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 3eg7_1_E DATA FIRST_RESID 2 DATA SEQUENCE NSQLTLRALE RGDLRFIHNL NNNRNIXSYW FEEPYESFDE LEELYNKHIH DATA SEQUENCE DNAERRFVVE DAQKNLIGLV ELIEINYIHR SAEFQIIIAP EHQGKGFART DATA SEQUENCE LINRALDYSF TILNLHKIYL HVAVENPKAV HLYEECGFVE EGHLVEEFFI DATA SEQUENCE NGRYQDVKRX YILQSKYLNR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.508 175.510 -0.004 0.000 1.280 2 N CA 0.000 53.091 53.050 0.068 0.000 0.885 2 N CB 0.000 38.569 38.487 0.137 0.000 1.341 3 S N 1.080 116.785 115.700 0.009 0.000 2.374 3 S HA -0.111 4.359 4.470 -0.000 0.000 0.227 3 S C 1.312 175.893 174.600 -0.031 0.000 1.037 3 S CA 1.491 59.688 58.200 -0.005 0.000 1.024 3 S CB -0.064 63.139 63.200 0.005 0.000 0.861 3 S HN 0.333 nan 8.310 nan 0.000 0.456 4 Q N 0.051 119.824 119.800 -0.044 0.000 2.322 4 Q HA 0.250 4.590 4.340 -0.000 0.000 0.203 4 Q C -0.628 175.301 176.000 -0.118 0.000 0.923 4 Q CA -0.068 55.696 55.803 -0.065 0.000 0.949 4 Q CB 0.120 28.826 28.738 -0.053 0.000 1.039 4 Q HN 0.457 nan 8.270 nan 0.000 0.496 5 L N 0.489 121.622 121.223 -0.150 0.000 2.357 5 L HA 0.393 4.733 4.340 -0.000 0.000 0.273 5 L C 0.348 177.142 176.870 -0.127 0.000 1.080 5 L CA -0.453 54.266 54.840 -0.202 0.000 0.803 5 L CB 1.431 43.312 42.059 -0.297 0.000 1.174 5 L HN -0.014 nan 8.230 nan 0.000 0.443 6 T N -0.305 114.178 114.554 -0.117 0.000 2.900 6 T HA 0.687 5.037 4.350 -0.000 0.000 0.295 6 T C -0.734 173.926 174.700 -0.067 0.000 1.044 6 T CA -0.859 61.193 62.100 -0.080 0.000 0.995 6 T CB 1.609 70.442 68.868 -0.058 0.000 1.072 6 T HN 0.101 nan 8.240 nan 0.000 0.473 7 L N 2.401 123.577 121.223 -0.079 0.000 2.307 7 L HA 0.690 5.030 4.340 -0.000 0.000 0.282 7 L C 0.515 177.403 176.870 0.031 0.000 1.051 7 L CA -0.308 54.496 54.840 -0.061 0.000 0.804 7 L CB 1.207 43.086 42.059 -0.300 0.000 1.197 7 L HN 0.886 nan 8.230 nan 0.000 0.431 8 R N 2.887 123.488 120.500 0.167 0.000 2.604 8 R HA 0.853 5.193 4.340 -0.000 0.000 0.281 8 R C -1.001 175.478 176.300 0.299 0.000 1.020 8 R CA -0.816 55.413 56.100 0.215 0.000 0.899 8 R CB 1.348 31.713 30.300 0.109 0.000 1.205 8 R HN 0.618 nan 8.270 nan 0.000 0.450 9 A N 3.983 126.964 122.820 0.269 0.000 2.584 9 A HA 0.051 4.371 4.320 -0.000 0.000 0.239 9 A C 0.370 177.973 177.584 0.033 0.000 1.043 9 A CA -0.243 51.786 52.037 -0.014 0.000 0.756 9 A CB -0.019 18.969 19.000 -0.020 0.000 0.963 9 A HN 0.800 nan 8.150 nan 0.000 0.511 10 L N 2.532 123.755 121.223 -0.000 0.000 2.578 10 L HA 0.081 4.421 4.340 -0.000 0.000 0.279 10 L C 0.338 177.304 176.870 0.160 0.000 1.227 10 L CA 0.451 55.364 54.840 0.122 0.000 0.900 10 L CB 0.265 42.443 42.059 0.198 0.000 1.144 10 L HN 0.737 nan 8.230 nan 0.000 0.496 11 E N 4.418 124.688 120.200 0.116 0.000 2.243 11 E HA 0.152 4.502 4.350 -0.000 0.000 0.260 11 E C 0.331 176.875 176.600 -0.092 0.000 0.985 11 E CA -0.746 55.706 56.400 0.087 0.000 0.858 11 E CB 1.224 30.957 29.700 0.055 0.000 1.210 11 E HN 0.608 nan 8.360 nan 0.000 0.411 12 R N 1.128 121.500 120.500 -0.213 0.000 2.113 12 R HA -0.180 4.160 4.340 -0.000 0.000 0.244 12 R C 1.882 178.026 176.300 -0.261 0.000 1.142 12 R CA 2.238 58.016 56.100 -0.536 0.000 0.953 12 R CB -0.880 29.252 30.300 -0.280 0.000 0.860 12 R HN 0.691 nan 8.270 nan 0.000 0.438 13 G N 0.128 108.867 108.800 -0.103 0.000 2.501 13 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.220 13 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.220 13 G C 0.624 175.519 174.900 -0.010 0.000 1.114 13 G CA 1.021 46.096 45.100 -0.042 0.000 0.757 13 G HN 0.455 nan 8.290 nan 0.000 0.559 14 D N -0.026 120.373 120.400 -0.001 0.000 2.339 14 D HA 0.101 4.741 4.640 -0.000 0.000 0.217 14 D C 2.390 178.769 176.300 0.131 0.000 1.050 14 D CA -0.186 53.873 54.000 0.099 0.000 0.856 14 D CB 0.323 41.211 40.800 0.147 0.000 0.922 14 D HN 0.295 nan 8.370 nan 0.000 0.518 15 L N 0.313 121.545 121.223 0.015 0.000 2.042 15 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 15 L C 2.602 179.616 176.870 0.240 0.000 1.076 15 L CA 1.072 55.921 54.840 0.015 0.000 0.749 15 L CB -0.159 41.803 42.059 -0.163 0.000 0.893 15 L HN -0.062 nan 8.230 nan 0.000 0.432 16 R N -0.421 120.216 120.500 0.229 0.000 2.081 16 R HA -0.207 4.133 4.340 -0.000 0.000 0.235 16 R C 2.170 178.602 176.300 0.219 0.000 1.131 16 R CA 1.496 57.671 56.100 0.125 0.000 0.960 16 R CB -0.571 29.692 30.300 -0.062 0.000 0.856 16 R HN 0.199 nan 8.270 nan 0.000 0.436 17 F N 0.649 120.640 119.950 0.069 0.000 2.065 17 F HA -0.237 4.290 4.527 -0.000 0.000 0.298 17 F C 1.721 177.593 175.800 0.119 0.000 1.112 17 F CA 1.398 59.446 58.000 0.080 0.000 1.212 17 F CB -0.437 38.603 39.000 0.066 0.000 0.975 17 F HN -0.034 nan 8.300 nan 0.000 0.476 18 I N 0.377 120.964 120.570 0.028 0.000 2.151 18 I HA -0.339 3.831 4.170 -0.000 0.000 0.243 18 I C 2.698 178.844 176.117 0.048 0.000 1.080 18 I CA 1.865 63.143 61.300 -0.037 0.000 1.339 18 I CB -1.776 36.312 38.000 0.146 0.000 1.039 18 I HN 0.366 nan 8.210 nan 0.000 0.409 19 H N 1.208 120.321 119.070 0.071 0.000 2.389 19 H HA -0.111 4.445 4.556 -0.000 0.000 0.299 19 H C 1.841 177.206 175.328 0.062 0.000 1.081 19 H CA 1.468 57.599 56.048 0.139 0.000 1.345 19 H CB 0.321 30.229 29.762 0.243 0.000 1.393 19 H HN 0.326 nan 8.280 nan 0.000 0.520 20 N N 1.025 119.766 118.700 0.068 0.000 2.106 20 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 20 N C 2.434 177.889 175.510 -0.092 0.000 1.029 20 N CA 0.591 53.635 53.050 -0.010 0.000 0.848 20 N CB -0.600 37.925 38.487 0.063 0.000 1.007 20 N HN 0.334 nan 8.380 nan 0.000 0.423 21 L N 1.011 122.122 121.223 -0.186 0.000 1.997 21 L HA -0.245 4.095 4.340 -0.000 0.000 0.216 21 L C 1.910 178.693 176.870 -0.144 0.000 1.074 21 L CA 1.370 56.079 54.840 -0.218 0.000 0.763 21 L CB -0.409 41.419 42.059 -0.386 0.000 0.890 21 L HN 0.192 nan 8.230 nan 0.000 0.434 22 N N -0.129 118.491 118.700 -0.132 0.000 2.173 22 N HA -0.160 4.580 4.740 -0.000 0.000 0.184 22 N C 1.508 176.926 175.510 -0.153 0.000 1.025 22 N CA 1.491 54.471 53.050 -0.117 0.000 0.852 22 N CB -0.585 37.866 38.487 -0.059 0.000 0.998 22 N HN 0.414 nan 8.380 nan 0.000 0.427 23 N N 0.893 119.467 118.700 -0.209 0.000 2.091 23 N HA -0.174 4.566 4.740 -0.000 0.000 0.193 23 N C 1.026 176.461 175.510 -0.126 0.000 1.021 23 N CA 1.549 54.475 53.050 -0.207 0.000 0.862 23 N CB -0.194 38.129 38.487 -0.275 0.000 1.018 23 N HN 0.087 nan 8.380 nan 0.000 0.429 24 N N -0.083 118.555 118.700 -0.102 0.000 2.512 24 N HA -0.034 4.706 4.740 -0.000 0.000 0.183 24 N C 0.753 176.222 175.510 -0.069 0.000 1.073 24 N CA 0.562 53.569 53.050 -0.072 0.000 0.911 24 N CB -0.087 38.368 38.487 -0.053 0.000 0.964 24 N HN 0.503 nan 8.380 nan 0.000 0.447 25 R N 0.691 121.142 120.500 -0.082 0.000 2.310 25 R HA 0.160 4.500 4.340 -0.000 0.000 0.202 25 R C -0.186 176.066 176.300 -0.081 0.000 0.933 25 R CA -0.158 55.895 56.100 -0.078 0.000 1.054 25 R CB -0.053 30.197 30.300 -0.084 0.000 0.985 25 R HN -0.002 nan 8.270 nan 0.000 0.489 26 N N 0.982 119.633 118.700 -0.083 0.000 2.714 26 N HA -0.173 4.567 4.740 -0.000 0.000 0.253 26 N C -0.706 174.755 175.510 -0.080 0.000 1.024 26 N CA 1.508 54.513 53.050 -0.076 0.000 0.726 26 N CB -1.347 37.102 38.487 -0.063 0.000 0.908 26 N HN 0.421 nan 8.380 nan 0.000 0.542 30 Y N 0.098 120.342 120.300 -0.093 0.000 2.512 30 Y HA 0.709 5.259 4.550 -0.000 0.000 0.348 30 Y C -1.018 175.134 175.900 0.420 0.000 0.990 30 Y CA -0.532 57.648 58.100 0.133 0.000 1.033 30 Y CB 1.740 40.220 38.460 0.033 0.000 1.259 30 Y HN 0.817 nan 8.280 nan 0.000 0.461 31 W N 5.283 126.824 121.300 0.402 0.000 2.647 31 W HA 0.312 4.972 4.660 -0.000 0.000 0.328 31 W C -1.255 175.389 176.519 0.208 0.000 1.018 31 W CA -1.376 56.138 57.345 0.282 0.000 1.245 31 W CB 0.969 30.578 29.460 0.248 0.000 1.356 31 W HN 0.649 nan 8.180 nan 0.000 0.443 32 F N 4.574 124.273 119.950 -0.420 0.000 3.004 32 F HA -0.309 4.218 4.527 -0.000 0.000 0.264 32 F C 1.156 176.863 175.800 -0.155 0.000 0.979 32 F CA 2.024 59.770 58.000 -0.423 0.000 0.896 32 F CB -1.351 37.081 39.000 -0.946 0.000 0.813 32 F HN 0.620 nan 8.300 nan 0.000 0.804 33 E N -2.551 117.681 120.200 0.054 0.000 3.170 33 E HA -0.277 4.073 4.350 -0.000 0.000 0.284 33 E C 0.050 176.836 176.600 0.309 0.000 0.967 33 E CA 1.206 57.678 56.400 0.119 0.000 0.919 33 E CB -0.975 28.753 29.700 0.047 0.000 1.469 33 E HN 0.747 nan 8.360 nan 0.000 0.444 34 E N 0.921 121.352 120.200 0.384 0.000 2.171 34 E HA 0.330 4.680 4.350 -0.000 0.000 0.271 34 E C -2.433 174.377 176.600 0.349 0.000 0.916 34 E CA -2.176 54.450 56.400 0.377 0.000 0.774 34 E CB 1.810 31.703 29.700 0.323 0.000 1.128 34 E HN -0.071 nan 8.360 nan 0.000 0.403 35 P HA 0.085 nan 4.420 nan 0.000 0.274 35 P C -1.234 176.048 177.300 -0.029 0.000 1.237 35 P CA -0.044 62.846 63.100 -0.351 0.000 0.793 35 P CB 0.318 31.779 31.700 -0.399 0.000 0.977 36 Y N -2.267 117.925 120.300 -0.181 0.000 2.641 36 Y HA 0.493 5.043 4.550 -0.000 0.000 0.333 36 Y C 0.047 175.913 175.900 -0.057 0.000 1.174 36 Y CA -0.775 57.284 58.100 -0.069 0.000 1.057 36 Y CB 0.679 39.129 38.460 -0.017 0.000 1.322 36 Y HN 0.386 nan 8.280 nan 0.000 0.457 37 E N 0.460 120.767 120.200 0.179 0.000 2.940 37 E HA 0.093 4.443 4.350 -0.000 0.000 0.203 37 E C -0.173 176.649 176.600 0.369 0.000 0.995 37 E CA 0.098 56.578 56.400 0.133 0.000 1.396 37 E CB 0.778 30.498 29.700 0.033 0.000 1.310 37 E HN 0.457 nan 8.360 nan 0.000 0.613 38 S N 0.511 116.370 115.700 0.265 0.000 2.549 38 S HA 0.027 4.497 4.470 -0.000 0.000 0.283 38 S C 0.691 175.386 174.600 0.158 0.000 1.320 38 S CA -0.371 57.957 58.200 0.213 0.000 1.058 38 S CB 0.272 63.532 63.200 0.100 0.000 0.882 38 S HN 0.302 nan 8.310 nan 0.000 0.498 39 F N 4.091 123.935 119.950 -0.178 0.000 2.161 39 F HA -0.154 4.373 4.527 -0.000 0.000 0.300 39 F C 1.720 177.346 175.800 -0.290 0.000 1.089 39 F CA 2.076 59.779 58.000 -0.494 0.000 1.282 39 F CB -0.065 38.540 39.000 -0.657 0.000 1.010 39 F HN 0.643 nan 8.300 nan 0.000 0.485 40 D N 0.108 120.411 120.400 -0.160 0.000 2.178 40 D HA -0.188 4.452 4.640 -0.000 0.000 0.202 40 D C 2.061 178.199 176.300 -0.271 0.000 0.974 40 D CA 1.259 55.134 54.000 -0.209 0.000 0.841 40 D CB -0.390 40.380 40.800 -0.049 0.000 0.953 40 D HN 0.549 nan 8.370 nan 0.000 0.478 41 E N -0.006 120.079 120.200 -0.191 0.000 2.107 41 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 41 E C 2.047 178.447 176.600 -0.334 0.000 0.982 41 E CA 0.162 56.470 56.400 -0.153 0.000 0.809 41 E CB 0.054 29.758 29.700 0.006 0.000 0.756 41 E HN 0.043 nan 8.360 nan 0.000 0.459 42 L N 1.714 122.573 121.223 -0.606 0.000 1.994 42 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 42 L C 2.195 178.543 176.870 -0.870 0.000 1.071 42 L CA 2.175 56.404 54.840 -1.018 0.000 0.745 42 L CB -0.600 40.749 42.059 -1.183 0.000 0.892 42 L HN 0.158 nan 8.230 nan 0.000 0.431 43 E N -0.766 118.885 120.200 -0.915 0.000 2.085 43 E HA -0.308 4.042 4.350 -0.000 0.000 0.194 43 E C 2.113 178.505 176.600 -0.347 0.000 0.994 43 E CA 1.501 57.483 56.400 -0.697 0.000 0.801 43 E CB -0.073 29.181 29.700 -0.743 0.000 0.743 43 E HN 0.647 nan 8.360 nan 0.000 0.453 44 E N 0.074 120.097 120.200 -0.295 0.000 2.077 44 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 44 E C 2.116 178.646 176.600 -0.117 0.000 0.989 44 E CA 0.994 57.296 56.400 -0.163 0.000 0.800 44 E CB -0.003 29.622 29.700 -0.126 0.000 0.746 44 E HN 0.289 nan 8.360 nan 0.000 0.452 45 L N -0.173 120.969 121.223 -0.136 0.000 2.083 45 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 45 L C 2.351 179.266 176.870 0.076 0.000 1.083 45 L CA 1.248 56.117 54.840 0.049 0.000 0.752 45 L CB -0.572 41.556 42.059 0.115 0.000 0.899 45 L HN 0.307 nan 8.230 nan 0.000 0.433 46 Y N 1.641 121.720 120.300 -0.368 0.000 2.128 46 Y HA -0.288 4.262 4.550 -0.000 0.000 0.284 46 Y C 2.476 178.324 175.900 -0.086 0.000 1.154 46 Y CA 1.896 59.857 58.100 -0.231 0.000 1.149 46 Y CB -0.199 37.981 38.460 -0.467 0.000 0.976 46 Y HN 0.225 nan 8.280 nan 0.000 0.505 47 N N 0.661 119.297 118.700 -0.107 0.000 2.166 47 N HA -0.182 4.558 4.740 -0.000 0.000 0.186 47 N C 1.821 177.181 175.510 -0.249 0.000 1.019 47 N CA 1.565 54.504 53.050 -0.185 0.000 0.856 47 N CB -0.472 37.967 38.487 -0.081 0.000 0.993 47 N HN 0.463 nan 8.380 nan 0.000 0.426 48 K N 0.264 120.539 120.400 -0.209 0.000 2.057 48 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 48 K C 0.762 177.058 176.600 -0.507 0.000 1.050 48 K CA 1.156 57.250 56.287 -0.322 0.000 0.935 48 K CB 0.019 32.330 32.500 -0.315 0.000 0.715 48 K HN 0.351 nan 8.250 nan 0.000 0.439 49 H N 0.030 118.886 119.070 -0.357 0.000 2.520 49 H HA 0.064 4.620 4.556 -0.000 0.000 0.284 49 H C 1.611 176.587 175.328 -0.586 0.000 1.037 49 H CA 0.063 55.737 56.048 -0.624 0.000 1.168 49 H CB 0.297 29.294 29.762 -1.276 0.000 1.497 49 H HN 0.265 nan 8.280 nan 0.000 0.547 50 I N 0.914 121.188 120.570 -0.493 0.000 2.300 50 I HA -0.315 3.855 4.170 -0.000 0.000 0.252 50 I C 1.353 177.188 176.117 -0.469 0.000 1.119 50 I CA 1.603 62.527 61.300 -0.627 0.000 1.384 50 I CB 0.117 37.623 38.000 -0.823 0.000 1.062 50 I HN 0.283 nan 8.210 nan 0.000 0.426 51 H N -0.715 118.271 119.070 -0.139 0.000 2.594 51 H HA 0.222 4.778 4.556 -0.000 0.000 0.279 51 H C -0.194 175.116 175.328 -0.030 0.000 1.042 51 H CA -0.287 55.724 56.048 -0.062 0.000 1.177 51 H CB -0.350 29.378 29.762 -0.057 0.000 1.524 51 H HN 0.300 nan 8.280 nan 0.000 0.537 52 D N 0.978 121.378 120.400 -0.000 0.000 2.351 52 D HA -0.002 4.638 4.640 -0.000 0.000 0.251 52 D C 0.711 177.166 176.300 0.258 0.000 1.137 52 D CA -0.002 54.031 54.000 0.056 0.000 0.879 52 D CB 0.757 41.465 40.800 -0.155 0.000 1.181 52 D HN 0.040 nan 8.370 nan 0.000 0.448 53 N N 2.554 121.408 118.700 0.257 0.000 2.203 53 N HA 0.082 4.822 4.740 -0.000 0.000 0.207 53 N C 0.926 176.615 175.510 0.299 0.000 1.130 53 N CA -0.001 53.208 53.050 0.264 0.000 0.861 53 N CB 0.771 39.377 38.487 0.198 0.000 1.005 53 N HN 0.464 nan 8.380 nan 0.000 0.507 54 A N 0.696 123.704 122.820 0.312 0.000 2.066 54 A HA -0.020 4.300 4.320 -0.000 0.000 0.218 54 A C 0.695 178.254 177.584 -0.042 0.000 1.157 54 A CA 1.026 53.174 52.037 0.185 0.000 0.670 54 A CB 0.153 19.287 19.000 0.223 0.000 0.804 54 A HN 0.207 nan 8.150 nan 0.000 0.453 55 E N -1.559 118.539 120.200 -0.170 0.000 2.317 55 E HA 0.598 4.948 4.350 -0.000 0.000 0.270 55 E C -0.963 175.488 176.600 -0.248 0.000 0.885 55 E CA -1.001 55.113 56.400 -0.475 0.000 0.760 55 E CB 1.760 30.715 29.700 -1.241 0.000 1.227 55 E HN 0.223 nan 8.360 nan 0.000 0.434 56 R N 1.550 121.913 120.500 -0.227 0.000 2.651 56 R HA 0.497 4.837 4.340 -0.000 0.000 0.278 56 R C -1.667 174.456 176.300 -0.296 0.000 1.010 56 R CA -0.499 55.478 56.100 -0.204 0.000 0.896 56 R CB 1.530 31.803 30.300 -0.044 0.000 1.211 56 R HN 0.542 nan 8.270 nan 0.000 0.456 57 R N 3.113 123.333 120.500 -0.466 0.000 2.651 57 R HA 0.524 4.864 4.340 -0.000 0.000 0.278 57 R C -1.352 174.623 176.300 -0.542 0.000 1.010 57 R CA -0.683 55.217 56.100 -0.334 0.000 0.896 57 R CB 1.824 32.035 30.300 -0.149 0.000 1.211 57 R HN 0.443 nan 8.270 nan 0.000 0.456 58 F N 1.023 120.977 119.950 0.006 0.000 2.539 58 F HA 0.348 4.875 4.527 -0.000 0.000 0.318 58 F C 0.001 175.841 175.800 0.066 0.000 1.135 58 F CA -0.947 57.055 58.000 0.004 0.000 0.915 58 F CB 1.996 40.952 39.000 -0.073 0.000 1.176 58 F HN 0.037 nan 8.300 nan 0.000 0.440 59 V N 4.411 124.476 119.914 0.252 0.000 2.461 59 V HA 0.316 4.436 4.120 -0.000 0.000 0.275 59 V C -0.134 176.047 176.094 0.144 0.000 1.047 59 V CA -0.638 61.795 62.300 0.222 0.000 0.955 59 V CB 1.303 33.232 31.823 0.176 0.000 0.988 59 V HN 0.496 nan 8.190 nan 0.000 0.471 60 V N 5.642 125.630 119.914 0.123 0.000 2.439 60 V HA 0.436 4.556 4.120 -0.000 0.000 0.282 60 V C 0.061 176.114 176.094 -0.068 0.000 1.039 60 V CA -0.418 61.896 62.300 0.023 0.000 0.913 60 V CB 1.351 33.192 31.823 0.030 0.000 0.983 60 V HN 0.968 nan 8.190 nan 0.000 0.460 61 E N 2.129 122.262 120.200 -0.112 0.000 2.336 61 E HA 0.463 4.813 4.350 -0.000 0.000 0.267 61 E C -1.250 175.231 176.600 -0.199 0.000 0.906 61 E CA -0.878 55.426 56.400 -0.159 0.000 0.781 61 E CB 2.046 31.674 29.700 -0.120 0.000 1.261 61 E HN 0.868 nan 8.360 nan 0.000 0.436 62 D N 0.271 120.539 120.400 -0.220 0.000 2.478 62 D HA 0.262 4.902 4.640 -0.000 0.000 0.269 62 D C 0.708 176.934 176.300 -0.123 0.000 1.232 62 D CA -0.426 53.451 54.000 -0.205 0.000 1.059 62 D CB 0.386 41.054 40.800 -0.220 0.000 1.104 62 D HN 0.389 nan 8.370 nan 0.000 0.566 63 A N -0.814 121.949 122.820 -0.095 0.000 1.969 63 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 63 A C 1.817 179.371 177.584 -0.050 0.000 1.169 63 A CA 1.324 53.324 52.037 -0.061 0.000 0.635 63 A CB -0.760 18.213 19.000 -0.044 0.000 0.810 63 A HN 0.529 nan 8.150 nan 0.000 0.445 64 Q N -0.544 119.227 119.800 -0.049 0.000 2.365 64 Q HA 0.147 4.487 4.340 -0.000 0.000 0.203 64 Q C 0.010 175.983 176.000 -0.045 0.000 0.929 64 Q CA 0.337 56.118 55.803 -0.035 0.000 0.948 64 Q CB 0.308 29.035 28.738 -0.019 0.000 1.043 64 Q HN 0.441 nan 8.270 nan 0.000 0.505 65 K N -1.171 119.190 120.400 -0.066 0.000 3.391 65 K HA -0.180 4.140 4.320 -0.000 0.000 0.307 65 K C -1.093 175.449 176.600 -0.097 0.000 1.304 65 K CA 0.429 56.669 56.287 -0.079 0.000 0.904 65 K CB -2.726 29.738 32.500 -0.059 0.000 1.293 65 K HN 0.507 nan 8.250 nan 0.000 0.470 66 N N 0.902 119.547 118.700 -0.091 0.000 2.458 66 N HA 0.110 4.850 4.740 -0.000 0.000 0.258 66 N C 0.085 175.496 175.510 -0.166 0.000 1.219 66 N CA -0.086 52.911 53.050 -0.088 0.000 0.902 66 N CB 0.380 38.848 38.487 -0.030 0.000 1.076 66 N HN 0.085 nan 8.380 nan 0.000 0.455 67 L N 3.613 124.713 121.223 -0.206 0.000 2.315 67 L HA 0.133 4.473 4.340 -0.000 0.000 0.283 67 L C 0.983 177.759 176.870 -0.157 0.000 1.089 67 L CA -0.224 54.374 54.840 -0.404 0.000 0.833 67 L CB 0.517 41.996 42.059 -0.967 0.000 1.170 67 L HN 0.645 nan 8.230 nan 0.000 0.442 68 I N 1.410 121.919 120.570 -0.103 0.000 2.729 68 I HA 0.326 4.496 4.170 -0.000 0.000 0.256 68 I C 1.157 177.455 176.117 0.302 0.000 1.115 68 I CA 0.745 62.036 61.300 -0.016 0.000 1.446 68 I CB -0.431 37.431 38.000 -0.230 0.000 1.176 68 I HN 0.724 nan 8.210 nan 0.000 0.446 69 G N 0.799 109.806 108.800 0.345 0.000 2.356 69 G HA2 0.426 4.386 3.960 -0.000 0.000 0.281 69 G HA3 0.426 4.386 3.960 -0.000 0.000 0.281 69 G C -2.227 172.891 174.900 0.363 0.000 1.246 69 G CA -0.379 44.971 45.100 0.415 0.000 0.889 69 G HN -0.017 nan 8.290 nan 0.000 0.486 70 L N -0.140 121.213 121.223 0.217 0.000 2.455 70 L HA 0.811 5.151 4.340 -0.000 0.000 0.264 70 L C -1.116 175.830 176.870 0.127 0.000 0.968 70 L CA -0.722 54.226 54.840 0.181 0.000 0.827 70 L CB 2.237 44.358 42.059 0.103 0.000 1.317 70 L HN 0.544 nan 8.230 nan 0.000 0.407 71 V N 4.367 124.385 119.914 0.174 0.000 2.384 71 V HA 0.545 4.665 4.120 -0.000 0.000 0.287 71 V C -0.520 175.669 176.094 0.158 0.000 1.020 71 V CA -0.469 61.951 62.300 0.199 0.000 0.850 71 V CB 1.572 33.564 31.823 0.281 0.000 0.987 71 V HN 0.831 nan 8.190 nan 0.000 0.436 72 E N 5.661 125.883 120.200 0.037 0.000 2.227 72 E HA 0.748 5.098 4.350 -0.000 0.000 0.268 72 E C -1.505 175.097 176.600 0.003 0.000 0.907 72 E CA -0.903 55.477 56.400 -0.033 0.000 0.786 72 E CB 2.746 32.356 29.700 -0.151 0.000 1.191 72 E HN 0.428 nan 8.360 nan 0.000 0.411 73 L N 3.224 124.429 121.223 -0.031 0.000 2.381 73 L HA 0.606 4.946 4.340 -0.000 0.000 0.274 73 L C -0.288 176.481 176.870 -0.169 0.000 0.988 73 L CA -0.610 54.203 54.840 -0.046 0.000 0.824 73 L CB 1.010 43.091 42.059 0.038 0.000 1.263 73 L HN 0.566 nan 8.230 nan 0.000 0.410 74 I N -1.774 118.676 120.570 -0.200 0.000 3.239 74 I HA 0.549 4.719 4.170 -0.000 0.000 0.314 74 I C -0.249 175.768 176.117 -0.166 0.000 1.126 74 I CA -0.774 60.380 61.300 -0.244 0.000 0.973 74 I CB 1.929 39.762 38.000 -0.278 0.000 1.252 74 I HN 0.609 nan 8.210 nan 0.000 0.463 75 E N 1.167 121.291 120.200 -0.126 0.000 2.440 75 E HA -0.201 4.149 4.350 -0.000 0.000 0.246 75 E C -0.440 176.150 176.600 -0.016 0.000 1.165 75 E CA 0.604 56.987 56.400 -0.028 0.000 0.726 75 E CB -1.521 28.210 29.700 0.052 0.000 1.271 75 E HN 0.551 nan 8.360 nan 0.000 0.397 76 I N 1.728 122.263 120.570 -0.060 0.000 2.576 76 I HA -0.025 4.144 4.170 -0.000 0.000 0.288 76 I C 1.069 177.126 176.117 -0.100 0.000 1.126 76 I CA 0.329 61.557 61.300 -0.119 0.000 1.362 76 I CB -0.034 37.877 38.000 -0.147 0.000 1.419 76 I HN 0.016 nan 8.210 nan 0.000 0.533 77 N N 6.191 124.840 118.700 -0.086 0.000 2.437 77 N HA 0.116 4.856 4.740 -0.000 0.000 0.259 77 N C -0.044 175.403 175.510 -0.105 0.000 0.983 77 N CA -0.304 52.742 53.050 -0.007 0.000 0.937 77 N CB 0.875 39.429 38.487 0.111 0.000 1.122 77 N HN 0.377 nan 8.380 nan 0.000 0.499 78 Y N 3.054 123.374 120.300 0.034 0.000 2.490 78 Y HA 0.243 4.793 4.550 -0.000 0.000 0.281 78 Y C 1.683 177.564 175.900 -0.032 0.000 1.174 78 Y CA 0.126 58.236 58.100 0.016 0.000 1.295 78 Y CB 0.341 38.811 38.460 0.017 0.000 1.062 78 Y HN 0.572 nan 8.280 nan 0.000 0.522 79 I N -1.356 119.213 120.570 -0.002 0.000 2.685 79 I HA -0.158 4.012 4.170 -0.000 0.000 0.251 79 I C 1.776 177.759 176.117 -0.224 0.000 1.102 79 I CA 0.620 61.822 61.300 -0.165 0.000 1.442 79 I CB -0.226 37.574 38.000 -0.333 0.000 1.194 79 I HN 0.247 nan 8.210 nan 0.000 0.448 80 H N 1.770 120.861 119.070 0.035 0.000 2.529 80 H HA 0.158 4.714 4.556 -0.000 0.000 0.277 80 H C 0.326 175.675 175.328 0.036 0.000 0.999 80 H CA 0.231 56.290 56.048 0.018 0.000 1.256 80 H CB 0.112 29.887 29.762 0.023 0.000 1.402 80 H HN 0.230 nan 8.280 nan 0.000 0.566 81 R N 0.883 121.445 120.500 0.102 0.000 3.418 81 R HA -0.111 4.229 4.340 -0.000 0.000 0.274 81 R C -0.468 175.913 176.300 0.134 0.000 1.108 81 R CA 0.631 56.778 56.100 0.078 0.000 0.741 81 R CB -2.212 28.169 30.300 0.136 0.000 1.223 81 R HN 0.421 nan 8.270 nan 0.000 0.434 82 S N -1.095 114.673 115.700 0.114 0.000 2.599 82 S HA 0.949 5.419 4.470 -0.000 0.000 0.294 82 S C -0.394 174.246 174.600 0.068 0.000 1.094 82 S CA -0.275 58.026 58.200 0.168 0.000 0.931 82 S CB 3.085 66.462 63.200 0.294 0.000 1.093 82 S HN 0.531 nan 8.310 nan 0.000 0.488 83 A N 0.599 123.430 122.820 0.018 0.000 2.556 83 A HA 0.769 5.089 4.320 -0.000 0.000 0.294 83 A C -0.981 176.301 177.584 -0.502 0.000 1.091 83 A CA -0.759 51.192 52.037 -0.144 0.000 0.704 83 A CB 1.464 20.373 19.000 -0.151 0.000 1.300 83 A HN 0.955 nan 8.150 nan 0.000 0.406 84 E N 0.600 120.438 120.200 -0.603 0.000 2.216 84 E HA 0.551 4.901 4.350 -0.000 0.000 0.279 84 E C -1.498 174.912 176.600 -0.317 0.000 0.997 84 E CA -0.381 55.534 56.400 -0.808 0.000 0.817 84 E CB 0.876 30.219 29.700 -0.595 0.000 1.096 84 E HN 0.551 nan 8.360 nan 0.000 0.393 85 F N 3.408 123.120 119.950 -0.397 0.000 2.522 85 F HA 0.444 4.971 4.527 -0.000 0.000 0.324 85 F C -1.005 174.668 175.800 -0.212 0.000 1.077 85 F CA -0.471 57.386 58.000 -0.239 0.000 0.944 85 F CB 1.694 40.592 39.000 -0.171 0.000 1.175 85 F HN 0.514 nan 8.300 nan 0.000 0.468 86 Q N 6.135 125.286 119.800 -1.083 0.000 2.391 86 Q HA 0.509 4.849 4.340 -0.000 0.000 0.279 86 Q C -2.157 173.235 176.000 -1.013 0.000 1.028 86 Q CA -0.898 54.297 55.803 -1.013 0.000 0.836 86 Q CB 2.831 31.294 28.738 -0.459 0.000 1.414 86 Q HN 0.952 nan 8.270 nan 0.000 0.397 87 I N 3.923 124.075 120.570 -0.697 0.000 2.608 87 I HA 0.561 4.731 4.170 -0.000 0.000 0.295 87 I C -1.647 174.407 176.117 -0.105 0.000 1.049 87 I CA -1.129 60.024 61.300 -0.244 0.000 1.063 87 I CB 1.487 39.486 38.000 -0.002 0.000 1.248 87 I HN 0.699 nan 8.210 nan 0.000 0.424 88 I N 7.912 128.465 120.570 -0.027 0.000 2.478 88 I HA 0.421 4.591 4.170 -0.000 0.000 0.287 88 I C -0.758 175.397 176.117 0.063 0.000 1.042 88 I CA -0.467 60.827 61.300 -0.010 0.000 1.067 88 I CB 1.949 39.918 38.000 -0.052 0.000 1.233 88 I HN 0.386 nan 8.210 nan 0.000 0.431 89 I N 4.947 125.569 120.570 0.087 0.000 2.377 89 I HA 0.527 4.697 4.170 -0.000 0.000 0.293 89 I C 0.722 176.931 176.117 0.154 0.000 0.987 89 I CA -0.689 60.710 61.300 0.165 0.000 1.185 89 I CB 1.835 39.947 38.000 0.185 0.000 1.341 89 I HN 0.648 nan 8.210 nan 0.000 0.455 90 A N 7.654 130.620 122.820 0.243 0.000 2.540 90 A HA 0.207 4.527 4.320 -0.000 0.000 0.239 90 A C -1.636 176.020 177.584 0.120 0.000 1.061 90 A CA -0.745 51.420 52.037 0.213 0.000 0.758 90 A CB -0.298 18.937 19.000 0.391 0.000 0.991 90 A HN 0.596 nan 8.150 nan 0.000 0.502 91 P HA -0.248 nan 4.420 nan 0.000 0.216 91 P C 1.334 178.610 177.300 -0.040 0.000 1.154 91 P CA 1.761 64.864 63.100 0.004 0.000 0.865 91 P CB 0.079 31.772 31.700 -0.012 0.000 0.789 92 E N -1.266 118.858 120.200 -0.127 0.000 2.333 92 E HA -0.217 4.133 4.350 -0.000 0.000 0.198 92 E C 0.945 177.367 176.600 -0.297 0.000 1.007 92 E CA 1.395 57.640 56.400 -0.258 0.000 0.845 92 E CB -1.038 28.439 29.700 -0.371 0.000 0.766 92 E HN 0.466 nan 8.360 nan 0.000 0.507 93 H N 0.401 119.527 119.070 0.093 0.000 2.755 93 H HA 0.281 4.837 4.556 -0.000 0.000 0.273 93 H C 0.148 175.490 175.328 0.024 0.000 1.055 93 H CA -0.240 55.876 56.048 0.113 0.000 1.191 93 H CB 0.466 30.404 29.762 0.294 0.000 1.536 93 H HN 0.223 nan 8.280 nan 0.000 0.529 94 Q N 0.136 119.992 119.800 0.093 0.000 2.364 94 Q HA 0.287 4.627 4.340 -0.000 0.000 0.267 94 Q C 0.863 176.838 176.000 -0.042 0.000 0.999 94 Q CA 0.836 56.656 55.803 0.029 0.000 0.886 94 Q CB 0.846 29.597 28.738 0.021 0.000 1.243 94 Q HN 0.577 nan 8.270 nan 0.000 0.415 95 G N 2.000 110.755 108.800 -0.075 0.000 2.194 95 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.236 95 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.236 95 G C 0.585 175.386 174.900 -0.164 0.000 0.987 95 G CA 0.104 45.147 45.100 -0.094 0.000 0.635 95 G HN 0.586 nan 8.290 nan 0.000 0.520 96 K N 0.328 120.544 120.400 -0.306 0.000 2.404 96 K HA 0.414 4.734 4.320 -0.000 0.000 0.194 96 K C 1.790 178.071 176.600 -0.532 0.000 1.023 96 K CA 0.514 56.496 56.287 -0.508 0.000 1.094 96 K CB 0.289 32.239 32.500 -0.917 0.000 0.841 96 K HN 1.261 nan 8.250 nan 0.000 0.523 97 G N 1.062 109.669 108.800 -0.322 0.000 2.143 97 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.249 97 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.249 97 G C 0.584 175.473 174.900 -0.019 0.000 0.981 97 G CA -0.006 45.003 45.100 -0.152 0.000 0.665 97 G HN 0.387 nan 8.290 nan 0.000 0.528 98 F N 0.667 120.634 119.950 0.027 0.000 2.367 98 F HA 0.200 4.727 4.527 -0.000 0.000 0.298 98 F C 2.969 178.789 175.800 0.032 0.000 1.094 98 F CA 0.687 58.703 58.000 0.026 0.000 1.409 98 F CB -0.212 38.804 39.000 0.026 0.000 1.064 98 F HN 0.312 nan 8.300 nan 0.000 0.528 99 A N 1.196 124.131 122.820 0.192 0.000 1.903 99 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 99 A C 2.171 179.820 177.584 0.107 0.000 1.191 99 A CA 1.956 54.068 52.037 0.125 0.000 0.638 99 A CB -0.796 18.224 19.000 0.034 0.000 0.823 99 A HN 0.315 nan 8.150 nan 0.000 0.451 100 R N -1.263 119.283 120.500 0.077 0.000 2.096 100 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 100 R C 2.322 178.680 176.300 0.096 0.000 1.127 100 R CA 1.780 57.922 56.100 0.070 0.000 0.968 100 R CB -0.655 29.674 30.300 0.047 0.000 0.861 100 R HN 0.583 nan 8.270 nan 0.000 0.440 101 T N 1.462 116.081 114.554 0.108 0.000 2.708 101 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 101 T C 1.835 176.583 174.700 0.081 0.000 1.037 101 T CA 1.046 63.201 62.100 0.091 0.000 1.146 101 T CB -0.121 68.802 68.868 0.092 0.000 0.865 101 T HN 0.129 nan 8.240 nan 0.000 0.435 102 L N 0.199 121.487 121.223 0.109 0.000 2.083 102 L HA -0.026 4.314 4.340 -0.000 0.000 0.209 102 L C 2.463 179.412 176.870 0.133 0.000 1.083 102 L CA 1.161 56.070 54.840 0.116 0.000 0.752 102 L CB -0.692 41.462 42.059 0.158 0.000 0.899 102 L HN 0.255 nan 8.230 nan 0.000 0.433 103 I N 0.132 120.799 120.570 0.162 0.000 2.179 103 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 103 I C 2.295 178.400 176.117 -0.020 0.000 1.088 103 I CA 1.186 62.553 61.300 0.111 0.000 1.357 103 I CB -0.433 37.695 38.000 0.214 0.000 1.051 103 I HN 0.334 nan 8.210 nan 0.000 0.409 104 N N 0.766 119.502 118.700 0.059 0.000 2.166 104 N HA -0.139 4.601 4.740 -0.000 0.000 0.186 104 N C 1.904 177.418 175.510 0.008 0.000 1.019 104 N CA 1.063 54.162 53.050 0.082 0.000 0.856 104 N CB -0.326 38.250 38.487 0.148 0.000 0.993 104 N HN 0.316 nan 8.380 nan 0.000 0.426 105 R N 1.082 121.575 120.500 -0.011 0.000 2.073 105 R HA -0.000 4.340 4.340 -0.000 0.000 0.234 105 R C 2.157 178.381 176.300 -0.128 0.000 1.134 105 R CA 1.123 57.189 56.100 -0.057 0.000 0.952 105 R CB -0.868 29.386 30.300 -0.077 0.000 0.850 105 R HN 0.216 nan 8.270 nan 0.000 0.433 106 A N 1.717 124.446 122.820 -0.152 0.000 1.892 106 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 106 A C 2.404 179.778 177.584 -0.350 0.000 1.188 106 A CA 1.435 53.345 52.037 -0.212 0.000 0.631 106 A CB -0.713 18.118 19.000 -0.282 0.000 0.822 106 A HN 0.202 nan 8.150 nan 0.000 0.447 107 L N -1.089 119.850 121.223 -0.473 0.000 2.093 107 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 107 L C 2.383 178.849 176.870 -0.672 0.000 1.085 107 L CA 1.717 56.103 54.840 -0.757 0.000 0.755 107 L CB -0.671 40.861 42.059 -0.879 0.000 0.904 107 L HN 0.406 nan 8.230 nan 0.000 0.435 108 D N -0.717 119.486 120.400 -0.329 0.000 2.117 108 D HA -0.262 4.378 4.640 -0.000 0.000 0.197 108 D C 2.027 178.314 176.300 -0.022 0.000 0.987 108 D CA 1.167 55.139 54.000 -0.045 0.000 0.829 108 D CB -0.018 40.839 40.800 0.096 0.000 0.961 108 D HN 0.268 nan 8.370 nan 0.000 0.460 109 Y N 0.758 120.943 120.300 -0.192 0.000 2.163 109 Y HA -0.160 4.390 4.550 -0.000 0.000 0.288 109 Y C 2.463 178.281 175.900 -0.136 0.000 1.136 109 Y CA 1.841 59.852 58.100 -0.148 0.000 1.147 109 Y CB -0.482 37.853 38.460 -0.209 0.000 0.987 109 Y HN -0.087 nan 8.280 nan 0.000 0.509 110 S N -0.042 115.517 115.700 -0.235 0.000 2.370 110 S HA -0.180 4.290 4.470 -0.000 0.000 0.226 110 S C 1.535 175.927 174.600 -0.346 0.000 1.033 110 S CA 1.753 59.695 58.200 -0.429 0.000 1.011 110 S CB -0.547 62.173 63.200 -0.801 0.000 0.852 110 S HN 0.425 nan 8.310 nan 0.000 0.457 111 F N 0.480 120.326 119.950 -0.173 0.000 2.714 111 F HA 0.267 4.794 4.527 -0.000 0.000 0.294 111 F C 2.359 178.135 175.800 -0.040 0.000 1.120 111 F CA 0.121 58.057 58.000 -0.106 0.000 1.398 111 F CB -0.592 38.332 39.000 -0.127 0.000 1.120 111 F HN 0.090 nan 8.300 nan 0.000 0.589 112 T N -0.658 113.967 114.554 0.118 0.000 3.018 112 T HA 0.273 4.623 4.350 -0.000 0.000 0.246 112 T C 1.866 176.568 174.700 0.003 0.000 1.026 112 T CA 0.714 62.867 62.100 0.088 0.000 1.081 112 T CB 0.396 69.332 68.868 0.115 0.000 0.970 112 T HN 0.021 nan 8.240 nan 0.000 0.475 113 I N -0.302 120.201 120.570 -0.112 0.000 3.570 113 I HA 0.226 4.396 4.170 -0.000 0.000 0.270 113 I C 1.574 177.575 176.117 -0.193 0.000 1.162 113 I CA 0.288 61.481 61.300 -0.178 0.000 1.413 113 I CB 0.182 38.011 38.000 -0.285 0.000 1.437 113 I HN 0.026 nan 8.210 nan 0.000 0.457 114 L N 1.022 122.055 121.223 -0.316 0.000 2.465 114 L HA -0.040 4.300 4.340 -0.000 0.000 0.224 114 L C 0.539 177.433 176.870 0.040 0.000 1.145 114 L CA 0.451 55.221 54.840 -0.117 0.000 0.834 114 L CB -0.568 41.392 42.059 -0.165 0.000 0.944 114 L HN 0.468 nan 8.230 nan 0.000 0.451 115 N N 0.674 119.395 118.700 0.036 0.000 2.740 115 N HA -0.199 4.541 4.740 -0.000 0.000 0.248 115 N C -0.286 175.316 175.510 0.154 0.000 1.062 115 N CA 0.478 53.595 53.050 0.112 0.000 0.704 115 N CB -1.351 37.198 38.487 0.103 0.000 0.968 115 N HN 0.240 nan 8.380 nan 0.000 0.547 116 L N -0.146 121.169 121.223 0.153 0.000 2.466 116 L HA 0.177 4.517 4.340 -0.000 0.000 0.257 116 L C 2.031 179.131 176.870 0.385 0.000 1.189 116 L CA -0.410 54.539 54.840 0.182 0.000 0.813 116 L CB 0.644 42.719 42.059 0.027 0.000 1.118 116 L HN 0.335 nan 8.230 nan 0.000 0.471 117 H N 1.199 120.409 119.070 0.233 0.000 2.557 117 H HA 0.206 4.762 4.556 -0.000 0.000 0.281 117 H C -0.074 175.421 175.328 0.279 0.000 0.990 117 H CA 0.331 56.498 56.048 0.199 0.000 1.278 117 H CB 0.917 30.746 29.762 0.113 0.000 1.451 117 H HN 0.482 nan 8.280 nan 0.000 0.516 118 K N 1.225 121.807 120.400 0.303 0.000 2.535 118 K HA 0.332 4.651 4.320 -0.000 0.000 0.250 118 K C -1.619 175.171 176.600 0.316 0.000 0.948 118 K CA -0.663 55.794 56.287 0.283 0.000 0.796 118 K CB 1.938 34.594 32.500 0.260 0.000 1.216 118 K HN -0.020 nan 8.250 nan 0.000 0.432 119 I N 5.287 126.046 120.570 0.316 0.000 2.441 119 I HA 0.410 4.580 4.170 -0.000 0.000 0.295 119 I C -0.576 175.769 176.117 0.380 0.000 0.994 119 I CA -0.686 60.712 61.300 0.164 0.000 1.144 119 I CB 1.159 39.115 38.000 -0.074 0.000 1.314 119 I HN 0.676 nan 8.210 nan 0.000 0.445 120 Y N 5.670 126.102 120.300 0.220 0.000 2.638 120 Y HA 0.854 5.404 4.550 -0.000 0.000 0.339 120 Y C -1.239 174.685 175.900 0.039 0.000 1.084 120 Y CA -1.447 56.775 58.100 0.204 0.000 1.068 120 Y CB 1.301 39.823 38.460 0.104 0.000 1.294 120 Y HN 0.374 nan 8.280 nan 0.000 0.480 121 L N -1.214 119.995 121.223 -0.022 0.000 2.600 121 L HA 0.725 5.064 4.340 -0.000 0.000 0.257 121 L C -1.854 174.781 176.870 -0.391 0.000 1.048 121 L CA -1.281 53.378 54.840 -0.302 0.000 0.869 121 L CB 1.844 43.649 42.059 -0.423 0.000 1.482 121 L HN 0.823 nan 8.230 nan 0.000 0.408 122 H N -0.586 118.456 119.070 -0.047 0.000 2.495 122 H HA 0.868 5.424 4.556 -0.000 0.000 0.348 122 H C -1.099 174.195 175.328 -0.056 0.000 1.113 122 H CA -0.802 55.262 56.048 0.026 0.000 1.195 122 H CB 2.363 32.241 29.762 0.193 0.000 1.521 122 H HN 0.656 nan 8.280 nan 0.000 0.509 123 V N 2.045 122.014 119.914 0.093 0.000 2.668 123 V HA 0.668 4.788 4.120 -0.000 0.000 0.304 123 V C -0.622 175.513 176.094 0.069 0.000 1.071 123 V CA -0.702 61.626 62.300 0.046 0.000 0.894 123 V CB 1.332 33.160 31.823 0.009 0.000 1.008 123 V HN 1.050 nan 8.190 nan 0.000 0.425 124 A N 5.269 128.128 122.820 0.066 0.000 2.567 124 A HA 0.337 4.657 4.320 -0.000 0.000 0.240 124 A C 1.263 178.863 177.584 0.027 0.000 1.053 124 A CA 0.752 52.819 52.037 0.049 0.000 0.755 124 A CB 0.653 19.675 19.000 0.037 0.000 0.978 124 A HN 1.411 nan 8.150 nan 0.000 0.507 125 V N 2.593 122.501 119.914 -0.010 0.000 2.453 125 V HA -0.226 3.894 4.120 -0.000 0.000 0.252 125 V C 2.027 178.137 176.094 0.026 0.000 1.068 125 V CA 2.472 64.764 62.300 -0.014 0.000 1.070 125 V CB -0.765 31.010 31.823 -0.079 0.000 0.664 125 V HN 0.963 nan 8.190 nan 0.000 0.461 126 E N -0.126 120.088 120.200 0.023 0.000 2.512 126 E HA -0.044 4.306 4.350 -0.000 0.000 0.195 126 E C 0.631 177.244 176.600 0.023 0.000 1.083 126 E CA -0.038 56.375 56.400 0.023 0.000 0.873 126 E CB -0.065 29.642 29.700 0.013 0.000 0.897 126 E HN 0.399 nan 8.360 nan 0.000 0.514 127 N N 0.679 119.398 118.700 0.033 0.000 2.696 127 N HA 0.090 4.830 4.740 -0.000 0.000 0.308 127 N C -2.046 173.498 175.510 0.056 0.000 1.915 127 N CA -2.080 50.993 53.050 0.039 0.000 0.906 127 N CB 0.631 39.144 38.487 0.044 0.000 1.284 127 N HN -0.084 nan 8.380 nan 0.000 0.488 128 P HA -0.126 nan 4.420 nan 0.000 0.221 128 P C 0.870 178.216 177.300 0.077 0.000 1.145 128 P CA 1.126 64.264 63.100 0.064 0.000 0.795 128 P CB 0.570 32.295 31.700 0.042 0.000 0.775 129 K N -0.409 120.024 120.400 0.055 0.000 2.155 129 K HA 0.057 4.377 4.320 -0.000 0.000 0.203 129 K C 2.228 178.884 176.600 0.093 0.000 1.052 129 K CA 1.055 57.380 56.287 0.064 0.000 0.948 129 K CB -0.367 32.147 32.500 0.024 0.000 0.728 129 K HN 0.026 nan 8.250 nan 0.000 0.448 130 A N 0.807 123.671 122.820 0.074 0.000 1.929 130 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 130 A C 2.257 179.945 177.584 0.173 0.000 1.176 130 A CA 1.043 53.117 52.037 0.062 0.000 0.628 130 A CB -0.547 18.528 19.000 0.124 0.000 0.816 130 A HN 0.043 nan 8.150 nan 0.000 0.444 131 V N 0.102 120.139 119.914 0.205 0.000 2.282 131 V HA -0.341 3.779 4.120 -0.000 0.000 0.249 131 V C 2.559 178.784 176.094 0.218 0.000 1.057 131 V CA 2.394 64.830 62.300 0.227 0.000 1.032 131 V CB -0.999 30.921 31.823 0.162 0.000 0.645 131 V HN 0.819 nan 8.190 nan 0.000 0.447 132 H N -0.294 118.820 119.070 0.074 0.000 2.363 132 H HA -0.121 4.435 4.556 -0.000 0.000 0.301 132 H C 2.306 177.648 175.328 0.024 0.000 1.074 132 H CA 1.975 58.054 56.048 0.051 0.000 1.354 132 H CB 0.148 29.927 29.762 0.028 0.000 1.397 132 H HN 0.413 nan 8.280 nan 0.000 0.516 133 L N 0.488 121.694 121.223 -0.029 0.000 2.042 133 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 133 L C 2.028 178.769 176.870 -0.214 0.000 1.076 133 L CA 1.561 56.288 54.840 -0.190 0.000 0.749 133 L CB -0.775 41.130 42.059 -0.257 0.000 0.893 133 L HN 0.122 nan 8.230 nan 0.000 0.432 134 Y N 0.529 120.838 120.300 0.016 0.000 2.242 134 Y HA -0.167 4.383 4.550 -0.000 0.000 0.291 134 Y C 2.575 178.573 175.900 0.163 0.000 1.137 134 Y CA 1.655 59.788 58.100 0.054 0.000 1.181 134 Y CB -0.548 37.838 38.460 -0.122 0.000 0.989 134 Y HN 0.321 nan 8.280 nan 0.000 0.527 135 E N 0.187 120.504 120.200 0.195 0.000 2.058 135 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 135 E C 1.897 178.514 176.600 0.027 0.000 0.997 135 E CA 1.486 57.950 56.400 0.107 0.000 0.801 135 E CB -0.188 29.538 29.700 0.044 0.000 0.746 135 E HN 0.565 nan 8.360 nan 0.000 0.450 136 E N -0.348 119.796 120.200 -0.094 0.000 2.338 136 E HA -0.135 4.215 4.350 -0.000 0.000 0.197 136 E C 1.474 178.075 176.600 0.001 0.000 1.007 136 E CA 0.395 56.733 56.400 -0.104 0.000 0.849 136 E CB 0.010 29.574 29.700 -0.227 0.000 0.774 136 E HN 0.287 nan 8.360 nan 0.000 0.506 137 C N -0.111 119.251 119.300 0.103 0.000 2.697 137 C HA 0.243 4.703 4.460 -0.000 0.000 0.267 137 C C 1.661 176.746 174.990 0.157 0.000 1.278 137 C CA 0.435 59.566 59.018 0.189 0.000 1.708 137 C CB -0.624 27.320 27.740 0.338 0.000 1.860 137 C HN 0.692 nan 8.230 nan 0.000 0.589 138 G N -0.118 108.735 108.800 0.088 0.000 2.201 138 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.212 138 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.212 138 G C -0.027 174.777 174.900 -0.160 0.000 0.994 138 G CA -0.545 44.519 45.100 -0.060 0.000 0.644 138 G HN 0.415 nan 8.290 nan 0.000 0.508 139 F N 0.935 120.880 119.950 -0.009 0.000 2.443 139 F HA 0.549 5.076 4.527 -0.000 0.000 0.353 139 F C 0.884 176.613 175.800 -0.118 0.000 1.101 139 F CA -0.382 57.576 58.000 -0.070 0.000 1.226 139 F CB 1.487 40.510 39.000 0.038 0.000 1.140 139 F HN -0.025 nan 8.300 nan 0.000 0.557 140 V N 2.588 122.422 119.914 -0.133 0.000 2.581 140 V HA 0.197 4.317 4.120 -0.000 0.000 0.303 140 V C -0.094 176.035 176.094 0.060 0.000 1.041 140 V CA -1.213 61.037 62.300 -0.083 0.000 0.907 140 V CB 1.758 33.461 31.823 -0.200 0.000 0.994 140 V HN 0.720 nan 8.190 nan 0.000 0.442 141 E N 3.110 123.385 120.200 0.124 0.000 2.376 141 E HA 0.058 4.408 4.350 -0.000 0.000 0.266 141 E C 0.501 177.233 176.600 0.220 0.000 1.009 141 E CA 0.194 56.694 56.400 0.167 0.000 0.902 141 E CB 0.620 30.404 29.700 0.139 0.000 0.972 141 E HN 0.890 nan 8.360 nan 0.000 0.439 142 E N 2.936 123.279 120.200 0.238 0.000 2.641 142 E HA 0.277 4.627 4.350 -0.000 0.000 0.224 142 E C 0.170 176.834 176.600 0.106 0.000 0.951 142 E CA -0.404 56.109 56.400 0.188 0.000 1.102 142 E CB 1.058 30.868 29.700 0.183 0.000 1.091 142 E HN 0.404 nan 8.360 nan 0.000 0.507 143 G N 0.413 109.285 108.800 0.119 0.000 2.703 143 G HA2 0.327 4.287 3.960 -0.000 0.000 0.294 143 G HA3 0.327 4.287 3.960 -0.000 0.000 0.294 143 G C -2.220 172.766 174.900 0.143 0.000 1.451 143 G CA -0.899 44.264 45.100 0.105 0.000 0.869 143 G HN 0.228 nan 8.290 nan 0.000 0.516 144 H N 1.328 120.420 119.070 0.038 0.000 2.953 144 H HA 0.540 5.096 4.556 -0.000 0.000 0.290 144 H C -0.892 174.440 175.328 0.007 0.000 1.113 144 H CA -0.798 55.271 56.048 0.034 0.000 1.454 144 H CB 0.670 30.451 29.762 0.032 0.000 1.525 144 H HN 0.263 nan 8.280 nan 0.000 0.505 145 L N 5.730 126.970 121.223 0.028 0.000 2.313 145 L HA 0.166 4.506 4.340 -0.000 0.000 0.282 145 L C -0.317 176.544 176.870 -0.015 0.000 1.092 145 L CA -0.252 54.579 54.840 -0.015 0.000 0.831 145 L CB 1.058 43.045 42.059 -0.119 0.000 1.159 145 L HN 0.465 nan 8.230 nan 0.000 0.442 146 V N 4.240 124.167 119.914 0.023 0.000 2.406 146 V HA 0.166 4.286 4.120 -0.000 0.000 0.272 146 V C 0.601 176.672 176.094 -0.039 0.000 1.043 146 V CA -0.628 61.699 62.300 0.045 0.000 0.915 146 V CB 0.321 32.170 31.823 0.044 0.000 0.988 146 V HN 0.888 nan 8.190 nan 0.000 0.466 147 E N 2.342 122.539 120.200 -0.005 0.000 2.269 147 E HA -0.305 4.045 4.350 -0.000 0.000 0.223 147 E C 1.114 177.691 176.600 -0.038 0.000 1.244 147 E CA 0.712 57.123 56.400 0.019 0.000 0.713 147 E CB -0.478 29.181 29.700 -0.068 0.000 1.178 147 E HN 0.860 nan 8.360 nan 0.000 0.370 148 E N -0.179 119.922 120.200 -0.165 0.000 2.107 148 E HA -0.020 4.330 4.350 -0.000 0.000 0.191 148 E C 0.006 176.361 176.600 -0.408 0.000 0.982 148 E CA 1.221 57.346 56.400 -0.459 0.000 0.809 148 E CB 0.324 29.506 29.700 -0.864 0.000 0.756 148 E HN 0.290 nan 8.360 nan 0.000 0.459 149 F N -1.056 118.986 119.950 0.153 0.000 2.563 149 F HA 0.364 4.891 4.527 -0.000 0.000 0.316 149 F C -0.743 175.178 175.800 0.201 0.000 1.076 149 F CA -1.308 56.786 58.000 0.156 0.000 0.921 149 F CB 1.121 40.136 39.000 0.026 0.000 1.209 149 F HN -0.219 nan 8.300 nan 0.000 0.462 150 F N 4.266 124.306 119.950 0.149 0.000 2.390 150 F HA 0.669 5.196 4.527 -0.000 0.000 0.361 150 F C -0.743 175.011 175.800 -0.078 0.000 1.124 150 F CA -0.595 57.279 58.000 -0.211 0.000 1.149 150 F CB 0.095 38.805 39.000 -0.483 0.000 1.160 150 F HN 0.229 nan 8.300 nan 0.000 0.501 151 I N 5.549 125.861 120.570 -0.429 0.000 2.499 151 I HA 0.191 4.361 4.170 -0.000 0.000 0.288 151 I C -0.043 175.840 176.117 -0.389 0.000 1.048 151 I CA -1.000 60.134 61.300 -0.276 0.000 1.062 151 I CB 1.833 39.757 38.000 -0.126 0.000 1.238 151 I HN 0.655 nan 8.210 nan 0.000 0.426 152 N N 4.847 123.373 118.700 -0.290 0.000 2.686 152 N HA -0.239 4.501 4.740 -0.000 0.000 0.261 152 N C 0.889 176.189 175.510 -0.350 0.000 1.001 152 N CA 0.651 53.558 53.050 -0.239 0.000 0.764 152 N CB -0.318 38.075 38.487 -0.157 0.000 0.898 152 N HN 1.212 nan 8.380 nan 0.000 0.544 153 G N -0.180 108.282 108.800 -0.564 0.000 2.195 153 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.246 153 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.246 153 G C -0.112 174.412 174.900 -0.626 0.000 0.984 153 G CA 0.671 45.510 45.100 -0.436 0.000 0.633 153 G HN 0.838 nan 8.290 nan 0.000 0.525 154 R N -1.036 118.877 120.500 -0.979 0.000 2.764 154 R HA 0.543 4.883 4.340 -0.000 0.000 0.270 154 R C -1.298 174.646 176.300 -0.593 0.000 1.014 154 R CA -1.071 54.680 56.100 -0.582 0.000 0.904 154 R CB 0.444 30.641 30.300 -0.172 0.000 1.236 154 R HN 0.157 nan 8.270 nan 0.000 0.466 155 Y N 1.373 121.673 120.300 -0.000 0.000 2.436 155 Y HA 0.223 4.773 4.550 -0.000 0.000 0.336 155 Y C 0.585 176.496 175.900 0.018 0.000 1.049 155 Y CA 0.525 58.681 58.100 0.092 0.000 1.294 155 Y CB 0.940 39.493 38.460 0.156 0.000 1.179 155 Y HN 0.314 nan 8.280 nan 0.000 0.520 156 Q N 2.197 122.098 119.800 0.167 0.000 2.306 156 Q HA 0.318 4.658 4.340 -0.000 0.000 0.265 156 Q C -1.194 174.850 176.000 0.073 0.000 1.022 156 Q CA -1.265 54.594 55.803 0.093 0.000 0.853 156 Q CB 1.803 30.576 28.738 0.058 0.000 1.327 156 Q HN 0.554 nan 8.270 nan 0.000 0.449 157 D N 1.057 121.475 120.400 0.031 0.000 2.304 157 D HA 0.358 4.998 4.640 -0.000 0.000 0.247 157 D C -0.651 175.579 176.300 -0.116 0.000 1.089 157 D CA -0.216 53.750 54.000 -0.057 0.000 0.910 157 D CB 1.383 42.148 40.800 -0.059 0.000 1.199 157 D HN 0.284 nan 8.370 nan 0.000 0.426 158 V N -1.454 118.361 119.914 -0.164 0.000 2.876 158 V HA 0.558 4.678 4.120 -0.000 0.000 0.312 158 V C -0.469 175.553 176.094 -0.120 0.000 1.085 158 V CA -1.108 61.147 62.300 -0.074 0.000 0.945 158 V CB 2.155 34.047 31.823 0.116 0.000 1.017 158 V HN 0.172 nan 8.190 nan 0.000 0.428 159 K N 2.968 123.335 120.400 -0.056 0.000 2.249 159 K HA 0.489 4.809 4.320 -0.000 0.000 0.280 159 K C -0.215 176.437 176.600 0.087 0.000 1.033 159 K CA -0.169 56.118 56.287 0.001 0.000 0.946 159 K CB 1.541 34.057 32.500 0.028 0.000 1.005 159 K HN 0.822 nan 8.250 nan 0.000 0.469 163 I N 2.771 123.248 120.570 -0.155 0.000 2.752 163 I HA 0.588 4.758 4.170 -0.000 0.000 0.295 163 I C -1.812 174.332 176.117 0.045 0.000 1.219 163 I CA -1.125 59.959 61.300 -0.359 0.000 1.030 163 I CB 1.921 39.485 38.000 -0.726 0.000 1.259 163 I HN 0.762 nan 8.210 nan 0.000 0.423 164 L N 5.924 127.092 121.223 -0.093 0.000 2.344 164 L HA 0.385 4.725 4.340 -0.000 0.000 0.272 164 L C 1.153 177.578 176.870 -0.742 0.000 1.035 164 L CA -0.344 54.330 54.840 -0.278 0.000 0.807 164 L CB 1.628 43.542 42.059 -0.241 0.000 1.237 164 L HN 0.755 nan 8.230 nan 0.000 0.442 165 Q N 1.056 120.176 119.800 -1.133 0.000 2.082 165 Q HA -0.274 4.066 4.340 -0.000 0.000 0.211 165 Q C 2.005 177.631 176.000 -0.623 0.000 1.002 165 Q CA 2.940 57.924 55.803 -1.365 0.000 0.868 165 Q CB 0.055 28.429 28.738 -0.608 0.000 0.931 165 Q HN 0.911 nan 8.270 nan 0.000 0.414 166 S N 0.090 115.571 115.700 -0.365 0.000 2.370 166 S HA -0.209 4.261 4.470 -0.000 0.000 0.226 166 S C 1.870 176.353 174.600 -0.194 0.000 1.033 166 S CA 1.426 59.506 58.200 -0.200 0.000 1.011 166 S CB -0.395 62.738 63.200 -0.113 0.000 0.852 166 S HN 0.356 nan 8.310 nan 0.000 0.457 167 K N 0.157 120.425 120.400 -0.220 0.000 2.026 167 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 167 K C 2.176 178.673 176.600 -0.171 0.000 1.048 167 K CA 1.488 57.670 56.287 -0.174 0.000 0.929 167 K CB -0.387 32.014 32.500 -0.165 0.000 0.713 167 K HN 0.529 nan 8.250 nan 0.000 0.439 168 Y N 1.247 121.334 120.300 -0.355 0.000 2.293 168 Y HA -0.095 4.455 4.550 -0.000 0.000 0.291 168 Y C 1.657 177.454 175.900 -0.172 0.000 1.137 168 Y CA 1.178 59.129 58.100 -0.247 0.000 1.202 168 Y CB 0.076 38.403 38.460 -0.223 0.000 0.990 168 Y HN 0.010 nan 8.280 nan 0.000 0.537 169 L N 0.000 121.122 121.223 -0.169 0.000 2.240 169 L HA -0.106 4.234 4.340 -0.000 0.000 0.211 169 L C 1.214 177.978 176.870 -0.177 0.000 1.106 169 L CA 0.793 55.544 54.840 -0.147 0.000 0.793 169 L CB -0.350 41.674 42.059 -0.059 0.000 0.927 169 L HN 0.245 nan 8.230 nan 0.000 0.446 170 N N 0.056 118.656 118.700 -0.165 0.000 2.270 170 N HA 0.075 4.815 4.740 -0.000 0.000 0.198 170 N C 0.464 175.888 175.510 -0.144 0.000 1.117 170 N CA -0.130 52.841 53.050 -0.132 0.000 0.845 170 N CB 0.439 38.868 38.487 -0.097 0.000 0.980 170 N HN 0.248 nan 8.380 nan 0.000 0.486 171 R N 0.000 120.378 120.500 -0.203 0.000 2.786 171 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 171 R CA 0.000 55.981 56.100 -0.198 0.000 0.921 171 R CB 0.000 30.122 30.300 -0.297 0.000 0.687 171 R HN 0.000 nan 8.270 nan 0.000 0.535