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 3fih_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 0.000 176.305 176.300 0.008 0.000 0.893 2 R CA 0.000 56.105 56.100 0.009 0.000 0.921 2 R CB 0.000 30.305 30.300 0.008 0.000 0.687 3 R N 0.639 121.143 120.500 0.008 0.000 2.371 3 R HA 0.360 4.700 4.340 -0.000 0.000 0.261 3 R C -0.021 176.284 176.300 0.007 0.000 0.768 3 R CA -0.348 55.757 56.100 0.007 0.000 0.992 3 R CB 0.683 30.987 30.300 0.006 0.000 1.687 3 R HN -0.002 nan 8.270 nan 0.000 0.463 4 R N 0.832 121.336 120.500 0.007 0.000 2.698 4 R HA 0.457 4.796 4.340 -0.000 0.000 0.275 4 R C -1.494 174.811 176.300 0.008 0.000 1.001 4 R CA -0.661 55.444 56.100 0.007 0.000 0.896 4 R CB 2.287 32.590 30.300 0.006 0.000 1.218 4 R HN 0.015 nan 8.270 nan 0.000 0.462 5 V N 5.530 125.449 119.914 0.008 0.000 2.432 5 V HA 0.392 4.512 4.120 -0.000 0.000 0.271 5 V C 0.018 176.116 176.094 0.008 0.000 1.046 5 V CA -0.354 61.951 62.300 0.009 0.000 0.945 5 V CB 0.907 32.735 31.823 0.009 0.000 0.992 5 V HN 0.484 nan 8.190 nan 0.000 0.471 6 I N 4.532 125.107 120.570 0.009 0.000 2.406 6 I HA 0.726 4.896 4.170 -0.000 0.000 0.290 6 I C 0.604 176.726 176.117 0.009 0.000 0.999 6 I CA 0.081 61.386 61.300 0.008 0.000 1.124 6 I CB 1.202 39.207 38.000 0.008 0.000 1.289 6 I HN 0.695 nan 8.210 nan 0.000 0.441 7 G N 5.267 114.072 108.800 0.008 0.000 3.247 7 G HA2 0.767 4.727 3.960 -0.000 0.000 0.226 7 G HA3 0.767 4.727 3.960 -0.000 0.000 0.226 7 G C -1.133 173.771 174.900 0.006 0.000 1.220 7 G CA -0.157 44.948 45.100 0.008 0.000 0.875 7 G HN 0.588 nan 8.290 nan 0.000 0.606 8 Q N -1.826 117.977 119.800 0.005 0.000 2.782 8 Q HA 0.567 4.907 4.340 -0.000 0.000 0.308 8 Q C -0.544 175.457 176.000 0.002 0.000 0.883 8 Q CA -1.117 54.688 55.803 0.004 0.000 0.755 8 Q CB 0.381 29.122 28.738 0.005 0.000 1.454 8 Q HN 0.822 nan 8.270 nan 0.000 0.452 9 R N 0.625 121.126 120.500 0.001 0.000 2.705 9 R HA 0.202 4.542 4.340 -0.000 0.000 0.264 9 R C -0.731 175.568 176.300 -0.002 0.000 0.988 9 R CA 0.115 56.215 56.100 -0.000 0.000 1.103 9 R CB 0.147 30.447 30.300 0.000 0.000 0.950 9 R HN 0.417 nan 8.270 nan 0.000 0.427 10 K N 3.447 123.845 120.400 -0.003 0.000 2.201 10 K HA 0.283 4.603 4.320 -0.000 0.000 0.278 10 K C 0.435 177.031 176.600 -0.008 0.000 1.027 10 K CA -0.515 55.768 56.287 -0.006 0.000 0.909 10 K CB 0.669 33.165 32.500 -0.007 0.000 1.062 10 K HN 0.781 nan 8.250 nan 0.000 0.465 11 I N 0.477 121.040 120.570 -0.012 0.000 2.834 11 I HA 0.320 4.490 4.170 -0.000 0.000 0.305 11 I C 0.294 176.402 176.117 -0.015 0.000 1.008 11 I CA -1.204 60.088 61.300 -0.013 0.000 1.273 11 I CB 0.609 38.597 38.000 -0.019 0.000 1.432 11 I HN 0.212 nan 8.210 nan 0.000 0.557 12 L N 1.480 122.697 121.223 -0.011 0.000 2.343 12 L HA 0.726 5.066 4.340 -0.000 0.000 0.275 12 L C -2.695 174.170 176.870 -0.009 0.000 1.056 12 L CA -2.136 52.700 54.840 -0.007 0.000 0.804 12 L CB -0.151 41.908 42.059 -0.001 0.000 1.203 12 L HN 0.463 nan 8.230 nan 0.000 0.440 13 P HA 0.102 nan 4.420 nan 0.000 0.278 13 P C -0.483 176.829 177.300 0.019 0.000 1.238 13 P CA -0.283 62.814 63.100 -0.005 0.000 0.794 13 P CB 0.855 32.553 31.700 -0.004 0.000 0.955 14 D N 3.555 123.979 120.400 0.040 0.000 2.493 14 D HA -0.037 4.603 4.640 -0.000 0.000 0.240 14 D C -1.546 174.805 176.300 0.084 0.000 1.142 14 D CA -0.798 53.260 54.000 0.096 0.000 0.872 14 D CB 0.784 41.688 40.800 0.173 0.000 1.173 14 D HN 0.257 nan 8.370 nan 0.000 0.467 15 P HA 0.119 nan 4.420 nan 0.000 0.291 15 P C 0.170 177.436 177.300 -0.057 0.000 1.341 15 P CA 0.117 63.220 63.100 0.005 0.000 0.999 15 P CB 0.280 31.986 31.700 0.010 0.000 1.501 16 K N -1.315 119.018 120.400 -0.112 0.000 2.564 16 K HA 0.311 4.631 4.320 -0.000 0.000 0.201 16 K C -0.325 175.816 176.600 -0.765 0.000 1.086 16 K CA -0.303 55.767 56.287 -0.362 0.000 1.062 16 K CB 0.109 32.400 32.500 -0.348 0.000 0.849 16 K HN -0.113 nan 8.250 nan 0.000 0.529 17 F N 0.458 120.367 119.950 -0.069 0.000 2.995 17 F HA 0.249 4.776 4.527 -0.000 0.000 0.382 17 F C 0.724 176.505 175.800 -0.031 0.000 1.019 17 F CA 0.099 58.061 58.000 -0.063 0.000 1.078 17 F CB 1.535 40.492 39.000 -0.072 0.000 1.192 17 F HN 0.203 nan 8.300 nan 0.000 0.553 18 G N 2.020 110.884 108.800 0.107 0.000 2.368 18 G HA2 0.022 3.982 3.960 -0.000 0.000 0.290 18 G HA3 0.022 3.982 3.960 -0.000 0.000 0.290 18 G C -0.162 174.777 174.900 0.066 0.000 1.098 18 G CA 0.467 45.602 45.100 0.059 0.000 1.073 18 G HN 0.590 nan 8.290 nan 0.000 0.511 19 S N -0.991 114.748 115.700 0.065 0.000 2.511 19 S HA 0.444 4.914 4.470 -0.000 0.000 0.283 19 S C 0.684 175.279 174.600 -0.008 0.000 1.078 19 S CA 0.599 58.821 58.200 0.036 0.000 0.994 19 S CB 1.246 64.485 63.200 0.066 0.000 1.171 19 S HN 0.529 nan 8.310 nan 0.000 0.444 20 E N 3.974 124.148 120.200 -0.043 0.000 2.118 20 E HA -0.087 4.263 4.350 -0.000 0.000 0.195 20 E C 1.552 178.022 176.600 -0.216 0.000 0.992 20 E CA 1.674 58.019 56.400 -0.091 0.000 0.804 20 E CB -0.031 29.630 29.700 -0.065 0.000 0.741 20 E HN 0.669 nan 8.360 nan 0.000 0.458 21 L N -0.199 120.861 121.223 -0.271 0.000 2.023 21 L HA -0.093 4.247 4.340 -0.000 0.000 0.205 21 L C 2.443 178.676 176.870 -1.063 0.000 1.073 21 L CA 1.119 55.603 54.840 -0.594 0.000 0.745 21 L CB -1.467 40.491 42.059 -0.167 0.000 0.900 21 L HN 0.279 nan 8.230 nan 0.000 0.435 22 L N 0.253 121.232 121.223 -0.406 0.000 2.189 22 L HA -0.187 4.153 4.340 -0.000 0.000 0.214 22 L C 2.488 179.252 176.870 -0.177 0.000 1.097 22 L CA 1.779 56.512 54.840 -0.178 0.000 0.764 22 L CB -0.526 41.571 42.059 0.064 0.000 0.900 22 L HN 0.233 nan 8.230 nan 0.000 0.436 23 A N -1.532 121.173 122.820 -0.193 0.000 1.935 23 A HA -0.113 4.207 4.320 -0.000 0.000 0.214 23 A C 2.197 179.687 177.584 -0.157 0.000 1.178 23 A CA 1.032 53.007 52.037 -0.103 0.000 0.640 23 A CB -0.351 18.614 19.000 -0.058 0.000 0.825 23 A HN 0.252 nan 8.150 nan 0.000 0.447 24 K N -0.280 119.935 120.400 -0.308 0.000 2.515 24 K HA 0.069 4.389 4.320 -0.000 0.000 0.196 24 K C 0.680 177.200 176.600 -0.134 0.000 1.038 24 K CA 0.950 57.088 56.287 -0.248 0.000 0.967 24 K CB -0.706 31.617 32.500 -0.295 0.000 0.780 24 K HN 0.604 nan 8.250 nan 0.000 0.483 25 F N -1.334 118.605 119.950 -0.018 0.000 2.721 25 F HA 0.023 4.550 4.527 -0.000 0.000 0.301 25 F C 1.802 177.576 175.800 -0.043 0.000 1.096 25 F CA -0.165 57.808 58.000 -0.045 0.000 1.308 25 F CB 0.284 39.238 39.000 -0.077 0.000 1.086 25 F HN -0.099 nan 8.300 nan 0.000 0.587 26 V N -1.432 118.537 119.914 0.092 0.000 2.488 26 V HA -0.184 3.935 4.120 -0.000 0.000 0.246 26 V C 1.462 177.570 176.094 0.024 0.000 1.046 26 V CA 2.103 64.419 62.300 0.027 0.000 1.053 26 V CB -0.848 30.962 31.823 -0.022 0.000 0.679 26 V HN 0.284 nan 8.190 nan 0.000 0.458 27 N N 0.586 119.304 118.700 0.030 0.000 2.166 27 N HA -0.078 4.661 4.740 -0.000 0.000 0.186 27 N C 1.770 177.304 175.510 0.041 0.000 1.019 27 N CA 1.619 54.685 53.050 0.026 0.000 0.856 27 N CB -0.196 38.301 38.487 0.017 0.000 0.993 27 N HN 0.416 nan 8.380 nan 0.000 0.426 28 I N 0.727 121.341 120.570 0.073 0.000 2.315 28 I HA -0.142 4.028 4.170 -0.000 0.000 0.248 28 I C 1.585 177.724 176.117 0.036 0.000 1.117 28 I CA 1.251 62.593 61.300 0.070 0.000 1.404 28 I CB -0.774 37.287 38.000 0.103 0.000 1.071 28 I HN 0.221 nan 8.210 nan 0.000 0.419 29 L N -0.080 121.160 121.223 0.028 0.000 2.611 29 L HA 0.150 4.490 4.340 -0.000 0.000 0.229 29 L C 1.132 178.002 176.870 -0.000 0.000 1.137 29 L CA -0.194 54.649 54.840 0.006 0.000 0.901 29 L CB -0.090 41.967 42.059 -0.003 0.000 1.098 29 L HN 0.182 nan 8.230 nan 0.000 0.456 30 M N 1.664 121.267 119.600 0.004 0.000 2.327 30 M HA 0.083 4.563 4.480 -0.000 0.000 0.353 30 M C -0.820 175.478 176.300 -0.003 0.000 1.539 30 M CA 0.678 55.977 55.300 -0.001 0.000 1.039 30 M CB 0.623 33.225 32.600 0.003 0.000 1.967 30 M HN -0.050 nan 8.290 nan 0.000 0.459 31 V N 7.021 126.931 119.914 -0.008 0.000 2.577 31 V HA 0.382 4.502 4.120 -0.000 0.000 0.303 31 V C -0.642 175.447 176.094 -0.007 0.000 1.042 31 V CA -0.186 62.109 62.300 -0.008 0.000 0.872 31 V CB 1.752 33.569 31.823 -0.011 0.000 0.998 31 V HN 1.068 nan 8.190 nan 0.000 0.423 32 D N 4.255 124.653 120.400 -0.005 0.000 3.077 32 D HA -0.185 4.455 4.640 -0.000 0.000 0.212 32 D C 1.088 177.387 176.300 -0.002 0.000 1.125 32 D CA 1.446 55.444 54.000 -0.003 0.000 0.970 32 D CB -1.449 39.348 40.800 -0.004 0.000 1.110 32 D HN 1.860 nan 8.370 nan 0.000 0.419 33 G N 0.477 109.276 108.800 -0.002 0.000 2.176 33 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.253 33 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.253 33 G C 0.183 175.082 174.900 -0.002 0.000 0.979 33 G CA 0.865 45.965 45.100 -0.001 0.000 0.641 33 G HN 0.640 nan 8.290 nan 0.000 0.530 34 K N 0.225 120.622 120.400 -0.005 0.000 2.316 34 K HA 0.636 4.956 4.320 -0.000 0.000 0.251 34 K C 1.279 177.871 176.600 -0.013 0.000 0.934 34 K CA -0.886 55.397 56.287 -0.007 0.000 0.802 34 K CB 0.912 33.407 32.500 -0.007 0.000 1.171 34 K HN -0.024 nan 8.250 nan 0.000 0.426 35 K N 0.711 121.103 120.400 -0.013 0.000 2.228 35 K HA -0.028 4.291 4.320 -0.000 0.000 0.202 35 K C 1.454 178.033 176.600 -0.035 0.000 1.051 35 K CA 0.860 57.134 56.287 -0.021 0.000 0.960 35 K CB 0.203 32.694 32.500 -0.014 0.000 0.743 35 K HN 0.511 nan 8.250 nan 0.000 0.458 36 S N 0.916 116.600 115.700 -0.027 0.000 2.361 36 S HA -0.151 4.319 4.470 -0.000 0.000 0.214 36 S C 2.145 176.716 174.600 -0.048 0.000 1.034 36 S CA 2.195 60.377 58.200 -0.031 0.000 1.025 36 S CB -0.763 62.429 63.200 -0.015 0.000 0.996 36 S HN 0.495 nan 8.310 nan 0.000 0.422 37 T N 1.490 116.023 114.554 -0.035 0.000 2.869 37 T HA -0.032 4.318 4.350 -0.000 0.000 0.270 37 T C 1.752 176.421 174.700 -0.052 0.000 1.082 37 T CA 1.093 63.172 62.100 -0.036 0.000 1.123 37 T CB -0.573 68.282 68.868 -0.021 0.000 0.856 37 T HN 0.398 nan 8.240 nan 0.000 0.499 38 A N 2.079 124.863 122.820 -0.060 0.000 1.873 38 A HA -0.076 4.244 4.320 -0.000 0.000 0.215 38 A C 2.339 179.842 177.584 -0.135 0.000 1.186 38 A CA 1.450 53.444 52.037 -0.071 0.000 0.616 38 A CB -0.617 18.352 19.000 -0.052 0.000 0.823 38 A HN 0.600 nan 8.150 nan 0.000 0.442 39 E N 0.169 120.243 120.200 -0.210 0.000 2.204 39 E HA -0.095 4.255 4.350 -0.000 0.000 0.194 39 E C 2.237 178.447 176.600 -0.651 0.000 0.989 39 E CA 0.957 57.072 56.400 -0.476 0.000 0.824 39 E CB -0.099 29.350 29.700 -0.417 0.000 0.756 39 E HN 0.633 nan 8.360 nan 0.000 0.477 40 S N 1.669 117.194 115.700 -0.292 0.000 2.398 40 S HA -0.233 4.237 4.470 -0.000 0.000 0.220 40 S C 2.256 176.805 174.600 -0.085 0.000 1.038 40 S CA 1.661 59.783 58.200 -0.129 0.000 1.080 40 S CB -0.663 62.506 63.200 -0.052 0.000 1.039 40 S HN 0.419 nan 8.310 nan 0.000 0.419 41 I N 0.964 121.493 120.570 -0.067 0.000 2.185 41 I HA -0.177 3.993 4.170 -0.000 0.000 0.246 41 I C 2.069 178.171 176.117 -0.025 0.000 1.088 41 I CA 1.448 62.730 61.300 -0.030 0.000 1.347 41 I CB -1.127 36.858 38.000 -0.025 0.000 1.041 41 I HN 0.090 nan 8.210 nan 0.000 0.415 42 V N 1.048 120.914 119.914 -0.081 0.000 2.277 42 V HA -0.328 3.792 4.120 -0.000 0.000 0.253 42 V C 2.572 178.745 176.094 0.133 0.000 1.067 42 V CA 2.364 64.653 62.300 -0.017 0.000 1.047 42 V CB -1.135 30.644 31.823 -0.073 0.000 0.649 42 V HN 0.441 nan 8.190 nan 0.000 0.447 43 Y N 0.318 120.632 120.300 0.023 0.000 2.286 43 Y HA -0.027 4.522 4.550 -0.000 0.000 0.293 43 Y C 2.838 178.751 175.900 0.022 0.000 1.124 43 Y CA 0.636 58.751 58.100 0.024 0.000 1.178 43 Y CB -1.261 37.267 38.460 0.112 0.000 1.010 43 Y HN 0.205 nan 8.280 nan 0.000 0.536 44 S N 0.079 115.885 115.700 0.176 0.000 2.400 44 S HA -0.195 4.274 4.470 -0.000 0.000 0.232 44 S C 2.170 176.814 174.600 0.073 0.000 1.025 44 S CA 1.311 59.574 58.200 0.105 0.000 0.993 44 S CB -0.384 62.856 63.200 0.065 0.000 0.808 44 S HN 0.487 nan 8.310 nan 0.000 0.478 45 A N 0.368 123.228 122.820 0.066 0.000 2.063 45 A HA 0.324 4.643 4.320 -0.000 0.000 0.211 45 A C 1.872 179.490 177.584 0.056 0.000 1.177 45 A CA 0.100 52.166 52.037 0.048 0.000 0.759 45 A CB -0.395 18.624 19.000 0.031 0.000 0.857 45 A HN 0.362 nan 8.150 nan 0.000 0.468 46 L N 0.405 121.666 121.223 0.063 0.000 2.043 46 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 46 L C 2.083 178.959 176.870 0.009 0.000 1.075 46 L CA 2.369 57.228 54.840 0.032 0.000 0.752 46 L CB -0.338 41.690 42.059 -0.052 0.000 0.891 46 L HN 0.393 nan 8.230 nan 0.000 0.432 47 E N -1.194 119.022 120.200 0.026 0.000 2.107 47 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 47 E C 2.121 178.739 176.600 0.029 0.000 0.982 47 E CA 1.491 57.908 56.400 0.029 0.000 0.809 47 E CB -0.904 28.826 29.700 0.050 0.000 0.756 47 E HN 0.498 nan 8.360 nan 0.000 0.459 48 T N 2.562 117.137 114.554 0.035 0.000 2.665 48 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 48 T C 2.161 176.879 174.700 0.029 0.000 1.035 48 T CA 1.241 63.359 62.100 0.031 0.000 1.151 48 T CB -0.346 68.541 68.868 0.032 0.000 0.862 48 T HN 0.081 nan 8.240 nan 0.000 0.438 49 L N 0.715 121.960 121.223 0.036 0.000 2.056 49 L HA -0.037 4.303 4.340 -0.000 0.000 0.207 49 L C 3.073 179.949 176.870 0.010 0.000 1.078 49 L CA 1.103 55.964 54.840 0.035 0.000 0.749 49 L CB -0.726 41.372 42.059 0.065 0.000 0.901 49 L HN 0.237 nan 8.230 nan 0.000 0.433 50 A N -0.442 122.380 122.820 0.004 0.000 1.940 50 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 50 A C 2.323 179.909 177.584 0.003 0.000 1.176 50 A CA 1.923 53.959 52.037 -0.003 0.000 0.631 50 A CB -0.525 18.474 19.000 -0.001 0.000 0.814 50 A HN 0.489 nan 8.150 nan 0.000 0.446 51 Q N 0.780 120.586 119.800 0.010 0.000 2.049 51 Q HA -0.187 4.153 4.340 -0.000 0.000 0.198 51 Q C 2.210 178.214 176.000 0.006 0.000 0.971 51 Q CA 1.900 57.709 55.803 0.010 0.000 0.833 51 Q CB -0.413 28.333 28.738 0.015 0.000 0.896 51 Q HN 0.816 nan 8.270 nan 0.000 0.434 52 R N -0.292 120.212 120.500 0.006 0.000 2.280 52 R HA 0.105 4.445 4.340 -0.000 0.000 0.207 52 R C -0.064 176.233 176.300 -0.004 0.000 1.043 52 R CA 0.740 56.842 56.100 0.004 0.000 1.006 52 R CB 0.152 30.456 30.300 0.007 0.000 0.885 52 R HN -0.054 nan 8.270 nan 0.000 0.467 53 S N -0.027 115.668 115.700 -0.008 0.000 2.511 53 S HA 0.281 4.751 4.470 -0.000 0.000 0.233 53 S C 0.221 174.809 174.600 -0.021 0.000 1.104 53 S CA -0.517 57.671 58.200 -0.020 0.000 1.129 53 S CB 1.720 64.899 63.200 -0.035 0.000 1.159 53 S HN 0.393 nan 8.310 nan 0.000 0.451 54 G N 2.369 111.160 108.800 -0.016 0.000 2.448 54 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.218 54 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.218 54 G C 0.768 175.658 174.900 -0.017 0.000 1.135 54 G CA 0.499 45.592 45.100 -0.012 0.000 0.784 54 G HN 0.525 nan 8.290 nan 0.000 0.543 55 K N 0.693 121.077 120.400 -0.026 0.000 2.179 55 K HA 0.370 4.690 4.320 -0.000 0.000 0.238 55 K C -0.174 176.396 176.600 -0.051 0.000 1.033 55 K CA -0.542 55.724 56.287 -0.033 0.000 0.926 55 K CB -0.005 32.474 32.500 -0.035 0.000 1.151 55 K HN -0.087 nan 8.250 nan 0.000 0.492 56 S N 1.666 117.327 115.700 -0.064 0.000 2.546 56 S HA -0.032 4.438 4.470 -0.000 0.000 0.290 56 S C 0.731 175.244 174.600 -0.144 0.000 1.290 56 S CA -0.298 57.843 58.200 -0.097 0.000 1.069 56 S CB 0.091 63.230 63.200 -0.101 0.000 0.846 56 S HN 0.659 nan 8.310 nan 0.000 0.495 57 E N 2.710 122.790 120.200 -0.200 0.000 2.558 57 E HA 0.135 4.484 4.350 -0.000 0.000 0.205 57 E C 0.363 176.565 176.600 -0.662 0.000 1.006 57 E CA 0.042 56.276 56.400 -0.276 0.000 0.961 57 E CB -0.283 29.326 29.700 -0.151 0.000 1.044 57 E HN 0.633 nan 8.360 nan 0.000 0.465 58 L N 0.222 121.057 121.223 -0.647 0.000 2.556 58 L HA 0.177 4.517 4.340 -0.000 0.000 0.226 58 L C 1.246 177.761 176.870 -0.592 0.000 1.089 58 L CA 0.197 54.558 54.840 -0.798 0.000 0.864 58 L CB 0.294 42.184 42.059 -0.282 0.000 1.067 58 L HN -0.098 nan 8.230 nan 0.000 0.477 59 E N 0.654 120.622 120.200 -0.388 0.000 2.444 59 E HA 0.204 4.554 4.350 -0.000 0.000 0.191 59 E C 1.110 177.611 176.600 -0.165 0.000 1.041 59 E CA 0.181 56.461 56.400 -0.199 0.000 0.883 59 E CB 0.872 30.499 29.700 -0.121 0.000 1.024 59 E HN 0.261 nan 8.360 nan 0.000 0.470 60 A N -0.234 122.419 122.820 -0.278 0.000 2.535 60 A HA 0.314 4.634 4.320 -0.000 0.000 0.273 60 A C 0.615 178.310 177.584 0.184 0.000 1.267 60 A CA -0.153 51.845 52.037 -0.065 0.000 0.940 60 A CB -0.003 18.960 19.000 -0.062 0.000 1.101 60 A HN -0.008 nan 8.150 nan 0.000 0.521 61 F N -0.999 118.934 119.950 -0.029 0.000 2.495 61 F HA 0.194 4.721 4.527 -0.000 0.000 0.271 61 F C 2.100 177.872 175.800 -0.047 0.000 0.889 61 F CA 0.103 58.069 58.000 -0.055 0.000 1.129 61 F CB -0.983 37.989 39.000 -0.048 0.000 1.169 61 F HN 0.275 nan 8.300 nan 0.000 0.781 62 E N 1.562 121.871 120.200 0.182 0.000 2.082 62 E HA -0.219 4.131 4.350 -0.000 0.000 0.215 62 E C 2.195 178.817 176.600 0.037 0.000 1.048 62 E CA 2.465 58.909 56.400 0.075 0.000 0.869 62 E CB -0.570 29.148 29.700 0.030 0.000 0.773 62 E HN 0.127 nan 8.360 nan 0.000 0.466 63 V N 1.609 121.537 119.914 0.023 0.000 2.252 63 V HA -0.320 3.800 4.120 -0.000 0.000 0.249 63 V C 2.740 178.851 176.094 0.028 0.000 1.056 63 V CA 2.447 64.757 62.300 0.017 0.000 1.022 63 V CB -1.196 30.632 31.823 0.008 0.000 0.641 63 V HN 0.510 nan 8.190 nan 0.000 0.445 64 A N -0.741 122.105 122.820 0.044 0.000 1.948 64 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 64 A C 2.095 179.714 177.584 0.058 0.000 1.177 64 A CA 2.073 54.143 52.037 0.055 0.000 0.636 64 A CB -0.442 18.602 19.000 0.072 0.000 0.815 64 A HN 0.559 nan 8.150 nan 0.000 0.449 65 L N -1.432 119.804 121.223 0.022 0.000 2.664 65 L HA 0.163 4.502 4.340 -0.000 0.000 0.233 65 L C 1.006 177.840 176.870 -0.060 0.000 1.113 65 L CA 0.106 54.919 54.840 -0.045 0.000 0.896 65 L CB 0.260 42.224 42.059 -0.159 0.000 1.163 65 L HN 0.175 nan 8.230 nan 0.000 0.497 66 E N -0.501 119.693 120.200 -0.010 0.000 2.603 66 E HA 0.145 4.495 4.350 -0.000 0.000 0.211 66 E C 0.631 177.249 176.600 0.030 0.000 0.995 66 E CA 0.005 56.405 56.400 -0.000 0.000 0.990 66 E CB 0.380 30.077 29.700 -0.006 0.000 1.036 66 E HN 0.326 nan 8.360 nan 0.000 0.475 67 N N 0.492 119.219 118.700 0.046 0.000 2.290 67 N HA -0.024 4.715 4.740 -0.000 0.000 0.179 67 N C 0.713 176.290 175.510 0.112 0.000 1.016 67 N CA 0.458 53.541 53.050 0.054 0.000 0.871 67 N CB 0.523 39.033 38.487 0.038 0.000 0.987 67 N HN -0.032 nan 8.380 nan 0.000 0.431 68 V N 3.156 123.170 119.914 0.168 0.000 2.427 68 V HA 0.232 4.352 4.120 -0.000 0.000 0.268 68 V C 0.370 176.623 176.094 0.265 0.000 1.046 68 V CA -0.180 62.297 62.300 0.296 0.000 0.970 68 V CB 0.747 32.817 31.823 0.411 0.000 1.001 68 V HN 0.094 nan 8.190 nan 0.000 0.476 69 R N 4.799 125.461 120.500 0.271 0.000 2.415 69 R HA 0.398 4.738 4.340 -0.000 0.000 0.292 69 R C -2.827 173.523 176.300 0.084 0.000 1.295 69 R CA -1.850 54.352 56.100 0.169 0.000 1.137 69 R CB 1.551 31.950 30.300 0.165 0.000 1.135 69 R HN 0.459 nan 8.270 nan 0.000 0.560 70 P HA 0.162 nan 4.420 nan 0.000 0.269 70 P C 0.591 177.890 177.300 -0.001 0.000 1.215 70 P CA 0.242 63.364 63.100 0.037 0.000 0.780 70 P CB 0.960 32.738 31.700 0.129 0.000 0.898 71 T N -0.589 113.942 114.554 -0.038 0.000 3.270 71 T HA 0.135 4.484 4.350 -0.000 0.000 0.279 71 T C -0.363 174.319 174.700 -0.030 0.000 0.857 71 T CA 0.124 62.204 62.100 -0.033 0.000 0.849 71 T CB 0.077 68.917 68.868 -0.047 0.000 1.241 71 T HN 0.040 nan 8.240 nan 0.000 0.663 72 V N 3.284 123.177 119.914 -0.035 0.000 2.483 72 V HA 0.860 4.980 4.120 -0.000 0.000 0.295 72 V C -0.430 175.656 176.094 -0.012 0.000 1.035 72 V CA -0.604 61.681 62.300 -0.025 0.000 0.896 72 V CB 1.592 33.392 31.823 -0.039 0.000 0.986 72 V HN 0.665 nan 8.190 nan 0.000 0.447 73 E N 3.256 123.458 120.200 0.002 0.000 2.447 73 E HA 0.734 5.083 4.350 -0.000 0.000 0.279 73 E C -1.930 174.683 176.600 0.022 0.000 1.053 73 E CA -0.805 55.600 56.400 0.008 0.000 0.840 73 E CB 1.988 31.694 29.700 0.010 0.000 1.409 73 E HN 0.254 nan 8.360 nan 0.000 0.461 74 V N 0.589 120.518 119.914 0.025 0.000 2.577 74 V HA 0.608 4.728 4.120 -0.000 0.000 0.303 74 V C -0.095 176.021 176.094 0.036 0.000 1.042 74 V CA -0.688 61.635 62.300 0.038 0.000 0.872 74 V CB 1.288 33.133 31.823 0.036 0.000 0.998 74 V HN 0.781 nan 8.190 nan 0.000 0.423 75 K N 2.146 122.573 120.400 0.046 0.000 1.841 75 K HA 0.896 5.216 4.320 -0.000 0.000 0.259 75 K C -0.642 175.986 176.600 0.046 0.000 0.999 75 K CA -0.145 56.167 56.287 0.041 0.000 1.053 75 K CB 2.104 34.629 32.500 0.042 0.000 2.249 75 K HN 0.914 nan 8.250 nan 0.000 0.894 76 S N -0.035 115.692 115.700 0.045 0.000 2.614 76 S HA 0.578 5.048 4.470 -0.000 0.000 0.280 76 S C -1.531 173.093 174.600 0.039 0.000 1.111 76 S CA -1.207 57.021 58.200 0.046 0.000 0.847 76 S CB 1.670 64.888 63.200 0.030 0.000 1.079 76 S HN 0.483 nan 8.310 nan 0.000 0.452 77 R N 0.206 120.731 120.500 0.042 0.000 2.710 77 R HA 0.494 4.834 4.340 -0.000 0.000 0.270 77 R C -0.909 175.399 176.300 0.013 0.000 1.021 77 R CA -0.843 55.274 56.100 0.029 0.000 0.889 77 R CB 1.903 32.230 30.300 0.047 0.000 1.243 77 R HN 0.877 nan 8.270 nan 0.000 0.464 78 R N 0.444 120.933 120.500 -0.017 0.000 2.543 78 R HA 0.437 4.777 4.340 -0.000 0.000 0.277 78 R C -0.755 175.542 176.300 -0.006 0.000 1.074 78 R CA 0.067 56.135 56.100 -0.052 0.000 1.076 78 R CB 0.588 30.854 30.300 -0.056 0.000 0.993 78 R HN 0.305 nan 8.270 nan 0.000 0.459 79 V N 3.085 122.991 119.914 -0.014 0.000 2.716 79 V HA 0.293 4.413 4.120 -0.000 0.000 0.284 79 V C 0.403 176.539 176.094 0.070 0.000 1.129 79 V CA -0.209 62.138 62.300 0.078 0.000 0.926 79 V CB 1.524 33.467 31.823 0.199 0.000 1.051 79 V HN 1.034 nan 8.190 nan 0.000 0.458 80 G N 2.698 111.522 108.800 0.041 0.000 2.153 80 G HA2 0.088 4.048 3.960 -0.000 0.000 0.252 80 G HA3 0.088 4.048 3.960 -0.000 0.000 0.252 80 G C 1.297 176.193 174.900 -0.006 0.000 0.994 80 G CA 1.117 46.237 45.100 0.033 0.000 0.698 80 G HN 2.502 nan 8.290 nan 0.000 0.521 81 G N -2.437 106.335 108.800 -0.046 0.000 2.213 81 G HA2 0.021 3.981 3.960 -0.000 0.000 0.236 81 G HA3 0.021 3.981 3.960 -0.000 0.000 0.236 81 G C 0.273 175.092 174.900 -0.135 0.000 0.991 81 G CA 0.588 45.648 45.100 -0.068 0.000 0.629 81 G HN 1.756 nan 8.290 nan 0.000 0.517 82 S N 0.925 116.476 115.700 -0.248 0.000 2.482 82 S HA 0.701 5.171 4.470 -0.000 0.000 0.303 82 S C 0.254 174.440 174.600 -0.690 0.000 1.091 82 S CA -0.097 57.814 58.200 -0.480 0.000 1.057 82 S CB 1.948 64.775 63.200 -0.622 0.000 1.031 82 S HN 0.434 nan 8.310 nan 0.000 0.485 83 T N 2.914 117.153 114.554 -0.525 0.000 2.882 83 T HA 0.481 4.831 4.350 -0.000 0.000 0.287 83 T C -0.957 173.365 174.700 -0.630 0.000 1.014 83 T CA 0.048 61.903 62.100 -0.408 0.000 1.049 83 T CB 0.143 68.902 68.868 -0.182 0.000 1.001 83 T HN 0.516 nan 8.240 nan 0.000 0.525 84 Y N -0.306 119.973 120.300 -0.034 0.000 2.544 84 Y HA 0.344 4.894 4.550 -0.000 0.000 0.342 84 Y C -0.081 175.796 175.900 -0.039 0.000 1.062 84 Y CA -1.447 56.624 58.100 -0.049 0.000 1.023 84 Y CB 1.882 40.292 38.460 -0.084 0.000 1.308 84 Y HN 0.328 nan 8.280 nan 0.000 0.457 85 Q N 2.179 122.061 119.800 0.137 0.000 2.325 85 Q HA 0.282 4.622 4.340 -0.000 0.000 0.256 85 Q C -1.195 174.845 176.000 0.067 0.000 1.142 85 Q CA 0.012 55.861 55.803 0.076 0.000 0.902 85 Q CB 0.173 28.942 28.738 0.051 0.000 1.350 85 Q HN 0.454 nan 8.270 nan 0.000 0.449 86 V N 7.531 127.492 119.914 0.079 0.000 2.432 86 V HA 0.399 4.519 4.120 -0.000 0.000 0.275 86 V C -2.062 174.115 176.094 0.138 0.000 1.043 86 V CA -1.874 60.488 62.300 0.102 0.000 0.925 86 V CB 1.367 33.267 31.823 0.128 0.000 0.985 86 V HN 0.691 nan 8.190 nan 0.000 0.466 87 P HA 0.387 nan 4.420 nan 0.000 0.278 87 P C -1.091 176.322 177.300 0.189 0.000 1.238 87 P CA -0.201 63.006 63.100 0.178 0.000 0.794 87 P CB 1.028 32.845 31.700 0.196 0.000 0.955 88 V N 1.573 121.539 119.914 0.088 0.000 2.577 88 V HA 0.278 4.398 4.120 -0.000 0.000 0.303 88 V C 0.254 176.350 176.094 0.003 0.000 1.042 88 V CA -0.887 61.443 62.300 0.050 0.000 0.872 88 V CB 1.490 33.345 31.823 0.053 0.000 0.998 88 V HN 0.533 nan 8.190 nan 0.000 0.423 89 E N 2.671 122.849 120.200 -0.037 0.000 2.438 89 E HA 0.281 4.631 4.350 -0.000 0.000 0.261 89 E C -1.036 175.555 176.600 -0.016 0.000 1.103 89 E CA -0.184 56.190 56.400 -0.044 0.000 0.959 89 E CB 1.245 30.897 29.700 -0.081 0.000 0.958 89 E HN 0.492 nan 8.360 nan 0.000 0.447 90 V N 3.836 123.744 119.914 -0.009 0.000 2.483 90 V HA 0.253 4.373 4.120 -0.000 0.000 0.295 90 V C -0.079 176.018 176.094 0.006 0.000 1.035 90 V CA -0.651 61.653 62.300 0.007 0.000 0.896 90 V CB 1.414 33.251 31.823 0.022 0.000 0.986 90 V HN 0.739 nan 8.190 nan 0.000 0.447 91 R N 4.534 125.039 120.500 0.009 0.000 2.623 91 R HA 0.207 4.547 4.340 -0.000 0.000 0.271 91 R C -2.152 174.154 176.300 0.011 0.000 1.043 91 R CA -0.945 55.160 56.100 0.007 0.000 1.083 91 R CB -0.158 30.146 30.300 0.008 0.000 0.974 91 R HN 0.356 nan 8.270 nan 0.000 0.436 92 P HA -0.144 nan 4.420 nan 0.000 0.221 92 P C 1.369 178.673 177.300 0.008 0.000 1.150 92 P CA 0.421 63.527 63.100 0.010 0.000 0.800 92 P CB 0.135 31.839 31.700 0.007 0.000 0.787 93 V N 0.254 120.172 119.914 0.006 0.000 2.343 93 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 93 V C 2.417 178.513 176.094 0.004 0.000 1.051 93 V CA 1.954 64.255 62.300 0.003 0.000 1.036 93 V CB -0.618 31.207 31.823 0.003 0.000 0.654 93 V HN -0.056 nan 8.190 nan 0.000 0.451 94 R N -0.748 119.761 120.500 0.014 0.000 2.193 94 R HA 0.016 4.356 4.340 -0.000 0.000 0.213 94 R C 2.414 178.733 176.300 0.031 0.000 1.055 94 R CA 0.776 56.889 56.100 0.023 0.000 0.995 94 R CB -0.160 30.161 30.300 0.035 0.000 0.893 94 R HN 0.538 nan 8.270 nan 0.000 0.459 95 R N 0.566 121.085 120.500 0.032 0.000 2.097 95 R HA -0.171 4.169 4.340 -0.000 0.000 0.236 95 R C 1.811 178.086 176.300 -0.041 0.000 1.135 95 R CA 1.872 57.994 56.100 0.036 0.000 0.934 95 R CB -0.746 29.580 30.300 0.044 0.000 0.846 95 R HN 0.318 nan 8.270 nan 0.000 0.431 96 N N 1.279 119.947 118.700 -0.054 0.000 2.023 96 N HA -0.282 4.458 4.740 -0.000 0.000 0.200 96 N C 1.894 177.327 175.510 -0.128 0.000 1.048 96 N CA 1.975 54.971 53.050 -0.090 0.000 0.872 96 N CB -0.974 37.487 38.487 -0.043 0.000 1.070 96 N HN 0.303 nan 8.380 nan 0.000 0.441 97 A N 1.575 124.354 122.820 -0.070 0.000 1.915 97 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 97 A C 2.575 180.109 177.584 -0.082 0.000 1.198 97 A CA 1.645 53.653 52.037 -0.049 0.000 0.647 97 A CB -1.029 17.965 19.000 -0.009 0.000 0.825 97 A HN 0.293 nan 8.150 nan 0.000 0.456 98 L N -1.317 119.852 121.223 -0.089 0.000 2.005 98 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 98 L C 3.177 179.651 176.870 -0.659 0.000 1.072 98 L CA 1.168 55.975 54.840 -0.055 0.000 0.744 98 L CB -0.605 41.601 42.059 0.244 0.000 0.895 98 L HN 0.466 nan 8.230 nan 0.000 0.433 99 A N -0.154 122.054 122.820 -1.020 0.000 1.877 99 A HA -0.256 4.064 4.320 -0.000 0.000 0.216 99 A C 2.212 179.180 177.584 -1.027 0.000 1.186 99 A CA 1.936 52.884 52.037 -1.816 0.000 0.620 99 A CB -0.548 17.788 19.000 -1.107 0.000 0.822 99 A HN 0.340 nan 8.150 nan 0.000 0.443 100 M N -0.130 119.186 119.600 -0.474 0.000 2.106 100 M HA -0.239 4.240 4.480 -0.000 0.000 0.259 100 M C 2.143 178.309 176.300 -0.224 0.000 1.068 100 M CA 2.045 57.212 55.300 -0.220 0.000 1.100 100 M CB -0.517 32.119 32.600 0.060 0.000 1.351 100 M HN 0.391 nan 8.290 nan 0.000 0.404 101 R N -0.684 119.711 120.500 -0.176 0.000 2.073 101 R HA -0.153 4.186 4.340 -0.000 0.000 0.234 101 R C 2.058 178.350 176.300 -0.014 0.000 1.134 101 R CA 1.629 57.709 56.100 -0.033 0.000 0.952 101 R CB -0.731 29.613 30.300 0.073 0.000 0.850 101 R HN 0.411 nan 8.270 nan 0.000 0.433 102 W N 1.275 122.535 121.300 -0.067 0.000 2.338 102 W HA -0.094 4.566 4.660 -0.000 0.000 0.304 102 W C 2.107 178.560 176.519 -0.110 0.000 1.212 102 W CA -0.104 57.200 57.345 -0.069 0.000 1.264 102 W CB -1.051 28.382 29.460 -0.045 0.000 1.142 102 W HN 0.086 nan 8.180 nan 0.000 0.512 103 I N 0.064 120.663 120.570 0.049 0.000 2.454 103 I HA -0.263 3.907 4.170 -0.000 0.000 0.254 103 I C 1.656 177.687 176.117 -0.143 0.000 1.156 103 I CA 1.173 62.436 61.300 -0.063 0.000 1.433 103 I CB 0.042 37.953 38.000 -0.148 0.000 1.082 103 I HN -0.256 nan 8.210 nan 0.000 0.432 104 V N -0.197 119.597 119.914 -0.200 0.000 2.949 104 V HA -0.050 4.070 4.120 -0.000 0.000 0.245 104 V C 2.026 178.067 176.094 -0.089 0.000 1.086 104 V CA 0.743 62.913 62.300 -0.216 0.000 1.097 104 V CB -0.457 31.172 31.823 -0.323 0.000 0.762 104 V HN 0.327 nan 8.190 nan 0.000 0.470 105 E N 1.663 121.843 120.200 -0.033 0.000 2.187 105 E HA -0.282 4.068 4.350 -0.000 0.000 0.199 105 E C 2.207 178.804 176.600 -0.005 0.000 1.004 105 E CA 1.557 57.960 56.400 0.006 0.000 0.813 105 E CB -0.327 29.404 29.700 0.052 0.000 0.736 105 E HN 0.614 nan 8.360 nan 0.000 0.468 106 A N 1.262 124.075 122.820 -0.012 0.000 2.121 106 A HA 0.102 4.421 4.320 -0.000 0.000 0.218 106 A C 1.381 178.951 177.584 -0.024 0.000 1.154 106 A CA 0.899 52.927 52.037 -0.015 0.000 0.679 106 A CB -0.242 18.751 19.000 -0.012 0.000 0.795 106 A HN 0.261 nan 8.150 nan 0.000 0.458 107 A N -1.736 121.064 122.820 -0.034 0.000 2.280 107 A HA 0.546 4.866 4.320 -0.000 0.000 0.268 107 A C 1.016 178.587 177.584 -0.022 0.000 1.111 107 A CA 0.057 52.075 52.037 -0.031 0.000 0.814 107 A CB 0.014 18.989 19.000 -0.042 0.000 1.093 107 A HN 0.865 nan 8.150 nan 0.000 0.498 108 R N -1.128 119.361 120.500 -0.018 0.000 3.209 108 R HA -0.161 4.179 4.340 -0.000 0.000 0.252 108 R C 0.088 176.381 176.300 -0.012 0.000 0.958 108 R CA 1.688 57.780 56.100 -0.013 0.000 0.651 108 R CB -2.066 28.227 30.300 -0.012 0.000 1.142 108 R HN 1.005 nan 8.270 nan 0.000 0.441 109 K N -1.790 118.603 120.400 -0.012 0.000 2.509 109 K HA 0.159 4.479 4.320 -0.000 0.000 0.168 109 K C 0.583 177.176 176.600 -0.010 0.000 1.582 109 K CA -0.198 56.083 56.287 -0.011 0.000 1.067 109 K CB 0.054 32.547 32.500 -0.012 0.000 1.432 109 K HN 0.171 nan 8.250 nan 0.000 0.541 110 R N 1.267 121.761 120.500 -0.010 0.000 2.317 110 R HA 0.144 4.484 4.340 -0.000 0.000 0.208 110 R C 0.659 176.955 176.300 -0.006 0.000 0.914 110 R CA 0.710 56.805 56.100 -0.009 0.000 1.060 110 R CB 0.629 30.924 30.300 -0.009 0.000 1.015 110 R HN 0.458 nan 8.270 nan 0.000 0.498 111 G N 1.352 110.148 108.800 -0.006 0.000 2.149 111 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.235 111 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.235 111 G C -0.357 174.541 174.900 -0.004 0.000 1.018 111 G CA 0.020 45.117 45.100 -0.005 0.000 0.728 111 G HN 0.285 nan 8.290 nan 0.000 0.508 112 D N -0.571 119.827 120.400 -0.004 0.000 2.478 112 D HA 0.370 5.009 4.640 -0.000 0.000 0.269 112 D C 1.276 177.574 176.300 -0.002 0.000 1.232 112 D CA -0.433 53.566 54.000 -0.002 0.000 1.059 112 D CB 0.642 41.441 40.800 -0.002 0.000 1.104 112 D HN -0.011 nan 8.370 nan 0.000 0.566 113 K N -0.064 120.336 120.400 -0.000 0.000 2.078 113 K HA 0.124 4.444 4.320 -0.000 0.000 0.203 113 K C 0.612 177.212 176.600 0.000 0.000 1.043 113 K CA 0.636 56.923 56.287 0.000 0.000 0.960 113 K CB -0.054 32.447 32.500 0.002 0.000 0.761 113 K HN 0.162 nan 8.250 nan 0.000 0.448 114 S N 0.387 116.087 115.700 0.001 0.000 2.570 114 S HA 0.308 4.777 4.470 -0.000 0.000 0.286 114 S C 0.687 175.287 174.600 -0.001 0.000 1.099 114 S CA -0.656 57.544 58.200 0.000 0.000 0.913 114 S CB 1.752 64.954 63.200 0.004 0.000 1.085 114 S HN -0.015 nan 8.310 nan 0.000 0.480 115 M N 1.177 120.774 119.600 -0.004 0.000 2.632 115 M HA 0.006 4.486 4.480 -0.000 0.000 0.256 115 M C 1.788 178.086 176.300 -0.004 0.000 1.080 115 M CA 0.546 55.841 55.300 -0.008 0.000 1.084 115 M CB -2.009 30.584 32.600 -0.012 0.000 1.439 115 M HN 0.809 nan 8.290 nan 0.000 0.509 116 A N 1.362 124.184 122.820 0.003 0.000 1.821 116 A HA -0.102 4.218 4.320 -0.000 0.000 0.215 116 A C 2.198 179.788 177.584 0.009 0.000 1.214 116 A CA 1.197 53.240 52.037 0.011 0.000 0.608 116 A CB -0.950 18.059 19.000 0.015 0.000 0.862 116 A HN 0.455 nan 8.150 nan 0.000 0.448 117 L N -0.645 120.583 121.223 0.007 0.000 2.081 117 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 117 L C 2.773 179.644 176.870 0.002 0.000 1.080 117 L CA 1.698 56.541 54.840 0.006 0.000 0.754 117 L CB -0.777 41.285 42.059 0.004 0.000 0.893 117 L HN 0.376 nan 8.230 nan 0.000 0.433 118 R N 0.622 121.120 120.500 -0.003 0.000 2.151 118 R HA -0.152 4.188 4.340 -0.000 0.000 0.220 118 R C 2.222 178.514 176.300 -0.012 0.000 1.120 118 R CA 1.475 57.569 56.100 -0.009 0.000 0.882 118 R CB -0.888 29.403 30.300 -0.015 0.000 0.806 118 R HN 0.193 nan 8.270 nan 0.000 0.440 119 L N 0.737 121.948 121.223 -0.020 0.000 2.349 119 L HA -0.190 4.150 4.340 -0.000 0.000 0.220 119 L C 2.439 179.303 176.870 -0.011 0.000 1.130 119 L CA 0.831 55.650 54.840 -0.035 0.000 0.791 119 L CB -0.558 41.475 42.059 -0.043 0.000 0.918 119 L HN 0.411 nan 8.230 nan 0.000 0.444 120 A N 0.503 123.328 122.820 0.008 0.000 1.832 120 A HA -0.123 4.196 4.320 -0.000 0.000 0.214 120 A C 2.038 179.639 177.584 0.029 0.000 1.242 120 A CA 1.238 53.291 52.037 0.026 0.000 0.603 120 A CB -0.551 18.463 19.000 0.023 0.000 0.902 120 A HN 0.356 nan 8.150 nan 0.000 0.455 121 N N 0.044 118.755 118.700 0.019 0.000 2.149 121 N HA -0.188 4.552 4.740 -0.000 0.000 0.188 121 N C 1.672 177.192 175.510 0.017 0.000 1.019 121 N CA 1.508 54.569 53.050 0.018 0.000 0.857 121 N CB -0.404 38.090 38.487 0.011 0.000 0.997 121 N HN 0.722 nan 8.380 nan 0.000 0.426 122 E N 0.876 121.080 120.200 0.007 0.000 2.017 122 E HA -0.072 4.278 4.350 -0.000 0.000 0.193 122 E C 1.913 178.519 176.600 0.010 0.000 0.997 122 E CA 0.737 57.136 56.400 -0.001 0.000 0.804 122 E CB -0.020 29.664 29.700 -0.026 0.000 0.757 122 E HN 0.251 nan 8.360 nan 0.000 0.448 123 L N 1.020 122.251 121.223 0.013 0.000 2.362 123 L HA -0.100 4.240 4.340 -0.000 0.000 0.219 123 L C 2.539 179.519 176.870 0.184 0.000 1.134 123 L CA 0.865 55.739 54.840 0.057 0.000 0.807 123 L CB -0.319 41.729 42.059 -0.017 0.000 0.927 123 L HN 0.194 nan 8.230 nan 0.000 0.447 124 S N -2.280 113.492 115.700 0.120 0.000 2.474 124 S HA -0.047 4.423 4.470 -0.000 0.000 0.235 124 S C 0.703 175.348 174.600 0.074 0.000 0.997 124 S CA 0.193 58.455 58.200 0.102 0.000 0.949 124 S CB -0.318 62.918 63.200 0.060 0.000 0.766 124 S HN 0.309 nan 8.310 nan 0.000 0.517 125 D N 1.005 121.446 120.400 0.070 0.000 2.283 125 D HA 0.578 5.218 4.640 -0.000 0.000 0.248 125 D C 0.352 176.688 176.300 0.061 0.000 1.072 125 D CA 0.235 54.265 54.000 0.049 0.000 0.929 125 D CB 1.709 42.532 40.800 0.039 0.000 1.182 125 D HN 0.321 nan 8.370 nan 0.000 0.433 126 A N 0.188 123.033 122.820 0.041 0.000 2.600 126 A HA 0.526 4.845 4.320 -0.000 0.000 0.252 126 A C 0.650 178.254 177.584 0.033 0.000 1.200 126 A CA 0.483 52.544 52.037 0.041 0.000 0.981 126 A CB 0.642 19.651 19.000 0.015 0.000 1.207 126 A HN 0.520 nan 8.150 nan 0.000 0.577 127 A N 0.235 123.073 122.820 0.030 0.000 2.381 127 A HA 0.322 4.641 4.320 -0.000 0.000 0.218 127 A C 0.158 177.753 177.584 0.019 0.000 2.810 127 A CA 0.630 52.681 52.037 0.023 0.000 1.564 127 A CB -0.157 18.850 19.000 0.013 0.000 0.368 127 A HN 0.428 nan 8.150 nan 0.000 0.558 128 E N 0.210 120.423 120.200 0.022 0.000 3.085 128 E HA 0.124 4.474 4.350 -0.000 0.000 0.179 128 E C -0.642 175.971 176.600 0.021 0.000 0.951 128 E CA -0.396 56.015 56.400 0.018 0.000 1.326 128 E CB -1.630 28.077 29.700 0.012 0.000 1.043 128 E HN 0.410 nan 8.360 nan 0.000 0.457 129 N N 1.613 120.330 118.700 0.029 0.000 2.189 129 N HA -0.092 4.648 4.740 -0.000 0.000 0.243 129 N C 0.468 175.991 175.510 0.023 0.000 1.235 129 N CA 0.839 53.908 53.050 0.032 0.000 0.843 129 N CB 0.531 39.044 38.487 0.043 0.000 1.089 129 N HN 0.143 nan 8.380 nan 0.000 0.454 130 K N -0.131 120.280 120.400 0.019 0.000 2.402 130 K HA 0.204 4.523 4.320 -0.000 0.000 0.204 130 K C 0.533 177.138 176.600 0.008 0.000 1.056 130 K CA -0.293 56.001 56.287 0.011 0.000 1.069 130 K CB 0.840 33.345 32.500 0.009 0.000 0.888 130 K HN 0.616 nan 8.250 nan 0.000 0.546 131 G N -0.831 107.978 108.800 0.015 0.000 2.552 131 G HA2 0.016 3.976 3.960 -0.000 0.000 0.324 131 G HA3 0.016 3.976 3.960 -0.000 0.000 0.324 131 G C 0.529 175.445 174.900 0.028 0.000 1.217 131 G CA -0.348 44.760 45.100 0.012 0.000 0.989 131 G HN -0.076 nan 8.290 nan 0.000 0.490 132 T N -0.225 114.349 114.554 0.032 0.000 2.946 132 T HA -0.103 4.247 4.350 -0.000 0.000 0.271 132 T C 2.503 177.241 174.700 0.064 0.000 1.104 132 T CA 2.250 64.366 62.100 0.026 0.000 1.114 132 T CB -0.487 68.385 68.868 0.007 0.000 0.867 132 T HN 0.661 nan 8.240 nan 0.000 0.513 133 A N 0.599 123.504 122.820 0.143 0.000 1.940 133 A HA -0.044 4.275 4.320 -0.000 0.000 0.219 133 A C 2.500 180.168 177.584 0.140 0.000 1.176 133 A CA 2.027 54.196 52.037 0.219 0.000 0.631 133 A CB -0.785 18.332 19.000 0.195 0.000 0.814 133 A HN 0.634 nan 8.150 nan 0.000 0.446 134 V N -2.430 117.531 119.914 0.079 0.000 2.788 134 V HA -0.064 4.056 4.120 -0.000 0.000 0.251 134 V C 1.701 177.818 176.094 0.037 0.000 1.068 134 V CA 1.732 64.066 62.300 0.056 0.000 1.090 134 V CB -0.768 31.075 31.823 0.035 0.000 0.710 134 V HN 0.503 nan 8.190 nan 0.000 0.467 135 K N 0.798 121.209 120.400 0.019 0.000 2.459 135 K HA 0.099 4.419 4.320 -0.000 0.000 0.193 135 K C 1.663 178.244 176.600 -0.032 0.000 1.030 135 K CA 0.583 56.865 56.287 -0.008 0.000 1.026 135 K CB -0.052 32.434 32.500 -0.022 0.000 0.809 135 K HN 0.468 nan 8.250 nan 0.000 0.504 136 K N 0.431 120.807 120.400 -0.040 0.000 2.354 136 K HA 0.127 4.447 4.320 -0.000 0.000 0.194 136 K C 1.746 178.347 176.600 0.001 0.000 1.038 136 K CA -0.084 56.145 56.287 -0.096 0.000 1.052 136 K CB 0.362 32.695 32.500 -0.278 0.000 0.861 136 K HN 0.025 nan 8.250 nan 0.000 0.535 137 R N 1.558 122.108 120.500 0.084 0.000 2.083 137 R HA -0.179 4.161 4.340 -0.000 0.000 0.237 137 R C 1.600 178.021 176.300 0.202 0.000 1.137 137 R CA 1.969 58.182 56.100 0.188 0.000 0.951 137 R CB -0.284 30.081 30.300 0.110 0.000 0.851 137 R HN 0.284 nan 8.270 nan 0.000 0.434 138 E N 0.484 120.737 120.200 0.088 0.000 2.461 138 E HA -0.100 4.250 4.350 -0.000 0.000 0.196 138 E C 0.159 176.783 176.600 0.039 0.000 1.129 138 E CA 0.913 57.349 56.400 0.059 0.000 0.902 138 E CB 0.104 29.820 29.700 0.027 0.000 0.963 138 E HN 0.306 nan 8.360 nan 0.000 0.503 139 D N -0.778 119.641 120.400 0.033 0.000 2.331 139 D HA 0.036 4.675 4.640 -0.000 0.000 0.300 139 D C 1.611 177.892 176.300 -0.032 0.000 1.090 139 D CA 0.300 54.293 54.000 -0.011 0.000 0.905 139 D CB 0.318 41.088 40.800 -0.049 0.000 1.600 139 D HN 0.158 nan 8.370 nan 0.000 0.511 140 V N 1.430 121.311 119.914 -0.056 0.000 2.358 140 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 140 V C 1.798 177.701 176.094 -0.318 0.000 1.047 140 V CA 1.784 63.955 62.300 -0.216 0.000 1.035 140 V CB -0.582 31.048 31.823 -0.322 0.000 0.658 140 V HN 0.190 nan 8.190 nan 0.000 0.452 141 H N -1.065 118.008 119.070 0.005 0.000 2.544 141 H HA 0.130 4.686 4.556 -0.000 0.000 0.269 141 H C 2.292 177.622 175.328 0.004 0.000 0.970 141 H CA 0.592 56.644 56.048 0.008 0.000 1.219 141 H CB 0.000 29.769 29.762 0.011 0.000 1.421 141 H HN 0.214 nan 8.280 nan 0.000 0.555 142 R N 0.273 120.824 120.500 0.086 0.000 2.062 142 R HA -0.127 4.213 4.340 -0.000 0.000 0.231 142 R C 2.107 178.419 176.300 0.020 0.000 1.136 142 R CA 1.209 57.337 56.100 0.047 0.000 0.948 142 R CB -0.073 30.246 30.300 0.032 0.000 0.845 142 R HN 0.212 nan 8.270 nan 0.000 0.430 143 M N 1.130 120.729 119.600 -0.002 0.000 2.180 143 M HA -0.102 4.377 4.480 -0.000 0.000 0.260 143 M C 0.477 176.772 176.300 -0.007 0.000 1.071 143 M CA 1.767 57.059 55.300 -0.012 0.000 1.096 143 M CB -1.030 31.552 32.600 -0.029 0.000 1.276 143 M HN 0.141 nan 8.290 nan 0.000 0.426 144 A N 1.816 124.621 122.820 -0.024 0.000 2.520 144 A HA 0.103 4.423 4.320 -0.000 0.000 0.245 144 A C 0.482 178.071 177.584 0.008 0.000 1.072 144 A CA 0.081 52.106 52.037 -0.019 0.000 0.761 144 A CB -0.141 18.826 19.000 -0.056 0.000 1.004 144 A HN 0.650 nan 8.150 nan 0.000 0.499 145 E N -0.302 119.906 120.200 0.012 0.000 2.513 145 E HA -0.275 4.075 4.350 -0.000 0.000 0.257 145 E C 0.460 177.074 176.600 0.023 0.000 1.098 145 E CA 1.307 57.719 56.400 0.020 0.000 0.752 145 E CB -2.018 27.692 29.700 0.016 0.000 1.324 145 E HN 1.545 nan 8.360 nan 0.000 0.403 146 A N -0.646 122.187 122.820 0.022 0.000 2.679 146 A HA 0.175 4.494 4.320 -0.000 0.000 0.168 146 A C 0.711 178.306 177.584 0.018 0.000 1.561 146 A CA 0.093 52.142 52.037 0.021 0.000 1.139 146 A CB 0.631 19.645 19.000 0.023 0.000 1.395 146 A HN 0.113 nan 8.150 nan 0.000 0.483 147 N N -0.435 118.275 118.700 0.017 0.000 2.127 147 N HA 0.110 4.850 4.740 -0.000 0.000 0.229 147 N C -0.736 174.786 175.510 0.020 0.000 1.374 147 N CA 0.004 53.063 53.050 0.015 0.000 0.763 147 N CB 0.915 39.407 38.487 0.009 0.000 1.269 147 N HN 0.400 nan 8.380 nan 0.000 0.516 148 K N 1.073 121.489 120.400 0.027 0.000 2.604 148 K HA 0.527 4.846 4.320 -0.000 0.000 0.247 148 K C 0.299 176.938 176.600 0.065 0.000 0.956 148 K CA -0.257 56.055 56.287 0.041 0.000 0.896 148 K CB 1.186 33.703 32.500 0.029 0.000 1.131 148 K HN -0.024 nan 8.250 nan 0.000 0.440 149 A N 4.793 127.662 122.820 0.082 0.000 2.209 149 A HA 0.093 4.413 4.320 -0.000 0.000 0.212 149 A C 0.111 177.806 177.584 0.185 0.000 1.158 149 A CA 0.651 52.740 52.037 0.088 0.000 0.742 149 A CB -0.202 18.824 19.000 0.043 0.000 0.790 149 A HN 0.698 nan 8.150 nan 0.000 0.472 150 F N -2.998 116.945 119.950 -0.011 0.000 2.711 150 F HA 0.561 5.088 4.527 -0.000 0.000 0.313 150 F C 0.306 176.103 175.800 -0.005 0.000 1.141 150 F CA -0.953 57.041 58.000 -0.012 0.000 0.941 150 F CB 0.577 39.568 39.000 -0.015 0.000 1.349 150 F HN 0.091 nan 8.300 nan 0.000 0.464 151 A N 0.000 122.513 122.820 -0.511 0.000 2.254 151 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 151 A CA 0.000 51.721 52.037 -0.526 0.000 0.836 151 A CB 0.000 18.631 19.000 -0.615 0.000 0.831 151 A HN 0.000 nan 8.150 nan 0.000 0.486