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 1u11_1_A DATA FIRST_RESID 20 DATA SEQUENCE SAPVVGIIMG SQSDWETMRH ADALLTELEI PHETLIVSAH RTPDRLADYA DATA SEQUENCE RTAAERGLNV IIAGAGGAAH LPGMCAAWTR LPVLGVPVES RALKGMDSLL DATA SEQUENCE SIVQMPGGVP VGTLAIGASG AKNAALLAAS ILALYNPALA ARLETWRALQ DATA SEQUENCE TASVPNSPI 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 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.604 174.600 0.007 0.000 1.055 20 S CA 0.000 58.205 58.200 0.009 0.000 1.107 20 S CB 0.000 63.202 63.200 0.003 0.000 0.593 21 A N 3.942 126.768 122.820 0.010 0.000 2.511 21 A HA 0.527 4.847 4.320 -0.000 0.000 0.242 21 A C -2.280 175.317 177.584 0.022 0.000 1.069 21 A CA -0.542 51.501 52.037 0.010 0.000 0.763 21 A CB -0.376 18.630 19.000 0.009 0.000 1.001 21 A HN 0.459 nan 8.150 nan 0.000 0.498 22 P HA 0.125 nan 4.420 nan 0.000 0.268 22 P C 0.569 177.905 177.300 0.059 0.000 1.204 22 P CA 0.169 63.299 63.100 0.049 0.000 0.768 22 P CB 0.966 32.696 31.700 0.050 0.000 0.842 23 V N 0.989 120.950 119.914 0.079 0.000 3.605 23 V HA 0.238 4.358 4.120 -0.000 0.000 0.284 23 V C 0.407 176.550 176.094 0.082 0.000 1.386 23 V CA 0.148 62.492 62.300 0.072 0.000 1.053 23 V CB 0.386 32.252 31.823 0.071 0.000 0.857 23 V HN 0.194 nan 8.190 nan 0.000 0.436 24 V N 1.039 121.020 119.914 0.111 0.000 2.709 24 V HA 0.874 4.994 4.120 -0.000 0.000 0.308 24 V C 0.319 176.513 176.094 0.167 0.000 1.062 24 V CA 0.047 62.416 62.300 0.114 0.000 0.901 24 V CB 1.599 33.467 31.823 0.075 0.000 1.003 24 V HN 0.383 nan 8.190 nan 0.000 0.425 25 G N 4.075 112.978 108.800 0.172 0.000 2.487 25 G HA2 0.727 4.687 3.960 -0.000 0.000 0.314 25 G HA3 0.727 4.687 3.960 -0.000 0.000 0.314 25 G C -0.915 174.098 174.900 0.188 0.000 1.267 25 G CA -0.470 44.773 45.100 0.239 0.000 0.937 25 G HN 0.610 nan 8.290 nan 0.000 0.481 26 I N 3.732 124.400 120.570 0.164 0.000 2.312 26 I HA 0.378 4.548 4.170 -0.000 0.000 0.290 26 I C 0.127 176.278 176.117 0.057 0.000 1.008 26 I CA -0.620 60.751 61.300 0.118 0.000 1.226 26 I CB 1.297 39.391 38.000 0.156 0.000 1.371 26 I HN 0.427 nan 8.210 nan 0.000 0.468 27 I N 5.431 126.008 120.570 0.011 0.000 2.646 27 I HA 0.730 4.900 4.170 -0.000 0.000 0.299 27 I C -0.645 175.463 176.117 -0.015 0.000 1.036 27 I CA -0.824 60.429 61.300 -0.079 0.000 1.074 27 I CB 2.199 40.064 38.000 -0.224 0.000 1.258 27 I HN 0.581 nan 8.210 nan 0.000 0.430 28 M N 2.696 122.283 119.600 -0.021 0.000 2.531 28 M HA 0.567 5.047 4.480 -0.000 0.000 0.286 28 M C 0.279 176.574 176.300 -0.009 0.000 1.232 28 M CA -0.606 54.705 55.300 0.018 0.000 0.877 28 M CB 1.982 34.633 32.600 0.086 0.000 1.726 28 M HN 0.705 nan 8.290 nan 0.000 0.463 29 G N 1.502 110.301 108.800 -0.001 0.000 2.442 29 G HA2 0.048 4.008 3.960 -0.000 0.000 0.219 29 G HA3 0.048 4.008 3.960 -0.000 0.000 0.219 29 G C 0.416 175.313 174.900 -0.005 0.000 1.141 29 G CA 1.208 46.299 45.100 -0.014 0.000 0.763 29 G HN 1.095 nan 8.290 nan 0.000 0.554 30 S N -2.841 112.868 115.700 0.016 0.000 2.661 30 S HA 0.366 4.836 4.470 -0.000 0.000 0.268 30 S C 0.391 175.017 174.600 0.043 0.000 1.162 30 S CA 0.134 58.344 58.200 0.017 0.000 0.817 30 S CB 1.444 64.656 63.200 0.021 0.000 1.141 30 S HN 0.006 nan 8.310 nan 0.000 0.477 31 Q N 1.276 121.094 119.800 0.031 0.000 2.181 31 Q HA 0.010 4.350 4.340 -0.000 0.000 0.205 31 Q C 1.760 177.833 176.000 0.122 0.000 0.980 31 Q CA 2.456 58.293 55.803 0.056 0.000 0.862 31 Q CB -0.833 27.916 28.738 0.018 0.000 0.905 31 Q HN 0.704 nan 8.270 nan 0.000 0.429 32 S N 0.608 116.359 115.700 0.085 0.000 2.469 32 S HA -0.096 4.374 4.470 -0.000 0.000 0.238 32 S C 0.703 175.362 174.600 0.098 0.000 0.998 32 S CA 1.135 59.384 58.200 0.083 0.000 0.957 32 S CB -0.136 63.096 63.200 0.053 0.000 0.764 32 S HN 0.493 nan 8.310 nan 0.000 0.514 33 D N -0.281 120.189 120.400 0.117 0.000 2.354 33 D HA 0.012 4.652 4.640 -0.000 0.000 0.209 33 D C 1.242 177.649 176.300 0.178 0.000 1.015 33 D CA -0.008 54.062 54.000 0.116 0.000 0.867 33 D CB -0.169 40.689 40.800 0.097 0.000 0.933 33 D HN 0.538 nan 8.370 nan 0.000 0.520 34 W N 2.020 123.318 121.300 -0.004 0.000 2.358 34 W HA -0.230 4.430 4.660 -0.000 0.000 0.303 34 W C 1.779 178.287 176.519 -0.019 0.000 1.208 34 W CA 1.056 58.393 57.345 -0.013 0.000 1.274 34 W CB 0.321 29.770 29.460 -0.019 0.000 1.138 34 W HN -0.097 nan 8.180 nan 0.000 0.515 35 E N 0.256 120.398 120.200 -0.096 0.000 2.219 35 E HA -0.186 4.164 4.350 -0.000 0.000 0.198 35 E C 1.867 178.348 176.600 -0.199 0.000 0.998 35 E CA 2.446 58.715 56.400 -0.219 0.000 0.818 35 E CB -0.488 29.183 29.700 -0.048 0.000 0.741 35 E HN 0.095 nan 8.360 nan 0.000 0.477 36 T N -0.099 114.406 114.554 -0.082 0.000 2.925 36 T HA 0.028 4.378 4.350 -0.000 0.000 0.245 36 T C 1.491 176.185 174.700 -0.011 0.000 1.025 36 T CA 1.016 63.135 62.100 0.032 0.000 1.149 36 T CB -0.042 68.849 68.868 0.038 0.000 0.866 36 T HN 0.113 nan 8.240 nan 0.000 0.437 37 M N 2.221 121.779 119.600 -0.071 0.000 2.460 37 M HA 0.047 4.527 4.480 -0.000 0.000 0.263 37 M C 2.186 178.314 176.300 -0.286 0.000 1.071 37 M CA 0.932 56.202 55.300 -0.050 0.000 1.096 37 M CB -1.115 31.568 32.600 0.137 0.000 1.408 37 M HN 0.369 nan 8.290 nan 0.000 0.463 38 R N -0.660 119.309 120.500 -0.885 0.000 2.193 38 R HA -0.139 4.201 4.340 -0.000 0.000 0.229 38 R C 1.593 177.527 176.300 -0.609 0.000 1.110 38 R CA 1.231 56.560 56.100 -1.284 0.000 0.988 38 R CB -0.871 28.347 30.300 -1.804 0.000 0.871 38 R HN 0.416 nan 8.270 nan 0.000 0.458 39 H N 0.785 119.675 119.070 -0.301 0.000 2.423 39 H HA 0.079 4.635 4.556 0.000 0.000 0.297 39 H C 2.148 177.403 175.328 -0.121 0.000 1.075 39 H CA 1.496 57.445 56.048 -0.164 0.000 1.342 39 H CB 0.065 29.751 29.762 -0.126 0.000 1.395 39 H HN 0.468 nan 8.280 nan 0.000 0.530 40 A N 0.939 123.747 122.820 -0.020 0.000 1.898 40 A HA -0.154 4.166 4.320 -0.000 0.000 0.214 40 A C 2.209 179.740 177.584 -0.089 0.000 1.183 40 A CA 1.566 53.575 52.037 -0.047 0.000 0.622 40 A CB -0.368 18.618 19.000 -0.024 0.000 0.824 40 A HN 0.382 nan 8.150 nan 0.000 0.444 41 D N 0.015 120.394 120.400 -0.035 0.000 2.097 41 D HA -0.075 4.565 4.640 -0.000 0.000 0.195 41 D C 2.004 178.316 176.300 0.019 0.000 0.989 41 D CA 1.811 55.841 54.000 0.050 0.000 0.827 41 D CB -0.190 40.791 40.800 0.303 0.000 0.966 41 D HN 0.318 nan 8.370 nan 0.000 0.456 42 A N 0.555 123.372 122.820 -0.005 0.000 1.908 42 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 42 A C 2.250 179.840 177.584 0.010 0.000 1.181 42 A CA 1.186 53.233 52.037 0.017 0.000 0.627 42 A CB -0.891 18.103 19.000 -0.009 0.000 0.818 42 A HN 0.437 nan 8.150 nan 0.000 0.445 43 L N -0.096 121.106 121.223 -0.035 0.000 2.017 43 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 43 L C 2.360 179.150 176.870 -0.133 0.000 1.073 43 L CA 1.850 56.641 54.840 -0.082 0.000 0.745 43 L CB -1.007 40.963 42.059 -0.149 0.000 0.894 43 L HN 0.456 nan 8.230 nan 0.000 0.432 44 L N -0.710 120.394 121.223 -0.198 0.000 2.083 44 L HA -0.223 4.117 4.340 -0.000 0.000 0.209 44 L C 2.422 179.249 176.870 -0.071 0.000 1.083 44 L CA 1.635 56.328 54.840 -0.245 0.000 0.752 44 L CB -0.927 40.768 42.059 -0.607 0.000 0.899 44 L HN 0.268 nan 8.230 nan 0.000 0.433 45 T N -1.010 113.563 114.554 0.032 0.000 2.777 45 T HA -0.227 4.123 4.350 -0.000 0.000 0.266 45 T C 1.776 176.526 174.700 0.083 0.000 1.040 45 T CA 1.454 63.641 62.100 0.145 0.000 1.141 45 T CB -0.096 68.878 68.868 0.176 0.000 0.868 45 T HN 0.386 nan 8.240 nan 0.000 0.444 46 E N 0.695 120.932 120.200 0.062 0.000 2.118 46 E HA -0.083 4.267 4.350 -0.000 0.000 0.195 46 E C 1.601 178.247 176.600 0.076 0.000 0.992 46 E CA 0.858 57.309 56.400 0.086 0.000 0.804 46 E CB -0.166 29.614 29.700 0.133 0.000 0.741 46 E HN 0.435 nan 8.360 nan 0.000 0.458 47 L N 0.616 121.850 121.223 0.018 0.000 2.612 47 L HA 0.112 4.452 4.340 -0.000 0.000 0.230 47 L C -0.072 176.807 176.870 0.016 0.000 1.140 47 L CA 0.182 55.022 54.840 0.001 0.000 0.896 47 L CB -0.138 41.866 42.059 -0.092 0.000 1.065 47 L HN 0.137 nan 8.230 nan 0.000 0.447 48 E N 0.745 120.969 120.200 0.041 0.000 2.320 48 E HA -0.217 4.133 4.350 -0.000 0.000 0.234 48 E C -0.261 176.371 176.600 0.053 0.000 1.183 48 E CA 0.249 56.681 56.400 0.054 0.000 0.713 48 E CB -1.314 28.412 29.700 0.044 0.000 1.226 48 E HN 0.450 nan 8.360 nan 0.000 0.382 49 I N 0.960 121.570 120.570 0.067 0.000 2.330 49 I HA 0.246 4.416 4.170 -0.000 0.000 0.289 49 I C -2.119 174.112 176.117 0.190 0.000 1.001 49 I CA -2.297 59.046 61.300 0.072 0.000 1.193 49 I CB 1.013 39.016 38.000 0.004 0.000 1.345 49 I HN -0.183 nan 8.210 nan 0.000 0.461 50 P HA 0.056 nan 4.420 nan 0.000 0.264 50 P C -0.992 176.424 177.300 0.193 0.000 1.193 50 P CA 0.550 63.725 63.100 0.124 0.000 0.763 50 P CB 0.306 32.042 31.700 0.061 0.000 0.810 51 H N 0.863 119.952 119.070 0.032 0.000 2.981 51 H HA 0.485 5.041 4.556 -0.000 0.000 0.327 51 H C -1.324 174.033 175.328 0.048 0.000 1.342 51 H CA -1.052 55.022 56.048 0.043 0.000 1.123 51 H CB 1.474 31.263 29.762 0.046 0.000 1.851 51 H HN 0.439 nan 8.280 nan 0.000 0.531 52 E N 0.921 121.178 120.200 0.095 0.000 2.256 52 E HA 0.558 4.908 4.350 -0.000 0.000 0.267 52 E C -1.188 175.487 176.600 0.125 0.000 0.892 52 E CA -1.179 55.242 56.400 0.035 0.000 0.775 52 E CB 2.438 32.183 29.700 0.075 0.000 1.207 52 E HN 0.498 nan 8.360 nan 0.000 0.420 53 T N 3.271 117.859 114.554 0.056 0.000 2.864 53 T HA 0.456 4.806 4.350 -0.000 0.000 0.299 53 T C -0.449 174.221 174.700 -0.050 0.000 1.011 53 T CA -0.529 61.611 62.100 0.067 0.000 0.975 53 T CB 0.230 69.165 68.868 0.112 0.000 0.962 53 T HN 0.362 nan 8.240 nan 0.000 0.448 54 L N 2.519 123.700 121.223 -0.070 0.000 2.303 54 L HA 0.696 5.036 4.340 -0.000 0.000 0.256 54 L C -0.715 176.070 176.870 -0.142 0.000 1.034 54 L CA -1.380 53.379 54.840 -0.135 0.000 0.832 54 L CB 2.058 44.011 42.059 -0.176 0.000 1.403 54 L HN 0.461 nan 8.230 nan 0.000 0.419 55 I N 1.451 121.934 120.570 -0.145 0.000 2.354 55 I HA 0.481 4.651 4.170 -0.000 0.000 0.292 55 I C -1.037 174.999 176.117 -0.135 0.000 0.989 55 I CA -0.666 60.565 61.300 -0.115 0.000 1.188 55 I CB 1.868 39.810 38.000 -0.095 0.000 1.342 55 I HN 0.137 nan 8.210 nan 0.000 0.457 56 V N 4.885 124.721 119.914 -0.130 0.000 2.567 56 V HA 0.222 4.342 4.120 -0.000 0.000 0.298 56 V C -0.323 175.723 176.094 -0.081 0.000 1.047 56 V CA -0.539 61.682 62.300 -0.132 0.000 0.880 56 V CB 1.907 33.597 31.823 -0.221 0.000 1.009 56 V HN 0.743 nan 8.190 nan 0.000 0.429 57 S N 3.316 118.982 115.700 -0.057 0.000 2.429 57 S HA 0.624 5.094 4.470 -0.000 0.000 0.302 57 S C 1.222 175.790 174.600 -0.052 0.000 1.115 57 S CA 0.200 58.371 58.200 -0.048 0.000 1.095 57 S CB 1.628 64.817 63.200 -0.017 0.000 0.987 57 S HN 1.041 nan 8.310 nan 0.000 0.474 58 A N 4.133 126.879 122.820 -0.123 0.000 1.933 58 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 58 A C 1.537 179.061 177.584 -0.100 0.000 1.175 58 A CA 1.632 53.590 52.037 -0.131 0.000 0.628 58 A CB -0.845 18.006 19.000 -0.250 0.000 0.814 58 A HN 1.012 nan 8.150 nan 0.000 0.444 59 H N -1.860 117.241 119.070 0.051 0.000 2.486 59 H HA 0.167 4.723 4.556 -0.000 0.000 0.287 59 H C 2.254 177.600 175.328 0.030 0.000 1.010 59 H CA 0.686 56.758 56.048 0.041 0.000 1.324 59 H CB 0.224 29.987 29.762 0.002 0.000 1.446 59 H HN 0.343 nan 8.280 nan 0.000 0.537 60 R N 0.313 120.882 120.500 0.114 0.000 2.206 60 R HA 0.046 4.386 4.340 -0.000 0.000 0.198 60 R C 0.431 176.755 176.300 0.040 0.000 0.986 60 R CA 1.336 57.476 56.100 0.067 0.000 1.029 60 R CB 0.594 30.919 30.300 0.043 0.000 0.966 60 R HN 0.195 nan 8.270 nan 0.000 0.487 61 T N -1.528 113.042 114.554 0.026 0.000 3.585 61 T HA 0.245 4.595 4.350 -0.000 0.000 0.252 61 T C -2.068 172.638 174.700 0.010 0.000 1.382 61 T CA -1.544 60.561 62.100 0.008 0.000 1.584 61 T CB 1.275 70.133 68.868 -0.016 0.000 0.892 61 T HN -0.118 nan 8.240 nan 0.000 0.671 62 P HA -0.078 nan 4.420 nan 0.000 0.216 62 P C 0.746 178.039 177.300 -0.012 0.000 1.150 62 P CA 1.084 64.225 63.100 0.068 0.000 0.837 62 P CB 0.320 32.097 31.700 0.127 0.000 0.786 63 D N -0.427 119.954 120.400 -0.032 0.000 2.183 63 D HA -0.104 4.536 4.640 -0.000 0.000 0.203 63 D C 2.222 178.447 176.300 -0.126 0.000 0.969 63 D CA 0.669 54.613 54.000 -0.094 0.000 0.842 63 D CB -0.390 40.379 40.800 -0.052 0.000 0.957 63 D HN 0.203 nan 8.370 nan 0.000 0.484 64 R N 0.541 120.996 120.500 -0.075 0.000 2.096 64 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 64 R C 2.253 178.516 176.300 -0.063 0.000 1.127 64 R CA 0.774 56.839 56.100 -0.059 0.000 0.968 64 R CB -0.287 29.987 30.300 -0.043 0.000 0.861 64 R HN 0.106 nan 8.270 nan 0.000 0.440 65 L N 0.779 121.955 121.223 -0.079 0.000 2.027 65 L HA -0.017 4.323 4.340 -0.000 0.000 0.206 65 L C 2.305 179.032 176.870 -0.239 0.000 1.074 65 L CA 2.156 56.965 54.840 -0.051 0.000 0.745 65 L CB -0.818 41.264 42.059 0.039 0.000 0.898 65 L HN 0.214 nan 8.230 nan 0.000 0.433 66 A N -0.579 121.852 122.820 -0.649 0.000 1.883 66 A HA -0.325 3.995 4.320 -0.000 0.000 0.217 66 A C 2.114 179.254 177.584 -0.739 0.000 1.186 66 A CA 2.150 53.336 52.037 -1.419 0.000 0.624 66 A CB -1.190 16.975 19.000 -1.393 0.000 0.822 66 A HN 0.621 nan 8.150 nan 0.000 0.444 67 D N -2.264 117.906 120.400 -0.384 0.000 2.117 67 D HA -0.202 4.438 4.640 -0.000 0.000 0.197 67 D C 1.758 177.982 176.300 -0.127 0.000 0.987 67 D CA 1.534 55.405 54.000 -0.214 0.000 0.829 67 D CB -0.288 40.438 40.800 -0.123 0.000 0.961 67 D HN 0.507 nan 8.370 nan 0.000 0.460 68 Y N 0.704 120.907 120.300 -0.163 0.000 2.114 68 Y HA -0.156 4.394 4.550 -0.000 0.000 0.284 68 Y C 2.210 178.075 175.900 -0.058 0.000 1.143 68 Y CA 2.183 60.231 58.100 -0.087 0.000 1.135 68 Y CB -0.657 37.767 38.460 -0.059 0.000 0.980 68 Y HN 0.052 nan 8.280 nan 0.000 0.499 69 A N 0.403 123.247 122.820 0.041 0.000 1.898 69 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 69 A C 2.380 179.957 177.584 -0.012 0.000 1.181 69 A CA 1.667 53.742 52.037 0.063 0.000 0.620 69 A CB -0.818 18.346 19.000 0.274 0.000 0.819 69 A HN 0.532 nan 8.150 nan 0.000 0.442 70 R N -0.202 120.249 120.500 -0.082 0.000 2.096 70 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 70 R C 1.967 178.221 176.300 -0.077 0.000 1.127 70 R CA 2.087 58.152 56.100 -0.059 0.000 0.968 70 R CB -0.385 29.827 30.300 -0.146 0.000 0.861 70 R HN 0.633 nan 8.270 nan 0.000 0.440 71 T N -3.079 111.394 114.554 -0.135 0.000 3.107 71 T HA 0.289 4.639 4.350 -0.000 0.000 0.249 71 T C 1.712 176.304 174.700 -0.179 0.000 1.096 71 T CA 0.371 62.389 62.100 -0.137 0.000 1.012 71 T CB 0.490 69.278 68.868 -0.134 0.000 0.977 71 T HN 0.259 nan 8.240 nan 0.000 0.527 72 A N 2.197 124.871 122.820 -0.243 0.000 1.873 72 A HA 0.126 4.446 4.320 -0.000 0.000 0.218 72 A C 2.808 180.310 177.584 -0.136 0.000 1.193 72 A CA 2.135 54.009 52.037 -0.270 0.000 0.629 72 A CB -1.543 17.301 19.000 -0.260 0.000 0.826 72 A HN 0.782 nan 8.150 nan 0.000 0.447 73 A N -0.373 122.397 122.820 -0.082 0.000 1.883 73 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 73 A C 1.904 179.459 177.584 -0.048 0.000 1.186 73 A CA 1.776 53.785 52.037 -0.048 0.000 0.624 73 A CB -0.663 18.320 19.000 -0.029 0.000 0.822 73 A HN 0.669 nan 8.150 nan 0.000 0.444 74 E N -0.506 119.661 120.200 -0.054 0.000 2.110 74 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 74 E C 2.070 178.641 176.600 -0.048 0.000 0.988 74 E CA 1.071 57.443 56.400 -0.046 0.000 0.804 74 E CB -0.181 29.491 29.700 -0.047 0.000 0.745 74 E HN 0.527 nan 8.360 nan 0.000 0.458 75 R N -0.566 119.894 120.500 -0.067 0.000 2.307 75 R HA 0.008 4.348 4.340 -0.000 0.000 0.199 75 R C 1.160 177.436 176.300 -0.040 0.000 1.000 75 R CA 0.580 56.644 56.100 -0.060 0.000 1.023 75 R CB 0.286 30.531 30.300 -0.091 0.000 0.908 75 R HN 0.308 nan 8.270 nan 0.000 0.473 76 G N 0.495 109.275 108.800 -0.034 0.000 2.176 76 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.232 76 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.232 76 G C 0.105 175.005 174.900 -0.001 0.000 0.986 76 G CA -0.504 44.588 45.100 -0.013 0.000 0.643 76 G HN 0.126 nan 8.290 nan 0.000 0.522 77 L N 0.173 121.386 121.223 -0.017 0.000 2.439 77 L HA 0.348 4.688 4.340 -0.000 0.000 0.269 77 L C 1.369 178.252 176.870 0.021 0.000 1.179 77 L CA -0.160 54.684 54.840 0.006 0.000 0.828 77 L CB 0.693 42.739 42.059 -0.021 0.000 1.106 77 L HN 0.107 nan 8.230 nan 0.000 0.467 78 N N 0.368 119.099 118.700 0.052 0.000 2.463 78 N HA 0.155 4.895 4.740 -0.000 0.000 0.183 78 N C -0.776 174.778 175.510 0.072 0.000 1.064 78 N CA 0.294 53.388 53.050 0.072 0.000 0.879 78 N CB 0.859 39.422 38.487 0.126 0.000 1.148 78 N HN 0.258 nan 8.380 nan 0.000 0.451 79 V N 1.069 121.025 119.914 0.069 0.000 2.971 79 V HA 0.484 4.604 4.120 -0.000 0.000 0.309 79 V C -0.958 175.183 176.094 0.078 0.000 1.130 79 V CA -0.824 61.516 62.300 0.065 0.000 0.964 79 V CB 2.820 34.673 31.823 0.051 0.000 1.029 79 V HN -0.062 nan 8.190 nan 0.000 0.427 80 I N 4.190 124.812 120.570 0.086 0.000 2.465 80 I HA 0.527 4.697 4.170 -0.000 0.000 0.291 80 I C -0.895 175.277 176.117 0.092 0.000 1.014 80 I CA -0.463 60.910 61.300 0.121 0.000 1.093 80 I CB 2.017 40.114 38.000 0.162 0.000 1.267 80 I HN 0.419 nan 8.210 nan 0.000 0.431 81 I N 5.701 126.323 120.570 0.087 0.000 2.355 81 I HA 0.546 4.716 4.170 -0.000 0.000 0.288 81 I C -0.021 176.135 176.117 0.064 0.000 0.999 81 I CA -0.345 60.991 61.300 0.059 0.000 1.163 81 I CB 1.646 39.668 38.000 0.037 0.000 1.316 81 I HN 0.592 nan 8.210 nan 0.000 0.454 82 A N 4.919 127.773 122.820 0.056 0.000 2.343 82 A HA 0.856 5.176 4.320 -0.000 0.000 0.316 82 A C -0.171 177.437 177.584 0.041 0.000 1.104 82 A CA -0.520 51.547 52.037 0.049 0.000 0.768 82 A CB 1.390 20.424 19.000 0.057 0.000 1.213 82 A HN 0.778 nan 8.150 nan 0.000 0.456 83 G N 0.292 109.116 108.800 0.039 0.000 2.513 83 G HA2 0.828 4.788 3.960 -0.000 0.000 0.317 83 G HA3 0.828 4.788 3.960 -0.000 0.000 0.317 83 G C -0.555 174.365 174.900 0.033 0.000 1.277 83 G CA 0.045 45.168 45.100 0.039 0.000 0.955 83 G HN 1.806 nan 8.290 nan 0.000 0.484 84 A N 0.415 123.253 122.820 0.030 0.000 2.608 84 A HA 0.946 5.266 4.320 -0.000 0.000 0.292 84 A C -0.200 177.399 177.584 0.025 0.000 1.066 84 A CA -0.069 51.981 52.037 0.021 0.000 0.676 84 A CB 1.461 20.464 19.000 0.006 0.000 1.277 84 A HN 1.789 nan 8.150 nan 0.000 0.413 85 G N -0.968 107.845 108.800 0.022 0.000 2.537 85 G HA2 0.807 4.767 3.960 -0.000 0.000 0.308 85 G HA3 0.807 4.767 3.960 -0.000 0.000 0.308 85 G C 0.625 175.535 174.900 0.018 0.000 1.237 85 G CA 0.252 45.365 45.100 0.022 0.000 0.968 85 G HN 2.459 nan 8.290 nan 0.000 0.481 86 G N -0.026 108.785 108.800 0.018 0.000 2.531 86 G HA2 0.222 4.182 3.960 -0.000 0.000 0.274 86 G HA3 0.222 4.182 3.960 -0.000 0.000 0.274 86 G C 0.861 175.770 174.900 0.014 0.000 1.159 86 G CA 0.544 45.651 45.100 0.012 0.000 0.969 86 G HN 2.134 nan 8.290 nan 0.000 0.554 87 A N 0.786 123.595 122.820 -0.018 0.000 2.906 87 A HA 0.708 5.028 4.320 -0.000 0.000 0.289 87 A C 0.861 178.362 177.584 -0.137 0.000 1.675 87 A CA 1.425 53.435 52.037 -0.045 0.000 1.372 87 A CB -0.862 18.054 19.000 -0.139 0.000 1.091 87 A HN 2.341 nan 8.150 nan 0.000 0.579 88 A N 2.026 124.872 122.820 0.044 0.000 2.437 88 A HA 0.434 4.754 4.320 -0.000 0.000 0.303 88 A C 0.508 178.235 177.584 0.239 0.000 1.324 88 A CA -0.200 51.876 52.037 0.066 0.000 0.983 88 A CB -0.542 18.498 19.000 0.066 0.000 1.142 88 A HN 0.913 nan 8.150 nan 0.000 0.541 89 H N 2.217 121.288 119.070 0.002 0.000 2.874 89 H HA 0.032 4.588 4.556 -0.000 0.000 0.264 89 H C 1.611 176.910 175.328 -0.047 0.000 1.007 89 H CA -0.050 55.986 56.048 -0.019 0.000 1.207 89 H CB 0.437 30.198 29.762 -0.002 0.000 1.487 89 H HN 0.632 nan 8.280 nan 0.000 0.505 90 L N 2.622 123.869 121.223 0.041 0.000 1.990 90 L HA -0.088 4.252 4.340 -0.000 0.000 0.213 90 L C -0.966 175.947 176.870 0.072 0.000 1.072 90 L CA 1.932 56.792 54.840 0.033 0.000 0.755 90 L CB -0.829 41.228 42.059 -0.004 0.000 0.889 90 L HN 0.083 nan 8.230 nan 0.000 0.432 91 P HA -0.088 nan 4.420 nan 0.000 0.215 91 P C 1.626 178.962 177.300 0.060 0.000 1.157 91 P CA 1.813 64.953 63.100 0.065 0.000 0.863 91 P CB -0.410 31.321 31.700 0.053 0.000 0.787 92 G N -0.693 108.133 108.800 0.044 0.000 2.418 92 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 92 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 92 G C 1.408 176.298 174.900 -0.016 0.000 1.158 92 G CA 0.888 45.991 45.100 0.006 0.000 0.771 92 G HN 0.099 nan 8.290 nan 0.000 0.545 93 M N 0.145 119.753 119.600 0.014 0.000 2.254 93 M HA 0.061 4.541 4.480 -0.000 0.000 0.265 93 M C 2.623 179.011 176.300 0.147 0.000 1.066 93 M CA 0.228 55.520 55.300 -0.013 0.000 1.123 93 M CB -1.419 31.234 32.600 0.087 0.000 1.388 93 M HN 0.383 nan 8.290 nan 0.000 0.425 94 C N 0.736 120.159 119.300 0.206 0.000 2.429 94 C HA -0.040 4.420 4.460 -0.000 0.000 0.277 94 C C 2.931 178.044 174.990 0.204 0.000 1.262 94 C CA 1.366 60.551 59.018 0.278 0.000 1.733 94 C CB -1.082 26.784 27.740 0.210 0.000 2.010 94 C HN 0.589 nan 8.230 nan 0.000 0.483 95 A N 0.093 122.974 122.820 0.102 0.000 2.019 95 A HA 0.132 4.452 4.320 -0.000 0.000 0.219 95 A C 2.390 179.980 177.584 0.011 0.000 1.164 95 A CA 1.962 54.032 52.037 0.055 0.000 0.644 95 A CB -0.906 18.108 19.000 0.024 0.000 0.805 95 A HN 0.838 nan 8.150 nan 0.000 0.449 96 A N -1.879 120.899 122.820 -0.069 0.000 2.015 96 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 96 A C 1.860 179.324 177.584 -0.199 0.000 1.163 96 A CA 1.100 53.002 52.037 -0.225 0.000 0.646 96 A CB -0.504 18.211 19.000 -0.475 0.000 0.806 96 A HN 0.772 nan 8.150 nan 0.000 0.448 97 W N -0.796 120.514 121.300 0.016 0.000 3.107 97 W HA 0.251 4.911 4.660 0.000 0.000 0.293 97 W C 0.663 177.184 176.519 0.005 0.000 1.239 97 W CA 0.614 57.966 57.345 0.013 0.000 1.653 97 W CB -0.166 29.307 29.460 0.022 0.000 1.068 97 W HN 0.220 nan 8.180 nan 0.000 0.615 98 T N -0.236 114.439 114.554 0.202 0.000 2.908 98 T HA 0.407 4.757 4.350 -0.000 0.000 0.290 98 T C 0.562 175.303 174.700 0.068 0.000 1.034 98 T CA -0.347 61.822 62.100 0.116 0.000 1.010 98 T CB 1.996 70.921 68.868 0.095 0.000 1.068 98 T HN -0.303 nan 8.240 nan 0.000 0.481 99 R N 1.657 122.183 120.500 0.044 0.000 2.300 99 R HA 0.423 4.763 4.340 -0.000 0.000 0.199 99 R C 0.383 176.697 176.300 0.024 0.000 0.920 99 R CA 0.086 56.202 56.100 0.027 0.000 1.046 99 R CB -0.433 29.877 30.300 0.016 0.000 0.984 99 R HN 0.521 nan 8.270 nan 0.000 0.493 100 L N 1.514 122.755 121.223 0.030 0.000 2.464 100 L HA 0.236 4.576 4.340 -0.000 0.000 0.264 100 L C -1.869 175.026 176.870 0.041 0.000 1.199 100 L CA -1.933 52.927 54.840 0.032 0.000 0.818 100 L CB 0.190 42.269 42.059 0.033 0.000 1.102 100 L HN -0.158 nan 8.230 nan 0.000 0.473 101 P HA 0.106 nan 4.420 nan 0.000 0.271 101 P C -1.031 176.298 177.300 0.049 0.000 1.220 101 P CA -0.081 63.045 63.100 0.043 0.000 0.768 101 P CB 0.836 32.564 31.700 0.046 0.000 0.848 102 V N 5.318 125.261 119.914 0.047 0.000 2.448 102 V HA 0.353 4.473 4.120 -0.000 0.000 0.295 102 V C 0.088 176.207 176.094 0.042 0.000 1.025 102 V CA -0.550 61.783 62.300 0.056 0.000 0.859 102 V CB 1.371 33.233 31.823 0.065 0.000 0.988 102 V HN 0.350 nan 8.190 nan 0.000 0.431 103 L N 4.294 125.542 121.223 0.041 0.000 2.322 103 L HA 0.798 5.138 4.340 -0.000 0.000 0.281 103 L C 0.615 177.504 176.870 0.032 0.000 1.014 103 L CA -0.392 54.464 54.840 0.028 0.000 0.815 103 L CB 1.778 43.847 42.059 0.017 0.000 1.247 103 L HN 0.746 nan 8.230 nan 0.000 0.421 104 G N 2.209 111.025 108.800 0.027 0.000 2.415 104 G HA2 0.586 4.546 3.960 -0.000 0.000 0.327 104 G HA3 0.586 4.546 3.960 -0.000 0.000 0.327 104 G C -0.987 173.926 174.900 0.023 0.000 1.182 104 G CA -0.355 44.762 45.100 0.029 0.000 0.924 104 G HN 0.289 nan 8.290 nan 0.000 0.470 105 V N 3.957 123.886 119.914 0.025 0.000 2.350 105 V HA 0.320 4.440 4.120 -0.000 0.000 0.285 105 V C -2.222 173.886 176.094 0.023 0.000 1.014 105 V CA -1.663 60.649 62.300 0.020 0.000 0.831 105 V CB 2.022 33.858 31.823 0.020 0.000 1.000 105 V HN 0.578 nan 8.190 nan 0.000 0.433 106 P HA 0.220 nan 4.420 nan 0.000 0.281 106 P C -0.351 176.960 177.300 0.019 0.000 1.286 106 P CA -0.052 63.061 63.100 0.022 0.000 0.772 106 P CB 0.846 32.557 31.700 0.019 0.000 0.862 107 V N 3.810 123.738 119.914 0.023 0.000 2.583 107 V HA 0.074 4.194 4.120 -0.000 0.000 0.287 107 V C 0.975 177.080 176.094 0.019 0.000 1.051 107 V CA -0.397 61.917 62.300 0.023 0.000 1.010 107 V CB 0.562 32.403 31.823 0.030 0.000 0.988 107 V HN 0.547 nan 8.190 nan 0.000 0.478 108 E N 3.008 123.217 120.200 0.014 0.000 2.417 108 E HA 0.130 4.480 4.350 -0.000 0.000 0.261 108 E C 0.141 176.750 176.600 0.014 0.000 1.000 108 E CA -0.240 56.167 56.400 0.011 0.000 0.919 108 E CB 0.577 30.280 29.700 0.007 0.000 0.955 108 E HN 0.868 nan 8.360 nan 0.000 0.455 109 S N 3.850 119.558 115.700 0.013 0.000 2.654 109 S HA 0.253 4.723 4.470 -0.000 0.000 0.283 109 S C 0.970 175.577 174.600 0.011 0.000 1.180 109 S CA -0.893 57.315 58.200 0.013 0.000 1.021 109 S CB 2.064 65.272 63.200 0.013 0.000 1.018 109 S HN 0.730 nan 8.310 nan 0.000 0.532 110 R N 0.756 121.263 120.500 0.011 0.000 2.082 110 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 110 R C 2.184 178.488 176.300 0.007 0.000 1.136 110 R CA 1.794 57.899 56.100 0.009 0.000 0.935 110 R CB -1.003 29.302 30.300 0.009 0.000 0.842 110 R HN 0.850 nan 8.270 nan 0.000 0.430 111 A N 0.641 123.465 122.820 0.007 0.000 1.843 111 A HA 0.033 4.353 4.320 -0.000 0.000 0.213 111 A C 1.978 179.566 177.584 0.006 0.000 1.202 111 A CA 0.753 52.794 52.037 0.006 0.000 0.607 111 A CB -0.264 18.739 19.000 0.005 0.000 0.847 111 A HN 0.342 nan 8.150 nan 0.000 0.445 112 L N -0.592 120.636 121.223 0.008 0.000 2.627 112 L HA 0.061 4.401 4.340 -0.000 0.000 0.232 112 L C -0.000 176.875 176.870 0.008 0.000 1.150 112 L CA -0.125 54.720 54.840 0.008 0.000 0.917 112 L CB -0.102 41.963 42.059 0.010 0.000 1.104 112 L HN 0.234 nan 8.230 nan 0.000 0.445 113 K N 0.529 120.934 120.400 0.008 0.000 2.975 113 K HA -0.254 4.066 4.320 -0.000 0.000 0.257 113 K C 1.091 177.695 176.600 0.007 0.000 1.005 113 K CA 0.807 57.098 56.287 0.006 0.000 0.738 113 K CB -2.318 30.184 32.500 0.004 0.000 1.236 113 K HN 0.671 nan 8.250 nan 0.000 0.483 114 G N -0.587 108.220 108.800 0.011 0.000 2.176 114 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.253 114 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.253 114 G C 0.732 175.640 174.900 0.014 0.000 0.979 114 G CA 0.713 45.821 45.100 0.013 0.000 0.641 114 G HN 0.352 nan 8.290 nan 0.000 0.530 115 M N 1.941 121.549 119.600 0.013 0.000 2.175 115 M HA 0.088 4.568 4.480 -0.000 0.000 0.264 115 M C 2.118 178.430 176.300 0.020 0.000 1.063 115 M CA 2.662 57.971 55.300 0.014 0.000 1.119 115 M CB -0.394 32.213 32.600 0.012 0.000 1.377 115 M HN 0.364 nan 8.290 nan 0.000 0.415 116 D N -1.206 119.207 120.400 0.022 0.000 2.117 116 D HA -0.095 4.545 4.640 -0.000 0.000 0.198 116 D C 1.681 178.005 176.300 0.039 0.000 0.982 116 D CA 1.717 55.736 54.000 0.030 0.000 0.828 116 D CB -1.058 39.758 40.800 0.027 0.000 0.967 116 D HN 0.365 nan 8.370 nan 0.000 0.464 117 S N 0.395 116.116 115.700 0.033 0.000 2.356 117 S HA -0.114 4.356 4.470 -0.000 0.000 0.223 117 S C 1.819 176.443 174.600 0.040 0.000 1.032 117 S CA 0.900 59.123 58.200 0.039 0.000 1.005 117 S CB -0.500 62.717 63.200 0.029 0.000 0.867 117 S HN 0.260 nan 8.310 nan 0.000 0.449 118 L N 2.036 123.277 121.223 0.030 0.000 1.994 118 L HA -0.010 4.330 4.340 -0.000 0.000 0.208 118 L C 2.011 178.899 176.870 0.029 0.000 1.071 118 L CA 1.694 56.549 54.840 0.026 0.000 0.745 118 L CB -0.719 41.351 42.059 0.017 0.000 0.892 118 L HN 0.278 nan 8.230 nan 0.000 0.431 119 L N -1.109 120.132 121.223 0.030 0.000 2.083 119 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 119 L C 2.400 179.294 176.870 0.041 0.000 1.083 119 L CA 1.246 56.104 54.840 0.030 0.000 0.752 119 L CB -0.728 41.347 42.059 0.027 0.000 0.899 119 L HN 0.248 nan 8.230 nan 0.000 0.433 120 S N -0.182 115.556 115.700 0.063 0.000 2.447 120 S HA -0.024 4.446 4.470 -0.000 0.000 0.233 120 S C 1.856 176.507 174.600 0.085 0.000 1.006 120 S CA 1.020 59.280 58.200 0.099 0.000 0.957 120 S CB -0.027 63.270 63.200 0.163 0.000 0.773 120 S HN 0.328 nan 8.310 nan 0.000 0.507 121 I N -0.597 120.010 120.570 0.062 0.000 2.729 121 I HA 0.064 4.234 4.170 -0.000 0.000 0.256 121 I C 2.156 178.290 176.117 0.028 0.000 1.115 121 I CA 0.379 61.708 61.300 0.048 0.000 1.446 121 I CB -0.198 37.829 38.000 0.045 0.000 1.176 121 I HN 0.112 nan 8.210 nan 0.000 0.446 122 V N 0.841 120.768 119.914 0.023 0.000 2.548 122 V HA -0.122 3.998 4.120 -0.000 0.000 0.249 122 V C 1.616 177.714 176.094 0.008 0.000 1.055 122 V CA 1.393 63.701 62.300 0.014 0.000 1.065 122 V CB -0.327 31.503 31.823 0.012 0.000 0.681 122 V HN 0.388 nan 8.190 nan 0.000 0.462 123 Q N 0.503 120.308 119.800 0.008 0.000 2.292 123 Q HA 0.157 4.497 4.340 -0.000 0.000 0.235 123 Q C 0.121 176.116 176.000 -0.008 0.000 0.910 123 Q CA 0.102 55.906 55.803 0.001 0.000 0.952 123 Q CB -0.259 28.481 28.738 0.003 0.000 1.089 123 Q HN 0.478 nan 8.270 nan 0.000 0.431 124 M N 1.490 121.085 119.600 -0.009 0.000 2.238 124 M HA 0.174 4.654 4.480 -0.000 0.000 0.350 124 M C -1.848 174.440 176.300 -0.021 0.000 1.321 124 M CA -1.542 53.746 55.300 -0.020 0.000 1.097 124 M CB -0.431 32.158 32.600 -0.018 0.000 1.713 124 M HN -0.071 nan 8.290 nan 0.000 0.455 125 P HA 0.194 nan 4.420 nan 0.000 0.272 125 P C 0.148 177.433 177.300 -0.024 0.000 1.223 125 P CA -0.271 62.814 63.100 -0.025 0.000 0.784 125 P CB 0.442 32.123 31.700 -0.032 0.000 0.923 126 G N 0.599 109.387 108.800 -0.019 0.000 2.224 126 G HA2 0.307 4.267 3.960 -0.000 0.000 0.239 126 G HA3 0.307 4.267 3.960 -0.000 0.000 0.239 126 G C 0.932 175.820 174.900 -0.021 0.000 1.240 126 G CA 0.384 45.474 45.100 -0.017 0.000 0.896 126 G HN 0.856 nan 8.290 nan 0.000 0.496 127 G N 0.089 108.877 108.800 -0.020 0.000 2.428 127 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.199 127 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.199 127 G C 0.021 174.905 174.900 -0.027 0.000 1.005 127 G CA 0.150 45.236 45.100 -0.023 0.000 0.671 127 G HN 1.549 nan 8.290 nan 0.000 0.485 128 V N 3.651 123.547 119.914 -0.030 0.000 2.439 128 V HA 0.507 4.627 4.120 -0.000 0.000 0.277 128 V C -2.178 173.903 176.094 -0.021 0.000 1.008 128 V CA -1.058 61.223 62.300 -0.032 0.000 0.846 128 V CB 1.987 33.777 31.823 -0.055 0.000 1.031 128 V HN 0.314 nan 8.190 nan 0.000 0.441 129 P HA 0.549 nan 4.420 nan 0.000 0.279 129 P C -1.073 176.231 177.300 0.006 0.000 1.252 129 P CA -0.461 62.639 63.100 -0.002 0.000 0.811 129 P CB 2.628 34.329 31.700 0.002 0.000 1.035 130 V N 1.301 121.220 119.914 0.009 0.000 2.567 130 V HA 0.390 4.510 4.120 -0.000 0.000 0.298 130 V C 0.562 176.665 176.094 0.015 0.000 1.047 130 V CA -0.649 61.661 62.300 0.016 0.000 0.880 130 V CB 1.781 33.615 31.823 0.019 0.000 1.009 130 V HN 0.808 nan 8.190 nan 0.000 0.429 131 G N 2.932 111.742 108.800 0.016 0.000 2.372 131 G HA2 0.439 4.399 3.960 -0.000 0.000 0.286 131 G HA3 0.439 4.399 3.960 -0.000 0.000 0.286 131 G C 0.106 175.013 174.900 0.011 0.000 1.153 131 G CA 0.061 45.168 45.100 0.012 0.000 0.985 131 G HN 0.582 nan 8.290 nan 0.000 0.429 132 T N 3.923 118.482 114.554 0.010 0.000 2.837 132 T HA 0.491 4.841 4.350 -0.000 0.000 0.285 132 T C 0.289 174.992 174.700 0.005 0.000 0.984 132 T CA -0.539 61.568 62.100 0.010 0.000 1.049 132 T CB 1.513 70.388 68.868 0.012 0.000 0.947 132 T HN 0.102 nan 8.240 nan 0.000 0.472 133 L N 1.443 122.668 121.223 0.003 0.000 2.347 133 L HA 0.745 5.085 4.340 -0.000 0.000 0.268 133 L C 0.953 177.821 176.870 -0.002 0.000 1.019 133 L CA -1.134 53.704 54.840 -0.003 0.000 0.806 133 L CB 0.548 42.602 42.059 -0.009 0.000 1.339 133 L HN 0.757 nan 8.230 nan 0.000 0.463 134 A N 0.352 123.168 122.820 -0.007 0.000 2.448 134 A HA 0.281 4.601 4.320 -0.000 0.000 0.239 134 A C 0.263 177.842 177.584 -0.008 0.000 1.080 134 A CA -0.197 51.835 52.037 -0.008 0.000 0.779 134 A CB -0.278 18.714 19.000 -0.013 0.000 1.026 134 A HN 0.549 nan 8.150 nan 0.000 0.499 135 I N 1.617 122.183 120.570 -0.006 0.000 2.618 135 I HA 0.370 4.540 4.170 -0.000 0.000 0.284 135 I C 1.287 177.395 176.117 -0.014 0.000 1.146 135 I CA 1.649 62.947 61.300 -0.005 0.000 1.425 135 I CB -0.405 37.594 38.000 -0.002 0.000 1.383 135 I HN 1.169 nan 8.210 nan 0.000 0.562 136 G N 4.227 113.020 108.800 -0.011 0.000 2.568 136 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.222 136 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.222 136 G C 0.690 175.564 174.900 -0.043 0.000 1.321 136 G CA 0.037 45.125 45.100 -0.021 0.000 0.893 136 G HN 0.892 nan 8.290 nan 0.000 0.569 137 A N -0.947 121.818 122.820 -0.091 0.000 1.917 137 A HA 0.020 4.340 4.320 -0.000 0.000 0.219 137 A C 2.827 180.289 177.584 -0.204 0.000 1.182 137 A CA 3.416 55.318 52.037 -0.226 0.000 0.633 137 A CB -0.970 17.716 19.000 -0.523 0.000 0.819 137 A HN 1.629 nan 8.150 nan 0.000 0.448 138 S N -0.694 114.920 115.700 -0.142 0.000 2.370 138 S HA -0.084 4.386 4.470 -0.000 0.000 0.226 138 S C 2.044 176.610 174.600 -0.058 0.000 1.033 138 S CA 1.218 59.363 58.200 -0.091 0.000 1.011 138 S CB -0.639 62.525 63.200 -0.060 0.000 0.852 138 S HN 0.810 nan 8.310 nan 0.000 0.457 139 G N 1.030 109.803 108.800 -0.044 0.000 2.408 139 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.217 139 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.217 139 G C 1.540 176.427 174.900 -0.023 0.000 1.150 139 G CA 0.859 45.943 45.100 -0.026 0.000 0.776 139 G HN 0.569 nan 8.290 nan 0.000 0.542 140 A N 0.799 123.608 122.820 -0.018 0.000 1.873 140 A HA 0.004 4.324 4.320 -0.000 0.000 0.215 140 A C 2.202 179.777 177.584 -0.015 0.000 1.186 140 A CA 2.110 54.147 52.037 -0.000 0.000 0.616 140 A CB -0.436 18.586 19.000 0.038 0.000 0.823 140 A HN 0.396 nan 8.150 nan 0.000 0.442 141 K N -0.493 119.893 120.400 -0.023 0.000 2.057 141 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 141 K C 1.624 178.176 176.600 -0.080 0.000 1.049 141 K CA 1.683 57.947 56.287 -0.038 0.000 0.931 141 K CB -0.204 32.281 32.500 -0.026 0.000 0.714 141 K HN 0.390 nan 8.250 nan 0.000 0.440 142 N N 0.551 119.214 118.700 -0.061 0.000 2.309 142 N HA -0.086 4.654 4.740 -0.000 0.000 0.182 142 N C 1.510 176.977 175.510 -0.072 0.000 1.018 142 N CA 1.126 54.135 53.050 -0.069 0.000 0.876 142 N CB -0.222 38.241 38.487 -0.039 0.000 0.972 142 N HN 0.317 nan 8.380 nan 0.000 0.434 143 A N 0.788 123.576 122.820 -0.055 0.000 1.930 143 A HA 0.051 4.371 4.320 -0.000 0.000 0.217 143 A C 2.327 179.868 177.584 -0.072 0.000 1.175 143 A CA 1.745 53.754 52.037 -0.045 0.000 0.627 143 A CB -0.682 18.305 19.000 -0.022 0.000 0.815 143 A HN 0.291 nan 8.150 nan 0.000 0.443 144 A N -0.300 122.460 122.820 -0.100 0.000 1.898 144 A HA 0.008 4.328 4.320 -0.000 0.000 0.216 144 A C 2.156 179.627 177.584 -0.189 0.000 1.181 144 A CA 1.404 53.355 52.037 -0.144 0.000 0.620 144 A CB -0.574 18.327 19.000 -0.165 0.000 0.819 144 A HN 0.452 nan 8.150 nan 0.000 0.442 145 L N -1.050 120.037 121.223 -0.227 0.000 2.083 145 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 145 L C 2.524 179.285 176.870 -0.181 0.000 1.083 145 L CA 0.963 55.632 54.840 -0.285 0.000 0.752 145 L CB -0.413 41.447 42.059 -0.332 0.000 0.899 145 L HN 0.450 nan 8.230 nan 0.000 0.433 146 L N 0.040 121.190 121.223 -0.122 0.000 2.056 146 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 146 L C 2.620 179.445 176.870 -0.075 0.000 1.078 146 L CA 1.986 56.778 54.840 -0.079 0.000 0.749 146 L CB -0.768 41.261 42.059 -0.050 0.000 0.901 146 L HN 0.139 nan 8.230 nan 0.000 0.433 147 A N -0.477 122.297 122.820 -0.077 0.000 1.902 147 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 147 A C 2.453 179.982 177.584 -0.092 0.000 1.181 147 A CA 1.852 53.852 52.037 -0.063 0.000 0.623 147 A CB -1.144 17.822 19.000 -0.056 0.000 0.818 147 A HN 0.566 nan 8.150 nan 0.000 0.443 148 A N 0.350 123.092 122.820 -0.129 0.000 1.902 148 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 148 A C 2.510 180.006 177.584 -0.145 0.000 1.181 148 A CA 2.356 54.304 52.037 -0.148 0.000 0.623 148 A CB -1.000 17.883 19.000 -0.196 0.000 0.818 148 A HN 1.048 nan 8.150 nan 0.000 0.443 149 S N -0.194 115.430 115.700 -0.128 0.000 2.423 149 S HA -0.077 4.393 4.470 -0.000 0.000 0.231 149 S C 1.837 176.363 174.600 -0.122 0.000 1.014 149 S CA 1.317 59.452 58.200 -0.108 0.000 0.965 149 S CB -0.654 62.500 63.200 -0.076 0.000 0.785 149 S HN 0.482 nan 8.310 nan 0.000 0.495 150 I N 1.204 121.707 120.570 -0.112 0.000 2.193 150 I HA -0.081 4.089 4.170 -0.000 0.000 0.240 150 I C 2.386 178.305 176.117 -0.329 0.000 1.084 150 I CA 1.073 62.313 61.300 -0.101 0.000 1.365 150 I CB -0.340 37.657 38.000 -0.005 0.000 1.064 150 I HN 0.264 nan 8.210 nan 0.000 0.410 151 L N 0.612 121.645 121.223 -0.316 0.000 2.131 151 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 151 L C 2.736 179.226 176.870 -0.632 0.000 1.092 151 L CA 1.118 55.658 54.840 -0.499 0.000 0.759 151 L CB -0.722 41.219 42.059 -0.198 0.000 0.903 151 L HN 0.238 nan 8.230 nan 0.000 0.435 152 A N 0.050 122.642 122.820 -0.379 0.000 2.125 152 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 152 A C 2.211 179.623 177.584 -0.287 0.000 1.156 152 A CA 1.093 52.972 52.037 -0.264 0.000 0.671 152 A CB -0.602 18.306 19.000 -0.152 0.000 0.794 152 A HN 0.408 nan 8.150 nan 0.000 0.459 153 L N -1.767 119.195 121.223 -0.435 0.000 2.275 153 L HA -0.150 4.190 4.340 -0.000 0.000 0.215 153 L C 1.283 178.134 176.870 -0.032 0.000 1.119 153 L CA 0.984 55.704 54.840 -0.200 0.000 0.790 153 L CB -0.367 41.679 42.059 -0.023 0.000 0.919 153 L HN 0.751 nan 8.230 nan 0.000 0.443 154 Y N -3.537 116.764 120.300 0.002 0.000 2.738 154 Y HA 0.396 4.946 4.550 -0.000 0.000 0.249 154 Y C 0.270 176.172 175.900 0.004 0.000 1.157 154 Y CA -1.284 56.817 58.100 0.003 0.000 1.189 154 Y CB -0.441 38.021 38.460 0.002 0.000 1.262 154 Y HN -0.048 nan 8.280 nan 0.000 0.554 155 N N 2.030 120.697 118.700 -0.056 0.000 2.648 155 N HA 0.295 5.035 4.740 -0.000 0.000 0.261 155 N C -2.613 172.878 175.510 -0.032 0.000 1.138 155 N CA -2.060 50.975 53.050 -0.026 0.000 0.804 155 N CB 1.949 40.401 38.487 -0.057 0.000 1.237 155 N HN -0.095 nan 8.380 nan 0.000 0.532 156 P HA -0.101 nan 4.420 nan 0.000 0.216 156 P C 1.067 178.365 177.300 -0.003 0.000 1.153 156 P CA 1.476 64.576 63.100 -0.001 0.000 0.858 156 P CB 0.384 32.091 31.700 0.011 0.000 0.789 157 A N -0.665 122.156 122.820 0.001 0.000 1.877 157 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 157 A C 2.149 179.733 177.584 -0.000 0.000 1.186 157 A CA 1.663 53.703 52.037 0.005 0.000 0.620 157 A CB -1.676 17.330 19.000 0.010 0.000 0.822 157 A HN 0.182 nan 8.150 nan 0.000 0.443 158 L N -0.236 120.978 121.223 -0.014 0.000 2.093 158 L HA -0.010 4.330 4.340 -0.000 0.000 0.208 158 L C 2.613 179.465 176.870 -0.030 0.000 1.085 158 L CA 2.140 56.964 54.840 -0.026 0.000 0.755 158 L CB -0.856 41.172 42.059 -0.051 0.000 0.904 158 L HN 0.339 nan 8.230 nan 0.000 0.435 159 A N -0.277 122.520 122.820 -0.038 0.000 1.908 159 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 159 A C 2.463 180.045 177.584 -0.003 0.000 1.181 159 A CA 2.010 54.027 52.037 -0.033 0.000 0.627 159 A CB -1.188 17.791 19.000 -0.034 0.000 0.818 159 A HN 0.604 nan 8.150 nan 0.000 0.445 160 A N -0.356 122.467 122.820 0.005 0.000 1.898 160 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 160 A C 2.244 179.849 177.584 0.036 0.000 1.181 160 A CA 1.366 53.414 52.037 0.019 0.000 0.620 160 A CB -0.434 18.576 19.000 0.017 0.000 0.819 160 A HN 0.549 nan 8.150 nan 0.000 0.442 161 R N -1.150 119.372 120.500 0.036 0.000 2.092 161 R HA -0.071 4.269 4.340 -0.000 0.000 0.231 161 R C 2.048 178.408 176.300 0.100 0.000 1.119 161 R CA 1.300 57.438 56.100 0.063 0.000 0.970 161 R CB -0.531 29.799 30.300 0.050 0.000 0.864 161 R HN 0.487 nan 8.270 nan 0.000 0.440 162 L N 1.552 122.810 121.223 0.059 0.000 2.056 162 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 162 L C 2.243 179.192 176.870 0.132 0.000 1.078 162 L CA 1.895 56.778 54.840 0.071 0.000 0.749 162 L CB -0.453 41.597 42.059 -0.014 0.000 0.901 162 L HN 0.024 nan 8.230 nan 0.000 0.433 163 E N -0.809 119.441 120.200 0.084 0.000 2.077 163 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 163 E C 1.967 178.624 176.600 0.095 0.000 0.989 163 E CA 2.163 58.609 56.400 0.078 0.000 0.800 163 E CB -0.537 29.189 29.700 0.044 0.000 0.746 163 E HN 0.499 nan 8.360 nan 0.000 0.452 164 T N -0.377 114.234 114.554 0.096 0.000 2.746 164 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 164 T C 1.208 175.967 174.700 0.098 0.000 1.039 164 T CA 1.333 63.479 62.100 0.076 0.000 1.142 164 T CB -0.638 68.271 68.868 0.068 0.000 0.866 164 T HN 0.431 nan 8.240 nan 0.000 0.444 165 W N 2.236 123.531 121.300 -0.009 0.000 2.335 165 W HA -0.133 4.527 4.660 -0.000 0.000 0.311 165 W C 2.379 178.891 176.519 -0.010 0.000 1.213 165 W CA 0.919 58.259 57.345 -0.009 0.000 1.274 165 W CB 0.024 29.477 29.460 -0.012 0.000 1.148 165 W HN -0.058 nan 8.180 nan 0.000 0.498 166 R N 0.157 120.891 120.500 0.390 0.000 2.096 166 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 166 R C 2.178 178.502 176.300 0.040 0.000 1.127 166 R CA 1.528 57.782 56.100 0.258 0.000 0.968 166 R CB -1.623 28.809 30.300 0.220 0.000 0.861 166 R HN 0.342 nan 8.270 nan 0.000 0.440 167 A N 1.104 123.936 122.820 0.021 0.000 1.898 167 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 167 A C 2.170 179.706 177.584 -0.081 0.000 1.181 167 A CA 1.006 53.031 52.037 -0.021 0.000 0.620 167 A CB -0.454 18.543 19.000 -0.005 0.000 0.819 167 A HN 0.215 nan 8.150 nan 0.000 0.442 168 L N -0.083 121.056 121.223 -0.139 0.000 2.093 168 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 168 L C 2.485 179.198 176.870 -0.263 0.000 1.085 168 L CA 2.593 57.313 54.840 -0.201 0.000 0.755 168 L CB -0.763 41.140 42.059 -0.260 0.000 0.904 168 L HN 0.619 nan 8.230 nan 0.000 0.435 169 Q N -1.269 118.308 119.800 -0.372 0.000 2.050 169 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 169 Q C 1.898 177.795 176.000 -0.170 0.000 0.980 169 Q CA 2.530 58.120 55.803 -0.356 0.000 0.840 169 Q CB -0.157 28.333 28.738 -0.413 0.000 0.898 169 Q HN 0.544 nan 8.270 nan 0.000 0.424 170 T N 0.494 114.982 114.554 -0.109 0.000 2.708 170 T HA -0.091 4.259 4.350 -0.000 0.000 0.266 170 T C 1.756 176.419 174.700 -0.062 0.000 1.037 170 T CA 1.317 63.380 62.100 -0.061 0.000 1.146 170 T CB -0.386 68.463 68.868 -0.031 0.000 0.865 170 T HN 0.484 nan 8.240 nan 0.000 0.435 171 A N 1.039 123.816 122.820 -0.071 0.000 2.015 171 A HA -0.013 4.307 4.320 -0.000 0.000 0.219 171 A C 2.462 180.006 177.584 -0.067 0.000 1.163 171 A CA 1.474 53.475 52.037 -0.060 0.000 0.646 171 A CB -0.517 18.449 19.000 -0.058 0.000 0.806 171 A HN 0.429 nan 8.150 nan 0.000 0.448 172 S N -0.494 115.152 115.700 -0.091 0.000 2.522 172 S HA 0.074 4.544 4.470 -0.000 0.000 0.227 172 S C 0.611 175.169 174.600 -0.069 0.000 0.986 172 S CA 0.057 58.205 58.200 -0.087 0.000 0.929 172 S CB -0.237 62.891 63.200 -0.120 0.000 0.769 172 S HN 0.266 nan 8.310 nan 0.000 0.529 173 V N 4.414 124.290 119.914 -0.063 0.000 2.485 173 V HA 0.106 4.226 4.120 -0.000 0.000 0.287 173 V C -1.905 174.167 176.094 -0.037 0.000 1.022 173 V CA -1.392 60.880 62.300 -0.047 0.000 1.067 173 V CB -0.296 31.503 31.823 -0.039 0.000 0.967 173 V HN 0.202 nan 8.190 nan 0.000 0.479 174 P HA 0.189 nan 4.420 nan 0.000 0.270 174 P C 0.651 177.938 177.300 -0.021 0.000 1.223 174 P CA -0.306 62.779 63.100 -0.026 0.000 0.785 174 P CB 0.514 32.200 31.700 -0.023 0.000 0.923 175 N N -0.850 117.839 118.700 -0.018 0.000 2.415 175 N HA 0.012 4.752 4.740 -0.000 0.000 0.176 175 N C 0.104 175.606 175.510 -0.013 0.000 1.042 175 N CA 0.597 53.638 53.050 -0.015 0.000 0.902 175 N CB 0.151 38.629 38.487 -0.014 0.000 0.986 175 N HN 0.502 nan 8.380 nan 0.000 0.447 176 S N 0.442 116.135 115.700 -0.013 0.000 2.556 176 S HA 0.578 5.048 4.470 -0.000 0.000 0.271 176 S C -2.930 171.663 174.600 -0.012 0.000 1.135 176 S CA -1.124 57.069 58.200 -0.011 0.000 0.858 176 S CB 2.368 65.562 63.200 -0.010 0.000 1.114 176 S HN -0.096 nan 8.310 nan 0.000 0.468 177 P HA 0.438 nan 4.420 nan 0.000 0.274 177 P C -0.558 176.736 177.300 -0.010 0.000 1.231 177 P CA -0.512 62.582 63.100 -0.011 0.000 0.790 177 P CB 0.417 32.111 31.700 -0.009 0.000 0.951 178 I N 0.000 120.564 120.570 -0.010 0.000 2.984 178 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 178 I CA 0.000 61.295 61.300 -0.009 0.000 1.566 178 I CB 0.000 37.994 38.000 -0.010 0.000 1.214 178 I HN 0.000 nan 8.210 nan 0.000 0.494