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 2b6x_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAAI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.786 176.300 -0.857 0.000 1.140 1 M CA 0.000 54.785 55.300 -0.859 0.000 0.988 1 M CB 0.000 31.682 32.600 -1.530 0.000 1.302 2 N N 1.993 120.257 118.700 -0.727 0.000 3.243 2 N HA 0.482 5.221 4.740 -0.001 0.000 0.280 2 N C -0.118 175.229 175.510 -0.272 0.000 1.545 2 N CA -0.658 52.197 53.050 -0.324 0.000 0.854 2 N CB 0.264 38.719 38.487 -0.053 0.000 1.612 2 N HN 0.613 nan 8.380 nan 0.000 0.577 3 I N -0.422 120.104 120.570 -0.073 0.000 2.264 3 I HA -0.010 4.159 4.170 -0.001 0.000 0.248 3 I C 1.065 177.024 176.117 -0.264 0.000 1.111 3 I CA 1.440 62.636 61.300 -0.174 0.000 1.382 3 I CB -0.502 37.349 38.000 -0.247 0.000 1.060 3 I HN 0.592 nan 8.210 nan 0.000 0.418 4 F N 0.964 120.841 119.950 -0.120 0.000 2.113 4 F HA -0.137 4.390 4.527 -0.001 0.000 0.297 4 F C 2.509 178.353 175.800 0.074 0.000 1.103 4 F CA 1.799 59.785 58.000 -0.024 0.000 1.248 4 F CB -0.776 38.185 39.000 -0.066 0.000 0.999 4 F HN 0.096 nan 8.300 nan 0.000 0.475 5 E N -0.163 120.089 120.200 0.087 0.000 2.110 5 E HA -0.250 4.099 4.350 -0.001 0.000 0.193 5 E C 2.192 178.711 176.600 -0.136 0.000 0.988 5 E CA 1.239 57.614 56.400 -0.042 0.000 0.804 5 E CB -0.272 29.332 29.700 -0.161 0.000 0.745 5 E HN 0.424 nan 8.360 nan 0.000 0.458 6 M N 0.720 120.150 119.600 -0.285 0.000 2.059 6 M HA -0.188 4.292 4.480 -0.001 0.000 0.259 6 M C 2.158 178.350 176.300 -0.180 0.000 1.072 6 M CA 1.557 56.594 55.300 -0.438 0.000 1.117 6 M CB -0.034 32.262 32.600 -0.507 0.000 1.320 6 M HN 0.121 nan 8.290 nan 0.000 0.408 7 L N -0.207 120.947 121.223 -0.115 0.000 2.131 7 L HA -0.216 4.124 4.340 -0.001 0.000 0.210 7 L C 2.626 179.431 176.870 -0.109 0.000 1.092 7 L CA 1.099 55.876 54.840 -0.105 0.000 0.759 7 L CB -0.632 41.310 42.059 -0.194 0.000 0.903 7 L HN 0.347 nan 8.230 nan 0.000 0.435 8 R N 0.835 121.297 120.500 -0.064 0.000 2.096 8 R HA -0.141 4.199 4.340 -0.001 0.000 0.235 8 R C 2.012 178.269 176.300 -0.073 0.000 1.127 8 R CA 1.602 57.608 56.100 -0.156 0.000 0.968 8 R CB -0.506 29.754 30.300 -0.067 0.000 0.861 8 R HN 0.275 nan 8.270 nan 0.000 0.440 9 I N 0.417 120.985 120.570 -0.004 0.000 2.202 9 I HA -0.248 3.921 4.170 -0.001 0.000 0.242 9 I C 1.460 177.623 176.117 0.076 0.000 1.091 9 I CA 1.608 62.944 61.300 0.061 0.000 1.368 9 I CB -0.293 37.814 38.000 0.178 0.000 1.058 9 I HN 0.183 nan 8.210 nan 0.000 0.410 10 D N 0.263 120.728 120.400 0.109 0.000 2.183 10 D HA -0.116 4.523 4.640 -0.001 0.000 0.203 10 D C 2.077 178.421 176.300 0.073 0.000 0.969 10 D CA 1.018 55.090 54.000 0.119 0.000 0.842 10 D CB -0.029 40.874 40.800 0.173 0.000 0.957 10 D HN 0.342 nan 8.370 nan 0.000 0.484 11 E N -0.039 120.177 120.200 0.027 0.000 2.307 11 E HA 0.222 4.571 4.350 -0.001 0.000 0.195 11 E C 1.372 177.975 176.600 0.005 0.000 0.975 11 E CA 0.491 56.923 56.400 0.054 0.000 0.878 11 E CB 0.805 30.540 29.700 0.058 0.000 0.845 11 E HN 0.185 nan 8.360 nan 0.000 0.488 12 G N 1.544 110.312 108.800 -0.053 0.000 2.741 12 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.222 12 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.222 12 G C -0.914 173.923 174.900 -0.106 0.000 1.364 12 G CA -0.125 44.926 45.100 -0.083 0.000 0.866 12 G HN 0.204 nan 8.290 nan 0.000 0.555 13 L N -0.406 120.753 121.223 -0.108 0.000 2.470 13 L HA 0.889 5.228 4.340 -0.001 0.000 0.268 13 L C -0.238 176.576 176.870 -0.093 0.000 0.964 13 L CA -0.600 54.192 54.840 -0.081 0.000 0.839 13 L CB 1.800 43.816 42.059 -0.071 0.000 1.276 13 L HN 0.843 nan 8.230 nan 0.000 0.403 14 R N 5.184 125.651 120.500 -0.055 0.000 2.574 14 R HA 0.495 4.834 4.340 -0.001 0.000 0.288 14 R C -0.073 176.286 176.300 0.098 0.000 1.004 14 R CA -0.724 55.345 56.100 -0.052 0.000 0.895 14 R CB 1.937 32.059 30.300 -0.296 0.000 1.191 14 R HN 0.708 nan 8.270 nan 0.000 0.444 15 L N 1.394 122.658 121.223 0.068 0.000 2.592 15 L HA 0.176 4.515 4.340 -0.001 0.000 0.227 15 L C 0.420 177.346 176.870 0.093 0.000 1.127 15 L CA 0.384 55.269 54.840 0.076 0.000 0.884 15 L CB -0.137 41.946 42.059 0.040 0.000 1.065 15 L HN 0.389 nan 8.230 nan 0.000 0.457 16 K N 0.604 121.081 120.400 0.128 0.000 2.328 16 K HA 0.439 4.758 4.320 -0.001 0.000 0.246 16 K C -0.347 176.382 176.600 0.215 0.000 0.955 16 K CA -0.588 55.776 56.287 0.128 0.000 0.817 16 K CB 1.492 34.047 32.500 0.092 0.000 1.208 16 K HN -0.118 nan 8.250 nan 0.000 0.432 17 I N 4.824 125.481 120.570 0.145 0.000 2.826 17 I HA -0.014 4.155 4.170 -0.001 0.000 0.295 17 I C -0.275 175.997 176.117 0.258 0.000 1.213 17 I CA 0.576 61.957 61.300 0.136 0.000 1.436 17 I CB -0.249 37.765 38.000 0.024 0.000 1.348 17 I HN 0.670 nan 8.210 nan 0.000 0.570 18 Y N 4.211 124.617 120.300 0.178 0.000 2.677 18 Y HA 0.650 5.200 4.550 -0.001 0.000 0.334 18 Y C -1.146 174.861 175.900 0.178 0.000 1.154 18 Y CA -1.625 56.571 58.100 0.161 0.000 1.070 18 Y CB 0.896 39.412 38.460 0.094 0.000 1.294 18 Y HN 0.258 nan 8.280 nan 0.000 0.475 19 K N 2.030 122.566 120.400 0.226 0.000 2.159 19 K HA 0.239 4.558 4.320 -0.001 0.000 0.266 19 K C -0.881 175.806 176.600 0.146 0.000 0.975 19 K CA -0.827 55.471 56.287 0.020 0.000 0.865 19 K CB 1.091 33.539 32.500 -0.086 0.000 1.087 19 K HN 0.819 nan 8.250 nan 0.000 0.446 20 D N 0.366 120.787 120.400 0.035 0.000 2.425 20 D HA -0.055 4.585 4.640 -0.001 0.000 0.274 20 D C 1.118 177.450 176.300 0.053 0.000 1.242 20 D CA -0.253 53.831 54.000 0.140 0.000 1.060 20 D CB -0.143 40.724 40.800 0.112 0.000 1.112 20 D HN 0.539 nan 8.370 nan 0.000 0.561 21 T N -3.381 111.209 114.554 0.059 0.000 3.035 21 T HA -0.069 4.280 4.350 -0.001 0.000 0.268 21 T C 1.020 175.682 174.700 -0.063 0.000 1.109 21 T CA 0.685 62.794 62.100 0.014 0.000 1.119 21 T CB -0.192 68.703 68.868 0.045 0.000 0.900 21 T HN 0.350 nan 8.240 nan 0.000 0.503 22 E N 0.886 121.004 120.200 -0.137 0.000 2.479 22 E HA 0.248 4.597 4.350 -0.001 0.000 0.193 22 E C 1.574 177.826 176.600 -0.580 0.000 1.049 22 E CA 0.536 56.733 56.400 -0.339 0.000 0.870 22 E CB 0.209 29.667 29.700 -0.403 0.000 0.944 22 E HN 0.725 nan 8.360 nan 0.000 0.492 23 G N 1.236 109.794 108.800 -0.404 0.000 2.132 23 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.234 23 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.234 23 G C -0.364 174.276 174.900 -0.433 0.000 0.989 23 G CA -0.101 44.767 45.100 -0.387 0.000 0.676 23 G HN 0.126 nan 8.290 nan 0.000 0.522 24 Y N -0.107 120.085 120.300 -0.180 0.000 2.323 24 Y HA 0.626 5.175 4.550 -0.001 0.000 0.331 24 Y C 0.798 176.550 175.900 -0.247 0.000 1.092 24 Y CA -2.082 55.884 58.100 -0.223 0.000 1.150 24 Y CB 0.461 38.852 38.460 -0.115 0.000 1.200 24 Y HN 0.175 nan 8.280 nan 0.000 0.472 25 Y N 1.557 121.905 120.300 0.080 0.000 2.717 25 Y HA 0.204 4.754 4.550 -0.002 0.000 0.330 25 Y C 0.740 176.556 175.900 -0.139 0.000 1.217 25 Y CA 0.379 58.451 58.100 -0.047 0.000 1.506 25 Y CB -0.012 38.436 38.460 -0.019 0.000 1.268 25 Y HN 0.511 nan 8.280 nan 0.000 0.561 26 T N 4.369 118.819 114.554 -0.174 0.000 2.868 26 T HA 0.687 5.036 4.350 -0.001 0.000 0.306 26 T C -1.302 173.102 174.700 -0.494 0.000 1.224 26 T CA -0.695 61.171 62.100 -0.390 0.000 1.012 26 T CB 2.057 70.553 68.868 -0.619 0.000 1.221 26 T HN 0.497 nan 8.240 nan 0.000 0.499 27 I N -0.120 120.357 120.570 -0.156 0.000 3.102 27 I HA 0.636 4.805 4.170 -0.001 0.000 0.310 27 I C 0.602 176.897 176.117 0.297 0.000 1.246 27 I CA 0.477 61.845 61.300 0.113 0.000 0.979 27 I CB 1.669 39.739 38.000 0.118 0.000 1.267 27 I HN 0.932 nan 8.210 nan 0.000 0.451 28 G N 4.523 113.521 108.800 0.331 0.000 2.531 28 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.274 28 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.274 28 G C -0.067 174.959 174.900 0.210 0.000 1.159 28 G CA 0.299 45.529 45.100 0.216 0.000 0.969 28 G HN 0.762 nan 8.290 nan 0.000 0.554 29 I N 2.757 123.406 120.570 0.132 0.000 2.325 29 I HA 0.470 4.639 4.170 -0.001 0.000 0.285 29 I C 1.413 177.678 176.117 0.248 0.000 1.128 29 I CA 0.745 62.038 61.300 -0.011 0.000 1.261 29 I CB 0.165 37.823 38.000 -0.571 0.000 1.529 29 I HN 1.790 nan 8.210 nan 0.000 0.557 30 G N 2.649 111.660 108.800 0.352 0.000 2.249 30 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.273 30 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.273 30 G C 0.140 175.203 174.900 0.272 0.000 1.036 30 G CA 0.021 45.355 45.100 0.390 0.000 0.824 30 G HN 0.746 nan 8.290 nan 0.000 0.504 31 H N -0.392 118.772 119.070 0.158 0.000 2.911 31 H HA 0.512 5.067 4.556 -0.001 0.000 0.273 31 H C 0.700 176.018 175.328 -0.017 0.000 1.157 31 H CA -0.753 55.328 56.048 0.055 0.000 1.402 31 H CB 0.349 30.163 29.762 0.087 0.000 1.463 31 H HN 0.405 nan 8.280 nan 0.000 0.475 32 L N 5.486 126.470 121.223 -0.398 0.000 2.455 32 L HA 0.084 4.424 4.340 -0.001 0.000 0.272 32 L C -0.172 176.536 176.870 -0.270 0.000 1.174 32 L CA 0.425 55.108 54.840 -0.261 0.000 0.869 32 L CB 0.354 42.280 42.059 -0.222 0.000 1.130 32 L HN 0.840 nan 8.230 nan 0.000 0.474 33 L N 3.047 124.224 121.223 -0.076 0.000 2.200 33 L HA 0.264 4.603 4.340 -0.001 0.000 0.200 33 L C 0.769 177.628 176.870 -0.017 0.000 1.072 33 L CA 0.711 55.554 54.840 0.004 0.000 0.787 33 L CB -0.024 42.075 42.059 0.068 0.000 0.957 33 L HN 0.795 nan 8.230 nan 0.000 0.459 34 T N -1.721 112.830 114.554 -0.006 0.000 2.957 34 T HA 0.184 4.533 4.350 -0.001 0.000 0.336 34 T C -0.321 174.332 174.700 -0.078 0.000 1.462 34 T CA -0.671 61.410 62.100 -0.032 0.000 1.073 34 T CB 1.409 70.296 68.868 0.032 0.000 1.319 34 T HN -0.004 nan 8.240 nan 0.000 0.485 35 K N 1.304 121.565 120.400 -0.231 0.000 2.487 35 K HA 0.139 4.458 4.320 -0.001 0.000 0.192 35 K C 0.936 177.501 176.600 -0.058 0.000 1.027 35 K CA -0.051 55.981 56.287 -0.424 0.000 1.054 35 K CB 0.214 32.299 32.500 -0.691 0.000 0.824 35 K HN 0.416 nan 8.250 nan 0.000 0.510 36 S N 1.880 117.595 115.700 0.025 0.000 2.564 36 S HA 0.114 4.583 4.470 -0.001 0.000 0.278 36 S C -1.893 172.811 174.600 0.174 0.000 1.333 36 S CA -1.420 56.833 58.200 0.088 0.000 1.048 36 S CB 0.848 64.091 63.200 0.073 0.000 0.900 36 S HN -0.071 nan 8.310 nan 0.000 0.505 37 P HA 0.065 nan 4.420 nan 0.000 0.239 37 P C -0.127 177.349 177.300 0.293 0.000 1.184 37 P CA 0.287 63.482 63.100 0.158 0.000 0.760 37 P CB 0.071 31.827 31.700 0.094 0.000 0.884 38 S N 0.268 116.124 115.700 0.260 0.000 2.430 38 S HA 0.182 4.651 4.470 -0.001 0.000 0.289 38 S C 0.984 175.634 174.600 0.084 0.000 1.143 38 S CA -0.703 57.598 58.200 0.168 0.000 1.067 38 S CB 0.042 63.289 63.200 0.078 0.000 0.964 38 S HN -0.107 nan 8.310 nan 0.000 0.485 39 L N 6.006 127.191 121.223 -0.064 0.000 2.201 39 L HA 0.036 4.375 4.340 -0.001 0.000 0.212 39 L C 1.819 178.520 176.870 -0.282 0.000 1.105 39 L CA 1.757 56.308 54.840 -0.482 0.000 0.775 39 L CB -0.629 41.214 42.059 -0.360 0.000 0.913 39 L HN 0.673 nan 8.230 nan 0.000 0.440 40 N N 0.089 118.715 118.700 -0.123 0.000 2.270 40 N HA -0.081 4.658 4.740 -0.001 0.000 0.181 40 N C 1.843 177.313 175.510 -0.068 0.000 1.016 40 N CA 1.291 54.291 53.050 -0.082 0.000 0.870 40 N CB -0.249 38.214 38.487 -0.041 0.000 0.979 40 N HN 0.504 nan 8.380 nan 0.000 0.431 41 A N 1.189 123.981 122.820 -0.046 0.000 1.933 41 A HA -0.010 4.309 4.320 -0.001 0.000 0.218 41 A C 2.376 179.938 177.584 -0.037 0.000 1.175 41 A CA 1.858 53.882 52.037 -0.021 0.000 0.628 41 A CB -0.610 18.400 19.000 0.018 0.000 0.814 41 A HN 0.321 nan 8.150 nan 0.000 0.444 42 A N -0.331 122.430 122.820 -0.100 0.000 1.897 42 A HA -0.097 4.222 4.320 -0.001 0.000 0.215 42 A C 2.102 179.628 177.584 -0.098 0.000 1.181 42 A CA 1.685 53.655 52.037 -0.112 0.000 0.620 42 A CB -0.384 18.416 19.000 -0.333 0.000 0.821 42 A HN 0.516 nan 8.150 nan 0.000 0.443 43 K N -0.231 120.091 120.400 -0.129 0.000 2.057 43 K HA -0.121 4.198 4.320 -0.001 0.000 0.207 43 K C 2.448 179.022 176.600 -0.044 0.000 1.049 43 K CA 1.462 57.699 56.287 -0.082 0.000 0.931 43 K CB -0.188 32.260 32.500 -0.086 0.000 0.714 43 K HN 0.490 nan 8.250 nan 0.000 0.440 44 S N 0.894 116.570 115.700 -0.039 0.000 2.368 44 S HA -0.136 4.333 4.470 -0.001 0.000 0.224 44 S C 1.800 176.394 174.600 -0.009 0.000 1.029 44 S CA 1.065 59.253 58.200 -0.021 0.000 0.988 44 S CB -0.076 63.113 63.200 -0.018 0.000 0.838 44 S HN 0.176 nan 8.310 nan 0.000 0.462 45 E N 0.928 121.124 120.200 -0.005 0.000 2.110 45 E HA -0.084 4.265 4.350 -0.001 0.000 0.193 45 E C 2.061 178.676 176.600 0.025 0.000 0.988 45 E CA 0.815 57.224 56.400 0.014 0.000 0.804 45 E CB -0.625 29.089 29.700 0.024 0.000 0.745 45 E HN 0.492 nan 8.360 nan 0.000 0.458 46 L N 1.832 123.064 121.223 0.015 0.000 2.046 46 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 46 L C 1.489 178.359 176.870 -0.000 0.000 1.077 46 L CA 1.870 56.718 54.840 0.014 0.000 0.747 46 L CB -0.441 41.621 42.059 0.004 0.000 0.896 46 L HN -0.095 nan 8.230 nan 0.000 0.432 47 D N -0.458 119.939 120.400 -0.005 0.000 2.117 47 D HA -0.213 4.426 4.640 -0.001 0.000 0.198 47 D C 2.129 178.426 176.300 -0.004 0.000 0.982 47 D CA 1.319 55.315 54.000 -0.007 0.000 0.828 47 D CB -0.052 40.742 40.800 -0.009 0.000 0.967 47 D HN 0.381 nan 8.370 nan 0.000 0.464 48 K N 0.705 121.105 120.400 -0.000 0.000 2.032 48 K HA -0.121 4.198 4.320 -0.001 0.000 0.209 48 K C 1.977 178.579 176.600 0.003 0.000 1.048 48 K CA 1.506 57.795 56.287 0.003 0.000 0.927 48 K CB -0.092 32.413 32.500 0.008 0.000 0.712 48 K HN 0.032 nan 8.250 nan 0.000 0.441 49 A N 0.822 123.644 122.820 0.004 0.000 1.930 49 A HA -0.089 4.230 4.320 -0.001 0.000 0.217 49 A C 1.962 179.523 177.584 -0.037 0.000 1.175 49 A CA 1.264 53.292 52.037 -0.015 0.000 0.627 49 A CB -0.316 18.665 19.000 -0.033 0.000 0.815 49 A HN 0.334 nan 8.150 nan 0.000 0.443 50 I N -1.701 118.851 120.570 -0.029 0.000 3.035 50 I HA 0.131 4.300 4.170 -0.001 0.000 0.271 50 I C 1.775 177.884 176.117 -0.014 0.000 1.190 50 I CA 1.308 62.592 61.300 -0.026 0.000 1.472 50 I CB -1.272 36.715 38.000 -0.020 0.000 1.116 50 I HN 0.520 nan 8.210 nan 0.000 0.443 51 G N 2.771 111.565 108.800 -0.010 0.000 2.132 51 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.228 51 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.228 51 G C 0.356 175.253 174.900 -0.005 0.000 1.000 51 G CA 0.465 45.561 45.100 -0.006 0.000 0.693 51 G HN 0.603 nan 8.290 nan 0.000 0.515 52 R N -2.122 118.374 120.500 -0.006 0.000 2.747 52 R HA 0.540 4.879 4.340 -0.001 0.000 0.272 52 R C -1.168 175.129 176.300 -0.005 0.000 1.032 52 R CA -0.955 55.143 56.100 -0.005 0.000 0.896 52 R CB 0.196 30.494 30.300 -0.004 0.000 1.253 52 R HN 0.017 nan 8.270 nan 0.000 0.461 53 N N 0.340 119.037 118.700 -0.005 0.000 2.415 53 N HA 0.095 4.835 4.740 -0.001 0.000 0.246 53 N C 0.390 175.897 175.510 -0.005 0.000 1.078 53 N CA 0.145 53.191 53.050 -0.006 0.000 0.942 53 N CB 1.452 39.936 38.487 -0.006 0.000 1.140 53 N HN 0.680 nan 8.380 nan 0.000 0.501 54 T N -0.170 114.380 114.554 -0.006 0.000 3.040 54 T HA 0.048 4.397 4.350 -0.001 0.000 0.252 54 T C 0.832 175.529 174.700 -0.004 0.000 1.064 54 T CA -0.127 61.971 62.100 -0.004 0.000 1.110 54 T CB -0.117 68.749 68.868 -0.002 0.000 0.921 54 T HN 0.472 nan 8.240 nan 0.000 0.480 55 N N 1.534 120.228 118.700 -0.010 0.000 2.714 55 N HA -0.169 4.570 4.740 -0.001 0.000 0.252 55 N C 0.988 176.492 175.510 -0.011 0.000 1.014 55 N CA 1.313 54.356 53.050 -0.013 0.000 0.735 55 N CB -1.592 36.890 38.487 -0.008 0.000 0.924 55 N HN 1.125 nan 8.380 nan 0.000 0.540 56 G N -2.824 105.968 108.800 -0.014 0.000 2.179 56 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.260 56 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.260 56 G C -0.066 174.843 174.900 0.016 0.000 0.977 56 G CA 0.414 45.509 45.100 -0.009 0.000 0.641 56 G HN 0.866 nan 8.290 nan 0.000 0.533 57 V N 1.886 121.810 119.914 0.017 0.000 2.656 57 V HA 0.786 4.905 4.120 -0.001 0.000 0.307 57 V C 0.409 176.516 176.094 0.023 0.000 1.051 57 V CA -0.399 61.917 62.300 0.027 0.000 0.893 57 V CB 1.890 33.726 31.823 0.021 0.000 0.999 57 V HN 0.756 nan 8.190 nan 0.000 0.426 58 I N 0.989 121.577 120.570 0.031 0.000 3.002 58 I HA 0.886 5.055 4.170 -0.001 0.000 0.310 58 I C 0.238 176.370 176.117 0.025 0.000 1.087 58 I CA -0.587 60.728 61.300 0.024 0.000 1.017 58 I CB 2.579 40.594 38.000 0.026 0.000 1.226 58 I HN 0.658 nan 8.210 nan 0.000 0.443 59 T N -0.813 113.752 114.554 0.019 0.000 2.862 59 T HA 0.300 4.649 4.350 -0.001 0.000 0.276 59 T C 0.779 175.492 174.700 0.022 0.000 0.974 59 T CA -0.491 61.620 62.100 0.017 0.000 0.966 59 T CB 1.717 70.592 68.868 0.012 0.000 1.072 59 T HN 0.889 nan 8.240 nan 0.000 0.538 60 K N 0.054 120.465 120.400 0.018 0.000 2.057 60 K HA -0.158 4.161 4.320 -0.001 0.000 0.207 60 K C 1.494 178.110 176.600 0.028 0.000 1.049 60 K CA 1.827 58.127 56.287 0.021 0.000 0.931 60 K CB -0.432 32.075 32.500 0.012 0.000 0.714 60 K HN 0.624 nan 8.250 nan 0.000 0.440 61 D N 0.767 121.180 120.400 0.021 0.000 2.123 61 D HA -0.157 4.482 4.640 -0.001 0.000 0.196 61 D C 1.656 177.974 176.300 0.031 0.000 0.992 61 D CA 1.349 55.363 54.000 0.023 0.000 0.833 61 D CB -0.003 40.804 40.800 0.012 0.000 0.954 61 D HN 0.359 nan 8.370 nan 0.000 0.455 62 E N 0.129 120.344 120.200 0.024 0.000 2.110 62 E HA -0.115 4.235 4.350 -0.001 0.000 0.193 62 E C 2.080 178.701 176.600 0.035 0.000 0.988 62 E CA 0.945 57.357 56.400 0.020 0.000 0.804 62 E CB -0.076 29.630 29.700 0.010 0.000 0.745 62 E HN 0.244 nan 8.360 nan 0.000 0.458 63 A N 1.285 124.136 122.820 0.050 0.000 1.930 63 A HA -0.211 4.108 4.320 -0.001 0.000 0.217 63 A C 1.883 179.549 177.584 0.137 0.000 1.175 63 A CA 1.319 53.403 52.037 0.077 0.000 0.627 63 A CB -0.273 18.766 19.000 0.066 0.000 0.815 63 A HN 0.138 nan 8.150 nan 0.000 0.443 64 E N -0.676 119.604 120.200 0.134 0.000 2.216 64 E HA -0.119 4.230 4.350 -0.001 0.000 0.192 64 E C 2.012 178.733 176.600 0.202 0.000 0.988 64 E CA 0.899 57.428 56.400 0.214 0.000 0.834 64 E CB -0.026 29.758 29.700 0.139 0.000 0.772 64 E HN 0.642 nan 8.360 nan 0.000 0.479 65 K N 1.057 121.526 120.400 0.115 0.000 2.025 65 K HA -0.128 4.192 4.320 -0.001 0.000 0.207 65 K C 2.091 178.751 176.600 0.101 0.000 1.049 65 K CA 0.839 57.176 56.287 0.083 0.000 0.933 65 K CB -0.021 32.501 32.500 0.036 0.000 0.714 65 K HN 0.067 nan 8.250 nan 0.000 0.438 66 L N 0.403 121.672 121.223 0.076 0.000 2.042 66 L HA -0.204 4.135 4.340 -0.001 0.000 0.210 66 L C 2.504 179.538 176.870 0.273 0.000 1.076 66 L CA 1.118 55.985 54.840 0.046 0.000 0.749 66 L CB -0.575 41.388 42.059 -0.159 0.000 0.893 66 L HN 0.216 nan 8.230 nan 0.000 0.432 67 F N 1.456 121.514 119.950 0.180 0.000 2.095 67 F HA -0.232 4.295 4.527 -0.001 0.000 0.298 67 F C 2.475 178.480 175.800 0.343 0.000 1.104 67 F CA 1.524 59.704 58.000 0.301 0.000 1.232 67 F CB -0.598 38.559 39.000 0.262 0.000 0.987 67 F HN 0.125 nan 8.300 nan 0.000 0.475 68 N N 0.477 119.318 118.700 0.234 0.000 2.104 68 N HA -0.201 4.538 4.740 -0.001 0.000 0.190 68 N C 1.854 177.446 175.510 0.137 0.000 1.024 68 N CA 1.646 54.798 53.050 0.170 0.000 0.853 68 N CB -0.527 38.014 38.487 0.090 0.000 1.008 68 N HN 0.538 nan 8.380 nan 0.000 0.424 69 Q N 0.313 120.192 119.800 0.133 0.000 2.079 69 Q HA -0.103 4.237 4.340 -0.001 0.000 0.200 69 Q C 1.085 177.154 176.000 0.114 0.000 0.974 69 Q CA 1.052 56.917 55.803 0.103 0.000 0.840 69 Q CB 0.020 28.810 28.738 0.087 0.000 0.898 69 Q HN 0.331 nan 8.270 nan 0.000 0.430 70 D N -0.084 120.428 120.400 0.188 0.000 2.123 70 D HA -0.098 4.541 4.640 -0.001 0.000 0.200 70 D C 2.018 178.436 176.300 0.196 0.000 0.976 70 D CA 0.783 54.887 54.000 0.173 0.000 0.831 70 D CB -0.107 40.844 40.800 0.252 0.000 0.974 70 D HN 0.028 nan 8.370 nan 0.000 0.469 71 V N 1.234 121.243 119.914 0.158 0.000 2.295 71 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 71 V C 2.150 178.217 176.094 -0.044 0.000 1.049 71 V CA 1.762 64.025 62.300 -0.061 0.000 1.024 71 V CB -0.436 31.004 31.823 -0.639 0.000 0.648 71 V HN 0.071 nan 8.190 nan 0.000 0.447 72 D N 0.240 120.640 120.400 0.000 0.000 2.092 72 D HA -0.173 4.466 4.640 -0.001 0.000 0.193 72 D C 2.170 178.468 176.300 -0.003 0.000 0.994 72 D CA 1.798 55.806 54.000 0.012 0.000 0.828 72 D CB -0.244 40.581 40.800 0.041 0.000 0.963 72 D HN 0.376 nan 8.370 nan 0.000 0.450 73 A N 0.424 123.250 122.820 0.010 0.000 1.933 73 A HA -0.014 4.305 4.320 -0.001 0.000 0.218 73 A C 2.333 179.899 177.584 -0.030 0.000 1.175 73 A CA 2.375 54.406 52.037 -0.011 0.000 0.628 73 A CB -0.888 18.107 19.000 -0.009 0.000 0.814 73 A HN 0.296 nan 8.150 nan 0.000 0.444 74 A N -0.470 122.344 122.820 -0.011 0.000 1.877 74 A HA -0.018 4.301 4.320 -0.001 0.000 0.216 74 A C 2.240 179.782 177.584 -0.069 0.000 1.186 74 A CA 1.837 53.866 52.037 -0.013 0.000 0.620 74 A CB -1.044 18.008 19.000 0.087 0.000 0.822 74 A HN 0.402 nan 8.150 nan 0.000 0.443 75 V N 0.104 119.968 119.914 -0.084 0.000 2.255 75 V HA -0.313 3.806 4.120 -0.001 0.000 0.247 75 V C 2.656 178.643 176.094 -0.178 0.000 1.051 75 V CA 2.418 64.620 62.300 -0.163 0.000 1.018 75 V CB -0.865 30.895 31.823 -0.105 0.000 0.641 75 V HN 0.533 nan 8.190 nan 0.000 0.445 76 R N 0.035 120.474 120.500 -0.102 0.000 2.096 76 R HA -0.094 4.245 4.340 -0.001 0.000 0.235 76 R C 2.462 178.708 176.300 -0.090 0.000 1.127 76 R CA 1.332 57.381 56.100 -0.085 0.000 0.968 76 R CB -0.787 29.485 30.300 -0.047 0.000 0.861 76 R HN 0.613 nan 8.270 nan 0.000 0.440 77 G N 1.195 109.944 108.800 -0.085 0.000 2.422 77 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.218 77 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.218 77 G C 1.426 176.267 174.900 -0.097 0.000 1.146 77 G CA 0.534 45.588 45.100 -0.077 0.000 0.769 77 G HN 0.149 nan 8.290 nan 0.000 0.547 78 I N 0.457 120.937 120.570 -0.150 0.000 2.127 78 I HA -0.188 3.981 4.170 -0.001 0.000 0.241 78 I C 2.692 178.701 176.117 -0.179 0.000 1.075 78 I CA 0.992 62.173 61.300 -0.197 0.000 1.334 78 I CB -0.193 37.572 38.000 -0.391 0.000 1.040 78 I HN 0.114 nan 8.210 nan 0.000 0.405 79 L N -0.157 120.940 121.223 -0.209 0.000 2.191 79 L HA -0.158 4.182 4.340 -0.001 0.000 0.212 79 L C 2.411 179.242 176.870 -0.066 0.000 1.103 79 L CA 1.128 55.889 54.840 -0.131 0.000 0.769 79 L CB -0.521 41.466 42.059 -0.120 0.000 0.908 79 L HN 0.196 nan 8.230 nan 0.000 0.438 80 R N -0.391 120.071 120.500 -0.062 0.000 2.297 80 R HA 0.035 4.374 4.340 -0.001 0.000 0.197 80 R C 0.603 176.885 176.300 -0.029 0.000 0.943 80 R CA -0.088 55.990 56.100 -0.038 0.000 1.038 80 R CB -0.033 30.246 30.300 -0.035 0.000 0.957 80 R HN 0.228 nan 8.270 nan 0.000 0.484 81 N N 0.451 119.130 118.700 -0.034 0.000 2.425 81 N HA 0.104 4.843 4.740 -0.001 0.000 0.268 81 N C 0.335 175.840 175.510 -0.008 0.000 0.991 81 N CA 0.040 53.078 53.050 -0.021 0.000 0.931 81 N CB 1.776 40.248 38.487 -0.025 0.000 1.130 81 N HN -0.004 nan 8.380 nan 0.000 0.493 82 A N 4.153 126.972 122.820 -0.002 0.000 2.019 82 A HA -0.122 4.197 4.320 -0.001 0.000 0.219 82 A C 1.744 179.335 177.584 0.012 0.000 1.164 82 A CA 1.431 53.471 52.037 0.005 0.000 0.644 82 A CB 0.028 19.030 19.000 0.004 0.000 0.805 82 A HN 0.691 nan 8.150 nan 0.000 0.449 83 K N -0.704 119.703 120.400 0.012 0.000 2.284 83 K HA 0.306 4.625 4.320 -0.001 0.000 0.198 83 K C 1.570 178.186 176.600 0.028 0.000 1.048 83 K CA 0.477 56.775 56.287 0.019 0.000 0.987 83 K CB -0.080 32.432 32.500 0.019 0.000 0.800 83 K HN 0.445 nan 8.250 nan 0.000 0.486 84 L N 0.259 121.496 121.223 0.023 0.000 2.168 84 L HA 0.068 4.407 4.340 -0.001 0.000 0.203 84 L C 2.331 179.242 176.870 0.068 0.000 1.078 84 L CA 0.679 55.541 54.840 0.037 0.000 0.780 84 L CB -0.228 41.834 42.059 0.004 0.000 0.939 84 L HN 0.081 nan 8.230 nan 0.000 0.451 85 K N 0.872 121.296 120.400 0.040 0.000 2.009 85 K HA -0.169 4.150 4.320 -0.001 0.000 0.210 85 K C -0.569 176.102 176.600 0.118 0.000 1.049 85 K CA 1.820 58.147 56.287 0.066 0.000 0.929 85 K CB -0.824 31.693 32.500 0.028 0.000 0.714 85 K HN 0.148 nan 8.250 nan 0.000 0.440 86 P HA -0.112 nan 4.420 nan 0.000 0.220 86 P C 1.435 178.789 177.300 0.090 0.000 1.148 86 P CA 1.030 64.175 63.100 0.075 0.000 0.803 86 P CB 0.014 31.741 31.700 0.045 0.000 0.782 87 V N -0.867 119.108 119.914 0.102 0.000 2.307 87 V HA -0.239 3.880 4.120 -0.001 0.000 0.245 87 V C 2.594 178.782 176.094 0.157 0.000 1.045 87 V CA 1.621 63.984 62.300 0.106 0.000 1.024 87 V CB -1.561 30.316 31.823 0.090 0.000 0.651 87 V HN -0.025 nan 8.190 nan 0.000 0.449 88 Y N 1.525 121.860 120.300 0.059 0.000 2.128 88 Y HA -0.277 4.271 4.550 -0.003 0.000 0.284 88 Y C 2.404 178.339 175.900 0.059 0.000 1.154 88 Y CA 2.150 60.290 58.100 0.066 0.000 1.149 88 Y CB -0.318 38.170 38.460 0.046 0.000 0.976 88 Y HN 0.292 nan 8.280 nan 0.000 0.505 89 D N -0.743 119.773 120.400 0.192 0.000 2.221 89 D HA -0.175 4.464 4.640 -0.001 0.000 0.204 89 D C 2.388 178.701 176.300 0.023 0.000 0.982 89 D CA 1.587 55.643 54.000 0.093 0.000 0.857 89 D CB -0.417 40.450 40.800 0.111 0.000 0.934 89 D HN 0.501 nan 8.370 nan 0.000 0.475 90 S N -0.599 115.125 115.700 0.039 0.000 2.461 90 S HA -0.003 4.466 4.470 -0.001 0.000 0.228 90 S C 1.060 175.692 174.600 0.053 0.000 1.005 90 S CA -0.090 58.135 58.200 0.042 0.000 0.942 90 S CB -0.163 63.067 63.200 0.050 0.000 0.776 90 S HN 0.102 nan 8.310 nan 0.000 0.514 91 L N 3.235 124.469 121.223 0.019 0.000 2.418 91 L HA 0.321 4.660 4.340 -0.001 0.000 0.265 91 L C 0.682 177.515 176.870 -0.061 0.000 1.143 91 L CA -0.816 54.041 54.840 0.027 0.000 0.809 91 L CB 0.420 42.472 42.059 -0.011 0.000 1.124 91 L HN 0.417 nan 8.230 nan 0.000 0.456 92 D N 1.455 121.825 120.400 -0.049 0.000 2.384 92 D HA 0.061 4.700 4.640 -0.001 0.000 0.244 92 D C 0.779 176.981 176.300 -0.163 0.000 1.251 92 D CA -0.114 53.828 54.000 -0.096 0.000 0.961 92 D CB 1.242 41.982 40.800 -0.100 0.000 1.116 92 D HN 0.565 nan 8.370 nan 0.000 0.484 93 A N 0.406 123.143 122.820 -0.138 0.000 1.933 93 A HA -0.083 4.236 4.320 -0.001 0.000 0.218 93 A C 2.350 179.827 177.584 -0.177 0.000 1.175 93 A CA 1.341 53.303 52.037 -0.124 0.000 0.628 93 A CB -0.770 18.203 19.000 -0.045 0.000 0.814 93 A HN 0.422 nan 8.150 nan 0.000 0.444 94 V N -0.119 119.622 119.914 -0.289 0.000 2.379 94 V HA -0.187 3.932 4.120 -0.001 0.000 0.245 94 V C 2.531 178.284 176.094 -0.567 0.000 1.044 94 V CA 1.943 63.901 62.300 -0.569 0.000 1.036 94 V CB -0.762 30.574 31.823 -0.813 0.000 0.664 94 V HN 0.512 nan 8.190 nan 0.000 0.453 95 R N -0.215 120.028 120.500 -0.429 0.000 2.148 95 R HA -0.026 4.313 4.340 -0.001 0.000 0.223 95 R C 2.473 178.610 176.300 -0.272 0.000 1.088 95 R CA 0.776 56.648 56.100 -0.380 0.000 0.985 95 R CB -0.283 29.901 30.300 -0.193 0.000 0.880 95 R HN 0.457 nan 8.270 nan 0.000 0.451 96 R N 0.617 120.970 120.500 -0.244 0.000 2.096 96 R HA -0.095 4.244 4.340 -0.001 0.000 0.235 96 R C 2.317 178.578 176.300 -0.065 0.000 1.127 96 R CA 1.441 57.397 56.100 -0.240 0.000 0.968 96 R CB -0.330 29.685 30.300 -0.476 0.000 0.861 96 R HN 0.193 nan 8.270 nan 0.000 0.440 97 A N 1.055 123.801 122.820 -0.124 0.000 1.940 97 A HA -0.147 4.173 4.320 -0.001 0.000 0.219 97 A C 2.335 179.832 177.584 -0.146 0.000 1.176 97 A CA 1.736 53.738 52.037 -0.058 0.000 0.631 97 A CB -0.592 18.462 19.000 0.089 0.000 0.814 97 A HN 0.418 nan 8.150 nan 0.000 0.446 98 A N -0.200 122.392 122.820 -0.379 0.000 1.933 98 A HA 0.175 4.494 4.320 -0.001 0.000 0.218 98 A C 2.484 179.873 177.584 -0.325 0.000 1.175 98 A CA 1.987 53.672 52.037 -0.586 0.000 0.628 98 A CB -0.938 17.145 19.000 -1.528 0.000 0.814 98 A HN 1.045 nan 8.150 nan 0.000 0.444 99 A N 0.029 122.801 122.820 -0.079 0.000 1.902 99 A HA -0.070 4.249 4.320 -0.001 0.000 0.217 99 A C 2.095 179.756 177.584 0.128 0.000 1.181 99 A CA 1.517 53.704 52.037 0.250 0.000 0.623 99 A CB -0.591 18.655 19.000 0.409 0.000 0.818 99 A HN 0.511 nan 8.150 nan 0.000 0.443 100 I N -0.157 120.477 120.570 0.106 0.000 2.252 100 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 100 I C 2.498 178.650 176.117 0.058 0.000 1.102 100 I CA 1.265 62.604 61.300 0.065 0.000 1.385 100 I CB -0.518 37.503 38.000 0.034 0.000 1.064 100 I HN 0.397 nan 8.210 nan 0.000 0.414 101 N N 1.674 120.384 118.700 0.017 0.000 2.036 101 N HA -0.221 4.518 4.740 -0.001 0.000 0.195 101 N C 1.966 177.538 175.510 0.103 0.000 1.037 101 N CA 1.965 55.041 53.050 0.043 0.000 0.855 101 N CB -0.173 38.333 38.487 0.032 0.000 1.033 101 N HN 0.267 nan 8.380 nan 0.000 0.423 102 M N -0.067 119.545 119.600 0.020 0.000 2.108 102 M HA -0.156 4.323 4.480 -0.001 0.000 0.261 102 M C 2.252 178.493 176.300 -0.099 0.000 1.066 102 M CA 1.250 56.464 55.300 -0.144 0.000 1.107 102 M CB -0.271 32.118 32.600 -0.351 0.000 1.356 102 M HN -0.028 nan 8.290 nan 0.000 0.406 103 V N -0.252 119.649 119.914 -0.023 0.000 2.358 103 V HA -0.251 3.868 4.120 -0.001 0.000 0.246 103 V C 2.105 178.227 176.094 0.047 0.000 1.047 103 V CA 1.716 64.007 62.300 -0.016 0.000 1.035 103 V CB -0.744 31.070 31.823 -0.016 0.000 0.658 103 V HN 0.352 nan 8.190 nan 0.000 0.452 104 F N 0.775 120.706 119.950 -0.032 0.000 2.091 104 F HA -0.289 4.237 4.527 -0.002 0.000 0.299 104 F C 2.598 178.413 175.800 0.026 0.000 1.103 104 F CA 2.531 60.536 58.000 0.008 0.000 1.228 104 F CB -0.226 38.798 39.000 0.039 0.000 0.984 104 F HN 0.141 nan 8.300 nan 0.000 0.477 105 Q N -0.054 119.926 119.800 0.301 0.000 2.049 105 Q HA -0.176 4.164 4.340 -0.001 0.000 0.198 105 Q C 1.944 177.995 176.000 0.086 0.000 0.971 105 Q CA 1.987 57.930 55.803 0.232 0.000 0.833 105 Q CB -0.076 28.824 28.738 0.269 0.000 0.896 105 Q HN 0.643 nan 8.270 nan 0.000 0.434 106 M N -2.692 116.913 119.600 0.008 0.000 2.306 106 M HA 0.419 4.898 4.480 -0.001 0.000 0.292 106 M C 0.415 176.696 176.300 -0.031 0.000 1.018 106 M CA 0.452 55.746 55.300 -0.009 0.000 1.007 106 M CB 1.565 34.134 32.600 -0.050 0.000 1.510 106 M HN 0.109 nan 8.290 nan 0.000 0.537 107 G N 1.893 110.661 108.800 -0.053 0.000 2.730 107 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.686 107 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.686 107 G C -0.123 174.747 174.900 -0.050 0.000 1.343 107 G CA 0.066 45.131 45.100 -0.058 0.000 0.826 107 G HN 0.536 nan 8.290 nan 0.000 0.582 108 E N -0.701 119.471 120.200 -0.047 0.000 2.077 108 E HA -0.142 4.207 4.350 -0.001 0.000 0.193 108 E C 2.524 179.113 176.600 -0.019 0.000 0.989 108 E CA 2.045 58.422 56.400 -0.038 0.000 0.800 108 E CB -0.148 29.528 29.700 -0.040 0.000 0.746 108 E HN 0.608 nan 8.360 nan 0.000 0.452 109 T N -0.217 114.330 114.554 -0.012 0.000 2.737 109 T HA -0.090 4.259 4.350 -0.001 0.000 0.265 109 T C 1.695 176.416 174.700 0.035 0.000 1.038 109 T CA 1.104 63.209 62.100 0.008 0.000 1.144 109 T CB -0.675 68.195 68.868 0.003 0.000 0.866 109 T HN 0.396 nan 8.240 nan 0.000 0.434 110 G N 1.542 110.364 108.800 0.036 0.000 2.514 110 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.217 110 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.217 110 G C 1.709 176.695 174.900 0.144 0.000 1.198 110 G CA 1.302 46.456 45.100 0.089 0.000 0.780 110 G HN 0.431 nan 8.290 nan 0.000 0.565 111 V N 1.815 121.730 119.914 0.001 0.000 2.255 111 V HA -0.155 3.964 4.120 -0.001 0.000 0.247 111 V C 3.360 179.510 176.094 0.093 0.000 1.051 111 V CA 2.074 64.324 62.300 -0.083 0.000 1.018 111 V CB -1.186 30.529 31.823 -0.180 0.000 0.641 111 V HN 0.506 nan 8.190 nan 0.000 0.445 112 A N 0.678 123.535 122.820 0.060 0.000 2.148 112 A HA -0.151 4.168 4.320 -0.001 0.000 0.222 112 A C 2.205 179.850 177.584 0.101 0.000 1.161 112 A CA 1.795 53.873 52.037 0.067 0.000 0.662 112 A CB -1.036 17.983 19.000 0.032 0.000 0.799 112 A HN 0.613 nan 8.150 nan 0.000 0.466 113 G N -2.338 106.552 108.800 0.151 0.000 2.848 113 G HA2 0.147 4.106 3.960 -0.001 0.000 0.208 113 G HA3 0.147 4.106 3.960 -0.001 0.000 0.208 113 G C 0.348 175.289 174.900 0.068 0.000 1.152 113 G CA -0.046 45.116 45.100 0.102 0.000 0.789 113 G HN 0.379 nan 8.290 nan 0.000 0.531 114 F N 1.883 121.816 119.950 -0.029 0.000 2.871 114 F HA 0.238 4.764 4.527 -0.003 0.000 0.317 114 F C 2.002 177.783 175.800 -0.032 0.000 1.193 114 F CA -0.414 57.568 58.000 -0.030 0.000 1.311 114 F CB -0.302 38.665 39.000 -0.056 0.000 1.380 114 F HN -0.067 nan 8.300 nan 0.000 0.557 115 T N -0.417 114.170 114.554 0.055 0.000 2.624 115 T HA -0.250 4.099 4.350 -0.001 0.000 0.268 115 T C 2.058 176.768 174.700 0.017 0.000 1.041 115 T CA 1.849 63.966 62.100 0.028 0.000 1.159 115 T CB -0.067 68.802 68.868 0.000 0.000 0.863 115 T HN 0.337 nan 8.240 nan 0.000 0.434 116 N N 0.847 119.547 118.700 -0.000 0.000 2.142 116 N HA -0.012 4.727 4.740 -0.001 0.000 0.186 116 N C 2.252 177.765 175.510 0.005 0.000 1.023 116 N CA 0.993 54.039 53.050 -0.008 0.000 0.852 116 N CB -0.586 37.887 38.487 -0.023 0.000 0.998 116 N HN 0.259 nan 8.380 nan 0.000 0.424 117 S N 1.427 117.151 115.700 0.041 0.000 2.370 117 S HA -0.008 4.461 4.470 -0.001 0.000 0.226 117 S C 2.164 176.756 174.600 -0.014 0.000 1.033 117 S CA 0.724 58.951 58.200 0.045 0.000 1.011 117 S CB -0.287 63.010 63.200 0.162 0.000 0.852 117 S HN 0.237 nan 8.310 nan 0.000 0.457 118 L N 0.799 122.028 121.223 0.011 0.000 2.046 118 L HA -0.107 4.232 4.340 -0.001 0.000 0.208 118 L C 2.740 179.596 176.870 -0.023 0.000 1.077 118 L CA 1.300 56.132 54.840 -0.013 0.000 0.747 118 L CB -0.445 41.627 42.059 0.022 0.000 0.896 118 L HN 0.239 nan 8.230 nan 0.000 0.432 119 R N 0.166 120.654 120.500 -0.019 0.000 2.073 119 R HA -0.179 4.160 4.340 -0.001 0.000 0.234 119 R C 2.375 178.638 176.300 -0.063 0.000 1.134 119 R CA 1.710 57.789 56.100 -0.034 0.000 0.952 119 R CB -0.177 30.106 30.300 -0.029 0.000 0.850 119 R HN 0.252 nan 8.270 nan 0.000 0.433 120 M N 0.316 119.877 119.600 -0.065 0.000 2.159 120 M HA -0.181 4.298 4.480 -0.001 0.000 0.263 120 M C 2.189 178.400 176.300 -0.147 0.000 1.063 120 M CA 1.502 56.742 55.300 -0.100 0.000 1.110 120 M CB -0.143 32.417 32.600 -0.066 0.000 1.374 120 M HN 0.197 nan 8.290 nan 0.000 0.411 121 L N -0.514 120.651 121.223 -0.095 0.000 2.017 121 L HA -0.251 4.088 4.340 -0.001 0.000 0.208 121 L C 2.618 179.438 176.870 -0.084 0.000 1.073 121 L CA 1.471 56.285 54.840 -0.042 0.000 0.745 121 L CB -0.666 41.365 42.059 -0.046 0.000 0.894 121 L HN 0.387 nan 8.230 nan 0.000 0.432 122 Q N -0.143 119.618 119.800 -0.065 0.000 2.181 122 Q HA -0.250 4.089 4.340 -0.001 0.000 0.205 122 Q C 2.014 177.936 176.000 -0.131 0.000 0.980 122 Q CA 1.500 57.270 55.803 -0.055 0.000 0.862 122 Q CB 0.108 28.829 28.738 -0.029 0.000 0.905 122 Q HN 0.540 nan 8.270 nan 0.000 0.429 123 Q N -0.272 119.413 119.800 -0.191 0.000 2.403 123 Q HA 0.016 4.355 4.340 -0.001 0.000 0.203 123 Q C -0.453 175.310 176.000 -0.395 0.000 0.932 123 Q CA 0.214 55.882 55.803 -0.225 0.000 0.945 123 Q CB 0.469 29.100 28.738 -0.178 0.000 1.045 123 Q HN 0.198 nan 8.270 nan 0.000 0.511 124 K N 0.382 120.372 120.400 -0.684 0.000 3.117 124 K HA -0.198 4.121 4.320 -0.001 0.000 0.269 124 K C -0.711 175.105 176.600 -1.306 0.000 1.098 124 K CA 0.510 55.897 56.287 -1.501 0.000 0.785 124 K CB -1.414 30.485 32.500 -1.002 0.000 1.242 124 K HN 0.239 nan 8.250 nan 0.000 0.491 125 R N 0.320 120.371 120.500 -0.748 0.000 3.171 125 R HA 0.107 4.446 4.340 -0.001 0.000 0.241 125 R C 0.723 176.899 176.300 -0.205 0.000 1.421 125 R CA -0.281 55.582 56.100 -0.395 0.000 1.444 125 R CB -0.191 29.981 30.300 -0.214 0.000 1.247 125 R HN 0.301 nan 8.270 nan 0.000 0.636 126 W N 0.579 121.881 121.300 0.003 0.000 2.355 126 W HA -0.155 4.505 4.660 0.000 0.000 0.309 126 W C 1.303 177.835 176.519 0.022 0.000 1.206 126 W CA 0.288 57.644 57.345 0.017 0.000 1.284 126 W CB 0.027 29.506 29.460 0.031 0.000 1.145 126 W HN 0.373 nan 8.180 nan 0.000 0.502 127 D N 0.364 120.908 120.400 0.240 0.000 2.117 127 D HA -0.162 4.477 4.640 -0.001 0.000 0.197 127 D C 1.762 178.115 176.300 0.089 0.000 0.987 127 D CA 1.539 55.624 54.000 0.141 0.000 0.829 127 D CB -0.440 40.419 40.800 0.098 0.000 0.961 127 D HN 0.278 nan 8.370 nan 0.000 0.460 128 E N 0.409 120.641 120.200 0.054 0.000 2.106 128 E HA -0.072 4.278 4.350 -0.001 0.000 0.192 128 E C 2.072 178.692 176.600 0.034 0.000 0.984 128 E CA 0.985 57.399 56.400 0.024 0.000 0.806 128 E CB -0.062 29.631 29.700 -0.011 0.000 0.750 128 E HN 0.210 nan 8.360 nan 0.000 0.458 129 A N 1.578 124.430 122.820 0.053 0.000 1.902 129 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 129 A C 2.412 180.049 177.584 0.088 0.000 1.181 129 A CA 1.677 53.746 52.037 0.054 0.000 0.623 129 A CB -0.777 18.256 19.000 0.055 0.000 0.818 129 A HN 0.294 nan 8.150 nan 0.000 0.443 130 A N -0.459 122.436 122.820 0.126 0.000 1.865 130 A HA -0.067 4.252 4.320 -0.001 0.000 0.217 130 A C 2.248 179.875 177.584 0.072 0.000 1.191 130 A CA 1.985 54.104 52.037 0.136 0.000 0.623 130 A CB -1.154 17.931 19.000 0.141 0.000 0.826 130 A HN 0.438 nan 8.150 nan 0.000 0.444 131 V N 1.292 121.229 119.914 0.039 0.000 2.287 131 V HA -0.302 3.817 4.120 -0.001 0.000 0.248 131 V C 2.552 178.642 176.094 -0.007 0.000 1.053 131 V CA 2.293 64.589 62.300 -0.007 0.000 1.027 131 V CB -0.968 30.852 31.823 -0.005 0.000 0.646 131 V HN 0.763 nan 8.190 nan 0.000 0.447 132 N N 0.087 118.803 118.700 0.027 0.000 2.188 132 N HA -0.114 4.625 4.740 -0.001 0.000 0.184 132 N C 1.888 177.463 175.510 0.108 0.000 1.018 132 N CA 1.321 54.394 53.050 0.037 0.000 0.858 132 N CB -0.082 38.423 38.487 0.031 0.000 0.989 132 N HN 0.444 nan 8.380 nan 0.000 0.426 133 L N 0.831 122.170 121.223 0.193 0.000 2.127 133 L HA -0.141 4.198 4.340 -0.001 0.000 0.211 133 L C 2.451 179.569 176.870 0.414 0.000 1.089 133 L CA 1.341 56.433 54.840 0.420 0.000 0.757 133 L CB -0.359 41.966 42.059 0.443 0.000 0.899 133 L HN 0.181 nan 8.230 nan 0.000 0.434 134 A N -0.659 122.205 122.820 0.073 0.000 2.119 134 A HA -0.067 4.252 4.320 -0.001 0.000 0.216 134 A C 1.249 178.698 177.584 -0.224 0.000 1.152 134 A CA 0.540 52.376 52.037 -0.334 0.000 0.708 134 A CB -0.190 18.344 19.000 -0.776 0.000 0.805 134 A HN 0.251 nan 8.150 nan 0.000 0.460 135 K N 1.943 122.317 120.400 -0.043 0.000 2.307 135 K HA 0.248 4.567 4.320 -0.001 0.000 0.240 135 K C -0.687 175.947 176.600 0.056 0.000 1.214 135 K CA 0.199 56.479 56.287 -0.010 0.000 1.149 135 K CB -0.157 32.327 32.500 -0.026 0.000 1.668 135 K HN 0.482 nan 8.250 nan 0.000 0.314 136 S N -0.930 114.864 115.700 0.157 0.000 2.537 136 S HA 0.266 4.735 4.470 -0.001 0.000 0.270 136 S C 0.542 175.305 174.600 0.271 0.000 1.142 136 S CA -1.173 57.160 58.200 0.222 0.000 0.870 136 S CB 2.043 65.532 63.200 0.482 0.000 1.112 136 S HN 0.501 nan 8.310 nan 0.000 0.466 137 R N 0.104 120.740 120.500 0.228 0.000 2.103 137 R HA -0.159 4.180 4.340 -0.001 0.000 0.242 137 R C 1.824 178.311 176.300 0.311 0.000 1.142 137 R CA 2.250 58.482 56.100 0.220 0.000 0.960 137 R CB -0.494 29.913 30.300 0.178 0.000 0.858 137 R HN 0.812 nan 8.270 nan 0.000 0.439 138 W N 0.692 122.134 121.300 0.237 0.000 2.302 138 W HA -0.334 4.326 4.660 -0.000 0.000 0.320 138 W C 1.936 178.585 176.519 0.217 0.000 1.241 138 W CA 2.131 59.622 57.345 0.243 0.000 1.264 138 W CB -1.047 28.618 29.460 0.342 0.000 1.154 138 W HN 0.243 nan 8.180 nan 0.000 0.483 139 Y N 1.303 121.590 120.300 -0.022 0.000 2.263 139 Y HA -0.151 4.399 4.550 -0.001 0.000 0.292 139 Y C 2.096 177.906 175.900 -0.149 0.000 1.130 139 Y CA 2.576 60.493 58.100 -0.304 0.000 1.179 139 Y CB -0.829 37.545 38.460 -0.144 0.000 0.998 139 Y HN 0.016 nan 8.280 nan 0.000 0.532 140 N N -0.630 118.138 118.700 0.113 0.000 2.331 140 N HA -0.142 4.597 4.740 -0.001 0.000 0.180 140 N C 1.563 177.043 175.510 -0.051 0.000 1.019 140 N CA 1.060 54.132 53.050 0.036 0.000 0.881 140 N CB 0.003 38.557 38.487 0.112 0.000 0.972 140 N HN 0.343 nan 8.380 nan 0.000 0.435 141 Q N -0.498 119.286 119.800 -0.027 0.000 2.204 141 Q HA 0.069 4.408 4.340 -0.001 0.000 0.198 141 Q C 0.480 176.429 176.000 -0.086 0.000 0.946 141 Q CA 1.016 56.804 55.803 -0.026 0.000 0.859 141 Q CB 0.135 28.898 28.738 0.041 0.000 0.946 141 Q HN 0.408 nan 8.270 nan 0.000 0.474 142 T N -1.803 112.653 114.554 -0.163 0.000 3.504 142 T HA 0.288 4.637 4.350 -0.001 0.000 0.286 142 T C -2.271 172.192 174.700 -0.394 0.000 1.530 142 T CA -1.559 60.422 62.100 -0.199 0.000 1.652 142 T CB 1.266 70.082 68.868 -0.087 0.000 0.895 142 T HN -0.109 nan 8.240 nan 0.000 0.674 143 P HA -0.091 nan 4.420 nan 0.000 0.216 143 P C 1.121 178.122 177.300 -0.499 0.000 1.153 143 P CA 1.117 63.766 63.100 -0.752 0.000 0.848 143 P CB 0.219 31.530 31.700 -0.648 0.000 0.787 144 N N -0.370 118.152 118.700 -0.296 0.000 2.142 144 N HA -0.112 4.627 4.740 -0.001 0.000 0.186 144 N C 1.991 177.396 175.510 -0.175 0.000 1.023 144 N CA 0.808 53.737 53.050 -0.201 0.000 0.852 144 N CB -0.837 37.567 38.487 -0.138 0.000 0.998 144 N HN 0.092 nan 8.380 nan 0.000 0.424 145 R N 0.972 121.382 120.500 -0.150 0.000 2.070 145 R HA -0.007 4.332 4.340 -0.001 0.000 0.233 145 R C 1.890 178.142 176.300 -0.081 0.000 1.137 145 R CA 1.414 57.478 56.100 -0.061 0.000 0.945 145 R CB -0.433 29.882 30.300 0.025 0.000 0.845 145 R HN 0.198 nan 8.270 nan 0.000 0.430 146 A N 1.526 124.147 122.820 -0.333 0.000 1.908 146 A HA -0.202 4.117 4.320 -0.001 0.000 0.218 146 A C 2.106 179.556 177.584 -0.223 0.000 1.181 146 A CA 1.793 53.434 52.037 -0.660 0.000 0.627 146 A CB -0.395 17.759 19.000 -1.411 0.000 0.818 146 A HN 0.367 nan 8.150 nan 0.000 0.445 147 K N -0.721 119.587 120.400 -0.153 0.000 2.103 147 K HA -0.150 4.169 4.320 -0.001 0.000 0.207 147 K C 2.311 178.918 176.600 0.012 0.000 1.048 147 K CA 1.514 57.810 56.287 0.015 0.000 0.930 147 K CB -0.203 32.288 32.500 -0.014 0.000 0.716 147 K HN 0.420 nan 8.250 nan 0.000 0.444 148 R N 0.417 120.884 120.500 -0.054 0.000 2.075 148 R HA -0.085 4.255 4.340 -0.001 0.000 0.232 148 R C 2.338 178.694 176.300 0.094 0.000 1.126 148 R CA 1.189 57.217 56.100 -0.120 0.000 0.963 148 R CB -0.364 29.687 30.300 -0.413 0.000 0.858 148 R HN 0.015 nan 8.270 nan 0.000 0.435 149 V N 1.344 121.388 119.914 0.217 0.000 2.358 149 V HA -0.215 3.905 4.120 -0.001 0.000 0.246 149 V C 2.265 178.529 176.094 0.284 0.000 1.047 149 V CA 1.607 64.082 62.300 0.292 0.000 1.035 149 V CB -0.359 31.755 31.823 0.485 0.000 0.658 149 V HN 0.259 nan 8.190 nan 0.000 0.452 150 I N 0.081 120.875 120.570 0.374 0.000 2.226 150 I HA -0.253 3.917 4.170 -0.001 0.000 0.245 150 I C 2.555 178.824 176.117 0.252 0.000 1.100 150 I CA 1.876 63.416 61.300 0.400 0.000 1.374 150 I CB -0.639 37.550 38.000 0.316 0.000 1.057 150 I HN 0.304 nan 8.210 nan 0.000 0.413 151 T N 0.032 114.672 114.554 0.144 0.000 2.759 151 T HA -0.176 4.174 4.350 -0.001 0.000 0.269 151 T C 1.867 176.579 174.700 0.021 0.000 1.042 151 T CA 2.009 64.152 62.100 0.072 0.000 1.140 151 T CB -0.340 68.548 68.868 0.034 0.000 0.864 151 T HN 0.404 nan 8.240 nan 0.000 0.455 152 T N 1.505 116.061 114.554 0.004 0.000 2.777 152 T HA -0.013 4.336 4.350 -0.001 0.000 0.266 152 T C 1.554 176.111 174.700 -0.238 0.000 1.040 152 T CA 0.952 62.956 62.100 -0.160 0.000 1.141 152 T CB -0.443 68.305 68.868 -0.200 0.000 0.868 152 T HN 0.271 nan 8.240 nan 0.000 0.444 153 F N 1.263 121.153 119.950 -0.100 0.000 2.186 153 F HA 0.114 4.641 4.527 -0.001 0.000 0.299 153 F C 2.568 178.232 175.800 -0.228 0.000 1.090 153 F CA 0.583 58.496 58.000 -0.146 0.000 1.307 153 F CB -0.388 38.637 39.000 0.042 0.000 1.019 153 F HN -0.027 nan 8.300 nan 0.000 0.489 154 R N -0.077 120.489 120.500 0.109 0.000 2.066 154 R HA -0.145 4.194 4.340 -0.001 0.000 0.232 154 R C 2.124 178.332 176.300 -0.153 0.000 1.131 154 R CA 2.092 58.228 56.100 0.061 0.000 0.955 154 R CB -0.384 29.980 30.300 0.107 0.000 0.851 154 R HN 0.405 nan 8.270 nan 0.000 0.432 155 T N -4.412 110.027 114.554 -0.190 0.000 3.015 155 T HA 0.182 4.532 4.350 -0.001 0.000 0.250 155 T C 1.260 175.755 174.700 -0.341 0.000 1.057 155 T CA 0.508 62.478 62.100 -0.218 0.000 1.066 155 T CB 0.598 69.396 68.868 -0.117 0.000 0.959 155 T HN 0.386 nan 8.240 nan 0.000 0.488 156 G N 2.002 110.539 108.800 -0.439 0.000 2.225 156 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.267 156 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.267 156 G C 0.226 174.879 174.900 -0.412 0.000 1.024 156 G CA 0.879 45.694 45.100 -0.474 0.000 0.784 156 G HN 1.263 nan 8.290 nan 0.000 0.507 157 T N -4.839 109.500 114.554 -0.358 0.000 2.888 157 T HA 0.592 4.941 4.350 -0.001 0.000 0.288 157 T C 0.365 174.890 174.700 -0.293 0.000 1.063 157 T CA -0.590 61.336 62.100 -0.291 0.000 1.010 157 T CB 1.322 70.126 68.868 -0.106 0.000 1.214 157 T HN 0.292 nan 8.240 nan 0.000 0.533 158 W N 0.317 121.619 121.300 0.003 0.000 3.325 158 W HA 0.255 4.915 4.660 -0.001 0.000 0.370 158 W C 0.801 177.380 176.519 0.100 0.000 1.169 158 W CA -0.603 56.781 57.345 0.065 0.000 1.874 158 W CB 0.093 29.574 29.460 0.035 0.000 1.076 158 W HN 0.729 nan 8.180 nan 0.000 0.684 159 D N 0.869 121.396 120.400 0.213 0.000 2.158 159 D HA -0.213 4.426 4.640 -0.001 0.000 0.197 159 D C 2.232 178.595 176.300 0.105 0.000 0.995 159 D CA 1.706 55.786 54.000 0.133 0.000 0.846 159 D CB -0.526 40.310 40.800 0.060 0.000 0.941 159 D HN 0.190 nan 8.370 nan 0.000 0.456 160 A N -0.620 122.253 122.820 0.087 0.000 2.121 160 A HA -0.130 4.189 4.320 -0.001 0.000 0.218 160 A C 1.324 178.780 177.584 -0.213 0.000 1.154 160 A CA 0.789 52.778 52.037 -0.081 0.000 0.679 160 A CB -0.545 18.361 19.000 -0.157 0.000 0.795 160 A HN 0.286 nan 8.150 nan 0.000 0.458 161 Y N -0.396 119.975 120.300 0.118 0.000 2.458 161 Y HA 0.242 4.791 4.550 -0.002 0.000 0.256 161 Y C 1.048 176.970 175.900 0.037 0.000 1.159 161 Y CA 0.005 58.154 58.100 0.082 0.000 1.261 161 Y CB 0.328 38.855 38.460 0.110 0.000 1.119 161 Y HN 0.117 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.495 120.400 0.158 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.341 56.287 0.091 0.000 0.838 162 K CB 0.000 32.558 32.500 0.096 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543