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 2yr2_1_B DATA FIRST_RESID 6 DATA SEQUENCE ENRIQIMSTI AKIYRAMSRE LNRRLGELNL SYLDFLVLRA TSDGPKTMAY DATA SEQUENCE LANRYFVTQS AITASVDKLE EMGLVVRVRD REDRRKILIE ITEKGLETFN DATA SEQUENCE KGIEIYKKLA NEVTGDLSED EVILVLDKIS KILKRIEEIS Q 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.604 176.600 0.007 0.000 1.382 6 E CA 0.000 56.404 56.400 0.006 0.000 0.976 6 E CB 0.000 29.703 29.700 0.005 0.000 0.812 7 N N 0.803 119.507 118.700 0.007 0.000 2.381 7 N HA -0.054 4.752 4.740 0.109 0.000 0.182 7 N C 1.179 176.695 175.510 0.009 0.000 1.025 7 N CA 0.893 53.948 53.050 0.008 0.000 0.888 7 N CB -0.137 38.355 38.487 0.008 0.000 0.965 7 N HN 0.360 nan 8.380 nan 0.000 0.438 8 R N 0.529 121.034 120.500 0.008 0.000 2.073 8 R HA 0.009 4.415 4.340 0.109 0.000 0.234 8 R C 1.930 178.235 176.300 0.009 0.000 1.134 8 R CA 0.834 56.939 56.100 0.008 0.000 0.952 8 R CB -0.146 30.157 30.300 0.006 0.000 0.850 8 R HN 0.128 nan 8.270 nan 0.000 0.433 9 I N 1.387 121.962 120.570 0.009 0.000 2.286 9 I HA -0.240 3.996 4.170 0.109 0.000 0.248 9 I C 2.287 178.412 176.117 0.014 0.000 1.115 9 I CA 1.450 62.757 61.300 0.010 0.000 1.392 9 I CB -1.259 36.747 38.000 0.010 0.000 1.065 9 I HN 0.246 nan 8.210 nan 0.000 0.418 10 Q N 0.196 120.004 119.800 0.013 0.000 2.170 10 Q HA -0.128 4.277 4.340 0.109 0.000 0.203 10 Q C 2.424 178.435 176.000 0.018 0.000 0.976 10 Q CA 1.219 57.031 55.803 0.015 0.000 0.858 10 Q CB 0.032 28.778 28.738 0.013 0.000 0.907 10 Q HN 0.529 nan 8.270 nan 0.000 0.433 11 I N 0.269 120.850 120.570 0.017 0.000 2.202 11 I HA -0.275 3.960 4.170 0.109 0.000 0.242 11 I C 2.219 178.351 176.117 0.024 0.000 1.091 11 I CA 0.832 62.143 61.300 0.020 0.000 1.368 11 I CB -0.275 37.735 38.000 0.017 0.000 1.058 11 I HN 0.244 nan 8.210 nan 0.000 0.410 12 M N 0.720 120.333 119.600 0.021 0.000 2.086 12 M HA -0.148 4.398 4.480 0.109 0.000 0.261 12 M C 2.683 179.002 176.300 0.031 0.000 1.067 12 M CA 2.141 57.455 55.300 0.023 0.000 1.116 12 M CB -1.785 30.824 32.600 0.015 0.000 1.348 12 M HN 0.357 nan 8.290 nan 0.000 0.407 13 S N -0.964 114.754 115.700 0.030 0.000 2.447 13 S HA -0.082 4.454 4.470 0.109 0.000 0.233 13 S C 1.860 176.485 174.600 0.041 0.000 1.006 13 S CA 1.575 59.796 58.200 0.036 0.000 0.957 13 S CB -0.848 62.369 63.200 0.029 0.000 0.773 13 S HN 0.469 nan 8.310 nan 0.000 0.507 14 T N 2.722 117.298 114.554 0.037 0.000 2.857 14 T HA 0.162 4.578 4.350 0.109 0.000 0.266 14 T C 1.678 176.410 174.700 0.053 0.000 1.048 14 T CA 0.913 63.036 62.100 0.038 0.000 1.139 14 T CB -0.236 68.650 68.868 0.030 0.000 0.874 14 T HN 0.282 nan 8.240 nan 0.000 0.455 15 I N 1.955 122.559 120.570 0.057 0.000 2.179 15 I HA -0.117 4.118 4.170 0.109 0.000 0.242 15 I C 2.909 179.093 176.117 0.111 0.000 1.088 15 I CA 1.128 62.473 61.300 0.076 0.000 1.357 15 I CB -1.613 36.423 38.000 0.059 0.000 1.051 15 I HN 0.177 nan 8.210 nan 0.000 0.409 16 A N 0.749 123.627 122.820 0.098 0.000 1.883 16 A HA -0.243 4.143 4.320 0.109 0.000 0.217 16 A C 2.397 180.073 177.584 0.155 0.000 1.186 16 A CA 1.802 53.919 52.037 0.134 0.000 0.624 16 A CB -0.560 18.497 19.000 0.094 0.000 0.822 16 A HN 0.339 nan 8.150 nan 0.000 0.444 17 K N -0.499 119.957 120.400 0.094 0.000 2.032 17 K HA -0.083 4.303 4.320 0.109 0.000 0.209 17 K C 1.807 178.437 176.600 0.050 0.000 1.048 17 K CA 1.680 58.004 56.287 0.062 0.000 0.927 17 K CB -0.379 32.144 32.500 0.039 0.000 0.712 17 K HN 0.547 nan 8.250 nan 0.000 0.441 18 I N -0.051 120.558 120.570 0.064 0.000 2.163 18 I HA -0.319 3.917 4.170 0.109 0.000 0.243 18 I C 2.320 178.463 176.117 0.043 0.000 1.085 18 I CA 1.260 62.588 61.300 0.046 0.000 1.347 18 I CB -0.312 37.728 38.000 0.066 0.000 1.044 18 I HN 0.195 nan 8.210 nan 0.000 0.408 19 Y N 2.151 122.461 120.300 0.017 0.000 2.128 19 Y HA -0.264 4.318 4.550 0.054 0.000 0.284 19 Y C 2.707 178.599 175.900 -0.015 0.000 1.154 19 Y CA 1.565 59.677 58.100 0.020 0.000 1.149 19 Y CB -0.331 38.167 38.460 0.064 0.000 0.976 19 Y HN -0.020 nan 8.280 nan 0.000 0.505 20 R N 0.108 120.519 120.500 -0.148 0.000 2.091 20 R HA -0.159 4.247 4.340 0.109 0.000 0.238 20 R C 2.516 178.658 176.300 -0.264 0.000 1.136 20 R CA 1.342 57.304 56.100 -0.230 0.000 0.959 20 R CB -0.802 29.490 30.300 -0.014 0.000 0.856 20 R HN 0.465 nan 8.270 nan 0.000 0.437 21 A N 0.935 123.650 122.820 -0.174 0.000 1.930 21 A HA -0.088 4.297 4.320 0.109 0.000 0.217 21 A C 2.147 179.593 177.584 -0.231 0.000 1.175 21 A CA 1.022 52.963 52.037 -0.161 0.000 0.627 21 A CB -0.215 18.729 19.000 -0.094 0.000 0.815 21 A HN 0.096 nan 8.150 nan 0.000 0.443 22 M N -0.397 119.039 119.600 -0.273 0.000 2.175 22 M HA -0.073 4.473 4.480 0.109 0.000 0.264 22 M C 2.447 178.417 176.300 -0.550 0.000 1.063 22 M CA 1.728 56.828 55.300 -0.334 0.000 1.119 22 M CB -1.246 31.208 32.600 -0.244 0.000 1.377 22 M HN 0.538 nan 8.290 nan 0.000 0.415 23 S N 0.077 115.355 115.700 -0.703 0.000 2.355 23 S HA -0.165 4.370 4.470 0.109 0.000 0.222 23 S C 2.103 176.402 174.600 -0.501 0.000 1.031 23 S CA 1.371 59.073 58.200 -0.830 0.000 0.993 23 S CB -0.108 62.604 63.200 -0.813 0.000 0.859 23 S HN 0.478 nan 8.310 nan 0.000 0.453 24 R N 0.466 120.757 120.500 -0.348 0.000 2.073 24 R HA -0.117 4.289 4.340 0.109 0.000 0.234 24 R C 2.298 178.470 176.300 -0.214 0.000 1.134 24 R CA 1.924 57.892 56.100 -0.221 0.000 0.952 24 R CB -0.458 29.743 30.300 -0.164 0.000 0.850 24 R HN 0.377 nan 8.270 nan 0.000 0.433 25 E N 0.667 120.723 120.200 -0.241 0.000 2.072 25 E HA -0.124 4.292 4.350 0.109 0.000 0.191 25 E C 1.984 178.432 176.600 -0.254 0.000 0.985 25 E CA 1.182 57.455 56.400 -0.211 0.000 0.801 25 E CB -0.249 29.334 29.700 -0.194 0.000 0.750 25 E HN 0.411 nan 8.360 nan 0.000 0.452 26 L N 0.219 121.216 121.223 -0.377 0.000 2.083 26 L HA -0.163 4.243 4.340 0.109 0.000 0.209 26 L C 2.072 178.780 176.870 -0.270 0.000 1.083 26 L CA 1.427 56.010 54.840 -0.429 0.000 0.752 26 L CB -0.340 41.277 42.059 -0.737 0.000 0.899 26 L HN 0.224 nan 8.230 nan 0.000 0.433 27 N N -0.736 117.832 118.700 -0.220 0.000 2.223 27 N HA -0.206 4.599 4.740 0.109 0.000 0.185 27 N C 1.931 177.390 175.510 -0.086 0.000 1.016 27 N CA 0.815 53.809 53.050 -0.093 0.000 0.863 27 N CB 0.019 38.465 38.487 -0.069 0.000 0.983 27 N HN 0.186 nan 8.380 nan 0.000 0.429 28 R N 0.993 121.425 120.500 -0.113 0.000 2.057 28 R HA 0.050 4.455 4.340 0.109 0.000 0.229 28 R C 1.938 178.187 176.300 -0.086 0.000 1.136 28 R CA 1.065 57.112 56.100 -0.087 0.000 0.952 28 R CB 0.085 30.330 30.300 -0.091 0.000 0.848 28 R HN 0.172 nan 8.270 nan 0.000 0.430 29 R N 0.338 120.769 120.500 -0.115 0.000 2.092 29 R HA -0.066 4.340 4.340 0.109 0.000 0.231 29 R C 2.323 178.564 176.300 -0.099 0.000 1.119 29 R CA 1.124 57.159 56.100 -0.108 0.000 0.970 29 R CB -0.314 29.905 30.300 -0.135 0.000 0.864 29 R HN 0.288 nan 8.270 nan 0.000 0.440 30 L N 0.062 121.215 121.223 -0.116 0.000 2.362 30 L HA -0.033 4.372 4.340 0.109 0.000 0.219 30 L C 2.400 179.252 176.870 -0.029 0.000 1.134 30 L CA 0.772 55.563 54.840 -0.082 0.000 0.807 30 L CB -0.596 41.416 42.059 -0.077 0.000 0.927 30 L HN 0.345 nan 8.230 nan 0.000 0.447 31 G N -0.327 108.453 108.800 -0.033 0.000 2.479 31 G HA2 -0.245 3.781 3.960 0.109 0.000 0.220 31 G HA3 -0.245 3.781 3.960 0.109 0.000 0.220 31 G C 1.400 176.294 174.900 -0.009 0.000 1.115 31 G CA 0.396 45.487 45.100 -0.015 0.000 0.757 31 G HN 0.429 nan 8.290 nan 0.000 0.560 32 E N -0.427 119.762 120.200 -0.017 0.000 2.204 32 E HA 0.017 4.432 4.350 0.109 0.000 0.194 32 E C 1.777 178.379 176.600 0.003 0.000 0.989 32 E CA 0.356 56.749 56.400 -0.010 0.000 0.824 32 E CB -0.065 29.624 29.700 -0.018 0.000 0.756 32 E HN 0.439 nan 8.360 nan 0.000 0.477 33 L N 0.133 121.363 121.223 0.012 0.000 2.700 33 L HA 0.180 4.586 4.340 0.109 0.000 0.234 33 L C -0.166 176.728 176.870 0.039 0.000 1.156 33 L CA -0.120 54.739 54.840 0.032 0.000 0.946 33 L CB -0.322 41.767 42.059 0.051 0.000 1.216 33 L HN 0.103 nan 8.230 nan 0.000 0.493 34 N N 0.921 119.638 118.700 0.028 0.000 2.740 34 N HA -0.169 4.637 4.740 0.109 0.000 0.248 34 N C -0.765 174.770 175.510 0.043 0.000 1.062 34 N CA 0.090 53.157 53.050 0.029 0.000 0.704 34 N CB -0.944 37.559 38.487 0.027 0.000 0.968 34 N HN 0.279 nan 8.380 nan 0.000 0.547 35 L N 0.226 121.480 121.223 0.051 0.000 2.386 35 L HA 0.509 4.915 4.340 0.109 0.000 0.271 35 L C 0.675 177.587 176.870 0.071 0.000 0.993 35 L CA -0.807 54.080 54.840 0.078 0.000 0.819 35 L CB 1.924 44.061 42.059 0.130 0.000 1.294 35 L HN 0.102 nan 8.230 nan 0.000 0.414 36 S N 0.409 116.156 115.700 0.077 0.000 2.681 36 S HA 0.186 4.722 4.470 0.109 0.000 0.270 36 S C 0.818 175.505 174.600 0.146 0.000 1.209 36 S CA -0.382 57.867 58.200 0.082 0.000 0.988 36 S CB 0.903 64.141 63.200 0.065 0.000 1.006 36 S HN 0.592 nan 8.310 nan 0.000 0.558 37 Y N 0.893 121.194 120.300 0.000 0.000 2.181 37 Y HA -0.077 4.534 4.550 0.101 0.000 0.288 37 Y C 1.920 177.871 175.900 0.084 0.000 1.146 37 Y CA 1.746 59.859 58.100 0.021 0.000 1.164 37 Y CB -0.678 37.756 38.460 -0.043 0.000 0.982 37 Y HN 0.643 nan 8.280 nan 0.000 0.515 38 L N 0.612 121.803 121.223 -0.053 0.000 2.046 38 L HA -0.179 4.227 4.340 0.109 0.000 0.208 38 L C 1.871 178.662 176.870 -0.131 0.000 1.077 38 L CA 2.220 56.950 54.840 -0.182 0.000 0.747 38 L CB -1.056 40.967 42.059 -0.061 0.000 0.896 38 L HN 0.124 nan 8.230 nan 0.000 0.432 39 D N -0.716 119.679 120.400 -0.008 0.000 2.116 39 D HA -0.279 4.426 4.640 0.109 0.000 0.193 39 D C 2.021 178.341 176.300 0.034 0.000 0.998 39 D CA 1.801 55.814 54.000 0.022 0.000 0.836 39 D CB -0.456 40.388 40.800 0.073 0.000 0.951 39 D HN 0.431 nan 8.370 nan 0.000 0.449 40 F N 1.298 121.222 119.950 -0.043 0.000 2.095 40 F HA -0.141 4.447 4.527 0.102 0.000 0.298 40 F C 2.145 177.913 175.800 -0.054 0.000 1.104 40 F CA 1.166 59.186 58.000 0.033 0.000 1.232 40 F CB -0.344 38.711 39.000 0.091 0.000 0.987 40 F HN -0.094 nan 8.300 nan 0.000 0.475 41 L N -0.687 120.330 121.223 -0.342 0.000 2.083 41 L HA -0.215 4.190 4.340 0.109 0.000 0.209 41 L C 2.356 178.911 176.870 -0.525 0.000 1.083 41 L CA 0.937 55.362 54.840 -0.691 0.000 0.752 41 L CB -0.869 40.431 42.059 -1.265 0.000 0.899 41 L HN 0.053 nan 8.230 nan 0.000 0.433 42 V N 0.042 119.767 119.914 -0.314 0.000 2.358 42 V HA -0.267 3.919 4.120 0.109 0.000 0.246 42 V C 2.387 178.370 176.094 -0.185 0.000 1.047 42 V CA 1.480 63.709 62.300 -0.118 0.000 1.035 42 V CB -0.282 31.509 31.823 -0.053 0.000 0.658 42 V HN 0.344 nan 8.190 nan 0.000 0.452 43 L N -0.359 120.701 121.223 -0.272 0.000 2.056 43 L HA -0.163 4.243 4.340 0.109 0.000 0.207 43 L C 2.769 179.129 176.870 -0.849 0.000 1.078 43 L CA 1.688 56.287 54.840 -0.402 0.000 0.749 43 L CB -0.592 41.333 42.059 -0.223 0.000 0.901 43 L HN 0.283 nan 8.230 nan 0.000 0.433 44 R N 0.490 120.442 120.500 -0.913 0.000 2.073 44 R HA -0.193 4.213 4.340 0.109 0.000 0.234 44 R C 2.272 178.295 176.300 -0.462 0.000 1.134 44 R CA 1.619 57.148 56.100 -0.951 0.000 0.952 44 R CB -0.248 29.818 30.300 -0.390 0.000 0.850 44 R HN 0.328 nan 8.270 nan 0.000 0.433 45 A N 0.324 123.034 122.820 -0.183 0.000 1.902 45 A HA -0.158 4.228 4.320 0.109 0.000 0.217 45 A C 2.191 179.700 177.584 -0.125 0.000 1.181 45 A CA 2.136 54.170 52.037 -0.005 0.000 0.623 45 A CB -0.892 18.257 19.000 0.247 0.000 0.818 45 A HN 0.666 nan 8.150 nan 0.000 0.443 46 T N -1.831 112.612 114.554 -0.185 0.000 3.023 46 T HA -0.075 4.341 4.350 0.109 0.000 0.266 46 T C 1.900 176.468 174.700 -0.219 0.000 1.093 46 T CA 1.421 63.413 62.100 -0.180 0.000 1.129 46 T CB -0.657 68.124 68.868 -0.145 0.000 0.899 46 T HN 0.680 nan 8.240 nan 0.000 0.491 47 S N 2.518 118.004 115.700 -0.355 0.000 2.465 47 S HA -0.148 4.387 4.470 0.109 0.000 0.241 47 S C 1.286 175.788 174.600 -0.163 0.000 1.000 47 S CA 1.096 59.100 58.200 -0.327 0.000 0.964 47 S CB -0.542 62.272 63.200 -0.643 0.000 0.763 47 S HN 0.760 nan 8.310 nan 0.000 0.512 48 D N 0.045 120.357 120.400 -0.148 0.000 2.891 48 D HA 0.429 5.134 4.640 0.109 0.000 0.312 48 D C 0.346 176.587 176.300 -0.097 0.000 1.354 48 D CA 0.026 53.974 54.000 -0.087 0.000 0.838 48 D CB 0.108 40.876 40.800 -0.053 0.000 1.117 48 D HN 0.578 nan 8.370 nan 0.000 0.473 49 G N 0.748 109.481 108.800 -0.111 0.000 2.535 49 G HA2 0.065 4.090 3.960 0.109 0.000 0.662 49 G HA3 0.065 4.090 3.960 0.109 0.000 0.662 49 G C -3.320 171.494 174.900 -0.142 0.000 1.417 49 G CA -1.132 43.897 45.100 -0.118 0.000 0.866 49 G HN 0.017 nan 8.290 nan 0.000 0.647 50 P HA 0.365 nan 4.420 nan 0.000 0.269 50 P C -0.532 176.665 177.300 -0.171 0.000 1.209 50 P CA 0.048 63.077 63.100 -0.118 0.000 0.776 50 P CB 0.661 32.309 31.700 -0.086 0.000 0.876 51 K N 0.633 120.941 120.400 -0.153 0.000 2.469 51 K HA 0.417 4.803 4.320 0.109 0.000 0.254 51 K C -0.065 176.497 176.600 -0.064 0.000 0.939 51 K CA -0.566 55.598 56.287 -0.204 0.000 0.812 51 K CB 1.666 34.011 32.500 -0.258 0.000 1.301 51 K HN 0.446 nan 8.250 nan 0.000 0.433 52 T N -1.782 112.760 114.554 -0.020 0.000 2.788 52 T HA 0.257 4.673 4.350 0.109 0.000 0.287 52 T C 1.558 176.311 174.700 0.088 0.000 1.007 52 T CA -0.380 61.742 62.100 0.035 0.000 1.005 52 T CB 0.580 69.477 68.868 0.049 0.000 1.012 52 T HN 0.498 nan 8.240 nan 0.000 0.530 53 M N 0.686 120.325 119.600 0.066 0.000 2.254 53 M HA 0.046 4.591 4.480 0.109 0.000 0.265 53 M C 2.752 179.100 176.300 0.079 0.000 1.066 53 M CA 1.388 56.731 55.300 0.072 0.000 1.123 53 M CB -0.637 31.990 32.600 0.046 0.000 1.388 53 M HN 0.916 nan 8.290 nan 0.000 0.425 54 A N -0.295 122.568 122.820 0.071 0.000 1.933 54 A HA -0.230 4.156 4.320 0.109 0.000 0.218 54 A C 1.978 179.594 177.584 0.053 0.000 1.175 54 A CA 1.440 53.509 52.037 0.053 0.000 0.628 54 A CB -1.058 17.969 19.000 0.045 0.000 0.814 54 A HN 0.590 nan 8.150 nan 0.000 0.444 55 Y N 0.616 120.902 120.300 -0.025 0.000 2.128 55 Y HA -0.206 4.411 4.550 0.112 0.000 0.284 55 Y C 1.957 177.814 175.900 -0.073 0.000 1.154 55 Y CA 2.024 60.094 58.100 -0.051 0.000 1.149 55 Y CB -0.319 38.110 38.460 -0.052 0.000 0.976 55 Y HN 0.226 nan 8.280 nan 0.000 0.505 56 L N -0.198 121.109 121.223 0.140 0.000 2.017 56 L HA -0.229 4.176 4.340 0.109 0.000 0.208 56 L C 2.844 179.721 176.870 0.013 0.000 1.073 56 L CA 1.264 56.162 54.840 0.097 0.000 0.745 56 L CB -1.140 41.047 42.059 0.213 0.000 0.894 56 L HN 0.346 nan 8.230 nan 0.000 0.432 57 A N 0.033 122.872 122.820 0.031 0.000 1.908 57 A HA -0.259 4.127 4.320 0.109 0.000 0.218 57 A C 2.192 179.780 177.584 0.007 0.000 1.181 57 A CA 2.134 54.196 52.037 0.042 0.000 0.627 57 A CB -0.782 18.241 19.000 0.037 0.000 0.818 57 A HN 0.546 nan 8.150 nan 0.000 0.445 58 N N -0.686 117.962 118.700 -0.088 0.000 2.171 58 N HA -0.177 4.628 4.740 0.109 0.000 0.184 58 N C 2.008 177.362 175.510 -0.260 0.000 1.021 58 N CA 1.393 54.368 53.050 -0.126 0.000 0.854 58 N CB -0.173 38.215 38.487 -0.165 0.000 0.994 58 N HN 0.318 nan 8.380 nan 0.000 0.426 59 R N 0.278 120.456 120.500 -0.537 0.000 2.081 59 R HA -0.100 4.305 4.340 0.109 0.000 0.235 59 R C 0.986 176.907 176.300 -0.630 0.000 1.131 59 R CA 1.670 57.316 56.100 -0.757 0.000 0.960 59 R CB -0.841 28.724 30.300 -1.225 0.000 0.856 59 R HN 0.339 nan 8.270 nan 0.000 0.436 60 Y N -1.143 119.131 120.300 -0.043 0.000 2.468 60 Y HA 0.254 4.864 4.550 0.100 0.000 0.268 60 Y C -0.197 175.795 175.900 0.153 0.000 1.177 60 Y CA -0.695 57.426 58.100 0.036 0.000 1.265 60 Y CB -0.207 38.255 38.460 0.004 0.000 1.103 60 Y HN -0.025 nan 8.280 nan 0.000 0.522 61 F N 0.562 120.509 119.950 -0.004 0.000 2.891 61 F HA -0.187 4.401 4.527 0.102 0.000 0.272 61 F C -0.318 175.507 175.800 0.042 0.000 1.004 61 F CA -0.099 57.901 58.000 -0.001 0.000 0.938 61 F CB -1.146 37.847 39.000 -0.013 0.000 0.939 61 F HN -0.129 nan 8.300 nan 0.000 0.833 62 V N -1.315 118.621 119.914 0.036 0.000 3.158 62 V HA 0.898 5.084 4.120 0.109 0.000 0.311 62 V C 0.499 176.569 176.094 -0.040 0.000 1.181 62 V CA -0.358 61.908 62.300 -0.057 0.000 1.054 62 V CB 1.375 33.212 31.823 0.024 0.000 1.085 62 V HN 0.671 nan 8.190 nan 0.000 0.446 63 T N -1.479 113.045 114.554 -0.050 0.000 2.813 63 T HA 0.227 4.643 4.350 0.109 0.000 0.297 63 T C 0.763 175.465 174.700 0.002 0.000 1.036 63 T CA 0.510 62.594 62.100 -0.027 0.000 1.044 63 T CB 0.947 69.796 68.868 -0.030 0.000 0.993 63 T HN 0.774 nan 8.240 nan 0.000 0.535 64 Q N 0.486 120.291 119.800 0.007 0.000 2.124 64 Q HA -0.010 4.396 4.340 0.109 0.000 0.202 64 Q C 2.584 178.593 176.000 0.014 0.000 0.977 64 Q CA 1.737 57.549 55.803 0.016 0.000 0.850 64 Q CB -0.801 27.946 28.738 0.014 0.000 0.901 64 Q HN 0.814 nan 8.270 nan 0.000 0.429 65 S N -0.037 115.668 115.700 0.007 0.000 2.368 65 S HA -0.167 4.368 4.470 0.109 0.000 0.225 65 S C 1.882 176.488 174.600 0.010 0.000 1.030 65 S CA 0.956 59.161 58.200 0.007 0.000 0.999 65 S CB -0.482 62.719 63.200 0.002 0.000 0.844 65 S HN 0.570 nan 8.310 nan 0.000 0.459 66 A N 2.077 124.902 122.820 0.009 0.000 1.883 66 A HA -0.089 4.297 4.320 0.109 0.000 0.217 66 A C 2.016 179.613 177.584 0.023 0.000 1.186 66 A CA 1.287 53.333 52.037 0.014 0.000 0.624 66 A CB -0.688 18.320 19.000 0.013 0.000 0.822 66 A HN 0.399 nan 8.150 nan 0.000 0.444 67 I N 0.179 120.768 120.570 0.031 0.000 2.163 67 I HA -0.206 4.030 4.170 0.109 0.000 0.243 67 I C 2.575 178.710 176.117 0.030 0.000 1.085 67 I CA 2.138 63.463 61.300 0.041 0.000 1.347 67 I CB -2.074 35.959 38.000 0.054 0.000 1.044 67 I HN 0.262 nan 8.210 nan 0.000 0.408 68 T N 1.512 116.080 114.554 0.024 0.000 2.665 68 T HA -0.191 4.224 4.350 0.109 0.000 0.268 68 T C 2.050 176.760 174.700 0.016 0.000 1.035 68 T CA 1.911 64.022 62.100 0.019 0.000 1.151 68 T CB -0.401 68.475 68.868 0.015 0.000 0.862 68 T HN 0.484 nan 8.240 nan 0.000 0.438 69 A N 0.819 123.648 122.820 0.015 0.000 1.902 69 A HA -0.104 4.282 4.320 0.109 0.000 0.217 69 A C 2.581 180.174 177.584 0.015 0.000 1.181 69 A CA 2.195 54.240 52.037 0.014 0.000 0.623 69 A CB -1.104 17.903 19.000 0.013 0.000 0.818 69 A HN 0.457 nan 8.150 nan 0.000 0.443 70 S N -0.720 114.990 115.700 0.017 0.000 2.356 70 S HA -0.128 4.407 4.470 0.109 0.000 0.223 70 S C 1.918 176.527 174.600 0.015 0.000 1.032 70 S CA 1.669 59.879 58.200 0.016 0.000 1.005 70 S CB -0.483 62.725 63.200 0.013 0.000 0.867 70 S HN 0.301 nan 8.310 nan 0.000 0.449 71 V N 2.155 122.079 119.914 0.016 0.000 2.358 71 V HA -0.130 4.056 4.120 0.109 0.000 0.246 71 V C 2.276 178.377 176.094 0.012 0.000 1.047 71 V CA 2.084 64.392 62.300 0.013 0.000 1.035 71 V CB -0.821 31.011 31.823 0.015 0.000 0.658 71 V HN 0.441 nan 8.190 nan 0.000 0.452 72 D N -0.012 120.396 120.400 0.012 0.000 2.133 72 D HA -0.213 4.492 4.640 0.109 0.000 0.195 72 D C 2.170 178.477 176.300 0.012 0.000 0.997 72 D CA 1.606 55.613 54.000 0.011 0.000 0.840 72 D CB -0.169 40.637 40.800 0.011 0.000 0.947 72 D HN 0.448 nan 8.370 nan 0.000 0.452 73 K N 0.112 120.520 120.400 0.015 0.000 2.155 73 K HA 0.010 4.396 4.320 0.109 0.000 0.203 73 K C 2.145 178.756 176.600 0.020 0.000 1.052 73 K CA 0.431 56.728 56.287 0.017 0.000 0.948 73 K CB 0.028 32.540 32.500 0.020 0.000 0.728 73 K HN 0.083 nan 8.250 nan 0.000 0.448 74 L N 0.571 121.805 121.223 0.018 0.000 2.179 74 L HA -0.060 4.346 4.340 0.109 0.000 0.208 74 L C 2.505 179.383 176.870 0.015 0.000 1.096 74 L CA 0.974 55.826 54.840 0.019 0.000 0.779 74 L CB -0.287 41.779 42.059 0.013 0.000 0.922 74 L HN 0.342 nan 8.230 nan 0.000 0.443 75 E N 0.631 120.838 120.200 0.011 0.000 2.031 75 E HA -0.300 4.116 4.350 0.109 0.000 0.193 75 E C 2.063 178.669 176.600 0.010 0.000 0.994 75 E CA 1.517 57.922 56.400 0.009 0.000 0.800 75 E CB 0.038 29.742 29.700 0.007 0.000 0.752 75 E HN 0.451 nan 8.360 nan 0.000 0.447 76 E N 0.177 120.384 120.200 0.012 0.000 2.058 76 E HA -0.226 4.189 4.350 0.109 0.000 0.194 76 E C 1.757 178.365 176.600 0.014 0.000 0.997 76 E CA 1.420 57.827 56.400 0.012 0.000 0.801 76 E CB -0.123 29.584 29.700 0.012 0.000 0.746 76 E HN 0.319 nan 8.360 nan 0.000 0.450 77 M N 0.003 119.614 119.600 0.018 0.000 2.691 77 M HA 0.100 4.645 4.480 0.109 0.000 0.227 77 M C 0.905 177.218 176.300 0.022 0.000 1.120 77 M CA 0.682 55.995 55.300 0.022 0.000 1.034 77 M CB 0.435 33.052 32.600 0.028 0.000 1.675 77 M HN 0.353 nan 8.290 nan 0.000 0.514 78 G N 1.006 109.816 108.800 0.017 0.000 2.341 78 G HA2 -0.259 3.767 3.960 0.109 0.000 0.292 78 G HA3 -0.259 3.767 3.960 0.109 0.000 0.292 78 G C 0.489 175.399 174.900 0.018 0.000 1.021 78 G CA 0.199 45.308 45.100 0.015 0.000 0.905 78 G HN 0.560 nan 8.290 nan 0.000 0.508 79 L N -1.428 119.806 121.223 0.019 0.000 2.513 79 L HA 0.362 4.768 4.340 0.109 0.000 0.222 79 L C 1.202 178.075 176.870 0.004 0.000 1.096 79 L CA 0.777 55.630 54.840 0.021 0.000 0.857 79 L CB 0.181 42.261 42.059 0.035 0.000 1.026 79 L HN 0.460 nan 8.230 nan 0.000 0.469 80 V N -2.706 117.207 119.914 -0.001 0.000 3.188 80 V HA 0.799 4.985 4.120 0.109 0.000 0.305 80 V C -0.728 175.362 176.094 -0.007 0.000 1.232 80 V CA -0.905 61.388 62.300 -0.012 0.000 1.043 80 V CB 2.082 33.894 31.823 -0.018 0.000 1.068 80 V HN -0.166 nan 8.190 nan 0.000 0.439 81 V N -0.509 119.398 119.914 -0.011 0.000 3.049 81 V HA 0.740 4.926 4.120 0.109 0.000 0.309 81 V C -0.606 175.482 176.094 -0.010 0.000 1.148 81 V CA -1.078 61.217 62.300 -0.008 0.000 0.990 81 V CB 2.030 33.848 31.823 -0.008 0.000 1.039 81 V HN 1.067 nan 8.190 nan 0.000 0.430 82 R N 1.577 122.073 120.500 -0.007 0.000 2.265 82 R HA 0.821 5.226 4.340 0.109 0.000 0.319 82 R C -0.670 175.625 176.300 -0.008 0.000 1.006 82 R CA -0.516 55.580 56.100 -0.007 0.000 0.880 82 R CB 1.850 32.149 30.300 -0.002 0.000 1.077 82 R HN 0.979 nan 8.270 nan 0.000 0.454 83 V N -0.282 119.625 119.914 -0.011 0.000 3.007 83 V HA 0.571 4.757 4.120 0.109 0.000 0.311 83 V C -0.342 175.745 176.094 -0.012 0.000 1.120 83 V CA -1.437 60.856 62.300 -0.012 0.000 0.980 83 V CB 2.171 33.985 31.823 -0.015 0.000 1.033 83 V HN 0.683 nan 8.190 nan 0.000 0.429 84 R N 1.444 121.937 120.500 -0.010 0.000 2.438 84 R HA 0.227 4.632 4.340 0.109 0.000 0.287 84 R C 0.768 177.060 176.300 -0.013 0.000 1.077 84 R CA 0.162 56.256 56.100 -0.010 0.000 1.034 84 R CB 0.682 30.978 30.300 -0.007 0.000 0.993 84 R HN 1.013 nan 8.270 nan 0.000 0.459 85 D N 1.673 122.064 120.400 -0.014 0.000 2.271 85 D HA -0.238 4.468 4.640 0.109 0.000 0.207 85 D C 0.525 176.815 176.300 -0.017 0.000 0.983 85 D CA 1.328 55.318 54.000 -0.018 0.000 0.878 85 D CB 0.341 41.131 40.800 -0.017 0.000 0.920 85 D HN 0.443 nan 8.370 nan 0.000 0.479 86 R N -1.757 118.735 120.500 -0.013 0.000 3.385 86 R HA -0.185 4.221 4.340 0.109 0.000 0.368 86 R C 1.341 177.634 176.300 -0.011 0.000 0.508 86 R CA 1.917 58.010 56.100 -0.012 0.000 1.497 86 R CB -1.732 28.560 30.300 -0.014 0.000 1.814 86 R HN 0.400 nan 8.270 nan 0.000 0.356 87 E N -0.229 119.964 120.200 -0.012 0.000 2.290 87 E HA 0.096 4.512 4.350 0.109 0.000 0.197 87 E C -0.271 176.324 176.600 -0.008 0.000 0.948 87 E CA 0.626 57.020 56.400 -0.010 0.000 0.895 87 E CB 0.372 30.065 29.700 -0.012 0.000 0.865 87 E HN 0.156 nan 8.360 nan 0.000 0.486 88 D N -0.081 120.313 120.400 -0.009 0.000 2.363 88 D HA 0.110 4.816 4.640 0.109 0.000 0.258 88 D C 0.536 176.832 176.300 -0.007 0.000 1.259 88 D CA -0.203 53.793 54.000 -0.007 0.000 0.921 88 D CB 0.337 41.133 40.800 -0.006 0.000 1.201 88 D HN -0.178 nan 8.370 nan 0.000 0.524 89 R N 2.186 122.683 120.500 -0.006 0.000 2.133 89 R HA -0.135 4.270 4.340 0.109 0.000 0.247 89 R C 1.575 177.873 176.300 -0.004 0.000 1.151 89 R CA 1.014 57.111 56.100 -0.006 0.000 0.971 89 R CB -0.506 29.791 30.300 -0.005 0.000 0.866 89 R HN 0.443 nan 8.270 nan 0.000 0.447 90 R N 1.180 121.678 120.500 -0.003 0.000 2.193 90 R HA -0.071 4.334 4.340 0.109 0.000 0.229 90 R C 0.928 177.228 176.300 -0.001 0.000 1.110 90 R CA 0.738 56.837 56.100 -0.001 0.000 0.988 90 R CB -0.237 30.063 30.300 -0.001 0.000 0.871 90 R HN 0.084 nan 8.270 nan 0.000 0.458 91 K N 1.464 121.862 120.400 -0.002 0.000 2.312 91 K HA 0.136 4.522 4.320 0.109 0.000 0.287 91 K C -0.906 175.692 176.600 -0.004 0.000 1.062 91 K CA -0.171 56.115 56.287 -0.002 0.000 0.934 91 K CB 0.546 33.043 32.500 -0.004 0.000 1.027 91 K HN -0.195 nan 8.250 nan 0.000 0.478 92 I N 5.787 126.356 120.570 -0.001 0.000 2.353 92 I HA 0.273 4.508 4.170 0.109 0.000 0.293 92 I C -0.461 175.653 176.117 -0.006 0.000 0.992 92 I CA -0.235 61.063 61.300 -0.003 0.000 1.268 92 I CB 1.177 39.177 38.000 0.001 0.000 1.387 92 I HN 0.533 nan 8.210 nan 0.000 0.478 93 L N 6.544 127.758 121.223 -0.014 0.000 2.330 93 L HA 0.620 5.026 4.340 0.109 0.000 0.271 93 L C -0.672 176.185 176.870 -0.021 0.000 1.013 93 L CA -0.835 53.991 54.840 -0.024 0.000 0.816 93 L CB 1.651 43.687 42.059 -0.038 0.000 1.287 93 L HN 0.355 nan 8.230 nan 0.000 0.435 94 I N 1.626 122.181 120.570 -0.025 0.000 2.339 94 I HA 0.236 4.472 4.170 0.109 0.000 0.290 94 I C -0.157 175.935 176.117 -0.041 0.000 0.994 94 I CA -0.080 61.207 61.300 -0.022 0.000 1.191 94 I CB 1.570 39.565 38.000 -0.008 0.000 1.343 94 I HN 0.611 nan 8.210 nan 0.000 0.458 95 E N 7.760 127.936 120.200 -0.039 0.000 2.199 95 E HA 0.479 4.894 4.350 0.109 0.000 0.265 95 E C -0.884 175.688 176.600 -0.047 0.000 0.882 95 E CA -0.802 55.569 56.400 -0.049 0.000 0.759 95 E CB 2.101 31.774 29.700 -0.044 0.000 1.148 95 E HN 0.582 nan 8.360 nan 0.000 0.412 96 I N 3.543 124.076 120.570 -0.062 0.000 2.892 96 I HA 0.052 4.288 4.170 0.109 0.000 0.287 96 I C 0.255 176.353 176.117 -0.031 0.000 1.205 96 I CA 0.315 61.582 61.300 -0.056 0.000 1.409 96 I CB 0.844 38.790 38.000 -0.090 0.000 1.367 96 I HN 0.856 nan 8.210 nan 0.000 0.597 97 T N 1.642 116.188 114.554 -0.013 0.000 2.948 97 T HA 0.278 4.694 4.350 0.109 0.000 0.285 97 T C 0.828 175.534 174.700 0.010 0.000 1.019 97 T CA -0.224 61.875 62.100 -0.001 0.000 1.013 97 T CB 1.488 70.358 68.868 0.005 0.000 1.117 97 T HN 0.754 nan 8.240 nan 0.000 0.533 98 E N 0.499 120.708 120.200 0.014 0.000 2.209 98 E HA -0.215 4.200 4.350 0.109 0.000 0.196 98 E C 1.819 178.441 176.600 0.036 0.000 0.993 98 E CA 1.068 57.482 56.400 0.024 0.000 0.819 98 E CB -0.125 29.587 29.700 0.020 0.000 0.745 98 E HN 0.553 nan 8.360 nan 0.000 0.477 99 K N 1.144 121.563 120.400 0.032 0.000 2.001 99 K HA -0.044 4.341 4.320 0.109 0.000 0.208 99 K C 2.187 178.820 176.600 0.056 0.000 1.048 99 K CA 1.967 58.278 56.287 0.039 0.000 0.932 99 K CB -1.071 31.447 32.500 0.030 0.000 0.715 99 K HN 0.234 nan 8.250 nan 0.000 0.437 100 G N 1.045 109.874 108.800 0.048 0.000 2.476 100 G HA2 -0.258 3.768 3.960 0.109 0.000 0.218 100 G HA3 -0.258 3.768 3.960 0.109 0.000 0.218 100 G C 1.610 176.578 174.900 0.113 0.000 1.164 100 G CA 1.207 46.345 45.100 0.062 0.000 0.768 100 G HN 0.318 nan 8.290 nan 0.000 0.560 101 L N -0.122 121.159 121.223 0.098 0.000 2.079 101 L HA -0.085 4.321 4.340 0.109 0.000 0.210 101 L C 2.884 179.871 176.870 0.195 0.000 1.081 101 L CA 1.318 56.258 54.840 0.166 0.000 0.752 101 L CB -0.324 41.798 42.059 0.105 0.000 0.896 101 L HN 0.322 nan 8.230 nan 0.000 0.433 102 E N -0.644 119.629 120.200 0.123 0.000 2.038 102 E HA -0.215 4.201 4.350 0.109 0.000 0.195 102 E C 2.043 178.710 176.600 0.111 0.000 1.000 102 E CA 1.973 58.431 56.400 0.096 0.000 0.803 102 E CB -0.018 29.722 29.700 0.067 0.000 0.750 102 E HN 0.422 nan 8.360 nan 0.000 0.448 103 T N 0.782 115.412 114.554 0.128 0.000 2.833 103 T HA -0.153 4.263 4.350 0.109 0.000 0.269 103 T C 1.412 176.241 174.700 0.215 0.000 1.054 103 T CA 0.843 63.027 62.100 0.140 0.000 1.135 103 T CB -0.309 68.637 68.868 0.131 0.000 0.869 103 T HN 0.171 nan 8.240 nan 0.000 0.466 104 F N 2.696 122.702 119.950 0.094 0.000 2.134 104 F HA -0.064 4.526 4.527 0.105 0.000 0.299 104 F C 1.806 177.715 175.800 0.182 0.000 1.097 104 F CA 0.943 59.018 58.000 0.125 0.000 1.264 104 F CB -0.854 38.161 39.000 0.026 0.000 1.001 104 F HN 0.173 nan 8.300 nan 0.000 0.479 105 N N 0.068 118.735 118.700 -0.055 0.000 2.149 105 N HA -0.200 4.605 4.740 0.109 0.000 0.188 105 N C 1.705 177.164 175.510 -0.085 0.000 1.019 105 N CA 1.362 54.322 53.050 -0.149 0.000 0.857 105 N CB -0.124 38.350 38.487 -0.022 0.000 0.997 105 N HN 0.317 nan 8.380 nan 0.000 0.426 106 K N 0.409 120.807 120.400 -0.003 0.000 2.026 106 K HA -0.061 4.324 4.320 0.109 0.000 0.208 106 K C 2.268 178.869 176.600 0.003 0.000 1.048 106 K CA 1.186 57.477 56.287 0.007 0.000 0.929 106 K CB -0.310 32.209 32.500 0.032 0.000 0.713 106 K HN 0.190 nan 8.250 nan 0.000 0.439 107 G N 1.784 110.624 108.800 0.066 0.000 2.469 107 G HA2 -0.241 3.785 3.960 0.109 0.000 0.219 107 G HA3 -0.241 3.785 3.960 0.109 0.000 0.219 107 G C 1.430 176.320 174.900 -0.018 0.000 1.150 107 G CA 0.695 45.834 45.100 0.066 0.000 0.763 107 G HN 0.089 nan 8.290 nan 0.000 0.561 108 I N 0.909 121.488 120.570 0.015 0.000 2.286 108 I HA -0.073 4.162 4.170 0.109 0.000 0.248 108 I C 2.603 178.716 176.117 -0.007 0.000 1.115 108 I CA 1.039 62.334 61.300 -0.010 0.000 1.392 108 I CB -0.681 37.190 38.000 -0.215 0.000 1.065 108 I HN 0.187 nan 8.210 nan 0.000 0.418 109 E N 0.809 120.990 120.200 -0.031 0.000 2.077 109 E HA -0.144 4.272 4.350 0.109 0.000 0.193 109 E C 2.346 178.940 176.600 -0.011 0.000 0.989 109 E CA 1.053 57.442 56.400 -0.019 0.000 0.800 109 E CB -0.244 29.443 29.700 -0.022 0.000 0.746 109 E HN 0.484 nan 8.360 nan 0.000 0.452 110 I N 0.224 120.774 120.570 -0.033 0.000 2.179 110 I HA -0.294 3.942 4.170 0.109 0.000 0.242 110 I C 2.453 178.554 176.117 -0.027 0.000 1.088 110 I CA 1.066 62.331 61.300 -0.057 0.000 1.357 110 I CB -0.327 37.605 38.000 -0.113 0.000 1.051 110 I HN 0.060 nan 8.210 nan 0.000 0.409 111 Y N 2.027 122.212 120.300 -0.193 0.000 2.165 111 Y HA -0.263 4.341 4.550 0.090 0.000 0.286 111 Y C 2.501 178.354 175.900 -0.078 0.000 1.155 111 Y CA 1.462 59.462 58.100 -0.167 0.000 1.164 111 Y CB -0.446 37.903 38.460 -0.185 0.000 0.978 111 Y HN 0.039 nan 8.280 nan 0.000 0.513 112 K N 0.073 120.559 120.400 0.143 0.000 2.009 112 K HA -0.255 4.131 4.320 0.109 0.000 0.210 112 K C 2.289 178.920 176.600 0.052 0.000 1.049 112 K CA 1.904 58.223 56.287 0.054 0.000 0.929 112 K CB -0.252 32.252 32.500 0.006 0.000 0.714 112 K HN 0.206 nan 8.250 nan 0.000 0.440 113 K N 1.001 121.420 120.400 0.032 0.000 2.044 113 K HA -0.216 4.169 4.320 0.109 0.000 0.210 113 K C 2.192 178.802 176.600 0.016 0.000 1.049 113 K CA 1.410 57.704 56.287 0.012 0.000 0.927 113 K CB -0.205 32.291 32.500 -0.006 0.000 0.713 113 K HN 0.006 nan 8.250 nan 0.000 0.443 114 L N 1.179 122.413 121.223 0.020 0.000 2.012 114 L HA -0.130 4.276 4.340 0.109 0.000 0.210 114 L C 2.322 179.217 176.870 0.041 0.000 1.073 114 L CA 2.258 57.100 54.840 0.003 0.000 0.748 114 L CB -0.937 41.092 42.059 -0.049 0.000 0.891 114 L HN 0.295 nan 8.230 nan 0.000 0.431 115 A N -0.541 122.345 122.820 0.109 0.000 1.940 115 A HA -0.229 4.156 4.320 0.109 0.000 0.219 115 A C 2.054 179.667 177.584 0.050 0.000 1.176 115 A CA 1.881 53.980 52.037 0.104 0.000 0.631 115 A CB -0.796 18.277 19.000 0.122 0.000 0.814 115 A HN 0.649 nan 8.150 nan 0.000 0.446 116 N N -0.004 118.717 118.700 0.035 0.000 2.188 116 N HA -0.128 4.677 4.740 0.109 0.000 0.184 116 N C 1.631 177.148 175.510 0.012 0.000 1.018 116 N CA 1.502 54.563 53.050 0.018 0.000 0.858 116 N CB -0.371 38.123 38.487 0.011 0.000 0.989 116 N HN 0.690 nan 8.380 nan 0.000 0.426 117 E N 0.555 120.761 120.200 0.009 0.000 2.007 117 E HA -0.132 4.284 4.350 0.109 0.000 0.194 117 E C 2.125 178.726 176.600 0.002 0.000 0.999 117 E CA 1.641 58.042 56.400 0.000 0.000 0.811 117 E CB -0.189 29.506 29.700 -0.009 0.000 0.762 117 E HN 0.261 nan 8.360 nan 0.000 0.450 118 V N 0.290 120.207 119.914 0.005 0.000 2.469 118 V HA -0.204 3.982 4.120 0.109 0.000 0.251 118 V C 2.208 178.310 176.094 0.014 0.000 1.064 118 V CA 2.137 64.441 62.300 0.006 0.000 1.066 118 V CB -1.405 30.424 31.823 0.009 0.000 0.667 118 V HN 0.368 nan 8.190 nan 0.000 0.461 119 T N -3.111 111.455 114.554 0.019 0.000 3.122 119 T HA 0.324 4.740 4.350 0.109 0.000 0.250 119 T C 1.840 176.548 174.700 0.013 0.000 1.067 119 T CA 0.529 62.641 62.100 0.019 0.000 0.966 119 T CB 0.132 69.015 68.868 0.024 0.000 1.002 119 T HN 0.628 nan 8.240 nan 0.000 0.542 120 G N 2.512 111.318 108.800 0.009 0.000 2.556 120 G HA2 -0.286 3.740 3.960 0.109 0.000 0.220 120 G HA3 -0.286 3.740 3.960 0.109 0.000 0.220 120 G C 1.204 176.107 174.900 0.005 0.000 1.156 120 G CA 1.190 46.293 45.100 0.006 0.000 0.766 120 G HN 0.539 nan 8.290 nan 0.000 0.583 121 D N 0.190 120.593 120.400 0.005 0.000 2.378 121 D HA 0.026 4.732 4.640 0.109 0.000 0.222 121 D C 1.035 177.339 176.300 0.006 0.000 0.980 121 D CA 0.309 54.312 54.000 0.005 0.000 0.907 121 D CB 0.088 40.891 40.800 0.005 0.000 0.899 121 D HN 0.272 nan 8.370 nan 0.000 0.527 122 L N 1.310 122.537 121.223 0.008 0.000 2.289 122 L HA 0.185 4.591 4.340 0.109 0.000 0.285 122 L C 0.933 177.807 176.870 0.007 0.000 1.049 122 L CA -0.617 54.228 54.840 0.009 0.000 0.804 122 L CB 1.495 43.561 42.059 0.012 0.000 1.195 122 L HN -0.123 nan 8.230 nan 0.000 0.428 123 S N 1.065 116.769 115.700 0.007 0.000 2.632 123 S HA 0.162 4.697 4.470 0.109 0.000 0.267 123 S C 0.883 175.486 174.600 0.006 0.000 1.276 123 S CA -0.738 57.466 58.200 0.006 0.000 0.998 123 S CB 1.600 64.803 63.200 0.005 0.000 0.953 123 S HN 0.570 nan 8.310 nan 0.000 0.547 124 E N 1.251 121.455 120.200 0.005 0.000 2.130 124 E HA -0.177 4.239 4.350 0.109 0.000 0.196 124 E C 1.450 178.053 176.600 0.006 0.000 0.998 124 E CA 1.514 57.917 56.400 0.005 0.000 0.806 124 E CB -0.498 29.204 29.700 0.004 0.000 0.738 124 E HN 0.706 nan 8.360 nan 0.000 0.459 125 D N 0.583 120.987 120.400 0.006 0.000 2.092 125 D HA -0.159 4.546 4.640 0.109 0.000 0.193 125 D C 1.868 178.173 176.300 0.007 0.000 0.994 125 D CA 1.055 55.058 54.000 0.006 0.000 0.828 125 D CB -0.191 40.612 40.800 0.005 0.000 0.963 125 D HN 0.381 nan 8.370 nan 0.000 0.450 126 E N 0.437 120.641 120.200 0.007 0.000 2.110 126 E HA -0.103 4.313 4.350 0.109 0.000 0.193 126 E C 2.383 178.990 176.600 0.011 0.000 0.988 126 E CA 0.419 56.825 56.400 0.009 0.000 0.804 126 E CB 0.068 29.773 29.700 0.009 0.000 0.745 126 E HN 0.048 nan 8.360 nan 0.000 0.458 127 V N 1.973 121.893 119.914 0.011 0.000 2.252 127 V HA -0.297 3.889 4.120 0.109 0.000 0.249 127 V C 2.492 178.593 176.094 0.013 0.000 1.056 127 V CA 2.181 64.488 62.300 0.013 0.000 1.022 127 V CB -0.599 31.231 31.823 0.011 0.000 0.641 127 V HN 0.377 nan 8.190 nan 0.000 0.445 128 I N -1.273 119.303 120.570 0.010 0.000 2.353 128 I HA -0.115 4.121 4.170 0.109 0.000 0.248 128 I C 2.221 178.345 176.117 0.010 0.000 1.119 128 I CA 1.558 62.864 61.300 0.010 0.000 1.417 128 I CB -0.585 37.420 38.000 0.008 0.000 1.078 128 I HN 0.256 nan 8.210 nan 0.000 0.421 129 L N 0.956 122.185 121.223 0.010 0.000 2.017 129 L HA -0.093 4.312 4.340 0.109 0.000 0.208 129 L C 2.417 179.294 176.870 0.011 0.000 1.073 129 L CA 1.886 56.732 54.840 0.010 0.000 0.745 129 L CB -0.817 41.247 42.059 0.009 0.000 0.894 129 L HN 0.188 nan 8.230 nan 0.000 0.432 130 V N -0.497 119.424 119.914 0.013 0.000 2.343 130 V HA -0.245 3.940 4.120 0.109 0.000 0.247 130 V C 2.524 178.629 176.094 0.018 0.000 1.051 130 V CA 1.641 63.950 62.300 0.016 0.000 1.036 130 V CB -0.712 31.122 31.823 0.018 0.000 0.654 130 V HN 0.513 nan 8.190 nan 0.000 0.451 131 L N 0.538 121.772 121.223 0.018 0.000 2.017 131 L HA -0.164 4.242 4.340 0.109 0.000 0.208 131 L C 2.087 178.967 176.870 0.017 0.000 1.073 131 L CA 2.066 56.918 54.840 0.020 0.000 0.745 131 L CB -1.033 41.037 42.059 0.018 0.000 0.894 131 L HN 0.299 nan 8.230 nan 0.000 0.432 132 D N -0.390 120.019 120.400 0.014 0.000 2.149 132 D HA -0.219 4.487 4.640 0.109 0.000 0.198 132 D C 2.216 178.523 176.300 0.012 0.000 0.990 132 D CA 1.315 55.322 54.000 0.012 0.000 0.839 132 D CB 0.031 40.837 40.800 0.010 0.000 0.948 132 D HN 0.269 nan 8.370 nan 0.000 0.460 133 K N 0.306 120.713 120.400 0.012 0.000 2.031 133 K HA 0.021 4.407 4.320 0.109 0.000 0.205 133 K C 2.171 178.779 176.600 0.014 0.000 1.049 133 K CA 0.548 56.842 56.287 0.012 0.000 0.939 133 K CB -0.103 32.404 32.500 0.012 0.000 0.717 133 K HN 0.259 nan 8.250 nan 0.000 0.438 134 I N -2.158 118.422 120.570 0.018 0.000 2.676 134 I HA -0.111 4.125 4.170 0.109 0.000 0.259 134 I C 1.612 177.740 176.117 0.019 0.000 1.194 134 I CA 1.067 62.380 61.300 0.021 0.000 1.473 134 I CB -0.190 37.827 38.000 0.029 0.000 1.096 134 I HN -0.088 nan 8.210 nan 0.000 0.443 135 S N 1.488 117.199 115.700 0.018 0.000 2.382 135 S HA -0.113 4.423 4.470 0.109 0.000 0.228 135 S C 1.960 176.565 174.600 0.010 0.000 1.027 135 S CA 1.363 59.572 58.200 0.016 0.000 0.991 135 S CB -0.210 62.999 63.200 0.015 0.000 0.823 135 S HN 0.506 nan 8.310 nan 0.000 0.469 136 K N 0.742 121.147 120.400 0.008 0.000 2.057 136 K HA 0.026 4.411 4.320 0.109 0.000 0.206 136 K C 1.959 178.561 176.600 0.002 0.000 1.050 136 K CA 1.048 57.338 56.287 0.004 0.000 0.935 136 K CB -0.296 32.207 32.500 0.004 0.000 0.715 136 K HN 0.349 nan 8.250 nan 0.000 0.439 137 I N 0.984 121.557 120.570 0.004 0.000 2.179 137 I HA -0.290 3.945 4.170 0.109 0.000 0.242 137 I C 2.387 178.502 176.117 -0.003 0.000 1.088 137 I CA 0.780 62.081 61.300 0.002 0.000 1.357 137 I CB -0.266 37.737 38.000 0.006 0.000 1.051 137 I HN 0.122 nan 8.210 nan 0.000 0.409 138 L N 1.261 122.484 121.223 0.001 0.000 2.042 138 L HA -0.245 4.161 4.340 0.109 0.000 0.210 138 L C 2.445 179.308 176.870 -0.011 0.000 1.076 138 L CA 1.941 56.779 54.840 -0.004 0.000 0.749 138 L CB -0.726 41.336 42.059 0.006 0.000 0.893 138 L HN 0.099 nan 8.230 nan 0.000 0.432 139 K N -1.070 119.326 120.400 -0.006 0.000 2.063 139 K HA -0.253 4.132 4.320 0.109 0.000 0.208 139 K C 2.365 178.957 176.600 -0.014 0.000 1.048 139 K CA 1.438 57.720 56.287 -0.009 0.000 0.928 139 K CB -0.086 32.411 32.500 -0.004 0.000 0.713 139 K HN 0.131 nan 8.250 nan 0.000 0.442 140 R N 0.942 121.434 120.500 -0.013 0.000 2.062 140 R HA -0.008 4.397 4.340 0.109 0.000 0.231 140 R C 2.125 178.411 176.300 -0.023 0.000 1.136 140 R CA 1.207 57.298 56.100 -0.016 0.000 0.948 140 R CB -0.683 29.610 30.300 -0.012 0.000 0.845 140 R HN 0.253 nan 8.270 nan 0.000 0.430 141 I N 1.116 121.670 120.570 -0.026 0.000 2.493 141 I HA -0.164 4.071 4.170 0.109 0.000 0.254 141 I C 1.488 177.575 176.117 -0.050 0.000 1.160 141 I CA 1.436 62.714 61.300 -0.037 0.000 1.445 141 I CB -0.562 37.415 38.000 -0.039 0.000 1.086 141 I HN 0.356 nan 8.210 nan 0.000 0.433 142 E N 0.495 120.668 120.200 -0.045 0.000 2.338 142 E HA -0.209 4.206 4.350 0.109 0.000 0.197 142 E C 1.883 178.451 176.600 -0.052 0.000 1.007 142 E CA 0.944 57.311 56.400 -0.054 0.000 0.849 142 E CB 0.203 29.877 29.700 -0.044 0.000 0.774 142 E HN 0.669 nan 8.360 nan 0.000 0.506 143 E N -0.521 119.654 120.200 -0.041 0.000 2.251 143 E HA -0.075 4.341 4.350 0.109 0.000 0.194 143 E C 1.797 178.373 176.600 -0.040 0.000 0.964 143 E CA 0.158 56.536 56.400 -0.037 0.000 0.868 143 E CB -0.068 29.616 29.700 -0.027 0.000 0.828 143 E HN 0.145 nan 8.360 nan 0.000 0.481 144 I N 2.979 123.524 120.570 -0.041 0.000 2.202 144 I HA -0.242 3.993 4.170 0.109 0.000 0.242 144 I C 2.306 178.391 176.117 -0.052 0.000 1.091 144 I CA 1.460 62.736 61.300 -0.040 0.000 1.368 144 I CB -0.569 37.409 38.000 -0.036 0.000 1.058 144 I HN 0.034 nan 8.210 nan 0.000 0.410 145 S N -0.062 115.597 115.700 -0.069 0.000 2.434 145 S HA -0.231 4.305 4.470 0.109 0.000 0.243 145 S C 0.769 175.317 174.600 -0.087 0.000 1.045 145 S CA 1.272 59.417 58.200 -0.092 0.000 1.019 145 S CB -0.630 62.494 63.200 -0.126 0.000 0.811 145 S HN 0.594 nan 8.310 nan 0.000 0.485 146 Q N 0.000 119.758 119.800 -0.071 0.000 2.315 146 Q HA 0.000 4.406 4.340 0.109 0.000 0.214 146 Q CA 0.000 55.767 55.803 -0.061 0.000 1.022 146 Q CB 0.000 28.695 28.738 -0.071 0.000 1.108 146 Q HN 0.000 nan 8.270 nan 0.000 0.481