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 2wwl_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 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 0.000 176.302 176.300 0.003 0.000 0.893 2 R CA 0.000 56.102 56.100 0.003 0.000 0.921 2 R CB 0.000 30.302 30.300 0.004 0.000 0.687 3 R N 2.764 123.265 120.500 0.003 0.000 2.543 3 R HA 0.399 4.739 4.340 0.000 0.000 0.277 3 R C 0.416 176.717 176.300 0.002 0.000 1.074 3 R CA -0.099 56.002 56.100 0.002 0.000 1.076 3 R CB 0.173 30.474 30.300 0.002 0.000 0.993 3 R HN 0.700 nan 8.270 nan 0.000 0.459 4 R N -1.573 118.928 120.500 0.002 0.000 3.840 4 R HA -0.264 4.076 4.340 0.000 0.000 0.475 4 R C -0.076 176.226 176.300 0.003 0.000 0.241 4 R CA 1.578 57.680 56.100 0.002 0.000 1.492 4 R CB -1.388 28.913 30.300 0.003 0.000 1.021 4 R HN 0.571 nan 8.270 nan 0.000 0.556 5 V N -1.421 118.495 119.914 0.003 0.000 3.160 5 V HA 0.691 4.811 4.120 0.000 0.000 0.310 5 V C 0.468 176.564 176.094 0.004 0.000 1.181 5 V CA -0.820 61.482 62.300 0.004 0.000 1.047 5 V CB 1.541 33.366 31.823 0.003 0.000 1.068 5 V HN 0.748 nan 8.190 nan 0.000 0.441 6 I N 0.336 120.909 120.570 0.004 0.000 2.836 6 I HA 0.718 4.888 4.170 0.000 0.000 0.285 6 I C 0.712 176.832 176.117 0.005 0.000 1.174 6 I CA 0.356 61.659 61.300 0.005 0.000 1.405 6 I CB 0.355 38.358 38.000 0.005 0.000 1.385 6 I HN 0.886 nan 8.210 nan 0.000 0.594 7 G N 3.115 111.918 108.800 0.005 0.000 2.531 7 G HA2 0.353 4.313 3.960 0.000 0.000 0.313 7 G HA3 0.353 4.313 3.960 0.000 0.000 0.313 7 G C -0.996 173.908 174.900 0.006 0.000 1.238 7 G CA -0.554 44.549 45.100 0.005 0.000 0.994 7 G HN 0.707 nan 8.290 nan 0.000 0.493 8 Q N -0.499 119.305 119.800 0.006 0.000 2.215 8 Q HA 0.459 4.799 4.340 0.000 0.000 0.256 8 Q C -0.743 175.261 176.000 0.008 0.000 0.972 8 Q CA -0.622 55.186 55.803 0.008 0.000 0.889 8 Q CB 1.917 30.660 28.738 0.008 0.000 1.281 8 Q HN 0.625 nan 8.270 nan 0.000 0.456 9 R N 2.019 122.524 120.500 0.009 0.000 2.538 9 R HA 0.285 4.625 4.340 0.000 0.000 0.292 9 R C -0.679 175.628 176.300 0.011 0.000 1.008 9 R CA -0.519 55.586 56.100 0.009 0.000 0.896 9 R CB 1.000 31.305 30.300 0.008 0.000 1.187 9 R HN 0.577 nan 8.270 nan 0.000 0.440 10 K N 4.774 125.181 120.400 0.011 0.000 2.382 10 K HA 0.266 4.586 4.320 0.000 0.000 0.275 10 K C -0.290 176.318 176.600 0.014 0.000 1.009 10 K CA -0.362 55.933 56.287 0.013 0.000 0.970 10 K CB 0.688 33.195 32.500 0.011 0.000 0.934 10 K HN 0.244 nan 8.250 nan 0.000 0.479 11 I N 2.549 123.130 120.570 0.018 0.000 2.802 11 I HA 0.256 4.426 4.170 0.000 0.000 0.298 11 I C -0.571 175.561 176.117 0.025 0.000 1.176 11 I CA -1.089 60.224 61.300 0.021 0.000 1.025 11 I CB 1.788 39.802 38.000 0.024 0.000 1.243 11 I HN 0.578 nan 8.210 nan 0.000 0.424 12 L N 6.239 127.477 121.223 0.025 0.000 2.307 12 L HA 0.496 4.836 4.340 0.000 0.000 0.282 12 L C -1.896 174.998 176.870 0.040 0.000 1.051 12 L CA -1.349 53.508 54.840 0.029 0.000 0.804 12 L CB 1.084 43.158 42.059 0.025 0.000 1.197 12 L HN 0.312 nan 8.230 nan 0.000 0.431 13 P HA 0.069 nan 4.420 nan 0.000 0.279 13 P C -0.428 176.917 177.300 0.075 0.000 1.282 13 P CA -0.660 62.477 63.100 0.063 0.000 0.788 13 P CB 0.914 32.650 31.700 0.061 0.000 1.139 14 D N 0.469 120.933 120.400 0.107 0.000 2.488 14 D HA -0.030 4.610 4.640 0.000 0.000 0.238 14 D C -1.147 175.222 176.300 0.114 0.000 1.138 14 D CA -0.895 53.196 54.000 0.153 0.000 0.873 14 D CB 0.842 41.794 40.800 0.252 0.000 1.183 14 D HN 0.193 nan 8.370 nan 0.000 0.458 15 P HA -0.018 nan 4.420 nan 0.000 0.222 15 P C 0.783 178.036 177.300 -0.078 0.000 1.157 15 P CA 0.753 63.863 63.100 0.016 0.000 0.816 15 P CB 0.452 32.166 31.700 0.023 0.000 0.813 16 K N -1.764 118.542 120.400 -0.156 0.000 2.365 16 K HA 0.117 4.437 4.320 0.000 0.000 0.197 16 K C 0.995 177.055 176.600 -0.899 0.000 1.042 16 K CA 0.985 56.915 56.287 -0.595 0.000 0.987 16 K CB 0.030 31.987 32.500 -0.905 0.000 0.779 16 K HN 0.204 nan 8.250 nan 0.000 0.484 17 F N -0.945 119.000 119.950 -0.009 0.000 2.764 17 F HA 0.213 4.740 4.527 0.000 0.000 0.342 17 F C 0.410 176.221 175.800 0.018 0.000 0.873 17 F CA -0.058 57.940 58.000 -0.003 0.000 1.086 17 F CB 0.978 39.981 39.000 0.005 0.000 0.937 17 F HN -0.051 nan 8.300 nan 0.000 0.623 18 G N 1.795 110.718 108.800 0.205 0.000 3.429 18 G HA2 0.136 4.096 3.960 0.000 0.000 0.605 18 G HA3 0.136 4.096 3.960 0.000 0.000 0.605 18 G C -0.478 174.496 174.900 0.123 0.000 0.973 18 G CA -0.034 45.141 45.100 0.126 0.000 0.774 18 G HN 0.315 nan 8.290 nan 0.000 0.422 19 S N 1.215 116.983 115.700 0.113 0.000 2.561 19 S HA 0.346 4.816 4.470 0.000 0.000 0.292 19 S C 0.635 175.293 174.600 0.097 0.000 1.107 19 S CA -0.110 58.152 58.200 0.104 0.000 0.969 19 S CB 1.506 64.776 63.200 0.116 0.000 1.150 19 S HN 0.757 nan 8.310 nan 0.000 0.451 20 E N 2.446 122.695 120.200 0.082 0.000 2.160 20 E HA -0.069 4.281 4.350 0.000 0.000 0.195 20 E C 1.519 178.178 176.600 0.098 0.000 0.991 20 E CA 1.459 57.906 56.400 0.077 0.000 0.810 20 E CB -0.092 29.644 29.700 0.060 0.000 0.742 20 E HN 0.737 nan 8.360 nan 0.000 0.466 21 L N -0.593 120.702 121.223 0.119 0.000 2.044 21 L HA -0.116 4.224 4.340 0.000 0.000 0.205 21 L C 2.330 179.347 176.870 0.244 0.000 1.075 21 L CA 0.581 55.522 54.840 0.170 0.000 0.747 21 L CB -0.533 41.624 42.059 0.163 0.000 0.903 21 L HN 0.192 nan 8.230 nan 0.000 0.435 22 L N 0.370 121.698 121.223 0.176 0.000 2.137 22 L HA -0.231 4.109 4.340 0.000 0.000 0.213 22 L C 2.430 179.346 176.870 0.076 0.000 1.085 22 L CA 2.052 56.899 54.840 0.013 0.000 0.760 22 L CB -0.624 41.416 42.059 -0.032 0.000 0.893 22 L HN 0.213 nan 8.230 nan 0.000 0.434 23 A N -1.400 121.481 122.820 0.101 0.000 1.943 23 A HA -0.118 4.202 4.320 0.000 0.000 0.213 23 A C 2.307 179.944 177.584 0.088 0.000 1.181 23 A CA 0.917 53.001 52.037 0.078 0.000 0.653 23 A CB -0.439 18.601 19.000 0.067 0.000 0.833 23 A HN 0.388 nan 8.150 nan 0.000 0.451 24 K N -1.539 118.934 120.400 0.122 0.000 2.520 24 K HA -0.111 4.209 4.320 0.000 0.000 0.197 24 K C 1.080 177.796 176.600 0.193 0.000 1.043 24 K CA 0.960 57.325 56.287 0.130 0.000 0.944 24 K CB -0.257 32.319 32.500 0.125 0.000 0.770 24 K HN 0.406 nan 8.250 nan 0.000 0.480 25 F N -0.305 119.658 119.950 0.021 0.000 2.754 25 F HA 0.043 4.570 4.527 -0.000 0.000 0.297 25 F C 1.292 177.063 175.800 -0.047 0.000 1.122 25 F CA 0.131 58.135 58.000 0.006 0.000 1.400 25 F CB 0.409 39.338 39.000 -0.119 0.000 1.117 25 F HN -0.213 nan 8.300 nan 0.000 0.587 26 V N -0.104 119.762 119.914 -0.080 0.000 2.535 26 V HA -0.188 3.932 4.120 0.000 0.000 0.246 26 V C 1.783 177.795 176.094 -0.138 0.000 1.045 26 V CA 1.800 64.008 62.300 -0.153 0.000 1.058 26 V CB -0.819 30.953 31.823 -0.084 0.000 0.689 26 V HN 0.237 nan 8.190 nan 0.000 0.461 27 N N 0.521 119.180 118.700 -0.068 0.000 2.149 27 N HA -0.144 4.596 4.740 0.000 0.000 0.188 27 N C 1.721 177.189 175.510 -0.071 0.000 1.019 27 N CA 1.318 54.339 53.050 -0.048 0.000 0.857 27 N CB -0.108 38.376 38.487 -0.005 0.000 0.997 27 N HN 0.297 nan 8.380 nan 0.000 0.426 28 I N 0.197 120.706 120.570 -0.100 0.000 2.439 28 I HA -0.083 4.087 4.170 0.000 0.000 0.251 28 I C 1.359 177.366 176.117 -0.183 0.000 1.139 28 I CA 0.785 62.019 61.300 -0.109 0.000 1.438 28 I CB -0.501 37.462 38.000 -0.062 0.000 1.085 28 I HN 0.224 nan 8.210 nan 0.000 0.427 29 L N 0.266 121.315 121.223 -0.290 0.000 2.653 29 L HA 0.223 4.563 4.340 0.000 0.000 0.232 29 L C 0.591 177.362 176.870 -0.166 0.000 1.169 29 L CA 0.391 55.066 54.840 -0.274 0.000 0.951 29 L CB -0.503 41.313 42.059 -0.406 0.000 1.181 29 L HN 0.007 nan 8.230 nan 0.000 0.460 30 M N 1.026 120.554 119.600 -0.120 0.000 2.084 30 M HA 0.452 4.932 4.480 0.000 0.000 0.351 30 M C -0.986 175.278 176.300 -0.061 0.000 1.240 30 M CA -0.472 54.779 55.300 -0.081 0.000 1.083 30 M CB 0.651 33.215 32.600 -0.061 0.000 1.593 30 M HN 0.027 nan 8.290 nan 0.000 0.463 31 V N 1.231 121.113 119.914 -0.054 0.000 3.007 31 V HA 0.616 4.736 4.120 0.000 0.000 0.311 31 V C -0.223 175.852 176.094 -0.032 0.000 1.120 31 V CA -0.762 61.515 62.300 -0.037 0.000 0.980 31 V CB 1.991 33.794 31.823 -0.032 0.000 1.033 31 V HN 0.944 nan 8.190 nan 0.000 0.429 32 D N 1.698 122.084 120.400 -0.023 0.000 2.946 32 D HA -0.218 4.422 4.640 0.000 0.000 0.202 32 D C 1.337 177.626 176.300 -0.019 0.000 1.068 32 D CA 2.505 56.494 54.000 -0.019 0.000 1.011 32 D CB -1.328 39.461 40.800 -0.019 0.000 1.105 32 D HN 2.206 nan 8.370 nan 0.000 0.425 33 G N -0.057 108.729 108.800 -0.023 0.000 2.179 33 G HA2 -0.340 3.620 3.960 0.000 0.000 0.260 33 G HA3 -0.340 3.620 3.960 0.000 0.000 0.260 33 G C 0.137 175.023 174.900 -0.025 0.000 0.977 33 G CA 0.627 45.714 45.100 -0.022 0.000 0.641 33 G HN 0.302 nan 8.290 nan 0.000 0.533 34 K N 0.601 120.984 120.400 -0.029 0.000 2.250 34 K HA 0.294 4.614 4.320 0.000 0.000 0.285 34 K C 1.096 177.672 176.600 -0.039 0.000 1.097 34 K CA -0.207 56.063 56.287 -0.029 0.000 0.913 34 K CB 1.443 33.926 32.500 -0.028 0.000 1.179 34 K HN 0.417 nan 8.250 nan 0.000 0.462 35 K N 1.537 121.916 120.400 -0.035 0.000 2.243 35 K HA -0.103 4.217 4.320 0.000 0.000 0.201 35 K C 1.654 178.231 176.600 -0.039 0.000 1.051 35 K CA 1.005 57.268 56.287 -0.040 0.000 0.970 35 K CB 0.347 32.831 32.500 -0.027 0.000 0.755 35 K HN 0.500 nan 8.250 nan 0.000 0.465 36 S N 0.352 116.036 115.700 -0.027 0.000 2.361 36 S HA -0.204 4.266 4.470 0.000 0.000 0.214 36 S C 2.161 176.744 174.600 -0.028 0.000 1.034 36 S CA 1.912 60.101 58.200 -0.018 0.000 1.025 36 S CB -1.543 61.651 63.200 -0.010 0.000 0.996 36 S HN 0.483 nan 8.310 nan 0.000 0.422 37 T N 0.634 115.170 114.554 -0.030 0.000 2.897 37 T HA 0.057 4.407 4.350 0.000 0.000 0.271 37 T C 1.832 176.497 174.700 -0.058 0.000 1.084 37 T CA 1.261 63.340 62.100 -0.034 0.000 1.123 37 T CB -0.886 67.965 68.868 -0.030 0.000 0.865 37 T HN 0.616 nan 8.240 nan 0.000 0.496 38 A N 1.878 124.651 122.820 -0.077 0.000 1.855 38 A HA -0.043 4.277 4.320 0.000 0.000 0.215 38 A C 2.301 179.793 177.584 -0.152 0.000 1.191 38 A CA 1.791 53.759 52.037 -0.115 0.000 0.613 38 A CB -0.959 17.968 19.000 -0.122 0.000 0.829 38 A HN 0.531 nan 8.150 nan 0.000 0.442 39 E N 0.432 120.547 120.200 -0.141 0.000 2.209 39 E HA -0.101 4.249 4.350 0.000 0.000 0.196 39 E C 2.082 178.537 176.600 -0.241 0.000 0.993 39 E CA 1.235 57.513 56.400 -0.203 0.000 0.819 39 E CB -0.274 29.386 29.700 -0.066 0.000 0.745 39 E HN 0.557 nan 8.360 nan 0.000 0.477 40 S N 0.033 115.669 115.700 -0.107 0.000 2.426 40 S HA -0.196 4.274 4.470 0.000 0.000 0.220 40 S C 1.928 176.460 174.600 -0.112 0.000 1.040 40 S CA 1.492 59.660 58.200 -0.052 0.000 1.094 40 S CB -0.547 62.638 63.200 -0.025 0.000 1.072 40 S HN 0.329 nan 8.310 nan 0.000 0.415 41 I N 1.746 122.250 120.570 -0.111 0.000 2.143 41 I HA -0.249 3.921 4.170 0.000 0.000 0.245 41 I C 2.245 178.289 176.117 -0.121 0.000 1.068 41 I CA 1.196 62.443 61.300 -0.089 0.000 1.326 41 I CB -1.046 36.898 38.000 -0.092 0.000 1.028 41 I HN 0.141 nan 8.210 nan 0.000 0.412 42 V N 0.440 120.205 119.914 -0.250 0.000 2.252 42 V HA -0.341 3.779 4.120 0.000 0.000 0.255 42 V C 2.284 178.246 176.094 -0.219 0.000 1.071 42 V CA 2.323 64.434 62.300 -0.314 0.000 1.050 42 V CB -1.067 30.386 31.823 -0.617 0.000 0.654 42 V HN 0.323 nan 8.190 nan 0.000 0.448 43 Y N 0.409 120.722 120.300 0.022 0.000 2.314 43 Y HA 0.019 4.569 4.550 0.000 0.000 0.294 43 Y C 2.781 178.685 175.900 0.007 0.000 1.119 43 Y CA 0.477 58.593 58.100 0.027 0.000 1.179 43 Y CB -1.185 37.333 38.460 0.096 0.000 1.025 43 Y HN 0.180 nan 8.280 nan 0.000 0.541 44 S N 0.113 115.880 115.700 0.113 0.000 2.420 44 S HA -0.215 4.255 4.470 0.000 0.000 0.237 44 S C 2.133 176.762 174.600 0.047 0.000 1.023 44 S CA 1.330 59.570 58.200 0.066 0.000 0.991 44 S CB -0.395 62.827 63.200 0.036 0.000 0.792 44 S HN 0.510 nan 8.310 nan 0.000 0.488 45 A N 0.439 123.280 122.820 0.035 0.000 1.993 45 A HA 0.353 4.673 4.320 0.000 0.000 0.207 45 A C 1.832 179.428 177.584 0.019 0.000 1.224 45 A CA 0.050 52.107 52.037 0.033 0.000 0.749 45 A CB -0.509 18.521 19.000 0.050 0.000 0.884 45 A HN 0.337 nan 8.150 nan 0.000 0.467 46 L N 0.850 122.077 121.223 0.005 0.000 2.089 46 L HA -0.242 4.098 4.340 0.000 0.000 0.213 46 L C 2.041 178.890 176.870 -0.034 0.000 1.079 46 L CA 2.534 57.353 54.840 -0.035 0.000 0.758 46 L CB -0.483 41.550 42.059 -0.044 0.000 0.891 46 L HN 0.558 nan 8.230 nan 0.000 0.433 47 E N -1.955 118.249 120.200 0.006 0.000 2.051 47 E HA -0.138 4.212 4.350 0.000 0.000 0.189 47 E C 1.958 178.562 176.600 0.007 0.000 0.979 47 E CA 1.390 57.794 56.400 0.007 0.000 0.803 47 E CB -0.286 29.434 29.700 0.032 0.000 0.761 47 E HN 0.445 nan 8.360 nan 0.000 0.451 48 T N 2.016 116.579 114.554 0.015 0.000 2.653 48 T HA -0.216 4.134 4.350 0.000 0.000 0.268 48 T C 1.914 176.620 174.700 0.009 0.000 1.035 48 T CA 1.217 63.326 62.100 0.015 0.000 1.154 48 T CB -0.339 68.542 68.868 0.022 0.000 0.862 48 T HN 0.082 nan 8.240 nan 0.000 0.441 49 L N 0.643 121.869 121.223 0.006 0.000 2.017 49 L HA -0.105 4.235 4.340 0.000 0.000 0.208 49 L C 3.119 179.985 176.870 -0.007 0.000 1.073 49 L CA 1.369 56.210 54.840 0.002 0.000 0.745 49 L CB -0.818 41.241 42.059 0.001 0.000 0.894 49 L HN 0.254 nan 8.230 nan 0.000 0.432 50 A N -0.409 122.399 122.820 -0.019 0.000 1.940 50 A HA -0.294 4.026 4.320 0.000 0.000 0.219 50 A C 2.203 179.780 177.584 -0.011 0.000 1.176 50 A CA 2.133 54.155 52.037 -0.025 0.000 0.631 50 A CB -0.492 18.484 19.000 -0.039 0.000 0.814 50 A HN 0.443 nan 8.150 nan 0.000 0.446 51 Q N -0.061 119.737 119.800 -0.004 0.000 2.008 51 Q HA -0.022 4.318 4.340 0.000 0.000 0.196 51 Q C 2.062 178.063 176.000 0.001 0.000 0.973 51 Q CA 1.737 57.541 55.803 0.001 0.000 0.826 51 Q CB -0.311 28.430 28.738 0.005 0.000 0.894 51 Q HN 0.618 nan 8.270 nan 0.000 0.439 52 R N -0.240 120.261 120.500 0.002 0.000 2.285 52 R HA 0.138 4.478 4.340 0.000 0.000 0.213 52 R C 0.011 176.311 176.300 0.000 0.000 1.068 52 R CA 0.536 56.637 56.100 0.002 0.000 1.004 52 R CB 0.235 30.538 30.300 0.005 0.000 0.873 52 R HN 0.051 nan 8.270 nan 0.000 0.467 53 S N -1.330 114.369 115.700 -0.002 0.000 2.570 53 S HA 0.540 5.010 4.470 0.000 0.000 0.286 53 S C 0.083 174.680 174.600 -0.005 0.000 1.099 53 S CA -0.860 57.338 58.200 -0.004 0.000 0.913 53 S CB 2.260 65.457 63.200 -0.005 0.000 1.085 53 S HN 0.291 nan 8.310 nan 0.000 0.480 54 G N 0.656 109.452 108.800 -0.006 0.000 2.666 54 G HA2 0.635 4.595 3.960 0.000 0.000 0.207 54 G HA3 0.635 4.595 3.960 0.000 0.000 0.207 54 G C -0.535 174.361 174.900 -0.007 0.000 1.481 54 G CA -0.354 44.743 45.100 -0.005 0.000 1.071 54 G HN 0.758 nan 8.290 nan 0.000 0.572 55 K N -2.845 117.552 120.400 -0.006 0.000 1.399 55 K HA -0.162 4.158 4.320 0.000 0.000 0.733 55 K C 0.350 176.948 176.600 -0.004 0.000 1.997 55 K CA 0.662 56.946 56.287 -0.005 0.000 1.105 55 K CB -1.517 30.978 32.500 -0.009 0.000 2.031 55 K HN 0.517 nan 8.250 nan 0.000 0.456 56 S N 0.576 116.275 115.700 -0.002 0.000 2.671 56 S HA 0.128 4.598 4.470 0.000 0.000 0.272 56 S C 0.864 175.454 174.600 -0.016 0.000 1.174 56 S CA -0.558 57.641 58.200 -0.001 0.000 1.004 56 S CB 0.923 64.129 63.200 0.009 0.000 1.077 56 S HN 0.515 nan 8.310 nan 0.000 0.553 57 E N -0.037 120.140 120.200 -0.039 0.000 2.318 57 E HA 0.085 4.435 4.350 0.000 0.000 0.193 57 E C 1.517 178.059 176.600 -0.096 0.000 0.998 57 E CA 0.282 56.625 56.400 -0.096 0.000 0.859 57 E CB -0.167 29.421 29.700 -0.188 0.000 0.812 57 E HN 0.426 nan 8.360 nan 0.000 0.492 58 L N 0.751 121.949 121.223 -0.042 0.000 2.217 58 L HA -0.070 4.270 4.340 0.000 0.000 0.211 58 L C 1.321 178.220 176.870 0.049 0.000 1.107 58 L CA 1.042 55.890 54.840 0.014 0.000 0.783 58 L CB -0.109 41.975 42.059 0.042 0.000 0.919 58 L HN 0.043 nan 8.230 nan 0.000 0.442 59 E N -0.119 120.093 120.200 0.020 0.000 2.496 59 E HA 0.188 4.538 4.350 0.000 0.000 0.200 59 E C 1.381 177.981 176.600 0.001 0.000 1.016 59 E CA 0.085 56.490 56.400 0.008 0.000 0.962 59 E CB 0.583 30.281 29.700 -0.002 0.000 1.071 59 E HN 0.325 nan 8.360 nan 0.000 0.457 60 A N -0.029 122.801 122.820 0.016 0.000 2.147 60 A HA 0.111 4.431 4.320 0.000 0.000 0.211 60 A C 1.392 179.013 177.584 0.062 0.000 1.160 60 A CA 0.288 52.335 52.037 0.017 0.000 0.781 60 A CB -0.050 18.949 19.000 -0.001 0.000 0.842 60 A HN 0.375 nan 8.150 nan 0.000 0.475 61 F N -0.454 119.423 119.950 -0.122 0.000 2.444 61 F HA 0.191 4.718 4.527 0.000 0.000 0.263 61 F C 1.972 177.683 175.800 -0.149 0.000 0.912 61 F CA 0.614 58.509 58.000 -0.174 0.000 1.122 61 F CB -0.171 38.700 39.000 -0.216 0.000 1.246 61 F HN 0.161 nan 8.300 nan 0.000 0.752 62 E N 0.572 120.754 120.200 -0.031 0.000 2.072 62 E HA -0.304 4.046 4.350 0.000 0.000 0.218 62 E C 2.009 178.489 176.600 -0.201 0.000 1.051 62 E CA 2.510 58.825 56.400 -0.143 0.000 0.880 62 E CB -0.825 28.880 29.700 0.010 0.000 0.783 62 E HN 0.292 nan 8.360 nan 0.000 0.473 63 V N 1.144 120.991 119.914 -0.112 0.000 2.255 63 V HA -0.316 3.804 4.120 0.000 0.000 0.247 63 V C 2.343 178.358 176.094 -0.131 0.000 1.051 63 V CA 2.006 64.246 62.300 -0.100 0.000 1.018 63 V CB -0.923 30.865 31.823 -0.058 0.000 0.641 63 V HN 0.443 nan 8.190 nan 0.000 0.445 64 A N -0.697 122.042 122.820 -0.135 0.000 1.997 64 A HA -0.248 4.072 4.320 0.000 0.000 0.221 64 A C 2.149 179.625 177.584 -0.181 0.000 1.172 64 A CA 2.374 54.332 52.037 -0.131 0.000 0.645 64 A CB -0.517 18.416 19.000 -0.111 0.000 0.813 64 A HN 0.470 nan 8.150 nan 0.000 0.454 65 L N -0.477 120.564 121.223 -0.303 0.000 2.249 65 L HA 0.104 4.444 4.340 0.000 0.000 0.207 65 L C 1.447 178.171 176.870 -0.245 0.000 1.090 65 L CA 1.276 55.901 54.840 -0.357 0.000 0.802 65 L CB -0.319 41.328 42.059 -0.688 0.000 0.947 65 L HN 0.413 nan 8.230 nan 0.000 0.453 66 E N -0.120 119.955 120.200 -0.208 0.000 2.352 66 E HA -0.048 4.302 4.350 0.000 0.000 0.197 66 E C -0.003 176.542 176.600 -0.091 0.000 1.224 66 E CA 0.153 56.470 56.400 -0.138 0.000 1.118 66 E CB -0.275 29.355 29.700 -0.116 0.000 1.198 66 E HN 0.581 nan 8.360 nan 0.000 0.454 67 N N -1.486 117.161 118.700 -0.089 0.000 1.938 67 N HA -0.026 4.714 4.740 0.000 0.000 0.225 67 N C -0.103 175.379 175.510 -0.046 0.000 1.400 67 N CA 0.092 53.108 53.050 -0.055 0.000 0.772 67 N CB 1.752 40.210 38.487 -0.049 0.000 1.124 67 N HN 0.027 nan 8.380 nan 0.000 0.513 68 V N -1.255 118.624 119.914 -0.058 0.000 3.111 68 V HA 0.406 4.526 4.120 0.000 0.000 0.343 68 V C 0.021 176.097 176.094 -0.030 0.000 1.417 68 V CA -0.603 61.683 62.300 -0.024 0.000 1.142 68 V CB -0.555 31.261 31.823 -0.011 0.000 1.114 68 V HN 0.143 nan 8.190 nan 0.000 0.520 69 R N 0.998 121.451 120.500 -0.079 0.000 2.428 69 R HA 0.784 5.124 4.340 0.000 0.000 0.294 69 R C -2.833 173.438 176.300 -0.049 0.000 1.000 69 R CA -1.674 54.343 56.100 -0.139 0.000 0.960 69 R CB 1.107 31.308 30.300 -0.165 0.000 1.076 69 R HN 0.195 nan 8.270 nan 0.000 0.475 70 P HA 0.072 nan 4.420 nan 0.000 0.276 70 P C -0.333 177.061 177.300 0.157 0.000 1.261 70 P CA -0.417 62.826 63.100 0.238 0.000 0.800 70 P CB 1.128 33.028 31.700 0.333 0.000 1.066 71 T N -1.547 113.137 114.554 0.216 0.000 3.091 71 T HA 0.322 4.672 4.350 0.000 0.000 0.277 71 T C -0.243 174.416 174.700 -0.070 0.000 0.996 71 T CA -0.234 61.888 62.100 0.037 0.000 0.897 71 T CB -0.508 68.385 68.868 0.041 0.000 1.109 71 T HN 0.335 nan 8.240 nan 0.000 0.534 72 V N -0.810 119.007 119.914 -0.162 0.000 2.808 72 V HA 0.766 4.886 4.120 0.000 0.000 0.308 72 V C -1.209 174.860 176.094 -0.043 0.000 1.099 72 V CA -1.017 61.175 62.300 -0.179 0.000 0.920 72 V CB 2.084 33.717 31.823 -0.317 0.000 1.014 72 V HN 0.242 nan 8.190 nan 0.000 0.425 73 E N 2.836 123.040 120.200 0.007 0.000 2.256 73 E HA 0.752 5.102 4.350 0.000 0.000 0.267 73 E C -1.322 175.306 176.600 0.047 0.000 0.892 73 E CA -0.964 55.474 56.400 0.064 0.000 0.775 73 E CB 2.569 32.308 29.700 0.064 0.000 1.207 73 E HN 1.137 nan 8.360 nan 0.000 0.420 74 V N 1.012 120.966 119.914 0.067 0.000 2.448 74 V HA 0.590 4.710 4.120 0.000 0.000 0.295 74 V C -0.318 175.810 176.094 0.057 0.000 1.025 74 V CA -0.656 61.677 62.300 0.055 0.000 0.859 74 V CB 1.207 33.065 31.823 0.057 0.000 0.988 74 V HN 0.681 nan 8.190 nan 0.000 0.431 75 K N 3.103 123.533 120.400 0.049 0.000 1.950 75 K HA 0.922 5.242 4.320 0.000 0.000 0.259 75 K C -0.243 176.384 176.600 0.045 0.000 1.013 75 K CA -0.216 56.098 56.287 0.045 0.000 1.147 75 K CB 1.618 34.141 32.500 0.038 0.000 2.115 75 K HN 1.031 nan 8.250 nan 0.000 0.877 76 S N -0.222 115.500 115.700 0.038 0.000 2.614 76 S HA 0.491 4.961 4.470 0.000 0.000 0.280 76 S C -1.683 172.932 174.600 0.025 0.000 1.111 76 S CA -1.271 56.951 58.200 0.037 0.000 0.847 76 S CB 1.623 64.841 63.200 0.030 0.000 1.079 76 S HN 0.727 nan 8.310 nan 0.000 0.452 77 R N 0.011 120.528 120.500 0.027 0.000 2.728 77 R HA 0.540 4.880 4.340 0.000 0.000 0.274 77 R C -1.655 174.660 176.300 0.024 0.000 1.032 77 R CA -1.139 54.973 56.100 0.020 0.000 0.866 77 R CB 0.735 31.047 30.300 0.021 0.000 1.263 77 R HN 0.512 nan 8.270 nan 0.000 0.475 78 R N 1.334 121.842 120.500 0.013 0.000 3.436 78 R HA 0.383 4.723 4.340 0.000 0.000 0.247 78 R C -0.944 175.366 176.300 0.017 0.000 1.434 78 R CA -0.557 55.550 56.100 0.013 0.000 1.543 78 R CB 0.598 30.897 30.300 -0.001 0.000 1.289 78 R HN 0.410 nan 8.270 nan 0.000 0.664 79 V N -0.667 119.264 119.914 0.028 0.000 2.716 79 V HA 0.419 4.539 4.120 0.000 0.000 0.284 79 V C 0.740 176.848 176.094 0.024 0.000 1.129 79 V CA -0.217 62.092 62.300 0.014 0.000 0.926 79 V CB 1.532 33.361 31.823 0.009 0.000 1.051 79 V HN 0.745 nan 8.190 nan 0.000 0.458 80 G N 2.595 111.391 108.800 -0.006 0.000 2.316 80 G HA2 0.238 4.198 3.960 0.000 0.000 0.203 80 G HA3 0.238 4.198 3.960 0.000 0.000 0.203 80 G C 1.049 175.952 174.900 0.004 0.000 0.999 80 G CA 0.379 45.448 45.100 -0.051 0.000 0.649 80 G HN 2.387 nan 8.290 nan 0.000 0.489 81 G N -0.789 108.062 108.800 0.084 0.000 2.203 81 G HA2 0.188 4.148 3.960 0.000 0.000 0.231 81 G HA3 0.188 4.148 3.960 0.000 0.000 0.231 81 G C 0.051 175.088 174.900 0.229 0.000 1.058 81 G CA 1.171 46.347 45.100 0.126 0.000 0.781 81 G HN 1.934 nan 8.290 nan 0.000 0.496 82 S N -0.877 114.954 115.700 0.219 0.000 2.503 82 S HA 0.734 5.204 4.470 0.000 0.000 0.301 82 S C 1.258 175.882 174.600 0.040 0.000 1.087 82 S CA 0.670 59.012 58.200 0.235 0.000 1.042 82 S CB 1.394 64.787 63.200 0.322 0.000 1.043 82 S HN 1.116 nan 8.310 nan 0.000 0.489 83 T N 1.457 115.888 114.554 -0.204 0.000 3.105 83 T HA 0.356 4.706 4.350 0.000 0.000 0.253 83 T C -0.201 174.213 174.700 -0.476 0.000 1.047 83 T CA 0.077 61.945 62.100 -0.387 0.000 0.944 83 T CB -0.392 68.161 68.868 -0.525 0.000 1.016 83 T HN 0.502 nan 8.240 nan 0.000 0.544 84 Y N 1.078 121.389 120.300 0.018 0.000 2.567 84 Y HA 0.543 5.093 4.550 -0.000 0.000 0.333 84 Y C 0.362 176.268 175.900 0.011 0.000 1.106 84 Y CA -1.678 56.424 58.100 0.003 0.000 1.157 84 Y CB 1.032 39.479 38.460 -0.023 0.000 1.277 84 Y HN -0.081 nan 8.280 nan 0.000 0.490 85 Q N 2.550 122.471 119.800 0.201 0.000 2.301 85 Q HA 0.190 4.530 4.340 0.000 0.000 0.262 85 Q C -0.467 175.589 176.000 0.092 0.000 1.168 85 Q CA -0.164 55.707 55.803 0.114 0.000 0.908 85 Q CB 0.022 28.812 28.738 0.087 0.000 1.348 85 Q HN 0.540 nan 8.270 nan 0.000 0.441 86 V N 1.136 121.100 119.914 0.083 0.000 2.439 86 V HA 0.537 4.657 4.120 0.000 0.000 0.282 86 V C -2.194 173.926 176.094 0.044 0.000 1.039 86 V CA -2.426 59.917 62.300 0.071 0.000 0.913 86 V CB 1.143 33.027 31.823 0.102 0.000 0.983 86 V HN 0.437 nan 8.190 nan 0.000 0.460 87 P HA 0.171 nan 4.420 nan 0.000 0.267 87 P C -0.707 176.595 177.300 0.004 0.000 1.200 87 P CA 0.109 63.205 63.100 -0.006 0.000 0.772 87 P CB 1.080 32.760 31.700 -0.033 0.000 0.855 88 V N 2.020 121.928 119.914 -0.010 0.000 2.532 88 V HA 0.158 4.278 4.120 0.000 0.000 0.294 88 V C 0.174 176.259 176.094 -0.016 0.000 1.036 88 V CA -0.709 61.590 62.300 -0.002 0.000 0.876 88 V CB 1.546 33.376 31.823 0.012 0.000 1.012 88 V HN 0.534 nan 8.190 nan 0.000 0.432 89 E N 4.204 124.394 120.200 -0.017 0.000 2.265 89 E HA 0.253 4.603 4.350 0.000 0.000 0.272 89 E C -0.223 176.370 176.600 -0.011 0.000 1.067 89 E CA 0.059 56.446 56.400 -0.021 0.000 0.900 89 E CB 1.521 31.211 29.700 -0.017 0.000 1.017 89 E HN 0.682 nan 8.360 nan 0.000 0.431 90 V N 2.495 122.402 119.914 -0.012 0.000 2.973 90 V HA 0.516 4.636 4.120 0.000 0.000 0.314 90 V C 0.626 176.714 176.094 -0.010 0.000 1.066 90 V CA -1.065 61.230 62.300 -0.008 0.000 1.021 90 V CB 1.189 33.007 31.823 -0.009 0.000 1.076 90 V HN 0.658 nan 8.190 nan 0.000 0.462 91 R N 2.206 122.701 120.500 -0.009 0.000 2.623 91 R HA 0.213 4.553 4.340 0.000 0.000 0.271 91 R C -1.718 174.573 176.300 -0.015 0.000 1.043 91 R CA -0.839 55.255 56.100 -0.009 0.000 1.083 91 R CB 0.729 31.026 30.300 -0.006 0.000 0.974 91 R HN 0.601 nan 8.270 nan 0.000 0.436 92 P HA -0.165 nan 4.420 nan 0.000 0.219 92 P C 1.080 178.364 177.300 -0.027 0.000 1.146 92 P CA 1.013 64.100 63.100 -0.022 0.000 0.808 92 P CB 0.076 31.766 31.700 -0.017 0.000 0.779 93 V N -1.700 118.202 119.914 -0.019 0.000 2.358 93 V HA -0.133 3.987 4.120 0.000 0.000 0.246 93 V C 2.406 178.484 176.094 -0.028 0.000 1.047 93 V CA 1.776 64.066 62.300 -0.016 0.000 1.035 93 V CB -1.342 30.479 31.823 -0.003 0.000 0.658 93 V HN -0.083 nan 8.190 nan 0.000 0.452 94 R N 0.695 121.177 120.500 -0.030 0.000 2.193 94 R HA 0.096 4.436 4.340 0.000 0.000 0.213 94 R C 2.257 178.512 176.300 -0.075 0.000 1.055 94 R CA 1.115 57.190 56.100 -0.041 0.000 0.995 94 R CB -0.742 29.543 30.300 -0.025 0.000 0.893 94 R HN 0.599 nan 8.270 nan 0.000 0.459 95 R N 0.425 120.882 120.500 -0.072 0.000 2.122 95 R HA -0.170 4.170 4.340 0.000 0.000 0.236 95 R C 1.857 178.059 176.300 -0.162 0.000 1.129 95 R CA 1.911 57.951 56.100 -0.100 0.000 0.925 95 R CB -0.746 29.513 30.300 -0.069 0.000 0.850 95 R HN 0.326 nan 8.270 nan 0.000 0.431 96 N N 0.785 119.408 118.700 -0.128 0.000 2.053 96 N HA -0.287 4.453 4.740 0.000 0.000 0.200 96 N C 1.880 177.302 175.510 -0.147 0.000 1.041 96 N CA 1.957 54.929 53.050 -0.130 0.000 0.882 96 N CB -0.764 37.686 38.487 -0.063 0.000 1.080 96 N HN 0.312 nan 8.380 nan 0.000 0.481 97 A N 1.536 124.296 122.820 -0.100 0.000 1.940 97 A HA -0.201 4.119 4.320 0.000 0.000 0.221 97 A C 2.550 180.027 177.584 -0.178 0.000 1.190 97 A CA 1.692 53.679 52.037 -0.083 0.000 0.647 97 A CB -1.042 17.929 19.000 -0.049 0.000 0.821 97 A HN 0.293 nan 8.150 nan 0.000 0.457 98 L N -1.125 119.897 121.223 -0.334 0.000 1.976 98 L HA -0.193 4.147 4.340 0.000 0.000 0.209 98 L C 3.147 179.350 176.870 -1.111 0.000 1.071 98 L CA 1.446 55.878 54.840 -0.679 0.000 0.746 98 L CB -0.690 40.983 42.059 -0.644 0.000 0.890 98 L HN 0.424 nan 8.230 nan 0.000 0.432 99 A N -0.440 121.870 122.820 -0.849 0.000 1.877 99 A HA -0.233 4.087 4.320 0.000 0.000 0.216 99 A C 2.332 179.796 177.584 -0.200 0.000 1.186 99 A CA 1.856 53.521 52.037 -0.621 0.000 0.620 99 A CB -0.606 18.184 19.000 -0.348 0.000 0.822 99 A HN 0.349 nan 8.150 nan 0.000 0.443 100 M N -1.067 118.492 119.600 -0.069 0.000 2.089 100 M HA -0.256 4.224 4.480 0.000 0.000 0.257 100 M C 2.406 178.844 176.300 0.229 0.000 1.071 100 M CA 2.318 57.746 55.300 0.215 0.000 1.096 100 M CB -0.385 32.390 32.600 0.292 0.000 1.330 100 M HN 0.575 nan 8.290 nan 0.000 0.403 101 R N 0.019 120.561 120.500 0.070 0.000 2.070 101 R HA -0.188 4.152 4.340 0.000 0.000 0.233 101 R C 1.984 178.430 176.300 0.243 0.000 1.137 101 R CA 2.054 58.221 56.100 0.112 0.000 0.945 101 R CB -0.327 30.013 30.300 0.067 0.000 0.845 101 R HN 0.400 nan 8.270 nan 0.000 0.430 102 W N 1.042 122.383 121.300 0.068 0.000 2.342 102 W HA -0.146 4.514 4.660 0.000 0.000 0.297 102 W C 2.011 178.569 176.519 0.064 0.000 1.213 102 W CA 0.132 57.509 57.345 0.053 0.000 1.251 102 W CB -0.798 28.684 29.460 0.037 0.000 1.136 102 W HN 0.157 nan 8.180 nan 0.000 0.526 103 I N -0.272 120.500 120.570 0.336 0.000 2.454 103 I HA -0.193 3.977 4.170 0.000 0.000 0.254 103 I C 1.944 178.197 176.117 0.226 0.000 1.156 103 I CA 1.130 62.584 61.300 0.257 0.000 1.433 103 I CB -1.234 36.932 38.000 0.276 0.000 1.082 103 I HN -0.131 nan 8.210 nan 0.000 0.432 104 V N 0.189 120.225 119.914 0.204 0.000 2.685 104 V HA -0.130 3.990 4.120 0.000 0.000 0.244 104 V C 2.421 178.567 176.094 0.087 0.000 1.054 104 V CA 1.021 63.390 62.300 0.115 0.000 1.076 104 V CB -0.234 31.601 31.823 0.020 0.000 0.725 104 V HN 0.344 nan 8.190 nan 0.000 0.467 105 E N 0.909 121.173 120.200 0.106 0.000 2.114 105 E HA -0.288 4.062 4.350 0.000 0.000 0.199 105 E C 2.097 178.736 176.600 0.065 0.000 1.008 105 E CA 1.652 58.100 56.400 0.080 0.000 0.810 105 E CB -0.223 29.531 29.700 0.091 0.000 0.739 105 E HN 0.572 nan 8.360 nan 0.000 0.456 106 A N 0.167 123.039 122.820 0.086 0.000 2.125 106 A HA -0.023 4.297 4.320 0.000 0.000 0.219 106 A C 2.032 179.652 177.584 0.060 0.000 1.156 106 A CA 1.589 53.668 52.037 0.071 0.000 0.671 106 A CB -0.297 18.756 19.000 0.089 0.000 0.794 106 A HN 0.378 nan 8.150 nan 0.000 0.459 107 A N -1.261 121.596 122.820 0.062 0.000 2.431 107 A HA 0.266 4.586 4.320 0.000 0.000 0.239 107 A C 1.731 179.334 177.584 0.032 0.000 1.230 107 A CA -0.033 52.034 52.037 0.050 0.000 0.928 107 A CB 0.103 19.140 19.000 0.061 0.000 1.006 107 A HN 0.434 nan 8.150 nan 0.000 0.520 108 R N -0.143 120.374 120.500 0.028 0.000 2.334 108 R HA 0.160 4.500 4.340 0.000 0.000 0.216 108 R C 0.578 176.887 176.300 0.016 0.000 0.905 108 R CA 0.104 56.214 56.100 0.017 0.000 1.064 108 R CB 0.195 30.503 30.300 0.014 0.000 1.046 108 R HN 0.091 nan 8.270 nan 0.000 0.508 109 K N 0.967 121.379 120.400 0.019 0.000 2.404 109 K HA 0.129 4.449 4.320 0.000 0.000 0.194 109 K C 0.383 176.991 176.600 0.014 0.000 1.023 109 K CA 0.224 56.520 56.287 0.014 0.000 1.094 109 K CB 0.501 33.008 32.500 0.013 0.000 0.841 109 K HN 0.098 nan 8.250 nan 0.000 0.523 110 R N -0.309 120.201 120.500 0.018 0.000 2.540 110 R HA 0.357 4.697 4.340 0.000 0.000 0.287 110 R C 0.426 176.734 176.300 0.013 0.000 0.980 110 R CA -0.321 55.789 56.100 0.016 0.000 0.966 110 R CB 1.535 31.848 30.300 0.022 0.000 1.106 110 R HN -0.014 nan 8.270 nan 0.000 0.480 111 G N 1.335 110.141 108.800 0.010 0.000 4.975 111 G HA2 0.115 4.075 3.960 0.000 0.000 0.312 111 G HA3 0.115 4.075 3.960 0.000 0.000 0.312 111 G C -0.562 174.343 174.900 0.009 0.000 1.425 111 G CA -0.369 44.736 45.100 0.008 0.000 1.076 111 G HN 0.531 nan 8.290 nan 0.000 0.586 112 D N 0.392 120.799 120.400 0.011 0.000 2.479 112 D HA 0.208 4.848 4.640 0.000 0.000 0.218 112 D C 0.168 176.476 176.300 0.012 0.000 1.177 112 D CA -0.204 53.803 54.000 0.012 0.000 0.830 112 D CB 0.617 41.426 40.800 0.015 0.000 1.014 112 D HN 0.156 nan 8.370 nan 0.000 0.503 113 K N 0.361 120.768 120.400 0.011 0.000 6.165 113 K HA -0.075 4.245 4.320 0.000 0.000 0.850 113 K C -0.591 176.015 176.600 0.010 0.000 2.178 113 K CA 0.416 56.708 56.287 0.009 0.000 1.624 113 K CB -1.429 31.077 32.500 0.009 0.000 2.431 113 K HN 0.156 nan 8.250 nan 0.000 0.245 114 S N 3.127 118.832 115.700 0.008 0.000 2.966 114 S HA -0.132 4.338 4.470 0.000 0.000 0.857 114 S C 0.885 175.489 174.600 0.007 0.000 0.947 114 S CA 0.322 58.526 58.200 0.006 0.000 1.385 114 S CB -0.131 63.075 63.200 0.009 0.000 0.990 114 S HN 0.480 nan 8.310 nan 0.000 0.243 115 M N 3.836 123.436 119.600 0.001 0.000 2.629 115 M HA -0.056 4.424 4.480 0.000 0.000 0.257 115 M C 2.126 178.430 176.300 0.006 0.000 1.071 115 M CA 1.756 57.056 55.300 0.001 0.000 1.077 115 M CB -2.074 30.517 32.600 -0.015 0.000 1.423 115 M HN 0.790 nan 8.290 nan 0.000 0.508 116 A N 1.457 124.281 122.820 0.007 0.000 1.830 116 A HA -0.147 4.173 4.320 0.000 0.000 0.214 116 A C 2.147 179.748 177.584 0.028 0.000 1.218 116 A CA 1.373 53.419 52.037 0.016 0.000 0.628 116 A CB -1.069 17.941 19.000 0.016 0.000 0.860 116 A HN 0.452 nan 8.150 nan 0.000 0.454 117 L N -0.782 120.456 121.223 0.025 0.000 2.129 117 L HA -0.261 4.079 4.340 0.000 0.000 0.212 117 L C 2.823 179.711 176.870 0.030 0.000 1.087 117 L CA 1.602 56.458 54.840 0.026 0.000 0.757 117 L CB -0.684 41.388 42.059 0.021 0.000 0.896 117 L HN 0.410 nan 8.230 nan 0.000 0.434 118 R N -0.083 120.435 120.500 0.030 0.000 2.126 118 R HA -0.197 4.143 4.340 0.000 0.000 0.224 118 R C 2.137 178.467 176.300 0.051 0.000 1.128 118 R CA 1.398 57.520 56.100 0.035 0.000 0.895 118 R CB -0.939 29.378 30.300 0.030 0.000 0.817 118 R HN 0.088 nan 8.270 nan 0.000 0.435 119 L N 0.928 122.190 121.223 0.066 0.000 2.351 119 L HA -0.174 4.166 4.340 0.000 0.000 0.220 119 L C 1.937 178.878 176.870 0.118 0.000 1.127 119 L CA 1.651 56.556 54.840 0.107 0.000 0.786 119 L CB -0.705 41.424 42.059 0.117 0.000 0.914 119 L HN 0.327 nan 8.230 nan 0.000 0.443 120 A N -0.742 122.126 122.820 0.080 0.000 1.843 120 A HA -0.100 4.220 4.320 0.000 0.000 0.213 120 A C 1.990 179.608 177.584 0.056 0.000 1.239 120 A CA 1.142 53.219 52.037 0.067 0.000 0.606 120 A CB -0.609 18.419 19.000 0.047 0.000 0.903 120 A HN 0.494 nan 8.150 nan 0.000 0.455 121 N N 0.079 118.806 118.700 0.045 0.000 2.205 121 N HA -0.189 4.551 4.740 0.000 0.000 0.186 121 N C 1.621 177.155 175.510 0.041 0.000 1.015 121 N CA 1.641 54.713 53.050 0.036 0.000 0.862 121 N CB -0.362 38.142 38.487 0.029 0.000 0.986 121 N HN 0.646 nan 8.380 nan 0.000 0.429 122 E N 1.344 121.576 120.200 0.055 0.000 2.031 122 E HA -0.029 4.321 4.350 0.000 0.000 0.193 122 E C 2.007 178.645 176.600 0.063 0.000 0.994 122 E CA 0.855 57.292 56.400 0.062 0.000 0.800 122 E CB -0.444 29.308 29.700 0.087 0.000 0.752 122 E HN 0.285 nan 8.360 nan 0.000 0.447 123 L N 0.225 121.495 121.223 0.078 0.000 2.265 123 L HA -0.115 4.225 4.340 0.000 0.000 0.215 123 L C 2.242 179.132 176.870 0.033 0.000 1.117 123 L CA 1.059 55.937 54.840 0.064 0.000 0.782 123 L CB -0.136 41.985 42.059 0.104 0.000 0.914 123 L HN 0.110 nan 8.230 nan 0.000 0.441 124 S N -0.755 114.965 115.700 0.032 0.000 2.428 124 S HA -0.107 4.363 4.470 0.000 0.000 0.230 124 S C 1.115 175.721 174.600 0.010 0.000 1.014 124 S CA 0.859 59.070 58.200 0.018 0.000 0.957 124 S CB -0.104 63.107 63.200 0.019 0.000 0.784 124 S HN 0.436 nan 8.310 nan 0.000 0.499 125 D N 1.400 121.809 120.400 0.015 0.000 2.340 125 D HA 0.295 4.935 4.640 0.000 0.000 0.220 125 D C 1.582 177.885 176.300 0.004 0.000 1.039 125 D CA 0.239 54.245 54.000 0.010 0.000 0.866 125 D CB -0.074 40.735 40.800 0.015 0.000 0.913 125 D HN 0.357 nan 8.370 nan 0.000 0.523 126 A N 0.782 123.600 122.820 -0.002 0.000 1.968 126 A HA 0.106 4.426 4.320 0.000 0.000 0.217 126 A C 2.208 179.772 177.584 -0.033 0.000 1.169 126 A CA 1.398 53.423 52.037 -0.020 0.000 0.638 126 A CB -0.168 18.805 19.000 -0.045 0.000 0.812 126 A HN 0.222 nan 8.150 nan 0.000 0.446 127 A N -0.848 121.954 122.820 -0.029 0.000 2.072 127 A HA 0.068 4.388 4.320 0.000 0.000 0.216 127 A C 1.703 179.275 177.584 -0.019 0.000 1.156 127 A CA 1.112 53.131 52.037 -0.029 0.000 0.701 127 A CB -0.095 18.890 19.000 -0.025 0.000 0.816 127 A HN 0.329 nan 8.150 nan 0.000 0.458 128 E N -0.150 120.043 120.200 -0.012 0.000 2.452 128 E HA 0.022 4.372 4.350 0.000 0.000 0.197 128 E C -0.548 176.047 176.600 -0.008 0.000 1.022 128 E CA 0.148 56.544 56.400 -0.008 0.000 0.890 128 E CB -0.263 29.435 29.700 -0.003 0.000 0.918 128 E HN 0.652 nan 8.360 nan 0.000 0.496 129 N N 1.497 120.192 118.700 -0.010 0.000 2.746 129 N HA -0.207 4.533 4.740 0.000 0.000 0.250 129 N C -0.852 174.654 175.510 -0.006 0.000 1.055 129 N CA 1.188 54.233 53.050 -0.009 0.000 0.699 129 N CB -1.236 37.243 38.487 -0.014 0.000 0.919 129 N HN 0.346 nan 8.380 nan 0.000 0.548 130 K N -1.960 118.439 120.400 -0.001 0.000 2.615 130 K HA 0.794 5.114 4.320 0.000 0.000 0.291 130 K C -0.303 176.301 176.600 0.007 0.000 1.017 130 K CA -0.759 55.528 56.287 -0.001 0.000 0.882 130 K CB 1.648 34.147 32.500 -0.001 0.000 1.522 130 K HN 0.551 nan 8.250 nan 0.000 0.412 131 G N 0.362 109.165 108.800 0.006 0.000 3.055 131 G HA2 -0.109 3.851 3.960 0.000 0.000 0.685 131 G HA3 -0.109 3.851 3.960 0.000 0.000 0.685 131 G C 0.386 175.291 174.900 0.008 0.000 1.212 131 G CA -0.236 44.872 45.100 0.013 0.000 0.822 131 G HN 1.021 nan 8.290 nan 0.000 0.610 132 T N -0.620 113.933 114.554 -0.000 0.000 2.996 132 T HA 0.113 4.463 4.350 0.000 0.000 0.271 132 T C 2.565 177.254 174.700 -0.019 0.000 1.126 132 T CA 2.073 64.160 62.100 -0.021 0.000 1.103 132 T CB -0.114 68.735 68.868 -0.030 0.000 0.870 132 T HN 2.047 nan 8.240 nan 0.000 0.528 133 A N 1.837 124.684 122.820 0.045 0.000 1.917 133 A HA -0.034 4.286 4.320 0.000 0.000 0.219 133 A C 2.711 180.392 177.584 0.162 0.000 1.182 133 A CA 2.152 54.267 52.037 0.131 0.000 0.633 133 A CB -1.110 17.989 19.000 0.164 0.000 0.819 133 A HN 0.895 nan 8.150 nan 0.000 0.448 134 V N -1.269 118.696 119.914 0.084 0.000 2.649 134 V HA -0.088 4.032 4.120 0.000 0.000 0.248 134 V C 1.996 178.101 176.094 0.018 0.000 1.054 134 V CA 2.051 64.399 62.300 0.081 0.000 1.073 134 V CB -0.784 31.057 31.823 0.031 0.000 0.699 134 V HN 0.672 nan 8.190 nan 0.000 0.463 135 K N 0.605 120.976 120.400 -0.048 0.000 2.486 135 K HA 0.095 4.415 4.320 0.000 0.000 0.194 135 K C 1.882 178.377 176.600 -0.174 0.000 1.033 135 K CA 0.995 57.227 56.287 -0.091 0.000 1.004 135 K CB -0.280 32.172 32.500 -0.080 0.000 0.798 135 K HN 0.410 nan 8.250 nan 0.000 0.495 136 K N 0.901 121.116 120.400 -0.308 0.000 2.062 136 K HA -0.024 4.296 4.320 0.000 0.000 0.205 136 K C 2.221 178.581 176.600 -0.400 0.000 1.051 136 K CA 1.005 56.929 56.287 -0.606 0.000 0.941 136 K CB -0.059 31.546 32.500 -1.492 0.000 0.719 136 K HN 0.144 nan 8.250 nan 0.000 0.440 137 R N 1.383 121.801 120.500 -0.135 0.000 2.112 137 R HA -0.154 4.186 4.340 0.000 0.000 0.242 137 R C 1.176 177.339 176.300 -0.229 0.000 1.137 137 R CA 1.669 57.739 56.100 -0.051 0.000 0.944 137 R CB 0.006 30.263 30.300 -0.071 0.000 0.857 137 R HN 0.083 nan 8.270 nan 0.000 0.435 138 E N 0.319 120.422 120.200 -0.161 0.000 2.482 138 E HA -0.111 4.239 4.350 0.000 0.000 0.200 138 E C -0.120 176.443 176.600 -0.061 0.000 1.147 138 E CA 0.676 57.014 56.400 -0.102 0.000 0.912 138 E CB 0.191 29.844 29.700 -0.079 0.000 0.938 138 E HN 0.439 nan 8.360 nan 0.000 0.519 139 D N -1.849 118.521 120.400 -0.050 0.000 2.218 139 D HA 0.012 4.652 4.640 0.000 0.000 0.307 139 D C 1.762 178.075 176.300 0.020 0.000 1.086 139 D CA 0.018 53.996 54.000 -0.036 0.000 0.886 139 D CB 0.197 40.946 40.800 -0.086 0.000 1.645 139 D HN -0.049 nan 8.370 nan 0.000 0.523 140 V N 0.965 120.932 119.914 0.089 0.000 2.379 140 V HA -0.156 3.964 4.120 0.000 0.000 0.245 140 V C 1.778 178.014 176.094 0.236 0.000 1.044 140 V CA 1.642 64.058 62.300 0.193 0.000 1.036 140 V CB -0.367 31.643 31.823 0.311 0.000 0.664 140 V HN 0.195 nan 8.190 nan 0.000 0.453 141 H N -0.674 118.417 119.070 0.035 0.000 2.547 141 H HA 0.134 4.690 4.556 -0.000 0.000 0.272 141 H C 2.201 177.536 175.328 0.011 0.000 0.971 141 H CA 0.916 56.982 56.048 0.030 0.000 1.245 141 H CB -0.125 29.660 29.762 0.038 0.000 1.440 141 H HN 0.308 nan 8.280 nan 0.000 0.540 142 R N 0.544 121.119 120.500 0.124 0.000 2.070 142 R HA -0.160 4.180 4.340 0.000 0.000 0.232 142 R C 2.160 178.480 176.300 0.034 0.000 1.138 142 R CA 1.716 57.848 56.100 0.054 0.000 0.936 142 R CB -0.274 30.038 30.300 0.020 0.000 0.839 142 R HN 0.266 nan 8.270 nan 0.000 0.429 143 M N 0.691 120.311 119.600 0.033 0.000 2.255 143 M HA -0.238 4.242 4.480 0.000 0.000 0.260 143 M C 2.263 178.565 176.300 0.003 0.000 1.069 143 M CA 2.736 58.044 55.300 0.015 0.000 1.089 143 M CB -0.362 32.254 32.600 0.027 0.000 1.269 143 M HN 0.337 nan 8.290 nan 0.000 0.434 144 A N -0.316 122.514 122.820 0.016 0.000 1.917 144 A HA -0.240 4.080 4.320 0.000 0.000 0.219 144 A C 1.881 179.450 177.584 -0.025 0.000 1.182 144 A CA 2.282 54.314 52.037 -0.008 0.000 0.633 144 A CB -1.007 17.980 19.000 -0.021 0.000 0.819 144 A HN 0.793 nan 8.150 nan 0.000 0.448 145 E N -1.079 119.116 120.200 -0.008 0.000 2.447 145 E HA 0.250 4.600 4.350 0.000 0.000 0.195 145 E C 1.690 178.275 176.600 -0.025 0.000 1.028 145 E CA 0.442 56.834 56.400 -0.013 0.000 0.876 145 E CB 0.034 29.740 29.700 0.010 0.000 0.885 145 E HN 0.602 nan 8.360 nan 0.000 0.500 146 A N 0.969 123.772 122.820 -0.028 0.000 2.252 146 A HA 0.123 4.444 4.320 0.000 0.000 0.213 146 A C 0.737 178.279 177.584 -0.070 0.000 1.188 146 A CA 0.157 52.170 52.037 -0.040 0.000 0.863 146 A CB 0.122 19.105 19.000 -0.028 0.000 0.893 146 A HN 0.088 nan 8.150 nan 0.000 0.495 147 N N -0.565 118.083 118.700 -0.087 0.000 2.598 147 N HA 0.144 4.884 4.740 0.000 0.000 0.295 147 N C -0.582 174.832 175.510 -0.160 0.000 1.729 147 N CA -0.271 52.694 53.050 -0.141 0.000 0.877 147 N CB 0.705 39.110 38.487 -0.137 0.000 1.405 147 N HN 0.190 nan 8.380 nan 0.000 0.491 148 K N 1.656 121.975 120.400 -0.136 0.000 2.484 148 K HA 0.264 4.584 4.320 0.000 0.000 0.280 148 K C -0.410 176.042 176.600 -0.248 0.000 1.013 148 K CA 0.303 56.503 56.287 -0.145 0.000 1.029 148 K CB 0.361 32.801 32.500 -0.099 0.000 0.902 148 K HN 0.279 nan 8.250 nan 0.000 0.481 149 A N 5.554 128.208 122.820 -0.278 0.000 3.307 149 A HA 0.409 4.729 4.320 0.000 0.000 0.289 149 A C -1.045 176.301 177.584 -0.396 0.000 1.138 149 A CA -0.782 50.955 52.037 -0.501 0.000 0.860 149 A CB -0.249 18.575 19.000 -0.294 0.000 1.318 149 A HN 0.683 nan 8.150 nan 0.000 0.551 150 F N -1.704 118.253 119.950 0.011 0.000 2.182 150 F HA 0.064 4.591 4.527 -0.000 0.000 0.318 150 F C 0.614 176.420 175.800 0.010 0.000 0.140 150 F CA 0.498 58.505 58.000 0.013 0.000 0.912 150 F CB -1.157 37.857 39.000 0.022 0.000 4.133 150 F HN 1.691 nan 8.300 nan 0.000 0.139 151 A N 0.000 122.965 122.820 0.241 0.000 2.254 151 A HA 0.000 4.320 4.320 0.000 0.000 0.244 151 A CA 0.000 52.109 52.037 0.120 0.000 0.836 151 A CB 0.000 19.046 19.000 0.077 0.000 0.831 151 A HN 0.000 nan 8.150 nan 0.000 0.486