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 3hrw_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTDAEKAA VSCLWGKVNS DEVGGEALGR LLVVYPWTQR YFDSFGDLSS DATA SEQUENCE ASAIMGNAKV KAHGKKVITA FNDGLNHLDS LKGTFASLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNMI VIVLGHHLGK DFTPAAQAAF QKVVAGVATA 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 0.000 176.112 176.094 0.030 0.000 1.182 1 V CA 0.000 62.311 62.300 0.019 0.000 1.235 1 V CB 0.000 31.836 31.823 0.021 0.000 1.184 2 H N 2.530 121.582 119.070 -0.030 0.000 3.193 2 H HA 0.130 4.677 4.556 -0.015 0.000 0.306 2 H C -1.637 173.667 175.328 -0.040 0.000 0.960 2 H CA 1.007 57.036 56.048 -0.031 0.000 1.375 2 H CB 0.412 30.159 29.762 -0.025 0.000 1.321 2 H HN 0.460 nan 8.280 nan 0.000 0.578 3 L N 5.172 126.213 121.223 -0.303 0.000 2.482 3 L HA 0.117 4.448 4.340 -0.015 0.000 0.269 3 L C 0.132 176.763 176.870 -0.398 0.000 0.967 3 L CA -0.468 54.213 54.840 -0.265 0.000 0.851 3 L CB 2.093 44.054 42.059 -0.163 0.000 1.242 3 L HN 0.643 nan 8.230 nan 0.000 0.404 4 T N 0.261 114.598 114.554 -0.363 0.000 2.939 4 T HA -0.033 4.308 4.350 -0.015 0.000 0.319 4 T C 1.028 175.629 174.700 -0.164 0.000 1.082 4 T CA -0.248 61.698 62.100 -0.258 0.000 1.133 4 T CB 0.552 69.369 68.868 -0.086 0.000 1.019 4 T HN 0.540 nan 8.240 nan 0.000 0.548 5 D N 1.573 121.898 120.400 -0.126 0.000 2.228 5 D HA -0.151 4.480 4.640 -0.015 0.000 0.203 5 D C 2.156 178.415 176.300 -0.068 0.000 0.988 5 D CA 1.319 55.265 54.000 -0.089 0.000 0.864 5 D CB -0.056 40.705 40.800 -0.065 0.000 0.928 5 D HN 0.696 nan 8.370 nan 0.000 0.469 6 A N 0.783 123.568 122.820 -0.058 0.000 1.969 6 A HA -0.177 4.134 4.320 -0.015 0.000 0.218 6 A C 2.075 179.625 177.584 -0.057 0.000 1.169 6 A CA 1.262 53.273 52.037 -0.043 0.000 0.635 6 A CB -0.273 18.709 19.000 -0.029 0.000 0.810 6 A HN 0.160 nan 8.150 nan 0.000 0.445 7 E N -0.059 120.092 120.200 -0.081 0.000 2.122 7 E HA -0.088 4.253 4.350 -0.015 0.000 0.190 7 E C 1.651 178.174 176.600 -0.127 0.000 0.977 7 E CA 0.977 57.316 56.400 -0.101 0.000 0.820 7 E CB 0.022 29.658 29.700 -0.107 0.000 0.770 7 E HN 0.645 nan 8.360 nan 0.000 0.462 8 K N 0.031 120.358 120.400 -0.121 0.000 2.432 8 K HA 0.069 4.381 4.320 -0.015 0.000 0.196 8 K C 1.805 178.357 176.600 -0.079 0.000 1.038 8 K CA 0.633 56.850 56.287 -0.116 0.000 0.986 8 K CB 0.244 32.680 32.500 -0.105 0.000 0.782 8 K HN 0.032 nan 8.250 nan 0.000 0.485 9 A N 1.721 124.503 122.820 -0.062 0.000 1.897 9 A HA 0.010 4.321 4.320 -0.015 0.000 0.215 9 A C 2.360 179.937 177.584 -0.012 0.000 1.181 9 A CA 1.584 53.604 52.037 -0.029 0.000 0.620 9 A CB -0.460 18.527 19.000 -0.023 0.000 0.821 9 A HN 0.313 nan 8.150 nan 0.000 0.443 10 A N -1.204 121.595 122.820 -0.034 0.000 2.081 10 A HA 0.250 4.561 4.320 -0.015 0.000 0.214 10 A C 2.069 179.638 177.584 -0.024 0.000 1.158 10 A CA 1.050 53.085 52.037 -0.004 0.000 0.724 10 A CB -0.551 18.439 19.000 -0.015 0.000 0.826 10 A HN 0.366 nan 8.150 nan 0.000 0.463 11 V N -0.314 119.512 119.914 -0.146 0.000 2.626 11 V HA -0.155 3.957 4.120 -0.015 0.000 0.252 11 V C 2.564 178.693 176.094 0.059 0.000 1.067 11 V CA 2.469 64.612 62.300 -0.262 0.000 1.081 11 V CB -0.100 31.528 31.823 -0.325 0.000 0.686 11 V HN 0.562 nan 8.190 nan 0.000 0.468 12 S N -1.144 114.599 115.700 0.073 0.000 2.404 12 S HA -0.147 4.314 4.470 -0.015 0.000 0.223 12 S C 1.990 176.698 174.600 0.180 0.000 1.040 12 S CA 1.194 59.474 58.200 0.132 0.000 0.957 12 S CB -0.183 63.055 63.200 0.063 0.000 0.826 12 S HN 0.906 nan 8.310 nan 0.000 0.491 13 C N 1.153 120.541 119.300 0.146 0.000 2.457 13 C HA 0.164 4.615 4.460 -0.015 0.000 0.278 13 C C 2.240 177.343 174.990 0.188 0.000 1.309 13 C CA 0.042 59.144 59.018 0.140 0.000 1.735 13 C CB -1.433 26.366 27.740 0.098 0.000 1.992 13 C HN 0.299 nan 8.230 nan 0.000 0.493 14 L N -0.018 121.366 121.223 0.269 0.000 2.027 14 L HA -0.003 4.328 4.340 -0.015 0.000 0.206 14 L C 2.560 179.657 176.870 0.378 0.000 1.074 14 L CA 1.682 56.732 54.840 0.350 0.000 0.745 14 L CB -1.607 40.784 42.059 0.552 0.000 0.898 14 L HN 0.669 nan 8.230 nan 0.000 0.433 15 W N 0.064 121.544 121.300 0.299 0.000 2.465 15 W HA -0.109 4.542 4.660 -0.015 0.000 0.268 15 W C 1.883 178.488 176.519 0.143 0.000 1.242 15 W CA 1.114 58.603 57.345 0.240 0.000 1.248 15 W CB -0.042 29.594 29.460 0.293 0.000 1.118 15 W HN 0.275 nan 8.180 nan 0.000 0.587 16 G N 0.597 109.526 108.800 0.215 0.000 2.394 16 G HA2 -0.250 3.702 3.960 -0.015 0.000 0.214 16 G HA3 -0.250 3.702 3.960 -0.015 0.000 0.214 16 G C 1.436 176.344 174.900 0.014 0.000 1.176 16 G CA 0.482 45.637 45.100 0.091 0.000 0.786 16 G HN 0.135 nan 8.290 nan 0.000 0.533 17 K N -0.589 119.837 120.400 0.043 0.000 2.585 17 K HA 0.142 4.453 4.320 -0.015 0.000 0.194 17 K C -0.238 176.337 176.600 -0.042 0.000 1.037 17 K CA -0.100 56.194 56.287 0.013 0.000 0.964 17 K CB 0.168 32.695 32.500 0.045 0.000 0.787 17 K HN 0.154 nan 8.250 nan 0.000 0.488 18 V N 1.411 121.258 119.914 -0.111 0.000 2.443 18 V HA 0.036 4.147 4.120 -0.015 0.000 0.293 18 V C 0.820 176.754 176.094 -0.266 0.000 1.021 18 V CA -0.811 61.377 62.300 -0.186 0.000 0.848 18 V CB 1.277 32.943 31.823 -0.262 0.000 0.998 18 V HN 0.292 nan 8.190 nan 0.000 0.424 19 N N 3.797 122.397 118.700 -0.167 0.000 2.116 19 N HA -0.346 4.385 4.740 -0.015 0.000 0.178 19 N C 1.306 176.677 175.510 -0.232 0.000 0.884 19 N CA 3.306 56.266 53.050 -0.150 0.000 0.882 19 N CB 0.096 38.531 38.487 -0.087 0.000 1.026 19 N HN 1.327 nan 8.380 nan 0.000 0.875 20 S N -3.586 111.936 115.700 -0.295 0.000 1.867 20 S HA -0.103 4.358 4.470 -0.015 0.000 0.250 20 S C 0.481 175.005 174.600 -0.128 0.000 1.187 20 S CA 0.860 58.844 58.200 -0.360 0.000 1.221 20 S CB -1.724 61.304 63.200 -0.285 0.000 1.506 20 S HN 0.515 nan 8.310 nan 0.000 0.582 21 D N 1.332 121.685 120.400 -0.077 0.000 2.197 21 D HA 0.094 4.726 4.640 -0.015 0.000 0.212 21 D C 1.737 178.029 176.300 -0.015 0.000 0.963 21 D CA 1.066 55.052 54.000 -0.024 0.000 0.864 21 D CB -0.109 40.684 40.800 -0.013 0.000 1.009 21 D HN 0.581 nan 8.370 nan 0.000 0.479 22 E N 0.788 120.987 120.200 -0.002 0.000 2.478 22 E HA 0.002 4.344 4.350 -0.015 0.000 0.194 22 E C 2.238 178.826 176.600 -0.019 0.000 1.045 22 E CA -0.010 56.407 56.400 0.027 0.000 0.868 22 E CB 0.617 30.371 29.700 0.089 0.000 0.885 22 E HN 0.083 nan 8.360 nan 0.000 0.505 23 V N 0.979 120.842 119.914 -0.085 0.000 2.295 23 V HA -0.205 3.907 4.120 -0.015 0.000 0.246 23 V C 2.397 178.396 176.094 -0.158 0.000 1.049 23 V CA 2.221 64.386 62.300 -0.225 0.000 1.024 23 V CB -0.912 30.740 31.823 -0.286 0.000 0.648 23 V HN 0.328 nan 8.190 nan 0.000 0.447 24 G N -0.221 108.528 108.800 -0.084 0.000 2.421 24 G HA2 -0.153 3.798 3.960 -0.015 0.000 0.216 24 G HA3 -0.153 3.798 3.960 -0.015 0.000 0.216 24 G C 1.626 176.500 174.900 -0.043 0.000 1.171 24 G CA 0.940 46.005 45.100 -0.057 0.000 0.775 24 G HN 0.591 nan 8.290 nan 0.000 0.543 25 G N -0.019 108.767 108.800 -0.022 0.000 2.408 25 G HA2 -0.125 3.826 3.960 -0.015 0.000 0.217 25 G HA3 -0.125 3.826 3.960 -0.015 0.000 0.217 25 G C 1.571 176.442 174.900 -0.048 0.000 1.150 25 G CA 1.051 46.145 45.100 -0.011 0.000 0.776 25 G HN 0.472 nan 8.290 nan 0.000 0.542 26 E N 0.397 120.557 120.200 -0.067 0.000 2.158 26 E HA 0.043 4.384 4.350 -0.015 0.000 0.191 26 E C 2.770 179.283 176.600 -0.145 0.000 0.982 26 E CA 0.684 57.027 56.400 -0.095 0.000 0.823 26 E CB -0.045 29.608 29.700 -0.079 0.000 0.766 26 E HN 0.334 nan 8.360 nan 0.000 0.468 27 A N 1.282 124.010 122.820 -0.153 0.000 1.855 27 A HA -0.152 4.159 4.320 -0.015 0.000 0.215 27 A C 2.121 179.630 177.584 -0.125 0.000 1.191 27 A CA 1.111 53.053 52.037 -0.158 0.000 0.613 27 A CB -0.664 18.229 19.000 -0.178 0.000 0.829 27 A HN 0.315 nan 8.150 nan 0.000 0.442 28 L N 0.221 121.385 121.223 -0.099 0.000 1.961 28 L HA -0.014 4.317 4.340 -0.015 0.000 0.210 28 L C 2.449 179.218 176.870 -0.169 0.000 1.072 28 L CA 2.687 57.465 54.840 -0.103 0.000 0.749 28 L CB -1.319 40.712 42.059 -0.047 0.000 0.889 28 L HN 0.305 nan 8.230 nan 0.000 0.432 29 G N -0.811 107.894 108.800 -0.159 0.000 2.475 29 G HA2 -0.299 3.652 3.960 -0.015 0.000 0.220 29 G HA3 -0.299 3.652 3.960 -0.015 0.000 0.220 29 G C 1.765 176.556 174.900 -0.180 0.000 1.125 29 G CA 0.918 45.912 45.100 -0.177 0.000 0.755 29 G HN 0.423 nan 8.290 nan 0.000 0.565 30 R N -0.699 119.700 120.500 -0.168 0.000 2.092 30 R HA 0.019 4.350 4.340 -0.015 0.000 0.231 30 R C 2.523 178.704 176.300 -0.198 0.000 1.119 30 R CA 1.104 57.095 56.100 -0.183 0.000 0.970 30 R CB -0.459 29.733 30.300 -0.180 0.000 0.864 30 R HN 0.437 nan 8.270 nan 0.000 0.440 31 L N 1.573 122.705 121.223 -0.152 0.000 1.989 31 L HA -0.157 4.174 4.340 -0.015 0.000 0.211 31 L C 1.949 178.722 176.870 -0.162 0.000 1.071 31 L CA 1.756 56.546 54.840 -0.083 0.000 0.749 31 L CB -0.361 41.669 42.059 -0.047 0.000 0.890 31 L HN 0.127 nan 8.230 nan 0.000 0.431 32 L N -2.896 118.194 121.223 -0.222 0.000 2.610 32 L HA 0.046 4.377 4.340 -0.015 0.000 0.232 32 L C 1.935 178.672 176.870 -0.221 0.000 1.149 32 L CA 0.110 54.804 54.840 -0.242 0.000 0.872 32 L CB -0.902 40.971 42.059 -0.310 0.000 0.992 32 L HN 0.149 nan 8.230 nan 0.000 0.447 33 V N -0.350 119.430 119.914 -0.223 0.000 2.492 33 V HA -0.078 4.033 4.120 -0.015 0.000 0.241 33 V C 2.514 178.458 176.094 -0.250 0.000 1.041 33 V CA 0.886 63.066 62.300 -0.199 0.000 1.057 33 V CB 0.531 32.248 31.823 -0.177 0.000 0.711 33 V HN 0.159 nan 8.190 nan 0.000 0.468 34 V N -0.880 118.821 119.914 -0.354 0.000 2.261 34 V HA -0.180 3.932 4.120 -0.015 0.000 0.246 34 V C 0.680 176.356 176.094 -0.697 0.000 1.047 34 V CA 1.656 63.611 62.300 -0.576 0.000 1.015 34 V CB -0.533 30.788 31.823 -0.835 0.000 0.642 34 V HN 0.616 nan 8.190 nan 0.000 0.446 35 Y N 0.146 120.188 120.300 -0.430 0.000 2.526 35 Y HA 0.408 4.949 4.550 -0.015 0.000 0.328 35 Y C -1.785 173.644 175.900 -0.784 0.000 0.995 35 Y CA -2.698 54.855 58.100 -0.912 0.000 1.304 35 Y CB 0.849 38.628 38.460 -1.135 0.000 1.096 35 Y HN 0.097 nan 8.280 nan 0.000 0.499 36 P HA -0.123 nan 4.420 nan 0.000 0.222 36 P C 1.074 178.304 177.300 -0.117 0.000 1.153 36 P CA 1.116 64.102 63.100 -0.190 0.000 0.798 36 P CB 0.015 31.684 31.700 -0.052 0.000 0.796 37 W N 0.073 121.416 121.300 0.072 0.000 2.747 37 W HA 0.028 4.686 4.660 -0.005 0.000 0.244 37 W C 1.465 178.011 176.519 0.046 0.000 1.270 37 W CA 1.049 58.416 57.345 0.036 0.000 1.333 37 W CB -2.202 27.277 29.460 0.031 0.000 1.139 37 W HN -0.110 nan 8.180 nan 0.000 0.662 38 T N 0.984 115.464 114.554 -0.122 0.000 3.081 38 T HA -0.078 4.263 4.350 -0.015 0.000 0.250 38 T C 1.766 176.671 174.700 0.341 0.000 1.100 38 T CA 1.192 63.388 62.100 0.160 0.000 1.038 38 T CB -0.176 68.692 68.868 0.000 0.000 0.962 38 T HN 0.550 nan 8.240 nan 0.000 0.516 39 Q N 0.821 120.715 119.800 0.157 0.000 2.378 39 Q HA -0.056 4.276 4.340 -0.015 0.000 0.205 39 Q C 2.130 178.236 176.000 0.177 0.000 0.954 39 Q CA 0.578 56.523 55.803 0.236 0.000 0.901 39 Q CB -0.592 28.159 28.738 0.021 0.000 0.981 39 Q HN 0.588 nan 8.270 nan 0.000 0.483 40 R N 0.398 120.876 120.500 -0.037 0.000 2.261 40 R HA -0.174 4.157 4.340 -0.015 0.000 0.236 40 R C 0.330 176.446 176.300 -0.307 0.000 1.141 40 R CA 1.481 57.453 56.100 -0.213 0.000 1.001 40 R CB -0.583 29.511 30.300 -0.344 0.000 0.866 40 R HN 0.363 nan 8.270 nan 0.000 0.468 41 Y N -0.757 119.456 120.300 -0.145 0.000 2.532 41 Y HA 0.304 4.846 4.550 -0.013 0.000 0.283 41 Y C -0.048 175.398 175.900 -0.757 0.000 1.181 41 Y CA -0.641 57.185 58.100 -0.457 0.000 1.256 41 Y CB 0.297 38.362 38.460 -0.658 0.000 1.112 41 Y HN -0.015 nan 8.280 nan 0.000 0.521 42 F N -1.235 118.708 119.950 -0.012 0.000 2.856 42 F HA 0.217 4.735 4.527 -0.015 0.000 0.333 42 F C 0.594 176.448 175.800 0.089 0.000 1.200 42 F CA -0.858 57.069 58.000 -0.121 0.000 1.128 42 F CB 0.377 38.971 39.000 -0.676 0.000 1.172 42 F HN -0.000 nan 8.300 nan 0.000 0.511 43 D N 0.159 120.684 120.400 0.209 0.000 2.390 43 D HA -0.053 4.578 4.640 -0.015 0.000 0.235 43 D C 1.415 177.837 176.300 0.202 0.000 1.040 43 D CA 0.812 54.916 54.000 0.172 0.000 0.923 43 D CB 0.024 40.876 40.800 0.086 0.000 0.886 43 D HN 0.302 nan 8.370 nan 0.000 0.532 44 S N -0.851 115.035 115.700 0.310 0.000 2.539 44 S HA 0.132 4.593 4.470 -0.015 0.000 0.221 44 S C 1.167 175.874 174.600 0.178 0.000 0.987 44 S CA -0.596 57.723 58.200 0.199 0.000 0.929 44 S CB -0.380 62.895 63.200 0.125 0.000 0.832 44 S HN 0.158 nan 8.310 nan 0.000 0.492 45 F N 2.839 122.839 119.950 0.083 0.000 2.732 45 F HA 0.352 4.871 4.527 -0.014 0.000 0.303 45 F C 1.992 177.815 175.800 0.038 0.000 1.110 45 F CA -0.044 57.994 58.000 0.064 0.000 1.355 45 F CB -0.421 38.620 39.000 0.067 0.000 1.081 45 F HN 0.428 nan 8.300 nan 0.000 0.565 46 G N 0.668 109.590 108.800 0.204 0.000 2.614 46 G HA2 -0.409 3.542 3.960 -0.015 0.000 0.303 46 G HA3 -0.409 3.542 3.960 -0.015 0.000 0.303 46 G C -0.049 174.919 174.900 0.112 0.000 1.270 46 G CA 0.188 45.361 45.100 0.120 0.000 0.988 46 G HN 0.313 nan 8.290 nan 0.000 0.551 47 D N 1.441 121.885 120.400 0.074 0.000 2.661 47 D HA 0.093 4.725 4.640 -0.015 0.000 0.283 47 D C 1.092 177.415 176.300 0.039 0.000 1.470 47 D CA 0.526 54.555 54.000 0.048 0.000 1.126 47 D CB -0.719 40.101 40.800 0.033 0.000 1.145 47 D HN 0.412 nan 8.370 nan 0.000 0.572 48 L N 3.185 124.423 121.223 0.026 0.000 3.141 48 L HA 0.084 4.415 4.340 -0.015 0.000 0.263 48 L C 1.911 178.771 176.870 -0.016 0.000 1.312 48 L CA -0.391 54.442 54.840 -0.011 0.000 1.012 48 L CB 0.265 42.303 42.059 -0.035 0.000 1.408 48 L HN 0.197 nan 8.230 nan 0.000 0.559 49 S N 0.456 116.153 115.700 -0.006 0.000 2.353 49 S HA -0.091 4.370 4.470 -0.015 0.000 0.222 49 S C 0.988 175.577 174.600 -0.019 0.000 1.035 49 S CA 1.619 59.814 58.200 -0.008 0.000 1.025 49 S CB 0.212 63.411 63.200 -0.002 0.000 0.902 49 S HN 0.655 nan 8.310 nan 0.000 0.440 50 S N -1.600 114.084 115.700 -0.026 0.000 2.638 50 S HA 0.805 5.266 4.470 -0.015 0.000 0.274 50 S C 0.761 175.332 174.600 -0.047 0.000 1.157 50 S CA -0.281 57.899 58.200 -0.034 0.000 0.826 50 S CB 1.066 64.250 63.200 -0.026 0.000 1.139 50 S HN 0.414 nan 8.310 nan 0.000 0.474 51 A N 1.971 124.757 122.820 -0.056 0.000 1.940 51 A HA -0.151 4.160 4.320 -0.015 0.000 0.221 51 A C 2.327 179.878 177.584 -0.055 0.000 1.190 51 A CA 2.972 54.969 52.037 -0.067 0.000 0.647 51 A CB -1.997 16.961 19.000 -0.069 0.000 0.821 51 A HN 1.504 nan 8.150 nan 0.000 0.457 52 S N 0.584 116.260 115.700 -0.040 0.000 2.365 52 S HA -0.149 4.312 4.470 -0.015 0.000 0.221 52 S C 2.193 176.778 174.600 -0.025 0.000 1.037 52 S CA 1.855 60.037 58.200 -0.029 0.000 1.060 52 S CB -1.182 62.005 63.200 -0.022 0.000 0.974 52 S HN 1.152 nan 8.310 nan 0.000 0.427 53 A N 1.795 124.603 122.820 -0.021 0.000 1.902 53 A HA 0.047 4.358 4.320 -0.015 0.000 0.217 53 A C 2.280 179.853 177.584 -0.019 0.000 1.181 53 A CA 1.486 53.516 52.037 -0.012 0.000 0.623 53 A CB -0.935 18.061 19.000 -0.006 0.000 0.818 53 A HN 0.558 nan 8.150 nan 0.000 0.443 54 I N -0.794 119.751 120.570 -0.040 0.000 2.127 54 I HA -0.322 3.839 4.170 -0.015 0.000 0.241 54 I C 2.667 178.747 176.117 -0.061 0.000 1.075 54 I CA 1.477 62.736 61.300 -0.067 0.000 1.334 54 I CB -0.355 37.584 38.000 -0.101 0.000 1.040 54 I HN 0.266 nan 8.210 nan 0.000 0.405 55 M N 0.281 119.847 119.600 -0.057 0.000 2.086 55 M HA -0.053 4.418 4.480 -0.015 0.000 0.261 55 M C 1.594 177.882 176.300 -0.020 0.000 1.067 55 M CA 1.179 56.452 55.300 -0.045 0.000 1.116 55 M CB -1.769 30.803 32.600 -0.046 0.000 1.348 55 M HN 0.225 nan 8.290 nan 0.000 0.407 56 G N 2.052 110.844 108.800 -0.012 0.000 3.161 56 G HA2 0.206 4.158 3.960 -0.015 0.000 0.293 56 G HA3 0.206 4.158 3.960 -0.015 0.000 0.293 56 G C -0.326 174.582 174.900 0.013 0.000 0.893 56 G CA -0.230 44.870 45.100 0.001 0.000 1.756 56 G HN 0.404 nan 8.290 nan 0.000 0.549 57 N N 1.156 119.873 118.700 0.027 0.000 2.549 57 N HA 0.278 5.009 4.740 -0.015 0.000 0.290 57 N C 0.865 176.415 175.510 0.066 0.000 1.122 57 N CA -0.065 53.017 53.050 0.054 0.000 0.885 57 N CB 1.841 40.375 38.487 0.079 0.000 1.455 57 N HN 0.101 nan 8.380 nan 0.000 0.521 58 A N 3.811 126.660 122.820 0.047 0.000 1.972 58 A HA -0.124 4.187 4.320 -0.015 0.000 0.219 58 A C 1.916 179.534 177.584 0.055 0.000 1.169 58 A CA 1.360 53.421 52.037 0.039 0.000 0.635 58 A CB -0.128 18.883 19.000 0.018 0.000 0.810 58 A HN 0.729 nan 8.150 nan 0.000 0.446 59 K N -0.649 119.783 120.400 0.052 0.000 2.228 59 K HA 0.053 4.365 4.320 -0.015 0.000 0.202 59 K C 1.718 178.519 176.600 0.335 0.000 1.051 59 K CA 0.815 57.110 56.287 0.014 0.000 0.960 59 K CB -0.077 32.191 32.500 -0.386 0.000 0.743 59 K HN 0.244 nan 8.250 nan 0.000 0.458 60 V N 1.769 121.917 119.914 0.389 0.000 2.295 60 V HA -0.267 3.845 4.120 -0.015 0.000 0.246 60 V C 1.989 178.194 176.094 0.185 0.000 1.049 60 V CA 1.751 64.210 62.300 0.264 0.000 1.024 60 V CB -0.284 31.572 31.823 0.055 0.000 0.648 60 V HN 0.323 nan 8.190 nan 0.000 0.447 61 K N 0.264 120.740 120.400 0.126 0.000 2.026 61 K HA -0.153 4.158 4.320 -0.015 0.000 0.208 61 K C 2.290 178.956 176.600 0.109 0.000 1.048 61 K CA 1.611 57.950 56.287 0.087 0.000 0.929 61 K CB -0.467 32.066 32.500 0.055 0.000 0.713 61 K HN 0.466 nan 8.250 nan 0.000 0.439 62 A N 1.279 124.173 122.820 0.123 0.000 1.930 62 A HA -0.203 4.109 4.320 -0.015 0.000 0.217 62 A C 2.066 179.746 177.584 0.159 0.000 1.175 62 A CA 1.368 53.471 52.037 0.109 0.000 0.627 62 A CB -0.720 18.324 19.000 0.074 0.000 0.815 62 A HN 0.380 nan 8.150 nan 0.000 0.443 63 H N -0.235 118.929 119.070 0.158 0.000 2.395 63 H HA -0.076 4.471 4.556 -0.014 0.000 0.299 63 H C 2.292 177.715 175.328 0.160 0.000 1.070 63 H CA 1.547 57.721 56.048 0.210 0.000 1.356 63 H CB -0.371 29.617 29.762 0.377 0.000 1.401 63 H HN 0.413 nan 8.280 nan 0.000 0.524 64 G N 1.401 110.317 108.800 0.193 0.000 2.476 64 G HA2 -0.299 3.652 3.960 -0.015 0.000 0.218 64 G HA3 -0.299 3.652 3.960 -0.015 0.000 0.218 64 G C 1.830 176.749 174.900 0.031 0.000 1.164 64 G CA 0.995 46.147 45.100 0.087 0.000 0.768 64 G HN 0.397 nan 8.290 nan 0.000 0.560 65 K N 0.350 120.775 120.400 0.042 0.000 2.032 65 K HA -0.094 4.217 4.320 -0.015 0.000 0.209 65 K C 2.493 179.112 176.600 0.031 0.000 1.048 65 K CA 1.322 57.633 56.287 0.040 0.000 0.927 65 K CB -0.209 32.316 32.500 0.041 0.000 0.712 65 K HN 0.209 nan 8.250 nan 0.000 0.441 66 K N 0.946 121.337 120.400 -0.014 0.000 2.044 66 K HA -0.159 4.152 4.320 -0.015 0.000 0.210 66 K C 2.153 178.721 176.600 -0.053 0.000 1.049 66 K CA 1.357 57.613 56.287 -0.052 0.000 0.927 66 K CB -0.182 32.244 32.500 -0.124 0.000 0.713 66 K HN -0.062 nan 8.250 nan 0.000 0.443 67 V N 2.116 121.957 119.914 -0.121 0.000 2.233 67 V HA -0.305 3.806 4.120 -0.015 0.000 0.247 67 V C 2.156 178.340 176.094 0.150 0.000 1.050 67 V CA 2.279 64.576 62.300 -0.004 0.000 1.010 67 V CB -0.492 31.332 31.823 0.001 0.000 0.637 67 V HN 0.369 nan 8.190 nan 0.000 0.444 68 I N -0.930 119.736 120.570 0.159 0.000 2.127 68 I HA -0.222 3.940 4.170 -0.015 0.000 0.241 68 I C 2.404 178.725 176.117 0.340 0.000 1.075 68 I CA 2.130 63.626 61.300 0.326 0.000 1.334 68 I CB -1.765 36.410 38.000 0.291 0.000 1.040 68 I HN 0.274 nan 8.210 nan 0.000 0.405 69 T N 1.474 116.156 114.554 0.214 0.000 2.714 69 T HA -0.251 4.090 4.350 -0.015 0.000 0.268 69 T C 1.957 176.745 174.700 0.147 0.000 1.036 69 T CA 2.066 64.269 62.100 0.171 0.000 1.148 69 T CB -0.498 68.430 68.868 0.101 0.000 0.856 69 T HN 0.636 nan 8.240 nan 0.000 0.462 70 A N -0.111 122.797 122.820 0.148 0.000 2.081 70 A HA 0.311 4.622 4.320 -0.015 0.000 0.214 70 A C 1.832 179.548 177.584 0.219 0.000 1.158 70 A CA 0.153 52.265 52.037 0.126 0.000 0.724 70 A CB -0.658 18.420 19.000 0.129 0.000 0.826 70 A HN 0.472 nan 8.150 nan 0.000 0.463 71 F N 1.067 121.091 119.950 0.124 0.000 2.407 71 F HA -0.067 4.451 4.527 -0.015 0.000 0.299 71 F C 1.819 177.622 175.800 0.006 0.000 1.097 71 F CA 1.503 59.558 58.000 0.093 0.000 1.422 71 F CB -0.020 39.028 39.000 0.080 0.000 1.067 71 F HN 0.343 nan 8.300 nan 0.000 0.539 72 N N 0.280 119.078 118.700 0.164 0.000 2.290 72 N HA -0.144 4.587 4.740 -0.015 0.000 0.179 72 N C 1.420 176.908 175.510 -0.037 0.000 1.016 72 N CA 1.424 54.512 53.050 0.063 0.000 0.871 72 N CB -0.358 38.327 38.487 0.330 0.000 0.987 72 N HN 0.101 nan 8.380 nan 0.000 0.431 73 D N -0.418 119.961 120.400 -0.034 0.000 2.172 73 D HA -0.141 4.490 4.640 -0.015 0.000 0.196 73 D C 1.665 177.844 176.300 -0.203 0.000 0.999 73 D CA 1.501 55.413 54.000 -0.147 0.000 0.856 73 D CB -0.706 39.943 40.800 -0.251 0.000 0.934 73 D HN 0.498 nan 8.370 nan 0.000 0.453 74 G N -0.008 108.686 108.800 -0.177 0.000 2.430 74 G HA2 -0.096 3.855 3.960 -0.015 0.000 0.216 74 G HA3 -0.096 3.855 3.960 -0.015 0.000 0.216 74 G C 1.803 176.614 174.900 -0.148 0.000 1.146 74 G CA -0.006 45.021 45.100 -0.121 0.000 0.793 74 G HN 0.235 nan 8.290 nan 0.000 0.537 75 L N 0.543 121.620 121.223 -0.244 0.000 2.093 75 L HA 0.023 4.355 4.340 -0.015 0.000 0.208 75 L C 1.009 177.813 176.870 -0.111 0.000 1.085 75 L CA 0.756 55.448 54.840 -0.247 0.000 0.755 75 L CB -0.153 41.667 42.059 -0.397 0.000 0.904 75 L HN 0.190 nan 8.230 nan 0.000 0.435 76 N N -0.518 118.158 118.700 -0.040 0.000 3.322 76 N HA 0.139 4.870 4.740 -0.015 0.000 0.290 76 N C -0.594 175.012 175.510 0.160 0.000 1.297 76 N CA 0.067 53.137 53.050 0.034 0.000 1.167 76 N CB 0.371 38.901 38.487 0.070 0.000 1.434 76 N HN 0.310 nan 8.380 nan 0.000 0.526 77 H N -0.947 118.057 119.070 -0.109 0.000 2.511 77 H HA 0.020 4.567 4.556 -0.014 0.000 0.180 77 H C 1.093 176.362 175.328 -0.099 0.000 1.000 77 H CA -0.105 55.877 56.048 -0.110 0.000 0.636 77 H CB -0.352 29.321 29.762 -0.149 0.000 1.790 77 H HN 0.150 nan 8.280 nan 0.000 0.484 78 L N 0.396 121.603 121.223 -0.025 0.000 2.030 78 L HA -0.296 4.036 4.340 -0.015 0.000 0.222 78 L C 1.681 178.533 176.870 -0.030 0.000 1.082 78 L CA 2.745 57.557 54.840 -0.046 0.000 0.785 78 L CB -0.383 41.628 42.059 -0.080 0.000 0.895 78 L HN 0.388 nan 8.230 nan 0.000 0.439 79 D N -1.101 119.273 120.400 -0.044 0.000 2.123 79 D HA -0.108 4.524 4.640 -0.015 0.000 0.200 79 D C 1.798 178.086 176.300 -0.019 0.000 0.976 79 D CA 1.258 55.238 54.000 -0.034 0.000 0.831 79 D CB -0.293 40.479 40.800 -0.047 0.000 0.974 79 D HN 0.358 nan 8.370 nan 0.000 0.469 80 S N 1.124 116.811 115.700 -0.022 0.000 2.954 80 S HA 0.028 4.490 4.470 -0.015 0.000 0.234 80 S C 1.410 176.034 174.600 0.040 0.000 0.978 80 S CA -0.161 58.044 58.200 0.008 0.000 1.045 80 S CB -0.728 62.475 63.200 0.006 0.000 0.807 80 S HN 0.229 nan 8.310 nan 0.000 0.508 81 L N -1.233 120.010 121.223 0.033 0.000 2.651 81 L HA 0.078 4.409 4.340 -0.015 0.000 0.236 81 L C 1.365 178.297 176.870 0.103 0.000 1.173 81 L CA 0.829 55.715 54.840 0.076 0.000 0.843 81 L CB -1.489 40.612 42.059 0.069 0.000 0.964 81 L HN 0.117 nan 8.230 nan 0.000 0.454 82 K N 1.376 121.785 120.400 0.015 0.000 2.035 82 K HA 0.270 4.581 4.320 -0.015 0.000 0.213 82 K C 2.197 178.761 176.600 -0.061 0.000 1.027 82 K CA 0.939 57.207 56.287 -0.031 0.000 0.950 82 K CB -1.589 30.852 32.500 -0.098 0.000 0.790 82 K HN 0.073 nan 8.250 nan 0.000 0.448 83 G N 0.672 109.416 108.800 -0.094 0.000 2.475 83 G HA2 -0.284 3.667 3.960 -0.015 0.000 0.220 83 G HA3 -0.284 3.667 3.960 -0.015 0.000 0.220 83 G C 1.342 176.127 174.900 -0.193 0.000 1.125 83 G CA 1.757 46.790 45.100 -0.112 0.000 0.755 83 G HN 0.352 nan 8.290 nan 0.000 0.565 84 T N 1.424 115.765 114.554 -0.356 0.000 2.564 84 T HA -0.250 4.092 4.350 -0.015 0.000 0.264 84 T C 1.664 176.022 174.700 -0.569 0.000 1.100 84 T CA 1.779 63.486 62.100 -0.655 0.000 1.171 84 T CB -0.464 67.689 68.868 -1.193 0.000 0.863 84 T HN 0.330 nan 8.240 nan 0.000 0.430 85 F N 1.286 121.156 119.950 -0.134 0.000 2.725 85 F HA 0.521 5.039 4.527 -0.014 0.000 0.303 85 F C 1.945 177.688 175.800 -0.095 0.000 1.167 85 F CA -0.441 57.487 58.000 -0.119 0.000 1.403 85 F CB -1.154 37.750 39.000 -0.160 0.000 1.077 85 F HN 0.133 nan 8.300 nan 0.000 0.537 86 A N 0.190 123.008 122.820 -0.004 0.000 1.849 86 A HA -0.179 4.132 4.320 -0.015 0.000 0.217 86 A C 1.783 179.384 177.584 0.028 0.000 1.202 86 A CA 1.684 53.717 52.037 -0.007 0.000 0.629 86 A CB -1.184 17.795 19.000 -0.035 0.000 0.834 86 A HN 0.386 nan 8.150 nan 0.000 0.447 87 S N -2.505 113.209 115.700 0.024 0.000 2.603 87 S HA 0.506 4.967 4.470 -0.015 0.000 0.268 87 S C 0.529 175.184 174.600 0.091 0.000 1.317 87 S CA 0.246 58.475 58.200 0.048 0.000 1.012 87 S CB 1.445 64.663 63.200 0.031 0.000 0.926 87 S HN 1.144 nan 8.310 nan 0.000 0.539 88 L N -0.189 121.114 121.223 0.134 0.000 2.794 88 L HA -0.201 4.130 4.340 -0.015 0.000 0.442 88 L C 1.851 178.849 176.870 0.212 0.000 0.710 88 L CA 1.130 56.105 54.840 0.226 0.000 2.990 88 L CB -1.675 40.519 42.059 0.225 0.000 0.803 88 L HN 0.813 nan 8.230 nan 0.000 0.711 89 S N -0.856 114.915 115.700 0.117 0.000 2.496 89 S HA -0.004 4.457 4.470 -0.015 0.000 0.224 89 S C 1.486 176.155 174.600 0.114 0.000 0.996 89 S CA 1.092 59.331 58.200 0.065 0.000 0.927 89 S CB 0.120 63.346 63.200 0.043 0.000 0.774 89 S HN 0.404 nan 8.310 nan 0.000 0.524 90 E N 0.979 121.241 120.200 0.103 0.000 2.042 90 E HA 0.036 4.378 4.350 -0.015 0.000 0.189 90 E C 2.070 178.695 176.600 0.041 0.000 0.974 90 E CA 0.467 56.901 56.400 0.056 0.000 0.806 90 E CB -0.350 29.376 29.700 0.044 0.000 0.769 90 E HN 0.391 nan 8.360 nan 0.000 0.451 91 L N 0.769 122.029 121.223 0.062 0.000 1.970 91 L HA -0.192 4.139 4.340 -0.015 0.000 0.212 91 L C 0.988 177.815 176.870 -0.073 0.000 1.071 91 L CA 1.522 56.344 54.840 -0.030 0.000 0.751 91 L CB -0.812 41.227 42.059 -0.034 0.000 0.889 91 L HN 0.213 nan 8.230 nan 0.000 0.432 92 H N -1.966 117.139 119.070 0.058 0.000 3.680 92 H HA 0.080 4.627 4.556 -0.015 0.000 0.204 92 H C 0.558 175.960 175.328 0.125 0.000 1.738 92 H CA 0.076 56.188 56.048 0.108 0.000 1.409 92 H CB -0.111 29.869 29.762 0.364 0.000 1.730 92 H HN 0.294 nan 8.280 nan 0.000 0.684 93 C N -1.398 117.935 119.300 0.055 0.000 6.108 93 C HA -0.097 4.354 4.460 -0.015 0.000 0.240 93 C C 1.729 176.685 174.990 -0.057 0.000 0.735 93 C CA 0.239 59.266 59.018 0.014 0.000 2.326 93 C CB -0.261 27.494 27.740 0.025 0.000 1.465 93 C HN 0.698 nan 8.230 nan 0.000 0.352 94 D N 0.395 120.741 120.400 -0.090 0.000 2.463 94 D HA 0.130 4.761 4.640 -0.015 0.000 0.237 94 D C 1.865 178.047 176.300 -0.197 0.000 1.013 94 D CA 0.941 54.886 54.000 -0.090 0.000 0.910 94 D CB 0.273 41.042 40.800 -0.051 0.000 1.080 94 D HN 0.236 nan 8.370 nan 0.000 0.498 95 K N -0.170 120.070 120.400 -0.267 0.000 2.355 95 K HA 0.295 4.606 4.320 -0.015 0.000 0.198 95 K C 0.892 177.185 176.600 -0.511 0.000 1.039 95 K CA 0.138 56.232 56.287 -0.321 0.000 1.075 95 K CB 1.574 33.982 32.500 -0.154 0.000 0.870 95 K HN 0.259 nan 8.250 nan 0.000 0.540 96 L N -0.881 120.001 121.223 -0.569 0.000 3.217 96 L HA 0.186 4.517 4.340 -0.015 0.000 0.288 96 L C -0.647 176.080 176.870 -0.237 0.000 1.202 96 L CA -0.126 54.472 54.840 -0.404 0.000 1.027 96 L CB -0.005 41.843 42.059 -0.352 0.000 1.427 96 L HN 0.254 nan 8.230 nan 0.000 0.600 97 H N -1.497 117.574 119.070 0.001 0.000 2.839 97 H HA -0.126 4.423 4.556 -0.011 0.000 0.298 97 H C 0.079 175.450 175.328 0.072 0.000 1.224 97 H CA 0.023 56.101 56.048 0.051 0.000 1.144 97 H CB -2.064 27.748 29.762 0.083 0.000 1.372 97 H HN 0.039 nan 8.280 nan 0.000 0.408 98 V N 0.745 120.632 119.914 -0.045 0.000 2.775 98 V HA 0.018 4.129 4.120 -0.015 0.000 0.299 98 V C 1.066 177.109 176.094 -0.085 0.000 1.062 98 V CA -0.100 62.038 62.300 -0.270 0.000 1.063 98 V CB 1.468 33.001 31.823 -0.483 0.000 0.994 98 V HN 0.391 nan 8.190 nan 0.000 0.483 99 D N 4.892 125.241 120.400 -0.085 0.000 2.280 99 D HA 0.235 4.866 4.640 -0.015 0.000 0.243 99 D C -1.894 174.316 176.300 -0.151 0.000 1.129 99 D CA -1.709 52.290 54.000 -0.001 0.000 0.848 99 D CB 2.223 43.072 40.800 0.082 0.000 1.107 99 D HN 0.230 nan 8.370 nan 0.000 0.471 100 P HA -0.097 nan 4.420 nan 0.000 0.225 100 P C 0.909 178.272 177.300 0.105 0.000 1.148 100 P CA 0.662 63.855 63.100 0.154 0.000 0.779 100 P CB 0.368 32.293 31.700 0.376 0.000 0.780 101 E N 0.595 120.808 120.200 0.021 0.000 2.153 101 E HA -0.183 4.158 4.350 -0.015 0.000 0.194 101 E C 1.449 178.027 176.600 -0.037 0.000 0.988 101 E CA 1.441 57.849 56.400 0.014 0.000 0.811 101 E CB -0.966 28.739 29.700 0.009 0.000 0.746 101 E HN 0.303 nan 8.360 nan 0.000 0.466 102 N N -0.920 117.695 118.700 -0.143 0.000 2.512 102 N HA -0.079 4.652 4.740 -0.015 0.000 0.183 102 N C 0.821 176.210 175.510 -0.201 0.000 1.073 102 N CA 0.326 53.262 53.050 -0.190 0.000 0.911 102 N CB -0.099 38.268 38.487 -0.200 0.000 0.964 102 N HN 0.159 nan 8.380 nan 0.000 0.447 103 F N 1.335 121.276 119.950 -0.015 0.000 2.186 103 F HA 0.003 4.522 4.527 -0.013 0.000 0.299 103 F C 2.551 178.339 175.800 -0.020 0.000 1.090 103 F CA 0.714 58.694 58.000 -0.034 0.000 1.307 103 F CB -0.362 38.604 39.000 -0.057 0.000 1.019 103 F HN -0.090 nan 8.300 nan 0.000 0.489 104 R N -0.088 120.507 120.500 0.159 0.000 2.066 104 R HA -0.144 4.187 4.340 -0.015 0.000 0.232 104 R C 2.153 178.486 176.300 0.054 0.000 1.131 104 R CA 1.018 57.174 56.100 0.093 0.000 0.955 104 R CB -0.600 29.737 30.300 0.062 0.000 0.851 104 R HN 0.144 nan 8.270 nan 0.000 0.432 105 L N 0.837 122.054 121.223 -0.010 0.000 2.079 105 L HA -0.176 4.155 4.340 -0.015 0.000 0.210 105 L C 2.085 178.970 176.870 0.025 0.000 1.081 105 L CA 1.562 56.360 54.840 -0.070 0.000 0.752 105 L CB -0.548 41.341 42.059 -0.283 0.000 0.896 105 L HN 0.303 nan 8.230 nan 0.000 0.433 106 L N -1.565 119.673 121.223 0.024 0.000 2.156 106 L HA -0.069 4.262 4.340 -0.015 0.000 0.208 106 L C 2.231 179.110 176.870 0.016 0.000 1.095 106 L CA 1.315 56.172 54.840 0.027 0.000 0.770 106 L CB -0.841 41.245 42.059 0.046 0.000 0.914 106 L HN 0.412 nan 8.230 nan 0.000 0.439 107 G N -0.117 108.722 108.800 0.064 0.000 2.453 107 G HA2 -0.314 3.637 3.960 -0.015 0.000 0.215 107 G HA3 -0.314 3.637 3.960 -0.015 0.000 0.215 107 G C 1.287 176.229 174.900 0.070 0.000 1.201 107 G CA 0.841 45.995 45.100 0.091 0.000 0.784 107 G HN 0.427 nan 8.290 nan 0.000 0.545 108 N N -0.027 118.722 118.700 0.081 0.000 2.258 108 N HA -0.115 4.616 4.740 -0.015 0.000 0.187 108 N C 2.254 177.802 175.510 0.063 0.000 1.012 108 N CA 1.081 54.185 53.050 0.089 0.000 0.870 108 N CB -0.144 38.405 38.487 0.104 0.000 0.977 108 N HN 0.219 nan 8.380 nan 0.000 0.434 109 M N 0.734 120.357 119.600 0.037 0.000 2.132 109 M HA -0.043 4.428 4.480 -0.015 0.000 0.263 109 M C 2.181 178.427 176.300 -0.090 0.000 1.065 109 M CA 0.900 56.190 55.300 -0.017 0.000 1.122 109 M CB -0.888 31.702 32.600 -0.017 0.000 1.365 109 M HN 0.124 nan 8.290 nan 0.000 0.411 110 I N -0.399 120.093 120.570 -0.130 0.000 2.208 110 I HA -0.292 3.869 4.170 -0.015 0.000 0.245 110 I C 2.486 178.510 176.117 -0.156 0.000 1.097 110 I CA 0.986 62.157 61.300 -0.215 0.000 1.363 110 I CB -0.386 37.373 38.000 -0.401 0.000 1.051 110 I HN 0.014 nan 8.210 nan 0.000 0.413 111 V N 1.138 121.032 119.914 -0.033 0.000 2.282 111 V HA -0.317 3.794 4.120 -0.015 0.000 0.249 111 V C 2.248 178.361 176.094 0.032 0.000 1.057 111 V CA 2.127 64.474 62.300 0.079 0.000 1.032 111 V CB -0.306 31.644 31.823 0.212 0.000 0.645 111 V HN 0.333 nan 8.190 nan 0.000 0.447 112 I N -0.981 119.592 120.570 0.004 0.000 2.394 112 I HA -0.177 3.984 4.170 -0.015 0.000 0.251 112 I C 2.257 178.298 176.117 -0.127 0.000 1.136 112 I CA 0.986 62.275 61.300 -0.018 0.000 1.425 112 I CB -0.275 37.713 38.000 -0.021 0.000 1.079 112 I HN 0.147 nan 8.210 nan 0.000 0.425 113 V N 0.763 120.551 119.914 -0.210 0.000 2.453 113 V HA -0.211 3.900 4.120 -0.015 0.000 0.247 113 V C 2.295 178.142 176.094 -0.411 0.000 1.048 113 V CA 1.352 63.466 62.300 -0.309 0.000 1.049 113 V CB -0.285 31.316 31.823 -0.371 0.000 0.672 113 V HN 0.365 nan 8.190 nan 0.000 0.457 114 L N 0.317 121.250 121.223 -0.482 0.000 2.265 114 L HA -0.083 4.248 4.340 -0.015 0.000 0.215 114 L C 2.252 178.585 176.870 -0.894 0.000 1.117 114 L CA 1.529 55.962 54.840 -0.678 0.000 0.782 114 L CB -0.543 41.008 42.059 -0.846 0.000 0.914 114 L HN 0.478 nan 8.230 nan 0.000 0.441 115 G N -2.878 105.448 108.800 -0.789 0.000 2.833 115 G HA2 -0.120 3.831 3.960 -0.015 0.000 0.210 115 G HA3 -0.120 3.831 3.960 -0.015 0.000 0.210 115 G C 1.377 176.238 174.900 -0.066 0.000 1.139 115 G CA -0.166 44.650 45.100 -0.472 0.000 0.771 115 G HN 0.352 nan 8.290 nan 0.000 0.535 116 H N 0.386 119.378 119.070 -0.130 0.000 2.293 116 H HA -0.060 4.487 4.556 -0.014 0.000 0.300 116 H C 1.606 176.977 175.328 0.072 0.000 1.082 116 H CA 1.339 57.383 56.048 -0.007 0.000 1.308 116 H CB -0.092 29.672 29.762 0.004 0.000 1.375 116 H HN 0.470 nan 8.280 nan 0.000 0.495 117 H N -0.915 118.062 119.070 -0.156 0.000 2.547 117 H HA -0.016 4.532 4.556 -0.014 0.000 0.266 117 H C 0.847 176.073 175.328 -0.170 0.000 0.988 117 H CA -0.035 55.895 56.048 -0.197 0.000 1.147 117 H CB 0.790 30.453 29.762 -0.163 0.000 1.365 117 H HN 0.232 nan 8.280 nan 0.000 0.589 118 L N -1.723 119.476 121.223 -0.039 0.000 3.017 118 L HA 0.211 4.542 4.340 -0.015 0.000 0.265 118 L C 1.773 178.654 176.870 0.019 0.000 1.128 118 L CA 1.003 55.832 54.840 -0.017 0.000 0.984 118 L CB 0.207 42.252 42.059 -0.024 0.000 1.464 118 L HN 0.378 nan 8.230 nan 0.000 0.556 119 G N 0.752 109.560 108.800 0.012 0.000 2.692 119 G HA2 -0.515 3.436 3.960 -0.015 0.000 0.339 119 G HA3 -0.515 3.436 3.960 -0.015 0.000 0.339 119 G C 1.274 176.237 174.900 0.104 0.000 1.226 119 G CA 1.001 46.128 45.100 0.045 0.000 0.979 119 G HN 0.200 nan 8.290 nan 0.000 0.549 120 K N 0.937 121.383 120.400 0.077 0.000 2.519 120 K HA 0.072 4.383 4.320 -0.015 0.000 0.196 120 K C 1.775 178.445 176.600 0.118 0.000 1.041 120 K CA 1.398 57.738 56.287 0.089 0.000 0.954 120 K CB -0.126 32.408 32.500 0.056 0.000 0.774 120 K HN 0.405 nan 8.250 nan 0.000 0.480 121 D N -0.963 119.522 120.400 0.141 0.000 2.340 121 D HA -0.053 4.579 4.640 -0.015 0.000 0.220 121 D C -0.702 175.768 176.300 0.284 0.000 1.039 121 D CA 0.201 54.302 54.000 0.168 0.000 0.866 121 D CB 0.140 41.022 40.800 0.136 0.000 0.913 121 D HN 0.018 nan 8.370 nan 0.000 0.523 122 F N 2.237 122.240 119.950 0.089 0.000 2.377 122 F HA 0.174 4.692 4.527 -0.015 0.000 0.360 122 F C 0.329 176.187 175.800 0.096 0.000 1.147 122 F CA -0.787 57.282 58.000 0.115 0.000 1.170 122 F CB -0.051 39.009 39.000 0.101 0.000 1.339 122 F HN -0.353 nan 8.300 nan 0.000 0.552 123 T N 7.070 121.637 114.554 0.022 0.000 2.899 123 T HA 0.131 4.472 4.350 -0.015 0.000 0.295 123 T C -1.574 173.026 174.700 -0.167 0.000 1.033 123 T CA -1.140 60.937 62.100 -0.039 0.000 1.084 123 T CB 0.952 69.814 68.868 -0.010 0.000 0.979 123 T HN 0.275 nan 8.240 nan 0.000 0.532 124 P HA -0.146 nan 4.420 nan 0.000 0.216 124 P C 1.475 178.700 177.300 -0.124 0.000 1.150 124 P CA 1.203 64.231 63.100 -0.119 0.000 0.843 124 P CB -0.076 31.592 31.700 -0.053 0.000 0.787 125 A N 0.169 122.939 122.820 -0.084 0.000 1.845 125 A HA -0.108 4.203 4.320 -0.015 0.000 0.215 125 A C 2.371 179.903 177.584 -0.088 0.000 1.195 125 A CA 2.227 54.225 52.037 -0.065 0.000 0.616 125 A CB -1.686 17.294 19.000 -0.035 0.000 0.832 125 A HN 0.180 nan 8.150 nan 0.000 0.443 126 A N -1.122 121.648 122.820 -0.084 0.000 1.986 126 A HA -0.261 4.050 4.320 -0.015 0.000 0.220 126 A C 2.189 179.712 177.584 -0.102 0.000 1.171 126 A CA 1.901 53.916 52.037 -0.036 0.000 0.640 126 A CB -0.582 18.479 19.000 0.101 0.000 0.811 126 A HN 0.669 nan 8.150 nan 0.000 0.451 127 Q N -0.794 118.736 119.800 -0.449 0.000 2.079 127 Q HA -0.113 4.218 4.340 -0.015 0.000 0.200 127 Q C 2.247 178.186 176.000 -0.102 0.000 0.974 127 Q CA 1.413 56.845 55.803 -0.619 0.000 0.840 127 Q CB -0.270 28.032 28.738 -0.727 0.000 0.898 127 Q HN 0.633 nan 8.270 nan 0.000 0.430 128 A N 0.448 123.214 122.820 -0.091 0.000 2.067 128 A HA -0.020 4.291 4.320 -0.015 0.000 0.219 128 A C 2.157 179.738 177.584 -0.005 0.000 1.158 128 A CA 1.311 53.335 52.037 -0.022 0.000 0.661 128 A CB -0.519 18.463 19.000 -0.030 0.000 0.801 128 A HN 0.494 nan 8.150 nan 0.000 0.452 129 A N -0.517 122.276 122.820 -0.045 0.000 1.845 129 A HA -0.021 4.290 4.320 -0.015 0.000 0.215 129 A C 1.864 179.387 177.584 -0.103 0.000 1.195 129 A CA 1.574 53.536 52.037 -0.125 0.000 0.616 129 A CB -0.825 18.021 19.000 -0.256 0.000 0.832 129 A HN 0.447 nan 8.150 nan 0.000 0.443 130 F N 0.157 120.160 119.950 0.088 0.000 2.216 130 F HA -0.159 4.359 4.527 -0.015 0.000 0.300 130 F C 2.737 178.609 175.800 0.120 0.000 1.085 130 F CA 1.454 59.541 58.000 0.144 0.000 1.326 130 F CB -0.278 38.903 39.000 0.302 0.000 1.027 130 F HN 0.223 nan 8.300 nan 0.000 0.497 131 Q N 0.372 120.325 119.800 0.255 0.000 2.124 131 Q HA -0.218 4.113 4.340 -0.015 0.000 0.202 131 Q C 2.266 178.336 176.000 0.116 0.000 0.977 131 Q CA 1.376 57.283 55.803 0.173 0.000 0.850 131 Q CB -0.374 28.432 28.738 0.114 0.000 0.901 131 Q HN 0.401 nan 8.270 nan 0.000 0.429 132 K N -0.171 120.273 120.400 0.074 0.000 2.097 132 K HA -0.075 4.236 4.320 -0.015 0.000 0.205 132 K C 2.083 178.699 176.600 0.028 0.000 1.050 132 K CA 0.704 57.014 56.287 0.039 0.000 0.938 132 K CB 0.175 32.684 32.500 0.015 0.000 0.718 132 K HN -0.034 nan 8.250 nan 0.000 0.442 133 V N 0.243 120.179 119.914 0.038 0.000 2.295 133 V HA -0.231 3.880 4.120 -0.015 0.000 0.246 133 V C 2.156 178.266 176.094 0.027 0.000 1.049 133 V CA 1.473 63.773 62.300 0.001 0.000 1.024 133 V CB -0.217 31.625 31.823 0.032 0.000 0.648 133 V HN 0.130 nan 8.190 nan 0.000 0.447 134 V N 0.083 120.099 119.914 0.169 0.000 2.270 134 V HA -0.248 3.863 4.120 -0.015 0.000 0.245 134 V C 2.732 178.886 176.094 0.099 0.000 1.043 134 V CA 2.117 64.550 62.300 0.221 0.000 1.014 134 V CB -0.983 30.995 31.823 0.259 0.000 0.645 134 V HN 0.555 nan 8.190 nan 0.000 0.447 135 A N 0.130 122.995 122.820 0.075 0.000 1.917 135 A HA -0.175 4.136 4.320 -0.015 0.000 0.219 135 A C 2.360 179.939 177.584 -0.009 0.000 1.182 135 A CA 2.223 54.283 52.037 0.038 0.000 0.633 135 A CB -1.300 17.722 19.000 0.038 0.000 0.819 135 A HN 0.574 nan 8.150 nan 0.000 0.448 136 G N -0.517 108.269 108.800 -0.024 0.000 2.453 136 G HA2 -0.135 3.816 3.960 -0.015 0.000 0.215 136 G HA3 -0.135 3.816 3.960 -0.015 0.000 0.215 136 G C 1.539 176.370 174.900 -0.115 0.000 1.201 136 G CA 1.399 46.468 45.100 -0.052 0.000 0.784 136 G HN 0.348 nan 8.290 nan 0.000 0.545 137 V N 1.846 121.654 119.914 -0.178 0.000 2.255 137 V HA -0.187 3.925 4.120 -0.015 0.000 0.247 137 V C 3.381 179.211 176.094 -0.440 0.000 1.051 137 V CA 2.209 64.270 62.300 -0.399 0.000 1.018 137 V CB -1.159 30.430 31.823 -0.391 0.000 0.641 137 V HN 0.493 nan 8.190 nan 0.000 0.445 138 A N -0.540 122.158 122.820 -0.204 0.000 1.917 138 A HA -0.270 4.042 4.320 -0.015 0.000 0.219 138 A C 2.383 179.858 177.584 -0.181 0.000 1.182 138 A CA 2.712 54.668 52.037 -0.134 0.000 0.633 138 A CB -0.998 18.026 19.000 0.040 0.000 0.819 138 A HN 0.513 nan 8.150 nan 0.000 0.448 139 T N -0.382 114.094 114.554 -0.130 0.000 2.904 139 T HA 0.144 4.485 4.350 -0.015 0.000 0.267 139 T C 1.969 176.593 174.700 -0.126 0.000 1.059 139 T CA 1.168 63.216 62.100 -0.086 0.000 1.137 139 T CB -0.224 68.621 68.868 -0.038 0.000 0.879 139 T HN 0.561 nan 8.240 nan 0.000 0.467 140 A N 0.491 123.181 122.820 -0.217 0.000 2.208 140 A HA 0.251 4.562 4.320 -0.015 0.000 0.209 140 A C 1.951 179.325 177.584 -0.350 0.000 1.161 140 A CA 0.487 52.404 52.037 -0.200 0.000 0.782 140 A CB -0.273 18.651 19.000 -0.126 0.000 0.816 140 A HN 0.354 nan 8.150 nan 0.000 0.477 141 L N -1.685 119.175 121.223 -0.604 0.000 2.463 141 L HA 0.205 4.537 4.340 -0.015 0.000 0.219 141 L C 1.382 177.821 176.870 -0.718 0.000 1.088 141 L CA 1.213 55.510 54.840 -0.906 0.000 0.849 141 L CB -0.413 40.664 42.059 -1.638 0.000 1.012 141 L HN 0.381 nan 8.230 nan 0.000 0.468 142 A N -1.353 121.247 122.820 -0.367 0.000 3.215 142 A HA 0.207 4.518 4.320 -0.015 0.000 0.320 142 A C 0.799 178.477 177.584 0.156 0.000 1.084 142 A CA -0.322 51.760 52.037 0.074 0.000 0.969 142 A CB -0.531 18.632 19.000 0.271 0.000 1.064 142 A HN 0.349 nan 8.150 nan 0.000 0.513 143 H N 0.150 119.255 119.070 0.058 0.000 2.926 143 H HA 0.227 4.775 4.556 -0.014 0.000 0.249 143 H C -0.211 175.178 175.328 0.100 0.000 0.963 143 H CA 0.274 56.356 56.048 0.056 0.000 1.158 143 H CB 0.318 30.078 29.762 -0.003 0.000 1.445 143 H HN 0.239 nan 8.280 nan 0.000 0.452 144 K N 1.340 121.879 120.400 0.233 0.000 2.402 144 K HA -0.012 4.299 4.320 -0.015 0.000 0.285 144 K C -1.154 175.453 176.600 0.012 0.000 1.054 144 K CA 0.240 56.559 56.287 0.052 0.000 1.001 144 K CB 0.011 32.531 32.500 0.033 0.000 0.946 144 K HN 0.419 nan 8.250 nan 0.000 0.473 145 Y N 1.724 121.886 120.300 -0.230 0.000 3.141 145 Y HA 0.014 4.554 4.550 -0.017 0.000 0.226 145 Y C 0.137 176.010 175.900 -0.046 0.000 0.951 145 Y CA -0.491 57.539 58.100 -0.117 0.000 1.156 145 Y CB 0.228 38.635 38.460 -0.088 0.000 1.256 145 Y HN 0.688 nan 8.280 nan 0.000 0.679 146 H N 0.000 119.103 119.070 0.055 0.000 2.539 146 H HA 0.000 4.547 4.556 -0.015 0.000 0.296 146 H CA 0.000 56.074 56.048 0.043 0.000 1.023 146 H CB 0.000 29.782 29.762 0.034 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496