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 3qjc_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KALGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.172 176.094 0.130 0.000 1.182 1 V CA 0.000 62.375 62.300 0.125 0.000 1.235 1 V CB 0.000 31.868 31.823 0.075 0.000 1.184 2 H N 0.471 119.531 119.070 -0.016 0.000 2.540 2 H HA 0.452 5.008 4.556 0.000 0.000 0.383 2 H C 0.073 175.381 175.328 -0.033 0.000 1.859 2 H CA 0.607 56.641 56.048 -0.024 0.000 1.451 2 H CB 0.117 29.865 29.762 -0.023 0.000 1.584 2 H HN 0.224 nan 8.280 nan 0.000 0.575 3 L N 1.048 122.307 121.223 0.061 0.000 2.416 3 L HA 0.121 4.459 4.340 -0.003 0.000 0.272 3 L C 0.978 177.846 176.870 -0.004 0.000 1.161 3 L CA 0.008 54.841 54.840 -0.013 0.000 0.845 3 L CB 0.276 42.298 42.059 -0.061 0.000 1.119 3 L HN 0.793 nan 8.230 nan 0.000 0.464 4 T N 0.667 115.211 114.554 -0.018 0.000 2.802 4 T HA 0.157 4.505 4.350 -0.003 0.000 0.305 4 T C -1.810 172.875 174.700 -0.026 0.000 1.053 4 T CA -1.225 60.865 62.100 -0.017 0.000 1.058 4 T CB 0.494 69.350 68.868 -0.020 0.000 0.988 4 T HN 0.438 nan 8.240 nan 0.000 0.539 5 P HA -0.068 nan 4.420 nan 0.000 0.216 5 P C 1.478 178.760 177.300 -0.030 0.000 1.150 5 P CA 1.049 64.134 63.100 -0.024 0.000 0.837 5 P CB 0.056 31.745 31.700 -0.018 0.000 0.786 6 E N -0.093 120.090 120.200 -0.028 0.000 2.110 6 E HA -0.212 4.136 4.350 -0.003 0.000 0.193 6 E C 1.744 178.317 176.600 -0.044 0.000 0.988 6 E CA 1.046 57.427 56.400 -0.031 0.000 0.804 6 E CB -0.127 29.558 29.700 -0.026 0.000 0.745 6 E HN 0.310 nan 8.360 nan 0.000 0.458 7 E N 0.312 120.479 120.200 -0.055 0.000 2.072 7 E HA -0.154 4.195 4.350 -0.003 0.000 0.190 7 E C 2.094 178.629 176.600 -0.108 0.000 0.982 7 E CA 0.870 57.220 56.400 -0.083 0.000 0.803 7 E CB 0.051 29.699 29.700 -0.087 0.000 0.755 7 E HN 0.156 nan 8.360 nan 0.000 0.453 8 K N 0.687 121.033 120.400 -0.089 0.000 2.063 8 K HA -0.155 4.163 4.320 -0.003 0.000 0.208 8 K C 2.437 178.993 176.600 -0.074 0.000 1.048 8 K CA 1.324 57.555 56.287 -0.094 0.000 0.928 8 K CB -0.259 32.202 32.500 -0.066 0.000 0.713 8 K HN -0.046 nan 8.250 nan 0.000 0.442 9 S N 0.755 116.425 115.700 -0.049 0.000 2.343 9 S HA -0.188 4.280 4.470 -0.003 0.000 0.219 9 S C 2.156 176.742 174.600 -0.024 0.000 1.033 9 S CA 1.397 59.581 58.200 -0.028 0.000 1.014 9 S CB -0.316 62.872 63.200 -0.020 0.000 0.915 9 S HN 0.372 nan 8.310 nan 0.000 0.435 10 A N 0.794 123.592 122.820 -0.036 0.000 1.917 10 A HA -0.077 4.242 4.320 -0.003 0.000 0.219 10 A C 2.393 179.977 177.584 -0.001 0.000 1.182 10 A CA 2.120 54.143 52.037 -0.023 0.000 0.633 10 A CB -1.205 17.770 19.000 -0.042 0.000 0.819 10 A HN 0.492 nan 8.150 nan 0.000 0.448 11 V N 0.342 120.202 119.914 -0.090 0.000 2.358 11 V HA -0.216 3.902 4.120 -0.003 0.000 0.246 11 V C 3.012 179.129 176.094 0.037 0.000 1.047 11 V CA 2.446 64.634 62.300 -0.188 0.000 1.035 11 V CB -1.213 30.302 31.823 -0.513 0.000 0.658 11 V HN 0.873 nan 8.190 nan 0.000 0.452 12 T N -1.454 113.110 114.554 0.016 0.000 2.857 12 T HA -0.028 4.320 4.350 -0.003 0.000 0.266 12 T C 1.943 176.729 174.700 0.144 0.000 1.048 12 T CA 1.237 63.396 62.100 0.098 0.000 1.139 12 T CB -0.354 68.538 68.868 0.039 0.000 0.874 12 T HN 0.415 nan 8.240 nan 0.000 0.455 13 A N 1.454 124.325 122.820 0.085 0.000 1.883 13 A HA 0.110 4.428 4.320 -0.003 0.000 0.217 13 A C 2.340 179.962 177.584 0.064 0.000 1.186 13 A CA 1.590 53.667 52.037 0.067 0.000 0.624 13 A CB -0.995 18.025 19.000 0.033 0.000 0.822 13 A HN 0.483 nan 8.150 nan 0.000 0.444 14 L N -1.648 119.606 121.223 0.053 0.000 2.072 14 L HA -0.089 4.249 4.340 -0.003 0.000 0.205 14 L C 2.377 179.259 176.870 0.020 0.000 1.079 14 L CA 1.438 56.195 54.840 -0.138 0.000 0.752 14 L CB -0.315 41.659 42.059 -0.141 0.000 0.906 14 L HN 0.714 nan 8.230 nan 0.000 0.436 15 W N 0.216 121.560 121.300 0.074 0.000 2.392 15 W HA -0.118 4.542 4.660 -0.001 0.000 0.279 15 W C 1.859 178.453 176.519 0.124 0.000 1.225 15 W CA 1.209 58.642 57.345 0.147 0.000 1.233 15 W CB -0.232 29.340 29.460 0.187 0.000 1.122 15 W HN 0.353 nan 8.180 nan 0.000 0.561 16 G N 0.702 109.637 108.800 0.225 0.000 2.448 16 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.219 16 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.219 16 G C 1.483 176.433 174.900 0.082 0.000 1.127 16 G CA 0.595 45.775 45.100 0.133 0.000 0.766 16 G HN 0.250 nan 8.290 nan 0.000 0.552 17 K N -0.081 120.399 120.400 0.133 0.000 2.444 17 K HA 0.202 4.521 4.320 -0.003 0.000 0.193 17 K C 0.184 176.927 176.600 0.237 0.000 1.024 17 K CA -0.299 56.124 56.287 0.227 0.000 1.077 17 K CB 0.779 33.525 32.500 0.410 0.000 0.833 17 K HN 0.118 nan 8.250 nan 0.000 0.517 18 V N 3.211 123.170 119.914 0.075 0.000 2.572 18 V HA -0.035 4.084 4.120 -0.003 0.000 0.291 18 V C 0.352 176.311 176.094 -0.226 0.000 1.039 18 V CA -0.554 61.659 62.300 -0.145 0.000 1.055 18 V CB 0.677 32.161 31.823 -0.564 0.000 0.969 18 V HN 0.279 nan 8.190 nan 0.000 0.482 19 N N 4.458 123.007 118.700 -0.252 0.000 2.405 19 N HA 0.023 4.761 4.740 -0.003 0.000 0.260 19 N C 0.771 176.150 175.510 -0.218 0.000 1.152 19 N CA 0.008 52.935 53.050 -0.204 0.000 0.948 19 N CB 1.664 40.027 38.487 -0.206 0.000 1.111 19 N HN 0.556 nan 8.380 nan 0.000 0.485 20 V N 0.410 120.227 119.914 -0.160 0.000 3.461 20 V HA 0.089 4.208 4.120 -0.003 0.000 0.267 20 V C 0.851 176.900 176.094 -0.075 0.000 1.186 20 V CA 1.050 63.274 62.300 -0.126 0.000 1.154 20 V CB -0.115 31.669 31.823 -0.065 0.000 0.802 20 V HN 0.473 nan 8.190 nan 0.000 0.474 21 D N 0.219 120.571 120.400 -0.079 0.000 2.354 21 D HA 0.034 4.673 4.640 -0.003 0.000 0.209 21 D C 1.597 177.855 176.300 -0.070 0.000 1.015 21 D CA 0.570 54.536 54.000 -0.056 0.000 0.867 21 D CB 0.575 41.347 40.800 -0.047 0.000 0.933 21 D HN 0.565 nan 8.370 nan 0.000 0.520 22 E N 0.116 120.249 120.200 -0.111 0.000 2.354 22 E HA 0.040 4.388 4.350 -0.003 0.000 0.203 22 E C 2.371 178.885 176.600 -0.144 0.000 0.841 22 E CA 0.134 56.459 56.400 -0.125 0.000 1.046 22 E CB 0.132 29.739 29.700 -0.155 0.000 1.040 22 E HN -0.009 nan 8.360 nan 0.000 0.504 23 V N 1.708 121.501 119.914 -0.200 0.000 2.392 23 V HA -0.180 3.938 4.120 -0.003 0.000 0.249 23 V C 2.339 178.363 176.094 -0.117 0.000 1.059 23 V CA 2.222 64.393 62.300 -0.215 0.000 1.051 23 V CB -1.004 30.632 31.823 -0.312 0.000 0.658 23 V HN 0.323 nan 8.190 nan 0.000 0.455 24 G N 0.082 108.845 108.800 -0.061 0.000 2.421 24 G HA2 -0.140 3.818 3.960 -0.003 0.000 0.216 24 G HA3 -0.140 3.818 3.960 -0.003 0.000 0.216 24 G C 1.624 176.533 174.900 0.015 0.000 1.171 24 G CA 0.870 45.982 45.100 0.020 0.000 0.775 24 G HN 0.578 nan 8.290 nan 0.000 0.543 25 G N 0.442 109.238 108.800 -0.007 0.000 2.422 25 G HA2 -0.104 3.854 3.960 -0.003 0.000 0.218 25 G HA3 -0.104 3.854 3.960 -0.003 0.000 0.218 25 G C 1.579 176.461 174.900 -0.030 0.000 1.140 25 G CA 1.263 46.359 45.100 -0.008 0.000 0.775 25 G HN 0.504 nan 8.290 nan 0.000 0.545 26 E N 1.046 121.215 120.200 -0.052 0.000 2.077 26 E HA 0.010 4.358 4.350 -0.003 0.000 0.193 26 E C 2.640 179.214 176.600 -0.044 0.000 0.989 26 E CA 1.536 57.902 56.400 -0.056 0.000 0.800 26 E CB -0.480 29.169 29.700 -0.086 0.000 0.746 26 E HN 0.276 nan 8.360 nan 0.000 0.452 27 A N 0.332 123.129 122.820 -0.039 0.000 1.873 27 A HA -0.091 4.227 4.320 -0.003 0.000 0.215 27 A C 2.189 179.773 177.584 0.000 0.000 1.186 27 A CA 1.421 53.446 52.037 -0.019 0.000 0.616 27 A CB -0.828 18.160 19.000 -0.020 0.000 0.823 27 A HN 0.382 nan 8.150 nan 0.000 0.442 28 L N 0.214 121.439 121.223 0.003 0.000 2.046 28 L HA -0.007 4.331 4.340 -0.003 0.000 0.208 28 L C 2.415 179.236 176.870 -0.081 0.000 1.077 28 L CA 2.286 57.112 54.840 -0.023 0.000 0.747 28 L CB -1.169 40.879 42.059 -0.019 0.000 0.896 28 L HN 0.319 nan 8.230 nan 0.000 0.432 29 G N -0.753 108.006 108.800 -0.069 0.000 2.459 29 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.217 29 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.217 29 G C 1.772 176.624 174.900 -0.080 0.000 1.183 29 G CA 0.900 45.952 45.100 -0.079 0.000 0.776 29 G HN 0.388 nan 8.290 nan 0.000 0.552 30 R N -0.518 119.944 120.500 -0.063 0.000 2.105 30 R HA -0.022 4.316 4.340 -0.003 0.000 0.239 30 R C 2.533 178.785 176.300 -0.080 0.000 1.135 30 R CA 1.120 57.176 56.100 -0.074 0.000 0.967 30 R CB -0.478 29.787 30.300 -0.058 0.000 0.861 30 R HN 0.388 nan 8.270 nan 0.000 0.442 31 L N 0.632 121.840 121.223 -0.024 0.000 2.012 31 L HA -0.183 4.155 4.340 -0.003 0.000 0.210 31 L C 1.787 178.624 176.870 -0.056 0.000 1.073 31 L CA 1.661 56.529 54.840 0.047 0.000 0.748 31 L CB -0.284 41.817 42.059 0.069 0.000 0.891 31 L HN 0.065 nan 8.230 nan 0.000 0.431 32 L N -1.353 119.805 121.223 -0.109 0.000 2.141 32 L HA -0.136 4.202 4.340 -0.003 0.000 0.209 32 L C 2.360 179.148 176.870 -0.136 0.000 1.094 32 L CA 1.240 55.999 54.840 -0.134 0.000 0.763 32 L CB -0.859 41.097 42.059 -0.171 0.000 0.908 32 L HN 0.108 nan 8.230 nan 0.000 0.437 33 V N -1.858 117.972 119.914 -0.140 0.000 2.407 33 V HA -0.142 3.976 4.120 -0.003 0.000 0.245 33 V C 2.219 178.182 176.094 -0.217 0.000 1.041 33 V CA 1.117 63.332 62.300 -0.143 0.000 1.040 33 V CB -0.048 31.704 31.823 -0.119 0.000 0.671 33 V HN 0.208 nan 8.190 nan 0.000 0.455 34 V N -1.665 118.049 119.914 -0.334 0.000 2.649 34 V HA -0.014 4.104 4.120 -0.003 0.000 0.248 34 V C 0.607 176.198 176.094 -0.838 0.000 1.054 34 V CA 1.005 62.949 62.300 -0.594 0.000 1.073 34 V CB -0.429 30.927 31.823 -0.779 0.000 0.699 34 V HN 0.598 nan 8.190 nan 0.000 0.463 35 Y N -0.593 119.481 120.300 -0.377 0.000 2.748 35 Y HA 0.411 4.960 4.550 -0.002 0.000 0.359 35 Y C -2.019 173.322 175.900 -0.931 0.000 1.030 35 Y CA -2.870 54.696 58.100 -0.889 0.000 1.169 35 Y CB 0.450 38.259 38.460 -1.085 0.000 1.127 35 Y HN 0.166 nan 8.280 nan 0.000 0.644 36 P HA -0.172 nan 4.420 nan 0.000 0.221 36 P C 1.258 178.556 177.300 -0.004 0.000 1.145 36 P CA 1.500 64.530 63.100 -0.117 0.000 0.795 36 P CB -0.067 31.642 31.700 0.016 0.000 0.775 37 W N 0.150 121.540 121.300 0.149 0.000 2.468 37 W HA -0.117 4.541 4.660 -0.003 0.000 0.262 37 W C 1.459 178.108 176.519 0.216 0.000 1.241 37 W CA 1.490 58.920 57.345 0.141 0.000 1.232 37 W CB -2.491 27.043 29.460 0.124 0.000 1.124 37 W HN -0.065 nan 8.180 nan 0.000 0.597 38 T N -1.691 112.779 114.554 -0.140 0.000 2.962 38 T HA -0.183 4.165 4.350 -0.003 0.000 0.270 38 T C 1.549 176.507 174.700 0.430 0.000 1.088 38 T CA 1.478 63.708 62.100 0.216 0.000 1.127 38 T CB -0.610 68.288 68.868 0.050 0.000 0.883 38 T HN 0.464 nan 8.240 nan 0.000 0.493 39 Q N 1.159 121.102 119.800 0.240 0.000 2.297 39 Q HA -0.133 4.205 4.340 -0.003 0.000 0.208 39 Q C 2.480 178.632 176.000 0.254 0.000 0.981 39 Q CA 1.334 57.297 55.803 0.266 0.000 0.876 39 Q CB -0.354 28.457 28.738 0.121 0.000 0.921 39 Q HN 0.786 nan 8.270 nan 0.000 0.446 40 R N -0.219 120.370 120.500 0.148 0.000 2.193 40 R HA -0.123 4.216 4.340 -0.003 0.000 0.229 40 R C 1.002 177.154 176.300 -0.246 0.000 1.110 40 R CA 1.337 57.393 56.100 -0.075 0.000 0.988 40 R CB -0.336 29.848 30.300 -0.194 0.000 0.871 40 R HN 0.144 nan 8.270 nan 0.000 0.458 41 F N -0.170 119.728 119.950 -0.087 0.000 2.797 41 F HA 0.228 4.754 4.527 -0.002 0.000 0.302 41 F C 0.126 175.399 175.800 -0.878 0.000 1.130 41 F CA 0.107 57.821 58.000 -0.477 0.000 1.387 41 F CB 0.385 38.999 39.000 -0.643 0.000 1.107 41 F HN -0.080 nan 8.300 nan 0.000 0.577 42 F N -0.893 119.018 119.950 -0.065 0.000 2.749 42 F HA 0.244 4.770 4.527 -0.003 0.000 0.380 42 F C 1.152 176.921 175.800 -0.053 0.000 1.365 42 F CA -0.667 57.161 58.000 -0.286 0.000 1.186 42 F CB -0.377 38.281 39.000 -0.569 0.000 1.080 42 F HN -0.081 nan 8.300 nan 0.000 0.513 43 E N 0.156 120.420 120.200 0.106 0.000 2.268 43 E HA -0.143 4.205 4.350 -0.003 0.000 0.195 43 E C 2.065 178.773 176.600 0.179 0.000 0.995 43 E CA 1.429 57.902 56.400 0.121 0.000 0.836 43 E CB 0.073 29.806 29.700 0.055 0.000 0.763 43 E HN 0.408 nan 8.360 nan 0.000 0.491 44 S N -0.342 115.512 115.700 0.256 0.000 2.558 44 S HA 0.037 4.505 4.470 -0.003 0.000 0.217 44 S C 1.371 176.207 174.600 0.393 0.000 0.975 44 S CA -0.102 58.268 58.200 0.283 0.000 0.912 44 S CB -0.328 63.033 63.200 0.269 0.000 0.776 44 S HN 0.201 nan 8.310 nan 0.000 0.526 45 F N 2.455 122.487 119.950 0.137 0.000 2.802 45 F HA 0.279 4.804 4.527 -0.003 0.000 0.300 45 F C 2.019 177.863 175.800 0.074 0.000 1.168 45 F CA 0.097 58.171 58.000 0.122 0.000 1.433 45 F CB -0.166 38.934 39.000 0.168 0.000 1.115 45 F HN 0.556 nan 8.300 nan 0.000 0.582 46 G N 0.521 109.453 108.800 0.219 0.000 2.509 46 G HA2 -0.341 3.617 3.960 -0.003 0.000 0.256 46 G HA3 -0.341 3.617 3.960 -0.003 0.000 0.256 46 G C -0.633 174.335 174.900 0.112 0.000 1.152 46 G CA -0.107 45.067 45.100 0.124 0.000 0.951 46 G HN 0.216 nan 8.290 nan 0.000 0.559 47 D N 1.506 121.953 120.400 0.078 0.000 2.358 47 D HA 0.482 5.120 4.640 -0.003 0.000 0.258 47 D C 1.048 177.385 176.300 0.061 0.000 1.223 47 D CA 0.151 54.186 54.000 0.058 0.000 0.886 47 D CB 0.112 40.934 40.800 0.037 0.000 1.120 47 D HN 0.454 nan 8.370 nan 0.000 0.482 48 L N 2.911 124.167 121.223 0.056 0.000 3.366 48 L HA 0.092 4.430 4.340 -0.003 0.000 0.304 48 L C 1.620 178.504 176.870 0.024 0.000 1.292 48 L CA -0.168 54.696 54.840 0.040 0.000 1.012 48 L CB 0.323 42.413 42.059 0.052 0.000 1.414 48 L HN 0.315 nan 8.230 nan 0.000 0.603 49 S N -1.614 114.099 115.700 0.022 0.000 2.461 49 S HA 0.028 4.496 4.470 -0.003 0.000 0.228 49 S C 0.963 175.567 174.600 0.007 0.000 1.005 49 S CA 0.578 58.788 58.200 0.017 0.000 0.942 49 S CB -0.248 62.963 63.200 0.018 0.000 0.776 49 S HN 0.464 nan 8.310 nan 0.000 0.514 50 T N -3.034 111.520 114.554 0.001 0.000 2.896 50 T HA 0.579 4.927 4.350 -0.003 0.000 0.297 50 T C -2.788 171.903 174.700 -0.016 0.000 1.108 50 T CA -1.781 60.315 62.100 -0.007 0.000 1.004 50 T CB 1.516 70.381 68.868 -0.006 0.000 1.159 50 T HN -0.259 nan 8.240 nan 0.000 0.499 51 P HA -0.080 nan 4.420 nan 0.000 0.216 51 P C 0.877 178.162 177.300 -0.026 0.000 1.153 51 P CA 1.170 64.250 63.100 -0.033 0.000 0.858 51 P CB -0.002 31.676 31.700 -0.037 0.000 0.789 52 D N -1.030 119.359 120.400 -0.019 0.000 2.117 52 D HA -0.105 4.533 4.640 -0.003 0.000 0.197 52 D C 2.021 178.314 176.300 -0.012 0.000 0.987 52 D CA 1.501 55.492 54.000 -0.015 0.000 0.829 52 D CB -0.835 39.957 40.800 -0.012 0.000 0.961 52 D HN 0.044 nan 8.370 nan 0.000 0.460 53 A N 0.486 123.302 122.820 -0.007 0.000 1.877 53 A HA -0.152 4.167 4.320 -0.003 0.000 0.216 53 A C 2.516 180.101 177.584 0.001 0.000 1.186 53 A CA 1.426 53.464 52.037 0.000 0.000 0.620 53 A CB -0.818 18.187 19.000 0.007 0.000 0.822 53 A HN 0.142 nan 8.150 nan 0.000 0.443 54 V N 0.187 120.097 119.914 -0.007 0.000 2.261 54 V HA -0.309 3.809 4.120 -0.003 0.000 0.246 54 V C 2.698 178.781 176.094 -0.018 0.000 1.047 54 V CA 2.126 64.418 62.300 -0.014 0.000 1.015 54 V CB -0.740 31.061 31.823 -0.036 0.000 0.642 54 V HN 0.519 nan 8.190 nan 0.000 0.446 55 M N 0.548 120.133 119.600 -0.024 0.000 2.213 55 M HA -0.030 4.448 4.480 -0.003 0.000 0.263 55 M C 2.089 178.377 176.300 -0.020 0.000 1.062 55 M CA 1.961 57.245 55.300 -0.026 0.000 1.105 55 M CB -1.585 30.998 32.600 -0.028 0.000 1.385 55 M HN 0.459 nan 8.290 nan 0.000 0.417 56 G N 0.047 108.838 108.800 -0.015 0.000 3.042 56 G HA2 -0.065 3.893 3.960 -0.003 0.000 0.212 56 G HA3 -0.065 3.893 3.960 -0.003 0.000 0.212 56 G C 0.555 175.449 174.900 -0.009 0.000 1.166 56 G CA -0.282 44.810 45.100 -0.014 0.000 0.767 56 G HN 0.379 nan 8.290 nan 0.000 0.546 57 N N 1.615 120.315 118.700 -0.001 0.000 2.438 57 N HA 0.074 4.813 4.740 -0.003 0.000 0.267 57 N C -1.082 174.424 175.510 -0.006 0.000 1.222 57 N CA -1.428 51.626 53.050 0.007 0.000 0.930 57 N CB 2.047 40.558 38.487 0.040 0.000 1.083 57 N HN -0.018 nan 8.380 nan 0.000 0.476 58 P HA -0.110 nan 4.420 nan 0.000 0.218 58 P C 0.681 177.938 177.300 -0.072 0.000 1.149 58 P CA 1.305 64.379 63.100 -0.043 0.000 0.817 58 P CB 0.462 32.133 31.700 -0.049 0.000 0.785 59 K N -0.348 119.970 120.400 -0.137 0.000 2.148 59 K HA -0.029 4.290 4.320 -0.003 0.000 0.204 59 K C 2.094 178.655 176.600 -0.066 0.000 1.050 59 K CA 0.889 56.991 56.287 -0.310 0.000 0.942 59 K CB -0.521 31.483 32.500 -0.825 0.000 0.724 59 K HN -0.015 nan 8.250 nan 0.000 0.446 60 V N 2.319 122.294 119.914 0.102 0.000 2.307 60 V HA -0.248 3.870 4.120 -0.003 0.000 0.245 60 V C 2.439 178.580 176.094 0.079 0.000 1.045 60 V CA 1.594 63.991 62.300 0.162 0.000 1.024 60 V CB -0.433 31.434 31.823 0.074 0.000 0.651 60 V HN 0.317 nan 8.190 nan 0.000 0.449 61 K N 1.099 121.517 120.400 0.030 0.000 2.057 61 K HA -0.146 4.172 4.320 -0.003 0.000 0.207 61 K C 2.124 178.740 176.600 0.026 0.000 1.049 61 K CA 1.958 58.253 56.287 0.013 0.000 0.931 61 K CB -0.478 32.017 32.500 -0.009 0.000 0.714 61 K HN 0.384 nan 8.250 nan 0.000 0.440 62 A N 1.738 124.570 122.820 0.020 0.000 1.877 62 A HA -0.153 4.166 4.320 -0.003 0.000 0.216 62 A C 2.209 179.838 177.584 0.076 0.000 1.186 62 A CA 1.523 53.575 52.037 0.026 0.000 0.620 62 A CB -0.674 18.318 19.000 -0.012 0.000 0.822 62 A HN 0.364 nan 8.150 nan 0.000 0.443 63 L N 0.270 121.572 121.223 0.132 0.000 2.056 63 L HA 0.012 4.350 4.340 -0.003 0.000 0.207 63 L C 2.389 179.363 176.870 0.172 0.000 1.078 63 L CA 2.288 57.253 54.840 0.209 0.000 0.749 63 L CB -1.312 40.980 42.059 0.388 0.000 0.901 63 L HN 0.311 nan 8.230 nan 0.000 0.433 64 G N -0.637 108.242 108.800 0.132 0.000 2.469 64 G HA2 -0.385 3.573 3.960 -0.003 0.000 0.219 64 G HA3 -0.385 3.573 3.960 -0.003 0.000 0.219 64 G C 1.758 176.724 174.900 0.110 0.000 1.150 64 G CA 1.026 46.191 45.100 0.107 0.000 0.763 64 G HN 0.460 nan 8.290 nan 0.000 0.561 65 K N 0.403 120.854 120.400 0.084 0.000 2.057 65 K HA -0.067 4.252 4.320 -0.003 0.000 0.207 65 K C 2.509 179.176 176.600 0.111 0.000 1.049 65 K CA 1.300 57.632 56.287 0.076 0.000 0.931 65 K CB -0.142 32.385 32.500 0.046 0.000 0.714 65 K HN 0.234 nan 8.250 nan 0.000 0.440 66 K N 0.067 120.538 120.400 0.119 0.000 2.057 66 K HA -0.100 4.218 4.320 -0.003 0.000 0.207 66 K C 1.978 178.676 176.600 0.164 0.000 1.049 66 K CA 1.356 57.719 56.287 0.127 0.000 0.931 66 K CB -0.008 32.565 32.500 0.123 0.000 0.714 66 K HN -0.016 nan 8.250 nan 0.000 0.440 67 V N 1.580 121.614 119.914 0.201 0.000 2.295 67 V HA -0.242 3.876 4.120 -0.003 0.000 0.246 67 V C 2.189 178.521 176.094 0.397 0.000 1.049 67 V CA 1.446 63.906 62.300 0.266 0.000 1.024 67 V CB -0.394 31.601 31.823 0.287 0.000 0.648 67 V HN 0.239 nan 8.190 nan 0.000 0.447 68 L N 1.247 122.681 121.223 0.352 0.000 2.083 68 L HA -0.041 4.298 4.340 -0.003 0.000 0.209 68 L C 2.381 179.526 176.870 0.458 0.000 1.083 68 L CA 2.244 57.346 54.840 0.436 0.000 0.752 68 L CB -1.179 41.016 42.059 0.227 0.000 0.899 68 L HN 0.308 nan 8.230 nan 0.000 0.433 69 G N -1.347 107.627 108.800 0.289 0.000 2.422 69 G HA2 -0.260 3.699 3.960 -0.003 0.000 0.218 69 G HA3 -0.260 3.699 3.960 -0.003 0.000 0.218 69 G C 1.594 176.611 174.900 0.195 0.000 1.146 69 G CA 0.753 45.991 45.100 0.229 0.000 0.769 69 G HN 0.590 nan 8.290 nan 0.000 0.547 70 A N 0.272 123.193 122.820 0.168 0.000 1.898 70 A HA 0.206 4.524 4.320 -0.003 0.000 0.216 70 A C 2.143 179.806 177.584 0.131 0.000 1.181 70 A CA 1.068 53.128 52.037 0.038 0.000 0.620 70 A CB -0.478 18.535 19.000 0.021 0.000 0.819 70 A HN 0.293 nan 8.150 nan 0.000 0.442 71 F N 0.708 120.812 119.950 0.257 0.000 2.134 71 F HA -0.177 4.349 4.527 -0.002 0.000 0.299 71 F C 2.882 178.712 175.800 0.049 0.000 1.097 71 F CA 1.762 59.877 58.000 0.192 0.000 1.264 71 F CB -0.334 38.797 39.000 0.217 0.000 1.001 71 F HN 0.143 nan 8.300 nan 0.000 0.479 72 S N -0.414 115.517 115.700 0.385 0.000 2.359 72 S HA -0.249 4.219 4.470 -0.003 0.000 0.224 72 S C 1.851 176.518 174.600 0.113 0.000 1.035 72 S CA 1.478 59.840 58.200 0.270 0.000 1.018 72 S CB -0.462 63.025 63.200 0.477 0.000 0.876 72 S HN 0.379 nan 8.310 nan 0.000 0.448 73 D N 0.958 121.423 120.400 0.109 0.000 2.103 73 D HA -0.121 4.517 4.640 -0.003 0.000 0.190 73 D C 2.158 178.513 176.300 0.091 0.000 0.997 73 D CA 1.508 55.544 54.000 0.059 0.000 0.833 73 D CB -0.726 40.013 40.800 -0.102 0.000 0.961 73 D HN 0.427 nan 8.370 nan 0.000 0.447 74 G N 1.209 110.068 108.800 0.099 0.000 2.529 74 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.219 74 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.219 74 G C 2.008 176.960 174.900 0.087 0.000 1.177 74 G CA 0.826 46.062 45.100 0.227 0.000 0.773 74 G HN 0.345 nan 8.290 nan 0.000 0.573 75 L N 0.618 121.817 121.223 -0.040 0.000 2.081 75 L HA -0.165 4.173 4.340 -0.003 0.000 0.212 75 L C 3.239 180.038 176.870 -0.118 0.000 1.080 75 L CA 1.142 55.887 54.840 -0.158 0.000 0.754 75 L CB -0.292 41.544 42.059 -0.373 0.000 0.893 75 L HN 0.353 nan 8.230 nan 0.000 0.433 76 A N -1.788 120.973 122.820 -0.100 0.000 2.208 76 A HA -0.067 4.252 4.320 -0.003 0.000 0.209 76 A C 0.558 177.836 177.584 -0.510 0.000 1.161 76 A CA 0.648 52.533 52.037 -0.253 0.000 0.782 76 A CB -0.471 18.386 19.000 -0.240 0.000 0.816 76 A HN 0.562 nan 8.150 nan 0.000 0.477 77 H N -1.422 117.640 119.070 -0.014 0.000 2.901 77 H HA 0.335 4.888 4.556 -0.004 0.000 0.227 77 H C 0.682 176.030 175.328 0.032 0.000 1.390 77 H CA -0.393 55.654 56.048 -0.002 0.000 1.120 77 H CB 0.078 29.828 29.762 -0.020 0.000 2.131 77 H HN 0.211 nan 8.280 nan 0.000 0.549 78 L N 0.756 122.036 121.223 0.095 0.000 2.349 78 L HA -0.174 4.165 4.340 -0.003 0.000 0.220 78 L C 1.525 178.504 176.870 0.182 0.000 1.130 78 L CA 1.401 56.323 54.840 0.137 0.000 0.791 78 L CB -0.015 42.104 42.059 0.099 0.000 0.918 78 L HN 0.560 nan 8.230 nan 0.000 0.444 79 D N -2.237 118.221 120.400 0.097 0.000 2.360 79 D HA -0.071 4.567 4.640 -0.003 0.000 0.210 79 D C 0.623 176.938 176.300 0.025 0.000 1.047 79 D CA 0.187 54.199 54.000 0.019 0.000 0.854 79 D CB -0.089 40.708 40.800 -0.005 0.000 0.936 79 D HN 0.175 nan 8.370 nan 0.000 0.514 80 N N 0.333 119.080 118.700 0.079 0.000 2.673 80 N HA 0.161 4.899 4.740 -0.003 0.000 0.265 80 N C 0.541 176.096 175.510 0.074 0.000 1.709 80 N CA -0.192 52.886 53.050 0.047 0.000 0.792 80 N CB 0.135 38.631 38.487 0.014 0.000 1.286 80 N HN -0.065 nan 8.380 nan 0.000 0.506 81 L N -0.190 121.108 121.223 0.126 0.000 2.201 81 L HA -0.021 4.317 4.340 -0.003 0.000 0.212 81 L C 2.380 179.365 176.870 0.191 0.000 1.105 81 L CA 0.789 55.761 54.840 0.220 0.000 0.775 81 L CB -0.112 42.053 42.059 0.175 0.000 0.913 81 L HN 0.379 nan 8.230 nan 0.000 0.440 82 K N 0.645 121.071 120.400 0.044 0.000 2.001 82 K HA -0.140 4.178 4.320 -0.003 0.000 0.208 82 K C 2.035 178.598 176.600 -0.061 0.000 1.048 82 K CA 1.586 57.837 56.287 -0.059 0.000 0.932 82 K CB -0.315 32.062 32.500 -0.206 0.000 0.715 82 K HN 0.325 nan 8.250 nan 0.000 0.437 83 G N 0.322 109.078 108.800 -0.075 0.000 2.421 83 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.216 83 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.216 83 G C 1.465 176.287 174.900 -0.130 0.000 1.171 83 G CA 1.485 46.527 45.100 -0.097 0.000 0.775 83 G HN 0.352 nan 8.290 nan 0.000 0.543 84 T N 0.856 115.316 114.554 -0.156 0.000 2.699 84 T HA -0.135 4.213 4.350 -0.003 0.000 0.268 84 T C 1.726 176.177 174.700 -0.414 0.000 1.036 84 T CA 1.178 63.085 62.100 -0.321 0.000 1.147 84 T CB -0.306 68.358 68.868 -0.339 0.000 0.862 84 T HN 0.262 nan 8.240 nan 0.000 0.446 85 F N 0.528 120.395 119.950 -0.138 0.000 2.693 85 F HA 0.508 5.033 4.527 -0.004 0.000 0.303 85 F C 2.056 177.782 175.800 -0.124 0.000 1.097 85 F CA -0.461 57.450 58.000 -0.148 0.000 1.330 85 F CB -0.365 38.525 39.000 -0.183 0.000 1.067 85 F HN 0.089 nan 8.300 nan 0.000 0.565 86 A N 0.543 123.360 122.820 -0.005 0.000 1.859 86 A HA -0.271 4.047 4.320 -0.003 0.000 0.217 86 A C 2.438 180.014 177.584 -0.014 0.000 1.198 86 A CA 2.754 54.786 52.037 -0.009 0.000 0.629 86 A CB -1.358 17.621 19.000 -0.036 0.000 0.830 86 A HN 0.401 nan 8.150 nan 0.000 0.446 87 T N -1.338 113.191 114.554 -0.041 0.000 2.746 87 T HA -0.085 4.264 4.350 -0.003 0.000 0.267 87 T C 1.837 176.531 174.700 -0.009 0.000 1.039 87 T CA 1.486 63.565 62.100 -0.035 0.000 1.142 87 T CB -0.652 68.185 68.868 -0.051 0.000 0.866 87 T HN 0.282 nan 8.240 nan 0.000 0.444 88 L N 1.051 122.279 121.223 0.009 0.000 2.131 88 L HA -0.074 4.264 4.340 -0.003 0.000 0.210 88 L C 3.201 180.142 176.870 0.117 0.000 1.092 88 L CA 1.324 56.224 54.840 0.101 0.000 0.759 88 L CB -0.675 41.444 42.059 0.100 0.000 0.903 88 L HN 0.372 nan 8.230 nan 0.000 0.435 89 S N -0.549 115.164 115.700 0.022 0.000 2.368 89 S HA -0.210 4.259 4.470 -0.003 0.000 0.224 89 S C 2.025 176.588 174.600 -0.062 0.000 1.029 89 S CA 1.237 59.412 58.200 -0.041 0.000 0.988 89 S CB -0.149 63.034 63.200 -0.028 0.000 0.838 89 S HN 0.382 nan 8.310 nan 0.000 0.462 90 E N 0.958 121.131 120.200 -0.045 0.000 2.058 90 E HA -0.171 4.178 4.350 -0.003 0.000 0.194 90 E C 2.146 178.697 176.600 -0.083 0.000 0.997 90 E CA 1.415 57.774 56.400 -0.068 0.000 0.801 90 E CB -0.613 29.060 29.700 -0.045 0.000 0.746 90 E HN 0.488 nan 8.360 nan 0.000 0.450 91 L N 0.932 122.119 121.223 -0.061 0.000 1.956 91 L HA -0.211 4.128 4.340 -0.003 0.000 0.216 91 L C 2.300 179.065 176.870 -0.175 0.000 1.073 91 L CA 2.389 57.154 54.840 -0.126 0.000 0.762 91 L CB -1.044 40.927 42.059 -0.146 0.000 0.889 91 L HN 0.178 nan 8.230 nan 0.000 0.433 92 H N -1.910 117.096 119.070 -0.106 0.000 2.462 92 H HA -0.037 4.518 4.556 -0.003 0.000 0.292 92 H C 2.097 177.412 175.328 -0.022 0.000 1.049 92 H CA 1.565 57.580 56.048 -0.055 0.000 1.334 92 H CB -0.232 29.498 29.762 -0.053 0.000 1.404 92 H HN 0.425 nan 8.280 nan 0.000 0.544 93 C N -0.422 118.845 119.300 -0.056 0.000 2.587 93 C HA 0.011 4.470 4.460 -0.003 0.000 0.287 93 C C 2.191 177.044 174.990 -0.228 0.000 1.374 93 C CA 0.233 59.058 59.018 -0.321 0.000 1.770 93 C CB -0.013 27.190 27.740 -0.895 0.000 2.137 93 C HN 0.558 nan 8.230 nan 0.000 0.550 94 D N 0.902 121.172 120.400 -0.216 0.000 2.149 94 D HA -0.080 4.558 4.640 -0.003 0.000 0.201 94 D C 2.042 178.178 176.300 -0.274 0.000 0.972 94 D CA 1.278 55.187 54.000 -0.152 0.000 0.835 94 D CB -0.204 40.541 40.800 -0.092 0.000 0.966 94 D HN 0.347 nan 8.370 nan 0.000 0.476 95 K N 0.170 120.391 120.400 -0.299 0.000 2.190 95 K HA 0.184 4.502 4.320 -0.003 0.000 0.202 95 K C 1.984 178.311 176.600 -0.455 0.000 1.045 95 K CA 0.416 56.525 56.287 -0.297 0.000 0.976 95 K CB -0.074 32.329 32.500 -0.161 0.000 0.849 95 K HN 0.023 nan 8.250 nan 0.000 0.468 96 L N -0.178 120.833 121.223 -0.353 0.000 2.307 96 L HA 0.067 4.405 4.340 -0.003 0.000 0.211 96 L C -0.067 176.836 176.870 0.055 0.000 1.099 96 L CA 0.300 55.066 54.840 -0.123 0.000 0.816 96 L CB -0.329 41.669 42.059 -0.101 0.000 0.952 96 L HN 0.409 nan 8.230 nan 0.000 0.455 97 H N -1.491 117.713 119.070 0.222 0.000 2.839 97 H HA -0.103 4.452 4.556 -0.003 0.000 0.298 97 H C 0.015 175.547 175.328 0.341 0.000 1.224 97 H CA 0.137 56.362 56.048 0.295 0.000 1.144 97 H CB -2.385 27.514 29.762 0.228 0.000 1.372 97 H HN 0.087 nan 8.280 nan 0.000 0.408 98 V N 1.569 121.659 119.914 0.293 0.000 2.529 98 V HA -0.033 4.086 4.120 -0.003 0.000 0.292 98 V C 1.358 177.499 176.094 0.079 0.000 1.028 98 V CA 0.037 62.380 62.300 0.071 0.000 1.074 98 V CB 1.349 33.160 31.823 -0.019 0.000 0.958 98 V HN 0.310 nan 8.190 nan 0.000 0.481 99 D N 7.973 128.373 120.400 -0.001 0.000 2.458 99 D HA 0.051 4.689 4.640 -0.003 0.000 0.243 99 D C -1.310 174.690 176.300 -0.500 0.000 1.146 99 D CA -1.258 52.621 54.000 -0.201 0.000 0.877 99 D CB 1.905 42.630 40.800 -0.126 0.000 1.176 99 D HN 0.309 nan 8.370 nan 0.000 0.461 100 P HA -0.151 nan 4.420 nan 0.000 0.225 100 P C 0.968 177.899 177.300 -0.615 0.000 1.148 100 P CA 0.743 63.242 63.100 -1.003 0.000 0.779 100 P CB 0.360 31.880 31.700 -0.300 0.000 0.780 101 E N 1.033 121.031 120.200 -0.336 0.000 2.209 101 E HA -0.182 4.166 4.350 -0.003 0.000 0.196 101 E C 1.710 178.227 176.600 -0.138 0.000 0.993 101 E CA 1.280 57.578 56.400 -0.169 0.000 0.819 101 E CB -0.915 28.719 29.700 -0.110 0.000 0.745 101 E HN 0.144 nan 8.360 nan 0.000 0.477 102 N N -0.366 118.215 118.700 -0.198 0.000 2.396 102 N HA -0.101 4.637 4.740 -0.003 0.000 0.180 102 N C 1.061 176.630 175.510 0.097 0.000 1.028 102 N CA 0.762 53.787 53.050 -0.041 0.000 0.893 102 N CB -0.176 38.331 38.487 0.033 0.000 0.967 102 N HN 0.245 nan 8.380 nan 0.000 0.440 103 F N 1.473 121.427 119.950 0.006 0.000 2.206 103 F HA 0.073 4.599 4.527 -0.003 0.000 0.298 103 F C 2.502 178.311 175.800 0.015 0.000 1.090 103 F CA 0.259 58.251 58.000 -0.013 0.000 1.323 103 F CB -0.928 38.040 39.000 -0.053 0.000 1.028 103 F HN -0.002 nan 8.300 nan 0.000 0.492 104 R N 0.814 121.414 120.500 0.166 0.000 2.073 104 R HA -0.125 4.213 4.340 -0.003 0.000 0.234 104 R C 2.193 178.536 176.300 0.073 0.000 1.134 104 R CA 1.244 57.405 56.100 0.103 0.000 0.952 104 R CB -0.453 29.877 30.300 0.051 0.000 0.850 104 R HN 0.277 nan 8.270 nan 0.000 0.433 105 L N 0.664 121.888 121.223 0.003 0.000 2.012 105 L HA -0.221 4.118 4.340 -0.003 0.000 0.210 105 L C 2.534 179.427 176.870 0.039 0.000 1.073 105 L CA 0.795 55.580 54.840 -0.090 0.000 0.748 105 L CB -0.589 41.227 42.059 -0.406 0.000 0.891 105 L HN 0.274 nan 8.230 nan 0.000 0.431 106 L N 0.487 121.771 121.223 0.102 0.000 2.046 106 L HA -0.079 4.259 4.340 -0.003 0.000 0.208 106 L C 2.373 179.343 176.870 0.168 0.000 1.077 106 L CA 2.149 57.084 54.840 0.159 0.000 0.747 106 L CB -1.207 40.978 42.059 0.211 0.000 0.896 106 L HN 0.144 nan 8.230 nan 0.000 0.432 107 G N -0.768 108.159 108.800 0.211 0.000 2.440 107 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.218 107 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.218 107 G C 1.445 176.409 174.900 0.107 0.000 1.154 107 G CA 0.871 46.090 45.100 0.199 0.000 0.767 107 G HN 0.458 nan 8.290 nan 0.000 0.552 108 N N 0.303 119.069 118.700 0.111 0.000 2.188 108 N HA -0.082 4.656 4.740 -0.003 0.000 0.184 108 N C 2.324 177.886 175.510 0.086 0.000 1.018 108 N CA 0.929 54.040 53.050 0.102 0.000 0.858 108 N CB -0.528 38.023 38.487 0.108 0.000 0.989 108 N HN 0.184 nan 8.380 nan 0.000 0.426 109 V N 1.292 121.268 119.914 0.103 0.000 2.332 109 V HA -0.192 3.927 4.120 -0.003 0.000 0.248 109 V C 2.315 178.409 176.094 0.001 0.000 1.055 109 V CA 1.135 63.481 62.300 0.077 0.000 1.038 109 V CB -0.521 31.371 31.823 0.116 0.000 0.651 109 V HN 0.223 nan 8.190 nan 0.000 0.450 110 L N -0.173 121.033 121.223 -0.028 0.000 2.093 110 L HA -0.087 4.251 4.340 -0.003 0.000 0.208 110 L C 2.321 179.112 176.870 -0.133 0.000 1.085 110 L CA 1.736 56.507 54.840 -0.115 0.000 0.755 110 L CB -0.453 41.453 42.059 -0.255 0.000 0.904 110 L HN 0.120 nan 8.230 nan 0.000 0.435 111 V N -1.174 118.698 119.914 -0.070 0.000 2.343 111 V HA -0.351 3.768 4.120 -0.003 0.000 0.247 111 V C 2.614 178.594 176.094 -0.191 0.000 1.051 111 V CA 1.922 64.178 62.300 -0.073 0.000 1.036 111 V CB -0.805 31.090 31.823 0.120 0.000 0.654 111 V HN 0.639 nan 8.190 nan 0.000 0.451 112 C N -0.810 118.440 119.300 -0.083 0.000 2.425 112 C HA -0.088 4.370 4.460 -0.003 0.000 0.277 112 C C 2.750 177.671 174.990 -0.115 0.000 1.280 112 C CA 0.730 59.698 59.018 -0.082 0.000 1.744 112 C CB -0.779 26.943 27.740 -0.030 0.000 1.989 112 C HN 0.443 nan 8.230 nan 0.000 0.491 113 V N 0.966 120.814 119.914 -0.110 0.000 2.427 113 V HA -0.195 3.924 4.120 -0.003 0.000 0.248 113 V C 2.306 178.315 176.094 -0.141 0.000 1.051 113 V CA 1.733 63.985 62.300 -0.080 0.000 1.048 113 V CB -0.543 31.225 31.823 -0.091 0.000 0.666 113 V HN 0.557 nan 8.190 nan 0.000 0.456 114 L N 0.049 121.101 121.223 -0.285 0.000 2.046 114 L HA -0.152 4.186 4.340 -0.003 0.000 0.208 114 L C 2.738 179.309 176.870 -0.498 0.000 1.077 114 L CA 1.574 56.202 54.840 -0.354 0.000 0.747 114 L CB -0.847 40.821 42.059 -0.651 0.000 0.896 114 L HN 0.358 nan 8.230 nan 0.000 0.432 115 A N -0.921 121.424 122.820 -0.791 0.000 1.902 115 A HA -0.283 4.035 4.320 -0.003 0.000 0.217 115 A C 2.221 179.782 177.584 -0.037 0.000 1.181 115 A CA 1.755 53.541 52.037 -0.418 0.000 0.623 115 A CB -1.006 17.882 19.000 -0.187 0.000 0.818 115 A HN 0.539 nan 8.150 nan 0.000 0.443 116 H N -2.388 116.595 119.070 -0.144 0.000 2.353 116 H HA -0.232 4.322 4.556 -0.003 0.000 0.300 116 H C 2.201 177.477 175.328 -0.086 0.000 1.090 116 H CA 1.887 57.883 56.048 -0.086 0.000 1.327 116 H CB -0.008 29.703 29.762 -0.085 0.000 1.383 116 H HN 0.707 nan 8.280 nan 0.000 0.508 117 H N -0.673 118.244 119.070 -0.256 0.000 2.343 117 H HA -0.046 4.509 4.556 -0.003 0.000 0.303 117 H C 1.435 176.470 175.328 -0.488 0.000 1.068 117 H CA 1.821 57.571 56.048 -0.496 0.000 1.359 117 H CB -0.148 29.227 29.762 -0.646 0.000 1.402 117 H HN 0.268 nan 8.280 nan 0.000 0.515 118 F N -0.255 119.624 119.950 -0.119 0.000 2.746 118 F HA 0.208 4.733 4.527 -0.002 0.000 0.297 118 F C 2.035 177.825 175.800 -0.016 0.000 1.113 118 F CA 0.376 58.326 58.000 -0.083 0.000 1.367 118 F CB 0.075 39.107 39.000 0.053 0.000 1.111 118 F HN 0.449 nan 8.300 nan 0.000 0.590 119 G N 2.066 110.945 108.800 0.132 0.000 2.672 119 G HA2 -0.490 3.468 3.960 -0.003 0.000 0.324 119 G HA3 -0.490 3.468 3.960 -0.003 0.000 0.324 119 G C 1.394 176.407 174.900 0.188 0.000 1.286 119 G CA 0.953 46.129 45.100 0.127 0.000 1.004 119 G HN 0.456 nan 8.290 nan 0.000 0.548 120 K N 0.806 121.284 120.400 0.129 0.000 2.209 120 K HA -0.008 4.310 4.320 -0.003 0.000 0.204 120 K C 2.029 178.708 176.600 0.131 0.000 1.048 120 K CA 2.037 58.394 56.287 0.117 0.000 0.940 120 K CB -0.219 32.324 32.500 0.073 0.000 0.729 120 K HN 0.648 nan 8.250 nan 0.000 0.451 121 E N 0.205 120.503 120.200 0.163 0.000 2.209 121 E HA -0.149 4.200 4.350 -0.003 0.000 0.196 121 E C -0.029 176.675 176.600 0.173 0.000 0.993 121 E CA 0.589 57.081 56.400 0.154 0.000 0.819 121 E CB -0.093 29.725 29.700 0.197 0.000 0.745 121 E HN 0.306 nan 8.360 nan 0.000 0.477 122 F N 2.718 122.717 119.950 0.083 0.000 2.626 122 F HA 0.033 4.558 4.527 -0.003 0.000 0.353 122 F C 0.579 176.414 175.800 0.059 0.000 1.230 122 F CA -0.392 57.647 58.000 0.065 0.000 1.298 122 F CB -0.363 38.696 39.000 0.098 0.000 1.670 122 F HN -0.227 nan 8.300 nan 0.000 0.633 123 T N 1.417 115.901 114.554 -0.117 0.000 2.748 123 T HA 0.160 4.508 4.350 -0.003 0.000 0.304 123 T C -1.616 172.962 174.700 -0.203 0.000 1.041 123 T CA -1.297 60.742 62.100 -0.102 0.000 1.033 123 T CB 0.919 69.745 68.868 -0.070 0.000 0.995 123 T HN 0.165 nan 8.240 nan 0.000 0.536 124 P HA 0.025 nan 4.420 nan 0.000 0.215 124 P C -1.485 175.745 177.300 -0.117 0.000 1.153 124 P CA 1.035 64.077 63.100 -0.096 0.000 0.853 124 P CB -1.157 30.522 31.700 -0.036 0.000 0.788 125 P HA -0.085 nan 4.420 nan 0.000 0.217 125 P C 1.651 178.874 177.300 -0.128 0.000 1.150 125 P CA 0.956 64.002 63.100 -0.090 0.000 0.832 125 P CB -0.422 31.239 31.700 -0.065 0.000 0.787 126 V N 0.066 119.865 119.914 -0.192 0.000 2.343 126 V HA -0.267 3.852 4.120 -0.003 0.000 0.247 126 V C 2.711 178.628 176.094 -0.295 0.000 1.051 126 V CA 1.901 64.068 62.300 -0.221 0.000 1.036 126 V CB -1.169 30.490 31.823 -0.273 0.000 0.654 126 V HN 0.203 nan 8.190 nan 0.000 0.451 127 Q N -0.110 119.350 119.800 -0.566 0.000 2.084 127 Q HA -0.211 4.127 4.340 -0.003 0.000 0.202 127 Q C 2.290 178.273 176.000 -0.030 0.000 0.978 127 Q CA 1.899 57.485 55.803 -0.361 0.000 0.844 127 Q CB -0.270 28.315 28.738 -0.255 0.000 0.898 127 Q HN 0.618 nan 8.270 nan 0.000 0.426 128 A N 1.088 123.871 122.820 -0.062 0.000 1.892 128 A HA -0.226 4.093 4.320 -0.003 0.000 0.218 128 A C 2.327 179.899 177.584 -0.020 0.000 1.188 128 A CA 2.108 54.131 52.037 -0.022 0.000 0.631 128 A CB -1.173 17.805 19.000 -0.036 0.000 0.822 128 A HN 0.592 nan 8.150 nan 0.000 0.447 129 A N -1.646 121.142 122.820 -0.053 0.000 1.883 129 A HA -0.124 4.195 4.320 -0.003 0.000 0.217 129 A C 2.111 179.627 177.584 -0.113 0.000 1.186 129 A CA 1.698 53.671 52.037 -0.107 0.000 0.624 129 A CB -0.891 18.010 19.000 -0.165 0.000 0.822 129 A HN 0.594 nan 8.150 nan 0.000 0.444 130 Y N 0.341 120.632 120.300 -0.014 0.000 2.274 130 Y HA -0.215 4.334 4.550 -0.002 0.000 0.290 130 Y C 2.846 178.778 175.900 0.053 0.000 1.145 130 Y CA 1.746 59.879 58.100 0.054 0.000 1.203 130 Y CB -0.083 38.493 38.460 0.194 0.000 0.984 130 Y HN 0.346 nan 8.280 nan 0.000 0.533 131 Q N 0.425 120.330 119.800 0.175 0.000 2.124 131 Q HA -0.186 4.153 4.340 -0.003 0.000 0.202 131 Q C 2.020 178.048 176.000 0.047 0.000 0.977 131 Q CA 1.321 57.193 55.803 0.116 0.000 0.850 131 Q CB -0.315 28.475 28.738 0.087 0.000 0.901 131 Q HN 0.519 nan 8.270 nan 0.000 0.429 132 K N 0.109 120.504 120.400 -0.009 0.000 2.063 132 K HA -0.104 4.215 4.320 -0.003 0.000 0.208 132 K C 2.241 178.778 176.600 -0.106 0.000 1.048 132 K CA 1.339 57.577 56.287 -0.081 0.000 0.928 132 K CB -0.133 32.292 32.500 -0.126 0.000 0.713 132 K HN -0.007 nan 8.250 nan 0.000 0.442 133 V N 1.437 121.305 119.914 -0.077 0.000 2.261 133 V HA -0.239 3.879 4.120 -0.003 0.000 0.246 133 V C 2.422 178.541 176.094 0.042 0.000 1.047 133 V CA 2.046 64.313 62.300 -0.056 0.000 1.015 133 V CB -0.642 31.141 31.823 -0.066 0.000 0.642 133 V HN 0.260 nan 8.190 nan 0.000 0.446 134 V N -0.756 119.240 119.914 0.136 0.000 2.515 134 V HA -0.092 4.026 4.120 -0.003 0.000 0.250 134 V C 2.456 178.610 176.094 0.099 0.000 1.058 134 V CA 1.762 64.191 62.300 0.214 0.000 1.064 134 V CB -1.331 30.638 31.823 0.242 0.000 0.675 134 V HN 0.385 nan 8.190 nan 0.000 0.461 135 A N 1.588 124.438 122.820 0.049 0.000 1.877 135 A HA 0.054 4.373 4.320 -0.003 0.000 0.216 135 A C 2.439 180.010 177.584 -0.022 0.000 1.186 135 A CA 2.034 54.084 52.037 0.021 0.000 0.620 135 A CB -1.595 17.410 19.000 0.008 0.000 0.822 135 A HN 0.696 nan 8.150 nan 0.000 0.443 136 G N -0.492 108.263 108.800 -0.074 0.000 2.446 136 G HA2 -0.175 3.784 3.960 -0.003 0.000 0.217 136 G HA3 -0.175 3.784 3.960 -0.003 0.000 0.217 136 G C 1.535 176.338 174.900 -0.161 0.000 1.168 136 G CA 1.391 46.428 45.100 -0.105 0.000 0.771 136 G HN 0.330 nan 8.290 nan 0.000 0.551 137 V N 1.511 121.280 119.914 -0.242 0.000 2.295 137 V HA -0.118 4.000 4.120 -0.003 0.000 0.246 137 V C 3.342 179.099 176.094 -0.562 0.000 1.049 137 V CA 2.039 63.972 62.300 -0.612 0.000 1.024 137 V CB -0.889 30.544 31.823 -0.651 0.000 0.648 137 V HN 0.498 nan 8.190 nan 0.000 0.447 138 A N 0.496 123.179 122.820 -0.229 0.000 1.883 138 A HA -0.324 3.994 4.320 -0.003 0.000 0.217 138 A C 2.068 179.679 177.584 0.044 0.000 1.186 138 A CA 2.533 54.549 52.037 -0.034 0.000 0.624 138 A CB -0.917 18.151 19.000 0.113 0.000 0.822 138 A HN 0.642 nan 8.150 nan 0.000 0.444 139 N N -0.058 118.663 118.700 0.035 0.000 2.120 139 N HA -0.058 4.680 4.740 -0.003 0.000 0.188 139 N C 1.719 177.295 175.510 0.110 0.000 1.024 139 N CA 1.924 55.061 53.050 0.144 0.000 0.852 139 N CB -0.342 38.222 38.487 0.128 0.000 1.003 139 N HN 0.356 nan 8.380 nan 0.000 0.424 140 A N 0.143 122.931 122.820 -0.053 0.000 1.902 140 A HA -0.059 4.260 4.320 -0.003 0.000 0.217 140 A C 2.094 179.614 177.584 -0.106 0.000 1.181 140 A CA 1.083 53.076 52.037 -0.074 0.000 0.623 140 A CB -0.865 18.044 19.000 -0.151 0.000 0.818 140 A HN 0.386 nan 8.150 nan 0.000 0.443 141 L N -0.600 120.439 121.223 -0.306 0.000 2.201 141 L HA 0.050 4.388 4.340 -0.003 0.000 0.212 141 L C 2.378 179.165 176.870 -0.138 0.000 1.105 141 L CA 1.700 56.311 54.840 -0.382 0.000 0.775 141 L CB -0.412 41.111 42.059 -0.894 0.000 0.913 141 L HN 0.327 nan 8.230 nan 0.000 0.440 142 A N -2.518 120.346 122.820 0.074 0.000 2.251 142 A HA -0.096 4.222 4.320 -0.003 0.000 0.209 142 A C 1.890 179.269 177.584 -0.342 0.000 1.187 142 A CA 0.589 52.716 52.037 0.150 0.000 0.823 142 A CB -0.953 18.219 19.000 0.286 0.000 0.846 142 A HN 0.625 nan 8.150 nan 0.000 0.486 143 H N 0.676 119.557 119.070 -0.314 0.000 2.390 143 H HA -0.092 4.462 4.556 -0.002 0.000 0.298 143 H C 1.573 176.751 175.328 -0.252 0.000 1.106 143 H CA 1.945 57.815 56.048 -0.297 0.000 1.297 143 H CB 0.204 29.923 29.762 -0.072 0.000 1.375 143 H HN 0.164 nan 8.280 nan 0.000 0.509 144 K N -0.099 120.130 120.400 -0.285 0.000 2.442 144 K HA -0.100 4.218 4.320 -0.003 0.000 0.198 144 K C 1.123 177.556 176.600 -0.279 0.000 1.042 144 K CA 0.647 56.760 56.287 -0.291 0.000 0.958 144 K CB -0.176 32.165 32.500 -0.264 0.000 0.766 144 K HN 0.494 nan 8.250 nan 0.000 0.474 145 Y N -0.253 119.927 120.300 -0.200 0.000 2.490 145 Y HA 0.057 4.605 4.550 -0.002 0.000 0.285 145 Y C 1.063 176.957 175.900 -0.011 0.000 1.117 145 Y CA -0.128 57.916 58.100 -0.093 0.000 1.262 145 Y CB -0.194 38.230 38.460 -0.061 0.000 1.043 145 Y HN 0.160 nan 8.280 nan 0.000 0.553 146 H N 0.000 119.080 119.070 0.017 0.000 2.539 146 H HA 0.000 4.554 4.556 -0.004 0.000 0.296 146 H CA 0.000 56.023 56.048 -0.041 0.000 1.023 146 H CB 0.000 29.727 29.762 -0.059 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496