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 2vho_1_G DATA FIRST_RESID 2 DATA SEQUENCE RRRVIGQRKI LPDPKFGSEL LAKFVNILMV DGKKSTAESI VYSALETLAQ DATA SEQUENCE RSGKSELEAF EVALENVRPT VEVKSRRVGG STYQVPVEVR PVRRNALAMR DATA SEQUENCE WIVEAARKRG DKSMALRLAN ELSDAAENKG TAVKKREDVH RMAEANKAFA DATA SEQUENCE H 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.304 176.300 0.006 0.000 0.893 2 R CA 0.000 56.104 56.100 0.006 0.000 0.921 2 R CB 0.000 30.303 30.300 0.005 0.000 0.687 3 R N 0.383 120.887 120.500 0.007 0.000 2.483 3 R HA 0.125 4.465 4.340 -0.000 0.000 0.170 3 R C -1.386 174.918 176.300 0.007 0.000 0.555 3 R CA -0.175 55.928 56.100 0.006 0.000 0.781 3 R CB 0.399 30.702 30.300 0.006 0.000 1.238 3 R HN -0.053 nan 8.270 nan 0.000 0.549 4 R N 0.589 121.093 120.500 0.007 0.000 2.409 4 R HA 0.308 4.648 4.340 -0.000 0.000 0.313 4 R C -0.118 176.187 176.300 0.009 0.000 0.953 4 R CA -0.276 55.828 56.100 0.007 0.000 0.849 4 R CB 1.506 31.810 30.300 0.007 0.000 1.171 4 R HN 0.008 nan 8.270 nan 0.000 0.458 5 V N 5.229 125.148 119.914 0.009 0.000 2.370 5 V HA 0.242 4.362 4.120 -0.000 0.000 0.279 5 V C 1.317 177.417 176.094 0.010 0.000 1.280 5 V CA -0.436 61.870 62.300 0.010 0.000 1.392 5 V CB -0.797 31.032 31.823 0.010 0.000 1.464 5 V HN 0.784 nan 8.190 nan 0.000 0.525 6 I N 0.670 121.246 120.570 0.010 0.000 2.054 6 I HA 0.554 4.724 4.170 -0.000 0.000 0.231 6 I C 1.364 177.488 176.117 0.010 0.000 1.052 6 I CA 1.488 62.793 61.300 0.009 0.000 1.320 6 I CB -0.667 37.338 38.000 0.009 0.000 1.063 6 I HN 0.650 nan 8.210 nan 0.000 0.393 7 G N -0.469 108.338 108.800 0.012 0.000 2.480 7 G HA2 0.142 4.102 3.960 -0.000 0.000 0.109 7 G HA3 0.142 4.102 3.960 -0.000 0.000 0.109 7 G C -1.485 173.423 174.900 0.015 0.000 1.172 7 G CA -0.304 44.804 45.100 0.013 0.000 1.091 7 G HN 0.526 nan 8.290 nan 0.000 0.464 8 Q N -0.003 119.806 119.800 0.015 0.000 2.375 8 Q HA 0.615 4.955 4.340 -0.000 0.000 0.271 8 Q C -0.364 175.644 176.000 0.014 0.000 1.074 8 Q CA -0.860 54.953 55.803 0.016 0.000 0.808 8 Q CB 2.146 30.895 28.738 0.019 0.000 1.327 8 Q HN 0.556 nan 8.270 nan 0.000 0.441 9 R N 3.254 123.762 120.500 0.013 0.000 2.210 9 R HA 0.165 4.505 4.340 -0.000 0.000 0.338 9 R C -0.741 175.565 176.300 0.010 0.000 1.062 9 R CA -0.396 55.710 56.100 0.010 0.000 0.902 9 R CB 0.495 30.800 30.300 0.008 0.000 1.050 9 R HN 0.391 nan 8.270 nan 0.000 0.461 10 K N 3.694 124.099 120.400 0.009 0.000 2.485 10 K HA 0.031 4.351 4.320 -0.000 0.000 0.277 10 K C -0.607 175.997 176.600 0.007 0.000 0.990 10 K CA 0.444 56.736 56.287 0.009 0.000 0.994 10 K CB 0.315 32.819 32.500 0.008 0.000 0.906 10 K HN 0.418 nan 8.250 nan 0.000 0.488 11 I N 2.583 123.157 120.570 0.007 0.000 2.846 11 I HA 0.300 4.470 4.170 -0.000 0.000 0.307 11 I C -0.617 175.501 176.117 0.002 0.000 1.053 11 I CA -0.998 60.304 61.300 0.004 0.000 1.050 11 I CB 1.123 39.126 38.000 0.005 0.000 1.239 11 I HN 0.290 nan 8.210 nan 0.000 0.439 12 L N 4.765 125.986 121.223 -0.003 0.000 2.380 12 L HA 0.460 4.800 4.340 -0.000 0.000 0.273 12 L C -2.158 174.709 176.870 -0.005 0.000 1.138 12 L CA -1.226 53.611 54.840 -0.005 0.000 0.832 12 L CB 0.759 42.811 42.059 -0.012 0.000 1.124 12 L HN 0.423 nan 8.230 nan 0.000 0.454 13 P HA 0.064 nan 4.420 nan 0.000 0.273 13 P C -0.907 176.394 177.300 0.002 0.000 1.250 13 P CA -0.489 62.617 63.100 0.009 0.000 0.793 13 P CB 0.416 32.130 31.700 0.022 0.000 1.011 14 D N 1.009 121.424 120.400 0.026 0.000 2.506 14 D HA -0.016 4.624 4.640 -0.000 0.000 0.234 14 D C -1.521 174.779 176.300 0.001 0.000 1.143 14 D CA -0.921 53.098 54.000 0.032 0.000 0.871 14 D CB -0.027 40.859 40.800 0.143 0.000 1.190 14 D HN 0.211 nan 8.370 nan 0.000 0.459 15 P HA -0.007 nan 4.420 nan 0.000 0.249 15 P C 0.011 177.281 177.300 -0.050 0.000 1.686 15 P CA 0.397 63.396 63.100 -0.169 0.000 0.873 15 P CB 0.318 31.808 31.700 -0.351 0.000 1.828 16 K N -0.963 119.516 120.400 0.132 0.000 2.782 16 K HA 0.022 4.342 4.320 -0.000 0.000 0.227 16 K C 1.085 177.799 176.600 0.190 0.000 2.633 16 K CA 0.216 56.634 56.287 0.219 0.000 1.469 16 K CB -0.887 31.892 32.500 0.464 0.000 2.888 16 K HN -0.129 nan 8.250 nan 0.000 0.432 17 F N 1.857 121.873 119.950 0.111 0.000 2.206 17 F HA 0.222 4.749 4.527 -0.000 0.000 0.298 17 F C 1.244 177.061 175.800 0.029 0.000 1.090 17 F CA 1.897 59.933 58.000 0.060 0.000 1.323 17 F CB -0.062 38.970 39.000 0.054 0.000 1.028 17 F HN 0.512 nan 8.300 nan 0.000 0.492 18 G N 0.960 109.885 108.800 0.208 0.000 2.623 18 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.281 18 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.281 18 G C -0.256 174.700 174.900 0.093 0.000 1.087 18 G CA 0.150 45.314 45.100 0.105 0.000 1.244 18 G HN 0.587 nan 8.290 nan 0.000 0.544 19 S N -0.516 115.228 115.700 0.073 0.000 2.667 19 S HA 0.628 5.098 4.470 -0.000 0.000 0.304 19 S C 0.683 175.284 174.600 0.002 0.000 1.135 19 S CA -0.344 57.873 58.200 0.029 0.000 1.125 19 S CB 2.050 65.238 63.200 -0.020 0.000 0.996 19 S HN 0.424 nan 8.310 nan 0.000 0.474 20 E N 1.802 122.008 120.200 0.010 0.000 2.072 20 E HA -0.080 4.270 4.350 -0.000 0.000 0.190 20 E C 1.671 178.273 176.600 0.004 0.000 0.982 20 E CA 1.183 57.589 56.400 0.009 0.000 0.803 20 E CB -0.331 29.378 29.700 0.015 0.000 0.755 20 E HN 0.858 nan 8.360 nan 0.000 0.453 21 L N 0.141 121.366 121.223 0.003 0.000 2.127 21 L HA -0.146 4.194 4.340 -0.000 0.000 0.211 21 L C 2.419 179.267 176.870 -0.038 0.000 1.089 21 L CA 0.901 55.747 54.840 0.009 0.000 0.757 21 L CB -0.607 41.473 42.059 0.034 0.000 0.899 21 L HN 0.080 nan 8.230 nan 0.000 0.434 22 L N 0.221 121.372 121.223 -0.120 0.000 2.567 22 L HA 0.341 4.681 4.340 -0.000 0.000 0.225 22 L C 2.476 179.323 176.870 -0.039 0.000 1.119 22 L CA 1.062 55.782 54.840 -0.201 0.000 0.871 22 L CB -0.285 41.542 42.059 -0.387 0.000 1.036 22 L HN 0.125 nan 8.230 nan 0.000 0.459 23 A N -0.178 122.634 122.820 -0.015 0.000 1.972 23 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 23 A C 2.375 179.972 177.584 0.022 0.000 1.169 23 A CA 1.841 53.881 52.037 0.006 0.000 0.635 23 A CB -0.416 18.587 19.000 0.005 0.000 0.810 23 A HN 0.482 nan 8.150 nan 0.000 0.446 24 K N -2.029 118.395 120.400 0.040 0.000 2.361 24 K HA 0.086 4.406 4.320 -0.000 0.000 0.196 24 K C 1.477 178.122 176.600 0.075 0.000 1.039 24 K CA 0.334 56.649 56.287 0.046 0.000 1.001 24 K CB -0.176 32.353 32.500 0.048 0.000 0.795 24 K HN 0.394 nan 8.250 nan 0.000 0.495 25 F N 1.177 121.096 119.950 -0.053 0.000 2.084 25 F HA -0.145 4.382 4.527 -0.000 0.000 0.296 25 F C 1.517 177.293 175.800 -0.041 0.000 1.111 25 F CA 1.419 59.390 58.000 -0.049 0.000 1.224 25 F CB -0.186 38.753 39.000 -0.102 0.000 0.991 25 F HN -0.112 nan 8.300 nan 0.000 0.471 26 V N -0.697 119.231 119.914 0.024 0.000 3.590 26 V HA -0.011 4.109 4.120 -0.000 0.000 0.272 26 V C 1.167 177.210 176.094 -0.085 0.000 1.233 26 V CA 1.336 63.603 62.300 -0.055 0.000 1.182 26 V CB -1.226 30.618 31.823 0.035 0.000 0.901 26 V HN 0.333 nan 8.190 nan 0.000 0.485 27 N N 0.800 119.444 118.700 -0.094 0.000 2.454 27 N HA 0.344 5.084 4.740 -0.000 0.000 0.177 27 N C 0.822 176.275 175.510 -0.095 0.000 1.049 27 N CA 0.544 53.551 53.050 -0.071 0.000 0.887 27 N CB 0.258 38.724 38.487 -0.035 0.000 1.095 27 N HN 0.549 nan 8.380 nan 0.000 0.446 28 I N 1.873 122.356 120.570 -0.145 0.000 2.261 28 I HA 0.162 4.332 4.170 -0.000 0.000 0.285 28 I C 0.483 176.471 176.117 -0.215 0.000 1.113 28 I CA 0.149 61.364 61.300 -0.141 0.000 1.377 28 I CB 0.257 38.194 38.000 -0.105 0.000 1.530 28 I HN 0.038 nan 8.210 nan 0.000 0.607 29 L N 2.550 123.669 121.223 -0.174 0.000 3.610 29 L HA 0.340 4.680 4.340 -0.000 0.000 0.362 29 L C 0.057 176.871 176.870 -0.094 0.000 1.003 29 L CA 0.080 54.819 54.840 -0.168 0.000 1.443 29 L CB 0.331 42.244 42.059 -0.244 0.000 2.184 29 L HN 0.260 nan 8.230 nan 0.000 0.613 30 M N 2.197 121.749 119.600 -0.080 0.000 2.105 30 M HA 0.405 4.885 4.480 -0.000 0.000 0.350 30 M C -1.088 175.190 176.300 -0.037 0.000 1.308 30 M CA -0.304 54.965 55.300 -0.050 0.000 1.108 30 M CB 1.217 33.789 32.600 -0.046 0.000 1.622 30 M HN 0.054 nan 8.290 nan 0.000 0.468 31 V N 7.373 127.270 119.914 -0.028 0.000 2.432 31 V HA 0.250 4.370 4.120 -0.000 0.000 0.275 31 V C -0.397 175.688 176.094 -0.016 0.000 1.043 31 V CA 0.245 62.533 62.300 -0.020 0.000 0.925 31 V CB 0.759 32.573 31.823 -0.016 0.000 0.985 31 V HN 1.070 nan 8.190 nan 0.000 0.466 32 D N 4.360 124.751 120.400 -0.014 0.000 2.772 32 D HA -0.178 4.462 4.640 -0.000 0.000 0.233 32 D C 0.883 177.175 176.300 -0.012 0.000 1.143 32 D CA 1.259 55.253 54.000 -0.011 0.000 0.700 32 D CB -1.592 39.202 40.800 -0.009 0.000 1.076 32 D HN 1.658 nan 8.370 nan 0.000 0.430 33 G N 0.402 109.193 108.800 -0.015 0.000 2.371 33 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.299 33 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.299 33 G C 0.168 175.058 174.900 -0.016 0.000 1.014 33 G CA 0.607 45.697 45.100 -0.016 0.000 1.097 33 G HN 0.489 nan 8.290 nan 0.000 0.512 34 K N -0.064 120.326 120.400 -0.017 0.000 2.655 34 K HA 0.203 4.523 4.320 -0.000 0.000 0.213 34 K C 0.859 177.448 176.600 -0.019 0.000 1.126 34 K CA -0.443 55.835 56.287 -0.016 0.000 1.076 34 K CB 0.522 33.014 32.500 -0.012 0.000 1.644 34 K HN 0.254 nan 8.250 nan 0.000 0.523 35 K N 0.660 121.047 120.400 -0.022 0.000 3.233 35 K HA 0.015 4.335 4.320 -0.000 0.000 0.283 35 K C 0.703 177.289 176.600 -0.024 0.000 1.209 35 K CA 0.038 56.310 56.287 -0.026 0.000 1.197 35 K CB 0.140 32.621 32.500 -0.032 0.000 1.431 35 K HN 0.115 nan 8.250 nan 0.000 0.326 36 S N -0.934 114.757 115.700 -0.016 0.000 2.744 36 S HA 0.047 4.517 4.470 -0.000 0.000 0.265 36 S C 0.540 175.138 174.600 -0.003 0.000 1.065 36 S CA -0.191 58.002 58.200 -0.012 0.000 1.191 36 S CB 0.716 63.910 63.200 -0.010 0.000 1.150 36 S HN 0.301 nan 8.310 nan 0.000 0.646 37 T N 0.588 115.140 114.554 -0.004 0.000 3.252 37 T HA 0.559 4.909 4.350 -0.000 0.000 0.286 37 T C 0.857 175.560 174.700 0.004 0.000 1.013 37 T CA 0.379 62.481 62.100 0.003 0.000 0.914 37 T CB 1.065 69.933 68.868 -0.000 0.000 1.131 37 T HN 0.276 nan 8.240 nan 0.000 0.529 38 A N 1.463 124.284 122.820 0.001 0.000 1.995 38 A HA 0.248 4.568 4.320 -0.000 0.000 0.200 38 A C 1.703 179.306 177.584 0.031 0.000 1.566 38 A CA -0.126 51.914 52.037 0.004 0.000 0.895 38 A CB 0.164 19.153 19.000 -0.019 0.000 1.046 38 A HN 0.232 nan 8.150 nan 0.000 0.523 39 E N 1.325 121.530 120.200 0.008 0.000 2.533 39 E HA 0.016 4.366 4.350 -0.000 0.000 0.203 39 E C -0.339 176.307 176.600 0.076 0.000 1.101 39 E CA 0.655 57.053 56.400 -0.004 0.000 0.894 39 E CB -0.217 29.429 29.700 -0.091 0.000 0.843 39 E HN 0.338 nan 8.360 nan 0.000 0.552 40 S N 0.016 115.765 115.700 0.081 0.000 2.686 40 S HA 0.292 4.762 4.470 -0.000 0.000 0.223 40 S C 0.259 174.900 174.600 0.069 0.000 0.885 40 S CA -0.349 57.907 58.200 0.094 0.000 1.115 40 S CB 0.214 63.452 63.200 0.062 0.000 1.459 40 S HN 0.066 nan 8.310 nan 0.000 0.444 41 I N -0.640 119.975 120.570 0.075 0.000 4.840 41 I HA 0.215 4.385 4.170 -0.000 0.000 0.404 41 I C 0.530 176.685 176.117 0.063 0.000 1.003 41 I CA 0.543 61.875 61.300 0.053 0.000 1.471 41 I CB 0.920 38.940 38.000 0.034 0.000 2.537 41 I HN 0.224 nan 8.210 nan 0.000 0.786 42 V N -0.919 119.050 119.914 0.092 0.000 3.165 42 V HA 0.044 4.164 4.120 -0.000 0.000 0.231 42 V C 1.489 177.651 176.094 0.113 0.000 1.365 42 V CA 0.575 62.943 62.300 0.114 0.000 1.286 42 V CB 0.042 31.950 31.823 0.142 0.000 1.081 42 V HN 0.360 nan 8.190 nan 0.000 0.477 43 Y N 1.890 122.193 120.300 0.005 0.000 2.639 43 Y HA -0.136 4.414 4.550 -0.000 0.000 0.297 43 Y C 2.130 178.022 175.900 -0.014 0.000 1.151 43 Y CA 1.558 59.645 58.100 -0.022 0.000 1.335 43 Y CB 0.317 38.772 38.460 -0.009 0.000 0.994 43 Y HN 0.424 nan 8.280 nan 0.000 0.548 44 S N -1.830 113.877 115.700 0.011 0.000 2.575 44 S HA 0.307 4.777 4.470 -0.000 0.000 0.230 44 S C 1.597 176.178 174.600 -0.033 0.000 1.062 44 S CA 0.067 58.246 58.200 -0.035 0.000 0.913 44 S CB -0.146 63.079 63.200 0.042 0.000 0.837 44 S HN 0.264 nan 8.310 nan 0.000 0.487 45 A N 1.573 124.393 122.820 -0.001 0.000 2.291 45 A HA 0.493 4.813 4.320 -0.000 0.000 0.220 45 A C 1.555 179.130 177.584 -0.015 0.000 1.262 45 A CA 0.070 52.110 52.037 0.005 0.000 0.867 45 A CB -0.479 18.543 19.000 0.035 0.000 0.888 45 A HN 0.520 nan 8.150 nan 0.000 0.487 46 L N -1.797 119.387 121.223 -0.066 0.000 2.642 46 L HA 0.243 4.583 4.340 -0.000 0.000 0.233 46 L C 0.977 177.779 176.870 -0.113 0.000 1.077 46 L CA 0.936 55.714 54.840 -0.104 0.000 0.879 46 L CB -0.087 41.863 42.059 -0.183 0.000 1.151 46 L HN 0.283 nan 8.230 nan 0.000 0.495 47 E N -0.150 119.981 120.200 -0.114 0.000 2.472 47 E HA 0.028 4.378 4.350 -0.000 0.000 0.196 47 E C 1.579 178.151 176.600 -0.046 0.000 1.033 47 E CA 0.921 57.270 56.400 -0.085 0.000 0.886 47 E CB 0.370 30.009 29.700 -0.101 0.000 0.944 47 E HN 0.519 nan 8.360 nan 0.000 0.492 48 T N -1.931 112.600 114.554 -0.037 0.000 3.107 48 T HA 0.192 4.542 4.350 -0.000 0.000 0.249 48 T C 1.661 176.351 174.700 -0.016 0.000 1.096 48 T CA -0.085 62.003 62.100 -0.019 0.000 1.012 48 T CB -0.120 68.742 68.868 -0.010 0.000 0.977 48 T HN 0.023 nan 8.240 nan 0.000 0.527 49 L N 0.271 121.480 121.223 -0.024 0.000 2.558 49 L HA 0.396 4.736 4.340 -0.000 0.000 0.225 49 L C 2.545 179.404 176.870 -0.019 0.000 1.128 49 L CA 0.273 55.101 54.840 -0.020 0.000 0.868 49 L CB -0.321 41.723 42.059 -0.025 0.000 1.006 49 L HN 0.370 nan 8.230 nan 0.000 0.454 50 A N -0.263 122.544 122.820 -0.020 0.000 2.261 50 A HA -0.093 4.227 4.320 -0.000 0.000 0.208 50 A C 1.839 179.418 177.584 -0.010 0.000 1.223 50 A CA 0.773 52.801 52.037 -0.014 0.000 0.833 50 A CB -0.145 18.847 19.000 -0.014 0.000 0.830 50 A HN 0.435 nan 8.150 nan 0.000 0.483 51 Q N -1.611 118.184 119.800 -0.010 0.000 2.313 51 Q HA 0.183 4.523 4.340 -0.000 0.000 0.263 51 Q C 1.396 177.393 176.000 -0.006 0.000 0.820 51 Q CA 0.361 56.160 55.803 -0.007 0.000 0.974 51 Q CB 0.219 28.954 28.738 -0.005 0.000 1.156 51 Q HN 0.221 nan 8.270 nan 0.000 0.517 52 R N -0.201 120.294 120.500 -0.008 0.000 2.323 52 R HA 0.196 4.536 4.340 -0.000 0.000 0.198 52 R C 0.841 177.135 176.300 -0.010 0.000 0.988 52 R CA 1.047 57.142 56.100 -0.009 0.000 1.041 52 R CB 0.266 30.560 30.300 -0.010 0.000 0.926 52 R HN 0.515 nan 8.270 nan 0.000 0.476 53 S N -5.661 110.033 115.700 -0.010 0.000 4.199 53 S HA 0.202 4.672 4.470 -0.000 0.000 0.180 53 S C 1.308 175.903 174.600 -0.007 0.000 1.034 53 S CA 0.092 58.286 58.200 -0.009 0.000 1.276 53 S CB 0.039 63.231 63.200 -0.012 0.000 1.471 53 S HN 0.230 nan 8.310 nan 0.000 0.439 54 G N 2.667 111.463 108.800 -0.008 0.000 2.184 54 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.206 54 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.206 54 G C 0.010 174.908 174.900 -0.003 0.000 0.995 54 G CA 0.360 45.457 45.100 -0.005 0.000 0.651 54 G HN 1.005 nan 8.290 nan 0.000 0.511 55 K N 0.370 120.768 120.400 -0.004 0.000 2.386 55 K HA 0.662 4.982 4.320 -0.000 0.000 0.249 55 K C 0.401 177.004 176.600 0.006 0.000 1.055 55 K CA 0.065 56.352 56.287 0.000 0.000 0.930 55 K CB 0.299 32.797 32.500 -0.003 0.000 1.230 55 K HN 0.041 nan 8.250 nan 0.000 0.507 56 S N 1.759 117.467 115.700 0.013 0.000 2.519 56 S HA -0.003 4.467 4.470 -0.000 0.000 0.310 56 S C -0.610 174.004 174.600 0.024 0.000 1.201 56 S CA -0.149 58.069 58.200 0.030 0.000 1.179 56 S CB -0.310 62.913 63.200 0.037 0.000 1.104 56 S HN 0.352 nan 8.310 nan 0.000 0.527 57 E N 3.170 123.380 120.200 0.017 0.000 1.936 57 E HA 0.258 4.608 4.350 -0.000 0.000 0.267 57 E C 0.265 176.829 176.600 -0.060 0.000 1.076 57 E CA -0.143 56.241 56.400 -0.026 0.000 0.870 57 E CB 0.923 30.589 29.700 -0.056 0.000 1.093 57 E HN 0.558 nan 8.360 nan 0.000 0.411 58 L N 1.929 123.132 121.223 -0.032 0.000 1.382 58 L HA 0.045 4.385 4.340 -0.000 0.000 0.119 58 L C 0.736 177.628 176.870 0.037 0.000 1.393 58 L CA 0.916 55.717 54.840 -0.066 0.000 1.170 58 L CB 0.121 42.282 42.059 0.170 0.000 2.429 58 L HN 0.076 nan 8.230 nan 0.000 0.470 59 E N 1.514 121.754 120.200 0.067 0.000 2.299 59 E HA 0.343 4.693 4.350 -0.000 0.000 0.193 59 E C 1.665 178.285 176.600 0.033 0.000 0.998 59 E CA 0.868 57.309 56.400 0.067 0.000 0.851 59 E CB -0.365 29.361 29.700 0.044 0.000 0.795 59 E HN 0.507 nan 8.360 nan 0.000 0.492 60 A N 0.261 123.092 122.820 0.019 0.000 2.176 60 A HA 0.040 4.360 4.320 -0.000 0.000 0.214 60 A C 1.088 178.676 177.584 0.006 0.000 1.327 60 A CA 0.369 52.400 52.037 -0.010 0.000 1.015 60 A CB -0.946 18.046 19.000 -0.014 0.000 0.818 60 A HN 0.365 nan 8.150 nan 0.000 0.500 61 F N -0.744 119.122 119.950 -0.140 0.000 2.536 61 F HA 0.209 4.736 4.527 -0.000 0.000 0.278 61 F C 1.637 177.334 175.800 -0.171 0.000 0.945 61 F CA 0.827 58.712 58.000 -0.191 0.000 1.244 61 F CB -0.196 38.657 39.000 -0.244 0.000 1.118 61 F HN 0.253 nan 8.300 nan 0.000 0.725 62 E N 0.379 120.220 120.200 -0.598 0.000 2.273 62 E HA -0.140 4.210 4.350 -0.000 0.000 0.198 62 E C 1.692 177.985 176.600 -0.513 0.000 1.002 62 E CA 1.509 57.462 56.400 -0.744 0.000 0.828 62 E CB 0.010 29.594 29.700 -0.194 0.000 0.747 62 E HN 0.417 nan 8.360 nan 0.000 0.491 63 V N 0.051 119.755 119.914 -0.350 0.000 2.992 63 V HA 0.029 4.149 4.120 -0.000 0.000 0.250 63 V C 2.180 178.128 176.094 -0.242 0.000 1.090 63 V CA 1.052 63.210 62.300 -0.236 0.000 1.101 63 V CB 0.119 31.856 31.823 -0.143 0.000 0.743 63 V HN 0.329 nan 8.190 nan 0.000 0.468 64 A N -0.088 122.560 122.820 -0.287 0.000 2.067 64 A HA 0.006 4.326 4.320 -0.000 0.000 0.219 64 A C 1.434 178.850 177.584 -0.280 0.000 1.158 64 A CA 1.171 53.067 52.037 -0.235 0.000 0.661 64 A CB -0.317 18.564 19.000 -0.199 0.000 0.801 64 A HN 0.453 nan 8.150 nan 0.000 0.452 65 L N -0.278 120.690 121.223 -0.425 0.000 2.956 65 L HA 0.320 4.660 4.340 -0.000 0.000 0.232 65 L C 1.045 177.739 176.870 -0.293 0.000 1.291 65 L CA 0.319 54.928 54.840 -0.384 0.000 1.122 65 L CB 0.274 42.015 42.059 -0.530 0.000 1.461 65 L HN 0.505 nan 8.230 nan 0.000 0.470 66 E N -0.289 119.782 120.200 -0.215 0.000 2.419 66 E HA 0.140 4.490 4.350 -0.000 0.000 0.197 66 E C 0.825 177.351 176.600 -0.124 0.000 0.920 66 E CA 0.033 56.338 56.400 -0.157 0.000 1.085 66 E CB 0.418 30.036 29.700 -0.137 0.000 1.084 66 E HN 0.523 nan 8.360 nan 0.000 0.490 67 N N 0.530 119.161 118.700 -0.116 0.000 2.362 67 N HA 0.017 4.757 4.740 -0.000 0.000 0.204 67 N C 0.221 175.667 175.510 -0.106 0.000 1.166 67 N CA 0.038 53.029 53.050 -0.099 0.000 0.831 67 N CB 1.224 39.664 38.487 -0.079 0.000 1.008 67 N HN 0.002 nan 8.380 nan 0.000 0.472 68 V N -0.055 119.780 119.914 -0.131 0.000 3.398 68 V HA 0.160 4.280 4.120 -0.000 0.000 0.298 68 V C 0.294 176.271 176.094 -0.194 0.000 1.496 68 V CA -0.097 62.112 62.300 -0.151 0.000 1.044 68 V CB 0.200 31.912 31.823 -0.184 0.000 0.880 68 V HN 0.153 nan 8.190 nan 0.000 0.443 69 R N 1.916 122.333 120.500 -0.138 0.000 2.278 69 R HA 0.445 4.785 4.340 -0.000 0.000 0.322 69 R C -2.690 173.622 176.300 0.020 0.000 1.058 69 R CA -1.554 54.489 56.100 -0.095 0.000 0.991 69 R CB 0.737 30.985 30.300 -0.086 0.000 1.140 69 R HN 0.196 nan 8.270 nan 0.000 0.518 70 P HA -0.007 nan 4.420 nan 0.000 0.269 70 P C 0.434 177.892 177.300 0.264 0.000 1.209 70 P CA 0.109 63.433 63.100 0.374 0.000 0.776 70 P CB 1.070 33.085 31.700 0.524 0.000 0.876 71 T N 0.059 114.779 114.554 0.277 0.000 2.975 71 T HA 0.220 4.570 4.350 -0.000 0.000 0.261 71 T C -0.055 174.669 174.700 0.041 0.000 0.984 71 T CA 0.009 62.186 62.100 0.129 0.000 0.911 71 T CB 0.116 69.052 68.868 0.115 0.000 1.127 71 T HN 0.201 nan 8.240 nan 0.000 0.514 72 V N 1.629 121.506 119.914 -0.062 0.000 2.656 72 V HA 0.882 5.002 4.120 -0.000 0.000 0.307 72 V C -0.956 175.050 176.094 -0.147 0.000 1.051 72 V CA -1.186 61.041 62.300 -0.121 0.000 0.893 72 V CB 1.618 33.343 31.823 -0.165 0.000 0.999 72 V HN 0.514 nan 8.190 nan 0.000 0.426 73 E N 2.861 123.018 120.200 -0.072 0.000 2.359 73 E HA 0.766 5.116 4.350 -0.000 0.000 0.266 73 E C -0.862 175.704 176.600 -0.057 0.000 0.920 73 E CA -1.269 55.102 56.400 -0.048 0.000 0.788 73 E CB 2.407 32.108 29.700 0.002 0.000 1.279 73 E HN 0.815 nan 8.360 nan 0.000 0.438 74 V N -0.379 119.501 119.914 -0.056 0.000 2.322 74 V HA 0.377 4.497 4.120 -0.000 0.000 0.258 74 V C -0.136 175.923 176.094 -0.059 0.000 1.074 74 V CA -0.628 61.630 62.300 -0.069 0.000 0.909 74 V CB -0.011 31.765 31.823 -0.078 0.000 1.090 74 V HN 0.679 nan 8.190 nan 0.000 0.486 75 K N 3.897 124.264 120.400 -0.056 0.000 2.296 75 K HA 0.377 4.697 4.320 -0.000 0.000 0.257 75 K C 0.755 177.332 176.600 -0.039 0.000 1.088 75 K CA -0.067 56.198 56.287 -0.036 0.000 0.980 75 K CB 0.815 33.302 32.500 -0.022 0.000 1.430 75 K HN 0.873 nan 8.250 nan 0.000 0.441 76 S N 3.096 118.775 115.700 -0.035 0.000 2.737 76 S HA 0.033 4.503 4.470 -0.000 0.000 0.249 76 S C 0.077 174.697 174.600 0.034 0.000 1.415 76 S CA 0.449 58.636 58.200 -0.020 0.000 0.967 76 S CB 0.494 63.683 63.200 -0.019 0.000 0.937 76 S HN 0.741 nan 8.310 nan 0.000 0.574 77 R N -0.539 120.010 120.500 0.082 0.000 2.829 77 R HA 0.421 4.761 4.340 -0.000 0.000 0.284 77 R C -1.766 174.593 176.300 0.099 0.000 1.006 77 R CA -0.609 55.568 56.100 0.130 0.000 0.844 77 R CB 0.688 31.156 30.300 0.279 0.000 1.309 77 R HN 0.598 nan 8.270 nan 0.000 0.494 78 R N 1.943 122.464 120.500 0.035 0.000 2.607 78 R HA 0.480 4.820 4.340 -0.000 0.000 0.278 78 R C -1.690 174.557 176.300 -0.088 0.000 1.637 78 R CA -0.278 55.810 56.100 -0.020 0.000 1.325 78 R CB 0.582 30.874 30.300 -0.013 0.000 1.211 78 R HN 0.414 nan 8.270 nan 0.000 0.565 79 V N -0.377 119.420 119.914 -0.196 0.000 2.891 79 V HA 0.882 5.002 4.120 -0.000 0.000 0.304 79 V C 0.307 176.232 176.094 -0.282 0.000 1.171 79 V CA 0.148 62.296 62.300 -0.253 0.000 0.943 79 V CB 1.621 33.258 31.823 -0.310 0.000 1.037 79 V HN 0.676 nan 8.190 nan 0.000 0.427 80 G N 2.081 110.781 108.800 -0.167 0.000 2.981 80 G HA2 0.332 4.292 3.960 -0.000 0.000 0.198 80 G HA3 0.332 4.292 3.960 -0.000 0.000 0.198 80 G C 0.914 175.779 174.900 -0.058 0.000 1.806 80 G CA 0.673 45.707 45.100 -0.110 0.000 1.374 80 G HN 2.322 nan 8.290 nan 0.000 0.555 81 G N -0.922 107.849 108.800 -0.048 0.000 4.258 81 G HA2 0.518 4.478 3.960 -0.000 0.000 0.208 81 G HA3 0.518 4.478 3.960 -0.000 0.000 0.208 81 G C 0.813 175.701 174.900 -0.019 0.000 0.777 81 G CA 1.787 46.871 45.100 -0.027 0.000 0.836 81 G HN 1.998 nan 8.290 nan 0.000 0.499 82 S N -0.416 115.272 115.700 -0.019 0.000 4.167 82 S HA 0.642 5.112 4.470 -0.000 0.000 0.168 82 S C 0.655 175.249 174.600 -0.010 0.000 1.032 82 S CA 1.282 59.475 58.200 -0.011 0.000 1.146 82 S CB 0.727 63.926 63.200 -0.001 0.000 1.888 82 S HN 1.162 nan 8.310 nan 0.000 0.844 83 T N -1.570 112.987 114.554 0.005 0.000 2.807 83 T HA 0.753 5.103 4.350 -0.000 0.000 0.277 83 T C -1.494 173.274 174.700 0.113 0.000 1.006 83 T CA -0.756 61.357 62.100 0.022 0.000 1.006 83 T CB 1.449 70.309 68.868 -0.013 0.000 1.274 83 T HN 0.638 nan 8.240 nan 0.000 0.569 84 Y N -0.191 120.043 120.300 -0.110 0.000 2.436 84 Y HA 0.279 4.829 4.550 0.000 0.000 0.327 84 Y C 0.327 176.123 175.900 -0.172 0.000 1.138 84 Y CA -0.987 57.036 58.100 -0.128 0.000 1.042 84 Y CB 2.207 40.638 38.460 -0.048 0.000 1.302 84 Y HN 0.624 nan 8.280 nan 0.000 0.439 85 Q N 2.042 121.613 119.800 -0.382 0.000 2.378 85 Q HA 0.097 4.437 4.340 -0.000 0.000 0.229 85 Q C 0.690 176.520 176.000 -0.284 0.000 0.882 85 Q CA 0.237 55.833 55.803 -0.346 0.000 0.936 85 Q CB 0.622 29.059 28.738 -0.502 0.000 1.092 85 Q HN 0.576 nan 8.270 nan 0.000 0.535 86 V N 4.670 124.339 119.914 -0.408 0.000 5.605 86 V HA -0.168 3.952 4.120 -0.000 0.000 0.135 86 V C -2.122 173.888 176.094 -0.139 0.000 0.768 86 V CA 0.181 62.308 62.300 -0.288 0.000 0.541 86 V CB -1.833 29.785 31.823 -0.342 0.000 0.237 86 V HN 0.161 nan 8.190 nan 0.000 0.328 87 P HA 0.311 nan 4.420 nan 0.000 0.265 87 P C -0.206 177.061 177.300 -0.056 0.000 1.193 87 P CA 0.532 63.591 63.100 -0.069 0.000 0.765 87 P CB 1.784 33.452 31.700 -0.054 0.000 0.823 88 V N 2.650 122.535 119.914 -0.048 0.000 3.159 88 V HA 0.273 4.393 4.120 -0.000 0.000 0.308 88 V C -0.774 175.305 176.094 -0.025 0.000 1.190 88 V CA -1.006 61.275 62.300 -0.032 0.000 1.037 88 V CB 2.384 34.194 31.823 -0.022 0.000 1.060 88 V HN 0.498 nan 8.190 nan 0.000 0.437 89 E N 2.584 122.776 120.200 -0.014 0.000 2.408 89 E HA 0.427 4.777 4.350 -0.000 0.000 0.259 89 E C -0.185 176.423 176.600 0.013 0.000 1.110 89 E CA -0.159 56.240 56.400 -0.002 0.000 0.929 89 E CB 0.744 30.447 29.700 0.004 0.000 0.971 89 E HN 0.897 nan 8.360 nan 0.000 0.438 90 V N -0.906 119.025 119.914 0.028 0.000 2.732 90 V HA 0.630 4.750 4.120 -0.000 0.000 0.310 90 V C -0.260 175.858 176.094 0.039 0.000 1.053 90 V CA -1.153 61.172 62.300 0.041 0.000 0.957 90 V CB 1.534 33.396 31.823 0.065 0.000 1.018 90 V HN 0.633 nan 8.190 nan 0.000 0.452 91 R N 3.138 123.661 120.500 0.038 0.000 2.549 91 R HA 0.506 4.846 4.340 -0.000 0.000 0.267 91 R C -1.948 174.374 176.300 0.037 0.000 1.045 91 R CA -1.544 54.575 56.100 0.033 0.000 1.115 91 R CB 0.373 30.691 30.300 0.029 0.000 1.121 91 R HN 0.490 nan 8.270 nan 0.000 0.543 92 P HA -0.118 nan 4.420 nan 0.000 0.221 92 P C 1.123 178.444 177.300 0.036 0.000 1.150 92 P CA 0.721 63.840 63.100 0.032 0.000 0.800 92 P CB 0.068 31.783 31.700 0.027 0.000 0.787 93 V N -0.883 119.052 119.914 0.035 0.000 3.140 93 V HA -0.164 3.956 4.120 -0.000 0.000 0.269 93 V C 1.941 178.062 176.094 0.045 0.000 1.149 93 V CA 2.151 64.473 62.300 0.037 0.000 1.162 93 V CB -1.565 30.278 31.823 0.032 0.000 0.756 93 V HN 0.203 nan 8.190 nan 0.000 0.523 94 R N -1.183 119.347 120.500 0.050 0.000 2.492 94 R HA 0.364 4.704 4.340 -0.000 0.000 0.219 94 R C 2.076 178.414 176.300 0.064 0.000 0.886 94 R CA -0.179 55.959 56.100 0.064 0.000 1.003 94 R CB -0.563 29.781 30.300 0.073 0.000 1.345 94 R HN 0.222 nan 8.270 nan 0.000 0.631 95 R N 1.471 122.002 120.500 0.052 0.000 2.127 95 R HA -0.099 4.241 4.340 -0.000 0.000 0.228 95 R C 1.171 177.477 176.300 0.009 0.000 1.125 95 R CA 2.366 58.487 56.100 0.035 0.000 0.904 95 R CB -0.643 29.674 30.300 0.028 0.000 0.831 95 R HN 0.257 nan 8.270 nan 0.000 0.431 96 N N 0.348 119.060 118.700 0.020 0.000 2.111 96 N HA -0.256 4.484 4.740 -0.000 0.000 0.197 96 N C 1.540 177.076 175.510 0.044 0.000 1.011 96 N CA 1.972 55.042 53.050 0.033 0.000 0.880 96 N CB -0.545 37.984 38.487 0.070 0.000 1.031 96 N HN 0.361 nan 8.380 nan 0.000 0.444 97 A N 0.810 123.661 122.820 0.051 0.000 1.872 97 A HA 0.017 4.337 4.320 -0.000 0.000 0.214 97 A C 2.275 179.866 177.584 0.011 0.000 1.187 97 A CA 0.660 52.735 52.037 0.064 0.000 0.614 97 A CB -0.765 18.278 19.000 0.072 0.000 0.826 97 A HN 0.206 nan 8.150 nan 0.000 0.442 98 L N -0.608 120.617 121.223 0.003 0.000 1.978 98 L HA -0.372 3.968 4.340 -0.000 0.000 0.235 98 L C 3.114 179.636 176.870 -0.581 0.000 1.094 98 L CA 1.837 56.660 54.840 -0.028 0.000 0.814 98 L CB -0.767 41.345 42.059 0.088 0.000 0.911 98 L HN 0.469 nan 8.230 nan 0.000 0.442 99 A N -0.584 121.774 122.820 -0.770 0.000 1.896 99 A HA -0.355 3.965 4.320 -0.000 0.000 0.220 99 A C 2.200 179.490 177.584 -0.489 0.000 1.206 99 A CA 2.740 54.219 52.037 -0.931 0.000 0.647 99 A CB -0.785 17.903 19.000 -0.520 0.000 0.828 99 A HN 0.535 nan 8.150 nan 0.000 0.455 100 M N -1.270 118.255 119.600 -0.125 0.000 2.152 100 M HA -0.326 4.154 4.480 -0.000 0.000 0.251 100 M C 2.351 178.715 176.300 0.106 0.000 1.080 100 M CA 2.341 57.790 55.300 0.249 0.000 1.079 100 M CB -0.594 32.264 32.600 0.429 0.000 1.317 100 M HN 0.454 nan 8.290 nan 0.000 0.404 101 R N -0.201 120.275 120.500 -0.040 0.000 2.104 101 R HA -0.138 4.202 4.340 -0.000 0.000 0.219 101 R C 2.028 178.412 176.300 0.141 0.000 1.150 101 R CA 1.922 58.057 56.100 0.057 0.000 0.900 101 R CB -0.855 29.570 30.300 0.210 0.000 0.804 101 R HN 0.510 nan 8.270 nan 0.000 0.448 102 W N 1.280 122.609 121.300 0.048 0.000 2.321 102 W HA -0.146 4.514 4.660 -0.000 0.000 0.285 102 W C 1.843 178.393 176.519 0.051 0.000 1.213 102 W CA 0.328 57.696 57.345 0.039 0.000 1.205 102 W CB -1.275 28.206 29.460 0.034 0.000 1.134 102 W HN 0.187 nan 8.180 nan 0.000 0.549 103 I N 0.387 121.010 120.570 0.088 0.000 2.208 103 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 103 I C 2.163 178.353 176.117 0.121 0.000 1.097 103 I CA 1.579 62.928 61.300 0.081 0.000 1.363 103 I CB -0.522 37.511 38.000 0.056 0.000 1.051 103 I HN -0.199 nan 8.210 nan 0.000 0.413 104 V N 0.258 120.239 119.914 0.112 0.000 2.649 104 V HA -0.148 3.972 4.120 -0.000 0.000 0.248 104 V C 2.197 178.331 176.094 0.067 0.000 1.054 104 V CA 1.219 63.560 62.300 0.068 0.000 1.073 104 V CB -0.570 31.232 31.823 -0.036 0.000 0.699 104 V HN 0.398 nan 8.190 nan 0.000 0.463 105 E N 1.228 121.489 120.200 0.101 0.000 2.012 105 E HA -0.231 4.119 4.350 -0.000 0.000 0.197 105 E C 2.376 179.029 176.600 0.089 0.000 1.007 105 E CA 1.524 57.985 56.400 0.102 0.000 0.816 105 E CB -0.383 29.409 29.700 0.154 0.000 0.762 105 E HN 0.552 nan 8.360 nan 0.000 0.451 106 A N 1.383 124.272 122.820 0.115 0.000 2.024 106 A HA -0.088 4.232 4.320 -0.000 0.000 0.220 106 A C 2.293 179.917 177.584 0.066 0.000 1.164 106 A CA 1.564 53.654 52.037 0.088 0.000 0.643 106 A CB -0.485 18.577 19.000 0.104 0.000 0.806 106 A HN 0.286 nan 8.150 nan 0.000 0.451 107 A N -1.026 121.836 122.820 0.069 0.000 2.209 107 A HA 0.036 4.356 4.320 -0.000 0.000 0.212 107 A C 2.110 179.720 177.584 0.042 0.000 1.158 107 A CA 0.998 53.068 52.037 0.056 0.000 0.742 107 A CB -0.317 18.723 19.000 0.066 0.000 0.790 107 A HN 0.556 nan 8.150 nan 0.000 0.472 108 R N -0.235 120.288 120.500 0.039 0.000 2.055 108 R HA 0.053 4.393 4.340 -0.000 0.000 0.221 108 R C 0.535 176.850 176.300 0.025 0.000 1.154 108 R CA 0.761 56.878 56.100 0.028 0.000 0.975 108 R CB -0.081 30.233 30.300 0.024 0.000 0.869 108 R HN 0.093 nan 8.270 nan 0.000 0.437 109 K N 1.574 121.991 120.400 0.027 0.000 3.025 109 K HA 0.063 4.383 4.320 -0.000 0.000 0.260 109 K C 0.937 177.550 176.600 0.022 0.000 1.023 109 K CA 0.214 56.514 56.287 0.022 0.000 1.194 109 K CB 0.145 32.658 32.500 0.021 0.000 1.094 109 K HN 0.104 nan 8.250 nan 0.000 0.460 110 R N -0.289 120.224 120.500 0.023 0.000 1.967 110 R HA 0.098 4.438 4.340 -0.000 0.000 0.184 110 R C 1.111 177.421 176.300 0.016 0.000 1.350 110 R CA 1.195 57.307 56.100 0.020 0.000 1.232 110 R CB -0.417 29.897 30.300 0.022 0.000 0.813 110 R HN 0.366 nan 8.270 nan 0.000 0.512 111 G N 1.559 110.368 108.800 0.015 0.000 2.925 111 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.224 111 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.224 111 G C -0.962 173.945 174.900 0.011 0.000 1.015 111 G CA -0.299 44.808 45.100 0.012 0.000 1.026 111 G HN 0.258 nan 8.290 nan 0.000 0.608 112 D N 0.022 120.430 120.400 0.013 0.000 2.356 112 D HA 0.303 4.943 4.640 -0.000 0.000 0.258 112 D C 1.576 177.882 176.300 0.011 0.000 1.279 112 D CA -0.264 53.743 54.000 0.012 0.000 1.016 112 D CB 0.785 41.593 40.800 0.014 0.000 1.107 112 D HN 0.084 nan 8.370 nan 0.000 0.544 113 K N -0.738 119.668 120.400 0.010 0.000 2.148 113 K HA -0.061 4.259 4.320 -0.000 0.000 0.204 113 K C 0.587 177.193 176.600 0.010 0.000 1.050 113 K CA 1.049 57.342 56.287 0.009 0.000 0.942 113 K CB 0.158 32.663 32.500 0.008 0.000 0.724 113 K HN 0.470 nan 8.250 nan 0.000 0.446 114 S N -1.916 113.791 115.700 0.011 0.000 3.939 114 S HA 0.269 4.739 4.470 -0.000 0.000 0.302 114 S C 0.494 175.102 174.600 0.014 0.000 1.108 114 S CA -0.733 57.474 58.200 0.012 0.000 1.225 114 S CB 0.526 63.733 63.200 0.012 0.000 1.467 114 S HN 0.065 nan 8.310 nan 0.000 0.735 115 M N 0.059 119.669 119.600 0.015 0.000 2.211 115 M HA 0.608 5.088 4.480 -0.000 0.000 0.338 115 M C 1.227 177.541 176.300 0.023 0.000 0.893 115 M CA 0.664 55.975 55.300 0.018 0.000 1.096 115 M CB 0.362 32.971 32.600 0.015 0.000 1.923 115 M HN 0.772 nan 8.290 nan 0.000 0.656 116 A N 0.110 122.943 122.820 0.021 0.000 2.168 116 A HA 0.110 4.430 4.320 -0.000 0.000 0.215 116 A C 1.690 179.287 177.584 0.022 0.000 1.152 116 A CA 0.965 53.016 52.037 0.024 0.000 0.716 116 A CB -0.329 18.684 19.000 0.021 0.000 0.794 116 A HN 0.480 nan 8.150 nan 0.000 0.465 117 L N -1.958 119.277 121.223 0.020 0.000 2.653 117 L HA 0.274 4.614 4.340 -0.000 0.000 0.230 117 L C 1.632 178.515 176.870 0.021 0.000 1.055 117 L CA 0.611 55.461 54.840 0.018 0.000 0.880 117 L CB -0.467 41.601 42.059 0.014 0.000 1.195 117 L HN 0.307 nan 8.230 nan 0.000 0.492 118 R N 0.025 120.538 120.500 0.022 0.000 2.386 118 R HA -0.003 4.337 4.340 -0.000 0.000 0.216 118 R C 1.064 177.383 176.300 0.033 0.000 1.119 118 R CA 0.273 56.388 56.100 0.025 0.000 1.158 118 R CB 0.311 30.624 30.300 0.022 0.000 1.057 118 R HN 0.248 nan 8.270 nan 0.000 0.489 119 L N -2.582 118.664 121.223 0.037 0.000 2.877 119 L HA 0.227 4.567 4.340 -0.000 0.000 0.275 119 L C 1.344 178.244 176.870 0.051 0.000 1.027 119 L CA 0.742 55.615 54.840 0.054 0.000 1.135 119 L CB -0.530 41.567 42.059 0.065 0.000 2.080 119 L HN 0.047 nan 8.230 nan 0.000 0.560 120 A N 0.155 122.996 122.820 0.036 0.000 2.216 120 A HA -0.107 4.213 4.320 -0.000 0.000 0.214 120 A C 1.597 179.192 177.584 0.018 0.000 1.160 120 A CA 1.568 53.619 52.037 0.024 0.000 0.725 120 A CB -0.659 18.350 19.000 0.014 0.000 0.784 120 A HN 0.672 nan 8.150 nan 0.000 0.472 121 N N -1.249 117.464 118.700 0.021 0.000 2.349 121 N HA -0.062 4.678 4.740 -0.000 0.000 0.180 121 N C 1.378 176.898 175.510 0.017 0.000 1.024 121 N CA 0.800 53.860 53.050 0.016 0.000 0.869 121 N CB 0.008 38.505 38.487 0.016 0.000 1.022 121 N HN 0.400 nan 8.380 nan 0.000 0.433 122 E N 0.727 120.944 120.200 0.027 0.000 2.494 122 E HA 0.068 4.418 4.350 -0.000 0.000 0.193 122 E C 0.158 176.775 176.600 0.028 0.000 1.074 122 E CA 0.216 56.633 56.400 0.030 0.000 0.867 122 E CB 0.144 29.870 29.700 0.042 0.000 0.924 122 E HN 0.135 nan 8.360 nan 0.000 0.502 123 L N 0.124 121.361 121.223 0.024 0.000 3.017 123 L HA 0.338 4.678 4.340 -0.000 0.000 0.255 123 L C 0.423 177.284 176.870 -0.015 0.000 1.247 123 L CA 0.296 55.141 54.840 0.008 0.000 1.038 123 L CB -0.142 41.936 42.059 0.032 0.000 1.380 123 L HN 0.087 nan 8.230 nan 0.000 0.548 124 S N -1.580 114.112 115.700 -0.013 0.000 3.448 124 S HA 0.052 4.522 4.470 -0.000 0.000 0.254 124 S C 1.114 175.702 174.600 -0.020 0.000 1.102 124 S CA -0.253 57.934 58.200 -0.021 0.000 0.797 124 S CB 0.659 63.851 63.200 -0.014 0.000 0.891 124 S HN 0.195 nan 8.310 nan 0.000 0.474 125 D N 3.231 123.625 120.400 -0.010 0.000 2.133 125 D HA -0.023 4.617 4.640 -0.000 0.000 0.195 125 D C 1.983 178.276 176.300 -0.012 0.000 0.997 125 D CA 1.510 55.506 54.000 -0.007 0.000 0.840 125 D CB -0.438 40.364 40.800 0.003 0.000 0.947 125 D HN 0.427 nan 8.370 nan 0.000 0.452 126 A N 0.668 123.480 122.820 -0.013 0.000 1.978 126 A HA -0.040 4.280 4.320 -0.000 0.000 0.220 126 A C 2.172 179.728 177.584 -0.046 0.000 1.170 126 A CA 1.944 53.967 52.037 -0.023 0.000 0.636 126 A CB -0.548 18.437 19.000 -0.024 0.000 0.810 126 A HN 0.241 nan 8.150 nan 0.000 0.448 127 A N -1.394 121.394 122.820 -0.052 0.000 2.238 127 A HA 0.127 4.447 4.320 -0.000 0.000 0.208 127 A C 1.619 179.174 177.584 -0.049 0.000 1.177 127 A CA 1.176 53.174 52.037 -0.065 0.000 0.804 127 A CB -0.204 18.753 19.000 -0.072 0.000 0.823 127 A HN 0.602 nan 8.150 nan 0.000 0.482 128 E N -1.018 119.161 120.200 -0.035 0.000 2.601 128 E HA 0.049 4.399 4.350 -0.000 0.000 0.219 128 E C -0.384 176.204 176.600 -0.021 0.000 0.964 128 E CA 0.072 56.456 56.400 -0.026 0.000 1.050 128 E CB 0.221 29.910 29.700 -0.020 0.000 1.068 128 E HN 0.394 nan 8.360 nan 0.000 0.496 129 N N 0.869 119.556 118.700 -0.021 0.000 2.967 129 N HA -0.170 4.570 4.740 -0.000 0.000 0.241 129 N C -0.129 175.378 175.510 -0.005 0.000 0.983 129 N CA 1.157 54.198 53.050 -0.015 0.000 0.918 129 N CB -1.171 37.305 38.487 -0.018 0.000 1.109 129 N HN 0.281 nan 8.380 nan 0.000 0.567 130 K N 0.828 121.227 120.400 -0.003 0.000 2.761 130 K HA 0.519 4.839 4.320 -0.000 0.000 0.286 130 K C 1.045 177.652 176.600 0.011 0.000 1.019 130 K CA 0.483 56.773 56.287 0.004 0.000 1.070 130 K CB -0.011 32.492 32.500 0.004 0.000 1.387 130 K HN 0.169 nan 8.250 nan 0.000 0.509 131 G N -0.344 108.466 108.800 0.017 0.000 2.953 131 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.421 131 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.421 131 G C 0.397 175.319 174.900 0.037 0.000 1.531 131 G CA 0.109 45.225 45.100 0.027 0.000 0.971 131 G HN 0.606 nan 8.290 nan 0.000 0.558 132 T N 0.778 115.363 114.554 0.052 0.000 3.160 132 T HA 0.308 4.658 4.350 -0.000 0.000 0.257 132 T C 2.591 177.352 174.700 0.102 0.000 1.147 132 T CA 1.542 63.683 62.100 0.069 0.000 1.064 132 T CB -0.166 68.746 68.868 0.073 0.000 0.949 132 T HN 1.511 nan 8.240 nan 0.000 0.526 133 A N 1.437 124.308 122.820 0.084 0.000 1.852 133 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 133 A C 2.477 180.115 177.584 0.090 0.000 1.215 133 A CA 1.985 54.072 52.037 0.084 0.000 0.641 133 A CB -1.137 17.880 19.000 0.028 0.000 0.838 133 A HN 0.404 nan 8.150 nan 0.000 0.450 134 V N -0.765 119.175 119.914 0.044 0.000 3.354 134 V HA 0.020 4.140 4.120 -0.000 0.000 0.258 134 V C 2.168 178.284 176.094 0.037 0.000 1.159 134 V CA 1.657 63.972 62.300 0.025 0.000 1.125 134 V CB -0.350 31.464 31.823 -0.015 0.000 0.774 134 V HN 0.532 nan 8.190 nan 0.000 0.464 135 K N 0.627 121.054 120.400 0.045 0.000 2.097 135 K HA -0.161 4.159 4.320 -0.000 0.000 0.205 135 K C 2.044 178.678 176.600 0.056 0.000 1.050 135 K CA 1.503 57.814 56.287 0.040 0.000 0.938 135 K CB -0.119 32.400 32.500 0.033 0.000 0.718 135 K HN 0.475 nan 8.250 nan 0.000 0.442 136 K N 0.379 120.834 120.400 0.092 0.000 1.991 136 K HA -0.177 4.143 4.320 -0.000 0.000 0.212 136 K C 2.307 178.988 176.600 0.135 0.000 1.049 136 K CA 1.457 57.809 56.287 0.108 0.000 0.932 136 K CB -0.282 32.338 32.500 0.200 0.000 0.717 136 K HN 0.107 nan 8.250 nan 0.000 0.441 137 R N 1.161 121.772 120.500 0.185 0.000 2.134 137 R HA -0.208 4.132 4.340 -0.000 0.000 0.248 137 R C 1.480 177.800 176.300 0.033 0.000 1.143 137 R CA 1.890 58.062 56.100 0.120 0.000 0.957 137 R CB -0.028 30.271 30.300 -0.002 0.000 0.867 137 R HN 0.227 nan 8.270 nan 0.000 0.441 138 E N -0.227 119.984 120.200 0.019 0.000 2.474 138 E HA -0.047 4.303 4.350 -0.000 0.000 0.194 138 E C 0.777 177.412 176.600 0.059 0.000 1.041 138 E CA 0.297 56.714 56.400 0.029 0.000 0.874 138 E CB 0.202 29.905 29.700 0.005 0.000 0.914 138 E HN 0.360 nan 8.360 nan 0.000 0.498 139 D N 0.041 120.473 120.400 0.055 0.000 2.363 139 D HA -0.033 4.607 4.640 -0.000 0.000 0.220 139 D C 1.556 177.883 176.300 0.044 0.000 0.994 139 D CA 0.272 54.294 54.000 0.038 0.000 0.890 139 D CB 0.603 41.413 40.800 0.017 0.000 0.906 139 D HN -0.019 nan 8.370 nan 0.000 0.530 140 V N -0.739 119.231 119.914 0.093 0.000 2.735 140 V HA -0.060 4.060 4.120 -0.000 0.000 0.234 140 V C 1.596 177.781 176.094 0.151 0.000 1.121 140 V CA 0.456 62.821 62.300 0.109 0.000 1.160 140 V CB -0.218 31.698 31.823 0.155 0.000 0.908 140 V HN 0.058 nan 8.190 nan 0.000 0.495 141 H N 0.394 119.482 119.070 0.030 0.000 2.492 141 H HA -0.108 4.448 4.556 0.000 0.000 0.296 141 H C 2.257 177.598 175.328 0.022 0.000 1.095 141 H CA 1.597 57.663 56.048 0.029 0.000 1.281 141 H CB -0.213 29.570 29.762 0.035 0.000 1.374 141 H HN 0.163 nan 8.280 nan 0.000 0.545 142 R N -0.423 120.157 120.500 0.134 0.000 2.120 142 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 142 R C 1.466 177.797 176.300 0.052 0.000 1.123 142 R CA 1.543 57.689 56.100 0.076 0.000 0.975 142 R CB 0.012 30.346 30.300 0.056 0.000 0.866 142 R HN 0.273 nan 8.270 nan 0.000 0.446 143 M N -0.469 119.156 119.600 0.041 0.000 2.429 143 M HA 0.148 4.628 4.480 -0.000 0.000 0.265 143 M C 0.543 176.848 176.300 0.008 0.000 1.120 143 M CA 0.703 56.017 55.300 0.023 0.000 1.173 143 M CB 0.419 33.022 32.600 0.004 0.000 1.343 143 M HN 0.018 nan 8.290 nan 0.000 0.464 144 A N -0.001 122.804 122.820 -0.025 0.000 2.328 144 A HA 0.439 4.759 4.320 -0.000 0.000 0.284 144 A C 0.694 178.220 177.584 -0.097 0.000 1.160 144 A CA -0.081 51.907 52.037 -0.083 0.000 0.818 144 A CB 0.239 19.142 19.000 -0.162 0.000 1.087 144 A HN 0.538 nan 8.150 nan 0.000 0.504 145 E N 0.208 120.368 120.200 -0.066 0.000 4.005 145 E HA -0.292 4.058 4.350 -0.000 0.000 0.349 145 E C 0.913 177.506 176.600 -0.011 0.000 0.635 145 E CA 2.057 58.428 56.400 -0.048 0.000 1.238 145 E CB -1.514 28.137 29.700 -0.082 0.000 1.698 145 E HN 1.142 nan 8.360 nan 0.000 0.418 146 A N -0.355 122.469 122.820 0.006 0.000 2.308 146 A HA 0.238 4.558 4.320 -0.000 0.000 0.217 146 A C 0.607 178.213 177.584 0.037 0.000 1.216 146 A CA 0.194 52.243 52.037 0.021 0.000 0.864 146 A CB 0.319 19.338 19.000 0.033 0.000 0.902 146 A HN 0.163 nan 8.150 nan 0.000 0.499 147 N N 0.145 118.880 118.700 0.057 0.000 2.757 147 N HA 0.160 4.900 4.740 -0.000 0.000 0.296 147 N C -0.091 175.495 175.510 0.126 0.000 1.874 147 N CA -0.034 53.102 53.050 0.143 0.000 0.885 147 N CB 0.880 39.523 38.487 0.259 0.000 1.242 147 N HN 0.405 nan 8.380 nan 0.000 0.488 148 K N 0.137 120.546 120.400 0.015 0.000 2.397 148 K HA 0.284 4.604 4.320 -0.000 0.000 0.202 148 K C 1.234 177.780 176.600 -0.090 0.000 1.022 148 K CA -0.092 56.186 56.287 -0.014 0.000 1.141 148 K CB 0.343 32.828 32.500 -0.024 0.000 0.857 148 K HN 0.230 nan 8.250 nan 0.000 0.514 149 A N 0.418 123.100 122.820 -0.230 0.000 1.898 149 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 149 A C 1.364 178.698 177.584 -0.416 0.000 1.181 149 A CA 1.086 52.876 52.037 -0.413 0.000 0.620 149 A CB -0.361 18.239 19.000 -0.666 0.000 0.819 149 A HN 0.364 nan 8.150 nan 0.000 0.442 150 F N -0.551 119.348 119.950 -0.084 0.000 2.530 150 F HA 0.377 4.904 4.527 -0.000 0.000 0.292 150 F C 2.550 178.192 175.800 -0.263 0.000 1.109 150 F CA 0.022 57.923 58.000 -0.166 0.000 1.450 150 F CB -0.875 37.970 39.000 -0.258 0.000 1.114 150 F HN 0.191 nan 8.300 nan 0.000 0.560 151 A N -0.001 122.842 122.820 0.040 0.000 1.845 151 A HA 0.221 4.541 4.320 -0.000 0.000 0.215 151 A C 1.160 178.721 177.584 -0.038 0.000 1.195 151 A CA 2.483 54.493 52.037 -0.044 0.000 0.616 151 A CB -1.383 17.608 19.000 -0.015 0.000 0.832 151 A HN 0.656 nan 8.150 nan 0.000 0.443 152 H N 0.000 119.058 119.070 -0.021 0.000 2.539 152 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 152 H CA 0.000 nan 56.048 nan 0.000 1.023 152 H CB 0.000 nan 29.762 nan 0.000 1.292 152 H HN 0.000 nan 8.280 nan 0.000 0.496