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 2wdk_1_E DATA FIRST_RESID 5 DATA SEQUENCE DFEEKMILIR RTARMQAGGR RFRFGALVVV GDRQGRVGLG FGKAPEVPLA DATA SEQUENCE VQKAGYYARR NMVEVPLQNG TIPHEIEVEF GASKIVLKPA APGTGVIAGA DATA SEQUENCE VPRAILELAG VTDILTKELG SRNPINIAYA TMEALRQLRT KADVERLRKG DATA SEQUENCE E 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.114 176.300 -0.309 0.000 2.045 5 D CA 0.000 53.948 54.000 -0.086 0.000 0.868 5 D CB 0.000 40.750 40.800 -0.084 0.000 0.688 6 F N 0.554 120.502 119.950 -0.004 0.000 2.814 6 F HA 0.411 4.938 4.527 -0.000 0.000 0.353 6 F C 1.871 177.672 175.800 0.002 0.000 1.177 6 F CA -0.988 57.011 58.000 -0.002 0.000 1.036 6 F CB 0.611 39.610 39.000 -0.002 0.000 1.455 6 F HN 0.391 nan 8.300 nan 0.000 0.520 7 E N 0.834 121.179 120.200 0.241 0.000 2.031 7 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 7 E C -0.325 176.340 176.600 0.108 0.000 0.994 7 E CA 1.589 58.064 56.400 0.125 0.000 0.800 7 E CB -0.106 29.654 29.700 0.100 0.000 0.752 7 E HN 0.457 nan 8.360 nan 0.000 0.447 8 E N -0.188 120.078 120.200 0.110 0.000 7.415 8 E HA -0.272 4.078 4.350 -0.000 0.000 0.435 8 E C -1.005 175.625 176.600 0.051 0.000 0.434 8 E CA 0.932 57.374 56.400 0.071 0.000 0.755 8 E CB -0.309 29.443 29.700 0.086 0.000 0.947 8 E HN 0.189 nan 8.360 nan 0.000 0.284 9 K N 4.988 125.410 120.400 0.038 0.000 2.542 9 K HA 0.364 4.684 4.320 -0.000 0.000 0.259 9 K C -0.743 175.877 176.600 0.033 0.000 0.932 9 K CA -0.839 55.468 56.287 0.033 0.000 0.820 9 K CB 1.205 33.721 32.500 0.026 0.000 1.345 9 K HN 0.466 nan 8.250 nan 0.000 0.432 10 M N 6.964 126.586 119.600 0.038 0.000 2.238 10 M HA 0.280 4.760 4.480 -0.000 0.000 0.350 10 M C -0.516 175.804 176.300 0.032 0.000 1.138 10 M CA -0.004 55.324 55.300 0.046 0.000 1.040 10 M CB 0.800 33.437 32.600 0.061 0.000 1.639 10 M HN 0.839 nan 8.290 nan 0.000 0.451 11 I N 3.138 123.723 120.570 0.024 0.000 2.494 11 I HA 0.122 4.291 4.170 -0.000 0.000 0.250 11 I C 0.717 176.840 176.117 0.009 0.000 1.112 11 I CA 0.292 61.595 61.300 0.005 0.000 1.438 11 I CB 0.051 38.039 38.000 -0.020 0.000 1.111 11 I HN 0.585 nan 8.210 nan 0.000 0.431 12 L N 1.803 123.040 121.223 0.023 0.000 2.388 12 L HA 0.630 4.970 4.340 -0.000 0.000 0.264 12 L C -1.467 175.462 176.870 0.098 0.000 0.998 12 L CA -0.518 54.343 54.840 0.034 0.000 0.817 12 L CB 2.741 44.789 42.059 -0.020 0.000 1.338 12 L HN -0.005 nan 8.230 nan 0.000 0.414 13 I N 4.163 124.794 120.570 0.101 0.000 2.722 13 I HA 0.557 4.727 4.170 -0.000 0.000 0.295 13 I C -0.789 175.412 176.117 0.139 0.000 1.161 13 I CA -0.619 60.772 61.300 0.151 0.000 1.032 13 I CB 2.488 40.567 38.000 0.131 0.000 1.244 13 I HN 0.644 nan 8.210 nan 0.000 0.421 14 R N 3.997 124.602 120.500 0.176 0.000 2.664 14 R HA 0.577 4.917 4.340 -0.000 0.000 0.266 14 R C -1.739 174.581 176.300 0.032 0.000 1.046 14 R CA -1.049 55.111 56.100 0.099 0.000 0.885 14 R CB 1.989 32.335 30.300 0.076 0.000 1.254 14 R HN 0.619 nan 8.270 nan 0.000 0.465 15 R N 1.890 122.311 120.500 -0.131 0.000 2.338 15 R HA 0.300 4.640 4.340 -0.000 0.000 0.317 15 R C -0.201 175.980 176.300 -0.199 0.000 0.968 15 R CA -0.073 55.746 56.100 -0.469 0.000 0.849 15 R CB 1.636 31.482 30.300 -0.757 0.000 1.128 15 R HN 0.941 nan 8.270 nan 0.000 0.448 16 T N 1.118 115.590 114.554 -0.136 0.000 3.210 16 T HA 0.843 5.193 4.350 -0.000 0.000 0.290 16 T C -0.042 174.705 174.700 0.079 0.000 1.229 16 T CA -0.081 62.016 62.100 -0.005 0.000 0.920 16 T CB 0.939 69.815 68.868 0.014 0.000 2.279 16 T HN 0.743 nan 8.240 nan 0.000 0.552 17 A N 0.428 123.258 122.820 0.016 0.000 2.602 17 A HA 0.577 4.897 4.320 -0.000 0.000 0.301 17 A C -1.249 176.266 177.584 -0.115 0.000 0.972 17 A CA -1.057 50.923 52.037 -0.095 0.000 0.704 17 A CB 0.425 19.367 19.000 -0.097 0.000 1.264 17 A HN 1.214 nan 8.150 nan 0.000 0.410 18 R N 1.686 122.079 120.500 -0.178 0.000 2.575 18 R HA 0.809 5.149 4.340 -0.000 0.000 0.293 18 R C -0.440 175.772 176.300 -0.147 0.000 0.983 18 R CA -0.916 55.112 56.100 -0.120 0.000 0.887 18 R CB 1.185 31.435 30.300 -0.084 0.000 1.184 18 R HN 0.538 nan 8.270 nan 0.000 0.445 19 M N 2.110 121.648 119.600 -0.104 0.000 2.226 19 M HA 0.235 4.715 4.480 -0.000 0.000 0.324 19 M C -0.197 176.055 176.300 -0.081 0.000 1.112 19 M CA 0.678 55.920 55.300 -0.096 0.000 1.176 19 M CB 0.736 33.297 32.600 -0.064 0.000 1.430 19 M HN 0.761 nan 8.290 nan 0.000 0.462 20 Q N 1.027 120.782 119.800 -0.075 0.000 2.913 20 Q HA 0.267 4.607 4.340 -0.000 0.000 0.213 20 Q C -1.553 174.417 176.000 -0.049 0.000 0.981 20 Q CA -0.261 55.508 55.803 -0.057 0.000 1.133 20 Q CB 1.058 29.759 28.738 -0.060 0.000 1.839 20 Q HN 0.932 nan 8.270 nan 0.000 0.540 21 A N 1.582 124.381 122.820 -0.035 0.000 2.573 21 A HA 0.209 4.529 4.320 -0.000 0.000 0.264 21 A C 1.400 178.967 177.584 -0.028 0.000 0.934 21 A CA 2.429 54.450 52.037 -0.027 0.000 0.956 21 A CB -0.868 18.120 19.000 -0.020 0.000 0.798 21 A HN 2.036 nan 8.150 nan 0.000 0.439 22 G N 1.114 109.900 108.800 -0.023 0.000 2.268 22 G HA2 0.260 4.220 3.960 -0.000 0.000 0.240 22 G HA3 0.260 4.220 3.960 -0.000 0.000 0.240 22 G C 1.424 176.308 174.900 -0.026 0.000 1.010 22 G CA 0.969 46.057 45.100 -0.019 0.000 0.618 22 G HN 3.136 nan 8.290 nan 0.000 0.516 23 G N -0.805 107.967 108.800 -0.045 0.000 2.367 23 G HA2 0.606 4.566 3.960 -0.000 0.000 0.272 23 G HA3 0.606 4.566 3.960 -0.000 0.000 0.272 23 G C -1.004 173.822 174.900 -0.124 0.000 1.271 23 G CA 0.239 45.300 45.100 -0.064 0.000 0.893 23 G HN 1.301 nan 8.290 nan 0.000 0.485 24 R N 0.180 120.558 120.500 -0.204 0.000 2.409 24 R HA 0.752 5.092 4.340 -0.000 0.000 0.313 24 R C -0.469 175.408 176.300 -0.705 0.000 0.953 24 R CA -0.880 54.986 56.100 -0.390 0.000 0.849 24 R CB 2.293 32.357 30.300 -0.394 0.000 1.171 24 R HN 0.476 nan 8.270 nan 0.000 0.458 25 R N 2.990 123.174 120.500 -0.526 0.000 2.349 25 R HA 0.372 4.712 4.340 -0.000 0.000 0.299 25 R C -0.884 175.088 176.300 -0.546 0.000 1.027 25 R CA -0.200 55.640 56.100 -0.433 0.000 0.958 25 R CB 0.696 30.899 30.300 -0.162 0.000 1.047 25 R HN 0.495 nan 8.270 nan 0.000 0.468 26 F N 1.440 121.380 119.950 -0.016 0.000 2.461 26 F HA 0.628 5.155 4.527 -0.000 0.000 0.337 26 F C 0.466 176.241 175.800 -0.041 0.000 1.079 26 F CA -0.820 57.132 58.000 -0.079 0.000 1.032 26 F CB 0.942 39.835 39.000 -0.178 0.000 1.327 26 F HN 0.326 nan 8.300 nan 0.000 0.491 27 R N -0.262 120.287 120.500 0.081 0.000 2.716 27 R HA 0.621 4.961 4.340 -0.000 0.000 0.271 27 R C -2.431 173.799 176.300 -0.116 0.000 1.028 27 R CA -0.627 55.536 56.100 0.105 0.000 0.883 27 R CB 1.384 31.727 30.300 0.072 0.000 1.250 27 R HN 0.476 nan 8.270 nan 0.000 0.465 28 F N 0.253 120.238 119.950 0.058 0.000 2.540 28 F HA 0.565 5.092 4.527 -0.000 0.000 0.317 28 F C 0.695 176.509 175.800 0.023 0.000 1.104 28 F CA -0.635 57.395 58.000 0.050 0.000 0.913 28 F CB 2.496 41.515 39.000 0.032 0.000 1.170 28 F HN 0.617 nan 8.300 nan 0.000 0.450 29 G N 1.032 109.976 108.800 0.240 0.000 2.348 29 G HA2 0.614 4.574 3.960 -0.000 0.000 0.312 29 G HA3 0.614 4.574 3.960 -0.000 0.000 0.312 29 G C -1.339 173.770 174.900 0.348 0.000 1.126 29 G CA -0.677 44.589 45.100 0.275 0.000 0.865 29 G HN 0.880 nan 8.290 nan 0.000 0.474 30 A N 3.323 126.307 122.820 0.274 0.000 2.410 30 A HA 0.561 4.881 4.320 -0.000 0.000 0.289 30 A C -0.782 177.073 177.584 0.453 0.000 1.200 30 A CA -0.540 51.663 52.037 0.278 0.000 0.751 30 A CB 1.122 20.200 19.000 0.129 0.000 1.161 30 A HN 0.705 nan 8.150 nan 0.000 0.459 31 L N 4.593 126.034 121.223 0.364 0.000 2.265 31 L HA 0.706 5.046 4.340 -0.000 0.000 0.289 31 L C -1.232 175.720 176.870 0.137 0.000 1.033 31 L CA -0.078 54.908 54.840 0.243 0.000 0.814 31 L CB 1.015 43.079 42.059 0.009 0.000 1.203 31 L HN 0.412 nan 8.230 nan 0.000 0.423 32 V N 5.688 125.684 119.914 0.137 0.000 2.709 32 V HA 0.525 4.644 4.120 -0.000 0.000 0.308 32 V C -0.061 176.068 176.094 0.059 0.000 1.062 32 V CA -0.744 61.610 62.300 0.089 0.000 0.901 32 V CB 2.426 34.309 31.823 0.100 0.000 1.003 32 V HN 0.507 nan 8.190 nan 0.000 0.425 33 V N 4.106 124.037 119.914 0.029 0.000 2.630 33 V HA 0.677 4.797 4.120 -0.000 0.000 0.305 33 V C -0.447 175.639 176.094 -0.014 0.000 1.046 33 V CA -0.574 61.727 62.300 0.001 0.000 0.934 33 V CB 2.096 33.915 31.823 -0.006 0.000 1.003 33 V HN 0.598 nan 8.190 nan 0.000 0.451 34 V N 2.326 122.200 119.914 -0.066 0.000 2.612 34 V HA 0.891 5.011 4.120 -0.000 0.000 0.301 34 V C 0.188 176.159 176.094 -0.206 0.000 1.059 34 V CA 0.111 62.338 62.300 -0.121 0.000 0.886 34 V CB 1.759 33.464 31.823 -0.196 0.000 1.007 34 V HN 1.098 nan 8.190 nan 0.000 0.426 35 G N 2.592 111.346 108.800 -0.076 0.000 2.695 35 G HA2 0.617 4.577 3.960 -0.000 0.000 0.290 35 G HA3 0.617 4.577 3.960 -0.000 0.000 0.290 35 G C -0.449 174.621 174.900 0.282 0.000 1.410 35 G CA 0.048 45.146 45.100 -0.005 0.000 0.844 35 G HN 0.623 nan 8.290 nan 0.000 0.478 36 D N -1.949 118.656 120.400 0.342 0.000 2.454 36 D HA 0.070 4.710 4.640 -0.000 0.000 0.214 36 D C 1.006 177.388 176.300 0.137 0.000 1.088 36 D CA -0.316 53.871 54.000 0.312 0.000 0.855 36 D CB 0.241 41.235 40.800 0.323 0.000 1.025 36 D HN 0.561 nan 8.370 nan 0.000 0.502 37 R N -0.531 120.033 120.500 0.106 0.000 3.644 37 R HA -0.106 4.234 4.340 -0.000 0.000 0.308 37 R C -0.162 176.168 176.300 0.050 0.000 1.161 37 R CA 0.581 56.716 56.100 0.060 0.000 0.819 37 R CB -2.058 28.270 30.300 0.047 0.000 1.363 37 R HN 0.198 nan 8.270 nan 0.000 0.479 38 Q N -0.683 119.155 119.800 0.064 0.000 2.093 38 Q HA 0.221 4.561 4.340 -0.000 0.000 0.217 38 Q C 0.862 176.890 176.000 0.047 0.000 0.785 38 Q CA 0.804 56.637 55.803 0.050 0.000 1.038 38 Q CB 1.897 30.667 28.738 0.053 0.000 1.190 38 Q HN 0.541 nan 8.270 nan 0.000 0.468 39 G N 1.928 110.755 108.800 0.044 0.000 2.167 39 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.194 39 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.194 39 G C -0.244 174.676 174.900 0.033 0.000 1.027 39 G CA -0.536 44.582 45.100 0.030 0.000 0.717 39 G HN 0.126 nan 8.290 nan 0.000 0.501 40 R N -0.361 120.166 120.500 0.044 0.000 2.575 40 R HA 0.565 4.905 4.340 -0.000 0.000 0.292 40 R C -0.464 175.803 176.300 -0.056 0.000 1.246 40 R CA -0.431 55.684 56.100 0.024 0.000 0.973 40 R CB 2.281 32.658 30.300 0.129 0.000 1.187 40 R HN 0.674 nan 8.270 nan 0.000 0.478 41 V N -1.249 118.609 119.914 -0.094 0.000 2.971 41 V HA 0.975 5.095 4.120 -0.000 0.000 0.309 41 V C -0.138 175.873 176.094 -0.138 0.000 1.130 41 V CA -0.982 61.237 62.300 -0.134 0.000 0.964 41 V CB 2.192 33.971 31.823 -0.072 0.000 1.029 41 V HN 0.724 nan 8.190 nan 0.000 0.427 42 G N 2.015 110.718 108.800 -0.162 0.000 2.620 42 G HA2 0.696 4.656 3.960 -0.000 0.000 0.301 42 G HA3 0.696 4.656 3.960 -0.000 0.000 0.301 42 G C -2.039 172.826 174.900 -0.058 0.000 1.347 42 G CA -0.841 44.192 45.100 -0.113 0.000 0.971 42 G HN 0.982 nan 8.290 nan 0.000 0.488 43 L N 1.046 122.268 121.223 -0.002 0.000 2.334 43 L HA 0.949 5.289 4.340 -0.000 0.000 0.276 43 L C 0.229 177.179 176.870 0.132 0.000 1.014 43 L CA -0.455 54.422 54.840 0.062 0.000 0.815 43 L CB 2.009 44.123 42.059 0.092 0.000 1.268 43 L HN 0.870 nan 8.230 nan 0.000 0.428 44 G N 2.975 111.880 108.800 0.176 0.000 2.746 44 G HA2 0.502 4.462 3.960 -0.000 0.000 0.297 44 G HA3 0.502 4.462 3.960 -0.000 0.000 0.297 44 G C -2.269 172.822 174.900 0.318 0.000 1.426 44 G CA -0.379 44.870 45.100 0.248 0.000 0.989 44 G HN 0.407 nan 8.290 nan 0.000 0.520 45 F N 1.986 122.003 119.950 0.111 0.000 2.493 45 F HA 0.812 5.339 4.527 -0.000 0.000 0.329 45 F C 0.146 175.980 175.800 0.058 0.000 1.126 45 F CA -1.173 56.873 58.000 0.077 0.000 0.937 45 F CB 2.138 41.179 39.000 0.068 0.000 1.146 45 F HN 0.698 nan 8.300 nan 0.000 0.442 46 G N 4.837 113.434 108.800 -0.340 0.000 2.638 46 G HA2 0.611 4.571 3.960 -0.000 0.000 0.302 46 G HA3 0.611 4.571 3.960 -0.000 0.000 0.302 46 G C -1.811 172.856 174.900 -0.387 0.000 1.365 46 G CA -0.934 44.005 45.100 -0.268 0.000 0.987 46 G HN 0.510 nan 8.290 nan 0.000 0.495 47 K N -0.116 120.109 120.400 -0.290 0.000 2.306 47 K HA 0.966 5.286 4.320 -0.000 0.000 0.236 47 K C -0.203 176.388 176.600 -0.015 0.000 1.013 47 K CA -0.473 55.720 56.287 -0.158 0.000 0.857 47 K CB 2.410 34.809 32.500 -0.169 0.000 1.214 47 K HN 1.283 nan 8.250 nan 0.000 0.449 48 A N 0.119 122.976 122.820 0.062 0.000 2.583 48 A HA 0.341 4.661 4.320 -0.000 0.000 0.300 48 A C -2.532 175.151 177.584 0.165 0.000 0.966 48 A CA -1.027 51.057 52.037 0.078 0.000 0.673 48 A CB -0.074 18.948 19.000 0.036 0.000 1.297 48 A HN 0.439 nan 8.150 nan 0.000 0.418 49 P HA -0.139 nan 4.420 nan 0.000 0.218 49 P C 0.384 177.796 177.300 0.187 0.000 1.147 49 P CA 2.034 65.259 63.100 0.207 0.000 0.827 49 P CB 0.367 32.138 31.700 0.117 0.000 0.778 50 E N -2.172 118.022 120.200 -0.009 0.000 2.256 50 E HA 0.203 4.553 4.350 -0.000 0.000 0.267 50 E C 0.893 177.249 176.600 -0.406 0.000 0.892 50 E CA -0.671 55.565 56.400 -0.273 0.000 0.775 50 E CB 1.122 30.724 29.700 -0.163 0.000 1.207 50 E HN -0.321 nan 8.360 nan 0.000 0.420 51 V N 4.114 123.582 119.914 -0.744 0.000 2.215 51 V HA -0.174 3.946 4.120 -0.000 0.000 0.246 51 V C -1.104 174.877 176.094 -0.189 0.000 1.047 51 V CA 2.067 64.066 62.300 -0.501 0.000 0.999 51 V CB -1.808 29.742 31.823 -0.456 0.000 0.635 51 V HN 0.677 nan 8.190 nan 0.000 0.450 52 P HA -0.198 nan 4.420 nan 0.000 0.216 52 P C 2.098 179.367 177.300 -0.051 0.000 1.157 52 P CA 1.549 64.603 63.100 -0.076 0.000 0.880 52 P CB -0.150 31.507 31.700 -0.073 0.000 0.791 53 L N -1.476 119.708 121.223 -0.065 0.000 2.129 53 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 53 L C 2.099 178.957 176.870 -0.019 0.000 1.087 53 L CA 1.744 56.559 54.840 -0.042 0.000 0.757 53 L CB -0.596 41.436 42.059 -0.045 0.000 0.896 53 L HN -0.031 nan 8.230 nan 0.000 0.434 54 A N -1.548 121.263 122.820 -0.015 0.000 1.984 54 A HA -0.027 4.293 4.320 -0.000 0.000 0.214 54 A C 2.071 179.678 177.584 0.038 0.000 1.173 54 A CA 0.996 53.043 52.037 0.018 0.000 0.673 54 A CB -0.406 18.619 19.000 0.041 0.000 0.830 54 A HN 0.247 nan 8.150 nan 0.000 0.453 55 V N -0.076 119.855 119.914 0.029 0.000 2.307 55 V HA -0.251 3.869 4.120 -0.000 0.000 0.245 55 V C 2.700 178.828 176.094 0.055 0.000 1.045 55 V CA 2.006 64.336 62.300 0.050 0.000 1.024 55 V CB -0.871 30.969 31.823 0.029 0.000 0.651 55 V HN 0.557 nan 8.190 nan 0.000 0.449 56 Q N 0.894 120.712 119.800 0.031 0.000 2.030 56 Q HA -0.276 4.063 4.340 -0.000 0.000 0.204 56 Q C 2.368 178.399 176.000 0.051 0.000 0.986 56 Q CA 2.407 58.230 55.803 0.032 0.000 0.843 56 Q CB -0.361 28.380 28.738 0.005 0.000 0.904 56 Q HN 0.684 nan 8.270 nan 0.000 0.420 57 K N -0.442 119.980 120.400 0.037 0.000 2.063 57 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 57 K C 1.940 178.642 176.600 0.169 0.000 1.048 57 K CA 1.366 57.679 56.287 0.043 0.000 0.928 57 K CB -0.200 32.333 32.500 0.055 0.000 0.713 57 K HN 0.197 nan 8.250 nan 0.000 0.442 58 A N 0.640 123.573 122.820 0.188 0.000 1.933 58 A HA -0.085 4.234 4.320 -0.000 0.000 0.218 58 A C 2.336 180.050 177.584 0.217 0.000 1.175 58 A CA 1.887 54.075 52.037 0.252 0.000 0.628 58 A CB -1.162 17.945 19.000 0.179 0.000 0.814 58 A HN 0.570 nan 8.150 nan 0.000 0.444 59 G N -1.729 107.156 108.800 0.141 0.000 2.418 59 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 59 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 59 G C 1.508 176.458 174.900 0.083 0.000 1.158 59 G CA 1.214 46.375 45.100 0.101 0.000 0.771 59 G HN 0.584 nan 8.290 nan 0.000 0.545 60 Y N 0.679 120.941 120.300 -0.064 0.000 2.081 60 Y HA -0.241 4.309 4.550 -0.000 0.000 0.280 60 Y C 2.618 178.427 175.900 -0.152 0.000 1.163 60 Y CA 1.888 59.886 58.100 -0.170 0.000 1.135 60 Y CB -0.344 37.901 38.460 -0.359 0.000 0.970 60 Y HN 0.263 nan 8.280 nan 0.000 0.498 61 Y N -0.394 119.978 120.300 0.120 0.000 2.242 61 Y HA -0.081 4.469 4.550 -0.000 0.000 0.291 61 Y C 2.666 178.546 175.900 -0.033 0.000 1.137 61 Y CA 0.914 59.035 58.100 0.035 0.000 1.181 61 Y CB -1.276 37.260 38.460 0.126 0.000 0.989 61 Y HN 0.230 nan 8.280 nan 0.000 0.527 62 A N 0.688 123.600 122.820 0.153 0.000 1.997 62 A HA -0.287 4.033 4.320 -0.000 0.000 0.221 62 A C 2.205 179.747 177.584 -0.070 0.000 1.172 62 A CA 2.260 54.326 52.037 0.049 0.000 0.645 62 A CB -0.560 18.463 19.000 0.039 0.000 0.813 62 A HN 0.510 nan 8.150 nan 0.000 0.454 63 R N -1.918 118.513 120.500 -0.115 0.000 2.140 63 R HA 0.063 4.403 4.340 -0.000 0.000 0.213 63 R C 2.207 178.410 176.300 -0.161 0.000 1.059 63 R CA 0.814 56.806 56.100 -0.180 0.000 1.000 63 R CB -0.206 30.008 30.300 -0.144 0.000 0.910 63 R HN 0.373 nan 8.270 nan 0.000 0.455 64 R N 1.667 122.068 120.500 -0.164 0.000 2.200 64 R HA -0.071 4.269 4.340 -0.000 0.000 0.234 64 R C -0.263 176.011 176.300 -0.043 0.000 1.127 64 R CA 1.132 57.164 56.100 -0.114 0.000 0.989 64 R CB -0.346 29.937 30.300 -0.028 0.000 0.869 64 R HN 0.104 nan 8.270 nan 0.000 0.459 65 N N -0.952 117.723 118.700 -0.042 0.000 2.225 65 N HA 0.507 5.247 4.740 -0.000 0.000 0.298 65 N C -1.155 174.307 175.510 -0.081 0.000 1.076 65 N CA -0.564 52.460 53.050 -0.043 0.000 0.792 65 N CB 1.119 39.595 38.487 -0.019 0.000 1.498 65 N HN 0.028 nan 8.380 nan 0.000 0.474 66 M N 1.045 120.599 119.600 -0.077 0.000 3.767 66 M HA 0.490 4.970 4.480 -0.000 0.000 0.327 66 M C -1.772 174.491 176.300 -0.062 0.000 1.529 66 M CA -0.885 54.358 55.300 -0.094 0.000 0.871 66 M CB 1.638 34.159 32.600 -0.131 0.000 2.008 66 M HN 0.279 nan 8.290 nan 0.000 0.485 67 V N 0.289 120.170 119.914 -0.053 0.000 3.264 67 V HA 0.271 4.390 4.120 -0.000 0.000 0.294 67 V C -0.544 175.540 176.094 -0.017 0.000 1.429 67 V CA -0.248 62.033 62.300 -0.032 0.000 1.053 67 V CB 2.313 34.116 31.823 -0.033 0.000 1.128 67 V HN 0.969 nan 8.190 nan 0.000 0.452 68 E N 1.956 122.152 120.200 -0.006 0.000 2.418 68 E HA 0.025 4.375 4.350 -0.000 0.000 0.197 68 E C 0.385 176.989 176.600 0.006 0.000 1.026 68 E CA 0.915 57.318 56.400 0.005 0.000 0.862 68 E CB -0.115 29.591 29.700 0.009 0.000 0.799 68 E HN 0.826 nan 8.360 nan 0.000 0.518 69 V N 1.915 121.828 119.914 -0.002 0.000 5.767 69 V HA -0.188 3.932 4.120 -0.000 0.000 0.141 69 V C -2.189 173.909 176.094 0.006 0.000 0.729 69 V CA 0.676 62.975 62.300 -0.003 0.000 0.497 69 V CB -1.618 30.202 31.823 -0.004 0.000 0.230 69 V HN 0.314 nan 8.190 nan 0.000 0.365 70 P HA 0.197 nan 4.420 nan 0.000 0.257 70 P C 0.335 177.645 177.300 0.016 0.000 1.359 70 P CA 0.297 63.409 63.100 0.019 0.000 1.239 70 P CB 0.266 31.985 31.700 0.032 0.000 1.549 71 L N 2.782 124.013 121.223 0.013 0.000 2.456 71 L HA 0.382 4.722 4.340 -0.000 0.000 0.257 71 L C 0.779 177.657 176.870 0.015 0.000 1.162 71 L CA -0.195 54.652 54.840 0.011 0.000 0.808 71 L CB 0.491 42.557 42.059 0.011 0.000 1.136 71 L HN 0.241 nan 8.230 nan 0.000 0.466 72 Q N 1.282 121.090 119.800 0.013 0.000 2.418 72 Q HA 0.134 4.474 4.340 -0.000 0.000 0.240 72 Q C -0.533 175.474 176.000 0.011 0.000 0.859 72 Q CA -0.368 55.444 55.803 0.014 0.000 0.916 72 Q CB 1.244 29.994 28.738 0.019 0.000 1.448 72 Q HN 0.719 nan 8.270 nan 0.000 0.439 73 N N 1.602 120.308 118.700 0.010 0.000 2.741 73 N HA -0.283 4.457 4.740 -0.000 0.000 0.251 73 N C 0.524 176.039 175.510 0.007 0.000 1.112 73 N CA 0.679 53.734 53.050 0.008 0.000 0.750 73 N CB -0.469 38.024 38.487 0.009 0.000 1.119 73 N HN 1.091 nan 8.380 nan 0.000 0.561 74 G N -1.769 107.036 108.800 0.007 0.000 2.157 74 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.248 74 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.248 74 G C 0.030 174.932 174.900 0.003 0.000 0.979 74 G CA 1.002 46.106 45.100 0.006 0.000 0.650 74 G HN 0.721 nan 8.290 nan 0.000 0.529 75 T N -0.822 113.734 114.554 0.003 0.000 2.804 75 T HA 0.694 5.044 4.350 -0.000 0.000 0.290 75 T C 0.154 174.851 174.700 -0.004 0.000 1.099 75 T CA -0.517 61.581 62.100 -0.002 0.000 1.011 75 T CB 1.266 70.133 68.868 -0.000 0.000 1.291 75 T HN 0.456 nan 8.240 nan 0.000 0.523 76 I N 3.361 123.921 120.570 -0.016 0.000 2.662 76 I HA 0.272 4.442 4.170 -0.000 0.000 0.291 76 I C -0.960 175.154 176.117 -0.006 0.000 1.046 76 I CA -2.181 59.102 61.300 -0.030 0.000 1.361 76 I CB 1.629 39.584 38.000 -0.075 0.000 1.429 76 I HN 0.603 nan 8.210 nan 0.000 0.558 77 P HA -0.142 nan 4.420 nan 0.000 0.214 77 P C -0.021 177.374 177.300 0.158 0.000 1.162 77 P CA 1.813 64.978 63.100 0.109 0.000 0.879 77 P CB 0.062 31.879 31.700 0.195 0.000 0.786 78 H N -1.729 117.343 119.070 0.003 0.000 3.048 78 H HA 0.571 5.127 4.556 -0.000 0.000 0.296 78 H C -0.809 174.521 175.328 0.003 0.000 1.508 78 H CA -0.908 55.142 56.048 0.003 0.000 1.250 78 H CB 0.325 30.088 29.762 0.003 0.000 1.896 78 H HN -0.158 nan 8.280 nan 0.000 0.604 79 E N 1.083 121.307 120.200 0.040 0.000 2.204 79 E HA 0.583 4.933 4.350 -0.000 0.000 0.276 79 E C 0.058 176.654 176.600 -0.008 0.000 0.974 79 E CA -0.803 55.582 56.400 -0.025 0.000 0.815 79 E CB 1.952 31.669 29.700 0.028 0.000 1.119 79 E HN 0.672 nan 8.360 nan 0.000 0.393 80 I N -2.873 117.667 120.570 -0.050 0.000 2.918 80 I HA 0.574 4.744 4.170 -0.000 0.000 0.301 80 I C -1.323 174.792 176.117 -0.004 0.000 1.312 80 I CA -1.031 60.263 61.300 -0.009 0.000 1.007 80 I CB 2.540 40.515 38.000 -0.043 0.000 1.281 80 I HN 0.348 nan 8.210 nan 0.000 0.440 81 E N 3.324 123.534 120.200 0.017 0.000 2.210 81 E HA 0.717 5.067 4.350 -0.000 0.000 0.266 81 E C -1.509 175.108 176.600 0.028 0.000 0.883 81 E CA -0.983 55.428 56.400 0.019 0.000 0.761 81 E CB 3.189 32.902 29.700 0.022 0.000 1.156 81 E HN 0.455 nan 8.360 nan 0.000 0.412 82 V N 2.647 122.581 119.914 0.032 0.000 2.686 82 V HA 0.227 4.347 4.120 -0.000 0.000 0.306 82 V C -0.809 175.328 176.094 0.073 0.000 1.065 82 V CA -0.777 61.554 62.300 0.052 0.000 0.894 82 V CB 2.057 33.910 31.823 0.050 0.000 1.004 82 V HN 0.668 nan 8.190 nan 0.000 0.424 83 E N 4.061 124.312 120.200 0.084 0.000 2.183 83 E HA 0.302 4.652 4.350 -0.000 0.000 0.250 83 E C -1.363 175.318 176.600 0.135 0.000 0.901 83 E CA -0.446 56.007 56.400 0.088 0.000 0.741 83 E CB 1.588 31.314 29.700 0.044 0.000 1.182 83 E HN 0.530 nan 8.360 nan 0.000 0.425 84 F N 3.403 123.364 119.950 0.018 0.000 2.377 84 F HA 0.421 4.947 4.527 -0.000 0.000 0.360 84 F C 0.863 176.678 175.800 0.026 0.000 1.147 84 F CA 0.414 58.432 58.000 0.029 0.000 1.170 84 F CB -0.020 39.014 39.000 0.056 0.000 1.339 84 F HN 0.656 nan 8.300 nan 0.000 0.552 85 G N 4.047 112.640 108.800 -0.345 0.000 2.525 85 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.248 85 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.248 85 G C 0.556 175.384 174.900 -0.119 0.000 1.238 85 G CA -0.070 44.849 45.100 -0.302 0.000 0.926 85 G HN 1.413 nan 8.290 nan 0.000 0.574 86 A N -0.372 122.395 122.820 -0.088 0.000 2.259 86 A HA 0.595 4.915 4.320 -0.000 0.000 0.208 86 A C 1.180 178.757 177.584 -0.013 0.000 1.201 86 A CA 1.647 53.659 52.037 -0.041 0.000 0.824 86 A CB -0.256 18.720 19.000 -0.039 0.000 0.838 86 A HN 1.505 nan 8.150 nan 0.000 0.485 87 S N 0.373 116.077 115.700 0.007 0.000 2.442 87 S HA 0.461 4.931 4.470 -0.000 0.000 0.297 87 S C -0.187 174.453 174.600 0.067 0.000 1.131 87 S CA -0.553 57.673 58.200 0.044 0.000 1.092 87 S CB 1.463 64.711 63.200 0.080 0.000 0.998 87 S HN 0.508 nan 8.310 nan 0.000 0.478 88 K N 2.510 122.937 120.400 0.045 0.000 2.281 88 K HA 0.772 5.092 4.320 -0.000 0.000 0.242 88 K C -1.255 175.366 176.600 0.035 0.000 0.971 88 K CA -0.812 55.502 56.287 0.044 0.000 0.834 88 K CB 1.370 33.886 32.500 0.027 0.000 1.181 88 K HN 0.667 nan 8.250 nan 0.000 0.435 89 I N 1.840 122.429 120.570 0.031 0.000 2.908 89 I HA 0.361 4.531 4.170 -0.000 0.000 0.300 89 I C -1.679 174.443 176.117 0.009 0.000 1.385 89 I CA -0.912 60.398 61.300 0.016 0.000 1.004 89 I CB 2.111 40.119 38.000 0.013 0.000 1.309 89 I HN 0.466 nan 8.210 nan 0.000 0.449 90 V N 4.473 124.387 119.914 0.000 0.000 2.914 90 V HA 0.688 4.807 4.120 -0.000 0.000 0.314 90 V C -1.571 174.513 176.094 -0.017 0.000 1.084 90 V CA -0.712 61.585 62.300 -0.005 0.000 0.963 90 V CB 2.046 33.868 31.823 -0.001 0.000 1.025 90 V HN 0.507 nan 8.190 nan 0.000 0.432 91 L N 2.758 123.964 121.223 -0.030 0.000 2.406 91 L HA 0.619 4.959 4.340 -0.000 0.000 0.270 91 L C -0.387 176.454 176.870 -0.049 0.000 0.982 91 L CA -0.256 54.556 54.840 -0.046 0.000 0.843 91 L CB 1.403 43.417 42.059 -0.075 0.000 1.225 91 L HN 0.869 nan 8.230 nan 0.000 0.412 92 K N 5.320 125.701 120.400 -0.032 0.000 2.535 92 K HA 0.419 4.739 4.320 -0.000 0.000 0.253 92 K C -2.450 174.139 176.600 -0.018 0.000 0.953 92 K CA -1.616 54.659 56.287 -0.021 0.000 0.863 92 K CB 2.482 34.978 32.500 -0.006 0.000 1.111 92 K HN 0.247 nan 8.250 nan 0.000 0.431 93 P HA -0.006 nan 4.420 nan 0.000 0.267 93 P C -1.012 176.288 177.300 -0.001 0.000 1.209 93 P CA -0.010 63.083 63.100 -0.011 0.000 0.763 93 P CB 1.178 32.876 31.700 -0.005 0.000 0.816 94 A N 3.732 126.551 122.820 -0.002 0.000 2.322 94 A HA 0.707 5.027 4.320 -0.000 0.000 0.327 94 A C 0.332 177.918 177.584 0.003 0.000 1.134 94 A CA -0.596 51.441 52.037 0.001 0.000 0.831 94 A CB 0.870 19.869 19.000 -0.001 0.000 1.288 94 A HN 0.613 nan 8.150 nan 0.000 0.472 95 A N 1.095 123.918 122.820 0.004 0.000 2.552 95 A HA 0.455 4.775 4.320 -0.000 0.000 0.241 95 A C -2.260 175.327 177.584 0.004 0.000 1.103 95 A CA -0.305 51.735 52.037 0.005 0.000 0.789 95 A CB -1.039 17.963 19.000 0.004 0.000 1.050 95 A HN 0.585 nan 8.150 nan 0.000 0.515 96 P HA 0.258 nan 4.420 nan 0.000 0.270 96 P C 0.874 178.176 177.300 0.003 0.000 1.223 96 P CA 1.436 64.539 63.100 0.004 0.000 0.785 96 P CB 0.300 32.003 31.700 0.004 0.000 0.923 97 G N 0.993 109.795 108.800 0.003 0.000 2.361 97 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.294 97 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.294 97 G C 0.904 175.805 174.900 0.002 0.000 1.004 97 G CA 0.982 46.083 45.100 0.002 0.000 0.870 97 G HN 0.509 nan 8.290 nan 0.000 0.510 98 T N -0.501 114.054 114.554 0.001 0.000 2.939 98 T HA 0.449 4.799 4.350 -0.000 0.000 0.254 98 T C 1.579 176.279 174.700 0.000 0.000 1.041 98 T CA 1.736 63.837 62.100 0.001 0.000 1.142 98 T CB -0.065 68.803 68.868 0.000 0.000 0.874 98 T HN 2.122 nan 8.240 nan 0.000 0.452 99 G N 0.340 109.140 108.800 -0.000 0.000 2.619 99 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.686 99 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.686 99 G C -0.921 173.978 174.900 -0.002 0.000 1.256 99 G CA -0.857 44.243 45.100 -0.001 0.000 0.826 99 G HN 0.286 nan 8.290 nan 0.000 0.619 100 V N 2.108 122.021 119.914 -0.003 0.000 2.406 100 V HA 0.501 4.621 4.120 -0.000 0.000 0.272 100 V C 0.859 176.950 176.094 -0.005 0.000 1.043 100 V CA -0.590 61.707 62.300 -0.005 0.000 0.915 100 V CB 1.186 33.006 31.823 -0.005 0.000 0.988 100 V HN 0.851 nan 8.190 nan 0.000 0.466 101 I N 3.522 124.088 120.570 -0.006 0.000 2.337 101 I HA 0.916 5.086 4.170 -0.000 0.000 0.285 101 I C -0.045 176.068 176.117 -0.007 0.000 1.041 101 I CA -0.254 61.042 61.300 -0.006 0.000 1.199 101 I CB 0.422 38.419 38.000 -0.005 0.000 1.370 101 I HN 0.602 nan 8.210 nan 0.000 0.470 102 A N 4.030 126.846 122.820 -0.008 0.000 2.493 102 A HA 0.905 5.225 4.320 -0.000 0.000 0.300 102 A C -0.471 177.107 177.584 -0.009 0.000 1.152 102 A CA -0.268 51.764 52.037 -0.010 0.000 0.643 102 A CB 0.949 19.942 19.000 -0.012 0.000 1.316 102 A HN 0.824 nan 8.150 nan 0.000 0.469 103 G N -1.653 107.140 108.800 -0.012 0.000 2.434 103 G HA2 0.633 4.593 3.960 -0.000 0.000 0.330 103 G HA3 0.633 4.593 3.960 -0.000 0.000 0.330 103 G C 1.075 175.966 174.900 -0.014 0.000 1.155 103 G CA 0.405 45.497 45.100 -0.012 0.000 0.917 103 G HN 2.036 nan 8.290 nan 0.000 0.493 104 A N 0.557 123.369 122.820 -0.013 0.000 2.004 104 A HA -0.221 4.099 4.320 -0.000 0.000 0.229 104 A C 2.394 179.968 177.584 -0.018 0.000 1.455 104 A CA 2.855 54.884 52.037 -0.013 0.000 0.709 104 A CB -0.891 18.101 19.000 -0.013 0.000 0.835 104 A HN 0.744 nan 8.150 nan 0.000 0.514 105 V N 0.641 120.539 119.914 -0.026 0.000 2.278 105 V HA -0.087 4.033 4.120 -0.000 0.000 0.238 105 V C -0.052 176.022 176.094 -0.032 0.000 1.039 105 V CA 1.755 64.034 62.300 -0.036 0.000 1.017 105 V CB -1.554 30.238 31.823 -0.052 0.000 0.657 105 V HN 0.480 nan 8.190 nan 0.000 0.462 106 P HA -0.227 nan 4.420 nan 0.000 0.222 106 P C 1.484 178.772 177.300 -0.021 0.000 1.142 106 P CA 1.632 64.716 63.100 -0.026 0.000 0.788 106 P CB -0.046 31.641 31.700 -0.022 0.000 0.767 107 R N 0.673 121.162 120.500 -0.017 0.000 2.057 107 R HA 0.004 4.344 4.340 -0.000 0.000 0.229 107 R C 2.401 178.695 176.300 -0.010 0.000 1.136 107 R CA 1.529 57.621 56.100 -0.012 0.000 0.952 107 R CB -1.139 29.155 30.300 -0.009 0.000 0.848 107 R HN 0.001 nan 8.270 nan 0.000 0.430 108 A N 1.210 124.023 122.820 -0.011 0.000 1.986 108 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 108 A C 2.206 179.784 177.584 -0.009 0.000 1.171 108 A CA 1.576 53.608 52.037 -0.007 0.000 0.640 108 A CB -0.586 18.410 19.000 -0.007 0.000 0.811 108 A HN 0.452 nan 8.150 nan 0.000 0.451 109 I N -0.525 120.035 120.570 -0.016 0.000 2.193 109 I HA -0.205 3.965 4.170 -0.000 0.000 0.240 109 I C 2.217 178.324 176.117 -0.017 0.000 1.084 109 I CA 1.115 62.403 61.300 -0.020 0.000 1.365 109 I CB -0.254 37.729 38.000 -0.027 0.000 1.064 109 I HN 0.287 nan 8.210 nan 0.000 0.410 110 L N 0.089 121.303 121.223 -0.016 0.000 2.291 110 L HA -0.120 4.220 4.340 -0.000 0.000 0.214 110 L C 2.315 179.182 176.870 -0.005 0.000 1.120 110 L CA 1.025 55.858 54.840 -0.013 0.000 0.799 110 L CB -0.604 41.446 42.059 -0.015 0.000 0.925 110 L HN 0.311 nan 8.230 nan 0.000 0.446 111 E N 0.817 121.016 120.200 -0.002 0.000 2.006 111 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 111 E C 2.092 178.699 176.600 0.011 0.000 0.993 111 E CA 0.963 57.366 56.400 0.004 0.000 0.808 111 E CB -0.131 29.572 29.700 0.005 0.000 0.764 111 E HN 0.418 nan 8.360 nan 0.000 0.449 112 L N 0.676 121.907 121.223 0.012 0.000 2.633 112 L HA -0.020 4.320 4.340 -0.000 0.000 0.235 112 L C 2.197 179.079 176.870 0.021 0.000 1.163 112 L CA 0.153 55.008 54.840 0.024 0.000 0.859 112 L CB -0.530 41.542 42.059 0.022 0.000 0.973 112 L HN 0.129 nan 8.230 nan 0.000 0.451 113 A N 0.377 123.202 122.820 0.008 0.000 1.878 113 A HA 0.321 4.641 4.320 -0.000 0.000 0.213 113 A C 1.685 179.279 177.584 0.016 0.000 1.192 113 A CA 1.174 53.213 52.037 0.003 0.000 0.619 113 A CB -0.159 18.836 19.000 -0.009 0.000 0.837 113 A HN 0.461 nan 8.150 nan 0.000 0.446 114 G N -1.706 107.103 108.800 0.015 0.000 2.244 114 G HA2 0.154 4.114 3.960 -0.000 0.000 0.163 114 G HA3 0.154 4.114 3.960 -0.000 0.000 0.163 114 G C -0.327 174.579 174.900 0.009 0.000 1.064 114 G CA -0.160 44.951 45.100 0.017 0.000 0.757 114 G HN 0.844 nan 8.290 nan 0.000 0.484 115 V N -0.277 119.640 119.914 0.004 0.000 3.046 115 V HA 0.923 5.043 4.120 -0.000 0.000 0.316 115 V C 0.980 177.075 176.094 0.001 0.000 1.104 115 V CA 0.274 62.574 62.300 -0.000 0.000 1.006 115 V CB 1.901 33.720 31.823 -0.007 0.000 1.058 115 V HN 0.769 nan 8.190 nan 0.000 0.440 116 T N -3.286 111.268 114.554 -0.000 0.000 3.177 116 T HA 0.173 4.523 4.350 -0.000 0.000 0.267 116 T C -0.306 174.393 174.700 -0.001 0.000 0.858 116 T CA -0.108 61.993 62.100 0.001 0.000 0.846 116 T CB 0.304 69.174 68.868 0.003 0.000 1.256 116 T HN 0.559 nan 8.240 nan 0.000 0.601 117 D N 1.312 121.711 120.400 -0.002 0.000 2.404 117 D HA 0.655 5.295 4.640 -0.000 0.000 0.267 117 D C -1.338 174.958 176.300 -0.006 0.000 1.194 117 D CA -0.200 53.798 54.000 -0.002 0.000 0.910 117 D CB 1.966 42.766 40.800 0.000 0.000 1.090 117 D HN 0.288 nan 8.370 nan 0.000 0.511 118 I N 0.857 121.423 120.570 -0.008 0.000 2.841 118 I HA 0.355 4.525 4.170 -0.000 0.000 0.298 118 I C -2.015 174.095 176.117 -0.011 0.000 1.304 118 I CA -0.587 60.706 61.300 -0.012 0.000 1.019 118 I CB 2.379 40.367 38.000 -0.019 0.000 1.282 118 I HN 0.128 nan 8.210 nan 0.000 0.432 119 L N 5.820 127.036 121.223 -0.012 0.000 2.322 119 L HA 0.814 5.154 4.340 -0.000 0.000 0.281 119 L C -0.639 176.223 176.870 -0.013 0.000 1.014 119 L CA -0.304 54.530 54.840 -0.010 0.000 0.815 119 L CB 1.973 44.028 42.059 -0.006 0.000 1.247 119 L HN 0.781 nan 8.230 nan 0.000 0.421 120 T N -0.380 114.168 114.554 -0.011 0.000 2.923 120 T HA 0.681 5.031 4.350 -0.000 0.000 0.311 120 T C -0.953 173.742 174.700 -0.008 0.000 1.183 120 T CA -0.964 61.129 62.100 -0.011 0.000 1.020 120 T CB 2.501 71.360 68.868 -0.015 0.000 1.165 120 T HN 0.322 nan 8.240 nan 0.000 0.482 121 K N 0.684 121.080 120.400 -0.006 0.000 2.464 121 K HA 0.487 4.807 4.320 -0.000 0.000 0.253 121 K C -1.260 175.339 176.600 -0.002 0.000 0.933 121 K CA -0.468 55.817 56.287 -0.004 0.000 0.801 121 K CB 2.107 34.606 32.500 -0.002 0.000 1.271 121 K HN 0.739 nan 8.250 nan 0.000 0.430 122 E N 4.177 124.376 120.200 -0.002 0.000 2.035 122 E HA 0.275 4.625 4.350 -0.000 0.000 0.271 122 E C -0.488 176.113 176.600 0.002 0.000 0.953 122 E CA -0.391 56.009 56.400 -0.000 0.000 0.777 122 E CB 0.743 30.441 29.700 -0.004 0.000 1.104 122 E HN 0.400 nan 8.360 nan 0.000 0.408 123 L N 1.435 122.661 121.223 0.006 0.000 2.365 123 L HA 0.583 4.923 4.340 -0.000 0.000 0.267 123 L C 1.234 178.108 176.870 0.007 0.000 1.033 123 L CA -0.402 54.442 54.840 0.005 0.000 0.802 123 L CB 0.981 43.044 42.059 0.007 0.000 1.267 123 L HN 0.794 nan 8.230 nan 0.000 0.457 124 G N 0.622 109.424 108.800 0.003 0.000 2.556 124 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.283 124 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.283 124 G C 0.005 174.904 174.900 -0.001 0.000 1.177 124 G CA 0.129 45.230 45.100 0.002 0.000 0.978 124 G HN 0.713 nan 8.290 nan 0.000 0.554 125 S N 0.253 115.953 115.700 -0.001 0.000 2.489 125 S HA 0.507 4.977 4.470 -0.000 0.000 0.277 125 S C 1.362 175.960 174.600 -0.002 0.000 1.230 125 S CA 0.155 58.352 58.200 -0.005 0.000 1.053 125 S CB 0.751 63.946 63.200 -0.009 0.000 0.955 125 S HN 0.562 nan 8.310 nan 0.000 0.488 126 R N 3.125 123.620 120.500 -0.008 0.000 2.319 126 R HA 0.096 4.436 4.340 -0.000 0.000 0.204 126 R C 0.664 176.951 176.300 -0.022 0.000 0.954 126 R CA -0.169 55.924 56.100 -0.012 0.000 1.066 126 R CB -0.184 30.108 30.300 -0.013 0.000 0.991 126 R HN 0.623 nan 8.270 nan 0.000 0.486 127 N N 2.124 120.810 118.700 -0.023 0.000 2.301 127 N HA -0.077 4.663 4.740 -0.000 0.000 0.267 127 N C -1.870 173.603 175.510 -0.062 0.000 1.304 127 N CA -0.727 52.299 53.050 -0.040 0.000 0.851 127 N CB 1.057 39.522 38.487 -0.037 0.000 1.070 127 N HN -0.108 nan 8.380 nan 0.000 0.483 128 P HA -0.207 nan 4.420 nan 0.000 0.209 128 P C 1.625 178.805 177.300 -0.198 0.000 1.167 128 P CA 1.571 64.596 63.100 -0.124 0.000 0.941 128 P CB 0.104 31.728 31.700 -0.127 0.000 0.787 129 I N -1.012 119.385 120.570 -0.288 0.000 2.121 129 I HA -0.371 3.799 4.170 -0.000 0.000 0.243 129 I C 2.016 177.876 176.117 -0.428 0.000 1.047 129 I CA 1.945 62.957 61.300 -0.480 0.000 1.308 129 I CB -0.863 36.846 38.000 -0.485 0.000 1.015 129 I HN 0.069 nan 8.210 nan 0.000 0.410 130 N N 0.477 119.119 118.700 -0.095 0.000 2.173 130 N HA -0.071 4.669 4.740 -0.000 0.000 0.184 130 N C 1.998 177.612 175.510 0.174 0.000 1.025 130 N CA 0.856 54.053 53.050 0.244 0.000 0.852 130 N CB -0.260 38.409 38.487 0.303 0.000 0.998 130 N HN 0.243 nan 8.380 nan 0.000 0.427 131 I N 2.101 122.701 120.570 0.050 0.000 2.399 131 I HA -0.215 3.955 4.170 -0.000 0.000 0.254 131 I C 1.989 178.092 176.117 -0.023 0.000 1.146 131 I CA 0.800 62.116 61.300 0.028 0.000 1.412 131 I CB -0.829 37.166 38.000 -0.008 0.000 1.076 131 I HN -0.012 nan 8.210 nan 0.000 0.432 132 A N -0.087 122.672 122.820 -0.101 0.000 1.832 132 A HA -0.226 4.093 4.320 -0.000 0.000 0.214 132 A C 2.271 179.791 177.584 -0.105 0.000 1.204 132 A CA 1.265 53.219 52.037 -0.137 0.000 0.606 132 A CB -1.372 17.482 19.000 -0.244 0.000 0.849 132 A HN 0.477 nan 8.150 nan 0.000 0.445 133 Y N -0.071 120.062 120.300 -0.279 0.000 2.283 133 Y HA -0.289 4.261 4.550 -0.000 0.000 0.285 133 Y C 2.808 178.361 175.900 -0.578 0.000 1.176 133 Y CA 0.347 58.113 58.100 -0.557 0.000 1.229 133 Y CB -0.151 37.647 38.460 -1.104 0.000 0.975 133 Y HN 0.432 nan 8.280 nan 0.000 0.537 134 A N -0.341 122.373 122.820 -0.177 0.000 1.898 134 A HA -0.129 4.191 4.320 -0.000 0.000 0.214 134 A C 2.174 179.734 177.584 -0.040 0.000 1.183 134 A CA 1.701 53.710 52.037 -0.047 0.000 0.622 134 A CB -0.969 18.096 19.000 0.108 0.000 0.824 134 A HN 0.338 nan 8.150 nan 0.000 0.444 135 T N 0.439 114.970 114.554 -0.039 0.000 2.803 135 T HA -0.171 4.179 4.350 -0.000 0.000 0.269 135 T C 1.934 176.607 174.700 -0.045 0.000 1.052 135 T CA 1.623 63.702 62.100 -0.036 0.000 1.136 135 T CB -0.278 68.568 68.868 -0.037 0.000 0.864 135 T HN 0.268 nan 8.240 nan 0.000 0.467 136 M N 1.175 120.740 119.600 -0.057 0.000 2.074 136 M HA 0.032 4.512 4.480 -0.000 0.000 0.259 136 M C 2.232 178.493 176.300 -0.065 0.000 1.079 136 M CA 1.276 56.539 55.300 -0.061 0.000 1.119 136 M CB -1.311 31.247 32.600 -0.072 0.000 1.297 136 M HN 0.042 nan 8.290 nan 0.000 0.416 137 E N 0.400 120.548 120.200 -0.086 0.000 2.492 137 E HA -0.092 4.258 4.350 -0.000 0.000 0.204 137 E C 1.716 178.302 176.600 -0.024 0.000 1.073 137 E CA 0.862 57.229 56.400 -0.054 0.000 0.887 137 E CB -0.217 29.455 29.700 -0.046 0.000 0.813 137 E HN 0.465 nan 8.360 nan 0.000 0.562 138 A N 0.228 123.030 122.820 -0.030 0.000 1.844 138 A HA -0.029 4.291 4.320 -0.000 0.000 0.212 138 A C 2.270 179.831 177.584 -0.039 0.000 1.221 138 A CA 0.544 52.564 52.037 -0.029 0.000 0.607 138 A CB -0.639 18.340 19.000 -0.035 0.000 0.878 138 A HN 0.216 nan 8.150 nan 0.000 0.451 139 L N -0.622 120.576 121.223 -0.043 0.000 2.012 139 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 139 L C 2.629 179.485 176.870 -0.023 0.000 1.073 139 L CA 1.881 56.696 54.840 -0.041 0.000 0.748 139 L CB -0.655 41.382 42.059 -0.037 0.000 0.891 139 L HN 0.428 nan 8.230 nan 0.000 0.431 140 R N 0.314 120.799 120.500 -0.024 0.000 2.417 140 R HA -0.180 4.160 4.340 -0.000 0.000 0.220 140 R C 1.717 178.018 176.300 0.002 0.000 1.128 140 R CA 1.107 57.198 56.100 -0.016 0.000 1.048 140 R CB 0.014 30.297 30.300 -0.029 0.000 0.835 140 R HN 0.497 nan 8.270 nan 0.000 0.483 141 Q N -0.490 119.316 119.800 0.010 0.000 2.149 141 Q HA 0.234 4.574 4.340 -0.000 0.000 0.221 141 Q C -0.455 175.594 176.000 0.082 0.000 0.807 141 Q CA -0.358 55.468 55.803 0.039 0.000 1.000 141 Q CB 0.726 29.487 28.738 0.039 0.000 1.157 141 Q HN 0.261 nan 8.270 nan 0.000 0.487 142 L N 1.391 122.650 121.223 0.060 0.000 2.472 142 L HA 0.285 4.625 4.340 -0.000 0.000 0.260 142 L C 0.236 177.226 176.870 0.199 0.000 1.209 142 L CA 0.091 55.008 54.840 0.128 0.000 0.817 142 L CB 0.370 42.431 42.059 0.004 0.000 1.106 142 L HN 0.036 nan 8.230 nan 0.000 0.479 143 R N -0.098 120.601 120.500 0.332 0.000 2.739 143 R HA 0.522 4.862 4.340 -0.000 0.000 0.271 143 R C -0.963 175.398 176.300 0.101 0.000 1.010 143 R CA -0.757 55.422 56.100 0.132 0.000 0.897 143 R CB 1.900 32.217 30.300 0.029 0.000 1.236 143 R HN 0.710 nan 8.270 nan 0.000 0.466 144 T N -2.914 111.666 114.554 0.043 0.000 2.885 144 T HA 0.303 4.653 4.350 -0.000 0.000 0.285 144 T C 0.944 175.645 174.700 0.002 0.000 1.019 144 T CA -0.960 61.159 62.100 0.031 0.000 1.010 144 T CB 2.496 71.382 68.868 0.030 0.000 1.022 144 T HN 0.594 nan 8.240 nan 0.000 0.466 145 K N 0.804 121.203 120.400 -0.003 0.000 2.228 145 K HA -0.197 4.123 4.320 -0.000 0.000 0.205 145 K C 1.998 178.593 176.600 -0.009 0.000 1.045 145 K CA 1.512 57.791 56.287 -0.013 0.000 0.931 145 K CB -0.669 31.826 32.500 -0.007 0.000 0.727 145 K HN 0.739 nan 8.250 nan 0.000 0.458 146 A N 2.453 125.272 122.820 -0.001 0.000 1.836 146 A HA -0.211 4.109 4.320 -0.000 0.000 0.212 146 A C 1.593 179.176 177.584 -0.002 0.000 1.243 146 A CA 1.978 54.015 52.037 0.000 0.000 0.620 146 A CB -1.104 17.899 19.000 0.005 0.000 0.889 146 A HN 0.622 nan 8.150 nan 0.000 0.463 147 D N -0.150 120.251 120.400 0.002 0.000 2.357 147 D HA -0.109 4.531 4.640 -0.000 0.000 0.216 147 D C 1.507 177.803 176.300 -0.006 0.000 0.973 147 D CA 1.311 55.311 54.000 0.001 0.000 0.912 147 D CB -0.840 39.964 40.800 0.007 0.000 0.900 147 D HN 0.166 nan 8.370 nan 0.000 0.501 148 V N 0.712 120.618 119.914 -0.013 0.000 2.283 148 V HA -0.179 3.941 4.120 -0.000 0.000 0.243 148 V C 2.233 178.315 176.094 -0.020 0.000 1.039 148 V CA 1.866 64.151 62.300 -0.025 0.000 1.016 148 V CB -0.502 31.296 31.823 -0.043 0.000 0.650 148 V HN 0.183 nan 8.190 nan 0.000 0.449 149 E N -0.439 119.751 120.200 -0.016 0.000 2.482 149 E HA -0.088 4.262 4.350 -0.000 0.000 0.196 149 E C 2.172 178.767 176.600 -0.008 0.000 1.047 149 E CA 0.043 56.435 56.400 -0.012 0.000 0.869 149 E CB -0.012 29.681 29.700 -0.011 0.000 0.836 149 E HN 0.355 nan 8.360 nan 0.000 0.520 150 R N 0.667 121.163 120.500 -0.007 0.000 2.276 150 R HA 0.058 4.398 4.340 -0.000 0.000 0.196 150 R C 1.468 177.765 176.300 -0.004 0.000 0.961 150 R CA 0.289 56.387 56.100 -0.004 0.000 1.024 150 R CB 0.277 30.576 30.300 -0.001 0.000 0.940 150 R HN 0.204 nan 8.270 nan 0.000 0.480 151 L N -0.403 120.817 121.223 -0.006 0.000 2.590 151 L HA 0.215 4.555 4.340 -0.000 0.000 0.227 151 L C 0.946 177.812 176.870 -0.007 0.000 1.099 151 L CA 0.202 55.038 54.840 -0.006 0.000 0.872 151 L CB 0.300 42.355 42.059 -0.007 0.000 1.088 151 L HN -0.042 nan 8.230 nan 0.000 0.479 152 R N -0.007 120.488 120.500 -0.008 0.000 2.935 152 R HA 0.165 4.505 4.340 -0.000 0.000 0.354 152 R C 0.567 176.864 176.300 -0.006 0.000 1.206 152 R CA -0.310 55.785 56.100 -0.008 0.000 1.082 152 R CB 0.468 30.762 30.300 -0.011 0.000 1.431 152 R HN 0.087 nan 8.270 nan 0.000 0.582 153 K N 0.447 120.844 120.400 -0.005 0.000 2.916 153 K HA 0.201 4.521 4.320 -0.000 0.000 0.183 153 K C 1.011 177.609 176.600 -0.003 0.000 1.138 153 K CA 0.692 56.977 56.287 -0.003 0.000 1.346 153 K CB -0.116 32.382 32.500 -0.002 0.000 1.866 153 K HN 0.350 nan 8.250 nan 0.000 0.503 154 G N 0.135 108.933 108.800 -0.002 0.000 2.587 154 G HA2 0.327 4.287 3.960 -0.000 0.000 0.216 154 G HA3 0.327 4.287 3.960 -0.000 0.000 0.216 154 G C -0.289 174.610 174.900 -0.001 0.000 1.124 154 G CA 0.449 45.548 45.100 -0.002 0.000 0.858 154 G HN 0.673 nan 8.290 nan 0.000 0.523 155 E N 0.000 120.199 120.200 -0.001 0.000 2.725 155 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 155 E CA 0.000 nan 56.400 nan 0.000 0.976 155 E CB 0.000 nan 29.700 nan 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440