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 1khr_1_D DATA FIRST_RESID 1 DATA SEQUENCE MGPNPMKMYP IEGNKSVQFI KPILEKLENV EVGEYSYYDS KNGETFDKQI DATA SEQUENCE LYHYPILNDK LKIGKFCSIG PGVTIIMNGA NHRMDGSTYP FNLFGNGWEK DATA SEQUENCE HMPKLDQLPI KGDTIIGNDV WIGKDVVIMP GVKIGDGAIV AANSVVVKDI DATA SEQUENCE APYMLAGGNP ANEIKQRFDQ DTINQLLDIK WWNWPIDIIN ENIDKILDNS DATA SEQUENCE IIREVI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.353 176.300 0.088 0.000 1.140 1 M CA 0.000 55.339 55.300 0.065 0.000 0.988 1 M CB 0.000 32.629 32.600 0.048 0.000 1.302 2 G N 3.684 112.534 108.800 0.084 0.000 2.698 2 G HA2 -0.042 3.917 3.960 -0.000 0.000 0.225 2 G HA3 -0.042 3.917 3.960 -0.000 0.000 0.225 2 G C -3.180 171.819 174.900 0.165 0.000 1.345 2 G CA -0.574 44.595 45.100 0.114 0.000 0.871 2 G HN 0.582 nan 8.290 nan 0.000 0.540 3 P HA 0.459 nan 4.420 nan 0.000 0.285 3 P C -0.846 176.645 177.300 0.318 0.000 1.285 3 P CA -0.967 62.309 63.100 0.293 0.000 0.854 3 P CB 1.000 32.931 31.700 0.385 0.000 1.180 4 N N 1.619 120.465 118.700 0.244 0.000 2.411 4 N HA 0.083 4.823 4.740 -0.000 0.000 0.259 4 N C -1.493 174.050 175.510 0.056 0.000 1.103 4 N CA -1.810 51.322 53.050 0.137 0.000 0.954 4 N CB 0.750 39.298 38.487 0.103 0.000 1.085 4 N HN 0.160 nan 8.380 nan 0.000 0.485 5 P HA -0.132 nan 4.420 nan 0.000 0.222 5 P C 1.167 178.254 177.300 -0.355 0.000 1.142 5 P CA 1.060 63.719 63.100 -0.736 0.000 0.788 5 P CB 0.294 31.366 31.700 -1.048 0.000 0.767 6 M N -1.109 118.415 119.600 -0.127 0.000 2.506 6 M HA 0.057 4.536 4.480 -0.000 0.000 0.260 6 M C 1.019 177.359 176.300 0.067 0.000 1.104 6 M CA 0.243 55.520 55.300 -0.039 0.000 1.112 6 M CB -0.906 31.677 32.600 -0.029 0.000 1.401 6 M HN -0.084 nan 8.290 nan 0.000 0.473 7 K N 1.394 121.884 120.400 0.150 0.000 2.402 7 K HA 0.063 4.382 4.320 -0.000 0.000 0.285 7 K C 1.200 177.925 176.600 0.207 0.000 1.054 7 K CA -0.129 56.268 56.287 0.183 0.000 1.001 7 K CB 0.750 33.371 32.500 0.201 0.000 0.946 7 K HN 0.190 nan 8.250 nan 0.000 0.473 8 M N 2.526 122.191 119.600 0.109 0.000 2.106 8 M HA -0.214 4.266 4.480 -0.000 0.000 0.259 8 M C -0.035 176.109 176.300 -0.260 0.000 1.068 8 M CA 1.817 57.092 55.300 -0.041 0.000 1.100 8 M CB -0.005 32.569 32.600 -0.042 0.000 1.351 8 M HN 0.497 nan 8.290 nan 0.000 0.404 9 Y N -0.856 119.457 120.300 0.022 0.000 2.712 9 Y HA 0.226 4.775 4.550 -0.000 0.000 0.328 9 Y C -1.709 174.130 175.900 -0.101 0.000 0.995 9 Y CA -2.215 55.850 58.100 -0.058 0.000 1.283 9 Y CB 0.166 38.609 38.460 -0.028 0.000 1.092 9 Y HN 0.061 nan 8.280 nan 0.000 0.519 10 P HA -0.222 nan 4.420 nan 0.000 0.214 10 P C 0.129 177.389 177.300 -0.067 0.000 1.169 10 P CA 1.573 64.549 63.100 -0.208 0.000 0.908 10 P CB 0.441 31.670 31.700 -0.784 0.000 0.791 11 I N 0.156 120.668 120.570 -0.095 0.000 2.441 11 I HA 0.064 4.234 4.170 -0.000 0.000 0.287 11 I C 1.073 177.184 176.117 -0.010 0.000 1.049 11 I CA -0.408 60.863 61.300 -0.049 0.000 1.381 11 I CB 0.215 38.169 38.000 -0.077 0.000 1.409 11 I HN -0.074 nan 8.210 nan 0.000 0.523 12 E N 4.522 124.717 120.200 -0.008 0.000 2.384 12 E HA 0.155 4.505 4.350 -0.000 0.000 0.266 12 E C 0.617 177.200 176.600 -0.028 0.000 1.012 12 E CA 0.315 56.709 56.400 -0.011 0.000 0.901 12 E CB 0.631 30.328 29.700 -0.005 0.000 0.967 12 E HN 0.912 nan 8.360 nan 0.000 0.435 13 G N 4.169 112.943 108.800 -0.044 0.000 2.374 13 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.289 13 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.289 13 G C -0.331 174.537 174.900 -0.054 0.000 1.004 13 G CA 0.649 45.716 45.100 -0.055 0.000 1.292 13 G HN 0.516 nan 8.290 nan 0.000 0.502 14 N N -0.157 118.500 118.700 -0.071 0.000 3.466 14 N HA 0.045 4.784 4.740 -0.000 0.000 0.217 14 N C 0.325 175.817 175.510 -0.029 0.000 1.265 14 N CA -0.627 52.398 53.050 -0.041 0.000 0.887 14 N CB 0.462 38.937 38.487 -0.021 0.000 1.626 14 N HN 0.216 nan 8.380 nan 0.000 0.700 15 K N 1.025 121.382 120.400 -0.072 0.000 2.577 15 K HA 0.134 4.453 4.320 -0.000 0.000 0.210 15 K C 0.779 177.513 176.600 0.224 0.000 1.048 15 K CA -0.105 56.148 56.287 -0.057 0.000 1.188 15 K CB 0.537 32.892 32.500 -0.241 0.000 0.910 15 K HN 0.404 nan 8.250 nan 0.000 0.483 16 S N -0.068 115.720 115.700 0.147 0.000 2.438 16 S HA 0.067 4.537 4.470 -0.000 0.000 0.220 16 S C 0.723 175.369 174.600 0.077 0.000 1.045 16 S CA -0.025 58.230 58.200 0.093 0.000 0.940 16 S CB 0.375 63.588 63.200 0.022 0.000 0.863 16 S HN -0.010 nan 8.310 nan 0.000 0.539 17 V N 4.486 124.426 119.914 0.044 0.000 2.555 17 V HA 0.383 4.502 4.120 -0.000 0.000 0.286 17 V C -0.144 175.926 176.094 -0.039 0.000 1.044 17 V CA -0.050 62.245 62.300 -0.009 0.000 1.026 17 V CB 0.731 32.484 31.823 -0.117 0.000 0.981 17 V HN 0.657 nan 8.190 nan 0.000 0.480 18 Q N 4.303 124.059 119.800 -0.075 0.000 2.418 18 Q HA 0.494 4.834 4.340 -0.000 0.000 0.282 18 Q C -1.620 174.326 176.000 -0.090 0.000 1.044 18 Q CA -0.824 54.833 55.803 -0.243 0.000 0.813 18 Q CB 2.008 30.521 28.738 -0.375 0.000 1.428 18 Q HN 0.489 nan 8.270 nan 0.000 0.402 19 F N 1.869 121.781 119.950 -0.063 0.000 2.424 19 F HA 0.260 4.787 4.527 -0.001 0.000 0.356 19 F C 1.602 177.368 175.800 -0.057 0.000 1.110 19 F CA -0.712 57.274 58.000 -0.024 0.000 1.161 19 F CB 0.841 39.812 39.000 -0.048 0.000 1.115 19 F HN 0.549 nan 8.300 nan 0.000 0.507 20 I N 2.982 123.655 120.570 0.171 0.000 2.163 20 I HA -0.324 3.846 4.170 -0.000 0.000 0.243 20 I C 2.605 178.748 176.117 0.043 0.000 1.085 20 I CA 1.349 62.690 61.300 0.068 0.000 1.347 20 I CB -0.333 37.662 38.000 -0.009 0.000 1.044 20 I HN 0.639 nan 8.210 nan 0.000 0.408 21 K N 0.867 121.262 120.400 -0.008 0.000 2.059 21 K HA -0.214 4.106 4.320 -0.000 0.000 0.212 21 K C -0.468 176.118 176.600 -0.024 0.000 1.050 21 K CA 2.105 58.364 56.287 -0.046 0.000 0.927 21 K CB -1.075 31.348 32.500 -0.129 0.000 0.714 21 K HN 0.196 nan 8.250 nan 0.000 0.447 22 P HA -0.158 nan 4.420 nan 0.000 0.217 22 P C 1.179 178.484 177.300 0.009 0.000 1.148 22 P CA 1.357 64.458 63.100 0.001 0.000 0.828 22 P CB 0.017 31.732 31.700 0.025 0.000 0.783 23 I N -1.708 118.872 120.570 0.017 0.000 2.405 23 I HA -0.096 4.074 4.170 -0.000 0.000 0.236 23 I C 2.289 178.420 176.117 0.023 0.000 1.071 23 I CA 0.742 62.055 61.300 0.022 0.000 1.398 23 I CB -0.940 37.079 38.000 0.033 0.000 1.162 23 I HN -0.210 nan 8.210 nan 0.000 0.432 24 L N 0.910 122.155 121.223 0.037 0.000 2.263 24 L HA -0.214 4.126 4.340 -0.000 0.000 0.216 24 L C 2.399 179.277 176.870 0.014 0.000 1.111 24 L CA 1.338 56.196 54.840 0.029 0.000 0.773 24 L CB -0.793 41.299 42.059 0.055 0.000 0.906 24 L HN 0.416 nan 8.230 nan 0.000 0.439 25 E N 1.082 121.286 120.200 0.006 0.000 2.160 25 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 25 E C 1.271 177.870 176.600 -0.001 0.000 0.991 25 E CA 1.081 57.480 56.400 -0.002 0.000 0.810 25 E CB 0.080 29.774 29.700 -0.010 0.000 0.742 25 E HN 0.559 nan 8.360 nan 0.000 0.466 26 K N 0.450 120.851 120.400 0.001 0.000 2.743 26 K HA 0.114 4.434 4.320 -0.000 0.000 0.219 26 K C 0.157 176.755 176.600 -0.004 0.000 1.003 26 K CA 0.311 56.598 56.287 -0.000 0.000 1.156 26 K CB 0.123 32.624 32.500 0.003 0.000 0.932 26 K HN 0.014 nan 8.250 nan 0.000 0.490 27 L N 1.094 122.315 121.223 -0.002 0.000 2.386 27 L HA 0.312 4.652 4.340 -0.000 0.000 0.271 27 L C -0.180 176.685 176.870 -0.007 0.000 0.993 27 L CA -0.755 54.082 54.840 -0.005 0.000 0.819 27 L CB 2.236 44.300 42.059 0.008 0.000 1.294 27 L HN 0.228 nan 8.230 nan 0.000 0.414 28 E N 2.515 122.697 120.200 -0.031 0.000 2.343 28 E HA 0.094 4.444 4.350 -0.000 0.000 0.269 28 E C -0.109 176.467 176.600 -0.041 0.000 1.047 28 E CA -0.180 56.197 56.400 -0.037 0.000 0.874 28 E CB 0.558 30.227 29.700 -0.053 0.000 1.033 28 E HN 0.532 nan 8.360 nan 0.000 0.409 29 N N 0.704 119.400 118.700 -0.006 0.000 2.776 29 N HA -0.157 4.583 4.740 -0.000 0.000 0.250 29 N C -1.682 173.910 175.510 0.137 0.000 1.112 29 N CA 0.686 53.762 53.050 0.044 0.000 0.733 29 N CB -0.980 37.504 38.487 -0.005 0.000 1.097 29 N HN 0.136 nan 8.380 nan 0.000 0.558 30 V N 0.124 120.087 119.914 0.082 0.000 2.623 30 V HA 0.391 4.511 4.120 -0.000 0.000 0.304 30 V C -0.018 176.091 176.094 0.024 0.000 1.054 30 V CA -0.671 61.670 62.300 0.069 0.000 0.882 30 V CB 2.454 34.321 31.823 0.072 0.000 1.002 30 V HN 0.054 nan 8.190 nan 0.000 0.424 31 E N 2.755 122.960 120.200 0.008 0.000 2.199 31 E HA 0.776 5.126 4.350 -0.000 0.000 0.269 31 E C -1.496 175.091 176.600 -0.023 0.000 0.899 31 E CA -0.516 55.878 56.400 -0.010 0.000 0.772 31 E CB 2.652 32.343 29.700 -0.014 0.000 1.155 31 E HN 0.439 nan 8.360 nan 0.000 0.408 32 V N 2.191 122.083 119.914 -0.036 0.000 2.686 32 V HA 0.468 4.588 4.120 -0.000 0.000 0.306 32 V C 0.448 176.487 176.094 -0.091 0.000 1.065 32 V CA -0.909 61.359 62.300 -0.052 0.000 0.894 32 V CB 2.020 33.824 31.823 -0.031 0.000 1.004 32 V HN 0.828 nan 8.190 nan 0.000 0.424 33 G N 2.472 111.204 108.800 -0.113 0.000 2.630 33 G HA2 0.231 4.191 3.960 -0.000 0.000 0.236 33 G HA3 0.231 4.191 3.960 -0.000 0.000 0.236 33 G C 0.753 175.516 174.900 -0.229 0.000 1.248 33 G CA -0.097 44.910 45.100 -0.156 0.000 0.844 33 G HN 0.790 nan 8.290 nan 0.000 0.588 34 E N 0.721 120.731 120.200 -0.317 0.000 2.015 34 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 34 E C 1.522 177.646 176.600 -0.794 0.000 0.991 34 E CA 1.444 57.522 56.400 -0.536 0.000 0.802 34 E CB -0.222 29.117 29.700 -0.601 0.000 0.759 34 E HN 0.718 nan 8.360 nan 0.000 0.447 35 Y N 1.777 121.680 120.300 -0.661 0.000 2.461 35 Y HA 0.128 4.677 4.550 -0.001 0.000 0.277 35 Y C 0.649 176.455 175.900 -0.157 0.000 1.182 35 Y CA -0.233 57.473 58.100 -0.657 0.000 1.276 35 Y CB 0.382 38.344 38.460 -0.831 0.000 1.087 35 Y HN -0.202 nan 8.280 nan 0.000 0.519 36 S N 1.415 117.097 115.700 -0.029 0.000 2.516 36 S HA 0.154 4.624 4.470 -0.000 0.000 0.282 36 S C -0.516 174.231 174.600 0.246 0.000 1.286 36 S CA -0.464 57.787 58.200 0.085 0.000 1.066 36 S CB -0.331 62.833 63.200 -0.061 0.000 0.884 36 S HN 0.412 nan 8.310 nan 0.000 0.491 37 Y N 0.864 121.266 120.300 0.170 0.000 2.621 37 Y HA 0.782 5.332 4.550 -0.000 0.000 0.334 37 Y C -1.058 174.855 175.900 0.022 0.000 1.074 37 Y CA -1.802 56.380 58.100 0.137 0.000 1.149 37 Y CB 0.892 39.414 38.460 0.104 0.000 1.302 37 Y HN 0.539 nan 8.280 nan 0.000 0.501 38 Y N 1.425 121.672 120.300 -0.089 0.000 2.373 38 Y HA 0.370 4.920 4.550 -0.001 0.000 0.336 38 Y C -1.403 174.521 175.900 0.040 0.000 0.979 38 Y CA -1.568 56.390 58.100 -0.236 0.000 1.080 38 Y CB 1.493 39.696 38.460 -0.428 0.000 1.190 38 Y HN 0.820 nan 8.280 nan 0.000 0.446 39 D N 4.171 124.268 120.400 -0.505 0.000 2.374 39 D HA 0.109 4.749 4.640 -0.000 0.000 0.240 39 D C -0.223 175.619 176.300 -0.764 0.000 1.229 39 D CA 0.501 54.279 54.000 -0.369 0.000 0.895 39 D CB 0.870 41.593 40.800 -0.128 0.000 1.046 39 D HN 0.522 nan 8.370 nan 0.000 0.498 40 S N 3.220 118.640 115.700 -0.466 0.000 2.558 40 S HA -0.037 4.433 4.470 -0.000 0.000 0.288 40 S C 1.256 175.779 174.600 -0.128 0.000 1.318 40 S CA -0.100 57.953 58.200 -0.245 0.000 1.056 40 S CB 0.889 64.117 63.200 0.047 0.000 0.853 40 S HN 0.539 nan 8.310 nan 0.000 0.505 41 K N 2.996 123.389 120.400 -0.011 0.000 2.078 41 K HA 0.202 4.521 4.320 -0.000 0.000 0.203 41 K C 0.624 177.248 176.600 0.040 0.000 1.043 41 K CA 1.021 57.323 56.287 0.025 0.000 0.960 41 K CB 0.097 32.647 32.500 0.083 0.000 0.761 41 K HN 0.602 nan 8.250 nan 0.000 0.448 42 N N -1.145 117.595 118.700 0.068 0.000 2.305 42 N HA 0.172 4.912 4.740 -0.000 0.000 0.248 42 N C -0.396 175.156 175.510 0.069 0.000 1.290 42 N CA 0.675 53.759 53.050 0.056 0.000 0.873 42 N CB 1.758 40.276 38.487 0.052 0.000 1.261 42 N HN 0.423 nan 8.380 nan 0.000 0.504 43 G N 1.394 110.249 108.800 0.091 0.000 2.176 43 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.232 43 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.232 43 G C 0.124 175.113 174.900 0.149 0.000 0.986 43 G CA 0.190 45.358 45.100 0.114 0.000 0.643 43 G HN 0.451 nan 8.290 nan 0.000 0.522 44 E N 1.324 121.622 120.200 0.164 0.000 2.392 44 E HA 0.466 4.816 4.350 -0.000 0.000 0.256 44 E C 0.407 177.145 176.600 0.231 0.000 1.145 44 E CA 0.546 57.045 56.400 0.166 0.000 0.929 44 E CB 0.507 30.297 29.700 0.149 0.000 0.998 44 E HN 0.690 nan 8.360 nan 0.000 0.442 45 T N -1.655 112.998 114.554 0.166 0.000 2.945 45 T HA 0.298 4.647 4.350 -0.000 0.000 0.286 45 T C 0.596 175.359 174.700 0.105 0.000 1.025 45 T CA -0.841 61.361 62.100 0.170 0.000 1.039 45 T CB 0.590 69.522 68.868 0.106 0.000 1.068 45 T HN 0.388 nan 8.240 nan 0.000 0.497 46 F N 1.875 121.739 119.950 -0.144 0.000 2.373 46 F HA -0.082 4.445 4.527 -0.001 0.000 0.300 46 F C 1.986 177.639 175.800 -0.245 0.000 1.080 46 F CA 1.326 59.099 58.000 -0.377 0.000 1.417 46 F CB -0.427 38.324 39.000 -0.416 0.000 1.070 46 F HN 0.764 nan 8.300 nan 0.000 0.546 47 D N -0.765 119.522 120.400 -0.187 0.000 2.264 47 D HA -0.163 4.477 4.640 -0.000 0.000 0.208 47 D C 1.561 177.699 176.300 -0.271 0.000 0.966 47 D CA 0.610 54.470 54.000 -0.234 0.000 0.864 47 D CB -0.400 40.340 40.800 -0.100 0.000 0.933 47 D HN 0.236 nan 8.370 nan 0.000 0.499 48 K N 0.290 120.557 120.400 -0.220 0.000 2.288 48 K HA -0.025 4.295 4.320 -0.000 0.000 0.201 48 K C 1.954 178.392 176.600 -0.271 0.000 1.048 48 K CA 0.542 56.718 56.287 -0.185 0.000 0.956 48 K CB -0.103 32.343 32.500 -0.089 0.000 0.746 48 K HN 0.153 nan 8.250 nan 0.000 0.461 49 Q N 0.245 119.777 119.800 -0.446 0.000 2.435 49 Q HA 0.141 4.480 4.340 -0.000 0.000 0.207 49 Q C 0.617 176.290 176.000 -0.546 0.000 0.956 49 Q CA 0.395 55.890 55.803 -0.514 0.000 0.917 49 Q CB 0.079 28.356 28.738 -0.768 0.000 0.997 49 Q HN 0.320 nan 8.270 nan 0.000 0.497 50 I N 1.879 122.114 120.570 -0.558 0.000 2.297 50 I HA 0.186 4.356 4.170 -0.000 0.000 0.291 50 I C -0.334 175.584 176.117 -0.333 0.000 1.033 50 I CA -0.341 60.698 61.300 -0.434 0.000 1.253 50 I CB 0.653 38.409 38.000 -0.406 0.000 1.396 50 I HN -0.119 nan 8.210 nan 0.000 0.476 51 L N 5.899 126.911 121.223 -0.352 0.000 2.332 51 L HA 0.453 4.793 4.340 -0.000 0.000 0.269 51 L C -0.305 176.332 176.870 -0.388 0.000 1.016 51 L CA -1.096 53.449 54.840 -0.491 0.000 0.809 51 L CB 0.386 41.974 42.059 -0.787 0.000 1.280 51 L HN 0.494 nan 8.230 nan 0.000 0.447 52 Y N -0.289 119.877 120.300 -0.223 0.000 2.950 52 Y HA -0.301 4.248 4.550 -0.001 0.000 0.214 52 Y C 0.374 175.900 175.900 -0.623 0.000 1.153 52 Y CA 0.409 58.209 58.100 -0.501 0.000 0.966 52 Y CB -1.990 36.265 38.460 -0.341 0.000 1.195 52 Y HN 0.501 nan 8.280 nan 0.000 0.507 53 H N 1.005 119.780 119.070 -0.491 0.000 2.683 53 H HA 0.337 4.893 4.556 -0.000 0.000 0.270 53 H C -0.704 174.506 175.328 -0.196 0.000 1.201 53 H CA -0.762 55.096 56.048 -0.317 0.000 1.277 53 H CB 0.188 29.847 29.762 -0.172 0.000 1.400 53 H HN 0.383 nan 8.280 nan 0.000 0.504 54 Y N 5.279 125.592 120.300 0.022 0.000 2.328 54 Y HA 0.174 4.724 4.550 -0.000 0.000 0.337 54 Y C -1.565 174.251 175.900 -0.140 0.000 1.008 54 Y CA -2.599 55.460 58.100 -0.067 0.000 1.129 54 Y CB 1.263 39.718 38.460 -0.007 0.000 1.185 54 Y HN 0.622 nan 8.280 nan 0.000 0.476 55 P HA -0.239 nan 4.420 nan 0.000 0.216 55 P C 1.626 178.919 177.300 -0.012 0.000 1.150 55 P CA 1.359 64.409 63.100 -0.083 0.000 0.843 55 P CB 0.337 31.993 31.700 -0.073 0.000 0.787 56 I N -0.997 119.589 120.570 0.026 0.000 2.335 56 I HA -0.223 3.946 4.170 -0.000 0.000 0.251 56 I C 1.654 177.795 176.117 0.040 0.000 1.129 56 I CA 1.425 62.740 61.300 0.025 0.000 1.402 56 I CB -0.129 37.882 38.000 0.019 0.000 1.069 56 I HN -0.122 nan 8.210 nan 0.000 0.424 57 L N 0.083 121.348 121.223 0.071 0.000 2.554 57 L HA -0.006 4.334 4.340 -0.000 0.000 0.226 57 L C 0.824 177.724 176.870 0.050 0.000 1.137 57 L CA 0.237 55.117 54.840 0.066 0.000 0.863 57 L CB -0.680 41.435 42.059 0.093 0.000 0.985 57 L HN 0.344 nan 8.230 nan 0.000 0.451 58 N N 1.189 119.912 118.700 0.038 0.000 2.710 58 N HA -0.172 4.567 4.740 -0.000 0.000 0.249 58 N C -0.664 174.880 175.510 0.058 0.000 1.059 58 N CA 0.887 53.957 53.050 0.034 0.000 0.720 58 N CB -0.853 37.647 38.487 0.022 0.000 0.983 58 N HN 0.524 nan 8.380 nan 0.000 0.544 59 D N -0.746 119.713 120.400 0.098 0.000 2.177 59 D HA 0.392 5.032 4.640 -0.000 0.000 0.247 59 D C 0.153 176.559 176.300 0.176 0.000 1.063 59 D CA -0.275 53.783 54.000 0.097 0.000 0.867 59 D CB 1.129 41.971 40.800 0.070 0.000 1.168 59 D HN 0.088 nan 8.370 nan 0.000 0.445 60 K N 0.480 120.935 120.400 0.091 0.000 2.095 60 K HA 0.585 4.905 4.320 -0.000 0.000 0.252 60 K C -0.682 175.911 176.600 -0.012 0.000 0.977 60 K CA -0.969 55.371 56.287 0.088 0.000 0.900 60 K CB 1.339 33.866 32.500 0.044 0.000 1.060 60 K HN 0.394 nan 8.250 nan 0.000 0.449 61 L N 1.245 122.451 121.223 -0.027 0.000 2.406 61 L HA 0.429 4.768 4.340 -0.000 0.000 0.270 61 L C -1.715 175.128 176.870 -0.044 0.000 0.982 61 L CA -0.193 54.587 54.840 -0.100 0.000 0.843 61 L CB 1.062 42.987 42.059 -0.224 0.000 1.225 61 L HN 0.442 nan 8.230 nan 0.000 0.412 62 K N 5.896 126.268 120.400 -0.047 0.000 2.259 62 K HA 0.753 5.073 4.320 -0.000 0.000 0.252 62 K C -1.222 175.345 176.600 -0.054 0.000 0.936 62 K CA -0.439 55.824 56.287 -0.041 0.000 0.810 62 K CB 2.524 35.001 32.500 -0.039 0.000 1.143 62 K HN 0.534 nan 8.250 nan 0.000 0.427 63 I N 1.663 122.199 120.570 -0.056 0.000 2.533 63 I HA 0.310 4.480 4.170 -0.000 0.000 0.290 63 I C 0.669 176.723 176.117 -0.105 0.000 1.056 63 I CA -0.737 60.518 61.300 -0.074 0.000 1.057 63 I CB 2.120 40.090 38.000 -0.049 0.000 1.240 63 I HN 0.786 nan 8.210 nan 0.000 0.423 64 G N 5.526 114.237 108.800 -0.148 0.000 2.447 64 G HA2 0.286 4.246 3.960 -0.000 0.000 0.269 64 G HA3 0.286 4.246 3.960 -0.000 0.000 0.269 64 G C -0.342 174.448 174.900 -0.182 0.000 1.455 64 G CA -0.402 44.581 45.100 -0.194 0.000 1.061 64 G HN 0.602 nan 8.290 nan 0.000 0.545 65 K N -1.822 118.453 120.400 -0.208 0.000 2.238 65 K HA 0.510 4.830 4.320 -0.000 0.000 0.239 65 K C -0.757 175.821 176.600 -0.037 0.000 0.987 65 K CA -1.058 55.115 56.287 -0.189 0.000 0.857 65 K CB 1.524 33.877 32.500 -0.244 0.000 1.154 65 K HN 0.395 nan 8.250 nan 0.000 0.439 66 F N -1.099 118.921 119.950 0.116 0.000 3.091 66 F HA -0.248 4.279 4.527 -0.001 0.000 0.288 66 F C -0.217 175.653 175.800 0.117 0.000 0.907 66 F CA -0.206 57.914 58.000 0.200 0.000 1.028 66 F CB -1.616 37.546 39.000 0.269 0.000 1.022 66 F HN 0.427 nan 8.300 nan 0.000 0.665 67 C N 0.613 120.000 119.300 0.144 0.000 2.365 67 C HA 0.596 5.056 4.460 -0.000 0.000 0.351 67 C C 0.894 175.840 174.990 -0.074 0.000 1.240 67 C CA -0.366 58.668 59.018 0.026 0.000 2.062 67 C CB 1.391 29.085 27.740 -0.077 0.000 2.387 67 C HN 0.404 nan 8.230 nan 0.000 0.537 68 S N 3.042 118.688 115.700 -0.090 0.000 2.448 68 S HA 0.536 5.005 4.470 -0.000 0.000 0.320 68 S C -0.476 173.987 174.600 -0.228 0.000 1.071 68 S CA -0.211 57.766 58.200 -0.371 0.000 1.113 68 S CB 0.142 63.333 63.200 -0.016 0.000 0.972 68 S HN 0.539 nan 8.310 nan 0.000 0.465 69 I N 3.501 123.783 120.570 -0.480 0.000 2.359 69 I HA 0.326 4.495 4.170 -0.000 0.000 0.284 69 I C 1.103 177.165 176.117 -0.092 0.000 1.018 69 I CA -0.637 60.547 61.300 -0.193 0.000 1.173 69 I CB 1.113 38.954 38.000 -0.265 0.000 1.326 69 I HN 0.647 nan 8.210 nan 0.000 0.462 70 G N 7.636 116.453 108.800 0.028 0.000 2.664 70 G HA2 0.186 4.146 3.960 -0.000 0.000 0.242 70 G HA3 0.186 4.146 3.960 -0.000 0.000 0.242 70 G C -2.481 172.426 174.900 0.012 0.000 1.225 70 G CA -0.675 44.448 45.100 0.039 0.000 0.849 70 G HN 0.336 nan 8.290 nan 0.000 0.581 71 P HA 0.170 nan 4.420 nan 0.000 0.271 71 P C 0.890 178.264 177.300 0.124 0.000 1.216 71 P CA 1.120 64.180 63.100 -0.065 0.000 0.771 71 P CB 1.157 32.803 31.700 -0.090 0.000 0.864 72 G N 1.696 110.660 108.800 0.274 0.000 2.258 72 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.233 72 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.233 72 G C 0.051 175.066 174.900 0.191 0.000 1.006 72 G CA -0.028 45.193 45.100 0.201 0.000 0.620 72 G HN 0.534 nan 8.290 nan 0.000 0.511 73 V N 2.365 122.430 119.914 0.251 0.000 2.583 73 V HA 0.322 4.442 4.120 -0.000 0.000 0.302 73 V C 0.798 176.972 176.094 0.133 0.000 1.033 73 V CA 1.579 63.988 62.300 0.183 0.000 1.194 73 V CB 0.726 32.682 31.823 0.222 0.000 0.879 73 V HN 0.423 nan 8.190 nan 0.000 0.482 74 T N 7.056 121.629 114.554 0.033 0.000 2.786 74 T HA 0.615 4.965 4.350 -0.000 0.000 0.283 74 T C -0.248 174.405 174.700 -0.079 0.000 0.992 74 T CA -0.246 61.820 62.100 -0.057 0.000 0.954 74 T CB 1.020 69.853 68.868 -0.058 0.000 0.934 74 T HN 0.394 nan 8.240 nan 0.000 0.440 75 I N 4.165 124.644 120.570 -0.152 0.000 2.330 75 I HA 0.408 4.578 4.170 -0.000 0.000 0.289 75 I C -0.236 175.782 176.117 -0.166 0.000 1.001 75 I CA -0.556 60.657 61.300 -0.145 0.000 1.193 75 I CB 0.945 38.842 38.000 -0.172 0.000 1.345 75 I HN 0.482 nan 8.210 nan 0.000 0.461 76 I N 6.935 127.443 120.570 -0.104 0.000 2.321 76 I HA 0.308 4.477 4.170 -0.000 0.000 0.291 76 I C 0.148 176.227 176.117 -0.062 0.000 0.998 76 I CA -0.478 60.792 61.300 -0.051 0.000 1.227 76 I CB 0.919 38.942 38.000 0.040 0.000 1.368 76 I HN 0.427 nan 8.210 nan 0.000 0.466 77 M N 4.169 123.723 119.600 -0.077 0.000 2.363 77 M HA 0.253 4.733 4.480 -0.000 0.000 0.280 77 M C 1.210 177.486 176.300 -0.039 0.000 1.182 77 M CA -0.404 54.833 55.300 -0.106 0.000 0.974 77 M CB 0.161 32.648 32.600 -0.189 0.000 1.452 77 M HN 0.418 nan 8.290 nan 0.000 0.507 78 N N 0.647 119.324 118.700 -0.037 0.000 2.627 78 N HA -0.048 4.692 4.740 -0.000 0.000 0.196 78 N C 1.226 176.712 175.510 -0.040 0.000 1.268 78 N CA 0.552 53.586 53.050 -0.027 0.000 0.904 78 N CB -0.142 38.344 38.487 -0.003 0.000 1.016 78 N HN 0.806 nan 8.380 nan 0.000 0.448 79 G N 0.549 109.286 108.800 -0.105 0.000 2.484 79 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.218 79 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.218 79 G C 1.563 176.374 174.900 -0.150 0.000 1.130 79 G CA 0.588 45.602 45.100 -0.144 0.000 0.784 79 G HN 0.363 nan 8.290 nan 0.000 0.543 80 A N 0.677 123.299 122.820 -0.329 0.000 2.021 80 A HA 0.139 4.459 4.320 -0.000 0.000 0.216 80 A C 1.155 178.647 177.584 -0.153 0.000 1.163 80 A CA -0.130 51.596 52.037 -0.518 0.000 0.676 80 A CB -0.197 18.362 19.000 -0.736 0.000 0.818 80 A HN 0.280 nan 8.150 nan 0.000 0.453 81 N N 1.686 120.341 118.700 -0.075 0.000 2.359 81 N HA -0.006 4.734 4.740 -0.000 0.000 0.261 81 N C -0.440 175.144 175.510 0.125 0.000 1.267 81 N CA 0.688 53.738 53.050 -0.000 0.000 0.864 81 N CB -0.046 38.438 38.487 -0.005 0.000 1.063 81 N HN 0.546 nan 8.380 nan 0.000 0.474 82 H N 0.692 119.716 119.070 -0.077 0.000 2.482 82 H HA 0.186 4.742 4.556 -0.000 0.000 0.344 82 H C 0.622 175.930 175.328 -0.033 0.000 1.151 82 H CA -0.866 55.144 56.048 -0.063 0.000 1.300 82 H CB 1.809 31.531 29.762 -0.068 0.000 1.494 82 H HN 0.411 nan 8.280 nan 0.000 0.542 83 R N 2.290 122.831 120.500 0.068 0.000 2.694 83 R HA 0.036 4.376 4.340 -0.000 0.000 0.268 83 R C 0.352 176.690 176.300 0.064 0.000 1.061 83 R CA 0.182 56.310 56.100 0.047 0.000 1.133 83 R CB 0.398 30.714 30.300 0.028 0.000 1.020 83 R HN 0.799 nan 8.270 nan 0.000 0.475 84 M N 1.893 121.521 119.600 0.046 0.000 3.340 84 M HA 0.177 4.657 4.480 -0.000 0.000 0.471 84 M C -0.785 175.534 176.300 0.030 0.000 1.550 84 M CA -0.462 54.864 55.300 0.043 0.000 0.754 84 M CB 0.917 33.538 32.600 0.036 0.000 1.485 84 M HN 0.564 nan 8.290 nan 0.000 0.530 85 D N 0.727 121.144 120.400 0.027 0.000 2.324 85 D HA 0.362 5.002 4.640 -0.000 0.000 0.235 85 D C 0.762 177.074 176.300 0.020 0.000 1.095 85 D CA 0.666 54.677 54.000 0.019 0.000 0.871 85 D CB 0.585 41.394 40.800 0.015 0.000 0.906 85 D HN 0.579 nan 8.370 nan 0.000 0.522 86 G N -0.018 108.800 108.800 0.031 0.000 2.619 86 G HA2 0.209 4.169 3.960 -0.000 0.000 0.146 86 G HA3 0.209 4.169 3.960 -0.000 0.000 0.146 86 G C -1.200 173.734 174.900 0.057 0.000 1.192 86 G CA -0.228 44.893 45.100 0.035 0.000 1.063 86 G HN 0.145 nan 8.290 nan 0.000 0.538 87 S N -0.193 115.556 115.700 0.082 0.000 2.568 87 S HA 0.385 4.855 4.470 -0.000 0.000 0.282 87 S C 1.556 176.234 174.600 0.129 0.000 1.338 87 S CA 1.027 59.300 58.200 0.121 0.000 1.045 87 S CB 0.793 64.112 63.200 0.198 0.000 0.873 87 S HN 1.331 nan 8.310 nan 0.000 0.516 88 T N 2.155 116.785 114.554 0.127 0.000 3.086 88 T HA 0.159 4.509 4.350 -0.000 0.000 0.250 88 T C 0.239 175.012 174.700 0.122 0.000 1.074 88 T CA -0.223 61.964 62.100 0.146 0.000 0.988 88 T CB -0.447 68.518 68.868 0.162 0.000 0.988 88 T HN 0.604 nan 8.240 nan 0.000 0.530 89 Y N 4.642 124.890 120.300 -0.087 0.000 2.465 89 Y HA 0.293 4.842 4.550 -0.001 0.000 0.331 89 Y C -1.929 173.749 175.900 -0.370 0.000 1.102 89 Y CA -2.578 55.337 58.100 -0.307 0.000 1.358 89 Y CB 1.039 39.084 38.460 -0.692 0.000 1.213 89 Y HN 0.050 nan 8.280 nan 0.000 0.525 90 P HA -0.011 nan 4.420 nan 0.000 0.228 90 P C 0.579 177.766 177.300 -0.188 0.000 1.748 90 P CA 0.374 63.207 63.100 -0.444 0.000 0.909 90 P CB -0.772 30.588 31.700 -0.565 0.000 1.882 91 F N 2.169 122.169 119.950 0.085 0.000 2.053 91 F HA -0.380 4.146 4.527 -0.001 0.000 0.295 91 F C 2.344 178.400 175.800 0.426 0.000 1.102 91 F CA 2.661 60.783 58.000 0.203 0.000 1.225 91 F CB -1.847 36.958 39.000 -0.325 0.000 0.961 91 F HN 0.235 nan 8.300 nan 0.000 0.495 92 N N 0.859 119.808 118.700 0.415 0.000 2.192 92 N HA -0.239 4.501 4.740 -0.000 0.000 0.188 92 N C 1.554 177.169 175.510 0.176 0.000 1.013 92 N CA 1.354 54.597 53.050 0.322 0.000 0.863 92 N CB -0.801 37.794 38.487 0.179 0.000 0.990 92 N HN 0.440 nan 8.380 nan 0.000 0.430 93 L N -1.299 119.901 121.223 -0.040 0.000 2.642 93 L HA 0.096 4.435 4.340 -0.000 0.000 0.236 93 L C 0.508 177.128 176.870 -0.416 0.000 1.169 93 L CA 1.166 55.819 54.840 -0.311 0.000 0.851 93 L CB -0.220 41.497 42.059 -0.571 0.000 0.968 93 L HN 0.189 nan 8.230 nan 0.000 0.453 94 F N -0.492 119.586 119.950 0.213 0.000 2.704 94 F HA 0.445 4.971 4.527 -0.001 0.000 0.304 94 F C 1.745 177.598 175.800 0.089 0.000 1.094 94 F CA 0.238 58.337 58.000 0.165 0.000 1.275 94 F CB -0.250 38.901 39.000 0.251 0.000 1.073 94 F HN 0.169 nan 8.300 nan 0.000 0.586 95 G N 1.028 109.986 108.800 0.264 0.000 2.641 95 G HA2 -0.330 3.629 3.960 -0.000 0.000 0.254 95 G HA3 -0.330 3.629 3.960 -0.000 0.000 0.254 95 G C 0.293 175.240 174.900 0.078 0.000 1.315 95 G CA -0.052 45.141 45.100 0.155 0.000 0.907 95 G HN 0.401 nan 8.290 nan 0.000 0.572 96 N N -0.354 118.353 118.700 0.011 0.000 2.780 96 N HA -0.167 4.572 4.740 -0.000 0.000 0.248 96 N C 1.539 177.019 175.510 -0.050 0.000 1.102 96 N CA 2.550 55.558 53.050 -0.071 0.000 0.697 96 N CB -1.341 37.031 38.487 -0.193 0.000 1.028 96 N HN 2.573 nan 8.380 nan 0.000 0.554 97 G N -1.180 107.663 108.800 0.072 0.000 2.279 97 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.223 97 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.223 97 G C 0.624 175.736 174.900 0.353 0.000 1.015 97 G CA 0.393 45.588 45.100 0.158 0.000 0.621 97 G HN 0.286 nan 8.290 nan 0.000 0.506 98 W N 2.143 123.551 121.300 0.179 0.000 2.525 98 W HA 0.257 4.917 4.660 -0.000 0.000 0.259 98 W C 2.186 178.859 176.519 0.256 0.000 1.253 98 W CA 1.399 58.938 57.345 0.323 0.000 1.262 98 W CB -0.425 29.270 29.460 0.391 0.000 1.122 98 W HN 0.630 nan 8.180 nan 0.000 0.607 99 E N 0.797 121.189 120.200 0.320 0.000 2.204 99 E HA -0.221 4.128 4.350 -0.000 0.000 0.195 99 E C 1.715 178.336 176.600 0.035 0.000 0.990 99 E CA 1.576 58.071 56.400 0.159 0.000 0.821 99 E CB -0.817 28.937 29.700 0.090 0.000 0.750 99 E HN 0.353 nan 8.360 nan 0.000 0.477 100 K N 0.574 120.917 120.400 -0.095 0.000 2.585 100 K HA -0.099 4.221 4.320 -0.000 0.000 0.194 100 K C 0.383 176.764 176.600 -0.365 0.000 1.037 100 K CA 0.986 57.124 56.287 -0.247 0.000 0.964 100 K CB -0.141 32.173 32.500 -0.310 0.000 0.787 100 K HN 0.269 nan 8.250 nan 0.000 0.488 101 H N 0.331 119.429 119.070 0.046 0.000 2.487 101 H HA 0.188 4.744 4.556 -0.000 0.000 0.290 101 H C -0.226 175.115 175.328 0.022 0.000 1.081 101 H CA -0.593 55.462 56.048 0.013 0.000 1.116 101 H CB -0.154 29.595 29.762 -0.021 0.000 1.560 101 H HN 0.172 nan 8.280 nan 0.000 0.548 102 M N 3.560 123.207 119.600 0.079 0.000 2.251 102 M HA 0.064 4.544 4.480 -0.000 0.000 0.343 102 M C -1.982 174.342 176.300 0.039 0.000 1.245 102 M CA -0.873 54.454 55.300 0.046 0.000 1.061 102 M CB 0.585 33.193 32.600 0.014 0.000 1.723 102 M HN 0.021 nan 8.290 nan 0.000 0.449 103 P HA 0.250 nan 4.420 nan 0.000 0.281 103 P C -1.500 175.808 177.300 0.013 0.000 1.249 103 P CA -0.447 62.666 63.100 0.023 0.000 0.810 103 P CB 0.644 32.355 31.700 0.017 0.000 1.008 104 K N 1.078 121.486 120.400 0.013 0.000 2.219 104 K HA 0.189 4.509 4.320 -0.000 0.000 0.258 104 K C 1.507 178.113 176.600 0.010 0.000 1.008 104 K CA -0.582 55.711 56.287 0.009 0.000 0.928 104 K CB 0.405 32.910 32.500 0.008 0.000 0.983 104 K HN 0.352 nan 8.250 nan 0.000 0.484 105 L N 1.312 122.541 121.223 0.010 0.000 2.079 105 L HA -0.224 4.115 4.340 -0.000 0.000 0.210 105 L C 1.583 178.462 176.870 0.014 0.000 1.081 105 L CA 1.354 56.202 54.840 0.013 0.000 0.752 105 L CB -0.388 41.679 42.059 0.013 0.000 0.896 105 L HN 0.769 nan 8.230 nan 0.000 0.433 106 D N -1.532 118.875 120.400 0.011 0.000 2.323 106 D HA -0.121 4.519 4.640 -0.000 0.000 0.239 106 D C 1.502 177.808 176.300 0.011 0.000 1.129 106 D CA 0.368 54.374 54.000 0.011 0.000 0.865 106 D CB 0.041 40.846 40.800 0.008 0.000 0.913 106 D HN 0.373 nan 8.370 nan 0.000 0.517 107 Q N -0.414 119.394 119.800 0.013 0.000 2.317 107 Q HA 0.262 4.601 4.340 -0.000 0.000 0.220 107 Q C 0.253 176.263 176.000 0.016 0.000 0.873 107 Q CA -0.058 55.753 55.803 0.014 0.000 0.936 107 Q CB 1.131 29.879 28.738 0.015 0.000 1.105 107 Q HN 0.317 nan 8.270 nan 0.000 0.520 108 L N 2.879 124.113 121.223 0.017 0.000 2.276 108 L HA 0.305 4.645 4.340 -0.000 0.000 0.286 108 L C -2.196 174.684 176.870 0.017 0.000 1.061 108 L CA -2.065 52.786 54.840 0.019 0.000 0.807 108 L CB 0.739 42.811 42.059 0.023 0.000 1.177 108 L HN -0.188 nan 8.230 nan 0.000 0.429 109 P HA 0.105 nan 4.420 nan 0.000 0.263 109 P C -0.612 176.692 177.300 0.007 0.000 1.276 109 P CA 0.457 63.563 63.100 0.010 0.000 0.986 109 P CB -0.149 31.555 31.700 0.007 0.000 1.105 110 I N 2.180 122.755 120.570 0.008 0.000 2.312 110 I HA 0.232 4.402 4.170 -0.000 0.000 0.290 110 I C 1.594 177.711 176.117 0.001 0.000 1.008 110 I CA -0.493 60.811 61.300 0.007 0.000 1.226 110 I CB 1.479 39.488 38.000 0.015 0.000 1.371 110 I HN 0.138 nan 8.210 nan 0.000 0.468 111 K N 4.977 125.374 120.400 -0.005 0.000 2.305 111 K HA 0.469 4.789 4.320 -0.000 0.000 0.199 111 K C 0.936 177.530 176.600 -0.011 0.000 1.047 111 K CA 0.848 57.129 56.287 -0.010 0.000 0.976 111 K CB -0.227 32.262 32.500 -0.018 0.000 0.765 111 K HN 1.085 nan 8.250 nan 0.000 0.474 112 G N -0.293 108.502 108.800 -0.008 0.000 2.331 112 G HA2 0.075 4.034 3.960 -0.000 0.000 0.479 112 G HA3 0.075 4.034 3.960 -0.000 0.000 0.479 112 G C -1.969 172.922 174.900 -0.015 0.000 1.262 112 G CA -0.241 44.854 45.100 -0.008 0.000 1.029 112 G HN 0.253 nan 8.290 nan 0.000 0.487 113 D N 0.121 120.511 120.400 -0.017 0.000 2.348 113 D HA 0.606 5.245 4.640 -0.000 0.000 0.249 113 D C 0.234 176.506 176.300 -0.047 0.000 1.110 113 D CA 0.327 54.311 54.000 -0.028 0.000 0.967 113 D CB 1.183 41.973 40.800 -0.018 0.000 1.139 113 D HN 0.383 nan 8.370 nan 0.000 0.466 114 T N 1.134 115.646 114.554 -0.070 0.000 2.756 114 T HA 0.544 4.894 4.350 -0.000 0.000 0.290 114 T C 0.127 174.785 174.700 -0.070 0.000 0.985 114 T CA -0.427 61.627 62.100 -0.077 0.000 0.955 114 T CB 0.192 68.996 68.868 -0.106 0.000 0.930 114 T HN 0.125 nan 8.240 nan 0.000 0.451 115 I N 4.091 124.625 120.570 -0.061 0.000 2.436 115 I HA 0.500 4.670 4.170 -0.000 0.000 0.289 115 I C -0.448 175.625 176.117 -0.073 0.000 1.010 115 I CA -0.723 60.540 61.300 -0.062 0.000 1.098 115 I CB 1.788 39.757 38.000 -0.051 0.000 1.266 115 I HN 0.457 nan 8.210 nan 0.000 0.434 116 I N 5.197 125.716 120.570 -0.085 0.000 2.382 116 I HA 0.377 4.547 4.170 -0.000 0.000 0.286 116 I C 1.009 177.040 176.117 -0.143 0.000 1.002 116 I CA -0.382 60.856 61.300 -0.104 0.000 1.135 116 I CB 1.620 39.566 38.000 -0.089 0.000 1.288 116 I HN 0.711 nan 8.210 nan 0.000 0.448 117 G N 6.128 114.822 108.800 -0.176 0.000 2.518 117 G HA2 0.047 4.007 3.960 -0.000 0.000 0.284 117 G HA3 0.047 4.007 3.960 -0.000 0.000 0.284 117 G C 0.003 174.680 174.900 -0.373 0.000 1.362 117 G CA -0.432 44.510 45.100 -0.263 0.000 1.065 117 G HN 0.655 nan 8.290 nan 0.000 0.561 118 N N -0.183 118.130 118.700 -0.644 0.000 2.492 118 N HA 0.255 4.994 4.740 -0.000 0.000 0.289 118 N C -0.506 174.548 175.510 -0.761 0.000 1.133 118 N CA -0.323 52.236 53.050 -0.818 0.000 0.961 118 N CB 1.486 39.046 38.487 -1.545 0.000 1.186 118 N HN 0.513 nan 8.380 nan 0.000 0.493 119 D N -0.031 120.137 120.400 -0.387 0.000 2.699 119 D HA -0.151 4.489 4.640 -0.000 0.000 0.239 119 D C -1.375 174.858 176.300 -0.111 0.000 1.136 119 D CA 0.509 54.442 54.000 -0.112 0.000 0.668 119 D CB -0.891 39.864 40.800 -0.074 0.000 1.060 119 D HN 0.185 nan 8.370 nan 0.000 0.429 120 V N 1.074 120.931 119.914 -0.095 0.000 2.398 120 V HA 0.508 4.628 4.120 -0.000 0.000 0.286 120 V C 0.152 176.300 176.094 0.089 0.000 1.026 120 V CA -0.848 61.420 62.300 -0.054 0.000 0.868 120 V CB 1.526 33.277 31.823 -0.119 0.000 0.982 120 V HN 0.319 nan 8.190 nan 0.000 0.443 121 W N 7.273 128.523 121.300 -0.083 0.000 2.329 121 W HA 0.722 5.382 4.660 0.001 0.000 0.312 121 W C -1.003 175.475 176.519 -0.068 0.000 1.054 121 W CA -1.788 55.521 57.345 -0.060 0.000 1.245 121 W CB 0.862 30.314 29.460 -0.015 0.000 1.255 121 W HN 0.422 nan 8.180 nan 0.000 0.436 122 I N 6.941 127.507 120.570 -0.007 0.000 2.362 122 I HA 0.405 4.575 4.170 -0.000 0.000 0.289 122 I C 1.246 177.223 176.117 -0.234 0.000 0.994 122 I CA -0.870 60.321 61.300 -0.182 0.000 1.158 122 I CB 1.074 39.029 38.000 -0.075 0.000 1.315 122 I HN 0.594 nan 8.210 nan 0.000 0.451 123 G N 5.033 113.596 108.800 -0.395 0.000 2.664 123 G HA2 0.107 4.066 3.960 -0.000 0.000 0.242 123 G HA3 0.107 4.066 3.960 -0.000 0.000 0.242 123 G C -0.074 174.773 174.900 -0.088 0.000 1.225 123 G CA -0.578 44.351 45.100 -0.284 0.000 0.849 123 G HN 0.764 nan 8.290 nan 0.000 0.581 124 K N -0.031 120.354 120.400 -0.025 0.000 2.380 124 K HA 0.064 4.383 4.320 -0.000 0.000 0.267 124 K C -0.306 176.299 176.600 0.007 0.000 0.990 124 K CA 0.292 56.588 56.287 0.016 0.000 0.946 124 K CB 0.443 32.961 32.500 0.029 0.000 0.937 124 K HN 0.446 nan 8.250 nan 0.000 0.491 125 D N -0.212 120.211 120.400 0.038 0.000 2.811 125 D HA -0.141 4.499 4.640 -0.000 0.000 0.231 125 D C -0.565 175.741 176.300 0.009 0.000 1.157 125 D CA 0.719 54.738 54.000 0.031 0.000 0.716 125 D CB -1.154 39.657 40.800 0.018 0.000 1.077 125 D HN 0.323 nan 8.370 nan 0.000 0.428 126 V N 0.647 120.564 119.914 0.006 0.000 2.583 126 V HA 0.233 4.353 4.120 -0.000 0.000 0.287 126 V C 0.868 176.958 176.094 -0.006 0.000 1.051 126 V CA -0.434 61.855 62.300 -0.018 0.000 1.010 126 V CB 2.006 33.805 31.823 -0.040 0.000 0.988 126 V HN -0.057 nan 8.190 nan 0.000 0.478 127 V N 6.564 126.467 119.914 -0.019 0.000 2.417 127 V HA 0.498 4.618 4.120 -0.000 0.000 0.291 127 V C -0.139 175.937 176.094 -0.030 0.000 1.024 127 V CA -0.400 61.887 62.300 -0.021 0.000 0.861 127 V CB 1.568 33.380 31.823 -0.019 0.000 0.985 127 V HN 0.622 nan 8.190 nan 0.000 0.436 128 I N 5.508 126.057 120.570 -0.035 0.000 2.406 128 I HA 0.446 4.616 4.170 -0.000 0.000 0.290 128 I C -0.087 176.003 176.117 -0.046 0.000 0.999 128 I CA -0.482 60.793 61.300 -0.042 0.000 1.124 128 I CB 1.769 39.742 38.000 -0.045 0.000 1.289 128 I HN 0.398 nan 8.210 nan 0.000 0.441 129 M N 6.065 125.640 119.600 -0.042 0.000 2.267 129 M HA 0.437 4.917 4.480 -0.000 0.000 0.303 129 M C -2.364 173.908 176.300 -0.047 0.000 1.164 129 M CA -2.258 53.019 55.300 -0.039 0.000 1.060 129 M CB -0.416 32.164 32.600 -0.034 0.000 1.455 129 M HN 0.116 nan 8.290 nan 0.000 0.483 130 P HA 0.114 nan 4.420 nan 0.000 0.267 130 P C 0.585 177.859 177.300 -0.044 0.000 1.200 130 P CA 0.652 63.722 63.100 -0.049 0.000 0.772 130 P CB 0.167 31.843 31.700 -0.040 0.000 0.855 131 G N 0.989 109.761 108.800 -0.048 0.000 2.321 131 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.287 131 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.287 131 G C 0.086 174.964 174.900 -0.038 0.000 1.018 131 G CA -0.119 44.958 45.100 -0.039 0.000 0.855 131 G HN 0.550 nan 8.290 nan 0.000 0.507 132 V N -0.035 119.852 119.914 -0.046 0.000 2.539 132 V HA 0.542 4.662 4.120 -0.000 0.000 0.292 132 V C 0.459 176.525 176.094 -0.047 0.000 1.045 132 V CA -0.443 61.831 62.300 -0.044 0.000 0.945 132 V CB 1.673 33.468 31.823 -0.047 0.000 0.993 132 V HN 0.332 nan 8.190 nan 0.000 0.464 133 K N 5.954 126.328 120.400 -0.043 0.000 2.274 133 K HA 0.618 4.938 4.320 -0.000 0.000 0.262 133 K C -1.200 175.368 176.600 -0.054 0.000 0.961 133 K CA -0.415 55.844 56.287 -0.047 0.000 0.833 133 K CB 2.053 34.531 32.500 -0.037 0.000 1.102 133 K HN 0.493 nan 8.250 nan 0.000 0.436 134 I N 2.608 123.137 120.570 -0.069 0.000 2.390 134 I HA 0.189 4.358 4.170 -0.000 0.000 0.283 134 I C 0.845 176.901 176.117 -0.102 0.000 1.016 134 I CA -0.601 60.649 61.300 -0.082 0.000 1.151 134 I CB 1.521 39.467 38.000 -0.090 0.000 1.293 134 I HN 0.692 nan 8.210 nan 0.000 0.458 135 G N 4.874 113.622 108.800 -0.088 0.000 2.750 135 G HA2 0.043 4.002 3.960 -0.000 0.000 0.250 135 G HA3 0.043 4.002 3.960 -0.000 0.000 0.250 135 G C -0.135 174.655 174.900 -0.182 0.000 1.230 135 G CA -0.469 44.573 45.100 -0.096 0.000 0.883 135 G HN 0.599 nan 8.290 nan 0.000 0.573 136 D N -0.564 119.699 120.400 -0.227 0.000 2.357 136 D HA 0.349 4.988 4.640 -0.000 0.000 0.242 136 D C 1.319 177.221 176.300 -0.664 0.000 1.153 136 D CA 0.920 54.657 54.000 -0.438 0.000 0.918 136 D CB 0.891 41.354 40.800 -0.563 0.000 1.181 136 D HN 0.882 nan 8.370 nan 0.000 0.435 137 G N -0.140 108.194 108.800 -0.778 0.000 2.168 137 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.263 137 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.263 137 G C 0.446 175.022 174.900 -0.540 0.000 0.977 137 G CA 0.443 44.914 45.100 -1.048 0.000 0.659 137 G HN 0.849 nan 8.290 nan 0.000 0.533 138 A N -0.441 122.179 122.820 -0.332 0.000 2.322 138 A HA 0.763 5.083 4.320 -0.000 0.000 0.269 138 A C 0.274 177.802 177.584 -0.093 0.000 1.094 138 A CA -0.048 51.885 52.037 -0.174 0.000 0.807 138 A CB 0.543 19.454 19.000 -0.149 0.000 1.047 138 A HN 0.789 nan 8.150 nan 0.000 0.487 139 I N 1.929 122.447 120.570 -0.088 0.000 2.418 139 I HA 0.312 4.482 4.170 -0.000 0.000 0.287 139 I C -0.970 175.017 176.117 -0.218 0.000 1.008 139 I CA -0.688 60.537 61.300 -0.126 0.000 1.104 139 I CB 2.047 40.003 38.000 -0.073 0.000 1.264 139 I HN 0.267 nan 8.210 nan 0.000 0.438 140 V N 5.839 125.574 119.914 -0.298 0.000 2.328 140 V HA 0.471 4.590 4.120 -0.000 0.000 0.278 140 V C 0.686 176.567 176.094 -0.356 0.000 1.021 140 V CA -0.695 61.449 62.300 -0.261 0.000 0.838 140 V CB 1.328 33.036 31.823 -0.191 0.000 0.999 140 V HN 0.851 nan 8.190 nan 0.000 0.447 141 A N 4.377 127.025 122.820 -0.286 0.000 2.520 141 A HA 0.610 4.930 4.320 -0.000 0.000 0.235 141 A C 0.996 178.448 177.584 -0.220 0.000 1.065 141 A CA 0.423 52.292 52.037 -0.279 0.000 0.764 141 A CB 0.158 19.049 19.000 -0.181 0.000 1.002 141 A HN 1.504 nan 8.150 nan 0.000 0.502 142 A N 1.929 124.627 122.820 -0.204 0.000 2.586 142 A HA 0.320 4.640 4.320 -0.000 0.000 0.231 142 A C 0.881 178.415 177.584 -0.084 0.000 1.055 142 A CA 0.749 52.711 52.037 -0.124 0.000 0.756 142 A CB -0.710 18.243 19.000 -0.080 0.000 0.988 142 A HN 1.521 nan 8.150 nan 0.000 0.509 143 N N -0.440 118.225 118.700 -0.058 0.000 2.725 143 N HA -0.145 4.595 4.740 -0.000 0.000 0.249 143 N C -0.174 175.307 175.510 -0.048 0.000 1.103 143 N CA 1.251 54.276 53.050 -0.041 0.000 0.707 143 N CB -1.286 37.182 38.487 -0.031 0.000 1.043 143 N HN 0.580 nan 8.380 nan 0.000 0.553 144 S N -0.546 115.116 115.700 -0.062 0.000 2.646 144 S HA 0.624 5.094 4.470 -0.000 0.000 0.276 144 S C 0.169 174.740 174.600 -0.049 0.000 1.222 144 S CA -0.607 57.556 58.200 -0.062 0.000 1.014 144 S CB 1.749 64.899 63.200 -0.084 0.000 0.991 144 S HN 0.068 nan 8.310 nan 0.000 0.533 145 V N 3.365 123.252 119.914 -0.044 0.000 2.340 145 V HA 0.258 4.378 4.120 -0.000 0.000 0.277 145 V C -0.599 175.471 176.094 -0.041 0.000 1.017 145 V CA -0.626 61.651 62.300 -0.038 0.000 0.820 145 V CB 1.354 33.158 31.823 -0.030 0.000 1.028 145 V HN 0.677 nan 8.190 nan 0.000 0.436 146 V N 6.332 126.219 119.914 -0.044 0.000 2.415 146 V HA 0.090 4.209 4.120 -0.000 0.000 0.267 146 V C 1.121 177.190 176.094 -0.040 0.000 1.042 146 V CA 0.389 62.661 62.300 -0.046 0.000 1.000 146 V CB 1.096 32.888 31.823 -0.053 0.000 1.015 146 V HN 0.776 nan 8.190 nan 0.000 0.478 147 V N 2.010 121.902 119.914 -0.037 0.000 3.621 147 V HA 0.366 4.485 4.120 -0.000 0.000 0.263 147 V C 0.483 176.558 176.094 -0.032 0.000 1.272 147 V CA 0.385 62.665 62.300 -0.033 0.000 1.080 147 V CB -0.612 31.193 31.823 -0.030 0.000 0.816 147 V HN 0.885 nan 8.190 nan 0.000 0.451 148 K N -0.645 119.735 120.400 -0.033 0.000 2.533 148 K HA 0.541 4.861 4.320 -0.000 0.000 0.272 148 K C -1.694 174.887 176.600 -0.033 0.000 0.985 148 K CA -0.944 55.325 56.287 -0.030 0.000 0.876 148 K CB 1.030 33.515 32.500 -0.025 0.000 1.452 148 K HN -0.079 nan 8.250 nan 0.000 0.439 149 D N 1.016 121.399 120.400 -0.029 0.000 2.478 149 D HA 0.070 4.710 4.640 -0.000 0.000 0.234 149 D C -0.179 176.102 176.300 -0.031 0.000 1.154 149 D CA 0.539 54.520 54.000 -0.031 0.000 0.874 149 D CB 0.352 41.138 40.800 -0.023 0.000 1.198 149 D HN 0.386 nan 8.370 nan 0.000 0.455 150 I N 1.050 121.597 120.570 -0.038 0.000 2.465 150 I HA 0.390 4.560 4.170 -0.000 0.000 0.291 150 I C 0.402 176.500 176.117 -0.032 0.000 1.014 150 I CA -1.092 60.184 61.300 -0.039 0.000 1.093 150 I CB 1.792 39.759 38.000 -0.055 0.000 1.267 150 I HN 0.321 nan 8.210 nan 0.000 0.431 151 A N 7.731 130.542 122.820 -0.015 0.000 2.406 151 A HA 0.498 4.817 4.320 -0.000 0.000 0.243 151 A C -2.414 175.175 177.584 0.010 0.000 1.082 151 A CA -0.927 51.114 52.037 0.007 0.000 0.786 151 A CB -0.537 18.478 19.000 0.024 0.000 1.029 151 A HN 0.416 nan 8.150 nan 0.000 0.495 152 P HA 0.170 nan 4.420 nan 0.000 0.269 152 P C -0.659 176.733 177.300 0.153 0.000 1.215 152 P CA 0.439 63.577 63.100 0.063 0.000 0.780 152 P CB -0.112 31.695 31.700 0.179 0.000 0.898 153 Y N -1.858 118.463 120.300 0.034 0.000 3.225 153 Y HA -0.227 4.322 4.550 -0.001 0.000 0.211 153 Y C 0.535 176.398 175.900 -0.062 0.000 1.223 153 Y CA 0.462 58.569 58.100 0.012 0.000 1.284 153 Y CB -1.603 36.911 38.460 0.090 0.000 1.367 153 Y HN 0.291 nan 8.280 nan 0.000 0.566 154 M N 0.196 119.796 119.600 0.000 0.000 2.644 154 M HA 0.483 4.962 4.480 -0.000 0.000 0.316 154 M C -0.457 175.807 176.300 -0.060 0.000 1.200 154 M CA -1.148 54.138 55.300 -0.024 0.000 0.944 154 M CB 1.759 34.348 32.600 -0.018 0.000 1.691 154 M HN 0.095 nan 8.290 nan 0.000 0.471 155 L N 2.061 123.247 121.223 -0.062 0.000 2.280 155 L HA 0.764 5.103 4.340 -0.000 0.000 0.287 155 L C -0.659 176.165 176.870 -0.076 0.000 1.023 155 L CA -0.195 54.599 54.840 -0.077 0.000 0.819 155 L CB 0.568 42.586 42.059 -0.067 0.000 1.212 155 L HN 0.825 nan 8.230 nan 0.000 0.420 156 A N 3.102 125.864 122.820 -0.096 0.000 2.386 156 A HA 1.038 5.357 4.320 -0.000 0.000 0.308 156 A C -0.214 177.310 177.584 -0.100 0.000 1.128 156 A CA 0.022 52.008 52.037 -0.085 0.000 0.789 156 A CB 1.616 20.568 19.000 -0.081 0.000 1.325 156 A HN 1.109 nan 8.150 nan 0.000 0.437 157 G N -1.807 106.944 108.800 -0.081 0.000 2.368 157 G HA2 0.760 4.720 3.960 -0.000 0.000 0.293 157 G HA3 0.760 4.720 3.960 -0.000 0.000 0.293 157 G C -0.072 174.791 174.900 -0.061 0.000 1.467 157 G CA 0.595 45.646 45.100 -0.082 0.000 0.804 157 G HN 2.672 nan 8.290 nan 0.000 0.535 158 G N -0.239 108.526 108.800 -0.058 0.000 2.655 158 G HA2 0.365 4.325 3.960 -0.000 0.000 0.680 158 G HA3 0.365 4.325 3.960 -0.000 0.000 0.680 158 G C -0.890 173.986 174.900 -0.041 0.000 1.302 158 G CA 0.152 45.226 45.100 -0.044 0.000 0.872 158 G HN 1.970 nan 8.290 nan 0.000 0.540 159 N N 1.178 119.858 118.700 -0.033 0.000 2.607 159 N HA 0.520 5.259 4.740 -0.000 0.000 0.271 159 N C -2.001 173.494 175.510 -0.026 0.000 1.142 159 N CA -1.071 51.961 53.050 -0.030 0.000 0.810 159 N CB 1.248 39.719 38.487 -0.027 0.000 1.306 159 N HN 0.701 nan 8.380 nan 0.000 0.536 160 P HA 0.301 nan 4.420 nan 0.000 0.271 160 P C -0.304 176.977 177.300 -0.033 0.000 1.216 160 P CA -0.456 62.627 63.100 -0.029 0.000 0.771 160 P CB 0.811 32.495 31.700 -0.026 0.000 0.864 161 A N 3.515 126.312 122.820 -0.039 0.000 2.520 161 A HA 0.219 4.538 4.320 -0.000 0.000 0.235 161 A C 0.353 177.913 177.584 -0.041 0.000 1.065 161 A CA 0.109 52.118 52.037 -0.046 0.000 0.764 161 A CB -0.257 18.709 19.000 -0.056 0.000 1.002 161 A HN 0.698 nan 8.150 nan 0.000 0.502 162 N N -0.020 118.654 118.700 -0.042 0.000 2.357 162 N HA 0.296 5.036 4.740 -0.000 0.000 0.284 162 N C -1.382 174.105 175.510 -0.039 0.000 1.236 162 N CA -0.581 52.448 53.050 -0.035 0.000 0.774 162 N CB 1.611 40.081 38.487 -0.029 0.000 1.534 162 N HN 0.699 nan 8.380 nan 0.000 0.478 163 E N 1.014 121.194 120.200 -0.032 0.000 2.166 163 E HA 0.188 4.538 4.350 -0.000 0.000 0.279 163 E C 0.808 177.391 176.600 -0.029 0.000 1.095 163 E CA 0.060 56.441 56.400 -0.032 0.000 0.888 163 E CB 0.776 30.463 29.700 -0.022 0.000 1.041 163 E HN 0.454 nan 8.360 nan 0.000 0.414 164 I N 3.506 124.055 120.570 -0.035 0.000 2.260 164 I HA -0.070 4.100 4.170 -0.000 0.000 0.237 164 I C 0.911 177.014 176.117 -0.024 0.000 1.075 164 I CA 0.875 62.156 61.300 -0.031 0.000 1.376 164 I CB 0.048 38.025 38.000 -0.038 0.000 1.107 164 I HN 0.400 nan 8.210 nan 0.000 0.420 165 K N 0.643 121.025 120.400 -0.028 0.000 2.551 165 K HA 0.345 4.665 4.320 -0.000 0.000 0.269 165 K C -1.236 175.345 176.600 -0.032 0.000 0.949 165 K CA -0.748 55.526 56.287 -0.023 0.000 0.849 165 K CB 1.775 34.263 32.500 -0.020 0.000 1.411 165 K HN -0.081 nan 8.250 nan 0.000 0.432 166 Q N 1.666 121.452 119.800 -0.023 0.000 2.327 166 Q HA 0.151 4.491 4.340 -0.000 0.000 0.254 166 Q C 0.739 176.684 176.000 -0.092 0.000 0.952 166 Q CA -0.041 55.745 55.803 -0.028 0.000 0.884 166 Q CB 1.123 29.866 28.738 0.008 0.000 1.224 166 Q HN 0.578 nan 8.270 nan 0.000 0.422 167 R N 2.015 122.396 120.500 -0.198 0.000 2.062 167 R HA -0.020 4.319 4.340 -0.000 0.000 0.231 167 R C 0.018 175.977 176.300 -0.568 0.000 1.136 167 R CA 1.201 56.990 56.100 -0.518 0.000 0.948 167 R CB 0.126 29.909 30.300 -0.861 0.000 0.845 167 R HN 0.435 nan 8.270 nan 0.000 0.430 168 F N 0.254 120.250 119.950 0.076 0.000 2.691 168 F HA 0.205 4.732 4.527 0.000 0.000 0.334 168 F C 0.023 175.830 175.800 0.013 0.000 1.107 168 F CA -1.768 56.250 58.000 0.029 0.000 0.991 168 F CB 0.341 39.337 39.000 -0.006 0.000 1.400 168 F HN -0.029 nan 8.300 nan 0.000 0.503 169 D N 0.640 121.172 120.400 0.219 0.000 2.390 169 D HA -0.081 4.558 4.640 -0.000 0.000 0.236 169 D C 0.599 176.957 176.300 0.096 0.000 1.189 169 D CA -0.110 53.958 54.000 0.114 0.000 0.887 169 D CB 0.861 41.706 40.800 0.075 0.000 1.198 169 D HN 0.450 nan 8.370 nan 0.000 0.444 170 Q N 1.031 120.870 119.800 0.065 0.000 2.135 170 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 170 Q C 2.073 178.095 176.000 0.038 0.000 0.981 170 Q CA 2.345 58.181 55.803 0.055 0.000 0.856 170 Q CB -0.934 27.830 28.738 0.044 0.000 0.902 170 Q HN 0.819 nan 8.270 nan 0.000 0.425 171 D N -0.700 119.716 120.400 0.027 0.000 2.078 171 D HA -0.144 4.495 4.640 -0.000 0.000 0.193 171 D C 1.935 178.226 176.300 -0.014 0.000 0.990 171 D CA 2.066 56.070 54.000 0.007 0.000 0.827 171 D CB -0.990 39.812 40.800 0.003 0.000 0.975 171 D HN 0.335 nan 8.370 nan 0.000 0.451 172 T N 0.156 114.695 114.554 -0.025 0.000 2.685 172 T HA -0.133 4.216 4.350 -0.000 0.000 0.268 172 T C 2.211 176.840 174.700 -0.118 0.000 1.034 172 T CA 1.320 63.364 62.100 -0.093 0.000 1.149 172 T CB -0.376 68.411 68.868 -0.134 0.000 0.860 172 T HN 0.489 nan 8.240 nan 0.000 0.449 173 I N 1.394 121.934 120.570 -0.050 0.000 2.142 173 I HA -0.188 3.982 4.170 -0.000 0.000 0.240 173 I C 2.381 178.466 176.117 -0.053 0.000 1.078 173 I CA 1.093 62.327 61.300 -0.109 0.000 1.343 173 I CB -0.390 37.628 38.000 0.030 0.000 1.046 173 I HN 0.174 nan 8.210 nan 0.000 0.405 174 N N 0.576 119.277 118.700 0.003 0.000 2.443 174 N HA -0.160 4.580 4.740 -0.000 0.000 0.184 174 N C 1.764 177.279 175.510 0.007 0.000 1.037 174 N CA 0.920 53.985 53.050 0.024 0.000 0.896 174 N CB -0.143 38.361 38.487 0.027 0.000 0.959 174 N HN 0.524 nan 8.380 nan 0.000 0.442 175 Q N 0.510 120.295 119.800 -0.024 0.000 2.033 175 Q HA 0.040 4.380 4.340 -0.000 0.000 0.196 175 Q C 2.328 178.308 176.000 -0.033 0.000 0.970 175 Q CA 0.655 56.442 55.803 -0.027 0.000 0.828 175 Q CB -0.328 28.383 28.738 -0.046 0.000 0.895 175 Q HN 0.361 nan 8.270 nan 0.000 0.440 176 L N 0.782 121.967 121.223 -0.062 0.000 2.081 176 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 176 L C 2.344 179.212 176.870 -0.004 0.000 1.080 176 L CA 0.954 55.771 54.840 -0.038 0.000 0.754 176 L CB -0.497 41.534 42.059 -0.046 0.000 0.893 176 L HN 0.173 nan 8.230 nan 0.000 0.433 177 L N -0.624 120.654 121.223 0.092 0.000 2.549 177 L HA -0.144 4.195 4.340 -0.000 0.000 0.229 177 L C 1.904 178.808 176.870 0.057 0.000 1.158 177 L CA 0.480 55.419 54.840 0.165 0.000 0.842 177 L CB -0.303 41.871 42.059 0.192 0.000 0.952 177 L HN 0.299 nan 8.230 nan 0.000 0.452 178 D N -0.138 120.261 120.400 -0.001 0.000 2.431 178 D HA 0.013 4.653 4.640 -0.000 0.000 0.235 178 D C 2.194 178.468 176.300 -0.044 0.000 0.980 178 D CA 0.537 54.534 54.000 -0.005 0.000 0.912 178 D CB 0.345 41.153 40.800 0.013 0.000 1.056 178 D HN 0.157 nan 8.370 nan 0.000 0.494 179 I N 0.876 121.403 120.570 -0.072 0.000 2.179 179 I HA -0.199 3.971 4.170 -0.000 0.000 0.242 179 I C 0.526 176.461 176.117 -0.303 0.000 1.088 179 I CA 0.900 62.168 61.300 -0.054 0.000 1.357 179 I CB -0.233 37.756 38.000 -0.018 0.000 1.051 179 I HN -0.024 nan 8.210 nan 0.000 0.409 180 K N 1.154 121.123 120.400 -0.719 0.000 3.419 180 K HA -0.203 4.116 4.320 -0.000 0.000 0.272 180 K C 0.637 176.232 176.600 -1.676 0.000 0.973 180 K CA 0.469 55.881 56.287 -1.459 0.000 0.749 180 K CB -1.482 30.584 32.500 -0.725 0.000 1.403 180 K HN 0.718 nan 8.250 nan 0.000 0.456 181 W N -0.059 120.204 121.300 -1.728 0.000 2.421 181 W HA -0.201 4.459 4.660 -0.001 0.000 0.270 181 W C 1.030 176.863 176.519 -1.144 0.000 1.233 181 W CA 1.175 57.272 57.345 -2.081 0.000 1.226 181 W CB -1.081 27.416 29.460 -1.605 0.000 1.121 181 W HN 0.560 nan 8.180 nan 0.000 0.579 182 W N 1.753 122.416 121.300 -1.060 0.000 2.525 182 W HA 0.034 4.693 4.660 -0.001 0.000 0.259 182 W C 1.323 177.791 176.519 -0.086 0.000 1.253 182 W CA 0.916 57.921 57.345 -0.567 0.000 1.262 182 W CB -1.721 27.331 29.460 -0.680 0.000 1.122 182 W HN -0.249 nan 8.180 nan 0.000 0.607 183 N N -0.463 118.150 118.700 -0.144 0.000 2.373 183 N HA -0.039 4.701 4.740 -0.000 0.000 0.181 183 N C 0.114 175.777 175.510 0.256 0.000 1.082 183 N CA 0.277 53.383 53.050 0.092 0.000 0.885 183 N CB -0.358 38.151 38.487 0.037 0.000 0.977 183 N HN 0.025 nan 8.380 nan 0.000 0.462 184 W N 2.492 123.866 121.300 0.125 0.000 2.170 184 W HA 0.276 4.936 4.660 0.000 0.000 0.336 184 W C -1.911 174.710 176.519 0.170 0.000 1.283 184 W CA -2.434 54.985 57.345 0.123 0.000 1.224 184 W CB -1.112 28.419 29.460 0.118 0.000 1.132 184 W HN -0.078 nan 8.180 nan 0.000 0.571 185 P HA 0.034 nan 4.420 nan 0.000 0.269 185 P C 1.078 178.555 177.300 0.295 0.000 1.209 185 P CA -0.046 63.212 63.100 0.263 0.000 0.776 185 P CB 0.773 32.574 31.700 0.167 0.000 0.876 186 I N 1.088 121.830 120.570 0.288 0.000 3.010 186 I HA -0.234 3.936 4.170 -0.000 0.000 0.271 186 I C 0.643 176.871 176.117 0.185 0.000 1.293 186 I CA 1.337 62.802 61.300 0.275 0.000 1.452 186 I CB -0.141 38.040 38.000 0.301 0.000 1.082 186 I HN 0.302 nan 8.210 nan 0.000 0.484 187 D N 0.738 121.229 120.400 0.152 0.000 2.144 187 D HA -0.188 4.452 4.640 -0.000 0.000 0.199 187 D C 2.021 178.370 176.300 0.083 0.000 0.984 187 D CA 1.528 55.586 54.000 0.098 0.000 0.834 187 D CB 0.045 40.888 40.800 0.071 0.000 0.955 187 D HN 0.388 nan 8.370 nan 0.000 0.465 188 I N -0.149 120.486 120.570 0.107 0.000 2.494 188 I HA -0.049 4.121 4.170 -0.000 0.000 0.250 188 I C 2.049 178.266 176.117 0.167 0.000 1.112 188 I CA 0.286 61.632 61.300 0.077 0.000 1.438 188 I CB 0.029 38.022 38.000 -0.012 0.000 1.111 188 I HN -0.036 nan 8.210 nan 0.000 0.431 189 I N 1.249 121.989 120.570 0.285 0.000 2.194 189 I HA -0.348 3.822 4.170 -0.000 0.000 0.246 189 I C 2.060 178.228 176.117 0.084 0.000 1.093 189 I CA 1.364 62.816 61.300 0.254 0.000 1.355 189 I CB -0.458 37.696 38.000 0.257 0.000 1.046 189 I HN 0.303 nan 8.210 nan 0.000 0.413 190 N N 0.811 119.558 118.700 0.077 0.000 2.417 190 N HA -0.185 4.555 4.740 -0.000 0.000 0.187 190 N C 1.125 176.638 175.510 0.006 0.000 1.027 190 N CA 1.096 54.163 53.050 0.029 0.000 0.891 190 N CB -0.119 38.396 38.487 0.046 0.000 0.956 190 N HN 0.518 nan 8.380 nan 0.000 0.442 191 E N -1.046 119.163 120.200 0.014 0.000 2.501 191 E HA 0.177 4.527 4.350 -0.000 0.000 0.201 191 E C -0.069 176.520 176.600 -0.018 0.000 1.016 191 E CA -0.010 56.385 56.400 -0.007 0.000 0.920 191 E CB 0.306 30.000 29.700 -0.011 0.000 1.023 191 E HN 0.425 nan 8.360 nan 0.000 0.474 192 N N 0.469 119.157 118.700 -0.019 0.000 2.232 192 N HA 0.189 4.929 4.740 -0.000 0.000 0.240 192 N C 1.358 176.787 175.510 -0.135 0.000 1.307 192 N CA 0.050 53.075 53.050 -0.043 0.000 0.859 192 N CB 0.860 39.372 38.487 0.041 0.000 1.260 192 N HN 0.039 nan 8.380 nan 0.000 0.501 193 I N 1.299 121.779 120.570 -0.151 0.000 2.194 193 I HA -0.285 3.885 4.170 -0.000 0.000 0.246 193 I C 1.740 177.728 176.117 -0.215 0.000 1.093 193 I CA 1.544 62.706 61.300 -0.231 0.000 1.355 193 I CB -0.045 37.853 38.000 -0.170 0.000 1.046 193 I HN -0.000 nan 8.210 nan 0.000 0.413 194 D N 0.812 121.126 120.400 -0.144 0.000 2.178 194 D HA -0.135 4.505 4.640 -0.000 0.000 0.202 194 D C 2.104 178.325 176.300 -0.132 0.000 0.974 194 D CA 1.146 55.074 54.000 -0.120 0.000 0.841 194 D CB -0.020 40.730 40.800 -0.083 0.000 0.953 194 D HN 0.353 nan 8.370 nan 0.000 0.478 195 K N -0.322 119.993 120.400 -0.141 0.000 2.365 195 K HA 0.128 4.447 4.320 -0.000 0.000 0.197 195 K C 1.960 178.435 176.600 -0.207 0.000 1.042 195 K CA 0.161 56.366 56.287 -0.136 0.000 0.987 195 K CB 0.571 33.016 32.500 -0.092 0.000 0.779 195 K HN 0.150 nan 8.250 nan 0.000 0.484 196 I N 0.723 121.102 120.570 -0.319 0.000 2.480 196 I HA -0.168 4.002 4.170 -0.000 0.000 0.251 196 I C 1.906 177.808 176.117 -0.358 0.000 1.124 196 I CA 0.745 61.731 61.300 -0.523 0.000 1.444 196 I CB 0.034 37.447 38.000 -0.978 0.000 1.098 196 I HN 0.043 nan 8.210 nan 0.000 0.428 197 L N 0.908 121.967 121.223 -0.273 0.000 2.191 197 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 197 L C 1.371 178.180 176.870 -0.102 0.000 1.103 197 L CA 1.162 55.903 54.840 -0.164 0.000 0.769 197 L CB -0.448 41.528 42.059 -0.139 0.000 0.908 197 L HN 0.456 nan 8.230 nan 0.000 0.438 198 D N -3.217 117.112 120.400 -0.118 0.000 2.501 198 D HA -0.024 4.615 4.640 -0.000 0.000 0.224 198 D C 0.467 176.691 176.300 -0.127 0.000 1.202 198 D CA -0.299 53.646 54.000 -0.091 0.000 0.829 198 D CB -0.148 40.607 40.800 -0.075 0.000 1.023 198 D HN -0.034 nan 8.370 nan 0.000 0.499 199 N N -0.247 118.353 118.700 -0.166 0.000 2.778 199 N HA -0.221 4.518 4.740 -0.000 0.000 0.249 199 N C 0.715 176.121 175.510 -0.173 0.000 1.069 199 N CA 1.237 54.156 53.050 -0.219 0.000 0.831 199 N CB -1.711 36.562 38.487 -0.356 0.000 1.142 199 N HN 0.429 nan 8.380 nan 0.000 0.573 200 S N -2.016 113.605 115.700 -0.131 0.000 2.603 200 S HA 0.110 4.580 4.470 -0.000 0.000 0.220 200 S C 1.866 176.419 174.600 -0.078 0.000 0.967 200 S CA 0.475 58.617 58.200 -0.097 0.000 0.920 200 S CB -0.038 63.116 63.200 -0.077 0.000 0.773 200 S HN 0.300 nan 8.310 nan 0.000 0.529 201 I N 3.159 123.676 120.570 -0.089 0.000 2.361 201 I HA -0.096 4.074 4.170 -0.000 0.000 0.251 201 I C 2.314 178.428 176.117 -0.004 0.000 1.133 201 I CA 1.032 62.310 61.300 -0.035 0.000 1.413 201 I CB -1.066 36.903 38.000 -0.052 0.000 1.073 201 I HN 0.667 nan 8.210 nan 0.000 0.424 202 I N 0.971 121.516 120.570 -0.041 0.000 2.091 202 I HA -0.299 3.871 4.170 -0.000 0.000 0.239 202 I C 2.632 178.738 176.117 -0.018 0.000 1.061 202 I CA 2.210 63.492 61.300 -0.030 0.000 1.317 202 I CB -2.219 35.739 38.000 -0.069 0.000 1.031 202 I HN 0.326 nan 8.210 nan 0.000 0.401 203 R N 1.152 121.632 120.500 -0.033 0.000 2.091 203 R HA -0.101 4.239 4.340 -0.000 0.000 0.238 203 R C 1.760 178.049 176.300 -0.017 0.000 1.136 203 R CA 1.230 57.314 56.100 -0.027 0.000 0.959 203 R CB -0.679 29.600 30.300 -0.034 0.000 0.856 203 R HN 0.476 nan 8.270 nan 0.000 0.437 204 E N 1.040 121.231 120.200 -0.015 0.000 2.520 204 E HA -0.035 4.315 4.350 -0.000 0.000 0.201 204 E C 0.585 177.183 176.600 -0.003 0.000 1.122 204 E CA 0.473 56.866 56.400 -0.012 0.000 0.896 204 E CB 0.193 29.886 29.700 -0.012 0.000 0.891 204 E HN 0.171 nan 8.360 nan 0.000 0.533 205 V N 0.281 120.199 119.914 0.008 0.000 2.991 205 V HA 0.265 4.385 4.120 -0.000 0.000 0.355 205 V C 0.762 176.857 176.094 0.002 0.000 1.384 205 V CA 0.404 62.711 62.300 0.013 0.000 1.171 205 V CB -0.947 30.912 31.823 0.061 0.000 1.190 205 V HN 0.299 nan 8.190 nan 0.000 0.540 206 I N 0.000 120.565 120.570 -0.008 0.000 2.984 206 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 206 I CA 0.000 61.294 61.300 -0.009 0.000 1.566 206 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494