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 2fwj_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 0.000 174.603 174.600 0.006 0.000 1.055 20 S CA 0.000 58.205 58.200 0.008 0.000 1.107 20 S CB 0.000 63.202 63.200 0.004 0.000 0.593 21 A N 4.071 126.897 122.820 0.010 0.000 2.477 21 A HA 0.567 4.887 4.320 -0.000 0.000 0.246 21 A C -2.358 175.238 177.584 0.021 0.000 1.078 21 A CA -0.772 51.270 52.037 0.010 0.000 0.770 21 A CB -0.341 18.665 19.000 0.009 0.000 1.011 21 A HN 0.462 nan 8.150 nan 0.000 0.494 22 P HA 0.102 nan 4.420 nan 0.000 0.268 22 P C 0.597 177.933 177.300 0.060 0.000 1.204 22 P CA 0.173 63.303 63.100 0.050 0.000 0.768 22 P CB 0.923 32.655 31.700 0.053 0.000 0.842 23 V N 1.072 121.034 119.914 0.080 0.000 3.605 23 V HA 0.230 4.350 4.120 -0.000 0.000 0.284 23 V C 0.463 176.608 176.094 0.085 0.000 1.386 23 V CA 0.168 62.513 62.300 0.075 0.000 1.053 23 V CB 0.363 32.230 31.823 0.073 0.000 0.857 23 V HN 0.198 nan 8.190 nan 0.000 0.436 24 V N 1.052 121.034 119.914 0.113 0.000 2.709 24 V HA 0.867 4.987 4.120 -0.000 0.000 0.308 24 V C 0.327 176.523 176.094 0.169 0.000 1.062 24 V CA 0.048 62.418 62.300 0.117 0.000 0.901 24 V CB 1.613 33.482 31.823 0.076 0.000 1.003 24 V HN 0.379 nan 8.190 nan 0.000 0.425 25 G N 4.200 113.105 108.800 0.175 0.000 2.422 25 G HA2 0.717 4.677 3.960 -0.000 0.000 0.317 25 G HA3 0.717 4.677 3.960 -0.000 0.000 0.317 25 G C -0.888 174.126 174.900 0.190 0.000 1.210 25 G CA -0.442 44.805 45.100 0.246 0.000 0.930 25 G HN 0.611 nan 8.290 nan 0.000 0.468 26 I N 3.833 124.502 120.570 0.164 0.000 2.312 26 I HA 0.377 4.547 4.170 -0.000 0.000 0.290 26 I C 0.148 176.294 176.117 0.049 0.000 1.008 26 I CA -0.617 60.752 61.300 0.115 0.000 1.226 26 I CB 1.272 39.365 38.000 0.155 0.000 1.371 26 I HN 0.434 nan 8.210 nan 0.000 0.468 27 I N 5.412 125.981 120.570 -0.002 0.000 2.646 27 I HA 0.728 4.898 4.170 -0.000 0.000 0.299 27 I C -0.671 175.432 176.117 -0.025 0.000 1.036 27 I CA -0.833 60.410 61.300 -0.094 0.000 1.074 27 I CB 2.200 40.049 38.000 -0.251 0.000 1.258 27 I HN 0.569 nan 8.210 nan 0.000 0.430 28 M N 2.684 122.268 119.600 -0.027 0.000 2.484 28 M HA 0.555 5.035 4.480 -0.000 0.000 0.289 28 M C 0.217 176.506 176.300 -0.018 0.000 1.206 28 M CA -0.632 54.675 55.300 0.011 0.000 0.892 28 M CB 2.004 34.651 32.600 0.078 0.000 1.712 28 M HN 0.706 nan 8.290 nan 0.000 0.462 29 G N 0.792 109.584 108.800 -0.014 0.000 2.509 29 G HA2 0.105 4.065 3.960 -0.000 0.000 0.218 29 G HA3 0.105 4.065 3.960 -0.000 0.000 0.218 29 G C 0.354 175.245 174.900 -0.016 0.000 1.124 29 G CA 0.995 46.076 45.100 -0.032 0.000 0.776 29 G HN 0.864 nan 8.290 nan 0.000 0.547 30 S N -2.588 113.116 115.700 0.007 0.000 2.595 30 S HA 0.276 4.746 4.470 -0.000 0.000 0.270 30 S C 0.482 175.106 174.600 0.040 0.000 1.145 30 S CA 0.018 58.227 58.200 0.014 0.000 0.825 30 S CB 1.068 64.279 63.200 0.019 0.000 1.107 30 S HN -0.001 nan 8.310 nan 0.000 0.461 31 Q N 1.879 121.696 119.800 0.028 0.000 2.181 31 Q HA -0.068 4.272 4.340 -0.000 0.000 0.205 31 Q C 1.850 177.922 176.000 0.120 0.000 0.980 31 Q CA 3.026 58.859 55.803 0.050 0.000 0.862 31 Q CB -0.557 28.189 28.738 0.013 0.000 0.905 31 Q HN 0.792 nan 8.270 nan 0.000 0.429 32 S N -0.636 115.114 115.700 0.084 0.000 2.442 32 S HA -0.127 4.343 4.470 -0.000 0.000 0.236 32 S C 1.093 175.752 174.600 0.098 0.000 1.007 32 S CA 1.185 59.435 58.200 0.084 0.000 0.965 32 S CB -0.214 63.017 63.200 0.052 0.000 0.773 32 S HN 0.409 nan 8.310 nan 0.000 0.504 33 D N 0.087 120.555 120.400 0.113 0.000 2.347 33 D HA 0.009 4.649 4.640 -0.000 0.000 0.213 33 D C 1.310 177.712 176.300 0.169 0.000 0.985 33 D CA 0.160 54.227 54.000 0.110 0.000 0.879 33 D CB -0.387 40.468 40.800 0.093 0.000 0.919 33 D HN 0.612 nan 8.370 nan 0.000 0.526 34 W N 2.157 123.452 121.300 -0.008 0.000 2.338 34 W HA -0.259 4.401 4.660 -0.000 0.000 0.304 34 W C 1.867 178.371 176.519 -0.026 0.000 1.212 34 W CA 1.205 58.539 57.345 -0.018 0.000 1.264 34 W CB 0.273 29.720 29.460 -0.023 0.000 1.142 34 W HN -0.085 nan 8.180 nan 0.000 0.512 35 E N 0.250 120.392 120.200 -0.098 0.000 2.171 35 E HA -0.201 4.149 4.350 -0.000 0.000 0.197 35 E C 1.861 178.335 176.600 -0.211 0.000 0.997 35 E CA 2.644 58.915 56.400 -0.214 0.000 0.810 35 E CB -0.558 29.116 29.700 -0.043 0.000 0.738 35 E HN 0.111 nan 8.360 nan 0.000 0.467 36 T N -0.057 114.442 114.554 -0.091 0.000 2.866 36 T HA 0.029 4.379 4.350 -0.000 0.000 0.250 36 T C 1.517 176.206 174.700 -0.017 0.000 1.033 36 T CA 1.059 63.176 62.100 0.028 0.000 1.145 36 T CB -0.052 68.837 68.868 0.035 0.000 0.866 36 T HN 0.111 nan 8.240 nan 0.000 0.434 37 M N 2.224 121.774 119.600 -0.084 0.000 2.460 37 M HA 0.047 4.527 4.480 -0.000 0.000 0.263 37 M C 2.201 178.318 176.300 -0.305 0.000 1.071 37 M CA 0.936 56.198 55.300 -0.062 0.000 1.096 37 M CB -1.122 31.555 32.600 0.128 0.000 1.408 37 M HN 0.370 nan 8.290 nan 0.000 0.463 38 R N -0.599 119.354 120.500 -0.912 0.000 2.193 38 R HA -0.143 4.197 4.340 -0.000 0.000 0.229 38 R C 1.569 177.491 176.300 -0.631 0.000 1.110 38 R CA 1.251 56.557 56.100 -1.324 0.000 0.988 38 R CB -0.848 28.358 30.300 -1.823 0.000 0.871 38 R HN 0.418 nan 8.270 nan 0.000 0.458 39 H N 0.749 119.633 119.070 -0.310 0.000 2.462 39 H HA 0.096 4.652 4.556 -0.000 0.000 0.292 39 H C 2.151 177.402 175.328 -0.129 0.000 1.049 39 H CA 1.440 57.386 56.048 -0.171 0.000 1.334 39 H CB 0.067 29.750 29.762 -0.132 0.000 1.404 39 H HN 0.463 nan 8.280 nan 0.000 0.544 40 A N 1.006 123.809 122.820 -0.027 0.000 1.897 40 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 40 A C 2.213 179.736 177.584 -0.102 0.000 1.181 40 A CA 1.598 53.601 52.037 -0.057 0.000 0.620 40 A CB -0.383 18.598 19.000 -0.032 0.000 0.821 40 A HN 0.374 nan 8.150 nan 0.000 0.443 41 D N 0.039 120.410 120.400 -0.049 0.000 2.092 41 D HA -0.090 4.550 4.640 -0.000 0.000 0.193 41 D C 2.022 178.330 176.300 0.013 0.000 0.994 41 D CA 1.928 55.952 54.000 0.039 0.000 0.828 41 D CB -0.219 40.758 40.800 0.295 0.000 0.963 41 D HN 0.319 nan 8.370 nan 0.000 0.450 42 A N 0.623 123.439 122.820 -0.008 0.000 1.883 42 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 42 A C 2.283 179.871 177.584 0.007 0.000 1.186 42 A CA 1.342 53.388 52.037 0.016 0.000 0.624 42 A CB -0.979 18.017 19.000 -0.007 0.000 0.822 42 A HN 0.441 nan 8.150 nan 0.000 0.444 43 L N -0.115 121.084 121.223 -0.041 0.000 2.017 43 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 43 L C 2.388 179.174 176.870 -0.140 0.000 1.073 43 L CA 1.908 56.691 54.840 -0.094 0.000 0.745 43 L CB -1.005 40.955 42.059 -0.166 0.000 0.894 43 L HN 0.466 nan 8.230 nan 0.000 0.432 44 L N -0.815 120.288 121.223 -0.201 0.000 2.046 44 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 44 L C 2.436 179.272 176.870 -0.056 0.000 1.077 44 L CA 1.663 56.358 54.840 -0.241 0.000 0.747 44 L CB -0.938 40.749 42.059 -0.619 0.000 0.896 44 L HN 0.253 nan 8.230 nan 0.000 0.432 45 T N -0.957 113.628 114.554 0.052 0.000 2.746 45 T HA -0.237 4.113 4.350 -0.000 0.000 0.267 45 T C 1.769 176.522 174.700 0.087 0.000 1.039 45 T CA 1.519 63.715 62.100 0.159 0.000 1.142 45 T CB -0.113 68.866 68.868 0.186 0.000 0.866 45 T HN 0.388 nan 8.240 nan 0.000 0.444 46 E N 0.714 120.952 120.200 0.064 0.000 2.085 46 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 46 E C 1.630 178.275 176.600 0.076 0.000 0.994 46 E CA 0.945 57.397 56.400 0.086 0.000 0.801 46 E CB -0.183 29.590 29.700 0.123 0.000 0.743 46 E HN 0.436 nan 8.360 nan 0.000 0.453 47 L N 0.575 121.809 121.223 0.018 0.000 2.612 47 L HA 0.098 4.438 4.340 -0.000 0.000 0.230 47 L C -0.027 176.855 176.870 0.018 0.000 1.140 47 L CA 0.231 55.073 54.840 0.004 0.000 0.896 47 L CB -0.193 41.815 42.059 -0.086 0.000 1.065 47 L HN 0.163 nan 8.230 nan 0.000 0.447 48 E N 0.617 120.843 120.200 0.043 0.000 2.320 48 E HA -0.218 4.132 4.350 -0.000 0.000 0.234 48 E C -0.225 176.409 176.600 0.056 0.000 1.183 48 E CA 0.234 56.668 56.400 0.055 0.000 0.713 48 E CB -1.315 28.412 29.700 0.044 0.000 1.226 48 E HN 0.455 nan 8.360 nan 0.000 0.382 49 I N 1.066 121.678 120.570 0.071 0.000 2.307 49 I HA 0.229 4.399 4.170 -0.000 0.000 0.289 49 I C -2.102 174.133 176.117 0.197 0.000 1.021 49 I CA -2.266 59.081 61.300 0.077 0.000 1.224 49 I CB 0.829 38.834 38.000 0.009 0.000 1.376 49 I HN -0.185 nan 8.210 nan 0.000 0.470 50 P HA 0.036 nan 4.420 nan 0.000 0.263 50 P C -0.950 176.458 177.300 0.179 0.000 1.195 50 P CA 0.583 63.751 63.100 0.114 0.000 0.762 50 P CB 0.274 32.007 31.700 0.055 0.000 0.799 51 H N 1.000 120.090 119.070 0.033 0.000 2.990 51 H HA 0.511 5.067 4.556 -0.000 0.000 0.336 51 H C -1.245 174.112 175.328 0.049 0.000 1.306 51 H CA -1.068 55.006 56.048 0.044 0.000 1.118 51 H CB 1.566 31.356 29.762 0.047 0.000 1.856 51 H HN 0.440 nan 8.280 nan 0.000 0.538 52 E N 0.877 121.139 120.200 0.103 0.000 2.256 52 E HA 0.564 4.914 4.350 -0.000 0.000 0.267 52 E C -1.188 175.490 176.600 0.130 0.000 0.892 52 E CA -1.197 55.230 56.400 0.044 0.000 0.775 52 E CB 2.423 32.171 29.700 0.080 0.000 1.207 52 E HN 0.504 nan 8.360 nan 0.000 0.420 53 T N 2.993 117.582 114.554 0.059 0.000 2.864 53 T HA 0.454 4.804 4.350 -0.000 0.000 0.299 53 T C -0.466 174.203 174.700 -0.052 0.000 1.011 53 T CA -0.548 61.590 62.100 0.063 0.000 0.975 53 T CB 0.227 69.154 68.868 0.098 0.000 0.962 53 T HN 0.357 nan 8.240 nan 0.000 0.448 54 L N 2.553 123.733 121.223 -0.072 0.000 2.303 54 L HA 0.699 5.039 4.340 -0.000 0.000 0.256 54 L C -0.663 176.122 176.870 -0.142 0.000 1.034 54 L CA -1.346 53.412 54.840 -0.137 0.000 0.832 54 L CB 2.039 43.986 42.059 -0.186 0.000 1.403 54 L HN 0.475 nan 8.230 nan 0.000 0.419 55 I N 1.574 122.059 120.570 -0.142 0.000 2.339 55 I HA 0.454 4.624 4.170 -0.000 0.000 0.290 55 I C -1.027 175.012 176.117 -0.131 0.000 0.994 55 I CA -0.638 60.594 61.300 -0.113 0.000 1.191 55 I CB 1.793 39.737 38.000 -0.093 0.000 1.343 55 I HN 0.142 nan 8.210 nan 0.000 0.458 56 V N 4.994 124.829 119.914 -0.131 0.000 2.532 56 V HA 0.217 4.337 4.120 -0.000 0.000 0.294 56 V C -0.206 175.836 176.094 -0.086 0.000 1.036 56 V CA -0.538 61.684 62.300 -0.131 0.000 0.876 56 V CB 1.838 33.531 31.823 -0.216 0.000 1.012 56 V HN 0.747 nan 8.190 nan 0.000 0.432 57 S N 3.372 119.035 115.700 -0.062 0.000 2.452 57 S HA 0.592 5.062 4.470 -0.000 0.000 0.284 57 S C 1.299 175.862 174.600 -0.062 0.000 1.171 57 S CA 0.193 58.357 58.200 -0.061 0.000 1.064 57 S CB 1.602 64.785 63.200 -0.028 0.000 0.967 57 S HN 1.025 nan 8.310 nan 0.000 0.484 58 A N 4.179 126.914 122.820 -0.141 0.000 1.972 58 A HA -0.043 4.277 4.320 -0.000 0.000 0.219 58 A C 1.506 179.065 177.584 -0.040 0.000 1.169 58 A CA 1.614 53.581 52.037 -0.116 0.000 0.635 58 A CB -0.775 18.086 19.000 -0.231 0.000 0.810 58 A HN 1.020 nan 8.150 nan 0.000 0.446 59 H N -1.881 117.217 119.070 0.047 0.000 2.476 59 H HA 0.170 4.726 4.556 -0.000 0.000 0.292 59 H C 2.279 177.623 175.328 0.027 0.000 1.019 59 H CA 0.511 56.581 56.048 0.036 0.000 1.330 59 H CB 0.191 29.952 29.762 -0.001 0.000 1.451 59 H HN 0.328 nan 8.280 nan 0.000 0.535 60 R N 0.627 121.198 120.500 0.118 0.000 2.161 60 R HA 0.021 4.361 4.340 -0.000 0.000 0.213 60 R C 0.492 176.816 176.300 0.039 0.000 1.055 60 R CA 1.485 57.625 56.100 0.066 0.000 0.996 60 R CB 0.377 30.701 30.300 0.040 0.000 0.901 60 R HN 0.224 nan 8.270 nan 0.000 0.456 61 T N -1.760 112.810 114.554 0.027 0.000 3.585 61 T HA 0.245 4.595 4.350 -0.000 0.000 0.252 61 T C -2.073 172.635 174.700 0.013 0.000 1.382 61 T CA -1.571 60.534 62.100 0.008 0.000 1.584 61 T CB 1.302 70.160 68.868 -0.016 0.000 0.892 61 T HN -0.119 nan 8.240 nan 0.000 0.671 62 P HA -0.082 nan 4.420 nan 0.000 0.216 62 P C 0.750 178.043 177.300 -0.010 0.000 1.150 62 P CA 1.128 64.274 63.100 0.076 0.000 0.837 62 P CB 0.313 32.093 31.700 0.133 0.000 0.786 63 D N -0.524 119.855 120.400 -0.034 0.000 2.183 63 D HA -0.096 4.544 4.640 -0.000 0.000 0.203 63 D C 2.227 178.449 176.300 -0.131 0.000 0.969 63 D CA 0.621 54.560 54.000 -0.101 0.000 0.842 63 D CB -0.361 40.405 40.800 -0.057 0.000 0.957 63 D HN 0.217 nan 8.370 nan 0.000 0.484 64 R N 0.578 121.032 120.500 -0.076 0.000 2.081 64 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 64 R C 2.238 178.503 176.300 -0.059 0.000 1.131 64 R CA 0.759 56.825 56.100 -0.057 0.000 0.960 64 R CB -0.274 30.001 30.300 -0.041 0.000 0.856 64 R HN 0.100 nan 8.270 nan 0.000 0.436 65 L N 0.825 122.002 121.223 -0.077 0.000 2.027 65 L HA -0.008 4.332 4.340 -0.000 0.000 0.206 65 L C 2.304 179.032 176.870 -0.236 0.000 1.074 65 L CA 2.149 56.962 54.840 -0.045 0.000 0.745 65 L CB -0.836 41.253 42.059 0.050 0.000 0.898 65 L HN 0.220 nan 8.230 nan 0.000 0.433 66 A N -0.559 121.852 122.820 -0.681 0.000 1.883 66 A HA -0.326 3.994 4.320 -0.000 0.000 0.217 66 A C 2.117 179.238 177.584 -0.772 0.000 1.186 66 A CA 2.159 53.286 52.037 -1.516 0.000 0.624 66 A CB -1.198 16.915 19.000 -1.478 0.000 0.822 66 A HN 0.622 nan 8.150 nan 0.000 0.444 67 D N -2.296 117.863 120.400 -0.401 0.000 2.117 67 D HA -0.203 4.437 4.640 -0.000 0.000 0.197 67 D C 1.768 177.990 176.300 -0.129 0.000 0.987 67 D CA 1.518 55.386 54.000 -0.221 0.000 0.829 67 D CB -0.287 40.436 40.800 -0.129 0.000 0.961 67 D HN 0.506 nan 8.370 nan 0.000 0.460 68 Y N 0.686 120.890 120.300 -0.160 0.000 2.128 68 Y HA -0.164 4.386 4.550 -0.000 0.000 0.284 68 Y C 2.186 178.055 175.900 -0.052 0.000 1.154 68 Y CA 2.147 60.197 58.100 -0.083 0.000 1.149 68 Y CB -0.616 37.810 38.460 -0.056 0.000 0.976 68 Y HN 0.057 nan 8.280 nan 0.000 0.505 69 A N 0.427 123.277 122.820 0.051 0.000 1.898 69 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 69 A C 2.301 179.887 177.584 0.004 0.000 1.181 69 A CA 1.556 53.642 52.037 0.083 0.000 0.620 69 A CB -0.589 18.591 19.000 0.301 0.000 0.819 69 A HN 0.511 nan 8.150 nan 0.000 0.442 70 R N -0.544 119.914 120.500 -0.070 0.000 2.083 70 R HA -0.118 4.222 4.340 -0.000 0.000 0.237 70 R C 2.236 178.494 176.300 -0.069 0.000 1.137 70 R CA 1.963 58.034 56.100 -0.049 0.000 0.951 70 R CB -0.680 29.546 30.300 -0.123 0.000 0.851 70 R HN 0.727 nan 8.270 nan 0.000 0.434 71 T N -2.308 112.168 114.554 -0.129 0.000 3.100 71 T HA 0.251 4.601 4.350 -0.000 0.000 0.253 71 T C 1.871 176.465 174.700 -0.176 0.000 1.118 71 T CA 0.472 62.492 62.100 -0.134 0.000 1.058 71 T CB 0.319 69.107 68.868 -0.134 0.000 0.953 71 T HN 0.191 nan 8.240 nan 0.000 0.515 72 A N 2.392 125.066 122.820 -0.243 0.000 1.869 72 A HA 0.063 4.383 4.320 -0.000 0.000 0.218 72 A C 2.835 180.339 177.584 -0.134 0.000 1.203 72 A CA 2.385 54.260 52.037 -0.270 0.000 0.638 72 A CB -1.628 17.224 19.000 -0.248 0.000 0.831 72 A HN 0.798 nan 8.150 nan 0.000 0.450 73 A N -0.507 122.266 122.820 -0.079 0.000 1.865 73 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 73 A C 1.901 179.457 177.584 -0.046 0.000 1.191 73 A CA 1.934 53.944 52.037 -0.045 0.000 0.623 73 A CB -0.785 18.200 19.000 -0.026 0.000 0.826 73 A HN 0.675 nan 8.150 nan 0.000 0.444 74 E N -0.625 119.544 120.200 -0.052 0.000 2.130 74 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 74 E C 2.099 178.670 176.600 -0.047 0.000 0.998 74 E CA 1.244 57.617 56.400 -0.045 0.000 0.806 74 E CB -0.190 29.482 29.700 -0.048 0.000 0.738 74 E HN 0.525 nan 8.360 nan 0.000 0.459 75 R N -0.739 119.721 120.500 -0.067 0.000 2.307 75 R HA 0.010 4.350 4.340 -0.000 0.000 0.199 75 R C 1.136 177.413 176.300 -0.039 0.000 1.000 75 R CA 0.565 56.629 56.100 -0.060 0.000 1.023 75 R CB 0.334 30.579 30.300 -0.092 0.000 0.908 75 R HN 0.317 nan 8.270 nan 0.000 0.473 76 G N 0.508 109.289 108.800 -0.032 0.000 2.176 76 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.232 76 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.232 76 G C 0.102 175.003 174.900 0.003 0.000 0.986 76 G CA -0.502 44.592 45.100 -0.010 0.000 0.643 76 G HN 0.132 nan 8.290 nan 0.000 0.522 77 L N 0.263 121.478 121.223 -0.012 0.000 2.426 77 L HA 0.337 4.677 4.340 -0.000 0.000 0.271 77 L C 1.386 178.272 176.870 0.027 0.000 1.169 77 L CA -0.221 54.625 54.840 0.010 0.000 0.836 77 L CB 0.714 42.763 42.059 -0.017 0.000 1.112 77 L HN 0.100 nan 8.230 nan 0.000 0.465 78 N N 0.587 119.322 118.700 0.058 0.000 2.510 78 N HA 0.145 4.885 4.740 -0.000 0.000 0.186 78 N C -0.683 174.874 175.510 0.078 0.000 1.051 78 N CA 0.361 53.458 53.050 0.079 0.000 0.877 78 N CB 0.774 39.345 38.487 0.140 0.000 1.183 78 N HN 0.263 nan 8.380 nan 0.000 0.443 79 V N 1.067 121.026 119.914 0.076 0.000 2.925 79 V HA 0.486 4.606 4.120 -0.000 0.000 0.311 79 V C -0.895 175.249 176.094 0.082 0.000 1.104 79 V CA -0.817 61.525 62.300 0.070 0.000 0.954 79 V CB 2.787 34.644 31.823 0.056 0.000 1.022 79 V HN -0.053 nan 8.190 nan 0.000 0.427 80 I N 4.226 124.849 120.570 0.089 0.000 2.433 80 I HA 0.520 4.690 4.170 -0.000 0.000 0.292 80 I C -0.863 175.308 176.117 0.091 0.000 1.001 80 I CA -0.457 60.917 61.300 0.122 0.000 1.119 80 I CB 1.993 40.093 38.000 0.168 0.000 1.289 80 I HN 0.415 nan 8.210 nan 0.000 0.438 81 I N 5.744 126.364 120.570 0.084 0.000 2.330 81 I HA 0.548 4.718 4.170 -0.000 0.000 0.289 81 I C 0.002 176.155 176.117 0.060 0.000 1.001 81 I CA -0.344 60.989 61.300 0.055 0.000 1.193 81 I CB 1.604 39.624 38.000 0.033 0.000 1.345 81 I HN 0.588 nan 8.210 nan 0.000 0.461 82 A N 4.924 127.775 122.820 0.052 0.000 2.330 82 A HA 0.861 5.181 4.320 -0.000 0.000 0.313 82 A C -0.186 177.420 177.584 0.036 0.000 1.124 82 A CA -0.517 51.546 52.037 0.043 0.000 0.774 82 A CB 1.410 20.441 19.000 0.052 0.000 1.198 82 A HN 0.785 nan 8.150 nan 0.000 0.465 83 G N 0.279 109.098 108.800 0.033 0.000 2.513 83 G HA2 0.839 4.799 3.960 -0.000 0.000 0.317 83 G HA3 0.839 4.799 3.960 -0.000 0.000 0.317 83 G C -0.586 174.329 174.900 0.026 0.000 1.277 83 G CA 0.047 45.167 45.100 0.033 0.000 0.955 83 G HN 1.819 nan 8.290 nan 0.000 0.484 84 A N 0.353 123.187 122.820 0.023 0.000 2.608 84 A HA 0.950 5.270 4.320 -0.000 0.000 0.292 84 A C -0.226 177.369 177.584 0.019 0.000 1.066 84 A CA -0.079 51.965 52.037 0.013 0.000 0.676 84 A CB 1.440 20.436 19.000 -0.008 0.000 1.277 84 A HN 1.819 nan 8.150 nan 0.000 0.413 85 G N -1.012 107.798 108.800 0.016 0.000 2.537 85 G HA2 0.818 4.778 3.960 -0.000 0.000 0.308 85 G HA3 0.818 4.778 3.960 -0.000 0.000 0.308 85 G C 0.578 175.489 174.900 0.018 0.000 1.237 85 G CA 0.261 45.373 45.100 0.020 0.000 0.968 85 G HN 2.474 nan 8.290 nan 0.000 0.481 86 G N -0.039 108.774 108.800 0.022 0.000 2.514 86 G HA2 0.242 4.202 3.960 -0.000 0.000 0.265 86 G HA3 0.242 4.202 3.960 -0.000 0.000 0.265 86 G C 0.837 175.753 174.900 0.026 0.000 1.150 86 G CA 0.452 45.564 45.100 0.020 0.000 0.959 86 G HN 2.128 nan 8.290 nan 0.000 0.556 87 A N 0.742 123.563 122.820 0.002 0.000 2.981 87 A HA 0.690 5.010 4.320 -0.000 0.000 0.280 87 A C 0.989 178.521 177.584 -0.087 0.000 1.743 87 A CA 1.449 53.474 52.037 -0.020 0.000 1.430 87 A CB -0.887 18.034 19.000 -0.132 0.000 1.085 87 A HN 2.355 nan 8.150 nan 0.000 0.597 88 A N 1.917 124.779 122.820 0.069 0.000 2.906 88 A HA 0.306 4.626 4.320 -0.000 0.000 0.289 88 A C 0.636 178.342 177.584 0.203 0.000 1.675 88 A CA -0.161 51.919 52.037 0.072 0.000 1.372 88 A CB -0.922 18.116 19.000 0.063 0.000 1.091 88 A HN 0.900 nan 8.150 nan 0.000 0.579 89 H N 1.466 120.535 119.070 -0.002 0.000 2.553 89 H HA -0.003 4.553 4.556 -0.000 0.000 0.265 89 H C 1.733 177.040 175.328 -0.034 0.000 0.964 89 H CA 0.033 56.079 56.048 -0.003 0.000 1.156 89 H CB 0.379 30.177 29.762 0.060 0.000 1.411 89 H HN 0.627 nan 8.280 nan 0.000 0.558 90 L N 2.426 123.675 121.223 0.044 0.000 1.990 90 L HA -0.103 4.237 4.340 -0.000 0.000 0.213 90 L C -0.924 175.988 176.870 0.069 0.000 1.072 90 L CA 1.896 56.754 54.840 0.030 0.000 0.755 90 L CB -0.930 41.122 42.059 -0.012 0.000 0.889 90 L HN 0.097 nan 8.230 nan 0.000 0.432 91 P HA -0.098 nan 4.420 nan 0.000 0.214 91 P C 1.654 178.989 177.300 0.059 0.000 1.163 91 P CA 1.859 64.996 63.100 0.062 0.000 0.883 91 P CB -0.443 31.287 31.700 0.049 0.000 0.788 92 G N -0.484 108.341 108.800 0.042 0.000 2.446 92 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 92 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 92 G C 1.430 176.323 174.900 -0.012 0.000 1.168 92 G CA 1.035 46.137 45.100 0.004 0.000 0.771 92 G HN 0.101 nan 8.290 nan 0.000 0.551 93 M N 0.191 119.802 119.600 0.017 0.000 2.296 93 M HA 0.022 4.502 4.480 -0.000 0.000 0.265 93 M C 2.641 179.028 176.300 0.145 0.000 1.064 93 M CA 0.348 55.644 55.300 -0.006 0.000 1.109 93 M CB -1.447 31.212 32.600 0.099 0.000 1.396 93 M HN 0.420 nan 8.290 nan 0.000 0.430 94 C N 0.647 120.071 119.300 0.207 0.000 2.453 94 C HA 0.001 4.461 4.460 -0.000 0.000 0.277 94 C C 2.912 178.031 174.990 0.214 0.000 1.262 94 C CA 1.311 60.501 59.018 0.287 0.000 1.718 94 C CB -1.087 26.784 27.740 0.218 0.000 2.031 94 C HN 0.579 nan 8.230 nan 0.000 0.480 95 A N 0.237 123.122 122.820 0.108 0.000 2.019 95 A HA 0.152 4.472 4.320 -0.000 0.000 0.219 95 A C 2.411 180.003 177.584 0.014 0.000 1.164 95 A CA 1.930 54.003 52.037 0.061 0.000 0.644 95 A CB -0.928 18.088 19.000 0.028 0.000 0.805 95 A HN 0.875 nan 8.150 nan 0.000 0.449 96 A N -1.755 121.026 122.820 -0.065 0.000 1.972 96 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 96 A C 1.835 179.287 177.584 -0.220 0.000 1.169 96 A CA 1.141 53.038 52.037 -0.233 0.000 0.635 96 A CB -0.510 18.197 19.000 -0.487 0.000 0.810 96 A HN 0.777 nan 8.150 nan 0.000 0.446 97 W N -0.879 120.434 121.300 0.022 0.000 3.177 97 W HA 0.272 4.932 4.660 0.000 0.000 0.309 97 W C 0.561 177.086 176.519 0.009 0.000 1.224 97 W CA 0.507 57.862 57.345 0.018 0.000 1.718 97 W CB -0.136 29.341 29.460 0.027 0.000 1.078 97 W HN 0.218 nan 8.180 nan 0.000 0.618 98 T N -0.200 114.475 114.554 0.201 0.000 2.907 98 T HA 0.402 4.752 4.350 -0.000 0.000 0.292 98 T C 0.578 175.320 174.700 0.070 0.000 1.043 98 T CA -0.340 61.831 62.100 0.119 0.000 1.003 98 T CB 1.940 70.870 68.868 0.103 0.000 1.084 98 T HN -0.298 nan 8.240 nan 0.000 0.483 99 R N 1.806 122.333 120.500 0.046 0.000 2.280 99 R HA 0.410 4.750 4.340 -0.000 0.000 0.195 99 R C 0.490 176.804 176.300 0.024 0.000 0.935 99 R CA 0.108 56.224 56.100 0.027 0.000 1.033 99 R CB -0.465 29.845 30.300 0.016 0.000 0.964 99 R HN 0.528 nan 8.270 nan 0.000 0.489 100 L N 1.702 122.944 121.223 0.031 0.000 2.473 100 L HA 0.188 4.528 4.340 -0.000 0.000 0.268 100 L C -1.866 175.029 176.870 0.042 0.000 1.215 100 L CA -1.839 53.021 54.840 0.033 0.000 0.823 100 L CB 0.099 42.179 42.059 0.036 0.000 1.099 100 L HN -0.136 nan 8.230 nan 0.000 0.483 101 P HA 0.126 nan 4.420 nan 0.000 0.276 101 P C -1.016 176.314 177.300 0.051 0.000 1.235 101 P CA -0.120 63.006 63.100 0.043 0.000 0.772 101 P CB 0.905 32.633 31.700 0.046 0.000 0.871 102 V N 5.242 125.185 119.914 0.048 0.000 2.448 102 V HA 0.350 4.470 4.120 -0.000 0.000 0.295 102 V C 0.075 176.194 176.094 0.042 0.000 1.025 102 V CA -0.564 61.770 62.300 0.056 0.000 0.859 102 V CB 1.390 33.253 31.823 0.066 0.000 0.988 102 V HN 0.354 nan 8.190 nan 0.000 0.431 103 L N 4.350 125.597 121.223 0.040 0.000 2.296 103 L HA 0.767 5.107 4.340 -0.000 0.000 0.286 103 L C 0.649 177.537 176.870 0.029 0.000 1.023 103 L CA -0.389 54.467 54.840 0.027 0.000 0.812 103 L CB 1.710 43.778 42.059 0.015 0.000 1.223 103 L HN 0.745 nan 8.230 nan 0.000 0.421 104 G N 2.374 111.188 108.800 0.024 0.000 2.372 104 G HA2 0.563 4.523 3.960 -0.000 0.000 0.323 104 G HA3 0.563 4.523 3.960 -0.000 0.000 0.323 104 G C -0.883 174.029 174.900 0.020 0.000 1.152 104 G CA -0.335 44.781 45.100 0.027 0.000 0.906 104 G HN 0.296 nan 8.290 nan 0.000 0.460 105 V N 4.376 124.303 119.914 0.022 0.000 2.334 105 V HA 0.297 4.417 4.120 -0.000 0.000 0.281 105 V C -2.178 173.928 176.094 0.020 0.000 1.016 105 V CA -1.652 60.657 62.300 0.016 0.000 0.832 105 V CB 1.932 33.765 31.823 0.017 0.000 0.999 105 V HN 0.583 nan 8.190 nan 0.000 0.439 106 P HA 0.186 nan 4.420 nan 0.000 0.276 106 P C -0.314 176.996 177.300 0.017 0.000 1.264 106 P CA 0.015 63.127 63.100 0.020 0.000 0.769 106 P CB 0.756 32.467 31.700 0.017 0.000 0.840 107 V N 3.927 123.853 119.914 0.021 0.000 2.583 107 V HA 0.065 4.185 4.120 -0.000 0.000 0.287 107 V C 0.990 177.095 176.094 0.017 0.000 1.051 107 V CA -0.371 61.941 62.300 0.021 0.000 1.010 107 V CB 0.590 32.429 31.823 0.027 0.000 0.988 107 V HN 0.543 nan 8.190 nan 0.000 0.478 108 E N 3.241 123.449 120.200 0.013 0.000 2.406 108 E HA 0.111 4.461 4.350 -0.000 0.000 0.258 108 E C 0.232 176.840 176.600 0.014 0.000 1.043 108 E CA -0.290 56.117 56.400 0.011 0.000 0.929 108 E CB 0.520 30.224 29.700 0.006 0.000 0.969 108 E HN 0.861 nan 8.360 nan 0.000 0.462 109 S N 4.032 119.740 115.700 0.014 0.000 2.632 109 S HA 0.198 4.668 4.470 -0.000 0.000 0.271 109 S C 1.055 175.663 174.600 0.012 0.000 1.260 109 S CA -0.858 57.351 58.200 0.015 0.000 1.010 109 S CB 2.084 65.293 63.200 0.015 0.000 0.965 109 S HN 0.705 nan 8.310 nan 0.000 0.534 110 R N 0.780 121.288 120.500 0.012 0.000 2.082 110 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 110 R C 2.263 178.568 176.300 0.009 0.000 1.136 110 R CA 1.731 57.838 56.100 0.011 0.000 0.935 110 R CB -1.103 29.204 30.300 0.011 0.000 0.842 110 R HN 0.854 nan 8.270 nan 0.000 0.430 111 A N 0.916 123.741 122.820 0.009 0.000 1.840 111 A HA -0.017 4.303 4.320 -0.000 0.000 0.214 111 A C 2.041 179.630 177.584 0.008 0.000 1.198 111 A CA 0.949 52.991 52.037 0.008 0.000 0.608 111 A CB -0.393 18.611 19.000 0.007 0.000 0.839 111 A HN 0.361 nan 8.150 nan 0.000 0.443 112 L N -0.806 120.423 121.223 0.009 0.000 2.629 112 L HA 0.064 4.404 4.340 -0.000 0.000 0.230 112 L C -0.003 176.873 176.870 0.010 0.000 1.151 112 L CA -0.109 54.736 54.840 0.010 0.000 0.924 112 L CB -0.115 41.952 42.059 0.012 0.000 1.137 112 L HN 0.249 nan 8.230 nan 0.000 0.457 113 K N 0.511 120.916 120.400 0.009 0.000 3.016 113 K HA -0.250 4.070 4.320 -0.000 0.000 0.262 113 K C 1.091 177.696 176.600 0.008 0.000 1.043 113 K CA 0.803 57.094 56.287 0.007 0.000 0.761 113 K CB -2.299 30.203 32.500 0.005 0.000 1.230 113 K HN 0.672 nan 8.250 nan 0.000 0.485 114 G N -0.531 108.276 108.800 0.012 0.000 2.176 114 G HA2 -0.419 3.541 3.960 -0.000 0.000 0.253 114 G HA3 -0.419 3.541 3.960 -0.000 0.000 0.253 114 G C 0.726 175.635 174.900 0.015 0.000 0.979 114 G CA 0.730 45.838 45.100 0.014 0.000 0.641 114 G HN 0.345 nan 8.290 nan 0.000 0.530 115 M N 1.872 121.480 119.600 0.014 0.000 2.175 115 M HA 0.092 4.572 4.480 -0.000 0.000 0.264 115 M C 2.112 178.425 176.300 0.022 0.000 1.063 115 M CA 2.646 57.955 55.300 0.015 0.000 1.119 115 M CB -0.396 32.211 32.600 0.012 0.000 1.377 115 M HN 0.364 nan 8.290 nan 0.000 0.415 116 D N -1.208 119.206 120.400 0.024 0.000 2.117 116 D HA -0.088 4.552 4.640 -0.000 0.000 0.198 116 D C 1.681 178.007 176.300 0.043 0.000 0.982 116 D CA 1.707 55.727 54.000 0.034 0.000 0.828 116 D CB -1.077 39.742 40.800 0.031 0.000 0.967 116 D HN 0.360 nan 8.370 nan 0.000 0.464 117 S N 0.529 116.251 115.700 0.037 0.000 2.359 117 S HA -0.135 4.335 4.470 -0.000 0.000 0.224 117 S C 1.827 176.451 174.600 0.041 0.000 1.035 117 S CA 0.996 59.220 58.200 0.041 0.000 1.018 117 S CB -0.551 62.667 63.200 0.029 0.000 0.876 117 S HN 0.266 nan 8.310 nan 0.000 0.448 118 L N 2.052 123.293 121.223 0.030 0.000 1.989 118 L HA -0.022 4.318 4.340 -0.000 0.000 0.211 118 L C 2.029 178.916 176.870 0.029 0.000 1.071 118 L CA 1.704 56.559 54.840 0.025 0.000 0.749 118 L CB -0.796 41.274 42.059 0.017 0.000 0.890 118 L HN 0.286 nan 8.230 nan 0.000 0.431 119 L N -1.064 120.177 121.223 0.030 0.000 2.131 119 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 119 L C 2.404 179.297 176.870 0.039 0.000 1.092 119 L CA 1.226 56.083 54.840 0.029 0.000 0.759 119 L CB -0.714 41.362 42.059 0.027 0.000 0.903 119 L HN 0.251 nan 8.230 nan 0.000 0.435 120 S N -0.159 115.580 115.700 0.064 0.000 2.423 120 S HA -0.032 4.438 4.470 -0.000 0.000 0.231 120 S C 1.861 176.507 174.600 0.078 0.000 1.014 120 S CA 1.048 59.308 58.200 0.101 0.000 0.965 120 S CB -0.039 63.270 63.200 0.181 0.000 0.785 120 S HN 0.325 nan 8.310 nan 0.000 0.495 121 I N -0.534 120.071 120.570 0.057 0.000 2.685 121 I HA 0.049 4.219 4.170 -0.000 0.000 0.251 121 I C 2.204 178.334 176.117 0.022 0.000 1.102 121 I CA 0.381 61.706 61.300 0.042 0.000 1.442 121 I CB -0.320 37.704 38.000 0.041 0.000 1.194 121 I HN 0.107 nan 8.210 nan 0.000 0.448 122 V N 0.915 120.840 119.914 0.019 0.000 2.427 122 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 122 V C 1.716 177.812 176.094 0.004 0.000 1.051 122 V CA 1.527 63.833 62.300 0.010 0.000 1.048 122 V CB -0.366 31.463 31.823 0.010 0.000 0.666 122 V HN 0.406 nan 8.190 nan 0.000 0.456 123 Q N 0.323 120.125 119.800 0.004 0.000 2.283 123 Q HA 0.128 4.468 4.340 -0.000 0.000 0.223 123 Q C 0.175 176.167 176.000 -0.014 0.000 0.918 123 Q CA 0.103 55.904 55.803 -0.004 0.000 0.952 123 Q CB -0.347 28.391 28.738 -0.001 0.000 1.030 123 Q HN 0.470 nan 8.270 nan 0.000 0.452 124 M N 1.573 121.164 119.600 -0.015 0.000 2.238 124 M HA 0.142 4.622 4.480 -0.000 0.000 0.350 124 M C -1.785 174.500 176.300 -0.026 0.000 1.321 124 M CA -1.568 53.716 55.300 -0.026 0.000 1.097 124 M CB -0.504 32.082 32.600 -0.023 0.000 1.713 124 M HN -0.047 nan 8.290 nan 0.000 0.455 125 P HA 0.196 nan 4.420 nan 0.000 0.272 125 P C 0.158 177.442 177.300 -0.027 0.000 1.240 125 P CA -0.335 62.748 63.100 -0.029 0.000 0.791 125 P CB 0.386 32.065 31.700 -0.036 0.000 0.978 126 G N -0.406 108.380 108.800 -0.022 0.000 2.353 126 G HA2 0.348 4.308 3.960 -0.000 0.000 0.239 126 G HA3 0.348 4.308 3.960 -0.000 0.000 0.239 126 G C 0.869 175.754 174.900 -0.024 0.000 1.295 126 G CA 0.311 45.399 45.100 -0.020 0.000 0.884 126 G HN 0.843 nan 8.290 nan 0.000 0.537 127 G N -0.182 108.605 108.800 -0.022 0.000 2.436 127 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.204 127 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.204 127 G C 0.043 174.926 174.900 -0.029 0.000 1.026 127 G CA 0.192 45.276 45.100 -0.026 0.000 0.658 127 G HN 1.544 nan 8.290 nan 0.000 0.499 128 V N 3.939 123.833 119.914 -0.033 0.000 2.385 128 V HA 0.517 4.637 4.120 -0.000 0.000 0.277 128 V C -2.061 174.019 176.094 -0.023 0.000 1.012 128 V CA -0.981 61.298 62.300 -0.034 0.000 0.832 128 V CB 1.881 33.669 31.823 -0.058 0.000 1.028 128 V HN 0.360 nan 8.190 nan 0.000 0.436 129 P HA 0.546 nan 4.420 nan 0.000 0.279 129 P C -1.088 176.215 177.300 0.004 0.000 1.252 129 P CA -0.429 62.669 63.100 -0.004 0.000 0.811 129 P CB 2.536 34.236 31.700 0.000 0.000 1.035 130 V N 1.090 121.008 119.914 0.007 0.000 2.532 130 V HA 0.385 4.505 4.120 -0.000 0.000 0.294 130 V C 0.560 176.662 176.094 0.013 0.000 1.036 130 V CA -0.668 61.641 62.300 0.015 0.000 0.876 130 V CB 1.735 33.568 31.823 0.016 0.000 1.012 130 V HN 0.818 nan 8.190 nan 0.000 0.432 131 G N 2.906 111.714 108.800 0.015 0.000 2.372 131 G HA2 0.442 4.402 3.960 -0.000 0.000 0.286 131 G HA3 0.442 4.402 3.960 -0.000 0.000 0.286 131 G C 0.113 175.019 174.900 0.010 0.000 1.153 131 G CA 0.053 45.160 45.100 0.011 0.000 0.985 131 G HN 0.586 nan 8.290 nan 0.000 0.429 132 T N 3.969 118.527 114.554 0.008 0.000 2.837 132 T HA 0.488 4.838 4.350 -0.000 0.000 0.285 132 T C 0.278 174.980 174.700 0.003 0.000 0.984 132 T CA -0.570 61.535 62.100 0.008 0.000 1.049 132 T CB 1.572 70.445 68.868 0.010 0.000 0.947 132 T HN 0.100 nan 8.240 nan 0.000 0.472 133 L N 1.507 122.731 121.223 0.001 0.000 2.347 133 L HA 0.737 5.077 4.340 -0.000 0.000 0.268 133 L C 0.972 177.839 176.870 -0.004 0.000 1.019 133 L CA -1.119 53.718 54.840 -0.005 0.000 0.806 133 L CB 0.565 42.617 42.059 -0.011 0.000 1.339 133 L HN 0.772 nan 8.230 nan 0.000 0.463 134 A N 0.456 123.271 122.820 -0.009 0.000 2.492 134 A HA 0.251 4.571 4.320 -0.000 0.000 0.236 134 A C 0.288 177.867 177.584 -0.010 0.000 1.078 134 A CA -0.168 51.864 52.037 -0.010 0.000 0.773 134 A CB -0.302 18.689 19.000 -0.015 0.000 1.023 134 A HN 0.549 nan 8.150 nan 0.000 0.504 135 I N 1.632 122.197 120.570 -0.007 0.000 2.648 135 I HA 0.370 4.540 4.170 -0.000 0.000 0.284 135 I C 1.293 177.401 176.117 -0.015 0.000 1.153 135 I CA 1.606 62.902 61.300 -0.005 0.000 1.426 135 I CB -0.389 37.610 38.000 -0.002 0.000 1.381 135 I HN 1.172 nan 8.210 nan 0.000 0.571 136 G N 4.190 112.984 108.800 -0.011 0.000 2.632 136 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.224 136 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.224 136 G C 0.683 175.558 174.900 -0.042 0.000 1.341 136 G CA 0.026 45.114 45.100 -0.022 0.000 0.880 136 G HN 0.899 nan 8.290 nan 0.000 0.566 137 A N -0.947 121.820 122.820 -0.089 0.000 1.917 137 A HA 0.037 4.357 4.320 -0.000 0.000 0.219 137 A C 2.821 180.280 177.584 -0.209 0.000 1.182 137 A CA 3.352 55.257 52.037 -0.220 0.000 0.633 137 A CB -0.917 17.756 19.000 -0.546 0.000 0.819 137 A HN 1.607 nan 8.150 nan 0.000 0.448 138 S N -0.669 114.943 115.700 -0.147 0.000 2.368 138 S HA -0.072 4.398 4.470 -0.000 0.000 0.225 138 S C 2.062 176.626 174.600 -0.061 0.000 1.030 138 S CA 1.200 59.343 58.200 -0.096 0.000 0.999 138 S CB -0.645 62.517 63.200 -0.063 0.000 0.844 138 S HN 0.799 nan 8.310 nan 0.000 0.459 139 G N 1.117 109.890 108.800 -0.046 0.000 2.408 139 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.217 139 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.217 139 G C 1.555 176.439 174.900 -0.027 0.000 1.150 139 G CA 0.867 45.950 45.100 -0.029 0.000 0.776 139 G HN 0.566 nan 8.290 nan 0.000 0.542 140 A N 0.831 123.638 122.820 -0.021 0.000 1.877 140 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 140 A C 2.210 179.781 177.584 -0.020 0.000 1.186 140 A CA 2.160 54.195 52.037 -0.004 0.000 0.620 140 A CB -0.457 18.563 19.000 0.034 0.000 0.822 140 A HN 0.400 nan 8.150 nan 0.000 0.443 141 K N -0.556 119.827 120.400 -0.028 0.000 2.057 141 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 141 K C 1.541 178.086 176.600 -0.091 0.000 1.049 141 K CA 1.655 57.914 56.287 -0.047 0.000 0.931 141 K CB -0.200 32.278 32.500 -0.037 0.000 0.714 141 K HN 0.401 nan 8.250 nan 0.000 0.440 142 N N 0.563 119.221 118.700 -0.070 0.000 2.331 142 N HA -0.076 4.664 4.740 -0.000 0.000 0.180 142 N C 1.467 176.930 175.510 -0.079 0.000 1.019 142 N CA 1.054 54.057 53.050 -0.078 0.000 0.881 142 N CB -0.169 38.291 38.487 -0.045 0.000 0.972 142 N HN 0.302 nan 8.380 nan 0.000 0.435 143 A N 0.805 123.589 122.820 -0.061 0.000 1.898 143 A HA 0.072 4.392 4.320 -0.000 0.000 0.216 143 A C 2.320 179.858 177.584 -0.076 0.000 1.181 143 A CA 1.697 53.704 52.037 -0.050 0.000 0.620 143 A CB -0.668 18.317 19.000 -0.026 0.000 0.819 143 A HN 0.283 nan 8.150 nan 0.000 0.442 144 A N -0.372 122.384 122.820 -0.106 0.000 1.898 144 A HA 0.030 4.350 4.320 -0.000 0.000 0.216 144 A C 2.147 179.615 177.584 -0.194 0.000 1.181 144 A CA 1.362 53.309 52.037 -0.150 0.000 0.620 144 A CB -0.538 18.357 19.000 -0.175 0.000 0.819 144 A HN 0.449 nan 8.150 nan 0.000 0.442 145 L N -1.066 120.018 121.223 -0.232 0.000 2.093 145 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 145 L C 2.501 179.264 176.870 -0.178 0.000 1.085 145 L CA 0.863 55.531 54.840 -0.287 0.000 0.755 145 L CB -0.361 41.496 42.059 -0.336 0.000 0.904 145 L HN 0.446 nan 8.230 nan 0.000 0.435 146 L N -0.020 121.130 121.223 -0.121 0.000 2.056 146 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 146 L C 2.606 179.435 176.870 -0.070 0.000 1.078 146 L CA 1.945 56.739 54.840 -0.077 0.000 0.749 146 L CB -0.747 41.283 42.059 -0.048 0.000 0.901 146 L HN 0.129 nan 8.230 nan 0.000 0.433 147 A N -0.481 122.295 122.820 -0.073 0.000 1.933 147 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 147 A C 2.446 179.979 177.584 -0.085 0.000 1.175 147 A CA 1.797 53.800 52.037 -0.057 0.000 0.628 147 A CB -1.096 17.872 19.000 -0.053 0.000 0.814 147 A HN 0.560 nan 8.150 nan 0.000 0.444 148 A N 0.386 123.132 122.820 -0.124 0.000 1.877 148 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 148 A C 2.520 180.021 177.584 -0.139 0.000 1.186 148 A CA 2.372 54.322 52.037 -0.144 0.000 0.620 148 A CB -1.072 17.815 19.000 -0.189 0.000 0.822 148 A HN 1.069 nan 8.150 nan 0.000 0.443 149 S N -0.174 115.455 115.700 -0.119 0.000 2.419 149 S HA -0.095 4.375 4.470 -0.000 0.000 0.233 149 S C 1.822 176.362 174.600 -0.101 0.000 1.016 149 S CA 1.408 59.551 58.200 -0.096 0.000 0.974 149 S CB -0.670 62.491 63.200 -0.065 0.000 0.786 149 S HN 0.483 nan 8.310 nan 0.000 0.492 150 I N 1.000 121.515 120.570 -0.092 0.000 2.277 150 I HA -0.053 4.117 4.170 -0.000 0.000 0.243 150 I C 2.375 178.329 176.117 -0.272 0.000 1.094 150 I CA 0.971 62.235 61.300 -0.060 0.000 1.393 150 I CB -0.304 37.710 38.000 0.023 0.000 1.078 150 I HN 0.267 nan 8.210 nan 0.000 0.417 151 L N 0.630 121.666 121.223 -0.313 0.000 2.131 151 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 151 L C 2.753 179.202 176.870 -0.701 0.000 1.092 151 L CA 1.116 55.619 54.840 -0.562 0.000 0.759 151 L CB -0.694 41.228 42.059 -0.229 0.000 0.903 151 L HN 0.231 nan 8.230 nan 0.000 0.435 152 A N 0.067 122.651 122.820 -0.393 0.000 2.070 152 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 152 A C 2.215 179.635 177.584 -0.274 0.000 1.159 152 A CA 1.094 52.972 52.037 -0.265 0.000 0.656 152 A CB -0.599 18.313 19.000 -0.146 0.000 0.800 152 A HN 0.400 nan 8.150 nan 0.000 0.453 153 L N -1.824 119.176 121.223 -0.372 0.000 2.191 153 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 153 L C 1.536 178.423 176.870 0.027 0.000 1.103 153 L CA 1.232 56.002 54.840 -0.117 0.000 0.769 153 L CB -0.433 41.686 42.059 0.100 0.000 0.908 153 L HN 0.799 nan 8.230 nan 0.000 0.438 154 Y N -3.978 116.324 120.300 0.003 0.000 2.675 154 Y HA 0.389 4.939 4.550 -0.000 0.000 0.248 154 Y C 0.395 176.298 175.900 0.005 0.000 1.161 154 Y CA -0.895 57.207 58.100 0.004 0.000 1.203 154 Y CB -0.040 38.422 38.460 0.003 0.000 1.262 154 Y HN -0.057 nan 8.280 nan 0.000 0.544 155 N N 2.095 120.740 118.700 -0.091 0.000 2.664 155 N HA 0.292 5.032 4.740 -0.000 0.000 0.257 155 N C -2.565 172.919 175.510 -0.044 0.000 1.108 155 N CA -2.304 50.716 53.050 -0.049 0.000 0.822 155 N CB 1.835 40.271 38.487 -0.086 0.000 1.199 155 N HN -0.088 nan 8.380 nan 0.000 0.529 156 P HA -0.115 nan 4.420 nan 0.000 0.216 156 P C 1.025 178.321 177.300 -0.006 0.000 1.153 156 P CA 1.480 64.577 63.100 -0.005 0.000 0.858 156 P CB 0.385 32.091 31.700 0.009 0.000 0.789 157 A N -0.740 122.079 122.820 -0.002 0.000 1.877 157 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 157 A C 2.142 179.725 177.584 -0.003 0.000 1.186 157 A CA 1.603 53.642 52.037 0.002 0.000 0.620 157 A CB -1.655 17.349 19.000 0.007 0.000 0.822 157 A HN 0.181 nan 8.150 nan 0.000 0.443 158 L N -0.237 120.975 121.223 -0.019 0.000 2.093 158 L HA 0.011 4.351 4.340 -0.000 0.000 0.208 158 L C 2.605 179.455 176.870 -0.033 0.000 1.085 158 L CA 2.102 56.924 54.840 -0.030 0.000 0.755 158 L CB -0.870 41.153 42.059 -0.059 0.000 0.904 158 L HN 0.334 nan 8.230 nan 0.000 0.435 159 A N -0.273 122.522 122.820 -0.042 0.000 1.908 159 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 159 A C 2.457 180.038 177.584 -0.004 0.000 1.181 159 A CA 2.000 54.016 52.037 -0.034 0.000 0.627 159 A CB -1.171 17.809 19.000 -0.034 0.000 0.818 159 A HN 0.598 nan 8.150 nan 0.000 0.445 160 A N -0.433 122.390 122.820 0.004 0.000 1.898 160 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 160 A C 2.240 179.845 177.584 0.035 0.000 1.181 160 A CA 1.321 53.369 52.037 0.019 0.000 0.620 160 A CB -0.420 18.589 19.000 0.016 0.000 0.819 160 A HN 0.540 nan 8.150 nan 0.000 0.442 161 R N -1.157 119.364 120.500 0.035 0.000 2.115 161 R HA -0.067 4.273 4.340 -0.000 0.000 0.230 161 R C 2.037 178.398 176.300 0.102 0.000 1.111 161 R CA 1.290 57.428 56.100 0.062 0.000 0.976 161 R CB -0.491 29.838 30.300 0.049 0.000 0.870 161 R HN 0.487 nan 8.270 nan 0.000 0.445 162 L N 1.468 122.729 121.223 0.062 0.000 2.072 162 L HA -0.130 4.210 4.340 -0.000 0.000 0.205 162 L C 2.240 179.192 176.870 0.137 0.000 1.079 162 L CA 1.885 56.771 54.840 0.077 0.000 0.752 162 L CB -0.451 41.603 42.059 -0.008 0.000 0.906 162 L HN 0.015 nan 8.230 nan 0.000 0.436 163 E N -0.751 119.500 120.200 0.086 0.000 2.085 163 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 163 E C 1.965 178.621 176.600 0.093 0.000 0.994 163 E CA 2.220 58.667 56.400 0.078 0.000 0.801 163 E CB -0.564 29.163 29.700 0.044 0.000 0.743 163 E HN 0.503 nan 8.360 nan 0.000 0.453 164 T N -0.372 114.237 114.554 0.093 0.000 2.746 164 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 164 T C 1.225 175.978 174.700 0.089 0.000 1.039 164 T CA 1.371 63.514 62.100 0.072 0.000 1.142 164 T CB -0.673 68.234 68.868 0.064 0.000 0.866 164 T HN 0.434 nan 8.240 nan 0.000 0.444 165 W N 2.256 123.551 121.300 -0.009 0.000 2.335 165 W HA -0.137 4.523 4.660 -0.000 0.000 0.311 165 W C 2.398 178.911 176.519 -0.010 0.000 1.213 165 W CA 0.949 58.289 57.345 -0.010 0.000 1.274 165 W CB 0.017 29.470 29.460 -0.012 0.000 1.148 165 W HN -0.050 nan 8.180 nan 0.000 0.498 166 R N 0.095 120.816 120.500 0.369 0.000 2.075 166 R HA -0.094 4.246 4.340 -0.000 0.000 0.232 166 R C 2.210 178.528 176.300 0.030 0.000 1.126 166 R CA 1.567 57.815 56.100 0.246 0.000 0.963 166 R CB -1.646 28.781 30.300 0.212 0.000 0.858 166 R HN 0.329 nan 8.270 nan 0.000 0.435 167 A N 1.097 123.926 122.820 0.014 0.000 1.933 167 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 167 A C 2.171 179.703 177.584 -0.086 0.000 1.175 167 A CA 1.046 53.068 52.037 -0.025 0.000 0.628 167 A CB -0.431 18.564 19.000 -0.008 0.000 0.814 167 A HN 0.213 nan 8.150 nan 0.000 0.444 168 L N -0.151 120.982 121.223 -0.150 0.000 2.109 168 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 168 L C 2.514 179.218 176.870 -0.277 0.000 1.086 168 L CA 2.538 57.250 54.840 -0.213 0.000 0.760 168 L CB -0.740 41.155 42.059 -0.273 0.000 0.910 168 L HN 0.624 nan 8.230 nan 0.000 0.437 169 Q N -1.180 118.383 119.800 -0.396 0.000 2.061 169 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 169 Q C 1.867 177.761 176.000 -0.178 0.000 0.984 169 Q CA 2.654 58.233 55.803 -0.373 0.000 0.846 169 Q CB -0.216 28.273 28.738 -0.414 0.000 0.902 169 Q HN 0.535 nan 8.270 nan 0.000 0.421 170 T N 0.643 115.128 114.554 -0.115 0.000 2.708 170 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 170 T C 1.808 176.469 174.700 -0.065 0.000 1.037 170 T CA 1.398 63.460 62.100 -0.064 0.000 1.146 170 T CB -0.456 68.392 68.868 -0.034 0.000 0.865 170 T HN 0.503 nan 8.240 nan 0.000 0.435 171 A N 1.132 123.908 122.820 -0.074 0.000 1.969 171 A HA -0.043 4.277 4.320 -0.000 0.000 0.218 171 A C 2.498 180.041 177.584 -0.069 0.000 1.169 171 A CA 1.647 53.646 52.037 -0.063 0.000 0.635 171 A CB -0.577 18.386 19.000 -0.062 0.000 0.810 171 A HN 0.441 nan 8.150 nan 0.000 0.445 172 S N -0.564 115.080 115.700 -0.093 0.000 2.489 172 S HA 0.064 4.534 4.470 -0.000 0.000 0.228 172 S C 0.655 175.213 174.600 -0.070 0.000 0.995 172 S CA 0.110 58.257 58.200 -0.089 0.000 0.934 172 S CB -0.252 62.874 63.200 -0.123 0.000 0.771 172 S HN 0.266 nan 8.310 nan 0.000 0.522 173 V N 4.546 124.421 119.914 -0.065 0.000 2.493 173 V HA 0.077 4.197 4.120 -0.000 0.000 0.292 173 V C -1.930 174.141 176.094 -0.037 0.000 1.016 173 V CA -1.258 61.013 62.300 -0.048 0.000 1.097 173 V CB -0.436 31.363 31.823 -0.040 0.000 0.947 173 V HN 0.213 nan 8.190 nan 0.000 0.479 174 P HA 0.164 nan 4.420 nan 0.000 0.270 174 P C 0.674 177.961 177.300 -0.022 0.000 1.223 174 P CA -0.265 62.819 63.100 -0.026 0.000 0.785 174 P CB 0.493 32.179 31.700 -0.023 0.000 0.923 175 N N -0.751 117.938 118.700 -0.019 0.000 2.415 175 N HA 0.002 4.742 4.740 -0.000 0.000 0.176 175 N C 0.203 175.705 175.510 -0.013 0.000 1.042 175 N CA 0.666 53.707 53.050 -0.016 0.000 0.902 175 N CB 0.107 38.585 38.487 -0.014 0.000 0.986 175 N HN 0.519 nan 8.380 nan 0.000 0.447 176 S N 0.308 116.000 115.700 -0.013 0.000 2.556 176 S HA 0.571 5.041 4.470 -0.000 0.000 0.271 176 S C -2.949 171.644 174.600 -0.012 0.000 1.135 176 S CA -1.129 57.064 58.200 -0.011 0.000 0.858 176 S CB 2.305 65.499 63.200 -0.010 0.000 1.114 176 S HN -0.099 nan 8.310 nan 0.000 0.468 177 P HA 0.423 nan 4.420 nan 0.000 0.274 177 P C -0.505 176.789 177.300 -0.010 0.000 1.231 177 P CA -0.509 62.585 63.100 -0.010 0.000 0.790 177 P CB 0.400 32.094 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