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 3c92_1_O DATA FIRST_RESID 10 DATA SEQUENCE RAITVFSPDG RLFQVEYARE AVKKGSTALG MKFANGVLLI SDKKVRSRLI DATA SEQUENCE EQNSIEKIQL IDDYVAAVTS GLVADARVLV DFARISAQQE KVTYGSLVNI DATA SEQUENCE ENLVKRVADQ MQQYTQYGGV RPYGVSLIFA GIDQIGPRLF DCDPAGTINE DATA SEQUENCE YKATAIGSGK DAVVSFLERE YKENLPEKEA VTLGIKALKS SLEEGEELKA DATA SEQUENCE PEIASITVGN KYRIYDQEEV KKFL 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 10 R HA 0.000 nan 4.340 nan 0.000 0.208 10 R C 0.000 176.314 176.300 0.023 0.000 0.893 10 R CA 0.000 56.112 56.100 0.021 0.000 0.921 10 R CB 0.000 30.304 30.300 0.007 0.000 0.687 11 A N 0.151 122.990 122.820 0.032 0.000 3.089 11 A HA 0.491 4.810 4.320 -0.001 0.000 0.137 11 A C -0.401 177.200 177.584 0.029 0.000 1.386 11 A CA 0.844 52.900 52.037 0.030 0.000 1.843 11 A CB 0.096 19.118 19.000 0.036 0.000 1.765 11 A HN 0.284 nan 8.150 nan 0.000 0.779 12 I N -2.197 118.395 120.570 0.037 0.000 2.508 12 I HA 0.449 4.619 4.170 -0.001 0.000 0.317 12 I C -1.861 174.247 176.117 -0.015 0.000 2.274 12 I CA 0.724 62.029 61.300 0.010 0.000 0.988 12 I CB 0.720 38.714 38.000 -0.009 0.000 1.626 12 I HN 0.282 nan 8.210 nan 0.000 0.570 13 T N 3.103 117.625 114.554 -0.055 0.000 3.133 13 T HA 0.736 5.085 4.350 -0.001 0.000 0.368 13 T C -0.746 173.847 174.700 -0.180 0.000 1.190 13 T CA 0.020 62.048 62.100 -0.119 0.000 1.282 13 T CB 0.208 69.001 68.868 -0.126 0.000 1.042 13 T HN 1.140 nan 8.240 nan 0.000 0.536 14 V N -1.372 118.425 119.914 -0.195 0.000 3.202 14 V HA 0.799 4.918 4.120 -0.001 0.000 0.306 14 V C -1.376 174.576 176.094 -0.237 0.000 1.283 14 V CA -1.633 60.522 62.300 -0.242 0.000 1.065 14 V CB 1.249 33.030 31.823 -0.070 0.000 1.079 14 V HN 0.403 nan 8.190 nan 0.000 0.448 15 F N 2.255 122.187 119.950 -0.031 0.000 2.427 15 F HA 0.652 5.179 4.527 -0.001 0.000 0.352 15 F C 1.308 177.103 175.800 -0.009 0.000 1.100 15 F CA 0.230 58.202 58.000 -0.048 0.000 1.191 15 F CB 1.364 40.334 39.000 -0.050 0.000 1.128 15 F HN 0.799 nan 8.300 nan 0.000 0.533 16 S N 2.948 118.757 115.700 0.182 0.000 2.614 16 S HA 0.297 4.766 4.470 -0.001 0.000 0.265 16 S C -1.970 172.713 174.600 0.140 0.000 1.303 16 S CA -1.160 57.157 58.200 0.196 0.000 1.000 16 S CB 0.959 64.297 63.200 0.229 0.000 0.935 16 S HN 0.395 nan 8.310 nan 0.000 0.551 17 P HA -0.059 nan 4.420 nan 0.000 0.226 17 P C 0.380 177.707 177.300 0.045 0.000 1.146 17 P CA 1.051 64.198 63.100 0.077 0.000 0.773 17 P CB -0.112 31.635 31.700 0.080 0.000 0.772 18 D N -2.900 117.529 120.400 0.049 0.000 2.395 18 D HA 0.151 4.790 4.640 -0.001 0.000 0.213 18 D C 0.897 177.176 176.300 -0.034 0.000 1.110 18 D CA 0.083 54.089 54.000 0.010 0.000 0.835 18 D CB -0.219 40.601 40.800 0.032 0.000 0.965 18 D HN 0.096 nan 8.370 nan 0.000 0.505 19 G N 1.371 110.152 108.800 -0.033 0.000 2.248 19 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.263 19 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.263 19 G C -0.218 174.688 174.900 0.009 0.000 1.082 19 G CA -0.406 44.661 45.100 -0.056 0.000 0.863 19 G HN 0.384 nan 8.290 nan 0.000 0.495 20 R N -1.056 119.421 120.500 -0.038 0.000 2.673 20 R HA 0.553 4.892 4.340 -0.001 0.000 0.281 20 R C -0.471 175.635 176.300 -0.323 0.000 0.991 20 R CA -1.157 54.808 56.100 -0.226 0.000 0.896 20 R CB 1.246 31.229 30.300 -0.528 0.000 1.201 20 R HN 0.045 nan 8.270 nan 0.000 0.457 21 L N 4.081 125.129 121.223 -0.292 0.000 2.358 21 L HA 0.196 4.535 4.340 -0.001 0.000 0.274 21 L C 0.735 177.392 176.870 -0.354 0.000 1.136 21 L CA 0.102 54.757 54.840 -0.307 0.000 0.970 21 L CB -0.719 41.184 42.059 -0.260 0.000 1.314 21 L HN 0.721 nan 8.230 nan 0.000 0.427 22 F N 0.402 120.194 119.950 -0.263 0.000 2.154 22 F HA -0.256 4.270 4.527 -0.001 0.000 0.301 22 F C 2.346 177.675 175.800 -0.785 0.000 1.087 22 F CA 1.360 59.042 58.000 -0.530 0.000 1.274 22 F CB -0.150 38.538 39.000 -0.520 0.000 1.009 22 F HN 0.512 nan 8.300 nan 0.000 0.485 23 Q N -0.091 119.531 119.800 -0.296 0.000 2.096 23 Q HA -0.173 4.166 4.340 -0.001 0.000 0.204 23 Q C 2.684 178.616 176.000 -0.114 0.000 0.982 23 Q CA 1.408 57.101 55.803 -0.184 0.000 0.850 23 Q CB -1.106 27.594 28.738 -0.063 0.000 0.901 23 Q HN 0.361 nan 8.270 nan 0.000 0.422 24 V N 1.299 121.141 119.914 -0.120 0.000 2.515 24 V HA -0.207 3.913 4.120 -0.001 0.000 0.250 24 V C 1.989 178.064 176.094 -0.033 0.000 1.058 24 V CA 1.538 63.804 62.300 -0.057 0.000 1.064 24 V CB -0.117 31.668 31.823 -0.064 0.000 0.675 24 V HN 0.315 nan 8.190 nan 0.000 0.461 25 E N -0.344 119.802 120.200 -0.090 0.000 2.015 25 E HA -0.195 4.155 4.350 -0.001 0.000 0.191 25 E C 2.174 178.870 176.600 0.161 0.000 0.991 25 E CA 1.542 57.944 56.400 0.003 0.000 0.802 25 E CB -0.667 29.027 29.700 -0.010 0.000 0.759 25 E HN 0.671 nan 8.360 nan 0.000 0.447 26 Y N 1.124 121.481 120.300 0.095 0.000 2.193 26 Y HA -0.175 4.374 4.550 -0.001 0.000 0.285 26 Y C 2.471 178.397 175.900 0.043 0.000 1.166 26 Y CA 0.489 58.630 58.100 0.068 0.000 1.181 26 Y CB -1.445 37.053 38.460 0.064 0.000 0.976 26 Y HN 0.036 nan 8.280 nan 0.000 0.520 27 A N 0.496 123.431 122.820 0.192 0.000 1.858 27 A HA -0.229 4.090 4.320 -0.001 0.000 0.216 27 A C 2.394 180.033 177.584 0.092 0.000 1.190 27 A CA 1.787 53.891 52.037 0.111 0.000 0.617 27 A CB -0.714 18.329 19.000 0.071 0.000 0.827 27 A HN 0.416 nan 8.150 nan 0.000 0.443 28 R N -0.404 120.148 120.500 0.085 0.000 2.133 28 R HA -0.175 4.164 4.340 -0.001 0.000 0.247 28 R C 2.060 178.402 176.300 0.070 0.000 1.151 28 R CA 1.482 57.623 56.100 0.068 0.000 0.971 28 R CB -0.414 29.924 30.300 0.063 0.000 0.866 28 R HN 0.504 nan 8.270 nan 0.000 0.447 29 E N 0.734 120.992 120.200 0.097 0.000 2.049 29 E HA -0.216 4.134 4.350 -0.001 0.000 0.198 29 E C 2.115 178.745 176.600 0.050 0.000 1.007 29 E CA 1.632 58.078 56.400 0.077 0.000 0.809 29 E CB -0.466 29.289 29.700 0.091 0.000 0.749 29 E HN 0.395 nan 8.360 nan 0.000 0.450 30 A N 1.227 124.078 122.820 0.053 0.000 1.948 30 A HA -0.207 4.112 4.320 -0.001 0.000 0.220 30 A C 2.559 180.157 177.584 0.024 0.000 1.177 30 A CA 2.424 54.481 52.037 0.034 0.000 0.636 30 A CB -0.940 18.082 19.000 0.038 0.000 0.815 30 A HN 0.248 nan 8.150 nan 0.000 0.449 31 V N -2.027 117.903 119.914 0.027 0.000 2.548 31 V HA -0.177 3.943 4.120 -0.001 0.000 0.249 31 V C 1.965 178.064 176.094 0.007 0.000 1.055 31 V CA 2.321 64.630 62.300 0.014 0.000 1.065 31 V CB -0.776 31.055 31.823 0.013 0.000 0.681 31 V HN 0.516 nan 8.190 nan 0.000 0.462 32 K N 0.787 121.196 120.400 0.015 0.000 2.103 32 K HA -0.105 4.214 4.320 -0.001 0.000 0.207 32 K C 1.983 178.586 176.600 0.005 0.000 1.048 32 K CA 1.905 58.199 56.287 0.011 0.000 0.930 32 K CB -0.268 32.244 32.500 0.020 0.000 0.716 32 K HN 0.507 nan 8.250 nan 0.000 0.444 33 K N 0.753 121.157 120.400 0.007 0.000 2.569 33 K HA 0.029 4.348 4.320 -0.001 0.000 0.193 33 K C 0.756 177.354 176.600 -0.003 0.000 1.026 33 K CA -0.024 56.264 56.287 0.002 0.000 1.093 33 K CB 0.364 32.866 32.500 0.004 0.000 0.849 33 K HN 0.129 nan 8.250 nan 0.000 0.509 34 G N 0.257 109.053 108.800 -0.006 0.000 2.502 34 G HA2 0.146 4.106 3.960 -0.001 0.000 0.305 34 G HA3 0.146 4.106 3.960 -0.001 0.000 0.305 34 G C -0.448 174.441 174.900 -0.019 0.000 1.190 34 G CA -0.586 44.506 45.100 -0.013 0.000 0.933 34 G HN 0.084 nan 8.290 nan 0.000 0.503 35 S N -1.543 114.142 115.700 -0.024 0.000 2.587 35 S HA 0.325 4.795 4.470 -0.001 0.000 0.260 35 S C 0.634 175.212 174.600 -0.036 0.000 1.353 35 S CA 0.214 58.397 58.200 -0.028 0.000 0.995 35 S CB 0.655 63.837 63.200 -0.031 0.000 0.912 35 S HN 0.740 nan 8.310 nan 0.000 0.568 36 T N 1.120 115.651 114.554 -0.039 0.000 2.829 36 T HA 0.696 5.045 4.350 -0.001 0.000 0.282 36 T C -0.639 174.024 174.700 -0.062 0.000 0.990 36 T CA -0.011 62.061 62.100 -0.048 0.000 1.028 36 T CB 0.601 69.445 68.868 -0.040 0.000 0.951 36 T HN 0.949 nan 8.240 nan 0.000 0.460 37 A N 3.895 126.669 122.820 -0.077 0.000 2.606 37 A HA 0.872 5.192 4.320 -0.001 0.000 0.293 37 A C -1.330 176.189 177.584 -0.109 0.000 1.082 37 A CA -0.892 51.090 52.037 -0.092 0.000 0.685 37 A CB 1.195 20.138 19.000 -0.096 0.000 1.284 37 A HN 1.284 nan 8.150 nan 0.000 0.408 38 L N -1.919 119.235 121.223 -0.115 0.000 2.801 38 L HA 1.071 5.410 4.340 -0.001 0.000 0.264 38 L C -0.177 176.624 176.870 -0.115 0.000 1.086 38 L CA -0.348 54.415 54.840 -0.129 0.000 0.920 38 L CB 1.548 43.530 42.059 -0.129 0.000 1.529 38 L HN 1.643 nan 8.230 nan 0.000 0.399 39 G N 0.254 108.984 108.800 -0.116 0.000 2.623 39 G HA2 0.723 4.683 3.960 -0.001 0.000 0.290 39 G HA3 0.723 4.683 3.960 -0.001 0.000 0.290 39 G C -1.558 173.298 174.900 -0.075 0.000 1.437 39 G CA -0.354 44.701 45.100 -0.075 0.000 0.798 39 G HN 1.181 nan 8.290 nan 0.000 0.488 40 M N -0.914 118.678 119.600 -0.014 0.000 2.605 40 M HA 0.579 5.058 4.480 -0.001 0.000 0.281 40 M C -1.619 174.716 176.300 0.058 0.000 1.166 40 M CA -1.076 54.223 55.300 -0.002 0.000 0.875 40 M CB 1.890 34.529 32.600 0.066 0.000 1.732 40 M HN 0.333 nan 8.290 nan 0.000 0.504 41 K N 1.430 121.849 120.400 0.031 0.000 2.154 41 K HA 0.731 5.050 4.320 -0.001 0.000 0.264 41 K C -1.054 175.637 176.600 0.151 0.000 1.008 41 K CA -0.231 56.034 56.287 -0.038 0.000 0.937 41 K CB 0.860 33.340 32.500 -0.035 0.000 1.002 41 K HN 0.571 nan 8.250 nan 0.000 0.469 42 F N -1.173 118.825 119.950 0.081 0.000 3.205 42 F HA 0.607 5.133 4.527 -0.001 0.000 0.336 42 F C 1.161 176.982 175.800 0.034 0.000 1.255 42 F CA -0.725 57.314 58.000 0.066 0.000 0.998 42 F CB -0.337 38.688 39.000 0.043 0.000 1.531 42 F HN 0.493 nan 8.300 nan 0.000 0.521 43 A N 0.783 123.995 122.820 0.653 0.000 1.906 43 A HA -0.344 3.975 4.320 -0.001 0.000 0.236 43 A C 1.163 178.850 177.584 0.173 0.000 1.793 43 A CA 2.853 55.114 52.037 0.372 0.000 0.813 43 A CB -1.632 17.602 19.000 0.390 0.000 0.841 43 A HN 0.846 nan 8.150 nan 0.000 0.491 44 N N -1.816 116.972 118.700 0.146 0.000 2.547 44 N HA 0.428 5.167 4.740 -0.001 0.000 0.285 44 N C -0.149 175.264 175.510 -0.162 0.000 1.600 44 N CA 0.284 53.328 53.050 -0.010 0.000 0.872 44 N CB 0.693 39.209 38.487 0.049 0.000 1.412 44 N HN 0.753 nan 8.380 nan 0.000 0.489 45 G N -0.274 108.190 108.800 -0.560 0.000 2.578 45 G HA2 0.515 4.474 3.960 -0.001 0.000 0.302 45 G HA3 0.515 4.474 3.960 -0.001 0.000 0.302 45 G C -2.045 172.164 174.900 -1.151 0.000 1.243 45 G CA -0.267 44.396 45.100 -0.729 0.000 0.843 45 G HN 0.083 nan 8.290 nan 0.000 0.486 46 V N -0.182 119.196 119.914 -0.893 0.000 3.120 46 V HA 0.830 4.949 4.120 -0.001 0.000 0.303 46 V C -1.522 174.503 176.094 -0.115 0.000 1.238 46 V CA -0.429 61.557 62.300 -0.524 0.000 1.008 46 V CB 1.876 33.559 31.823 -0.232 0.000 1.064 46 V HN 1.483 nan 8.190 nan 0.000 0.434 47 L N 3.658 124.953 121.223 0.119 0.000 2.350 47 L HA 0.939 5.278 4.340 -0.001 0.000 0.260 47 L C -1.938 174.979 176.870 0.079 0.000 1.015 47 L CA -0.797 54.153 54.840 0.183 0.000 0.821 47 L CB 2.137 44.331 42.059 0.225 0.000 1.370 47 L HN 0.627 nan 8.230 nan 0.000 0.416 48 L N 2.759 124.008 121.223 0.045 0.000 2.381 48 L HA 0.777 5.116 4.340 -0.001 0.000 0.268 48 L C -1.127 175.687 176.870 -0.093 0.000 0.997 48 L CA -0.354 54.474 54.840 -0.020 0.000 0.818 48 L CB 1.970 44.026 42.059 -0.004 0.000 1.310 48 L HN 0.745 nan 8.230 nan 0.000 0.416 49 I N 1.984 122.488 120.570 -0.109 0.000 2.649 49 I HA 0.655 4.824 4.170 -0.001 0.000 0.289 49 I C -1.402 174.649 176.117 -0.110 0.000 1.222 49 I CA 0.160 61.380 61.300 -0.134 0.000 1.046 49 I CB 2.109 40.010 38.000 -0.165 0.000 1.272 49 I HN 0.478 nan 8.210 nan 0.000 0.425 50 S N 4.721 120.362 115.700 -0.098 0.000 2.542 50 S HA 0.564 5.034 4.470 -0.001 0.000 0.293 50 S C -1.326 173.234 174.600 -0.067 0.000 1.089 50 S CA -0.600 57.551 58.200 -0.081 0.000 0.961 50 S CB 1.216 64.370 63.200 -0.076 0.000 1.062 50 S HN 0.697 nan 8.310 nan 0.000 0.483 51 D N 2.554 122.920 120.400 -0.057 0.000 2.336 51 D HA 0.159 4.799 4.640 -0.001 0.000 0.249 51 D C -0.374 175.906 176.300 -0.034 0.000 1.213 51 D CA 0.058 54.033 54.000 -0.042 0.000 0.870 51 D CB 0.518 41.296 40.800 -0.037 0.000 1.076 51 D HN 0.455 nan 8.370 nan 0.000 0.483 52 K N 4.092 124.475 120.400 -0.028 0.000 2.184 52 K HA 0.134 4.453 4.320 -0.001 0.000 0.259 52 K C -0.277 176.315 176.600 -0.014 0.000 1.119 52 K CA -0.468 55.806 56.287 -0.021 0.000 0.991 52 K CB 0.112 32.601 32.500 -0.017 0.000 1.522 52 K HN 0.239 nan 8.250 nan 0.000 0.405 53 K N 2.682 123.074 120.400 -0.014 0.000 2.284 53 K HA 0.141 4.461 4.320 -0.001 0.000 0.287 53 K C -0.527 176.069 176.600 -0.007 0.000 1.081 53 K CA -0.371 55.910 56.287 -0.009 0.000 0.910 53 K CB 1.646 34.140 32.500 -0.010 0.000 1.088 53 K HN 0.195 nan 8.250 nan 0.000 0.478 54 V N 3.223 123.134 119.914 -0.004 0.000 2.850 54 V HA 0.388 4.507 4.120 -0.001 0.000 0.315 54 V C 0.389 176.482 176.094 -0.002 0.000 1.064 54 V CA -0.318 61.980 62.300 -0.003 0.000 0.979 54 V CB 1.762 33.584 31.823 -0.001 0.000 1.039 54 V HN 0.798 nan 8.190 nan 0.000 0.452 55 R N 2.478 122.978 120.500 -0.001 0.000 1.747 55 R HA 0.428 4.768 4.340 -0.001 0.000 0.136 55 R C 1.025 177.325 176.300 0.000 0.000 2.116 55 R CA 1.008 57.107 56.100 -0.001 0.000 1.739 55 R CB -0.580 29.719 30.300 -0.001 0.000 1.333 55 R HN 0.737 nan 8.270 nan 0.000 0.480 56 S N 0.223 115.923 115.700 0.000 0.000 2.576 56 S HA 0.039 4.508 4.470 -0.001 0.000 0.272 56 S C 0.850 175.451 174.600 0.001 0.000 1.352 56 S CA -0.103 58.097 58.200 0.001 0.000 1.021 56 S CB 0.464 63.664 63.200 0.000 0.000 0.887 56 S HN 0.391 nan 8.310 nan 0.000 0.542 57 R N 1.860 122.361 120.500 0.002 0.000 2.193 57 R HA 0.049 4.388 4.340 -0.001 0.000 0.213 57 R C 1.319 177.621 176.300 0.002 0.000 1.055 57 R CA 0.546 56.647 56.100 0.002 0.000 0.995 57 R CB -0.328 29.973 30.300 0.002 0.000 0.893 57 R HN 0.444 nan 8.270 nan 0.000 0.459 58 L N 0.769 121.993 121.223 0.002 0.000 2.551 58 L HA 0.033 4.372 4.340 -0.001 0.000 0.228 58 L C 0.689 177.560 176.870 0.001 0.000 1.153 58 L CA 0.785 55.626 54.840 0.001 0.000 0.851 58 L CB -0.309 41.751 42.059 0.001 0.000 0.959 58 L HN 0.070 nan 8.230 nan 0.000 0.451 59 I N -0.002 120.569 120.570 0.001 0.000 2.581 59 I HA 0.035 4.204 4.170 -0.001 0.000 0.288 59 I C 1.161 177.279 176.117 0.001 0.000 1.047 59 I CA -0.090 61.211 61.300 0.001 0.000 1.374 59 I CB 0.669 38.669 38.000 -0.000 0.000 1.423 59 I HN 0.074 nan 8.210 nan 0.000 0.549 60 E N 5.049 125.250 120.200 0.001 0.000 2.545 60 E HA 0.005 4.354 4.350 -0.001 0.000 0.271 60 E C 0.810 177.411 176.600 0.002 0.000 1.508 60 E CA -0.166 56.235 56.400 0.002 0.000 1.774 60 E CB -0.152 29.549 29.700 0.002 0.000 1.460 60 E HN 0.585 nan 8.360 nan 0.000 0.449 61 Q N -0.129 119.673 119.800 0.002 0.000 2.375 61 Q HA -0.433 3.906 4.340 -0.001 0.000 0.443 61 Q C 1.258 177.259 176.000 0.002 0.000 0.608 61 Q CA 2.039 57.843 55.803 0.003 0.000 0.954 61 Q CB -1.353 27.388 28.738 0.005 0.000 2.600 61 Q HN 0.371 nan 8.270 nan 0.000 0.974 62 N N 0.673 119.375 118.700 0.004 0.000 2.144 62 N HA -0.250 4.490 4.740 -0.001 0.000 0.195 62 N C 1.300 176.809 175.510 -0.001 0.000 1.006 62 N CA 2.433 55.485 53.050 0.003 0.000 0.880 62 N CB -0.452 38.039 38.487 0.007 0.000 1.018 62 N HN 0.539 nan 8.380 nan 0.000 0.443 63 S N 0.663 116.363 115.700 -0.000 0.000 2.423 63 S HA -0.132 4.337 4.470 -0.001 0.000 0.238 63 S C 1.411 176.008 174.600 -0.005 0.000 1.028 63 S CA 0.703 58.902 58.200 -0.002 0.000 1.000 63 S CB -0.303 62.897 63.200 -0.000 0.000 0.797 63 S HN 0.525 nan 8.310 nan 0.000 0.487 64 I N 2.671 123.237 120.570 -0.006 0.000 2.571 64 I HA 0.062 4.231 4.170 -0.001 0.000 0.282 64 I C -0.456 175.652 176.117 -0.015 0.000 1.085 64 I CA -0.230 61.064 61.300 -0.010 0.000 1.677 64 I CB -0.206 37.789 38.000 -0.009 0.000 1.460 64 I HN -0.019 nan 8.210 nan 0.000 0.693 65 E N 3.835 124.025 120.200 -0.017 0.000 2.299 65 E HA 0.029 4.378 4.350 -0.001 0.000 0.272 65 E C 0.415 176.994 176.600 -0.035 0.000 1.043 65 E CA 0.159 56.544 56.400 -0.025 0.000 0.895 65 E CB 1.148 30.834 29.700 -0.025 0.000 1.011 65 E HN 0.553 nan 8.360 nan 0.000 0.432 66 K N 2.073 122.447 120.400 -0.043 0.000 2.242 66 K HA 0.218 4.538 4.320 -0.001 0.000 0.200 66 K C 0.778 177.334 176.600 -0.073 0.000 1.050 66 K CA 0.335 56.590 56.287 -0.054 0.000 0.981 66 K CB 0.486 32.954 32.500 -0.053 0.000 0.795 66 K HN 0.386 nan 8.250 nan 0.000 0.477 67 I N 2.621 123.143 120.570 -0.079 0.000 2.312 67 I HA 0.059 4.228 4.170 -0.001 0.000 0.291 67 I C -0.378 175.674 176.117 -0.107 0.000 1.031 67 I CA -0.121 61.115 61.300 -0.106 0.000 1.293 67 I CB 1.023 38.956 38.000 -0.112 0.000 1.403 67 I HN 0.118 nan 8.210 nan 0.000 0.484 68 Q N 5.975 125.708 119.800 -0.112 0.000 2.345 68 Q HA 0.577 4.916 4.340 -0.001 0.000 0.268 68 Q C -0.997 174.935 176.000 -0.113 0.000 1.054 68 Q CA -0.887 54.862 55.803 -0.091 0.000 0.835 68 Q CB 3.153 31.858 28.738 -0.055 0.000 1.339 68 Q HN 0.547 nan 8.270 nan 0.000 0.447 69 L N 2.678 123.842 121.223 -0.098 0.000 2.350 69 L HA 0.276 4.616 4.340 -0.001 0.000 0.275 69 L C 0.731 177.591 176.870 -0.018 0.000 1.099 69 L CA 0.075 54.858 54.840 -0.095 0.000 0.808 69 L CB 0.745 42.757 42.059 -0.080 0.000 1.149 69 L HN 0.704 nan 8.230 nan 0.000 0.442 70 I N 0.558 121.139 120.570 0.020 0.000 3.339 70 I HA 0.124 4.293 4.170 -0.001 0.000 0.285 70 I C -0.131 176.018 176.117 0.054 0.000 1.201 70 I CA 0.347 61.679 61.300 0.052 0.000 1.434 70 I CB 0.475 38.532 38.000 0.096 0.000 1.152 70 I HN 0.692 nan 8.210 nan 0.000 0.443 71 D N -1.279 119.171 120.400 0.083 0.000 2.728 71 D HA -0.003 4.637 4.640 -0.001 0.000 0.249 71 D C -0.247 176.164 176.300 0.186 0.000 1.225 71 D CA -0.472 53.601 54.000 0.120 0.000 0.748 71 D CB 0.710 41.584 40.800 0.123 0.000 1.326 71 D HN -0.170 nan 8.370 nan 0.000 0.426 72 D N 0.341 120.871 120.400 0.216 0.000 2.332 72 D HA -0.185 4.454 4.640 -0.001 0.000 0.209 72 D C 0.453 176.843 176.300 0.151 0.000 0.988 72 D CA 1.480 55.587 54.000 0.179 0.000 0.912 72 D CB -0.001 40.891 40.800 0.153 0.000 0.899 72 D HN 0.432 nan 8.370 nan 0.000 0.477 73 Y N -1.045 119.363 120.300 0.181 0.000 2.500 73 Y HA 0.336 4.885 4.550 -0.001 0.000 0.246 73 Y C 0.271 176.344 175.900 0.287 0.000 1.146 73 Y CA -0.440 57.776 58.100 0.193 0.000 1.230 73 Y CB 1.140 39.649 38.460 0.083 0.000 1.214 73 Y HN -0.267 nan 8.280 nan 0.000 0.526 74 V N 0.307 120.491 119.914 0.450 0.000 2.711 74 V HA 0.904 5.023 4.120 -0.001 0.000 0.304 74 V C -1.371 174.835 176.094 0.187 0.000 1.097 74 V CA -0.609 61.921 62.300 0.383 0.000 0.906 74 V CB 1.191 33.165 31.823 0.253 0.000 1.015 74 V HN 0.078 nan 8.190 nan 0.000 0.427 75 A N 5.053 127.928 122.820 0.091 0.000 2.435 75 A HA 1.111 5.430 4.320 -0.001 0.000 0.296 75 A C -0.349 177.234 177.584 -0.002 0.000 1.147 75 A CA -0.208 51.734 52.037 -0.159 0.000 0.775 75 A CB 2.086 20.676 19.000 -0.684 0.000 1.340 75 A HN 2.377 nan 8.150 nan 0.000 0.427 76 A N -0.637 122.134 122.820 -0.082 0.000 2.572 76 A HA 0.745 5.065 4.320 -0.001 0.000 0.295 76 A C -1.491 175.973 177.584 -0.201 0.000 1.072 76 A CA -0.329 51.600 52.037 -0.180 0.000 0.691 76 A CB 1.365 20.171 19.000 -0.323 0.000 1.291 76 A HN 2.119 nan 8.150 nan 0.000 0.404 77 V N 0.468 120.239 119.914 -0.239 0.000 2.789 77 V HA 0.859 4.979 4.120 -0.001 0.000 0.311 77 V C -0.294 175.676 176.094 -0.207 0.000 1.073 77 V CA 0.257 62.448 62.300 -0.182 0.000 0.921 77 V CB 2.102 33.840 31.823 -0.142 0.000 1.009 77 V HN 1.317 nan 8.190 nan 0.000 0.426 78 T N 3.541 118.003 114.554 -0.152 0.000 2.930 78 T HA 0.721 5.070 4.350 -0.001 0.000 0.290 78 T C -1.110 173.536 174.700 -0.090 0.000 1.052 78 T CA -0.180 61.839 62.100 -0.134 0.000 1.017 78 T CB 1.716 70.514 68.868 -0.116 0.000 1.137 78 T HN 1.034 nan 8.240 nan 0.000 0.511 79 S N 0.762 116.419 115.700 -0.072 0.000 2.603 79 S HA 0.759 5.228 4.470 -0.001 0.000 0.274 79 S C -0.226 174.358 174.600 -0.027 0.000 1.168 79 S CA 0.544 58.715 58.200 -0.048 0.000 0.963 79 S CB 0.630 63.799 63.200 -0.052 0.000 1.078 79 S HN 1.547 nan 8.310 nan 0.000 0.477 80 G N 3.100 111.891 108.800 -0.015 0.000 2.260 80 G HA2 0.081 4.041 3.960 -0.001 0.000 0.250 80 G HA3 0.081 4.041 3.960 -0.001 0.000 0.250 80 G C -1.752 173.151 174.900 0.005 0.000 1.340 80 G CA -0.938 44.162 45.100 0.001 0.000 1.056 80 G HN 0.750 nan 8.290 nan 0.000 0.471 81 L N 2.136 123.368 121.223 0.015 0.000 2.597 81 L HA 0.099 4.439 4.340 -0.001 0.000 0.271 81 L C 2.432 179.311 176.870 0.015 0.000 1.157 81 L CA 0.949 55.798 54.840 0.015 0.000 0.928 81 L CB 0.210 42.281 42.059 0.021 0.000 1.216 81 L HN 0.810 nan 8.230 nan 0.000 0.481 82 V N 6.009 125.927 119.914 0.007 0.000 2.250 82 V HA -0.373 3.746 4.120 -0.001 0.000 0.250 82 V C 2.340 178.442 176.094 0.014 0.000 1.060 82 V CA 2.457 64.760 62.300 0.004 0.000 1.030 82 V CB -0.131 31.693 31.823 0.000 0.000 0.643 82 V HN 0.968 nan 8.190 nan 0.000 0.445 83 A N -0.381 122.450 122.820 0.018 0.000 1.859 83 A HA -0.319 4.000 4.320 -0.001 0.000 0.217 83 A C 1.926 179.538 177.584 0.046 0.000 1.198 83 A CA 2.490 54.543 52.037 0.027 0.000 0.629 83 A CB -1.246 17.767 19.000 0.022 0.000 0.830 83 A HN 0.674 nan 8.150 nan 0.000 0.446 84 D N -0.193 120.242 120.400 0.059 0.000 2.133 84 D HA -0.073 4.567 4.640 -0.001 0.000 0.195 84 D C 2.186 178.538 176.300 0.088 0.000 0.997 84 D CA 1.649 55.722 54.000 0.121 0.000 0.840 84 D CB -0.367 40.514 40.800 0.136 0.000 0.947 84 D HN 0.466 nan 8.370 nan 0.000 0.452 85 A N 0.583 123.427 122.820 0.040 0.000 1.877 85 A HA -0.209 4.111 4.320 -0.001 0.000 0.216 85 A C 2.143 179.731 177.584 0.007 0.000 1.186 85 A CA 1.766 53.806 52.037 0.005 0.000 0.620 85 A CB -0.550 18.442 19.000 -0.012 0.000 0.822 85 A HN 0.150 nan 8.150 nan 0.000 0.443 86 R N -0.427 120.083 120.500 0.017 0.000 2.103 86 R HA -0.145 4.194 4.340 -0.001 0.000 0.234 86 R C 2.107 178.430 176.300 0.038 0.000 1.132 86 R CA 2.178 58.291 56.100 0.022 0.000 0.925 86 R CB -0.806 29.508 30.300 0.023 0.000 0.842 86 R HN 0.338 nan 8.270 nan 0.000 0.430 87 V N 0.972 120.917 119.914 0.053 0.000 2.380 87 V HA -0.213 3.906 4.120 -0.001 0.000 0.251 87 V C 2.120 178.249 176.094 0.059 0.000 1.063 87 V CA 1.946 64.290 62.300 0.072 0.000 1.055 87 V CB -0.343 31.542 31.823 0.103 0.000 0.657 87 V HN 0.420 nan 8.190 nan 0.000 0.455 88 L N -0.621 120.597 121.223 -0.009 0.000 2.217 88 L HA -0.014 4.326 4.340 -0.001 0.000 0.211 88 L C 2.322 179.241 176.870 0.081 0.000 1.107 88 L CA 1.776 56.569 54.840 -0.079 0.000 0.783 88 L CB -0.350 41.578 42.059 -0.218 0.000 0.919 88 L HN 0.233 nan 8.230 nan 0.000 0.442 89 V N -0.734 119.222 119.914 0.070 0.000 2.244 89 V HA -0.263 3.856 4.120 -0.001 0.000 0.244 89 V C 2.178 178.330 176.094 0.097 0.000 1.042 89 V CA 1.876 64.230 62.300 0.090 0.000 1.006 89 V CB -0.556 31.292 31.823 0.041 0.000 0.641 89 V HN 0.388 nan 8.190 nan 0.000 0.446 90 D N -0.505 119.943 120.400 0.080 0.000 2.158 90 D HA -0.212 4.428 4.640 -0.001 0.000 0.197 90 D C 1.896 178.236 176.300 0.067 0.000 0.995 90 D CA 1.448 55.486 54.000 0.064 0.000 0.846 90 D CB -0.265 40.572 40.800 0.062 0.000 0.941 90 D HN 0.455 nan 8.370 nan 0.000 0.456 91 F N 1.708 121.651 119.950 -0.011 0.000 2.069 91 F HA -0.220 4.306 4.527 -0.001 0.000 0.298 91 F C 2.232 178.020 175.800 -0.020 0.000 1.113 91 F CA 1.862 59.850 58.000 -0.020 0.000 1.214 91 F CB -0.371 38.597 39.000 -0.052 0.000 0.978 91 F HN -0.054 nan 8.300 nan 0.000 0.474 92 A N 0.584 123.404 122.820 -0.001 0.000 1.940 92 A HA -0.200 4.119 4.320 -0.001 0.000 0.219 92 A C 2.336 179.832 177.584 -0.147 0.000 1.176 92 A CA 1.787 53.766 52.037 -0.097 0.000 0.631 92 A CB -0.799 18.261 19.000 0.100 0.000 0.814 92 A HN 0.489 nan 8.150 nan 0.000 0.446 93 R N -0.259 120.200 120.500 -0.069 0.000 2.082 93 R HA -0.161 4.179 4.340 -0.001 0.000 0.234 93 R C 2.299 178.536 176.300 -0.106 0.000 1.136 93 R CA 1.958 58.024 56.100 -0.057 0.000 0.935 93 R CB -0.705 29.584 30.300 -0.018 0.000 0.842 93 R HN 0.820 nan 8.270 nan 0.000 0.430 94 I N -1.856 118.626 120.570 -0.147 0.000 2.315 94 I HA -0.165 4.004 4.170 -0.001 0.000 0.248 94 I C 2.315 178.297 176.117 -0.225 0.000 1.117 94 I CA 1.746 62.953 61.300 -0.155 0.000 1.404 94 I CB -0.377 37.540 38.000 -0.138 0.000 1.071 94 I HN 0.020 nan 8.210 nan 0.000 0.419 95 S N 1.221 116.685 115.700 -0.393 0.000 2.383 95 S HA -0.132 4.337 4.470 -0.001 0.000 0.229 95 S C 2.216 176.680 174.600 -0.226 0.000 1.030 95 S CA 1.420 59.372 58.200 -0.413 0.000 1.002 95 S CB -0.470 62.327 63.200 -0.671 0.000 0.829 95 S HN 0.710 nan 8.310 nan 0.000 0.467 96 A N 1.261 123.973 122.820 -0.182 0.000 1.858 96 A HA -0.095 4.225 4.320 -0.001 0.000 0.216 96 A C 2.217 179.756 177.584 -0.076 0.000 1.190 96 A CA 1.510 53.480 52.037 -0.111 0.000 0.617 96 A CB -0.855 18.100 19.000 -0.075 0.000 0.827 96 A HN 0.529 nan 8.150 nan 0.000 0.443 97 Q N -0.074 119.683 119.800 -0.071 0.000 2.112 97 Q HA -0.262 4.078 4.340 -0.001 0.000 0.206 97 Q C 2.178 178.154 176.000 -0.040 0.000 0.987 97 Q CA 2.050 57.825 55.803 -0.046 0.000 0.858 97 Q CB -0.638 28.073 28.738 -0.045 0.000 0.905 97 Q HN 0.826 nan 8.270 nan 0.000 0.420 98 Q N 0.268 120.032 119.800 -0.060 0.000 2.045 98 Q HA -0.226 4.114 4.340 -0.001 0.000 0.206 98 Q C 2.095 178.099 176.000 0.005 0.000 0.991 98 Q CA 1.655 57.435 55.803 -0.039 0.000 0.851 98 Q CB -0.196 28.505 28.738 -0.062 0.000 0.911 98 Q HN 0.488 nan 8.270 nan 0.000 0.418 99 E N 0.893 121.098 120.200 0.008 0.000 2.110 99 E HA -0.204 4.145 4.350 -0.001 0.000 0.193 99 E C 1.722 178.384 176.600 0.103 0.000 0.988 99 E CA 1.085 57.536 56.400 0.086 0.000 0.804 99 E CB 0.175 29.876 29.700 0.001 0.000 0.745 99 E HN 0.191 nan 8.360 nan 0.000 0.458 100 K N 0.016 120.434 120.400 0.030 0.000 2.026 100 K HA -0.120 4.199 4.320 -0.001 0.000 0.208 100 K C 2.187 178.803 176.600 0.027 0.000 1.048 100 K CA 1.348 57.648 56.287 0.021 0.000 0.929 100 K CB -0.317 32.179 32.500 -0.006 0.000 0.713 100 K HN 0.090 nan 8.250 nan 0.000 0.439 101 V N 1.475 121.394 119.914 0.010 0.000 2.759 101 V HA -0.212 3.908 4.120 -0.001 0.000 0.256 101 V C 2.427 178.505 176.094 -0.027 0.000 1.080 101 V CA 2.385 64.680 62.300 -0.008 0.000 1.101 101 V CB -0.252 31.560 31.823 -0.018 0.000 0.698 101 V HN 0.582 nan 8.190 nan 0.000 0.477 102 T N -2.320 112.218 114.554 -0.026 0.000 2.925 102 T HA -0.098 4.252 4.350 -0.001 0.000 0.245 102 T C 1.712 176.289 174.700 -0.204 0.000 1.025 102 T CA 1.326 63.338 62.100 -0.145 0.000 1.149 102 T CB -0.465 68.263 68.868 -0.232 0.000 0.866 102 T HN 0.475 nan 8.240 nan 0.000 0.437 103 Y N 1.245 121.524 120.300 -0.034 0.000 2.517 103 Y HA 0.386 4.936 4.550 -0.000 0.000 0.281 103 Y C 2.284 178.164 175.900 -0.034 0.000 1.125 103 Y CA 0.293 58.374 58.100 -0.033 0.000 1.283 103 Y CB -0.039 38.399 38.460 -0.037 0.000 1.042 103 Y HN 0.545 nan 8.280 nan 0.000 0.547 104 G N -0.271 108.589 108.800 0.100 0.000 2.199 104 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.254 104 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.254 104 G C 0.248 175.163 174.900 0.025 0.000 0.982 104 G CA 0.314 45.440 45.100 0.042 0.000 0.632 104 G HN 0.440 nan 8.290 nan 0.000 0.529 105 S N -1.166 114.557 115.700 0.039 0.000 2.570 105 S HA 0.472 4.941 4.470 -0.001 0.000 0.286 105 S C -1.016 173.557 174.600 -0.044 0.000 1.143 105 S CA -0.248 57.939 58.200 -0.021 0.000 0.921 105 S CB 1.054 64.231 63.200 -0.038 0.000 1.108 105 S HN 1.545 nan 8.310 nan 0.000 0.456 106 L N 7.276 128.455 121.223 -0.073 0.000 2.415 106 L HA 0.410 4.750 4.340 -0.001 0.000 0.269 106 L C 1.190 177.998 176.870 -0.102 0.000 1.244 106 L CA 0.550 55.336 54.840 -0.090 0.000 1.113 106 L CB -0.043 41.969 42.059 -0.077 0.000 1.352 106 L HN 0.693 nan 8.230 nan 0.000 0.433 107 V N 4.276 124.120 119.914 -0.117 0.000 2.307 107 V HA -0.030 4.090 4.120 -0.001 0.000 0.245 107 V C 0.905 176.947 176.094 -0.086 0.000 1.045 107 V CA 1.350 63.589 62.300 -0.103 0.000 1.024 107 V CB -0.108 31.646 31.823 -0.115 0.000 0.651 107 V HN 0.910 nan 8.190 nan 0.000 0.449 108 N N 0.059 118.695 118.700 -0.106 0.000 2.479 108 N HA 0.224 4.964 4.740 -0.001 0.000 0.261 108 N C 0.437 175.891 175.510 -0.093 0.000 0.979 108 N CA -0.134 52.869 53.050 -0.079 0.000 0.930 108 N CB 1.382 39.818 38.487 -0.085 0.000 1.172 108 N HN 0.459 nan 8.380 nan 0.000 0.499 109 I N 2.720 123.264 120.570 -0.044 0.000 2.394 109 I HA -0.168 4.001 4.170 -0.001 0.000 0.251 109 I C 1.915 177.906 176.117 -0.211 0.000 1.136 109 I CA 1.284 62.544 61.300 -0.066 0.000 1.425 109 I CB 0.167 38.204 38.000 0.062 0.000 1.079 109 I HN 0.692 nan 8.210 nan 0.000 0.425 110 E N 1.040 121.104 120.200 -0.226 0.000 2.114 110 E HA -0.347 4.003 4.350 -0.001 0.000 0.199 110 E C 1.934 178.260 176.600 -0.456 0.000 1.008 110 E CA 1.776 57.828 56.400 -0.580 0.000 0.810 110 E CB -0.350 29.186 29.700 -0.272 0.000 0.739 110 E HN 0.597 nan 8.360 nan 0.000 0.456 111 N N 0.344 118.879 118.700 -0.275 0.000 2.120 111 N HA -0.176 4.564 4.740 -0.001 0.000 0.188 111 N C 2.155 177.516 175.510 -0.248 0.000 1.024 111 N CA 1.133 54.047 53.050 -0.226 0.000 0.852 111 N CB -0.146 38.233 38.487 -0.180 0.000 1.003 111 N HN 0.215 nan 8.380 nan 0.000 0.424 112 L N 1.246 122.304 121.223 -0.275 0.000 2.012 112 L HA -0.113 4.226 4.340 -0.001 0.000 0.210 112 L C 2.359 178.978 176.870 -0.419 0.000 1.073 112 L CA 1.442 56.100 54.840 -0.302 0.000 0.748 112 L CB -1.089 40.793 42.059 -0.295 0.000 0.891 112 L HN 0.001 nan 8.230 nan 0.000 0.431 113 V N -0.490 119.071 119.914 -0.589 0.000 2.343 113 V HA -0.304 3.816 4.120 -0.001 0.000 0.247 113 V C 2.669 178.561 176.094 -0.338 0.000 1.051 113 V CA 2.169 64.063 62.300 -0.677 0.000 1.036 113 V CB -0.410 31.000 31.823 -0.689 0.000 0.654 113 V HN 0.614 nan 8.190 nan 0.000 0.451 114 K N -0.457 119.769 120.400 -0.290 0.000 2.044 114 K HA -0.268 4.052 4.320 -0.001 0.000 0.210 114 K C 2.410 178.964 176.600 -0.077 0.000 1.049 114 K CA 2.206 58.399 56.287 -0.157 0.000 0.927 114 K CB -0.327 32.087 32.500 -0.143 0.000 0.713 114 K HN 0.440 nan 8.250 nan 0.000 0.443 115 R N 0.757 121.216 120.500 -0.068 0.000 2.080 115 R HA -0.137 4.202 4.340 -0.001 0.000 0.236 115 R C 2.267 178.655 176.300 0.147 0.000 1.137 115 R CA 1.491 57.620 56.100 0.047 0.000 0.943 115 R CB -0.498 29.831 30.300 0.048 0.000 0.846 115 R HN 0.096 nan 8.270 nan 0.000 0.431 116 V N 0.782 120.780 119.914 0.139 0.000 2.490 116 V HA -0.191 3.928 4.120 -0.001 0.000 0.250 116 V C 2.137 178.229 176.094 -0.002 0.000 1.061 116 V CA 2.081 64.483 62.300 0.170 0.000 1.064 116 V CB -0.369 31.551 31.823 0.163 0.000 0.670 116 V HN 0.546 nan 8.190 nan 0.000 0.461 117 A N -0.351 122.468 122.820 -0.001 0.000 1.877 117 A HA -0.228 4.092 4.320 -0.001 0.000 0.216 117 A C 1.958 179.547 177.584 0.009 0.000 1.186 117 A CA 1.982 54.023 52.037 0.008 0.000 0.620 117 A CB -0.809 18.196 19.000 0.009 0.000 0.822 117 A HN 0.603 nan 8.150 nan 0.000 0.443 118 D N -0.693 119.716 120.400 0.017 0.000 2.149 118 D HA -0.150 4.489 4.640 -0.001 0.000 0.198 118 D C 2.075 178.402 176.300 0.045 0.000 0.990 118 D CA 1.123 55.147 54.000 0.040 0.000 0.839 118 D CB -0.317 40.511 40.800 0.048 0.000 0.948 118 D HN 0.340 nan 8.370 nan 0.000 0.460 119 Q N 0.019 119.801 119.800 -0.030 0.000 2.045 119 Q HA -0.121 4.218 4.340 -0.001 0.000 0.206 119 Q C 2.270 178.297 176.000 0.046 0.000 0.991 119 Q CA 1.196 56.933 55.803 -0.111 0.000 0.851 119 Q CB -0.274 28.127 28.738 -0.562 0.000 0.911 119 Q HN 0.395 nan 8.270 nan 0.000 0.418 120 M N -0.003 119.572 119.600 -0.041 0.000 2.175 120 M HA -0.172 4.307 4.480 -0.001 0.000 0.264 120 M C 2.185 178.597 176.300 0.187 0.000 1.063 120 M CA 1.307 56.655 55.300 0.079 0.000 1.119 120 M CB -0.348 32.247 32.600 -0.009 0.000 1.377 120 M HN 0.094 nan 8.290 nan 0.000 0.415 121 Q N 1.087 120.963 119.800 0.126 0.000 2.170 121 Q HA -0.206 4.134 4.340 -0.001 0.000 0.203 121 Q C 1.748 177.836 176.000 0.147 0.000 0.976 121 Q CA 1.738 57.606 55.803 0.110 0.000 0.858 121 Q CB -0.189 28.591 28.738 0.071 0.000 0.907 121 Q HN 0.622 nan 8.270 nan 0.000 0.433 122 Q N -0.818 119.122 119.800 0.234 0.000 2.061 122 Q HA -0.178 4.161 4.340 -0.001 0.000 0.204 122 Q C 1.583 177.732 176.000 0.249 0.000 0.984 122 Q CA 1.531 57.501 55.803 0.279 0.000 0.846 122 Q CB -0.149 28.768 28.738 0.299 0.000 0.902 122 Q HN 0.480 nan 8.270 nan 0.000 0.421 123 Y N -0.152 120.222 120.300 0.123 0.000 2.680 123 Y HA -0.078 4.471 4.550 -0.001 0.000 0.303 123 Y C 2.155 178.056 175.900 0.001 0.000 1.166 123 Y CA 0.798 58.936 58.100 0.063 0.000 1.344 123 Y CB -0.258 38.209 38.460 0.011 0.000 1.002 123 Y HN 0.052 nan 8.280 nan 0.000 0.537 124 T N -0.428 114.197 114.554 0.119 0.000 3.023 124 T HA -0.130 4.219 4.350 -0.001 0.000 0.266 124 T C 1.685 176.319 174.700 -0.110 0.000 1.093 124 T CA 1.556 63.656 62.100 -0.000 0.000 1.129 124 T CB -0.020 68.846 68.868 -0.003 0.000 0.899 124 T HN 0.635 nan 8.240 nan 0.000 0.491 125 Q N -1.335 118.370 119.800 -0.159 0.000 2.171 125 Q HA 0.129 4.469 4.340 -0.001 0.000 0.250 125 Q C 0.118 175.911 176.000 -0.344 0.000 0.791 125 Q CA -0.177 55.451 55.803 -0.291 0.000 0.950 125 Q CB -0.124 28.395 28.738 -0.366 0.000 1.151 125 Q HN 0.352 nan 8.270 nan 0.000 0.480 126 Y N 3.130 123.366 120.300 -0.107 0.000 3.180 126 Y HA 0.256 4.806 4.550 -0.001 0.000 0.386 126 Y C 1.616 177.443 175.900 -0.121 0.000 1.054 126 Y CA 0.987 59.010 58.100 -0.127 0.000 2.020 126 Y CB -0.627 37.722 38.460 -0.185 0.000 2.171 126 Y HN 0.460 nan 8.280 nan 0.000 0.415 127 G N 0.875 109.669 108.800 -0.010 0.000 2.685 127 G HA2 -0.388 3.571 3.960 -0.001 0.000 0.329 127 G HA3 -0.388 3.571 3.960 -0.001 0.000 0.329 127 G C 1.206 176.099 174.900 -0.011 0.000 1.271 127 G CA -0.038 45.056 45.100 -0.011 0.000 1.003 127 G HN 0.861 nan 8.290 nan 0.000 0.549 128 G N -0.275 108.520 108.800 -0.009 0.000 2.641 128 G HA2 0.498 4.457 3.960 -0.001 0.000 0.278 128 G HA3 0.498 4.457 3.960 -0.001 0.000 0.278 128 G C -0.177 174.711 174.900 -0.019 0.000 0.655 128 G CA 1.309 46.401 45.100 -0.013 0.000 2.105 128 G HN 1.807 nan 8.290 nan 0.000 0.558 129 V N 1.614 121.524 119.914 -0.008 0.000 2.915 129 V HA 0.361 4.480 4.120 -0.001 0.000 0.273 129 V C -0.306 175.820 176.094 0.053 0.000 1.538 129 V CA -1.221 61.091 62.300 0.019 0.000 0.946 129 V CB 1.725 33.535 31.823 -0.022 0.000 1.183 129 V HN 0.720 nan 8.190 nan 0.000 0.446 130 R N 6.478 126.998 120.500 0.034 0.000 2.438 130 R HA 0.491 4.830 4.340 -0.001 0.000 0.287 130 R C -2.348 173.928 176.300 -0.039 0.000 1.077 130 R CA -0.983 55.117 56.100 0.001 0.000 1.034 130 R CB 1.243 31.527 30.300 -0.026 0.000 0.993 130 R HN 0.544 nan 8.270 nan 0.000 0.459 131 P HA -0.049 nan 4.420 nan 0.000 0.271 131 P C -1.185 175.995 177.300 -0.201 0.000 1.244 131 P CA 0.064 63.131 63.100 -0.055 0.000 0.793 131 P CB 0.258 31.973 31.700 0.024 0.000 0.984 132 Y N -0.068 120.166 120.300 -0.110 0.000 2.531 132 Y HA 0.312 4.861 4.550 -0.001 0.000 0.347 132 Y C 1.671 177.539 175.900 -0.055 0.000 1.024 132 Y CA 0.306 58.332 58.100 -0.125 0.000 1.306 132 Y CB -0.296 38.056 38.460 -0.179 0.000 1.149 132 Y HN 0.339 nan 8.280 nan 0.000 0.527 133 G N 3.550 112.393 108.800 0.072 0.000 3.101 133 G HA2 0.407 4.366 3.960 -0.001 0.000 0.272 133 G HA3 0.407 4.366 3.960 -0.001 0.000 0.272 133 G C -0.880 174.055 174.900 0.059 0.000 0.801 133 G CA -0.054 45.081 45.100 0.059 0.000 1.978 133 G HN 0.548 nan 8.290 nan 0.000 0.591 134 V N -0.266 119.686 119.914 0.064 0.000 3.167 134 V HA 0.820 4.939 4.120 -0.001 0.000 0.293 134 V C -1.143 174.961 176.094 0.017 0.000 1.379 134 V CA -0.653 61.666 62.300 0.032 0.000 1.019 134 V CB 2.104 33.943 31.823 0.027 0.000 1.115 134 V HN 0.344 nan 8.190 nan 0.000 0.442 135 S N 4.167 119.861 115.700 -0.011 0.000 2.570 135 S HA 1.015 5.484 4.470 -0.001 0.000 0.286 135 S C -1.384 173.171 174.600 -0.076 0.000 1.099 135 S CA -0.574 57.611 58.200 -0.023 0.000 0.913 135 S CB 1.627 64.817 63.200 -0.016 0.000 1.085 135 S HN 1.307 nan 8.310 nan 0.000 0.480 136 L N 0.316 121.471 121.223 -0.114 0.000 2.720 136 L HA 0.770 5.109 4.340 -0.001 0.000 0.261 136 L C -1.060 175.627 176.870 -0.304 0.000 1.046 136 L CA -1.022 53.672 54.840 -0.242 0.000 0.886 136 L CB 0.609 42.461 42.059 -0.344 0.000 1.493 136 L HN 0.749 nan 8.230 nan 0.000 0.407 137 I N -1.808 118.518 120.570 -0.406 0.000 2.582 137 I HA 0.768 4.937 4.170 -0.001 0.000 0.292 137 I C -1.562 174.290 176.117 -0.441 0.000 1.066 137 I CA -0.528 60.592 61.300 -0.300 0.000 1.053 137 I CB 2.204 40.105 38.000 -0.164 0.000 1.241 137 I HN 0.443 nan 8.210 nan 0.000 0.421 138 F N 4.208 124.224 119.950 0.109 0.000 2.443 138 F HA 0.858 5.385 4.527 -0.001 0.000 0.335 138 F C 0.451 176.349 175.800 0.163 0.000 1.104 138 F CA -0.552 57.525 58.000 0.127 0.000 1.013 138 F CB 2.090 41.178 39.000 0.147 0.000 1.136 138 F HN 0.726 nan 8.300 nan 0.000 0.470 139 A N 1.679 124.680 122.820 0.303 0.000 2.486 139 A HA 0.955 5.274 4.320 -0.001 0.000 0.300 139 A C -0.442 177.342 177.584 0.333 0.000 1.048 139 A CA -0.136 52.054 52.037 0.255 0.000 0.696 139 A CB 1.656 20.766 19.000 0.182 0.000 1.278 139 A HN 1.255 nan 8.150 nan 0.000 0.405 140 G N -0.149 108.788 108.800 0.229 0.000 2.313 140 G HA2 0.489 4.448 3.960 -0.001 0.000 0.296 140 G HA3 0.489 4.448 3.960 -0.001 0.000 0.296 140 G C -1.781 173.167 174.900 0.080 0.000 1.356 140 G CA -0.132 45.085 45.100 0.194 0.000 0.833 140 G HN 1.482 nan 8.290 nan 0.000 0.552 141 I N 1.567 122.176 120.570 0.064 0.000 2.406 141 I HA 0.562 4.731 4.170 -0.001 0.000 0.290 141 I C -1.091 175.078 176.117 0.088 0.000 0.999 141 I CA -0.658 60.668 61.300 0.044 0.000 1.124 141 I CB 1.409 39.406 38.000 -0.004 0.000 1.289 141 I HN 0.843 nan 8.210 nan 0.000 0.441 142 D N 5.356 125.790 120.400 0.056 0.000 2.666 142 D HA 0.140 4.780 4.640 -0.001 0.000 0.252 142 D C 0.488 176.791 176.300 0.005 0.000 1.143 142 D CA -0.239 53.778 54.000 0.028 0.000 1.096 142 D CB 0.576 41.395 40.800 0.032 0.000 1.260 142 D HN 0.464 nan 8.370 nan 0.000 0.633 143 Q N -0.669 119.121 119.800 -0.016 0.000 2.181 143 Q HA -0.031 4.309 4.340 -0.001 0.000 0.205 143 Q C 1.715 177.711 176.000 -0.007 0.000 0.980 143 Q CA 1.716 57.507 55.803 -0.021 0.000 0.862 143 Q CB -0.369 28.348 28.738 -0.034 0.000 0.905 143 Q HN 0.612 nan 8.270 nan 0.000 0.429 144 I N -1.307 119.265 120.570 0.003 0.000 2.716 144 I HA 0.169 4.338 4.170 -0.001 0.000 0.259 144 I C 1.197 177.318 176.117 0.006 0.000 1.172 144 I CA 0.576 61.881 61.300 0.009 0.000 1.478 144 I CB 0.019 38.032 38.000 0.022 0.000 1.104 144 I HN 0.332 nan 8.210 nan 0.000 0.439 145 G N 0.346 109.151 108.800 0.009 0.000 2.293 145 G HA2 -0.018 3.941 3.960 -0.001 0.000 0.282 145 G HA3 -0.018 3.941 3.960 -0.001 0.000 0.282 145 G C -3.094 171.801 174.900 -0.010 0.000 1.299 145 G CA -1.092 44.006 45.100 -0.005 0.000 1.018 145 G HN -0.212 nan 8.290 nan 0.000 0.478 146 P HA 0.415 nan 4.420 nan 0.000 0.267 146 P C -0.414 176.853 177.300 -0.054 0.000 1.205 146 P CA 0.275 63.329 63.100 -0.077 0.000 0.765 146 P CB 0.482 32.087 31.700 -0.158 0.000 0.828 147 R N 2.383 122.872 120.500 -0.019 0.000 2.725 147 R HA 0.714 5.053 4.340 -0.001 0.000 0.277 147 R C -1.397 174.868 176.300 -0.058 0.000 0.987 147 R CA -1.113 54.962 56.100 -0.042 0.000 0.901 147 R CB 1.956 32.335 30.300 0.132 0.000 1.207 147 R HN 0.297 nan 8.270 nan 0.000 0.463 148 L N 2.666 123.722 121.223 -0.279 0.000 2.406 148 L HA 0.588 4.927 4.340 -0.001 0.000 0.272 148 L C -1.811 174.825 176.870 -0.389 0.000 0.980 148 L CA -0.311 54.420 54.840 -0.182 0.000 0.831 148 L CB 1.285 43.276 42.059 -0.114 0.000 1.253 148 L HN 0.521 nan 8.230 nan 0.000 0.406 149 F N 2.752 122.814 119.950 0.186 0.000 2.603 149 F HA 0.669 5.195 4.527 -0.001 0.000 0.317 149 F C -0.415 175.504 175.800 0.197 0.000 1.066 149 F CA -0.620 57.526 58.000 0.244 0.000 0.941 149 F CB 2.078 41.228 39.000 0.251 0.000 1.291 149 F HN 0.584 nan 8.300 nan 0.000 0.472 150 D N 0.072 120.722 120.400 0.416 0.000 2.547 150 D HA 0.528 5.168 4.640 -0.001 0.000 0.231 150 D C -1.562 174.890 176.300 0.252 0.000 1.099 150 D CA -0.491 53.626 54.000 0.195 0.000 0.901 150 D CB 1.862 42.651 40.800 -0.019 0.000 1.478 150 D HN 0.638 nan 8.370 nan 0.000 0.471 151 C N 2.081 121.471 119.300 0.150 0.000 2.782 151 C HA 0.570 5.029 4.460 -0.001 0.000 0.328 151 C C -1.450 173.588 174.990 0.080 0.000 1.145 151 C CA -0.430 58.680 59.018 0.152 0.000 1.358 151 C CB 0.975 28.849 27.740 0.225 0.000 1.841 151 C HN 0.787 nan 8.230 nan 0.000 0.477 152 D N 4.133 124.580 120.400 0.077 0.000 2.442 152 D HA 0.466 5.106 4.640 -0.001 0.000 0.254 152 D C -2.289 174.044 176.300 0.054 0.000 1.069 152 D CA -1.739 52.293 54.000 0.054 0.000 1.017 152 D CB 0.848 41.680 40.800 0.055 0.000 1.172 152 D HN 0.194 nan 8.370 nan 0.000 0.561 153 P HA -0.024 nan 4.420 nan 0.000 0.223 153 P C 0.930 178.268 177.300 0.063 0.000 1.144 153 P CA 1.869 65.008 63.100 0.065 0.000 0.783 153 P CB 0.055 31.792 31.700 0.062 0.000 0.771 154 A N -1.059 121.790 122.820 0.048 0.000 2.167 154 A HA 0.354 4.673 4.320 -0.001 0.000 0.214 154 A C 1.791 179.404 177.584 0.048 0.000 1.151 154 A CA 1.064 53.125 52.037 0.039 0.000 0.735 154 A CB -1.152 17.864 19.000 0.027 0.000 0.802 154 A HN 0.255 nan 8.150 nan 0.000 0.467 155 G N -1.686 107.147 108.800 0.056 0.000 2.157 155 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.239 155 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.239 155 G C 0.327 175.261 174.900 0.058 0.000 0.982 155 G CA 0.317 45.450 45.100 0.055 0.000 0.650 155 G HN 0.638 nan 8.290 nan 0.000 0.527 156 T N 1.140 115.732 114.554 0.064 0.000 2.884 156 T HA 0.552 4.901 4.350 -0.001 0.000 0.298 156 T C 0.281 175.044 174.700 0.104 0.000 0.998 156 T CA 0.539 62.682 62.100 0.072 0.000 1.124 156 T CB 1.989 70.897 68.868 0.067 0.000 0.931 156 T HN 0.777 nan 8.240 nan 0.000 0.531 157 I N 2.592 123.230 120.570 0.113 0.000 2.582 157 I HA 0.570 4.739 4.170 -0.001 0.000 0.292 157 I C -1.574 174.665 176.117 0.204 0.000 1.066 157 I CA -0.877 60.527 61.300 0.172 0.000 1.053 157 I CB 1.908 39.977 38.000 0.114 0.000 1.241 157 I HN 0.639 nan 8.210 nan 0.000 0.421 158 N N 4.556 123.443 118.700 0.312 0.000 2.331 158 N HA 0.332 5.071 4.740 -0.001 0.000 0.280 158 N C -1.847 173.816 175.510 0.255 0.000 1.155 158 N CA -0.840 52.332 53.050 0.203 0.000 0.822 158 N CB 1.942 40.421 38.487 -0.013 0.000 1.619 158 N HN 0.587 nan 8.380 nan 0.000 0.476 159 E N 1.060 121.240 120.200 -0.033 0.000 2.216 159 E HA 0.354 4.704 4.350 -0.001 0.000 0.279 159 E C -1.243 175.140 176.600 -0.362 0.000 0.997 159 E CA -0.350 55.839 56.400 -0.352 0.000 0.817 159 E CB 0.707 30.083 29.700 -0.540 0.000 1.096 159 E HN 0.426 nan 8.360 nan 0.000 0.393 160 Y N 2.324 122.453 120.300 -0.284 0.000 2.650 160 Y HA 0.291 4.841 4.550 -0.001 0.000 0.331 160 Y C 0.867 176.636 175.900 -0.218 0.000 1.082 160 Y CA -0.897 57.081 58.100 -0.202 0.000 1.171 160 Y CB 1.149 39.508 38.460 -0.167 0.000 1.326 160 Y HN 0.494 nan 8.280 nan 0.000 0.513 161 K N 0.499 120.879 120.400 -0.033 0.000 2.335 161 K HA 0.650 4.969 4.320 -0.001 0.000 0.195 161 K C -0.856 175.569 176.600 -0.292 0.000 1.058 161 K CA 0.719 56.927 56.287 -0.132 0.000 0.988 161 K CB 0.680 33.101 32.500 -0.131 0.000 0.880 161 K HN 0.672 nan 8.250 nan 0.000 0.513 162 A N -0.989 121.672 122.820 -0.265 0.000 2.590 162 A HA 0.542 4.861 4.320 -0.001 0.000 0.296 162 A C -0.897 176.564 177.584 -0.205 0.000 1.050 162 A CA -0.254 51.591 52.037 -0.321 0.000 0.697 162 A CB 1.072 19.665 19.000 -0.679 0.000 1.277 162 A HN 0.017 nan 8.150 nan 0.000 0.411 163 T N -0.928 113.471 114.554 -0.258 0.000 2.686 163 T HA 0.861 5.210 4.350 -0.001 0.000 0.308 163 T C -1.183 173.350 174.700 -0.279 0.000 1.667 163 T CA 0.680 62.567 62.100 -0.355 0.000 0.987 163 T CB 1.060 69.364 68.868 -0.941 0.000 1.652 163 T HN 2.600 nan 8.240 nan 0.000 0.496 164 A N 0.756 123.419 122.820 -0.262 0.000 2.583 164 A HA 0.980 5.300 4.320 -0.001 0.000 0.289 164 A C -1.698 175.784 177.584 -0.170 0.000 1.151 164 A CA -0.601 51.326 52.037 -0.183 0.000 0.695 164 A CB 1.547 20.472 19.000 -0.124 0.000 1.290 164 A HN 1.130 nan 8.150 nan 0.000 0.419 165 I N -2.175 118.320 120.570 -0.124 0.000 3.021 165 I HA 0.676 4.845 4.170 -0.001 0.000 0.305 165 I C 0.380 176.454 176.117 -0.071 0.000 1.434 165 I CA 1.224 62.466 61.300 -0.098 0.000 0.969 165 I CB 1.870 39.802 38.000 -0.114 0.000 1.328 165 I HN 2.312 nan 8.210 nan 0.000 0.486 166 G N 2.149 110.918 108.800 -0.051 0.000 2.445 166 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.212 166 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.212 166 G C 0.430 175.316 174.900 -0.024 0.000 1.217 166 G CA 0.479 45.556 45.100 -0.038 0.000 1.002 166 G HN 1.113 nan 8.290 nan 0.000 0.574 167 S N -0.132 115.556 115.700 -0.020 0.000 2.361 167 S HA 0.106 4.576 4.470 -0.001 0.000 0.214 167 S C 2.231 176.826 174.600 -0.008 0.000 1.034 167 S CA 2.401 60.594 58.200 -0.011 0.000 1.025 167 S CB -0.991 62.203 63.200 -0.010 0.000 0.996 167 S HN 2.082 nan 8.310 nan 0.000 0.422 168 G N 1.329 110.122 108.800 -0.012 0.000 3.414 168 G HA2 0.113 4.072 3.960 -0.001 0.000 0.258 168 G HA3 0.113 4.072 3.960 -0.001 0.000 0.258 168 G C 0.829 175.723 174.900 -0.009 0.000 1.348 168 G CA -0.100 44.996 45.100 -0.005 0.000 1.319 168 G HN 0.585 nan 8.290 nan 0.000 0.555 169 K N 0.537 120.928 120.400 -0.014 0.000 1.978 169 K HA -0.140 4.179 4.320 -0.001 0.000 0.214 169 K C 1.829 178.427 176.600 -0.002 0.000 1.049 169 K CA 1.668 57.941 56.287 -0.022 0.000 0.939 169 K CB -0.161 32.324 32.500 -0.026 0.000 0.721 169 K HN 0.225 nan 8.250 nan 0.000 0.441 170 D N 0.448 120.854 120.400 0.011 0.000 2.157 170 D HA -0.252 4.387 4.640 -0.001 0.000 0.191 170 D C 1.803 178.125 176.300 0.036 0.000 1.004 170 D CA 1.655 55.670 54.000 0.024 0.000 0.854 170 D CB -0.179 40.637 40.800 0.026 0.000 0.936 170 D HN 0.449 nan 8.370 nan 0.000 0.446 171 A N 1.098 123.940 122.820 0.037 0.000 1.828 171 A HA -0.138 4.182 4.320 -0.001 0.000 0.215 171 A C 2.483 180.118 177.584 0.085 0.000 1.203 171 A CA 1.654 53.726 52.037 0.058 0.000 0.614 171 A CB -1.162 17.869 19.000 0.051 0.000 0.844 171 A HN 0.164 nan 8.150 nan 0.000 0.445 172 V N -0.395 119.551 119.914 0.053 0.000 2.324 172 V HA -0.213 3.906 4.120 -0.001 0.000 0.250 172 V C 2.393 178.518 176.094 0.053 0.000 1.060 172 V CA 2.592 64.913 62.300 0.036 0.000 1.042 172 V CB -0.415 31.383 31.823 -0.041 0.000 0.650 172 V HN 0.383 nan 8.190 nan 0.000 0.450 173 V N -0.155 119.777 119.914 0.030 0.000 2.332 173 V HA -0.234 3.885 4.120 -0.001 0.000 0.248 173 V C 2.627 178.773 176.094 0.087 0.000 1.055 173 V CA 2.855 65.174 62.300 0.032 0.000 1.038 173 V CB -0.291 31.540 31.823 0.013 0.000 0.651 173 V HN 0.745 nan 8.190 nan 0.000 0.450 174 S N -0.205 115.556 115.700 0.103 0.000 2.368 174 S HA -0.155 4.314 4.470 -0.001 0.000 0.224 174 S C 1.696 176.402 174.600 0.176 0.000 1.029 174 S CA 1.685 59.952 58.200 0.111 0.000 0.988 174 S CB -0.517 62.731 63.200 0.081 0.000 0.838 174 S HN 0.715 nan 8.310 nan 0.000 0.462 175 F N 2.918 122.884 119.950 0.026 0.000 2.069 175 F HA -0.133 4.394 4.527 -0.001 0.000 0.298 175 F C 1.814 177.648 175.800 0.056 0.000 1.113 175 F CA 1.130 59.151 58.000 0.035 0.000 1.214 175 F CB -0.720 38.297 39.000 0.028 0.000 0.978 175 F HN 0.071 nan 8.300 nan 0.000 0.474 176 L N 0.566 122.049 121.223 0.434 0.000 1.994 176 L HA -0.215 4.124 4.340 -0.001 0.000 0.208 176 L C 2.485 179.514 176.870 0.266 0.000 1.071 176 L CA 2.147 57.174 54.840 0.312 0.000 0.745 176 L CB -1.937 40.188 42.059 0.111 0.000 0.892 176 L HN 0.238 nan 8.230 nan 0.000 0.431 177 E N 0.078 120.382 120.200 0.174 0.000 2.208 177 E HA -0.273 4.077 4.350 -0.001 0.000 0.202 177 E C 2.345 179.027 176.600 0.136 0.000 1.014 177 E CA 1.840 58.317 56.400 0.129 0.000 0.819 177 E CB -0.039 29.717 29.700 0.094 0.000 0.735 177 E HN 0.391 nan 8.360 nan 0.000 0.469 178 R N -0.203 120.383 120.500 0.144 0.000 2.051 178 R HA 0.083 4.423 4.340 -0.001 0.000 0.218 178 R C 1.382 177.752 176.300 0.116 0.000 1.188 178 R CA 1.028 57.183 56.100 0.090 0.000 0.992 178 R CB -0.045 30.262 30.300 0.011 0.000 0.883 178 R HN 0.091 nan 8.270 nan 0.000 0.444 179 E N 0.272 120.578 120.200 0.177 0.000 2.403 179 E HA -0.051 4.298 4.350 -0.001 0.000 0.188 179 E C -0.918 175.833 176.600 0.251 0.000 1.056 179 E CA -0.316 56.205 56.400 0.201 0.000 0.892 179 E CB 0.234 30.074 29.700 0.233 0.000 1.049 179 E HN 0.241 nan 8.360 nan 0.000 0.465 180 Y N 2.020 122.408 120.300 0.146 0.000 2.465 180 Y HA 0.119 4.668 4.550 -0.001 0.000 0.331 180 Y C -0.200 175.749 175.900 0.080 0.000 1.102 180 Y CA -0.417 57.747 58.100 0.107 0.000 1.358 180 Y CB 0.456 38.968 38.460 0.087 0.000 1.213 180 Y HN -0.314 nan 8.280 nan 0.000 0.525 181 K N 5.603 125.577 120.400 -0.709 0.000 2.316 181 K HA 0.181 4.500 4.320 -0.001 0.000 0.267 181 K C 0.652 176.768 176.600 -0.806 0.000 1.025 181 K CA -0.396 55.563 56.287 -0.547 0.000 0.896 181 K CB 1.013 33.363 32.500 -0.250 0.000 1.124 181 K HN 0.825 nan 8.250 nan 0.000 0.451 182 E N 3.341 123.227 120.200 -0.524 0.000 2.223 182 E HA -0.325 4.025 4.350 -0.001 0.000 0.249 182 E C -0.379 176.154 176.600 -0.112 0.000 1.008 182 E CA 2.329 58.594 56.400 -0.224 0.000 0.975 182 E CB -0.178 29.494 29.700 -0.047 0.000 0.901 182 E HN 0.732 nan 8.360 nan 0.000 0.537 183 N N -0.220 118.449 118.700 -0.052 0.000 2.758 183 N HA 0.173 4.913 4.740 -0.001 0.000 0.293 183 N C -1.165 174.359 175.510 0.024 0.000 1.273 183 N CA -0.469 52.593 53.050 0.021 0.000 1.022 183 N CB 0.207 38.712 38.487 0.031 0.000 1.334 183 N HN 0.108 nan 8.380 nan 0.000 0.519 184 L N 1.552 122.768 121.223 -0.011 0.000 2.534 184 L HA 0.221 4.561 4.340 -0.001 0.000 0.271 184 L C -2.224 174.656 176.870 0.017 0.000 1.178 184 L CA -1.685 53.144 54.840 -0.018 0.000 0.907 184 L CB 0.204 42.225 42.059 -0.063 0.000 1.164 184 L HN 0.116 nan 8.230 nan 0.000 0.482 185 P HA 0.026 nan 4.420 nan 0.000 0.268 185 P C 0.470 177.615 177.300 -0.259 0.000 1.205 185 P CA -0.091 62.969 63.100 -0.067 0.000 0.771 185 P CB 0.585 32.265 31.700 -0.034 0.000 0.858 186 E N 3.496 123.366 120.200 -0.550 0.000 2.170 186 E HA -0.403 3.947 4.350 -0.001 0.000 0.229 186 E C 1.662 178.018 176.600 -0.406 0.000 1.074 186 E CA 2.186 58.050 56.400 -0.894 0.000 0.930 186 E CB -0.149 29.144 29.700 -0.678 0.000 0.806 186 E HN 0.332 nan 8.360 nan 0.000 0.478 187 K N 0.037 120.347 120.400 -0.149 0.000 2.044 187 K HA -0.238 4.081 4.320 -0.001 0.000 0.210 187 K C 2.084 178.712 176.600 0.046 0.000 1.049 187 K CA 2.123 58.442 56.287 0.054 0.000 0.927 187 K CB -0.063 32.501 32.500 0.105 0.000 0.713 187 K HN 0.262 nan 8.250 nan 0.000 0.443 188 E N -0.426 119.760 120.200 -0.024 0.000 2.152 188 E HA -0.136 4.213 4.350 -0.001 0.000 0.192 188 E C 1.968 178.543 176.600 -0.041 0.000 0.983 188 E CA 0.742 57.136 56.400 -0.009 0.000 0.818 188 E CB -0.033 29.656 29.700 -0.017 0.000 0.758 188 E HN 0.408 nan 8.360 nan 0.000 0.467 189 A N 1.388 124.138 122.820 -0.117 0.000 1.877 189 A HA -0.150 4.170 4.320 -0.001 0.000 0.216 189 A C 2.467 179.986 177.584 -0.108 0.000 1.186 189 A CA 1.450 53.429 52.037 -0.096 0.000 0.620 189 A CB -0.935 17.972 19.000 -0.155 0.000 0.822 189 A HN 0.224 nan 8.150 nan 0.000 0.443 190 V N -0.113 119.676 119.914 -0.208 0.000 2.392 190 V HA -0.215 3.905 4.120 -0.001 0.000 0.249 190 V C 2.313 178.302 176.094 -0.174 0.000 1.059 190 V CA 3.242 65.373 62.300 -0.283 0.000 1.051 190 V CB -1.134 30.354 31.823 -0.558 0.000 0.658 190 V HN 0.604 nan 8.190 nan 0.000 0.455 191 T N 1.384 115.912 114.554 -0.043 0.000 2.614 191 T HA -0.203 4.146 4.350 -0.001 0.000 0.263 191 T C 1.833 176.528 174.700 -0.008 0.000 1.055 191 T CA 2.127 64.260 62.100 0.054 0.000 1.162 191 T CB -0.624 68.315 68.868 0.119 0.000 0.863 191 T HN 0.481 nan 8.240 nan 0.000 0.414 192 L N 1.602 122.819 121.223 -0.010 0.000 2.064 192 L HA -0.098 4.242 4.340 -0.001 0.000 0.216 192 L C 2.390 179.164 176.870 -0.161 0.000 1.077 192 L CA 2.378 57.200 54.840 -0.029 0.000 0.766 192 L CB -1.307 40.766 42.059 0.023 0.000 0.890 192 L HN 0.318 nan 8.230 nan 0.000 0.435 193 G N -0.383 108.341 108.800 -0.126 0.000 2.484 193 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.215 193 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.215 193 G C 1.719 176.498 174.900 -0.200 0.000 1.219 193 G CA 0.934 45.934 45.100 -0.168 0.000 0.791 193 G HN 0.528 nan 8.290 nan 0.000 0.550 194 I N 0.341 120.823 120.570 -0.146 0.000 2.315 194 I HA -0.172 3.998 4.170 -0.001 0.000 0.251 194 I C 2.682 178.738 176.117 -0.103 0.000 1.125 194 I CA 1.872 63.107 61.300 -0.108 0.000 1.392 194 I CB -0.109 37.860 38.000 -0.051 0.000 1.065 194 I HN 0.218 nan 8.210 nan 0.000 0.424 195 K N 0.847 121.177 120.400 -0.117 0.000 2.001 195 K HA -0.184 4.135 4.320 -0.001 0.000 0.208 195 K C 2.142 178.583 176.600 -0.265 0.000 1.048 195 K CA 1.457 57.695 56.287 -0.081 0.000 0.932 195 K CB -0.218 32.293 32.500 0.018 0.000 0.715 195 K HN 0.413 nan 8.250 nan 0.000 0.437 196 A N 1.449 123.830 122.820 -0.732 0.000 1.883 196 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 196 A C 2.078 179.450 177.584 -0.353 0.000 1.186 196 A CA 1.605 52.999 52.037 -1.071 0.000 0.624 196 A CB -0.722 17.646 19.000 -1.052 0.000 0.822 196 A HN 0.424 nan 8.150 nan 0.000 0.444 197 L N -0.327 120.755 121.223 -0.236 0.000 2.046 197 L HA -0.133 4.206 4.340 -0.001 0.000 0.208 197 L C 2.170 179.004 176.870 -0.061 0.000 1.077 197 L CA 2.530 57.297 54.840 -0.122 0.000 0.747 197 L CB -0.593 41.401 42.059 -0.109 0.000 0.896 197 L HN 0.419 nan 8.230 nan 0.000 0.432 198 K N -0.414 119.957 120.400 -0.048 0.000 1.965 198 K HA -0.227 4.092 4.320 -0.001 0.000 0.218 198 K C 2.217 178.840 176.600 0.038 0.000 1.048 198 K CA 2.338 58.627 56.287 0.003 0.000 0.960 198 K CB -0.419 32.095 32.500 0.023 0.000 0.732 198 K HN 0.617 nan 8.250 nan 0.000 0.444 199 S N 0.580 116.336 115.700 0.093 0.000 2.407 199 S HA -0.330 4.139 4.470 -0.001 0.000 0.244 199 S C 2.111 176.770 174.600 0.097 0.000 1.077 199 S CA 2.199 60.485 58.200 0.144 0.000 1.159 199 S CB -1.244 62.148 63.200 0.320 0.000 1.045 199 S HN 0.461 nan 8.310 nan 0.000 0.438 200 S N 1.469 117.219 115.700 0.085 0.000 2.523 200 S HA -0.077 4.393 4.470 -0.001 0.000 0.226 200 S C 1.816 176.435 174.600 0.031 0.000 1.062 200 S CA 1.392 59.623 58.200 0.053 0.000 1.207 200 S CB -0.850 62.365 63.200 0.025 0.000 1.151 200 S HN 0.471 nan 8.310 nan 0.000 0.408 201 L N 1.381 122.612 121.223 0.013 0.000 2.353 201 L HA 0.046 4.386 4.340 -0.001 0.000 0.220 201 L C 1.083 177.961 176.870 0.012 0.000 1.133 201 L CA 1.571 56.415 54.840 0.007 0.000 0.798 201 L CB -1.532 40.524 42.059 -0.005 0.000 0.922 201 L HN 0.401 nan 8.230 nan 0.000 0.445 202 E N 0.273 120.485 120.200 0.020 0.000 2.441 202 E HA -0.110 4.239 4.350 -0.001 0.000 0.210 202 E C 1.566 178.180 176.600 0.024 0.000 1.306 202 E CA 0.001 56.415 56.400 0.022 0.000 1.307 202 E CB -0.424 29.293 29.700 0.028 0.000 1.297 202 E HN 0.338 nan 8.360 nan 0.000 0.440 203 E N -0.299 119.913 120.200 0.020 0.000 2.152 203 E HA -0.063 4.287 4.350 -0.001 0.000 0.192 203 E C 1.079 177.687 176.600 0.014 0.000 0.983 203 E CA 0.784 57.195 56.400 0.018 0.000 0.818 203 E CB 0.030 29.740 29.700 0.016 0.000 0.758 203 E HN 0.303 nan 8.360 nan 0.000 0.467 204 G N 1.071 109.878 108.800 0.012 0.000 3.496 204 G HA2 0.027 3.986 3.960 -0.001 0.000 0.273 204 G HA3 0.027 3.986 3.960 -0.001 0.000 0.273 204 G C 0.571 175.478 174.900 0.011 0.000 1.279 204 G CA 0.527 45.633 45.100 0.010 0.000 1.041 204 G HN 0.280 nan 8.290 nan 0.000 0.539 205 E N 0.481 120.690 120.200 0.014 0.000 4.217 205 E HA -0.357 3.993 4.350 -0.001 0.000 0.199 205 E C 0.657 177.266 176.600 0.015 0.000 1.296 205 E CA 2.111 58.520 56.400 0.015 0.000 2.222 205 E CB -1.381 28.327 29.700 0.013 0.000 1.890 205 E HN 0.538 nan 8.360 nan 0.000 0.299 206 E N 0.346 120.553 120.200 0.012 0.000 2.415 206 E HA 0.077 4.426 4.350 -0.001 0.000 0.260 206 E C 0.978 177.584 176.600 0.010 0.000 1.016 206 E CA 0.389 56.796 56.400 0.011 0.000 0.924 206 E CB 0.257 29.963 29.700 0.009 0.000 0.961 206 E HN 0.400 nan 8.360 nan 0.000 0.459 207 L N 5.211 126.441 121.223 0.011 0.000 2.395 207 L HA 0.027 4.366 4.340 -0.001 0.000 0.218 207 L C 0.759 177.632 176.870 0.005 0.000 1.130 207 L CA 1.239 56.083 54.840 0.007 0.000 0.826 207 L CB -0.808 41.257 42.059 0.011 0.000 0.941 207 L HN 0.760 nan 8.230 nan 0.000 0.451 208 K N -0.635 119.770 120.400 0.008 0.000 1.860 208 K HA -0.247 4.072 4.320 -0.001 0.000 0.320 208 K C -0.214 176.393 176.600 0.011 0.000 1.716 208 K CA 1.661 57.952 56.287 0.008 0.000 0.609 208 K CB -1.786 30.715 32.500 0.003 0.000 0.915 208 K HN 0.375 nan 8.250 nan 0.000 0.766 209 A N 1.724 124.549 122.820 0.009 0.000 2.316 209 A HA 0.581 4.900 4.320 -0.001 0.000 0.324 209 A C -2.524 175.062 177.584 0.003 0.000 1.375 209 A CA -1.201 50.844 52.037 0.013 0.000 0.882 209 A CB 0.852 19.862 19.000 0.016 0.000 1.152 209 A HN 0.283 nan 8.150 nan 0.000 0.512 210 P HA 0.249 nan 4.420 nan 0.000 0.274 210 P C -0.385 176.897 177.300 -0.029 0.000 1.237 210 P CA -0.226 62.859 63.100 -0.026 0.000 0.793 210 P CB 0.741 32.418 31.700 -0.039 0.000 0.977 211 E N 1.797 121.968 120.200 -0.049 0.000 2.145 211 E HA 0.523 4.873 4.350 -0.001 0.000 0.270 211 E C -1.193 175.349 176.600 -0.096 0.000 0.906 211 E CA -0.640 55.730 56.400 -0.049 0.000 0.761 211 E CB 0.606 30.280 29.700 -0.043 0.000 1.116 211 E HN 0.358 nan 8.360 nan 0.000 0.408 212 I N 2.798 123.293 120.570 -0.124 0.000 2.686 212 I HA 0.777 4.946 4.170 -0.001 0.000 0.295 212 I C -1.782 174.191 176.117 -0.240 0.000 1.114 212 I CA -0.501 60.639 61.300 -0.266 0.000 1.038 212 I CB 1.708 39.406 38.000 -0.503 0.000 1.238 212 I HN 0.645 nan 8.210 nan 0.000 0.420 213 A N 4.522 127.232 122.820 -0.184 0.000 2.587 213 A HA 0.899 5.218 4.320 -0.001 0.000 0.293 213 A C -1.201 176.480 177.584 0.161 0.000 1.087 213 A CA -0.167 51.909 52.037 0.064 0.000 0.692 213 A CB 1.908 20.962 19.000 0.090 0.000 1.291 213 A HN 0.910 nan 8.150 nan 0.000 0.407 214 S N 0.050 115.966 115.700 0.360 0.000 2.588 214 S HA 0.817 5.287 4.470 -0.001 0.000 0.269 214 S C -0.996 173.643 174.600 0.064 0.000 1.157 214 S CA -0.505 57.864 58.200 0.283 0.000 0.824 214 S CB 1.199 64.589 63.200 0.318 0.000 1.126 214 S HN 1.749 nan 8.310 nan 0.000 0.464 215 I N 0.707 121.125 120.570 -0.253 0.000 2.894 215 I HA 0.750 4.920 4.170 -0.001 0.000 0.302 215 I C -1.348 174.639 176.117 -0.215 0.000 1.188 215 I CA -0.188 60.850 61.300 -0.436 0.000 1.014 215 I CB 2.343 39.666 38.000 -1.127 0.000 1.242 215 I HN 0.943 nan 8.210 nan 0.000 0.430 216 T N 4.899 119.374 114.554 -0.132 0.000 2.893 216 T HA 0.344 4.694 4.350 -0.001 0.000 0.293 216 T C -0.853 173.807 174.700 -0.066 0.000 1.027 216 T CA -0.357 61.705 62.100 -0.064 0.000 0.988 216 T CB 1.576 70.487 68.868 0.072 0.000 1.043 216 T HN 0.514 nan 8.240 nan 0.000 0.461 217 V N 4.958 124.838 119.914 -0.056 0.000 2.790 217 V HA 0.353 4.472 4.120 -0.001 0.000 0.304 217 V C 1.634 177.734 176.094 0.011 0.000 1.142 217 V CA 2.668 64.958 62.300 -0.017 0.000 1.282 217 V CB 0.276 32.090 31.823 -0.015 0.000 0.877 217 V HN 1.561 nan 8.190 nan 0.000 0.504 218 G N 4.450 113.275 108.800 0.042 0.000 2.254 218 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.225 218 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.225 218 G C 0.070 175.004 174.900 0.057 0.000 1.003 218 G CA 0.321 45.452 45.100 0.051 0.000 0.622 218 G HN 1.427 nan 8.290 nan 0.000 0.507 219 N N -0.532 118.173 118.700 0.009 0.000 3.204 219 N HA 0.470 5.210 4.740 -0.001 0.000 0.285 219 N C -0.597 174.742 175.510 -0.285 0.000 1.536 219 N CA -0.892 52.116 53.050 -0.069 0.000 0.832 219 N CB 0.856 39.311 38.487 -0.055 0.000 1.645 219 N HN 0.280 nan 8.380 nan 0.000 0.586 220 K N -0.610 119.554 120.400 -0.393 0.000 2.120 220 K HA 0.199 4.518 4.320 -0.001 0.000 0.245 220 K C -0.567 175.885 176.600 -0.246 0.000 1.024 220 K CA -0.314 55.651 56.287 -0.538 0.000 0.906 220 K CB 0.324 32.586 32.500 -0.397 0.000 1.051 220 K HN 0.349 nan 8.250 nan 0.000 0.491 221 Y N 1.005 121.183 120.300 -0.203 0.000 2.480 221 Y HA 0.009 4.558 4.550 -0.001 0.000 0.338 221 Y C 0.558 176.443 175.900 -0.024 0.000 1.220 221 Y CA 0.526 58.585 58.100 -0.068 0.000 1.430 221 Y CB 0.675 39.113 38.460 -0.036 0.000 1.311 221 Y HN 0.387 nan 8.280 nan 0.000 0.575 222 R N 4.909 125.568 120.500 0.266 0.000 2.476 222 R HA 0.491 4.830 4.340 -0.001 0.000 0.305 222 R C -1.739 174.730 176.300 0.281 0.000 0.965 222 R CA -0.482 55.734 56.100 0.193 0.000 0.867 222 R CB 0.567 30.937 30.300 0.117 0.000 1.176 222 R HN 0.737 nan 8.270 nan 0.000 0.447 223 I N 5.140 125.828 120.570 0.196 0.000 2.325 223 I HA 0.183 4.352 4.170 -0.001 0.000 0.291 223 I C -0.373 175.893 176.117 0.248 0.000 1.019 223 I CA -0.804 60.618 61.300 0.203 0.000 1.302 223 I CB 0.686 38.744 38.000 0.096 0.000 1.401 223 I HN 0.530 nan 8.210 nan 0.000 0.485 224 Y N 5.262 125.576 120.300 0.023 0.000 2.526 224 Y HA -0.012 4.537 4.550 -0.001 0.000 0.330 224 Y C 0.967 176.884 175.900 0.029 0.000 1.156 224 Y CA -0.827 57.288 58.100 0.024 0.000 1.419 224 Y CB 0.067 38.528 38.460 0.001 0.000 1.250 224 Y HN 0.529 nan 8.280 nan 0.000 0.540 225 D N 2.606 123.077 120.400 0.119 0.000 2.313 225 D HA 0.020 4.659 4.640 -0.001 0.000 0.247 225 D C 0.879 177.240 176.300 0.103 0.000 1.094 225 D CA -0.449 53.600 54.000 0.082 0.000 0.925 225 D CB 1.055 41.876 40.800 0.035 0.000 1.188 225 D HN 0.741 nan 8.370 nan 0.000 0.430 226 Q N 0.529 120.374 119.800 0.075 0.000 2.124 226 Q HA -0.329 4.011 4.340 -0.001 0.000 0.215 226 Q C 1.250 177.298 176.000 0.080 0.000 1.015 226 Q CA 2.406 58.251 55.803 0.069 0.000 0.890 226 Q CB 0.073 28.838 28.738 0.044 0.000 0.966 226 Q HN 0.527 nan 8.270 nan 0.000 0.412 227 E N 0.341 120.579 120.200 0.063 0.000 2.072 227 E HA -0.174 4.175 4.350 -0.001 0.000 0.191 227 E C 1.710 178.363 176.600 0.088 0.000 0.985 227 E CA 1.410 57.843 56.400 0.055 0.000 0.801 227 E CB -0.212 29.504 29.700 0.028 0.000 0.750 227 E HN 0.506 nan 8.360 nan 0.000 0.452 228 E N 0.333 120.602 120.200 0.115 0.000 2.058 228 E HA -0.197 4.152 4.350 -0.001 0.000 0.194 228 E C 2.053 178.916 176.600 0.438 0.000 0.997 228 E CA 1.340 57.861 56.400 0.201 0.000 0.801 228 E CB -0.062 29.705 29.700 0.111 0.000 0.746 228 E HN 0.162 nan 8.360 nan 0.000 0.450 229 V N 0.999 121.143 119.914 0.383 0.000 2.358 229 V HA -0.228 3.891 4.120 -0.001 0.000 0.246 229 V C 2.322 178.609 176.094 0.322 0.000 1.047 229 V CA 2.341 64.874 62.300 0.389 0.000 1.035 229 V CB -0.391 31.550 31.823 0.197 0.000 0.658 229 V HN 0.252 nan 8.190 nan 0.000 0.452 230 K N -0.117 120.395 120.400 0.186 0.000 2.281 230 K HA -0.254 4.066 4.320 -0.001 0.000 0.203 230 K C 2.220 178.869 176.600 0.081 0.000 1.046 230 K CA 1.790 58.143 56.287 0.111 0.000 0.938 230 K CB -0.199 32.340 32.500 0.066 0.000 0.737 230 K HN 0.550 nan 8.250 nan 0.000 0.458 231 K N -0.351 120.090 120.400 0.068 0.000 2.097 231 K HA -0.116 4.203 4.320 -0.001 0.000 0.205 231 K C 1.325 177.777 176.600 -0.248 0.000 1.050 231 K CA 1.289 57.494 56.287 -0.137 0.000 0.938 231 K CB 0.009 32.342 32.500 -0.279 0.000 0.718 231 K HN 0.080 nan 8.250 nan 0.000 0.442 232 F N 0.599 120.570 119.950 0.035 0.000 2.569 232 F HA 0.101 4.627 4.527 -0.001 0.000 0.295 232 F C 1.078 176.885 175.800 0.011 0.000 1.115 232 F CA -0.503 57.511 58.000 0.023 0.000 1.450 232 F CB -0.196 38.821 39.000 0.028 0.000 1.107 232 F HN -0.005 nan 8.300 nan 0.000 0.563 233 L N 0.000 121.336 121.223 0.188 0.000 2.949 233 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 233 L CA 0.000 54.903 54.840 0.105 0.000 0.813 233 L CB 0.000 42.111 42.059 0.087 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502