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 1yav_1_B DATA FIRST_RESID 13 DATA SEQUENCE EATVGQFMIE ADKVAHVQVG NNLEHALLVL TKTGYTAIPV LDPSYRLHGL DATA SEQUENCE IGTNMIMNSI FGLERIEFEK LDQITVEEVM LTDIPRLHIN DPIMKGFGMV DATA SEQUENCE INNGFVCVEN DEQVFEGIFT RRVVLKELNK HIRSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.580 176.600 -0.033 0.000 1.382 13 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 13 E CB 0.000 29.703 29.700 0.006 0.000 0.812 14 A N 1.777 124.556 122.820 -0.068 0.000 2.280 14 A HA 0.590 4.911 4.320 0.000 0.000 0.268 14 A C 0.486 177.980 177.584 -0.150 0.000 1.111 14 A CA 0.383 52.356 52.037 -0.106 0.000 0.814 14 A CB 0.275 19.149 19.000 -0.210 0.000 1.093 14 A HN 0.113 nan 8.150 nan 0.000 0.498 15 T N -2.556 111.917 114.554 -0.135 0.000 2.912 15 T HA 0.465 4.815 4.350 0.000 0.000 0.288 15 T C 0.866 175.485 174.700 -0.135 0.000 1.030 15 T CA -0.216 61.816 62.100 -0.114 0.000 1.020 15 T CB 1.157 70.007 68.868 -0.030 0.000 1.056 15 T HN 0.419 nan 8.240 nan 0.000 0.480 16 V N 2.484 122.292 119.914 -0.176 0.000 2.282 16 V HA -0.108 4.012 4.120 0.000 0.000 0.249 16 V C 2.944 179.091 176.094 0.088 0.000 1.057 16 V CA 2.624 64.808 62.300 -0.194 0.000 1.032 16 V CB -1.534 30.060 31.823 -0.383 0.000 0.645 16 V HN 1.145 nan 8.190 nan 0.000 0.447 17 G N -0.717 108.107 108.800 0.040 0.000 2.547 17 G HA2 -0.351 3.609 3.960 0.000 0.000 0.221 17 G HA3 -0.351 3.609 3.960 0.000 0.000 0.221 17 G C 1.463 176.452 174.900 0.147 0.000 1.140 17 G CA 1.283 46.424 45.100 0.069 0.000 0.760 17 G HN 0.614 nan 8.290 nan 0.000 0.583 18 Q N -1.048 118.888 119.800 0.226 0.000 2.245 18 Q HA 0.102 4.443 4.340 0.000 0.000 0.201 18 Q C 1.978 178.201 176.000 0.372 0.000 0.955 18 Q CA 0.577 56.548 55.803 0.279 0.000 0.870 18 Q CB -0.019 28.912 28.738 0.320 0.000 0.945 18 Q HN 0.527 nan 8.270 nan 0.000 0.461 19 F N 0.720 120.754 119.950 0.140 0.000 2.743 19 F HA 0.143 4.670 4.527 0.000 0.000 0.297 19 F C 1.130 176.998 175.800 0.114 0.000 1.131 19 F CA -0.183 57.901 58.000 0.140 0.000 1.426 19 F CB -0.203 38.946 39.000 0.248 0.000 1.116 19 F HN 0.083 nan 8.300 nan 0.000 0.583 20 M N 0.053 119.859 119.600 0.344 0.000 2.198 20 M HA 0.326 4.806 4.480 0.000 0.000 0.315 20 M C -0.332 176.017 176.300 0.083 0.000 1.134 20 M CA 0.185 55.619 55.300 0.223 0.000 1.171 20 M CB 0.695 33.416 32.600 0.203 0.000 1.413 20 M HN -0.131 nan 8.290 nan 0.000 0.467 21 I N 2.925 123.519 120.570 0.040 0.000 2.325 21 I HA 0.139 4.309 4.170 0.000 0.000 0.291 21 I C 0.687 176.798 176.117 -0.010 0.000 1.019 21 I CA -0.736 60.568 61.300 0.006 0.000 1.302 21 I CB 0.805 38.801 38.000 -0.005 0.000 1.401 21 I HN 0.787 nan 8.210 nan 0.000 0.485 22 E N 6.686 126.876 120.200 -0.016 0.000 2.437 22 E HA -0.043 4.308 4.350 0.000 0.000 0.263 22 E C 0.804 177.379 176.600 -0.041 0.000 1.030 22 E CA 0.050 56.422 56.400 -0.046 0.000 0.934 22 E CB 0.929 30.613 29.700 -0.026 0.000 0.943 22 E HN 0.719 nan 8.360 nan 0.000 0.444 23 A N 3.786 126.533 122.820 -0.121 0.000 1.986 23 A HA -0.272 4.048 4.320 0.000 0.000 0.220 23 A C 1.594 179.301 177.584 0.204 0.000 1.171 23 A CA 2.113 54.132 52.037 -0.031 0.000 0.640 23 A CB -0.648 18.291 19.000 -0.102 0.000 0.811 23 A HN 0.749 nan 8.150 nan 0.000 0.451 24 D N -0.484 119.990 120.400 0.122 0.000 2.149 24 D HA -0.113 4.527 4.640 0.000 0.000 0.198 24 D C 1.514 177.887 176.300 0.122 0.000 0.990 24 D CA 1.386 55.464 54.000 0.131 0.000 0.839 24 D CB -0.056 40.780 40.800 0.060 0.000 0.948 24 D HN 0.506 nan 8.370 nan 0.000 0.460 25 K N -0.023 120.435 120.400 0.097 0.000 2.410 25 K HA 0.182 4.503 4.320 0.000 0.000 0.200 25 K C -0.694 175.978 176.600 0.121 0.000 1.023 25 K CA -0.033 56.305 56.287 0.085 0.000 1.149 25 K CB 1.281 33.813 32.500 0.054 0.000 0.859 25 K HN -0.009 nan 8.250 nan 0.000 0.514 26 V N 1.550 121.569 119.914 0.175 0.000 2.448 26 V HA 0.382 4.502 4.120 0.000 0.000 0.295 26 V C 0.025 176.204 176.094 0.142 0.000 1.025 26 V CA -1.228 61.203 62.300 0.219 0.000 0.859 26 V CB 1.394 33.414 31.823 0.329 0.000 0.988 26 V HN 0.206 nan 8.190 nan 0.000 0.431 27 A N 4.281 127.019 122.820 -0.137 0.000 2.407 27 A HA 0.693 5.014 4.320 0.000 0.000 0.248 27 A C -0.165 177.292 177.584 -0.212 0.000 1.082 27 A CA 0.265 52.111 52.037 -0.318 0.000 0.785 27 A CB 0.026 18.621 19.000 -0.675 0.000 1.020 27 A HN 1.425 nan 8.150 nan 0.000 0.489 28 H N -2.157 116.792 119.070 -0.203 0.000 2.981 28 H HA 0.686 5.242 4.556 -0.001 0.000 0.327 28 H C -0.862 174.381 175.328 -0.142 0.000 1.342 28 H CA -0.439 55.484 56.048 -0.208 0.000 1.123 28 H CB 0.766 30.350 29.762 -0.296 0.000 1.851 28 H HN 1.028 nan 8.280 nan 0.000 0.531 29 V N -1.347 118.592 119.914 0.041 0.000 3.155 29 V HA 0.632 4.752 4.120 0.000 0.000 0.313 29 V C -0.626 175.557 176.094 0.149 0.000 1.162 29 V CA -1.123 61.210 62.300 0.055 0.000 1.048 29 V CB 1.800 33.633 31.823 0.017 0.000 1.092 29 V HN 0.940 nan 8.190 nan 0.000 0.447 30 Q N -0.161 119.701 119.800 0.103 0.000 2.248 30 Q HA 0.511 4.851 4.340 0.000 0.000 0.263 30 Q C 1.071 177.074 176.000 0.005 0.000 1.007 30 Q CA -0.309 55.524 55.803 0.051 0.000 0.877 30 Q CB 2.207 30.974 28.738 0.047 0.000 1.315 30 Q HN 0.896 nan 8.270 nan 0.000 0.454 31 V N -1.455 118.430 119.914 -0.048 0.000 2.568 31 V HA -0.112 4.008 4.120 0.000 0.000 0.253 31 V C 1.354 177.418 176.094 -0.050 0.000 1.072 31 V CA 2.161 64.414 62.300 -0.079 0.000 1.084 31 V CB -0.987 30.716 31.823 -0.200 0.000 0.676 31 V HN 0.943 nan 8.190 nan 0.000 0.469 32 G N -0.093 108.684 108.800 -0.040 0.000 2.880 32 G HA2 0.074 4.034 3.960 0.000 0.000 0.209 32 G HA3 0.074 4.034 3.960 0.000 0.000 0.209 32 G C 0.519 175.414 174.900 -0.008 0.000 1.157 32 G CA -0.220 44.864 45.100 -0.026 0.000 0.779 32 G HN 0.626 nan 8.290 nan 0.000 0.539 33 N N 0.711 119.419 118.700 0.013 0.000 2.444 33 N HA 0.259 4.999 4.740 0.000 0.000 0.255 33 N C -0.020 175.517 175.510 0.046 0.000 1.255 33 N CA -0.279 52.793 53.050 0.037 0.000 0.933 33 N CB 0.506 39.070 38.487 0.128 0.000 1.143 33 N HN 0.401 nan 8.380 nan 0.000 0.453 34 N N 0.138 118.873 118.700 0.058 0.000 2.458 34 N HA 0.152 4.892 4.740 0.000 0.000 0.271 34 N C 0.536 176.092 175.510 0.076 0.000 1.210 34 N CA -0.591 52.492 53.050 0.055 0.000 0.978 34 N CB 0.663 39.177 38.487 0.044 0.000 1.206 34 N HN 0.399 nan 8.380 nan 0.000 0.536 35 L N -0.944 120.314 121.223 0.058 0.000 2.191 35 L HA -0.117 4.223 4.340 0.000 0.000 0.212 35 L C 2.332 179.242 176.870 0.066 0.000 1.103 35 L CA 1.375 56.249 54.840 0.057 0.000 0.769 35 L CB -0.494 41.595 42.059 0.051 0.000 0.908 35 L HN 0.790 nan 8.230 nan 0.000 0.438 36 E N -0.133 120.114 120.200 0.080 0.000 2.051 36 E HA -0.303 4.048 4.350 0.000 0.000 0.192 36 E C 2.148 178.794 176.600 0.076 0.000 0.991 36 E CA 1.445 57.893 56.400 0.080 0.000 0.799 36 E CB -0.006 29.742 29.700 0.081 0.000 0.748 36 E HN 0.481 nan 8.360 nan 0.000 0.449 37 H N 0.053 119.126 119.070 0.005 0.000 2.353 37 H HA -0.010 4.545 4.556 -0.001 0.000 0.300 37 H C 1.750 177.068 175.328 -0.016 0.000 1.090 37 H CA 2.089 58.131 56.048 -0.010 0.000 1.327 37 H CB -0.339 29.413 29.762 -0.017 0.000 1.383 37 H HN 0.241 nan 8.280 nan 0.000 0.508 38 A N 0.509 123.291 122.820 -0.064 0.000 1.908 38 A HA -0.145 4.175 4.320 0.000 0.000 0.218 38 A C 2.406 179.924 177.584 -0.110 0.000 1.181 38 A CA 1.724 53.694 52.037 -0.113 0.000 0.627 38 A CB -0.991 18.003 19.000 -0.011 0.000 0.818 38 A HN 0.478 nan 8.150 nan 0.000 0.445 39 L N -0.986 120.209 121.223 -0.046 0.000 2.093 39 L HA -0.059 4.281 4.340 0.000 0.000 0.208 39 L C 2.208 179.045 176.870 -0.056 0.000 1.085 39 L CA 1.752 56.581 54.840 -0.019 0.000 0.755 39 L CB -0.543 41.538 42.059 0.036 0.000 0.904 39 L HN 0.372 nan 8.230 nan 0.000 0.435 40 L N -1.449 119.717 121.223 -0.094 0.000 2.046 40 L HA -0.132 4.208 4.340 0.000 0.000 0.208 40 L C 2.330 179.110 176.870 -0.150 0.000 1.077 40 L CA 1.720 56.498 54.840 -0.104 0.000 0.747 40 L CB -0.587 41.418 42.059 -0.089 0.000 0.896 40 L HN 0.092 nan 8.230 nan 0.000 0.432 41 V N -0.468 119.291 119.914 -0.260 0.000 2.295 41 V HA -0.296 3.824 4.120 0.000 0.000 0.246 41 V C 2.554 178.551 176.094 -0.161 0.000 1.049 41 V CA 1.989 64.135 62.300 -0.258 0.000 1.024 41 V CB -0.578 31.025 31.823 -0.367 0.000 0.648 41 V HN 0.416 nan 8.190 nan 0.000 0.447 42 L N 0.530 121.688 121.223 -0.109 0.000 2.012 42 L HA -0.211 4.129 4.340 0.000 0.000 0.210 42 L C 2.868 179.750 176.870 0.019 0.000 1.073 42 L CA 2.312 57.144 54.840 -0.014 0.000 0.748 42 L CB -1.024 41.048 42.059 0.022 0.000 0.891 42 L HN 0.623 nan 8.230 nan 0.000 0.431 43 T N -3.300 111.250 114.554 -0.007 0.000 2.777 43 T HA -0.150 4.201 4.350 0.000 0.000 0.266 43 T C 1.906 176.606 174.700 0.000 0.000 1.040 43 T CA 0.725 62.826 62.100 0.002 0.000 1.141 43 T CB -0.147 68.713 68.868 -0.014 0.000 0.868 43 T HN 0.067 nan 8.240 nan 0.000 0.444 44 K N 1.442 121.827 120.400 -0.024 0.000 2.228 44 K HA 0.050 4.370 4.320 0.000 0.000 0.202 44 K C 2.616 179.214 176.600 -0.003 0.000 1.051 44 K CA 1.536 57.811 56.287 -0.021 0.000 0.960 44 K CB -0.791 31.684 32.500 -0.041 0.000 0.743 44 K HN 0.767 nan 8.250 nan 0.000 0.458 45 T N -3.412 111.142 114.554 -0.000 0.000 3.057 45 T HA 0.176 4.526 4.350 0.000 0.000 0.254 45 T C 1.469 176.287 174.700 0.197 0.000 1.094 45 T CA 0.811 62.944 62.100 0.055 0.000 1.088 45 T CB 0.237 69.046 68.868 -0.099 0.000 0.934 45 T HN 0.274 nan 8.240 nan 0.000 0.497 46 G N 0.346 109.238 108.800 0.153 0.000 2.176 46 G HA2 -0.253 3.708 3.960 0.000 0.000 0.253 46 G HA3 -0.253 3.708 3.960 0.000 0.000 0.253 46 G C -0.101 174.919 174.900 0.200 0.000 0.979 46 G CA 0.018 45.204 45.100 0.143 0.000 0.641 46 G HN 0.574 nan 8.290 nan 0.000 0.530 47 Y N 1.240 121.553 120.300 0.021 0.000 2.480 47 Y HA 0.378 4.928 4.550 -0.001 0.000 0.338 47 Y C 2.168 178.109 175.900 0.067 0.000 1.220 47 Y CA 0.836 58.970 58.100 0.057 0.000 1.430 47 Y CB 1.100 39.591 38.460 0.051 0.000 1.311 47 Y HN 0.214 nan 8.280 nan 0.000 0.575 48 T N -1.369 113.317 114.554 0.219 0.000 3.001 48 T HA 0.654 5.005 4.350 0.000 0.000 0.251 48 T C 0.239 175.038 174.700 0.165 0.000 1.040 48 T CA 0.303 62.490 62.100 0.145 0.000 0.985 48 T CB 0.099 69.017 68.868 0.083 0.000 1.011 48 T HN 0.630 nan 8.240 nan 0.000 0.509 49 A N 1.506 124.496 122.820 0.283 0.000 2.547 49 A HA 0.756 5.076 4.320 0.000 0.000 0.297 49 A C -1.166 176.727 177.584 0.516 0.000 1.056 49 A CA -1.197 51.010 52.037 0.284 0.000 0.688 49 A CB 1.158 20.238 19.000 0.134 0.000 1.282 49 A HN 0.697 nan 8.150 nan 0.000 0.400 50 I N -0.968 119.811 120.570 0.350 0.000 2.769 50 I HA 0.699 4.869 4.170 0.000 0.000 0.298 50 I C -3.060 173.161 176.117 0.173 0.000 1.128 50 I CA -2.952 58.527 61.300 0.298 0.000 1.031 50 I CB 2.357 40.392 38.000 0.058 0.000 1.235 50 I HN 0.239 nan 8.210 nan 0.000 0.423 51 P HA 0.126 nan 4.420 nan 0.000 0.266 51 P C -0.823 176.392 177.300 -0.143 0.000 1.195 51 P CA -0.067 62.955 63.100 -0.130 0.000 0.768 51 P CB 0.800 32.151 31.700 -0.582 0.000 0.838 52 V N 4.623 124.458 119.914 -0.131 0.000 2.378 52 V HA 0.376 4.496 4.120 0.000 0.000 0.288 52 V C 0.220 176.248 176.094 -0.109 0.000 1.016 52 V CA -0.358 61.899 62.300 -0.071 0.000 0.840 52 V CB 0.920 32.741 31.823 -0.004 0.000 0.994 52 V HN 0.349 nan 8.190 nan 0.000 0.431 53 L N 3.582 124.717 121.223 -0.148 0.000 2.286 53 L HA 0.754 5.094 4.340 0.000 0.000 0.265 53 L C -0.396 176.456 176.870 -0.030 0.000 1.012 53 L CA -0.966 53.779 54.840 -0.158 0.000 0.818 53 L CB 2.005 43.745 42.059 -0.532 0.000 1.337 53 L HN 0.691 nan 8.230 nan 0.000 0.438 54 D N -1.043 119.400 120.400 0.071 0.000 2.440 54 D HA 0.350 4.990 4.640 0.000 0.000 0.258 54 D C -2.299 174.026 176.300 0.042 0.000 1.092 54 D CA -2.172 51.837 54.000 0.016 0.000 1.016 54 D CB 0.342 41.173 40.800 0.051 0.000 1.141 54 D HN 0.108 nan 8.370 nan 0.000 0.552 55 P HA -0.032 nan 4.420 nan 0.000 0.223 55 P C 0.484 177.855 177.300 0.118 0.000 1.144 55 P CA 1.022 64.169 63.100 0.078 0.000 0.783 55 P CB 0.146 31.878 31.700 0.054 0.000 0.771 56 S N -2.762 113.013 115.700 0.126 0.000 2.634 56 S HA 0.093 4.563 4.470 0.000 0.000 0.221 56 S C 0.160 174.901 174.600 0.235 0.000 0.952 56 S CA -0.396 57.895 58.200 0.151 0.000 0.930 56 S CB -0.908 62.365 63.200 0.121 0.000 0.780 56 S HN 0.136 nan 8.310 nan 0.000 0.498 57 Y N 1.281 121.606 120.300 0.042 0.000 4.490 57 Y HA -0.284 4.268 4.550 0.003 0.000 0.233 57 Y C 0.274 176.208 175.900 0.057 0.000 1.101 57 Y CA 0.295 58.410 58.100 0.026 0.000 2.010 57 Y CB -1.435 37.050 38.460 0.042 0.000 1.622 57 Y HN 0.269 nan 8.280 nan 0.000 0.675 58 R N 0.580 121.143 120.500 0.105 0.000 2.410 58 R HA 0.465 4.805 4.340 0.000 0.000 0.288 58 R C -0.373 175.905 176.300 -0.037 0.000 1.051 58 R CA -1.000 55.128 56.100 0.047 0.000 1.021 58 R CB 0.894 31.204 30.300 0.016 0.000 1.032 58 R HN 0.151 nan 8.270 nan 0.000 0.481 59 L N 3.752 124.937 121.223 -0.063 0.000 2.369 59 L HA 0.064 4.404 4.340 0.000 0.000 0.279 59 L C 0.537 177.299 176.870 -0.181 0.000 1.108 59 L CA 0.652 55.437 54.840 -0.092 0.000 0.852 59 L CB 0.182 42.258 42.059 0.028 0.000 1.169 59 L HN 0.630 nan 8.230 nan 0.000 0.452 60 H N 3.819 122.855 119.070 -0.057 0.000 2.729 60 H HA 0.439 4.994 4.556 -0.001 0.000 0.263 60 H C 0.719 176.035 175.328 -0.019 0.000 0.961 60 H CA 0.568 56.599 56.048 -0.028 0.000 1.217 60 H CB 1.219 30.963 29.762 -0.031 0.000 1.447 60 H HN 0.755 nan 8.280 nan 0.000 0.496 61 G N 0.059 108.899 108.800 0.067 0.000 2.333 61 G HA2 0.296 4.256 3.960 0.000 0.000 0.288 61 G HA3 0.296 4.256 3.960 0.000 0.000 0.288 61 G C -1.960 172.958 174.900 0.031 0.000 1.286 61 G CA -0.833 44.294 45.100 0.046 0.000 0.865 61 G HN 0.034 nan 8.290 nan 0.000 0.506 62 L N 0.059 121.304 121.223 0.036 0.000 2.371 62 L HA 0.849 5.189 4.340 0.000 0.000 0.262 62 L C -0.704 176.190 176.870 0.040 0.000 1.006 62 L CA -0.972 53.898 54.840 0.048 0.000 0.818 62 L CB 2.455 44.540 42.059 0.043 0.000 1.354 62 L HN 0.674 nan 8.230 nan 0.000 0.415 63 I N 0.158 120.759 120.570 0.053 0.000 2.722 63 I HA 0.774 4.945 4.170 0.000 0.000 0.295 63 I C -0.678 175.474 176.117 0.058 0.000 1.161 63 I CA -0.151 61.174 61.300 0.042 0.000 1.032 63 I CB 2.216 40.235 38.000 0.033 0.000 1.244 63 I HN 0.623 nan 8.210 nan 0.000 0.421 64 G N 2.921 111.749 108.800 0.046 0.000 2.569 64 G HA2 0.373 4.333 3.960 0.000 0.000 0.300 64 G HA3 0.373 4.333 3.960 0.000 0.000 0.300 64 G C 0.252 175.180 174.900 0.046 0.000 1.269 64 G CA -0.146 44.988 45.100 0.056 0.000 0.959 64 G HN 0.577 nan 8.290 nan 0.000 0.478 65 T N 0.365 114.951 114.554 0.052 0.000 2.684 65 T HA -0.206 4.144 4.350 0.000 0.000 0.267 65 T C 2.234 176.954 174.700 0.033 0.000 1.036 65 T CA 1.563 63.690 62.100 0.045 0.000 1.148 65 T CB -0.204 68.694 68.868 0.049 0.000 0.863 65 T HN 0.592 nan 8.240 nan 0.000 0.436 66 N N 0.700 119.412 118.700 0.020 0.000 2.166 66 N HA -0.067 4.673 4.740 0.000 0.000 0.186 66 N C 1.986 177.500 175.510 0.007 0.000 1.019 66 N CA 1.124 54.176 53.050 0.002 0.000 0.856 66 N CB -0.187 38.296 38.487 -0.006 0.000 0.993 66 N HN 0.412 nan 8.380 nan 0.000 0.426 67 M N 0.483 120.092 119.600 0.016 0.000 2.080 67 M HA -0.146 4.334 4.480 0.000 0.000 0.260 67 M C 2.206 178.521 176.300 0.025 0.000 1.068 67 M CA 1.399 56.711 55.300 0.020 0.000 1.109 67 M CB -0.225 32.387 32.600 0.021 0.000 1.342 67 M HN 0.142 nan 8.290 nan 0.000 0.405 68 I N -0.311 120.277 120.570 0.030 0.000 2.226 68 I HA -0.310 3.860 4.170 0.000 0.000 0.245 68 I C 2.519 178.655 176.117 0.032 0.000 1.100 68 I CA 0.967 62.289 61.300 0.036 0.000 1.374 68 I CB -0.350 37.679 38.000 0.047 0.000 1.057 68 I HN 0.340 nan 8.210 nan 0.000 0.413 69 M N 0.227 119.841 119.600 0.023 0.000 2.108 69 M HA -0.206 4.274 4.480 0.000 0.000 0.261 69 M C 2.020 178.326 176.300 0.010 0.000 1.066 69 M CA 1.708 57.004 55.300 -0.007 0.000 1.107 69 M CB -1.519 31.059 32.600 -0.036 0.000 1.356 69 M HN 0.302 nan 8.290 nan 0.000 0.406 70 N N 0.371 119.089 118.700 0.029 0.000 2.244 70 N HA -0.096 4.644 4.740 0.000 0.000 0.183 70 N C 1.776 177.350 175.510 0.108 0.000 1.016 70 N CA 1.729 54.840 53.050 0.101 0.000 0.866 70 N CB -0.212 38.319 38.487 0.072 0.000 0.980 70 N HN 0.454 nan 8.380 nan 0.000 0.430 71 S N 1.064 116.798 115.700 0.057 0.000 2.419 71 S HA -0.084 4.386 4.470 0.000 0.000 0.233 71 S C 1.783 176.400 174.600 0.028 0.000 1.016 71 S CA 0.694 58.916 58.200 0.038 0.000 0.974 71 S CB -0.471 62.745 63.200 0.027 0.000 0.786 71 S HN 0.504 nan 8.310 nan 0.000 0.492 72 I N -3.177 117.409 120.570 0.027 0.000 4.082 72 I HA 0.499 4.669 4.170 0.000 0.000 0.337 72 I C 0.110 176.234 176.117 0.013 0.000 1.352 72 I CA -0.837 60.457 61.300 -0.011 0.000 1.097 72 I CB -0.072 37.890 38.000 -0.063 0.000 1.048 72 I HN 0.084 nan 8.210 nan 0.000 0.393 73 F N 4.040 123.923 119.950 -0.111 0.000 2.466 73 F HA 0.687 5.213 4.527 -0.003 0.000 0.363 73 F C 0.827 176.581 175.800 -0.078 0.000 1.109 73 F CA -1.158 56.777 58.000 -0.108 0.000 1.161 73 F CB 0.229 39.180 39.000 -0.080 0.000 1.117 73 F HN 0.046 nan 8.300 nan 0.000 0.539 74 G N 5.704 114.288 108.800 -0.360 0.000 2.522 74 G HA2 0.364 4.324 3.960 0.000 0.000 0.304 74 G HA3 0.364 4.324 3.960 0.000 0.000 0.304 74 G C 0.763 175.243 174.900 -0.698 0.000 1.210 74 G CA -0.540 44.310 45.100 -0.418 0.000 0.960 74 G HN 0.935 nan 8.290 nan 0.000 0.497 75 L N -2.590 118.372 121.223 -0.436 0.000 2.447 75 L HA 0.135 4.476 4.340 0.000 0.000 0.225 75 L C 1.393 178.102 176.870 -0.269 0.000 1.148 75 L CA 1.629 56.244 54.840 -0.374 0.000 0.808 75 L CB -0.251 41.686 42.059 -0.203 0.000 0.928 75 L HN 0.591 nan 8.230 nan 0.000 0.448 76 E N 0.259 120.335 120.200 -0.208 0.000 2.568 76 E HA 0.231 4.581 4.350 0.000 0.000 0.220 76 E C -0.222 176.378 176.600 0.000 0.000 0.869 76 E CA -0.214 56.144 56.400 -0.072 0.000 1.268 76 E CB 0.804 30.476 29.700 -0.047 0.000 1.252 76 E HN 0.559 nan 8.360 nan 0.000 0.606 77 R N 0.549 121.034 120.500 -0.024 0.000 2.734 77 R HA 0.472 4.812 4.340 0.000 0.000 0.271 77 R C -1.062 175.271 176.300 0.055 0.000 1.021 77 R CA -0.911 55.218 56.100 0.049 0.000 0.893 77 R CB 1.046 31.353 30.300 0.012 0.000 1.244 77 R HN -0.175 nan 8.270 nan 0.000 0.464 78 I N 2.320 122.884 120.570 -0.010 0.000 2.291 78 I HA 0.133 4.303 4.170 0.000 0.000 0.292 78 I C 0.029 175.903 176.117 -0.405 0.000 1.064 78 I CA -0.278 60.877 61.300 -0.242 0.000 1.269 78 I CB 0.994 38.669 38.000 -0.541 0.000 1.418 78 I HN 0.594 nan 8.210 nan 0.000 0.485 79 E N 6.411 126.452 120.200 -0.264 0.000 1.892 79 E HA 0.087 4.437 4.350 0.000 0.000 0.271 79 E C 0.731 177.248 176.600 -0.137 0.000 1.146 79 E CA -0.203 56.104 56.400 -0.155 0.000 1.096 79 E CB 0.039 29.698 29.700 -0.070 0.000 1.155 79 E HN 0.393 nan 8.360 nan 0.000 0.458 80 F N 1.175 121.147 119.950 0.038 0.000 2.171 80 F HA -0.155 4.374 4.527 0.004 0.000 0.300 80 F C 2.067 177.881 175.800 0.024 0.000 1.090 80 F CA 0.918 58.936 58.000 0.029 0.000 1.293 80 F CB -0.011 39.004 39.000 0.024 0.000 1.013 80 F HN 0.207 nan 8.300 nan 0.000 0.486 81 E N 0.789 121.110 120.200 0.201 0.000 2.463 81 E HA -0.176 4.174 4.350 0.000 0.000 0.201 81 E C 1.735 178.381 176.600 0.076 0.000 1.045 81 E CA 0.825 57.297 56.400 0.119 0.000 0.872 81 E CB -0.460 29.294 29.700 0.090 0.000 0.797 81 E HN 0.599 nan 8.360 nan 0.000 0.538 82 K N -0.073 120.365 120.400 0.064 0.000 2.358 82 K HA 0.161 4.481 4.320 0.000 0.000 0.200 82 K C 1.842 178.470 176.600 0.047 0.000 1.030 82 K CA -0.104 56.208 56.287 0.040 0.000 1.097 82 K CB 0.044 32.555 32.500 0.018 0.000 0.862 82 K HN -0.004 nan 8.250 nan 0.000 0.534 83 L N 2.552 123.818 121.223 0.072 0.000 2.013 83 L HA -0.228 4.113 4.340 0.000 0.000 0.212 83 L C 1.547 178.454 176.870 0.061 0.000 1.073 83 L CA 2.037 56.923 54.840 0.076 0.000 0.753 83 L CB -0.661 41.468 42.059 0.116 0.000 0.890 83 L HN 0.436 nan 8.230 nan 0.000 0.432 84 D N -1.423 119.012 120.400 0.059 0.000 2.358 84 D HA -0.144 4.496 4.640 0.000 0.000 0.241 84 D C 1.442 177.762 176.300 0.033 0.000 1.094 84 D CA 0.495 54.524 54.000 0.047 0.000 0.907 84 D CB -0.118 40.707 40.800 0.043 0.000 0.893 84 D HN 0.433 nan 8.370 nan 0.000 0.528 85 Q N -0.384 119.434 119.800 0.030 0.000 2.281 85 Q HA 0.311 4.651 4.340 0.000 0.000 0.215 85 Q C 0.162 176.172 176.000 0.017 0.000 0.867 85 Q CA 0.039 55.854 55.803 0.020 0.000 0.940 85 Q CB 1.262 30.011 28.738 0.018 0.000 1.111 85 Q HN 0.370 nan 8.270 nan 0.000 0.513 86 I N 1.436 122.019 120.570 0.022 0.000 2.474 86 I HA 0.219 4.389 4.170 0.000 0.000 0.294 86 I C 0.292 176.421 176.117 0.020 0.000 1.005 86 I CA -0.876 60.435 61.300 0.018 0.000 1.113 86 I CB 2.020 40.031 38.000 0.019 0.000 1.289 86 I HN -0.066 nan 8.210 nan 0.000 0.436 87 T N 1.638 116.200 114.554 0.013 0.000 2.918 87 T HA 0.294 4.644 4.350 0.000 0.000 0.283 87 T C 1.139 175.847 174.700 0.012 0.000 1.001 87 T CA -0.791 61.315 62.100 0.011 0.000 1.041 87 T CB 1.812 70.680 68.868 -0.001 0.000 1.028 87 T HN 0.267 nan 8.240 nan 0.000 0.511 88 V N 1.215 121.137 119.914 0.014 0.000 2.392 88 V HA -0.154 3.966 4.120 0.000 0.000 0.249 88 V C 2.849 178.945 176.094 0.004 0.000 1.059 88 V CA 1.995 64.304 62.300 0.014 0.000 1.051 88 V CB -1.003 30.830 31.823 0.016 0.000 0.658 88 V HN 0.990 nan 8.190 nan 0.000 0.455 89 E N -0.001 120.193 120.200 -0.010 0.000 2.097 89 E HA -0.285 4.066 4.350 0.000 0.000 0.196 89 E C 2.192 178.790 176.600 -0.004 0.000 1.000 89 E CA 1.775 58.164 56.400 -0.018 0.000 0.804 89 E CB -0.108 29.571 29.700 -0.035 0.000 0.740 89 E HN 0.721 nan 8.360 nan 0.000 0.454 90 E N -0.498 119.702 120.200 -0.000 0.000 2.347 90 E HA -0.106 4.244 4.350 0.000 0.000 0.196 90 E C 1.704 178.310 176.600 0.009 0.000 1.008 90 E CA 0.668 57.071 56.400 0.004 0.000 0.852 90 E CB 0.427 30.130 29.700 0.004 0.000 0.783 90 E HN 0.123 nan 8.360 nan 0.000 0.505 91 V N 0.999 120.920 119.914 0.012 0.000 3.151 91 V HA 0.037 4.158 4.120 0.000 0.000 0.241 91 V C 1.057 177.161 176.094 0.017 0.000 1.173 91 V CA 0.071 62.380 62.300 0.015 0.000 1.154 91 V CB -0.141 31.694 31.823 0.019 0.000 0.898 91 V HN 0.290 nan 8.190 nan 0.000 0.473 92 M N 0.843 120.453 119.600 0.018 0.000 2.235 92 M HA 0.178 4.658 4.480 0.000 0.000 0.316 92 M C -0.322 175.991 176.300 0.021 0.000 1.035 92 M CA 0.261 55.573 55.300 0.021 0.000 1.084 92 M CB 0.173 32.787 32.600 0.023 0.000 1.529 92 M HN 0.173 nan 8.290 nan 0.000 0.440 93 L N 2.488 123.723 121.223 0.020 0.000 2.290 93 L HA 0.267 4.607 4.340 0.000 0.000 0.284 93 L C 0.848 177.732 176.870 0.024 0.000 1.078 93 L CA 0.657 55.507 54.840 0.016 0.000 0.815 93 L CB 1.321 43.384 42.059 0.007 0.000 1.162 93 L HN 1.010 nan 8.230 nan 0.000 0.435 94 T N 1.448 116.018 114.554 0.026 0.000 3.014 94 T HA 0.104 4.454 4.350 0.000 0.000 0.250 94 T C 0.324 175.040 174.700 0.026 0.000 1.060 94 T CA 0.108 62.229 62.100 0.035 0.000 1.040 94 T CB -0.091 68.804 68.868 0.045 0.000 0.971 94 T HN 0.627 nan 8.240 nan 0.000 0.497 95 D N 2.651 123.061 120.400 0.017 0.000 2.524 95 D HA 0.237 4.877 4.640 0.000 0.000 0.222 95 D C 0.025 176.330 176.300 0.009 0.000 1.142 95 D CA -0.392 53.614 54.000 0.012 0.000 0.973 95 D CB -0.258 40.547 40.800 0.008 0.000 1.025 95 D HN 0.637 nan 8.370 nan 0.000 0.519 96 I N -0.708 119.870 120.570 0.014 0.000 2.797 96 I HA 0.677 4.848 4.170 0.000 0.000 0.307 96 I C -2.558 173.571 176.117 0.020 0.000 1.033 96 I CA -2.599 58.708 61.300 0.013 0.000 1.071 96 I CB 1.597 39.610 38.000 0.022 0.000 1.255 96 I HN -0.117 nan 8.210 nan 0.000 0.445 97 P HA 0.377 nan 4.420 nan 0.000 0.271 97 P C -1.330 176.005 177.300 0.058 0.000 1.216 97 P CA -0.252 62.865 63.100 0.028 0.000 0.776 97 P CB 0.507 32.220 31.700 0.021 0.000 0.881 98 R N 1.950 122.484 120.500 0.056 0.000 2.621 98 R HA 0.586 4.926 4.340 0.000 0.000 0.284 98 R C -0.917 175.421 176.300 0.064 0.000 0.998 98 R CA -0.783 55.364 56.100 0.079 0.000 0.895 98 R CB 1.747 32.091 30.300 0.073 0.000 1.195 98 R HN 0.385 nan 8.270 nan 0.000 0.450 99 L N 1.610 122.876 121.223 0.071 0.000 2.342 99 L HA 0.468 4.809 4.340 0.000 0.000 0.271 99 L C -0.346 176.557 176.870 0.055 0.000 1.008 99 L CA -1.083 53.774 54.840 0.029 0.000 0.818 99 L CB 1.845 43.881 42.059 -0.039 0.000 1.296 99 L HN 0.563 nan 8.230 nan 0.000 0.427 100 H N 1.366 120.416 119.070 -0.032 0.000 2.481 100 H HA 0.209 4.765 4.556 -0.000 0.000 0.339 100 H C 0.689 176.000 175.328 -0.029 0.000 1.131 100 H CA -0.107 55.929 56.048 -0.019 0.000 1.301 100 H CB 1.422 31.170 29.762 -0.022 0.000 1.476 100 H HN 0.579 nan 8.280 nan 0.000 0.529 101 I N 2.939 123.164 120.570 -0.575 0.000 3.102 101 I HA -0.186 3.984 4.170 0.000 0.000 0.278 101 I C -0.088 175.958 176.117 -0.117 0.000 1.316 101 I CA 1.094 62.213 61.300 -0.303 0.000 1.425 101 I CB -0.095 37.709 38.000 -0.325 0.000 1.073 101 I HN 0.578 nan 8.210 nan 0.000 0.503 102 N N 0.271 119.009 118.700 0.064 0.000 2.184 102 N HA 0.115 4.855 4.740 0.000 0.000 0.234 102 N C -0.517 175.051 175.510 0.097 0.000 1.282 102 N CA -0.163 52.981 53.050 0.157 0.000 0.877 102 N CB 0.439 39.091 38.487 0.275 0.000 1.184 102 N HN 0.234 nan 8.380 nan 0.000 0.510 103 D N 1.538 121.970 120.400 0.054 0.000 2.358 103 D HA 0.274 4.915 4.640 0.000 0.000 0.244 103 D C -2.219 174.031 176.300 -0.084 0.000 1.163 103 D CA -1.145 52.844 54.000 -0.018 0.000 0.945 103 D CB 0.732 41.508 40.800 -0.040 0.000 1.152 103 D HN -0.032 nan 8.370 nan 0.000 0.451 104 P HA 0.203 nan 4.420 nan 0.000 0.274 104 P C 0.806 178.003 177.300 -0.172 0.000 1.231 104 P CA -0.235 62.800 63.100 -0.107 0.000 0.790 104 P CB 0.784 32.443 31.700 -0.069 0.000 0.951 105 I N 0.552 121.007 120.570 -0.193 0.000 2.614 105 I HA -0.180 3.990 4.170 0.000 0.000 0.258 105 I C 1.876 177.959 176.117 -0.058 0.000 1.189 105 I CA 1.331 62.499 61.300 -0.219 0.000 1.462 105 I CB -0.323 37.527 38.000 -0.251 0.000 1.092 105 I HN 0.386 nan 8.210 nan 0.000 0.442 106 M N 0.985 120.575 119.600 -0.017 0.000 2.296 106 M HA -0.171 4.310 4.480 0.000 0.000 0.265 106 M C 2.008 178.338 176.300 0.049 0.000 1.064 106 M CA 1.686 57.039 55.300 0.087 0.000 1.109 106 M CB -0.367 32.263 32.600 0.049 0.000 1.396 106 M HN -0.067 nan 8.290 nan 0.000 0.430 107 K N -0.612 119.764 120.400 -0.040 0.000 2.062 107 K HA 0.051 4.371 4.320 0.000 0.000 0.205 107 K C 1.874 178.425 176.600 -0.081 0.000 1.051 107 K CA 1.740 57.988 56.287 -0.066 0.000 0.941 107 K CB -0.979 31.466 32.500 -0.093 0.000 0.719 107 K HN 0.315 nan 8.250 nan 0.000 0.440 108 G N 0.284 108.966 108.800 -0.197 0.000 2.433 108 G HA2 -0.263 3.697 3.960 0.000 0.000 0.216 108 G HA3 -0.263 3.697 3.960 0.000 0.000 0.216 108 G C 1.557 176.602 174.900 0.241 0.000 1.186 108 G CA 0.760 45.685 45.100 -0.291 0.000 0.779 108 G HN 0.423 nan 8.290 nan 0.000 0.543 109 F N 1.973 122.004 119.950 0.136 0.000 2.063 109 F HA -0.184 4.343 4.527 0.001 0.000 0.298 109 F C 2.661 178.519 175.800 0.098 0.000 1.109 109 F CA 1.434 59.534 58.000 0.166 0.000 1.212 109 F CB -0.173 38.878 39.000 0.084 0.000 0.973 109 F HN 0.201 nan 8.300 nan 0.000 0.480 110 G N 0.506 109.250 108.800 -0.094 0.000 2.440 110 G HA2 -0.282 3.678 3.960 0.000 0.000 0.218 110 G HA3 -0.282 3.678 3.960 0.000 0.000 0.218 110 G C 1.519 176.359 174.900 -0.101 0.000 1.154 110 G CA 1.081 46.036 45.100 -0.241 0.000 0.767 110 G HN 0.425 nan 8.290 nan 0.000 0.552 111 M N 0.687 120.291 119.600 0.005 0.000 2.319 111 M HA 0.013 4.493 4.480 0.000 0.000 0.265 111 M C 2.517 178.867 176.300 0.084 0.000 1.068 111 M CA 0.845 56.167 55.300 0.037 0.000 1.118 111 M CB 0.025 32.656 32.600 0.052 0.000 1.395 111 M HN 0.230 nan 8.290 nan 0.000 0.435 112 V N -2.655 117.361 119.914 0.171 0.000 3.461 112 V HA -0.005 4.115 4.120 0.000 0.000 0.267 112 V C 1.780 177.937 176.094 0.105 0.000 1.186 112 V CA 0.623 63.027 62.300 0.173 0.000 1.154 112 V CB -1.058 30.922 31.823 0.262 0.000 0.802 112 V HN 0.372 nan 8.190 nan 0.000 0.474 113 I N 1.447 122.046 120.570 0.049 0.000 2.208 113 I HA -0.161 4.009 4.170 0.000 0.000 0.245 113 I C 1.984 178.103 176.117 0.004 0.000 1.097 113 I CA 1.762 63.066 61.300 0.006 0.000 1.363 113 I CB -0.356 37.589 38.000 -0.092 0.000 1.051 113 I HN 0.395 nan 8.210 nan 0.000 0.413 114 N N 0.926 119.620 118.700 -0.009 0.000 2.236 114 N HA 0.105 4.846 4.740 0.000 0.000 0.196 114 N C -0.643 174.851 175.510 -0.026 0.000 1.114 114 N CA 0.160 53.200 53.050 -0.018 0.000 0.859 114 N CB 0.277 38.748 38.487 -0.027 0.000 0.982 114 N HN 0.399 nan 8.380 nan 0.000 0.493 115 N N -1.514 117.176 118.700 -0.017 0.000 2.310 115 N HA 0.318 5.059 4.740 0.000 0.000 0.292 115 N C 1.065 176.548 175.510 -0.045 0.000 1.049 115 N CA -0.555 52.457 53.050 -0.063 0.000 0.849 115 N CB 2.020 40.459 38.487 -0.080 0.000 1.532 115 N HN -0.146 nan 8.380 nan 0.000 0.479 116 G N 1.062 109.803 108.800 -0.099 0.000 2.469 116 G HA2 -0.119 3.841 3.960 0.000 0.000 0.219 116 G HA3 -0.119 3.841 3.960 0.000 0.000 0.219 116 G C 0.012 174.975 174.900 0.105 0.000 1.150 116 G CA 1.451 46.544 45.100 -0.012 0.000 0.763 116 G HN 0.570 nan 8.290 nan 0.000 0.561 117 F N -2.784 117.195 119.950 0.049 0.000 2.668 117 F HA 0.717 5.245 4.527 0.002 0.000 0.309 117 F C -1.340 174.542 175.800 0.136 0.000 1.117 117 F CA -2.073 55.977 58.000 0.082 0.000 0.951 117 F CB 1.356 40.388 39.000 0.054 0.000 1.323 117 F HN -0.091 nan 8.300 nan 0.000 0.451 118 V N 1.655 121.853 119.914 0.474 0.000 2.540 118 V HA 0.372 4.492 4.120 0.000 0.000 0.302 118 V C -0.245 176.129 176.094 0.466 0.000 1.035 118 V CA -0.905 61.609 62.300 0.357 0.000 0.873 118 V CB 1.464 33.453 31.823 0.276 0.000 0.992 118 V HN 1.149 nan 8.190 nan 0.000 0.428 119 C N 4.615 124.169 119.300 0.422 0.000 2.662 119 C HA 0.433 4.893 4.460 0.000 0.000 0.420 119 C C 0.516 175.683 174.990 0.294 0.000 1.314 119 C CA -0.416 58.869 59.018 0.445 0.000 1.963 119 C CB 0.096 28.086 27.740 0.416 0.000 2.686 119 C HN 0.638 nan 8.230 nan 0.000 0.609 120 V N 3.901 123.955 119.914 0.234 0.000 2.495 120 V HA 0.543 4.664 4.120 0.000 0.000 0.298 120 V C -0.080 176.035 176.094 0.035 0.000 1.031 120 V CA -0.379 61.970 62.300 0.081 0.000 0.871 120 V CB 1.571 33.401 31.823 0.012 0.000 0.988 120 V HN 0.996 nan 8.190 nan 0.000 0.432 121 E N 2.730 122.939 120.200 0.014 0.000 2.392 121 E HA 0.541 4.891 4.350 0.000 0.000 0.269 121 E C -0.780 175.758 176.600 -0.102 0.000 0.924 121 E CA -0.950 55.463 56.400 0.021 0.000 0.784 121 E CB 2.231 31.995 29.700 0.107 0.000 1.292 121 E HN 0.493 nan 8.360 nan 0.000 0.447 122 N N -0.060 118.610 118.700 -0.049 0.000 2.381 122 N HA 0.004 4.745 4.740 0.000 0.000 0.289 122 N C 0.255 175.865 175.510 0.166 0.000 1.288 122 N CA -0.037 52.977 53.050 -0.060 0.000 0.960 122 N CB 0.569 39.057 38.487 0.001 0.000 1.116 122 N HN 0.668 nan 8.380 nan 0.000 0.557 123 D N -0.658 119.907 120.400 0.274 0.000 2.219 123 D HA -0.071 4.569 4.640 0.000 0.000 0.205 123 D C 0.105 176.470 176.300 0.108 0.000 0.970 123 D CA 1.060 55.195 54.000 0.224 0.000 0.851 123 D CB 0.244 41.131 40.800 0.144 0.000 0.943 123 D HN 0.357 nan 8.370 nan 0.000 0.488 124 E N 0.205 120.457 120.200 0.086 0.000 2.496 124 E HA 0.077 4.427 4.350 0.000 0.000 0.202 124 E C 0.012 176.641 176.600 0.049 0.000 1.021 124 E CA -0.037 56.397 56.400 0.056 0.000 1.015 124 E CB 0.379 30.108 29.700 0.049 0.000 1.102 124 E HN 0.364 nan 8.360 nan 0.000 0.452 125 Q N -1.056 118.781 119.800 0.062 0.000 2.489 125 Q HA -0.147 4.193 4.340 0.000 0.000 0.259 125 Q C -0.184 175.861 176.000 0.074 0.000 0.934 125 Q CA 0.398 56.230 55.803 0.049 0.000 1.131 125 Q CB -1.911 26.818 28.738 -0.015 0.000 1.472 125 Q HN 0.055 nan 8.270 nan 0.000 0.560 126 V N 1.762 121.736 119.914 0.101 0.000 2.508 126 V HA 0.122 4.242 4.120 0.000 0.000 0.281 126 V C 0.379 176.600 176.094 0.212 0.000 1.041 126 V CA -0.037 62.361 62.300 0.162 0.000 1.016 126 V CB 0.118 32.021 31.823 0.133 0.000 0.984 126 V HN 0.231 nan 8.190 nan 0.000 0.478 127 F N 5.256 125.273 119.950 0.112 0.000 2.571 127 F HA 0.155 4.684 4.527 0.003 0.000 0.384 127 F C 1.233 177.141 175.800 0.180 0.000 1.058 127 F CA 0.233 58.280 58.000 0.079 0.000 1.200 127 F CB 0.538 39.475 39.000 -0.105 0.000 1.077 127 F HN 0.604 nan 8.300 nan 0.000 0.558 128 E N 3.607 123.549 120.200 -0.431 0.000 2.330 128 E HA 0.305 4.655 4.350 0.000 0.000 0.200 128 E C 0.982 177.200 176.600 -0.637 0.000 0.922 128 E CA 0.713 56.872 56.400 -0.402 0.000 0.935 128 E CB 0.607 30.174 29.700 -0.221 0.000 0.917 128 E HN 0.828 nan 8.360 nan 0.000 0.491 129 G N 1.155 109.372 108.800 -0.973 0.000 2.333 129 G HA2 0.283 4.243 3.960 0.000 0.000 0.288 129 G HA3 0.283 4.243 3.960 0.000 0.000 0.288 129 G C -1.537 173.274 174.900 -0.148 0.000 1.286 129 G CA -0.427 44.300 45.100 -0.621 0.000 0.865 129 G HN 0.077 nan 8.290 nan 0.000 0.506 130 I N -2.828 117.775 120.570 0.055 0.000 2.646 130 I HA 0.874 5.044 4.170 0.000 0.000 0.299 130 I C -1.431 174.831 176.117 0.241 0.000 1.036 130 I CA -1.265 60.158 61.300 0.205 0.000 1.074 130 I CB 2.467 40.488 38.000 0.036 0.000 1.258 130 I HN 0.439 nan 8.210 nan 0.000 0.430 131 F N 4.965 125.024 119.950 0.182 0.000 2.375 131 F HA 0.567 5.094 4.527 -0.001 0.000 0.361 131 F C 0.339 176.265 175.800 0.210 0.000 1.117 131 F CA -0.175 57.924 58.000 0.164 0.000 1.037 131 F CB 1.247 40.334 39.000 0.145 0.000 1.192 131 F HN 0.764 nan 8.300 nan 0.000 0.452 132 T N 2.264 116.694 114.554 -0.206 0.000 2.927 132 T HA 0.418 4.768 4.350 0.000 0.000 0.281 132 T C 1.241 175.826 174.700 -0.191 0.000 0.998 132 T CA -0.739 61.311 62.100 -0.083 0.000 1.019 132 T CB 1.692 70.527 68.868 -0.056 0.000 1.061 132 T HN 0.755 nan 8.240 nan 0.000 0.518 133 R N -0.193 120.291 120.500 -0.026 0.000 2.092 133 R HA -0.006 4.334 4.340 0.000 0.000 0.231 133 R C 2.725 178.998 176.300 -0.044 0.000 1.119 133 R CA 1.240 57.337 56.100 -0.004 0.000 0.970 133 R CB -0.266 30.059 30.300 0.043 0.000 0.864 133 R HN 0.695 nan 8.270 nan 0.000 0.440 134 R N 1.042 121.509 120.500 -0.054 0.000 2.091 134 R HA -0.142 4.198 4.340 0.000 0.000 0.238 134 R C 2.258 178.510 176.300 -0.079 0.000 1.136 134 R CA 1.922 57.989 56.100 -0.056 0.000 0.959 134 R CB -0.287 29.979 30.300 -0.056 0.000 0.856 134 R HN 0.259 nan 8.270 nan 0.000 0.437 135 V N -1.832 118.002 119.914 -0.133 0.000 2.427 135 V HA -0.115 4.005 4.120 0.000 0.000 0.248 135 V C 2.104 178.171 176.094 -0.044 0.000 1.051 135 V CA 1.622 63.852 62.300 -0.117 0.000 1.048 135 V CB -0.551 31.169 31.823 -0.172 0.000 0.666 135 V HN 0.129 nan 8.190 nan 0.000 0.456 136 V N 0.494 120.341 119.914 -0.112 0.000 2.358 136 V HA -0.186 3.934 4.120 0.000 0.000 0.246 136 V C 2.675 178.742 176.094 -0.044 0.000 1.047 136 V CA 2.363 64.640 62.300 -0.038 0.000 1.035 136 V CB -0.661 31.159 31.823 -0.004 0.000 0.658 136 V HN 0.491 nan 8.190 nan 0.000 0.452 137 L N -0.513 120.689 121.223 -0.035 0.000 2.017 137 L HA -0.193 4.147 4.340 0.000 0.000 0.208 137 L C 2.629 179.490 176.870 -0.016 0.000 1.073 137 L CA 1.737 56.562 54.840 -0.025 0.000 0.745 137 L CB -0.679 41.374 42.059 -0.009 0.000 0.894 137 L HN 0.272 nan 8.230 nan 0.000 0.432 138 K N -0.112 120.278 120.400 -0.017 0.000 2.009 138 K HA -0.261 4.059 4.320 0.000 0.000 0.210 138 K C 2.104 178.711 176.600 0.011 0.000 1.049 138 K CA 1.813 58.091 56.287 -0.016 0.000 0.929 138 K CB -0.185 32.290 32.500 -0.041 0.000 0.714 138 K HN 0.101 nan 8.250 nan 0.000 0.440 139 E N 1.086 121.318 120.200 0.053 0.000 2.077 139 E HA -0.147 4.203 4.350 0.000 0.000 0.193 139 E C 1.875 178.555 176.600 0.133 0.000 0.989 139 E CA 0.950 57.432 56.400 0.138 0.000 0.800 139 E CB -0.106 29.785 29.700 0.320 0.000 0.746 139 E HN 0.071 nan 8.360 nan 0.000 0.452 140 L N 1.118 122.367 121.223 0.043 0.000 2.046 140 L HA -0.165 4.175 4.340 0.000 0.000 0.208 140 L C 2.145 179.045 176.870 0.050 0.000 1.077 140 L CA 1.587 56.429 54.840 0.003 0.000 0.747 140 L CB -1.384 40.606 42.059 -0.114 0.000 0.896 140 L HN 0.326 nan 8.230 nan 0.000 0.432 141 N N 0.405 119.121 118.700 0.026 0.000 2.104 141 N HA -0.205 4.535 4.740 0.000 0.000 0.190 141 N C 1.734 177.260 175.510 0.026 0.000 1.024 141 N CA 1.241 54.304 53.050 0.021 0.000 0.853 141 N CB 0.065 38.555 38.487 0.005 0.000 1.008 141 N HN 0.404 nan 8.380 nan 0.000 0.424 142 K N -0.152 120.260 120.400 0.020 0.000 2.063 142 K HA -0.124 4.196 4.320 0.000 0.000 0.208 142 K C 1.949 178.529 176.600 -0.034 0.000 1.048 142 K CA 0.907 57.183 56.287 -0.020 0.000 0.928 142 K CB -0.213 32.260 32.500 -0.044 0.000 0.713 142 K HN 0.340 nan 8.250 nan 0.000 0.442 143 H N 0.575 119.642 119.070 -0.005 0.000 2.387 143 H HA -0.022 4.534 4.556 0.001 0.000 0.299 143 H C 2.124 177.449 175.328 -0.006 0.000 1.090 143 H CA 1.308 57.354 56.048 -0.005 0.000 1.332 143 H CB 0.065 29.820 29.762 -0.013 0.000 1.386 143 H HN 0.165 nan 8.280 nan 0.000 0.516 144 I N 0.182 120.819 120.570 0.111 0.000 2.439 144 I HA -0.189 3.981 4.170 0.000 0.000 0.251 144 I C 2.802 178.940 176.117 0.034 0.000 1.139 144 I CA 0.491 61.828 61.300 0.062 0.000 1.438 144 I CB -0.140 37.885 38.000 0.041 0.000 1.085 144 I HN 0.053 nan 8.210 nan 0.000 0.427 145 R N 0.709 121.220 120.500 0.018 0.000 2.120 145 R HA -0.164 4.176 4.340 0.000 0.000 0.234 145 R C 2.325 178.621 176.300 -0.006 0.000 1.123 145 R CA 1.582 57.682 56.100 0.000 0.000 0.975 145 R CB -0.498 29.795 30.300 -0.012 0.000 0.866 145 R HN 0.241 nan 8.270 nan 0.000 0.446 146 S N -0.193 115.500 115.700 -0.011 0.000 2.423 146 S HA 0.008 4.478 4.470 0.000 0.000 0.231 146 S C 1.113 175.718 174.600 0.007 0.000 1.014 146 S CA 0.395 58.585 58.200 -0.018 0.000 0.965 146 S CB 0.076 63.249 63.200 -0.044 0.000 0.785 146 S HN 0.181 nan 8.310 nan 0.000 0.495 147 L N 0.000 121.236 121.223 0.022 0.000 2.949 147 L HA 0.000 4.340 4.340 0.000 0.000 0.249 147 L CA 0.000 54.854 54.840 0.024 0.000 0.813 147 L CB 0.000 42.079 42.059 0.034 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502