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 1rc5_1_A DATA FIRST_RESID 0 DATA SEQUENCE GMKMLEQLEK KLGYTFKDKS LLEKALTHVS YSKKEHYETL EFLGDALVNF DATA SEQUENCE FIVDLLVQYS PNKREGFLSP LKAYLISEEF FNLLAQKLEL HKFIRIKRGK DATA SEQUENCE INETIIGDVF EALWAAVYID SGRDANFTRE LFYKLFKEDI LSAIKEGR 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 4.005 3.960 0.076 0.000 0.244 0 G C 0.000 174.897 174.900 -0.005 0.000 0.946 0 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 1 M N -1.740 117.860 119.600 -0.000 0.000 7.319 1 M HA -0.175 4.350 4.480 0.076 0.000 0.207 1 M C -0.343 175.965 176.300 0.014 0.000 0.480 1 M CA 1.812 57.117 55.300 0.008 0.000 1.311 1 M CB -0.761 31.846 32.600 0.011 0.000 0.421 1 M HN 0.352 nan 8.290 nan 0.000 0.201 2 K N 0.156 120.567 120.400 0.018 0.000 3.101 2 K HA 0.416 4.781 4.320 0.076 0.000 0.229 2 K C -0.082 176.533 176.600 0.026 0.000 1.232 2 K CA 0.495 56.793 56.287 0.018 0.000 1.210 2 K CB 0.170 32.677 32.500 0.011 0.000 1.284 2 K HN 0.572 nan 8.250 nan 0.000 0.448 3 M N -1.602 118.028 119.600 0.050 0.000 1.426 3 M HA 0.006 4.532 4.480 0.076 0.000 0.169 3 M C 0.340 176.747 176.300 0.178 0.000 1.025 3 M CA 0.404 55.763 55.300 0.098 0.000 0.673 3 M CB -0.104 32.529 32.600 0.055 0.000 1.653 3 M HN 0.132 nan 8.290 nan 0.000 0.635 4 L N 1.346 122.632 121.223 0.105 0.000 2.010 4 L HA -0.343 4.043 4.340 0.076 0.000 0.219 4 L C 1.725 178.590 176.870 -0.008 0.000 1.077 4 L CA 2.463 57.321 54.840 0.031 0.000 0.773 4 L CB -0.795 41.241 42.059 -0.037 0.000 0.892 4 L HN 0.528 nan 8.230 nan 0.000 0.436 5 E N -0.759 119.447 120.200 0.009 0.000 2.208 5 E HA -0.307 4.089 4.350 0.076 0.000 0.202 5 E C 2.150 178.753 176.600 0.006 0.000 1.014 5 E CA 1.401 57.801 56.400 0.001 0.000 0.819 5 E CB -0.068 29.639 29.700 0.012 0.000 0.735 5 E HN 0.489 nan 8.360 nan 0.000 0.469 6 Q N -0.174 119.660 119.800 0.057 0.000 2.269 6 Q HA -0.022 4.364 4.340 0.076 0.000 0.201 6 Q C 2.052 178.024 176.000 -0.046 0.000 0.946 6 Q CA 0.406 56.252 55.803 0.073 0.000 0.877 6 Q CB -0.191 28.662 28.738 0.192 0.000 0.963 6 Q HN 0.221 nan 8.270 nan 0.000 0.472 7 L N 1.413 122.474 121.223 -0.270 0.000 2.093 7 L HA -0.120 4.266 4.340 0.076 0.000 0.208 7 L C 1.646 178.331 176.870 -0.308 0.000 1.085 7 L CA 1.836 56.254 54.840 -0.704 0.000 0.755 7 L CB -0.530 40.850 42.059 -1.132 0.000 0.904 7 L HN 0.172 nan 8.230 nan 0.000 0.435 8 E N -0.706 119.393 120.200 -0.168 0.000 2.077 8 E HA -0.259 4.136 4.350 0.076 0.000 0.193 8 E C 2.026 178.612 176.600 -0.023 0.000 0.989 8 E CA 1.112 57.482 56.400 -0.050 0.000 0.800 8 E CB -0.094 29.587 29.700 -0.031 0.000 0.746 8 E HN 0.176 nan 8.360 nan 0.000 0.452 9 K N 1.465 121.848 120.400 -0.028 0.000 2.103 9 K HA -0.064 4.302 4.320 0.076 0.000 0.204 9 K C 1.774 178.372 176.600 -0.004 0.000 1.052 9 K CA 1.183 57.467 56.287 -0.005 0.000 0.945 9 K CB -0.005 32.498 32.500 0.005 0.000 0.722 9 K HN -0.094 nan 8.250 nan 0.000 0.443 10 K N -0.249 120.138 120.400 -0.022 0.000 2.001 10 K HA -0.070 4.296 4.320 0.076 0.000 0.208 10 K C 1.875 178.465 176.600 -0.016 0.000 1.048 10 K CA 1.067 57.346 56.287 -0.015 0.000 0.932 10 K CB -0.275 32.212 32.500 -0.022 0.000 0.715 10 K HN -0.018 nan 8.250 nan 0.000 0.437 11 L N 0.104 121.308 121.223 -0.032 0.000 2.127 11 L HA -0.085 4.300 4.340 0.076 0.000 0.211 11 L C 1.122 178.018 176.870 0.043 0.000 1.089 11 L CA 2.257 57.092 54.840 -0.009 0.000 0.757 11 L CB -0.553 41.490 42.059 -0.027 0.000 0.899 11 L HN 0.550 nan 8.230 nan 0.000 0.434 12 G N -2.718 106.116 108.800 0.056 0.000 2.136 12 G HA2 -0.343 3.662 3.960 0.076 0.000 0.242 12 G HA3 -0.343 3.662 3.960 0.076 0.000 0.242 12 G C -0.021 174.997 174.900 0.196 0.000 0.989 12 G CA 0.255 45.405 45.100 0.083 0.000 0.682 12 G HN 0.448 nan 8.290 nan 0.000 0.522 13 Y N 0.687 121.013 120.300 0.043 0.000 2.433 13 Y HA 0.599 5.191 4.550 0.070 0.000 0.337 13 Y C -0.286 175.670 175.900 0.092 0.000 1.026 13 Y CA -0.486 57.660 58.100 0.077 0.000 1.037 13 Y CB 1.676 40.182 38.460 0.075 0.000 1.245 13 Y HN 0.121 nan 8.280 nan 0.000 0.443 14 T N 7.145 121.347 114.554 -0.586 0.000 2.767 14 T HA 0.405 4.800 4.350 0.076 0.000 0.284 14 T C -0.693 173.524 174.700 -0.804 0.000 0.973 14 T CA -0.232 61.598 62.100 -0.451 0.000 0.996 14 T CB 0.033 68.757 68.868 -0.240 0.000 0.927 14 T HN 0.341 nan 8.240 nan 0.000 0.456 15 F N 2.211 121.839 119.950 -0.537 0.000 2.418 15 F HA 0.295 4.863 4.527 0.069 0.000 0.341 15 F C 1.766 177.452 175.800 -0.191 0.000 1.120 15 F CA -0.579 57.235 58.000 -0.310 0.000 1.232 15 F CB 0.900 39.843 39.000 -0.096 0.000 1.175 15 F HN 0.524 nan 8.300 nan 0.000 0.569 16 K N -0.015 120.397 120.400 0.021 0.000 2.186 16 K HA -0.035 4.330 4.320 0.076 0.000 0.202 16 K C -0.004 176.642 176.600 0.077 0.000 1.052 16 K CA 0.718 57.017 56.287 0.021 0.000 0.965 16 K CB 0.088 32.585 32.500 -0.006 0.000 0.746 16 K HN 0.403 nan 8.250 nan 0.000 0.457 17 D N 0.990 121.487 120.400 0.162 0.000 2.373 17 D HA 0.094 4.779 4.640 0.076 0.000 0.227 17 D C 0.261 176.650 176.300 0.147 0.000 1.091 17 D CA -0.053 54.033 54.000 0.143 0.000 0.840 17 D CB 1.545 42.429 40.800 0.140 0.000 1.060 17 D HN -0.248 nan 8.370 nan 0.000 0.502 18 K N 0.923 121.354 120.400 0.052 0.000 2.025 18 K HA -0.101 4.265 4.320 0.076 0.000 0.207 18 K C 1.966 178.525 176.600 -0.068 0.000 1.049 18 K CA 1.202 57.473 56.287 -0.026 0.000 0.933 18 K CB -0.192 32.296 32.500 -0.020 0.000 0.714 18 K HN 0.422 nan 8.250 nan 0.000 0.438 19 S N 0.352 116.040 115.700 -0.019 0.000 2.474 19 S HA -0.096 4.420 4.470 0.076 0.000 0.235 19 S C 1.794 176.382 174.600 -0.021 0.000 0.997 19 S CA 0.702 58.892 58.200 -0.016 0.000 0.949 19 S CB -0.279 62.928 63.200 0.011 0.000 0.766 19 S HN 0.162 nan 8.310 nan 0.000 0.517 20 L N 1.003 122.226 121.223 0.000 0.000 2.044 20 L HA 0.226 4.611 4.340 0.076 0.000 0.205 20 L C 2.195 179.014 176.870 -0.085 0.000 1.075 20 L CA 1.513 56.379 54.840 0.044 0.000 0.747 20 L CB -1.031 41.148 42.059 0.198 0.000 0.903 20 L HN 0.473 nan 8.230 nan 0.000 0.435 21 L N -0.643 120.333 121.223 -0.410 0.000 2.093 21 L HA -0.122 4.263 4.340 0.076 0.000 0.208 21 L C 2.245 178.917 176.870 -0.329 0.000 1.085 21 L CA 1.581 55.992 54.840 -0.715 0.000 0.755 21 L CB -0.737 40.459 42.059 -1.438 0.000 0.904 21 L HN 0.356 nan 8.230 nan 0.000 0.435 22 E N -0.065 120.006 120.200 -0.215 0.000 2.058 22 E HA -0.288 4.107 4.350 0.076 0.000 0.194 22 E C 2.108 178.688 176.600 -0.034 0.000 0.997 22 E CA 1.568 57.906 56.400 -0.103 0.000 0.801 22 E CB -0.263 29.404 29.700 -0.055 0.000 0.746 22 E HN 0.477 nan 8.360 nan 0.000 0.450 23 K N 0.719 121.115 120.400 -0.007 0.000 2.152 23 K HA -0.158 4.207 4.320 0.076 0.000 0.206 23 K C 1.996 178.654 176.600 0.097 0.000 1.048 23 K CA 1.211 57.529 56.287 0.053 0.000 0.933 23 K CB -0.080 32.446 32.500 0.045 0.000 0.721 23 K HN 0.099 nan 8.250 nan 0.000 0.447 24 A N 0.878 123.726 122.820 0.047 0.000 2.014 24 A HA -0.022 4.343 4.320 0.076 0.000 0.218 24 A C 1.875 179.498 177.584 0.066 0.000 1.163 24 A CA 0.846 52.925 52.037 0.071 0.000 0.652 24 A CB -0.199 18.797 19.000 -0.007 0.000 0.808 24 A HN 0.322 nan 8.150 nan 0.000 0.449 25 L N -0.401 120.838 121.223 0.027 0.000 2.592 25 L HA 0.083 4.468 4.340 0.076 0.000 0.227 25 L C 0.083 177.024 176.870 0.117 0.000 1.127 25 L CA 0.106 54.965 54.840 0.031 0.000 0.884 25 L CB 0.092 42.138 42.059 -0.021 0.000 1.065 25 L HN 0.074 nan 8.230 nan 0.000 0.457 26 T N -0.223 114.449 114.554 0.196 0.000 2.743 26 T HA 0.172 4.567 4.350 0.076 0.000 0.292 26 T C -0.177 174.726 174.700 0.340 0.000 0.972 26 T CA -0.321 61.889 62.100 0.183 0.000 0.967 26 T CB 0.577 69.525 68.868 0.132 0.000 0.926 26 T HN 0.065 nan 8.240 nan 0.000 0.459 27 H N 3.029 122.230 119.070 0.219 0.000 2.732 27 H HA 0.119 4.717 4.556 0.070 0.000 0.351 27 H C 1.356 176.678 175.328 -0.010 0.000 1.090 27 H CA -0.136 55.980 56.048 0.114 0.000 1.431 27 H CB 1.265 31.128 29.762 0.168 0.000 1.447 27 H HN 0.463 nan 8.280 nan 0.000 0.582 28 V N 4.147 123.695 119.914 -0.610 0.000 2.688 28 V HA -0.255 3.911 4.120 0.076 0.000 0.256 28 V C 2.166 178.168 176.094 -0.153 0.000 1.084 28 V CA 2.574 64.466 62.300 -0.680 0.000 1.103 28 V CB -0.722 30.279 31.823 -1.370 0.000 0.688 28 V HN 0.863 nan 8.190 nan 0.000 0.480 29 S N -1.434 114.411 115.700 0.243 0.000 2.442 29 S HA -0.227 4.289 4.470 0.076 0.000 0.236 29 S C 1.879 176.586 174.600 0.177 0.000 1.007 29 S CA 1.676 60.018 58.200 0.236 0.000 0.965 29 S CB -0.637 62.734 63.200 0.286 0.000 0.773 29 S HN 0.820 nan 8.310 nan 0.000 0.504 30 Y N 1.464 121.817 120.300 0.089 0.000 2.479 30 Y HA 0.422 5.024 4.550 0.086 0.000 0.283 30 Y C 0.843 176.768 175.900 0.043 0.000 1.109 30 Y CA 0.439 58.578 58.100 0.065 0.000 1.239 30 Y CB 0.564 39.081 38.460 0.095 0.000 1.108 30 Y HN 0.377 nan 8.280 nan 0.000 0.548 31 S N 0.232 116.049 115.700 0.194 0.000 2.446 31 S HA 0.235 4.751 4.470 0.076 0.000 0.230 31 S C -0.008 174.647 174.600 0.091 0.000 1.051 31 S CA -0.760 57.514 58.200 0.124 0.000 1.113 31 S CB 0.291 63.617 63.200 0.210 0.000 1.184 31 S HN 0.375 nan 8.310 nan 0.000 0.435 32 K N 3.042 123.457 120.400 0.025 0.000 2.152 32 K HA -0.117 4.249 4.320 0.076 0.000 0.206 32 K C 1.796 178.492 176.600 0.161 0.000 1.048 32 K CA 1.234 57.532 56.287 0.018 0.000 0.933 32 K CB -0.021 32.473 32.500 -0.010 0.000 0.721 32 K HN 0.447 nan 8.250 nan 0.000 0.447 33 K N 0.960 121.428 120.400 0.114 0.000 2.007 33 K HA -0.034 4.332 4.320 0.076 0.000 0.206 33 K C 0.137 176.793 176.600 0.093 0.000 1.047 33 K CA 0.947 57.288 56.287 0.090 0.000 0.937 33 K CB 0.459 32.990 32.500 0.051 0.000 0.718 33 K HN 0.042 nan 8.250 nan 0.000 0.438 34 E N 1.471 121.740 120.200 0.114 0.000 2.346 34 E HA 0.097 4.493 4.350 0.076 0.000 0.239 34 E C -0.979 175.694 176.600 0.122 0.000 0.943 34 E CA -0.339 56.102 56.400 0.069 0.000 0.751 34 E CB 1.049 30.785 29.700 0.060 0.000 1.241 34 E HN 0.423 nan 8.360 nan 0.000 0.423 35 H N 0.023 119.087 119.070 -0.010 0.000 2.855 35 H HA 0.166 4.766 4.556 0.072 0.000 0.363 35 H C 0.443 175.749 175.328 -0.037 0.000 1.185 35 H CA -0.853 55.166 56.048 -0.047 0.000 1.174 35 H CB 0.523 30.185 29.762 -0.166 0.000 1.857 35 H HN 0.346 nan 8.280 nan 0.000 0.565 36 Y N -0.521 119.837 120.300 0.098 0.000 2.651 36 Y HA -0.007 4.609 4.550 0.110 0.000 0.296 36 Y C 1.971 177.881 175.900 0.016 0.000 1.150 36 Y CA 0.880 59.007 58.100 0.045 0.000 1.348 36 Y CB -0.500 38.010 38.460 0.084 0.000 0.983 36 Y HN 0.760 nan 8.280 nan 0.000 0.555 37 E N 0.744 120.861 120.200 -0.140 0.000 2.097 37 E HA -0.199 4.197 4.350 0.076 0.000 0.196 37 E C 1.360 177.996 176.600 0.059 0.000 1.000 37 E CA 2.041 58.420 56.400 -0.035 0.000 0.804 37 E CB -0.016 29.599 29.700 -0.142 0.000 0.740 37 E HN 0.611 nan 8.360 nan 0.000 0.454 38 T N 0.912 115.453 114.554 -0.020 0.000 2.937 38 T HA 0.014 4.409 4.350 0.076 0.000 0.260 38 T C 1.911 176.704 174.700 0.155 0.000 1.051 38 T CA 0.447 62.574 62.100 0.045 0.000 1.141 38 T CB -0.052 68.795 68.868 -0.036 0.000 0.879 38 T HN 0.117 nan 8.240 nan 0.000 0.459 39 L N 1.133 122.437 121.223 0.135 0.000 2.012 39 L HA -0.136 4.250 4.340 0.076 0.000 0.210 39 L C 2.799 179.784 176.870 0.192 0.000 1.073 39 L CA 1.541 56.477 54.840 0.160 0.000 0.748 39 L CB -0.557 41.588 42.059 0.143 0.000 0.891 39 L HN 0.335 nan 8.230 nan 0.000 0.431 40 E N -0.039 120.307 120.200 0.244 0.000 2.130 40 E HA -0.284 4.111 4.350 0.076 0.000 0.196 40 E C 2.162 178.908 176.600 0.243 0.000 0.998 40 E CA 1.394 57.945 56.400 0.253 0.000 0.806 40 E CB -0.085 29.834 29.700 0.365 0.000 0.738 40 E HN 0.358 nan 8.360 nan 0.000 0.459 41 F N 1.244 121.253 119.950 0.099 0.000 2.075 41 F HA -0.196 4.375 4.527 0.074 0.000 0.297 41 F C 2.202 178.036 175.800 0.056 0.000 1.113 41 F CA 1.290 59.332 58.000 0.070 0.000 1.218 41 F CB -0.450 38.580 39.000 0.049 0.000 0.984 41 F HN 0.036 nan 8.300 nan 0.000 0.472 42 L N -0.506 120.813 121.223 0.161 0.000 1.976 42 L HA -0.165 4.221 4.340 0.076 0.000 0.209 42 L C 2.581 179.435 176.870 -0.026 0.000 1.071 42 L CA 1.905 56.785 54.840 0.067 0.000 0.746 42 L CB -1.416 40.736 42.059 0.154 0.000 0.890 42 L HN 0.316 nan 8.230 nan 0.000 0.432 43 G N -0.787 108.025 108.800 0.019 0.000 2.485 43 G HA2 -0.356 3.649 3.960 0.076 0.000 0.221 43 G HA3 -0.356 3.649 3.960 0.076 0.000 0.221 43 G C 1.275 176.128 174.900 -0.077 0.000 1.115 43 G CA 0.917 45.994 45.100 -0.039 0.000 0.751 43 G HN 0.455 nan 8.290 nan 0.000 0.567 44 D N 1.280 121.662 120.400 -0.031 0.000 2.092 44 D HA -0.087 4.599 4.640 0.076 0.000 0.193 44 D C 2.767 179.008 176.300 -0.098 0.000 0.994 44 D CA 1.523 55.512 54.000 -0.019 0.000 0.828 44 D CB -0.476 40.288 40.800 -0.059 0.000 0.963 44 D HN 0.239 nan 8.370 nan 0.000 0.450 45 A N 1.290 124.005 122.820 -0.175 0.000 1.902 45 A HA -0.095 4.270 4.320 0.076 0.000 0.217 45 A C 2.546 180.010 177.584 -0.200 0.000 1.181 45 A CA 0.953 52.886 52.037 -0.174 0.000 0.623 45 A CB -0.859 18.023 19.000 -0.198 0.000 0.818 45 A HN 0.408 nan 8.150 nan 0.000 0.443 46 L N 0.083 121.124 121.223 -0.303 0.000 1.971 46 L HA -0.200 4.186 4.340 0.076 0.000 0.215 46 L C 2.537 178.903 176.870 -0.840 0.000 1.072 46 L CA 2.348 56.852 54.840 -0.560 0.000 0.758 46 L CB -0.565 41.164 42.059 -0.550 0.000 0.889 46 L HN 0.308 nan 8.230 nan 0.000 0.433 47 V N -0.042 119.490 119.914 -0.637 0.000 2.358 47 V HA -0.266 3.899 4.120 0.076 0.000 0.246 47 V C 2.243 178.172 176.094 -0.274 0.000 1.047 47 V CA 1.921 63.831 62.300 -0.650 0.000 1.035 47 V CB -0.937 30.695 31.823 -0.319 0.000 0.658 47 V HN 0.533 nan 8.190 nan 0.000 0.452 48 N N 0.240 118.887 118.700 -0.088 0.000 2.149 48 N HA -0.238 4.548 4.740 0.076 0.000 0.188 48 N C 1.639 177.165 175.510 0.025 0.000 1.019 48 N CA 1.720 54.781 53.050 0.018 0.000 0.857 48 N CB -0.328 38.167 38.487 0.014 0.000 0.997 48 N HN 0.459 nan 8.380 nan 0.000 0.426 49 F N 0.264 120.110 119.950 -0.174 0.000 2.084 49 F HA -0.053 4.518 4.527 0.075 0.000 0.296 49 F C 1.733 177.580 175.800 0.079 0.000 1.111 49 F CA 1.199 59.148 58.000 -0.084 0.000 1.224 49 F CB -0.733 38.176 39.000 -0.151 0.000 0.991 49 F HN -0.046 nan 8.300 nan 0.000 0.471 50 F N 0.631 120.258 119.950 -0.538 0.000 2.120 50 F HA -0.201 4.366 4.527 0.068 0.000 0.300 50 F C 2.513 178.218 175.800 -0.157 0.000 1.095 50 F CA 1.191 58.853 58.000 -0.563 0.000 1.249 50 F CB -1.534 37.028 39.000 -0.731 0.000 0.995 50 F HN 0.067 nan 8.300 nan 0.000 0.480 51 I N -1.196 119.455 120.570 0.135 0.000 2.333 51 I HA -0.194 4.022 4.170 0.076 0.000 0.246 51 I C 2.297 178.472 176.117 0.096 0.000 1.106 51 I CA 0.477 61.902 61.300 0.208 0.000 1.411 51 I CB -0.249 37.899 38.000 0.247 0.000 1.082 51 I HN -0.173 nan 8.210 nan 0.000 0.420 52 V N 0.451 120.391 119.914 0.044 0.000 2.358 52 V HA -0.310 3.855 4.120 0.076 0.000 0.246 52 V C 2.216 178.317 176.094 0.012 0.000 1.047 52 V CA 2.056 64.377 62.300 0.035 0.000 1.035 52 V CB -0.573 31.284 31.823 0.057 0.000 0.658 52 V HN 0.459 nan 8.190 nan 0.000 0.452 53 D N 0.117 120.474 120.400 -0.072 0.000 2.133 53 D HA -0.198 4.487 4.640 0.076 0.000 0.192 53 D C 2.078 178.371 176.300 -0.011 0.000 1.001 53 D CA 1.642 55.588 54.000 -0.090 0.000 0.844 53 D CB -0.195 40.420 40.800 -0.308 0.000 0.944 53 D HN 0.373 nan 8.370 nan 0.000 0.447 54 L N -0.301 120.937 121.223 0.026 0.000 2.093 54 L HA -0.155 4.231 4.340 0.076 0.000 0.208 54 L C 2.557 179.491 176.870 0.107 0.000 1.085 54 L CA 0.294 55.162 54.840 0.047 0.000 0.755 54 L CB -0.261 41.790 42.059 -0.015 0.000 0.904 54 L HN 0.129 nan 8.230 nan 0.000 0.435 55 L N -0.661 120.605 121.223 0.071 0.000 1.989 55 L HA -0.213 4.172 4.340 0.076 0.000 0.211 55 L C 2.431 179.343 176.870 0.069 0.000 1.071 55 L CA 1.593 56.475 54.840 0.070 0.000 0.749 55 L CB -0.414 41.671 42.059 0.042 0.000 0.890 55 L HN -0.092 nan 8.230 nan 0.000 0.431 56 V N -0.577 119.362 119.914 0.042 0.000 2.252 56 V HA -0.407 3.758 4.120 0.076 0.000 0.249 56 V C 2.551 178.635 176.094 -0.017 0.000 1.056 56 V CA 2.235 64.550 62.300 0.025 0.000 1.022 56 V CB -0.524 31.311 31.823 0.021 0.000 0.641 56 V HN 0.575 nan 8.190 nan 0.000 0.445 57 Q N -1.414 118.347 119.800 -0.065 0.000 1.967 57 Q HA -0.202 4.184 4.340 0.076 0.000 0.202 57 Q C 1.971 177.786 176.000 -0.307 0.000 0.985 57 Q CA 2.292 57.951 55.803 -0.239 0.000 0.839 57 Q CB -0.165 28.353 28.738 -0.366 0.000 0.906 57 Q HN 0.747 nan 8.270 nan 0.000 0.423 58 Y N -0.297 119.987 120.300 -0.027 0.000 2.457 58 Y HA 0.169 4.766 4.550 0.077 0.000 0.263 58 Y C 0.704 176.616 175.900 0.020 0.000 1.164 58 Y CA -0.287 57.802 58.100 -0.018 0.000 1.274 58 Y CB 0.742 39.178 38.460 -0.041 0.000 1.097 58 Y HN -0.085 nan 8.280 nan 0.000 0.523 59 S N 1.666 117.456 115.700 0.151 0.000 2.510 59 S HA 0.085 4.601 4.470 0.076 0.000 0.279 59 S C -1.685 172.975 174.600 0.100 0.000 1.284 59 S CA -1.275 57.042 58.200 0.195 0.000 1.059 59 S CB 0.861 64.231 63.200 0.284 0.000 0.901 59 S HN 0.049 nan 8.310 nan 0.000 0.491 60 P HA 0.047 nan 4.420 nan 0.000 0.230 60 P C -0.222 176.965 177.300 -0.188 0.000 1.158 60 P CA 0.571 63.639 63.100 -0.052 0.000 0.769 60 P CB 0.051 31.721 31.700 -0.050 0.000 0.807 61 N N -0.094 118.416 118.700 -0.317 0.000 2.346 61 N HA 0.126 4.911 4.740 0.076 0.000 0.289 61 N C 0.478 175.941 175.510 -0.077 0.000 1.027 61 N CA -0.317 52.461 53.050 -0.453 0.000 0.864 61 N CB 1.240 38.975 38.487 -1.254 0.000 1.370 61 N HN -0.383 nan 8.380 nan 0.000 0.481 62 K N 1.664 122.046 120.400 -0.031 0.000 2.323 62 K HA 0.210 4.575 4.320 0.076 0.000 0.197 62 K C 0.251 176.898 176.600 0.079 0.000 1.043 62 K CA 0.223 56.538 56.287 0.047 0.000 0.997 62 K CB 0.002 32.507 32.500 0.008 0.000 0.807 62 K HN 0.471 nan 8.250 nan 0.000 0.497 63 R N 2.040 122.577 120.500 0.062 0.000 2.486 63 R HA -0.099 4.286 4.340 0.076 0.000 0.303 63 R C 1.243 177.620 176.300 0.129 0.000 0.958 63 R CA 0.240 56.386 56.100 0.077 0.000 1.077 63 R CB 0.289 30.623 30.300 0.058 0.000 0.921 63 R HN 0.271 nan 8.270 nan 0.000 0.406 64 E N 3.201 123.452 120.200 0.084 0.000 2.147 64 E HA -0.212 4.183 4.350 0.076 0.000 0.199 64 E C 1.612 178.255 176.600 0.071 0.000 1.005 64 E CA 1.975 58.417 56.400 0.071 0.000 0.810 64 E CB -0.243 29.483 29.700 0.044 0.000 0.736 64 E HN 0.782 nan 8.360 nan 0.000 0.460 65 G N -0.951 107.897 108.800 0.080 0.000 2.470 65 G HA2 -0.244 3.761 3.960 0.076 0.000 0.220 65 G HA3 -0.244 3.761 3.960 0.076 0.000 0.220 65 G C 1.282 176.249 174.900 0.112 0.000 1.121 65 G CA 0.736 45.881 45.100 0.074 0.000 0.766 65 G HN 0.407 nan 8.290 nan 0.000 0.553 66 F N 0.250 120.199 119.950 -0.001 0.000 2.446 66 F HA 0.355 4.929 4.527 0.078 0.000 0.292 66 F C 2.221 178.021 175.800 -0.000 0.000 1.096 66 F CA 0.180 58.179 58.000 -0.002 0.000 1.438 66 F CB 0.039 39.038 39.000 -0.002 0.000 1.107 66 F HN 0.015 nan 8.300 nan 0.000 0.546 67 L N -0.492 120.744 121.223 0.022 0.000 1.988 67 L HA -0.201 4.184 4.340 0.076 0.000 0.207 67 L C 2.607 179.405 176.870 -0.120 0.000 1.071 67 L CA 1.562 56.369 54.840 -0.055 0.000 0.744 67 L CB -1.099 40.990 42.059 0.050 0.000 0.893 67 L HN 0.007 nan 8.230 nan 0.000 0.433 68 S N -0.186 115.477 115.700 -0.063 0.000 2.390 68 S HA -0.201 4.314 4.470 0.076 0.000 0.234 68 S C -0.407 174.140 174.600 -0.088 0.000 1.063 68 S CA 2.212 60.378 58.200 -0.056 0.000 1.108 68 S CB -1.354 61.828 63.200 -0.030 0.000 0.975 68 S HN 0.254 nan 8.310 nan 0.000 0.442 69 P HA -0.118 nan 4.420 nan 0.000 0.210 69 P C 1.681 178.908 177.300 -0.123 0.000 1.185 69 P CA 1.106 64.129 63.100 -0.128 0.000 0.924 69 P CB -0.308 31.286 31.700 -0.177 0.000 0.786 70 L N -1.143 119.961 121.223 -0.198 0.000 2.051 70 L HA -0.220 4.165 4.340 0.076 0.000 0.214 70 L C 2.448 179.269 176.870 -0.082 0.000 1.076 70 L CA 2.049 56.806 54.840 -0.138 0.000 0.758 70 L CB -1.827 40.094 42.059 -0.230 0.000 0.890 70 L HN -0.120 nan 8.230 nan 0.000 0.433 71 K N 1.123 121.465 120.400 -0.096 0.000 2.032 71 K HA -0.194 4.171 4.320 0.076 0.000 0.209 71 K C 2.210 178.775 176.600 -0.057 0.000 1.048 71 K CA 1.788 58.036 56.287 -0.065 0.000 0.927 71 K CB -0.365 32.109 32.500 -0.044 0.000 0.712 71 K HN 0.408 nan 8.250 nan 0.000 0.441 72 A N 0.409 123.203 122.820 -0.043 0.000 1.948 72 A HA -0.220 4.145 4.320 0.076 0.000 0.220 72 A C 2.123 179.706 177.584 -0.002 0.000 1.177 72 A CA 1.708 53.727 52.037 -0.030 0.000 0.636 72 A CB -0.787 18.199 19.000 -0.024 0.000 0.815 72 A HN 0.583 nan 8.150 nan 0.000 0.449 73 Y N 0.306 120.526 120.300 -0.134 0.000 2.206 73 Y HA -0.003 4.598 4.550 0.085 0.000 0.292 73 Y C 1.861 177.667 175.900 -0.157 0.000 1.123 73 Y CA 1.329 59.345 58.100 -0.141 0.000 1.142 73 Y CB -0.533 37.824 38.460 -0.170 0.000 1.006 73 Y HN 0.177 nan 8.280 nan 0.000 0.518 74 L N 0.814 121.795 121.223 -0.402 0.000 2.189 74 L HA -0.205 4.180 4.340 0.076 0.000 0.214 74 L C 1.950 178.784 176.870 -0.061 0.000 1.097 74 L CA 1.845 56.412 54.840 -0.456 0.000 0.764 74 L CB -0.703 41.203 42.059 -0.254 0.000 0.900 74 L HN 0.446 nan 8.230 nan 0.000 0.436 75 I N -3.660 116.812 120.570 -0.164 0.000 3.928 75 I HA 0.158 4.373 4.170 0.076 0.000 0.335 75 I C 1.289 177.029 176.117 -0.629 0.000 1.325 75 I CA -0.451 60.608 61.300 -0.401 0.000 1.107 75 I CB -0.139 37.727 38.000 -0.223 0.000 1.014 75 I HN 0.075 nan 8.210 nan 0.000 0.400 76 S N 1.365 116.859 115.700 -0.344 0.000 2.576 76 S HA -0.046 4.469 4.470 0.076 0.000 0.272 76 S C 1.161 175.572 174.600 -0.314 0.000 1.352 76 S CA 0.176 58.240 58.200 -0.227 0.000 1.021 76 S CB 1.074 64.269 63.200 -0.009 0.000 0.887 76 S HN 0.591 nan 8.310 nan 0.000 0.542 77 E N 0.636 120.728 120.200 -0.180 0.000 2.347 77 E HA -0.154 4.241 4.350 0.076 0.000 0.196 77 E C 1.029 177.619 176.600 -0.016 0.000 1.008 77 E CA 0.921 57.262 56.400 -0.097 0.000 0.852 77 E CB -0.110 29.575 29.700 -0.024 0.000 0.783 77 E HN 0.762 nan 8.360 nan 0.000 0.505 78 E N 0.410 120.616 120.200 0.011 0.000 2.028 78 E HA -0.127 4.269 4.350 0.076 0.000 0.191 78 E C 1.495 178.133 176.600 0.062 0.000 0.988 78 E CA 1.228 57.669 56.400 0.068 0.000 0.799 78 E CB -0.499 29.290 29.700 0.149 0.000 0.755 78 E HN 0.336 nan 8.360 nan 0.000 0.447 79 F N -0.179 119.690 119.950 -0.135 0.000 2.259 79 F HA -0.076 4.528 4.527 0.129 0.000 0.298 79 F C 1.683 177.419 175.800 -0.106 0.000 1.088 79 F CA 0.756 58.614 58.000 -0.237 0.000 1.358 79 F CB -0.047 38.581 39.000 -0.621 0.000 1.040 79 F HN -0.041 nan 8.300 nan 0.000 0.505 80 F N 0.932 120.675 119.950 -0.345 0.000 2.216 80 F HA -0.187 4.389 4.527 0.082 0.000 0.300 80 F C 2.393 177.762 175.800 -0.720 0.000 1.085 80 F CA 0.984 58.631 58.000 -0.587 0.000 1.326 80 F CB -1.344 37.488 39.000 -0.279 0.000 1.027 80 F HN 0.093 nan 8.300 nan 0.000 0.497 81 N N 0.277 118.845 118.700 -0.219 0.000 2.188 81 N HA -0.115 4.670 4.740 0.076 0.000 0.184 81 N C 2.145 177.490 175.510 -0.275 0.000 1.018 81 N CA 0.690 53.619 53.050 -0.202 0.000 0.858 81 N CB -0.240 38.203 38.487 -0.073 0.000 0.989 81 N HN 0.265 nan 8.380 nan 0.000 0.426 82 L N 1.246 122.269 121.223 -0.334 0.000 2.013 82 L HA -0.189 4.196 4.340 0.076 0.000 0.212 82 L C 2.303 178.900 176.870 -0.455 0.000 1.073 82 L CA 1.225 55.857 54.840 -0.346 0.000 0.753 82 L CB -0.605 41.214 42.059 -0.400 0.000 0.890 82 L HN 0.195 nan 8.230 nan 0.000 0.432 83 L N -0.781 119.961 121.223 -0.801 0.000 2.109 83 L HA -0.101 4.284 4.340 0.076 0.000 0.207 83 L C 2.851 179.352 176.870 -0.616 0.000 1.086 83 L CA 0.983 55.282 54.840 -0.900 0.000 0.760 83 L CB -0.889 40.228 42.059 -1.569 0.000 0.910 83 L HN 0.212 nan 8.230 nan 0.000 0.437 84 A N -0.004 122.419 122.820 -0.663 0.000 1.972 84 A HA -0.220 4.145 4.320 0.076 0.000 0.219 84 A C 2.219 179.800 177.584 -0.005 0.000 1.169 84 A CA 1.242 53.143 52.037 -0.227 0.000 0.635 84 A CB -0.434 18.466 19.000 -0.167 0.000 0.810 84 A HN 0.461 nan 8.150 nan 0.000 0.446 85 Q N -0.487 119.286 119.800 -0.045 0.000 2.197 85 Q HA -0.233 4.153 4.340 0.076 0.000 0.207 85 Q C 1.782 177.837 176.000 0.091 0.000 0.984 85 Q CA 1.786 57.619 55.803 0.050 0.000 0.869 85 Q CB -0.205 28.539 28.738 0.010 0.000 0.906 85 Q HN 0.559 nan 8.270 nan 0.000 0.426 86 K N 0.162 120.623 120.400 0.102 0.000 2.280 86 K HA -0.099 4.267 4.320 0.076 0.000 0.202 86 K C 1.007 177.707 176.600 0.166 0.000 1.047 86 K CA 0.881 57.267 56.287 0.163 0.000 0.942 86 K CB 0.243 32.926 32.500 0.304 0.000 0.739 86 K HN 0.169 nan 8.250 nan 0.000 0.457 87 L N 0.924 122.253 121.223 0.176 0.000 3.014 87 L HA 0.179 4.565 4.340 0.076 0.000 0.263 87 L C -0.723 176.233 176.870 0.144 0.000 1.207 87 L CA -0.429 54.486 54.840 0.126 0.000 1.017 87 L CB -0.239 41.878 42.059 0.098 0.000 1.360 87 L HN 0.137 nan 8.230 nan 0.000 0.560 88 E N 0.631 120.920 120.200 0.148 0.000 2.173 88 E HA -0.279 4.116 4.350 0.076 0.000 0.160 88 E C 0.522 177.149 176.600 0.044 0.000 1.581 88 E CA 0.329 56.771 56.400 0.070 0.000 0.618 88 E CB -1.303 28.412 29.700 0.025 0.000 1.049 88 E HN 0.595 nan 8.360 nan 0.000 0.311 89 L N 1.456 122.742 121.223 0.104 0.000 2.240 89 L HA -0.158 4.227 4.340 0.076 0.000 0.211 89 L C 2.773 179.722 176.870 0.131 0.000 1.106 89 L CA 1.509 56.456 54.840 0.178 0.000 0.793 89 L CB -0.444 41.709 42.059 0.156 0.000 0.927 89 L HN 0.622 nan 8.230 nan 0.000 0.446 90 H N -0.637 118.512 119.070 0.132 0.000 2.489 90 H HA -0.248 4.328 4.556 0.033 0.000 0.293 90 H C 1.794 177.126 175.328 0.007 0.000 1.066 90 H CA 1.149 57.233 56.048 0.060 0.000 1.305 90 H CB -0.295 29.483 29.762 0.027 0.000 1.386 90 H HN 0.328 nan 8.280 nan 0.000 0.551 91 K N 0.309 120.397 120.400 -0.520 0.000 2.365 91 K HA -0.036 4.329 4.320 0.076 0.000 0.199 91 K C 0.536 176.744 176.600 -0.653 0.000 1.045 91 K CA 0.698 56.614 56.287 -0.619 0.000 0.962 91 K CB 0.117 32.062 32.500 -0.925 0.000 0.759 91 K HN 0.213 nan 8.250 nan 0.000 0.469 92 F N 0.142 120.011 119.950 -0.134 0.000 2.728 92 F HA 0.304 4.856 4.527 0.042 0.000 0.314 92 F C 0.399 176.141 175.800 -0.097 0.000 1.094 92 F CA -0.676 57.259 58.000 -0.107 0.000 1.217 92 F CB 0.341 39.275 39.000 -0.111 0.000 1.056 92 F HN -0.211 nan 8.300 nan 0.000 0.577 93 I N 2.057 122.672 120.570 0.076 0.000 2.648 93 I HA 0.064 4.279 4.170 0.076 0.000 0.284 93 I C 0.457 176.551 176.117 -0.038 0.000 1.153 93 I CA 0.136 61.462 61.300 0.043 0.000 1.426 93 I CB 0.428 38.476 38.000 0.080 0.000 1.381 93 I HN -0.065 nan 8.210 nan 0.000 0.571 94 R N 7.096 127.530 120.500 -0.109 0.000 2.207 94 R HA 0.657 5.043 4.340 0.076 0.000 0.334 94 R C -0.773 175.430 176.300 -0.162 0.000 1.013 94 R CA -0.546 55.323 56.100 -0.385 0.000 0.858 94 R CB 1.351 31.120 30.300 -0.885 0.000 1.094 94 R HN 0.588 nan 8.270 nan 0.000 0.457 95 I N 2.392 122.949 120.570 -0.021 0.000 2.692 95 I HA 0.243 4.458 4.170 0.076 0.000 0.293 95 I C -0.599 175.635 176.117 0.195 0.000 1.200 95 I CA -0.584 60.785 61.300 0.115 0.000 1.036 95 I CB 2.305 40.295 38.000 -0.017 0.000 1.258 95 I HN 0.463 nan 8.210 nan 0.000 0.421 96 K N 3.419 123.930 120.400 0.185 0.000 3.336 96 K HA 0.439 4.805 4.320 0.076 0.000 0.260 96 K C -0.291 176.329 176.600 0.034 0.000 1.053 96 K CA -0.334 56.025 56.287 0.119 0.000 1.662 96 K CB 0.257 32.806 32.500 0.080 0.000 2.392 96 K HN 0.378 nan 8.250 nan 0.000 0.748 97 R N 0.589 121.099 120.500 0.017 0.000 3.346 97 R HA 0.126 4.511 4.340 0.076 0.000 0.279 97 R C -0.225 176.064 176.300 -0.018 0.000 1.205 97 R CA 1.100 57.200 56.100 0.001 0.000 0.957 97 R CB -1.115 29.186 30.300 0.002 0.000 1.058 97 R HN 0.689 nan 8.270 nan 0.000 0.460 98 G N 0.543 109.330 108.800 -0.022 0.000 2.339 98 G HA2 0.052 4.057 3.960 0.076 0.000 0.381 98 G HA3 0.052 4.057 3.960 0.076 0.000 0.381 98 G C -1.516 173.355 174.900 -0.047 0.000 1.400 98 G CA -1.268 43.809 45.100 -0.038 0.000 1.002 98 G HN 0.235 nan 8.290 nan 0.000 0.633 99 K N -0.147 120.229 120.400 -0.041 0.000 2.123 99 K HA 0.729 5.095 4.320 0.076 0.000 0.248 99 K C 0.717 177.299 176.600 -0.030 0.000 0.969 99 K CA -0.855 55.416 56.287 -0.027 0.000 0.882 99 K CB 1.154 33.646 32.500 -0.014 0.000 1.080 99 K HN 0.431 nan 8.250 nan 0.000 0.441 100 I N 2.330 122.896 120.570 -0.006 0.000 2.754 100 I HA 0.053 4.268 4.170 0.076 0.000 0.285 100 I C 0.122 176.254 176.117 0.025 0.000 1.166 100 I CA 0.185 61.498 61.300 0.023 0.000 1.417 100 I CB 0.025 38.056 38.000 0.052 0.000 1.382 100 I HN 0.579 nan 8.210 nan 0.000 0.588 101 N N 3.915 122.644 118.700 0.049 0.000 2.577 101 N HA 0.287 5.072 4.740 0.076 0.000 0.285 101 N C 0.677 176.220 175.510 0.054 0.000 1.309 101 N CA -0.659 52.419 53.050 0.046 0.000 0.798 101 N CB 1.354 39.875 38.487 0.058 0.000 1.463 101 N HN 0.380 nan 8.380 nan 0.000 0.518 102 E N 0.044 120.270 120.200 0.042 0.000 2.107 102 E HA -0.076 4.320 4.350 0.076 0.000 0.191 102 E C 0.918 177.557 176.600 0.065 0.000 0.982 102 E CA 1.299 57.724 56.400 0.042 0.000 0.809 102 E CB -0.049 29.667 29.700 0.025 0.000 0.756 102 E HN 0.506 nan 8.360 nan 0.000 0.459 103 T N 1.904 116.503 114.554 0.076 0.000 2.684 103 T HA -0.134 4.262 4.350 0.076 0.000 0.267 103 T C 2.018 176.798 174.700 0.133 0.000 1.036 103 T CA 0.924 63.084 62.100 0.100 0.000 1.148 103 T CB -0.177 68.752 68.868 0.102 0.000 0.863 103 T HN 0.115 nan 8.240 nan 0.000 0.436 104 I N 0.313 120.971 120.570 0.147 0.000 2.286 104 I HA -0.109 4.106 4.170 0.076 0.000 0.248 104 I C 2.219 178.382 176.117 0.077 0.000 1.115 104 I CA 1.179 62.592 61.300 0.188 0.000 1.392 104 I CB -0.308 37.833 38.000 0.235 0.000 1.065 104 I HN 0.239 nan 8.210 nan 0.000 0.418 105 I N 0.525 121.145 120.570 0.083 0.000 2.315 105 I HA -0.198 4.017 4.170 0.076 0.000 0.248 105 I C 2.582 178.760 176.117 0.101 0.000 1.117 105 I CA 1.522 62.868 61.300 0.077 0.000 1.404 105 I CB -0.604 37.445 38.000 0.082 0.000 1.071 105 I HN 0.241 nan 8.210 nan 0.000 0.419 106 G N 0.076 108.954 108.800 0.131 0.000 2.408 106 G HA2 -0.207 3.798 3.960 0.076 0.000 0.217 106 G HA3 -0.207 3.798 3.960 0.076 0.000 0.217 106 G C 1.235 176.293 174.900 0.264 0.000 1.150 106 G CA 0.629 45.877 45.100 0.247 0.000 0.776 106 G HN 0.271 nan 8.290 nan 0.000 0.542 107 D N 0.211 120.689 120.400 0.130 0.000 2.178 107 D HA -0.056 4.629 4.640 0.076 0.000 0.202 107 D C 2.655 178.842 176.300 -0.188 0.000 0.974 107 D CA 0.452 54.487 54.000 0.058 0.000 0.841 107 D CB -0.034 40.846 40.800 0.134 0.000 0.953 107 D HN 0.230 nan 8.370 nan 0.000 0.478 108 V N 0.585 120.318 119.914 -0.302 0.000 2.591 108 V HA -0.138 4.027 4.120 0.076 0.000 0.249 108 V C 2.012 178.072 176.094 -0.056 0.000 1.053 108 V CA 0.633 62.731 62.300 -0.336 0.000 1.068 108 V CB -0.426 31.231 31.823 -0.277 0.000 0.689 108 V HN 0.040 nan 8.190 nan 0.000 0.462 109 F N 1.680 121.587 119.950 -0.073 0.000 2.069 109 F HA -0.201 4.344 4.527 0.031 0.000 0.298 109 F C 2.365 178.210 175.800 0.076 0.000 1.113 109 F CA 2.168 60.161 58.000 -0.011 0.000 1.214 109 F CB -0.250 38.718 39.000 -0.052 0.000 0.978 109 F HN 0.221 nan 8.300 nan 0.000 0.474 110 E N 0.141 120.426 120.200 0.142 0.000 2.049 110 E HA -0.262 4.134 4.350 0.076 0.000 0.198 110 E C 2.339 178.965 176.600 0.043 0.000 1.007 110 E CA 1.306 57.759 56.400 0.088 0.000 0.809 110 E CB -0.581 29.226 29.700 0.180 0.000 0.749 110 E HN 0.486 nan 8.360 nan 0.000 0.450 111 A N 1.058 123.894 122.820 0.026 0.000 1.972 111 A HA -0.159 4.206 4.320 0.076 0.000 0.219 111 A C 2.134 179.716 177.584 -0.003 0.000 1.169 111 A CA 0.929 52.993 52.037 0.045 0.000 0.635 111 A CB -0.445 18.588 19.000 0.056 0.000 0.810 111 A HN 0.191 nan 8.150 nan 0.000 0.446 112 L N -1.291 119.858 121.223 -0.124 0.000 1.994 112 L HA -0.096 4.289 4.340 0.076 0.000 0.208 112 L C 2.219 178.940 176.870 -0.247 0.000 1.071 112 L CA 1.934 56.623 54.840 -0.252 0.000 0.745 112 L CB -0.961 40.812 42.059 -0.477 0.000 0.892 112 L HN 0.605 nan 8.230 nan 0.000 0.431 113 W N -0.586 120.651 121.300 -0.105 0.000 2.338 113 W HA -0.169 4.512 4.660 0.034 0.000 0.304 113 W C 2.536 179.049 176.519 -0.009 0.000 1.212 113 W CA 1.199 58.488 57.345 -0.093 0.000 1.264 113 W CB -0.579 28.703 29.460 -0.296 0.000 1.142 113 W HN 0.284 nan 8.180 nan 0.000 0.512 114 A N 0.385 123.324 122.820 0.198 0.000 1.972 114 A HA -0.074 4.291 4.320 0.076 0.000 0.219 114 A C 2.030 179.757 177.584 0.238 0.000 1.169 114 A CA 2.135 54.310 52.037 0.230 0.000 0.635 114 A CB -1.116 17.986 19.000 0.170 0.000 0.810 114 A HN 0.217 nan 8.150 nan 0.000 0.446 115 A N -0.648 122.291 122.820 0.198 0.000 1.929 115 A HA 0.109 4.474 4.320 0.076 0.000 0.216 115 A C 2.186 179.938 177.584 0.280 0.000 1.176 115 A CA 1.441 53.636 52.037 0.263 0.000 0.628 115 A CB -0.782 18.394 19.000 0.292 0.000 0.816 115 A HN 0.333 nan 8.150 nan 0.000 0.444 116 V N -0.906 119.128 119.914 0.199 0.000 2.255 116 V HA -0.309 3.856 4.120 0.076 0.000 0.247 116 V C 2.386 178.476 176.094 -0.006 0.000 1.051 116 V CA 2.271 64.524 62.300 -0.078 0.000 1.018 116 V CB -1.116 30.659 31.823 -0.081 0.000 0.641 116 V HN 0.725 nan 8.190 nan 0.000 0.445 117 Y N 0.780 121.112 120.300 0.054 0.000 2.114 117 Y HA -0.260 4.334 4.550 0.073 0.000 0.282 117 Y C 2.224 178.145 175.900 0.035 0.000 1.165 117 Y CA 1.752 59.895 58.100 0.072 0.000 1.148 117 Y CB -0.436 38.080 38.460 0.094 0.000 0.972 117 Y HN 0.219 nan 8.280 nan 0.000 0.504 118 I N -0.059 120.415 120.570 -0.160 0.000 2.286 118 I HA -0.235 3.980 4.170 0.076 0.000 0.245 118 I C 2.076 178.117 176.117 -0.127 0.000 1.104 118 I CA 1.942 63.093 61.300 -0.248 0.000 1.397 118 I CB -0.505 37.442 38.000 -0.089 0.000 1.072 118 I HN 0.190 nan 8.210 nan 0.000 0.417 119 D N 0.568 120.942 120.400 -0.044 0.000 2.264 119 D HA -0.140 4.545 4.640 0.076 0.000 0.208 119 D C 2.011 178.277 176.300 -0.057 0.000 0.966 119 D CA 1.118 55.104 54.000 -0.023 0.000 0.864 119 D CB 0.194 40.972 40.800 -0.037 0.000 0.933 119 D HN 0.296 nan 8.370 nan 0.000 0.499 120 S N -1.520 114.116 115.700 -0.106 0.000 2.593 120 S HA 0.270 4.785 4.470 0.076 0.000 0.217 120 S C 1.584 176.119 174.600 -0.108 0.000 0.966 120 S CA 0.201 58.330 58.200 -0.119 0.000 0.914 120 S CB 0.421 63.532 63.200 -0.148 0.000 0.776 120 S HN 0.378 nan 8.310 nan 0.000 0.523 121 G N 1.942 110.674 108.800 -0.113 0.000 2.141 121 G HA2 -0.225 3.780 3.960 0.076 0.000 0.195 121 G HA3 -0.225 3.780 3.960 0.076 0.000 0.195 121 G C 0.124 174.937 174.900 -0.145 0.000 1.012 121 G CA -0.401 44.634 45.100 -0.108 0.000 0.696 121 G HN 0.422 nan 8.290 nan 0.000 0.508 122 R N -0.801 119.521 120.500 -0.296 0.000 3.205 122 R HA -0.176 4.209 4.340 0.076 0.000 0.249 122 R C -0.574 175.733 176.300 0.011 0.000 0.937 122 R CA 1.123 56.892 56.100 -0.552 0.000 0.641 122 R CB -1.204 28.815 30.300 -0.468 0.000 1.114 122 R HN 0.443 nan 8.270 nan 0.000 0.451 123 D N -0.084 120.416 120.400 0.167 0.000 2.505 123 D HA 0.366 5.051 4.640 0.076 0.000 0.242 123 D C 1.115 177.642 176.300 0.379 0.000 1.136 123 D CA 0.432 54.579 54.000 0.246 0.000 0.954 123 D CB 0.797 41.681 40.800 0.140 0.000 1.002 123 D HN 0.347 nan 8.370 nan 0.000 0.512 124 A N 3.858 126.906 122.820 0.380 0.000 1.940 124 A HA -0.243 4.122 4.320 0.076 0.000 0.219 124 A C 1.924 179.592 177.584 0.140 0.000 1.176 124 A CA 1.193 53.376 52.037 0.243 0.000 0.631 124 A CB -0.179 18.907 19.000 0.143 0.000 0.814 124 A HN 0.481 nan 8.150 nan 0.000 0.446 125 N N -0.888 117.882 118.700 0.117 0.000 2.106 125 N HA -0.135 4.651 4.740 0.076 0.000 0.188 125 N C 1.518 177.014 175.510 -0.024 0.000 1.029 125 N CA 1.600 54.668 53.050 0.030 0.000 0.848 125 N CB -0.730 37.798 38.487 0.069 0.000 1.007 125 N HN 0.555 nan 8.380 nan 0.000 0.423 126 F N 2.301 122.216 119.950 -0.058 0.000 2.075 126 F HA -0.176 4.398 4.527 0.078 0.000 0.297 126 F C 2.232 177.955 175.800 -0.130 0.000 1.113 126 F CA 1.507 59.458 58.000 -0.082 0.000 1.218 126 F CB -0.805 38.160 39.000 -0.059 0.000 0.984 126 F HN -0.061 nan 8.300 nan 0.000 0.472 127 T N 0.916 115.425 114.554 -0.074 0.000 2.684 127 T HA -0.244 4.151 4.350 0.076 0.000 0.267 127 T C 2.140 176.540 174.700 -0.500 0.000 1.036 127 T CA 1.665 63.717 62.100 -0.080 0.000 1.148 127 T CB -0.452 68.615 68.868 0.331 0.000 0.863 127 T HN 0.260 nan 8.240 nan 0.000 0.436 128 R N 0.730 120.643 120.500 -0.977 0.000 2.091 128 R HA -0.142 4.244 4.340 0.076 0.000 0.238 128 R C 2.251 177.725 176.300 -1.376 0.000 1.136 128 R CA 1.391 56.323 56.100 -1.948 0.000 0.959 128 R CB -0.061 29.323 30.300 -1.526 0.000 0.856 128 R HN 0.286 nan 8.270 nan 0.000 0.437 129 E N 0.785 120.510 120.200 -0.792 0.000 2.072 129 E HA -0.164 4.231 4.350 0.076 0.000 0.191 129 E C 2.041 178.376 176.600 -0.441 0.000 0.985 129 E CA 0.624 56.721 56.400 -0.505 0.000 0.801 129 E CB -0.379 29.139 29.700 -0.304 0.000 0.750 129 E HN 0.364 nan 8.360 nan 0.000 0.452 130 L N -0.168 120.734 121.223 -0.534 0.000 2.079 130 L HA -0.176 4.210 4.340 0.076 0.000 0.210 130 L C 2.294 179.047 176.870 -0.195 0.000 1.081 130 L CA 1.133 55.771 54.840 -0.337 0.000 0.752 130 L CB -0.301 41.572 42.059 -0.311 0.000 0.896 130 L HN 0.102 nan 8.230 nan 0.000 0.433 131 F N -0.947 118.679 119.950 -0.541 0.000 2.293 131 F HA -0.241 4.325 4.527 0.065 0.000 0.300 131 F C 2.129 177.801 175.800 -0.213 0.000 1.086 131 F CA 1.267 58.908 58.000 -0.598 0.000 1.375 131 F CB -0.075 38.389 39.000 -0.892 0.000 1.045 131 F HN 0.054 nan 8.300 nan 0.000 0.516 132 Y N 0.139 120.299 120.300 -0.232 0.000 2.269 132 Y HA -0.020 4.573 4.550 0.071 0.000 0.294 132 Y C 2.320 178.075 175.900 -0.241 0.000 1.120 132 Y CA 0.380 58.358 58.100 -0.203 0.000 1.159 132 Y CB -1.093 37.274 38.460 -0.155 0.000 1.024 132 Y HN -0.104 nan 8.280 nan 0.000 0.532 133 K N 0.418 120.763 120.400 -0.091 0.000 2.044 133 K HA -0.182 4.183 4.320 0.076 0.000 0.210 133 K C 2.073 178.530 176.600 -0.238 0.000 1.049 133 K CA 1.432 57.636 56.287 -0.140 0.000 0.927 133 K CB -0.748 31.667 32.500 -0.142 0.000 0.713 133 K HN 0.328 nan 8.250 nan 0.000 0.443 134 L N -1.152 119.798 121.223 -0.455 0.000 2.068 134 L HA -0.070 4.315 4.340 0.076 0.000 0.204 134 L C 1.589 178.014 176.870 -0.742 0.000 1.076 134 L CA 1.042 55.403 54.840 -0.799 0.000 0.753 134 L CB -0.076 41.071 42.059 -1.519 0.000 0.910 134 L HN 0.034 nan 8.230 nan 0.000 0.439 135 F N -1.620 118.201 119.950 -0.216 0.000 2.746 135 F HA 0.196 4.778 4.527 0.093 0.000 0.320 135 F C 1.950 177.665 175.800 -0.142 0.000 1.097 135 F CA -0.569 57.291 58.000 -0.234 0.000 1.195 135 F CB -0.262 38.440 39.000 -0.496 0.000 1.056 135 F HN -0.147 nan 8.300 nan 0.000 0.562 136 K N 1.372 121.767 120.400 -0.007 0.000 2.209 136 K HA -0.205 4.161 4.320 0.076 0.000 0.204 136 K C 1.868 178.411 176.600 -0.095 0.000 1.048 136 K CA 1.696 57.936 56.287 -0.078 0.000 0.940 136 K CB 0.054 32.436 32.500 -0.197 0.000 0.729 136 K HN 0.316 nan 8.250 nan 0.000 0.451 137 E N 0.292 120.457 120.200 -0.058 0.000 2.107 137 E HA -0.152 4.243 4.350 0.076 0.000 0.191 137 E C 1.335 177.935 176.600 0.001 0.000 0.982 137 E CA 1.187 57.554 56.400 -0.055 0.000 0.809 137 E CB 0.189 29.864 29.700 -0.041 0.000 0.756 137 E HN 0.297 nan 8.360 nan 0.000 0.459 138 D N 0.001 120.443 120.400 0.070 0.000 2.234 138 D HA -0.053 4.632 4.640 0.076 0.000 0.205 138 D C 1.868 178.287 176.300 0.200 0.000 0.962 138 D CA 0.612 54.699 54.000 0.146 0.000 0.855 138 D CB 0.187 41.095 40.800 0.181 0.000 0.951 138 D HN 0.316 nan 8.370 nan 0.000 0.500 139 I N 0.463 121.133 120.570 0.167 0.000 2.439 139 I HA -0.154 4.062 4.170 0.076 0.000 0.251 139 I C 2.397 178.502 176.117 -0.021 0.000 1.139 139 I CA 0.483 61.837 61.300 0.091 0.000 1.438 139 I CB -0.074 37.987 38.000 0.102 0.000 1.085 139 I HN -0.024 nan 8.210 nan 0.000 0.427 140 L N 0.654 121.841 121.223 -0.061 0.000 2.044 140 L HA -0.144 4.241 4.340 0.076 0.000 0.205 140 L C 2.863 179.708 176.870 -0.043 0.000 1.075 140 L CA 1.562 56.337 54.840 -0.108 0.000 0.747 140 L CB -0.397 41.530 42.059 -0.220 0.000 0.903 140 L HN 0.318 nan 8.230 nan 0.000 0.435 141 S N -0.019 115.673 115.700 -0.014 0.000 2.419 141 S HA -0.138 4.377 4.470 0.076 0.000 0.233 141 S C 2.049 176.667 174.600 0.030 0.000 1.016 141 S CA 0.824 59.032 58.200 0.012 0.000 0.974 141 S CB -0.392 62.825 63.200 0.029 0.000 0.786 141 S HN 0.378 nan 8.310 nan 0.000 0.492 142 A N 2.620 125.462 122.820 0.036 0.000 1.841 142 A HA 0.118 4.483 4.320 0.076 0.000 0.214 142 A C 2.188 179.775 177.584 0.005 0.000 1.195 142 A CA 1.331 53.388 52.037 0.032 0.000 0.611 142 A CB -0.960 18.003 19.000 -0.062 0.000 0.835 142 A HN 0.507 nan 8.150 nan 0.000 0.443 143 I N 0.354 120.913 120.570 -0.019 0.000 2.181 143 I HA -0.320 3.895 4.170 0.076 0.000 0.247 143 I C 1.173 177.313 176.117 0.039 0.000 1.081 143 I CA 1.950 63.250 61.300 0.001 0.000 1.340 143 I CB -0.480 37.538 38.000 0.029 0.000 1.036 143 I HN 0.393 nan 8.210 nan 0.000 0.417 144 K N 1.579 122.005 120.400 0.043 0.000 3.025 144 K HA 0.123 4.488 4.320 0.076 0.000 0.260 144 K C 0.136 176.757 176.600 0.035 0.000 1.023 144 K CA 0.076 56.396 56.287 0.056 0.000 1.194 144 K CB -0.176 32.349 32.500 0.041 0.000 1.094 144 K HN 0.023 nan 8.250 nan 0.000 0.460 145 E N 0.570 120.780 120.200 0.016 0.000 2.320 145 E HA -0.150 4.245 4.350 0.076 0.000 0.234 145 E C -0.054 176.536 176.600 -0.018 0.000 1.183 145 E CA 0.810 57.199 56.400 -0.018 0.000 0.713 145 E CB -1.603 28.090 29.700 -0.011 0.000 1.226 145 E HN 0.660 nan 8.360 nan 0.000 0.382 146 G N 1.914 110.716 108.800 0.003 0.000 2.985 146 G HA2 0.333 4.339 3.960 0.076 0.000 0.282 146 G HA3 0.333 4.339 3.960 0.076 0.000 0.282 146 G C 0.378 175.290 174.900 0.020 0.000 0.791 146 G CA 0.230 45.343 45.100 0.021 0.000 1.934 146 G HN 0.325 nan 8.290 nan 0.000 0.563 147 R N 0.000 120.485 120.500 -0.025 0.000 2.786 147 R HA 0.000 4.385 4.340 0.076 0.000 0.208 147 R CA 0.000 56.068 56.100 -0.053 0.000 0.921 147 R CB 0.000 30.291 30.300 -0.014 0.000 0.687 147 R HN 0.000 nan 8.270 nan 0.000 0.535