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 2fwa_1_B DATA FIRST_RESID 20 DATA SEQUENCE SAPVVGIIMG SQSDWETMRH ADALLTELEI PHETLIVSAH RTPDRLADYA DATA SEQUENCE RTAAERGLNV IIAGAGGAAN LPGMCAAWTR LPVLGVPVES RALKGMDSLL DATA SEQUENCE SIVQMPGGVP VGTLAIGASG AKNAALLAAS ILALYNPALA ARLETWRALQ DATA SEQUENCE TASVPNSPIT 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 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.592 174.600 -0.013 0.000 1.055 20 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 20 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 21 A N 3.436 126.251 122.820 -0.009 0.000 2.440 21 A HA 0.595 4.915 4.320 -0.000 0.000 0.251 21 A C -2.166 175.419 177.584 0.002 0.000 1.089 21 A CA -0.910 51.123 52.037 -0.007 0.000 0.779 21 A CB -0.202 18.796 19.000 -0.005 0.000 1.022 21 A HN 0.438 nan 8.150 nan 0.000 0.492 22 P HA 0.082 nan 4.420 nan 0.000 0.265 22 P C 0.601 177.924 177.300 0.040 0.000 1.193 22 P CA 0.236 63.354 63.100 0.031 0.000 0.765 22 P CB 0.845 32.567 31.700 0.037 0.000 0.823 23 V N 1.077 121.024 119.914 0.055 0.000 3.604 23 V HA 0.236 4.356 4.120 -0.000 0.000 0.277 23 V C 0.444 176.577 176.094 0.065 0.000 1.399 23 V CA 0.162 62.490 62.300 0.046 0.000 1.034 23 V CB 0.421 32.255 31.823 0.019 0.000 0.824 23 V HN 0.199 nan 8.190 nan 0.000 0.439 24 V N 0.932 120.904 119.914 0.097 0.000 2.789 24 V HA 0.887 5.007 4.120 -0.000 0.000 0.311 24 V C 0.293 176.482 176.094 0.158 0.000 1.073 24 V CA 0.070 62.433 62.300 0.105 0.000 0.921 24 V CB 1.681 33.545 31.823 0.069 0.000 1.009 24 V HN 0.391 nan 8.190 nan 0.000 0.426 25 G N 3.827 112.726 108.800 0.164 0.000 2.557 25 G HA2 0.727 4.687 3.960 -0.000 0.000 0.310 25 G HA3 0.727 4.687 3.960 -0.000 0.000 0.310 25 G C -0.989 174.021 174.900 0.183 0.000 1.328 25 G CA -0.454 44.784 45.100 0.230 0.000 0.945 25 G HN 0.596 nan 8.290 nan 0.000 0.494 26 I N 3.707 124.375 120.570 0.164 0.000 2.312 26 I HA 0.411 4.581 4.170 -0.000 0.000 0.290 26 I C 0.132 176.286 176.117 0.062 0.000 1.008 26 I CA -0.655 60.715 61.300 0.117 0.000 1.226 26 I CB 1.351 39.445 38.000 0.156 0.000 1.371 26 I HN 0.434 nan 8.210 nan 0.000 0.468 27 I N 5.310 125.886 120.570 0.010 0.000 2.785 27 I HA 0.746 4.916 4.170 -0.000 0.000 0.302 27 I C -0.684 175.422 176.117 -0.018 0.000 1.069 27 I CA -0.842 60.412 61.300 -0.077 0.000 1.045 27 I CB 2.295 40.156 38.000 -0.232 0.000 1.236 27 I HN 0.591 nan 8.210 nan 0.000 0.429 28 M N 2.318 121.905 119.600 -0.021 0.000 2.569 28 M HA 0.562 5.042 4.480 -0.000 0.000 0.279 28 M C 0.068 176.360 176.300 -0.013 0.000 1.253 28 M CA -0.617 54.690 55.300 0.012 0.000 0.867 28 M CB 1.930 34.578 32.600 0.079 0.000 1.727 28 M HN 0.687 nan 8.290 nan 0.000 0.467 29 G N 1.011 109.807 108.800 -0.006 0.000 2.448 29 G HA2 0.175 4.135 3.960 -0.000 0.000 0.218 29 G HA3 0.175 4.135 3.960 -0.000 0.000 0.218 29 G C 0.353 175.253 174.900 0.000 0.000 1.135 29 G CA 0.988 46.078 45.100 -0.016 0.000 0.784 29 G HN 1.064 nan 8.290 nan 0.000 0.543 30 S N -2.469 113.244 115.700 0.022 0.000 2.636 30 S HA 0.357 4.827 4.470 -0.000 0.000 0.268 30 S C 0.398 175.030 174.600 0.053 0.000 1.159 30 S CA -0.055 58.161 58.200 0.027 0.000 0.815 30 S CB 1.516 64.734 63.200 0.030 0.000 1.130 30 S HN -0.036 nan 8.310 nan 0.000 0.471 31 Q N 1.714 121.540 119.800 0.042 0.000 2.181 31 Q HA -0.079 4.261 4.340 -0.000 0.000 0.205 31 Q C 1.957 178.034 176.000 0.128 0.000 0.980 31 Q CA 2.750 58.593 55.803 0.068 0.000 0.862 31 Q CB -0.783 27.971 28.738 0.027 0.000 0.905 31 Q HN 0.894 nan 8.270 nan 0.000 0.429 32 S N -0.626 115.128 115.700 0.090 0.000 2.442 32 S HA -0.131 4.339 4.470 -0.000 0.000 0.236 32 S C 1.146 175.806 174.600 0.099 0.000 1.007 32 S CA 1.186 59.438 58.200 0.088 0.000 0.965 32 S CB -0.239 62.995 63.200 0.058 0.000 0.773 32 S HN 0.392 nan 8.310 nan 0.000 0.504 33 D N 0.304 120.771 120.400 0.113 0.000 2.289 33 D HA -0.012 4.628 4.640 -0.000 0.000 0.207 33 D C 1.368 177.756 176.300 0.146 0.000 0.966 33 D CA 0.325 54.388 54.000 0.104 0.000 0.868 33 D CB -0.452 40.402 40.800 0.090 0.000 0.943 33 D HN 0.603 nan 8.370 nan 0.000 0.514 34 W N 2.122 123.419 121.300 -0.005 0.000 2.325 34 W HA -0.265 4.395 4.660 -0.000 0.000 0.299 34 W C 1.853 178.361 176.519 -0.018 0.000 1.215 34 W CA 1.332 58.669 57.345 -0.014 0.000 1.244 34 W CB 0.215 29.663 29.460 -0.019 0.000 1.140 34 W HN -0.070 nan 8.180 nan 0.000 0.523 35 E N 0.186 120.330 120.200 -0.092 0.000 2.130 35 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 35 E C 1.943 178.419 176.600 -0.206 0.000 0.998 35 E CA 2.729 59.014 56.400 -0.191 0.000 0.806 35 E CB -0.611 29.073 29.700 -0.027 0.000 0.738 35 E HN 0.092 nan 8.360 nan 0.000 0.459 36 T N 0.023 114.516 114.554 -0.102 0.000 2.901 36 T HA 0.012 4.362 4.350 -0.000 0.000 0.252 36 T C 1.525 176.185 174.700 -0.066 0.000 1.035 36 T CA 1.142 63.240 62.100 -0.003 0.000 1.142 36 T CB -0.057 68.817 68.868 0.011 0.000 0.869 36 T HN 0.118 nan 8.240 nan 0.000 0.442 37 M N 2.159 121.667 119.600 -0.154 0.000 2.460 37 M HA 0.035 4.515 4.480 -0.000 0.000 0.263 37 M C 2.205 178.235 176.300 -0.451 0.000 1.071 37 M CA 0.959 56.163 55.300 -0.161 0.000 1.096 37 M CB -1.108 31.512 32.600 0.034 0.000 1.408 37 M HN 0.374 nan 8.290 nan 0.000 0.463 38 R N -0.559 119.304 120.500 -1.061 0.000 2.200 38 R HA -0.153 4.187 4.340 -0.000 0.000 0.234 38 R C 1.561 177.460 176.300 -0.670 0.000 1.127 38 R CA 1.290 56.552 56.100 -1.396 0.000 0.989 38 R CB -0.913 28.359 30.300 -1.714 0.000 0.869 38 R HN 0.434 nan 8.270 nan 0.000 0.459 39 H N 0.732 119.597 119.070 -0.341 0.000 2.462 39 H HA 0.098 4.654 4.556 -0.000 0.000 0.292 39 H C 2.162 177.399 175.328 -0.151 0.000 1.049 39 H CA 1.408 57.342 56.048 -0.190 0.000 1.334 39 H CB 0.078 29.753 29.762 -0.145 0.000 1.404 39 H HN 0.462 nan 8.280 nan 0.000 0.544 40 A N 1.071 123.853 122.820 -0.063 0.000 1.897 40 A HA -0.164 4.156 4.320 -0.000 0.000 0.215 40 A C 2.218 179.724 177.584 -0.131 0.000 1.181 40 A CA 1.620 53.607 52.037 -0.083 0.000 0.620 40 A CB -0.404 18.560 19.000 -0.061 0.000 0.821 40 A HN 0.395 nan 8.150 nan 0.000 0.443 41 D N 0.039 120.384 120.400 -0.092 0.000 2.092 41 D HA -0.093 4.547 4.640 -0.000 0.000 0.193 41 D C 2.005 178.298 176.300 -0.012 0.000 0.994 41 D CA 1.987 55.985 54.000 -0.002 0.000 0.828 41 D CB -0.233 40.728 40.800 0.268 0.000 0.963 41 D HN 0.319 nan 8.370 nan 0.000 0.450 42 A N -0.097 122.708 122.820 -0.025 0.000 1.883 42 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 42 A C 2.214 179.790 177.584 -0.013 0.000 1.186 42 A CA 1.595 53.633 52.037 0.002 0.000 0.624 42 A CB -1.034 17.954 19.000 -0.021 0.000 0.822 42 A HN 0.409 nan 8.150 nan 0.000 0.444 43 L N -0.325 120.861 121.223 -0.062 0.000 2.056 43 L HA -0.056 4.284 4.340 -0.000 0.000 0.207 43 L C 2.324 179.097 176.870 -0.163 0.000 1.078 43 L CA 1.470 56.242 54.840 -0.115 0.000 0.749 43 L CB -0.488 41.469 42.059 -0.169 0.000 0.901 43 L HN 0.418 nan 8.230 nan 0.000 0.433 44 L N -1.457 119.639 121.223 -0.212 0.000 2.046 44 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 44 L C 2.307 179.134 176.870 -0.073 0.000 1.077 44 L CA 1.741 56.433 54.840 -0.246 0.000 0.747 44 L CB -1.016 40.687 42.059 -0.593 0.000 0.896 44 L HN 0.260 nan 8.230 nan 0.000 0.432 45 T N -1.067 113.507 114.554 0.034 0.000 2.746 45 T HA -0.234 4.116 4.350 -0.000 0.000 0.267 45 T C 1.772 176.509 174.700 0.062 0.000 1.039 45 T CA 1.377 63.558 62.100 0.136 0.000 1.142 45 T CB -0.126 68.846 68.868 0.174 0.000 0.866 45 T HN 0.353 nan 8.240 nan 0.000 0.444 46 E N 0.617 120.837 120.200 0.034 0.000 2.085 46 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 46 E C 1.505 178.123 176.600 0.030 0.000 0.994 46 E CA 0.896 57.325 56.400 0.048 0.000 0.801 46 E CB -0.145 29.597 29.700 0.069 0.000 0.743 46 E HN 0.440 nan 8.360 nan 0.000 0.453 47 L N 0.536 121.739 121.223 -0.034 0.000 2.627 47 L HA 0.101 4.441 4.340 -0.000 0.000 0.232 47 L C -0.108 176.751 176.870 -0.017 0.000 1.150 47 L CA 0.156 54.967 54.840 -0.048 0.000 0.917 47 L CB -0.130 41.843 42.059 -0.144 0.000 1.104 47 L HN 0.116 nan 8.230 nan 0.000 0.445 48 E N 0.580 120.788 120.200 0.013 0.000 2.320 48 E HA -0.215 4.135 4.350 -0.000 0.000 0.234 48 E C -0.249 176.366 176.600 0.024 0.000 1.183 48 E CA 0.258 56.674 56.400 0.027 0.000 0.713 48 E CB -1.307 28.404 29.700 0.018 0.000 1.226 48 E HN 0.457 nan 8.360 nan 0.000 0.382 49 I N 0.916 121.511 120.570 0.042 0.000 2.330 49 I HA 0.247 4.417 4.170 -0.000 0.000 0.286 49 I C -2.148 174.074 176.117 0.175 0.000 1.025 49 I CA -2.296 59.033 61.300 0.048 0.000 1.197 49 I CB 0.924 38.915 38.000 -0.015 0.000 1.358 49 I HN -0.192 nan 8.210 nan 0.000 0.467 50 P HA 0.031 nan 4.420 nan 0.000 0.264 50 P C -0.951 176.446 177.300 0.162 0.000 1.193 50 P CA 0.608 63.763 63.100 0.091 0.000 0.763 50 P CB 0.281 31.998 31.700 0.027 0.000 0.810 51 H N 0.918 119.999 119.070 0.017 0.000 2.990 51 H HA 0.496 5.052 4.556 -0.000 0.000 0.336 51 H C -1.213 174.140 175.328 0.042 0.000 1.306 51 H CA -1.058 55.009 56.048 0.032 0.000 1.118 51 H CB 1.489 31.272 29.762 0.036 0.000 1.856 51 H HN 0.439 nan 8.280 nan 0.000 0.538 52 E N 0.883 121.146 120.200 0.106 0.000 2.244 52 E HA 0.594 4.944 4.350 -0.000 0.000 0.266 52 E C -1.148 175.537 176.600 0.143 0.000 0.914 52 E CA -1.189 55.242 56.400 0.052 0.000 0.794 52 E CB 2.440 32.190 29.700 0.083 0.000 1.210 52 E HN 0.507 nan 8.360 nan 0.000 0.414 53 T N 2.556 117.156 114.554 0.077 0.000 2.890 53 T HA 0.482 4.832 4.350 -0.000 0.000 0.295 53 T C -0.535 174.154 174.700 -0.018 0.000 0.993 53 T CA -0.556 61.597 62.100 0.088 0.000 0.979 53 T CB 0.360 69.305 68.868 0.128 0.000 0.967 53 T HN 0.377 nan 8.240 nan 0.000 0.441 54 L N 2.423 123.621 121.223 -0.043 0.000 2.341 54 L HA 0.696 5.036 4.340 -0.000 0.000 0.254 54 L C -0.883 175.917 176.870 -0.118 0.000 1.040 54 L CA -1.319 53.458 54.840 -0.106 0.000 0.837 54 L CB 2.098 44.068 42.059 -0.148 0.000 1.425 54 L HN 0.482 nan 8.230 nan 0.000 0.414 55 I N 1.393 121.890 120.570 -0.121 0.000 2.378 55 I HA 0.488 4.658 4.170 -0.000 0.000 0.291 55 I C -1.111 174.932 176.117 -0.123 0.000 0.992 55 I CA -0.682 60.560 61.300 -0.097 0.000 1.154 55 I CB 1.933 39.890 38.000 -0.072 0.000 1.315 55 I HN 0.131 nan 8.210 nan 0.000 0.448 56 V N 4.932 124.770 119.914 -0.128 0.000 2.567 56 V HA 0.237 4.357 4.120 -0.000 0.000 0.298 56 V C -0.227 175.820 176.094 -0.078 0.000 1.047 56 V CA -0.564 61.660 62.300 -0.128 0.000 0.880 56 V CB 1.835 33.525 31.823 -0.221 0.000 1.009 56 V HN 0.736 nan 8.190 nan 0.000 0.429 57 S N 3.293 118.964 115.700 -0.047 0.000 2.438 57 S HA 0.600 5.070 4.470 -0.000 0.000 0.293 57 S C 1.260 175.844 174.600 -0.027 0.000 1.141 57 S CA 0.196 58.376 58.200 -0.033 0.000 1.080 57 S CB 1.559 64.758 63.200 -0.001 0.000 0.978 57 S HN 1.015 nan 8.310 nan 0.000 0.479 58 A N 4.241 127.011 122.820 -0.083 0.000 1.933 58 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 58 A C 1.607 179.197 177.584 0.009 0.000 1.175 58 A CA 1.617 53.613 52.037 -0.068 0.000 0.628 58 A CB -0.894 17.987 19.000 -0.198 0.000 0.814 58 A HN 1.017 nan 8.150 nan 0.000 0.444 59 H N -1.741 117.357 119.070 0.047 0.000 2.465 59 H HA 0.137 4.693 4.556 -0.000 0.000 0.289 59 H C 2.257 177.604 175.328 0.032 0.000 1.022 59 H CA 0.710 56.782 56.048 0.041 0.000 1.340 59 H CB 0.203 29.983 29.762 0.031 0.000 1.437 59 H HN 0.356 nan 8.280 nan 0.000 0.539 60 R N 0.331 120.913 120.500 0.137 0.000 2.189 60 R HA 0.036 4.376 4.340 -0.000 0.000 0.203 60 R C 0.465 176.795 176.300 0.050 0.000 1.012 60 R CA 1.300 57.447 56.100 0.079 0.000 1.015 60 R CB 0.587 30.921 30.300 0.056 0.000 0.938 60 R HN 0.186 nan 8.270 nan 0.000 0.472 61 T N -1.629 112.950 114.554 0.041 0.000 3.585 61 T HA 0.235 4.585 4.350 -0.000 0.000 0.252 61 T C -2.047 172.667 174.700 0.024 0.000 1.382 61 T CA -1.515 60.597 62.100 0.020 0.000 1.584 61 T CB 1.263 70.129 68.868 -0.004 0.000 0.892 61 T HN -0.125 nan 8.240 nan 0.000 0.671 62 P HA -0.110 nan 4.420 nan 0.000 0.216 62 P C 0.744 178.049 177.300 0.010 0.000 1.150 62 P CA 1.190 64.343 63.100 0.089 0.000 0.837 62 P CB 0.301 32.083 31.700 0.137 0.000 0.786 63 D N -0.596 119.793 120.400 -0.019 0.000 2.183 63 D HA -0.098 4.542 4.640 -0.000 0.000 0.203 63 D C 2.243 178.469 176.300 -0.123 0.000 0.969 63 D CA 0.630 54.578 54.000 -0.086 0.000 0.842 63 D CB -0.374 40.398 40.800 -0.045 0.000 0.957 63 D HN 0.223 nan 8.370 nan 0.000 0.484 64 R N 0.562 121.020 120.500 -0.070 0.000 2.075 64 R HA -0.128 4.212 4.340 -0.000 0.000 0.232 64 R C 2.268 178.530 176.300 -0.062 0.000 1.126 64 R CA 0.766 56.834 56.100 -0.055 0.000 0.963 64 R CB -0.322 29.958 30.300 -0.034 0.000 0.858 64 R HN 0.097 nan 8.270 nan 0.000 0.435 65 L N 0.903 122.081 121.223 -0.075 0.000 2.046 65 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 65 L C 2.278 178.993 176.870 -0.258 0.000 1.077 65 L CA 2.145 56.955 54.840 -0.050 0.000 0.747 65 L CB -0.793 41.293 42.059 0.045 0.000 0.896 65 L HN 0.237 nan 8.230 nan 0.000 0.432 66 A N -0.575 121.853 122.820 -0.653 0.000 1.883 66 A HA -0.320 4.000 4.320 -0.000 0.000 0.217 66 A C 2.127 179.248 177.584 -0.771 0.000 1.186 66 A CA 2.129 53.299 52.037 -1.445 0.000 0.624 66 A CB -1.183 17.063 19.000 -1.256 0.000 0.822 66 A HN 0.606 nan 8.150 nan 0.000 0.444 67 D N -2.307 117.856 120.400 -0.394 0.000 2.117 67 D HA -0.198 4.442 4.640 -0.000 0.000 0.198 67 D C 1.773 177.989 176.300 -0.141 0.000 0.982 67 D CA 1.501 55.365 54.000 -0.226 0.000 0.828 67 D CB -0.287 40.434 40.800 -0.130 0.000 0.967 67 D HN 0.504 nan 8.370 nan 0.000 0.464 68 Y N 0.724 120.922 120.300 -0.170 0.000 2.128 68 Y HA -0.198 4.352 4.550 -0.000 0.000 0.284 68 Y C 2.179 178.038 175.900 -0.069 0.000 1.154 68 Y CA 2.223 60.267 58.100 -0.094 0.000 1.149 68 Y CB -0.620 37.803 38.460 -0.063 0.000 0.976 68 Y HN 0.054 nan 8.280 nan 0.000 0.505 69 A N 0.511 123.359 122.820 0.045 0.000 1.898 69 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 69 A C 2.301 179.876 177.584 -0.015 0.000 1.181 69 A CA 1.651 53.731 52.037 0.071 0.000 0.620 69 A CB -0.613 18.547 19.000 0.266 0.000 0.819 69 A HN 0.520 nan 8.150 nan 0.000 0.442 70 R N -0.598 119.841 120.500 -0.101 0.000 2.091 70 R HA -0.115 4.225 4.340 -0.000 0.000 0.238 70 R C 2.192 178.446 176.300 -0.077 0.000 1.136 70 R CA 1.903 57.962 56.100 -0.067 0.000 0.959 70 R CB -0.675 29.540 30.300 -0.142 0.000 0.856 70 R HN 0.725 nan 8.270 nan 0.000 0.437 71 T N -2.440 112.032 114.554 -0.136 0.000 3.107 71 T HA 0.263 4.613 4.350 -0.000 0.000 0.249 71 T C 1.840 176.435 174.700 -0.175 0.000 1.096 71 T CA 0.461 62.480 62.100 -0.136 0.000 1.012 71 T CB 0.393 69.179 68.868 -0.136 0.000 0.977 71 T HN 0.179 nan 8.240 nan 0.000 0.527 72 A N 2.143 124.822 122.820 -0.235 0.000 1.884 72 A HA 0.100 4.420 4.320 -0.000 0.000 0.219 72 A C 2.811 180.320 177.584 -0.125 0.000 1.197 72 A CA 2.211 54.094 52.037 -0.258 0.000 0.637 72 A CB -1.555 17.309 19.000 -0.227 0.000 0.827 72 A HN 0.811 nan 8.150 nan 0.000 0.450 73 A N 0.566 123.344 122.820 -0.070 0.000 1.877 73 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 73 A C 1.953 179.517 177.584 -0.034 0.000 1.186 73 A CA 1.811 53.827 52.037 -0.034 0.000 0.620 73 A CB -0.787 18.205 19.000 -0.014 0.000 0.822 73 A HN 0.800 nan 8.150 nan 0.000 0.443 74 E N -0.308 119.866 120.200 -0.043 0.000 2.265 74 E HA -0.173 4.177 4.350 -0.000 0.000 0.196 74 E C 1.715 178.290 176.600 -0.041 0.000 0.996 74 E CA 0.954 57.332 56.400 -0.036 0.000 0.832 74 E CB -0.286 29.392 29.700 -0.037 0.000 0.756 74 E HN 0.584 nan 8.360 nan 0.000 0.491 75 R N 0.012 120.475 120.500 -0.062 0.000 2.310 75 R HA 0.093 4.433 4.340 -0.000 0.000 0.202 75 R C 0.998 177.275 176.300 -0.038 0.000 0.933 75 R CA 0.520 56.584 56.100 -0.060 0.000 1.054 75 R CB 0.446 30.687 30.300 -0.098 0.000 0.985 75 R HN 0.441 nan 8.270 nan 0.000 0.489 76 G N 0.684 109.469 108.800 -0.026 0.000 2.176 76 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.232 76 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.232 76 G C 0.145 175.049 174.900 0.008 0.000 0.986 76 G CA -0.475 44.623 45.100 -0.004 0.000 0.643 76 G HN 0.129 nan 8.290 nan 0.000 0.522 77 L N 0.332 121.550 121.223 -0.008 0.000 2.456 77 L HA 0.331 4.671 4.340 -0.000 0.000 0.272 77 L C 1.316 178.207 176.870 0.035 0.000 1.189 77 L CA -0.094 54.754 54.840 0.013 0.000 0.846 77 L CB 0.631 42.682 42.059 -0.013 0.000 1.111 77 L HN 0.091 nan 8.230 nan 0.000 0.475 78 N N 0.508 119.246 118.700 0.063 0.000 2.397 78 N HA 0.164 4.904 4.740 -0.000 0.000 0.190 78 N C -0.757 174.803 175.510 0.084 0.000 1.099 78 N CA 0.297 53.402 53.050 0.093 0.000 0.876 78 N CB 0.956 39.538 38.487 0.157 0.000 1.143 78 N HN 0.262 nan 8.380 nan 0.000 0.468 79 V N 1.185 121.144 119.914 0.076 0.000 2.888 79 V HA 0.471 4.591 4.120 -0.000 0.000 0.309 79 V C -0.963 175.179 176.094 0.079 0.000 1.114 79 V CA -0.801 61.541 62.300 0.070 0.000 0.940 79 V CB 2.829 34.687 31.823 0.060 0.000 1.021 79 V HN -0.071 nan 8.190 nan 0.000 0.426 80 I N 4.565 125.186 120.570 0.085 0.000 2.433 80 I HA 0.532 4.702 4.170 -0.000 0.000 0.292 80 I C -0.862 175.305 176.117 0.084 0.000 1.001 80 I CA -0.488 60.882 61.300 0.116 0.000 1.119 80 I CB 1.973 40.066 38.000 0.156 0.000 1.289 80 I HN 0.421 nan 8.210 nan 0.000 0.438 81 I N 5.756 126.373 120.570 0.078 0.000 2.355 81 I HA 0.529 4.699 4.170 -0.000 0.000 0.288 81 I C -0.038 176.109 176.117 0.050 0.000 0.999 81 I CA -0.359 60.969 61.300 0.048 0.000 1.163 81 I CB 1.661 39.676 38.000 0.025 0.000 1.316 81 I HN 0.585 nan 8.210 nan 0.000 0.454 82 A N 4.881 127.726 122.820 0.041 0.000 2.331 82 A HA 0.851 5.171 4.320 -0.000 0.000 0.320 82 A C -0.080 177.516 177.584 0.021 0.000 1.138 82 A CA -0.521 51.534 52.037 0.030 0.000 0.790 82 A CB 1.349 20.369 19.000 0.034 0.000 1.206 82 A HN 0.767 nan 8.150 nan 0.000 0.470 83 G N 0.193 109.004 108.800 0.019 0.000 2.416 83 G HA2 0.801 4.761 3.960 -0.000 0.000 0.329 83 G HA3 0.801 4.761 3.960 -0.000 0.000 0.329 83 G C -0.479 174.428 174.900 0.011 0.000 1.173 83 G CA 0.017 45.128 45.100 0.018 0.000 0.929 83 G HN 1.815 nan 8.290 nan 0.000 0.475 84 A N 0.236 123.061 122.820 0.008 0.000 2.594 84 A HA 0.898 5.218 4.320 -0.000 0.000 0.296 84 A C -0.221 177.369 177.584 0.010 0.000 1.061 84 A CA -0.043 51.995 52.037 0.002 0.000 0.689 84 A CB 1.511 20.502 19.000 -0.015 0.000 1.280 84 A HN 1.744 nan 8.150 nan 0.000 0.406 85 G N -0.450 108.359 108.800 0.015 0.000 2.498 85 G HA2 0.792 4.752 3.960 -0.000 0.000 0.312 85 G HA3 0.792 4.752 3.960 -0.000 0.000 0.312 85 G C 0.632 175.552 174.900 0.033 0.000 1.230 85 G CA 0.257 45.371 45.100 0.023 0.000 0.968 85 G HN 2.434 nan 8.290 nan 0.000 0.481 86 G N 0.250 109.070 108.800 0.034 0.000 2.556 86 G HA2 0.189 4.149 3.960 -0.000 0.000 0.283 86 G HA3 0.189 4.149 3.960 -0.000 0.000 0.283 86 G C 1.014 175.945 174.900 0.053 0.000 1.177 86 G CA 0.571 45.697 45.100 0.043 0.000 0.978 86 G HN 2.134 nan 8.290 nan 0.000 0.554 87 A N 0.747 123.617 122.820 0.083 0.000 3.051 87 A HA 0.622 4.942 4.320 -0.000 0.000 0.275 87 A C 1.209 178.851 177.584 0.096 0.000 1.900 87 A CA 1.497 53.598 52.037 0.106 0.000 1.496 87 A CB -1.123 17.976 19.000 0.164 0.000 1.013 87 A HN 2.379 nan 8.150 nan 0.000 0.611 88 A N 1.935 124.781 122.820 0.043 0.000 2.898 88 A HA 0.074 4.394 4.320 -0.000 0.000 0.288 88 A C 1.299 178.878 177.584 -0.008 0.000 1.771 88 A CA 0.217 52.258 52.037 0.008 0.000 1.383 88 A CB -0.571 18.435 19.000 0.009 0.000 1.028 88 A HN 0.849 nan 8.150 nan 0.000 0.595 89 N N 2.307 120.973 118.700 -0.056 0.000 2.392 89 N HA -0.089 4.651 4.740 -0.000 0.000 0.177 89 N C 1.386 176.862 175.510 -0.057 0.000 1.066 89 N CA 0.305 53.322 53.050 -0.056 0.000 0.895 89 N CB -0.031 38.414 38.487 -0.070 0.000 0.988 89 N HN 0.504 nan 8.380 nan 0.000 0.457 90 L N 2.418 123.595 121.223 -0.076 0.000 1.978 90 L HA -0.069 4.271 4.340 -0.000 0.000 0.218 90 L C -0.906 175.975 176.870 0.018 0.000 1.075 90 L CA 2.262 57.084 54.840 -0.031 0.000 0.767 90 L CB -1.483 40.553 42.059 -0.039 0.000 0.890 90 L HN 0.095 nan 8.230 nan 0.000 0.434 91 P HA -0.109 nan 4.420 nan 0.000 0.215 91 P C 1.614 178.935 177.300 0.035 0.000 1.157 91 P CA 1.867 64.986 63.100 0.032 0.000 0.868 91 P CB -0.412 31.300 31.700 0.020 0.000 0.788 92 G N -0.789 108.020 108.800 0.016 0.000 2.421 92 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 92 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 92 G C 1.472 176.368 174.900 -0.006 0.000 1.171 92 G CA 0.868 45.969 45.100 0.002 0.000 0.775 92 G HN 0.093 nan 8.290 nan 0.000 0.543 93 M N 0.230 119.836 119.600 0.010 0.000 2.229 93 M HA 0.010 4.490 4.480 -0.000 0.000 0.264 93 M C 2.641 179.030 176.300 0.150 0.000 1.063 93 M CA 0.382 55.688 55.300 0.009 0.000 1.114 93 M CB -1.361 31.294 32.600 0.091 0.000 1.387 93 M HN 0.394 nan 8.290 nan 0.000 0.420 94 C N 0.382 119.800 119.300 0.196 0.000 2.432 94 C HA -0.058 4.402 4.460 -0.000 0.000 0.277 94 C C 2.879 177.998 174.990 0.214 0.000 1.249 94 C CA 1.363 60.546 59.018 0.274 0.000 1.725 94 C CB -1.148 26.712 27.740 0.201 0.000 2.028 94 C HN 0.588 nan 8.230 nan 0.000 0.477 95 A N 0.125 123.010 122.820 0.110 0.000 2.019 95 A HA 0.139 4.459 4.320 -0.000 0.000 0.219 95 A C 2.399 180.000 177.584 0.028 0.000 1.164 95 A CA 1.937 54.014 52.037 0.067 0.000 0.644 95 A CB -0.928 18.091 19.000 0.031 0.000 0.805 95 A HN 0.850 nan 8.150 nan 0.000 0.449 96 A N -1.830 120.963 122.820 -0.045 0.000 2.019 96 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 96 A C 1.888 179.369 177.584 -0.171 0.000 1.164 96 A CA 1.172 53.091 52.037 -0.197 0.000 0.644 96 A CB -0.516 18.223 19.000 -0.436 0.000 0.805 96 A HN 0.781 nan 8.150 nan 0.000 0.449 97 W N -0.916 120.397 121.300 0.022 0.000 3.013 97 W HA 0.233 4.893 4.660 0.000 0.000 0.280 97 W C 0.699 177.225 176.519 0.011 0.000 1.249 97 W CA 0.612 57.968 57.345 0.019 0.000 1.577 97 W CB -0.227 29.249 29.460 0.027 0.000 1.057 97 W HN 0.211 nan 8.180 nan 0.000 0.613 98 T N 0.518 115.205 114.554 0.221 0.000 2.885 98 T HA 0.338 4.688 4.350 -0.000 0.000 0.285 98 T C 0.946 175.693 174.700 0.078 0.000 1.019 98 T CA -0.415 61.762 62.100 0.128 0.000 1.010 98 T CB 1.559 70.490 68.868 0.106 0.000 1.022 98 T HN -0.251 nan 8.240 nan 0.000 0.466 99 R N 2.630 123.161 120.500 0.052 0.000 2.297 99 R HA 0.298 4.638 4.340 -0.000 0.000 0.197 99 R C 0.567 176.883 176.300 0.026 0.000 0.943 99 R CA 0.029 56.148 56.100 0.032 0.000 1.038 99 R CB -0.849 29.464 30.300 0.021 0.000 0.957 99 R HN 0.543 nan 8.270 nan 0.000 0.484 100 L N 3.293 124.536 121.223 0.033 0.000 2.464 100 L HA 0.181 4.521 4.340 -0.000 0.000 0.264 100 L C -1.709 175.183 176.870 0.036 0.000 1.199 100 L CA -1.729 53.130 54.840 0.032 0.000 0.818 100 L CB 0.039 42.120 42.059 0.038 0.000 1.102 100 L HN -0.135 nan 8.230 nan 0.000 0.473 101 P HA 0.123 nan 4.420 nan 0.000 0.276 101 P C -0.997 176.329 177.300 0.043 0.000 1.235 101 P CA -0.136 62.983 63.100 0.031 0.000 0.772 101 P CB 1.280 32.996 31.700 0.027 0.000 0.871 102 V N 4.973 124.912 119.914 0.041 0.000 2.448 102 V HA 0.337 4.457 4.120 -0.000 0.000 0.295 102 V C 0.434 176.549 176.094 0.035 0.000 1.025 102 V CA -0.686 61.644 62.300 0.050 0.000 0.859 102 V CB 1.552 33.410 31.823 0.059 0.000 0.988 102 V HN 0.383 nan 8.190 nan 0.000 0.431 103 L N 4.230 125.474 121.223 0.034 0.000 2.307 103 L HA 0.800 5.140 4.340 -0.000 0.000 0.284 103 L C 0.635 177.517 176.870 0.021 0.000 1.023 103 L CA -0.373 54.480 54.840 0.021 0.000 0.810 103 L CB 1.714 43.781 42.059 0.013 0.000 1.231 103 L HN 0.748 nan 8.230 nan 0.000 0.423 104 G N 2.177 110.985 108.800 0.014 0.000 2.415 104 G HA2 0.582 4.542 3.960 -0.000 0.000 0.327 104 G HA3 0.582 4.542 3.960 -0.000 0.000 0.327 104 G C -0.994 173.910 174.900 0.006 0.000 1.182 104 G CA -0.353 44.754 45.100 0.013 0.000 0.924 104 G HN 0.290 nan 8.290 nan 0.000 0.470 105 V N 3.995 123.913 119.914 0.007 0.000 2.334 105 V HA 0.315 4.435 4.120 -0.000 0.000 0.281 105 V C -2.196 173.900 176.094 0.004 0.000 1.016 105 V CA -1.667 60.635 62.300 0.002 0.000 0.832 105 V CB 1.991 33.815 31.823 0.002 0.000 0.999 105 V HN 0.566 nan 8.190 nan 0.000 0.439 106 P HA 0.213 nan 4.420 nan 0.000 0.282 106 P C -0.452 176.850 177.300 0.004 0.000 1.274 106 P CA -0.055 63.047 63.100 0.004 0.000 0.770 106 P CB 0.857 32.558 31.700 0.002 0.000 0.867 107 V N 4.023 123.942 119.914 0.009 0.000 2.461 107 V HA 0.100 4.220 4.120 -0.000 0.000 0.275 107 V C 0.909 177.010 176.094 0.011 0.000 1.047 107 V CA -0.481 61.826 62.300 0.011 0.000 0.955 107 V CB 0.624 32.458 31.823 0.019 0.000 0.988 107 V HN 0.554 nan 8.190 nan 0.000 0.471 108 E N 3.154 123.359 120.200 0.008 0.000 2.465 108 E HA 0.100 4.450 4.350 -0.000 0.000 0.260 108 E C 0.164 176.771 176.600 0.013 0.000 0.980 108 E CA -0.125 56.280 56.400 0.007 0.000 0.927 108 E CB 0.567 30.269 29.700 0.003 0.000 0.934 108 E HN 0.872 nan 8.360 nan 0.000 0.459 109 S N 3.708 119.415 115.700 0.013 0.000 2.651 109 S HA 0.285 4.755 4.470 -0.000 0.000 0.291 109 S C 0.897 175.505 174.600 0.014 0.000 1.141 109 S CA -0.912 57.297 58.200 0.016 0.000 1.027 109 S CB 2.069 65.279 63.200 0.018 0.000 1.043 109 S HN 0.739 nan 8.310 nan 0.000 0.530 110 R N 0.775 121.284 120.500 0.015 0.000 2.088 110 R HA -0.125 4.215 4.340 -0.000 0.000 0.232 110 R C 2.177 178.484 176.300 0.011 0.000 1.136 110 R CA 1.815 57.922 56.100 0.013 0.000 0.926 110 R CB -1.081 29.228 30.300 0.014 0.000 0.837 110 R HN 0.838 nan 8.270 nan 0.000 0.429 111 A N 0.900 123.727 122.820 0.011 0.000 1.840 111 A HA 0.001 4.321 4.320 -0.000 0.000 0.214 111 A C 2.065 179.654 177.584 0.008 0.000 1.198 111 A CA 0.976 53.019 52.037 0.009 0.000 0.608 111 A CB -0.380 18.626 19.000 0.009 0.000 0.839 111 A HN 0.375 nan 8.150 nan 0.000 0.443 112 L N -0.718 120.511 121.223 0.009 0.000 2.612 112 L HA 0.054 4.394 4.340 -0.000 0.000 0.230 112 L C 0.002 176.876 176.870 0.007 0.000 1.140 112 L CA -0.066 54.779 54.840 0.008 0.000 0.896 112 L CB -0.150 41.914 42.059 0.009 0.000 1.065 112 L HN 0.263 nan 8.230 nan 0.000 0.447 113 K N 0.480 120.884 120.400 0.007 0.000 3.016 113 K HA -0.253 4.067 4.320 -0.000 0.000 0.262 113 K C 1.084 177.686 176.600 0.004 0.000 1.043 113 K CA 0.773 57.063 56.287 0.005 0.000 0.761 113 K CB -2.285 30.216 32.500 0.002 0.000 1.230 113 K HN 0.666 nan 8.250 nan 0.000 0.485 114 G N -0.655 108.149 108.800 0.007 0.000 2.199 114 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.254 114 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.254 114 G C 0.909 175.813 174.900 0.006 0.000 0.982 114 G CA 0.440 45.544 45.100 0.006 0.000 0.632 114 G HN 0.210 nan 8.290 nan 0.000 0.529 115 M N 1.434 121.038 119.600 0.006 0.000 2.175 115 M HA 0.010 4.490 4.480 -0.000 0.000 0.264 115 M C 2.343 178.648 176.300 0.008 0.000 1.063 115 M CA 2.330 57.633 55.300 0.006 0.000 1.119 115 M CB -0.915 31.688 32.600 0.005 0.000 1.377 115 M HN 0.554 nan 8.290 nan 0.000 0.415 116 D N -0.805 119.602 120.400 0.011 0.000 2.144 116 D HA -0.072 4.568 4.640 -0.000 0.000 0.200 116 D C 1.747 178.058 176.300 0.017 0.000 0.978 116 D CA 1.340 55.349 54.000 0.015 0.000 0.833 116 D CB -0.780 40.031 40.800 0.018 0.000 0.961 116 D HN 0.181 nan 8.370 nan 0.000 0.470 117 S N 0.357 116.066 115.700 0.016 0.000 2.356 117 S HA -0.092 4.378 4.470 -0.000 0.000 0.223 117 S C 1.797 176.403 174.600 0.011 0.000 1.032 117 S CA 0.786 58.995 58.200 0.015 0.000 1.005 117 S CB -0.459 62.749 63.200 0.013 0.000 0.867 117 S HN 0.247 nan 8.310 nan 0.000 0.449 118 L N 2.132 123.359 121.223 0.008 0.000 1.976 118 L HA -0.014 4.326 4.340 -0.000 0.000 0.209 118 L C 2.018 178.892 176.870 0.006 0.000 1.071 118 L CA 1.712 56.555 54.840 0.005 0.000 0.746 118 L CB -0.799 41.262 42.059 0.003 0.000 0.890 118 L HN 0.275 nan 8.230 nan 0.000 0.432 119 L N -0.977 120.250 121.223 0.007 0.000 2.083 119 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 119 L C 2.355 179.230 176.870 0.008 0.000 1.083 119 L CA 1.327 56.171 54.840 0.007 0.000 0.752 119 L CB -0.707 41.356 42.059 0.007 0.000 0.899 119 L HN 0.256 nan 8.230 nan 0.000 0.433 120 S N -0.402 115.306 115.700 0.012 0.000 2.507 120 S HA 0.016 4.486 4.470 -0.000 0.000 0.235 120 S C 1.786 176.393 174.600 0.012 0.000 0.988 120 S CA 0.885 59.095 58.200 0.016 0.000 0.944 120 S CB 0.001 63.217 63.200 0.026 0.000 0.762 120 S HN 0.331 nan 8.310 nan 0.000 0.526 121 I N -0.869 119.706 120.570 0.008 0.000 3.136 121 I HA 0.082 4.252 4.170 -0.000 0.000 0.262 121 I C 2.121 178.241 176.117 0.004 0.000 1.132 121 I CA 0.304 61.608 61.300 0.006 0.000 1.450 121 I CB -0.245 37.758 38.000 0.006 0.000 1.315 121 I HN 0.097 nan 8.210 nan 0.000 0.460 122 V N 1.026 120.942 119.914 0.003 0.000 2.515 122 V HA -0.154 3.966 4.120 -0.000 0.000 0.250 122 V C 1.591 177.685 176.094 0.000 0.000 1.058 122 V CA 1.515 63.817 62.300 0.002 0.000 1.064 122 V CB -0.348 31.476 31.823 0.002 0.000 0.675 122 V HN 0.392 nan 8.190 nan 0.000 0.461 123 Q N 0.551 120.352 119.800 0.001 0.000 2.292 123 Q HA 0.149 4.489 4.340 -0.000 0.000 0.235 123 Q C 0.133 176.131 176.000 -0.003 0.000 0.910 123 Q CA 0.092 55.895 55.803 -0.001 0.000 0.952 123 Q CB -0.311 28.427 28.738 0.000 0.000 1.089 123 Q HN 0.478 nan 8.270 nan 0.000 0.431 124 M N 2.443 122.040 119.600 -0.005 0.000 2.239 124 M HA 0.140 4.620 4.480 -0.000 0.000 0.348 124 M C -1.664 174.630 176.300 -0.011 0.000 1.239 124 M CA -1.549 53.745 55.300 -0.009 0.000 1.114 124 M CB -0.299 32.295 32.600 -0.009 0.000 1.641 124 M HN 0.023 nan 8.290 nan 0.000 0.453 125 P HA 0.184 nan 4.420 nan 0.000 0.274 125 P C 0.052 177.342 177.300 -0.016 0.000 1.237 125 P CA -0.382 62.709 63.100 -0.015 0.000 0.793 125 P CB 0.275 31.964 31.700 -0.019 0.000 0.977 126 G N -0.360 108.433 108.800 -0.013 0.000 2.265 126 G HA2 0.312 4.272 3.960 -0.000 0.000 0.240 126 G HA3 0.312 4.272 3.960 -0.000 0.000 0.240 126 G C 0.955 175.846 174.900 -0.016 0.000 1.270 126 G CA 0.342 45.435 45.100 -0.013 0.000 0.901 126 G HN 0.916 nan 8.290 nan 0.000 0.507 127 G N 0.030 108.821 108.800 -0.015 0.000 2.352 127 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.204 127 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.204 127 G C 0.069 174.956 174.900 -0.021 0.000 1.004 127 G CA 0.163 45.252 45.100 -0.018 0.000 0.648 127 G HN 1.586 nan 8.290 nan 0.000 0.491 128 V N 2.580 122.480 119.914 -0.022 0.000 2.443 128 V HA 0.472 4.592 4.120 -0.000 0.000 0.272 128 V C -2.379 173.707 176.094 -0.014 0.000 1.002 128 V CA -1.286 60.999 62.300 -0.024 0.000 0.840 128 V CB 1.670 33.468 31.823 -0.041 0.000 1.042 128 V HN 0.185 nan 8.190 nan 0.000 0.446 129 P HA 0.504 nan 4.420 nan 0.000 0.277 129 P C -0.891 176.412 177.300 0.005 0.000 1.240 129 P CA -0.358 62.741 63.100 -0.001 0.000 0.798 129 P CB 1.429 33.129 31.700 0.000 0.000 0.979 130 V N 1.711 121.628 119.914 0.005 0.000 2.577 130 V HA 0.427 4.547 4.120 -0.000 0.000 0.294 130 V C 0.378 176.476 176.094 0.008 0.000 1.052 130 V CA -0.690 61.616 62.300 0.010 0.000 0.891 130 V CB 1.756 33.584 31.823 0.010 0.000 1.017 130 V HN 0.753 nan 8.190 nan 0.000 0.436 131 G N 2.951 111.757 108.800 0.010 0.000 2.367 131 G HA2 0.445 4.405 3.960 -0.000 0.000 0.280 131 G HA3 0.445 4.405 3.960 -0.000 0.000 0.280 131 G C 0.099 175.003 174.900 0.005 0.000 1.175 131 G CA 0.091 45.195 45.100 0.007 0.000 1.001 131 G HN 0.574 nan 8.290 nan 0.000 0.437 132 T N 3.831 118.387 114.554 0.003 0.000 2.837 132 T HA 0.509 4.859 4.350 -0.000 0.000 0.285 132 T C 0.245 174.944 174.700 -0.001 0.000 0.984 132 T CA -0.576 61.525 62.100 0.002 0.000 1.049 132 T CB 1.576 70.445 68.868 0.002 0.000 0.947 132 T HN 0.102 nan 8.240 nan 0.000 0.472 133 L N 1.409 122.630 121.223 -0.004 0.000 2.347 133 L HA 0.747 5.087 4.340 -0.000 0.000 0.268 133 L C 0.950 177.815 176.870 -0.008 0.000 1.019 133 L CA -1.132 53.704 54.840 -0.007 0.000 0.806 133 L CB 0.506 42.558 42.059 -0.012 0.000 1.339 133 L HN 0.770 nan 8.230 nan 0.000 0.463 134 A N 0.342 123.155 122.820 -0.012 0.000 2.448 134 A HA 0.277 4.597 4.320 -0.000 0.000 0.239 134 A C 0.260 177.835 177.584 -0.016 0.000 1.080 134 A CA -0.186 51.843 52.037 -0.014 0.000 0.779 134 A CB -0.313 18.677 19.000 -0.017 0.000 1.026 134 A HN 0.543 nan 8.150 nan 0.000 0.499 135 I N 1.674 122.236 120.570 -0.014 0.000 2.683 135 I HA 0.368 4.538 4.170 -0.000 0.000 0.286 135 I C 1.287 177.391 176.117 -0.022 0.000 1.175 135 I CA 1.709 63.001 61.300 -0.013 0.000 1.429 135 I CB -0.360 37.635 38.000 -0.009 0.000 1.371 135 I HN 1.176 nan 8.210 nan 0.000 0.569 136 G N 4.154 112.942 108.800 -0.020 0.000 2.615 136 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.218 136 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.218 136 G C 0.680 175.547 174.900 -0.053 0.000 1.339 136 G CA 0.020 45.101 45.100 -0.031 0.000 0.884 136 G HN 0.906 nan 8.290 nan 0.000 0.559 137 A N -0.931 121.829 122.820 -0.099 0.000 1.917 137 A HA 0.015 4.335 4.320 -0.000 0.000 0.219 137 A C 2.825 180.279 177.584 -0.216 0.000 1.182 137 A CA 3.428 55.326 52.037 -0.233 0.000 0.633 137 A CB -0.958 17.736 19.000 -0.511 0.000 0.819 137 A HN 1.631 nan 8.150 nan 0.000 0.448 138 S N -0.680 114.930 115.700 -0.151 0.000 2.368 138 S HA -0.070 4.400 4.470 -0.000 0.000 0.225 138 S C 2.053 176.616 174.600 -0.062 0.000 1.030 138 S CA 1.169 59.311 58.200 -0.098 0.000 0.999 138 S CB -0.646 62.515 63.200 -0.064 0.000 0.844 138 S HN 0.808 nan 8.310 nan 0.000 0.459 139 G N 1.146 109.916 108.800 -0.051 0.000 2.402 139 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.216 139 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.216 139 G C 1.549 176.430 174.900 -0.031 0.000 1.162 139 G CA 0.870 45.950 45.100 -0.032 0.000 0.777 139 G HN 0.569 nan 8.290 nan 0.000 0.539 140 A N 0.730 123.531 122.820 -0.031 0.000 1.902 140 A HA -0.002 4.318 4.320 -0.000 0.000 0.217 140 A C 2.207 179.775 177.584 -0.027 0.000 1.181 140 A CA 2.114 54.140 52.037 -0.018 0.000 0.623 140 A CB -0.428 18.578 19.000 0.011 0.000 0.818 140 A HN 0.397 nan 8.150 nan 0.000 0.443 141 K N -0.504 119.878 120.400 -0.030 0.000 2.026 141 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 141 K C 1.600 178.158 176.600 -0.070 0.000 1.048 141 K CA 1.636 57.899 56.287 -0.040 0.000 0.929 141 K CB -0.208 32.276 32.500 -0.027 0.000 0.713 141 K HN 0.389 nan 8.250 nan 0.000 0.439 142 N N 0.648 119.317 118.700 -0.051 0.000 2.309 142 N HA -0.096 4.644 4.740 -0.000 0.000 0.182 142 N C 1.505 176.980 175.510 -0.058 0.000 1.018 142 N CA 1.115 54.135 53.050 -0.052 0.000 0.876 142 N CB -0.239 38.232 38.487 -0.026 0.000 0.972 142 N HN 0.308 nan 8.380 nan 0.000 0.434 143 A N 0.809 123.599 122.820 -0.049 0.000 1.902 143 A HA 0.042 4.362 4.320 -0.000 0.000 0.217 143 A C 2.326 179.871 177.584 -0.065 0.000 1.181 143 A CA 1.771 53.783 52.037 -0.042 0.000 0.623 143 A CB -0.721 18.263 19.000 -0.027 0.000 0.818 143 A HN 0.291 nan 8.150 nan 0.000 0.443 144 A N -0.425 122.339 122.820 -0.094 0.000 1.930 144 A HA 0.023 4.343 4.320 -0.000 0.000 0.217 144 A C 2.159 179.641 177.584 -0.169 0.000 1.175 144 A CA 1.364 53.319 52.037 -0.137 0.000 0.627 144 A CB -0.523 18.378 19.000 -0.166 0.000 0.815 144 A HN 0.458 nan 8.150 nan 0.000 0.443 145 L N -1.075 120.034 121.223 -0.190 0.000 2.093 145 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 145 L C 2.520 179.309 176.870 -0.134 0.000 1.085 145 L CA 0.942 55.643 54.840 -0.232 0.000 0.755 145 L CB -0.372 41.540 42.059 -0.245 0.000 0.904 145 L HN 0.459 nan 8.230 nan 0.000 0.435 146 L N 0.074 121.246 121.223 -0.085 0.000 2.056 146 L HA -0.104 4.236 4.340 -0.000 0.000 0.207 146 L C 2.609 179.458 176.870 -0.035 0.000 1.078 146 L CA 1.994 56.807 54.840 -0.044 0.000 0.749 146 L CB -0.794 41.249 42.059 -0.026 0.000 0.901 146 L HN 0.132 nan 8.230 nan 0.000 0.433 147 A N -0.416 122.377 122.820 -0.046 0.000 1.902 147 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 147 A C 2.456 180.018 177.584 -0.038 0.000 1.181 147 A CA 1.889 53.909 52.037 -0.028 0.000 0.623 147 A CB -1.151 17.825 19.000 -0.040 0.000 0.818 147 A HN 0.572 nan 8.150 nan 0.000 0.443 148 A N 0.352 123.122 122.820 -0.083 0.000 1.902 148 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 148 A C 2.497 180.047 177.584 -0.056 0.000 1.181 148 A CA 2.329 54.309 52.037 -0.096 0.000 0.623 148 A CB -1.004 17.899 19.000 -0.161 0.000 0.818 148 A HN 1.033 nan 8.150 nan 0.000 0.443 149 S N -0.180 115.496 115.700 -0.041 0.000 2.423 149 S HA -0.067 4.403 4.470 -0.000 0.000 0.231 149 S C 1.817 176.441 174.600 0.039 0.000 1.014 149 S CA 1.301 59.498 58.200 -0.004 0.000 0.965 149 S CB -0.648 62.551 63.200 -0.002 0.000 0.785 149 S HN 0.488 nan 8.310 nan 0.000 0.495 150 I N 1.173 121.775 120.570 0.053 0.000 2.233 150 I HA -0.074 4.096 4.170 -0.000 0.000 0.243 150 I C 2.332 178.607 176.117 0.264 0.000 1.093 150 I CA 1.063 62.439 61.300 0.127 0.000 1.380 150 I CB -0.322 37.740 38.000 0.105 0.000 1.067 150 I HN 0.265 nan 8.210 nan 0.000 0.413 151 L N 0.592 121.883 121.223 0.113 0.000 2.141 151 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 151 L C 2.751 179.479 176.870 -0.238 0.000 1.094 151 L CA 1.013 55.764 54.840 -0.149 0.000 0.763 151 L CB -0.710 41.229 42.059 -0.200 0.000 0.908 151 L HN 0.220 nan 8.230 nan 0.000 0.437 152 A N 0.155 122.944 122.820 -0.052 0.000 2.070 152 A HA -0.130 4.190 4.320 -0.000 0.000 0.220 152 A C 2.229 179.849 177.584 0.059 0.000 1.159 152 A CA 1.119 53.140 52.037 -0.026 0.000 0.656 152 A CB -0.608 18.390 19.000 -0.003 0.000 0.800 152 A HN 0.397 nan 8.150 nan 0.000 0.453 153 L N -1.630 119.709 121.223 0.194 0.000 2.265 153 L HA -0.158 4.182 4.340 -0.000 0.000 0.215 153 L C 1.597 178.677 176.870 0.349 0.000 1.117 153 L CA 1.340 56.334 54.840 0.256 0.000 0.782 153 L CB -0.426 41.777 42.059 0.240 0.000 0.914 153 L HN 0.853 nan 8.230 nan 0.000 0.441 154 Y N -4.162 116.139 120.300 0.002 0.000 2.738 154 Y HA 0.426 4.976 4.550 0.000 0.000 0.249 154 Y C 0.199 176.101 175.900 0.004 0.000 1.153 154 Y CA -0.941 57.161 58.100 0.003 0.000 1.165 154 Y CB 0.043 38.505 38.460 0.002 0.000 1.235 154 Y HN -0.060 nan 8.280 nan 0.000 0.559 155 N N 2.204 120.846 118.700 -0.098 0.000 2.640 155 N HA 0.295 5.035 4.740 -0.000 0.000 0.262 155 N C -2.617 172.861 175.510 -0.053 0.000 1.174 155 N CA -2.159 50.815 53.050 -0.126 0.000 0.791 155 N CB 1.900 40.245 38.487 -0.238 0.000 1.279 155 N HN -0.055 nan 8.380 nan 0.000 0.535 156 P HA -0.114 nan 4.420 nan 0.000 0.216 156 P C 1.076 178.372 177.300 -0.006 0.000 1.153 156 P CA 1.546 64.645 63.100 -0.001 0.000 0.858 156 P CB 0.378 32.083 31.700 0.007 0.000 0.789 157 A N -0.709 122.102 122.820 -0.015 0.000 1.877 157 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 157 A C 2.144 179.720 177.584 -0.013 0.000 1.186 157 A CA 1.682 53.713 52.037 -0.011 0.000 0.620 157 A CB -1.666 17.325 19.000 -0.014 0.000 0.822 157 A HN 0.185 nan 8.150 nan 0.000 0.443 158 L N -0.295 120.908 121.223 -0.034 0.000 2.093 158 L HA 0.016 4.356 4.340 -0.000 0.000 0.208 158 L C 2.608 179.465 176.870 -0.022 0.000 1.085 158 L CA 2.110 56.926 54.840 -0.039 0.000 0.755 158 L CB -0.892 41.119 42.059 -0.079 0.000 0.904 158 L HN 0.334 nan 8.230 nan 0.000 0.435 159 A N -0.243 122.567 122.820 -0.016 0.000 1.908 159 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 159 A C 2.466 180.063 177.584 0.021 0.000 1.181 159 A CA 2.010 54.050 52.037 0.005 0.000 0.627 159 A CB -1.198 17.809 19.000 0.012 0.000 0.818 159 A HN 0.597 nan 8.150 nan 0.000 0.445 160 A N -0.369 122.463 122.820 0.019 0.000 1.898 160 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 160 A C 2.252 179.863 177.584 0.045 0.000 1.181 160 A CA 1.412 53.467 52.037 0.030 0.000 0.620 160 A CB -0.455 18.558 19.000 0.023 0.000 0.819 160 A HN 0.545 nan 8.150 nan 0.000 0.442 161 R N -1.179 119.345 120.500 0.041 0.000 2.096 161 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 161 R C 2.091 178.455 176.300 0.106 0.000 1.127 161 R CA 1.412 57.551 56.100 0.065 0.000 0.968 161 R CB -0.564 29.761 30.300 0.041 0.000 0.861 161 R HN 0.492 nan 8.270 nan 0.000 0.440 162 L N 1.479 122.743 121.223 0.069 0.000 2.056 162 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 162 L C 2.241 179.206 176.870 0.158 0.000 1.078 162 L CA 1.894 56.787 54.840 0.090 0.000 0.749 162 L CB -0.465 41.604 42.059 0.015 0.000 0.901 162 L HN 0.026 nan 8.230 nan 0.000 0.433 163 E N -0.744 119.519 120.200 0.105 0.000 2.077 163 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 163 E C 1.974 178.638 176.600 0.106 0.000 0.989 163 E CA 2.204 58.660 56.400 0.095 0.000 0.800 163 E CB -0.563 29.172 29.700 0.060 0.000 0.746 163 E HN 0.507 nan 8.360 nan 0.000 0.452 164 T N -0.448 114.171 114.554 0.107 0.000 2.821 164 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 164 T C 1.221 175.987 174.700 0.110 0.000 1.046 164 T CA 1.255 63.407 62.100 0.087 0.000 1.139 164 T CB -0.578 68.337 68.868 0.078 0.000 0.871 164 T HN 0.420 nan 8.240 nan 0.000 0.454 165 W N 2.184 123.483 121.300 -0.001 0.000 2.379 165 W HA -0.081 4.579 4.660 -0.000 0.000 0.307 165 W C 2.354 178.872 176.519 -0.002 0.000 1.200 165 W CA 0.749 58.093 57.345 -0.002 0.000 1.297 165 W CB 0.039 29.498 29.460 -0.003 0.000 1.140 165 W HN -0.080 nan 8.180 nan 0.000 0.507 166 R N 0.277 120.986 120.500 0.348 0.000 2.081 166 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 166 R C 2.231 178.535 176.300 0.008 0.000 1.131 166 R CA 1.613 57.837 56.100 0.207 0.000 0.960 166 R CB -1.680 28.745 30.300 0.208 0.000 0.856 166 R HN 0.327 nan 8.270 nan 0.000 0.436 167 A N 1.215 124.042 122.820 0.013 0.000 1.908 167 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 167 A C 2.214 179.748 177.584 -0.083 0.000 1.181 167 A CA 1.232 53.255 52.037 -0.023 0.000 0.627 167 A CB -0.551 18.448 19.000 -0.003 0.000 0.818 167 A HN 0.217 nan 8.150 nan 0.000 0.445 168 L N -0.192 120.949 121.223 -0.136 0.000 2.056 168 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 168 L C 2.574 179.287 176.870 -0.262 0.000 1.078 168 L CA 2.590 57.313 54.840 -0.195 0.000 0.749 168 L CB -0.702 41.210 42.059 -0.245 0.000 0.901 168 L HN 0.633 nan 8.230 nan 0.000 0.433 169 Q N -1.354 118.216 119.800 -0.384 0.000 2.061 169 Q HA -0.226 4.114 4.340 -0.000 0.000 0.204 169 Q C 1.891 177.776 176.000 -0.190 0.000 0.984 169 Q CA 2.537 58.113 55.803 -0.379 0.000 0.846 169 Q CB -0.160 28.295 28.738 -0.473 0.000 0.902 169 Q HN 0.536 nan 8.270 nan 0.000 0.421 170 T N 0.424 114.901 114.554 -0.128 0.000 2.746 170 T HA -0.080 4.270 4.350 -0.000 0.000 0.267 170 T C 1.718 176.376 174.700 -0.070 0.000 1.039 170 T CA 1.250 63.306 62.100 -0.074 0.000 1.142 170 T CB -0.332 68.510 68.868 -0.043 0.000 0.866 170 T HN 0.478 nan 8.240 nan 0.000 0.444 171 A N 0.982 123.755 122.820 -0.078 0.000 2.066 171 A HA 0.028 4.348 4.320 -0.000 0.000 0.218 171 A C 2.391 179.932 177.584 -0.070 0.000 1.157 171 A CA 1.218 53.217 52.037 -0.065 0.000 0.670 171 A CB -0.401 18.563 19.000 -0.061 0.000 0.804 171 A HN 0.421 nan 8.150 nan 0.000 0.453 172 S N -0.508 115.134 115.700 -0.095 0.000 2.562 172 S HA 0.116 4.586 4.470 -0.000 0.000 0.221 172 S C 0.522 175.078 174.600 -0.072 0.000 0.975 172 S CA -0.087 58.058 58.200 -0.091 0.000 0.918 172 S CB -0.110 63.015 63.200 -0.125 0.000 0.772 172 S HN 0.246 nan 8.310 nan 0.000 0.531 173 V N 5.427 125.302 119.914 -0.065 0.000 2.521 173 V HA 0.155 4.275 4.120 -0.000 0.000 0.286 173 V C -1.513 174.558 176.094 -0.038 0.000 1.034 173 V CA -1.660 60.610 62.300 -0.049 0.000 1.045 173 V CB 0.028 31.825 31.823 -0.043 0.000 0.974 173 V HN 0.287 nan 8.190 nan 0.000 0.480 174 P HA 0.203 nan 4.420 nan 0.000 0.272 174 P C 0.207 177.494 177.300 -0.022 0.000 1.230 174 P CA -0.409 62.675 63.100 -0.026 0.000 0.788 174 P CB 0.973 32.659 31.700 -0.023 0.000 0.949 175 N N -0.622 118.067 118.700 -0.019 0.000 2.415 175 N HA -0.001 4.739 4.740 -0.000 0.000 0.176 175 N C 0.479 175.981 175.510 -0.013 0.000 1.042 175 N CA 0.576 53.616 53.050 -0.015 0.000 0.902 175 N CB 0.194 38.672 38.487 -0.014 0.000 0.986 175 N HN 0.573 nan 8.380 nan 0.000 0.447 176 S N 0.253 115.945 115.700 -0.013 0.000 2.556 176 S HA 0.589 5.059 4.470 -0.000 0.000 0.271 176 S C -2.938 171.655 174.600 -0.012 0.000 1.135 176 S CA -1.112 57.081 58.200 -0.011 0.000 0.858 176 S CB 2.402 65.596 63.200 -0.010 0.000 1.114 176 S HN -0.097 nan 8.310 nan 0.000 0.468 177 P HA 0.449 nan 4.420 nan 0.000 0.276 177 P C -0.771 176.523 177.300 -0.009 0.000 1.244 177 P CA -0.648 62.446 63.100 -0.010 0.000 0.801 177 P CB 0.513 32.207 31.700 -0.009 0.000 1.006 178 I N 1.937 122.501 120.570 -0.009 0.000 2.278 178 I HA -0.013 4.157 4.170 -0.000 0.000 0.300 178 I C 1.537 177.650 176.117 -0.007 0.000 1.174 178 I CA -0.061 61.235 61.300 -0.008 0.000 1.347 178 I CB -0.132 37.863 38.000 -0.008 0.000 1.473 178 I HN 0.427 nan 8.210 nan 0.000 0.595 179 T N 1.876 116.426 114.554 -0.006 0.000 3.570 179 T HA -0.018 4.332 4.350 -0.000 0.000 0.258 179 T C 0.586 175.283 174.700 -0.005 0.000 1.178 179 T CA -0.015 62.081 62.100 -0.006 0.000 1.002 179 T CB -0.485 68.380 68.868 -0.005 0.000 0.993 179 T HN 0.785 nan 8.240 nan 0.000 0.567 180 E N 0.000 120.197 120.200 -0.005 0.000 2.725 180 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 180 E CA 0.000 56.397 56.400 -0.004 0.000 0.976 180 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 180 E HN 0.000 nan 8.360 nan 0.000 0.440