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 2ps1_1_A DATA FIRST_RESID 2 DATA SEQUENCE IMLEDYQKNF LELAIECQAL RFGSFKLKSG RESPYFFNLG LFNTGKLLSN DATA SEQUENCE LATAYAIAII QSDLKFDVIF GPAYKGIPLA AIVCVKLAEI GGSKFQNIQY DATA SEQUENCE AFNRKEAKDH GEGGIIVGSA LENKRILIID DVMTAGTAIN EAFEIISNAK DATA SEQUENCE GQVVGSIIAL DRQEVVSTDD KEGLSATQTV SKKYGIPVLS IVSLIHIITY DATA SEQUENCE LEGRITAEEK SKIEQYLQTY GASA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.167 176.117 0.083 0.000 1.063 2 I CA 0.000 61.335 61.300 0.059 0.000 1.566 2 I CB 0.000 38.020 38.000 0.033 0.000 1.214 3 M N 2.094 121.742 119.600 0.081 0.000 2.129 3 M HA 0.550 4.905 4.480 -0.207 0.000 0.348 3 M C -0.868 175.472 176.300 0.066 0.000 1.116 3 M CA -0.659 54.682 55.300 0.070 0.000 1.022 3 M CB 1.785 34.415 32.600 0.050 0.000 1.599 3 M HN 0.146 nan 8.290 nan 0.000 0.449 4 L N 3.235 124.491 121.223 0.055 0.000 2.371 4 L HA 0.221 4.437 4.340 -0.207 0.000 0.272 4 L C 0.482 177.329 176.870 -0.039 0.000 1.124 4 L CA 0.221 55.048 54.840 -0.022 0.000 0.816 4 L CB 0.613 42.663 42.059 -0.015 0.000 1.129 4 L HN 0.586 nan 8.230 nan 0.000 0.448 5 E N 1.173 121.312 120.200 -0.102 0.000 2.374 5 E HA 0.018 4.244 4.350 -0.207 0.000 0.260 5 E C 0.037 176.616 176.600 -0.034 0.000 1.101 5 E CA -0.581 55.802 56.400 -0.028 0.000 0.907 5 E CB 0.635 30.362 29.700 0.044 0.000 1.014 5 E HN 0.513 nan 8.360 nan 0.000 0.427 6 D N 0.608 121.044 120.400 0.059 0.000 2.106 6 D HA -0.232 4.283 4.640 -0.207 0.000 0.191 6 D C 1.767 178.108 176.300 0.068 0.000 0.997 6 D CA 1.655 55.695 54.000 0.068 0.000 0.834 6 D CB -0.313 40.543 40.800 0.094 0.000 0.956 6 D HN 0.620 nan 8.370 nan 0.000 0.448 7 Y N 0.336 120.621 120.300 -0.025 0.000 2.421 7 Y HA -0.017 4.407 4.550 -0.210 0.000 0.292 7 Y C 2.018 177.901 175.900 -0.029 0.000 1.136 7 Y CA 0.796 58.880 58.100 -0.026 0.000 1.255 7 Y CB -0.499 37.930 38.460 -0.052 0.000 0.991 7 Y HN -0.025 nan 8.280 nan 0.000 0.552 8 Q N 1.050 120.407 119.800 -0.739 0.000 2.083 8 Q HA -0.104 4.112 4.340 -0.207 0.000 0.198 8 Q C 2.074 177.890 176.000 -0.308 0.000 0.969 8 Q CA 1.588 57.013 55.803 -0.631 0.000 0.838 8 Q CB -0.070 28.259 28.738 -0.681 0.000 0.900 8 Q HN 0.539 nan 8.270 nan 0.000 0.436 9 K N 0.508 120.772 120.400 -0.227 0.000 2.057 9 K HA -0.114 4.082 4.320 -0.207 0.000 0.207 9 K C 1.836 178.347 176.600 -0.148 0.000 1.049 9 K CA 1.250 57.420 56.287 -0.194 0.000 0.931 9 K CB -0.034 32.458 32.500 -0.013 0.000 0.714 9 K HN 0.119 nan 8.250 nan 0.000 0.440 10 N N 0.703 119.381 118.700 -0.036 0.000 2.069 10 N HA -0.183 4.433 4.740 -0.207 0.000 0.191 10 N C 1.610 177.158 175.510 0.064 0.000 1.031 10 N CA 1.123 54.195 53.050 0.037 0.000 0.852 10 N CB -0.441 38.102 38.487 0.093 0.000 1.018 10 N HN 0.093 nan 8.380 nan 0.000 0.423 11 F N 1.292 121.188 119.950 -0.090 0.000 2.102 11 F HA -0.097 4.302 4.527 -0.213 0.000 0.298 11 F C 1.934 177.727 175.800 -0.013 0.000 1.105 11 F CA 0.899 58.879 58.000 -0.034 0.000 1.239 11 F CB -0.399 38.515 39.000 -0.144 0.000 0.991 11 F HN -0.088 nan 8.300 nan 0.000 0.474 12 L N 0.639 121.693 121.223 -0.280 0.000 2.083 12 L HA -0.171 4.045 4.340 -0.207 0.000 0.209 12 L C 2.486 179.156 176.870 -0.334 0.000 1.083 12 L CA 1.569 56.141 54.840 -0.447 0.000 0.752 12 L CB -1.311 40.309 42.059 -0.733 0.000 0.899 12 L HN 0.199 nan 8.230 nan 0.000 0.433 13 E N -0.303 119.739 120.200 -0.263 0.000 2.058 13 E HA -0.215 4.011 4.350 -0.207 0.000 0.194 13 E C 2.300 178.867 176.600 -0.055 0.000 0.997 13 E CA 1.315 57.695 56.400 -0.033 0.000 0.801 13 E CB -0.159 29.561 29.700 0.033 0.000 0.746 13 E HN 0.433 nan 8.360 nan 0.000 0.450 14 L N 0.009 121.178 121.223 -0.090 0.000 2.093 14 L HA -0.129 4.087 4.340 -0.207 0.000 0.208 14 L C 2.605 179.287 176.870 -0.315 0.000 1.085 14 L CA 0.953 55.708 54.840 -0.143 0.000 0.755 14 L CB -0.447 41.609 42.059 -0.006 0.000 0.904 14 L HN 0.063 nan 8.230 nan 0.000 0.435 15 A N 0.326 122.994 122.820 -0.253 0.000 1.940 15 A HA -0.189 4.007 4.320 -0.207 0.000 0.219 15 A C 2.179 179.665 177.584 -0.163 0.000 1.176 15 A CA 1.451 53.359 52.037 -0.215 0.000 0.631 15 A CB -0.469 18.512 19.000 -0.031 0.000 0.814 15 A HN 0.280 nan 8.150 nan 0.000 0.446 16 I N -0.171 120.350 120.570 -0.082 0.000 2.233 16 I HA -0.178 3.868 4.170 -0.207 0.000 0.243 16 I C 2.348 178.427 176.117 -0.063 0.000 1.093 16 I CA 1.360 62.650 61.300 -0.017 0.000 1.380 16 I CB -1.686 36.361 38.000 0.079 0.000 1.067 16 I HN 0.463 nan 8.210 nan 0.000 0.413 17 E N 0.636 120.779 120.200 -0.094 0.000 2.033 17 E HA -0.274 3.951 4.350 -0.207 0.000 0.199 17 E C 2.128 178.638 176.600 -0.149 0.000 1.011 17 E CA 2.221 58.559 56.400 -0.103 0.000 0.815 17 E CB -0.169 29.465 29.700 -0.110 0.000 0.755 17 E HN 0.669 nan 8.360 nan 0.000 0.451 18 C N -0.465 118.679 119.300 -0.260 0.000 2.576 18 C HA 0.209 4.545 4.460 -0.207 0.000 0.267 18 C C 0.756 175.606 174.990 -0.233 0.000 1.364 18 C CA -0.397 58.449 59.018 -0.287 0.000 1.723 18 C CB -0.818 26.638 27.740 -0.474 0.000 1.778 18 C HN 0.394 nan 8.230 nan 0.000 0.572 19 Q N -0.793 118.896 119.800 -0.184 0.000 2.502 19 Q HA -0.264 3.952 4.340 -0.207 0.000 0.273 19 Q C 1.344 177.249 176.000 -0.159 0.000 1.127 19 Q CA 0.542 56.273 55.803 -0.121 0.000 0.952 19 Q CB -1.589 27.109 28.738 -0.067 0.000 1.333 19 Q HN 0.938 nan 8.270 nan 0.000 0.494 20 A N 0.111 122.778 122.820 -0.255 0.000 1.969 20 A HA 0.015 4.210 4.320 -0.207 0.000 0.218 20 A C 1.006 178.393 177.584 -0.329 0.000 1.169 20 A CA 0.717 52.543 52.037 -0.352 0.000 0.635 20 A CB 0.205 18.926 19.000 -0.465 0.000 0.810 20 A HN 0.406 nan 8.150 nan 0.000 0.445 21 L N 0.912 122.058 121.223 -0.128 0.000 2.264 21 L HA 0.404 4.619 4.340 -0.207 0.000 0.289 21 L C -0.411 176.357 176.870 -0.171 0.000 1.044 21 L CA -0.407 54.423 54.840 -0.016 0.000 0.807 21 L CB 0.765 42.885 42.059 0.102 0.000 1.192 21 L HN 0.323 nan 8.230 nan 0.000 0.425 22 R N 4.004 124.367 120.500 -0.229 0.000 2.686 22 R HA 0.520 4.736 4.340 -0.207 0.000 0.283 22 R C -1.616 174.581 176.300 -0.171 0.000 0.978 22 R CA -0.663 55.357 56.100 -0.134 0.000 0.897 22 R CB 2.292 32.652 30.300 0.099 0.000 1.192 22 R HN 0.314 nan 8.270 nan 0.000 0.457 23 F N 0.275 120.415 119.950 0.317 0.000 2.443 23 F HA 0.724 5.129 4.527 -0.204 0.000 0.335 23 F C 1.070 177.062 175.800 0.320 0.000 1.104 23 F CA -0.058 58.145 58.000 0.338 0.000 1.013 23 F CB 2.148 41.267 39.000 0.200 0.000 1.136 23 F HN 0.757 nan 8.300 nan 0.000 0.470 24 G N 0.652 109.736 108.800 0.473 0.000 2.563 24 G HA2 0.328 4.163 3.960 -0.207 0.000 0.068 24 G HA3 0.328 4.163 3.960 -0.207 0.000 0.068 24 G C -1.401 173.472 174.900 -0.045 0.000 1.001 24 G CA -0.282 44.873 45.100 0.091 0.000 1.188 24 G HN 0.684 nan 8.290 nan 0.000 0.512 25 S N -0.083 115.336 115.700 -0.468 0.000 2.736 25 S HA 0.769 5.115 4.470 -0.207 0.000 0.285 25 S C -1.864 172.355 174.600 -0.635 0.000 1.163 25 S CA -0.597 57.407 58.200 -0.326 0.000 1.025 25 S CB 0.219 63.307 63.200 -0.188 0.000 1.030 25 S HN 0.576 nan 8.310 nan 0.000 0.486 26 F N 2.739 122.662 119.950 -0.045 0.000 2.556 26 F HA 0.502 4.906 4.527 -0.205 0.000 0.314 26 F C 0.079 175.839 175.800 -0.067 0.000 1.106 26 F CA -0.883 57.045 58.000 -0.118 0.000 0.911 26 F CB 1.918 40.809 39.000 -0.181 0.000 1.190 26 F HN 0.430 nan 8.300 nan 0.000 0.448 27 K N 4.581 125.032 120.400 0.085 0.000 2.284 27 K HA 0.487 4.683 4.320 -0.207 0.000 0.287 27 K C -0.676 175.979 176.600 0.091 0.000 1.081 27 K CA -0.264 56.066 56.287 0.072 0.000 0.910 27 K CB 0.408 32.928 32.500 0.033 0.000 1.088 27 K HN 0.671 nan 8.250 nan 0.000 0.478 28 L N 3.699 124.990 121.223 0.113 0.000 2.475 28 L HA 0.132 4.347 4.340 -0.207 0.000 0.253 28 L C 1.768 178.696 176.870 0.097 0.000 1.198 28 L CA -0.221 54.700 54.840 0.136 0.000 0.814 28 L CB 0.394 42.504 42.059 0.084 0.000 1.134 28 L HN 0.741 nan 8.230 nan 0.000 0.478 29 K N 0.469 120.931 120.400 0.102 0.000 2.103 29 K HA -0.175 4.020 4.320 -0.207 0.000 0.207 29 K C 1.909 178.543 176.600 0.056 0.000 1.048 29 K CA 1.838 58.172 56.287 0.079 0.000 0.930 29 K CB -0.013 32.535 32.500 0.081 0.000 0.716 29 K HN 0.761 nan 8.250 nan 0.000 0.444 30 S N -1.086 114.638 115.700 0.041 0.000 2.507 30 S HA 0.044 4.390 4.470 -0.207 0.000 0.235 30 S C 1.393 176.009 174.600 0.028 0.000 0.988 30 S CA 0.681 58.896 58.200 0.025 0.000 0.944 30 S CB -0.050 63.147 63.200 -0.005 0.000 0.762 30 S HN 0.578 nan 8.310 nan 0.000 0.526 31 G N 1.122 109.945 108.800 0.038 0.000 2.175 31 G HA2 -0.259 3.577 3.960 -0.207 0.000 0.244 31 G HA3 -0.259 3.577 3.960 -0.207 0.000 0.244 31 G C 0.077 175.011 174.900 0.057 0.000 0.982 31 G CA -0.165 44.965 45.100 0.049 0.000 0.641 31 G HN 0.592 nan 8.290 nan 0.000 0.527 32 R N 0.733 121.245 120.500 0.019 0.000 2.438 32 R HA 0.395 4.611 4.340 -0.207 0.000 0.287 32 R C -0.004 176.375 176.300 0.131 0.000 1.077 32 R CA -0.190 55.918 56.100 0.012 0.000 1.034 32 R CB 0.757 30.894 30.300 -0.272 0.000 0.993 32 R HN 0.345 nan 8.270 nan 0.000 0.459 33 E N 1.534 121.872 120.200 0.231 0.000 1.996 33 E HA 0.043 4.269 4.350 -0.207 0.000 0.280 33 E C -0.682 176.084 176.600 0.277 0.000 1.092 33 E CA -0.061 56.472 56.400 0.222 0.000 0.862 33 E CB 1.251 31.070 29.700 0.198 0.000 1.066 33 E HN 0.311 nan 8.360 nan 0.000 0.396 34 S N 3.766 119.521 115.700 0.092 0.000 2.525 34 S HA 0.346 4.691 4.470 -0.207 0.000 0.290 34 S C -1.770 172.855 174.600 0.042 0.000 1.152 34 S CA -1.766 56.289 58.200 -0.242 0.000 1.072 34 S CB 1.002 63.949 63.200 -0.422 0.000 1.027 34 S HN 0.320 nan 8.310 nan 0.000 0.500 35 P HA 0.145 nan 4.420 nan 0.000 0.249 35 P C -0.620 176.984 177.300 0.506 0.000 1.229 35 P CA 0.356 63.626 63.100 0.284 0.000 0.788 35 P CB -0.366 31.497 31.700 0.271 0.000 1.072 36 Y N -2.453 117.971 120.300 0.207 0.000 2.588 36 Y HA 0.743 5.169 4.550 -0.207 0.000 0.343 36 Y C -1.955 173.892 175.900 -0.090 0.000 1.065 36 Y CA -1.954 56.208 58.100 0.103 0.000 1.038 36 Y CB 1.138 39.597 38.460 -0.001 0.000 1.297 36 Y HN -0.256 nan 8.280 nan 0.000 0.467 37 F N 3.345 122.890 119.950 -0.675 0.000 2.581 37 F HA 0.580 4.981 4.527 -0.210 0.000 0.311 37 F C -2.200 173.362 175.800 -0.398 0.000 1.113 37 F CA -1.242 56.233 58.000 -0.875 0.000 0.935 37 F CB 1.689 39.634 39.000 -1.758 0.000 1.232 37 F HN 0.601 nan 8.300 nan 0.000 0.445 38 F N 6.388 125.841 119.950 -0.828 0.000 2.347 38 F HA 0.429 4.832 4.527 -0.208 0.000 0.366 38 F C -0.751 174.759 175.800 -0.485 0.000 1.107 38 F CA -0.621 57.112 58.000 -0.446 0.000 1.058 38 F CB 0.508 39.353 39.000 -0.259 0.000 1.236 38 F HN 0.409 nan 8.300 nan 0.000 0.456 39 N N 6.093 124.470 118.700 -0.539 0.000 2.546 39 N HA 0.155 4.770 4.740 -0.207 0.000 0.238 39 N C 0.382 175.698 175.510 -0.323 0.000 0.984 39 N CA -0.331 52.555 53.050 -0.274 0.000 0.935 39 N CB 0.987 39.490 38.487 0.028 0.000 1.122 39 N HN 0.686 nan 8.380 nan 0.000 0.510 40 L N 3.065 124.150 121.223 -0.230 0.000 2.456 40 L HA 0.205 4.421 4.340 -0.207 0.000 0.224 40 L C 1.981 178.892 176.870 0.069 0.000 1.148 40 L CA 1.024 55.830 54.840 -0.058 0.000 0.825 40 L CB -0.614 41.451 42.059 0.010 0.000 0.937 40 L HN 0.744 nan 8.230 nan 0.000 0.450 41 G N -1.334 107.478 108.800 0.019 0.000 2.625 41 G HA2 -0.177 3.659 3.960 -0.207 0.000 0.214 41 G HA3 -0.177 3.659 3.960 -0.207 0.000 0.214 41 G C 1.485 176.398 174.900 0.022 0.000 1.132 41 G CA 0.366 45.484 45.100 0.029 0.000 0.782 41 G HN 0.416 nan 8.290 nan 0.000 0.538 42 L N -0.850 120.373 121.223 0.000 0.000 2.446 42 L HA 0.338 4.554 4.340 -0.207 0.000 0.219 42 L C 0.492 177.296 176.870 -0.111 0.000 1.116 42 L CA -0.212 54.583 54.840 -0.075 0.000 0.844 42 L CB 0.115 42.081 42.059 -0.155 0.000 0.970 42 L HN 0.052 nan 8.230 nan 0.000 0.457 43 F N 1.716 121.612 119.950 -0.090 0.000 2.679 43 F HA 0.025 4.426 4.527 -0.209 0.000 0.351 43 F C 1.051 176.837 175.800 -0.025 0.000 1.279 43 F CA -0.246 57.728 58.000 -0.043 0.000 1.227 43 F CB -0.361 38.640 39.000 0.002 0.000 1.623 43 F HN 0.258 nan 8.300 nan 0.000 0.666 44 N N -1.696 117.037 118.700 0.056 0.000 2.159 44 N HA 0.015 4.630 4.740 -0.207 0.000 0.217 44 N C 0.343 175.864 175.510 0.018 0.000 1.223 44 N CA -0.022 53.050 53.050 0.036 0.000 0.896 44 N CB -0.377 38.114 38.487 0.007 0.000 1.064 44 N HN 0.226 nan 8.380 nan 0.000 0.518 45 T N -4.051 110.509 114.554 0.011 0.000 2.816 45 T HA 0.504 4.730 4.350 -0.207 0.000 0.282 45 T C 1.527 176.245 174.700 0.029 0.000 0.993 45 T CA -0.185 61.920 62.100 0.009 0.000 0.994 45 T CB 1.258 70.122 68.868 -0.006 0.000 1.025 45 T HN 0.097 nan 8.240 nan 0.000 0.529 46 G N 0.106 108.918 108.800 0.020 0.000 2.440 46 G HA2 -0.225 3.611 3.960 -0.207 0.000 0.218 46 G HA3 -0.225 3.611 3.960 -0.207 0.000 0.218 46 G C 1.388 176.312 174.900 0.039 0.000 1.154 46 G CA 1.000 46.114 45.100 0.024 0.000 0.767 46 G HN 0.857 nan 8.290 nan 0.000 0.552 47 K N 0.009 120.431 120.400 0.037 0.000 2.026 47 K HA 0.041 4.237 4.320 -0.207 0.000 0.208 47 K C 2.554 179.208 176.600 0.089 0.000 1.048 47 K CA 0.934 57.251 56.287 0.050 0.000 0.929 47 K CB -0.298 32.222 32.500 0.033 0.000 0.713 47 K HN 0.340 nan 8.250 nan 0.000 0.439 48 L N 1.056 122.337 121.223 0.097 0.000 2.046 48 L HA -0.192 4.024 4.340 -0.207 0.000 0.208 48 L C 2.476 179.531 176.870 0.310 0.000 1.077 48 L CA 0.920 55.881 54.840 0.202 0.000 0.747 48 L CB -0.354 41.758 42.059 0.087 0.000 0.896 48 L HN 0.230 nan 8.230 nan 0.000 0.432 49 L N -1.101 120.236 121.223 0.189 0.000 2.012 49 L HA -0.251 3.964 4.340 -0.207 0.000 0.210 49 L C 2.858 179.794 176.870 0.110 0.000 1.073 49 L CA 1.471 56.396 54.840 0.141 0.000 0.748 49 L CB -0.523 41.580 42.059 0.074 0.000 0.891 49 L HN 0.239 nan 8.230 nan 0.000 0.431 50 S N -0.090 115.665 115.700 0.092 0.000 2.368 50 S HA -0.173 4.173 4.470 -0.207 0.000 0.225 50 S C 1.843 176.502 174.600 0.098 0.000 1.030 50 S CA 1.559 59.801 58.200 0.071 0.000 0.999 50 S CB -0.220 63.012 63.200 0.054 0.000 0.844 50 S HN 0.434 nan 8.310 nan 0.000 0.459 51 N N 1.410 120.197 118.700 0.145 0.000 2.120 51 N HA -0.073 4.543 4.740 -0.207 0.000 0.188 51 N C 1.638 177.269 175.510 0.201 0.000 1.024 51 N CA 1.111 54.271 53.050 0.185 0.000 0.852 51 N CB -0.802 37.830 38.487 0.242 0.000 1.003 51 N HN 0.365 nan 8.380 nan 0.000 0.424 52 L N 1.084 122.424 121.223 0.195 0.000 2.017 52 L HA -0.014 4.201 4.340 -0.207 0.000 0.208 52 L C 2.076 179.028 176.870 0.136 0.000 1.073 52 L CA 1.594 56.479 54.840 0.074 0.000 0.745 52 L CB -0.960 41.066 42.059 -0.055 0.000 0.894 52 L HN 0.135 nan 8.230 nan 0.000 0.432 53 A N -1.775 121.115 122.820 0.116 0.000 1.933 53 A HA -0.197 3.999 4.320 -0.207 0.000 0.218 53 A C 2.272 179.900 177.584 0.073 0.000 1.175 53 A CA 2.220 54.310 52.037 0.090 0.000 0.628 53 A CB -1.177 17.835 19.000 0.021 0.000 0.814 53 A HN 0.510 nan 8.150 nan 0.000 0.444 54 T N 0.208 114.798 114.554 0.060 0.000 2.708 54 T HA -0.038 4.188 4.350 -0.207 0.000 0.266 54 T C 2.251 176.960 174.700 0.014 0.000 1.037 54 T CA 1.630 63.749 62.100 0.032 0.000 1.146 54 T CB -0.474 68.425 68.868 0.053 0.000 0.865 54 T HN 0.613 nan 8.240 nan 0.000 0.435 55 A N 0.360 123.200 122.820 0.034 0.000 1.883 55 A HA -0.139 4.057 4.320 -0.207 0.000 0.217 55 A C 2.060 179.569 177.584 -0.125 0.000 1.186 55 A CA 1.666 53.692 52.037 -0.017 0.000 0.624 55 A CB -1.169 17.687 19.000 -0.240 0.000 0.822 55 A HN 0.604 nan 8.150 nan 0.000 0.444 56 Y N -0.262 119.943 120.300 -0.157 0.000 2.145 56 Y HA -0.132 4.307 4.550 -0.185 0.000 0.286 56 Y C 2.979 178.783 175.900 -0.161 0.000 1.145 56 Y CA 1.233 59.237 58.100 -0.160 0.000 1.148 56 Y CB -0.389 37.981 38.460 -0.151 0.000 0.981 56 Y HN 0.349 nan 8.280 nan 0.000 0.507 57 A N 0.221 123.046 122.820 0.009 0.000 1.908 57 A HA -0.202 3.993 4.320 -0.207 0.000 0.218 57 A C 2.197 179.687 177.584 -0.157 0.000 1.181 57 A CA 1.908 53.884 52.037 -0.101 0.000 0.627 57 A CB -1.097 17.838 19.000 -0.109 0.000 0.818 57 A HN 0.508 nan 8.150 nan 0.000 0.445 58 I N -0.316 120.120 120.570 -0.223 0.000 2.179 58 I HA -0.299 3.746 4.170 -0.207 0.000 0.242 58 I C 2.972 178.816 176.117 -0.455 0.000 1.088 58 I CA 1.128 62.192 61.300 -0.394 0.000 1.357 58 I CB -0.324 37.291 38.000 -0.641 0.000 1.051 58 I HN 0.366 nan 8.210 nan 0.000 0.409 59 A N 0.791 123.352 122.820 -0.431 0.000 1.933 59 A HA -0.163 4.033 4.320 -0.207 0.000 0.218 59 A C 2.272 179.805 177.584 -0.086 0.000 1.175 59 A CA 1.501 53.405 52.037 -0.222 0.000 0.628 59 A CB -0.763 18.198 19.000 -0.067 0.000 0.814 59 A HN 0.391 nan 8.150 nan 0.000 0.444 60 I N -0.465 120.072 120.570 -0.054 0.000 2.202 60 I HA -0.221 3.824 4.170 -0.207 0.000 0.242 60 I C 2.260 178.432 176.117 0.093 0.000 1.091 60 I CA 1.186 62.504 61.300 0.030 0.000 1.368 60 I CB -0.292 37.721 38.000 0.021 0.000 1.058 60 I HN 0.279 nan 8.210 nan 0.000 0.410 61 I N 0.302 120.890 120.570 0.030 0.000 2.208 61 I HA -0.350 3.695 4.170 -0.207 0.000 0.245 61 I C 2.691 178.846 176.117 0.063 0.000 1.097 61 I CA 1.466 62.829 61.300 0.106 0.000 1.363 61 I CB -0.436 37.593 38.000 0.049 0.000 1.051 61 I HN 0.352 nan 8.210 nan 0.000 0.413 62 Q N 0.822 120.610 119.800 -0.020 0.000 2.096 62 Q HA -0.254 3.961 4.340 -0.207 0.000 0.204 62 Q C 2.300 178.315 176.000 0.026 0.000 0.982 62 Q CA 2.431 58.221 55.803 -0.021 0.000 0.850 62 Q CB -0.055 28.638 28.738 -0.075 0.000 0.901 62 Q HN 0.609 nan 8.270 nan 0.000 0.422 63 S N -0.363 115.365 115.700 0.047 0.000 2.447 63 S HA -0.122 4.223 4.470 -0.207 0.000 0.233 63 S C 0.382 175.034 174.600 0.086 0.000 1.006 63 S CA 1.006 59.245 58.200 0.066 0.000 0.957 63 S CB -0.001 63.243 63.200 0.074 0.000 0.773 63 S HN 0.484 nan 8.310 nan 0.000 0.507 64 D N -0.054 120.412 120.400 0.111 0.000 3.012 64 D HA -0.140 4.375 4.640 -0.207 0.000 0.222 64 D C -0.253 176.125 176.300 0.131 0.000 1.167 64 D CA 0.782 54.847 54.000 0.108 0.000 0.854 64 D CB -1.829 39.005 40.800 0.058 0.000 1.107 64 D HN 0.522 nan 8.370 nan 0.000 0.421 65 L N 0.708 122.051 121.223 0.201 0.000 2.453 65 L HA 0.101 4.316 4.340 -0.207 0.000 0.272 65 L C 0.365 177.435 176.870 0.333 0.000 1.182 65 L CA 0.421 55.410 54.840 0.248 0.000 0.858 65 L CB 0.519 42.730 42.059 0.255 0.000 1.120 65 L HN -0.169 nan 8.230 nan 0.000 0.474 66 K N 6.786 127.326 120.400 0.234 0.000 2.213 66 K HA 0.551 4.747 4.320 -0.207 0.000 0.270 66 K C -0.946 175.813 176.600 0.265 0.000 1.002 66 K CA -0.228 56.130 56.287 0.118 0.000 0.868 66 K CB 1.445 33.953 32.500 0.013 0.000 1.093 66 K HN 0.586 nan 8.250 nan 0.000 0.454 67 F N -1.183 118.801 119.950 0.056 0.000 2.741 67 F HA 0.423 4.822 4.527 -0.213 0.000 0.313 67 F C -0.216 175.624 175.800 0.067 0.000 1.153 67 F CA -1.004 57.034 58.000 0.063 0.000 0.931 67 F CB 0.931 39.983 39.000 0.087 0.000 1.335 67 F HN 0.227 nan 8.300 nan 0.000 0.460 68 D N 0.286 120.810 120.400 0.207 0.000 2.525 68 D HA 0.224 4.739 4.640 -0.207 0.000 0.248 68 D C -0.172 176.248 176.300 0.200 0.000 1.000 68 D CA 1.071 55.129 54.000 0.095 0.000 0.923 68 D CB 1.437 42.275 40.800 0.063 0.000 1.101 68 D HN 0.208 nan 8.370 nan 0.000 0.493 69 V N 1.865 121.974 119.914 0.324 0.000 2.656 69 V HA 0.373 4.369 4.120 -0.207 0.000 0.307 69 V C -0.405 175.898 176.094 0.347 0.000 1.051 69 V CA -0.945 61.526 62.300 0.285 0.000 0.893 69 V CB 2.973 34.888 31.823 0.154 0.000 0.999 69 V HN -0.008 nan 8.190 nan 0.000 0.426 70 I N 4.604 125.362 120.570 0.312 0.000 2.312 70 I HA 0.525 4.571 4.170 -0.207 0.000 0.290 70 I C -1.272 174.949 176.117 0.173 0.000 1.008 70 I CA -0.444 60.961 61.300 0.174 0.000 1.226 70 I CB 0.642 38.732 38.000 0.149 0.000 1.371 70 I HN 0.667 nan 8.210 nan 0.000 0.468 71 F N 7.257 127.192 119.950 -0.025 0.000 2.426 71 F HA 0.734 5.161 4.527 -0.167 0.000 0.348 71 F C 0.124 175.909 175.800 -0.024 0.000 1.124 71 F CA -0.508 57.477 58.000 -0.025 0.000 1.008 71 F CB 1.420 40.381 39.000 -0.064 0.000 1.139 71 F HN 0.422 nan 8.300 nan 0.000 0.452 72 G N 6.812 115.261 108.800 -0.584 0.000 2.437 72 G HA2 0.541 4.377 3.960 -0.207 0.000 0.315 72 G HA3 0.541 4.377 3.960 -0.207 0.000 0.315 72 G C -3.185 171.341 174.900 -0.624 0.000 1.210 72 G CA -1.772 43.068 45.100 -0.434 0.000 0.943 72 G HN 0.407 nan 8.290 nan 0.000 0.471 73 P HA 0.338 nan 4.420 nan 0.000 0.278 73 P C 0.290 177.484 177.300 -0.176 0.000 1.238 73 P CA -0.222 62.752 63.100 -0.209 0.000 0.794 73 P CB 1.289 33.019 31.700 0.050 0.000 0.955 74 A N 2.707 125.403 122.820 -0.207 0.000 2.531 74 A HA 0.034 4.230 4.320 -0.207 0.000 0.236 74 A C 0.189 177.649 177.584 -0.206 0.000 1.062 74 A CA 0.520 52.337 52.037 -0.368 0.000 0.760 74 A CB -0.598 17.980 19.000 -0.704 0.000 0.995 74 A HN 0.595 nan 8.150 nan 0.000 0.501 75 Y N 1.031 121.321 120.300 -0.016 0.000 2.500 75 Y HA 0.062 4.473 4.550 -0.232 0.000 0.284 75 Y C 2.093 177.943 175.900 -0.083 0.000 1.118 75 Y CA 0.971 59.041 58.100 -0.050 0.000 1.241 75 Y CB -0.003 38.439 38.460 -0.030 0.000 1.171 75 Y HN 0.647 nan 8.280 nan 0.000 0.540 76 K N 0.430 120.891 120.400 0.102 0.000 2.113 76 K HA -0.109 4.086 4.320 -0.207 0.000 0.208 76 K C 2.197 178.771 176.600 -0.042 0.000 1.047 76 K CA 1.303 57.609 56.287 0.031 0.000 0.928 76 K CB -1.033 31.492 32.500 0.042 0.000 0.716 76 K HN 0.383 nan 8.250 nan 0.000 0.446 77 G N 0.186 108.940 108.800 -0.076 0.000 2.471 77 G HA2 -0.174 3.662 3.960 -0.207 0.000 0.219 77 G HA3 -0.174 3.662 3.960 -0.207 0.000 0.219 77 G C 1.491 176.268 174.900 -0.205 0.000 1.125 77 G CA 0.666 45.679 45.100 -0.144 0.000 0.775 77 G HN 0.262 nan 8.290 nan 0.000 0.548 78 I N 1.645 122.069 120.570 -0.243 0.000 2.113 78 I HA -0.099 3.946 4.170 -0.207 0.000 0.238 78 I C 0.200 176.136 176.117 -0.302 0.000 1.070 78 I CA 1.111 62.159 61.300 -0.419 0.000 1.332 78 I CB -1.007 36.588 38.000 -0.675 0.000 1.044 78 I HN 0.115 nan 8.210 nan 0.000 0.402 79 P HA -0.121 nan 4.420 nan 0.000 0.221 79 P C 1.977 179.190 177.300 -0.144 0.000 1.150 79 P CA 1.454 64.461 63.100 -0.154 0.000 0.800 79 P CB -0.018 31.622 31.700 -0.101 0.000 0.787 80 L N -0.242 120.881 121.223 -0.167 0.000 2.017 80 L HA -0.154 4.061 4.340 -0.207 0.000 0.208 80 L C 2.807 179.536 176.870 -0.236 0.000 1.073 80 L CA 1.741 56.434 54.840 -0.245 0.000 0.745 80 L CB -1.368 40.494 42.059 -0.329 0.000 0.894 80 L HN -0.051 nan 8.230 nan 0.000 0.432 81 A N 0.073 122.801 122.820 -0.154 0.000 1.908 81 A HA -0.214 3.981 4.320 -0.207 0.000 0.218 81 A C 2.525 180.123 177.584 0.024 0.000 1.181 81 A CA 1.973 53.993 52.037 -0.027 0.000 0.627 81 A CB -0.752 18.295 19.000 0.078 0.000 0.818 81 A HN 0.429 nan 8.150 nan 0.000 0.445 82 A N 0.668 123.466 122.820 -0.036 0.000 1.858 82 A HA -0.093 4.102 4.320 -0.207 0.000 0.216 82 A C 2.189 179.651 177.584 -0.203 0.000 1.190 82 A CA 1.667 53.548 52.037 -0.260 0.000 0.617 82 A CB -0.851 17.976 19.000 -0.288 0.000 0.827 82 A HN 1.002 nan 8.150 nan 0.000 0.443 83 I N -2.357 118.124 120.570 -0.147 0.000 2.394 83 I HA -0.101 3.944 4.170 -0.207 0.000 0.251 83 I C 1.867 177.925 176.117 -0.099 0.000 1.136 83 I CA 1.504 62.737 61.300 -0.110 0.000 1.425 83 I CB -0.540 37.414 38.000 -0.076 0.000 1.079 83 I HN 0.055 nan 8.210 nan 0.000 0.425 84 V N 0.865 120.704 119.914 -0.125 0.000 2.488 84 V HA -0.225 3.771 4.120 -0.207 0.000 0.246 84 V C 2.883 178.927 176.094 -0.084 0.000 1.046 84 V CA 1.702 63.933 62.300 -0.116 0.000 1.053 84 V CB -0.434 31.272 31.823 -0.195 0.000 0.679 84 V HN 0.772 nan 8.190 nan 0.000 0.458 85 C N -0.065 119.201 119.300 -0.056 0.000 2.413 85 C HA -0.149 4.186 4.460 -0.207 0.000 0.276 85 C C 2.746 177.708 174.990 -0.045 0.000 1.236 85 C CA 1.529 60.539 59.018 -0.012 0.000 1.735 85 C CB -0.815 26.939 27.740 0.023 0.000 2.031 85 C HN 0.405 nan 8.230 nan 0.000 0.474 86 V N 1.181 121.047 119.914 -0.081 0.000 2.287 86 V HA -0.193 3.802 4.120 -0.207 0.000 0.248 86 V C 2.613 178.677 176.094 -0.051 0.000 1.053 86 V CA 2.475 64.734 62.300 -0.068 0.000 1.027 86 V CB -0.803 30.970 31.823 -0.083 0.000 0.646 86 V HN 0.550 nan 8.190 nan 0.000 0.447 87 K N 0.210 120.575 120.400 -0.059 0.000 2.057 87 K HA -0.103 4.092 4.320 -0.207 0.000 0.207 87 K C 1.888 178.444 176.600 -0.074 0.000 1.049 87 K CA 1.607 57.862 56.287 -0.053 0.000 0.931 87 K CB -0.556 31.915 32.500 -0.048 0.000 0.714 87 K HN 0.413 nan 8.250 nan 0.000 0.440 88 L N -0.268 120.881 121.223 -0.122 0.000 2.141 88 L HA -0.068 4.148 4.340 -0.207 0.000 0.209 88 L C 2.303 179.142 176.870 -0.052 0.000 1.094 88 L CA 1.133 55.840 54.840 -0.222 0.000 0.763 88 L CB -0.451 41.326 42.059 -0.470 0.000 0.908 88 L HN 0.248 nan 8.230 nan 0.000 0.437 89 A N -0.563 122.255 122.820 -0.002 0.000 2.014 89 A HA -0.153 4.042 4.320 -0.207 0.000 0.218 89 A C 2.139 179.741 177.584 0.030 0.000 1.163 89 A CA 1.153 53.217 52.037 0.045 0.000 0.652 89 A CB -0.222 18.795 19.000 0.030 0.000 0.808 89 A HN 0.418 nan 8.150 nan 0.000 0.449 90 E N -0.454 119.749 120.200 0.006 0.000 2.076 90 E HA -0.046 4.179 4.350 -0.207 0.000 0.190 90 E C 1.753 178.361 176.600 0.014 0.000 0.979 90 E CA 1.386 57.789 56.400 0.006 0.000 0.807 90 E CB -0.124 29.573 29.700 -0.006 0.000 0.761 90 E HN 0.880 nan 8.360 nan 0.000 0.454 91 I N -3.712 116.864 120.570 0.010 0.000 4.082 91 I HA 0.350 4.396 4.170 -0.207 0.000 0.337 91 I C 1.788 177.939 176.117 0.056 0.000 1.352 91 I CA 0.113 61.423 61.300 0.017 0.000 1.097 91 I CB 0.579 38.575 38.000 -0.005 0.000 1.048 91 I HN -0.086 nan 8.210 nan 0.000 0.393 92 G N 1.244 110.109 108.800 0.108 0.000 2.484 92 G HA2 0.254 4.089 3.960 -0.207 0.000 0.218 92 G HA3 0.254 4.089 3.960 -0.207 0.000 0.218 92 G C 1.374 176.369 174.900 0.158 0.000 1.130 92 G CA 0.869 46.133 45.100 0.272 0.000 0.784 92 G HN 0.717 nan 8.290 nan 0.000 0.543 93 G N -0.177 108.675 108.800 0.086 0.000 5.155 93 G HA2 -0.336 3.499 3.960 -0.207 0.000 0.239 93 G HA3 -0.336 3.499 3.960 -0.207 0.000 0.239 93 G C 1.460 176.373 174.900 0.021 0.000 1.409 93 G CA 1.693 46.818 45.100 0.041 0.000 0.927 93 G HN 1.675 nan 8.290 nan 0.000 0.710 94 S N -0.947 114.753 115.700 0.000 0.000 2.615 94 S HA 0.320 4.666 4.470 -0.207 0.000 0.277 94 S C 1.393 175.936 174.600 -0.095 0.000 1.068 94 S CA 0.864 59.043 58.200 -0.035 0.000 1.315 94 S CB 0.286 63.462 63.200 -0.039 0.000 1.193 94 S HN 0.611 nan 8.310 nan 0.000 0.656 95 K N 0.735 121.044 120.400 -0.152 0.000 2.167 95 K HA 0.221 4.416 4.320 -0.207 0.000 0.203 95 K C -0.120 176.118 176.600 -0.603 0.000 1.052 95 K CA 1.083 57.123 56.287 -0.410 0.000 0.956 95 K CB -0.187 31.978 32.500 -0.557 0.000 0.735 95 K HN 0.455 nan 8.250 nan 0.000 0.451 96 F N 0.905 120.794 119.950 -0.102 0.000 2.855 96 F HA 0.186 4.592 4.527 -0.202 0.000 0.317 96 F C 1.289 177.038 175.800 -0.085 0.000 1.169 96 F CA -0.452 57.470 58.000 -0.130 0.000 1.299 96 F CB 0.712 39.643 39.000 -0.114 0.000 0.962 96 F HN -0.186 nan 8.300 nan 0.000 0.506 97 Q N 0.069 119.887 119.800 0.030 0.000 2.378 97 Q HA 0.017 4.233 4.340 -0.207 0.000 0.205 97 Q C 0.778 176.786 176.000 0.013 0.000 0.954 97 Q CA 0.963 56.780 55.803 0.024 0.000 0.901 97 Q CB -0.294 28.443 28.738 -0.001 0.000 0.981 97 Q HN 0.552 nan 8.270 nan 0.000 0.483 98 N N -0.353 118.343 118.700 -0.007 0.000 2.236 98 N HA 0.162 4.777 4.740 -0.207 0.000 0.196 98 N C 0.242 175.763 175.510 0.018 0.000 1.114 98 N CA -0.188 52.859 53.050 -0.005 0.000 0.859 98 N CB 0.949 39.417 38.487 -0.032 0.000 0.982 98 N HN 0.134 nan 8.380 nan 0.000 0.493 99 I N 1.777 122.373 120.570 0.043 0.000 2.752 99 I HA -0.130 3.915 4.170 -0.207 0.000 0.289 99 I C -0.191 175.993 176.117 0.112 0.000 1.197 99 I CA 0.576 61.922 61.300 0.078 0.000 1.432 99 I CB 0.380 38.458 38.000 0.130 0.000 1.359 99 I HN 0.185 nan 8.210 nan 0.000 0.571 100 Q N 6.361 126.250 119.800 0.149 0.000 2.359 100 Q HA 0.408 4.623 4.340 -0.207 0.000 0.275 100 Q C -1.494 174.670 176.000 0.273 0.000 1.082 100 Q CA -0.727 55.189 55.803 0.188 0.000 0.849 100 Q CB 2.701 31.518 28.738 0.132 0.000 1.377 100 Q HN 0.663 nan 8.270 nan 0.000 0.452 101 Y N -1.165 119.187 120.300 0.087 0.000 2.562 101 Y HA 0.908 5.293 4.550 -0.275 0.000 0.343 101 Y C -1.386 174.574 175.900 0.099 0.000 1.025 101 Y CA -0.980 57.177 58.100 0.096 0.000 1.082 101 Y CB 1.617 40.123 38.460 0.077 0.000 1.264 101 Y HN 0.665 nan 8.280 nan 0.000 0.478 102 A N 2.972 125.653 122.820 -0.232 0.000 2.612 102 A HA 0.791 4.987 4.320 -0.207 0.000 0.293 102 A C -1.842 175.577 177.584 -0.275 0.000 1.075 102 A CA -0.523 51.298 52.037 -0.359 0.000 0.680 102 A CB 1.179 20.166 19.000 -0.022 0.000 1.279 102 A HN 1.304 nan 8.150 nan 0.000 0.411 103 F N -0.197 119.467 119.950 -0.477 0.000 2.741 103 F HA 0.762 5.307 4.527 0.030 0.000 0.313 103 F C -0.823 174.791 175.800 -0.311 0.000 1.153 103 F CA -1.013 56.587 58.000 -0.666 0.000 0.931 103 F CB 1.248 39.972 39.000 -0.461 0.000 1.335 103 F HN 0.642 nan 8.300 nan 0.000 0.460 104 N N 0.934 119.575 118.700 -0.098 0.000 2.384 104 N HA 0.468 5.083 4.740 -0.207 0.000 0.301 104 N C -1.300 174.219 175.510 0.015 0.000 1.133 104 N CA -0.815 52.233 53.050 -0.005 0.000 0.853 104 N CB 2.113 40.686 38.487 0.144 0.000 1.241 104 N HN 0.800 nan 8.380 nan 0.000 0.502 105 R N 0.535 121.014 120.500 -0.035 0.000 2.560 105 R HA 0.142 4.358 4.340 -0.207 0.000 0.270 105 R C 0.785 177.052 176.300 -0.055 0.000 1.074 105 R CA -0.618 55.465 56.100 -0.028 0.000 1.140 105 R CB 0.829 31.117 30.300 -0.020 0.000 1.073 105 R HN 0.540 nan 8.270 nan 0.000 0.527 106 K N 1.002 121.355 120.400 -0.078 0.000 2.148 106 K HA -0.069 4.127 4.320 -0.207 0.000 0.204 106 K C -0.054 176.545 176.600 -0.002 0.000 1.050 106 K CA 1.507 57.768 56.287 -0.044 0.000 0.942 106 K CB 0.248 32.744 32.500 -0.007 0.000 0.724 106 K HN 0.470 nan 8.250 nan 0.000 0.446 107 E N -1.031 119.172 120.200 0.005 0.000 2.293 107 E HA 0.446 4.671 4.350 -0.207 0.000 0.270 107 E C -1.421 175.173 176.600 -0.010 0.000 0.879 107 E CA -0.878 55.527 56.400 0.007 0.000 0.756 107 E CB 1.942 31.657 29.700 0.025 0.000 1.208 107 E HN 0.109 nan 8.360 nan 0.000 0.428 108 A N 2.614 125.424 122.820 -0.018 0.000 2.540 108 A HA 0.008 4.203 4.320 -0.207 0.000 0.239 108 A C 0.236 177.788 177.584 -0.053 0.000 1.061 108 A CA 0.357 52.371 52.037 -0.039 0.000 0.758 108 A CB 0.078 19.058 19.000 -0.033 0.000 0.991 108 A HN 0.522 nan 8.150 nan 0.000 0.502 109 K N 1.723 122.063 120.400 -0.099 0.000 2.349 109 K HA 0.074 4.269 4.320 -0.207 0.000 0.288 109 K C -0.144 176.349 176.600 -0.179 0.000 1.058 109 K CA -0.005 56.170 56.287 -0.186 0.000 0.953 109 K CB 0.428 32.772 32.500 -0.261 0.000 0.997 109 K HN 0.764 nan 8.250 nan 0.000 0.477 110 D N 3.479 123.804 120.400 -0.124 0.000 2.336 110 D HA 0.000 4.516 4.640 -0.207 0.000 0.228 110 D C -0.297 176.049 176.300 0.076 0.000 1.120 110 D CA 0.144 54.145 54.000 0.001 0.000 0.839 110 D CB -0.149 40.694 40.800 0.072 0.000 0.932 110 D HN 0.712 nan 8.370 nan 0.000 0.509 111 H N -4.918 114.152 119.070 -0.000 0.000 2.883 111 H HA 0.588 5.019 4.556 -0.207 0.000 0.277 111 H C 0.888 176.214 175.328 -0.002 0.000 1.451 111 H CA -0.781 55.267 56.048 -0.000 0.000 1.157 111 H CB 0.712 30.476 29.762 0.004 0.000 1.851 111 H HN 0.066 nan 8.280 nan 0.000 0.566 112 G N 0.336 109.222 108.800 0.143 0.000 2.583 112 G HA2 -0.401 3.434 3.960 -0.207 0.000 0.292 112 G HA3 -0.401 3.434 3.960 -0.207 0.000 0.292 112 G C 1.106 176.002 174.900 -0.008 0.000 1.203 112 G CA 0.987 46.126 45.100 0.066 0.000 0.987 112 G HN 1.191 nan 8.290 nan 0.000 0.554 113 E N 2.612 122.787 120.200 -0.040 0.000 2.358 113 E HA 0.296 4.521 4.350 -0.207 0.000 0.195 113 E C 1.450 178.008 176.600 -0.071 0.000 1.010 113 E CA 1.718 58.089 56.400 -0.049 0.000 0.856 113 E CB -0.608 29.062 29.700 -0.051 0.000 0.795 113 E HN 2.469 nan 8.360 nan 0.000 0.504 114 G N 0.547 109.284 108.800 -0.106 0.000 2.796 114 G HA2 0.082 3.918 3.960 -0.207 0.000 0.226 114 G HA3 0.082 3.918 3.960 -0.207 0.000 0.226 114 G C 0.494 175.330 174.900 -0.108 0.000 1.381 114 G CA 0.543 45.577 45.100 -0.110 0.000 0.867 114 G HN 1.187 nan 8.290 nan 0.000 0.552 115 G N -2.286 106.458 108.800 -0.093 0.000 2.796 115 G HA2 0.230 4.065 3.960 -0.207 0.000 0.571 115 G HA3 0.230 4.065 3.960 -0.207 0.000 0.571 115 G C 0.820 175.663 174.900 -0.095 0.000 1.370 115 G CA 0.795 45.843 45.100 -0.087 0.000 0.856 115 G HN 2.347 nan 8.290 nan 0.000 0.538 116 I N -2.383 118.134 120.570 -0.087 0.000 3.939 116 I HA 0.446 4.491 4.170 -0.207 0.000 0.313 116 I C 0.724 176.770 176.117 -0.119 0.000 1.274 116 I CA -0.206 61.044 61.300 -0.083 0.000 1.301 116 I CB 0.109 38.082 38.000 -0.046 0.000 1.105 116 I HN 0.302 nan 8.210 nan 0.000 0.427 117 I N 3.629 124.121 120.570 -0.131 0.000 2.352 117 I HA 0.300 4.346 4.170 -0.207 0.000 0.290 117 I C -0.085 175.841 176.117 -0.319 0.000 1.036 117 I CA -0.404 60.789 61.300 -0.177 0.000 1.336 117 I CB 1.226 39.162 38.000 -0.106 0.000 1.407 117 I HN -0.119 nan 8.210 nan 0.000 0.497 118 V N 5.506 125.059 119.914 -0.602 0.000 2.547 118 V HA 0.899 4.895 4.120 -0.207 0.000 0.299 118 V C 0.699 176.335 176.094 -0.764 0.000 1.040 118 V CA 0.220 62.066 62.300 -0.757 0.000 0.913 118 V CB 1.045 32.115 31.823 -1.255 0.000 0.992 118 V HN 1.128 nan 8.190 nan 0.000 0.449 119 G N 3.429 111.932 108.800 -0.495 0.000 2.601 119 G HA2 -0.175 3.660 3.960 -0.207 0.000 0.224 119 G HA3 -0.175 3.660 3.960 -0.207 0.000 0.224 119 G C 0.144 174.904 174.900 -0.233 0.000 1.171 119 G CA 0.015 44.836 45.100 -0.464 0.000 1.009 119 G HN 1.166 nan 8.290 nan 0.000 0.589 120 S N 0.777 116.365 115.700 -0.186 0.000 2.564 120 S HA 0.608 4.953 4.470 -0.207 0.000 0.278 120 S C 0.871 175.421 174.600 -0.083 0.000 1.333 120 S CA 0.879 59.034 58.200 -0.075 0.000 1.048 120 S CB 0.434 63.627 63.200 -0.012 0.000 0.900 120 S HN 2.109 nan 8.310 nan 0.000 0.505 121 A N 4.646 127.428 122.820 -0.064 0.000 2.462 121 A HA 0.370 4.566 4.320 -0.207 0.000 0.243 121 A C 1.096 178.644 177.584 -0.061 0.000 1.076 121 A CA -0.293 51.704 52.037 -0.067 0.000 0.773 121 A CB -0.059 18.908 19.000 -0.056 0.000 1.010 121 A HN 0.987 nan 8.150 nan 0.000 0.493 122 L N 0.970 122.144 121.223 -0.082 0.000 2.416 122 L HA 0.104 4.319 4.340 -0.207 0.000 0.216 122 L C 1.252 178.065 176.870 -0.095 0.000 1.098 122 L CA 0.202 54.984 54.840 -0.098 0.000 0.840 122 L CB -0.321 41.642 42.059 -0.161 0.000 0.981 122 L HN 0.882 nan 8.230 nan 0.000 0.462 123 E N 1.801 121.950 120.200 -0.085 0.000 2.558 123 E HA -0.166 4.059 4.350 -0.207 0.000 0.255 123 E C 0.064 176.628 176.600 -0.060 0.000 0.968 123 E CA 0.170 56.525 56.400 -0.076 0.000 0.939 123 E CB 0.181 29.843 29.700 -0.063 0.000 0.921 123 E HN 0.234 nan 8.360 nan 0.000 0.477 124 N N 2.368 121.032 118.700 -0.061 0.000 2.753 124 N HA -0.192 4.424 4.740 -0.207 0.000 0.251 124 N C -1.170 174.318 175.510 -0.036 0.000 1.097 124 N CA 1.212 54.235 53.050 -0.045 0.000 0.786 124 N CB -0.918 37.548 38.487 -0.035 0.000 1.137 124 N HN 0.500 nan 8.380 nan 0.000 0.566 125 K N 0.544 120.919 120.400 -0.041 0.000 2.208 125 K HA 0.446 4.641 4.320 -0.207 0.000 0.247 125 K C 0.170 176.762 176.600 -0.014 0.000 0.953 125 K CA -0.638 55.638 56.287 -0.018 0.000 0.837 125 K CB 1.690 34.187 32.500 -0.006 0.000 1.131 125 K HN 0.004 nan 8.250 nan 0.000 0.431 126 R N 1.905 122.423 120.500 0.030 0.000 2.298 126 R HA 0.298 4.513 4.340 -0.207 0.000 0.310 126 R C -0.259 176.102 176.300 0.100 0.000 1.068 126 R CA -0.371 55.764 56.100 0.058 0.000 0.957 126 R CB 0.332 30.696 30.300 0.106 0.000 1.003 126 R HN 0.331 nan 8.270 nan 0.000 0.454 127 I N 4.577 125.158 120.570 0.019 0.000 2.378 127 I HA 0.232 4.277 4.170 -0.207 0.000 0.291 127 I C -0.425 175.652 176.117 -0.066 0.000 0.992 127 I CA -1.073 60.222 61.300 -0.009 0.000 1.154 127 I CB 1.354 39.277 38.000 -0.128 0.000 1.315 127 I HN 0.433 nan 8.210 nan 0.000 0.448 128 L N 7.771 128.906 121.223 -0.148 0.000 2.272 128 L HA 0.542 4.758 4.340 -0.207 0.000 0.289 128 L C -0.439 176.354 176.870 -0.128 0.000 1.032 128 L CA 0.014 54.663 54.840 -0.318 0.000 0.810 128 L CB 0.754 42.253 42.059 -0.934 0.000 1.205 128 L HN 0.377 nan 8.230 nan 0.000 0.422 129 I N 6.415 126.951 120.570 -0.056 0.000 2.371 129 I HA 0.298 4.344 4.170 -0.207 0.000 0.290 129 I C -0.052 176.064 176.117 -0.002 0.000 1.028 129 I CA -0.069 61.264 61.300 0.055 0.000 1.345 129 I CB 1.150 39.206 38.000 0.093 0.000 1.407 129 I HN 0.592 nan 8.210 nan 0.000 0.501 130 I N 6.201 126.758 120.570 -0.022 0.000 2.404 130 I HA 0.450 4.495 4.170 -0.207 0.000 0.293 130 I C -1.026 175.053 176.117 -0.063 0.000 0.992 130 I CA 0.016 61.260 61.300 -0.092 0.000 1.149 130 I CB 1.329 39.181 38.000 -0.247 0.000 1.315 130 I HN 0.558 nan 8.210 nan 0.000 0.446 131 D N 3.728 124.125 120.400 -0.005 0.000 2.626 131 D HA 0.189 4.704 4.640 -0.207 0.000 0.278 131 D C -0.114 176.251 176.300 0.108 0.000 1.211 131 D CA -0.259 53.755 54.000 0.024 0.000 0.903 131 D CB 1.791 42.619 40.800 0.047 0.000 1.408 131 D HN 0.612 nan 8.370 nan 0.000 0.454 132 D N -0.531 119.930 120.400 0.101 0.000 2.110 132 D HA -0.006 4.509 4.640 -0.207 0.000 0.202 132 D C 0.576 176.961 176.300 0.142 0.000 0.975 132 D CA 1.037 55.136 54.000 0.165 0.000 0.839 132 D CB 0.105 40.974 40.800 0.115 0.000 0.996 132 D HN 0.123 nan 8.370 nan 0.000 0.464 133 V N -0.134 119.823 119.914 0.073 0.000 3.114 133 V HA 0.397 4.392 4.120 -0.207 0.000 0.308 133 V C -0.872 175.233 176.094 0.020 0.000 1.168 133 V CA -0.945 61.373 62.300 0.029 0.000 1.015 133 V CB 2.494 34.303 31.823 -0.024 0.000 1.050 133 V HN 0.186 nan 8.190 nan 0.000 0.433 134 M N 1.329 120.937 119.600 0.013 0.000 2.253 134 M HA 0.495 4.850 4.480 -0.207 0.000 0.314 134 M C 0.005 176.315 176.300 0.017 0.000 1.019 134 M CA -0.103 55.211 55.300 0.023 0.000 0.932 134 M CB 2.152 34.775 32.600 0.037 0.000 1.606 134 M HN 0.922 nan 8.290 nan 0.000 0.430 135 T N 2.021 116.585 114.554 0.017 0.000 3.499 135 T HA 0.311 4.537 4.350 -0.207 0.000 0.227 135 T C 1.048 175.766 174.700 0.029 0.000 0.946 135 T CA 0.627 62.738 62.100 0.018 0.000 1.368 135 T CB -0.001 68.864 68.868 -0.005 0.000 1.227 135 T HN 0.734 nan 8.240 nan 0.000 0.398 136 A N 0.013 122.847 122.820 0.024 0.000 2.220 136 A HA 0.582 4.777 4.320 -0.207 0.000 0.211 136 A C 1.781 179.386 177.584 0.035 0.000 1.176 136 A CA 1.000 53.054 52.037 0.029 0.000 0.834 136 A CB -0.450 18.564 19.000 0.024 0.000 0.868 136 A HN 1.029 nan 8.150 nan 0.000 0.488 137 G N -1.627 107.198 108.800 0.042 0.000 2.157 137 G HA2 -0.279 3.557 3.960 -0.207 0.000 0.239 137 G HA3 -0.279 3.557 3.960 -0.207 0.000 0.239 137 G C 0.932 175.871 174.900 0.066 0.000 0.982 137 G CA 0.964 46.097 45.100 0.054 0.000 0.650 137 G HN 0.397 nan 8.290 nan 0.000 0.527 138 T N 0.814 115.403 114.554 0.058 0.000 2.708 138 T HA 0.099 4.324 4.350 -0.207 0.000 0.266 138 T C 2.803 177.548 174.700 0.077 0.000 1.037 138 T CA 2.459 64.596 62.100 0.063 0.000 1.146 138 T CB -0.390 68.510 68.868 0.053 0.000 0.865 138 T HN 1.209 nan 8.240 nan 0.000 0.435 139 A N 1.580 124.445 122.820 0.074 0.000 1.902 139 A HA -0.051 4.144 4.320 -0.207 0.000 0.217 139 A C 2.246 179.891 177.584 0.102 0.000 1.181 139 A CA 1.153 53.239 52.037 0.081 0.000 0.623 139 A CB -0.646 18.397 19.000 0.072 0.000 0.818 139 A HN 0.395 nan 8.150 nan 0.000 0.443 140 I N 0.680 121.315 120.570 0.109 0.000 2.315 140 I HA -0.189 3.857 4.170 -0.207 0.000 0.248 140 I C 1.928 178.144 176.117 0.164 0.000 1.117 140 I CA 1.138 62.518 61.300 0.133 0.000 1.404 140 I CB -1.588 36.492 38.000 0.132 0.000 1.071 140 I HN 0.361 nan 8.210 nan 0.000 0.419 141 N N 1.044 119.846 118.700 0.169 0.000 2.120 141 N HA -0.194 4.422 4.740 -0.207 0.000 0.188 141 N C 1.729 177.340 175.510 0.170 0.000 1.024 141 N CA 1.251 54.421 53.050 0.200 0.000 0.852 141 N CB -0.124 38.459 38.487 0.159 0.000 1.003 141 N HN 0.506 nan 8.380 nan 0.000 0.424 142 E N 0.785 121.060 120.200 0.125 0.000 2.106 142 E HA -0.050 4.176 4.350 -0.207 0.000 0.192 142 E C 1.981 178.636 176.600 0.091 0.000 0.984 142 E CA 0.867 57.327 56.400 0.100 0.000 0.806 142 E CB -0.029 29.720 29.700 0.082 0.000 0.750 142 E HN 0.332 nan 8.360 nan 0.000 0.458 143 A N 0.853 123.740 122.820 0.111 0.000 1.902 143 A HA -0.182 4.014 4.320 -0.207 0.000 0.217 143 A C 1.953 179.502 177.584 -0.059 0.000 1.181 143 A CA 0.955 53.048 52.037 0.092 0.000 0.623 143 A CB -0.728 18.388 19.000 0.193 0.000 0.818 143 A HN 0.320 nan 8.150 nan 0.000 0.443 144 F N 0.593 120.448 119.950 -0.158 0.000 2.095 144 F HA -0.203 4.200 4.527 -0.207 0.000 0.298 144 F C 2.292 177.957 175.800 -0.224 0.000 1.104 144 F CA 2.277 60.106 58.000 -0.286 0.000 1.232 144 F CB -0.116 38.595 39.000 -0.482 0.000 0.987 144 F HN 0.415 nan 8.300 nan 0.000 0.475 145 E N 0.525 120.793 120.200 0.113 0.000 2.051 145 E HA -0.220 4.006 4.350 -0.207 0.000 0.192 145 E C 2.192 178.741 176.600 -0.084 0.000 0.991 145 E CA 1.971 58.401 56.400 0.051 0.000 0.799 145 E CB -0.392 29.360 29.700 0.087 0.000 0.748 145 E HN 0.545 nan 8.360 nan 0.000 0.449 146 I N 0.552 121.058 120.570 -0.106 0.000 2.151 146 I HA -0.320 3.725 4.170 -0.207 0.000 0.243 146 I C 2.300 178.241 176.117 -0.293 0.000 1.080 146 I CA 1.271 62.476 61.300 -0.158 0.000 1.339 146 I CB -0.278 37.656 38.000 -0.111 0.000 1.039 146 I HN 0.239 nan 8.210 nan 0.000 0.409 147 I N -0.365 119.930 120.570 -0.458 0.000 2.252 147 I HA -0.281 3.764 4.170 -0.207 0.000 0.245 147 I C 2.766 178.629 176.117 -0.423 0.000 1.102 147 I CA 1.343 62.315 61.300 -0.547 0.000 1.385 147 I CB -0.369 37.206 38.000 -0.710 0.000 1.064 147 I HN 0.206 nan 8.210 nan 0.000 0.414 148 S N 1.221 116.663 115.700 -0.430 0.000 2.370 148 S HA -0.204 4.141 4.470 -0.207 0.000 0.226 148 S C 1.912 176.407 174.600 -0.175 0.000 1.033 148 S CA 1.831 59.851 58.200 -0.301 0.000 1.011 148 S CB -0.331 62.746 63.200 -0.205 0.000 0.852 148 S HN 0.404 nan 8.310 nan 0.000 0.457 149 N N 1.706 120.318 118.700 -0.146 0.000 2.223 149 N HA 0.040 4.656 4.740 -0.207 0.000 0.185 149 N C 1.491 176.933 175.510 -0.113 0.000 1.016 149 N CA 1.205 54.194 53.050 -0.102 0.000 0.863 149 N CB -0.642 37.797 38.487 -0.079 0.000 0.983 149 N HN 0.542 nan 8.380 nan 0.000 0.429 150 A N 0.165 122.891 122.820 -0.156 0.000 2.251 150 A HA 0.152 4.347 4.320 -0.207 0.000 0.209 150 A C 0.582 178.083 177.584 -0.139 0.000 1.187 150 A CA 0.127 52.075 52.037 -0.147 0.000 0.823 150 A CB 0.004 18.895 19.000 -0.181 0.000 0.846 150 A HN 0.109 nan 8.150 nan 0.000 0.486 151 K N -1.808 118.506 120.400 -0.144 0.000 3.281 151 K HA -0.143 4.053 4.320 -0.207 0.000 0.295 151 K C 0.544 177.061 176.600 -0.138 0.000 1.233 151 K CA 0.859 57.072 56.287 -0.123 0.000 0.866 151 K CB -2.202 30.246 32.500 -0.085 0.000 1.265 151 K HN 0.713 nan 8.250 nan 0.000 0.482 152 G N 0.185 108.870 108.800 -0.191 0.000 2.504 152 G HA2 0.399 4.234 3.960 -0.207 0.000 0.288 152 G HA3 0.399 4.234 3.960 -0.207 0.000 0.288 152 G C -1.018 173.743 174.900 -0.231 0.000 1.182 152 G CA -0.458 44.523 45.100 -0.198 0.000 0.894 152 G HN 0.115 nan 8.290 nan 0.000 0.521 153 Q N 0.411 120.100 119.800 -0.186 0.000 2.341 153 Q HA 0.392 4.607 4.340 -0.207 0.000 0.268 153 Q C -0.886 175.003 176.000 -0.186 0.000 1.013 153 Q CA -0.556 55.140 55.803 -0.179 0.000 0.798 153 Q CB 1.795 30.482 28.738 -0.085 0.000 1.253 153 Q HN 0.293 nan 8.270 nan 0.000 0.457 154 V N 4.915 124.653 119.914 -0.294 0.000 2.508 154 V HA 0.034 4.029 4.120 -0.207 0.000 0.281 154 V C 1.065 177.136 176.094 -0.039 0.000 1.041 154 V CA 0.163 62.333 62.300 -0.217 0.000 1.016 154 V CB 0.959 32.571 31.823 -0.351 0.000 0.984 154 V HN 0.764 nan 8.190 nan 0.000 0.478 155 V N 1.672 121.580 119.914 -0.010 0.000 3.605 155 V HA 0.792 4.788 4.120 -0.207 0.000 0.284 155 V C 0.629 176.747 176.094 0.040 0.000 1.386 155 V CA 0.701 63.025 62.300 0.040 0.000 1.053 155 V CB 0.066 31.930 31.823 0.068 0.000 0.857 155 V HN 1.032 nan 8.190 nan 0.000 0.436 156 G N -0.770 108.034 108.800 0.006 0.000 2.356 156 G HA2 0.502 4.338 3.960 -0.207 0.000 0.294 156 G HA3 0.502 4.338 3.960 -0.207 0.000 0.294 156 G C -1.596 173.290 174.900 -0.023 0.000 1.423 156 G CA 0.174 45.275 45.100 0.002 0.000 0.806 156 G HN 0.553 nan 8.290 nan 0.000 0.527 157 S N -1.119 114.581 115.700 -0.000 0.000 2.549 157 S HA 0.806 5.151 4.470 -0.207 0.000 0.280 157 S C -1.366 173.238 174.600 0.007 0.000 1.109 157 S CA -0.600 57.603 58.200 0.006 0.000 0.905 157 S CB 1.484 64.718 63.200 0.057 0.000 1.081 157 S HN 1.236 nan 8.310 nan 0.000 0.477 158 I N 5.248 125.826 120.570 0.014 0.000 2.533 158 I HA 0.665 4.710 4.170 -0.207 0.000 0.290 158 I C -1.195 175.005 176.117 0.138 0.000 1.056 158 I CA -1.050 60.289 61.300 0.064 0.000 1.057 158 I CB 1.351 39.401 38.000 0.083 0.000 1.240 158 I HN 0.803 nan 8.210 nan 0.000 0.423 159 I N 4.028 124.669 120.570 0.117 0.000 2.892 159 I HA 0.733 4.778 4.170 -0.207 0.000 0.306 159 I C 0.537 176.639 176.117 -0.025 0.000 1.078 159 I CA -0.777 60.601 61.300 0.129 0.000 1.032 159 I CB 2.064 40.100 38.000 0.060 0.000 1.229 159 I HN 0.574 nan 8.210 nan 0.000 0.435 160 A N 3.447 126.229 122.820 -0.064 0.000 1.872 160 A HA 0.171 4.367 4.320 -0.207 0.000 0.214 160 A C 0.763 178.192 177.584 -0.258 0.000 1.187 160 A CA 1.182 52.999 52.037 -0.367 0.000 0.614 160 A CB -0.166 18.756 19.000 -0.130 0.000 0.826 160 A HN 0.639 nan 8.150 nan 0.000 0.442 161 L N 0.337 121.473 121.223 -0.144 0.000 2.343 161 L HA 0.480 4.696 4.340 -0.207 0.000 0.278 161 L C -1.408 175.412 176.870 -0.083 0.000 0.996 161 L CA -0.744 53.979 54.840 -0.194 0.000 0.831 161 L CB 1.721 43.541 42.059 -0.397 0.000 1.232 161 L HN 0.150 nan 8.230 nan 0.000 0.413 162 D N 3.980 124.348 120.400 -0.053 0.000 2.365 162 D HA 0.191 4.706 4.640 -0.207 0.000 0.237 162 D C 0.830 177.138 176.300 0.014 0.000 1.190 162 D CA -0.001 53.995 54.000 -0.007 0.000 0.867 162 D CB 0.923 41.727 40.800 0.007 0.000 1.050 162 D HN 0.573 nan 8.370 nan 0.000 0.491 163 R N 2.366 122.891 120.500 0.041 0.000 2.316 163 R HA -0.002 4.214 4.340 -0.207 0.000 0.202 163 R C 0.375 176.753 176.300 0.130 0.000 1.029 163 R CA 0.196 56.364 56.100 0.114 0.000 1.018 163 R CB -0.037 30.329 30.300 0.110 0.000 0.888 163 R HN 0.592 nan 8.270 nan 0.000 0.471 164 Q N 0.312 120.160 119.800 0.079 0.000 2.468 164 Q HA -0.208 4.007 4.340 -0.207 0.000 0.289 164 Q C -1.044 175.015 176.000 0.099 0.000 1.299 164 Q CA 0.902 56.747 55.803 0.069 0.000 0.838 164 Q CB -1.273 27.492 28.738 0.044 0.000 1.195 164 Q HN 0.488 nan 8.270 nan 0.000 0.456 165 E N -0.089 120.176 120.200 0.109 0.000 2.222 165 E HA 0.523 4.749 4.350 -0.207 0.000 0.267 165 E C 0.214 176.866 176.600 0.087 0.000 0.963 165 E CA -0.576 55.898 56.400 0.124 0.000 0.837 165 E CB 1.708 31.498 29.700 0.151 0.000 1.183 165 E HN 0.181 nan 8.360 nan 0.000 0.403 166 V N -0.313 119.658 119.914 0.095 0.000 3.003 166 V HA 0.045 4.041 4.120 -0.207 0.000 0.305 166 V C 1.155 177.289 176.094 0.067 0.000 1.078 166 V CA -0.463 61.879 62.300 0.070 0.000 1.083 166 V CB 1.074 32.937 31.823 0.066 0.000 1.039 166 V HN 0.605 nan 8.190 nan 0.000 0.481 167 V N 1.922 121.862 119.914 0.043 0.000 2.295 167 V HA -0.036 3.960 4.120 -0.207 0.000 0.246 167 V C 1.297 177.421 176.094 0.049 0.000 1.049 167 V CA 2.333 64.654 62.300 0.035 0.000 1.024 167 V CB -0.145 31.685 31.823 0.012 0.000 0.648 167 V HN 1.170 nan 8.190 nan 0.000 0.447 168 S N -1.531 114.199 115.700 0.050 0.000 2.541 168 S HA 0.284 4.630 4.470 -0.207 0.000 0.271 168 S C 0.819 175.450 174.600 0.051 0.000 1.133 168 S CA 0.092 58.328 58.200 0.059 0.000 0.876 168 S CB 1.973 65.194 63.200 0.035 0.000 1.105 168 S HN 0.495 nan 8.310 nan 0.000 0.470 169 T N 0.028 114.614 114.554 0.053 0.000 3.051 169 T HA 0.015 4.241 4.350 -0.207 0.000 0.269 169 T C 0.602 175.296 174.700 -0.011 0.000 1.127 169 T CA 1.144 63.244 62.100 0.001 0.000 1.107 169 T CB -0.358 68.478 68.868 -0.053 0.000 0.898 169 T HN 0.603 nan 8.240 nan 0.000 0.517 170 D N 1.207 121.608 120.400 0.002 0.000 2.354 170 D HA 0.065 4.581 4.640 -0.207 0.000 0.209 170 D C -0.258 176.038 176.300 -0.006 0.000 1.015 170 D CA 0.130 54.127 54.000 -0.005 0.000 0.867 170 D CB -0.047 40.753 40.800 -0.001 0.000 0.933 170 D HN 0.413 nan 8.370 nan 0.000 0.520 171 D N 1.197 121.596 120.400 -0.002 0.000 2.450 171 D HA -0.006 4.509 4.640 -0.207 0.000 0.247 171 D C 1.244 177.538 176.300 -0.010 0.000 1.162 171 D CA 0.202 54.198 54.000 -0.007 0.000 0.879 171 D CB 1.311 42.109 40.800 -0.004 0.000 1.163 171 D HN -0.233 nan 8.370 nan 0.000 0.472 172 K N 1.632 122.025 120.400 -0.012 0.000 2.103 172 K HA -0.089 4.107 4.320 -0.207 0.000 0.204 172 K C 1.564 178.157 176.600 -0.012 0.000 1.052 172 K CA 0.867 57.146 56.287 -0.013 0.000 0.945 172 K CB 0.101 32.593 32.500 -0.013 0.000 0.722 172 K HN 0.225 nan 8.250 nan 0.000 0.443 173 E N -0.783 119.409 120.200 -0.013 0.000 2.285 173 E HA 0.032 4.257 4.350 -0.207 0.000 0.194 173 E C 0.602 177.197 176.600 -0.009 0.000 0.997 173 E CA 0.919 57.312 56.400 -0.012 0.000 0.845 173 E CB 0.116 29.807 29.700 -0.014 0.000 0.782 173 E HN 0.354 nan 8.360 nan 0.000 0.491 174 G N 0.270 109.066 108.800 -0.007 0.000 2.160 174 G HA2 -0.286 3.549 3.960 -0.207 0.000 0.244 174 G HA3 -0.286 3.549 3.960 -0.207 0.000 0.244 174 G C -0.046 174.855 174.900 0.002 0.000 1.022 174 G CA 0.376 45.475 45.100 -0.003 0.000 0.741 174 G HN 0.209 nan 8.290 nan 0.000 0.508 175 L N 1.372 122.594 121.223 -0.002 0.000 2.426 175 L HA 0.436 4.652 4.340 -0.207 0.000 0.271 175 L C 1.626 178.501 176.870 0.008 0.000 1.169 175 L CA 0.073 54.912 54.840 -0.000 0.000 0.836 175 L CB 0.890 42.943 42.059 -0.010 0.000 1.112 175 L HN 0.493 nan 8.230 nan 0.000 0.465 176 S N 1.763 117.471 115.700 0.013 0.000 2.596 176 S HA 0.237 4.582 4.470 -0.207 0.000 0.260 176 S C 1.168 175.779 174.600 0.019 0.000 1.336 176 S CA -0.173 58.041 58.200 0.024 0.000 0.993 176 S CB 1.332 64.548 63.200 0.027 0.000 0.923 176 S HN 0.703 nan 8.310 nan 0.000 0.567 177 A N 1.511 124.348 122.820 0.028 0.000 1.883 177 A HA -0.096 4.099 4.320 -0.207 0.000 0.217 177 A C 2.499 180.096 177.584 0.022 0.000 1.186 177 A CA 2.432 54.484 52.037 0.024 0.000 0.624 177 A CB -2.184 16.837 19.000 0.035 0.000 0.822 177 A HN 1.215 nan 8.150 nan 0.000 0.444 178 T N -2.224 112.348 114.554 0.029 0.000 2.746 178 T HA -0.221 4.005 4.350 -0.207 0.000 0.267 178 T C 1.895 176.609 174.700 0.023 0.000 1.039 178 T CA 1.644 63.764 62.100 0.032 0.000 1.142 178 T CB -0.465 68.422 68.868 0.032 0.000 0.866 178 T HN 0.607 nan 8.240 nan 0.000 0.444 179 Q N 0.560 120.368 119.800 0.013 0.000 2.079 179 Q HA -0.046 4.170 4.340 -0.207 0.000 0.200 179 Q C 2.679 178.670 176.000 -0.016 0.000 0.974 179 Q CA 1.807 57.612 55.803 0.003 0.000 0.840 179 Q CB -0.417 28.322 28.738 0.002 0.000 0.898 179 Q HN 0.578 nan 8.270 nan 0.000 0.430 180 T N 0.408 114.947 114.554 -0.024 0.000 2.708 180 T HA -0.115 4.110 4.350 -0.207 0.000 0.266 180 T C 2.021 176.660 174.700 -0.103 0.000 1.037 180 T CA 1.241 63.306 62.100 -0.060 0.000 1.146 180 T CB -0.270 68.567 68.868 -0.053 0.000 0.865 180 T HN 0.036 nan 8.240 nan 0.000 0.435 181 V N 1.275 121.152 119.914 -0.062 0.000 2.295 181 V HA -0.186 3.810 4.120 -0.207 0.000 0.246 181 V C 2.745 178.830 176.094 -0.015 0.000 1.049 181 V CA 2.001 64.272 62.300 -0.050 0.000 1.024 181 V CB -0.837 31.037 31.823 0.085 0.000 0.648 181 V HN 0.498 nan 8.190 nan 0.000 0.447 182 S N -0.716 114.995 115.700 0.018 0.000 2.359 182 S HA -0.309 4.036 4.470 -0.207 0.000 0.224 182 S C 2.150 176.749 174.600 -0.001 0.000 1.035 182 S CA 2.362 60.583 58.200 0.035 0.000 1.018 182 S CB -0.278 62.940 63.200 0.030 0.000 0.876 182 S HN 0.601 nan 8.310 nan 0.000 0.448 183 K N 0.621 120.995 120.400 -0.043 0.000 2.097 183 K HA -0.059 4.137 4.320 -0.207 0.000 0.205 183 K C 2.333 178.861 176.600 -0.119 0.000 1.050 183 K CA 1.276 57.526 56.287 -0.061 0.000 0.938 183 K CB -0.210 32.254 32.500 -0.059 0.000 0.718 183 K HN 0.316 nan 8.250 nan 0.000 0.442 184 K N -0.552 119.709 120.400 -0.232 0.000 2.057 184 K HA -0.170 4.026 4.320 -0.207 0.000 0.207 184 K C 1.190 177.518 176.600 -0.455 0.000 1.049 184 K CA 1.593 57.618 56.287 -0.437 0.000 0.931 184 K CB -0.009 32.049 32.500 -0.738 0.000 0.714 184 K HN 0.179 nan 8.250 nan 0.000 0.440 185 Y N -0.847 119.368 120.300 -0.141 0.000 2.444 185 Y HA 0.287 4.714 4.550 -0.205 0.000 0.249 185 Y C 1.037 176.927 175.900 -0.017 0.000 1.134 185 Y CA 0.060 58.077 58.100 -0.139 0.000 1.261 185 Y CB 0.851 39.175 38.460 -0.226 0.000 1.143 185 Y HN 0.273 nan 8.280 nan 0.000 0.523 186 G N 1.842 110.701 108.800 0.098 0.000 2.246 186 G HA2 -0.283 3.552 3.960 -0.207 0.000 0.273 186 G HA3 -0.283 3.552 3.960 -0.207 0.000 0.273 186 G C 0.001 174.963 174.900 0.102 0.000 1.055 186 G CA 0.573 45.721 45.100 0.080 0.000 0.851 186 G HN 0.511 nan 8.290 nan 0.000 0.500 187 I N -3.337 117.306 120.570 0.121 0.000 2.785 187 I HA 0.806 4.851 4.170 -0.207 0.000 0.302 187 I C -2.597 173.572 176.117 0.086 0.000 1.069 187 I CA -3.507 57.860 61.300 0.112 0.000 1.045 187 I CB 2.219 40.307 38.000 0.146 0.000 1.236 187 I HN -0.131 nan 8.210 nan 0.000 0.429 188 P HA 0.209 nan 4.420 nan 0.000 0.271 188 P C -0.830 176.504 177.300 0.056 0.000 1.216 188 P CA -0.211 62.923 63.100 0.057 0.000 0.771 188 P CB 1.067 32.798 31.700 0.051 0.000 0.864 189 V N 4.973 124.918 119.914 0.051 0.000 2.350 189 V HA 0.287 4.282 4.120 -0.207 0.000 0.285 189 V C 0.267 176.384 176.094 0.038 0.000 1.014 189 V CA -0.451 61.878 62.300 0.049 0.000 0.831 189 V CB 0.767 32.624 31.823 0.057 0.000 1.000 189 V HN 0.370 nan 8.190 nan 0.000 0.433 190 L N 4.294 125.536 121.223 0.031 0.000 2.360 190 L HA 0.834 5.049 4.340 -0.207 0.000 0.271 190 L C 0.299 177.175 176.870 0.011 0.000 1.057 190 L CA -0.177 54.677 54.840 0.023 0.000 0.803 190 L CB 1.926 43.997 42.059 0.020 0.000 1.207 190 L HN 0.761 nan 8.230 nan 0.000 0.445 191 S N -0.022 115.673 115.700 -0.009 0.000 2.536 191 S HA 0.523 4.869 4.470 -0.207 0.000 0.271 191 S C 0.418 174.947 174.600 -0.118 0.000 1.134 191 S CA -0.846 57.317 58.200 -0.062 0.000 0.897 191 S CB 1.495 64.673 63.200 -0.037 0.000 1.094 191 S HN 0.521 nan 8.310 nan 0.000 0.473 192 I N 1.203 121.607 120.570 -0.277 0.000 2.163 192 I HA -0.007 4.039 4.170 -0.207 0.000 0.240 192 I C 0.735 176.621 176.117 -0.384 0.000 1.081 192 I CA 1.176 62.242 61.300 -0.391 0.000 1.353 192 I CB -0.152 37.336 38.000 -0.852 0.000 1.054 192 I HN 0.701 nan 8.210 nan 0.000 0.407 193 V N -3.553 116.191 119.914 -0.284 0.000 3.130 193 V HA 0.626 4.622 4.120 -0.207 0.000 0.310 193 V C -0.531 175.593 176.094 0.050 0.000 1.158 193 V CA -0.769 61.461 62.300 -0.118 0.000 1.029 193 V CB 1.748 33.515 31.823 -0.094 0.000 1.057 193 V HN 0.010 nan 8.190 nan 0.000 0.436 194 S N 0.689 116.581 115.700 0.320 0.000 2.689 194 S HA 0.593 4.939 4.470 -0.207 0.000 0.306 194 S C 0.569 175.159 174.600 -0.017 0.000 1.104 194 S CA -0.307 57.933 58.200 0.067 0.000 0.973 194 S CB 1.647 64.828 63.200 -0.031 0.000 1.121 194 S HN 1.070 nan 8.310 nan 0.000 0.523 195 L N 1.792 122.987 121.223 -0.047 0.000 2.081 195 L HA -0.065 4.151 4.340 -0.207 0.000 0.212 195 L C 1.926 178.737 176.870 -0.098 0.000 1.080 195 L CA 1.715 56.511 54.840 -0.072 0.000 0.754 195 L CB -0.720 41.322 42.059 -0.028 0.000 0.893 195 L HN 0.783 nan 8.230 nan 0.000 0.433 196 I N -0.705 119.774 120.570 -0.152 0.000 2.264 196 I HA -0.336 3.710 4.170 -0.207 0.000 0.248 196 I C 2.263 178.274 176.117 -0.177 0.000 1.111 196 I CA 1.823 63.007 61.300 -0.192 0.000 1.382 196 I CB -0.395 37.449 38.000 -0.260 0.000 1.060 196 I HN 0.475 nan 8.210 nan 0.000 0.418 197 H N -0.473 118.583 119.070 -0.024 0.000 2.395 197 H HA -0.009 4.423 4.556 -0.208 0.000 0.299 197 H C 2.282 177.622 175.328 0.021 0.000 1.070 197 H CA 1.728 57.768 56.048 -0.013 0.000 1.356 197 H CB -0.137 29.589 29.762 -0.059 0.000 1.401 197 H HN 0.314 nan 8.280 nan 0.000 0.524 198 I N 0.422 121.046 120.570 0.090 0.000 2.142 198 I HA -0.261 3.785 4.170 -0.207 0.000 0.240 198 I C 1.999 178.180 176.117 0.107 0.000 1.078 198 I CA 1.343 62.690 61.300 0.080 0.000 1.343 198 I CB -0.237 37.750 38.000 -0.022 0.000 1.046 198 I HN 0.231 nan 8.210 nan 0.000 0.405 199 I N 0.679 121.270 120.570 0.035 0.000 2.163 199 I HA -0.312 3.733 4.170 -0.207 0.000 0.243 199 I C 2.726 178.868 176.117 0.041 0.000 1.085 199 I CA 2.153 63.466 61.300 0.022 0.000 1.347 199 I CB -0.650 37.339 38.000 -0.018 0.000 1.044 199 I HN 0.412 nan 8.210 nan 0.000 0.408 200 T N -2.134 112.454 114.554 0.057 0.000 2.951 200 T HA -0.218 4.008 4.350 -0.207 0.000 0.268 200 T C 1.802 176.561 174.700 0.098 0.000 1.073 200 T CA 0.890 63.028 62.100 0.063 0.000 1.134 200 T CB -0.613 68.293 68.868 0.065 0.000 0.884 200 T HN 0.422 nan 8.240 nan 0.000 0.479 201 Y N 1.438 121.754 120.300 0.027 0.000 2.243 201 Y HA 0.296 4.723 4.550 -0.205 0.000 0.293 201 Y C 1.766 177.680 175.900 0.023 0.000 1.124 201 Y CA 0.587 58.703 58.100 0.026 0.000 1.159 201 Y CB -0.280 38.197 38.460 0.029 0.000 1.008 201 Y HN 0.099 nan 8.280 nan 0.000 0.527 202 L N 0.985 122.245 121.223 0.062 0.000 2.552 202 L HA -0.057 4.159 4.340 -0.207 0.000 0.227 202 L C 2.227 179.058 176.870 -0.066 0.000 1.146 202 L CA 1.154 55.987 54.840 -0.012 0.000 0.858 202 L CB -0.794 41.341 42.059 0.127 0.000 0.969 202 L HN 0.323 nan 8.230 nan 0.000 0.451 203 E N 0.068 120.232 120.200 -0.060 0.000 2.114 203 E HA -0.264 3.962 4.350 -0.207 0.000 0.199 203 E C 2.155 178.709 176.600 -0.077 0.000 1.008 203 E CA 1.346 57.712 56.400 -0.057 0.000 0.810 203 E CB -0.195 29.482 29.700 -0.039 0.000 0.739 203 E HN 0.533 nan 8.360 nan 0.000 0.456 204 G N 0.460 109.191 108.800 -0.116 0.000 2.471 204 G HA2 -0.204 3.631 3.960 -0.207 0.000 0.219 204 G HA3 -0.204 3.631 3.960 -0.207 0.000 0.219 204 G C 0.653 175.499 174.900 -0.090 0.000 1.125 204 G CA 0.742 45.778 45.100 -0.108 0.000 0.775 204 G HN 0.235 nan 8.290 nan 0.000 0.548 205 R N -1.337 119.108 120.500 -0.092 0.000 2.593 205 R HA 0.647 4.862 4.340 -0.207 0.000 0.258 205 R C -1.123 175.148 176.300 -0.050 0.000 1.410 205 R CA -0.526 55.536 56.100 -0.064 0.000 1.537 205 R CB -0.563 29.702 30.300 -0.058 0.000 1.362 205 R HN 0.077 nan 8.270 nan 0.000 0.734 206 I N -0.418 120.116 120.570 -0.061 0.000 2.752 206 I HA 0.423 4.468 4.170 -0.207 0.000 0.295 206 I C -0.632 175.427 176.117 -0.097 0.000 1.219 206 I CA -0.321 60.928 61.300 -0.085 0.000 1.030 206 I CB 2.747 40.688 38.000 -0.097 0.000 1.259 206 I HN 0.317 nan 8.210 nan 0.000 0.423 207 T N 5.153 119.633 114.554 -0.123 0.000 2.913 207 T HA 0.534 4.760 4.350 -0.207 0.000 0.297 207 T C 0.775 175.395 174.700 -0.134 0.000 1.029 207 T CA 0.867 62.900 62.100 -0.111 0.000 1.104 207 T CB 0.579 69.385 68.868 -0.105 0.000 0.964 207 T HN 1.599 nan 8.240 nan 0.000 0.532 208 A N 2.924 125.688 122.820 -0.093 0.000 3.384 208 A HA -0.120 4.076 4.320 -0.207 0.000 0.260 208 A C 1.011 178.563 177.584 -0.054 0.000 1.168 208 A CA 1.882 53.882 52.037 -0.061 0.000 1.253 208 A CB -2.127 16.841 19.000 -0.053 0.000 1.122 208 A HN 0.903 nan 8.150 nan 0.000 0.934 209 E N -1.879 118.280 120.200 -0.068 0.000 2.349 209 E HA 0.137 4.362 4.350 -0.207 0.000 0.230 209 E C 1.035 177.601 176.600 -0.056 0.000 1.073 209 E CA 0.878 57.248 56.400 -0.049 0.000 1.635 209 E CB -0.628 29.046 29.700 -0.044 0.000 3.361 209 E HN 0.407 nan 8.360 nan 0.000 1.066 210 E N 1.112 121.240 120.200 -0.119 0.000 2.107 210 E HA -0.050 4.176 4.350 -0.207 0.000 0.191 210 E C 1.515 178.054 176.600 -0.101 0.000 0.982 210 E CA 0.847 57.153 56.400 -0.156 0.000 0.809 210 E CB 0.101 29.535 29.700 -0.443 0.000 0.756 210 E HN 0.012 nan 8.360 nan 0.000 0.459 211 K N 0.567 120.902 120.400 -0.108 0.000 2.113 211 K HA -0.154 4.041 4.320 -0.207 0.000 0.208 211 K C 2.321 178.920 176.600 -0.001 0.000 1.047 211 K CA 0.921 57.176 56.287 -0.053 0.000 0.928 211 K CB -0.420 32.047 32.500 -0.055 0.000 0.716 211 K HN 0.015 nan 8.250 nan 0.000 0.446 212 S N 0.943 116.643 115.700 0.001 0.000 2.359 212 S HA -0.165 4.181 4.470 -0.207 0.000 0.224 212 S C 1.822 176.459 174.600 0.062 0.000 1.035 212 S CA 1.657 59.873 58.200 0.026 0.000 1.018 212 S CB 0.053 63.263 63.200 0.017 0.000 0.876 212 S HN 0.194 nan 8.310 nan 0.000 0.448 213 K N 0.766 121.212 120.400 0.076 0.000 2.097 213 K HA 0.143 4.339 4.320 -0.207 0.000 0.205 213 K C 1.961 178.678 176.600 0.194 0.000 1.050 213 K CA 0.979 57.346 56.287 0.133 0.000 0.938 213 K CB -0.226 32.356 32.500 0.136 0.000 0.718 213 K HN 0.328 nan 8.250 nan 0.000 0.442 214 I N 1.298 121.963 120.570 0.159 0.000 2.179 214 I HA -0.234 3.811 4.170 -0.207 0.000 0.242 214 I C 1.810 178.048 176.117 0.201 0.000 1.088 214 I CA 1.664 63.077 61.300 0.189 0.000 1.357 214 I CB -0.883 37.169 38.000 0.087 0.000 1.051 214 I HN 0.275 nan 8.210 nan 0.000 0.409 215 E N 0.354 120.629 120.200 0.125 0.000 2.106 215 E HA -0.228 3.998 4.350 -0.207 0.000 0.192 215 E C 2.220 178.888 176.600 0.114 0.000 0.984 215 E CA 0.914 57.375 56.400 0.101 0.000 0.806 215 E CB -0.083 29.651 29.700 0.055 0.000 0.750 215 E HN 0.534 nan 8.360 nan 0.000 0.458 216 Q N -0.437 119.441 119.800 0.129 0.000 2.084 216 Q HA -0.205 4.011 4.340 -0.207 0.000 0.202 216 Q C 1.885 177.985 176.000 0.168 0.000 0.978 216 Q CA 1.394 57.270 55.803 0.122 0.000 0.844 216 Q CB -0.175 28.636 28.738 0.122 0.000 0.898 216 Q HN 0.365 nan 8.270 nan 0.000 0.426 217 Y N 0.874 121.259 120.300 0.142 0.000 2.200 217 Y HA -0.169 4.256 4.550 -0.207 0.000 0.290 217 Y C 1.742 177.769 175.900 0.211 0.000 1.137 217 Y CA 1.242 59.476 58.100 0.222 0.000 1.163 217 Y CB 0.002 38.634 38.460 0.287 0.000 0.988 217 Y HN 0.015 nan 8.280 nan 0.000 0.518 218 L N 0.278 121.650 121.223 0.249 0.000 2.217 218 L HA -0.187 4.028 4.340 -0.207 0.000 0.211 218 L C 2.441 179.323 176.870 0.020 0.000 1.107 218 L CA 1.331 56.259 54.840 0.146 0.000 0.783 218 L CB -0.580 41.580 42.059 0.167 0.000 0.919 218 L HN 0.348 nan 8.230 nan 0.000 0.442 219 Q N -0.626 119.173 119.800 -0.001 0.000 2.224 219 Q HA -0.143 4.072 4.340 -0.207 0.000 0.203 219 Q C 1.668 177.587 176.000 -0.135 0.000 0.970 219 Q CA 2.170 57.945 55.803 -0.047 0.000 0.865 219 Q CB -0.736 27.985 28.738 -0.029 0.000 0.922 219 Q HN 0.243 nan 8.270 nan 0.000 0.445 220 T N -0.881 113.525 114.554 -0.247 0.000 2.852 220 T HA 0.038 4.264 4.350 -0.207 0.000 0.256 220 T C 0.547 174.889 174.700 -0.597 0.000 1.038 220 T CA 1.289 63.080 62.100 -0.515 0.000 1.141 220 T CB -0.179 68.205 68.868 -0.807 0.000 0.869 220 T HN 0.385 nan 8.240 nan 0.000 0.439 221 Y N 0.721 120.861 120.300 -0.266 0.000 2.426 221 Y HA 0.472 4.898 4.550 -0.205 0.000 0.249 221 Y C 1.600 177.442 175.900 -0.097 0.000 1.103 221 Y CA -1.291 56.669 58.100 -0.233 0.000 1.256 221 Y CB -0.067 38.123 38.460 -0.450 0.000 1.208 221 Y HN 0.151 nan 8.280 nan 0.000 0.519 222 G N 1.116 109.955 108.800 0.065 0.000 2.441 222 G HA2 0.387 4.223 3.960 -0.207 0.000 0.243 222 G HA3 0.387 4.223 3.960 -0.207 0.000 0.243 222 G C 0.001 174.932 174.900 0.052 0.000 1.281 222 G CA 0.056 45.208 45.100 0.088 0.000 0.854 222 G HN 0.329 nan 8.290 nan 0.000 0.560 223 A N 1.384 124.236 122.820 0.055 0.000 2.371 223 A HA 0.541 4.737 4.320 -0.207 0.000 0.257 223 A C 1.347 178.942 177.584 0.018 0.000 1.089 223 A CA 0.280 52.336 52.037 0.032 0.000 0.794 223 A CB 0.707 19.726 19.000 0.032 0.000 1.029 223 A HN 1.374 nan 8.150 nan 0.000 0.488 224 S N 0.373 116.078 115.700 0.009 0.000 2.559 224 S HA 0.498 4.844 4.470 -0.207 0.000 0.226 224 S C 0.855 175.455 174.600 0.000 0.000 1.030 224 S CA 0.408 58.609 58.200 0.002 0.000 0.956 224 S CB -0.221 62.978 63.200 -0.003 0.000 0.900 224 S HN 1.304 nan 8.310 nan 0.000 0.510 225 A N 0.000 122.821 122.820 0.001 0.000 2.254 225 A HA 0.000 4.196 4.320 -0.207 0.000 0.244 225 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 225 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 225 A HN 0.000 nan 8.150 nan 0.000 0.486