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 3pns_1_J DATA FIRST_RESID 9 DATA SEQUENCE TVFHLGVTEA DLNGATLAII PGDPARVQKI AELXDNPVFL ASHREYTVYR DATA SEQUENCE AELDGQSVVV CSTGIGGPST SIAVEELAQL GVRTFLRVGT TGAIQPHVNV DATA SEQUENCE GDXIVTTGSV RLDGASLHFA PXEFPAVPDF DVATAXKAAA QESGATVHXG DATA SEQUENCE VTASSDTFYP GQERYDTFTG RVVRRFQGSX KEWQDXGVLN FEXESATLLT DATA SEQUENCE XCASSGLKAG CVAGVIINRT QXXXXXXXXL KETEARSIKV VVEAARKXL 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 9 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.709 174.700 0.015 0.000 1.109 9 T CA 0.000 62.101 62.100 0.002 0.000 1.349 9 T CB 0.000 68.859 68.868 -0.016 0.000 0.612 10 V N 1.528 121.457 119.914 0.024 0.000 3.096 10 V HA 0.472 4.592 4.120 0.000 0.000 0.306 10 V C 1.475 177.602 176.094 0.055 0.000 1.088 10 V CA -0.203 62.133 62.300 0.061 0.000 1.129 10 V CB 0.129 31.988 31.823 0.059 0.000 1.014 10 V HN 0.756 nan 8.190 nan 0.000 0.486 11 F N 1.778 121.694 119.950 -0.056 0.000 2.146 11 F HA -0.020 4.507 4.527 0.000 0.000 0.298 11 F C 2.013 177.623 175.800 -0.317 0.000 1.096 11 F CA 2.494 60.386 58.000 -0.181 0.000 1.275 11 F CB -0.079 38.806 39.000 -0.191 0.000 1.008 11 F HN 0.798 nan 8.300 nan 0.000 0.480 12 H N -1.409 117.689 119.070 0.048 0.000 2.460 12 H HA 0.200 4.756 4.556 0.000 0.000 0.297 12 H C 2.143 177.475 175.328 0.006 0.000 1.023 12 H CA 1.016 57.069 56.048 0.010 0.000 1.321 12 H CB -0.181 29.641 29.762 0.099 0.000 1.455 12 H HN 0.122 nan 8.280 nan 0.000 0.539 13 L N -0.526 120.734 121.223 0.062 0.000 2.156 13 L HA 0.097 4.438 4.340 0.000 0.000 0.208 13 L C 1.169 178.137 176.870 0.163 0.000 1.095 13 L CA 0.980 55.858 54.840 0.065 0.000 0.770 13 L CB -0.366 41.669 42.059 -0.039 0.000 0.914 13 L HN 0.606 nan 8.230 nan 0.000 0.439 14 G N 1.047 109.889 108.800 0.070 0.000 2.182 14 G HA2 -0.207 3.753 3.960 0.000 0.000 0.248 14 G HA3 -0.207 3.753 3.960 0.000 0.000 0.248 14 G C 0.008 174.943 174.900 0.059 0.000 1.042 14 G CA 0.251 45.398 45.100 0.079 0.000 0.775 14 G HN 0.317 nan 8.290 nan 0.000 0.501 15 V N -2.881 117.041 119.914 0.013 0.000 3.040 15 V HA 0.990 5.110 4.120 0.000 0.000 0.312 15 V C 0.312 176.399 176.094 -0.012 0.000 1.115 15 V CA -0.009 62.282 62.300 -0.015 0.000 0.998 15 V CB 1.784 33.585 31.823 -0.038 0.000 1.042 15 V HN 1.196 nan 8.190 nan 0.000 0.433 16 T N -1.848 112.696 114.554 -0.017 0.000 2.937 16 T HA 0.486 4.836 4.350 0.000 0.000 0.283 16 T C 0.818 175.511 174.700 -0.012 0.000 1.012 16 T CA 0.342 62.436 62.100 -0.010 0.000 0.997 16 T CB 1.875 70.736 68.868 -0.011 0.000 1.136 16 T HN 0.946 nan 8.240 nan 0.000 0.551 17 E N 0.261 120.457 120.200 -0.006 0.000 2.085 17 E HA -0.150 4.200 4.350 0.000 0.000 0.194 17 E C 2.282 178.875 176.600 -0.013 0.000 0.994 17 E CA 1.340 57.736 56.400 -0.007 0.000 0.801 17 E CB -0.578 29.121 29.700 -0.002 0.000 0.743 17 E HN 0.765 nan 8.360 nan 0.000 0.453 18 A N 1.161 123.974 122.820 -0.013 0.000 1.933 18 A HA -0.215 4.105 4.320 0.000 0.000 0.218 18 A C 1.794 179.365 177.584 -0.022 0.000 1.175 18 A CA 1.754 53.782 52.037 -0.015 0.000 0.628 18 A CB -0.516 18.477 19.000 -0.012 0.000 0.814 18 A HN 0.276 nan 8.150 nan 0.000 0.444 19 D N 0.120 120.503 120.400 -0.028 0.000 2.228 19 D HA -0.129 4.511 4.640 0.000 0.000 0.203 19 D C 1.676 177.951 176.300 -0.042 0.000 0.988 19 D CA 0.941 54.915 54.000 -0.042 0.000 0.864 19 D CB -0.196 40.570 40.800 -0.057 0.000 0.928 19 D HN 0.468 nan 8.370 nan 0.000 0.469 20 L N -0.458 120.745 121.223 -0.033 0.000 2.492 20 L HA 0.014 4.354 4.340 0.000 0.000 0.223 20 L C 0.365 177.220 176.870 -0.026 0.000 1.132 20 L CA 0.041 54.862 54.840 -0.031 0.000 0.850 20 L CB -0.512 41.530 42.059 -0.028 0.000 0.966 20 L HN 0.012 nan 8.230 nan 0.000 0.454 21 N N 0.599 119.286 118.700 -0.022 0.000 2.727 21 N HA -0.220 4.520 4.740 0.000 0.000 0.249 21 N C 0.864 176.364 175.510 -0.018 0.000 1.048 21 N CA 0.716 53.755 53.050 -0.018 0.000 0.714 21 N CB -0.744 37.734 38.487 -0.016 0.000 0.959 21 N HN 0.579 nan 8.380 nan 0.000 0.544 22 G N -2.364 106.425 108.800 -0.019 0.000 2.176 22 G HA2 -0.163 3.797 3.960 0.000 0.000 0.253 22 G HA3 -0.163 3.797 3.960 0.000 0.000 0.253 22 G C 0.354 175.237 174.900 -0.029 0.000 0.979 22 G CA 0.433 45.520 45.100 -0.021 0.000 0.641 22 G HN 1.233 nan 8.290 nan 0.000 0.530 23 A N 0.403 123.202 122.820 -0.035 0.000 2.540 23 A HA 0.575 4.895 4.320 0.000 0.000 0.239 23 A C 1.457 178.999 177.584 -0.069 0.000 1.061 23 A CA 1.848 53.855 52.037 -0.050 0.000 0.758 23 A CB 0.192 19.161 19.000 -0.051 0.000 0.991 23 A HN 1.635 nan 8.150 nan 0.000 0.502 24 T N 0.175 114.677 114.554 -0.086 0.000 3.043 24 T HA 0.408 4.758 4.350 0.000 0.000 0.272 24 T C 0.026 174.614 174.700 -0.187 0.000 0.990 24 T CA 0.019 62.050 62.100 -0.114 0.000 0.897 24 T CB -0.472 68.350 68.868 -0.076 0.000 1.111 24 T HN 0.543 nan 8.240 nan 0.000 0.529 25 L N 1.712 122.826 121.223 -0.181 0.000 2.365 25 L HA 0.882 5.222 4.340 0.000 0.000 0.273 25 L C -1.204 175.524 176.870 -0.236 0.000 1.000 25 L CA -0.922 53.780 54.840 -0.230 0.000 0.819 25 L CB 1.804 43.782 42.059 -0.136 0.000 1.284 25 L HN 0.217 nan 8.230 nan 0.000 0.418 26 A N 5.743 128.361 122.820 -0.336 0.000 2.365 26 A HA 0.745 5.065 4.320 0.000 0.000 0.318 26 A C -0.973 176.561 177.584 -0.082 0.000 1.091 26 A CA -0.598 51.323 52.037 -0.192 0.000 0.763 26 A CB 1.112 19.994 19.000 -0.197 0.000 1.248 26 A HN 0.673 nan 8.150 nan 0.000 0.442 27 I N 2.737 123.297 120.570 -0.016 0.000 2.336 27 I HA 0.355 4.525 4.170 0.000 0.000 0.292 27 I C -0.528 175.623 176.117 0.056 0.000 0.991 27 I CA -0.383 60.928 61.300 0.018 0.000 1.227 27 I CB 1.357 39.360 38.000 0.006 0.000 1.366 27 I HN 0.616 nan 8.210 nan 0.000 0.466 28 I N 5.761 126.379 120.570 0.080 0.000 2.502 28 I HA 0.503 4.673 4.170 0.000 0.000 0.276 28 I C -2.678 173.481 176.117 0.071 0.000 1.057 28 I CA -1.967 59.393 61.300 0.100 0.000 1.163 28 I CB 1.018 39.109 38.000 0.152 0.000 1.288 28 I HN 0.211 nan 8.210 nan 0.000 0.479 29 P HA 0.212 nan 4.420 nan 0.000 0.276 29 P C 0.748 178.075 177.300 0.044 0.000 1.261 29 P CA -0.084 63.039 63.100 0.038 0.000 0.800 29 P CB 1.668 33.381 31.700 0.022 0.000 1.066 30 G N -0.103 108.715 108.800 0.029 0.000 2.396 30 G HA2 -0.085 3.875 3.960 0.000 0.000 0.214 30 G HA3 -0.085 3.875 3.960 0.000 0.000 0.214 30 G C 0.314 175.220 174.900 0.011 0.000 1.166 30 G CA 0.450 45.564 45.100 0.022 0.000 0.793 30 G HN 0.531 nan 8.290 nan 0.000 0.533 31 D N 0.681 121.083 120.400 0.004 0.000 2.295 31 D HA 0.231 4.871 4.640 0.000 0.000 0.248 31 D C -1.131 175.173 176.300 0.007 0.000 1.154 31 D CA -2.509 51.488 54.000 -0.005 0.000 0.857 31 D CB 2.000 42.792 40.800 -0.014 0.000 1.117 31 D HN 0.010 nan 8.370 nan 0.000 0.468 32 P HA -0.109 nan 4.420 nan 0.000 0.221 32 P C 0.579 177.899 177.300 0.035 0.000 1.145 32 P CA 0.661 63.784 63.100 0.040 0.000 0.795 32 P CB 0.179 31.899 31.700 0.033 0.000 0.775 33 A N -0.655 122.169 122.820 0.008 0.000 2.337 33 A HA 0.111 4.431 4.320 0.000 0.000 0.227 33 A C 1.879 179.447 177.584 -0.027 0.000 1.259 33 A CA 0.084 52.118 52.037 -0.006 0.000 0.870 33 A CB -0.416 18.578 19.000 -0.010 0.000 0.927 33 A HN -0.035 nan 8.150 nan 0.000 0.497 34 R N -1.178 119.306 120.500 -0.028 0.000 2.335 34 R HA 0.145 4.485 4.340 0.000 0.000 0.210 34 R C 1.491 177.744 176.300 -0.077 0.000 0.892 34 R CA 0.555 56.628 56.100 -0.045 0.000 1.048 34 R CB -0.381 29.904 30.300 -0.026 0.000 1.067 34 R HN 0.368 nan 8.270 nan 0.000 0.524 35 V N 1.668 121.536 119.914 -0.078 0.000 2.295 35 V HA -0.283 3.837 4.120 0.000 0.000 0.246 35 V C 2.636 178.509 176.094 -0.369 0.000 1.049 35 V CA 2.116 64.342 62.300 -0.123 0.000 1.024 35 V CB -0.461 31.362 31.823 -0.000 0.000 0.648 35 V HN 0.322 nan 8.190 nan 0.000 0.447 36 Q N 0.107 119.593 119.800 -0.523 0.000 2.096 36 Q HA -0.265 4.075 4.340 0.000 0.000 0.204 36 Q C 2.275 178.069 176.000 -0.342 0.000 0.982 36 Q CA 1.948 57.318 55.803 -0.722 0.000 0.850 36 Q CB -0.099 28.379 28.738 -0.433 0.000 0.901 36 Q HN 0.614 nan 8.270 nan 0.000 0.422 37 K N -0.020 120.263 120.400 -0.196 0.000 2.097 37 K HA -0.107 4.213 4.320 0.000 0.000 0.206 37 K C 2.044 178.585 176.600 -0.098 0.000 1.049 37 K CA 1.351 57.571 56.287 -0.113 0.000 0.933 37 K CB -0.050 32.406 32.500 -0.075 0.000 0.717 37 K HN 0.309 nan 8.250 nan 0.000 0.442 38 I N 0.844 121.349 120.570 -0.109 0.000 2.233 38 I HA -0.207 3.963 4.170 0.000 0.000 0.243 38 I C 2.460 178.535 176.117 -0.071 0.000 1.093 38 I CA 0.908 62.164 61.300 -0.072 0.000 1.380 38 I CB -0.287 37.681 38.000 -0.053 0.000 1.067 38 I HN 0.107 nan 8.210 nan 0.000 0.413 39 A N 0.186 122.937 122.820 -0.115 0.000 2.015 39 A HA -0.185 4.135 4.320 0.000 0.000 0.219 39 A C 2.104 179.675 177.584 -0.023 0.000 1.163 39 A CA 1.379 53.384 52.037 -0.053 0.000 0.646 39 A CB -0.518 18.458 19.000 -0.039 0.000 0.806 39 A HN 0.432 nan 8.150 nan 0.000 0.448 40 E N -0.856 119.311 120.200 -0.054 0.000 2.478 40 E HA 0.012 4.362 4.350 0.000 0.000 0.198 40 E C -0.116 176.475 176.600 -0.014 0.000 1.046 40 E CA -0.307 56.081 56.400 -0.021 0.000 0.870 40 E CB -0.087 29.593 29.700 -0.033 0.000 0.818 40 E HN 0.378 nan 8.360 nan 0.000 0.527 44 N N 0.742 119.463 118.700 0.035 0.000 2.756 44 N HA -0.099 4.641 4.740 0.000 0.000 0.248 44 N C -2.656 172.893 175.510 0.066 0.000 1.062 44 N CA 0.186 53.261 53.050 0.042 0.000 0.696 44 N CB -0.594 37.910 38.487 0.028 0.000 0.946 44 N HN 0.199 nan 8.380 nan 0.000 0.548 45 P HA 0.218 nan 4.420 nan 0.000 0.276 45 P C -0.559 176.858 177.300 0.195 0.000 1.235 45 P CA -0.110 63.095 63.100 0.174 0.000 0.772 45 P CB 1.213 33.023 31.700 0.183 0.000 0.871 46 V N 5.177 125.196 119.914 0.174 0.000 2.577 46 V HA 0.227 4.347 4.120 0.000 0.000 0.303 46 V C -0.143 175.802 176.094 -0.249 0.000 1.042 46 V CA -0.814 61.498 62.300 0.021 0.000 0.872 46 V CB 1.517 33.335 31.823 -0.009 0.000 0.998 46 V HN 0.460 nan 8.190 nan 0.000 0.423 47 F N 4.929 124.504 119.950 -0.625 0.000 2.538 47 F HA 0.324 4.851 4.527 0.000 0.000 0.371 47 F C 0.707 176.221 175.800 -0.477 0.000 1.087 47 F CA 0.321 57.700 58.000 -1.035 0.000 1.250 47 F CB 0.557 39.139 39.000 -0.698 0.000 1.110 47 F HN 0.436 nan 8.300 nan 0.000 0.570 48 L N 4.464 124.989 121.223 -1.164 0.000 2.435 48 L HA 0.502 4.842 4.340 0.000 0.000 0.195 48 L C 0.415 176.689 176.870 -0.992 0.000 1.072 48 L CA 0.361 54.732 54.840 -0.781 0.000 0.833 48 L CB -0.291 41.521 42.059 -0.411 0.000 1.081 48 L HN 0.718 nan 8.230 nan 0.000 0.485 49 A N -0.834 121.283 122.820 -1.172 0.000 2.582 49 A HA 0.564 4.884 4.320 0.000 0.000 0.297 49 A C -1.155 176.180 177.584 -0.414 0.000 1.059 49 A CA -0.246 51.387 52.037 -0.673 0.000 0.705 49 A CB 1.674 20.520 19.000 -0.257 0.000 1.279 49 A HN -0.108 nan 8.150 nan 0.000 0.404 50 S N 1.492 117.053 115.700 -0.232 0.000 2.774 50 S HA 0.655 5.125 4.470 0.000 0.000 0.297 50 S C -1.431 172.984 174.600 -0.308 0.000 1.143 50 S CA -0.446 57.727 58.200 -0.045 0.000 1.090 50 S CB 0.107 63.446 63.200 0.232 0.000 1.019 50 S HN 0.679 nan 8.310 nan 0.000 0.482 51 H N 3.502 122.659 119.070 0.145 0.000 2.759 51 H HA 0.542 5.098 4.556 0.000 0.000 0.354 51 H C 0.657 176.070 175.328 0.143 0.000 1.074 51 H CA -0.468 55.656 56.048 0.127 0.000 1.226 51 H CB 1.496 31.328 29.762 0.117 0.000 1.648 51 H HN 0.733 nan 8.280 nan 0.000 0.529 52 R N 0.529 121.144 120.500 0.192 0.000 3.750 52 R HA -0.222 4.118 4.340 0.000 0.000 0.495 52 R C 0.893 177.148 176.300 -0.074 0.000 0.241 52 R CA 1.870 57.998 56.100 0.046 0.000 1.551 52 R CB -0.770 29.559 30.300 0.048 0.000 0.956 52 R HN 0.780 nan 8.270 nan 0.000 0.584 53 E N 1.438 121.441 120.200 -0.327 0.000 2.403 53 E HA 0.024 4.374 4.350 0.000 0.000 0.188 53 E C -0.563 175.838 176.600 -0.332 0.000 1.056 53 E CA 0.438 56.645 56.400 -0.323 0.000 0.892 53 E CB 0.176 29.666 29.700 -0.350 0.000 1.049 53 E HN 0.401 nan 8.360 nan 0.000 0.465 54 Y N 1.239 121.592 120.300 0.088 0.000 2.434 54 Y HA 0.312 4.862 4.550 0.000 0.000 0.341 54 Y C 0.153 176.105 175.900 0.086 0.000 0.965 54 Y CA -0.712 57.442 58.100 0.089 0.000 1.205 54 Y CB 1.495 40.021 38.460 0.109 0.000 1.121 54 Y HN -0.232 nan 8.280 nan 0.000 0.507 55 T N 4.141 118.829 114.554 0.223 0.000 2.771 55 T HA 0.574 4.924 4.350 0.000 0.000 0.281 55 T C -0.501 174.325 174.700 0.209 0.000 0.982 55 T CA -0.612 61.618 62.100 0.218 0.000 0.978 55 T CB 0.761 69.781 68.868 0.254 0.000 0.930 55 T HN 0.251 nan 8.240 nan 0.000 0.447 56 V N 4.540 124.517 119.914 0.103 0.000 2.448 56 V HA 0.517 4.637 4.120 0.000 0.000 0.295 56 V C -1.053 175.045 176.094 0.006 0.000 1.025 56 V CA -0.971 61.361 62.300 0.053 0.000 0.859 56 V CB 0.907 32.703 31.823 -0.044 0.000 0.988 56 V HN 0.829 nan 8.190 nan 0.000 0.431 57 Y N 3.464 123.735 120.300 -0.048 0.000 2.562 57 Y HA 0.735 5.285 4.550 0.000 0.000 0.343 57 Y C 0.359 176.238 175.900 -0.034 0.000 1.025 57 Y CA -0.850 57.230 58.100 -0.033 0.000 1.082 57 Y CB 2.094 40.575 38.460 0.036 0.000 1.264 57 Y HN 0.588 nan 8.280 nan 0.000 0.478 58 R N 1.828 122.382 120.500 0.090 0.000 2.892 58 R HA 0.970 5.310 4.340 0.000 0.000 0.265 58 R C -1.809 174.546 176.300 0.091 0.000 1.025 58 R CA -0.407 55.728 56.100 0.059 0.000 0.982 58 R CB 1.862 32.161 30.300 -0.003 0.000 1.185 58 R HN 0.807 nan 8.270 nan 0.000 0.484 59 A N 1.260 124.113 122.820 0.056 0.000 2.536 59 A HA 0.496 4.816 4.320 0.000 0.000 0.293 59 A C -1.718 175.881 177.584 0.024 0.000 1.119 59 A CA -0.753 51.316 52.037 0.053 0.000 0.654 59 A CB 1.508 20.546 19.000 0.062 0.000 1.291 59 A HN 0.733 nan 8.150 nan 0.000 0.439 60 E N -0.412 119.800 120.200 0.020 0.000 2.224 60 E HA 0.533 4.883 4.350 0.000 0.000 0.265 60 E C -1.993 174.610 176.600 0.004 0.000 0.878 60 E CA -0.666 55.739 56.400 0.008 0.000 0.759 60 E CB 2.270 31.975 29.700 0.009 0.000 1.164 60 E HN 0.435 nan 8.360 nan 0.000 0.414 61 L N 3.934 125.155 121.223 -0.003 0.000 2.372 61 L HA 0.338 4.678 4.340 0.000 0.000 0.274 61 L C -1.032 175.834 176.870 -0.007 0.000 0.988 61 L CA -0.218 54.619 54.840 -0.005 0.000 0.833 61 L CB 1.151 43.204 42.059 -0.010 0.000 1.236 61 L HN 0.493 nan 8.230 nan 0.000 0.410 62 D N 4.449 124.846 120.400 -0.005 0.000 2.701 62 D HA -0.197 4.443 4.640 0.000 0.000 0.235 62 D C 1.182 177.478 176.300 -0.005 0.000 1.155 62 D CA 1.576 55.573 54.000 -0.005 0.000 0.649 62 D CB -1.136 39.659 40.800 -0.007 0.000 1.050 62 D HN 1.223 nan 8.370 nan 0.000 0.425 63 G N -0.646 108.152 108.800 -0.003 0.000 2.155 63 G HA2 -0.361 3.599 3.960 0.000 0.000 0.257 63 G HA3 -0.361 3.599 3.960 0.000 0.000 0.257 63 G C 0.148 175.045 174.900 -0.006 0.000 0.983 63 G CA 0.721 45.819 45.100 -0.003 0.000 0.676 63 G HN 0.534 nan 8.290 nan 0.000 0.528 64 Q N 0.139 119.934 119.800 -0.008 0.000 2.309 64 Q HA 0.585 4.925 4.340 0.000 0.000 0.264 64 Q C -0.184 175.808 176.000 -0.013 0.000 1.008 64 Q CA -0.565 55.230 55.803 -0.012 0.000 0.853 64 Q CB 1.793 30.521 28.738 -0.016 0.000 1.314 64 Q HN 0.192 nan 8.270 nan 0.000 0.448 65 S N 1.221 116.912 115.700 -0.016 0.000 2.533 65 S HA 0.224 4.694 4.470 0.000 0.000 0.282 65 S C -0.266 174.319 174.600 -0.025 0.000 1.304 65 S CA -0.334 57.856 58.200 -0.016 0.000 1.063 65 S CB 0.425 63.614 63.200 -0.019 0.000 0.881 65 S HN 0.314 nan 8.310 nan 0.000 0.493 66 V N 4.106 124.009 119.914 -0.019 0.000 2.789 66 V HA 0.418 4.538 4.120 0.000 0.000 0.311 66 V C -0.207 175.877 176.094 -0.016 0.000 1.073 66 V CA -0.769 61.513 62.300 -0.029 0.000 0.921 66 V CB 2.180 33.990 31.823 -0.022 0.000 1.009 66 V HN 0.633 nan 8.190 nan 0.000 0.426 67 V N 4.471 124.365 119.914 -0.033 0.000 2.539 67 V HA 0.513 4.633 4.120 0.000 0.000 0.292 67 V C -0.301 175.801 176.094 0.014 0.000 1.045 67 V CA -0.428 61.868 62.300 -0.007 0.000 0.945 67 V CB 1.931 33.739 31.823 -0.026 0.000 0.993 67 V HN 0.619 nan 8.190 nan 0.000 0.464 68 V N 3.678 123.628 119.914 0.060 0.000 2.444 68 V HA 0.468 4.588 4.120 0.000 0.000 0.294 68 V C -0.390 175.766 176.094 0.103 0.000 1.022 68 V CA -0.451 61.891 62.300 0.069 0.000 0.850 68 V CB 1.465 33.321 31.823 0.055 0.000 0.992 68 V HN 0.985 nan 8.190 nan 0.000 0.426 69 C N 5.205 124.566 119.300 0.101 0.000 2.481 69 C HA 0.713 5.173 4.460 0.000 0.000 0.324 69 C C 0.626 175.705 174.990 0.149 0.000 1.170 69 C CA -0.376 58.721 59.018 0.132 0.000 1.361 69 C CB 1.006 28.818 27.740 0.120 0.000 1.977 69 C HN 1.047 nan 8.230 nan 0.000 0.459 70 S N 3.407 119.210 115.700 0.172 0.000 2.585 70 S HA 0.368 4.838 4.470 0.000 0.000 0.273 70 S C 0.929 175.665 174.600 0.227 0.000 1.339 70 S CA 0.387 58.678 58.200 0.151 0.000 1.028 70 S CB 1.266 64.529 63.200 0.107 0.000 0.906 70 S HN 1.023 nan 8.310 nan 0.000 0.528 71 T N -1.851 112.797 114.554 0.156 0.000 2.990 71 T HA 0.531 4.881 4.350 0.000 0.000 0.250 71 T C 1.175 175.933 174.700 0.097 0.000 1.041 71 T CA 0.303 62.520 62.100 0.194 0.000 1.010 71 T CB -0.845 68.092 68.868 0.116 0.000 1.003 71 T HN 1.911 nan 8.240 nan 0.000 0.499 72 G N 1.445 110.241 108.800 -0.007 0.000 2.782 72 G HA2 -0.114 3.846 3.960 0.000 0.000 0.228 72 G HA3 -0.114 3.846 3.960 0.000 0.000 0.228 72 G C -0.661 174.223 174.900 -0.025 0.000 1.372 72 G CA -0.468 44.590 45.100 -0.070 0.000 0.862 72 G HN 0.625 nan 8.290 nan 0.000 0.547 73 I N 2.004 122.552 120.570 -0.036 0.000 2.365 73 I HA 0.570 4.740 4.170 0.000 0.000 0.291 73 I C 1.028 177.140 176.117 -0.008 0.000 1.004 73 I CA 0.920 62.209 61.300 -0.020 0.000 1.311 73 I CB 1.026 39.007 38.000 -0.032 0.000 1.401 73 I HN 2.065 nan 8.210 nan 0.000 0.491 74 G N 3.742 112.544 108.800 0.003 0.000 2.663 74 G HA2 -0.098 3.862 3.960 0.000 0.000 0.686 74 G HA3 -0.098 3.862 3.960 0.000 0.000 0.686 74 G C 0.554 175.457 174.900 0.005 0.000 1.246 74 G CA -0.442 44.661 45.100 0.005 0.000 0.795 74 G HN 0.958 nan 8.290 nan 0.000 0.627 75 G N 0.254 109.055 108.800 0.002 0.000 2.442 75 G HA2 0.076 4.036 3.960 0.000 0.000 0.219 75 G HA3 0.076 4.036 3.960 0.000 0.000 0.219 75 G C 0.091 174.990 174.900 -0.002 0.000 1.141 75 G CA 2.074 47.173 45.100 -0.002 0.000 0.763 75 G HN 0.675 nan 8.290 nan 0.000 0.554 76 P HA -0.091 nan 4.420 nan 0.000 0.215 76 P C 2.436 179.745 177.300 0.015 0.000 1.157 76 P CA 2.208 65.296 63.100 -0.020 0.000 0.863 76 P CB -0.133 31.549 31.700 -0.029 0.000 0.787 77 S N -2.093 113.629 115.700 0.036 0.000 2.395 77 S HA -0.090 4.380 4.470 0.000 0.000 0.225 77 S C 1.890 176.591 174.600 0.168 0.000 1.027 77 S CA 1.596 59.862 58.200 0.111 0.000 0.965 77 S CB -1.908 61.317 63.200 0.041 0.000 0.812 77 S HN 0.076 nan 8.310 nan 0.000 0.482 78 T N 3.235 117.839 114.554 0.083 0.000 2.708 78 T HA -0.129 4.221 4.350 0.000 0.000 0.266 78 T C 2.356 177.045 174.700 -0.017 0.000 1.037 78 T CA 1.874 64.002 62.100 0.047 0.000 1.146 78 T CB -0.835 68.033 68.868 0.000 0.000 0.865 78 T HN 0.776 nan 8.240 nan 0.000 0.435 79 S N 1.574 117.266 115.700 -0.014 0.000 2.383 79 S HA -0.099 4.371 4.470 0.000 0.000 0.229 79 S C 2.080 176.665 174.600 -0.025 0.000 1.030 79 S CA 0.985 59.176 58.200 -0.015 0.000 1.002 79 S CB -0.868 62.408 63.200 0.127 0.000 0.829 79 S HN 0.499 nan 8.310 nan 0.000 0.467 80 I N 2.240 122.789 120.570 -0.035 0.000 2.142 80 I HA -0.151 4.019 4.170 0.000 0.000 0.240 80 I C 3.128 179.138 176.117 -0.178 0.000 1.078 80 I CA 1.159 62.390 61.300 -0.115 0.000 1.343 80 I CB -0.755 37.109 38.000 -0.227 0.000 1.046 80 I HN 0.450 nan 8.210 nan 0.000 0.405 81 A N 0.445 123.134 122.820 -0.217 0.000 1.865 81 A HA -0.194 4.126 4.320 0.000 0.000 0.217 81 A C 2.413 179.932 177.584 -0.108 0.000 1.191 81 A CA 2.148 54.045 52.037 -0.232 0.000 0.623 81 A CB -1.130 17.819 19.000 -0.084 0.000 0.826 81 A HN 0.245 nan 8.150 nan 0.000 0.444 82 V N 0.249 120.063 119.914 -0.165 0.000 2.287 82 V HA -0.276 3.844 4.120 0.000 0.000 0.248 82 V C 2.648 178.613 176.094 -0.215 0.000 1.053 82 V CA 2.558 64.641 62.300 -0.361 0.000 1.027 82 V CB -0.855 30.575 31.823 -0.656 0.000 0.646 82 V HN 0.772 nan 8.190 nan 0.000 0.447 83 E N 0.823 120.939 120.200 -0.139 0.000 2.058 83 E HA -0.248 4.102 4.350 0.000 0.000 0.194 83 E C 2.084 178.689 176.600 0.009 0.000 0.997 83 E CA 2.048 58.422 56.400 -0.044 0.000 0.801 83 E CB -0.307 29.399 29.700 0.011 0.000 0.746 83 E HN 0.692 nan 8.360 nan 0.000 0.450 84 E N -0.133 120.067 120.200 0.001 0.000 2.072 84 E HA -0.108 4.242 4.350 0.000 0.000 0.191 84 E C 2.307 178.937 176.600 0.049 0.000 0.985 84 E CA 1.056 57.472 56.400 0.027 0.000 0.801 84 E CB -0.167 29.541 29.700 0.013 0.000 0.750 84 E HN 0.293 nan 8.360 nan 0.000 0.452 85 L N 0.695 121.966 121.223 0.080 0.000 2.079 85 L HA -0.198 4.142 4.340 0.000 0.000 0.210 85 L C 2.570 179.542 176.870 0.170 0.000 1.081 85 L CA 1.057 55.983 54.840 0.142 0.000 0.752 85 L CB -0.461 41.758 42.059 0.266 0.000 0.896 85 L HN 0.148 nan 8.230 nan 0.000 0.433 86 A N -0.661 122.290 122.820 0.218 0.000 1.969 86 A HA -0.217 4.103 4.320 0.000 0.000 0.218 86 A C 2.206 179.847 177.584 0.094 0.000 1.169 86 A CA 1.238 53.388 52.037 0.189 0.000 0.635 86 A CB -0.391 18.703 19.000 0.158 0.000 0.810 86 A HN 0.467 nan 8.150 nan 0.000 0.445 87 Q N -0.660 119.182 119.800 0.070 0.000 2.226 87 Q HA -0.024 4.316 4.340 0.000 0.000 0.204 87 Q C 1.220 177.243 176.000 0.040 0.000 0.975 87 Q CA 0.983 56.815 55.803 0.049 0.000 0.866 87 Q CB -0.200 28.564 28.738 0.044 0.000 0.915 87 Q HN 0.659 nan 8.270 nan 0.000 0.440 88 L N -1.345 119.904 121.223 0.042 0.000 2.628 88 L HA 0.244 4.584 4.340 0.000 0.000 0.229 88 L C 0.920 177.799 176.870 0.015 0.000 1.137 88 L CA 0.321 55.175 54.840 0.024 0.000 0.909 88 L CB 0.437 42.507 42.059 0.018 0.000 1.137 88 L HN 0.363 nan 8.230 nan 0.000 0.470 89 G N -0.097 108.718 108.800 0.024 0.000 2.179 89 G HA2 -0.222 3.738 3.960 0.000 0.000 0.220 89 G HA3 -0.222 3.738 3.960 0.000 0.000 0.220 89 G C 0.167 175.060 174.900 -0.012 0.000 0.990 89 G CA -0.237 44.868 45.100 0.009 0.000 0.646 89 G HN 0.049 nan 8.290 nan 0.000 0.517 90 V N 1.692 121.597 119.914 -0.016 0.000 2.555 90 V HA 0.460 4.580 4.120 0.000 0.000 0.286 90 V C 1.364 177.396 176.094 -0.103 0.000 1.044 90 V CA 0.082 62.295 62.300 -0.143 0.000 1.026 90 V CB 1.388 33.051 31.823 -0.266 0.000 0.981 90 V HN 0.330 nan 8.190 nan 0.000 0.480 91 R N 1.809 122.201 120.500 -0.180 0.000 2.469 91 R HA 0.222 4.562 4.340 0.000 0.000 0.250 91 R C 0.092 176.373 176.300 -0.032 0.000 0.909 91 R CA 0.103 56.196 56.100 -0.013 0.000 1.050 91 R CB 1.026 31.326 30.300 -0.001 0.000 1.256 91 R HN 0.639 nan 8.270 nan 0.000 0.550 92 T N 1.151 115.535 114.554 -0.283 0.000 2.848 92 T HA 0.603 4.953 4.350 0.000 0.000 0.285 92 T C -1.118 173.312 174.700 -0.449 0.000 0.995 92 T CA -0.245 61.746 62.100 -0.183 0.000 0.970 92 T CB 1.326 70.124 68.868 -0.116 0.000 0.976 92 T HN -0.161 nan 8.240 nan 0.000 0.441 93 F N 2.867 122.808 119.950 -0.016 0.000 2.539 93 F HA 0.554 5.081 4.527 0.000 0.000 0.328 93 F C -0.881 174.909 175.800 -0.015 0.000 1.148 93 F CA -1.032 56.958 58.000 -0.017 0.000 0.940 93 F CB 1.320 40.303 39.000 -0.027 0.000 1.194 93 F HN 0.209 nan 8.300 nan 0.000 0.438 94 L N 3.890 125.176 121.223 0.106 0.000 2.294 94 L HA 0.512 4.852 4.340 0.000 0.000 0.283 94 L C -0.032 176.878 176.870 0.068 0.000 1.015 94 L CA -0.653 54.225 54.840 0.063 0.000 0.831 94 L CB 1.357 43.427 42.059 0.017 0.000 1.217 94 L HN 0.462 nan 8.230 nan 0.000 0.420 95 R N 2.555 123.092 120.500 0.061 0.000 2.308 95 R HA 0.720 5.060 4.340 0.000 0.000 0.305 95 R C -1.084 175.233 176.300 0.029 0.000 1.053 95 R CA -0.242 55.887 56.100 0.048 0.000 0.957 95 R CB 1.338 31.661 30.300 0.038 0.000 1.022 95 R HN 0.432 nan 8.270 nan 0.000 0.461 96 V N 4.028 123.957 119.914 0.025 0.000 2.960 96 V HA 0.986 5.106 4.120 0.000 0.000 0.315 96 V C -0.247 175.857 176.094 0.016 0.000 1.087 96 V CA 0.345 62.654 62.300 0.016 0.000 0.982 96 V CB 1.782 33.611 31.823 0.010 0.000 1.039 96 V HN 1.007 nan 8.190 nan 0.000 0.437 97 G N 2.685 111.493 108.800 0.013 0.000 2.348 97 G HA2 0.544 4.504 3.960 0.000 0.000 0.296 97 G HA3 0.544 4.504 3.960 0.000 0.000 0.296 97 G C -0.679 174.230 174.900 0.016 0.000 1.258 97 G CA 0.185 45.294 45.100 0.015 0.000 0.868 97 G HN 1.259 nan 8.290 nan 0.000 0.488 98 T N -2.452 112.115 114.554 0.021 0.000 2.908 98 T HA 0.790 5.140 4.350 0.000 0.000 0.290 98 T C -0.538 174.184 174.700 0.037 0.000 1.034 98 T CA -0.430 61.686 62.100 0.027 0.000 1.010 98 T CB 2.204 71.089 68.868 0.029 0.000 1.068 98 T HN 1.118 nan 8.240 nan 0.000 0.481 99 T N -0.186 114.389 114.554 0.035 0.000 2.853 99 T HA 0.665 5.015 4.350 0.000 0.000 0.311 99 T C -0.684 174.036 174.700 0.033 0.000 1.307 99 T CA -0.487 61.635 62.100 0.036 0.000 1.019 99 T CB 1.445 70.322 68.868 0.016 0.000 1.264 99 T HN 1.155 nan 8.240 nan 0.000 0.497 100 G N 1.836 110.661 108.800 0.041 0.000 2.468 100 G HA2 0.627 4.587 3.960 0.000 0.000 0.320 100 G HA3 0.627 4.587 3.960 0.000 0.000 0.320 100 G C 0.153 175.064 174.900 0.020 0.000 1.137 100 G CA -0.167 44.953 45.100 0.033 0.000 0.984 100 G HN 0.989 nan 8.290 nan 0.000 0.462 101 A N 2.382 125.188 122.820 -0.023 0.000 2.498 101 A HA 0.435 4.755 4.320 0.000 0.000 0.239 101 A C 1.194 178.747 177.584 -0.052 0.000 1.068 101 A CA -0.010 51.982 52.037 -0.076 0.000 0.766 101 A CB 0.099 19.024 19.000 -0.124 0.000 1.003 101 A HN 1.334 nan 8.150 nan 0.000 0.497 102 I N -2.065 118.454 120.570 -0.085 0.000 4.154 102 I HA 0.242 4.412 4.170 0.000 0.000 0.334 102 I C -0.183 175.900 176.117 -0.056 0.000 1.371 102 I CA -0.324 60.951 61.300 -0.041 0.000 1.110 102 I CB 0.200 38.180 38.000 -0.033 0.000 1.085 102 I HN 0.356 nan 8.210 nan 0.000 0.398 103 Q N 2.038 121.762 119.800 -0.127 0.000 2.293 103 Q HA 0.385 4.725 4.340 0.000 0.000 0.261 103 Q C -1.940 173.970 176.000 -0.151 0.000 0.960 103 Q CA -1.962 53.765 55.803 -0.127 0.000 0.882 103 Q CB 1.871 30.474 28.738 -0.225 0.000 1.275 103 Q HN -0.020 nan 8.270 nan 0.000 0.445 104 P HA -0.187 nan 4.420 nan 0.000 0.217 104 P C 0.872 178.171 177.300 -0.002 0.000 1.148 104 P CA 1.494 64.593 63.100 -0.000 0.000 0.828 104 P CB 0.055 31.786 31.700 0.052 0.000 0.783 105 H N -1.954 117.097 119.070 -0.032 0.000 2.547 105 H HA 0.134 4.690 4.556 0.000 0.000 0.266 105 H C -0.166 175.135 175.328 -0.044 0.000 0.988 105 H CA 0.183 56.222 56.048 -0.016 0.000 1.147 105 H CB -0.591 29.173 29.762 0.004 0.000 1.365 105 H HN -0.061 nan 8.280 nan 0.000 0.589 106 V N 3.109 122.744 119.914 -0.464 0.000 2.370 106 V HA 0.124 4.244 4.120 0.000 0.000 0.279 106 V C -0.045 175.960 176.094 -0.149 0.000 1.029 106 V CA -0.894 61.147 62.300 -0.433 0.000 0.870 106 V CB 1.318 32.746 31.823 -0.657 0.000 0.984 106 V HN 0.360 nan 8.190 nan 0.000 0.451 107 N N 2.803 121.489 118.700 -0.023 0.000 2.473 107 N HA 0.391 5.131 4.740 0.000 0.000 0.291 107 N C -0.278 175.236 175.510 0.008 0.000 1.083 107 N CA -0.465 52.589 53.050 0.006 0.000 0.951 107 N CB 2.162 40.672 38.487 0.039 0.000 1.164 107 N HN 0.375 nan 8.380 nan 0.000 0.480 108 V N 1.272 121.188 119.914 0.004 0.000 2.644 108 V HA 0.149 4.269 4.120 0.000 0.000 0.305 108 V C 1.586 177.690 176.094 0.017 0.000 1.053 108 V CA 1.533 63.838 62.300 0.008 0.000 1.186 108 V CB 0.153 31.983 31.823 0.010 0.000 0.895 108 V HN 1.072 nan 8.190 nan 0.000 0.490 109 G N 3.476 112.287 108.800 0.019 0.000 2.279 109 G HA2 -0.199 3.761 3.960 0.000 0.000 0.223 109 G HA3 -0.199 3.761 3.960 0.000 0.000 0.223 109 G C 0.103 175.021 174.900 0.031 0.000 1.015 109 G CA 0.098 45.211 45.100 0.021 0.000 0.621 109 G HN 0.668 nan 8.290 nan 0.000 0.506 113 V N 4.443 124.369 119.914 0.021 0.000 2.383 113 V HA 0.325 4.445 4.120 0.000 0.000 0.275 113 V C 0.471 176.564 176.094 -0.002 0.000 1.036 113 V CA -0.329 61.971 62.300 -0.001 0.000 0.889 113 V CB 1.542 33.354 31.823 -0.019 0.000 0.985 113 V HN 0.704 nan 8.190 nan 0.000 0.459 114 T N 3.762 118.311 114.554 -0.008 0.000 2.779 114 T HA 0.144 4.494 4.350 0.000 0.000 0.296 114 T C 1.311 176.007 174.700 -0.006 0.000 0.938 114 T CA 0.381 62.474 62.100 -0.011 0.000 1.119 114 T CB 0.879 69.737 68.868 -0.016 0.000 0.891 114 T HN 0.987 nan 8.240 nan 0.000 0.526 115 T N 0.275 114.829 114.554 -0.001 0.000 3.057 115 T HA 0.446 4.796 4.350 0.000 0.000 0.254 115 T C 0.867 175.576 174.700 0.016 0.000 1.094 115 T CA 0.091 62.200 62.100 0.015 0.000 1.088 115 T CB 0.305 69.189 68.868 0.027 0.000 0.934 115 T HN 0.797 nan 8.240 nan 0.000 0.497 116 G N -0.195 108.603 108.800 -0.003 0.000 2.442 116 G HA2 0.476 4.436 3.960 0.000 0.000 0.296 116 G HA3 0.476 4.436 3.960 0.000 0.000 0.296 116 G C -1.567 173.312 174.900 -0.035 0.000 1.564 116 G CA -0.795 44.301 45.100 -0.007 0.000 0.828 116 G HN 0.170 nan 8.290 nan 0.000 0.571 117 S N -0.473 115.206 115.700 -0.034 0.000 2.482 117 S HA 0.590 5.060 4.470 0.000 0.000 0.303 117 S C 0.256 174.800 174.600 -0.093 0.000 1.091 117 S CA -0.641 57.517 58.200 -0.070 0.000 1.057 117 S CB 1.864 65.036 63.200 -0.047 0.000 1.031 117 S HN 0.811 nan 8.310 nan 0.000 0.485 118 V N 3.781 123.584 119.914 -0.186 0.000 2.450 118 V HA 0.114 4.234 4.120 0.000 0.000 0.281 118 V C 0.720 176.732 176.094 -0.136 0.000 1.019 118 V CA 0.065 62.219 62.300 -0.244 0.000 1.062 118 V CB -0.469 31.002 31.823 -0.586 0.000 0.979 118 V HN 0.704 nan 8.190 nan 0.000 0.477 119 R N 5.395 125.868 120.500 -0.044 0.000 2.893 119 R HA 0.284 4.624 4.340 0.000 0.000 0.243 119 R C 0.074 176.415 176.300 0.068 0.000 1.481 119 R CA -0.080 56.034 56.100 0.023 0.000 1.250 119 R CB -0.031 30.305 30.300 0.059 0.000 1.213 119 R HN 0.678 nan 8.270 nan 0.000 0.609 120 L N 2.090 123.360 121.223 0.079 0.000 2.912 120 L HA 0.122 4.462 4.340 0.000 0.000 0.240 120 L C 0.409 177.375 176.870 0.161 0.000 1.262 120 L CA -0.269 54.688 54.840 0.195 0.000 1.058 120 L CB -0.583 41.635 42.059 0.266 0.000 1.383 120 L HN 0.536 nan 8.230 nan 0.000 0.512 121 D N -1.285 119.181 120.400 0.111 0.000 2.666 121 D HA 0.373 5.013 4.640 0.000 0.000 0.252 121 D C 0.741 177.096 176.300 0.091 0.000 1.143 121 D CA -0.096 53.953 54.000 0.082 0.000 1.096 121 D CB 1.625 42.456 40.800 0.052 0.000 1.260 121 D HN -0.086 nan 8.370 nan 0.000 0.633 122 G N -1.529 107.308 108.800 0.061 0.000 2.597 122 G HA2 0.283 4.243 3.960 0.000 0.000 0.196 122 G HA3 0.283 4.243 3.960 0.000 0.000 0.196 122 G C 1.211 176.125 174.900 0.023 0.000 1.176 122 G CA 0.665 45.806 45.100 0.067 0.000 0.747 122 G HN 0.621 nan 8.290 nan 0.000 0.821 123 A N 1.807 124.590 122.820 -0.061 0.000 1.969 123 A HA 0.032 4.352 4.320 0.000 0.000 0.218 123 A C 2.647 180.307 177.584 0.127 0.000 1.169 123 A CA 2.433 54.379 52.037 -0.152 0.000 0.635 123 A CB -0.666 18.299 19.000 -0.059 0.000 0.810 123 A HN 0.851 nan 8.150 nan 0.000 0.445 124 S N 0.284 116.082 115.700 0.163 0.000 2.400 124 S HA -0.125 4.345 4.470 0.000 0.000 0.232 124 S C 1.654 176.396 174.600 0.237 0.000 1.025 124 S CA 1.535 59.871 58.200 0.227 0.000 0.993 124 S CB -0.738 62.539 63.200 0.129 0.000 0.808 124 S HN 0.463 nan 8.310 nan 0.000 0.478 125 L N 0.645 121.987 121.223 0.199 0.000 2.551 125 L HA 0.085 4.425 4.340 0.000 0.000 0.228 125 L C 2.145 179.089 176.870 0.122 0.000 1.153 125 L CA 0.788 55.723 54.840 0.158 0.000 0.851 125 L CB -0.646 41.499 42.059 0.144 0.000 0.959 125 L HN 0.492 nan 8.230 nan 0.000 0.451 126 H N -1.681 117.310 119.070 -0.133 0.000 2.539 126 H HA 0.050 4.606 4.556 0.000 0.000 0.267 126 H C 1.226 176.145 175.328 -0.682 0.000 0.982 126 H CA 0.532 56.339 56.048 -0.402 0.000 1.146 126 H CB 0.459 29.901 29.762 -0.533 0.000 1.382 126 H HN 0.355 nan 8.280 nan 0.000 0.577 127 F N -0.243 119.722 119.950 0.026 0.000 2.667 127 F HA 0.429 4.956 4.527 0.000 0.000 0.288 127 F C 0.880 176.588 175.800 -0.153 0.000 1.086 127 F CA -0.051 57.905 58.000 -0.074 0.000 1.297 127 F CB 1.020 39.956 39.000 -0.106 0.000 1.059 127 F HN -0.038 nan 8.300 nan 0.000 0.624 128 A N 0.383 123.219 122.820 0.025 0.000 2.574 128 A HA 0.652 4.972 4.320 0.000 0.000 0.297 128 A C -2.695 174.910 177.584 0.035 0.000 1.062 128 A CA -1.365 50.626 52.037 -0.075 0.000 0.686 128 A CB 0.650 19.428 19.000 -0.370 0.000 1.285 128 A HN -0.165 nan 8.150 nan 0.000 0.403 132 F N 4.714 124.683 119.950 0.032 0.000 2.484 132 F HA 0.342 4.869 4.527 0.000 0.000 0.360 132 F C -2.036 173.781 175.800 0.027 0.000 1.101 132 F CA -2.151 55.868 58.000 0.031 0.000 1.251 132 F CB 0.682 39.707 39.000 0.041 0.000 1.132 132 F HN -0.214 nan 8.300 nan 0.000 0.570 133 P HA 0.203 nan 4.420 nan 0.000 0.281 133 P C -1.430 175.960 177.300 0.151 0.000 1.252 133 P CA -0.437 62.645 63.100 -0.029 0.000 0.778 133 P CB 1.204 32.804 31.700 -0.167 0.000 0.895 134 A N 4.027 126.922 122.820 0.124 0.000 2.805 134 A HA 0.446 4.766 4.320 0.000 0.000 0.301 134 A C 0.449 178.075 177.584 0.070 0.000 1.557 134 A CA -0.376 51.732 52.037 0.118 0.000 1.254 134 A CB -0.902 18.138 19.000 0.066 0.000 1.114 134 A HN 0.462 nan 8.150 nan 0.000 0.553 135 V N 0.264 120.232 119.914 0.089 0.000 2.769 135 V HA 0.811 4.931 4.120 0.000 0.000 0.312 135 V C -2.685 173.453 176.094 0.073 0.000 1.061 135 V CA -2.429 59.908 62.300 0.062 0.000 0.931 135 V CB 1.910 33.761 31.823 0.046 0.000 1.010 135 V HN 0.543 nan 8.190 nan 0.000 0.433 136 P HA 0.165 nan 4.420 nan 0.000 0.276 136 P C -0.565 176.786 177.300 0.085 0.000 1.252 136 P CA -0.119 63.015 63.100 0.057 0.000 0.802 136 P CB 0.754 32.472 31.700 0.031 0.000 1.035 137 D N 0.615 121.063 120.400 0.081 0.000 2.424 137 D HA -0.061 4.579 4.640 0.000 0.000 0.244 137 D C 0.581 176.952 176.300 0.119 0.000 1.134 137 D CA -0.204 53.860 54.000 0.105 0.000 0.881 137 D CB 0.379 41.230 40.800 0.085 0.000 1.191 137 D HN 0.183 nan 8.370 nan 0.000 0.445 138 F N 3.655 123.615 119.950 0.017 0.000 2.134 138 F HA -0.186 4.341 4.527 0.000 0.000 0.299 138 F C 1.786 177.592 175.800 0.010 0.000 1.097 138 F CA 1.331 59.337 58.000 0.011 0.000 1.264 138 F CB 0.126 39.130 39.000 0.007 0.000 1.001 138 F HN 0.403 nan 8.300 nan 0.000 0.479 139 D N -0.034 120.416 120.400 0.083 0.000 2.104 139 D HA -0.178 4.462 4.640 0.000 0.000 0.194 139 D C 2.544 178.800 176.300 -0.074 0.000 0.994 139 D CA 1.797 55.795 54.000 -0.004 0.000 0.830 139 D CB -0.709 40.120 40.800 0.047 0.000 0.959 139 D HN 0.218 nan 8.370 nan 0.000 0.452 140 V N 1.527 121.417 119.914 -0.040 0.000 2.295 140 V HA -0.237 3.883 4.120 0.000 0.000 0.246 140 V C 2.573 178.612 176.094 -0.091 0.000 1.049 140 V CA 1.811 64.085 62.300 -0.044 0.000 1.024 140 V CB -0.888 30.932 31.823 -0.005 0.000 0.648 140 V HN 0.186 nan 8.190 nan 0.000 0.447 141 A N -0.314 122.426 122.820 -0.134 0.000 1.908 141 A HA -0.250 4.070 4.320 0.000 0.000 0.218 141 A C 2.398 179.844 177.584 -0.230 0.000 1.181 141 A CA 2.614 54.548 52.037 -0.173 0.000 0.627 141 A CB -0.985 17.890 19.000 -0.209 0.000 0.818 141 A HN 0.507 nan 8.150 nan 0.000 0.445 142 T N 0.230 114.582 114.554 -0.336 0.000 2.777 142 T HA 0.214 4.564 4.350 0.000 0.000 0.266 142 T C 1.321 175.928 174.700 -0.155 0.000 1.040 142 T CA 0.892 62.809 62.100 -0.304 0.000 1.141 142 T CB -0.485 68.168 68.868 -0.358 0.000 0.868 142 T HN 0.662 nan 8.240 nan 0.000 0.444 146 A N 1.801 124.587 122.820 -0.057 0.000 1.865 146 A HA -0.063 4.257 4.320 0.000 0.000 0.217 146 A C 2.284 179.846 177.584 -0.036 0.000 1.191 146 A CA 2.617 54.628 52.037 -0.044 0.000 0.623 146 A CB -1.005 17.969 19.000 -0.042 0.000 0.826 146 A HN 0.520 nan 8.150 nan 0.000 0.444 147 A N -0.275 122.524 122.820 -0.035 0.000 1.908 147 A HA 0.076 4.396 4.320 0.000 0.000 0.218 147 A C 2.534 180.102 177.584 -0.027 0.000 1.181 147 A CA 2.502 54.522 52.037 -0.028 0.000 0.627 147 A CB -1.122 17.863 19.000 -0.026 0.000 0.818 147 A HN 1.180 nan 8.150 nan 0.000 0.445 148 A N -0.873 121.929 122.820 -0.030 0.000 1.877 148 A HA -0.229 4.091 4.320 0.000 0.000 0.216 148 A C 2.143 179.708 177.584 -0.032 0.000 1.186 148 A CA 1.712 53.731 52.037 -0.029 0.000 0.620 148 A CB -0.613 18.368 19.000 -0.031 0.000 0.822 148 A HN 0.665 nan 8.150 nan 0.000 0.443 149 Q N -0.641 119.136 119.800 -0.037 0.000 2.084 149 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 149 Q C 1.897 177.880 176.000 -0.028 0.000 0.978 149 Q CA 1.594 57.375 55.803 -0.037 0.000 0.844 149 Q CB -0.213 28.502 28.738 -0.037 0.000 0.898 149 Q HN 0.759 nan 8.270 nan 0.000 0.426 150 E N 0.062 120.247 120.200 -0.025 0.000 2.333 150 E HA -0.089 4.261 4.350 0.000 0.000 0.198 150 E C 1.392 177.982 176.600 -0.017 0.000 1.007 150 E CA 0.646 57.035 56.400 -0.020 0.000 0.845 150 E CB 0.144 29.833 29.700 -0.019 0.000 0.766 150 E HN 0.104 nan 8.360 nan 0.000 0.507 151 S N -1.023 114.666 115.700 -0.018 0.000 2.575 151 S HA 0.144 4.614 4.470 0.000 0.000 0.215 151 S C 1.303 175.894 174.600 -0.015 0.000 0.966 151 S CA 0.448 58.639 58.200 -0.015 0.000 0.911 151 S CB 0.820 64.011 63.200 -0.014 0.000 0.780 151 S HN 0.523 nan 8.310 nan 0.000 0.514 152 G N 1.543 110.332 108.800 -0.018 0.000 2.268 152 G HA2 -0.261 3.699 3.960 0.000 0.000 0.240 152 G HA3 -0.261 3.699 3.960 0.000 0.000 0.240 152 G C 0.387 175.275 174.900 -0.020 0.000 1.010 152 G CA -0.092 44.997 45.100 -0.017 0.000 0.618 152 G HN 0.894 nan 8.290 nan 0.000 0.516 153 A N 0.370 123.178 122.820 -0.020 0.000 2.577 153 A HA 0.483 4.803 4.320 0.000 0.000 0.233 153 A C 0.843 178.402 177.584 -0.042 0.000 1.076 153 A CA 1.656 53.680 52.037 -0.022 0.000 0.767 153 A CB 0.052 19.042 19.000 -0.017 0.000 1.017 153 A HN 0.990 nan 8.150 nan 0.000 0.511 154 T N 1.398 115.923 114.554 -0.048 0.000 2.749 154 T HA 0.414 4.764 4.350 0.000 0.000 0.295 154 T C -0.223 174.366 174.700 -0.185 0.000 0.936 154 T CA -0.131 61.902 62.100 -0.111 0.000 1.060 154 T CB 0.771 69.591 68.868 -0.080 0.000 0.904 154 T HN 0.695 nan 8.240 nan 0.000 0.500 155 V N 5.416 125.179 119.914 -0.252 0.000 2.581 155 V HA 0.493 4.613 4.120 0.000 0.000 0.303 155 V C -0.693 175.183 176.094 -0.364 0.000 1.041 155 V CA -0.562 61.609 62.300 -0.215 0.000 0.907 155 V CB 1.366 33.129 31.823 -0.100 0.000 0.994 155 V HN 0.901 nan 8.190 nan 0.000 0.442 159 V N 0.572 120.469 119.914 -0.027 0.000 2.686 159 V HA 0.550 4.670 4.120 0.000 0.000 0.295 159 V C 0.434 176.461 176.094 -0.111 0.000 1.055 159 V CA 0.064 62.326 62.300 -0.064 0.000 1.050 159 V CB 1.285 33.066 31.823 -0.069 0.000 0.984 159 V HN 0.760 nan 8.190 nan 0.000 0.482 160 T N 3.706 118.182 114.554 -0.130 0.000 2.856 160 T HA 0.655 5.005 4.350 0.000 0.000 0.283 160 T C -0.066 174.487 174.700 -0.245 0.000 1.008 160 T CA -0.289 61.711 62.100 -0.168 0.000 0.997 160 T CB 1.631 70.440 68.868 -0.099 0.000 0.992 160 T HN 0.913 nan 8.240 nan 0.000 0.454 161 A N 2.181 124.784 122.820 -0.362 0.000 2.260 161 A HA 0.637 4.957 4.320 0.000 0.000 0.308 161 A C 0.296 177.813 177.584 -0.111 0.000 1.254 161 A CA -0.508 51.276 52.037 -0.422 0.000 0.874 161 A CB 0.487 18.979 19.000 -0.846 0.000 1.153 161 A HN 0.632 nan 8.150 nan 0.000 0.527 162 S N 2.107 117.762 115.700 -0.074 0.000 2.520 162 S HA 0.518 4.988 4.470 0.000 0.000 0.324 162 S C -0.123 174.496 174.600 0.031 0.000 1.069 162 S CA -0.332 57.869 58.200 0.001 0.000 1.121 162 S CB 0.350 63.538 63.200 -0.019 0.000 0.971 162 S HN 0.927 nan 8.310 nan 0.000 0.463 163 S N 3.092 118.813 115.700 0.036 0.000 2.549 163 S HA 0.369 4.839 4.470 0.000 0.000 0.297 163 S C 0.431 175.012 174.600 -0.031 0.000 1.115 163 S CA -0.597 57.589 58.200 -0.022 0.000 1.059 163 S CB 1.165 64.276 63.200 -0.149 0.000 1.046 163 S HN 0.709 nan 8.310 nan 0.000 0.506 164 D N 1.718 122.103 120.400 -0.024 0.000 2.363 164 D HA 0.120 4.760 4.640 0.000 0.000 0.220 164 D C 0.590 176.876 176.300 -0.024 0.000 0.994 164 D CA 0.773 54.769 54.000 -0.006 0.000 0.890 164 D CB 0.213 41.030 40.800 0.029 0.000 0.906 164 D HN 0.701 nan 8.370 nan 0.000 0.530 165 T N -3.960 110.544 114.554 -0.083 0.000 2.906 165 T HA 0.286 4.636 4.350 0.000 0.000 0.295 165 T C 0.423 175.055 174.700 -0.112 0.000 1.061 165 T CA -0.870 61.195 62.100 -0.058 0.000 1.000 165 T CB 1.171 70.000 68.868 -0.065 0.000 1.103 165 T HN -0.118 nan 8.240 nan 0.000 0.486 166 F N 0.139 119.951 119.950 -0.230 0.000 2.416 166 F HA 0.206 4.733 4.527 0.000 0.000 0.296 166 F C 0.913 176.385 175.800 -0.547 0.000 1.099 166 F CA 0.689 58.437 58.000 -0.421 0.000 1.427 166 F CB -0.001 38.681 39.000 -0.530 0.000 1.079 166 F HN 0.689 nan 8.300 nan 0.000 0.536 167 Y N 0.662 120.914 120.300 -0.079 0.000 2.414 167 Y HA 0.147 4.697 4.550 0.000 0.000 0.248 167 Y C -0.474 175.249 175.900 -0.296 0.000 1.054 167 Y CA 0.366 58.374 58.100 -0.153 0.000 1.156 167 Y CB -1.843 36.614 38.460 -0.005 0.000 1.051 167 Y HN -0.244 nan 8.280 nan 0.000 0.485 168 P HA -0.098 nan 4.420 nan 0.000 0.217 168 P C 1.463 178.521 177.300 -0.402 0.000 1.150 168 P CA 2.166 65.144 63.100 -0.204 0.000 0.832 168 P CB -0.202 31.447 31.700 -0.085 0.000 0.787 169 G N 0.101 108.550 108.800 -0.584 0.000 2.498 169 G HA2 -0.204 3.756 3.960 0.000 0.000 0.219 169 G HA3 -0.204 3.756 3.960 0.000 0.000 0.219 169 G C 1.340 175.739 174.900 -0.834 0.000 1.119 169 G CA 0.305 44.754 45.100 -1.084 0.000 0.766 169 G HN 0.393 nan 8.290 nan 0.000 0.552 170 Q N -0.490 118.831 119.800 -0.797 0.000 2.189 170 Q HA 0.212 4.552 4.340 0.000 0.000 0.221 170 Q C -0.039 175.579 176.000 -0.638 0.000 0.848 170 Q CA -0.301 54.784 55.803 -1.197 0.000 1.007 170 Q CB 0.459 28.357 28.738 -1.400 0.000 1.116 170 Q HN 0.557 nan 8.270 nan 0.000 0.481 171 E N 1.739 121.701 120.200 -0.398 0.000 2.269 171 E HA -0.234 4.117 4.350 0.000 0.000 0.223 171 E C -0.884 175.514 176.600 -0.335 0.000 1.244 171 E CA 0.188 56.409 56.400 -0.297 0.000 0.713 171 E CB -0.348 29.324 29.700 -0.047 0.000 1.178 171 E HN 0.362 nan 8.360 nan 0.000 0.370 172 R N 0.155 120.452 120.500 -0.338 0.000 2.265 172 R HA 0.160 4.500 4.340 0.000 0.000 0.314 172 R C 0.362 176.512 176.300 -0.250 0.000 1.053 172 R CA -0.081 55.913 56.100 -0.177 0.000 0.931 172 R CB 0.442 30.727 30.300 -0.025 0.000 1.024 172 R HN 0.225 nan 8.270 nan 0.000 0.457 173 Y N 0.258 120.586 120.300 0.047 0.000 2.458 173 Y HA -0.029 4.521 4.550 0.000 0.000 0.254 173 Y C 0.816 176.737 175.900 0.035 0.000 1.120 173 Y CA -0.202 57.919 58.100 0.035 0.000 1.282 173 Y CB 0.453 38.925 38.460 0.020 0.000 1.109 173 Y HN 0.551 nan 8.280 nan 0.000 0.526 174 D N 1.474 121.977 120.400 0.171 0.000 2.671 174 D HA 0.028 4.668 4.640 0.000 0.000 0.228 174 D C 0.159 176.506 176.300 0.079 0.000 1.102 174 D CA 0.295 54.369 54.000 0.124 0.000 1.044 174 D CB -0.522 40.357 40.800 0.131 0.000 1.113 174 D HN 0.235 nan 8.370 nan 0.000 0.480 175 T N -3.831 110.745 114.554 0.037 0.000 2.804 175 T HA 0.311 4.661 4.350 0.000 0.000 0.290 175 T C 0.753 175.461 174.700 0.013 0.000 1.099 175 T CA -1.031 61.048 62.100 -0.034 0.000 1.011 175 T CB 0.764 69.587 68.868 -0.075 0.000 1.291 175 T HN 0.025 nan 8.240 nan 0.000 0.523 176 F N 1.666 121.544 119.950 -0.120 0.000 2.065 176 F HA -0.162 4.365 4.527 0.000 0.000 0.298 176 F C 2.553 178.331 175.800 -0.036 0.000 1.112 176 F CA 2.619 60.575 58.000 -0.075 0.000 1.212 176 F CB -0.393 38.555 39.000 -0.087 0.000 0.975 176 F HN 0.806 nan 8.300 nan 0.000 0.476 177 T N -2.978 111.457 114.554 -0.198 0.000 3.054 177 T HA 0.248 4.598 4.350 0.000 0.000 0.259 177 T C 1.761 176.387 174.700 -0.124 0.000 1.092 177 T CA 0.614 62.556 62.100 -0.263 0.000 1.121 177 T CB -0.303 68.518 68.868 -0.078 0.000 0.912 177 T HN 0.731 nan 8.240 nan 0.000 0.489 178 G N 1.783 110.562 108.800 -0.035 0.000 2.166 178 G HA2 -0.283 3.677 3.960 0.000 0.000 0.260 178 G HA3 -0.283 3.677 3.960 0.000 0.000 0.260 178 G C 0.118 175.115 174.900 0.161 0.000 0.986 178 G CA 0.278 45.417 45.100 0.065 0.000 0.683 178 G HN 0.707 nan 8.290 nan 0.000 0.527 179 R N -1.078 119.479 120.500 0.094 0.000 2.711 179 R HA 0.682 5.022 4.340 0.000 0.000 0.284 179 R C -0.740 175.594 176.300 0.056 0.000 0.968 179 R CA -0.821 55.356 56.100 0.129 0.000 0.924 179 R CB 2.485 32.830 30.300 0.076 0.000 1.162 179 R HN 0.074 nan 8.270 nan 0.000 0.465 180 V N 2.567 122.532 119.914 0.084 0.000 2.487 180 V HA 0.186 4.306 4.120 0.000 0.000 0.298 180 V C 0.121 176.279 176.094 0.106 0.000 1.028 180 V CA -0.841 61.464 62.300 0.008 0.000 0.860 180 V CB 1.980 33.706 31.823 -0.161 0.000 0.991 180 V HN 0.532 nan 8.190 nan 0.000 0.427 181 V N 5.814 125.803 119.914 0.125 0.000 3.032 181 V HA 0.058 4.178 4.120 0.000 0.000 0.307 181 V C 1.823 177.985 176.094 0.114 0.000 1.097 181 V CA 0.734 63.109 62.300 0.124 0.000 1.191 181 V CB 0.974 32.883 31.823 0.143 0.000 0.964 181 V HN 0.980 nan 8.190 nan 0.000 0.494 182 R N 3.359 123.897 120.500 0.063 0.000 2.103 182 R HA -0.200 4.140 4.340 0.000 0.000 0.242 182 R C 2.313 178.600 176.300 -0.022 0.000 1.142 182 R CA 2.358 58.475 56.100 0.029 0.000 0.960 182 R CB -0.366 29.940 30.300 0.010 0.000 0.858 182 R HN 0.831 nan 8.270 nan 0.000 0.439 183 R N -0.562 119.883 120.500 -0.091 0.000 2.133 183 R HA -0.186 4.154 4.340 0.000 0.000 0.247 183 R C 1.129 177.180 176.300 -0.414 0.000 1.151 183 R CA 2.065 57.984 56.100 -0.300 0.000 0.971 183 R CB -0.216 29.800 30.300 -0.473 0.000 0.866 183 R HN 0.326 nan 8.270 nan 0.000 0.447 184 F N 0.199 120.173 119.950 0.040 0.000 2.678 184 F HA 0.233 4.760 4.527 0.000 0.000 0.305 184 F C 0.351 176.160 175.800 0.016 0.000 1.090 184 F CA -0.522 57.500 58.000 0.038 0.000 1.272 184 F CB 0.477 39.502 39.000 0.041 0.000 1.060 184 F HN -0.079 nan 8.300 nan 0.000 0.576 185 Q N 0.488 120.376 119.800 0.146 0.000 2.289 185 Q HA 0.316 4.656 4.340 0.000 0.000 0.273 185 Q C 1.248 177.292 176.000 0.073 0.000 1.029 185 Q CA 0.895 56.786 55.803 0.146 0.000 0.896 185 Q CB 0.706 29.517 28.738 0.122 0.000 1.182 185 Q HN 0.522 nan 8.270 nan 0.000 0.385 186 G N 1.773 110.627 108.800 0.089 0.000 2.199 186 G HA2 -0.336 3.624 3.960 0.000 0.000 0.254 186 G HA3 -0.336 3.624 3.960 0.000 0.000 0.254 186 G C 0.376 175.229 174.900 -0.079 0.000 0.982 186 G CA 0.314 45.419 45.100 0.007 0.000 0.632 186 G HN 0.737 nan 8.290 nan 0.000 0.529 190 E N 0.194 120.264 120.200 -0.216 0.000 2.023 190 E HA -0.173 4.178 4.350 0.000 0.000 0.196 190 E C 1.278 177.791 176.600 -0.146 0.000 1.003 190 E CA 2.267 58.486 56.400 -0.303 0.000 0.809 190 E CB -0.261 29.049 29.700 -0.651 0.000 0.755 190 E HN 0.479 nan 8.360 nan 0.000 0.449 191 W N 0.718 122.028 121.300 0.017 0.000 2.363 191 W HA -0.169 4.491 4.660 0.000 0.000 0.296 191 W C 2.638 179.123 176.519 -0.056 0.000 1.212 191 W CA 0.463 57.782 57.345 -0.043 0.000 1.260 191 W CB -0.178 29.204 29.460 -0.131 0.000 1.131 191 W HN 0.222 nan 8.180 nan 0.000 0.530 192 Q N 0.351 120.237 119.800 0.143 0.000 2.061 192 Q HA -0.143 4.197 4.340 0.000 0.000 0.204 192 Q C 0.688 176.729 176.000 0.068 0.000 0.984 192 Q CA 0.999 56.849 55.803 0.079 0.000 0.846 192 Q CB -0.367 28.405 28.738 0.056 0.000 0.902 192 Q HN 0.145 nan 8.270 nan 0.000 0.421 196 V N 2.289 122.217 119.914 0.023 0.000 2.599 196 V HA 0.096 4.216 4.120 0.000 0.000 0.300 196 V C 1.803 177.838 176.094 -0.098 0.000 1.034 196 V CA 0.440 62.704 62.300 -0.060 0.000 1.115 196 V CB 1.184 32.943 31.823 -0.107 0.000 0.934 196 V HN 0.290 nan 8.190 nan 0.000 0.485 197 L N 3.885 125.031 121.223 -0.127 0.000 2.162 197 L HA 0.155 4.495 4.340 0.000 0.000 0.205 197 L C 0.888 177.645 176.870 -0.188 0.000 1.086 197 L CA 1.046 55.794 54.840 -0.153 0.000 0.778 197 L CB -0.188 41.794 42.059 -0.129 0.000 0.928 197 L HN 1.004 nan 8.230 nan 0.000 0.446 198 N N -2.791 115.776 118.700 -0.222 0.000 3.046 198 N HA 0.357 5.097 4.740 0.000 0.000 0.243 198 N C -1.385 173.957 175.510 -0.281 0.000 1.452 198 N CA -0.793 52.142 53.050 -0.192 0.000 0.882 198 N CB 1.020 39.447 38.487 -0.100 0.000 1.425 198 N HN -0.284 nan 8.380 nan 0.000 0.517 199 F N 0.034 119.929 119.950 -0.091 0.000 2.450 199 F HA 0.563 5.090 4.527 0.000 0.000 0.332 199 F C 0.078 175.820 175.800 -0.096 0.000 1.093 199 F CA 0.024 57.955 58.000 -0.115 0.000 1.003 199 F CB 1.755 40.667 39.000 -0.147 0.000 1.151 199 F HN 0.808 nan 8.300 nan 0.000 0.474 203 S N 0.668 116.364 115.700 -0.006 0.000 2.402 203 S HA 0.004 4.474 4.470 0.000 0.000 0.229 203 S C 2.155 176.746 174.600 -0.015 0.000 1.021 203 S CA 0.934 59.126 58.200 -0.013 0.000 0.974 203 S CB -0.116 63.077 63.200 -0.013 0.000 0.800 203 S HN 0.275 nan 8.310 nan 0.000 0.484 204 A N 1.742 124.557 122.820 -0.009 0.000 1.902 204 A HA -0.017 4.303 4.320 0.000 0.000 0.217 204 A C 2.423 180.008 177.584 0.003 0.000 1.181 204 A CA 2.073 54.112 52.037 0.004 0.000 0.623 204 A CB -1.608 17.400 19.000 0.013 0.000 0.818 204 A HN 0.565 nan 8.150 nan 0.000 0.443 205 T N -0.007 114.542 114.554 -0.008 0.000 2.737 205 T HA -0.100 4.250 4.350 0.000 0.000 0.265 205 T C 1.869 176.498 174.700 -0.119 0.000 1.038 205 T CA 1.442 63.527 62.100 -0.025 0.000 1.144 205 T CB -0.387 68.475 68.868 -0.010 0.000 0.866 205 T HN 0.326 nan 8.240 nan 0.000 0.434 206 L N 1.168 122.327 121.223 -0.107 0.000 1.989 206 L HA -0.006 4.334 4.340 0.000 0.000 0.211 206 L C 2.160 178.943 176.870 -0.144 0.000 1.071 206 L CA 1.733 56.481 54.840 -0.153 0.000 0.749 206 L CB -0.758 41.245 42.059 -0.092 0.000 0.890 206 L HN 0.247 nan 8.230 nan 0.000 0.431 207 L N -1.128 120.054 121.223 -0.068 0.000 2.056 207 L HA -0.084 4.256 4.340 0.000 0.000 0.207 207 L C 1.333 178.193 176.870 -0.017 0.000 1.078 207 L CA 0.713 55.538 54.840 -0.024 0.000 0.749 207 L CB -1.174 40.894 42.059 0.014 0.000 0.901 207 L HN 0.254 nan 8.230 nan 0.000 0.433 211 A N 1.394 124.207 122.820 -0.012 0.000 2.024 211 A HA -0.108 4.212 4.320 0.000 0.000 0.220 211 A C 1.953 179.593 177.584 0.094 0.000 1.164 211 A CA 2.565 54.672 52.037 0.116 0.000 0.643 211 A CB -0.531 18.642 19.000 0.287 0.000 0.806 211 A HN 1.111 nan 8.150 nan 0.000 0.451 212 S N -2.393 113.241 115.700 -0.111 0.000 2.556 212 S HA 0.242 4.712 4.470 0.000 0.000 0.216 212 S C 0.905 175.450 174.600 -0.091 0.000 0.970 212 S CA 0.645 58.714 58.200 -0.219 0.000 0.912 212 S CB 0.195 63.081 63.200 -0.523 0.000 0.790 212 S HN 0.252 nan 8.310 nan 0.000 0.504 213 S N 0.149 115.812 115.700 -0.061 0.000 2.780 213 S HA 0.520 4.990 4.470 0.000 0.000 0.248 213 S C 1.014 175.615 174.600 0.001 0.000 1.036 213 S CA -0.036 58.143 58.200 -0.034 0.000 1.061 213 S CB 0.758 63.910 63.200 -0.080 0.000 1.037 213 S HN 1.016 nan 8.310 nan 0.000 0.584 214 G N 2.013 110.825 108.800 0.020 0.000 2.176 214 G HA2 -0.234 3.726 3.960 0.000 0.000 0.252 214 G HA3 -0.234 3.726 3.960 0.000 0.000 0.252 214 G C -0.187 174.746 174.900 0.054 0.000 1.024 214 G CA 0.192 45.317 45.100 0.041 0.000 0.755 214 G HN 0.454 nan 8.290 nan 0.000 0.507 215 L N -0.836 120.421 121.223 0.056 0.000 2.334 215 L HA 0.620 4.960 4.340 0.000 0.000 0.272 215 L C 0.610 177.549 176.870 0.115 0.000 1.020 215 L CA -1.045 53.863 54.840 0.113 0.000 0.812 215 L CB 1.591 43.729 42.059 0.132 0.000 1.264 215 L HN -0.032 nan 8.230 nan 0.000 0.439 216 K N 1.566 122.055 120.400 0.149 0.000 2.156 216 K HA 0.806 5.126 4.320 0.000 0.000 0.271 216 K C -0.846 175.848 176.600 0.156 0.000 0.995 216 K CA -0.407 55.950 56.287 0.118 0.000 0.890 216 K CB 1.904 34.450 32.500 0.077 0.000 1.073 216 K HN 0.700 nan 8.250 nan 0.000 0.454 217 A N 1.506 124.391 122.820 0.109 0.000 2.594 217 A HA 0.840 5.160 4.320 0.000 0.000 0.295 217 A C -0.979 176.641 177.584 0.060 0.000 1.071 217 A CA -0.539 51.563 52.037 0.108 0.000 0.685 217 A CB 2.071 21.116 19.000 0.075 0.000 1.285 217 A HN 0.757 nan 8.150 nan 0.000 0.405 218 G N -1.373 107.458 108.800 0.051 0.000 2.649 218 G HA2 0.603 4.563 3.960 0.000 0.000 0.290 218 G HA3 0.603 4.563 3.960 0.000 0.000 0.290 218 G C -1.559 173.353 174.900 0.020 0.000 1.426 218 G CA 0.152 45.266 45.100 0.023 0.000 0.794 218 G HN 1.924 nan 8.290 nan 0.000 0.483 219 C N 0.627 119.931 119.300 0.007 0.000 2.516 219 C HA 0.767 5.227 4.460 0.000 0.000 0.338 219 C C -0.707 174.284 174.990 0.001 0.000 1.132 219 C CA -0.429 58.593 59.018 0.007 0.000 1.310 219 C CB 0.226 27.969 27.740 0.004 0.000 1.898 219 C HN 0.913 nan 8.230 nan 0.000 0.452 220 V N 6.074 125.990 119.914 0.003 0.000 2.628 220 V HA 0.968 5.088 4.120 0.000 0.000 0.306 220 V C -0.084 176.013 176.094 0.006 0.000 1.045 220 V CA 0.382 62.682 62.300 0.001 0.000 0.905 220 V CB 1.846 33.667 31.823 -0.004 0.000 0.997 220 V HN 1.423 nan 8.190 nan 0.000 0.436 221 A N 4.098 126.923 122.820 0.009 0.000 2.488 221 A HA 0.841 5.161 4.320 0.000 0.000 0.298 221 A C -0.156 177.437 177.584 0.015 0.000 1.044 221 A CA -0.107 51.937 52.037 0.011 0.000 0.693 221 A CB 1.659 20.665 19.000 0.010 0.000 1.272 221 A HN 1.481 nan 8.150 nan 0.000 0.402 222 G N 0.316 109.125 108.800 0.014 0.000 2.390 222 G HA2 0.501 4.461 3.960 0.000 0.000 0.270 222 G HA3 0.501 4.461 3.960 0.000 0.000 0.270 222 G C -0.347 174.562 174.900 0.016 0.000 1.211 222 G CA -0.267 44.842 45.100 0.016 0.000 0.842 222 G HN 0.923 nan 8.290 nan 0.000 0.519 223 V N 4.310 124.234 119.914 0.016 0.000 2.405 223 V HA 0.078 4.198 4.120 0.000 0.000 0.264 223 V C 1.473 177.575 176.094 0.013 0.000 1.048 223 V CA -0.059 62.247 62.300 0.009 0.000 0.966 223 V CB 0.543 32.364 31.823 -0.003 0.000 1.015 223 V HN 0.763 nan 8.190 nan 0.000 0.477 224 I N 3.924 124.506 120.570 0.020 0.000 3.035 224 I HA 0.361 4.531 4.170 0.000 0.000 0.271 224 I C 0.644 176.776 176.117 0.025 0.000 1.190 224 I CA 0.693 62.007 61.300 0.024 0.000 1.472 224 I CB 0.316 38.334 38.000 0.031 0.000 1.116 224 I HN 0.517 nan 8.210 nan 0.000 0.443 225 I N -1.543 119.042 120.570 0.025 0.000 2.994 225 I HA 0.543 4.713 4.170 0.000 0.000 0.306 225 I C -1.273 174.849 176.117 0.009 0.000 1.195 225 I CA -0.828 60.485 61.300 0.022 0.000 1.001 225 I CB 2.008 40.028 38.000 0.033 0.000 1.244 225 I HN -0.116 nan 8.210 nan 0.000 0.437 226 N N 3.148 121.851 118.700 0.005 0.000 2.446 226 N HA 0.331 5.071 4.740 0.000 0.000 0.265 226 N C 0.374 175.890 175.510 0.010 0.000 0.975 226 N CA -0.544 52.503 53.050 -0.005 0.000 0.928 226 N CB 1.671 40.147 38.487 -0.018 0.000 1.160 226 N HN 0.631 nan 8.380 nan 0.000 0.495 227 R N 0.960 121.472 120.500 0.020 0.000 2.293 227 R HA -0.058 4.282 4.340 0.000 0.000 0.219 227 R C 1.155 177.477 176.300 0.035 0.000 1.091 227 R CA 1.143 57.264 56.100 0.036 0.000 1.004 227 R CB -0.565 29.777 30.300 0.070 0.000 0.865 227 R HN 0.670 nan 8.270 nan 0.000 0.469 228 T N -3.730 110.838 114.554 0.023 0.000 3.069 228 T HA 0.182 4.532 4.350 0.000 0.000 0.252 228 T C 0.803 175.515 174.700 0.020 0.000 1.053 228 T CA -0.189 61.925 62.100 0.023 0.000 0.964 228 T CB 0.552 69.431 68.868 0.018 0.000 1.005 228 T HN 0.068 nan 8.240 nan 0.000 0.532 239 K N 1.965 122.366 120.400 0.002 0.000 2.103 239 K HA -0.163 4.157 4.320 0.000 0.000 0.207 239 K C 1.516 178.116 176.600 -0.001 0.000 1.048 239 K CA 2.049 58.335 56.287 -0.001 0.000 0.930 239 K CB -0.205 32.294 32.500 -0.002 0.000 0.716 239 K HN 0.621 nan 8.250 nan 0.000 0.444 240 E N -0.266 119.935 120.200 0.001 0.000 2.418 240 E HA -0.040 4.310 4.350 0.000 0.000 0.197 240 E C 1.183 177.784 176.600 0.001 0.000 1.026 240 E CA 0.870 57.271 56.400 0.001 0.000 0.862 240 E CB -0.130 29.571 29.700 0.002 0.000 0.799 240 E HN 0.073 nan 8.360 nan 0.000 0.518 241 T N 0.874 115.430 114.554 0.003 0.000 3.021 241 T HA -0.014 4.336 4.350 0.000 0.000 0.245 241 T C 1.562 176.264 174.700 0.002 0.000 1.028 241 T CA 0.374 62.476 62.100 0.005 0.000 1.139 241 T CB 0.043 68.916 68.868 0.008 0.000 0.884 241 T HN 0.163 nan 8.240 nan 0.000 0.457 242 E N 1.339 121.539 120.200 0.001 0.000 2.085 242 E HA -0.135 4.215 4.350 0.000 0.000 0.194 242 E C 2.437 179.033 176.600 -0.006 0.000 0.994 242 E CA 1.130 57.528 56.400 -0.003 0.000 0.801 242 E CB -0.136 29.561 29.700 -0.005 0.000 0.743 242 E HN 0.442 nan 8.360 nan 0.000 0.453 243 A N 1.247 124.063 122.820 -0.006 0.000 1.855 243 A HA -0.172 4.148 4.320 0.000 0.000 0.215 243 A C 2.094 179.674 177.584 -0.007 0.000 1.191 243 A CA 1.282 53.314 52.037 -0.008 0.000 0.613 243 A CB -0.410 18.585 19.000 -0.007 0.000 0.829 243 A HN 0.055 nan 8.150 nan 0.000 0.442 244 R N 0.140 120.638 120.500 -0.005 0.000 2.091 244 R HA -0.154 4.186 4.340 0.000 0.000 0.238 244 R C 2.651 178.948 176.300 -0.005 0.000 1.136 244 R CA 1.939 58.036 56.100 -0.005 0.000 0.959 244 R CB -0.283 30.016 30.300 -0.002 0.000 0.856 244 R HN 0.714 nan 8.270 nan 0.000 0.437 245 S N 0.882 116.581 115.700 -0.003 0.000 2.382 245 S HA -0.158 4.312 4.470 0.000 0.000 0.228 245 S C 2.097 176.694 174.600 -0.005 0.000 1.027 245 S CA 1.410 59.609 58.200 -0.002 0.000 0.991 245 S CB -0.664 62.538 63.200 0.002 0.000 0.823 245 S HN 0.569 nan 8.310 nan 0.000 0.469 246 I N -0.449 120.116 120.570 -0.008 0.000 2.500 246 I HA 0.110 4.280 4.170 0.000 0.000 0.252 246 I C 2.471 178.581 176.117 -0.012 0.000 1.142 246 I CA 1.379 62.672 61.300 -0.011 0.000 1.451 246 I CB -0.393 37.597 38.000 -0.016 0.000 1.093 246 I HN 0.216 nan 8.210 nan 0.000 0.430 247 K N 1.693 122.086 120.400 -0.011 0.000 2.097 247 K HA -0.075 4.245 4.320 0.000 0.000 0.205 247 K C 2.066 178.659 176.600 -0.012 0.000 1.050 247 K CA 1.401 57.681 56.287 -0.012 0.000 0.938 247 K CB 0.001 32.495 32.500 -0.011 0.000 0.718 247 K HN 0.236 nan 8.250 nan 0.000 0.442 248 V N 0.644 120.551 119.914 -0.011 0.000 2.295 248 V HA -0.223 3.897 4.120 0.000 0.000 0.246 248 V C 2.197 178.283 176.094 -0.013 0.000 1.049 248 V CA 1.721 64.013 62.300 -0.013 0.000 1.024 248 V CB -0.044 31.772 31.823 -0.012 0.000 0.648 248 V HN 0.292 nan 8.190 nan 0.000 0.447 249 V N -0.686 119.222 119.914 -0.010 0.000 2.427 249 V HA -0.161 3.959 4.120 0.000 0.000 0.248 249 V C 2.324 178.410 176.094 -0.012 0.000 1.051 249 V CA 1.905 64.199 62.300 -0.010 0.000 1.048 249 V CB 0.371 32.192 31.823 -0.004 0.000 0.666 249 V HN 0.393 nan 8.190 nan 0.000 0.456 250 V N -0.174 119.733 119.914 -0.013 0.000 2.295 250 V HA -0.175 3.945 4.120 0.000 0.000 0.246 250 V C 2.642 178.727 176.094 -0.015 0.000 1.049 250 V CA 2.045 64.337 62.300 -0.014 0.000 1.024 250 V CB -0.661 31.154 31.823 -0.013 0.000 0.648 250 V HN 0.535 nan 8.190 nan 0.000 0.447 251 E N 0.262 120.453 120.200 -0.015 0.000 2.110 251 E HA -0.182 4.168 4.350 0.000 0.000 0.193 251 E C 2.322 178.911 176.600 -0.019 0.000 0.988 251 E CA 1.515 57.905 56.400 -0.016 0.000 0.804 251 E CB -0.460 29.230 29.700 -0.016 0.000 0.745 251 E HN 0.580 nan 8.360 nan 0.000 0.458 252 A N 1.147 123.954 122.820 -0.020 0.000 1.930 252 A HA -0.024 4.296 4.320 0.000 0.000 0.217 252 A C 2.400 179.970 177.584 -0.023 0.000 1.175 252 A CA 1.773 53.796 52.037 -0.024 0.000 0.627 252 A CB -0.466 18.520 19.000 -0.024 0.000 0.815 252 A HN 0.258 nan 8.150 nan 0.000 0.443 253 A N -0.161 122.646 122.820 -0.022 0.000 1.902 253 A HA -0.186 4.134 4.320 0.000 0.000 0.217 253 A C 2.247 179.816 177.584 -0.024 0.000 1.181 253 A CA 1.713 53.735 52.037 -0.026 0.000 0.623 253 A CB -0.526 18.458 19.000 -0.026 0.000 0.818 253 A HN 0.543 nan 8.150 nan 0.000 0.443 254 R N 0.115 120.603 120.500 -0.020 0.000 2.105 254 R HA -0.103 4.237 4.340 0.000 0.000 0.239 254 R C 0.612 176.902 176.300 -0.017 0.000 1.135 254 R CA 1.294 57.384 56.100 -0.017 0.000 0.967 254 R CB -0.189 30.102 30.300 -0.014 0.000 0.861 254 R HN 0.516 nan 8.270 nan 0.000 0.442 257 L N 0.000 121.211 121.223 -0.020 0.000 2.949 257 L HA 0.000 4.340 4.340 0.000 0.000 0.249 257 L CA 0.000 54.828 54.840 -0.019 0.000 0.813 257 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 257 L HN 0.000 nan 8.230 nan 0.000 0.502