 139 V CB -0.730 31.093 31.823 0.001 0.000 0.654 139 V HN 0.390 nan 8.190 nan 0.000 0.451 140 E N 0.250 120.450 120.200 -0.000 0.000 2.110 140 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 140 E C 2.291 178.885 176.600 -0.010 0.000 0.988 140 E CA 1.350 57.749 56.400 -0.002 0.000 0.804 140 E CB -0.332 29.366 29.700 -0.004 0.000 0.745 140 E HN 0.621 nan 8.360 nan 0.000 0.458 141 A N 0.657 123.483 122.820 0.010 0.000 1.897 141 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 141 A C 2.118 179.766 177.584 0.107 0.000 1.181 141 A CA 1.143 53.197 52.037 0.027 0.000 0.620 141 A CB -0.379 18.667 19.000 0.078 0.000 0.821 141 A HN 0.130 nan 8.150 nan 0.000 0.443 142 M N -0.862 118.817 119.600 0.132 0.000 2.080 142 M HA -0.215 4.264 4.480 -0.000 0.000 0.260 142 M C 2.168 178.554 176.300 0.143 0.000 1.068 142 M CA 2.070 57.475 55.300 0.175 0.000 1.109 142 M CB -0.380 32.192 32.600 -0.047 0.000 1.342 142 M HN 0.625 nan 8.290 nan 0.000 0.405 143 E N 0.493 120.713 120.200 0.034 0.000 2.130 143 E HA -0.232 4.117 4.350 -0.000 0.000 0.196 143 E C 1.892 178.485 176.600 -0.011 0.000 0.998 143 E CA 1.237 57.646 56.400 0.015 0.000 0.806 143 E CB 0.049 29.753 29.700 0.006 0.000 0.738 143 E HN 0.453 nan 8.360 nan 0.000 0.459 144 R N -0.807 119.627 120.500 -0.110 0.000 2.285 144 R HA -0.088 4.252 4.340 -0.000 0.000 0.213 144 R C 1.255 177.350 176.300 -0.342 0.000 1.068 144 R CA 0.660 56.605 56.100 -0.259 0.000 1.004 144 R CB -0.046 30.015 30.300 -0.398 0.000 0.873 144 R HN 0.219 nan 8.270 nan 0.000 0.467 145 F N -0.312 119.641 119.950 0.005 0.000 2.765 145 F HA 0.215 4.741 4.527 -0.000 0.000 0.302 145 F C 1.632 177.443 175.800 0.018 0.000 1.111 145 F CA -0.215 57.792 58.000 0.012 0.000 1.359 145 F CB 0.075 39.081 39.000 0.011 0.000 1.097 145 F HN -0.061 nan 8.300 nan 0.000 0.577 146 G N -0.366 108.514 108.800 0.133 0.000 2.537 146 G HA2 0.539 4.499 3.960 -0.000 0.000 0.297 146 G HA3 0.539 4.499 3.960 -0.000 0.000 0.297 146 G C -0.546 174.397 174.900 0.072 0.000 1.310 146 G CA -0.090 45.070 45.100 0.100 0.000 1.027 146 G HN 0.192 nan 8.290 nan 0.000 0.505 147 S N -2.141 113.599 115.700 0.068 0.000 2.671 147 S HA 0.424 4.894 4.470 -0.000 0.000 0.277 147 S C 0.829 175.464 174.600 0.059 0.000 1.165 147 S CA -0.860 57.373 58.200 0.055 0.000 0.822 147 S CB 1.929 65.159 63.200 0.051 0.000 1.150 147 S HN 0.515 nan 8.310 nan 0.000 0.479 148 R N 1.062 121.589 120.500 0.045 0.000 2.105 148 R HA -0.131 4.209 4.340 -0.000 0.000 0.239 148 R C 1.340 177.669 176.300 0.048 0.000 1.135 148 R CA 2.060 58.185 56.100 0.042 0.000 0.967 148 R CB -0.606 29.706 30.300 0.019 0.000 0.861 148 R HN 0.842 nan 8.270 nan 0.000 0.442 149 N N -1.092 117.635 118.700 0.045 0.000 2.336 149 N HA 0.036 4.776 4.740 -0.000 0.000 0.189 149 N C 0.957 176.504 175.510 0.061 0.000 1.113 149 N CA 0.939 54.018 53.050 0.048 0.000 0.858 149 N CB 0.853 39.362 38.487 0.038 0.000 0.970 149 N HN 0.257 nan 8.380 nan 0.000 0.471 150 G N -0.231 108.609 108.800 0.067 0.000 2.234 150 G HA2 -0.321 3.638 3.960 -0.000 0.000 0.235 150 G HA3 -0.321 3.638 3.960 -0.000 0.000 0.235 150 G C -0.057 174.881 174.900 0.063 0.000 0.997 150 G CA 0.146 45.284 45.100 0.064 0.000 0.623 150 G HN 0.592 nan 8.290 nan 0.000 0.514 151 K N 2.364 122.805 120.400 0.068 0.000 2.451 151 K HA 0.373 4.693 4.320 -0.000 0.000 0.280 151 K C 0.856 177.506 176.600 0.084 0.000 1.020 151 K CA 0.710 57.042 56.287 0.075 0.000 1.008 151 K CB 0.123 32.663 32.500 0.066 0.000 0.917 151 K HN 0.424 nan 8.250 nan 0.000 0.478 152 T N 0.532 115.142 114.554 0.094 0.000 2.889 152 T HA 0.099 4.448 4.350 -0.000 0.000 0.291 152 T C 1.233 175.999 174.700 0.111 0.000 0.995 152 T CA -0.494 61.676 62.100 0.116 0.000 1.092 152 T CB 1.471 70.406 68.868 0.112 0.000 0.954 152 T HN 0.554 nan 8.240 nan 0.000 0.506 153 S N 1.746 117.540 115.700 0.158 0.000 2.436 153 S HA 0.138 4.608 4.470 -0.000 0.000 0.228 153 S C 0.539 175.200 174.600 0.102 0.000 1.014 153 S CA 0.115 58.401 58.200 0.144 0.000 0.950 153 S CB -0.312 63.003 63.200 0.191 0.000 0.784 153 S HN 0.771 nan 8.310 nan 0.000 0.504 154 K N 0.657 121.086 120.400 0.048 0.000 2.443 154 K HA 0.412 4.732 4.320 -0.000 0.000 0.251 154 K C -1.219 175.316 176.600 -0.109 0.000 0.972 154 K CA -0.824 55.409 56.287 -0.090 0.000 0.833 154 K CB 1.879 34.213 32.500 -0.276 0.000 1.317 154 K HN -0.059 nan 8.250 nan 0.000 0.441 155 K N 2.772 123.118 120.400 -0.089 0.000 2.378 155 K HA 0.128 4.448 4.320 -0.000 0.000 0.288 155 K C -0.472 176.088 176.600 -0.066 0.000 1.057 155 K CA -0.245 56.015 56.287 -0.044 0.000 0.971 155 K CB 0.285 32.769 32.500 -0.026 0.000 0.975 155 K HN 0.380 nan 8.250 nan 0.000 0.475 156 I N 5.369 125.939 120.570 -0.001 0.000 2.297 156 I HA 0.109 4.279 4.170 -0.000 0.000 0.291 156 I C 0.495 176.711 176.117 0.164 0.000 1.033 156 I CA -0.381 60.943 61.300 0.040 0.000 1.253 156 I CB 0.394 38.433 38.000 0.064 0.000 1.396 156 I HN 0.634 nan 8.210 nan 0.000 0.476 157 T N 3.736 118.362 114.554 0.119 0.000 2.932 157 T HA 0.702 5.052 4.350 -0.000 0.000 0.289 157 T C -0.029 174.757 174.700 0.144 0.000 1.039 157 T CA -0.756 61.418 62.100 0.123 0.000 1.024 157 T CB 2.196 71.094 68.868 0.051 0.000 1.090 157 T HN 0.294 nan 8.240 nan 0.000 0.496 158 I N 2.501 123.114 120.570 0.072 0.000 2.256 158 I HA 0.318 4.488 4.170 -0.000 0.000 0.294 158 I C 1.601 177.723 176.117 0.009 0.000 1.127 158 I CA -0.722 60.573 61.300 -0.007 0.000 1.247 158 I CB 0.501 38.320 38.000 -0.302 0.000 1.460 158 I HN 0.960 nan 8.210 nan 0.000 0.511 159 A N 4.149 127.005 122.820 0.061 0.000 1.930 159 A HA -0.101 4.218 4.320 -0.000 0.000 0.217 159 A C 0.738 178.360 177.584 0.064 0.000 1.175 159 A CA 1.409 53.481 52.037 0.058 0.000 0.627 159 A CB -0.111 18.931 19.000 0.070 0.000 0.815 159 A HN 0.657 nan 8.150 nan 0.000 0.443 160 D N -3.036 117.424 120.400 0.101 0.000 2.655 160 D HA 0.527 5.166 4.640 -0.000 0.000 0.229 160 D C -1.169 175.181 176.300 0.083 0.000 1.229 160 D CA 0.111 54.183 54.000 0.120 0.000 0.807 160 D CB 1.927 42.863 40.800 0.227 0.000 1.514 160 D HN 0.523 nan 8.370 nan 0.000 0.444 161 C N 0.743 119.978 119.300 -0.108 0.000 3.285 161 C HA 1.112 5.572 4.460 -0.000 0.000 0.325 161 C C 0.093 174.662 174.990 -0.702 0.000 1.304 161 C CA -0.032 58.692 59.018 -0.490 0.000 1.319 161 C CB 1.118 28.793 27.740 -0.108 0.000 1.640 161 C HN 0.826 nan 8.230 nan 0.000 0.477 162 G N 0.430 108.520 108.800 -1.184 0.000 2.348 162 G HA2 0.521 4.481 3.960 -0.000 0.000 0.296 162 G HA3 0.521 4.481 3.960 -0.000 0.000 0.296 162 G C -2.326 172.439 174.900 -0.225 0.000 1.258 162 G CA -0.449 44.360 45.100 -0.484 0.000 0.868 162 G HN 1.078 nan 8.290 nan 0.000 0.488 163 Q N -0.543 119.304 119.800 0.078 0.000 2.245 163 Q HA 0.670 5.009 4.340 -0.000 0.000 0.256 163 Q C 0.284 176.440 176.000 0.260 0.000 0.942 163 Q CA -0.651 55.240 55.803 0.147 0.000 0.896 163 Q CB 1.632 30.411 28.738 0.068 0.000 1.272 163 Q HN 0.436 nan 8.270 nan 0.000 0.442 164 L N 1.741 123.102 121.223 0.231 0.000 2.262 164 L HA 0.250 4.589 4.340 -0.000 0.000 0.197 164 L C 0.538 177.458 176.870 0.083 0.000 1.073 164 L CA 0.441 55.374 54.840 0.155 0.000 0.800 164 L CB 0.215 42.351 42.059 0.128 0.000 0.987 164 L HN 0.722 nan 8.230 nan 0.000 0.470 165 E N 0.000 120.244 120.200 0.073 0.000 2.725 165 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 165 E CA 0.000 56.428 56.400 0.047 0.000 0.976 165 E CB 0.000 29.720 29.700 0.033 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440