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 3omz_1_E DATA FIRST_RESID 13 DATA SEQUENCE IRQTGSSAEI TcDLXXXXXG YIHWYLHXXX KAPQRLLYYD SYTSSVVLEX DATA SEQUENCE XXXPGKYDTX XXXXXNLRMI LRNLIENDSG VYYcATWDQN YYKKLFGSGT DATA SEQUENCE SLVVTXXXXX XXXXXXXXXX XXXXQKVTQX XXXVXXXXXX XVTLNcLYET DATA SEQUENCE SWWSYYIFWY KRLPSKEMIF LIRQGSDEQN AKSGRYSVNF KKXXKSVALT DATA SEQUENCE ISXXXXXXXX KYFcALGESL TRADKLIFGK 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 13 I HA 0.000 nan 4.170 nan 0.000 0.288 13 I C 0.000 176.123 176.117 0.010 0.000 1.063 13 I CA 0.000 61.313 61.300 0.021 0.000 1.566 13 I CB 0.000 38.011 38.000 0.019 0.000 1.214 14 R N 3.037 123.542 120.500 0.008 0.000 2.734 14 R HA 0.843 5.183 4.340 0.001 0.000 0.271 14 R C 0.248 176.547 176.300 -0.002 0.000 1.021 14 R CA 0.039 56.138 56.100 -0.001 0.000 0.893 14 R CB 1.821 32.115 30.300 -0.010 0.000 1.244 14 R HN 1.754 nan 8.270 nan 0.000 0.464 15 Q N 0.216 120.012 119.800 -0.006 0.000 2.414 15 Q HA 0.379 4.720 4.340 0.001 0.000 0.206 15 Q C 0.383 176.376 176.000 -0.011 0.000 1.058 15 Q CA 0.163 55.962 55.803 -0.007 0.000 1.025 15 Q CB 0.010 28.744 28.738 -0.008 0.000 1.196 15 Q HN 0.718 nan 8.270 nan 0.000 0.586 16 T N -3.403 111.144 114.554 -0.012 0.000 2.816 16 T HA 0.529 4.880 4.350 0.001 0.000 0.282 16 T C 1.327 176.013 174.700 -0.023 0.000 0.993 16 T CA 0.969 63.059 62.100 -0.017 0.000 0.994 16 T CB 0.807 69.667 68.868 -0.014 0.000 1.025 16 T HN 2.371 nan 8.240 nan 0.000 0.529 17 G N 0.507 109.288 108.800 -0.030 0.000 2.205 17 G HA2 -0.206 3.755 3.960 0.001 0.000 0.261 17 G HA3 -0.206 3.755 3.960 0.001 0.000 0.261 17 G C 0.264 175.139 174.900 -0.041 0.000 0.980 17 G CA 0.696 45.775 45.100 -0.035 0.000 0.632 17 G HN 1.804 nan 8.290 nan 0.000 0.533 18 S N -1.203 114.472 115.700 -0.041 0.000 2.709 18 S HA 0.940 5.410 4.470 0.001 0.000 0.302 18 S C 0.057 174.623 174.600 -0.057 0.000 1.127 18 S CA 0.659 58.832 58.200 -0.045 0.000 0.905 18 S CB 1.841 65.020 63.200 -0.036 0.000 1.151 18 S HN 1.803 nan 8.310 nan 0.000 0.510 19 S N -0.348 115.316 115.700 -0.061 0.000 2.722 19 S HA 0.933 5.403 4.470 0.001 0.000 0.292 19 S C -0.152 174.403 174.600 -0.075 0.000 1.135 19 S CA -0.768 57.385 58.200 -0.078 0.000 1.003 19 S CB 0.888 64.040 63.200 -0.081 0.000 1.067 19 S HN 1.870 nan 8.310 nan 0.000 0.546 20 A N 0.451 123.214 122.820 -0.096 0.000 2.513 20 A HA 0.625 4.945 4.320 0.001 0.000 0.296 20 A C -0.929 176.581 177.584 -0.123 0.000 1.052 20 A CA -0.349 51.632 52.037 -0.094 0.000 0.714 20 A CB 1.034 19.980 19.000 -0.089 0.000 1.279 20 A HN 0.691 nan 8.150 nan 0.000 0.397 21 E N 0.754 120.896 120.200 -0.097 0.000 2.167 21 E HA 0.563 4.913 4.350 0.001 0.000 0.284 21 E C -0.365 176.178 176.600 -0.095 0.000 1.016 21 E CA 0.405 56.743 56.400 -0.102 0.000 0.817 21 E CB 0.835 30.497 29.700 -0.064 0.000 1.080 21 E HN 1.825 nan 8.360 nan 0.000 0.397 22 I N 2.703 123.186 120.570 -0.146 0.000 2.362 22 I HA 0.705 4.875 4.170 0.001 0.000 0.289 22 I C 0.683 176.815 176.117 0.025 0.000 0.994 22 I CA -0.408 60.840 61.300 -0.087 0.000 1.158 22 I CB 1.362 39.243 38.000 -0.198 0.000 1.315 22 I HN 0.718 nan 8.210 nan 0.000 0.451 23 T N 1.775 116.407 114.554 0.130 0.000 2.929 23 T HA 0.454 4.805 4.350 0.001 0.000 0.284 23 T C -0.004 174.880 174.700 0.307 0.000 1.014 23 T CA -0.513 61.708 62.100 0.201 0.000 1.051 23 T CB 1.155 70.089 68.868 0.110 0.000 1.028 23 T HN 1.455 nan 8.240 nan 0.000 0.485 24 c N 3.134 121.902 118.600 0.280 0.000 2.227 24 c HA 0.609 5.179 4.570 0.001 0.000 0.333 24 c C 0.943 175.047 174.090 0.024 0.000 1.145 24 c CA 0.066 56.444 56.329 0.082 0.000 1.643 24 c CB -2.259 40.235 42.510 -0.026 0.000 2.185 24 c HN 1.012 nan 8.230 nan 0.000 0.497 25 D N 4.477 124.886 120.400 0.014 0.000 2.470 25 D HA 0.540 5.180 4.640 0.001 0.000 0.226 25 D C -0.150 176.140 176.300 -0.016 0.000 1.196 25 D CA 0.804 54.811 54.000 0.012 0.000 0.979 25 D CB 0.360 41.176 40.800 0.027 0.000 1.059 25 D HN 1.183 nan 8.370 nan 0.000 0.515 33 Y N 1.472 121.818 120.300 0.076 0.000 2.377 33 Y HA 0.483 5.033 4.550 0.000 0.000 0.330 33 Y C 0.822 176.768 175.900 0.077 0.000 1.108 33 Y CA -0.093 58.046 58.100 0.065 0.000 1.308 33 Y CB 1.132 39.635 38.460 0.072 0.000 1.216 33 Y HN 0.294 nan 8.280 nan 0.000 0.518 34 I N 3.878 124.554 120.570 0.177 0.000 2.354 34 I HA 0.337 4.507 4.170 0.001 0.000 0.286 34 I C -0.398 175.774 176.117 0.091 0.000 1.007 34 I CA -0.942 60.431 61.300 0.122 0.000 1.167 34 I CB 0.040 38.109 38.000 0.116 0.000 1.320 34 I HN 0.706 nan 8.210 nan 0.000 0.458 35 H N 3.053 122.122 119.070 -0.001 0.000 2.505 35 H HA 0.553 5.109 4.556 0.000 0.000 0.351 35 H C -1.555 173.691 175.328 -0.137 0.000 1.151 35 H CA 0.107 56.182 56.048 0.045 0.000 1.339 35 H CB 1.433 31.218 29.762 0.038 0.000 1.483 35 H HN 0.789 nan 8.280 nan 0.000 0.558 36 W N 1.618 122.980 121.300 0.103 0.000 2.683 36 W HA 0.311 4.972 4.660 0.001 0.000 0.329 36 W C -1.080 175.421 176.519 -0.029 0.000 1.037 36 W CA -0.594 56.791 57.345 0.066 0.000 1.232 36 W CB 0.915 30.358 29.460 -0.028 0.000 1.390 36 W HN 0.459 nan 8.180 nan 0.000 0.465 37 Y N 3.405 123.824 120.300 0.199 0.000 2.387 37 Y HA 0.565 5.115 4.550 0.001 0.000 0.336 37 Y C 0.036 175.963 175.900 0.045 0.000 1.067 37 Y CA -1.353 56.782 58.100 0.058 0.000 1.114 37 Y CB 1.512 39.919 38.460 -0.089 0.000 1.208 37 Y HN 0.200 nan 8.280 nan 0.000 0.458 38 L N 2.769 124.036 121.223 0.073 0.000 2.352 38 L HA 0.619 4.959 4.340 0.001 0.000 0.269 38 L C -0.865 175.957 176.870 -0.081 0.000 1.034 38 L CA -0.225 54.522 54.840 -0.156 0.000 0.806 38 L CB 1.161 43.129 42.059 -0.152 0.000 1.244 38 L HN 0.796 nan 8.230 nan 0.000 0.447 44 A N 3.054 126.012 122.820 0.229 0.000 2.386 44 A HA 0.724 5.044 4.320 0.001 0.000 0.248 44 A C -2.192 175.427 177.584 0.059 0.000 1.082 44 A CA -1.092 51.077 52.037 0.220 0.000 0.789 44 A CB -0.294 18.864 19.000 0.264 0.000 1.025 44 A HN 0.554 nan 8.150 nan 0.000 0.490 45 P HA 0.234 nan 4.420 nan 0.000 0.267 45 P C -0.922 176.252 177.300 -0.211 0.000 1.205 45 P CA 0.227 63.001 63.100 -0.542 0.000 0.765 45 P CB 0.478 31.317 31.700 -1.435 0.000 0.828 46 Q N 1.575 121.376 119.800 0.003 0.000 2.394 46 Q HA 0.588 4.929 4.340 0.001 0.000 0.273 46 Q C -0.540 175.425 176.000 -0.059 0.000 1.089 46 Q CA -1.361 54.485 55.803 0.073 0.000 0.812 46 Q CB 2.116 30.886 28.738 0.053 0.000 1.353 46 Q HN 0.251 nan 8.270 nan 0.000 0.438 47 R N 1.939 122.212 120.500 -0.379 0.000 2.265 47 R HA 0.242 4.582 4.340 0.001 0.000 0.314 47 R C -0.695 175.465 176.300 -0.234 0.000 1.053 47 R CA -0.245 55.407 56.100 -0.746 0.000 0.931 47 R CB 0.543 30.163 30.300 -1.133 0.000 1.024 47 R HN 0.792 nan 8.270 nan 0.000 0.457 48 L N 4.353 125.478 121.223 -0.164 0.000 2.121 48 L HA 0.239 4.579 4.340 0.001 0.000 0.200 48 L C 0.562 177.387 176.870 -0.075 0.000 1.077 48 L CA 1.005 55.770 54.840 -0.125 0.000 0.766 48 L CB -0.442 41.425 42.059 -0.320 0.000 0.931 48 L HN 0.673 nan 8.230 nan 0.000 0.452 49 L N -2.828 118.361 121.223 -0.057 0.000 2.403 49 L HA 0.520 4.860 4.340 0.001 0.000 0.253 49 L C -1.371 175.584 176.870 0.141 0.000 1.045 49 L CA -0.894 53.952 54.840 0.011 0.000 0.845 49 L CB 1.675 43.702 42.059 -0.054 0.000 1.447 49 L HN 0.242 nan 8.230 nan 0.000 0.411 50 Y N -0.321 119.995 120.300 0.028 0.000 2.553 50 Y HA 0.768 5.318 4.550 0.000 0.000 0.347 50 Y C -1.955 173.952 175.900 0.012 0.000 1.019 50 Y CA -1.189 56.889 58.100 -0.036 0.000 1.032 50 Y CB 1.847 40.151 38.460 -0.261 0.000 1.284 50 Y HN 0.730 nan 8.280 nan 0.000 0.466 51 Y N 2.440 122.704 120.300 -0.059 0.000 2.492 51 Y HA 0.404 4.955 4.550 0.001 0.000 0.346 51 Y C -1.588 174.181 175.900 -0.217 0.000 0.997 51 Y CA -1.021 56.991 58.100 -0.146 0.000 1.025 51 Y CB 1.827 40.297 38.460 0.015 0.000 1.263 51 Y HN 0.869 nan 8.280 nan 0.000 0.454 52 D N 4.236 124.049 120.400 -0.978 0.000 2.412 52 D HA 0.273 4.913 4.640 0.001 0.000 0.224 52 D C 0.906 176.553 176.300 -1.089 0.000 1.093 52 D CA 0.802 54.252 54.000 -0.915 0.000 0.850 52 D CB 1.819 42.207 40.800 -0.686 0.000 1.046 52 D HN 0.994 nan 8.370 nan 0.000 0.507 53 S N 3.605 118.903 115.700 -0.670 0.000 2.372 53 S HA -0.283 4.187 4.470 0.001 0.000 0.227 53 S C 1.661 176.186 174.600 -0.125 0.000 1.044 53 S CA 1.410 59.436 58.200 -0.289 0.000 1.050 53 S CB -0.473 62.731 63.200 0.007 0.000 0.901 53 S HN 0.648 nan 8.310 nan 0.000 0.447 54 Y N 1.557 121.741 120.300 -0.193 0.000 2.397 54 Y HA 0.241 4.791 4.550 0.001 0.000 0.292 54 Y C 2.817 178.652 175.900 -0.108 0.000 1.115 54 Y CA 1.646 59.687 58.100 -0.099 0.000 1.208 54 Y CB -0.640 37.793 38.460 -0.044 0.000 1.046 54 Y HN 0.301 nan 8.280 nan 0.000 0.552 55 T N -2.461 111.929 114.554 -0.273 0.000 2.976 55 T HA 0.145 4.495 4.350 0.001 0.000 0.257 55 T C 1.504 176.038 174.700 -0.276 0.000 1.051 55 T CA 1.592 63.498 62.100 -0.324 0.000 1.141 55 T CB -0.482 68.262 68.868 -0.206 0.000 0.881 55 T HN 0.176 nan 8.240 nan 0.000 0.461 56 S N -1.131 114.381 115.700 -0.312 0.000 2.154 56 S HA -0.110 4.360 4.470 0.001 0.000 0.247 56 S C 1.097 175.624 174.600 -0.121 0.000 1.170 56 S CA 0.979 59.077 58.200 -0.171 0.000 1.419 56 S CB -2.199 60.988 63.200 -0.023 0.000 1.768 56 S HN 1.729 nan 8.310 nan 0.000 0.587 57 S N 1.231 116.810 115.700 -0.201 0.000 2.715 57 S HA 0.345 4.816 4.470 0.001 0.000 0.318 57 S C 0.204 174.700 174.600 -0.173 0.000 1.242 57 S CA 1.022 59.118 58.200 -0.173 0.000 1.044 57 S CB -0.071 63.011 63.200 -0.197 0.000 0.760 57 S HN 1.012 nan 8.310 nan 0.000 0.501 58 V N 3.409 123.255 119.914 -0.114 0.000 2.656 58 V HA 0.663 4.783 4.120 0.001 0.000 0.307 58 V C -0.295 175.650 176.094 -0.248 0.000 1.051 58 V CA -0.900 61.327 62.300 -0.121 0.000 0.893 58 V CB 1.576 33.399 31.823 0.001 0.000 0.999 58 V HN 0.634 nan 8.190 nan 0.000 0.426 59 V N 5.626 125.263 119.914 -0.461 0.000 2.350 59 V HA 0.474 4.594 4.120 0.001 0.000 0.285 59 V C -0.041 175.936 176.094 -0.195 0.000 1.014 59 V CA -0.338 61.730 62.300 -0.388 0.000 0.831 59 V CB 1.204 32.643 31.823 -0.640 0.000 1.000 59 V HN 0.694 nan 8.190 nan 0.000 0.433 60 L N 3.372 124.554 121.223 -0.068 0.000 2.416 60 L HA 0.629 4.970 4.340 0.001 0.000 0.262 60 L C 0.550 177.447 176.870 0.044 0.000 1.093 60 L CA -0.547 54.295 54.840 0.004 0.000 0.801 60 L CB 1.004 43.081 42.059 0.031 0.000 1.191 60 L HN 0.553 nan 8.230 nan 0.000 0.459 67 G N 1.117 109.883 108.800 -0.057 0.000 2.234 67 G HA2 -0.285 3.675 3.960 0.001 0.000 0.235 67 G HA3 -0.285 3.675 3.960 0.001 0.000 0.235 67 G C 1.182 175.991 174.900 -0.151 0.000 0.997 67 G CA 0.915 45.964 45.100 -0.085 0.000 0.623 67 G HN 0.873 nan 8.290 nan 0.000 0.514 68 K N -0.882 119.379 120.400 -0.232 0.000 2.152 68 K HA 0.294 4.614 4.320 0.001 0.000 0.206 68 K C 0.854 177.093 176.600 -0.602 0.000 1.048 68 K CA 1.773 57.784 56.287 -0.460 0.000 0.933 68 K CB -0.390 31.717 32.500 -0.654 0.000 0.721 68 K HN 0.795 nan 8.250 nan 0.000 0.447 69 Y N -0.688 119.527 120.300 -0.143 0.000 2.485 69 Y HA 0.559 5.109 4.550 0.001 0.000 0.345 69 Y C -0.897 174.875 175.900 -0.213 0.000 0.998 69 Y CA -2.128 55.847 58.100 -0.209 0.000 1.059 69 Y CB 2.112 40.440 38.460 -0.220 0.000 1.234 69 Y HN 0.145 nan 8.280 nan 0.000 0.461 70 D N 0.473 120.811 120.400 -0.103 0.000 2.863 70 D HA 0.510 5.150 4.640 0.001 0.000 0.245 70 D C -0.773 175.370 176.300 -0.262 0.000 1.211 70 D CA -0.395 53.510 54.000 -0.159 0.000 0.888 70 D CB 1.599 42.317 40.800 -0.136 0.000 1.483 70 D HN 0.574 nan 8.370 nan 0.000 0.533 79 L N 1.494 122.777 121.223 0.099 0.000 2.530 79 L HA 0.887 5.227 4.340 0.001 0.000 0.273 79 L C 0.925 177.886 176.870 0.151 0.000 1.141 79 L CA 0.466 55.388 54.840 0.137 0.000 0.905 79 L CB -1.145 41.006 42.059 0.153 0.000 1.202 79 L HN 1.370 nan 8.230 nan 0.000 0.473 80 R N 3.381 123.959 120.500 0.129 0.000 2.870 80 R HA 1.001 5.342 4.340 0.001 0.000 0.262 80 R C -0.614 175.671 176.300 -0.025 0.000 1.112 80 R CA 0.054 56.220 56.100 0.110 0.000 0.976 80 R CB 1.263 31.580 30.300 0.028 0.000 1.261 80 R HN 1.247 nan 8.270 nan 0.000 0.453 81 M N 0.754 120.230 119.600 -0.205 0.000 2.520 81 M HA 0.769 5.249 4.480 0.001 0.000 0.283 81 M C -1.765 174.337 176.300 -0.330 0.000 1.237 81 M CA -0.873 54.161 55.300 -0.442 0.000 0.885 81 M CB 2.284 34.259 32.600 -1.041 0.000 1.727 81 M HN 0.639 nan 8.290 nan 0.000 0.468 82 I N 3.717 124.119 120.570 -0.279 0.000 2.512 82 I HA 0.521 4.691 4.170 0.001 0.000 0.287 82 I C -0.180 175.822 176.117 -0.191 0.000 1.069 82 I CA -0.685 60.493 61.300 -0.203 0.000 1.056 82 I CB 1.786 39.697 38.000 -0.148 0.000 1.229 82 I HN 0.625 nan 8.210 nan 0.000 0.429 83 L N 5.884 126.988 121.223 -0.197 0.000 2.343 83 L HA 0.708 5.048 4.340 0.001 0.000 0.275 83 L C 0.611 177.377 176.870 -0.174 0.000 1.056 83 L CA -0.527 54.195 54.840 -0.197 0.000 0.804 83 L CB 1.008 42.947 42.059 -0.200 0.000 1.203 83 L HN 0.686 nan 8.230 nan 0.000 0.440 84 R N 1.033 121.417 120.500 -0.194 0.000 1.835 84 R HA 0.171 4.511 4.340 0.001 0.000 0.162 84 R C 0.309 176.535 176.300 -0.122 0.000 1.911 84 R CA 0.548 56.558 56.100 -0.151 0.000 1.491 84 R CB -0.274 29.929 30.300 -0.161 0.000 1.166 84 R HN 0.871 nan 8.270 nan 0.000 0.478 85 N N 1.720 120.344 118.700 -0.126 0.000 2.482 85 N HA 0.182 4.923 4.740 0.001 0.000 0.242 85 N C -0.758 174.696 175.510 -0.094 0.000 1.100 85 N CA -0.043 52.950 53.050 -0.094 0.000 0.946 85 N CB 0.143 38.580 38.487 -0.083 0.000 1.227 85 N HN 0.096 nan 8.380 nan 0.000 0.508 86 L N 2.622 123.801 121.223 -0.074 0.000 2.452 86 L HA 0.491 4.832 4.340 0.001 0.000 0.267 86 L C 0.829 177.678 176.870 -0.034 0.000 1.188 86 L CA -0.270 54.537 54.840 -0.055 0.000 0.821 86 L CB 0.572 42.607 42.059 -0.040 0.000 1.102 86 L HN 0.411 nan 8.230 nan 0.000 0.470 87 I N 0.118 120.679 120.570 -0.016 0.000 2.957 87 I HA 0.648 4.818 4.170 0.001 0.000 0.310 87 I C 0.979 177.103 176.117 0.012 0.000 1.063 87 I CA -0.161 61.136 61.300 -0.005 0.000 1.033 87 I CB 1.032 39.030 38.000 -0.004 0.000 1.230 87 I HN 0.834 nan 8.210 nan 0.000 0.447 88 E N 1.203 121.409 120.200 0.011 0.000 2.097 88 E HA -0.303 4.047 4.350 0.001 0.000 0.196 88 E C 1.745 178.361 176.600 0.026 0.000 1.000 88 E CA 2.160 58.569 56.400 0.016 0.000 0.804 88 E CB -0.762 28.945 29.700 0.011 0.000 0.740 88 E HN 0.975 nan 8.360 nan 0.000 0.454 89 N N 0.524 119.240 118.700 0.027 0.000 2.571 89 N HA -0.073 4.667 4.740 0.001 0.000 0.189 89 N C 0.708 176.252 175.510 0.057 0.000 1.154 89 N CA 0.792 53.862 53.050 0.034 0.000 0.907 89 N CB 0.055 38.561 38.487 0.031 0.000 0.977 89 N HN 0.321 nan 8.380 nan 0.000 0.449 90 D N -0.585 119.859 120.400 0.074 0.000 2.328 90 D HA 0.067 4.708 4.640 0.001 0.000 0.226 90 D C 0.381 176.789 176.300 0.179 0.000 1.066 90 D CA 0.216 54.300 54.000 0.141 0.000 0.861 90 D CB -0.270 40.600 40.800 0.117 0.000 0.912 90 D HN 0.398 nan 8.370 nan 0.000 0.521 91 S N -0.198 115.561 115.700 0.098 0.000 2.585 91 S HA 0.562 5.033 4.470 0.001 0.000 0.273 91 S C 0.851 175.459 174.600 0.013 0.000 1.339 91 S CA 0.495 58.744 58.200 0.081 0.000 1.028 91 S CB 0.899 64.122 63.200 0.039 0.000 0.906 91 S HN 0.232 nan 8.310 nan 0.000 0.528 92 G N -1.678 107.108 108.800 -0.024 0.000 2.356 92 G HA2 0.594 4.554 3.960 0.001 0.000 0.288 92 G HA3 0.594 4.554 3.960 0.001 0.000 0.288 92 G C -0.971 173.809 174.900 -0.199 0.000 1.302 92 G CA 0.019 45.013 45.100 -0.177 0.000 0.887 92 G HN 1.885 nan 8.290 nan 0.000 0.521 93 V N -0.726 119.034 119.914 -0.257 0.000 2.481 93 V HA 0.775 4.895 4.120 0.001 0.000 0.286 93 V C -0.983 174.964 176.094 -0.244 0.000 1.042 93 V CA -1.025 61.193 62.300 -0.137 0.000 0.928 93 V CB 1.073 32.861 31.823 -0.058 0.000 0.986 93 V HN 0.750 nan 8.190 nan 0.000 0.462 94 Y N 3.890 124.262 120.300 0.119 0.000 2.356 94 Y HA 0.627 5.177 4.550 0.000 0.000 0.334 94 Y C 0.228 176.293 175.900 0.275 0.000 0.958 94 Y CA -0.451 57.773 58.100 0.208 0.000 1.196 94 Y CB 1.053 39.631 38.460 0.196 0.000 1.137 94 Y HN 0.809 nan 8.280 nan 0.000 0.485 95 Y N 1.527 122.035 120.300 0.348 0.000 2.360 95 Y HA 0.637 5.187 4.550 0.001 0.000 0.337 95 Y C 0.405 176.359 175.900 0.090 0.000 1.039 95 Y CA -2.081 56.136 58.100 0.196 0.000 1.109 95 Y CB 0.306 38.833 38.460 0.111 0.000 1.201 95 Y HN 0.978 nan 8.280 nan 0.000 0.458 96 c N 1.803 120.161 118.600 -0.403 0.000 2.345 96 c HA 1.028 5.598 4.570 0.001 0.000 0.370 96 c C 0.321 174.065 174.090 -0.577 0.000 1.209 96 c CA -0.305 55.424 56.329 -1.001 0.000 2.133 96 c CB 0.685 42.054 42.510 -1.901 0.000 2.293 96 c HN 2.365 nan 8.230 nan 0.000 0.544 97 A N 0.720 123.203 122.820 -0.562 0.000 2.605 97 A HA 0.845 5.165 4.320 0.001 0.000 0.294 97 A C -0.624 176.739 177.584 -0.369 0.000 1.062 97 A CA 0.161 51.832 52.037 -0.610 0.000 0.682 97 A CB 1.318 19.727 19.000 -0.985 0.000 1.278 97 A HN 1.829 nan 8.150 nan 0.000 0.410 98 T N -0.055 114.244 114.554 -0.426 0.000 2.932 98 T HA 0.555 4.905 4.350 0.001 0.000 0.318 98 T C -1.636 172.853 174.700 -0.351 0.000 1.265 98 T CA -0.283 61.693 62.100 -0.206 0.000 1.036 98 T CB 0.411 69.220 68.868 -0.099 0.000 1.209 98 T HN 0.701 nan 8.240 nan 0.000 0.484 99 W N 3.998 125.130 121.300 -0.281 0.000 2.193 99 W HA 0.285 4.945 4.660 0.000 0.000 0.338 99 W C 0.979 177.243 176.519 -0.426 0.000 1.310 99 W CA 0.044 57.160 57.345 -0.381 0.000 1.243 99 W CB 0.378 29.589 29.460 -0.415 0.000 1.165 99 W HN 0.704 nan 8.180 nan 0.000 0.566 100 D N 1.297 121.612 120.400 -0.142 0.000 2.363 100 D HA 0.065 4.705 4.640 0.001 0.000 0.240 100 D C 1.261 177.424 176.300 -0.228 0.000 1.236 100 D CA 0.263 54.173 54.000 -0.151 0.000 0.927 100 D CB -0.042 40.710 40.800 -0.081 0.000 1.150 100 D HN 0.551 nan 8.370 nan 0.000 0.458 101 Q N 0.351 120.073 119.800 -0.130 0.000 2.364 101 Q HA -0.132 4.209 4.340 0.001 0.000 0.209 101 Q C 1.261 177.250 176.000 -0.019 0.000 0.977 101 Q CA 1.517 57.264 55.803 -0.093 0.000 0.885 101 Q CB -0.917 27.799 28.738 -0.036 0.000 0.941 101 Q HN 0.627 nan 8.270 nan 0.000 0.464 102 N N -1.923 116.784 118.700 0.011 0.000 2.254 102 N HA 0.075 4.815 4.740 0.001 0.000 0.190 102 N C -0.656 175.008 175.510 0.256 0.000 1.107 102 N CA 0.213 53.334 53.050 0.118 0.000 0.869 102 N CB 0.443 38.976 38.487 0.077 0.000 0.983 102 N HN 0.569 nan 8.380 nan 0.000 0.487 103 Y N -0.637 119.704 120.300 0.067 0.000 3.589 103 Y HA -0.323 4.227 4.550 0.000 0.000 0.218 103 Y C 1.053 177.013 175.900 0.100 0.000 1.234 103 Y CA 0.135 58.264 58.100 0.048 0.000 1.576 103 Y CB -2.622 35.765 38.460 -0.120 0.000 1.487 103 Y HN 0.207 nan 8.280 nan 0.000 0.616 104 Y N 1.029 121.378 120.300 0.082 0.000 2.163 104 Y HA 0.062 4.612 4.550 0.001 0.000 0.288 104 Y C 1.357 177.297 175.900 0.067 0.000 1.112 104 Y CA 1.770 59.883 58.100 0.021 0.000 1.104 104 Y CB 0.264 38.700 38.460 -0.040 0.000 1.016 104 Y HN 0.263 nan 8.280 nan 0.000 0.497 105 K N -0.176 120.171 120.400 -0.089 0.000 2.279 105 K HA 0.461 4.781 4.320 0.001 0.000 0.238 105 K C -1.327 175.025 176.600 -0.415 0.000 1.084 105 K CA -1.157 54.884 56.287 -0.411 0.000 0.885 105 K CB 1.853 33.730 32.500 -1.038 0.000 1.319 105 K HN -0.154 nan 8.250 nan 0.000 0.494 106 K N -0.159 119.787 120.400 -0.756 0.000 2.203 106 K HA 0.672 4.993 4.320 0.001 0.000 0.251 106 K C -1.595 174.775 176.600 -0.383 0.000 0.944 106 K CA -0.625 55.117 56.287 -0.908 0.000 0.829 106 K CB 1.666 33.347 32.500 -1.366 0.000 1.125 106 K HN 0.561 nan 8.250 nan 0.000 0.430 107 L N 3.285 124.211 121.223 -0.494 0.000 2.410 107 L HA 0.715 5.055 4.340 0.001 0.000 0.270 107 L C -1.291 175.358 176.870 -0.369 0.000 0.983 107 L CA -0.818 53.916 54.840 -0.178 0.000 0.822 107 L CB 0.718 42.700 42.059 -0.127 0.000 1.285 107 L HN 0.595 nan 8.230 nan 0.000 0.409 108 F N 1.841 121.660 119.950 -0.218 0.000 2.492 108 F HA 0.848 5.375 4.527 0.000 0.000 0.327 108 F C 1.077 176.776 175.800 -0.168 0.000 1.079 108 F CA -0.332 57.516 58.000 -0.254 0.000 0.967 108 F CB 2.066 40.864 39.000 -0.337 0.000 1.169 108 F HN 0.759 nan 8.300 nan 0.000 0.472 109 G N 0.136 108.920 108.800 -0.026 0.000 2.829 109 G HA2 0.402 4.362 3.960 0.001 0.000 0.173 109 G HA3 0.402 4.362 3.960 0.001 0.000 0.173 109 G C 1.195 176.100 174.900 0.008 0.000 1.476 109 G CA 0.188 45.266 45.100 -0.036 0.000 1.072 109 G HN 0.833 nan 8.290 nan 0.000 0.577 110 S N -1.381 114.327 115.700 0.013 0.000 2.354 110 S HA 0.376 4.846 4.470 0.001 0.000 0.219 110 S C 1.510 176.139 174.600 0.049 0.000 1.035 110 S CA 2.120 60.341 58.200 0.035 0.000 1.037 110 S CB -0.773 62.456 63.200 0.048 0.000 0.956 110 S HN 2.412 nan 8.310 nan 0.000 0.428 111 G N -1.451 107.396 108.800 0.078 0.000 3.444 111 G HA2 0.538 4.498 3.960 0.001 0.000 0.685 111 G HA3 0.538 4.498 3.960 0.001 0.000 0.685 111 G C -0.457 174.517 174.900 0.123 0.000 1.145 111 G CA 0.054 45.212 45.100 0.097 0.000 0.973 111 G HN 1.375 nan 8.290 nan 0.000 0.525 112 T N -0.431 114.234 114.554 0.186 0.000 2.847 112 T HA 1.007 5.357 4.350 0.001 0.000 0.291 112 T C 0.424 175.252 174.700 0.212 0.000 0.998 112 T CA 0.859 63.071 62.100 0.186 0.000 0.967 112 T CB 1.044 70.035 68.868 0.205 0.000 0.954 112 T HN 2.166 nan 8.240 nan 0.000 0.441 113 S N 1.500 117.281 115.700 0.135 0.000 2.439 113 S HA 0.765 5.235 4.470 0.001 0.000 0.282 113 S C 0.420 175.099 174.600 0.132 0.000 1.170 113 S CA -0.242 58.026 58.200 0.113 0.000 1.054 113 S CB -0.567 62.667 63.200 0.056 0.000 0.956 113 S HN 1.722 nan 8.310 nan 0.000 0.490 114 L N 1.543 122.882 121.223 0.193 0.000 2.334 114 L HA 1.042 5.382 4.340 0.001 0.000 0.275 114 L C -0.062 176.873 176.870 0.107 0.000 1.036 114 L CA -0.659 54.281 54.840 0.166 0.000 0.807 114 L CB 0.406 42.624 42.059 0.266 0.000 1.231 114 L HN 1.606 nan 8.230 nan 0.000 0.438 115 V N 1.280 121.236 119.914 0.069 0.000 2.655 115 V HA 0.848 4.968 4.120 0.001 0.000 0.301 115 V C -0.323 175.791 176.094 0.033 0.000 1.082 115 V CA -0.286 62.041 62.300 0.045 0.000 0.899 115 V CB 1.125 32.965 31.823 0.029 0.000 1.014 115 V HN 2.293 nan 8.190 nan 0.000 0.429 116 V N 2.680 122.612 119.914 0.029 0.000 2.555 116 V HA 1.131 5.251 4.120 0.001 0.000 0.302 116 V C 0.146 176.246 176.094 0.011 0.000 1.038 116 V CA 0.077 62.387 62.300 0.017 0.000 0.887 116 V CB 1.284 33.117 31.823 0.017 0.000 0.991 116 V HN 2.045 nan 8.190 nan 0.000 0.434 138 K N -0.698 119.690 120.400 -0.021 0.000 2.499 138 K HA 1.177 5.497 4.320 0.001 0.000 0.277 138 K C -0.822 175.834 176.600 0.093 0.000 1.025 138 K CA 0.048 56.360 56.287 0.042 0.000 0.900 138 K CB 0.941 33.460 32.500 0.030 0.000 1.494 138 K HN 2.302 nan 8.250 nan 0.000 0.442 139 V N -0.929 119.051 119.914 0.111 0.000 2.971 139 V HA 0.973 5.094 4.120 0.001 0.000 0.309 139 V C 0.059 176.223 176.094 0.117 0.000 1.130 139 V CA -0.165 62.217 62.300 0.138 0.000 0.964 139 V CB 1.859 33.767 31.823 0.142 0.000 1.029 139 V HN 1.745 nan 8.190 nan 0.000 0.427 140 T N 1.735 116.355 114.554 0.110 0.000 3.089 140 T HA 0.880 5.230 4.350 0.001 0.000 0.340 140 T C -0.252 174.494 174.700 0.078 0.000 1.008 140 T CA 0.593 62.743 62.100 0.083 0.000 1.096 140 T CB 0.409 69.309 68.868 0.054 0.000 1.024 140 T HN 1.950 nan 8.240 nan 0.000 0.477 155 T N 2.706 117.212 114.554 -0.079 0.000 3.078 155 T HA 0.949 5.299 4.350 0.001 0.000 0.328 155 T C -0.372 174.291 174.700 -0.061 0.000 0.987 155 T CA 0.205 62.270 62.100 -0.059 0.000 1.049 155 T CB 0.720 69.565 68.868 -0.037 0.000 1.011 155 T HN 2.461 nan 8.240 nan 0.000 0.463 156 L N 1.586 122.768 121.223 -0.069 0.000 2.290 156 L HA 0.891 5.231 4.340 0.001 0.000 0.284 156 L C 0.574 177.433 176.870 -0.018 0.000 1.078 156 L CA -0.485 54.316 54.840 -0.064 0.000 0.815 156 L CB -0.897 41.104 42.059 -0.097 0.000 1.162 156 L HN 1.171 nan 8.230 nan 0.000 0.435 157 N N 0.864 119.557 118.700 -0.012 0.000 2.424 157 N HA 0.646 5.386 4.740 0.001 0.000 0.257 157 N C 0.066 175.596 175.510 0.032 0.000 1.250 157 N CA 0.245 53.301 53.050 0.011 0.000 0.946 157 N CB 1.459 39.949 38.487 0.004 0.000 1.175 157 N HN 2.314 nan 8.380 nan 0.000 0.477 158 c N -0.248 118.387 118.600 0.058 0.000 3.158 158 c HA 0.681 5.251 4.570 0.001 0.000 0.428 158 c C -0.865 173.312 174.090 0.144 0.000 0.985 158 c CA 0.055 56.442 56.329 0.096 0.000 1.240 158 c CB -0.777 41.793 42.510 0.101 0.000 1.615 158 c HN 1.556 nan 8.230 nan 0.000 0.570 159 L N 5.031 126.331 121.223 0.129 0.000 2.362 159 L HA 1.058 5.398 4.340 0.001 0.000 0.271 159 L C -0.771 176.189 176.870 0.150 0.000 1.002 159 L CA -0.671 54.219 54.840 0.084 0.000 0.818 159 L CB 1.402 43.455 42.059 -0.010 0.000 1.298 159 L HN 1.302 nan 8.230 nan 0.000 0.420 160 Y N -0.914 119.390 120.300 0.006 0.000 2.534 160 Y HA 0.834 5.384 4.550 0.000 0.000 0.345 160 Y C -0.122 175.765 175.900 -0.021 0.000 1.031 160 Y CA -0.866 57.235 58.100 0.001 0.000 1.022 160 Y CB 0.949 39.418 38.460 0.016 0.000 1.292 160 Y HN 1.098 nan 8.280 nan 0.000 0.459 161 E N 0.730 120.962 120.200 0.052 0.000 2.145 161 E HA 0.699 5.050 4.350 0.001 0.000 0.262 161 E C -1.006 175.580 176.600 -0.023 0.000 0.883 161 E CA -0.349 56.031 56.400 -0.034 0.000 0.748 161 E CB 1.008 30.670 29.700 -0.063 0.000 1.140 161 E HN 1.282 nan 8.360 nan 0.000 0.417 162 T N -0.288 114.257 114.554 -0.016 0.000 2.812 162 T HA 0.661 5.012 4.350 0.001 0.000 0.282 162 T C 0.877 175.459 174.700 -0.196 0.000 0.990 162 T CA 0.078 62.087 62.100 -0.151 0.000 0.960 162 T CB 1.014 69.894 68.868 0.020 0.000 0.948 162 T HN 0.896 nan 8.240 nan 0.000 0.438 163 S N 1.793 117.261 115.700 -0.387 0.000 2.660 163 S HA 0.433 4.903 4.470 0.001 0.000 0.227 163 S C 0.376 174.900 174.600 -0.126 0.000 0.948 163 S CA -0.467 57.579 58.200 -0.257 0.000 0.948 163 S CB -0.231 62.822 63.200 -0.244 0.000 0.779 163 S HN 0.630 nan 8.310 nan 0.000 0.487 164 W N -0.606 120.705 121.300 0.018 0.000 2.415 164 W HA 0.458 5.119 4.660 0.001 0.000 0.355 164 W C 0.234 176.777 176.519 0.040 0.000 1.161 164 W CA -1.695 55.692 57.345 0.069 0.000 1.315 164 W CB -0.099 29.425 29.460 0.107 0.000 1.261 164 W HN 0.372 nan 8.180 nan 0.000 0.636 165 W N 1.165 122.605 121.300 0.233 0.000 2.378 165 W HA 0.016 4.676 4.660 0.001 0.000 0.313 165 W C 1.688 178.253 176.519 0.076 0.000 1.197 165 W CA 1.751 59.162 57.345 0.110 0.000 1.304 165 W CB -1.150 28.343 29.460 0.055 0.000 1.148 165 W HN 0.257 nan 8.180 nan 0.000 0.494 166 S N -0.988 114.888 115.700 0.293 0.000 2.681 166 S HA 0.805 5.275 4.470 0.001 0.000 0.299 166 S C -0.730 173.878 174.600 0.013 0.000 1.113 166 S CA 0.015 58.248 58.200 0.055 0.000 1.013 166 S CB 0.448 63.600 63.200 -0.079 0.000 1.076 166 S HN 0.498 nan 8.310 nan 0.000 0.534 167 Y N -0.727 119.439 120.300 -0.222 0.000 2.741 167 Y HA 0.678 5.228 4.550 0.001 0.000 0.339 167 Y C -2.354 173.215 175.900 -0.552 0.000 1.226 167 Y CA -1.456 56.541 58.100 -0.171 0.000 1.072 167 Y CB 0.574 39.071 38.460 0.063 0.000 1.331 167 Y HN 0.979 nan 8.280 nan 0.000 0.453 168 Y N -0.222 120.091 120.300 0.022 0.000 2.482 168 Y HA 0.702 5.252 4.550 0.001 0.000 0.334 168 Y C -0.033 175.683 175.900 -0.307 0.000 1.091 168 Y CA -1.019 56.964 58.100 -0.195 0.000 1.027 168 Y CB 1.606 39.937 38.460 -0.215 0.000 1.306 168 Y HN 1.384 nan 8.280 nan 0.000 0.446 169 I N 2.619 122.995 120.570 -0.322 0.000 2.404 169 I HA 0.847 5.018 4.170 0.001 0.000 0.293 169 I C -1.404 174.434 176.117 -0.464 0.000 0.992 169 I CA -1.250 59.868 61.300 -0.302 0.000 1.149 169 I CB 0.432 38.269 38.000 -0.272 0.000 1.315 169 I HN 0.479 nan 8.210 nan 0.000 0.446 170 F N 3.646 123.600 119.950 0.007 0.000 2.561 170 F HA 0.840 5.367 4.527 0.000 0.000 0.321 170 F C 0.225 176.020 175.800 -0.009 0.000 1.065 170 F CA -0.677 57.346 58.000 0.037 0.000 0.934 170 F CB 1.332 40.410 39.000 0.131 0.000 1.215 170 F HN 0.918 nan 8.300 nan 0.000 0.471 171 W N 1.871 123.200 121.300 0.049 0.000 2.739 171 W HA 0.765 5.426 4.660 0.001 0.000 0.331 171 W C -2.272 174.079 176.519 -0.280 0.000 1.049 171 W CA -1.591 55.736 57.345 -0.029 0.000 1.234 171 W CB 0.245 29.666 29.460 -0.064 0.000 1.404 171 W HN 0.670 nan 8.180 nan 0.000 0.477 172 Y N 1.883 122.172 120.300 -0.018 0.000 2.536 172 Y HA 0.675 5.225 4.550 0.001 0.000 0.347 172 Y C 0.558 176.341 175.900 -0.195 0.000 1.000 172 Y CA -0.949 57.087 58.100 -0.108 0.000 1.051 172 Y CB 2.328 40.707 38.460 -0.135 0.000 1.259 172 Y HN 0.750 nan 8.280 nan 0.000 0.468 173 K N 0.268 120.569 120.400 -0.165 0.000 2.274 173 K HA 0.848 5.168 4.320 0.001 0.000 0.262 173 K C -0.505 175.985 176.600 -0.183 0.000 0.961 173 K CA -0.854 55.168 56.287 -0.440 0.000 0.833 173 K CB 0.906 33.081 32.500 -0.543 0.000 1.102 173 K HN 0.866 nan 8.250 nan 0.000 0.436 174 R N 1.223 121.657 120.500 -0.110 0.000 2.204 174 R HA 0.755 5.095 4.340 0.001 0.000 0.341 174 R C 0.412 176.711 176.300 -0.002 0.000 1.035 174 R CA 0.184 56.289 56.100 0.008 0.000 0.887 174 R CB -0.507 29.907 30.300 0.190 0.000 1.114 174 R HN 1.672 nan 8.270 nan 0.000 0.473 175 L N 2.308 123.525 121.223 -0.010 0.000 2.439 175 L HA 0.671 5.012 4.340 0.001 0.000 0.261 175 L C -1.104 175.782 176.870 0.028 0.000 1.153 175 L CA -1.929 52.918 54.840 0.011 0.000 0.808 175 L CB 0.426 42.490 42.059 0.008 0.000 1.126 175 L HN 0.646 nan 8.230 nan 0.000 0.460 176 P HA 0.085 nan 4.420 nan 0.000 0.242 176 P C 1.095 178.412 177.300 0.028 0.000 1.198 176 P CA 1.421 64.541 63.100 0.033 0.000 0.756 176 P CB 0.004 31.723 31.700 0.033 0.000 0.911 177 S N -0.986 114.729 115.700 0.025 0.000 2.540 177 S HA 0.159 4.629 4.470 0.001 0.000 0.218 177 S C 0.985 175.599 174.600 0.023 0.000 0.977 177 S CA -0.080 58.134 58.200 0.024 0.000 0.918 177 S CB -0.332 62.881 63.200 0.022 0.000 0.806 177 S HN -0.126 nan 8.310 nan 0.000 0.496 178 K N -1.612 118.801 120.400 0.022 0.000 3.391 178 K HA -0.124 4.197 4.320 0.001 0.000 0.307 178 K C 0.068 176.666 176.600 -0.003 0.000 1.304 178 K CA 1.246 57.544 56.287 0.018 0.000 0.904 178 K CB -2.929 29.585 32.500 0.024 0.000 1.293 178 K HN 1.427 nan 8.250 nan 0.000 0.470 179 E N 1.136 121.333 120.200 -0.005 0.000 1.932 179 E HA 0.528 4.878 4.350 0.001 0.000 0.259 179 E C 0.385 176.963 176.600 -0.036 0.000 1.099 179 E CA -0.398 55.995 56.400 -0.010 0.000 0.970 179 E CB 0.125 29.830 29.700 0.008 0.000 1.143 179 E HN 0.330 nan 8.360 nan 0.000 0.441 180 M N 1.343 120.883 119.600 -0.101 0.000 2.408 180 M HA 0.152 4.633 4.480 0.001 0.000 0.363 180 M C 0.287 176.572 176.300 -0.025 0.000 1.636 180 M CA 0.497 55.691 55.300 -0.176 0.000 1.029 180 M CB -0.900 31.368 32.600 -0.553 0.000 2.068 180 M HN 0.643 nan 8.290 nan 0.000 0.466 181 I N 4.762 125.355 120.570 0.040 0.000 2.433 181 I HA 0.508 4.678 4.170 0.001 0.000 0.292 181 I C -0.586 175.605 176.117 0.123 0.000 1.001 181 I CA -1.172 60.185 61.300 0.095 0.000 1.119 181 I CB 1.360 39.365 38.000 0.009 0.000 1.289 181 I HN 0.679 nan 8.210 nan 0.000 0.438 182 F N 5.274 125.205 119.950 -0.032 0.000 2.496 182 F HA 0.601 5.128 4.527 0.000 0.000 0.344 182 F C 0.767 176.326 175.800 -0.402 0.000 1.155 182 F CA 0.907 58.624 58.000 -0.472 0.000 1.302 182 F CB 0.985 39.777 39.000 -0.346 0.000 1.159 182 F HN 0.895 nan 8.300 nan 0.000 0.595 183 L N 4.709 124.966 121.223 -1.610 0.000 3.087 183 L HA 0.781 5.121 4.340 0.001 0.000 0.169 183 L C 0.482 176.421 176.870 -1.552 0.000 1.276 183 L CA 0.803 54.838 54.840 -1.341 0.000 0.865 183 L CB -0.999 40.533 42.059 -0.878 0.000 1.368 183 L HN 1.142 nan 8.230 nan 0.000 0.548 184 I N -2.020 117.816 120.570 -1.223 0.000 3.006 184 I HA 0.942 5.112 4.170 0.001 0.000 0.306 184 I C -0.151 175.865 176.117 -0.169 0.000 1.250 184 I CA -0.705 60.259 61.300 -0.559 0.000 0.996 184 I CB 1.154 39.016 38.000 -0.230 0.000 1.261 184 I HN 1.222 nan 8.210 nan 0.000 0.442 185 R N 2.456 123.017 120.500 0.101 0.000 2.483 185 R HA 0.923 5.264 4.340 0.001 0.000 0.303 185 R C -0.348 175.872 176.300 -0.134 0.000 0.987 185 R CA 0.025 56.086 56.100 -0.065 0.000 0.881 185 R CB 0.497 30.683 30.300 -0.190 0.000 1.177 185 R HN 2.624 nan 8.270 nan 0.000 0.451 186 Q N 0.781 120.476 119.800 -0.175 0.000 2.274 186 Q HA 0.673 5.013 4.340 0.001 0.000 0.256 186 Q C 0.779 176.750 176.000 -0.048 0.000 0.927 186 Q CA -0.369 55.387 55.803 -0.078 0.000 0.939 186 Q CB 1.425 30.135 28.738 -0.046 0.000 1.201 186 Q HN 1.683 nan 8.270 nan 0.000 0.426 187 G N 0.307 109.146 108.800 0.065 0.000 2.569 187 G HA2 0.328 4.288 3.960 0.001 0.000 0.249 187 G HA3 0.328 4.288 3.960 0.001 0.000 0.249 187 G C 1.259 176.222 174.900 0.104 0.000 1.216 187 G CA 0.378 45.621 45.100 0.238 0.000 0.845 187 G HN 1.047 nan 8.290 nan 0.000 0.568 188 S N -0.279 115.420 115.700 -0.001 0.000 2.399 188 S HA -0.105 4.365 4.470 0.001 0.000 0.231 188 S C 1.348 175.961 174.600 0.021 0.000 1.022 188 S CA 1.977 60.151 58.200 -0.044 0.000 0.983 188 S CB -0.092 63.018 63.200 -0.150 0.000 0.803 188 S HN 0.597 nan 8.310 nan 0.000 0.480 189 D N 0.007 120.429 120.400 0.036 0.000 2.449 189 D HA 0.225 4.866 4.640 0.001 0.000 0.210 189 D C 0.777 177.114 176.300 0.061 0.000 1.094 189 D CA 0.514 54.544 54.000 0.050 0.000 0.846 189 D CB 0.241 41.068 40.800 0.045 0.000 1.003 189 D HN 0.631 nan 8.370 nan 0.000 0.504 190 E N 1.371 121.618 120.200 0.078 0.000 2.374 190 E HA 0.159 4.509 4.350 0.001 0.000 0.260 190 E C 0.166 176.802 176.600 0.060 0.000 1.101 190 E CA -0.337 56.108 56.400 0.075 0.000 0.907 190 E CB 0.204 29.962 29.700 0.096 0.000 1.014 190 E HN 0.108 nan 8.360 nan 0.000 0.427 191 Q N 0.055 119.887 119.800 0.053 0.000 2.352 191 Q HA 0.386 4.726 4.340 0.001 0.000 0.260 191 Q C 0.834 176.861 176.000 0.045 0.000 0.976 191 Q CA 0.301 56.131 55.803 0.044 0.000 0.881 191 Q CB 0.304 29.065 28.738 0.038 0.000 1.235 191 Q HN 0.901 nan 8.270 nan 0.000 0.419 192 N N 1.184 119.908 118.700 0.040 0.000 2.034 192 N HA 0.144 4.884 4.740 0.001 0.000 0.293 192 N C -0.126 175.407 175.510 0.039 0.000 1.336 192 N CA 0.659 53.731 53.050 0.037 0.000 0.819 192 N CB -0.009 38.498 38.487 0.032 0.000 1.071 192 N HN 0.657 nan 8.380 nan 0.000 0.495 193 A N 0.902 123.747 122.820 0.042 0.000 2.246 193 A HA 0.978 5.298 4.320 0.001 0.000 0.291 193 A C 0.783 178.395 177.584 0.047 0.000 1.103 193 A CA 0.393 52.461 52.037 0.050 0.000 0.844 193 A CB 0.425 19.463 19.000 0.064 0.000 1.136 193 A HN 1.927 nan 8.150 nan 0.000 0.500 194 K N -1.364 119.068 120.400 0.054 0.000 2.610 194 K HA 0.798 5.118 4.320 0.001 0.000 0.278 194 K C -0.742 175.898 176.600 0.066 0.000 0.964 194 K CA 0.206 56.528 56.287 0.058 0.000 0.859 194 K CB 0.681 33.207 32.500 0.043 0.000 1.434 194 K HN 2.637 nan 8.250 nan 0.000 0.410 195 S N -0.716 115.036 115.700 0.086 0.000 2.558 195 S HA 0.838 5.309 4.470 0.001 0.000 0.277 195 S C 1.094 175.773 174.600 0.132 0.000 1.143 195 S CA 0.490 58.743 58.200 0.088 0.000 0.865 195 S CB 0.693 63.940 63.200 0.079 0.000 1.102 195 S HN 2.513 nan 8.310 nan 0.000 0.454 196 G N 2.197 111.055 108.800 0.098 0.000 2.704 196 G HA2 -0.333 3.627 3.960 0.001 0.000 0.344 196 G HA3 -0.333 3.627 3.960 0.001 0.000 0.344 196 G C 0.782 175.707 174.900 0.042 0.000 1.200 196 G CA 1.454 46.612 45.100 0.097 0.000 0.962 196 G HN 1.322 nan 8.290 nan 0.000 0.552 197 R N -0.471 120.025 120.500 -0.006 0.000 2.476 197 R HA 0.337 4.677 4.340 0.001 0.000 0.276 197 R C -0.126 175.969 176.300 -0.342 0.000 0.941 197 R CA -0.052 55.896 56.100 -0.254 0.000 1.088 197 R CB 0.643 30.680 30.300 -0.438 0.000 1.216 197 R HN 0.474 nan 8.270 nan 0.000 0.533 198 Y N 0.809 121.093 120.300 -0.027 0.000 2.420 198 Y HA 0.635 5.185 4.550 0.000 0.000 0.334 198 Y C 0.867 176.748 175.900 -0.030 0.000 1.094 198 Y CA -0.581 57.499 58.100 -0.033 0.000 1.126 198 Y CB 1.562 39.989 38.460 -0.055 0.000 1.217 198 Y HN 0.002 nan 8.280 nan 0.000 0.462 199 S N 0.864 116.629 115.700 0.109 0.000 2.841 199 S HA 0.993 5.464 4.470 0.001 0.000 0.318 199 S C -0.827 173.802 174.600 0.049 0.000 1.127 199 S CA -0.327 57.907 58.200 0.058 0.000 0.883 199 S CB 1.274 64.489 63.200 0.024 0.000 1.271 199 S HN 1.247 nan 8.310 nan 0.000 0.567 200 V N -1.014 118.920 119.914 0.034 0.000 2.903 200 V HA 0.688 4.808 4.120 0.001 0.000 0.289 200 V C -0.806 175.306 176.094 0.029 0.000 1.355 200 V CA -0.239 62.078 62.300 0.030 0.000 0.953 200 V CB 0.861 32.698 31.823 0.023 0.000 1.102 200 V HN 1.610 nan 8.190 nan 0.000 0.435 201 N N 2.069 120.788 118.700 0.031 0.000 2.558 201 N HA 0.858 5.598 4.740 0.001 0.000 0.242 201 N C -0.598 174.939 175.510 0.046 0.000 0.979 201 N CA 0.059 53.128 53.050 0.032 0.000 0.931 201 N CB 1.234 39.734 38.487 0.022 0.000 1.122 201 N HN 2.209 nan 8.380 nan 0.000 0.508 202 F N 0.330 120.310 119.950 0.051 0.000 2.309 202 F HA 0.785 5.312 4.527 0.001 0.000 0.366 202 F C 0.702 176.539 175.800 0.063 0.000 1.104 202 F CA -0.975 57.069 58.000 0.074 0.000 1.179 202 F CB -0.548 38.497 39.000 0.074 0.000 1.437 202 F HN 0.922 nan 8.300 nan 0.000 0.528 203 K N 2.349 122.782 120.400 0.054 0.000 2.284 203 K HA 0.682 5.003 4.320 0.001 0.000 0.287 203 K C 0.216 176.836 176.600 0.033 0.000 1.081 203 K CA 0.002 56.308 56.287 0.031 0.000 0.910 203 K CB -0.011 32.495 32.500 0.009 0.000 1.088 203 K HN 1.591 nan 8.250 nan 0.000 0.478 208 S N 0.207 115.785 115.700 -0.203 0.000 2.779 208 S HA 0.746 5.216 4.470 0.001 0.000 0.293 208 S C 0.236 174.931 174.600 0.159 0.000 1.150 208 S CA 0.075 58.265 58.200 -0.018 0.000 1.057 208 S CB 0.960 64.140 63.200 -0.034 0.000 1.021 208 S HN 1.592 nan 8.310 nan 0.000 0.485 209 V N 1.813 121.893 119.914 0.277 0.000 2.611 209 V HA 0.798 4.918 4.120 0.001 0.000 0.286 209 V C 0.540 176.700 176.094 0.110 0.000 1.118 209 V CA -0.334 62.089 62.300 0.205 0.000 1.334 209 V CB -0.059 31.883 31.823 0.199 0.000 1.555 209 V HN 1.229 nan 8.190 nan 0.000 0.594 210 A N 2.035 124.901 122.820 0.076 0.000 2.396 210 A HA 0.782 5.102 4.320 0.001 0.000 0.279 210 A C 0.390 177.994 177.584 0.032 0.000 1.165 210 A CA 0.618 52.682 52.037 0.046 0.000 0.824 210 A CB -0.105 18.912 19.000 0.027 0.000 1.100 210 A HN 2.121 nan 8.150 nan 0.000 0.516 211 L N 2.030 123.271 121.223 0.031 0.000 2.476 211 L HA 0.828 5.168 4.340 0.001 0.000 0.255 211 L C 0.790 177.668 176.870 0.013 0.000 1.218 211 L CA 0.340 55.198 54.840 0.031 0.000 0.819 211 L CB 0.347 42.436 42.059 0.049 0.000 1.119 211 L HN 1.132 nan 8.230 nan 0.000 0.485 212 T N -0.010 114.557 114.554 0.022 0.000 3.335 212 T HA 0.679 5.029 4.350 0.001 0.000 0.321 212 T C -0.475 174.219 174.700 -0.010 0.000 0.960 212 T CA 0.442 62.536 62.100 -0.009 0.000 1.034 212 T CB -0.083 68.776 68.868 -0.016 0.000 1.040 212 T HN 2.194 nan 8.240 nan 0.000 0.454 213 I N 2.044 122.583 120.570 -0.052 0.000 3.079 213 I HA 0.941 5.112 4.170 0.001 0.000 0.295 213 I C 0.941 176.962 176.117 -0.161 0.000 1.094 213 I CA 0.011 61.222 61.300 -0.149 0.000 1.295 213 I CB 0.019 37.914 38.000 -0.173 0.000 1.443 213 I HN 1.253 nan 8.210 nan 0.000 0.607 224 Y N 0.206 120.342 120.300 -0.275 0.000 2.409 224 Y HA 0.819 5.369 4.550 0.000 0.000 0.339 224 Y C -0.131 175.550 175.900 -0.364 0.000 1.033 224 Y CA -1.579 56.419 58.100 -0.170 0.000 1.094 224 Y CB 1.899 40.315 38.460 -0.073 0.000 1.210 224 Y HN 0.540 nan 8.280 nan 0.000 0.456 225 F N 2.344 122.392 119.950 0.164 0.000 2.507 225 F HA 0.395 4.922 4.527 0.000 0.000 0.328 225 F C -0.314 175.535 175.800 0.082 0.000 1.136 225 F CA -1.193 56.895 58.000 0.147 0.000 0.930 225 F CB 1.164 40.306 39.000 0.237 0.000 1.166 225 F HN 0.501 nan 8.300 nan 0.000 0.436 226 c N 2.788 121.490 118.600 0.171 0.000 2.307 226 c HA 0.958 5.528 4.570 0.001 0.000 0.340 226 c C -0.032 174.013 174.090 -0.074 0.000 1.275 226 c CA -0.295 56.078 56.329 0.073 0.000 1.811 226 c CB -0.468 42.083 42.510 0.067 0.000 2.372 226 c HN 0.981 nan 8.230 nan 0.000 0.531 227 A N 2.983 125.724 122.820 -0.131 0.000 2.413 227 A HA 0.946 5.267 4.320 0.001 0.000 0.307 227 A C -0.497 177.112 177.584 0.042 0.000 1.087 227 A CA -0.175 51.663 52.037 -0.332 0.000 0.750 227 A CB 1.200 19.637 19.000 -0.939 0.000 1.296 227 A HN 2.445 nan 8.150 nan 0.000 0.423 228 L N 0.567 121.834 121.223 0.072 0.000 2.333 228 L HA 0.912 5.252 4.340 0.001 0.000 0.280 228 L C 0.313 177.410 176.870 0.378 0.000 1.004 228 L CA -0.017 54.942 54.840 0.199 0.000 0.820 228 L CB 1.093 43.215 42.059 0.105 0.000 1.247 228 L HN 1.477 nan 8.230 nan 0.000 0.416 229 G N 0.318 109.440 108.800 0.538 0.000 2.495 229 G HA2 0.495 4.455 3.960 0.001 0.000 0.318 229 G HA3 0.495 4.455 3.960 0.001 0.000 0.318 229 G C 0.294 175.433 174.900 0.398 0.000 1.257 229 G CA 0.716 46.146 45.100 0.549 0.000 0.962 229 G HN 0.895 nan 8.290 nan 0.000 0.483 230 E N 0.863 121.099 120.200 0.060 0.000 2.016 230 E HA 0.294 4.645 4.350 0.001 0.000 0.190 230 E C 1.446 177.885 176.600 -0.269 0.000 0.985 230 E CA 1.909 57.993 56.400 -0.526 0.000 0.802 230 E CB -0.309 28.540 29.700 -1.418 0.000 0.762 230 E HN 1.187 nan 8.360 nan 0.000 0.448 231 S N -1.574 114.051 115.700 -0.124 0.000 2.685 231 S HA 0.642 5.113 4.470 0.001 0.000 0.282 231 S C -0.598 173.968 174.600 -0.056 0.000 1.159 231 S CA -0.161 58.003 58.200 -0.061 0.000 0.833 231 S CB 1.757 64.840 63.200 -0.196 0.000 1.151 231 S HN 0.324 nan 8.310 nan 0.000 0.485 232 L N 2.715 123.852 121.223 -0.143 0.000 2.783 232 L HA 0.715 5.055 4.340 0.001 0.000 0.235 232 L C 1.020 177.530 176.870 -0.600 0.000 1.260 232 L CA 0.173 54.694 54.840 -0.531 0.000 1.184 232 L CB -0.842 41.050 42.059 -0.279 0.000 1.472 232 L HN 1.134 nan 8.230 nan 0.000 0.426 233 T N -0.986 113.192 114.554 -0.626 0.000 2.943 233 T HA 0.476 4.826 4.350 0.001 0.000 0.284 233 T C 1.363 175.674 174.700 -0.648 0.000 1.015 233 T CA -0.561 61.217 62.100 -0.537 0.000 1.042 233 T CB 0.699 69.354 68.868 -0.354 0.000 1.055 233 T HN 0.500 nan 8.240 nan 0.000 0.500 234 R N 0.783 121.017 120.500 -0.443 0.000 2.237 234 R HA 0.192 4.532 4.340 0.001 0.000 0.219 234 R C 1.746 177.943 176.300 -0.170 0.000 1.080 234 R CA 1.304 57.238 56.100 -0.277 0.000 0.995 234 R CB -0.410 29.700 30.300 -0.316 0.000 0.875 234 R HN 0.469 nan 8.270 nan 0.000 0.462 235 A N 1.037 123.675 122.820 -0.303 0.000 2.218 235 A HA 0.024 4.345 4.320 0.001 0.000 0.209 235 A C 0.245 177.819 177.584 -0.016 0.000 1.168 235 A CA -0.035 51.838 52.037 -0.274 0.000 0.804 235 A CB -0.037 18.813 19.000 -0.250 0.000 0.834 235 A HN 0.244 nan 8.150 nan 0.000 0.482 236 D N 1.230 121.700 120.400 0.117 0.000 2.351 236 D HA 0.433 5.073 4.640 0.001 0.000 0.251 236 D C 0.318 176.839 176.300 0.367 0.000 1.137 236 D CA 0.359 54.477 54.000 0.197 0.000 0.879 236 D CB 0.930 41.770 40.800 0.067 0.000 1.181 236 D HN 0.323 nan 8.370 nan 0.000 0.448 237 K N 2.369 122.928 120.400 0.265 0.000 2.144 237 K HA 0.447 4.767 4.320 0.001 0.000 0.270 237 K C -0.203 176.578 176.600 0.301 0.000 1.005 237 K CA -0.583 55.858 56.287 0.256 0.000 0.932 237 K CB 0.414 33.066 32.500 0.254 0.000 1.021 237 K HN 0.417 nan 8.250 nan 0.000 0.462 238 L N -0.690 120.702 121.223 0.281 0.000 2.307 238 L HA 0.842 5.182 4.340 0.001 0.000 0.284 238 L C 0.502 177.605 176.870 0.388 0.000 1.023 238 L CA -1.558 53.444 54.840 0.269 0.000 0.810 238 L CB -0.089 41.992 42.059 0.038 0.000 1.231 238 L HN 0.781 nan 8.230 nan 0.000 0.423 239 I N 0.560 121.321 120.570 0.320 0.000 3.110 239 I HA 0.739 4.910 4.170 0.001 0.000 0.314 239 I C -0.664 175.589 176.117 0.225 0.000 1.020 239 I CA -0.385 61.120 61.300 0.342 0.000 1.169 239 I CB 0.756 38.912 38.000 0.260 0.000 1.437 239 I HN 0.623 nan 8.210 nan 0.000 0.595 240 F N 1.636 121.675 119.950 0.148 0.000 2.557 240 F HA 0.626 5.153 4.527 0.000 0.000 0.316 240 F C 0.858 176.755 175.800 0.161 0.000 1.141 240 F CA -0.584 57.491 58.000 0.126 0.000 0.922 240 F CB 1.957 40.974 39.000 0.029 0.000 1.194 240 F HN 0.868 nan 8.300 nan 0.000 0.443 241 G N 1.739 110.699 108.800 0.266 0.000 2.683 241 G HA2 0.494 4.455 3.960 0.001 0.000 0.260 241 G HA3 0.494 4.455 3.960 0.001 0.000 0.260 241 G C -0.398 174.776 174.900 0.457 0.000 1.238 241 G CA -0.036 45.231 45.100 0.279 0.000 0.934 241 G HN 0.776 nan 8.290 nan 0.000 0.534 242 K N 0.000 120.588 120.400 0.313 0.000 2.780 242 K HA 0.000 4.320 4.320 0.001 0.000 0.191 242 K CA 0.000 56.494 56.287 0.346 0.000 0.838 242 K CB 0.000 32.637 32.500 0.228 0.000 1.064 242 K HN 0.000 nan 8.250 nan 0.000 0.543