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 3eur_1_A DATA FIRST_RESID 0 DATA SEQUENCE AKNRLGTKAL NFTYTLDSGV KGTLYQFPAE YTLLFINNPG CHACAEXIEG DATA SEQUENCE LKASPVINGF TAAKKLKVLS IYPDEELDEW KKHRNDFAKE WTNGYDKELV DATA SEQUENCE IKNKNLYDLR AIPTLYLLDK NKTVLLKDAT LQKVEQYLAE 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.569 177.584 -0.024 0.000 1.274 0 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 0 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 1 K N 0.419 120.786 120.400 -0.056 0.000 3.071 1 K HA -0.311 4.008 4.320 -0.001 0.000 0.262 1 K C -0.004 176.555 176.600 -0.068 0.000 0.977 1 K CA 1.837 58.074 56.287 -0.084 0.000 0.721 1 K CB -2.881 29.589 32.500 -0.049 0.000 1.293 1 K HN 1.122 nan 8.250 nan 0.000 0.475 2 N N -1.280 117.370 118.700 -0.083 0.000 2.741 2 N HA -0.268 4.472 4.740 -0.001 0.000 0.250 2 N C 0.005 175.582 175.510 0.111 0.000 1.115 2 N CA 1.282 54.325 53.050 -0.012 0.000 0.724 2 N CB -0.871 37.556 38.487 -0.099 0.000 1.090 2 N HN 0.868 nan 8.380 nan 0.000 0.558 3 R N 0.429 120.964 120.500 0.058 0.000 2.641 3 R HA 0.352 4.692 4.340 -0.001 0.000 0.269 3 R C 0.282 176.620 176.300 0.064 0.000 1.074 3 R CA -0.749 55.388 56.100 0.060 0.000 1.133 3 R CB 0.516 30.836 30.300 0.033 0.000 1.029 3 R HN 0.133 nan 8.270 nan 0.000 0.488 4 L N 2.664 123.919 121.223 0.053 0.000 2.678 4 L HA 0.008 4.348 4.340 -0.001 0.000 0.285 4 L C 1.232 178.127 176.870 0.041 0.000 1.233 4 L CA 2.481 57.347 54.840 0.044 0.000 0.920 4 L CB 0.183 42.260 42.059 0.030 0.000 1.176 4 L HN 1.041 nan 8.230 nan 0.000 0.495 5 G N 1.789 110.615 108.800 0.044 0.000 2.159 5 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.256 5 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.256 5 G C 0.304 175.221 174.900 0.029 0.000 0.977 5 G CA 0.580 45.702 45.100 0.037 0.000 0.652 5 G HN 1.152 nan 8.290 nan 0.000 0.531 6 T N -2.682 111.892 114.554 0.033 0.000 2.942 6 T HA 0.683 5.033 4.350 -0.001 0.000 0.289 6 T C -0.073 174.644 174.700 0.028 0.000 1.044 6 T CA -0.306 61.807 62.100 0.023 0.000 1.023 6 T CB 2.412 71.291 68.868 0.020 0.000 1.123 6 T HN 0.379 nan 8.240 nan 0.000 0.512 7 K N 1.108 121.519 120.400 0.017 0.000 2.339 7 K HA 0.540 4.859 4.320 -0.001 0.000 0.286 7 K C 0.496 177.140 176.600 0.073 0.000 1.050 7 K CA -0.600 55.700 56.287 0.020 0.000 0.956 7 K CB 0.322 32.804 32.500 -0.030 0.000 0.990 7 K HN 0.848 nan 8.250 nan 0.000 0.475 8 A N 4.536 127.423 122.820 0.113 0.000 2.507 8 A HA 0.083 4.403 4.320 -0.001 0.000 0.235 8 A C 0.029 177.734 177.584 0.201 0.000 1.070 8 A CA -0.304 51.808 52.037 0.125 0.000 0.768 8 A CB 0.145 19.266 19.000 0.202 0.000 1.011 8 A HN 0.683 nan 8.150 nan 0.000 0.502 9 L N 2.238 123.477 121.223 0.026 0.000 2.416 9 L HA 0.061 4.401 4.340 -0.001 0.000 0.272 9 L C 0.769 177.703 176.870 0.107 0.000 1.161 9 L CA 0.164 55.022 54.840 0.031 0.000 0.845 9 L CB -0.060 41.906 42.059 -0.156 0.000 1.119 9 L HN 0.879 nan 8.230 nan 0.000 0.464 10 N N 2.973 121.507 118.700 -0.277 0.000 2.399 10 N HA 0.446 5.186 4.740 -0.001 0.000 0.250 10 N C -0.786 174.627 175.510 -0.163 0.000 1.272 10 N CA 0.036 52.701 53.050 -0.641 0.000 0.928 10 N CB 0.645 38.360 38.487 -1.287 0.000 1.158 10 N HN 0.340 nan 8.380 nan 0.000 0.463 11 F N -2.668 117.156 119.950 -0.210 0.000 2.741 11 F HA 0.438 4.965 4.527 -0.000 0.000 0.311 11 F C -1.016 174.703 175.800 -0.136 0.000 1.149 11 F CA -1.035 56.883 58.000 -0.136 0.000 0.930 11 F CB 0.613 39.565 39.000 -0.078 0.000 1.312 11 F HN 0.115 nan 8.300 nan 0.000 0.450 12 T N 2.333 116.910 114.554 0.038 0.000 2.767 12 T HA 0.488 4.838 4.350 -0.001 0.000 0.288 12 T C -1.075 173.650 174.700 0.042 0.000 0.963 12 T CA -0.313 61.727 62.100 -0.101 0.000 1.019 12 T CB 0.366 69.148 68.868 -0.144 0.000 0.923 12 T HN 0.624 nan 8.240 nan 0.000 0.468 13 Y N 0.209 120.488 120.300 -0.035 0.000 2.487 13 Y HA 0.808 5.358 4.550 -0.001 0.000 0.337 13 Y C -0.179 175.570 175.900 -0.252 0.000 1.076 13 Y CA -1.201 56.830 58.100 -0.115 0.000 1.115 13 Y CB 0.869 39.307 38.460 -0.036 0.000 1.235 13 Y HN 0.383 nan 8.280 nan 0.000 0.468 14 T N 4.513 118.873 114.554 -0.324 0.000 2.824 14 T HA 0.510 4.860 4.350 -0.001 0.000 0.282 14 T C -0.206 174.303 174.700 -0.319 0.000 0.993 14 T CA -0.703 61.112 62.100 -0.476 0.000 0.967 14 T CB 0.825 69.144 68.868 -0.916 0.000 0.960 14 T HN 0.618 nan 8.240 nan 0.000 0.441 15 L N 1.845 123.076 121.223 0.014 0.000 2.454 15 L HA 0.336 4.675 4.340 -0.001 0.000 0.256 15 L C 1.878 178.938 176.870 0.317 0.000 1.136 15 L CA -0.547 54.420 54.840 0.211 0.000 0.804 15 L CB 0.383 42.580 42.059 0.230 0.000 1.181 15 L HN 0.667 nan 8.230 nan 0.000 0.469 16 D N -0.067 120.621 120.400 0.480 0.000 2.190 16 D HA -0.208 4.432 4.640 -0.001 0.000 0.200 16 D C 1.938 178.401 176.300 0.271 0.000 0.992 16 D CA 1.712 55.983 54.000 0.452 0.000 0.854 16 D CB 0.277 41.281 40.800 0.340 0.000 0.936 16 D HN 0.593 nan 8.370 nan 0.000 0.462 17 S N -1.755 114.066 115.700 0.201 0.000 2.515 17 S HA 0.157 4.627 4.470 -0.001 0.000 0.231 17 S C 1.911 176.581 174.600 0.117 0.000 0.987 17 S CA 0.783 59.065 58.200 0.136 0.000 0.936 17 S CB 0.024 63.292 63.200 0.114 0.000 0.766 17 S HN 0.535 nan 8.310 nan 0.000 0.528 18 G N 0.135 109.011 108.800 0.127 0.000 2.195 18 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.246 18 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.246 18 G C 0.101 175.015 174.900 0.024 0.000 0.984 18 G CA -0.071 45.076 45.100 0.079 0.000 0.633 18 G HN 0.653 nan 8.290 nan 0.000 0.525 19 V N 2.486 122.423 119.914 0.038 0.000 2.673 19 V HA 0.322 4.442 4.120 -0.001 0.000 0.303 19 V C 0.591 176.649 176.094 -0.061 0.000 1.046 19 V CA 0.231 62.536 62.300 0.008 0.000 1.126 19 V CB 1.230 33.084 31.823 0.052 0.000 0.934 19 V HN 0.289 nan 8.190 nan 0.000 0.487 20 K N 3.533 123.859 120.400 -0.124 0.000 2.164 20 K HA 0.759 5.079 4.320 -0.001 0.000 0.258 20 K C 0.101 176.483 176.600 -0.364 0.000 0.951 20 K CA -0.244 55.886 56.287 -0.261 0.000 0.844 20 K CB 2.058 34.432 32.500 -0.210 0.000 1.099 20 K HN 0.886 nan 8.250 nan 0.000 0.435 21 G N 0.143 108.484 108.800 -0.766 0.000 2.682 21 G HA2 0.527 4.486 3.960 -0.001 0.000 0.290 21 G HA3 0.527 4.486 3.960 -0.001 0.000 0.290 21 G C -1.062 173.283 174.900 -0.925 0.000 1.425 21 G CA -0.524 44.117 45.100 -0.765 0.000 0.807 21 G HN 0.517 nan 8.290 nan 0.000 0.482 22 T N -1.611 112.683 114.554 -0.433 0.000 2.930 22 T HA 0.474 4.824 4.350 -0.001 0.000 0.290 22 T C 1.237 175.849 174.700 -0.148 0.000 1.052 22 T CA -0.494 61.405 62.100 -0.336 0.000 1.017 22 T CB 1.730 70.438 68.868 -0.268 0.000 1.137 22 T HN 0.717 nan 8.240 nan 0.000 0.511 23 L N 0.803 121.757 121.223 -0.450 0.000 2.012 23 L HA -0.034 4.305 4.340 -0.001 0.000 0.210 23 L C 2.052 178.997 176.870 0.125 0.000 1.073 23 L CA 1.949 56.611 54.840 -0.298 0.000 0.748 23 L CB -1.182 40.507 42.059 -0.616 0.000 0.891 23 L HN 0.786 nan 8.230 nan 0.000 0.431 24 Y N -0.114 120.125 120.300 -0.101 0.000 2.421 24 Y HA -0.099 4.451 4.550 0.000 0.000 0.292 24 Y C 2.530 178.439 175.900 0.015 0.000 1.136 24 Y CA 0.837 58.920 58.100 -0.029 0.000 1.255 24 Y CB -0.850 37.584 38.460 -0.044 0.000 0.991 24 Y HN 0.474 nan 8.280 nan 0.000 0.552 25 Q N -1.331 118.575 119.800 0.176 0.000 2.451 25 Q HA -0.021 4.318 4.340 -0.001 0.000 0.206 25 Q C -0.092 176.018 176.000 0.183 0.000 0.947 25 Q CA -0.043 55.837 55.803 0.128 0.000 0.937 25 Q CB -0.014 28.764 28.738 0.066 0.000 1.025 25 Q HN 0.228 nan 8.270 nan 0.000 0.511 26 F N 3.964 123.958 119.950 0.074 0.000 2.438 26 F HA 0.240 4.766 4.527 -0.001 0.000 0.360 26 F C -2.213 173.623 175.800 0.060 0.000 1.118 26 F CA -3.018 55.034 58.000 0.087 0.000 1.164 26 F CB 0.873 39.931 39.000 0.097 0.000 1.131 26 F HN -0.109 nan 8.300 nan 0.000 0.527 27 P HA 0.506 nan 4.420 nan 0.000 0.293 27 P C -1.649 175.468 177.300 -0.305 0.000 1.300 27 P CA -0.286 62.681 63.100 -0.221 0.000 0.792 27 P CB 1.568 33.172 31.700 -0.158 0.000 0.925 28 A N 2.233 124.980 122.820 -0.122 0.000 2.582 28 A HA 0.221 4.540 4.320 -0.001 0.000 0.297 28 A C 0.898 178.481 177.584 -0.002 0.000 1.059 28 A CA -0.506 51.503 52.037 -0.047 0.000 0.705 28 A CB 0.749 19.764 19.000 0.024 0.000 1.279 28 A HN 0.513 nan 8.150 nan 0.000 0.404 29 E N 0.285 120.491 120.200 0.010 0.000 2.085 29 E HA -0.122 4.227 4.350 -0.001 0.000 0.194 29 E C -0.608 175.824 176.600 -0.280 0.000 0.994 29 E CA 1.557 57.894 56.400 -0.105 0.000 0.801 29 E CB -0.020 29.660 29.700 -0.033 0.000 0.743 29 E HN 0.630 nan 8.360 nan 0.000 0.453 30 Y N -0.676 119.696 120.300 0.119 0.000 2.406 30 Y HA 0.312 4.862 4.550 -0.000 0.000 0.340 30 Y C -0.607 175.374 175.900 0.135 0.000 0.975 30 Y CA -0.936 57.233 58.100 0.115 0.000 1.056 30 Y CB 2.382 40.907 38.460 0.109 0.000 1.210 30 Y HN -0.302 nan 8.280 nan 0.000 0.448 31 T N 4.665 119.386 114.554 0.278 0.000 2.771 31 T HA 0.344 4.694 4.350 -0.001 0.000 0.281 31 T C -1.042 173.766 174.700 0.179 0.000 0.982 31 T CA -0.485 61.782 62.100 0.279 0.000 0.978 31 T CB 0.703 69.752 68.868 0.301 0.000 0.930 31 T HN 0.343 nan 8.240 nan 0.000 0.447 32 L N 5.452 126.746 121.223 0.118 0.000 2.272 32 L HA 0.511 4.851 4.340 -0.001 0.000 0.284 32 L C -0.766 176.117 176.870 0.023 0.000 1.045 32 L CA -0.829 54.031 54.840 0.033 0.000 0.842 32 L CB 0.317 42.340 42.059 -0.060 0.000 1.224 32 L HN 0.511 nan 8.230 nan 0.000 0.430 33 L N 5.800 127.067 121.223 0.073 0.000 2.313 33 L HA 0.396 4.735 4.340 -0.001 0.000 0.282 33 L C -1.126 175.832 176.870 0.146 0.000 1.092 33 L CA 0.280 55.156 54.840 0.059 0.000 0.831 33 L CB 0.575 42.669 42.059 0.060 0.000 1.159 33 L HN 0.531 nan 8.230 nan 0.000 0.442 34 F N 7.375 127.268 119.950 -0.096 0.000 2.359 34 F HA 0.518 5.044 4.527 -0.001 0.000 0.369 34 F C -0.635 175.135 175.800 -0.049 0.000 1.084 34 F CA -1.768 56.193 58.000 -0.064 0.000 1.096 34 F CB 0.347 39.281 39.000 -0.110 0.000 1.335 34 F HN 0.316 nan 8.300 nan 0.000 0.457 35 I N 7.696 128.316 120.570 0.083 0.000 2.352 35 I HA 0.236 4.406 4.170 -0.001 0.000 0.290 35 I C -0.222 175.840 176.117 -0.092 0.000 1.036 35 I CA -0.228 61.004 61.300 -0.112 0.000 1.336 35 I CB 0.517 38.452 38.000 -0.108 0.000 1.407 35 I HN 0.575 nan 8.210 nan 0.000 0.497 36 N N 5.328 123.923 118.700 -0.175 0.000 2.416 36 N HA 0.318 5.058 4.740 -0.001 0.000 0.276 36 N C -1.584 174.000 175.510 0.123 0.000 1.261 36 N CA -0.787 52.206 53.050 -0.096 0.000 0.790 36 N CB 2.467 40.709 38.487 -0.410 0.000 1.554 36 N HN 0.421 nan 8.380 nan 0.000 0.481 37 N N 0.975 119.767 118.700 0.153 0.000 2.577 37 N HA 0.334 5.074 4.740 -0.001 0.000 0.275 37 N C -2.425 173.132 175.510 0.078 0.000 1.091 37 N CA -1.615 51.593 53.050 0.264 0.000 0.843 37 N CB 1.885 40.500 38.487 0.212 0.000 1.295 37 N HN 0.337 nan 8.380 nan 0.000 0.530 38 P HA 0.148 nan 4.420 nan 0.000 0.245 38 P C 0.895 177.839 177.300 -0.593 0.000 1.212 38 P CA 0.253 63.197 63.100 -0.259 0.000 0.774 38 P CB -0.085 31.453 31.700 -0.269 0.000 0.999 39 G N 0.191 108.772 108.800 -0.365 0.000 3.324 39 G HA2 0.156 4.116 3.960 -0.001 0.000 0.232 39 G HA3 0.156 4.116 3.960 -0.001 0.000 0.232 39 G C 0.192 174.977 174.900 -0.192 0.000 1.213 39 G CA 0.011 44.948 45.100 -0.271 0.000 1.637 39 G HN 0.484 nan 8.290 nan 0.000 0.572 40 C N -2.336 116.834 119.300 -0.216 0.000 3.307 40 C HA 0.539 4.999 4.460 -0.001 0.000 0.333 40 C C 1.037 175.936 174.990 -0.152 0.000 1.291 40 C CA -0.954 57.951 59.018 -0.188 0.000 1.273 40 C CB 0.811 28.514 27.740 -0.062 0.000 1.580 40 C HN 0.385 nan 8.230 nan 0.000 0.481 41 H N 1.549 120.625 119.070 0.009 0.000 2.357 41 H HA -0.010 4.546 4.556 -0.001 0.000 0.301 41 H C 2.301 177.644 175.328 0.025 0.000 1.082 41 H CA 2.461 58.518 56.048 0.015 0.000 1.342 41 H CB -0.447 29.324 29.762 0.015 0.000 1.389 41 H HN 0.908 nan 8.280 nan 0.000 0.511 42 A N 0.487 123.397 122.820 0.150 0.000 1.933 42 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 42 A C 2.812 180.463 177.584 0.112 0.000 1.175 42 A CA 1.461 53.562 52.037 0.107 0.000 0.628 42 A CB -1.050 18.004 19.000 0.089 0.000 0.814 42 A HN 0.470 nan 8.150 nan 0.000 0.444 43 C N -1.144 118.224 119.300 0.113 0.000 2.446 43 C HA 0.074 4.534 4.460 -0.001 0.000 0.277 43 C C 3.329 178.406 174.990 0.144 0.000 1.275 43 C CA 0.730 59.849 59.018 0.168 0.000 1.727 43 C CB -1.322 26.488 27.740 0.116 0.000 2.010 43 C HN 0.712 nan 8.230 nan 0.000 0.486 44 A N 0.319 123.182 122.820 0.070 0.000 1.908 44 A HA -0.099 4.221 4.320 -0.001 0.000 0.218 44 A C 1.275 178.902 177.584 0.073 0.000 1.181 44 A CA 1.431 53.500 52.037 0.053 0.000 0.627 44 A CB -0.356 18.678 19.000 0.056 0.000 0.818 44 A HN 0.587 nan 8.150 nan 0.000 0.445 48 E N 1.948 122.213 120.200 0.108 0.000 2.274 48 E HA -0.031 4.319 4.350 -0.001 0.000 0.194 48 E C 2.020 178.663 176.600 0.070 0.000 0.996 48 E CA 1.233 57.680 56.400 0.078 0.000 0.840 48 E CB -0.073 29.652 29.700 0.042 0.000 0.772 48 E HN 0.623 nan 8.360 nan 0.000 0.491 49 G N 1.313 110.141 108.800 0.046 0.000 2.402 49 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.216 49 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.216 49 G C 1.565 176.484 174.900 0.031 0.000 1.162 49 G CA 0.320 45.432 45.100 0.020 0.000 0.777 49 G HN 0.086 nan 8.290 nan 0.000 0.539 50 L N -0.046 121.200 121.223 0.038 0.000 2.046 50 L HA -0.033 4.306 4.340 -0.001 0.000 0.208 50 L C 2.942 179.960 176.870 0.247 0.000 1.077 50 L CA 1.192 56.072 54.840 0.067 0.000 0.747 50 L CB -0.222 41.799 42.059 -0.063 0.000 0.896 50 L HN 0.160 nan 8.230 nan 0.000 0.432 51 K N -0.169 120.418 120.400 0.312 0.000 2.097 51 K HA -0.111 4.209 4.320 -0.001 0.000 0.206 51 K C 2.076 178.756 176.600 0.133 0.000 1.049 51 K CA 1.337 57.766 56.287 0.236 0.000 0.933 51 K CB -0.175 32.400 32.500 0.125 0.000 0.717 51 K HN 0.292 nan 8.250 nan 0.000 0.442 52 A N 0.841 123.718 122.820 0.096 0.000 2.081 52 A HA 0.006 4.326 4.320 -0.001 0.000 0.214 52 A C 1.129 178.747 177.584 0.057 0.000 1.158 52 A CA 0.070 52.144 52.037 0.061 0.000 0.724 52 A CB 0.065 19.089 19.000 0.041 0.000 0.826 52 A HN 0.176 nan 8.150 nan 0.000 0.463 53 S N 0.781 116.517 115.700 0.060 0.000 2.509 53 S HA 0.204 4.674 4.470 -0.001 0.000 0.287 53 S C -1.402 173.233 174.600 0.057 0.000 1.248 53 S CA -1.107 57.119 58.200 0.043 0.000 1.089 53 S CB 0.674 63.890 63.200 0.026 0.000 0.900 53 S HN 0.144 nan 8.310 nan 0.000 0.496 54 P HA -0.114 nan 4.420 nan 0.000 0.215 54 P C 1.555 178.904 177.300 0.082 0.000 1.157 54 P CA 0.772 63.907 63.100 0.058 0.000 0.868 54 P CB 0.028 31.754 31.700 0.044 0.000 0.788 55 V N -0.478 119.481 119.914 0.075 0.000 2.295 55 V HA -0.233 3.887 4.120 -0.001 0.000 0.246 55 V C 2.372 178.562 176.094 0.160 0.000 1.049 55 V CA 1.708 64.078 62.300 0.116 0.000 1.024 55 V CB -1.104 30.752 31.823 0.055 0.000 0.648 55 V HN 0.041 nan 8.190 nan 0.000 0.447 56 I N 0.466 121.081 120.570 0.075 0.000 2.226 56 I HA -0.203 3.967 4.170 -0.001 0.000 0.245 56 I C 2.300 178.516 176.117 0.165 0.000 1.100 56 I CA 1.341 62.686 61.300 0.076 0.000 1.374 56 I CB -0.497 37.508 38.000 0.009 0.000 1.057 56 I HN 0.354 nan 8.210 nan 0.000 0.413 57 N N 1.117 119.906 118.700 0.148 0.000 2.309 57 N HA -0.105 4.635 4.740 -0.001 0.000 0.182 57 N C 1.894 177.488 175.510 0.140 0.000 1.018 57 N CA 1.429 54.569 53.050 0.150 0.000 0.876 57 N CB -0.577 37.981 38.487 0.119 0.000 0.972 57 N HN 0.431 nan 8.380 nan 0.000 0.434 58 G N 0.050 108.937 108.800 0.145 0.000 2.418 58 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.217 58 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.217 58 G C 1.285 176.223 174.900 0.063 0.000 1.158 58 G CA 0.246 45.399 45.100 0.088 0.000 0.771 58 G HN 0.189 nan 8.290 nan 0.000 0.545 59 F N 1.780 121.742 119.950 0.021 0.000 2.186 59 F HA -0.038 4.488 4.527 -0.001 0.000 0.299 59 F C 3.217 179.054 175.800 0.061 0.000 1.090 59 F CA 1.755 59.768 58.000 0.023 0.000 1.307 59 F CB -0.568 38.413 39.000 -0.031 0.000 1.019 59 F HN 0.231 nan 8.300 nan 0.000 0.489 60 T N -2.198 112.503 114.554 0.245 0.000 2.777 60 T HA -0.109 4.241 4.350 -0.001 0.000 0.266 60 T C 2.191 176.976 174.700 0.141 0.000 1.040 60 T CA 0.968 63.188 62.100 0.201 0.000 1.141 60 T CB -0.872 68.133 68.868 0.229 0.000 0.868 60 T HN 0.155 nan 8.240 nan 0.000 0.444 61 A N 1.793 124.678 122.820 0.109 0.000 1.972 61 A HA 0.425 4.744 4.320 -0.001 0.000 0.219 61 A C 2.606 180.214 177.584 0.040 0.000 1.169 61 A CA 1.524 53.602 52.037 0.069 0.000 0.635 61 A CB -1.146 17.885 19.000 0.052 0.000 0.810 61 A HN 0.798 nan 8.150 nan 0.000 0.446 62 A N -1.593 121.237 122.820 0.016 0.000 2.238 62 A HA 0.254 4.574 4.320 -0.001 0.000 0.208 62 A C 0.971 178.568 177.584 0.021 0.000 1.177 62 A CA 0.907 52.935 52.037 -0.015 0.000 0.804 62 A CB -0.138 18.800 19.000 -0.103 0.000 0.823 62 A HN 0.348 nan 8.150 nan 0.000 0.482 63 K N -1.397 119.041 120.400 0.062 0.000 3.391 63 K HA -0.205 4.115 4.320 -0.001 0.000 0.307 63 K C 0.600 177.263 176.600 0.104 0.000 1.304 63 K CA 1.641 57.974 56.287 0.077 0.000 0.904 63 K CB -1.987 30.541 32.500 0.047 0.000 1.293 63 K HN 0.706 nan 8.250 nan 0.000 0.470 64 K N 0.176 120.668 120.400 0.155 0.000 2.166 64 K HA 0.152 4.472 4.320 -0.001 0.000 0.201 64 K C 1.127 177.953 176.600 0.376 0.000 1.052 64 K CA 0.466 56.914 56.287 0.268 0.000 0.969 64 K CB 0.340 33.036 32.500 0.326 0.000 0.761 64 K HN 0.177 nan 8.250 nan 0.000 0.459 65 L N 1.352 122.782 121.223 0.345 0.000 2.346 65 L HA 0.325 4.664 4.340 -0.001 0.000 0.276 65 L C -1.483 175.526 176.870 0.232 0.000 1.006 65 L CA -0.591 54.437 54.840 0.313 0.000 0.817 65 L CB 1.371 43.582 42.059 0.252 0.000 1.272 65 L HN -0.136 nan 8.230 nan 0.000 0.421 66 K N 3.923 124.466 120.400 0.239 0.000 2.378 66 K HA 0.536 4.856 4.320 -0.001 0.000 0.252 66 K C -1.399 175.357 176.600 0.260 0.000 0.931 66 K CA -0.860 55.588 56.287 0.268 0.000 0.794 66 K CB 2.647 35.304 32.500 0.262 0.000 1.181 66 K HN 0.317 nan 8.250 nan 0.000 0.425 67 V N 3.651 123.650 119.914 0.141 0.000 2.432 67 V HA 0.208 4.328 4.120 -0.001 0.000 0.275 67 V C -0.589 175.510 176.094 0.008 0.000 1.043 67 V CA -0.688 61.562 62.300 -0.084 0.000 0.925 67 V CB 0.979 32.413 31.823 -0.648 0.000 0.985 67 V HN 0.490 nan 8.190 nan 0.000 0.466 68 L N 5.611 126.750 121.223 -0.140 0.000 2.318 68 L HA 0.536 4.876 4.340 -0.001 0.000 0.277 68 L C 0.197 176.933 176.870 -0.222 0.000 1.008 68 L CA 0.355 54.976 54.840 -0.365 0.000 0.846 68 L CB 1.508 43.091 42.059 -0.793 0.000 1.220 68 L HN 0.676 nan 8.230 nan 0.000 0.423 69 S N 5.269 120.850 115.700 -0.197 0.000 2.513 69 S HA 0.677 5.147 4.470 -0.001 0.000 0.276 69 S C -0.530 173.891 174.600 -0.299 0.000 1.254 69 S CA -0.481 57.565 58.200 -0.257 0.000 1.053 69 S CB 0.619 63.583 63.200 -0.394 0.000 0.958 69 S HN 0.570 nan 8.310 nan 0.000 0.491 70 I N 5.215 125.606 120.570 -0.299 0.000 2.499 70 I HA 0.470 4.640 4.170 -0.001 0.000 0.288 70 I C -1.748 174.237 176.117 -0.221 0.000 1.048 70 I CA -0.866 60.264 61.300 -0.284 0.000 1.062 70 I CB 1.686 39.435 38.000 -0.419 0.000 1.238 70 I HN 0.775 nan 8.210 nan 0.000 0.426 71 Y N 10.128 130.235 120.300 -0.322 0.000 2.367 71 Y HA 0.637 5.186 4.550 -0.001 0.000 0.342 71 Y C -2.134 173.612 175.900 -0.256 0.000 0.979 71 Y CA -2.335 55.606 58.100 -0.264 0.000 1.161 71 Y CB 1.449 39.686 38.460 -0.371 0.000 1.155 71 Y HN 0.488 nan 8.280 nan 0.000 0.503 72 P HA 0.150 nan 4.420 nan 0.000 0.275 72 P C -0.619 176.326 177.300 -0.591 0.000 1.310 72 P CA 0.390 63.175 63.100 -0.526 0.000 0.904 72 P CB 1.155 32.627 31.700 -0.379 0.000 1.381 73 D N 0.362 120.142 120.400 -1.033 0.000 2.567 73 D HA 0.168 4.808 4.640 -0.001 0.000 0.275 73 D C 0.874 176.894 176.300 -0.466 0.000 1.195 73 D CA -0.305 53.297 54.000 -0.664 0.000 1.087 73 D CB 0.837 41.356 40.800 -0.467 0.000 1.165 73 D HN -0.192 nan 8.370 nan 0.000 0.609 74 E N -0.224 119.906 120.200 -0.117 0.000 2.452 74 E HA 0.030 4.379 4.350 -0.001 0.000 0.197 74 E C -0.249 176.425 176.600 0.124 0.000 1.022 74 E CA 0.303 56.709 56.400 0.010 0.000 0.890 74 E CB 0.326 30.027 29.700 0.001 0.000 0.918 74 E HN 0.186 nan 8.360 nan 0.000 0.496 75 E N 1.183 121.550 120.200 0.278 0.000 2.028 75 E HA 0.018 4.368 4.350 -0.001 0.000 0.275 75 E C 0.775 177.472 176.600 0.161 0.000 1.171 75 E CA -0.133 56.388 56.400 0.201 0.000 1.186 75 E CB 0.497 30.307 29.700 0.183 0.000 1.256 75 E HN 0.142 nan 8.360 nan 0.000 0.474 76 L N 1.545 122.819 121.223 0.085 0.000 2.042 76 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 76 L C 1.229 178.111 176.870 0.020 0.000 1.076 76 L CA 1.939 56.754 54.840 -0.042 0.000 0.749 76 L CB -0.060 41.867 42.059 -0.220 0.000 0.893 76 L HN 0.126 nan 8.230 nan 0.000 0.432 77 D N -0.529 119.884 120.400 0.022 0.000 2.144 77 D HA -0.224 4.415 4.640 -0.001 0.000 0.199 77 D C 2.097 178.415 176.300 0.029 0.000 0.984 77 D CA 1.429 55.443 54.000 0.023 0.000 0.834 77 D CB 0.027 40.835 40.800 0.014 0.000 0.955 77 D HN 0.564 nan 8.370 nan 0.000 0.465 78 E N -0.796 119.432 120.200 0.045 0.000 2.072 78 E HA -0.155 4.194 4.350 -0.001 0.000 0.191 78 E C 1.970 178.623 176.600 0.088 0.000 0.985 78 E CA 0.582 57.024 56.400 0.070 0.000 0.801 78 E CB -0.147 29.606 29.700 0.088 0.000 0.750 78 E HN 0.316 nan 8.360 nan 0.000 0.452 79 W N 1.947 123.103 121.300 -0.239 0.000 2.318 79 W HA -0.219 4.440 4.660 -0.001 0.000 0.313 79 W C 1.900 178.359 176.519 -0.101 0.000 1.221 79 W CA 1.983 59.140 57.345 -0.313 0.000 1.266 79 W CB -0.007 29.066 29.460 -0.645 0.000 1.150 79 W HN -0.072 nan 8.180 nan 0.000 0.496 80 K N 0.140 120.570 120.400 0.050 0.000 2.147 80 K HA -0.242 4.078 4.320 -0.001 0.000 0.205 80 K C 2.065 178.549 176.600 -0.192 0.000 1.049 80 K CA 1.709 57.933 56.287 -0.104 0.000 0.936 80 K CB -0.403 32.129 32.500 0.055 0.000 0.722 80 K HN 0.219 nan 8.250 nan 0.000 0.446 81 K N 0.596 120.914 120.400 -0.137 0.000 2.057 81 K HA -0.170 4.149 4.320 -0.001 0.000 0.207 81 K C 1.236 177.645 176.600 -0.318 0.000 1.049 81 K CA 1.581 57.749 56.287 -0.199 0.000 0.931 81 K CB -0.032 32.360 32.500 -0.180 0.000 0.714 81 K HN 0.225 nan 8.250 nan 0.000 0.440 82 H N -0.325 118.593 119.070 -0.253 0.000 2.539 82 H HA 0.118 4.673 4.556 -0.001 0.000 0.269 82 H C 1.636 176.780 175.328 -0.308 0.000 0.980 82 H CA 0.299 56.191 56.048 -0.260 0.000 1.152 82 H CB 0.411 30.037 29.762 -0.227 0.000 1.407 82 H HN 0.288 nan 8.280 nan 0.000 0.564 83 R N 0.370 120.655 120.500 -0.358 0.000 2.120 83 R HA -0.089 4.251 4.340 -0.001 0.000 0.234 83 R C 0.616 176.876 176.300 -0.067 0.000 1.123 83 R CA 1.832 57.704 56.100 -0.380 0.000 0.975 83 R CB -0.366 29.444 30.300 -0.816 0.000 0.866 83 R HN 0.231 nan 8.270 nan 0.000 0.446 84 N N 0.669 119.295 118.700 -0.124 0.000 2.521 84 N HA -0.053 4.686 4.740 -0.001 0.000 0.188 84 N C 0.259 175.703 175.510 -0.109 0.000 1.146 84 N CA 0.689 53.685 53.050 -0.089 0.000 0.893 84 N CB 0.165 38.592 38.487 -0.100 0.000 0.975 84 N HN 0.280 nan 8.380 nan 0.000 0.451 85 D N 0.132 120.434 120.400 -0.163 0.000 2.219 85 D HA -0.065 4.574 4.640 -0.001 0.000 0.205 85 D C 0.019 176.132 176.300 -0.312 0.000 0.970 85 D CA 0.730 54.579 54.000 -0.253 0.000 0.851 85 D CB -0.027 40.569 40.800 -0.339 0.000 0.943 85 D HN 0.163 nan 8.370 nan 0.000 0.488 86 F N 0.921 120.827 119.950 -0.073 0.000 2.418 86 F HA 0.367 4.894 4.527 -0.001 0.000 0.341 86 F C 1.169 176.689 175.800 -0.467 0.000 1.120 86 F CA -1.202 56.730 58.000 -0.114 0.000 1.232 86 F CB 0.366 39.450 39.000 0.140 0.000 1.175 86 F HN -0.230 nan 8.300 nan 0.000 0.569 87 A N 2.981 125.187 122.820 -1.025 0.000 2.540 87 A HA 0.106 4.426 4.320 -0.001 0.000 0.239 87 A C 1.445 178.736 177.584 -0.487 0.000 1.061 87 A CA -0.287 51.172 52.037 -0.963 0.000 0.758 87 A CB 0.056 18.075 19.000 -1.634 0.000 0.991 87 A HN 0.977 nan 8.150 nan 0.000 0.502 88 K N 1.427 121.680 120.400 -0.245 0.000 2.147 88 K HA -0.188 4.132 4.320 -0.001 0.000 0.205 88 K C 0.779 177.375 176.600 -0.006 0.000 1.049 88 K CA 1.970 58.211 56.287 -0.078 0.000 0.936 88 K CB -0.130 32.342 32.500 -0.047 0.000 0.722 88 K HN 0.633 nan 8.250 nan 0.000 0.446 89 E N 0.352 120.529 120.200 -0.038 0.000 2.204 89 E HA -0.066 4.284 4.350 -0.001 0.000 0.194 89 E C 0.105 176.887 176.600 0.304 0.000 0.989 89 E CA 0.692 57.159 56.400 0.112 0.000 0.824 89 E CB -0.102 29.674 29.700 0.127 0.000 0.756 89 E HN 0.321 nan 8.360 nan 0.000 0.477 90 W N 0.995 122.382 121.300 0.145 0.000 2.093 90 W HA 0.226 4.885 4.660 -0.001 0.000 0.352 90 W C 0.252 176.845 176.519 0.123 0.000 1.294 90 W CA -0.677 56.762 57.345 0.157 0.000 1.290 90 W CB -0.181 29.390 29.460 0.186 0.000 1.149 90 W HN -0.316 nan 8.180 nan 0.000 0.606 91 T N 2.960 117.717 114.554 0.338 0.000 2.738 91 T HA 0.123 4.473 4.350 -0.001 0.000 0.298 91 T C -0.296 174.403 174.700 -0.002 0.000 0.962 91 T CA -0.455 61.742 62.100 0.162 0.000 0.972 91 T CB 0.130 69.107 68.868 0.181 0.000 0.928 91 T HN 0.215 nan 8.240 nan 0.000 0.474 92 N N 2.506 121.233 118.700 0.045 0.000 2.479 92 N HA 0.584 5.323 4.740 -0.001 0.000 0.261 92 N C -0.262 175.370 175.510 0.203 0.000 0.979 92 N CA -0.409 52.642 53.050 0.003 0.000 0.930 92 N CB 1.113 39.543 38.487 -0.095 0.000 1.172 92 N HN 0.729 nan 8.380 nan 0.000 0.499 93 G N 1.343 110.149 108.800 0.009 0.000 2.630 93 G HA2 0.574 4.534 3.960 -0.001 0.000 0.296 93 G HA3 0.574 4.534 3.960 -0.001 0.000 0.296 93 G C -1.615 173.105 174.900 -0.299 0.000 1.285 93 G CA -0.683 44.377 45.100 -0.066 0.000 0.958 93 G HN 0.517 nan 8.290 nan 0.000 0.479 94 Y N -1.416 118.574 120.300 -0.516 0.000 2.598 94 Y HA 0.709 5.259 4.550 -0.000 0.000 0.340 94 Y C -0.831 174.924 175.900 -0.242 0.000 1.038 94 Y CA -1.701 56.087 58.100 -0.520 0.000 1.100 94 Y CB 2.162 40.158 38.460 -0.773 0.000 1.281 94 Y HN 0.347 nan 8.280 nan 0.000 0.488 95 D N 2.324 122.665 120.400 -0.099 0.000 2.500 95 D HA 0.107 4.747 4.640 -0.001 0.000 0.219 95 D C 0.717 177.007 176.300 -0.016 0.000 1.137 95 D CA -0.103 53.826 54.000 -0.118 0.000 0.946 95 D CB 0.891 41.572 40.800 -0.198 0.000 1.022 95 D HN 0.819 nan 8.370 nan 0.000 0.518 96 K N 2.113 122.493 120.400 -0.035 0.000 2.032 96 K HA -0.204 4.115 4.320 -0.001 0.000 0.209 96 K C 0.786 177.412 176.600 0.043 0.000 1.048 96 K CA 1.468 57.817 56.287 0.103 0.000 0.927 96 K CB 0.340 32.852 32.500 0.020 0.000 0.712 96 K HN 0.181 nan 8.250 nan 0.000 0.441 97 E N 0.401 120.594 120.200 -0.012 0.000 2.502 97 E HA 0.085 4.435 4.350 -0.001 0.000 0.194 97 E C 0.109 176.689 176.600 -0.034 0.000 1.062 97 E CA 0.264 56.653 56.400 -0.019 0.000 0.867 97 E CB 0.015 29.697 29.700 -0.029 0.000 0.888 97 E HN 0.287 nan 8.360 nan 0.000 0.510 98 L N -0.313 120.878 121.223 -0.053 0.000 3.717 98 L HA -0.280 4.060 4.340 -0.001 0.000 0.414 98 L C 0.804 177.630 176.870 -0.073 0.000 1.228 98 L CA -0.359 54.432 54.840 -0.082 0.000 0.918 98 L CB -2.069 39.946 42.059 -0.073 0.000 1.865 98 L HN 0.091 nan 8.230 nan 0.000 0.922 99 V N -0.478 119.398 119.914 -0.063 0.000 2.358 99 V HA -0.251 3.868 4.120 -0.001 0.000 0.246 99 V C 2.274 178.341 176.094 -0.046 0.000 1.047 99 V CA 2.403 64.678 62.300 -0.042 0.000 1.035 99 V CB -0.187 31.625 31.823 -0.020 0.000 0.658 99 V HN 0.515 nan 8.190 nan 0.000 0.452 100 I N -0.310 120.211 120.570 -0.081 0.000 2.163 100 I HA -0.288 3.882 4.170 -0.001 0.000 0.243 100 I C 2.599 178.681 176.117 -0.058 0.000 1.085 100 I CA 1.789 63.046 61.300 -0.072 0.000 1.347 100 I CB -0.414 37.469 38.000 -0.194 0.000 1.044 100 I HN 0.263 nan 8.210 nan 0.000 0.408 101 K N 0.438 120.785 120.400 -0.088 0.000 2.001 101 K HA -0.124 4.196 4.320 -0.001 0.000 0.208 101 K C 1.918 178.489 176.600 -0.048 0.000 1.048 101 K CA 1.465 57.710 56.287 -0.071 0.000 0.932 101 K CB -0.193 32.253 32.500 -0.089 0.000 0.715 101 K HN 0.241 nan 8.250 nan 0.000 0.437 102 N N 0.942 119.613 118.700 -0.048 0.000 2.270 102 N HA -0.090 4.649 4.740 -0.001 0.000 0.181 102 N C 0.929 176.422 175.510 -0.029 0.000 1.016 102 N CA 1.100 54.128 53.050 -0.035 0.000 0.870 102 N CB 0.129 38.596 38.487 -0.033 0.000 0.979 102 N HN 0.161 nan 8.380 nan 0.000 0.431 103 K N 0.553 120.936 120.400 -0.028 0.000 2.387 103 K HA 0.176 4.495 4.320 -0.001 0.000 0.198 103 K C -0.327 176.257 176.600 -0.026 0.000 1.022 103 K CA -0.183 56.089 56.287 -0.024 0.000 1.128 103 K CB 0.300 32.787 32.500 -0.022 0.000 0.853 103 K HN 0.051 nan 8.250 nan 0.000 0.523 104 N N 1.497 120.182 118.700 -0.025 0.000 2.738 104 N HA -0.194 4.545 4.740 -0.001 0.000 0.249 104 N C 0.494 175.982 175.510 -0.037 0.000 1.047 104 N CA 0.452 53.488 53.050 -0.024 0.000 0.707 104 N CB -1.320 37.153 38.487 -0.025 0.000 0.937 104 N HN 0.287 nan 8.380 nan 0.000 0.545 105 L N -1.697 119.512 121.223 -0.023 0.000 2.179 105 L HA -0.007 4.332 4.340 -0.001 0.000 0.208 105 L C 0.317 177.031 176.870 -0.259 0.000 1.096 105 L CA 1.222 56.014 54.840 -0.081 0.000 0.779 105 L CB -0.071 42.010 42.059 0.036 0.000 0.922 105 L HN 0.198 nan 8.230 nan 0.000 0.443 106 Y N -1.449 118.798 120.300 -0.088 0.000 2.524 106 Y HA 0.246 4.796 4.550 -0.001 0.000 0.347 106 Y C -0.347 175.535 175.900 -0.030 0.000 1.005 106 Y CA -1.565 56.489 58.100 -0.077 0.000 1.025 106 Y CB 1.388 39.756 38.460 -0.153 0.000 1.275 106 Y HN -0.215 nan 8.280 nan 0.000 0.460 107 D N 2.663 123.158 120.400 0.158 0.000 2.358 107 D HA 0.126 4.765 4.640 -0.001 0.000 0.258 107 D C 0.065 176.435 176.300 0.117 0.000 1.223 107 D CA 0.552 54.618 54.000 0.110 0.000 0.886 107 D CB 0.842 41.706 40.800 0.107 0.000 1.120 107 D HN 0.615 nan 8.370 nan 0.000 0.482 108 L N 3.806 125.065 121.223 0.060 0.000 2.640 108 L HA 0.230 4.570 4.340 -0.001 0.000 0.230 108 L C 2.184 179.071 176.870 0.028 0.000 1.123 108 L CA -0.258 54.602 54.840 0.033 0.000 0.900 108 L CB 0.124 42.175 42.059 -0.014 0.000 1.146 108 L HN 0.267 nan 8.230 nan 0.000 0.484 109 R N 1.063 121.582 120.500 0.033 0.000 2.120 109 R HA -0.049 4.291 4.340 -0.001 0.000 0.234 109 R C 1.471 177.788 176.300 0.029 0.000 1.123 109 R CA 1.407 57.521 56.100 0.025 0.000 0.975 109 R CB -0.086 30.228 30.300 0.023 0.000 0.866 109 R HN 0.274 nan 8.270 nan 0.000 0.446 110 A N 1.171 124.014 122.820 0.039 0.000 2.701 110 A HA 0.236 4.555 4.320 -0.001 0.000 0.297 110 A C 0.543 178.159 177.584 0.053 0.000 1.197 110 A CA -0.631 51.430 52.037 0.039 0.000 0.963 110 A CB -0.266 18.753 19.000 0.032 0.000 1.175 110 A HN 0.301 nan 8.150 nan 0.000 0.531 111 I N -1.130 119.473 120.570 0.056 0.000 2.752 111 I HA 0.302 4.472 4.170 -0.001 0.000 0.287 111 I C -2.232 173.937 176.117 0.087 0.000 1.188 111 I CA -1.411 59.935 61.300 0.076 0.000 1.427 111 I CB 0.264 38.295 38.000 0.052 0.000 1.365 111 I HN 0.052 nan 8.210 nan 0.000 0.585 112 P HA 0.226 nan 4.420 nan 0.000 0.279 112 P C -0.630 176.773 177.300 0.172 0.000 1.239 112 P CA -0.071 63.154 63.100 0.207 0.000 0.789 112 P CB 1.389 33.292 31.700 0.338 0.000 0.933 113 T N 0.075 114.752 114.554 0.205 0.000 2.916 113 T HA 0.625 4.974 4.350 -0.001 0.000 0.305 113 T C -0.769 174.043 174.700 0.186 0.000 1.119 113 T CA -0.835 61.349 62.100 0.140 0.000 1.008 113 T CB 0.777 69.716 68.868 0.118 0.000 1.129 113 T HN 0.168 nan 8.240 nan 0.000 0.480 114 L N 2.558 123.810 121.223 0.050 0.000 2.329 114 L HA 0.607 4.946 4.340 -0.001 0.000 0.279 114 L C -1.139 175.699 176.870 -0.053 0.000 1.014 114 L CA -1.154 53.708 54.840 0.038 0.000 0.814 114 L CB 1.450 43.461 42.059 -0.080 0.000 1.257 114 L HN 0.722 nan 8.230 nan 0.000 0.424 115 Y N 2.746 123.053 120.300 0.011 0.000 2.409 115 Y HA 0.483 5.032 4.550 -0.001 0.000 0.343 115 Y C -0.434 175.459 175.900 -0.011 0.000 0.973 115 Y CA -0.788 57.323 58.100 0.018 0.000 1.064 115 Y CB 2.329 40.844 38.460 0.093 0.000 1.207 115 Y HN 0.336 nan 8.280 nan 0.000 0.452 116 L N 5.150 126.411 121.223 0.062 0.000 2.272 116 L HA 0.611 4.950 4.340 -0.001 0.000 0.289 116 L C -1.452 175.460 176.870 0.069 0.000 1.032 116 L CA -0.336 54.513 54.840 0.015 0.000 0.810 116 L CB 0.511 42.478 42.059 -0.153 0.000 1.205 116 L HN 0.534 nan 8.230 nan 0.000 0.422 117 L N 3.900 125.201 121.223 0.130 0.000 2.362 117 L HA 0.540 4.880 4.340 -0.001 0.000 0.271 117 L C -0.426 176.510 176.870 0.110 0.000 1.002 117 L CA -1.104 53.811 54.840 0.125 0.000 0.818 117 L CB 1.842 43.987 42.059 0.143 0.000 1.298 117 L HN 0.627 nan 8.230 nan 0.000 0.420 118 D N 1.422 121.849 120.400 0.045 0.000 2.440 118 D HA 0.040 4.679 4.640 -0.001 0.000 0.269 118 D C 0.894 177.157 176.300 -0.062 0.000 1.249 118 D CA -0.473 53.491 54.000 -0.060 0.000 1.055 118 D CB 0.591 41.355 40.800 -0.061 0.000 1.104 118 D HN 0.607 nan 8.370 nan 0.000 0.561 119 K N -0.430 119.898 120.400 -0.121 0.000 2.209 119 K HA -0.154 4.166 4.320 -0.001 0.000 0.204 119 K C 0.836 177.405 176.600 -0.053 0.000 1.048 119 K CA 1.407 57.646 56.287 -0.081 0.000 0.940 119 K CB -0.601 31.840 32.500 -0.098 0.000 0.729 119 K HN 0.368 nan 8.250 nan 0.000 0.451 120 N N 0.440 119.101 118.700 -0.064 0.000 2.336 120 N HA 0.056 4.795 4.740 -0.001 0.000 0.189 120 N C -0.643 174.799 175.510 -0.113 0.000 1.113 120 N CA -0.155 52.840 53.050 -0.093 0.000 0.858 120 N CB 0.490 38.923 38.487 -0.090 0.000 0.970 120 N HN 0.064 nan 8.380 nan 0.000 0.471 121 K N -0.986 119.388 120.400 -0.042 0.000 3.339 121 K HA -0.124 4.196 4.320 -0.001 0.000 0.299 121 K C -0.700 175.910 176.600 0.016 0.000 1.270 121 K CA 0.587 56.879 56.287 0.008 0.000 0.875 121 K CB -2.940 29.567 32.500 0.012 0.000 1.298 121 K HN 0.195 nan 8.250 nan 0.000 0.485 122 T N 1.259 115.813 114.554 -0.000 0.000 2.901 122 T HA 0.250 4.600 4.350 -0.001 0.000 0.301 122 T C 0.756 175.490 174.700 0.057 0.000 1.012 122 T CA -0.419 61.693 62.100 0.021 0.000 1.135 122 T CB 1.315 70.188 68.868 0.008 0.000 0.936 122 T HN -0.003 nan 8.240 nan 0.000 0.539 123 V N 5.885 125.845 119.914 0.077 0.000 2.446 123 V HA 0.065 4.185 4.120 -0.001 0.000 0.276 123 V C 1.318 177.443 176.094 0.051 0.000 1.030 123 V CA 0.253 62.617 62.300 0.105 0.000 1.033 123 V CB 0.002 31.919 31.823 0.158 0.000 0.993 123 V HN 0.808 nan 8.190 nan 0.000 0.477 124 L N 5.101 126.326 121.223 0.003 0.000 2.202 124 L HA 0.289 4.628 4.340 -0.001 0.000 0.205 124 L C 0.279 177.019 176.870 -0.216 0.000 1.083 124 L CA 0.906 55.681 54.840 -0.108 0.000 0.790 124 L CB 0.045 41.982 42.059 -0.204 0.000 0.942 124 L HN 0.414 nan 8.230 nan 0.000 0.452 125 L N 0.173 121.281 121.223 -0.192 0.000 2.470 125 L HA 0.386 4.726 4.340 -0.001 0.000 0.268 125 L C -0.650 176.126 176.870 -0.156 0.000 0.964 125 L CA -0.410 54.314 54.840 -0.194 0.000 0.839 125 L CB 2.514 44.409 42.059 -0.274 0.000 1.276 125 L HN -0.096 nan 8.230 nan 0.000 0.403 126 K N 3.104 123.389 120.400 -0.192 0.000 2.213 126 K HA 0.239 4.558 4.320 -0.001 0.000 0.270 126 K C -0.641 175.652 176.600 -0.510 0.000 1.002 126 K CA -0.329 55.721 56.287 -0.396 0.000 0.868 126 K CB 0.842 33.270 32.500 -0.120 0.000 1.093 126 K HN 0.569 nan 8.250 nan 0.000 0.454 127 D N 1.625 121.499 120.400 -0.877 0.000 2.697 127 D HA -0.194 4.446 4.640 -0.001 0.000 0.238 127 D C -0.939 175.209 176.300 -0.253 0.000 1.152 127 D CA 1.200 54.930 54.000 -0.451 0.000 0.666 127 D CB -0.836 39.815 40.800 -0.248 0.000 1.037 127 D HN 0.658 nan 8.370 nan 0.000 0.423 128 A N 0.460 123.133 122.820 -0.244 0.000 2.304 128 A HA 0.619 4.939 4.320 -0.001 0.000 0.301 128 A C 1.084 178.597 177.584 -0.118 0.000 1.132 128 A CA 0.064 52.007 52.037 -0.157 0.000 0.819 128 A CB 0.774 19.677 19.000 -0.162 0.000 1.094 128 A HN 0.255 nan 8.150 nan 0.000 0.492 129 T N 0.152 114.653 114.554 -0.087 0.000 2.802 129 T HA 0.217 4.567 4.350 -0.001 0.000 0.305 129 T C 1.151 175.798 174.700 -0.088 0.000 1.053 129 T CA -0.050 62.006 62.100 -0.074 0.000 1.058 129 T CB 0.329 69.166 68.868 -0.052 0.000 0.988 129 T HN 0.694 nan 8.240 nan 0.000 0.539 130 L N 1.484 122.651 121.223 -0.093 0.000 2.042 130 L HA -0.130 4.210 4.340 -0.001 0.000 0.210 130 L C 2.957 179.781 176.870 -0.077 0.000 1.076 130 L CA 2.275 57.052 54.840 -0.104 0.000 0.749 130 L CB -1.247 40.748 42.059 -0.106 0.000 0.893 130 L HN 0.969 nan 8.230 nan 0.000 0.432 131 Q N -1.132 118.635 119.800 -0.055 0.000 2.170 131 Q HA -0.274 4.066 4.340 -0.001 0.000 0.203 131 Q C 2.098 178.078 176.000 -0.034 0.000 0.976 131 Q CA 1.713 57.493 55.803 -0.039 0.000 0.858 131 Q CB -0.456 28.266 28.738 -0.027 0.000 0.907 131 Q HN 0.340 nan 8.270 nan 0.000 0.433 132 K N 1.204 121.580 120.400 -0.039 0.000 2.097 132 K HA -0.059 4.261 4.320 -0.001 0.000 0.205 132 K C 1.881 178.468 176.600 -0.022 0.000 1.050 132 K CA 1.326 57.599 56.287 -0.025 0.000 0.938 132 K CB -0.387 32.091 32.500 -0.037 0.000 0.718 132 K HN 0.169 nan 8.250 nan 0.000 0.442 133 V N 1.429 121.301 119.914 -0.069 0.000 2.343 133 V HA -0.246 3.873 4.120 -0.001 0.000 0.247 133 V C 2.037 178.082 176.094 -0.081 0.000 1.051 133 V CA 2.218 64.459 62.300 -0.098 0.000 1.036 133 V CB -0.503 31.233 31.823 -0.145 0.000 0.654 133 V HN 0.412 nan 8.190 nan 0.000 0.451 134 E N -0.213 119.941 120.200 -0.075 0.000 2.077 134 E HA -0.303 4.047 4.350 -0.001 0.000 0.193 134 E C 2.294 178.869 176.600 -0.041 0.000 0.989 134 E CA 1.470 57.828 56.400 -0.069 0.000 0.800 134 E CB -0.197 29.477 29.700 -0.043 0.000 0.746 134 E HN 0.672 nan 8.360 nan 0.000 0.452 135 Q N 0.211 120.004 119.800 -0.012 0.000 2.061 135 Q HA -0.249 4.091 4.340 -0.001 0.000 0.204 135 Q C 2.054 178.059 176.000 0.007 0.000 0.984 135 Q CA 1.518 57.322 55.803 0.001 0.000 0.846 135 Q CB -0.221 28.523 28.738 0.011 0.000 0.902 135 Q HN 0.378 nan 8.270 nan 0.000 0.421 136 Y N 0.718 120.962 120.300 -0.094 0.000 2.145 136 Y HA -0.218 4.332 4.550 -0.001 0.000 0.286 136 Y C 1.859 177.676 175.900 -0.139 0.000 1.145 136 Y CA 1.806 59.849 58.100 -0.095 0.000 1.148 136 Y CB -0.088 38.312 38.460 -0.100 0.000 0.981 136 Y HN 0.117 nan 8.280 nan 0.000 0.507 137 L N -0.581 120.608 121.223 -0.057 0.000 2.156 137 L HA -0.116 4.223 4.340 -0.001 0.000 0.208 137 L C 2.558 179.358 176.870 -0.116 0.000 1.095 137 L CA 0.879 55.523 54.840 -0.327 0.000 0.770 137 L CB -0.670 40.886 42.059 -0.839 0.000 0.914 137 L HN 0.303 nan 8.230 nan 0.000 0.439 138 A N -0.700 122.093 122.820 -0.045 0.000 2.167 138 A HA -0.029 4.290 4.320 -0.001 0.000 0.214 138 A C 1.071 178.659 177.584 0.006 0.000 1.151 138 A CA 0.163 52.221 52.037 0.035 0.000 0.735 138 A CB -0.300 18.712 19.000 0.021 0.000 0.802 138 A HN 0.363 nan 8.150 nan 0.000 0.467 139 E N 0.000 120.165 120.200 -0.058 0.000 2.725 139 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 139 E CA 0.000 56.353 56.400 -0.079 0.000 0.976 139 E CB 0.000 29.589 29.700 -0.185 0.000 0.812 139 E HN 0.000 nan 8.360 nan 0.000 0.440