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 2ogr_1_C DATA FIRST_RESID 6 DATA SEQUENCE HGLKEEMTMK YHMEGCVNGH KFVITGEGIG YPFKGKQTIN LCVIEGGPLP DATA SEQUENCE FSEDILSAGX XXXDRIFTEY PQDIVDYFKN SCPAGYTWGR SFLFEDGAVC DATA SEQUENCE ICNVDITVSV KENCIYHKSI FNGMNFPADG PVMKKMTTNW EASCEKIMPV DATA SEQUENCE PKQGILKGDV SMYLLLKDGG RYRCQFDTVY KAKSVPSKMP EWHFIQHKLL DATA SEQUENCE REDRSDAKNQ KWQLTEHAIA FPSALA 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.342 175.328 0.024 0.000 0.993 6 H CA 0.000 56.057 56.048 0.015 0.000 1.023 6 H CB 0.000 29.759 29.762 -0.004 0.000 1.292 7 G N 1.435 110.294 108.800 0.098 0.000 2.155 7 G HA2 -0.288 3.673 3.960 0.002 0.000 0.257 7 G HA3 -0.288 3.673 3.960 0.002 0.000 0.257 7 G C 0.117 175.077 174.900 0.100 0.000 0.983 7 G CA 0.591 45.741 45.100 0.083 0.000 0.676 7 G HN 0.277 nan 8.290 nan 0.000 0.528 8 L N -0.687 120.621 121.223 0.143 0.000 2.331 8 L HA 0.727 5.068 4.340 0.002 0.000 0.275 8 L C 0.551 177.567 176.870 0.242 0.000 1.022 8 L CA -0.895 54.046 54.840 0.169 0.000 0.812 8 L CB 1.710 43.860 42.059 0.151 0.000 1.257 8 L HN 0.029 nan 8.230 nan 0.000 0.435 9 K N 0.374 120.920 120.400 0.243 0.000 2.395 9 K HA 0.234 4.555 4.320 0.002 0.000 0.245 9 K C 0.387 177.183 176.600 0.326 0.000 1.017 9 K CA -0.791 55.634 56.287 0.230 0.000 0.852 9 K CB 2.393 34.975 32.500 0.137 0.000 1.311 9 K HN 0.533 nan 8.250 nan 0.000 0.452 10 E N 1.067 121.413 120.200 0.243 0.000 2.097 10 E HA -0.212 4.139 4.350 0.002 0.000 0.196 10 E C -0.245 176.568 176.600 0.354 0.000 1.000 10 E CA 1.552 58.135 56.400 0.306 0.000 0.804 10 E CB 0.344 30.157 29.700 0.190 0.000 0.740 10 E HN 0.396 nan 8.360 nan 0.000 0.454 11 E N -0.156 120.172 120.200 0.214 0.000 2.248 11 E HA 0.392 4.743 4.350 0.002 0.000 0.267 11 E C -1.184 175.428 176.600 0.020 0.000 0.877 11 E CA -0.509 55.908 56.400 0.028 0.000 0.759 11 E CB 1.227 30.978 29.700 0.085 0.000 1.182 11 E HN 0.071 nan 8.360 nan 0.000 0.418 12 M N 1.460 121.042 119.600 -0.030 0.000 2.618 12 M HA 0.345 4.826 4.480 0.002 0.000 0.281 12 M C -0.420 175.892 176.300 0.020 0.000 1.267 12 M CA -0.903 54.432 55.300 0.057 0.000 0.845 12 M CB 2.410 35.107 32.600 0.161 0.000 1.732 12 M HN 0.585 nan 8.290 nan 0.000 0.461 13 T N -0.655 113.919 114.554 0.033 0.000 2.948 13 T HA 0.927 5.278 4.350 0.002 0.000 0.285 13 T C -0.526 174.182 174.700 0.014 0.000 1.019 13 T CA -0.901 61.199 62.100 0.000 0.000 1.013 13 T CB 1.541 70.397 68.868 -0.020 0.000 1.117 13 T HN 0.686 nan 8.240 nan 0.000 0.533 14 M N -0.254 119.327 119.600 -0.031 0.000 2.569 14 M HA 0.636 5.117 4.480 0.002 0.000 0.279 14 M C -1.620 174.534 176.300 -0.243 0.000 1.253 14 M CA -0.935 54.298 55.300 -0.111 0.000 0.867 14 M CB 1.715 34.321 32.600 0.010 0.000 1.727 14 M HN 0.677 nan 8.290 nan 0.000 0.467 15 K N 0.787 120.886 120.400 -0.501 0.000 2.385 15 K HA 0.798 5.119 4.320 0.002 0.000 0.248 15 K C -1.928 174.349 176.600 -0.539 0.000 0.955 15 K CA -0.515 55.527 56.287 -0.409 0.000 0.816 15 K CB 2.692 34.848 32.500 -0.574 0.000 1.250 15 K HN 0.624 nan 8.250 nan 0.000 0.434 16 Y N 0.056 120.374 120.300 0.031 0.000 2.512 16 Y HA 0.369 4.919 4.550 0.001 0.000 0.348 16 Y C -0.318 175.666 175.900 0.140 0.000 0.990 16 Y CA -0.873 57.281 58.100 0.091 0.000 1.033 16 Y CB 1.882 40.332 38.460 -0.016 0.000 1.259 16 Y HN 0.484 nan 8.280 nan 0.000 0.461 17 H N 3.845 123.044 119.070 0.216 0.000 2.934 17 H HA 0.466 5.023 4.556 0.002 0.000 0.340 17 H C -1.848 173.575 175.328 0.158 0.000 1.008 17 H CA -0.604 55.535 56.048 0.153 0.000 1.317 17 H CB 1.805 31.636 29.762 0.114 0.000 1.670 17 H HN 0.870 nan 8.280 nan 0.000 0.516 18 M N 4.691 124.256 119.600 -0.059 0.000 2.321 18 M HA 0.377 4.858 4.480 0.002 0.000 0.315 18 M C -1.402 174.889 176.300 -0.016 0.000 1.052 18 M CA -0.459 54.893 55.300 0.086 0.000 0.936 18 M CB 1.805 34.525 32.600 0.201 0.000 1.639 18 M HN 0.593 nan 8.290 nan 0.000 0.433 19 E N 2.780 122.997 120.200 0.028 0.000 2.199 19 E HA 0.760 5.111 4.350 0.002 0.000 0.269 19 E C -0.642 175.816 176.600 -0.238 0.000 0.899 19 E CA -0.803 55.535 56.400 -0.104 0.000 0.772 19 E CB 2.431 32.135 29.700 0.007 0.000 1.155 19 E HN 0.897 nan 8.360 nan 0.000 0.408 20 G N 0.421 108.794 108.800 -0.712 0.000 2.649 20 G HA2 0.501 4.462 3.960 0.002 0.000 0.290 20 G HA3 0.501 4.462 3.960 0.002 0.000 0.290 20 G C -1.723 172.685 174.900 -0.820 0.000 1.426 20 G CA -0.469 44.151 45.100 -0.800 0.000 0.794 20 G HN 0.584 nan 8.290 nan 0.000 0.483 21 C N 0.448 119.604 119.300 -0.239 0.000 2.642 21 C HA 0.750 5.211 4.460 0.002 0.000 0.344 21 C C -1.093 174.027 174.990 0.217 0.000 1.110 21 C CA -0.278 58.752 59.018 0.020 0.000 1.298 21 C CB 0.373 28.110 27.740 -0.006 0.000 1.827 21 C HN 0.711 nan 8.230 nan 0.000 0.467 22 V N 6.706 126.804 119.914 0.306 0.000 2.531 22 V HA 0.492 4.613 4.120 0.002 0.000 0.301 22 V C 0.082 176.274 176.094 0.164 0.000 1.034 22 V CA -0.386 61.989 62.300 0.124 0.000 0.865 22 V CB 1.692 33.202 31.823 -0.521 0.000 0.995 22 V HN 0.978 nan 8.190 nan 0.000 0.424 23 N N 3.863 122.668 118.700 0.177 0.000 2.708 23 N HA -0.221 4.520 4.740 0.002 0.000 0.251 23 N C 1.193 176.804 175.510 0.168 0.000 1.017 23 N CA 1.844 54.995 53.050 0.169 0.000 0.742 23 N CB -0.944 37.651 38.487 0.180 0.000 0.943 23 N HN 1.525 nan 8.380 nan 0.000 0.539 24 G N -1.648 107.245 108.800 0.155 0.000 2.179 24 G HA2 -0.378 3.583 3.960 0.002 0.000 0.260 24 G HA3 -0.378 3.583 3.960 0.002 0.000 0.260 24 G C -0.110 174.897 174.900 0.179 0.000 0.977 24 G CA 0.649 45.830 45.100 0.135 0.000 0.641 24 G HN 0.879 nan 8.290 nan 0.000 0.533 25 H N 1.215 120.393 119.070 0.179 0.000 2.652 25 H HA 0.618 5.175 4.556 0.002 0.000 0.298 25 H C 0.596 176.110 175.328 0.310 0.000 1.076 25 H CA -0.443 55.749 56.048 0.241 0.000 1.360 25 H CB 0.429 30.373 29.762 0.304 0.000 1.421 25 H HN 0.231 nan 8.280 nan 0.000 0.464 26 K N 4.977 125.322 120.400 -0.091 0.000 2.185 26 K HA 0.290 4.611 4.320 0.002 0.000 0.271 26 K C -1.021 175.619 176.600 0.067 0.000 1.013 26 K CA -0.392 55.859 56.287 -0.060 0.000 0.943 26 K CB 0.896 33.331 32.500 -0.109 0.000 0.998 26 K HN 0.512 nan 8.250 nan 0.000 0.468 27 F N -2.117 117.883 119.950 0.083 0.000 2.693 27 F HA 0.576 5.104 4.527 0.002 0.000 0.309 27 F C -1.511 174.332 175.800 0.071 0.000 1.129 27 F CA -1.305 56.761 58.000 0.111 0.000 0.948 27 F CB 0.919 40.055 39.000 0.225 0.000 1.315 27 F HN 0.089 nan 8.300 nan 0.000 0.447 28 V N 2.993 123.050 119.914 0.239 0.000 2.577 28 V HA 0.574 4.695 4.120 0.002 0.000 0.303 28 V C -0.558 175.601 176.094 0.108 0.000 1.042 28 V CA -0.635 61.711 62.300 0.077 0.000 0.872 28 V CB 1.812 33.635 31.823 -0.000 0.000 0.998 28 V HN 0.757 nan 8.190 nan 0.000 0.423 29 I N 3.877 124.465 120.570 0.031 0.000 2.509 29 I HA 0.681 4.852 4.170 0.002 0.000 0.293 29 I C 0.136 176.167 176.117 -0.142 0.000 1.020 29 I CA -0.331 60.954 61.300 -0.025 0.000 1.088 29 I CB 2.634 40.656 38.000 0.037 0.000 1.267 29 I HN 0.764 nan 8.210 nan 0.000 0.430 30 T N 1.314 115.799 114.554 -0.115 0.000 2.924 30 T HA 0.931 5.283 4.350 0.002 0.000 0.291 30 T C -0.300 174.358 174.700 -0.070 0.000 1.045 30 T CA -0.875 61.194 62.100 -0.052 0.000 1.015 30 T CB 2.266 71.139 68.868 0.008 0.000 1.103 30 T HN 0.887 nan 8.240 nan 0.000 0.496 31 G N 0.455 109.271 108.800 0.028 0.000 2.608 31 G HA2 0.663 4.624 3.960 0.002 0.000 0.291 31 G HA3 0.663 4.624 3.960 0.002 0.000 0.291 31 G C -2.014 172.973 174.900 0.145 0.000 1.425 31 G CA -1.028 44.068 45.100 -0.007 0.000 0.787 31 G HN 1.055 nan 8.290 nan 0.000 0.484 32 E N -1.447 118.803 120.200 0.083 0.000 2.372 32 E HA 0.755 5.107 4.350 0.002 0.000 0.279 32 E C -0.230 176.411 176.600 0.068 0.000 0.946 32 E CA -0.473 55.990 56.400 0.104 0.000 0.769 32 E CB 1.472 31.182 29.700 0.016 0.000 1.230 32 E HN 1.337 nan 8.360 nan 0.000 0.442 33 G N 0.568 109.423 108.800 0.092 0.000 2.687 33 G HA2 0.712 4.673 3.960 0.002 0.000 0.291 33 G HA3 0.712 4.673 3.960 0.002 0.000 0.291 33 G C -1.356 173.529 174.900 -0.024 0.000 1.420 33 G CA -0.946 44.166 45.100 0.019 0.000 0.796 33 G HN 0.535 nan 8.290 nan 0.000 0.485 34 I N -0.425 120.101 120.570 -0.072 0.000 2.730 34 I HA 0.778 4.949 4.170 0.002 0.000 0.298 34 I C 0.328 176.303 176.117 -0.237 0.000 1.089 34 I CA -0.782 60.438 61.300 -0.133 0.000 1.041 34 I CB 2.618 40.554 38.000 -0.106 0.000 1.235 34 I HN 0.855 nan 8.210 nan 0.000 0.423 35 G N 2.968 111.557 108.800 -0.352 0.000 2.692 35 G HA2 0.672 4.633 3.960 0.002 0.000 0.291 35 G HA3 0.672 4.633 3.960 0.002 0.000 0.291 35 G C -2.164 172.544 174.900 -0.321 0.000 1.423 35 G CA -0.440 44.475 45.100 -0.309 0.000 0.843 35 G HN 0.394 nan 8.290 nan 0.000 0.486 36 Y N 0.848 121.386 120.300 0.396 0.000 2.646 36 Y HA 0.353 4.905 4.550 0.003 0.000 0.334 36 Y C -1.804 174.320 175.900 0.373 0.000 1.004 36 Y CA -1.908 56.398 58.100 0.344 0.000 1.301 36 Y CB 2.552 41.142 38.460 0.217 0.000 1.093 36 Y HN 0.347 nan 8.280 nan 0.000 0.530 37 P HA -0.163 nan 4.420 nan 0.000 0.216 37 P C 0.983 178.166 177.300 -0.194 0.000 1.150 37 P CA 1.644 64.599 63.100 -0.241 0.000 0.837 37 P CB 0.121 31.432 31.700 -0.647 0.000 0.786 38 F N -1.086 118.950 119.950 0.144 0.000 2.710 38 F HA 0.069 4.597 4.527 0.001 0.000 0.298 38 F C 1.932 177.817 175.800 0.142 0.000 1.137 38 F CA 0.785 58.860 58.000 0.124 0.000 1.444 38 F CB -0.190 38.870 39.000 0.101 0.000 1.111 38 F HN -0.255 nan 8.300 nan 0.000 0.580 39 K N -0.124 120.471 120.400 0.325 0.000 2.353 39 K HA 0.290 4.611 4.320 0.002 0.000 0.195 39 K C 1.222 177.983 176.600 0.268 0.000 1.031 39 K CA 0.574 57.012 56.287 0.253 0.000 1.079 39 K CB -0.039 32.578 32.500 0.194 0.000 0.857 39 K HN 0.151 nan 8.250 nan 0.000 0.535 40 G N 2.390 111.362 108.800 0.286 0.000 2.246 40 G HA2 -0.301 3.660 3.960 0.002 0.000 0.273 40 G HA3 -0.301 3.660 3.960 0.002 0.000 0.273 40 G C -0.439 174.683 174.900 0.370 0.000 1.055 40 G CA 0.437 45.724 45.100 0.312 0.000 0.851 40 G HN 0.271 nan 8.290 nan 0.000 0.500 41 K N -0.085 120.533 120.400 0.364 0.000 2.324 41 K HA 0.637 4.958 4.320 0.002 0.000 0.253 41 K C 0.133 176.857 176.600 0.208 0.000 0.932 41 K CA -0.745 55.696 56.287 0.256 0.000 0.799 41 K CB 1.683 34.276 32.500 0.155 0.000 1.154 41 K HN 0.548 nan 8.250 nan 0.000 0.425 42 Q N 0.219 120.055 119.800 0.060 0.000 2.416 42 Q HA 0.553 4.894 4.340 0.002 0.000 0.281 42 Q C -1.255 174.717 176.000 -0.045 0.000 1.067 42 Q CA -1.114 54.618 55.803 -0.118 0.000 0.809 42 Q CB 2.211 30.691 28.738 -0.430 0.000 1.418 42 Q HN 0.339 nan 8.270 nan 0.000 0.411 43 T N 2.098 116.611 114.554 -0.068 0.000 2.881 43 T HA 0.654 5.005 4.350 0.002 0.000 0.291 43 T C -0.592 174.056 174.700 -0.085 0.000 0.990 43 T CA -0.606 61.470 62.100 -0.041 0.000 0.976 43 T CB 0.650 69.522 68.868 0.006 0.000 0.970 43 T HN 0.619 nan 8.240 nan 0.000 0.438 44 I N 0.638 121.135 120.570 -0.121 0.000 2.828 44 I HA 0.746 4.917 4.170 0.002 0.000 0.302 44 I C -1.250 174.746 176.117 -0.202 0.000 1.101 44 I CA -1.098 60.090 61.300 -0.188 0.000 1.031 44 I CB 2.405 40.174 38.000 -0.386 0.000 1.231 44 I HN 0.365 nan 8.210 nan 0.000 0.427 45 N N 5.098 123.671 118.700 -0.213 0.000 2.407 45 N HA 0.600 5.341 4.740 0.002 0.000 0.277 45 N C -1.422 173.875 175.510 -0.355 0.000 0.995 45 N CA -0.643 52.262 53.050 -0.242 0.000 0.903 45 N CB 1.729 40.131 38.487 -0.141 0.000 1.218 45 N HN 0.343 nan 8.380 nan 0.000 0.487 46 L N 1.333 122.201 121.223 -0.591 0.000 2.331 46 L HA 0.584 4.925 4.340 0.002 0.000 0.275 46 L C -0.277 176.205 176.870 -0.646 0.000 1.022 46 L CA -0.925 53.464 54.840 -0.752 0.000 0.812 46 L CB 1.292 42.557 42.059 -1.324 0.000 1.257 46 L HN 0.656 nan 8.230 nan 0.000 0.435 47 C N 2.920 121.957 119.300 -0.439 0.000 2.397 47 C HA 0.607 5.068 4.460 0.002 0.000 0.325 47 C C -0.028 174.852 174.990 -0.184 0.000 1.201 47 C CA -0.528 58.332 59.018 -0.263 0.000 1.377 47 C CB 0.930 28.584 27.740 -0.144 0.000 2.038 47 C HN 0.527 nan 8.230 nan 0.000 0.457 48 V N 8.653 128.507 119.914 -0.101 0.000 2.397 48 V HA 0.090 4.211 4.120 0.002 0.000 0.262 48 V C 1.124 177.229 176.094 0.019 0.000 1.047 48 V CA 0.615 62.917 62.300 0.004 0.000 1.003 48 V CB 0.232 32.097 31.823 0.070 0.000 1.037 48 V HN 0.859 nan 8.190 nan 0.000 0.480 49 I N 1.045 121.630 120.570 0.025 0.000 3.462 49 I HA 0.416 4.587 4.170 0.002 0.000 0.290 49 I C 0.656 176.804 176.117 0.052 0.000 1.236 49 I CA 0.527 61.844 61.300 0.029 0.000 1.418 49 I CB 0.359 38.370 38.000 0.017 0.000 1.102 49 I HN 0.474 nan 8.210 nan 0.000 0.441 50 E N 0.942 121.190 120.200 0.081 0.000 2.293 50 E HA 0.502 4.853 4.350 0.002 0.000 0.270 50 E C 0.072 176.765 176.600 0.154 0.000 0.879 50 E CA -0.391 56.063 56.400 0.091 0.000 0.756 50 E CB 1.947 31.689 29.700 0.069 0.000 1.208 50 E HN 0.280 nan 8.360 nan 0.000 0.428 51 G N 1.829 110.710 108.800 0.135 0.000 2.148 51 G HA2 -0.240 3.721 3.960 0.002 0.000 0.254 51 G HA3 -0.240 3.721 3.960 0.002 0.000 0.254 51 G C 0.420 175.504 174.900 0.307 0.000 0.981 51 G CA -0.062 45.174 45.100 0.226 0.000 0.670 51 G HN 0.712 nan 8.290 nan 0.000 0.528 52 G N 0.230 109.118 108.800 0.147 0.000 2.448 52 G HA2 0.683 4.644 3.960 0.002 0.000 0.285 52 G HA3 0.683 4.644 3.960 0.002 0.000 0.285 52 G C -1.125 173.796 174.900 0.035 0.000 1.176 52 G CA -0.381 44.755 45.100 0.059 0.000 0.852 52 G HN 0.348 nan 8.290 nan 0.000 0.530 53 P HA 0.253 nan 4.420 nan 0.000 0.275 53 P C -0.109 177.058 177.300 -0.222 0.000 1.227 53 P CA -0.420 62.617 63.100 -0.104 0.000 0.781 53 P CB 1.172 32.806 31.700 -0.111 0.000 0.906 54 L N 4.588 125.581 121.223 -0.383 0.000 2.453 54 L HA 0.105 4.446 4.340 0.002 0.000 0.272 54 L C -0.944 175.500 176.870 -0.709 0.000 1.182 54 L CA -1.315 53.084 54.840 -0.734 0.000 0.858 54 L CB 0.001 41.296 42.059 -1.273 0.000 1.120 54 L HN 0.330 nan 8.230 nan 0.000 0.474 55 P HA -0.009 nan 4.420 nan 0.000 0.249 55 P C -0.400 176.714 177.300 -0.310 0.000 1.229 55 P CA 0.510 63.366 63.100 -0.406 0.000 0.788 55 P CB -0.059 31.463 31.700 -0.295 0.000 1.072 56 F N -2.000 117.727 119.950 -0.371 0.000 2.575 56 F HA 0.703 5.231 4.527 0.002 0.000 0.330 56 F C 0.444 175.985 175.800 -0.431 0.000 1.056 56 F CA -2.101 55.659 58.000 -0.400 0.000 0.964 56 F CB 0.209 38.934 39.000 -0.459 0.000 1.258 56 F HN -0.380 nan 8.300 nan 0.000 0.484 57 S N 1.326 116.886 115.700 -0.234 0.000 2.544 57 S HA 0.016 4.487 4.470 0.002 0.000 0.290 57 S C 1.196 175.609 174.600 -0.312 0.000 1.276 57 S CA -0.267 57.747 58.200 -0.310 0.000 1.075 57 S CB 0.203 63.240 63.200 -0.271 0.000 0.849 57 S HN 0.743 nan 8.310 nan 0.000 0.494 58 E N 3.744 123.612 120.200 -0.553 0.000 2.333 58 E HA -0.158 4.193 4.350 0.002 0.000 0.198 58 E C 0.796 177.172 176.600 -0.373 0.000 1.007 58 E CA 0.797 56.772 56.400 -0.708 0.000 0.845 58 E CB -0.430 28.314 29.700 -1.594 0.000 0.766 58 E HN 0.715 nan 8.360 nan 0.000 0.507 59 D N 1.497 121.749 120.400 -0.246 0.000 2.263 59 D HA -0.100 4.541 4.640 0.002 0.000 0.208 59 D C 2.160 178.683 176.300 0.372 0.000 0.971 59 D CA 1.008 55.011 54.000 0.005 0.000 0.867 59 D CB -0.165 40.520 40.800 -0.192 0.000 0.929 59 D HN 0.502 nan 8.370 nan 0.000 0.492 60 I N -2.082 118.618 120.570 0.216 0.000 2.676 60 I HA -0.117 4.054 4.170 0.002 0.000 0.259 60 I C 1.859 178.061 176.117 0.142 0.000 1.194 60 I CA 0.863 62.399 61.300 0.393 0.000 1.473 60 I CB -0.295 37.787 38.000 0.138 0.000 1.096 60 I HN -0.130 nan 8.210 nan 0.000 0.443 61 L N 0.364 121.546 121.223 -0.068 0.000 2.418 61 L HA 0.061 4.402 4.340 0.002 0.000 0.218 61 L C 2.527 179.483 176.870 0.142 0.000 1.125 61 L CA 0.238 54.944 54.840 -0.223 0.000 0.835 61 L CB -0.463 41.506 42.059 -0.150 0.000 0.953 61 L HN 0.184 nan 8.230 nan 0.000 0.454 62 S N 0.864 116.739 115.700 0.292 0.000 2.370 62 S HA -0.182 4.289 4.470 0.002 0.000 0.226 62 S C 2.104 176.865 174.600 0.269 0.000 1.033 62 S CA 1.493 59.884 58.200 0.319 0.000 1.011 62 S CB -0.175 63.275 63.200 0.416 0.000 0.852 62 S HN 0.520 nan 8.310 nan 0.000 0.457 63 A N 1.126 124.118 122.820 0.288 0.000 2.206 63 A HA 0.405 4.726 4.320 0.002 0.000 0.211 63 A C 1.218 179.091 177.584 0.483 0.000 1.158 63 A CA 0.630 52.829 52.037 0.269 0.000 0.761 63 A CB -0.609 18.494 19.000 0.171 0.000 0.801 63 A HN 0.457 nan 8.150 nan 0.000 0.473 70 R N 2.380 122.957 120.500 0.129 0.000 2.328 70 R HA 0.084 4.425 4.340 0.002 0.000 0.207 70 R C 1.686 177.812 176.300 -0.291 0.000 1.056 70 R CA 0.236 56.081 56.100 -0.425 0.000 1.016 70 R CB -0.096 29.191 30.300 -1.688 0.000 0.872 70 R HN 0.592 nan 8.270 nan 0.000 0.471 71 I N 0.029 120.584 120.570 -0.025 0.000 2.335 71 I HA -0.247 3.924 4.170 0.002 0.000 0.251 71 I C 0.432 176.348 176.117 -0.335 0.000 1.129 71 I CA 1.193 62.389 61.300 -0.172 0.000 1.402 71 I CB -0.161 37.695 38.000 -0.239 0.000 1.069 71 I HN -0.066 nan 8.210 nan 0.000 0.424 72 F N 1.206 121.192 119.950 0.060 0.000 2.573 72 F HA 0.222 4.750 4.527 0.001 0.000 0.349 72 F C 0.242 176.079 175.800 0.061 0.000 1.213 72 F CA 0.066 58.110 58.000 0.072 0.000 1.300 72 F CB -0.218 38.856 39.000 0.123 0.000 1.661 72 F HN -0.205 nan 8.300 nan 0.000 0.616 73 T N -0.016 114.607 114.554 0.115 0.000 2.971 73 T HA 0.132 4.483 4.350 0.002 0.000 0.304 73 T C -0.718 174.038 174.700 0.092 0.000 1.038 73 T CA -0.905 61.244 62.100 0.082 0.000 1.007 73 T CB 1.952 70.859 68.868 0.066 0.000 1.055 73 T HN 0.344 nan 8.240 nan 0.000 0.451 74 E N 2.597 122.809 120.200 0.020 0.000 2.217 74 E HA 0.173 4.524 4.350 0.002 0.000 0.279 74 E C -1.256 175.274 176.600 -0.116 0.000 1.068 74 E CA -0.232 56.181 56.400 0.021 0.000 0.882 74 E CB 0.424 30.132 29.700 0.014 0.000 1.039 74 E HN 0.547 nan 8.360 nan 0.000 0.418 75 Y N 4.703 124.968 120.300 -0.059 0.000 2.341 75 Y HA 0.299 4.850 4.550 0.002 0.000 0.337 75 Y C -1.821 174.024 175.900 -0.091 0.000 1.014 75 Y CA -2.202 55.840 58.100 -0.098 0.000 1.111 75 Y CB 1.416 39.835 38.460 -0.067 0.000 1.194 75 Y HN 0.575 nan 8.280 nan 0.000 0.462 76 P HA 0.017 nan 4.420 nan 0.000 0.266 76 P C 0.145 177.473 177.300 0.047 0.000 1.195 76 P CA 0.038 63.127 63.100 -0.020 0.000 0.768 76 P CB 0.755 32.412 31.700 -0.071 0.000 0.838 77 Q N 1.438 121.258 119.800 0.033 0.000 2.234 77 Q HA -0.161 4.180 4.340 0.002 0.000 0.206 77 Q C 0.860 176.867 176.000 0.011 0.000 0.980 77 Q CA 1.467 57.289 55.803 0.032 0.000 0.869 77 Q CB -0.183 28.568 28.738 0.022 0.000 0.912 77 Q HN 0.659 nan 8.270 nan 0.000 0.436 78 D N -0.311 120.087 120.400 -0.004 0.000 2.328 78 D HA 0.044 4.685 4.640 0.002 0.000 0.226 78 D C 0.467 176.742 176.300 -0.040 0.000 1.066 78 D CA 0.256 54.242 54.000 -0.022 0.000 0.861 78 D CB 0.283 41.067 40.800 -0.027 0.000 0.912 78 D HN 0.205 nan 8.370 nan 0.000 0.521 79 I N 1.293 121.845 120.570 -0.030 0.000 2.433 79 I HA 0.128 4.299 4.170 0.002 0.000 0.292 79 I C 0.053 176.123 176.117 -0.079 0.000 1.001 79 I CA -1.207 60.052 61.300 -0.069 0.000 1.119 79 I CB 2.781 40.715 38.000 -0.111 0.000 1.289 79 I HN -0.303 nan 8.210 nan 0.000 0.438 80 V N 4.581 124.423 119.914 -0.120 0.000 2.599 80 V HA -0.067 4.054 4.120 0.002 0.000 0.300 80 V C 0.305 176.192 176.094 -0.346 0.000 1.034 80 V CA 0.385 62.585 62.300 -0.167 0.000 1.115 80 V CB 0.614 32.371 31.823 -0.110 0.000 0.934 80 V HN 0.663 nan 8.190 nan 0.000 0.485 81 D N 3.701 123.815 120.400 -0.478 0.000 2.500 81 D HA 0.086 4.727 4.640 0.002 0.000 0.219 81 D C 0.662 176.627 176.300 -0.559 0.000 1.137 81 D CA -0.407 53.093 54.000 -0.832 0.000 0.946 81 D CB 0.297 40.627 40.800 -0.784 0.000 1.022 81 D HN 0.570 nan 8.370 nan 0.000 0.518 82 Y N 3.316 123.187 120.300 -0.716 0.000 2.139 82 Y HA -0.310 4.241 4.550 0.001 0.000 0.282 82 Y C 1.124 176.558 175.900 -0.777 0.000 1.179 82 Y CA 1.912 59.555 58.100 -0.761 0.000 1.161 82 Y CB -0.125 37.750 38.460 -0.975 0.000 0.970 82 Y HN 0.356 nan 8.280 nan 0.000 0.511 83 F N -0.213 119.532 119.950 -0.342 0.000 2.149 83 F HA -0.080 4.447 4.527 0.001 0.000 0.294 83 F C 2.309 177.851 175.800 -0.430 0.000 1.095 83 F CA 1.382 59.105 58.000 -0.461 0.000 1.276 83 F CB -0.468 38.290 39.000 -0.403 0.000 1.023 83 F HN -0.221 nan 8.300 nan 0.000 0.480 84 K N 0.169 120.419 120.400 -0.251 0.000 2.097 84 K HA -0.110 4.211 4.320 0.002 0.000 0.205 84 K C 1.543 177.780 176.600 -0.604 0.000 1.050 84 K CA 1.147 57.237 56.287 -0.327 0.000 0.938 84 K CB -0.333 31.997 32.500 -0.283 0.000 0.718 84 K HN 0.139 nan 8.250 nan 0.000 0.442 85 N N 0.824 119.100 118.700 -0.707 0.000 2.364 85 N HA -0.124 4.617 4.740 0.002 0.000 0.183 85 N C 1.666 176.824 175.510 -0.586 0.000 1.022 85 N CA 1.416 53.940 53.050 -0.876 0.000 0.883 85 N CB -0.171 37.991 38.487 -0.542 0.000 0.965 85 N HN 0.219 nan 8.380 nan 0.000 0.438 86 S N -1.227 114.196 115.700 -0.463 0.000 2.489 86 S HA 0.063 4.534 4.470 0.002 0.000 0.228 86 S C 1.035 175.566 174.600 -0.115 0.000 0.995 86 S CA -0.298 57.733 58.200 -0.280 0.000 0.934 86 S CB -0.303 62.755 63.200 -0.236 0.000 0.771 86 S HN 0.138 nan 8.310 nan 0.000 0.522 87 C N 3.644 122.869 119.300 -0.125 0.000 2.534 87 C HA 0.458 4.919 4.460 0.002 0.000 0.385 87 C C -0.622 174.405 174.990 0.063 0.000 1.264 87 C CA -1.276 57.740 59.018 -0.003 0.000 2.342 87 C CB 1.097 28.840 27.740 0.006 0.000 2.564 87 C HN 0.410 nan 8.230 nan 0.000 0.603 88 P HA 0.042 nan 4.420 nan 0.000 0.240 88 P C 1.023 178.345 177.300 0.037 0.000 1.190 88 P CA 0.938 64.070 63.100 0.052 0.000 0.781 88 P CB 0.026 31.756 31.700 0.051 0.000 0.931 89 A N 0.381 123.218 122.820 0.028 0.000 1.908 89 A HA 0.253 4.574 4.320 0.002 0.000 0.218 89 A C 1.426 179.033 177.584 0.038 0.000 1.181 89 A CA 1.842 53.892 52.037 0.020 0.000 0.627 89 A CB -1.453 17.555 19.000 0.013 0.000 0.818 89 A HN 0.424 nan 8.150 nan 0.000 0.445 90 G N -2.305 106.541 108.800 0.077 0.000 2.512 90 G HA2 0.150 4.111 3.960 0.002 0.000 0.210 90 G HA3 0.150 4.111 3.960 0.002 0.000 0.210 90 G C -0.280 174.785 174.900 0.276 0.000 1.295 90 G CA 0.130 45.338 45.100 0.179 0.000 0.934 90 G HN 1.972 nan 8.290 nan 0.000 0.554 91 Y N -2.346 118.017 120.300 0.105 0.000 2.725 91 Y HA 0.835 5.386 4.550 0.002 0.000 0.333 91 Y C 0.062 176.087 175.900 0.207 0.000 1.242 91 Y CA -0.217 57.988 58.100 0.175 0.000 1.059 91 Y CB 1.142 39.770 38.460 0.280 0.000 1.306 91 Y HN 1.544 nan 8.280 nan 0.000 0.454 92 T N -1.065 113.576 114.554 0.144 0.000 2.916 92 T HA 0.748 5.099 4.350 0.002 0.000 0.292 92 T C -1.358 173.518 174.700 0.293 0.000 1.064 92 T CA -0.629 61.474 62.100 0.006 0.000 1.011 92 T CB 2.262 71.138 68.868 0.014 0.000 1.152 92 T HN 1.312 nan 8.240 nan 0.000 0.510 93 W N -0.348 120.998 121.300 0.077 0.000 3.167 93 W HA 0.701 5.362 4.660 0.002 0.000 0.324 93 W C -1.122 175.391 176.519 -0.010 0.000 1.230 93 W CA -1.696 55.695 57.345 0.077 0.000 1.184 93 W CB 1.427 30.971 29.460 0.140 0.000 1.414 93 W HN 1.115 nan 8.180 nan 0.000 0.551 94 G N 1.737 110.719 108.800 0.304 0.000 2.524 94 G HA2 0.687 4.648 3.960 0.002 0.000 0.310 94 G HA3 0.687 4.648 3.960 0.002 0.000 0.310 94 G C -1.906 173.112 174.900 0.196 0.000 1.279 94 G CA -1.226 43.991 45.100 0.195 0.000 0.974 94 G HN 0.632 nan 8.290 nan 0.000 0.484 95 R N 0.189 120.788 120.500 0.166 0.000 2.584 95 R HA 0.593 4.934 4.340 0.002 0.000 0.276 95 R C -0.594 175.605 176.300 -0.168 0.000 1.046 95 R CA -0.512 55.522 56.100 -0.109 0.000 0.906 95 R CB 1.832 31.977 30.300 -0.259 0.000 1.215 95 R HN 0.722 nan 8.270 nan 0.000 0.449 96 S N 2.773 118.309 115.700 -0.274 0.000 2.509 96 S HA 0.644 5.115 4.470 0.002 0.000 0.297 96 S C -0.842 173.564 174.600 -0.324 0.000 1.118 96 S CA -0.645 57.469 58.200 -0.144 0.000 1.074 96 S CB 1.036 64.189 63.200 -0.077 0.000 1.038 96 S HN 0.357 nan 8.310 nan 0.000 0.498 97 F N 1.592 121.441 119.950 -0.169 0.000 2.445 97 F HA 0.469 4.997 4.527 0.002 0.000 0.348 97 F C -0.363 175.330 175.800 -0.179 0.000 1.125 97 F CA -0.978 56.887 58.000 -0.224 0.000 0.983 97 F CB 1.424 40.316 39.000 -0.181 0.000 1.198 97 F HN 0.403 nan 8.300 nan 0.000 0.436 98 L N 4.936 126.110 121.223 -0.081 0.000 2.301 98 L HA 0.441 4.782 4.340 0.002 0.000 0.278 98 L C -0.694 176.098 176.870 -0.131 0.000 1.022 98 L CA -0.509 54.304 54.840 -0.046 0.000 0.854 98 L CB 0.435 42.469 42.059 -0.042 0.000 1.226 98 L HN 0.417 nan 8.230 nan 0.000 0.429 99 F N 1.196 121.154 119.950 0.013 0.000 2.410 99 F HA 0.058 4.587 4.527 0.002 0.000 0.334 99 F C 1.786 177.543 175.800 -0.073 0.000 1.134 99 F CA -0.390 57.565 58.000 -0.075 0.000 1.227 99 F CB 0.802 39.788 39.000 -0.024 0.000 1.194 99 F HN 0.536 nan 8.300 nan 0.000 0.571 100 E N -0.136 120.097 120.200 0.055 0.000 2.265 100 E HA -0.206 4.145 4.350 0.002 0.000 0.196 100 E C 0.423 177.113 176.600 0.150 0.000 0.996 100 E CA 1.429 57.874 56.400 0.075 0.000 0.832 100 E CB -0.419 29.322 29.700 0.067 0.000 0.756 100 E HN 0.683 nan 8.360 nan 0.000 0.491 101 D N -0.453 120.095 120.400 0.246 0.000 2.388 101 D HA 0.147 4.788 4.640 0.002 0.000 0.221 101 D C 1.192 177.566 176.300 0.124 0.000 1.133 101 D CA 0.207 54.330 54.000 0.204 0.000 0.831 101 D CB 0.513 41.471 40.800 0.263 0.000 0.962 101 D HN 0.309 nan 8.370 nan 0.000 0.502 102 G N -0.557 108.304 108.800 0.102 0.000 2.175 102 G HA2 -0.151 3.810 3.960 0.002 0.000 0.244 102 G HA3 -0.151 3.810 3.960 0.002 0.000 0.244 102 G C 0.533 175.421 174.900 -0.020 0.000 0.982 102 G CA -0.008 45.116 45.100 0.039 0.000 0.641 102 G HN 0.813 nan 8.290 nan 0.000 0.527 103 A N -0.374 122.403 122.820 -0.073 0.000 2.407 103 A HA 0.704 5.025 4.320 0.002 0.000 0.248 103 A C 0.239 177.775 177.584 -0.080 0.000 1.082 103 A CA 0.639 52.452 52.037 -0.373 0.000 0.785 103 A CB 1.078 19.312 19.000 -1.275 0.000 1.020 103 A HN 1.267 nan 8.150 nan 0.000 0.489 104 V N 1.165 120.995 119.914 -0.139 0.000 2.686 104 V HA 0.452 4.573 4.120 0.002 0.000 0.306 104 V C -0.400 175.713 176.094 0.031 0.000 1.065 104 V CA -0.566 61.753 62.300 0.032 0.000 0.894 104 V CB 1.282 33.107 31.823 0.002 0.000 1.004 104 V HN 1.105 nan 8.190 nan 0.000 0.424 105 C N 5.008 124.394 119.300 0.142 0.000 2.779 105 C HA 0.768 5.229 4.460 0.002 0.000 0.314 105 C C -0.324 174.682 174.990 0.027 0.000 1.231 105 C CA -0.822 58.175 59.018 -0.035 0.000 1.652 105 C CB 1.586 29.146 27.740 -0.299 0.000 2.198 105 C HN 0.768 nan 8.230 nan 0.000 0.483 106 I N 1.052 121.526 120.570 -0.160 0.000 2.582 106 I HA 0.482 4.653 4.170 0.002 0.000 0.292 106 I C -0.771 175.232 176.117 -0.190 0.000 1.066 106 I CA -0.111 61.163 61.300 -0.043 0.000 1.053 106 I CB 1.735 39.713 38.000 -0.037 0.000 1.241 106 I HN 0.661 nan 8.210 nan 0.000 0.421 107 C N 6.335 125.664 119.300 0.049 0.000 2.498 107 C HA 0.549 5.010 4.460 0.002 0.000 0.316 107 C C -0.809 174.158 174.990 -0.039 0.000 1.209 107 C CA -0.410 58.622 59.018 0.024 0.000 1.518 107 C CB 0.993 28.941 27.740 0.347 0.000 2.147 107 C HN 0.731 nan 8.230 nan 0.000 0.483 108 N N 3.515 122.117 118.700 -0.162 0.000 2.314 108 N HA 0.663 5.404 4.740 0.002 0.000 0.294 108 N C -1.417 173.825 175.510 -0.446 0.000 1.029 108 N CA -0.262 52.620 53.050 -0.280 0.000 0.845 108 N CB 2.270 40.670 38.487 -0.145 0.000 1.321 108 N HN 0.477 nan 8.380 nan 0.000 0.481 109 V N 1.170 120.632 119.914 -0.753 0.000 2.656 109 V HA 0.305 4.426 4.120 0.002 0.000 0.307 109 V C -0.576 175.233 176.094 -0.476 0.000 1.051 109 V CA -0.789 61.078 62.300 -0.722 0.000 0.893 109 V CB 2.411 33.483 31.823 -1.251 0.000 0.999 109 V HN 0.562 nan 8.190 nan 0.000 0.426 110 D N 3.982 124.223 120.400 -0.265 0.000 2.408 110 D HA 0.550 5.191 4.640 0.002 0.000 0.243 110 D C -1.018 175.172 176.300 -0.184 0.000 1.075 110 D CA -0.201 53.681 54.000 -0.195 0.000 0.832 110 D CB 1.584 42.314 40.800 -0.117 0.000 1.162 110 D HN 0.425 nan 8.370 nan 0.000 0.515 111 I N 2.469 122.888 120.570 -0.251 0.000 2.433 111 I HA 0.332 4.503 4.170 0.002 0.000 0.292 111 I C 0.121 176.148 176.117 -0.150 0.000 1.001 111 I CA -0.504 60.635 61.300 -0.268 0.000 1.119 111 I CB 2.212 40.007 38.000 -0.341 0.000 1.289 111 I HN 0.303 nan 8.210 nan 0.000 0.438 112 T N 4.379 118.861 114.554 -0.122 0.000 2.956 112 T HA 0.584 4.935 4.350 0.002 0.000 0.312 112 T C -1.086 173.622 174.700 0.013 0.000 1.151 112 T CA -0.591 61.487 62.100 -0.037 0.000 1.024 112 T CB 1.645 70.482 68.868 -0.052 0.000 1.140 112 T HN 0.158 nan 8.240 nan 0.000 0.473 113 V N 3.838 123.774 119.914 0.036 0.000 2.383 113 V HA 0.553 4.674 4.120 0.002 0.000 0.275 113 V C 0.769 176.907 176.094 0.073 0.000 1.036 113 V CA -0.708 61.634 62.300 0.070 0.000 0.889 113 V CB 1.210 33.069 31.823 0.060 0.000 0.985 113 V HN 1.032 nan 8.190 nan 0.000 0.459 114 S N 4.438 120.217 115.700 0.131 0.000 2.400 114 S HA 0.221 4.692 4.470 0.002 0.000 0.295 114 S C 0.959 175.611 174.600 0.087 0.000 1.113 114 S CA -0.587 57.671 58.200 0.097 0.000 1.064 114 S CB 1.015 64.308 63.200 0.155 0.000 0.990 114 S HN 0.464 nan 8.310 nan 0.000 0.502 115 V N 6.486 126.434 119.914 0.056 0.000 2.358 115 V HA -0.097 4.024 4.120 0.002 0.000 0.246 115 V C 2.522 178.646 176.094 0.050 0.000 1.047 115 V CA 1.378 63.709 62.300 0.052 0.000 1.035 115 V CB -0.522 31.324 31.823 0.039 0.000 0.658 115 V HN 0.703 nan 8.190 nan 0.000 0.452 116 K N 0.686 121.111 120.400 0.042 0.000 2.059 116 K HA -0.232 4.089 4.320 0.002 0.000 0.212 116 K C 1.869 178.500 176.600 0.052 0.000 1.050 116 K CA 1.991 58.302 56.287 0.039 0.000 0.927 116 K CB -0.464 32.055 32.500 0.030 0.000 0.714 116 K HN 0.648 nan 8.250 nan 0.000 0.447 117 E N 0.027 120.271 120.200 0.073 0.000 2.474 117 E HA -0.018 4.333 4.350 0.002 0.000 0.194 117 E C -0.064 176.581 176.600 0.074 0.000 1.041 117 E CA -0.186 56.263 56.400 0.082 0.000 0.874 117 E CB -0.088 29.688 29.700 0.126 0.000 0.914 117 E HN 0.224 nan 8.360 nan 0.000 0.498 118 N N 0.606 119.352 118.700 0.076 0.000 2.740 118 N HA -0.187 4.554 4.740 0.002 0.000 0.248 118 N C -1.828 173.727 175.510 0.075 0.000 1.062 118 N CA 0.478 53.572 53.050 0.074 0.000 0.704 118 N CB -1.552 36.972 38.487 0.063 0.000 0.968 118 N HN 0.273 nan 8.380 nan 0.000 0.547 119 C N 1.149 120.504 119.300 0.092 0.000 2.431 119 C HA 0.666 5.127 4.460 0.002 0.000 0.321 119 C C 0.040 175.081 174.990 0.085 0.000 1.202 119 C CA -1.073 57.977 59.018 0.053 0.000 1.398 119 C CB 0.364 28.113 27.740 0.014 0.000 2.047 119 C HN 0.343 nan 8.230 nan 0.000 0.465 120 I N 6.178 126.770 120.570 0.037 0.000 2.315 120 I HA 0.303 4.474 4.170 0.002 0.000 0.291 120 I C -0.806 175.190 176.117 -0.202 0.000 1.006 120 I CA -0.258 61.050 61.300 0.013 0.000 1.265 120 I CB 0.601 38.690 38.000 0.148 0.000 1.387 120 I HN 0.567 nan 8.210 nan 0.000 0.475 121 Y N 4.554 124.686 120.300 -0.279 0.000 2.323 121 Y HA 0.402 4.953 4.550 0.002 0.000 0.331 121 Y C -0.181 175.435 175.900 -0.472 0.000 1.092 121 Y CA -0.254 57.697 58.100 -0.250 0.000 1.150 121 Y CB 1.107 39.483 38.460 -0.141 0.000 1.200 121 Y HN 0.463 nan 8.280 nan 0.000 0.472 122 H N 1.805 120.825 119.070 -0.083 0.000 2.689 122 H HA 0.403 4.960 4.556 0.002 0.000 0.346 122 H C -0.831 174.529 175.328 0.054 0.000 1.037 122 H CA -1.093 54.934 56.048 -0.035 0.000 1.234 122 H CB 1.408 31.132 29.762 -0.064 0.000 1.572 122 H HN 0.250 nan 8.280 nan 0.000 0.524 123 K N 2.427 122.902 120.400 0.124 0.000 2.358 123 K HA 0.513 4.834 4.320 0.002 0.000 0.260 123 K C -0.916 175.721 176.600 0.061 0.000 0.956 123 K CA -0.434 55.927 56.287 0.123 0.000 0.834 123 K CB 1.532 34.064 32.500 0.054 0.000 1.102 123 K HN 0.685 nan 8.250 nan 0.000 0.431 124 S N 3.676 119.445 115.700 0.114 0.000 2.532 124 S HA 0.600 5.071 4.470 0.002 0.000 0.301 124 S C -0.349 174.302 174.600 0.085 0.000 1.083 124 S CA -0.866 57.366 58.200 0.052 0.000 1.025 124 S CB 1.475 64.755 63.200 0.133 0.000 1.056 124 S HN 0.382 nan 8.310 nan 0.000 0.494 125 I N 2.603 123.195 120.570 0.037 0.000 2.418 125 I HA 0.425 4.596 4.170 0.002 0.000 0.287 125 I C -1.275 174.896 176.117 0.091 0.000 1.008 125 I CA -0.448 60.882 61.300 0.050 0.000 1.104 125 I CB 1.219 39.216 38.000 -0.004 0.000 1.264 125 I HN 0.663 nan 8.210 nan 0.000 0.438 126 F N 7.013 126.963 119.950 -0.000 0.000 2.477 126 F HA 0.489 5.017 4.527 0.002 0.000 0.335 126 F C -0.437 175.369 175.800 0.011 0.000 1.130 126 F CA -0.373 57.656 58.000 0.047 0.000 0.948 126 F CB 1.039 40.137 39.000 0.164 0.000 1.154 126 F HN 0.374 nan 8.300 nan 0.000 0.439 127 N N 3.712 122.310 118.700 -0.169 0.000 2.296 127 N HA 0.657 5.398 4.740 0.002 0.000 0.294 127 N C -0.772 174.677 175.510 -0.102 0.000 1.033 127 N CA -0.590 52.438 53.050 -0.037 0.000 0.839 127 N CB 2.233 40.692 38.487 -0.047 0.000 1.395 127 N HN 0.815 nan 8.380 nan 0.000 0.479 128 G N 0.379 109.234 108.800 0.092 0.000 2.690 128 G HA2 0.736 4.697 3.960 0.002 0.000 0.293 128 G HA3 0.736 4.697 3.960 0.002 0.000 0.293 128 G C -1.019 173.955 174.900 0.124 0.000 1.399 128 G CA -0.576 44.603 45.100 0.131 0.000 0.890 128 G HN 0.472 nan 8.290 nan 0.000 0.485 129 M N -0.795 118.796 119.600 -0.014 0.000 2.773 129 M HA 0.730 5.211 4.480 0.002 0.000 0.270 129 M C -0.132 176.045 176.300 -0.205 0.000 1.238 129 M CA -0.855 54.425 55.300 -0.033 0.000 0.832 129 M CB 1.293 33.891 32.600 -0.002 0.000 1.672 129 M HN 0.433 nan 8.290 nan 0.000 0.480 130 N N -0.398 118.245 118.700 -0.095 0.000 2.776 130 N HA -0.144 4.597 4.740 0.002 0.000 0.250 130 N C -1.624 173.780 175.510 -0.176 0.000 1.112 130 N CA 0.591 53.574 53.050 -0.112 0.000 0.733 130 N CB -1.151 37.270 38.487 -0.108 0.000 1.097 130 N HN 0.709 nan 8.380 nan 0.000 0.558 131 F N 1.256 121.192 119.950 -0.023 0.000 2.472 131 F HA 0.285 4.813 4.527 0.002 0.000 0.364 131 F C -1.330 174.450 175.800 -0.034 0.000 1.090 131 F CA -1.483 56.484 58.000 -0.055 0.000 1.188 131 F CB 0.541 39.471 39.000 -0.116 0.000 1.105 131 F HN -0.082 nan 8.300 nan 0.000 0.536 132 P HA 0.029 nan 4.420 nan 0.000 0.268 132 P C 0.177 177.508 177.300 0.051 0.000 1.204 132 P CA 0.100 63.240 63.100 0.067 0.000 0.768 132 P CB 1.031 32.759 31.700 0.047 0.000 0.842 133 A N 3.428 126.269 122.820 0.035 0.000 1.948 133 A HA -0.200 4.121 4.320 0.002 0.000 0.220 133 A C 1.397 178.975 177.584 -0.011 0.000 1.177 133 A CA 1.778 53.824 52.037 0.014 0.000 0.636 133 A CB -0.823 18.185 19.000 0.014 0.000 0.815 133 A HN 0.510 nan 8.150 nan 0.000 0.449 134 D N -0.475 119.917 120.400 -0.013 0.000 2.340 134 D HA 0.182 4.823 4.640 0.002 0.000 0.217 134 D C 0.957 177.226 176.300 -0.053 0.000 1.081 134 D CA 0.629 54.610 54.000 -0.031 0.000 0.842 134 D CB 0.010 40.797 40.800 -0.021 0.000 0.934 134 D HN 0.399 nan 8.370 nan 0.000 0.511 135 G N 1.718 110.483 108.800 -0.058 0.000 2.580 135 G HA2 0.220 4.181 3.960 0.002 0.000 0.278 135 G HA3 0.220 4.181 3.960 0.002 0.000 0.278 135 G C -1.448 173.336 174.900 -0.195 0.000 1.212 135 G CA -0.888 44.144 45.100 -0.115 0.000 0.939 135 G HN -0.136 nan 8.290 nan 0.000 0.513 136 P HA -0.058 nan 4.420 nan 0.000 0.223 136 P C 1.742 178.843 177.300 -0.331 0.000 1.151 136 P CA 0.425 63.321 63.100 -0.341 0.000 0.787 136 P CB 0.227 31.648 31.700 -0.464 0.000 0.788 137 V N -0.194 119.506 119.914 -0.357 0.000 2.346 137 V HA -0.147 3.974 4.120 0.002 0.000 0.244 137 V C 2.600 178.532 176.094 -0.270 0.000 1.037 137 V CA 1.563 63.648 62.300 -0.358 0.000 1.029 137 V CB -0.959 30.516 31.823 -0.579 0.000 0.663 137 V HN 0.014 nan 8.190 nan 0.000 0.454 138 M N -0.551 118.934 119.600 -0.190 0.000 2.288 138 M HA 0.019 4.500 4.480 0.002 0.000 0.266 138 M C 1.676 177.900 176.300 -0.127 0.000 1.072 138 M CA 1.243 56.471 55.300 -0.121 0.000 1.132 138 M CB -0.912 31.659 32.600 -0.048 0.000 1.386 138 M HN 0.171 nan 8.290 nan 0.000 0.432 139 K N 0.960 121.278 120.400 -0.137 0.000 2.522 139 K HA 0.089 4.410 4.320 0.002 0.000 0.194 139 K C 0.041 176.549 176.600 -0.154 0.000 1.026 139 K CA -0.013 56.197 56.287 -0.129 0.000 1.119 139 K CB -0.221 32.211 32.500 -0.114 0.000 0.856 139 K HN 0.351 nan 8.250 nan 0.000 0.513 140 K N 0.489 120.776 120.400 -0.188 0.000 3.156 140 K HA -0.172 4.149 4.320 0.002 0.000 0.266 140 K C 0.324 176.812 176.600 -0.186 0.000 0.966 140 K CA 0.399 56.561 56.287 -0.208 0.000 0.719 140 K CB -0.574 31.797 32.500 -0.215 0.000 1.333 140 K HN 0.076 nan 8.250 nan 0.000 0.468 141 M N -0.025 119.463 119.600 -0.188 0.000 2.419 141 M HA 0.003 4.484 4.480 0.002 0.000 0.252 141 M C 0.689 176.892 176.300 -0.163 0.000 1.143 141 M CA 0.525 55.728 55.300 -0.161 0.000 0.985 141 M CB 0.023 32.533 32.600 -0.150 0.000 1.489 141 M HN 0.279 nan 8.290 nan 0.000 0.484 142 T N -1.982 112.458 114.554 -0.190 0.000 2.929 142 T HA 0.523 4.874 4.350 0.002 0.000 0.284 142 T C 1.119 175.713 174.700 -0.177 0.000 1.014 142 T CA -0.205 61.781 62.100 -0.191 0.000 1.051 142 T CB 1.971 70.695 68.868 -0.240 0.000 1.028 142 T HN 0.323 nan 8.240 nan 0.000 0.485 143 T N -0.773 113.690 114.554 -0.153 0.000 3.085 143 T HA 0.348 4.699 4.350 0.002 0.000 0.241 143 T C 0.432 175.064 174.700 -0.113 0.000 0.988 143 T CA -0.175 61.853 62.100 -0.120 0.000 1.117 143 T CB 0.061 68.883 68.868 -0.076 0.000 0.978 143 T HN 0.594 nan 8.240 nan 0.000 0.454 144 N N -0.626 118.001 118.700 -0.121 0.000 2.935 144 N HA 0.255 4.996 4.740 0.002 0.000 0.248 144 N C -2.060 173.405 175.510 -0.076 0.000 1.276 144 N CA -0.621 52.395 53.050 -0.057 0.000 0.906 144 N CB 1.296 39.807 38.487 0.039 0.000 1.564 144 N HN 0.294 nan 8.380 nan 0.000 0.500 145 W N 1.218 122.579 121.300 0.101 0.000 2.190 145 W HA 0.221 4.881 4.660 0.001 0.000 0.330 145 W C 1.336 177.909 176.519 0.090 0.000 1.299 145 W CA 0.000 57.412 57.345 0.112 0.000 1.215 145 W CB 0.399 29.926 29.460 0.113 0.000 1.147 145 W HN 0.361 nan 8.180 nan 0.000 0.563 146 E N 1.765 122.174 120.200 0.349 0.000 2.373 146 E HA 0.426 4.777 4.350 0.002 0.000 0.263 146 E C 0.049 176.773 176.600 0.206 0.000 1.073 146 E CA -0.535 55.997 56.400 0.220 0.000 0.894 146 E CB 0.760 30.569 29.700 0.182 0.000 1.008 146 E HN 0.510 nan 8.360 nan 0.000 0.420 147 A N 2.245 125.148 122.820 0.139 0.000 2.466 147 A HA 0.321 4.642 4.320 0.002 0.000 0.238 147 A C -0.128 177.512 177.584 0.094 0.000 1.074 147 A CA 0.397 52.504 52.037 0.118 0.000 0.774 147 A CB 0.275 19.324 19.000 0.082 0.000 1.015 147 A HN 0.616 nan 8.150 nan 0.000 0.498 148 S N -0.752 115.008 115.700 0.099 0.000 2.685 148 S HA 0.609 5.080 4.470 0.002 0.000 0.282 148 S C -0.906 173.749 174.600 0.091 0.000 1.159 148 S CA -0.407 57.838 58.200 0.075 0.000 0.833 148 S CB 1.319 64.529 63.200 0.017 0.000 1.151 148 S HN 1.642 nan 8.310 nan 0.000 0.485 149 C N 1.464 120.796 119.300 0.054 0.000 2.383 149 C HA 0.641 5.102 4.460 0.002 0.000 0.330 149 C C -0.365 174.696 174.990 0.119 0.000 1.168 149 C CA -0.202 58.842 59.018 0.044 0.000 1.374 149 C CB -0.296 27.362 27.740 -0.137 0.000 2.014 149 C HN 1.020 nan 8.230 nan 0.000 0.439 150 E N 4.064 124.402 120.200 0.229 0.000 2.249 150 E HA 0.324 4.675 4.350 0.002 0.000 0.280 150 E C -0.570 176.220 176.600 0.317 0.000 1.016 150 E CA -0.337 56.202 56.400 0.232 0.000 0.830 150 E CB 0.818 30.703 29.700 0.308 0.000 1.081 150 E HN 0.706 nan 8.360 nan 0.000 0.395 151 K N 5.115 125.667 120.400 0.254 0.000 2.201 151 K HA 0.275 4.596 4.320 0.002 0.000 0.278 151 K C -0.826 175.807 176.600 0.054 0.000 1.027 151 K CA -0.558 55.846 56.287 0.196 0.000 0.909 151 K CB 0.632 33.198 32.500 0.109 0.000 1.062 151 K HN 0.421 nan 8.250 nan 0.000 0.465 152 I N 5.725 126.261 120.570 -0.058 0.000 2.378 152 I HA 0.332 4.503 4.170 0.002 0.000 0.291 152 I C -0.461 175.594 176.117 -0.103 0.000 0.992 152 I CA -0.640 60.580 61.300 -0.134 0.000 1.154 152 I CB 1.426 39.178 38.000 -0.412 0.000 1.315 152 I HN 0.758 nan 8.210 nan 0.000 0.448 153 M N 8.165 127.746 119.600 -0.031 0.000 2.327 153 M HA 0.417 4.898 4.480 0.002 0.000 0.298 153 M C -2.605 173.690 176.300 -0.009 0.000 1.065 153 M CA -1.615 53.692 55.300 0.013 0.000 0.916 153 M CB 2.985 35.564 32.600 -0.034 0.000 1.630 153 M HN 0.222 nan 8.290 nan 0.000 0.442 154 P HA 0.197 nan 4.420 nan 0.000 0.275 154 P C -0.936 176.358 177.300 -0.011 0.000 1.228 154 P CA -0.383 62.704 63.100 -0.021 0.000 0.786 154 P CB 0.882 32.591 31.700 0.016 0.000 0.927 155 V N 5.144 125.045 119.914 -0.022 0.000 2.318 155 V HA 0.214 4.335 4.120 0.002 0.000 0.271 155 V C -2.065 174.033 176.094 0.006 0.000 1.030 155 V CA -1.929 60.367 62.300 -0.006 0.000 0.844 155 V CB 0.745 32.565 31.823 -0.004 0.000 1.015 155 V HN 0.502 nan 8.190 nan 0.000 0.460 156 P HA 0.126 nan 4.420 nan 0.000 0.262 156 P C 0.462 177.771 177.300 0.015 0.000 1.199 156 P CA 0.268 63.377 63.100 0.015 0.000 0.763 156 P CB 0.156 31.864 31.700 0.013 0.000 0.790 157 K N 1.584 121.996 120.400 0.020 0.000 3.573 157 K HA -0.221 4.100 4.320 0.002 0.000 0.280 157 K C 0.811 177.425 176.600 0.024 0.000 1.257 157 K CA 1.005 57.303 56.287 0.020 0.000 0.990 157 K CB -1.285 31.223 32.500 0.015 0.000 1.297 157 K HN 0.509 nan 8.250 nan 0.000 0.488 158 Q N -0.255 119.562 119.800 0.028 0.000 2.317 158 Q HA 0.145 4.486 4.340 0.002 0.000 0.220 158 Q C 0.994 177.028 176.000 0.058 0.000 0.873 158 Q CA 0.605 56.430 55.803 0.037 0.000 0.936 158 Q CB 1.248 30.005 28.738 0.032 0.000 1.105 158 Q HN 0.474 nan 8.270 nan 0.000 0.520 159 G N 2.389 111.228 108.800 0.065 0.000 2.198 159 G HA2 -0.264 3.697 3.960 0.002 0.000 0.260 159 G HA3 -0.264 3.697 3.960 0.002 0.000 0.260 159 G C 0.137 175.145 174.900 0.180 0.000 1.025 159 G CA 0.840 46.010 45.100 0.117 0.000 0.769 159 G HN 0.469 nan 8.290 nan 0.000 0.507 160 I N -3.630 116.984 120.570 0.073 0.000 3.108 160 I HA 0.903 5.074 4.170 0.002 0.000 0.312 160 I C -0.726 175.289 176.117 -0.169 0.000 1.095 160 I CA -1.798 59.508 61.300 0.009 0.000 1.000 160 I CB 1.832 39.876 38.000 0.073 0.000 1.229 160 I HN -0.142 nan 8.210 nan 0.000 0.454 161 L N 2.362 123.440 121.223 -0.241 0.000 2.333 161 L HA 0.598 4.939 4.340 0.002 0.000 0.269 161 L C -0.347 176.570 176.870 0.079 0.000 1.010 161 L CA -0.689 54.060 54.840 -0.152 0.000 0.818 161 L CB 1.689 43.567 42.059 -0.303 0.000 1.306 161 L HN 0.651 nan 8.230 nan 0.000 0.430 162 K N 0.400 120.841 120.400 0.068 0.000 2.221 162 K HA 0.760 5.081 4.320 0.002 0.000 0.258 162 K C -0.193 176.491 176.600 0.140 0.000 0.944 162 K CA -0.612 55.721 56.287 0.077 0.000 0.823 162 K CB 2.072 34.575 32.500 0.005 0.000 1.113 162 K HN 0.795 nan 8.250 nan 0.000 0.431 163 G N 0.948 109.849 108.800 0.169 0.000 2.420 163 G HA2 0.380 4.341 3.960 0.002 0.000 0.331 163 G HA3 0.380 4.341 3.960 0.002 0.000 0.331 163 G C -1.478 173.450 174.900 0.046 0.000 1.168 163 G CA -0.191 45.022 45.100 0.188 0.000 0.936 163 G HN 0.560 nan 8.290 nan 0.000 0.479 164 D N 0.027 120.451 120.400 0.040 0.000 2.736 164 D HA 0.441 5.082 4.640 0.002 0.000 0.243 164 D C -1.416 174.882 176.300 -0.003 0.000 1.304 164 D CA -0.438 53.558 54.000 -0.006 0.000 0.934 164 D CB 1.859 42.645 40.800 -0.022 0.000 1.382 164 D HN 0.377 nan 8.370 nan 0.000 0.571 165 V N 3.009 122.885 119.914 -0.064 0.000 2.733 165 V HA 0.568 4.689 4.120 0.002 0.000 0.306 165 V C -1.115 174.825 176.094 -0.257 0.000 1.084 165 V CA -0.569 61.649 62.300 -0.137 0.000 0.905 165 V CB 2.037 33.749 31.823 -0.184 0.000 1.010 165 V HN 0.593 nan 8.190 nan 0.000 0.424 166 S N 8.281 123.862 115.700 -0.199 0.000 2.411 166 S HA 0.617 5.088 4.470 0.002 0.000 0.294 166 S C -0.315 174.105 174.600 -0.301 0.000 1.115 166 S CA -0.615 57.435 58.200 -0.249 0.000 1.071 166 S CB 0.118 63.248 63.200 -0.116 0.000 0.967 166 S HN 0.645 nan 8.310 nan 0.000 0.488 167 M N 4.401 123.703 119.600 -0.496 0.000 2.537 167 M HA 0.444 4.925 4.480 0.002 0.000 0.324 167 M C -1.466 174.711 176.300 -0.206 0.000 1.187 167 M CA -0.431 54.647 55.300 -0.371 0.000 0.993 167 M CB 1.543 33.592 32.600 -0.918 0.000 1.666 167 M HN 0.624 nan 8.290 nan 0.000 0.461 168 Y N 1.615 122.052 120.300 0.228 0.000 2.361 168 Y HA 0.490 5.041 4.550 0.002 0.000 0.337 168 Y C -0.576 175.461 175.900 0.228 0.000 0.965 168 Y CA -0.934 57.291 58.100 0.209 0.000 1.091 168 Y CB 1.662 40.184 38.460 0.104 0.000 1.182 168 Y HN 0.471 nan 8.280 nan 0.000 0.450 169 L N 4.977 126.269 121.223 0.114 0.000 2.264 169 L HA 0.521 4.862 4.340 0.002 0.000 0.289 169 L C -0.970 175.886 176.870 -0.025 0.000 1.044 169 L CA -0.522 54.151 54.840 -0.279 0.000 0.807 169 L CB 0.427 42.071 42.059 -0.691 0.000 1.192 169 L HN 0.567 nan 8.230 nan 0.000 0.425 170 L N 5.730 126.922 121.223 -0.050 0.000 2.371 170 L HA 0.365 4.706 4.340 0.002 0.000 0.272 170 L C -0.127 176.714 176.870 -0.049 0.000 1.124 170 L CA -0.279 54.557 54.840 -0.005 0.000 0.816 170 L CB 0.732 42.791 42.059 0.001 0.000 1.129 170 L HN 0.525 nan 8.230 nan 0.000 0.448 171 L N 2.277 123.484 121.223 -0.028 0.000 2.358 171 L HA 0.368 4.709 4.340 0.002 0.000 0.268 171 L C 1.211 178.048 176.870 -0.055 0.000 1.032 171 L CA -0.865 53.941 54.840 -0.057 0.000 0.805 171 L CB 1.443 43.474 42.059 -0.047 0.000 1.253 171 L HN 0.592 nan 8.230 nan 0.000 0.452 172 K N 0.683 121.041 120.400 -0.070 0.000 2.074 172 K HA -0.171 4.150 4.320 0.002 0.000 0.209 172 K C 1.024 177.599 176.600 -0.043 0.000 1.048 172 K CA 1.909 58.160 56.287 -0.059 0.000 0.926 172 K CB -0.124 32.335 32.500 -0.068 0.000 0.713 172 K HN 0.716 nan 8.250 nan 0.000 0.444 173 D N -0.833 119.543 120.400 -0.040 0.000 2.338 173 D HA -0.011 4.630 4.640 0.002 0.000 0.239 173 D C 1.029 177.317 176.300 -0.020 0.000 1.095 173 D CA 0.884 54.867 54.000 -0.029 0.000 0.888 173 D CB 0.360 41.143 40.800 -0.028 0.000 0.899 173 D HN 0.395 nan 8.370 nan 0.000 0.525 174 G N 0.234 109.023 108.800 -0.019 0.000 2.199 174 G HA2 -0.230 3.731 3.960 0.002 0.000 0.254 174 G HA3 -0.230 3.731 3.960 0.002 0.000 0.254 174 G C 0.693 175.592 174.900 -0.001 0.000 0.982 174 G CA 0.024 45.117 45.100 -0.011 0.000 0.632 174 G HN 0.749 nan 8.290 nan 0.000 0.529 175 G N -0.178 108.625 108.800 0.005 0.000 2.653 175 G HA2 0.633 4.594 3.960 0.002 0.000 0.265 175 G HA3 0.633 4.594 3.960 0.002 0.000 0.265 175 G C 0.233 175.169 174.900 0.060 0.000 1.237 175 G CA 0.054 45.172 45.100 0.029 0.000 0.946 175 G HN 1.131 nan 8.290 nan 0.000 0.522 176 R N -1.782 118.787 120.500 0.114 0.000 2.750 176 R HA 0.577 4.918 4.340 0.002 0.000 0.281 176 R C -1.963 174.527 176.300 0.317 0.000 0.972 176 R CA -1.019 55.204 56.100 0.205 0.000 0.912 176 R CB 1.861 32.288 30.300 0.212 0.000 1.187 176 R HN 0.447 nan 8.270 nan 0.000 0.464 177 Y N 1.856 122.254 120.300 0.163 0.000 2.326 177 Y HA 0.405 4.956 4.550 0.002 0.000 0.329 177 Y C -0.769 175.228 175.900 0.162 0.000 0.973 177 Y CA -1.424 56.767 58.100 0.151 0.000 1.162 177 Y CB 1.480 39.999 38.460 0.098 0.000 1.147 177 Y HN 0.716 nan 8.280 nan 0.000 0.456 178 R N 4.801 125.232 120.500 -0.114 0.000 2.410 178 R HA 0.646 4.987 4.340 0.002 0.000 0.288 178 R C -1.451 174.611 176.300 -0.397 0.000 1.051 178 R CA -0.193 55.663 56.100 -0.405 0.000 1.021 178 R CB 0.652 30.720 30.300 -0.387 0.000 1.032 178 R HN 0.822 nan 8.270 nan 0.000 0.481 179 C N 3.845 122.920 119.300 -0.375 0.000 2.551 179 C HA 0.294 4.755 4.460 0.002 0.000 0.332 179 C C -1.042 173.761 174.990 -0.312 0.000 1.139 179 C CA -0.678 58.112 59.018 -0.380 0.000 1.328 179 C CB 1.626 29.137 27.740 -0.382 0.000 1.903 179 C HN 0.883 nan 8.230 nan 0.000 0.459 180 Q N 4.252 123.917 119.800 -0.226 0.000 2.322 180 Q HA 0.555 4.896 4.340 0.002 0.000 0.256 180 Q C -1.373 174.617 176.000 -0.017 0.000 0.960 180 Q CA 0.067 55.775 55.803 -0.159 0.000 0.934 180 Q CB 0.249 28.911 28.738 -0.127 0.000 1.200 180 Q HN 0.572 nan 8.270 nan 0.000 0.435 181 F N 2.734 122.474 119.950 -0.349 0.000 2.408 181 F HA 0.428 4.957 4.527 0.002 0.000 0.344 181 F C 0.064 175.665 175.800 -0.331 0.000 1.112 181 F CA -1.006 56.721 58.000 -0.456 0.000 1.096 181 F CB 1.224 39.911 39.000 -0.523 0.000 1.129 181 F HN 0.477 nan 8.300 nan 0.000 0.486 182 D N 2.137 122.440 120.400 -0.161 0.000 2.593 182 D HA 0.362 5.003 4.640 0.002 0.000 0.251 182 D C -0.699 175.474 176.300 -0.213 0.000 1.140 182 D CA -0.166 53.748 54.000 -0.143 0.000 0.855 182 D CB 2.496 43.232 40.800 -0.107 0.000 1.267 182 D HN 0.360 nan 8.370 nan 0.000 0.532 183 T N 0.534 114.957 114.554 -0.218 0.000 2.908 183 T HA 0.495 4.846 4.350 0.002 0.000 0.290 183 T C -0.215 174.296 174.700 -0.316 0.000 1.034 183 T CA -0.639 61.243 62.100 -0.362 0.000 1.010 183 T CB 2.304 70.774 68.868 -0.663 0.000 1.068 183 T HN 0.008 nan 8.240 nan 0.000 0.481 184 V N 2.591 122.328 119.914 -0.295 0.000 2.531 184 V HA 0.453 4.574 4.120 0.002 0.000 0.301 184 V C -1.491 174.538 176.094 -0.107 0.000 1.034 184 V CA -0.902 61.318 62.300 -0.134 0.000 0.865 184 V CB 1.064 32.878 31.823 -0.015 0.000 0.995 184 V HN 0.835 nan 8.190 nan 0.000 0.424 185 Y N 3.362 123.783 120.300 0.201 0.000 2.352 185 Y HA 0.624 5.175 4.550 0.002 0.000 0.339 185 Y C 0.217 176.313 175.900 0.326 0.000 0.992 185 Y CA -0.621 57.703 58.100 0.374 0.000 1.100 185 Y CB 1.743 40.429 38.460 0.377 0.000 1.192 185 Y HN 0.461 nan 8.280 nan 0.000 0.458 186 K N 2.684 123.457 120.400 0.621 0.000 2.613 186 K HA 0.739 5.060 4.320 0.002 0.000 0.248 186 K C -0.899 175.989 176.600 0.480 0.000 0.959 186 K CA -0.587 55.981 56.287 0.470 0.000 0.855 186 K CB 0.929 33.599 32.500 0.282 0.000 1.143 186 K HN 0.832 nan 8.250 nan 0.000 0.437 187 A N 3.524 126.583 122.820 0.399 0.000 2.483 187 A HA 0.090 4.411 4.320 0.002 0.000 0.238 187 A C 0.601 178.257 177.584 0.120 0.000 1.070 187 A CA 0.160 52.267 52.037 0.117 0.000 0.770 187 A CB 0.360 19.180 19.000 -0.300 0.000 1.008 187 A HN 0.953 nan 8.150 nan 0.000 0.497 188 K N 0.535 120.991 120.400 0.094 0.000 2.155 188 K HA -0.002 4.319 4.320 0.002 0.000 0.203 188 K C 0.219 176.835 176.600 0.026 0.000 1.052 188 K CA 1.244 57.568 56.287 0.062 0.000 0.948 188 K CB -0.003 32.527 32.500 0.050 0.000 0.728 188 K HN 0.644 nan 8.250 nan 0.000 0.448 189 S N 0.863 116.560 115.700 -0.004 0.000 2.509 189 S HA 0.198 4.669 4.470 0.002 0.000 0.297 189 S C -0.494 174.086 174.600 -0.033 0.000 1.118 189 S CA -1.005 57.184 58.200 -0.017 0.000 1.074 189 S CB 2.299 65.483 63.200 -0.028 0.000 1.038 189 S HN 0.089 nan 8.310 nan 0.000 0.498 190 V N 4.100 124.005 119.914 -0.014 0.000 2.493 190 V HA 0.234 4.355 4.120 0.002 0.000 0.292 190 V C -2.131 173.940 176.094 -0.038 0.000 1.016 190 V CA -1.131 61.164 62.300 -0.008 0.000 1.097 190 V CB -0.301 31.526 31.823 0.007 0.000 0.947 190 V HN 0.742 nan 8.190 nan 0.000 0.479 191 P HA 0.245 nan 4.420 nan 0.000 0.275 191 P C 0.585 177.858 177.300 -0.044 0.000 1.227 191 P CA 0.046 63.089 63.100 -0.094 0.000 0.781 191 P CB 1.483 33.112 31.700 -0.118 0.000 0.906 192 S N 1.285 116.954 115.700 -0.051 0.000 2.470 192 S HA 0.053 4.524 4.470 0.002 0.000 0.225 192 S C 0.688 175.274 174.600 -0.023 0.000 1.006 192 S CA 0.391 58.575 58.200 -0.028 0.000 0.934 192 S CB -0.085 63.101 63.200 -0.024 0.000 0.778 192 S HN 0.342 nan 8.310 nan 0.000 0.517 193 K N 0.981 121.360 120.400 -0.036 0.000 2.427 193 K HA 0.528 4.849 4.320 0.002 0.000 0.252 193 K C -1.108 175.486 176.600 -0.010 0.000 0.931 193 K CA -0.419 55.851 56.287 -0.028 0.000 0.793 193 K CB 1.814 34.287 32.500 -0.045 0.000 1.211 193 K HN 0.186 nan 8.250 nan 0.000 0.426 194 M N 3.004 122.611 119.600 0.011 0.000 2.465 194 M HA 0.401 4.882 4.480 0.002 0.000 0.316 194 M C -2.302 174.007 176.300 0.015 0.000 1.121 194 M CA -2.355 52.970 55.300 0.041 0.000 0.934 194 M CB 1.467 34.093 32.600 0.044 0.000 1.692 194 M HN 0.294 nan 8.290 nan 0.000 0.444 195 P HA 0.268 nan 4.420 nan 0.000 0.274 195 P C -0.664 176.671 177.300 0.058 0.000 1.237 195 P CA -0.227 62.888 63.100 0.026 0.000 0.793 195 P CB 0.897 32.651 31.700 0.090 0.000 0.977 196 E N 0.472 120.693 120.200 0.034 0.000 2.369 196 E HA 0.098 4.449 4.350 0.002 0.000 0.255 196 E C 0.072 176.744 176.600 0.121 0.000 1.172 196 E CA -0.498 55.919 56.400 0.028 0.000 0.932 196 E CB 0.358 30.002 29.700 -0.092 0.000 1.040 196 E HN 0.505 nan 8.360 nan 0.000 0.454 197 W N 3.177 124.490 121.300 0.022 0.000 2.170 197 W HA 0.088 4.749 4.660 0.002 0.000 0.342 197 W C -0.385 176.123 176.519 -0.019 0.000 1.294 197 W CA -0.055 57.259 57.345 -0.052 0.000 1.246 197 W CB -0.005 29.374 29.460 -0.136 0.000 1.156 197 W HN 0.646 nan 8.180 nan 0.000 0.572 198 H N 0.311 119.384 119.070 0.004 0.000 2.918 198 H HA 0.542 5.099 4.556 0.002 0.000 0.303 198 H C -2.026 173.241 175.328 -0.101 0.000 1.380 198 H CA -1.281 54.618 56.048 -0.249 0.000 1.134 198 H CB 0.713 30.386 29.762 -0.150 0.000 1.842 198 H HN 0.450 nan 8.280 nan 0.000 0.533 199 F N 0.091 120.194 119.950 0.255 0.000 2.470 199 F HA 0.606 5.134 4.527 0.001 0.000 0.329 199 F C 0.259 176.139 175.800 0.133 0.000 1.072 199 F CA -0.974 57.139 58.000 0.188 0.000 0.989 199 F CB 2.032 41.163 39.000 0.218 0.000 1.193 199 F HN 0.220 nan 8.300 nan 0.000 0.481 200 I N 2.068 122.792 120.570 0.256 0.000 2.439 200 I HA 0.237 4.408 4.170 0.002 0.000 0.285 200 I C -0.856 175.185 176.117 -0.128 0.000 1.021 200 I CA -0.677 60.612 61.300 -0.018 0.000 1.091 200 I CB 1.784 39.682 38.000 -0.170 0.000 1.242 200 I HN 0.520 nan 8.210 nan 0.000 0.439 201 Q N 5.472 125.234 119.800 -0.064 0.000 2.259 201 Q HA 0.454 4.796 4.340 0.002 0.000 0.249 201 Q C -0.953 174.875 176.000 -0.287 0.000 0.914 201 Q CA -0.432 55.322 55.803 -0.083 0.000 0.904 201 Q CB 1.632 30.400 28.738 0.051 0.000 1.213 201 Q HN 0.537 nan 8.270 nan 0.000 0.428 202 H N 1.016 120.098 119.070 0.021 0.000 2.768 202 H HA 0.466 5.024 4.556 0.002 0.000 0.371 202 H C -0.943 174.410 175.328 0.042 0.000 1.151 202 H CA -0.793 55.271 56.048 0.025 0.000 1.165 202 H CB 2.276 32.050 29.762 0.020 0.000 1.722 202 H HN 0.374 nan 8.280 nan 0.000 0.543 203 K N 2.392 122.916 120.400 0.207 0.000 2.541 203 K HA 0.317 4.638 4.320 0.002 0.000 0.250 203 K C -1.830 174.891 176.600 0.201 0.000 0.950 203 K CA -0.804 55.594 56.287 0.184 0.000 0.805 203 K CB 1.971 34.564 32.500 0.156 0.000 1.166 203 K HN 0.336 nan 8.250 nan 0.000 0.430 204 L N 5.717 127.061 121.223 0.202 0.000 2.381 204 L HA 0.565 4.906 4.340 0.002 0.000 0.274 204 L C -1.970 175.032 176.870 0.219 0.000 0.988 204 L CA -0.459 54.505 54.840 0.206 0.000 0.824 204 L CB 1.500 43.680 42.059 0.203 0.000 1.263 204 L HN 0.647 nan 8.230 nan 0.000 0.410 205 L N 4.896 126.227 121.223 0.181 0.000 2.381 205 L HA 0.665 5.006 4.340 0.002 0.000 0.268 205 L C -0.552 176.406 176.870 0.146 0.000 0.997 205 L CA -0.709 54.221 54.840 0.151 0.000 0.818 205 L CB 2.161 44.290 42.059 0.118 0.000 1.310 205 L HN 0.660 nan 8.230 nan 0.000 0.416 206 R N 2.017 122.591 120.500 0.122 0.000 2.670 206 R HA 0.567 4.908 4.340 0.002 0.000 0.289 206 R C -1.274 175.074 176.300 0.080 0.000 0.965 206 R CA -0.540 55.633 56.100 0.122 0.000 0.899 206 R CB 1.853 32.194 30.300 0.068 0.000 1.173 206 R HN 0.635 nan 8.270 nan 0.000 0.456 207 E N 2.116 122.383 120.200 0.111 0.000 2.218 207 E HA 0.102 4.453 4.350 0.002 0.000 0.263 207 E C -1.614 175.056 176.600 0.117 0.000 0.879 207 E CA -0.785 55.663 56.400 0.079 0.000 0.762 207 E CB 2.003 31.742 29.700 0.065 0.000 1.166 207 E HN 0.499 nan 8.360 nan 0.000 0.415 208 D N 1.782 122.221 120.400 0.064 0.000 2.424 208 D HA 0.021 4.662 4.640 0.002 0.000 0.244 208 D C -0.020 176.331 176.300 0.084 0.000 1.134 208 D CA 0.265 54.315 54.000 0.083 0.000 0.881 208 D CB 0.636 41.434 40.800 -0.003 0.000 1.191 208 D HN 0.221 nan 8.370 nan 0.000 0.445 209 R N 2.319 122.886 120.500 0.111 0.000 2.668 209 R HA 0.199 4.540 4.340 0.002 0.000 0.435 209 R C -0.459 175.869 176.300 0.047 0.000 1.059 209 R CA -0.461 55.675 56.100 0.060 0.000 1.073 209 R CB 0.049 30.375 30.300 0.044 0.000 1.401 209 R HN 0.246 nan 8.270 nan 0.000 0.590 210 S N 2.112 117.842 115.700 0.050 0.000 2.548 210 S HA 0.147 4.618 4.470 0.002 0.000 0.277 210 S C 0.264 174.872 174.600 0.012 0.000 1.315 210 S CA -0.216 58.005 58.200 0.035 0.000 1.050 210 S CB 0.969 64.186 63.200 0.028 0.000 0.918 210 S HN 0.344 nan 8.310 nan 0.000 0.497 211 D N 1.167 121.571 120.400 0.007 0.000 2.723 211 D HA 0.650 5.291 4.640 0.002 0.000 0.247 211 D C 0.819 177.118 176.300 -0.003 0.000 1.134 211 D CA -0.641 53.359 54.000 0.000 0.000 1.099 211 D CB -0.003 40.797 40.800 -0.000 0.000 1.287 211 D HN 0.344 nan 8.370 nan 0.000 0.634 212 A N -0.817 122.000 122.820 -0.004 0.000 2.016 212 A HA -0.038 4.283 4.320 0.002 0.000 0.217 212 A C 1.871 179.453 177.584 -0.003 0.000 1.162 212 A CA 1.018 53.052 52.037 -0.005 0.000 0.662 212 A CB -0.598 18.399 19.000 -0.005 0.000 0.812 212 A HN 0.445 nan 8.150 nan 0.000 0.450 213 K N -0.504 119.895 120.400 -0.001 0.000 2.076 213 K HA 0.038 4.359 4.320 0.002 0.000 0.204 213 K C -0.128 176.473 176.600 0.002 0.000 1.051 213 K CA 0.748 57.035 56.287 0.000 0.000 0.949 213 K CB 0.020 32.520 32.500 0.000 0.000 0.726 213 K HN 0.452 nan 8.250 nan 0.000 0.443 214 N N 0.402 119.102 118.700 0.001 0.000 2.284 214 N HA 0.055 4.796 4.740 0.002 0.000 0.289 214 N C -1.427 174.091 175.510 0.014 0.000 1.179 214 N CA -0.479 52.574 53.050 0.004 0.000 0.774 214 N CB 2.086 40.569 38.487 -0.006 0.000 1.548 214 N HN -0.009 nan 8.380 nan 0.000 0.473 215 Q N 1.579 121.396 119.800 0.029 0.000 2.295 215 Q HA 0.216 4.557 4.340 0.002 0.000 0.259 215 Q C -1.102 174.968 176.000 0.116 0.000 0.976 215 Q CA 0.297 56.147 55.803 0.077 0.000 0.923 215 Q CB 0.531 29.314 28.738 0.076 0.000 1.185 215 Q HN 0.361 nan 8.270 nan 0.000 0.410 216 K N 3.983 124.480 120.400 0.161 0.000 2.502 216 K HA 0.533 4.854 4.320 0.002 0.000 0.257 216 K C -1.586 175.172 176.600 0.262 0.000 0.938 216 K CA -0.712 55.613 56.287 0.063 0.000 0.819 216 K CB 1.753 34.238 32.500 -0.024 0.000 1.333 216 K HN 0.694 nan 8.250 nan 0.000 0.434 217 W N 0.256 121.513 121.300 -0.072 0.000 3.005 217 W HA 0.442 5.103 4.660 0.001 0.000 0.343 217 W C -1.678 174.805 176.519 -0.060 0.000 1.243 217 W CA -0.886 56.420 57.345 -0.065 0.000 1.186 217 W CB 0.894 30.309 29.460 -0.074 0.000 1.453 217 W HN 0.476 nan 8.180 nan 0.000 0.575 218 Q N 1.581 121.485 119.800 0.174 0.000 2.309 218 Q HA 0.715 5.056 4.340 0.002 0.000 0.264 218 Q C -1.526 174.565 176.000 0.153 0.000 1.008 218 Q CA -0.788 55.046 55.803 0.052 0.000 0.853 218 Q CB 1.819 30.583 28.738 0.044 0.000 1.314 218 Q HN 0.683 nan 8.270 nan 0.000 0.448 219 L N 2.563 123.825 121.223 0.066 0.000 2.365 219 L HA 0.624 4.965 4.340 0.002 0.000 0.273 219 L C -0.450 176.448 176.870 0.046 0.000 1.000 219 L CA -0.834 54.068 54.840 0.103 0.000 0.819 219 L CB 2.236 44.354 42.059 0.099 0.000 1.284 219 L HN 0.759 nan 8.230 nan 0.000 0.418 220 T N -1.290 113.312 114.554 0.080 0.000 2.863 220 T HA 0.620 4.971 4.350 0.002 0.000 0.285 220 T C -0.786 173.979 174.700 0.108 0.000 1.009 220 T CA -0.769 61.374 62.100 0.071 0.000 0.989 220 T CB 2.639 71.552 68.868 0.075 0.000 1.004 220 T HN 0.652 nan 8.240 nan 0.000 0.455 221 E N 0.845 121.113 120.200 0.112 0.000 2.314 221 E HA 0.363 4.714 4.350 0.002 0.000 0.272 221 E C -1.873 174.866 176.600 0.232 0.000 0.884 221 E CA -0.774 55.728 56.400 0.171 0.000 0.753 221 E CB 1.645 31.442 29.700 0.163 0.000 1.213 221 E HN 0.793 nan 8.360 nan 0.000 0.432 222 H N 1.809 120.955 119.070 0.127 0.000 2.744 222 H HA 0.681 5.238 4.556 0.001 0.000 0.339 222 H C -1.882 173.507 175.328 0.102 0.000 1.004 222 H CA -0.415 55.702 56.048 0.115 0.000 1.257 222 H CB 1.414 31.236 29.762 0.100 0.000 1.552 222 H HN 0.530 nan 8.280 nan 0.000 0.522 223 A N 5.998 128.909 122.820 0.151 0.000 2.393 223 A HA 0.713 5.034 4.320 0.002 0.000 0.306 223 A C -1.204 176.287 177.584 -0.155 0.000 1.050 223 A CA -0.651 51.336 52.037 -0.083 0.000 0.724 223 A CB 0.782 19.749 19.000 -0.055 0.000 1.248 223 A HN 0.609 nan 8.150 nan 0.000 0.424 224 I N 1.602 122.008 120.570 -0.274 0.000 2.533 224 I HA 0.547 4.718 4.170 0.002 0.000 0.290 224 I C 0.465 176.254 176.117 -0.547 0.000 1.056 224 I CA -0.666 60.392 61.300 -0.403 0.000 1.057 224 I CB 2.165 39.904 38.000 -0.436 0.000 1.240 224 I HN 0.750 nan 8.210 nan 0.000 0.423 225 A N 6.094 128.482 122.820 -0.720 0.000 2.354 225 A HA 0.818 5.139 4.320 0.002 0.000 0.269 225 A C -1.083 176.061 177.584 -0.734 0.000 1.109 225 A CA 0.198 51.835 52.037 -0.668 0.000 0.800 225 A CB 0.194 18.483 19.000 -1.185 0.000 1.045 225 A HN 0.550 nan 8.150 nan 0.000 0.489 226 F N 1.881 121.807 119.950 -0.041 0.000 2.601 226 F HA 0.538 5.066 4.527 0.000 0.000 0.309 226 F C -2.116 173.724 175.800 0.067 0.000 1.089 226 F CA -1.709 56.303 58.000 0.020 0.000 0.940 226 F CB 2.596 41.644 39.000 0.081 0.000 1.273 226 F HN 0.413 nan 8.300 nan 0.000 0.450 227 P HA 0.086 nan 4.420 nan 0.000 0.277 227 P C -0.389 176.986 177.300 0.126 0.000 1.271 227 P CA -0.377 62.727 63.100 0.007 0.000 0.795 227 P CB 1.155 32.822 31.700 -0.055 0.000 1.101 228 S N -0.479 115.178 115.700 -0.071 0.000 2.563 228 S HA 0.077 4.548 4.470 0.002 0.000 0.294 228 S C 1.622 176.311 174.600 0.148 0.000 1.279 228 S CA 0.118 58.435 58.200 0.196 0.000 1.069 228 S CB -0.583 62.698 63.200 0.134 0.000 0.828 228 S HN 0.490 nan 8.310 nan 0.000 0.497 229 A N 5.416 128.334 122.820 0.164 0.000 2.178 229 A HA 0.173 4.494 4.320 0.002 0.000 0.218 229 A C 0.715 178.336 177.584 0.061 0.000 1.157 229 A CA 0.738 52.818 52.037 0.073 0.000 0.689 229 A CB -0.415 18.593 19.000 0.014 0.000 0.787 229 A HN 0.772 nan 8.150 nan 0.000 0.465 230 L N -0.263 121.011 121.223 0.085 0.000 2.307 230 L HA 0.590 4.931 4.340 0.002 0.000 0.282 230 L C 0.778 177.679 176.870 0.051 0.000 1.051 230 L CA -0.708 54.172 54.840 0.066 0.000 0.804 230 L CB 1.433 43.541 42.059 0.083 0.000 1.197 230 L HN 0.211 nan 8.230 nan 0.000 0.431 231 A N 0.000 122.842 122.820 0.036 0.000 2.254 231 A HA 0.000 4.321 4.320 0.002 0.000 0.244 231 A CA 0.000 52.053 52.037 0.027 0.000 0.836 231 A CB 0.000 19.012 19.000 0.020 0.000 0.831 231 A HN 0.000 nan 8.150 nan 0.000 0.486