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 1rmp_1_A DATA FIRST_RESID 4 DATA SEQUENCE GEELFTGVVP ILVELDGDVN GHKFSVSGEG EGDATYGKLT LKFICTTGKL DATA SEQUENCE PVPXPTLVTT LXXXVQCFSR YPDHMKQHDF FKSAMPEGYV QERTIFFKDD DATA SEQUENCE GNYKTRAEVK FEGDTLVNRI ELKGIDFKED GNILGHKLEY NYNSHNVYIM DATA SEQUENCE ADKQKNGIKV NFKIRHNIED GSVQLADHYQ QNTPIGDGPV LLPDNHYLST DATA SEQUENCE QSALSKDPNE KRDHMVLLEF VTAAGI 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 4 G C 0.000 174.997 174.900 0.161 0.000 0.946 4 G CA 0.000 45.155 45.100 0.091 0.000 0.502 5 E N 0.815 121.086 120.200 0.118 0.000 2.051 5 E HA -0.081 4.268 4.350 -0.002 0.000 0.192 5 E C 2.438 179.100 176.600 0.103 0.000 0.991 5 E CA 1.780 58.265 56.400 0.141 0.000 0.799 5 E CB 0.006 29.740 29.700 0.058 0.000 0.748 5 E HN 0.498 nan 8.360 nan 0.000 0.449 6 E N 0.294 120.508 120.200 0.023 0.000 2.401 6 E HA -0.145 4.204 4.350 -0.002 0.000 0.199 6 E C 1.631 178.188 176.600 -0.071 0.000 1.023 6 E CA 0.944 57.336 56.400 -0.014 0.000 0.859 6 E CB -0.412 29.265 29.700 -0.037 0.000 0.780 6 E HN 0.085 nan 8.360 nan 0.000 0.523 7 L N -1.469 119.666 121.223 -0.146 0.000 2.592 7 L HA 0.317 4.656 4.340 -0.002 0.000 0.227 7 L C 0.657 177.268 176.870 -0.432 0.000 1.127 7 L CA 0.589 55.214 54.840 -0.359 0.000 0.884 7 L CB -0.169 41.550 42.059 -0.566 0.000 1.065 7 L HN 0.384 nan 8.230 nan 0.000 0.457 8 F N -1.822 118.156 119.950 0.046 0.000 2.724 8 F HA 0.112 4.638 4.527 -0.002 0.000 0.310 8 F C 1.982 177.828 175.800 0.077 0.000 1.107 8 F CA 0.114 58.154 58.000 0.068 0.000 1.218 8 F CB -0.578 38.416 39.000 -0.010 0.000 1.042 8 F HN -0.008 nan 8.300 nan 0.000 0.540 9 T N -2.207 112.449 114.554 0.171 0.000 3.139 9 T HA 0.265 4.614 4.350 -0.002 0.000 0.267 9 T C 1.073 175.851 174.700 0.130 0.000 1.164 9 T CA 0.875 63.054 62.100 0.132 0.000 1.075 9 T CB -0.351 68.560 68.868 0.073 0.000 0.904 9 T HN 0.280 nan 8.240 nan 0.000 0.540 10 G N -0.026 108.869 108.800 0.159 0.000 2.947 10 G HA2 0.536 4.495 3.960 -0.002 0.000 0.293 10 G HA3 0.536 4.495 3.960 -0.002 0.000 0.293 10 G C -1.325 173.692 174.900 0.195 0.000 1.243 10 G CA -0.659 44.527 45.100 0.143 0.000 0.802 10 G HN 0.185 nan 8.290 nan 0.000 0.560 11 V N 0.245 120.245 119.914 0.143 0.000 2.583 11 V HA 0.499 4.619 4.120 -0.002 0.000 0.287 11 V C -0.124 176.080 176.094 0.184 0.000 1.051 11 V CA -0.290 62.099 62.300 0.148 0.000 1.010 11 V CB 1.119 32.985 31.823 0.072 0.000 0.988 11 V HN 0.448 nan 8.190 nan 0.000 0.478 12 V N 6.853 126.921 119.914 0.256 0.000 2.531 12 V HA 0.416 4.535 4.120 -0.002 0.000 0.301 12 V C -2.254 173.939 176.094 0.165 0.000 1.034 12 V CA -1.796 60.683 62.300 0.298 0.000 0.865 12 V CB 2.255 34.421 31.823 0.572 0.000 0.995 12 V HN 0.750 nan 8.190 nan 0.000 0.424 13 P HA 0.329 nan 4.420 nan 0.000 0.269 13 P C -0.974 176.340 177.300 0.024 0.000 1.209 13 P CA 0.136 63.257 63.100 0.034 0.000 0.776 13 P CB 1.198 32.922 31.700 0.041 0.000 0.876 14 I N 2.266 122.807 120.570 -0.049 0.000 2.582 14 I HA 0.392 4.561 4.170 -0.002 0.000 0.292 14 I C -0.061 176.021 176.117 -0.059 0.000 1.066 14 I CA -0.921 60.349 61.300 -0.049 0.000 1.053 14 I CB 2.084 40.016 38.000 -0.112 0.000 1.241 14 I HN 0.112 nan 8.210 nan 0.000 0.421 15 L N 6.128 127.333 121.223 -0.030 0.000 2.346 15 L HA 0.726 5.065 4.340 -0.002 0.000 0.276 15 L C -0.949 175.922 176.870 0.002 0.000 1.006 15 L CA -0.981 53.843 54.840 -0.026 0.000 0.817 15 L CB 2.266 44.317 42.059 -0.013 0.000 1.272 15 L HN 0.262 nan 8.230 nan 0.000 0.421 16 V N 1.000 120.929 119.914 0.025 0.000 2.656 16 V HA 0.717 4.836 4.120 -0.002 0.000 0.307 16 V C -0.084 176.057 176.094 0.078 0.000 1.051 16 V CA -0.572 61.779 62.300 0.086 0.000 0.893 16 V CB 1.715 33.672 31.823 0.223 0.000 0.999 16 V HN 0.846 nan 8.190 nan 0.000 0.426 17 E N 4.447 124.679 120.200 0.053 0.000 2.218 17 E HA 0.739 5.088 4.350 -0.002 0.000 0.263 17 E C -1.526 175.079 176.600 0.008 0.000 0.879 17 E CA -0.553 55.865 56.400 0.029 0.000 0.762 17 E CB 2.169 31.874 29.700 0.008 0.000 1.166 17 E HN 0.623 nan 8.360 nan 0.000 0.415 18 L N 1.942 123.160 121.223 -0.009 0.000 2.346 18 L HA 0.697 5.036 4.340 -0.002 0.000 0.274 18 L C -1.552 175.214 176.870 -0.173 0.000 1.007 18 L CA -0.586 54.211 54.840 -0.072 0.000 0.818 18 L CB 2.065 44.095 42.059 -0.048 0.000 1.284 18 L HN 0.648 nan 8.230 nan 0.000 0.424 19 D N 3.951 124.211 120.400 -0.234 0.000 2.421 19 D HA 0.521 5.160 4.640 -0.002 0.000 0.254 19 D C -0.161 175.867 176.300 -0.454 0.000 1.238 19 D CA -0.041 53.766 54.000 -0.320 0.000 0.919 19 D CB 2.173 42.865 40.800 -0.180 0.000 1.152 19 D HN 0.775 nan 8.370 nan 0.000 0.552 20 G N 0.535 108.777 108.800 -0.930 0.000 2.473 20 G HA2 0.472 4.431 3.960 -0.002 0.000 0.321 20 G HA3 0.472 4.431 3.960 -0.002 0.000 0.321 20 G C -1.065 173.537 174.900 -0.496 0.000 1.200 20 G CA -0.438 44.149 45.100 -0.855 0.000 0.963 20 G HN 0.182 nan 8.290 nan 0.000 0.483 21 D N 0.996 121.379 120.400 -0.028 0.000 2.346 21 D HA 0.278 4.918 4.640 -0.002 0.000 0.255 21 D C -0.841 175.592 176.300 0.222 0.000 1.276 21 D CA -0.299 53.782 54.000 0.136 0.000 0.941 21 D CB 1.395 42.222 40.800 0.045 0.000 1.199 21 D HN 0.109 nan 8.370 nan 0.000 0.537 22 V N 4.284 124.385 119.914 0.312 0.000 2.364 22 V HA 0.236 4.355 4.120 -0.002 0.000 0.272 22 V C 0.537 176.760 176.094 0.215 0.000 1.036 22 V CA -0.560 61.850 62.300 0.183 0.000 0.880 22 V CB 0.690 32.486 31.823 -0.045 0.000 0.991 22 V HN 0.636 nan 8.190 nan 0.000 0.460 23 N N 4.566 123.413 118.700 0.245 0.000 2.721 23 N HA -0.219 4.520 4.740 -0.002 0.000 0.249 23 N C 1.132 176.753 175.510 0.185 0.000 1.072 23 N CA 1.627 54.823 53.050 0.243 0.000 0.710 23 N CB -1.029 37.621 38.487 0.273 0.000 0.993 23 N HN 1.301 nan 8.380 nan 0.000 0.547 24 G N -2.063 106.802 108.800 0.109 0.000 2.253 24 G HA2 -0.366 3.593 3.960 -0.002 0.000 0.251 24 G HA3 -0.366 3.593 3.960 -0.002 0.000 0.251 24 G C -0.097 174.759 174.900 -0.074 0.000 0.998 24 G CA 0.465 45.558 45.100 -0.012 0.000 0.621 24 G HN 0.680 nan 8.290 nan 0.000 0.524 25 H N 1.980 121.095 119.070 0.074 0.000 2.944 25 H HA 0.526 5.081 4.556 -0.002 0.000 0.278 25 H C 0.769 176.215 175.328 0.197 0.000 1.083 25 H CA 0.336 56.435 56.048 0.085 0.000 1.479 25 H CB 0.584 30.357 29.762 0.018 0.000 1.486 25 H HN 0.353 nan 8.280 nan 0.000 0.493 26 K N 3.230 123.770 120.400 0.234 0.000 2.098 26 K HA 0.467 4.787 4.320 -0.002 0.000 0.257 26 K C -0.739 176.101 176.600 0.401 0.000 0.999 26 K CA -0.532 55.906 56.287 0.251 0.000 0.924 26 K CB 1.018 33.568 32.500 0.084 0.000 1.028 26 K HN 0.500 nan 8.250 nan 0.000 0.466 27 F N -3.012 116.942 119.950 0.006 0.000 2.799 27 F HA 0.460 4.986 4.527 -0.002 0.000 0.316 27 F C -1.443 174.355 175.800 -0.003 0.000 1.155 27 F CA -1.075 56.927 58.000 0.004 0.000 0.916 27 F CB 0.972 39.972 39.000 0.000 0.000 1.294 27 F HN 0.282 nan 8.300 nan 0.000 0.447 28 S N 0.771 116.504 115.700 0.054 0.000 2.548 28 S HA 0.855 5.324 4.470 -0.002 0.000 0.286 28 S C -1.420 173.226 174.600 0.078 0.000 1.098 28 S CA -0.796 57.370 58.200 -0.058 0.000 0.930 28 S CB 2.155 65.335 63.200 -0.033 0.000 1.070 28 S HN 0.671 nan 8.310 nan 0.000 0.480 29 V N 1.697 121.642 119.914 0.051 0.000 2.656 29 V HA 0.721 4.840 4.120 -0.002 0.000 0.307 29 V C -0.279 175.890 176.094 0.124 0.000 1.051 29 V CA -0.586 61.794 62.300 0.134 0.000 0.893 29 V CB 1.965 33.889 31.823 0.167 0.000 0.999 29 V HN 0.799 nan 8.190 nan 0.000 0.426 30 S N 2.195 117.981 115.700 0.144 0.000 2.519 30 S HA 0.829 5.298 4.470 -0.002 0.000 0.309 30 S C -0.086 174.590 174.600 0.127 0.000 1.100 30 S CA -0.174 58.091 58.200 0.110 0.000 1.059 30 S CB 1.329 64.562 63.200 0.056 0.000 1.008 30 S HN 1.168 nan 8.310 nan 0.000 0.478 31 G N 2.791 111.651 108.800 0.100 0.000 2.542 31 G HA2 0.674 4.633 3.960 -0.002 0.000 0.311 31 G HA3 0.674 4.633 3.960 -0.002 0.000 0.311 31 G C -1.471 173.286 174.900 -0.238 0.000 1.298 31 G CA -0.517 44.493 45.100 -0.151 0.000 0.973 31 G HN 0.613 nan 8.290 nan 0.000 0.487 32 E N -0.652 119.338 120.200 -0.350 0.000 2.343 32 E HA 0.739 5.088 4.350 -0.002 0.000 0.270 32 E C -0.027 176.396 176.600 -0.295 0.000 0.895 32 E CA -0.592 55.665 56.400 -0.238 0.000 0.767 32 E CB 2.754 32.365 29.700 -0.148 0.000 1.248 32 E HN 0.943 nan 8.360 nan 0.000 0.440 33 G N 1.055 109.723 108.800 -0.220 0.000 2.320 33 G HA2 0.320 4.279 3.960 -0.002 0.000 0.296 33 G HA3 0.320 4.279 3.960 -0.002 0.000 0.296 33 G C -1.807 172.975 174.900 -0.196 0.000 1.306 33 G CA -0.837 44.130 45.100 -0.222 0.000 0.836 33 G HN 0.521 nan 8.290 nan 0.000 0.517 34 E N -0.940 119.132 120.200 -0.214 0.000 2.317 34 E HA 0.691 5.040 4.350 -0.002 0.000 0.270 34 E C -0.142 176.243 176.600 -0.358 0.000 0.885 34 E CA -1.078 55.189 56.400 -0.221 0.000 0.760 34 E CB 2.492 32.121 29.700 -0.118 0.000 1.227 34 E HN 0.976 nan 8.360 nan 0.000 0.434 35 G N 0.696 109.151 108.800 -0.576 0.000 2.473 35 G HA2 0.405 4.364 3.960 -0.002 0.000 0.321 35 G HA3 0.405 4.364 3.960 -0.002 0.000 0.321 35 G C -1.299 173.473 174.900 -0.213 0.000 1.200 35 G CA -0.491 44.119 45.100 -0.817 0.000 0.963 35 G HN 0.507 nan 8.290 nan 0.000 0.483 36 D N 0.990 121.380 120.400 -0.016 0.000 2.375 36 D HA 0.404 5.043 4.640 -0.002 0.000 0.259 36 D C 1.156 177.606 176.300 0.250 0.000 1.235 36 D CA -0.291 53.813 54.000 0.175 0.000 0.924 36 D CB 1.342 42.193 40.800 0.086 0.000 1.143 36 D HN 0.342 nan 8.370 nan 0.000 0.529 37 A N 2.283 125.331 122.820 0.380 0.000 2.125 37 A HA -0.111 4.208 4.320 -0.002 0.000 0.219 37 A C 1.896 179.577 177.584 0.162 0.000 1.156 37 A CA 1.341 53.507 52.037 0.216 0.000 0.671 37 A CB -0.235 18.799 19.000 0.055 0.000 0.794 37 A HN 0.520 nan 8.150 nan 0.000 0.459 38 T N -2.172 112.483 114.554 0.167 0.000 2.915 38 T HA -0.048 4.301 4.350 -0.002 0.000 0.269 38 T C 1.292 176.066 174.700 0.124 0.000 1.071 38 T CA 1.952 64.130 62.100 0.131 0.000 1.132 38 T CB -0.393 68.546 68.868 0.118 0.000 0.878 38 T HN 0.879 nan 8.240 nan 0.000 0.479 39 Y N -0.352 120.033 120.300 0.142 0.000 2.719 39 Y HA 0.587 5.136 4.550 -0.002 0.000 0.251 39 Y C 1.555 177.579 175.900 0.207 0.000 1.159 39 Y CA -0.384 57.815 58.100 0.165 0.000 1.166 39 Y CB -0.534 38.038 38.460 0.186 0.000 1.219 39 Y HN 0.369 nan 8.280 nan 0.000 0.551 40 G N 1.104 109.994 108.800 0.150 0.000 2.321 40 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.287 40 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.287 40 G C 0.164 175.070 174.900 0.010 0.000 1.018 40 G CA 0.756 45.924 45.100 0.113 0.000 0.855 40 G HN 0.749 nan 8.290 nan 0.000 0.507 41 K N -0.355 120.020 120.400 -0.041 0.000 2.183 41 K HA 0.646 4.966 4.320 -0.002 0.000 0.274 41 K C -0.157 176.242 176.600 -0.334 0.000 1.009 41 K CA -0.737 55.343 56.287 -0.346 0.000 0.888 41 K CB 0.509 32.898 32.500 -0.185 0.000 1.078 41 K HN 0.161 nan 8.250 nan 0.000 0.459 42 L N 2.839 123.806 121.223 -0.428 0.000 2.341 42 L HA 0.344 4.683 4.340 -0.002 0.000 0.278 42 L C -0.578 176.116 176.870 -0.293 0.000 1.005 42 L CA -0.368 54.261 54.840 -0.351 0.000 0.818 42 L CB 2.309 44.200 42.059 -0.280 0.000 1.259 42 L HN 0.598 nan 8.230 nan 0.000 0.418 43 T N 4.791 119.190 114.554 -0.259 0.000 2.977 43 T HA 0.530 4.879 4.350 -0.002 0.000 0.346 43 T C -0.635 173.943 174.700 -0.203 0.000 1.140 43 T CA -0.368 61.617 62.100 -0.193 0.000 1.040 43 T CB 0.396 69.169 68.868 -0.158 0.000 1.046 43 T HN 0.102 nan 8.240 nan 0.000 0.494 44 L N 2.547 123.658 121.223 -0.186 0.000 2.341 44 L HA 0.666 5.005 4.340 -0.002 0.000 0.267 44 L C -0.106 176.511 176.870 -0.421 0.000 1.009 44 L CA -0.888 53.733 54.840 -0.365 0.000 0.819 44 L CB 2.214 43.984 42.059 -0.482 0.000 1.323 44 L HN 0.375 nan 8.230 nan 0.000 0.425 45 K N 2.215 122.260 120.400 -0.592 0.000 2.376 45 K HA 0.533 4.852 4.320 -0.002 0.000 0.257 45 K C -1.566 174.727 176.600 -0.511 0.000 0.939 45 K CA -0.368 55.712 56.287 -0.344 0.000 0.809 45 K CB 1.391 33.793 32.500 -0.164 0.000 1.121 45 K HN 0.251 nan 8.250 nan 0.000 0.425 46 F N 3.724 123.717 119.950 0.072 0.000 2.507 46 F HA 0.578 5.104 4.527 -0.001 0.000 0.327 46 F C 0.364 176.225 175.800 0.102 0.000 1.068 46 F CA -0.888 57.153 58.000 0.068 0.000 0.965 46 F CB 1.437 40.473 39.000 0.059 0.000 1.192 46 F HN 0.198 nan 8.300 nan 0.000 0.476 47 I N 1.826 122.544 120.570 0.247 0.000 2.534 47 I HA 0.199 4.368 4.170 -0.002 0.000 0.288 47 I C -1.112 175.101 176.117 0.159 0.000 1.077 47 I CA -0.637 60.772 61.300 0.181 0.000 1.051 47 I CB 1.896 39.958 38.000 0.104 0.000 1.234 47 I HN 0.593 nan 8.210 nan 0.000 0.425 48 C N 5.202 124.591 119.300 0.148 0.000 2.555 48 C HA 0.195 4.654 4.460 -0.002 0.000 0.385 48 C C 1.856 176.910 174.990 0.105 0.000 1.296 48 C CA 0.182 59.284 59.018 0.139 0.000 1.757 48 C CB -0.457 27.357 27.740 0.123 0.000 2.445 48 C HN 0.971 nan 8.230 nan 0.000 0.571 49 T N 0.693 115.305 114.554 0.096 0.000 3.067 49 T HA -0.068 4.281 4.350 -0.002 0.000 0.257 49 T C 1.326 176.064 174.700 0.063 0.000 1.105 49 T CA 1.226 63.366 62.100 0.067 0.000 1.104 49 T CB -0.390 68.509 68.868 0.050 0.000 0.925 49 T HN 0.840 nan 8.240 nan 0.000 0.498 50 T N -1.751 112.854 114.554 0.086 0.000 3.129 50 T HA 0.571 4.920 4.350 -0.002 0.000 0.251 50 T C 1.442 176.186 174.700 0.074 0.000 1.117 50 T CA 0.346 62.495 62.100 0.081 0.000 1.034 50 T CB -0.225 68.711 68.868 0.113 0.000 0.968 50 T HN 0.829 nan 8.240 nan 0.000 0.526 51 G N 0.938 109.779 108.800 0.067 0.000 2.433 51 G HA2 0.305 4.264 3.960 -0.002 0.000 0.211 51 G HA3 0.305 4.264 3.960 -0.002 0.000 0.211 51 G C -0.214 174.710 174.900 0.040 0.000 1.214 51 G CA -0.137 44.991 45.100 0.047 0.000 1.271 51 G HN 0.791 nan 8.290 nan 0.000 0.503 52 K N -0.369 120.044 120.400 0.022 0.000 2.156 52 K HA 0.885 5.204 4.320 -0.002 0.000 0.254 52 K C -0.339 176.241 176.600 -0.032 0.000 0.950 52 K CA -0.257 56.023 56.287 -0.012 0.000 0.849 52 K CB 1.634 34.109 32.500 -0.041 0.000 1.100 52 K HN 1.303 nan 8.250 nan 0.000 0.434 53 L N 3.559 124.741 121.223 -0.068 0.000 2.371 53 L HA 0.356 4.695 4.340 -0.002 0.000 0.272 53 L C -0.921 175.838 176.870 -0.184 0.000 1.124 53 L CA -1.329 53.414 54.840 -0.162 0.000 0.816 53 L CB 1.723 43.694 42.059 -0.145 0.000 1.129 53 L HN 0.738 nan 8.230 nan 0.000 0.448 54 P HA -0.005 nan 4.420 nan 0.000 0.224 54 P C -0.129 177.043 177.300 -0.213 0.000 1.157 54 P CA 0.613 63.560 63.100 -0.254 0.000 0.799 54 P CB 0.244 31.718 31.700 -0.377 0.000 0.809 55 V N -4.847 114.843 119.914 -0.374 0.000 3.103 55 V HA 0.613 4.732 4.120 -0.002 0.000 0.318 55 V C -2.765 173.180 176.094 -0.247 0.000 1.114 55 V CA -3.161 58.858 62.300 -0.468 0.000 1.020 55 V CB 0.589 32.123 31.823 -0.481 0.000 1.085 55 V HN -0.263 nan 8.190 nan 0.000 0.446 59 T N -1.327 113.358 114.554 0.219 0.000 3.252 59 T HA 0.203 4.552 4.350 -0.002 0.000 0.250 59 T C 1.046 175.988 174.700 0.405 0.000 1.123 59 T CA 0.361 62.672 62.100 0.352 0.000 1.006 59 T CB -0.311 68.680 68.868 0.206 0.000 0.992 59 T HN 0.104 nan 8.240 nan 0.000 0.547 60 L N -0.325 121.030 121.223 0.221 0.000 2.858 60 L HA 0.308 4.647 4.340 -0.002 0.000 0.251 60 L C 2.155 179.037 176.870 0.021 0.000 1.149 60 L CA -0.190 54.717 54.840 0.112 0.000 0.955 60 L CB 0.169 42.229 42.059 0.003 0.000 1.289 60 L HN 0.078 nan 8.230 nan 0.000 0.542 61 V N 0.651 120.582 119.914 0.027 0.000 2.219 61 V HA -0.340 3.779 4.120 -0.002 0.000 0.248 61 V C 2.779 178.838 176.094 -0.059 0.000 1.053 61 V CA 2.924 65.126 62.300 -0.162 0.000 1.009 61 V CB -1.033 30.517 31.823 -0.454 0.000 0.636 61 V HN 0.680 nan 8.190 nan 0.000 0.445 62 T N -2.451 112.180 114.554 0.128 0.000 2.778 62 T HA -0.244 4.105 4.350 -0.002 0.000 0.269 62 T C 1.686 176.496 174.700 0.184 0.000 1.050 62 T CA 2.160 64.381 62.100 0.201 0.000 1.137 62 T CB -0.803 68.315 68.868 0.416 0.000 0.860 62 T HN 0.505 nan 8.240 nan 0.000 0.468 63 T N 1.860 116.514 114.554 0.167 0.000 2.896 63 T HA 0.278 4.627 4.350 -0.002 0.000 0.263 63 T C 0.978 175.704 174.700 0.043 0.000 1.050 63 T CA 0.376 62.547 62.100 0.118 0.000 1.140 63 T CB -0.343 68.583 68.868 0.096 0.000 0.877 63 T HN 0.322 nan 8.240 nan 0.000 0.457 69 Q N 0.506 120.268 119.800 -0.062 0.000 2.541 69 Q HA -0.029 4.310 4.340 -0.002 0.000 0.215 69 Q C 1.880 177.589 176.000 -0.487 0.000 0.977 69 Q CA 1.490 57.063 55.803 -0.383 0.000 0.934 69 Q CB -0.010 28.249 28.738 -0.799 0.000 0.988 69 Q HN 1.100 nan 8.270 nan 0.000 0.521 70 C N -2.122 117.034 119.300 -0.241 0.000 2.576 70 C HA 0.170 4.629 4.460 -0.002 0.000 0.267 70 C C 1.372 175.905 174.990 -0.762 0.000 1.364 70 C CA -0.592 58.202 59.018 -0.373 0.000 1.723 70 C CB -1.330 26.218 27.740 -0.319 0.000 1.778 70 C HN 0.235 nan 8.230 nan 0.000 0.572 71 F N 1.948 121.689 119.950 -0.349 0.000 2.732 71 F HA 0.229 4.755 4.527 -0.002 0.000 0.303 71 F C 1.552 177.254 175.800 -0.164 0.000 1.110 71 F CA 0.011 57.830 58.000 -0.302 0.000 1.355 71 F CB -0.316 38.581 39.000 -0.171 0.000 1.081 71 F HN 0.045 nan 8.300 nan 0.000 0.565 72 S N 0.746 116.438 115.700 -0.015 0.000 2.573 72 S HA 0.097 4.566 4.470 -0.002 0.000 0.277 72 S C 0.477 175.156 174.600 0.131 0.000 1.346 72 S CA -0.489 57.739 58.200 0.047 0.000 1.034 72 S CB 0.570 63.793 63.200 0.037 0.000 0.879 72 S HN 0.269 nan 8.310 nan 0.000 0.528 73 R N 1.449 121.991 120.500 0.069 0.000 2.221 73 R HA 0.257 4.596 4.340 -0.002 0.000 0.327 73 R C -1.699 174.635 176.300 0.056 0.000 1.033 73 R CA -0.259 55.901 56.100 0.100 0.000 0.887 73 R CB 0.281 30.624 30.300 0.072 0.000 1.057 73 R HN 0.564 nan 8.270 nan 0.000 0.455 74 Y N 5.663 125.952 120.300 -0.019 0.000 2.331 74 Y HA 0.332 4.881 4.550 -0.002 0.000 0.338 74 Y C -1.774 174.081 175.900 -0.074 0.000 0.976 74 Y CA -2.437 55.632 58.100 -0.052 0.000 1.137 74 Y CB 1.508 39.937 38.460 -0.052 0.000 1.172 74 Y HN 0.607 nan 8.280 nan 0.000 0.478 75 P HA -0.073 nan 4.420 nan 0.000 0.269 75 P C 0.469 177.743 177.300 -0.043 0.000 1.211 75 P CA 0.253 63.324 63.100 -0.048 0.000 0.781 75 P CB 0.845 32.462 31.700 -0.137 0.000 0.877 76 D N 0.498 120.931 120.400 0.055 0.000 2.265 76 D HA -0.220 4.419 4.640 -0.002 0.000 0.208 76 D C 1.363 177.692 176.300 0.049 0.000 0.977 76 D CA 1.248 55.281 54.000 0.056 0.000 0.871 76 D CB -0.143 40.705 40.800 0.080 0.000 0.925 76 D HN 0.516 nan 8.370 nan 0.000 0.485 77 H N -1.165 117.916 119.070 0.018 0.000 2.539 77 H HA 0.166 4.721 4.556 -0.002 0.000 0.267 77 H C 1.145 176.478 175.328 0.007 0.000 0.982 77 H CA 0.230 56.283 56.048 0.008 0.000 1.146 77 H CB -0.250 29.519 29.762 0.011 0.000 1.382 77 H HN 0.289 nan 8.280 nan 0.000 0.577 78 M N 0.399 119.766 119.600 -0.389 0.000 2.313 78 M HA 0.137 4.616 4.480 -0.002 0.000 0.273 78 M C 1.378 177.619 176.300 -0.100 0.000 1.049 78 M CA -0.203 54.970 55.300 -0.212 0.000 1.004 78 M CB 0.653 33.115 32.600 -0.229 0.000 1.461 78 M HN -0.091 nan 8.290 nan 0.000 0.514 79 K N 0.951 121.297 120.400 -0.090 0.000 2.242 79 K HA -0.208 4.111 4.320 -0.002 0.000 0.206 79 K C 1.217 177.697 176.600 -0.199 0.000 1.045 79 K CA 1.483 57.706 56.287 -0.105 0.000 0.930 79 K CB -0.390 32.066 32.500 -0.073 0.000 0.726 79 K HN 0.500 nan 8.250 nan 0.000 0.462 80 Q N -0.189 119.432 119.800 -0.299 0.000 2.515 80 Q HA -0.046 4.293 4.340 -0.002 0.000 0.214 80 Q C 0.632 176.357 176.000 -0.458 0.000 0.971 80 Q CA 0.768 56.347 55.803 -0.372 0.000 0.952 80 Q CB -0.037 28.454 28.738 -0.412 0.000 0.999 80 Q HN 0.384 nan 8.270 nan 0.000 0.524 81 H N -1.028 117.988 119.070 -0.089 0.000 2.923 81 H HA 0.148 4.703 4.556 -0.002 0.000 0.268 81 H C -0.381 174.902 175.328 -0.076 0.000 1.148 81 H CA -0.340 55.666 56.048 -0.069 0.000 1.146 81 H CB 0.633 30.283 29.762 -0.186 0.000 1.607 81 H HN 0.168 nan 8.280 nan 0.000 0.566 82 D N 1.088 121.328 120.400 -0.266 0.000 2.359 82 D HA -0.069 4.570 4.640 -0.002 0.000 0.250 82 D C 0.772 176.935 176.300 -0.229 0.000 1.264 82 D CA -0.274 53.351 54.000 -0.626 0.000 0.911 82 D CB 0.039 40.290 40.800 -0.915 0.000 1.056 82 D HN 0.117 nan 8.370 nan 0.000 0.499 83 F N 4.488 124.218 119.950 -0.366 0.000 2.317 83 F HA 0.039 4.566 4.527 -0.001 0.000 0.293 83 F C 1.286 176.857 175.800 -0.382 0.000 1.085 83 F CA 0.534 58.295 58.000 -0.399 0.000 1.390 83 F CB -0.272 38.405 39.000 -0.538 0.000 1.077 83 F HN 0.212 nan 8.300 nan 0.000 0.517 84 F N 1.307 121.028 119.950 -0.382 0.000 2.202 84 F HA -0.124 4.402 4.527 -0.002 0.000 0.301 84 F C 2.120 177.796 175.800 -0.206 0.000 1.082 84 F CA 1.556 59.273 58.000 -0.472 0.000 1.313 84 F CB -0.863 38.006 39.000 -0.218 0.000 1.024 84 F HN -0.041 nan 8.300 nan 0.000 0.495 85 K N -0.256 120.115 120.400 -0.047 0.000 2.334 85 K HA 0.032 4.351 4.320 -0.002 0.000 0.195 85 K C 2.143 178.758 176.600 0.025 0.000 1.045 85 K CA 0.897 57.224 56.287 0.066 0.000 1.004 85 K CB -0.091 32.427 32.500 0.030 0.000 0.837 85 K HN 0.239 nan 8.250 nan 0.000 0.510 86 S N 1.033 116.677 115.700 -0.094 0.000 2.447 86 S HA -0.038 4.431 4.470 -0.002 0.000 0.233 86 S C 1.637 176.214 174.600 -0.038 0.000 1.006 86 S CA 0.697 58.869 58.200 -0.047 0.000 0.957 86 S CB -0.065 63.125 63.200 -0.016 0.000 0.773 86 S HN 0.203 nan 8.310 nan 0.000 0.507 87 A N 1.593 124.342 122.820 -0.119 0.000 2.797 87 A HA 0.583 4.902 4.320 -0.002 0.000 0.287 87 A C 0.282 177.902 177.584 0.060 0.000 1.369 87 A CA -0.534 51.484 52.037 -0.032 0.000 0.968 87 A CB -0.335 18.601 19.000 -0.106 0.000 1.069 87 A HN 0.447 nan 8.150 nan 0.000 0.571 88 M N 0.062 119.713 119.600 0.084 0.000 2.724 88 M HA 0.375 4.854 4.480 -0.002 0.000 0.310 88 M C -1.998 174.340 176.300 0.064 0.000 1.217 88 M CA -2.332 53.042 55.300 0.124 0.000 0.894 88 M CB 1.344 34.087 32.600 0.238 0.000 1.719 88 M HN -0.016 nan 8.290 nan 0.000 0.479 89 P HA 0.094 nan 4.420 nan 0.000 0.255 89 P C 0.242 177.611 177.300 0.114 0.000 1.248 89 P CA 0.669 63.854 63.100 0.142 0.000 0.807 89 P CB 0.319 32.012 31.700 -0.010 0.000 1.150 90 E N 0.606 120.844 120.200 0.063 0.000 2.209 90 E HA 0.110 4.459 4.350 -0.002 0.000 0.196 90 E C 1.352 177.973 176.600 0.036 0.000 0.993 90 E CA 1.263 57.692 56.400 0.049 0.000 0.819 90 E CB -0.632 29.095 29.700 0.045 0.000 0.745 90 E HN 0.375 nan 8.360 nan 0.000 0.477 91 G N -0.569 108.244 108.800 0.023 0.000 2.631 91 G HA2 -0.031 3.928 3.960 -0.002 0.000 0.504 91 G HA3 -0.031 3.928 3.960 -0.002 0.000 0.504 91 G C -1.119 173.789 174.900 0.014 0.000 1.306 91 G CA -0.566 44.484 45.100 -0.084 0.000 0.897 91 G HN 0.295 nan 8.290 nan 0.000 0.520 92 Y N -3.765 116.549 120.300 0.023 0.000 2.624 92 Y HA 0.751 5.300 4.550 -0.001 0.000 0.334 92 Y C -0.493 175.465 175.900 0.097 0.000 1.155 92 Y CA -1.521 56.612 58.100 0.055 0.000 1.046 92 Y CB 0.772 39.218 38.460 -0.022 0.000 1.316 92 Y HN 0.899 nan 8.280 nan 0.000 0.457 93 V N 2.601 122.760 119.914 0.409 0.000 2.472 93 V HA 0.449 4.568 4.120 -0.002 0.000 0.290 93 V C -0.648 175.666 176.094 0.367 0.000 1.037 93 V CA -0.594 61.887 62.300 0.302 0.000 0.908 93 V CB 1.524 33.461 31.823 0.191 0.000 0.985 93 V HN 0.825 nan 8.190 nan 0.000 0.454 94 Q N 3.554 123.542 119.800 0.314 0.000 2.339 94 Q HA 0.474 4.813 4.340 -0.002 0.000 0.268 94 Q C -0.828 175.294 176.000 0.204 0.000 1.027 94 Q CA -0.459 55.524 55.803 0.300 0.000 0.759 94 Q CB 1.420 30.378 28.738 0.367 0.000 1.244 94 Q HN 0.800 nan 8.270 nan 0.000 0.464 95 E N 2.776 123.081 120.200 0.175 0.000 2.212 95 E HA 0.601 4.950 4.350 -0.002 0.000 0.270 95 E C -1.031 175.648 176.600 0.131 0.000 0.956 95 E CA -0.820 55.659 56.400 0.131 0.000 0.825 95 E CB 2.139 31.903 29.700 0.106 0.000 1.167 95 E HN 0.425 nan 8.360 nan 0.000 0.400 96 R N 0.742 121.301 120.500 0.098 0.000 2.629 96 R HA 0.346 4.685 4.340 -0.002 0.000 0.266 96 R C -1.671 174.632 176.300 0.005 0.000 1.051 96 R CA -0.437 55.711 56.100 0.080 0.000 0.895 96 R CB 2.019 32.381 30.300 0.103 0.000 1.246 96 R HN 0.527 nan 8.270 nan 0.000 0.459 97 T N 4.616 119.146 114.554 -0.039 0.000 2.815 97 T HA 0.455 4.804 4.350 -0.002 0.000 0.289 97 T C -0.108 174.349 174.700 -0.404 0.000 1.000 97 T CA -0.468 61.502 62.100 -0.216 0.000 0.958 97 T CB 0.585 69.298 68.868 -0.257 0.000 0.944 97 T HN 0.324 nan 8.240 nan 0.000 0.442 98 I N 3.432 123.698 120.570 -0.507 0.000 2.353 98 I HA 0.402 4.571 4.170 -0.002 0.000 0.293 98 I C -0.654 174.974 176.117 -0.815 0.000 0.992 98 I CA -0.646 60.193 61.300 -0.769 0.000 1.268 98 I CB 0.910 38.388 38.000 -0.869 0.000 1.387 98 I HN 0.532 nan 8.210 nan 0.000 0.478 99 F N 5.836 125.507 119.950 -0.465 0.000 2.388 99 F HA 0.421 4.947 4.527 -0.001 0.000 0.358 99 F C -0.207 175.347 175.800 -0.409 0.000 1.122 99 F CA -0.524 57.293 58.000 -0.304 0.000 1.056 99 F CB 0.900 39.846 39.000 -0.090 0.000 1.155 99 F HN 0.213 nan 8.300 nan 0.000 0.461 100 F N 2.659 122.623 119.950 0.022 0.000 2.404 100 F HA 0.333 4.859 4.527 -0.002 0.000 0.345 100 F C 0.489 176.305 175.800 0.028 0.000 1.110 100 F CA -1.085 56.925 58.000 0.018 0.000 1.130 100 F CB 0.810 39.795 39.000 -0.024 0.000 1.129 100 F HN 0.265 nan 8.300 nan 0.000 0.500 101 K N 3.033 123.536 120.400 0.173 0.000 2.524 101 K HA -0.051 4.268 4.320 -0.002 0.000 0.279 101 K C 0.219 176.868 176.600 0.082 0.000 0.993 101 K CA 0.409 56.756 56.287 0.099 0.000 1.030 101 K CB -0.062 32.482 32.500 0.073 0.000 0.891 101 K HN 0.660 nan 8.250 nan 0.000 0.488 102 D N 2.069 122.493 120.400 0.041 0.000 2.751 102 D HA -0.237 4.402 4.640 -0.002 0.000 0.233 102 D C -0.399 175.908 176.300 0.011 0.000 1.149 102 D CA 1.397 55.409 54.000 0.019 0.000 0.682 102 D CB -0.445 40.367 40.800 0.020 0.000 1.068 102 D HN 0.695 nan 8.370 nan 0.000 0.429 103 D N -2.300 118.099 120.400 -0.002 0.000 3.376 103 D HA 0.470 5.109 4.640 -0.002 0.000 0.344 103 D C 0.570 176.714 176.300 -0.259 0.000 1.428 103 D CA 0.284 54.235 54.000 -0.081 0.000 0.949 103 D CB 0.335 41.127 40.800 -0.014 0.000 1.451 103 D HN 0.038 nan 8.370 nan 0.000 0.578 104 G N -0.884 107.452 108.800 -0.773 0.000 2.509 104 G HA2 0.552 4.511 3.960 -0.002 0.000 0.269 104 G HA3 0.552 4.511 3.960 -0.002 0.000 0.269 104 G C -0.477 173.890 174.900 -0.890 0.000 1.416 104 G CA -0.083 44.202 45.100 -1.358 0.000 1.052 104 G HN 0.717 nan 8.290 nan 0.000 0.542 105 N N -3.513 114.760 118.700 -0.712 0.000 2.825 105 N HA 0.464 5.203 4.740 -0.002 0.000 0.253 105 N C -2.057 173.600 175.510 0.245 0.000 1.426 105 N CA -0.844 52.147 53.050 -0.098 0.000 0.851 105 N CB 1.332 39.630 38.487 -0.315 0.000 1.470 105 N HN 0.338 nan 8.380 nan 0.000 0.517 106 Y N -0.268 120.160 120.300 0.214 0.000 2.352 106 Y HA 0.494 5.043 4.550 -0.001 0.000 0.339 106 Y C -0.266 175.632 175.900 -0.004 0.000 0.992 106 Y CA -0.992 57.219 58.100 0.186 0.000 1.100 106 Y CB 1.863 40.465 38.460 0.236 0.000 1.192 106 Y HN 0.369 nan 8.280 nan 0.000 0.458 107 K N 2.678 123.197 120.400 0.199 0.000 2.339 107 K HA 0.500 4.819 4.320 -0.002 0.000 0.264 107 K C -0.537 176.107 176.600 0.072 0.000 0.986 107 K CA -0.579 55.755 56.287 0.077 0.000 0.866 107 K CB 1.263 33.796 32.500 0.055 0.000 1.103 107 K HN 0.734 nan 8.250 nan 0.000 0.441 108 T N -0.072 114.518 114.554 0.060 0.000 2.885 108 T HA 0.439 4.788 4.350 -0.002 0.000 0.285 108 T C -0.203 174.532 174.700 0.058 0.000 1.019 108 T CA -1.063 61.069 62.100 0.053 0.000 1.010 108 T CB 1.999 70.907 68.868 0.067 0.000 1.022 108 T HN 0.355 nan 8.240 nan 0.000 0.466 109 R N 1.587 122.116 120.500 0.048 0.000 2.607 109 R HA 0.606 4.945 4.340 -0.002 0.000 0.278 109 R C -0.968 175.366 176.300 0.058 0.000 1.637 109 R CA -0.325 55.810 56.100 0.058 0.000 1.325 109 R CB 0.779 31.106 30.300 0.045 0.000 1.211 109 R HN 0.969 nan 8.270 nan 0.000 0.565 110 A N 2.067 124.936 122.820 0.082 0.000 2.294 110 A HA 0.537 4.856 4.320 -0.002 0.000 0.330 110 A C -0.734 176.895 177.584 0.076 0.000 1.133 110 A CA -0.573 51.507 52.037 0.071 0.000 0.836 110 A CB 1.148 20.197 19.000 0.082 0.000 1.190 110 A HN 0.615 nan 8.150 nan 0.000 0.492 111 E N 0.881 121.103 120.200 0.035 0.000 2.182 111 E HA 0.509 4.858 4.350 -0.002 0.000 0.258 111 E C -1.608 174.949 176.600 -0.071 0.000 0.879 111 E CA -0.387 56.018 56.400 0.007 0.000 0.754 111 E CB 1.389 31.093 29.700 0.006 0.000 1.162 111 E HN 0.401 nan 8.360 nan 0.000 0.419 112 V N 5.388 125.186 119.914 -0.193 0.000 2.439 112 V HA 0.485 4.604 4.120 -0.002 0.000 0.282 112 V C 0.062 175.924 176.094 -0.386 0.000 1.039 112 V CA -0.050 62.032 62.300 -0.363 0.000 0.913 112 V CB 1.085 32.501 31.823 -0.679 0.000 0.983 112 V HN 0.763 nan 8.190 nan 0.000 0.460 113 K N 3.437 123.675 120.400 -0.269 0.000 2.644 113 K HA 0.562 4.881 4.320 -0.002 0.000 0.284 113 K C -1.770 174.727 176.600 -0.171 0.000 1.023 113 K CA -0.907 55.272 56.287 -0.180 0.000 0.809 113 K CB 1.087 33.541 32.500 -0.075 0.000 1.504 113 K HN 0.213 nan 8.250 nan 0.000 0.365 114 F N 0.861 120.773 119.950 -0.064 0.000 2.507 114 F HA 0.444 4.969 4.527 -0.002 0.000 0.327 114 F C -0.548 175.228 175.800 -0.040 0.000 1.068 114 F CA -0.431 57.537 58.000 -0.054 0.000 0.965 114 F CB 2.061 41.011 39.000 -0.084 0.000 1.192 114 F HN 0.389 nan 8.300 nan 0.000 0.476 115 E N 2.302 122.668 120.200 0.276 0.000 2.518 115 E HA 0.377 4.726 4.350 -0.002 0.000 0.240 115 E C 0.613 177.293 176.600 0.132 0.000 0.996 115 E CA 0.221 56.704 56.400 0.138 0.000 0.768 115 E CB 1.118 30.862 29.700 0.073 0.000 1.329 115 E HN 0.839 nan 8.360 nan 0.000 0.408 116 G N 4.563 113.409 108.800 0.078 0.000 5.426 116 G HA2 -0.397 3.562 3.960 -0.002 0.000 0.297 116 G HA3 -0.397 3.562 3.960 -0.002 0.000 0.297 116 G C 0.385 175.279 174.900 -0.009 0.000 1.422 116 G CA 0.855 45.967 45.100 0.019 0.000 0.938 116 G HN 0.577 nan 8.290 nan 0.000 0.754 117 D N -1.618 118.845 120.400 0.105 0.000 2.825 117 D HA 0.369 5.008 4.640 -0.002 0.000 0.294 117 D C 0.051 176.599 176.300 0.414 0.000 1.651 117 D CA 0.665 54.730 54.000 0.108 0.000 0.847 117 D CB -0.136 40.649 40.800 -0.025 0.000 1.389 117 D HN 0.525 nan 8.370 nan 0.000 0.426 118 T N 1.394 116.164 114.554 0.360 0.000 2.771 118 T HA 0.324 4.673 4.350 -0.002 0.000 0.281 118 T C -0.422 174.295 174.700 0.028 0.000 0.982 118 T CA -0.720 61.498 62.100 0.197 0.000 0.978 118 T CB 1.650 70.573 68.868 0.091 0.000 0.930 118 T HN 0.113 nan 8.240 nan 0.000 0.447 119 L N 5.176 126.310 121.223 -0.147 0.000 2.360 119 L HA 0.426 4.765 4.340 -0.002 0.000 0.276 119 L C -0.612 176.179 176.870 -0.132 0.000 1.121 119 L CA 0.133 54.749 54.840 -0.373 0.000 0.845 119 L CB 0.502 42.473 42.059 -0.146 0.000 1.143 119 L HN 0.414 nan 8.230 nan 0.000 0.452 120 V N 5.238 125.068 119.914 -0.141 0.000 2.555 120 V HA 0.397 4.516 4.120 -0.002 0.000 0.302 120 V C -0.126 175.933 176.094 -0.058 0.000 1.038 120 V CA -0.914 61.349 62.300 -0.062 0.000 0.887 120 V CB 2.044 33.845 31.823 -0.038 0.000 0.991 120 V HN 0.793 nan 8.190 nan 0.000 0.434 121 N N 3.025 121.716 118.700 -0.015 0.000 2.569 121 N HA 0.346 5.085 4.740 -0.002 0.000 0.254 121 N C -0.706 174.810 175.510 0.010 0.000 1.004 121 N CA -0.643 52.404 53.050 -0.004 0.000 0.904 121 N CB 0.992 39.499 38.487 0.034 0.000 1.165 121 N HN 0.545 nan 8.380 nan 0.000 0.513 122 R N 4.014 124.513 120.500 -0.002 0.000 2.196 122 R HA 0.477 4.816 4.340 -0.002 0.000 0.340 122 R C -0.649 175.654 176.300 0.005 0.000 1.043 122 R CA -0.240 55.861 56.100 0.001 0.000 0.883 122 R CB -0.172 30.125 30.300 -0.005 0.000 1.078 122 R HN 0.565 nan 8.270 nan 0.000 0.462 123 I N 2.507 123.077 120.570 -0.001 0.000 2.562 123 I HA 0.407 4.576 4.170 -0.002 0.000 0.301 123 I C 0.068 176.162 176.117 -0.037 0.000 1.003 123 I CA -0.941 60.355 61.300 -0.006 0.000 1.127 123 I CB 2.007 40.007 38.000 -0.000 0.000 1.304 123 I HN 0.324 nan 8.210 nan 0.000 0.446 124 E N 5.267 125.449 120.200 -0.030 0.000 2.199 124 E HA 0.550 4.899 4.350 -0.002 0.000 0.265 124 E C -1.367 175.198 176.600 -0.058 0.000 0.882 124 E CA -0.659 55.709 56.400 -0.054 0.000 0.759 124 E CB 3.175 32.859 29.700 -0.026 0.000 1.148 124 E HN 0.424 nan 8.360 nan 0.000 0.412 125 L N 2.414 123.571 121.223 -0.109 0.000 2.341 125 L HA 0.604 4.943 4.340 -0.002 0.000 0.267 125 L C -1.190 175.651 176.870 -0.049 0.000 1.009 125 L CA -0.655 54.130 54.840 -0.093 0.000 0.819 125 L CB 1.622 43.577 42.059 -0.173 0.000 1.323 125 L HN 0.257 nan 8.230 nan 0.000 0.425 126 K N 2.356 122.775 120.400 0.031 0.000 2.652 126 K HA 0.618 4.937 4.320 -0.002 0.000 0.249 126 K C -1.003 175.745 176.600 0.245 0.000 0.986 126 K CA -0.221 56.126 56.287 0.100 0.000 0.867 126 K CB 1.647 34.196 32.500 0.080 0.000 1.201 126 K HN 0.681 nan 8.250 nan 0.000 0.450 127 G N 4.751 113.750 108.800 0.332 0.000 2.343 127 G HA2 0.671 4.630 3.960 -0.002 0.000 0.319 127 G HA3 0.671 4.630 3.960 -0.002 0.000 0.319 127 G C -0.506 174.729 174.900 0.558 0.000 1.126 127 G CA -0.738 44.766 45.100 0.673 0.000 0.889 127 G HN 0.684 nan 8.290 nan 0.000 0.457 128 I N -1.319 119.533 120.570 0.470 0.000 3.074 128 I HA 0.612 4.781 4.170 -0.002 0.000 0.310 128 I C -0.727 175.406 176.117 0.025 0.000 1.153 128 I CA -1.087 60.361 61.300 0.247 0.000 0.993 128 I CB 2.640 40.717 38.000 0.127 0.000 1.237 128 I HN 0.440 nan 8.210 nan 0.000 0.443 129 D N 1.243 121.666 120.400 0.039 0.000 2.772 129 D HA -0.212 4.427 4.640 -0.002 0.000 0.233 129 D C -0.908 175.280 176.300 -0.187 0.000 1.143 129 D CA 1.141 55.098 54.000 -0.071 0.000 0.700 129 D CB -1.469 39.260 40.800 -0.119 0.000 1.076 129 D HN 0.419 nan 8.370 nan 0.000 0.430 130 F N 0.826 120.778 119.950 0.003 0.000 2.408 130 F HA 0.246 4.772 4.527 -0.001 0.000 0.344 130 F C 1.567 177.343 175.800 -0.039 0.000 1.112 130 F CA -0.588 57.385 58.000 -0.045 0.000 1.096 130 F CB 1.026 39.976 39.000 -0.082 0.000 1.129 130 F HN -0.427 nan 8.300 nan 0.000 0.486 131 K N 3.262 123.726 120.400 0.107 0.000 2.436 131 K HA -0.002 4.317 4.320 -0.002 0.000 0.275 131 K C 0.864 177.492 176.600 0.047 0.000 0.999 131 K CA -0.197 56.123 56.287 0.056 0.000 0.980 131 K CB 0.744 33.257 32.500 0.023 0.000 0.919 131 K HN 0.631 nan 8.250 nan 0.000 0.484 132 E N 1.855 122.076 120.200 0.035 0.000 2.110 132 E HA -0.183 4.166 4.350 -0.002 0.000 0.193 132 E C 0.725 177.323 176.600 -0.003 0.000 0.988 132 E CA 1.448 57.859 56.400 0.018 0.000 0.804 132 E CB -0.016 29.701 29.700 0.027 0.000 0.745 132 E HN 0.641 nan 8.360 nan 0.000 0.458 133 D N -0.124 120.277 120.400 0.001 0.000 2.424 133 D HA 0.140 4.779 4.640 -0.002 0.000 0.220 133 D C 0.911 177.204 176.300 -0.012 0.000 1.150 133 D CA -0.116 53.881 54.000 -0.006 0.000 0.831 133 D CB -0.327 40.474 40.800 0.002 0.000 0.981 133 D HN -0.016 nan 8.370 nan 0.000 0.500 134 G N 0.300 109.090 108.800 -0.017 0.000 2.570 134 G HA2 -0.014 3.945 3.960 -0.002 0.000 0.276 134 G HA3 -0.014 3.945 3.960 -0.002 0.000 0.276 134 G C 0.918 175.787 174.900 -0.051 0.000 1.346 134 G CA -0.551 44.537 45.100 -0.020 0.000 1.034 134 G HN 0.021 nan 8.290 nan 0.000 0.512 135 N N -0.601 118.068 118.700 -0.052 0.000 2.396 135 N HA -0.080 4.659 4.740 -0.002 0.000 0.180 135 N C 2.015 177.420 175.510 -0.176 0.000 1.028 135 N CA 0.476 53.479 53.050 -0.079 0.000 0.893 135 N CB 0.023 38.482 38.487 -0.046 0.000 0.967 135 N HN 0.318 nan 8.380 nan 0.000 0.440 136 I N 0.883 121.317 120.570 -0.227 0.000 2.272 136 I HA -0.062 4.107 4.170 -0.002 0.000 0.235 136 I C 2.215 178.034 176.117 -0.497 0.000 1.071 136 I CA 0.695 61.752 61.300 -0.406 0.000 1.374 136 I CB -1.263 36.436 38.000 -0.503 0.000 1.121 136 I HN 0.006 nan 8.210 nan 0.000 0.420 137 L N 0.818 121.835 121.223 -0.344 0.000 2.275 137 L HA -0.049 4.290 4.340 -0.002 0.000 0.215 137 L C 2.402 179.136 176.870 -0.225 0.000 1.119 137 L CA 1.099 55.742 54.840 -0.328 0.000 0.790 137 L CB -0.880 41.070 42.059 -0.181 0.000 0.919 137 L HN 0.339 nan 8.230 nan 0.000 0.443 138 G N -2.694 106.012 108.800 -0.157 0.000 2.650 138 G HA2 -0.134 3.825 3.960 -0.002 0.000 0.214 138 G HA3 -0.134 3.825 3.960 -0.002 0.000 0.214 138 G C 0.423 175.327 174.900 0.006 0.000 1.136 138 G CA -0.149 44.920 45.100 -0.051 0.000 0.789 138 G HN 0.542 nan 8.290 nan 0.000 0.536 139 H N -0.616 118.395 119.070 -0.098 0.000 2.748 139 H HA -0.108 4.447 4.556 -0.002 0.000 0.322 139 H C 0.790 176.087 175.328 -0.052 0.000 1.208 139 H CA 1.301 57.297 56.048 -0.086 0.000 1.151 139 H CB -1.234 28.476 29.762 -0.087 0.000 1.505 139 H HN 0.488 nan 8.280 nan 0.000 0.429 140 K N 0.490 120.892 120.400 0.004 0.000 2.372 140 K HA 0.265 4.584 4.320 -0.002 0.000 0.200 140 K C 0.808 177.425 176.600 0.029 0.000 1.022 140 K CA -0.052 56.249 56.287 0.023 0.000 1.125 140 K CB 0.955 33.459 32.500 0.008 0.000 0.855 140 K HN 0.149 nan 8.250 nan 0.000 0.524 141 L N 2.086 123.322 121.223 0.022 0.000 2.326 141 L HA 0.164 4.503 4.340 -0.002 0.000 0.278 141 L C 0.420 177.349 176.870 0.098 0.000 1.092 141 L CA -0.382 54.484 54.840 0.044 0.000 0.810 141 L CB 0.756 42.812 42.059 -0.006 0.000 1.153 141 L HN 0.110 nan 8.230 nan 0.000 0.439 142 E N 1.155 121.419 120.200 0.106 0.000 2.390 142 E HA -0.033 4.316 4.350 -0.002 0.000 0.261 142 E C -0.964 175.751 176.600 0.192 0.000 1.076 142 E CA -0.285 56.194 56.400 0.133 0.000 0.905 142 E CB 0.703 30.465 29.700 0.103 0.000 0.984 142 E HN 0.338 nan 8.360 nan 0.000 0.427 143 Y N 4.016 124.357 120.300 0.070 0.000 2.570 143 Y HA 0.109 4.658 4.550 -0.002 0.000 0.336 143 Y C -0.865 175.096 175.900 0.103 0.000 1.284 143 Y CA -0.361 57.789 58.100 0.083 0.000 1.761 143 Y CB -0.832 37.657 38.460 0.048 0.000 1.724 143 Y HN 0.455 nan 8.280 nan 0.000 0.455 144 N N 1.464 120.145 118.700 -0.031 0.000 2.710 144 N HA 0.212 4.951 4.740 -0.002 0.000 0.257 144 N C -2.148 173.401 175.510 0.065 0.000 1.140 144 N CA -0.908 52.126 53.050 -0.026 0.000 0.953 144 N CB 0.681 39.189 38.487 0.035 0.000 1.664 144 N HN 0.109 nan 8.380 nan 0.000 0.497 145 Y N 0.824 121.082 120.300 -0.070 0.000 2.596 145 Y HA 0.592 5.141 4.550 -0.001 0.000 0.326 145 Y C 0.102 175.991 175.900 -0.018 0.000 1.167 145 Y CA -0.474 57.619 58.100 -0.011 0.000 1.246 145 Y CB 1.396 39.850 38.460 -0.010 0.000 1.347 145 Y HN 0.662 nan 8.280 nan 0.000 0.515 146 N N -1.085 117.538 118.700 -0.129 0.000 3.184 146 N HA 0.426 5.165 4.740 -0.002 0.000 0.353 146 N C -1.634 173.684 175.510 -0.320 0.000 1.441 146 N CA -0.592 52.315 53.050 -0.239 0.000 0.723 146 N CB 1.530 39.771 38.487 -0.410 0.000 1.547 146 N HN 0.404 nan 8.380 nan 0.000 0.624 147 S N -0.469 114.904 115.700 -0.545 0.000 2.482 147 S HA 0.575 5.044 4.470 -0.002 0.000 0.303 147 S C -1.205 173.001 174.600 -0.657 0.000 1.091 147 S CA -0.577 57.387 58.200 -0.393 0.000 1.057 147 S CB 0.991 64.080 63.200 -0.185 0.000 1.031 147 S HN 0.432 nan 8.310 nan 0.000 0.485 148 H N 0.549 119.585 119.070 -0.056 0.000 2.928 148 H HA 0.499 5.054 4.556 -0.002 0.000 0.371 148 H C -1.037 174.190 175.328 -0.168 0.000 1.186 148 H CA -0.935 55.056 56.048 -0.095 0.000 1.134 148 H CB 0.869 30.587 29.762 -0.073 0.000 1.824 148 H HN 0.409 nan 8.280 nan 0.000 0.554 149 N N 0.294 118.928 118.700 -0.110 0.000 2.425 149 N HA 0.332 5.071 4.740 -0.002 0.000 0.268 149 N C -1.157 173.997 175.510 -0.595 0.000 0.991 149 N CA -0.507 52.293 53.050 -0.418 0.000 0.931 149 N CB 1.459 39.509 38.487 -0.728 0.000 1.130 149 N HN 0.242 nan 8.380 nan 0.000 0.493 150 V N 3.942 123.536 119.914 -0.533 0.000 2.368 150 V HA 0.198 4.317 4.120 -0.002 0.000 0.266 150 V C -0.553 175.292 176.094 -0.414 0.000 1.045 150 V CA -0.483 61.493 62.300 -0.540 0.000 0.899 150 V CB -0.789 30.666 31.823 -0.612 0.000 1.006 150 V HN 0.526 nan 8.190 nan 0.000 0.470 151 Y N 5.204 125.533 120.300 0.048 0.000 2.316 151 Y HA 0.613 5.162 4.550 -0.001 0.000 0.331 151 Y C 0.340 176.257 175.900 0.029 0.000 1.083 151 Y CA -0.584 57.550 58.100 0.057 0.000 1.206 151 Y CB 0.983 39.471 38.460 0.046 0.000 1.195 151 Y HN 0.444 nan 8.280 nan 0.000 0.497 152 I N 5.277 125.882 120.570 0.058 0.000 2.608 152 I HA 0.521 4.690 4.170 -0.002 0.000 0.295 152 I C -0.548 175.555 176.117 -0.023 0.000 1.049 152 I CA -0.922 60.365 61.300 -0.022 0.000 1.063 152 I CB 1.727 39.623 38.000 -0.174 0.000 1.248 152 I HN 0.545 nan 8.210 nan 0.000 0.424 153 M N 3.655 123.258 119.600 0.005 0.000 2.550 153 M HA 0.828 5.307 4.480 -0.002 0.000 0.292 153 M C -1.018 175.261 176.300 -0.036 0.000 1.221 153 M CA -0.812 54.490 55.300 0.004 0.000 0.873 153 M CB 2.105 34.721 32.600 0.026 0.000 1.727 153 M HN 0.501 nan 8.290 nan 0.000 0.459 154 A N 0.761 123.558 122.820 -0.039 0.000 2.386 154 A HA 0.431 4.750 4.320 -0.002 0.000 0.248 154 A C -0.595 176.939 177.584 -0.083 0.000 1.082 154 A CA 0.030 52.017 52.037 -0.083 0.000 0.789 154 A CB 0.142 19.108 19.000 -0.056 0.000 1.025 154 A HN 0.863 nan 8.150 nan 0.000 0.490 155 D N 0.392 120.716 120.400 -0.125 0.000 2.613 155 D HA 0.252 4.891 4.640 -0.002 0.000 0.312 155 D C 0.794 177.043 176.300 -0.086 0.000 1.202 155 D CA -0.285 53.662 54.000 -0.089 0.000 0.825 155 D CB 0.079 40.823 40.800 -0.094 0.000 1.113 155 D HN 0.511 nan 8.370 nan 0.000 0.502 156 K N 0.227 120.590 120.400 -0.062 0.000 2.127 156 K HA -0.277 4.042 4.320 -0.002 0.000 0.208 156 K C 1.979 178.558 176.600 -0.034 0.000 1.047 156 K CA 1.703 57.962 56.287 -0.047 0.000 0.927 156 K CB 0.048 32.532 32.500 -0.026 0.000 0.716 156 K HN 0.518 nan 8.250 nan 0.000 0.450 157 Q N 0.971 120.754 119.800 -0.027 0.000 2.170 157 Q HA -0.152 4.187 4.340 -0.002 0.000 0.203 157 Q C 1.038 177.028 176.000 -0.016 0.000 0.976 157 Q CA 1.392 57.186 55.803 -0.016 0.000 0.858 157 Q CB -0.147 28.584 28.738 -0.011 0.000 0.907 157 Q HN 0.241 nan 8.270 nan 0.000 0.433 158 K N 0.091 120.473 120.400 -0.030 0.000 2.373 158 K HA 0.104 4.423 4.320 -0.002 0.000 0.202 158 K C -0.201 176.378 176.600 -0.034 0.000 1.025 158 K CA 0.214 56.487 56.287 -0.022 0.000 1.115 158 K CB 0.364 32.853 32.500 -0.018 0.000 0.858 158 K HN 0.161 nan 8.250 nan 0.000 0.525 159 N N 0.411 119.077 118.700 -0.057 0.000 2.741 159 N HA -0.176 4.563 4.740 -0.002 0.000 0.250 159 N C -0.333 175.080 175.510 -0.162 0.000 1.115 159 N CA 1.042 54.051 53.050 -0.067 0.000 0.724 159 N CB -0.765 37.721 38.487 -0.001 0.000 1.090 159 N HN 0.458 nan 8.380 nan 0.000 0.558 160 G N -0.969 107.678 108.800 -0.256 0.000 3.247 160 G HA2 0.773 4.732 3.960 -0.002 0.000 0.226 160 G HA3 0.773 4.732 3.960 -0.002 0.000 0.226 160 G C -0.510 174.039 174.900 -0.585 0.000 1.220 160 G CA -0.310 44.493 45.100 -0.495 0.000 0.875 160 G HN 0.564 nan 8.290 nan 0.000 0.606 161 I N -3.254 117.011 120.570 -0.510 0.000 2.934 161 I HA 0.757 4.926 4.170 -0.002 0.000 0.306 161 I C -1.356 174.696 176.117 -0.107 0.000 1.110 161 I CA -1.276 59.821 61.300 -0.339 0.000 1.019 161 I CB 2.703 40.450 38.000 -0.420 0.000 1.227 161 I HN 0.001 nan 8.210 nan 0.000 0.434 162 K N 3.404 123.780 120.400 -0.040 0.000 2.358 162 K HA 0.658 4.977 4.320 -0.002 0.000 0.260 162 K C -1.364 175.297 176.600 0.101 0.000 0.956 162 K CA -0.625 55.692 56.287 0.049 0.000 0.834 162 K CB 2.389 34.918 32.500 0.050 0.000 1.102 162 K HN 0.579 nan 8.250 nan 0.000 0.431 163 V N 4.126 124.143 119.914 0.173 0.000 2.588 163 V HA 0.479 4.598 4.120 -0.002 0.000 0.304 163 V C -0.446 175.820 176.094 0.287 0.000 1.042 163 V CA -1.105 61.340 62.300 0.242 0.000 0.877 163 V CB 1.920 33.931 31.823 0.312 0.000 0.996 163 V HN 0.797 nan 8.190 nan 0.000 0.425 164 N N 4.230 123.110 118.700 0.300 0.000 2.371 164 N HA 0.684 5.423 4.740 -0.002 0.000 0.291 164 N C -1.278 174.397 175.510 0.275 0.000 1.053 164 N CA -0.416 52.713 53.050 0.133 0.000 0.870 164 N CB 2.988 41.482 38.487 0.011 0.000 1.503 164 N HN 0.544 nan 8.380 nan 0.000 0.485 165 F N -1.103 118.797 119.950 -0.083 0.000 2.869 165 F HA 0.751 5.277 4.527 -0.002 0.000 0.325 165 F C -0.921 174.796 175.800 -0.138 0.000 1.184 165 F CA -1.225 56.738 58.000 -0.061 0.000 0.951 165 F CB 1.030 39.964 39.000 -0.111 0.000 1.421 165 F HN 0.308 nan 8.300 nan 0.000 0.501 166 K N 0.892 121.314 120.400 0.038 0.000 2.378 166 K HA 0.671 4.990 4.320 -0.002 0.000 0.252 166 K C -1.819 174.673 176.600 -0.180 0.000 0.931 166 K CA -0.457 55.767 56.287 -0.106 0.000 0.794 166 K CB 1.390 33.878 32.500 -0.020 0.000 1.181 166 K HN 0.668 nan 8.250 nan 0.000 0.425 167 I N 4.113 124.476 120.570 -0.345 0.000 2.441 167 I HA 0.422 4.591 4.170 -0.002 0.000 0.295 167 I C -0.225 175.689 176.117 -0.339 0.000 0.994 167 I CA -0.736 60.166 61.300 -0.665 0.000 1.144 167 I CB 1.677 39.202 38.000 -0.792 0.000 1.314 167 I HN 0.607 nan 8.210 nan 0.000 0.445 168 R N 5.387 125.803 120.500 -0.141 0.000 2.295 168 R HA 0.434 4.773 4.340 -0.002 0.000 0.324 168 R C -0.676 175.516 176.300 -0.180 0.000 0.968 168 R CA -0.720 55.337 56.100 -0.073 0.000 0.837 168 R CB 1.455 31.765 30.300 0.017 0.000 1.133 168 R HN 0.499 nan 8.270 nan 0.000 0.450 169 H N 2.267 121.335 119.070 -0.004 0.000 2.488 169 H HA 0.166 4.721 4.556 -0.002 0.000 0.322 169 H C -0.343 174.987 175.328 0.003 0.000 1.078 169 H CA -0.691 55.347 56.048 -0.017 0.000 1.260 169 H CB 1.366 31.154 29.762 0.043 0.000 1.425 169 H HN 0.468 nan 8.280 nan 0.000 0.471 170 N N 2.966 121.730 118.700 0.105 0.000 2.497 170 N HA 0.140 4.879 4.740 -0.002 0.000 0.268 170 N C 0.115 175.675 175.510 0.084 0.000 1.171 170 N CA -0.064 53.030 53.050 0.073 0.000 0.948 170 N CB 1.081 39.596 38.487 0.046 0.000 1.069 170 N HN 0.390 nan 8.380 nan 0.000 0.460 171 I N 1.253 121.863 120.570 0.066 0.000 2.677 171 I HA 0.073 4.242 4.170 -0.002 0.000 0.305 171 I C 1.691 177.835 176.117 0.047 0.000 0.988 171 I CA -0.524 60.808 61.300 0.055 0.000 1.260 171 I CB 1.262 39.289 38.000 0.044 0.000 1.410 171 I HN 0.676 nan 8.210 nan 0.000 0.523 172 E N 2.015 122.240 120.200 0.043 0.000 2.418 172 E HA -0.179 4.170 4.350 -0.002 0.000 0.197 172 E C 0.509 177.127 176.600 0.030 0.000 1.026 172 E CA 0.723 57.147 56.400 0.039 0.000 0.862 172 E CB -0.182 29.541 29.700 0.039 0.000 0.799 172 E HN 0.738 nan 8.360 nan 0.000 0.518 173 D N 0.410 120.826 120.400 0.027 0.000 2.340 173 D HA 0.032 4.671 4.640 -0.002 0.000 0.220 173 D C 1.353 177.665 176.300 0.021 0.000 1.039 173 D CA 0.715 54.728 54.000 0.021 0.000 0.866 173 D CB 0.429 41.240 40.800 0.018 0.000 0.913 173 D HN 0.327 nan 8.370 nan 0.000 0.523 174 G N -0.675 108.140 108.800 0.025 0.000 2.179 174 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.220 174 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.220 174 G C 0.325 175.238 174.900 0.023 0.000 0.990 174 G CA 0.256 45.369 45.100 0.022 0.000 0.646 174 G HN 0.569 nan 8.290 nan 0.000 0.517 175 S N -1.342 114.374 115.700 0.026 0.000 2.694 175 S HA 0.816 5.285 4.470 -0.002 0.000 0.278 175 S C 0.530 175.152 174.600 0.037 0.000 1.152 175 S CA 0.219 58.435 58.200 0.028 0.000 1.010 175 S CB 1.481 64.697 63.200 0.027 0.000 1.104 175 S HN 0.862 nan 8.310 nan 0.000 0.547 176 V N 1.569 121.507 119.914 0.040 0.000 3.019 176 V HA 0.612 4.731 4.120 -0.002 0.000 0.317 176 V C -0.888 175.253 176.094 0.078 0.000 1.094 176 V CA -0.726 61.608 62.300 0.056 0.000 1.000 176 V CB 1.773 33.620 31.823 0.040 0.000 1.060 176 V HN 0.800 nan 8.190 nan 0.000 0.443 177 Q N 1.764 121.636 119.800 0.121 0.000 2.303 177 Q HA 0.500 4.839 4.340 -0.002 0.000 0.267 177 Q C -1.567 174.549 176.000 0.192 0.000 1.011 177 Q CA -0.182 55.717 55.803 0.161 0.000 0.740 177 Q CB 1.468 30.322 28.738 0.193 0.000 1.250 177 Q HN 0.723 nan 8.270 nan 0.000 0.458 178 L N 2.668 123.972 121.223 0.135 0.000 2.380 178 L HA 0.668 5.007 4.340 -0.002 0.000 0.273 178 L C -0.313 176.616 176.870 0.098 0.000 1.138 178 L CA -0.533 54.364 54.840 0.095 0.000 0.832 178 L CB 1.070 43.158 42.059 0.049 0.000 1.124 178 L HN 0.867 nan 8.230 nan 0.000 0.454 179 A N 3.733 126.573 122.820 0.032 0.000 2.536 179 A HA 0.247 4.566 4.320 -0.002 0.000 0.329 179 A C -0.479 177.083 177.584 -0.036 0.000 1.321 179 A CA -0.683 51.291 52.037 -0.106 0.000 0.804 179 A CB 0.140 19.153 19.000 0.022 0.000 1.126 179 A HN 0.645 nan 8.150 nan 0.000 0.480 180 D N 1.730 122.093 120.400 -0.061 0.000 2.401 180 D HA 0.140 4.780 4.640 -0.002 0.000 0.254 180 D C -0.574 175.615 176.300 -0.186 0.000 1.192 180 D CA 0.947 54.904 54.000 -0.072 0.000 0.885 180 D CB 0.460 41.311 40.800 0.086 0.000 1.147 180 D HN 0.538 nan 8.370 nan 0.000 0.478 181 H N 2.052 120.710 119.070 -0.686 0.000 2.476 181 H HA 0.270 4.825 4.556 -0.002 0.000 0.328 181 H C -0.776 174.096 175.328 -0.760 0.000 1.073 181 H CA -0.258 55.332 56.048 -0.764 0.000 1.229 181 H CB 0.536 29.474 29.762 -1.374 0.000 1.432 181 H HN 0.291 nan 8.280 nan 0.000 0.477 182 Y N 1.802 122.025 120.300 -0.128 0.000 2.338 182 Y HA 0.247 4.796 4.550 -0.002 0.000 0.328 182 Y C 0.191 176.103 175.900 0.021 0.000 0.965 182 Y CA -0.564 57.529 58.100 -0.011 0.000 1.208 182 Y CB 1.353 39.852 38.460 0.065 0.000 1.132 182 Y HN 0.550 nan 8.280 nan 0.000 0.469 183 Q N 3.121 123.032 119.800 0.185 0.000 2.348 183 Q HA 0.549 4.888 4.340 -0.002 0.000 0.271 183 Q C -1.560 174.556 176.000 0.193 0.000 1.067 183 Q CA -0.892 55.036 55.803 0.209 0.000 0.839 183 Q CB 2.413 31.329 28.738 0.296 0.000 1.354 183 Q HN 0.756 nan 8.270 nan 0.000 0.447 184 Q N 2.253 122.156 119.800 0.173 0.000 2.315 184 Q HA 0.429 4.768 4.340 -0.002 0.000 0.273 184 Q C -1.849 174.240 176.000 0.147 0.000 1.053 184 Q CA -0.590 55.292 55.803 0.132 0.000 0.817 184 Q CB 1.872 30.673 28.738 0.105 0.000 1.326 184 Q HN 0.711 nan 8.270 nan 0.000 0.423 185 N N 0.857 119.624 118.700 0.112 0.000 2.238 185 N HA 0.616 5.355 4.740 -0.002 0.000 0.302 185 N C -1.623 173.982 175.510 0.157 0.000 1.072 185 N CA -0.300 52.861 53.050 0.184 0.000 0.792 185 N CB 2.338 40.983 38.487 0.264 0.000 1.425 185 N HN 0.610 nan 8.380 nan 0.000 0.478 186 T N -1.980 112.730 114.554 0.260 0.000 2.900 186 T HA 0.625 4.974 4.350 -0.002 0.000 0.303 186 T C -3.093 171.807 174.700 0.333 0.000 1.142 186 T CA -2.157 60.082 62.100 0.232 0.000 1.007 186 T CB 1.949 70.900 68.868 0.139 0.000 1.156 186 T HN 0.050 nan 8.240 nan 0.000 0.490 187 P HA 0.321 nan 4.420 nan 0.000 0.268 187 P C 0.438 177.849 177.300 0.185 0.000 1.205 187 P CA -0.329 62.937 63.100 0.276 0.000 0.771 187 P CB 0.491 32.332 31.700 0.235 0.000 0.858 188 I N 0.685 121.348 120.570 0.155 0.000 3.427 188 I HA 0.074 4.243 4.170 -0.002 0.000 0.288 188 I C 1.468 177.633 176.117 0.080 0.000 1.249 188 I CA 0.690 62.053 61.300 0.105 0.000 1.421 188 I CB -0.142 37.903 38.000 0.076 0.000 1.086 188 I HN 0.453 nan 8.210 nan 0.000 0.448 189 G N -0.295 108.553 108.800 0.081 0.000 2.890 189 G HA2 0.068 4.027 3.960 -0.002 0.000 0.189 189 G HA3 0.068 4.027 3.960 -0.002 0.000 0.189 189 G C -0.282 174.655 174.900 0.062 0.000 1.342 189 G CA -0.038 45.099 45.100 0.062 0.000 1.026 189 G HN 0.049 nan 8.290 nan 0.000 0.579 190 D N -1.832 118.598 120.400 0.050 0.000 2.441 190 D HA 0.229 4.868 4.640 -0.002 0.000 0.210 190 D C 1.478 177.805 176.300 0.045 0.000 1.102 190 D CA 0.371 54.398 54.000 0.046 0.000 0.840 190 D CB 0.161 40.981 40.800 0.034 0.000 0.990 190 D HN 0.510 nan 8.370 nan 0.000 0.505 191 G N 0.631 109.459 108.800 0.046 0.000 2.716 191 G HA2 0.306 4.265 3.960 -0.002 0.000 0.251 191 G HA3 0.306 4.265 3.960 -0.002 0.000 0.251 191 G C -2.210 172.722 174.900 0.054 0.000 1.224 191 G CA -0.764 44.362 45.100 0.042 0.000 0.891 191 G HN 0.069 nan 8.290 nan 0.000 0.561 192 P HA 0.352 nan 4.420 nan 0.000 0.280 192 P C -0.172 177.175 177.300 0.078 0.000 1.244 192 P CA -0.370 62.763 63.100 0.055 0.000 0.784 192 P CB 1.400 33.121 31.700 0.036 0.000 0.913 193 V N 0.820 120.803 119.914 0.114 0.000 3.046 193 V HA 0.557 4.676 4.120 -0.002 0.000 0.316 193 V C -0.710 175.479 176.094 0.158 0.000 1.104 193 V CA -1.191 61.218 62.300 0.183 0.000 1.006 193 V CB 1.673 33.742 31.823 0.409 0.000 1.058 193 V HN 0.086 nan 8.190 nan 0.000 0.440 194 L N 2.802 124.136 121.223 0.185 0.000 2.260 194 L HA 0.485 4.824 4.340 -0.002 0.000 0.289 194 L C -0.037 176.885 176.870 0.086 0.000 1.057 194 L CA 0.065 54.967 54.840 0.104 0.000 0.811 194 L CB 0.681 42.768 42.059 0.048 0.000 1.184 194 L HN 0.557 nan 8.230 nan 0.000 0.429 195 L N 6.993 128.231 121.223 0.025 0.000 2.313 195 L HA 0.354 4.693 4.340 -0.002 0.000 0.282 195 L C -1.646 175.263 176.870 0.064 0.000 1.092 195 L CA -1.500 53.319 54.840 -0.036 0.000 0.831 195 L CB 0.771 42.799 42.059 -0.051 0.000 1.159 195 L HN 0.474 nan 8.230 nan 0.000 0.442 196 P HA 0.194 nan 4.420 nan 0.000 0.277 196 P C -1.002 176.328 177.300 0.051 0.000 1.271 196 P CA -0.533 62.691 63.100 0.207 0.000 0.795 196 P CB 1.258 33.143 31.700 0.309 0.000 1.101 197 D N -0.584 119.646 120.400 -0.284 0.000 2.432 197 D HA 0.209 4.848 4.640 -0.002 0.000 0.258 197 D C -0.132 176.153 176.300 -0.026 0.000 1.146 197 D CA -0.316 53.529 54.000 -0.259 0.000 1.015 197 D CB 0.229 40.688 40.800 -0.569 0.000 1.107 197 D HN 0.161 nan 8.370 nan 0.000 0.529 198 N N 1.389 120.095 118.700 0.011 0.000 2.438 198 N HA 0.120 4.859 4.740 -0.002 0.000 0.267 198 N C -0.216 175.398 175.510 0.173 0.000 1.222 198 N CA 0.272 53.373 53.050 0.085 0.000 0.930 198 N CB 0.108 38.635 38.487 0.066 0.000 1.083 198 N HN 0.424 nan 8.380 nan 0.000 0.476 199 H N 0.021 119.128 119.070 0.060 0.000 3.393 199 H HA 0.508 5.063 4.556 -0.002 0.000 0.302 199 H C -1.103 174.342 175.328 0.195 0.000 1.650 199 H CA -0.739 55.345 56.048 0.061 0.000 1.208 199 H CB 0.982 30.693 29.762 -0.084 0.000 1.770 199 H HN 0.436 nan 8.280 nan 0.000 0.662 200 Y N -0.781 119.516 120.300 -0.005 0.000 2.624 200 Y HA 0.610 5.159 4.550 -0.002 0.000 0.334 200 Y C -2.090 173.707 175.900 -0.173 0.000 1.155 200 Y CA -1.439 56.540 58.100 -0.202 0.000 1.046 200 Y CB 1.025 39.324 38.460 -0.268 0.000 1.316 200 Y HN 0.534 nan 8.280 nan 0.000 0.457 201 L N 2.617 123.805 121.223 -0.058 0.000 2.295 201 L HA 0.635 4.974 4.340 -0.002 0.000 0.285 201 L C 0.156 177.012 176.870 -0.023 0.000 1.035 201 L CA -1.016 53.756 54.840 -0.113 0.000 0.806 201 L CB 1.853 43.817 42.059 -0.159 0.000 1.214 201 L HN 0.769 nan 8.230 nan 0.000 0.426 202 S N 1.365 117.058 115.700 -0.012 0.000 2.499 202 S HA 0.540 5.009 4.470 -0.002 0.000 0.279 202 S C -0.219 174.373 174.600 -0.014 0.000 1.219 202 S CA -0.399 57.819 58.200 0.031 0.000 1.062 202 S CB 0.840 64.087 63.200 0.078 0.000 0.978 202 S HN 0.731 nan 8.310 nan 0.000 0.489 203 T N 2.908 117.452 114.554 -0.017 0.000 2.893 203 T HA 0.674 5.023 4.350 -0.002 0.000 0.293 203 T C -1.447 173.280 174.700 0.045 0.000 1.027 203 T CA -0.761 61.344 62.100 0.008 0.000 0.988 203 T CB 1.499 70.353 68.868 -0.022 0.000 1.043 203 T HN 0.761 nan 8.240 nan 0.000 0.461 204 Q N 1.943 121.794 119.800 0.084 0.000 2.289 204 Q HA 0.732 5.071 4.340 -0.002 0.000 0.270 204 Q C -1.429 174.641 176.000 0.117 0.000 1.038 204 Q CA -0.990 54.872 55.803 0.099 0.000 0.812 204 Q CB 2.122 30.916 28.738 0.093 0.000 1.300 204 Q HN 0.624 nan 8.270 nan 0.000 0.427 205 S N 0.825 116.589 115.700 0.107 0.000 2.634 205 S HA 0.958 5.427 4.470 -0.002 0.000 0.296 205 S C -1.110 173.522 174.600 0.053 0.000 1.104 205 S CA -0.771 57.452 58.200 0.038 0.000 0.920 205 S CB 1.938 65.078 63.200 -0.099 0.000 1.111 205 S HN 0.854 nan 8.310 nan 0.000 0.493 206 A N 1.689 124.518 122.820 0.016 0.000 2.353 206 A HA 0.751 5.070 4.320 -0.002 0.000 0.299 206 A C -0.979 176.597 177.584 -0.013 0.000 1.089 206 A CA -0.647 51.406 52.037 0.026 0.000 0.736 206 A CB 0.436 19.472 19.000 0.060 0.000 1.195 206 A HN 0.731 nan 8.150 nan 0.000 0.447 207 L N 2.182 123.367 121.223 -0.064 0.000 2.331 207 L HA 0.828 5.167 4.340 -0.002 0.000 0.275 207 L C 0.624 177.526 176.870 0.052 0.000 1.022 207 L CA -0.355 54.408 54.840 -0.129 0.000 0.812 207 L CB 2.003 43.730 42.059 -0.554 0.000 1.257 207 L HN 0.949 nan 8.230 nan 0.000 0.435 208 S N 0.789 116.636 115.700 0.246 0.000 2.703 208 S HA 0.692 5.161 4.470 -0.002 0.000 0.273 208 S C -1.224 173.564 174.600 0.314 0.000 1.178 208 S CA -1.028 57.370 58.200 0.330 0.000 0.838 208 S CB 2.214 65.522 63.200 0.180 0.000 1.178 208 S HN 0.431 nan 8.310 nan 0.000 0.494 209 K N 0.337 120.865 120.400 0.214 0.000 2.350 209 K HA 0.568 4.887 4.320 -0.002 0.000 0.241 209 K C -1.769 175.030 176.600 0.332 0.000 0.994 209 K CA -0.641 55.786 56.287 0.233 0.000 0.839 209 K CB 1.523 34.065 32.500 0.070 0.000 1.244 209 K HN 0.685 nan 8.250 nan 0.000 0.443 210 D N 2.471 123.223 120.400 0.586 0.000 2.317 210 D HA 0.158 4.797 4.640 -0.002 0.000 0.234 210 D C -1.647 174.669 176.300 0.027 0.000 1.112 210 D CA -1.982 52.068 54.000 0.082 0.000 0.840 210 D CB 1.350 41.991 40.800 -0.265 0.000 1.078 210 D HN 0.244 nan 8.370 nan 0.000 0.486 211 P HA -0.083 nan 4.420 nan 0.000 0.226 211 P C -0.000 177.289 177.300 -0.017 0.000 1.146 211 P CA 0.674 63.782 63.100 0.015 0.000 0.773 211 P CB 0.445 32.154 31.700 0.015 0.000 0.772 212 N N -0.074 118.593 118.700 -0.055 0.000 2.433 212 N HA 0.111 4.850 4.740 -0.002 0.000 0.270 212 N C -0.388 175.056 175.510 -0.110 0.000 1.354 212 N CA -0.084 52.928 53.050 -0.063 0.000 0.889 212 N CB 0.862 39.318 38.487 -0.052 0.000 1.285 212 N HN 0.159 nan 8.380 nan 0.000 0.503 213 E N 1.213 121.310 120.200 -0.171 0.000 2.129 213 E HA 0.256 4.605 4.350 -0.002 0.000 0.268 213 E C 0.353 176.887 176.600 -0.109 0.000 0.900 213 E CA -0.402 55.845 56.400 -0.255 0.000 0.755 213 E CB 0.763 30.016 29.700 -0.745 0.000 1.117 213 E HN -0.234 nan 8.360 nan 0.000 0.410 214 K N 3.241 123.607 120.400 -0.057 0.000 2.404 214 K HA 0.209 4.528 4.320 -0.002 0.000 0.194 214 K C 0.047 176.661 176.600 0.023 0.000 1.023 214 K CA 0.159 56.442 56.287 -0.006 0.000 1.094 214 K CB 0.232 32.726 32.500 -0.010 0.000 0.841 214 K HN 0.404 nan 8.250 nan 0.000 0.523 215 R N 0.673 121.192 120.500 0.031 0.000 2.691 215 R HA 0.219 4.558 4.340 -0.002 0.000 0.259 215 R C -0.243 176.158 176.300 0.167 0.000 1.048 215 R CA -0.904 55.237 56.100 0.070 0.000 1.086 215 R CB 0.655 30.985 30.300 0.051 0.000 1.166 215 R HN -0.073 nan 8.270 nan 0.000 0.526 216 D N 1.913 122.386 120.400 0.123 0.000 2.458 216 D HA 0.007 4.646 4.640 -0.002 0.000 0.243 216 D C -0.216 176.209 176.300 0.209 0.000 1.146 216 D CA 1.004 55.075 54.000 0.119 0.000 0.877 216 D CB 0.436 41.269 40.800 0.055 0.000 1.176 216 D HN 0.528 nan 8.370 nan 0.000 0.461 217 H N 0.479 119.578 119.070 0.049 0.000 2.933 217 H HA 0.545 5.100 4.556 -0.001 0.000 0.310 217 H C -1.457 173.967 175.328 0.160 0.000 1.351 217 H CA -1.097 55.013 56.048 0.103 0.000 1.137 217 H CB 1.437 31.241 29.762 0.071 0.000 1.853 217 H HN 0.374 nan 8.280 nan 0.000 0.539 218 M N 2.358 122.122 119.600 0.273 0.000 2.215 218 M HA 0.315 4.794 4.480 -0.002 0.000 0.251 218 M C -2.071 174.435 176.300 0.343 0.000 0.987 218 M CA -0.566 54.900 55.300 0.277 0.000 1.025 218 M CB 1.364 34.148 32.600 0.308 0.000 2.064 218 M HN 0.376 nan 8.290 nan 0.000 0.473 219 V N 5.469 125.559 119.914 0.293 0.000 2.498 219 V HA 0.500 4.619 4.120 -0.002 0.000 0.279 219 V C -0.403 175.790 176.094 0.165 0.000 1.048 219 V CA -0.409 62.010 62.300 0.199 0.000 0.967 219 V CB 1.512 33.433 31.823 0.163 0.000 0.988 219 V HN 0.810 nan 8.190 nan 0.000 0.473 220 L N 6.071 127.369 121.223 0.125 0.000 2.401 220 L HA 0.800 5.139 4.340 -0.002 0.000 0.266 220 L C -1.494 175.372 176.870 -0.007 0.000 0.991 220 L CA -0.726 54.160 54.840 0.076 0.000 0.818 220 L CB 1.962 44.103 42.059 0.137 0.000 1.321 220 L HN 0.577 nan 8.230 nan 0.000 0.413 221 L N 3.750 124.947 121.223 -0.043 0.000 2.365 221 L HA 0.684 5.023 4.340 -0.002 0.000 0.273 221 L C -1.006 175.759 176.870 -0.175 0.000 1.000 221 L CA 0.215 54.983 54.840 -0.120 0.000 0.819 221 L CB 1.753 43.782 42.059 -0.051 0.000 1.284 221 L HN 0.851 nan 8.230 nan 0.000 0.418 222 E N 3.310 123.296 120.200 -0.357 0.000 2.390 222 E HA 0.517 4.866 4.350 -0.002 0.000 0.277 222 E C -2.014 174.259 176.600 -0.545 0.000 0.939 222 E CA -0.598 55.628 56.400 -0.290 0.000 0.769 222 E CB 1.600 31.192 29.700 -0.180 0.000 1.251 222 E HN 0.483 nan 8.360 nan 0.000 0.450 223 F N 1.680 121.611 119.950 -0.031 0.000 2.529 223 F HA 0.533 5.059 4.527 -0.002 0.000 0.320 223 F C -0.720 175.057 175.800 -0.038 0.000 1.118 223 F CA -0.622 57.361 58.000 -0.027 0.000 0.915 223 F CB 2.190 41.178 39.000 -0.020 0.000 1.161 223 F HN 0.157 nan 8.300 nan 0.000 0.445 224 V N 2.094 122.076 119.914 0.113 0.000 2.623 224 V HA 0.620 4.739 4.120 -0.002 0.000 0.304 224 V C -0.648 175.449 176.094 0.004 0.000 1.054 224 V CA -0.648 61.668 62.300 0.025 0.000 0.882 224 V CB 2.068 33.862 31.823 -0.047 0.000 1.002 224 V HN 0.794 nan 8.190 nan 0.000 0.424 225 T N 3.294 117.824 114.554 -0.039 0.000 2.876 225 T HA 0.760 5.109 4.350 -0.002 0.000 0.289 225 T C 0.008 174.581 174.700 -0.213 0.000 1.014 225 T CA -0.321 61.722 62.100 -0.095 0.000 0.986 225 T CB 1.926 70.763 68.868 -0.051 0.000 1.021 225 T HN 0.984 nan 8.240 nan 0.000 0.458 226 A N 1.807 124.402 122.820 -0.375 0.000 2.316 226 A HA 0.941 5.260 4.320 -0.002 0.000 0.284 226 A C 0.215 177.566 177.584 -0.389 0.000 1.115 226 A CA -0.233 51.507 52.037 -0.495 0.000 0.812 226 A CB 0.310 18.672 19.000 -1.064 0.000 1.064 226 A HN 1.248 nan 8.150 nan 0.000 0.489 227 A N -0.304 122.227 122.820 -0.480 0.000 2.594 227 A HA 0.798 5.117 4.320 -0.002 0.000 0.307 227 A C 0.583 177.791 177.584 -0.627 0.000 1.203 227 A CA -0.005 51.739 52.037 -0.487 0.000 0.644 227 A CB -0.183 18.548 19.000 -0.448 0.000 1.349 227 A HN 2.630 nan 8.150 nan 0.000 0.510 228 G N -1.254 107.311 108.800 -0.391 0.000 2.144 228 G HA2 0.094 4.053 3.960 -0.002 0.000 0.218 228 G HA3 0.094 4.053 3.960 -0.002 0.000 0.218 228 G C 0.030 174.961 174.900 0.051 0.000 0.988 228 G CA 0.692 45.744 45.100 -0.080 0.000 0.659 228 G HN 2.205 nan 8.290 nan 0.000 0.522 229 I N 0.000 120.598 120.570 0.047 0.000 2.984 229 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 229 I CA 0.000 61.363 61.300 0.105 0.000 1.566 229 I CB 0.000 38.044 38.000 0.073 0.000 1.214 229 I HN 0.000 nan 8.210 nan 0.000 0.494