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 3i1q_1_G DATA FIRST_RESID 1 DATA SEQUENCE PRRRVIGQRK ILPDPKFGSE LLAKFVNILM VDGKKSTAES IVYSALETLA DATA SEQUENCE QRSGKSELEA FEVALENVRP TVEVKSRRVG GSTYQVPVEV RPVRRNALAM DATA SEQUENCE RWIVEAARKR GDKSMALRLA NELSDAAENK GTAVKKREDV HRMAEANKAF DATA SEQUENCE A 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.299 177.300 -0.002 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 1 P CB 0.000 31.697 31.700 -0.004 0.000 0.726 2 R N 0.728 121.226 120.500 -0.002 0.000 2.237 2 R HA -0.006 4.334 4.340 0.000 0.000 0.219 2 R C 1.565 177.864 176.300 -0.001 0.000 1.080 2 R CA 2.111 58.210 56.100 -0.001 0.000 0.995 2 R CB 0.177 30.476 30.300 -0.002 0.000 0.875 2 R HN 0.449 nan 8.270 nan 0.000 0.462 3 R N -2.766 117.733 120.500 -0.001 0.000 5.479 3 R HA 0.167 4.507 4.340 0.000 0.000 0.094 3 R C 0.143 176.442 176.300 -0.001 0.000 0.906 3 R CA -0.622 55.478 56.100 -0.001 0.000 0.776 3 R CB -0.325 29.974 30.300 -0.001 0.000 1.106 3 R HN -0.169 nan 8.270 nan 0.000 0.381 4 R N 3.642 124.142 120.500 -0.001 0.000 3.770 4 R HA 0.070 4.410 4.340 0.000 0.000 0.170 4 R C -0.180 176.119 176.300 -0.001 0.000 1.795 4 R CA 0.258 56.358 56.100 -0.001 0.000 1.228 4 R CB -1.086 29.213 30.300 -0.002 0.000 1.290 4 R HN 0.346 nan 8.270 nan 0.000 0.709 5 V N 2.718 122.631 119.914 -0.001 0.000 2.694 5 V HA 0.140 4.260 4.120 0.000 0.000 0.306 5 V C 0.793 176.887 176.094 -0.001 0.000 1.054 5 V CA -0.101 62.199 62.300 -0.001 0.000 1.161 5 V CB -0.211 31.612 31.823 0.000 0.000 0.916 5 V HN 0.521 nan 8.190 nan 0.000 0.490 6 I N 2.357 122.926 120.570 -0.002 0.000 3.617 6 I HA 1.029 5.199 4.170 0.000 0.000 0.283 6 I C 0.845 176.960 176.117 -0.002 0.000 1.160 6 I CA -0.559 60.740 61.300 -0.002 0.000 1.084 6 I CB 1.395 39.392 38.000 -0.004 0.000 1.365 6 I HN 0.701 nan 8.210 nan 0.000 0.494 7 G N 0.172 108.970 108.800 -0.003 0.000 2.477 7 G HA2 0.498 4.458 3.960 0.000 0.000 0.197 7 G HA3 0.498 4.458 3.960 0.000 0.000 0.197 7 G C -0.643 174.254 174.900 -0.004 0.000 1.860 7 G CA 0.300 45.398 45.100 -0.002 0.000 0.714 7 G HN 0.797 nan 8.290 nan 0.000 0.782 8 Q N 0.167 119.965 119.800 -0.004 0.000 2.666 8 Q HA 0.237 4.577 4.340 0.000 0.000 0.276 8 Q C -1.514 174.484 176.000 -0.004 0.000 0.952 8 Q CA -0.853 54.947 55.803 -0.006 0.000 0.850 8 Q CB 1.005 29.739 28.738 -0.007 0.000 1.512 8 Q HN 0.717 nan 8.270 nan 0.000 0.395 9 R N 1.148 121.645 120.500 -0.006 0.000 2.298 9 R HA 0.574 4.914 4.340 0.000 0.000 0.310 9 R C -0.573 175.725 176.300 -0.003 0.000 1.068 9 R CA -0.583 55.514 56.100 -0.004 0.000 0.957 9 R CB 1.043 31.340 30.300 -0.006 0.000 1.003 9 R HN 0.451 nan 8.270 nan 0.000 0.454 10 K N 3.606 124.005 120.400 -0.000 0.000 2.154 10 K HA 0.335 4.655 4.320 0.000 0.000 0.264 10 K C 0.296 176.897 176.600 0.002 0.000 1.008 10 K CA -0.520 55.768 56.287 0.002 0.000 0.937 10 K CB 0.957 33.459 32.500 0.003 0.000 1.002 10 K HN 0.620 nan 8.250 nan 0.000 0.469 11 I N -1.404 119.168 120.570 0.004 0.000 3.170 11 I HA 0.371 4.541 4.170 0.000 0.000 0.312 11 I C -0.261 175.862 176.117 0.010 0.000 1.085 11 I CA -1.429 59.874 61.300 0.005 0.000 0.999 11 I CB 0.757 38.760 38.000 0.004 0.000 1.233 11 I HN 0.134 nan 8.210 nan 0.000 0.467 12 L N 1.569 122.799 121.223 0.012 0.000 2.444 12 L HA 0.349 4.689 4.340 0.000 0.000 0.251 12 L C -2.012 174.872 176.870 0.023 0.000 1.247 12 L CA -1.175 53.676 54.840 0.018 0.000 0.825 12 L CB -1.302 40.770 42.059 0.021 0.000 1.129 12 L HN 0.563 nan 8.230 nan 0.000 0.527 13 P HA 0.090 nan 4.420 nan 0.000 0.281 13 P C -0.818 176.519 177.300 0.061 0.000 1.264 13 P CA -0.661 62.463 63.100 0.039 0.000 0.824 13 P CB 0.937 32.660 31.700 0.037 0.000 1.092 14 D N 2.499 122.947 120.400 0.079 0.000 2.434 14 D HA 0.006 4.646 4.640 0.000 0.000 0.252 14 D C -1.508 174.900 176.300 0.179 0.000 1.185 14 D CA -1.466 52.614 54.000 0.134 0.000 0.886 14 D CB 0.236 41.123 40.800 0.144 0.000 1.148 14 D HN 0.164 nan 8.370 nan 0.000 0.483 15 P HA 0.016 nan 4.420 nan 0.000 0.262 15 P C 0.121 177.481 177.300 0.101 0.000 1.647 15 P CA 0.483 63.672 63.100 0.148 0.000 0.865 15 P CB 0.061 31.859 31.700 0.163 0.000 1.834 16 K N -1.766 118.720 120.400 0.143 0.000 1.580 16 K HA 0.044 4.364 4.320 0.000 0.000 0.094 16 K C 0.425 177.130 176.600 0.175 0.000 2.352 16 K CA 0.043 56.389 56.287 0.099 0.000 1.084 16 K CB -0.369 32.102 32.500 -0.048 0.000 2.614 16 K HN -0.137 nan 8.250 nan 0.000 0.379 17 F N 0.061 120.018 119.950 0.011 0.000 2.752 17 F HA 0.373 4.900 4.527 0.000 0.000 0.310 17 F C 1.524 177.322 175.800 -0.003 0.000 1.097 17 F CA 0.812 58.816 58.000 0.006 0.000 1.238 17 F CB 1.470 40.484 39.000 0.022 0.000 1.061 17 F HN 0.370 nan 8.300 nan 0.000 0.591 18 G N -0.061 108.852 108.800 0.188 0.000 2.579 18 G HA2 -0.333 3.627 3.960 0.000 0.000 0.222 18 G HA3 -0.333 3.627 3.960 0.000 0.000 0.222 18 G C 0.692 175.636 174.900 0.073 0.000 1.201 18 G CA 0.267 45.425 45.100 0.096 0.000 0.710 18 G HN 0.462 nan 8.290 nan 0.000 0.516 19 S N 1.289 117.032 115.700 0.073 0.000 2.642 19 S HA 0.125 4.595 4.470 0.000 0.000 0.308 19 S C 1.408 176.005 174.600 -0.004 0.000 1.255 19 S CA 1.307 59.517 58.200 0.018 0.000 1.057 19 S CB 0.581 63.768 63.200 -0.021 0.000 0.785 19 S HN 0.502 nan 8.310 nan 0.000 0.500 20 E N 3.292 123.489 120.200 -0.004 0.000 2.158 20 E HA -0.039 4.311 4.350 0.000 0.000 0.191 20 E C 1.733 178.322 176.600 -0.019 0.000 0.982 20 E CA 0.604 57.002 56.400 -0.004 0.000 0.823 20 E CB -0.081 29.623 29.700 0.005 0.000 0.766 20 E HN 0.715 nan 8.360 nan 0.000 0.468 21 L N 0.839 122.040 121.223 -0.037 0.000 2.265 21 L HA -0.125 4.215 4.340 0.000 0.000 0.215 21 L C 2.197 178.987 176.870 -0.133 0.000 1.117 21 L CA 0.606 55.419 54.840 -0.045 0.000 0.782 21 L CB 0.025 42.063 42.059 -0.035 0.000 0.914 21 L HN 0.212 nan 8.230 nan 0.000 0.441 22 L N -1.575 119.517 121.223 -0.218 0.000 2.477 22 L HA 0.061 4.401 4.340 0.000 0.000 0.220 22 L C 2.484 179.298 176.870 -0.094 0.000 1.106 22 L CA 0.485 55.134 54.840 -0.319 0.000 0.851 22 L CB 0.020 41.807 42.059 -0.452 0.000 0.994 22 L HN 0.150 nan 8.230 nan 0.000 0.462 23 A N 0.751 123.546 122.820 -0.043 0.000 1.858 23 A HA -0.218 4.102 4.320 0.000 0.000 0.216 23 A C 2.166 179.758 177.584 0.013 0.000 1.190 23 A CA 1.757 53.792 52.037 -0.004 0.000 0.617 23 A CB -0.282 18.721 19.000 0.006 0.000 0.827 23 A HN 0.408 nan 8.150 nan 0.000 0.443 24 K N -1.432 118.984 120.400 0.027 0.000 2.148 24 K HA -0.078 4.242 4.320 0.000 0.000 0.204 24 K C 1.758 178.385 176.600 0.044 0.000 1.050 24 K CA 1.461 57.765 56.287 0.027 0.000 0.942 24 K CB -0.357 32.162 32.500 0.033 0.000 0.724 24 K HN 0.482 nan 8.250 nan 0.000 0.446 25 F N 2.075 121.996 119.950 -0.049 0.000 2.234 25 F HA -0.164 4.363 4.527 0.000 0.000 0.299 25 F C 1.912 177.682 175.800 -0.050 0.000 1.087 25 F CA 0.874 58.867 58.000 -0.011 0.000 1.340 25 F CB 0.108 39.133 39.000 0.043 0.000 1.031 25 F HN -0.153 nan 8.300 nan 0.000 0.500 26 V N -1.804 118.146 119.914 0.060 0.000 3.041 26 V HA -0.083 4.037 4.120 0.000 0.000 0.260 26 V C 1.797 177.832 176.094 -0.097 0.000 1.105 26 V CA 1.563 63.834 62.300 -0.049 0.000 1.125 26 V CB -0.829 30.953 31.823 -0.068 0.000 0.730 26 V HN 0.268 nan 8.190 nan 0.000 0.479 27 N N 1.142 119.792 118.700 -0.084 0.000 2.173 27 N HA 0.073 4.813 4.740 0.000 0.000 0.184 27 N C 1.848 177.286 175.510 -0.121 0.000 1.025 27 N CA 1.712 54.713 53.050 -0.081 0.000 0.852 27 N CB -0.247 38.209 38.487 -0.052 0.000 0.998 27 N HN 0.391 nan 8.380 nan 0.000 0.427 28 I N 1.318 121.785 120.570 -0.172 0.000 2.248 28 I HA -0.212 3.958 4.170 0.000 0.000 0.248 28 I C 2.213 178.199 176.117 -0.218 0.000 1.107 28 I CA 0.889 62.065 61.300 -0.206 0.000 1.373 28 I CB -0.796 37.037 38.000 -0.278 0.000 1.055 28 I HN 0.134 nan 8.210 nan 0.000 0.418 29 L N -0.394 120.668 121.223 -0.269 0.000 2.270 29 L HA 0.019 4.359 4.340 0.000 0.000 0.210 29 L C 1.555 178.348 176.870 -0.128 0.000 1.104 29 L CA 0.117 54.824 54.840 -0.222 0.000 0.804 29 L CB 0.175 42.076 42.059 -0.263 0.000 0.937 29 L HN 0.179 nan 8.230 nan 0.000 0.450 30 M N 0.334 119.868 119.600 -0.109 0.000 2.250 30 M HA 0.143 4.623 4.480 0.000 0.000 0.325 30 M C -0.886 175.378 176.300 -0.060 0.000 1.084 30 M CA 0.614 55.873 55.300 -0.069 0.000 1.161 30 M CB 0.951 33.517 32.600 -0.056 0.000 1.481 30 M HN -0.054 nan 8.290 nan 0.000 0.449 31 V N 4.124 124.013 119.914 -0.042 0.000 3.012 31 V HA 0.299 4.419 4.120 0.000 0.000 0.307 31 V C -0.733 175.346 176.094 -0.024 0.000 1.166 31 V CA -0.144 62.135 62.300 -0.035 0.000 0.974 31 V CB 2.091 33.894 31.823 -0.034 0.000 1.040 31 V HN 1.046 nan 8.190 nan 0.000 0.428 32 D N 3.582 123.969 120.400 -0.022 0.000 3.028 32 D HA -0.194 4.446 4.640 0.000 0.000 0.211 32 D C 1.092 177.383 176.300 -0.014 0.000 1.136 32 D CA 2.643 56.633 54.000 -0.016 0.000 0.987 32 D CB -1.257 39.536 40.800 -0.012 0.000 1.128 32 D HN 1.960 nan 8.370 nan 0.000 0.406 33 G N -0.309 108.481 108.800 -0.017 0.000 2.141 33 G HA2 -0.349 3.611 3.960 0.000 0.000 0.231 33 G HA3 -0.349 3.611 3.960 0.000 0.000 0.231 33 G C 0.077 174.972 174.900 -0.009 0.000 0.984 33 G CA 0.286 45.378 45.100 -0.013 0.000 0.660 33 G HN 0.423 nan 8.290 nan 0.000 0.525 34 K N 0.615 121.010 120.400 -0.009 0.000 2.127 34 K HA 0.278 4.598 4.320 0.000 0.000 0.261 34 K C 1.381 177.980 176.600 -0.001 0.000 1.129 34 K CA -0.165 56.121 56.287 -0.002 0.000 0.993 34 K CB 0.733 33.232 32.500 -0.001 0.000 1.410 34 K HN 0.273 nan 8.250 nan 0.000 0.380 35 K N 0.796 121.198 120.400 0.004 0.000 2.211 35 K HA -0.104 4.216 4.320 0.000 0.000 0.203 35 K C 1.385 178.000 176.600 0.025 0.000 1.050 35 K CA 1.130 57.422 56.287 0.009 0.000 0.945 35 K CB 0.268 32.776 32.500 0.013 0.000 0.732 35 K HN 0.301 nan 8.250 nan 0.000 0.451 36 S N -0.160 115.558 115.700 0.029 0.000 2.345 36 S HA -0.130 4.340 4.470 0.000 0.000 0.219 36 S C 2.024 176.652 174.600 0.045 0.000 1.031 36 S CA 1.805 60.031 58.200 0.043 0.000 0.984 36 S CB -0.402 62.819 63.200 0.035 0.000 0.874 36 S HN 0.625 nan 8.310 nan 0.000 0.451 37 T N 0.860 115.431 114.554 0.029 0.000 2.915 37 T HA 0.125 4.475 4.350 0.000 0.000 0.269 37 T C 1.781 176.493 174.700 0.020 0.000 1.071 37 T CA 1.072 63.188 62.100 0.026 0.000 1.132 37 T CB -0.371 68.506 68.868 0.015 0.000 0.878 37 T HN 0.297 nan 8.240 nan 0.000 0.479 38 A N 3.009 125.833 122.820 0.007 0.000 1.841 38 A HA -0.078 4.242 4.320 0.000 0.000 0.214 38 A C 2.382 179.950 177.584 -0.026 0.000 1.195 38 A CA 1.578 53.605 52.037 -0.016 0.000 0.611 38 A CB -0.776 18.205 19.000 -0.032 0.000 0.835 38 A HN 0.809 nan 8.150 nan 0.000 0.443 39 E N 0.192 120.385 120.200 -0.012 0.000 2.160 39 E HA -0.176 4.174 4.350 0.000 0.000 0.195 39 E C 1.930 178.572 176.600 0.071 0.000 0.991 39 E CA 1.553 57.926 56.400 -0.045 0.000 0.810 39 E CB -0.540 29.245 29.700 0.143 0.000 0.742 39 E HN 0.453 nan 8.360 nan 0.000 0.466 40 S N 1.258 117.021 115.700 0.106 0.000 2.370 40 S HA -0.134 4.336 4.470 0.000 0.000 0.226 40 S C 2.018 176.672 174.600 0.090 0.000 1.033 40 S CA 1.363 59.636 58.200 0.122 0.000 1.011 40 S CB -0.262 62.985 63.200 0.078 0.000 0.852 40 S HN 0.270 nan 8.310 nan 0.000 0.457 41 I N 0.947 121.542 120.570 0.041 0.000 2.193 41 I HA -0.111 4.059 4.170 0.000 0.000 0.240 41 I C 2.199 178.329 176.117 0.021 0.000 1.084 41 I CA 0.749 62.067 61.300 0.031 0.000 1.365 41 I CB -0.535 37.473 38.000 0.014 0.000 1.064 41 I HN 0.125 nan 8.210 nan 0.000 0.410 42 V N 0.394 120.281 119.914 -0.045 0.000 2.282 42 V HA -0.319 3.801 4.120 0.000 0.000 0.249 42 V C 2.297 178.307 176.094 -0.140 0.000 1.057 42 V CA 2.083 64.325 62.300 -0.097 0.000 1.032 42 V CB -0.924 30.751 31.823 -0.247 0.000 0.645 42 V HN 0.302 nan 8.190 nan 0.000 0.447 43 Y N -0.116 120.195 120.300 0.017 0.000 2.220 43 Y HA -0.085 4.465 4.550 0.000 0.000 0.291 43 Y C 2.916 178.830 175.900 0.023 0.000 1.129 43 Y CA 1.369 59.465 58.100 -0.007 0.000 1.161 43 Y CB -0.923 37.549 38.460 0.020 0.000 0.997 43 Y HN 0.166 nan 8.280 nan 0.000 0.522 44 S N -0.447 115.365 115.700 0.186 0.000 2.447 44 S HA -0.112 4.358 4.470 0.000 0.000 0.233 44 S C 2.112 176.765 174.600 0.089 0.000 1.006 44 S CA 0.904 59.177 58.200 0.122 0.000 0.957 44 S CB -0.368 62.890 63.200 0.096 0.000 0.773 44 S HN 0.441 nan 8.310 nan 0.000 0.507 45 A N 0.752 123.619 122.820 0.078 0.000 1.887 45 A HA 0.231 4.551 4.320 0.000 0.000 0.212 45 A C 1.907 179.527 177.584 0.060 0.000 1.198 45 A CA 0.836 52.912 52.037 0.064 0.000 0.628 45 A CB -0.706 18.336 19.000 0.069 0.000 0.847 45 A HN 0.515 nan 8.150 nan 0.000 0.449 46 L N 0.108 121.363 121.223 0.053 0.000 2.376 46 L HA -0.014 4.326 4.340 0.000 0.000 0.219 46 L C 1.935 178.846 176.870 0.069 0.000 1.133 46 L CA 2.215 57.079 54.840 0.040 0.000 0.816 46 L CB -0.529 41.515 42.059 -0.025 0.000 0.933 46 L HN 0.500 nan 8.230 nan 0.000 0.449 47 E N -0.235 120.022 120.200 0.095 0.000 2.017 47 E HA -0.186 4.164 4.350 0.000 0.000 0.193 47 E C 1.852 178.499 176.600 0.078 0.000 0.997 47 E CA 2.006 58.471 56.400 0.107 0.000 0.804 47 E CB -0.369 29.399 29.700 0.113 0.000 0.757 47 E HN 0.564 nan 8.360 nan 0.000 0.448 48 T N -0.049 114.543 114.554 0.064 0.000 3.215 48 T HA 0.023 4.373 4.350 0.000 0.000 0.254 48 T C 1.516 176.241 174.700 0.042 0.000 1.149 48 T CA 0.197 62.326 62.100 0.049 0.000 1.042 48 T CB 0.109 69.002 68.868 0.042 0.000 0.966 48 T HN 0.085 nan 8.240 nan 0.000 0.534 49 L N 0.769 122.019 121.223 0.046 0.000 2.221 49 L HA 0.447 4.787 4.340 0.000 0.000 0.202 49 L C 2.481 179.375 176.870 0.041 0.000 1.074 49 L CA 1.610 56.471 54.840 0.036 0.000 0.795 49 L CB -1.241 40.837 42.059 0.031 0.000 0.960 49 L HN 0.373 nan 8.230 nan 0.000 0.458 50 A N -0.757 122.097 122.820 0.058 0.000 2.119 50 A HA -0.139 4.181 4.320 0.000 0.000 0.216 50 A C 2.060 179.675 177.584 0.051 0.000 1.152 50 A CA 0.899 52.974 52.037 0.063 0.000 0.708 50 A CB -0.324 18.732 19.000 0.093 0.000 0.805 50 A HN 0.589 nan 8.150 nan 0.000 0.460 51 Q N -0.517 119.311 119.800 0.046 0.000 2.391 51 Q HA 0.093 4.433 4.340 0.000 0.000 0.211 51 Q C 1.911 177.928 176.000 0.029 0.000 0.908 51 Q CA 0.593 56.418 55.803 0.037 0.000 0.920 51 Q CB 0.053 28.814 28.738 0.038 0.000 1.056 51 Q HN 0.685 nan 8.270 nan 0.000 0.523 52 R N -0.135 120.382 120.500 0.028 0.000 2.105 52 R HA 0.019 4.359 4.340 0.000 0.000 0.214 52 R C 2.509 178.819 176.300 0.018 0.000 1.091 52 R CA 1.236 57.349 56.100 0.021 0.000 1.007 52 R CB 0.211 30.523 30.300 0.019 0.000 0.912 52 R HN 0.267 nan 8.270 nan 0.000 0.450 53 S N -1.528 114.184 115.700 0.020 0.000 2.388 53 S HA 0.117 4.587 4.470 0.000 0.000 0.223 53 S C 1.626 176.238 174.600 0.019 0.000 1.034 53 S CA 0.829 59.039 58.200 0.017 0.000 0.963 53 S CB 0.407 63.616 63.200 0.016 0.000 0.827 53 S HN 0.511 nan 8.310 nan 0.000 0.481 54 G N 1.643 110.458 108.800 0.025 0.000 2.253 54 G HA2 -0.250 3.710 3.960 0.000 0.000 0.251 54 G HA3 -0.250 3.710 3.960 0.000 0.000 0.251 54 G C 0.304 175.221 174.900 0.027 0.000 0.998 54 G CA 0.305 45.420 45.100 0.025 0.000 0.621 54 G HN 0.481 nan 8.290 nan 0.000 0.524 55 K N 1.656 122.072 120.400 0.027 0.000 2.652 55 K HA 0.357 4.677 4.320 0.000 0.000 0.239 55 K C 1.129 177.753 176.600 0.040 0.000 1.235 55 K CA 0.917 57.222 56.287 0.029 0.000 1.191 55 K CB -0.325 32.190 32.500 0.024 0.000 1.348 55 K HN 0.889 nan 8.250 nan 0.000 0.239 56 S N 0.792 116.517 115.700 0.041 0.000 3.762 56 S HA -0.353 4.117 4.470 0.000 0.000 0.627 56 S C 1.046 175.693 174.600 0.077 0.000 2.389 56 S CA 1.996 60.228 58.200 0.053 0.000 3.978 56 S CB -0.629 62.602 63.200 0.052 0.000 0.234 56 S HN 0.778 nan 8.310 nan 0.000 0.960 57 E N -0.975 119.289 120.200 0.107 0.000 2.527 57 E HA 0.326 4.676 4.350 0.000 0.000 0.211 57 E C 1.703 178.413 176.600 0.183 0.000 1.031 57 E CA 0.728 57.224 56.400 0.160 0.000 1.654 57 E CB -0.919 28.920 29.700 0.232 0.000 2.873 57 E HN 0.471 nan 8.360 nan 0.000 1.109 58 L N 1.666 122.994 121.223 0.175 0.000 1.961 58 L HA -0.060 4.280 4.340 0.000 0.000 0.210 58 L C 2.493 179.432 176.870 0.114 0.000 1.072 58 L CA 2.270 57.205 54.840 0.157 0.000 0.749 58 L CB -0.785 41.344 42.059 0.118 0.000 0.889 58 L HN 0.303 nan 8.230 nan 0.000 0.432 59 E N 0.814 121.073 120.200 0.098 0.000 2.299 59 E HA -0.046 4.304 4.350 0.000 0.000 0.193 59 E C 2.139 178.796 176.600 0.095 0.000 0.998 59 E CA 0.730 57.186 56.400 0.093 0.000 0.851 59 E CB -0.162 29.576 29.700 0.064 0.000 0.795 59 E HN 0.362 nan 8.360 nan 0.000 0.492 60 A N 1.502 124.376 122.820 0.089 0.000 1.927 60 A HA -0.221 4.099 4.320 0.000 0.000 0.220 60 A C 1.944 179.562 177.584 0.056 0.000 1.185 60 A CA 1.606 53.681 52.037 0.063 0.000 0.639 60 A CB -0.966 18.072 19.000 0.064 0.000 0.820 60 A HN 0.462 nan 8.150 nan 0.000 0.451 61 F N 0.479 120.382 119.950 -0.078 0.000 2.031 61 F HA -0.177 4.350 4.527 0.000 0.000 0.295 61 F C 2.407 178.151 175.800 -0.092 0.000 1.133 61 F CA 2.294 60.211 58.000 -0.139 0.000 1.188 61 F CB -0.274 38.595 39.000 -0.218 0.000 0.974 61 F HN 0.270 nan 8.300 nan 0.000 0.473 62 E N 0.393 120.754 120.200 0.269 0.000 2.187 62 E HA -0.205 4.145 4.350 0.000 0.000 0.199 62 E C 2.293 178.916 176.600 0.038 0.000 1.004 62 E CA 1.467 57.965 56.400 0.164 0.000 0.813 62 E CB -0.590 29.192 29.700 0.138 0.000 0.736 62 E HN 0.360 nan 8.360 nan 0.000 0.468 63 V N 0.904 120.827 119.914 0.014 0.000 2.229 63 V HA -0.249 3.871 4.120 0.000 0.000 0.243 63 V C 2.498 178.563 176.094 -0.048 0.000 1.042 63 V CA 2.005 64.299 62.300 -0.009 0.000 1.000 63 V CB -0.893 30.928 31.823 -0.004 0.000 0.637 63 V HN 0.379 nan 8.190 nan 0.000 0.446 64 A N -0.944 121.819 122.820 -0.096 0.000 2.125 64 A HA -0.147 4.173 4.320 0.000 0.000 0.219 64 A C 2.049 179.539 177.584 -0.158 0.000 1.156 64 A CA 1.719 53.680 52.037 -0.127 0.000 0.671 64 A CB -0.443 18.460 19.000 -0.163 0.000 0.794 64 A HN 0.463 nan 8.150 nan 0.000 0.459 65 L N -0.372 120.734 121.223 -0.195 0.000 2.049 65 L HA 0.054 4.394 4.340 0.000 0.000 0.203 65 L C 1.941 178.797 176.870 -0.023 0.000 1.074 65 L CA 2.120 56.866 54.840 -0.156 0.000 0.749 65 L CB -0.407 41.566 42.059 -0.144 0.000 0.907 65 L HN 0.483 nan 8.230 nan 0.000 0.439 66 E N -0.898 119.301 120.200 -0.002 0.000 2.505 66 E HA -0.122 4.228 4.350 0.000 0.000 0.197 66 E C 0.901 177.511 176.600 0.016 0.000 1.111 66 E CA 0.075 56.490 56.400 0.026 0.000 0.887 66 E CB 0.022 29.739 29.700 0.029 0.000 0.913 66 E HN 0.508 nan 8.360 nan 0.000 0.517 67 N N -1.039 117.662 118.700 0.001 0.000 2.414 67 N HA -0.021 4.719 4.740 0.000 0.000 0.177 67 N C 1.277 176.792 175.510 0.008 0.000 1.062 67 N CA 0.429 53.475 53.050 -0.005 0.000 0.890 67 N CB 0.774 39.247 38.487 -0.023 0.000 1.070 67 N HN 0.048 nan 8.380 nan 0.000 0.454 68 V N 0.618 120.554 119.914 0.035 0.000 2.992 68 V HA 0.116 4.236 4.120 0.000 0.000 0.250 68 V C 0.870 177.055 176.094 0.151 0.000 1.090 68 V CA -0.098 62.249 62.300 0.078 0.000 1.101 68 V CB -0.195 31.704 31.823 0.127 0.000 0.743 68 V HN 0.075 nan 8.190 nan 0.000 0.468 69 R N 2.263 122.849 120.500 0.142 0.000 2.695 69 R HA -0.067 4.273 4.340 0.000 0.000 0.304 69 R C -2.059 174.357 176.300 0.192 0.000 0.836 69 R CA -0.097 56.102 56.100 0.166 0.000 1.135 69 R CB -0.152 30.214 30.300 0.110 0.000 0.882 69 R HN 0.334 nan 8.270 nan 0.000 0.413 70 P HA 0.284 nan 4.420 nan 0.000 0.306 70 P C -0.512 176.934 177.300 0.243 0.000 1.309 70 P CA -0.256 63.020 63.100 0.293 0.000 0.759 70 P CB 1.306 33.170 31.700 0.274 0.000 1.314 71 T N -2.447 112.225 114.554 0.197 0.000 3.236 71 T HA 0.197 4.547 4.350 0.000 0.000 0.265 71 T C 0.206 174.925 174.700 0.032 0.000 0.912 71 T CA 0.185 62.388 62.100 0.171 0.000 0.946 71 T CB 0.069 69.143 68.868 0.342 0.000 1.241 71 T HN 0.491 nan 8.240 nan 0.000 0.513 72 V N 1.249 121.063 119.914 -0.167 0.000 2.817 72 V HA 0.818 4.938 4.120 0.000 0.000 0.303 72 V C -1.034 174.932 176.094 -0.214 0.000 1.151 72 V CA -1.177 61.036 62.300 -0.145 0.000 0.929 72 V CB 2.277 34.050 31.823 -0.083 0.000 1.030 72 V HN 0.507 nan 8.190 nan 0.000 0.427 73 E N 4.074 124.222 120.200 -0.087 0.000 2.604 73 E HA 0.898 5.248 4.350 0.000 0.000 0.201 73 E C -0.806 175.769 176.600 -0.041 0.000 0.728 73 E CA -0.812 55.554 56.400 -0.057 0.000 1.030 73 E CB 2.240 31.949 29.700 0.016 0.000 1.759 73 E HN 1.368 nan 8.360 nan 0.000 0.377 74 V N -2.239 117.662 119.914 -0.023 0.000 2.888 74 V HA 0.618 4.738 4.120 0.000 0.000 0.309 74 V C -1.035 175.048 176.094 -0.017 0.000 1.114 74 V CA -1.018 61.264 62.300 -0.031 0.000 0.940 74 V CB 1.630 33.419 31.823 -0.056 0.000 1.021 74 V HN 0.690 nan 8.190 nan 0.000 0.426 75 K N 2.280 122.670 120.400 -0.016 0.000 2.358 75 K HA 0.586 4.906 4.320 0.000 0.000 0.260 75 K C -0.277 176.316 176.600 -0.012 0.000 0.956 75 K CA -0.360 55.923 56.287 -0.006 0.000 0.834 75 K CB 1.715 34.219 32.500 0.006 0.000 1.102 75 K HN 0.920 nan 8.250 nan 0.000 0.431 76 S N 4.181 119.874 115.700 -0.012 0.000 2.481 76 S HA 0.130 4.600 4.470 0.000 0.000 0.282 76 S C 0.966 175.571 174.600 0.008 0.000 1.243 76 S CA -0.519 57.673 58.200 -0.012 0.000 1.078 76 S CB 0.822 64.015 63.200 -0.011 0.000 0.916 76 S HN 0.558 nan 8.310 nan 0.000 0.495 77 R N 2.000 122.516 120.500 0.026 0.000 2.105 77 R HA 0.169 4.509 4.340 0.000 0.000 0.214 77 R C -0.079 176.248 176.300 0.046 0.000 1.091 77 R CA 0.028 56.157 56.100 0.049 0.000 1.007 77 R CB -0.177 30.179 30.300 0.093 0.000 0.912 77 R HN 0.479 nan 8.270 nan 0.000 0.450 78 R N 1.286 121.821 120.500 0.059 0.000 2.557 78 R HA -0.127 4.213 4.340 0.000 0.000 0.289 78 R C 0.606 176.922 176.300 0.027 0.000 1.001 78 R CA 0.221 56.350 56.100 0.049 0.000 0.869 78 R CB -1.765 28.552 30.300 0.028 0.000 2.320 78 R HN 0.106 nan 8.270 nan 0.000 0.517 79 V N 0.931 120.853 119.914 0.014 0.000 2.804 79 V HA 0.219 4.339 4.120 0.000 0.000 0.218 79 V C 1.504 177.566 176.094 -0.053 0.000 1.159 79 V CA 1.389 63.662 62.300 -0.045 0.000 1.223 79 V CB 0.027 31.766 31.823 -0.140 0.000 0.917 79 V HN 0.686 nan 8.190 nan 0.000 0.510 80 G N -0.611 108.134 108.800 -0.091 0.000 2.547 80 G HA2 0.471 4.431 3.960 0.000 0.000 0.327 80 G HA3 0.471 4.431 3.960 0.000 0.000 0.327 80 G C 0.874 175.763 174.900 -0.017 0.000 1.118 80 G CA 0.249 45.314 45.100 -0.060 0.000 1.022 80 G HN 1.104 nan 8.290 nan 0.000 0.464 81 G N 1.197 110.000 108.800 0.004 0.000 2.380 81 G HA2 -0.170 3.790 3.960 0.000 0.000 0.298 81 G HA3 -0.170 3.790 3.960 0.000 0.000 0.298 81 G C 0.425 175.357 174.900 0.054 0.000 0.989 81 G CA 0.910 46.025 45.100 0.024 0.000 0.836 81 G HN 1.169 nan 8.290 nan 0.000 0.511 82 S N -2.320 113.426 115.700 0.077 0.000 2.533 82 S HA 0.518 4.988 4.470 0.000 0.000 0.271 82 S C 0.917 175.629 174.600 0.185 0.000 1.143 82 S CA 0.023 58.317 58.200 0.156 0.000 0.891 82 S CB 1.727 65.095 63.200 0.280 0.000 1.105 82 S HN 0.194 nan 8.310 nan 0.000 0.468 83 T N 1.087 115.731 114.554 0.149 0.000 2.684 83 T HA -0.103 4.247 4.350 0.000 0.000 0.267 83 T C 0.182 174.983 174.700 0.169 0.000 1.036 83 T CA 1.424 63.585 62.100 0.101 0.000 1.148 83 T CB -0.602 68.278 68.868 0.021 0.000 0.863 83 T HN 0.696 nan 8.240 nan 0.000 0.436 84 Y N 1.686 121.976 120.300 -0.017 0.000 3.007 84 Y HA -0.243 4.307 4.550 -0.000 0.000 0.212 84 Y C 0.626 176.438 175.900 -0.146 0.000 1.180 84 Y CA -0.109 57.990 58.100 -0.002 0.000 1.076 84 Y CB -1.866 36.691 38.460 0.162 0.000 1.254 84 Y HN 0.462 nan 8.280 nan 0.000 0.534 85 Q N -0.692 118.998 119.800 -0.184 0.000 2.325 85 Q HA 0.472 4.812 4.340 0.000 0.000 0.256 85 Q C -0.180 175.649 176.000 -0.285 0.000 1.142 85 Q CA -0.490 55.213 55.803 -0.167 0.000 0.902 85 Q CB 0.978 29.635 28.738 -0.135 0.000 1.350 85 Q HN 0.223 nan 8.270 nan 0.000 0.449 86 V N 5.325 125.166 119.914 -0.122 0.000 2.924 86 V HA 0.257 4.377 4.120 0.000 0.000 0.305 86 V C -1.764 174.301 176.094 -0.048 0.000 1.073 86 V CA -1.588 60.681 62.300 -0.051 0.000 1.098 86 V CB 1.005 32.891 31.823 0.106 0.000 1.000 86 V HN 0.846 nan 8.190 nan 0.000 0.484 87 P HA 0.249 nan 4.420 nan 0.000 0.292 87 P C -0.718 176.593 177.300 0.018 0.000 1.326 87 P CA 0.058 63.153 63.100 -0.008 0.000 0.787 87 P CB 1.565 33.267 31.700 0.004 0.000 0.903 88 V N 4.101 124.020 119.914 0.008 0.000 2.713 88 V HA 0.267 4.387 4.120 0.000 0.000 0.307 88 V C 0.027 176.127 176.094 0.010 0.000 1.052 88 V CA -0.661 61.649 62.300 0.017 0.000 0.967 88 V CB 1.582 33.416 31.823 0.017 0.000 1.019 88 V HN 0.396 nan 8.190 nan 0.000 0.459 89 E N 2.795 123.006 120.200 0.018 0.000 2.343 89 E HA 0.383 4.733 4.350 0.000 0.000 0.269 89 E C -0.567 176.044 176.600 0.019 0.000 1.047 89 E CA -0.072 56.339 56.400 0.019 0.000 0.874 89 E CB 1.521 31.238 29.700 0.027 0.000 1.033 89 E HN 0.464 nan 8.360 nan 0.000 0.409 90 V N 2.897 122.824 119.914 0.023 0.000 2.481 90 V HA 0.289 4.409 4.120 0.000 0.000 0.286 90 V C -0.285 175.829 176.094 0.032 0.000 1.042 90 V CA -0.582 61.736 62.300 0.029 0.000 0.928 90 V CB 0.964 32.812 31.823 0.042 0.000 0.986 90 V HN 0.554 nan 8.190 nan 0.000 0.462 91 R N 6.020 126.536 120.500 0.026 0.000 2.390 91 R HA 0.317 4.657 4.340 0.000 0.000 0.291 91 R C -2.357 173.960 176.300 0.029 0.000 1.070 91 R CA -1.737 54.378 56.100 0.025 0.000 1.014 91 R CB 0.777 31.087 30.300 0.017 0.000 1.007 91 R HN 0.521 nan 8.270 nan 0.000 0.466 92 P HA -0.073 nan 4.420 nan 0.000 0.245 92 P C 0.085 177.404 177.300 0.031 0.000 1.670 92 P CA 0.593 63.715 63.100 0.036 0.000 1.146 92 P CB 0.063 31.783 31.700 0.034 0.000 1.954 93 V N -0.919 119.013 119.914 0.029 0.000 3.700 93 V HA 0.018 4.138 4.120 0.000 0.000 0.187 93 V C 2.072 178.175 176.094 0.016 0.000 1.538 93 V CA -0.010 62.304 62.300 0.023 0.000 1.016 93 V CB -0.631 31.201 31.823 0.015 0.000 1.053 93 V HN 0.184 nan 8.190 nan 0.000 0.541 94 R N 1.081 121.585 120.500 0.008 0.000 2.073 94 R HA 0.016 4.356 4.340 0.000 0.000 0.229 94 R C 2.355 178.651 176.300 -0.006 0.000 1.120 94 R CA 1.731 57.823 56.100 -0.013 0.000 0.967 94 R CB -0.234 30.056 30.300 -0.017 0.000 0.862 94 R HN 0.546 nan 8.270 nan 0.000 0.436 95 R N 1.017 121.534 120.500 0.029 0.000 2.234 95 R HA -0.287 4.053 4.340 0.000 0.000 0.241 95 R C 2.102 178.441 176.300 0.065 0.000 1.115 95 R CA 2.812 58.952 56.100 0.066 0.000 0.913 95 R CB -0.630 29.717 30.300 0.078 0.000 0.911 95 R HN 0.530 nan 8.270 nan 0.000 0.430 96 N N 0.372 119.111 118.700 0.065 0.000 2.007 96 N HA -0.239 4.501 4.740 0.000 0.000 0.197 96 N C 1.789 177.329 175.510 0.051 0.000 1.050 96 N CA 1.877 54.977 53.050 0.083 0.000 0.856 96 N CB -1.096 37.451 38.487 0.099 0.000 1.050 96 N HN 0.409 nan 8.380 nan 0.000 0.423 97 A N 1.921 124.747 122.820 0.011 0.000 1.915 97 A HA -0.167 4.154 4.320 0.000 0.000 0.220 97 A C 2.641 180.131 177.584 -0.157 0.000 1.198 97 A CA 1.772 53.783 52.037 -0.043 0.000 0.647 97 A CB -1.113 17.849 19.000 -0.063 0.000 0.825 97 A HN 0.342 nan 8.150 nan 0.000 0.456 98 L N -1.177 119.897 121.223 -0.248 0.000 1.971 98 L HA -0.282 4.058 4.340 0.000 0.000 0.215 98 L C 3.195 179.710 176.870 -0.592 0.000 1.072 98 L CA 1.472 55.935 54.840 -0.630 0.000 0.758 98 L CB -0.779 40.891 42.059 -0.648 0.000 0.889 98 L HN 0.494 nan 8.230 nan 0.000 0.433 99 A N -0.229 122.565 122.820 -0.043 0.000 1.884 99 A HA -0.308 4.012 4.320 0.000 0.000 0.219 99 A C 2.289 179.971 177.584 0.164 0.000 1.197 99 A CA 2.359 54.574 52.037 0.296 0.000 0.637 99 A CB -0.655 18.494 19.000 0.248 0.000 0.827 99 A HN 0.401 nan 8.150 nan 0.000 0.450 100 M N -1.629 118.031 119.600 0.099 0.000 2.073 100 M HA -0.246 4.234 4.480 0.000 0.000 0.258 100 M C 2.457 178.754 176.300 -0.005 0.000 1.070 100 M CA 2.335 57.726 55.300 0.152 0.000 1.103 100 M CB -0.502 32.219 32.600 0.202 0.000 1.321 100 M HN 0.559 nan 8.290 nan 0.000 0.405 101 R N 0.065 120.476 120.500 -0.148 0.000 2.097 101 R HA -0.207 4.133 4.340 0.000 0.000 0.236 101 R C 2.108 178.353 176.300 -0.092 0.000 1.135 101 R CA 2.182 58.152 56.100 -0.218 0.000 0.934 101 R CB -0.325 29.744 30.300 -0.384 0.000 0.846 101 R HN 0.438 nan 8.270 nan 0.000 0.431 102 W N 0.715 122.007 121.300 -0.013 0.000 2.325 102 W HA -0.198 4.462 4.660 -0.000 0.000 0.299 102 W C 2.036 178.549 176.519 -0.010 0.000 1.215 102 W CA 0.889 58.227 57.345 -0.011 0.000 1.244 102 W CB -0.670 28.788 29.460 -0.002 0.000 1.140 102 W HN 0.257 nan 8.180 nan 0.000 0.523 103 I N -0.468 120.233 120.570 0.217 0.000 2.162 103 I HA -0.266 3.904 4.170 0.000 0.000 0.238 103 I C 2.194 178.361 176.117 0.084 0.000 1.076 103 I CA 1.101 62.486 61.300 0.142 0.000 1.353 103 I CB -1.131 36.964 38.000 0.158 0.000 1.063 103 I HN -0.341 nan 8.210 nan 0.000 0.408 104 V N 1.021 120.941 119.914 0.009 0.000 2.720 104 V HA -0.221 3.899 4.120 0.000 0.000 0.256 104 V C 2.408 178.476 176.094 -0.044 0.000 1.082 104 V CA 1.736 63.984 62.300 -0.086 0.000 1.101 104 V CB -0.807 30.840 31.823 -0.293 0.000 0.693 104 V HN 0.518 nan 8.190 nan 0.000 0.479 105 E N 1.157 121.358 120.200 0.001 0.000 2.042 105 E HA -0.111 4.239 4.350 0.000 0.000 0.189 105 E C 2.218 178.844 176.600 0.044 0.000 0.974 105 E CA 1.258 57.672 56.400 0.023 0.000 0.806 105 E CB -0.093 29.641 29.700 0.056 0.000 0.769 105 E HN 0.468 nan 8.360 nan 0.000 0.451 106 A N 1.221 124.084 122.820 0.072 0.000 2.070 106 A HA 0.011 4.331 4.320 0.000 0.000 0.220 106 A C 2.277 179.881 177.584 0.033 0.000 1.159 106 A CA 1.598 53.666 52.037 0.053 0.000 0.656 106 A CB -0.497 18.538 19.000 0.058 0.000 0.800 106 A HN 0.384 nan 8.150 nan 0.000 0.453 107 A N -0.513 122.327 122.820 0.032 0.000 2.016 107 A HA 0.007 4.327 4.320 0.000 0.000 0.217 107 A C 2.102 179.694 177.584 0.012 0.000 1.162 107 A CA 1.626 53.678 52.037 0.024 0.000 0.662 107 A CB -0.250 18.769 19.000 0.032 0.000 0.812 107 A HN 0.405 nan 8.150 nan 0.000 0.450 108 R N -0.285 120.218 120.500 0.005 0.000 2.280 108 R HA 0.133 4.473 4.340 0.000 0.000 0.195 108 R C 1.273 177.576 176.300 0.005 0.000 0.935 108 R CA 0.841 56.941 56.100 -0.001 0.000 1.033 108 R CB -0.052 30.240 30.300 -0.012 0.000 0.964 108 R HN 0.198 nan 8.270 nan 0.000 0.489 109 K N 0.200 120.607 120.400 0.011 0.000 2.400 109 K HA 0.077 4.397 4.320 0.000 0.000 0.194 109 K C 0.595 177.201 176.600 0.009 0.000 1.033 109 K CA 0.025 56.319 56.287 0.011 0.000 1.021 109 K CB 0.136 32.646 32.500 0.018 0.000 0.808 109 K HN 0.116 nan 8.250 nan 0.000 0.505 110 R N 0.133 120.640 120.500 0.010 0.000 2.822 110 R HA 0.124 4.464 4.340 0.000 0.000 0.277 110 R C 0.119 176.424 176.300 0.007 0.000 1.102 110 R CA 0.416 56.521 56.100 0.009 0.000 1.207 110 R CB 0.365 30.672 30.300 0.011 0.000 1.139 110 R HN 0.098 nan 8.270 nan 0.000 0.557 111 G N 1.364 110.167 108.800 0.006 0.000 4.138 111 G HA2 0.223 4.183 3.960 0.000 0.000 0.335 111 G HA3 0.223 4.183 3.960 0.000 0.000 0.335 111 G C -1.224 173.680 174.900 0.006 0.000 1.517 111 G CA -0.477 44.626 45.100 0.005 0.000 0.960 111 G HN 0.582 nan 8.290 nan 0.000 0.493 112 D N 0.272 120.676 120.400 0.007 0.000 3.505 112 D HA 0.425 5.065 4.640 0.000 0.000 0.197 112 D C 0.942 177.247 176.300 0.008 0.000 1.138 112 D CA -0.091 53.914 54.000 0.008 0.000 1.372 112 D CB 0.765 41.571 40.800 0.010 0.000 0.945 112 D HN 0.066 nan 8.370 nan 0.000 0.175 113 K N -0.059 120.347 120.400 0.010 0.000 3.747 113 K HA 0.237 4.557 4.320 0.000 0.000 0.286 113 K C 0.209 176.816 176.600 0.012 0.000 1.421 113 K CA -0.241 56.052 56.287 0.010 0.000 1.450 113 K CB -0.842 31.665 32.500 0.011 0.000 2.881 113 K HN 0.167 nan 8.250 nan 0.000 0.779 114 S N 1.399 117.107 115.700 0.014 0.000 2.560 114 S HA -0.014 4.456 4.470 0.000 0.000 0.284 114 S C 1.250 175.860 174.600 0.017 0.000 1.327 114 S CA -0.149 58.060 58.200 0.016 0.000 1.055 114 S CB 0.318 63.530 63.200 0.020 0.000 0.868 114 S HN 0.352 nan 8.310 nan 0.000 0.506 115 M N 5.480 125.090 119.600 0.016 0.000 2.346 115 M HA -0.000 4.480 4.480 0.000 0.000 0.263 115 M C 1.673 177.988 176.300 0.025 0.000 1.064 115 M CA 1.988 57.297 55.300 0.015 0.000 1.083 115 M CB -1.232 31.373 32.600 0.008 0.000 1.399 115 M HN 0.797 nan 8.290 nan 0.000 0.435 116 A N -0.025 122.812 122.820 0.030 0.000 1.855 116 A HA -0.022 4.298 4.320 0.000 0.000 0.213 116 A C 2.048 179.655 177.584 0.038 0.000 1.195 116 A CA 1.508 53.569 52.037 0.040 0.000 0.610 116 A CB -0.960 18.066 19.000 0.043 0.000 0.837 116 A HN 0.570 nan 8.150 nan 0.000 0.444 117 L N -0.677 120.564 121.223 0.031 0.000 2.081 117 L HA -0.246 4.094 4.340 0.000 0.000 0.212 117 L C 2.710 179.595 176.870 0.025 0.000 1.080 117 L CA 1.824 56.680 54.840 0.027 0.000 0.754 117 L CB -0.709 41.364 42.059 0.022 0.000 0.893 117 L HN 0.306 nan 8.230 nan 0.000 0.433 118 R N 0.120 120.634 120.500 0.024 0.000 2.096 118 R HA -0.113 4.227 4.340 0.000 0.000 0.235 118 R C 2.358 178.676 176.300 0.029 0.000 1.127 118 R CA 1.241 57.354 56.100 0.022 0.000 0.968 118 R CB -0.418 29.893 30.300 0.018 0.000 0.861 118 R HN 0.334 nan 8.270 nan 0.000 0.440 119 L N 0.383 121.630 121.223 0.040 0.000 2.007 119 L HA -0.103 4.237 4.340 0.000 0.000 0.205 119 L C 2.456 179.356 176.870 0.049 0.000 1.073 119 L CA 1.435 56.312 54.840 0.061 0.000 0.744 119 L CB -0.487 41.627 42.059 0.092 0.000 0.898 119 L HN 0.230 nan 8.230 nan 0.000 0.435 120 A N 0.270 123.115 122.820 0.042 0.000 1.884 120 A HA -0.333 3.987 4.320 0.000 0.000 0.219 120 A C 1.965 179.559 177.584 0.016 0.000 1.197 120 A CA 2.512 54.566 52.037 0.028 0.000 0.637 120 A CB -1.249 17.769 19.000 0.031 0.000 0.827 120 A HN 0.695 nan 8.150 nan 0.000 0.450 121 N N -0.860 117.850 118.700 0.017 0.000 2.036 121 N HA -0.184 4.556 4.740 0.000 0.000 0.195 121 N C 1.813 177.326 175.510 0.006 0.000 1.037 121 N CA 1.432 54.489 53.050 0.010 0.000 0.855 121 N CB -0.220 38.274 38.487 0.011 0.000 1.033 121 N HN 0.508 nan 8.380 nan 0.000 0.423 122 E N 1.087 121.294 120.200 0.011 0.000 2.051 122 E HA -0.154 4.196 4.350 0.000 0.000 0.192 122 E C 2.146 178.742 176.600 -0.007 0.000 0.991 122 E CA 0.486 56.891 56.400 0.008 0.000 0.799 122 E CB -0.270 29.444 29.700 0.024 0.000 0.748 122 E HN 0.267 nan 8.360 nan 0.000 0.449 123 L N 0.933 122.150 121.223 -0.011 0.000 1.970 123 L HA -0.188 4.152 4.340 0.000 0.000 0.212 123 L C 2.527 179.364 176.870 -0.055 0.000 1.071 123 L CA 1.804 56.611 54.840 -0.055 0.000 0.751 123 L CB -1.185 40.842 42.059 -0.053 0.000 0.889 123 L HN 0.092 nan 8.230 nan 0.000 0.432 124 S N -0.883 114.800 115.700 -0.028 0.000 2.382 124 S HA -0.201 4.269 4.470 0.000 0.000 0.228 124 S C 1.727 176.315 174.600 -0.021 0.000 1.027 124 S CA 1.422 59.609 58.200 -0.021 0.000 0.991 124 S CB -0.221 62.975 63.200 -0.007 0.000 0.823 124 S HN 0.547 nan 8.310 nan 0.000 0.469 125 D N 1.317 121.706 120.400 -0.018 0.000 2.092 125 D HA -0.055 4.585 4.640 0.000 0.000 0.193 125 D C 2.067 178.353 176.300 -0.024 0.000 0.994 125 D CA 1.573 55.563 54.000 -0.016 0.000 0.828 125 D CB -0.627 40.166 40.800 -0.011 0.000 0.963 125 D HN 0.420 nan 8.370 nan 0.000 0.450 126 A N 0.657 123.458 122.820 -0.031 0.000 1.978 126 A HA -0.033 4.287 4.320 0.000 0.000 0.220 126 A C 2.404 179.964 177.584 -0.040 0.000 1.170 126 A CA 2.396 54.411 52.037 -0.037 0.000 0.636 126 A CB -0.937 18.033 19.000 -0.049 0.000 0.810 126 A HN 0.341 nan 8.150 nan 0.000 0.448 127 A N 0.887 123.681 122.820 -0.043 0.000 1.892 127 A HA -0.198 4.122 4.320 0.000 0.000 0.218 127 A C 1.579 179.148 177.584 -0.025 0.000 1.188 127 A CA 1.559 53.575 52.037 -0.035 0.000 0.631 127 A CB -0.581 18.402 19.000 -0.029 0.000 0.822 127 A HN 0.757 nan 8.150 nan 0.000 0.447 128 E N 1.441 121.627 120.200 -0.023 0.000 2.338 128 E HA 0.074 4.424 4.350 0.000 0.000 0.231 128 E C -0.563 176.023 176.600 -0.023 0.000 1.231 128 E CA -0.289 56.099 56.400 -0.020 0.000 1.490 128 E CB -0.780 28.911 29.700 -0.016 0.000 1.360 128 E HN 0.641 nan 8.360 nan 0.000 0.435 129 N N 2.973 121.657 118.700 -0.027 0.000 2.985 129 N HA -0.286 4.454 4.740 0.000 0.000 0.303 129 N C -0.364 175.127 175.510 -0.032 0.000 1.067 129 N CA 1.290 54.322 53.050 -0.031 0.000 0.835 129 N CB -0.696 37.770 38.487 -0.035 0.000 0.965 129 N HN 0.692 nan 8.380 nan 0.000 0.616 130 K N -0.757 119.626 120.400 -0.029 0.000 3.147 130 K HA 0.379 4.699 4.320 0.000 0.000 0.190 130 K C 0.052 176.637 176.600 -0.025 0.000 1.094 130 K CA -0.513 55.757 56.287 -0.028 0.000 1.024 130 K CB 0.233 32.720 32.500 -0.023 0.000 0.700 130 K HN 0.310 nan 8.250 nan 0.000 0.424 131 G N -0.237 108.547 108.800 -0.027 0.000 2.788 131 G HA2 0.313 4.273 3.960 0.000 0.000 0.293 131 G HA3 0.313 4.273 3.960 0.000 0.000 0.293 131 G C 0.484 175.368 174.900 -0.027 0.000 1.305 131 G CA -0.530 44.557 45.100 -0.021 0.000 1.005 131 G HN -0.025 nan 8.290 nan 0.000 0.496 132 T N 0.972 115.516 114.554 -0.017 0.000 2.624 132 T HA -0.234 4.116 4.350 0.000 0.000 0.268 132 T C 2.760 177.438 174.700 -0.036 0.000 1.041 132 T CA 2.578 64.666 62.100 -0.021 0.000 1.159 132 T CB -0.518 68.349 68.868 -0.001 0.000 0.863 132 T HN 0.703 nan 8.240 nan 0.000 0.434 133 A N 1.607 124.422 122.820 -0.010 0.000 1.865 133 A HA -0.090 4.230 4.320 0.000 0.000 0.217 133 A C 2.733 180.267 177.584 -0.084 0.000 1.191 133 A CA 2.235 54.270 52.037 -0.003 0.000 0.623 133 A CB -1.294 17.752 19.000 0.077 0.000 0.826 133 A HN 0.568 nan 8.150 nan 0.000 0.444 134 V N -1.470 118.410 119.914 -0.058 0.000 2.453 134 V HA -0.252 3.868 4.120 0.000 0.000 0.252 134 V C 2.204 178.226 176.094 -0.120 0.000 1.068 134 V CA 2.870 65.124 62.300 -0.077 0.000 1.070 134 V CB -0.913 30.879 31.823 -0.051 0.000 0.664 134 V HN 0.434 nan 8.190 nan 0.000 0.461 135 K N 1.350 121.680 120.400 -0.116 0.000 2.209 135 K HA -0.138 4.182 4.320 0.000 0.000 0.204 135 K C 2.029 178.513 176.600 -0.193 0.000 1.048 135 K CA 1.889 58.102 56.287 -0.123 0.000 0.940 135 K CB -0.539 31.906 32.500 -0.091 0.000 0.729 135 K HN 0.539 nan 8.250 nan 0.000 0.451 136 K N 0.871 121.087 120.400 -0.306 0.000 2.057 136 K HA -0.050 4.270 4.320 0.000 0.000 0.206 136 K C 2.046 178.317 176.600 -0.548 0.000 1.050 136 K CA 1.439 57.408 56.287 -0.530 0.000 0.935 136 K CB -0.254 31.655 32.500 -0.986 0.000 0.715 136 K HN 0.180 nan 8.250 nan 0.000 0.439 137 R N 0.444 120.680 120.500 -0.440 0.000 2.159 137 R HA -0.093 4.247 4.340 0.000 0.000 0.237 137 R C -0.026 176.243 176.300 -0.051 0.000 1.131 137 R CA 1.274 57.244 56.100 -0.216 0.000 0.982 137 R CB 0.029 30.271 30.300 -0.098 0.000 0.868 137 R HN 0.081 nan 8.270 nan 0.000 0.453 138 E N 0.693 120.829 120.200 -0.108 0.000 2.364 138 E HA 0.069 4.419 4.350 0.000 0.000 0.270 138 E C -0.630 175.930 176.600 -0.067 0.000 1.398 138 E CA 0.115 56.479 56.400 -0.061 0.000 1.721 138 E CB 0.806 30.464 29.700 -0.071 0.000 1.525 138 E HN 0.319 nan 8.360 nan 0.000 0.446 139 D N -1.517 118.840 120.400 -0.072 0.000 1.769 139 D HA -0.042 4.598 4.640 0.000 0.000 0.521 139 D C 1.574 177.825 176.300 -0.082 0.000 0.976 139 D CA 0.161 54.111 54.000 -0.083 0.000 1.053 139 D CB 0.399 41.123 40.800 -0.128 0.000 1.746 139 D HN 0.019 nan 8.370 nan 0.000 0.532 140 V N 1.234 121.070 119.914 -0.131 0.000 2.759 140 V HA -0.142 3.978 4.120 0.000 0.000 0.256 140 V C 1.623 177.587 176.094 -0.216 0.000 1.080 140 V CA 1.668 63.874 62.300 -0.157 0.000 1.101 140 V CB -0.628 31.081 31.823 -0.191 0.000 0.698 140 V HN 0.217 nan 8.190 nan 0.000 0.477 141 H N -1.272 117.762 119.070 -0.060 0.000 2.595 141 H HA 0.201 4.757 4.556 0.000 0.000 0.265 141 H C 2.368 177.674 175.328 -0.036 0.000 0.953 141 H CA 0.182 56.208 56.048 -0.037 0.000 1.197 141 H CB 0.209 29.949 29.762 -0.037 0.000 1.438 141 H HN 0.099 nan 8.280 nan 0.000 0.531 142 R N -0.042 120.488 120.500 0.050 0.000 2.062 142 R HA -0.065 4.275 4.340 0.000 0.000 0.229 142 R C 2.011 178.305 176.300 -0.010 0.000 1.128 142 R CA 0.889 56.996 56.100 0.011 0.000 0.960 142 R CB -0.388 29.905 30.300 -0.013 0.000 0.855 142 R HN 0.296 nan 8.270 nan 0.000 0.432 143 M N 0.833 120.414 119.600 -0.031 0.000 2.115 143 M HA -0.138 4.342 4.480 0.000 0.000 0.258 143 M C 1.069 177.343 176.300 -0.044 0.000 1.071 143 M CA 1.712 56.984 55.300 -0.047 0.000 1.100 143 M CB -0.561 32.005 32.600 -0.057 0.000 1.292 143 M HN 0.121 nan 8.290 nan 0.000 0.415 144 A N -1.153 121.643 122.820 -0.039 0.000 2.262 144 A HA 0.216 4.536 4.320 0.000 0.000 0.273 144 A C 1.075 178.670 177.584 0.019 0.000 1.202 144 A CA 0.455 52.483 52.037 -0.015 0.000 0.811 144 A CB -0.208 18.778 19.000 -0.024 0.000 1.159 144 A HN 0.672 nan 8.150 nan 0.000 0.505 145 E N -3.097 117.127 120.200 0.040 0.000 4.586 145 E HA -0.347 4.003 4.350 0.000 0.000 0.271 145 E C 1.234 177.857 176.600 0.038 0.000 0.767 145 E CA 1.659 58.087 56.400 0.047 0.000 1.491 145 E CB -1.610 28.122 29.700 0.054 0.000 1.758 145 E HN 0.983 nan 8.360 nan 0.000 0.398 146 A N 0.556 123.390 122.820 0.025 0.000 1.908 146 A HA 0.043 4.363 4.320 0.000 0.000 0.217 146 A C 1.433 179.044 177.584 0.044 0.000 1.378 146 A CA 1.073 53.122 52.037 0.020 0.000 0.613 146 A CB -0.576 18.420 19.000 -0.008 0.000 1.053 146 A HN 0.405 nan 8.150 nan 0.000 0.484 147 N N 0.122 118.819 118.700 -0.004 0.000 2.651 147 N HA -0.151 4.589 4.740 0.000 0.000 0.193 147 N C 1.293 176.915 175.510 0.187 0.000 1.149 147 N CA 0.699 53.735 53.050 -0.023 0.000 0.933 147 N CB -0.134 38.205 38.487 -0.247 0.000 0.974 147 N HN 0.479 nan 8.380 nan 0.000 0.448 148 K N 1.553 122.032 120.400 0.132 0.000 2.362 148 K HA -0.102 4.218 4.320 0.000 0.000 0.202 148 K C 1.455 178.157 176.600 0.170 0.000 1.045 148 K CA 0.762 57.127 56.287 0.129 0.000 0.936 148 K CB 0.017 32.564 32.500 0.078 0.000 0.747 148 K HN 0.120 nan 8.250 nan 0.000 0.467 149 A N 0.190 123.153 122.820 0.239 0.000 2.265 149 A HA 0.072 4.392 4.320 0.000 0.000 0.213 149 A C -0.377 177.155 177.584 -0.086 0.000 1.255 149 A CA 0.182 52.261 52.037 0.070 0.000 0.862 149 A CB -0.210 18.777 19.000 -0.022 0.000 0.852 149 A HN 0.214 nan 8.150 nan 0.000 0.484 150 F N -0.229 119.719 119.950 -0.002 0.000 2.531 150 F HA 0.603 5.130 4.527 0.000 0.000 0.333 150 F C 0.561 176.377 175.800 0.026 0.000 1.292 150 F CA -0.827 57.184 58.000 0.020 0.000 1.184 150 F CB 0.371 39.380 39.000 0.014 0.000 1.426 150 F HN 0.184 nan 8.300 nan 0.000 0.559 151 A N 0.000 122.893 122.820 0.122 0.000 2.254 151 A HA 0.000 4.320 4.320 0.000 0.000 0.244 151 A CA 0.000 52.090 52.037 0.088 0.000 0.836 151 A CB 0.000 19.036 19.000 0.060 0.000 0.831 151 A HN 0.000 nan 8.150 nan 0.000 0.486