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 3ofp_1_D DATA FIRST_RESID 1 DATA SEQUENCE ARYLGPKLKL SRREGTDLFL KSGVRAIDTK CKIEQAPGQH GARKPRLSDY DATA SEQUENCE GVQLREKQKV RRIYGVLERQ FRNYYKEAAR LKGNTGENLL ALLEGRLDNV DATA SEQUENCE VYRMGFGATR AEARQLVSHK AIMVNGRVVN IASYQVSPND VVSIREKAKK DATA SEQUENCE QSRVKAALEL AEQREKPTWL EVDAGKMEGT FKRKPERSDL SADINEHLIV DATA SEQUENCE ELYSK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.624 177.584 0.067 0.000 1.274 1 A CA 0.000 52.068 52.037 0.051 0.000 0.836 1 A CB 0.000 19.022 19.000 0.037 0.000 0.831 2 R N 0.979 121.523 120.500 0.073 0.000 2.465 2 R HA -0.086 4.254 4.340 -0.000 0.000 0.273 2 R C 1.207 177.564 176.300 0.096 0.000 0.952 2 R CA 1.245 57.402 56.100 0.095 0.000 1.103 2 R CB -0.018 30.328 30.300 0.077 0.000 0.861 2 R HN 1.014 nan 8.270 nan 0.000 0.425 3 Y N 4.679 124.999 120.300 0.034 0.000 1.979 3 Y HA -0.320 4.230 4.550 -0.000 0.000 0.262 3 Y C 1.574 177.486 175.900 0.020 0.000 1.142 3 Y CA 2.529 60.643 58.100 0.023 0.000 1.096 3 Y CB 0.014 38.485 38.460 0.017 0.000 0.958 3 Y HN 0.677 nan 8.280 nan 0.000 0.484 4 L N -2.650 118.348 121.223 -0.374 0.000 2.794 4 L HA -0.238 4.102 4.340 -0.000 0.000 0.442 4 L C 1.356 177.892 176.870 -0.557 0.000 0.710 4 L CA 0.397 55.007 54.840 -0.384 0.000 2.990 4 L CB -2.081 39.821 42.059 -0.262 0.000 0.803 4 L HN 0.627 nan 8.230 nan 0.000 0.711 5 G N 1.036 109.004 108.800 -1.386 0.000 2.466 5 G HA2 0.282 4.242 3.960 -0.000 0.000 0.279 5 G HA3 0.282 4.242 3.960 -0.000 0.000 0.279 5 G C -2.263 172.693 174.900 0.093 0.000 1.410 5 G CA 0.123 44.902 45.100 -0.535 0.000 1.065 5 G HN 0.196 nan 8.290 nan 0.000 0.547 6 P HA 0.264 nan 4.420 nan 0.000 0.277 6 P C -0.392 177.058 177.300 0.250 0.000 1.240 6 P CA -0.191 63.023 63.100 0.190 0.000 0.798 6 P CB 1.785 33.550 31.700 0.108 0.000 0.979 7 K N 1.126 121.605 120.400 0.133 0.000 2.367 7 K HA 0.089 4.409 4.320 -0.000 0.000 0.198 7 K C 1.911 178.500 176.600 -0.018 0.000 1.132 7 K CA -0.032 56.277 56.287 0.037 0.000 0.941 7 K CB -0.405 32.122 32.500 0.045 0.000 1.052 7 K HN 0.150 nan 8.250 nan 0.000 0.507 8 L N 2.963 124.190 121.223 0.007 0.000 1.997 8 L HA -0.235 4.105 4.340 -0.000 0.000 0.216 8 L C 2.056 178.909 176.870 -0.027 0.000 1.074 8 L CA 1.855 56.689 54.840 -0.010 0.000 0.763 8 L CB -0.965 41.096 42.059 0.003 0.000 0.890 8 L HN 0.225 nan 8.230 nan 0.000 0.434 9 K N -0.897 119.495 120.400 -0.013 0.000 2.007 9 K HA -0.310 4.010 4.320 -0.000 0.000 0.231 9 K C 1.909 178.476 176.600 -0.055 0.000 1.044 9 K CA 2.173 58.448 56.287 -0.021 0.000 0.996 9 K CB -0.696 31.806 32.500 0.003 0.000 0.738 9 K HN 0.104 nan 8.250 nan 0.000 0.447 10 L N 1.203 122.371 121.223 -0.092 0.000 2.040 10 L HA -0.358 3.982 4.340 -0.000 0.000 0.228 10 L C 2.496 179.296 176.870 -0.117 0.000 1.092 10 L CA 2.064 56.821 54.840 -0.139 0.000 0.805 10 L CB -1.234 40.688 42.059 -0.228 0.000 0.905 10 L HN 0.243 nan 8.230 nan 0.000 0.443 11 S N -1.181 114.453 115.700 -0.109 0.000 2.378 11 S HA -0.283 4.186 4.470 -0.000 0.000 0.221 11 S C 1.964 176.512 174.600 -0.086 0.000 1.037 11 S CA 1.499 59.633 58.200 -0.109 0.000 1.069 11 S CB -0.489 62.650 63.200 -0.102 0.000 1.006 11 S HN 0.317 nan 8.310 nan 0.000 0.423 12 R N 1.045 121.507 120.500 -0.064 0.000 2.196 12 R HA -0.285 4.055 4.340 -0.000 0.000 0.244 12 R C 2.509 178.781 176.300 -0.047 0.000 1.121 12 R CA 2.256 58.328 56.100 -0.047 0.000 0.930 12 R CB -0.350 29.931 30.300 -0.031 0.000 0.890 12 R HN 0.244 nan 8.270 nan 0.000 0.435 13 R N 0.988 121.459 120.500 -0.048 0.000 2.113 13 R HA -0.174 4.166 4.340 -0.000 0.000 0.244 13 R C 1.655 177.921 176.300 -0.057 0.000 1.142 13 R CA 2.276 58.348 56.100 -0.046 0.000 0.953 13 R CB -0.514 29.756 30.300 -0.051 0.000 0.860 13 R HN 0.361 nan 8.270 nan 0.000 0.438 14 E N -0.676 119.480 120.200 -0.074 0.000 2.427 14 E HA 0.066 4.416 4.350 -0.000 0.000 0.196 14 E C 0.753 177.308 176.600 -0.075 0.000 1.028 14 E CA 0.902 57.253 56.400 -0.082 0.000 0.864 14 E CB -0.046 29.594 29.700 -0.101 0.000 0.813 14 E HN 0.634 nan 8.360 nan 0.000 0.514 15 G N 1.665 110.424 108.800 -0.069 0.000 2.225 15 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.264 15 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.264 15 G C 0.078 174.934 174.900 -0.073 0.000 1.060 15 G CA 0.777 45.841 45.100 -0.060 0.000 0.833 15 G HN 0.220 nan 8.290 nan 0.000 0.498 16 T N -0.886 113.609 114.554 -0.098 0.000 2.830 16 T HA 0.391 4.741 4.350 -0.000 0.000 0.322 16 T C -1.262 173.330 174.700 -0.179 0.000 1.501 16 T CA -0.614 61.407 62.100 -0.131 0.000 1.036 16 T CB 2.051 70.829 68.868 -0.149 0.000 1.379 16 T HN 0.183 nan 8.240 nan 0.000 0.493 17 D N 1.140 121.397 120.400 -0.238 0.000 2.390 17 D HA 0.181 4.821 4.640 -0.000 0.000 0.249 17 D C 0.480 176.430 176.300 -0.583 0.000 1.144 17 D CA -0.076 53.723 54.000 -0.334 0.000 0.880 17 D CB 0.836 41.449 40.800 -0.312 0.000 1.182 17 D HN 0.431 nan 8.370 nan 0.000 0.451 18 L N 3.655 124.620 121.223 -0.430 0.000 2.616 18 L HA 0.167 4.507 4.340 -0.000 0.000 0.229 18 L C 0.811 177.525 176.870 -0.261 0.000 1.110 18 L CA -0.117 54.492 54.840 -0.386 0.000 0.884 18 L CB 0.029 41.966 42.059 -0.204 0.000 1.115 18 L HN 0.610 nan 8.230 nan 0.000 0.481 19 F N -1.917 118.003 119.950 -0.050 0.000 2.502 19 F HA -0.281 4.246 4.527 -0.000 0.000 0.480 19 F C 0.706 176.468 175.800 -0.064 0.000 0.543 19 F CA -0.484 57.493 58.000 -0.039 0.000 1.350 19 F CB -1.431 37.544 39.000 -0.043 0.000 1.999 19 F HN -0.088 nan 8.300 nan 0.000 0.267 20 L N 1.230 122.488 121.223 0.057 0.000 2.529 20 L HA 0.094 4.434 4.340 -0.000 0.000 0.287 20 L C 0.981 177.886 176.870 0.058 0.000 1.241 20 L CA 0.287 55.136 54.840 0.015 0.000 0.857 20 L CB -0.053 41.988 42.059 -0.031 0.000 1.113 20 L HN 0.182 nan 8.230 nan 0.000 0.504 21 K N 0.830 121.266 120.400 0.059 0.000 3.549 21 K HA -0.151 4.169 4.320 -0.000 0.000 0.275 21 K C -0.215 176.443 176.600 0.098 0.000 1.060 21 K CA 0.611 56.938 56.287 0.067 0.000 0.812 21 K CB -0.879 31.652 32.500 0.053 0.000 1.374 21 K HN 0.728 nan 8.250 nan 0.000 0.455 22 S N 0.589 116.355 115.700 0.111 0.000 2.617 22 S HA 0.735 5.205 4.470 -0.000 0.000 0.269 22 S C 0.420 175.068 174.600 0.081 0.000 1.292 22 S CA 0.538 58.816 58.200 0.131 0.000 1.010 22 S CB 1.058 64.371 63.200 0.189 0.000 0.944 22 S HN 1.323 nan 8.310 nan 0.000 0.536 23 G N 0.392 109.227 108.800 0.059 0.000 2.757 23 G HA2 0.118 4.078 3.960 -0.000 0.000 0.686 23 G HA3 0.118 4.078 3.960 -0.000 0.000 0.686 23 G C -0.140 174.783 174.900 0.039 0.000 1.452 23 G CA -0.272 44.844 45.100 0.028 0.000 0.922 23 G HN 2.201 nan 8.290 nan 0.000 0.588 24 V N 2.203 122.133 119.914 0.027 0.000 3.706 24 V HA -0.206 3.914 4.120 -0.000 0.000 0.528 24 V C 1.474 177.588 176.094 0.033 0.000 0.682 24 V CA 2.620 64.936 62.300 0.026 0.000 2.086 24 V CB -0.421 31.413 31.823 0.019 0.000 2.492 24 V HN 2.935 nan 8.190 nan 0.000 0.516 25 R N 2.051 122.568 120.500 0.028 0.000 1.196 25 R HA -0.320 4.020 4.340 -0.000 0.000 0.018 25 R C 1.710 178.031 176.300 0.035 0.000 0.961 25 R CA 2.825 58.942 56.100 0.028 0.000 1.985 25 R CB -2.014 28.302 30.300 0.026 0.000 0.134 25 R HN 2.694 nan 8.270 nan 0.000 0.731 26 A N 0.943 123.791 122.820 0.046 0.000 2.764 26 A HA -0.263 4.057 4.320 -0.000 0.000 0.401 26 A C 1.090 178.700 177.584 0.043 0.000 0.802 26 A CA 2.230 54.299 52.037 0.054 0.000 1.500 26 A CB -1.210 17.845 19.000 0.092 0.000 0.724 26 A HN 0.708 nan 8.150 nan 0.000 0.501 27 I N -0.129 120.475 120.570 0.056 0.000 2.850 27 I HA -0.299 3.871 4.170 -0.000 0.000 0.126 27 I C 0.255 176.387 176.117 0.024 0.000 0.898 27 I CA 1.132 62.457 61.300 0.043 0.000 2.782 27 I CB -2.120 35.907 38.000 0.045 0.000 0.675 27 I HN 0.798 nan 8.210 nan 0.000 0.351 28 D N 1.456 121.865 120.400 0.015 0.000 10.746 28 D HA -0.166 4.474 4.640 -0.000 0.000 0.347 28 D C -0.103 176.203 176.300 0.010 0.000 3.135 28 D CA 1.387 55.392 54.000 0.008 0.000 2.657 28 D CB 0.079 40.883 40.800 0.008 0.000 1.219 28 D HN 0.701 nan 8.370 nan 0.000 0.943 29 T N 1.570 116.127 114.554 0.006 0.000 0.542 29 T HA -0.075 4.275 4.350 -0.000 0.000 0.774 29 T C 0.994 175.699 174.700 0.009 0.000 0.992 29 T CA 1.485 63.589 62.100 0.007 0.000 4.076 29 T CB -0.435 68.439 68.868 0.009 0.000 2.303 29 T HN 0.927 nan 8.240 nan 0.000 0.398 30 K N -1.450 118.955 120.400 0.008 0.000 7.382 30 K HA -0.311 4.009 4.320 -0.000 0.000 0.476 30 K C 1.850 178.455 176.600 0.009 0.000 0.371 30 K CA 2.416 58.709 56.287 0.010 0.000 1.942 30 K CB -2.725 29.783 32.500 0.013 0.000 0.717 30 K HN 0.853 nan 8.250 nan 0.000 0.835 31 C N 0.758 120.063 119.300 0.009 0.000 2.385 31 C HA -0.186 4.274 4.460 -0.000 0.000 0.275 31 C C 1.809 176.798 174.990 -0.001 0.000 1.207 31 C CA 1.303 60.323 59.018 0.004 0.000 1.760 31 C CB -1.085 26.655 27.740 0.001 0.000 2.051 31 C HN 0.634 nan 8.230 nan 0.000 0.467 32 K N -1.738 118.662 120.400 -0.000 0.000 11.027 32 K HA -0.300 4.020 4.320 -0.000 0.000 0.521 32 K C 0.185 176.781 176.600 -0.007 0.000 0.426 32 K CA 1.638 57.923 56.287 -0.003 0.000 1.905 32 K CB -1.627 30.871 32.500 -0.003 0.000 0.779 32 K HN 0.420 nan 8.250 nan 0.000 1.231 33 I N 1.666 122.229 120.570 -0.012 0.000 7.982 33 I HA -0.238 3.932 4.170 -0.000 0.000 0.126 33 I C 0.592 176.697 176.117 -0.019 0.000 1.849 33 I CA 1.997 63.286 61.300 -0.020 0.000 2.037 33 I CB -0.003 37.985 38.000 -0.021 0.000 3.748 33 I HN 0.769 nan 8.210 nan 0.000 0.169 34 E N 4.737 124.923 120.200 -0.024 0.000 3.397 34 E HA -0.428 3.922 4.350 -0.000 0.000 0.365 34 E C 1.343 177.936 176.600 -0.012 0.000 1.403 34 E CA 3.080 59.468 56.400 -0.021 0.000 1.492 34 E CB -1.367 28.321 29.700 -0.020 0.000 1.589 34 E HN 1.095 nan 8.360 nan 0.000 0.428 35 Q N -1.062 118.733 119.800 -0.008 0.000 2.395 35 Q HA -0.317 4.023 4.340 -0.000 0.000 0.223 35 Q C 0.607 176.607 176.000 0.000 0.000 1.255 35 Q CA 3.349 59.150 55.803 -0.003 0.000 1.017 35 Q CB -1.181 27.555 28.738 -0.003 0.000 1.015 35 Q HN 1.305 nan 8.270 nan 0.000 0.514 36 A N -0.765 122.055 122.820 -0.001 0.000 2.100 36 A HA 0.416 4.736 4.320 -0.000 0.000 0.249 36 A C -2.562 175.022 177.584 0.000 0.000 1.447 36 A CA -0.552 51.487 52.037 0.004 0.000 1.397 36 A CB 0.698 19.700 19.000 0.003 0.000 1.118 36 A HN 0.090 nan 8.150 nan 0.000 0.764 37 P HA 0.180 nan 4.420 nan 0.000 0.249 37 P C 0.716 178.017 177.300 0.002 0.000 1.227 37 P CA 1.992 65.090 63.100 -0.003 0.000 0.753 37 P CB 0.079 31.774 31.700 -0.008 0.000 0.966 38 G N -0.586 108.215 108.800 0.003 0.000 1.968 38 G HA2 0.089 4.049 3.960 -0.000 0.000 0.183 38 G HA3 0.089 4.049 3.960 -0.000 0.000 0.183 38 G C -0.111 174.775 174.900 -0.024 0.000 1.665 38 G CA -0.009 45.087 45.100 -0.005 0.000 1.015 38 G HN 0.070 nan 8.290 nan 0.000 0.624 39 Q N 0.223 119.988 119.800 -0.058 0.000 2.225 39 Q HA -0.414 3.925 4.340 -0.000 0.000 0.343 39 Q C 1.066 177.005 176.000 -0.102 0.000 2.170 39 Q CA 2.639 58.367 55.803 -0.126 0.000 0.755 39 Q CB -1.060 27.529 28.738 -0.249 0.000 1.226 39 Q HN 0.761 nan 8.270 nan 0.000 0.797 40 H N -0.018 119.051 119.070 -0.000 0.000 2.573 40 H HA 0.058 4.614 4.556 -0.000 0.000 0.279 40 H C 1.603 176.929 175.328 -0.003 0.000 1.066 40 H CA 0.936 56.983 56.048 -0.001 0.000 1.179 40 H CB -0.671 29.091 29.762 -0.001 0.000 1.303 40 H HN 0.542 nan 8.280 nan 0.000 0.626 41 G N 0.522 109.368 108.800 0.075 0.000 2.422 41 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 41 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 41 G C 1.882 176.805 174.900 0.037 0.000 1.146 41 G CA 0.672 45.798 45.100 0.044 0.000 0.769 41 G HN 0.488 nan 8.290 nan 0.000 0.547 42 A N -0.017 122.827 122.820 0.040 0.000 2.178 42 A HA 0.168 4.488 4.320 -0.000 0.000 0.218 42 A C 1.642 179.244 177.584 0.029 0.000 1.157 42 A CA 0.584 52.639 52.037 0.029 0.000 0.689 42 A CB -0.192 18.825 19.000 0.029 0.000 0.787 42 A HN 0.275 nan 8.150 nan 0.000 0.465 43 R N -0.255 120.269 120.500 0.041 0.000 2.827 43 R HA 0.233 4.573 4.340 -0.000 0.000 0.269 43 R C 0.433 176.738 176.300 0.009 0.000 1.048 43 R CA 0.458 56.572 56.100 0.024 0.000 1.173 43 R CB 0.109 30.422 30.300 0.021 0.000 1.070 43 R HN 0.249 nan 8.270 nan 0.000 0.498 44 K N 2.206 122.606 120.400 -0.000 0.000 2.724 44 K HA 0.288 4.608 4.320 -0.000 0.000 0.198 44 K C -2.206 174.389 176.600 -0.008 0.000 1.099 44 K CA -1.583 54.702 56.287 -0.004 0.000 1.025 44 K CB 0.466 32.964 32.500 -0.003 0.000 1.509 44 K HN 0.364 nan 8.250 nan 0.000 0.564 45 P HA -0.051 nan 4.420 nan 0.000 0.264 45 P C 0.332 177.626 177.300 -0.010 0.000 1.173 45 P CA -0.042 63.051 63.100 -0.011 0.000 0.761 45 P CB 0.717 32.410 31.700 -0.012 0.000 0.794 46 R N 1.817 122.313 120.500 -0.008 0.000 2.080 46 R HA 0.126 4.466 4.340 -0.000 0.000 0.222 46 R C 0.379 176.677 176.300 -0.004 0.000 1.107 46 R CA -0.070 56.027 56.100 -0.004 0.000 0.980 46 R CB -0.988 29.311 30.300 -0.001 0.000 0.879 46 R HN 0.454 nan 8.270 nan 0.000 0.439 47 L N 1.949 123.170 121.223 -0.002 0.000 2.912 47 L HA -0.201 4.139 4.340 -0.000 0.000 0.582 47 L C -0.089 176.784 176.870 0.005 0.000 1.001 47 L CA 0.198 55.034 54.840 -0.006 0.000 1.305 47 L CB -0.580 41.464 42.059 -0.025 0.000 1.620 47 L HN 0.430 nan 8.230 nan 0.000 0.785 48 S N 1.647 117.365 115.700 0.029 0.000 2.584 48 S HA 0.224 4.694 4.470 -0.000 0.000 0.270 48 S C 1.040 175.667 174.600 0.044 0.000 1.346 48 S CA -0.015 58.216 58.200 0.052 0.000 1.018 48 S CB 1.259 64.519 63.200 0.100 0.000 0.899 48 S HN 0.751 nan 8.310 nan 0.000 0.542 49 D N 0.583 121.015 120.400 0.053 0.000 2.157 49 D HA -0.264 4.376 4.640 -0.000 0.000 0.191 49 D C 1.499 177.833 176.300 0.057 0.000 1.004 49 D CA 2.170 56.197 54.000 0.046 0.000 0.854 49 D CB -0.405 40.431 40.800 0.059 0.000 0.936 49 D HN 0.745 nan 8.370 nan 0.000 0.446 50 Y N 0.711 121.009 120.300 -0.004 0.000 2.014 50 Y HA -0.211 4.339 4.550 -0.000 0.000 0.270 50 Y C 2.348 178.241 175.900 -0.010 0.000 1.145 50 Y CA 2.643 60.740 58.100 -0.005 0.000 1.106 50 Y CB -1.041 37.416 38.460 -0.006 0.000 0.968 50 Y HN 0.013 nan 8.280 nan 0.000 0.484 51 G N 0.469 109.109 108.800 -0.268 0.000 2.732 51 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.222 51 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.222 51 G C 1.906 176.624 174.900 -0.304 0.000 1.203 51 G CA 2.474 47.373 45.100 -0.334 0.000 0.780 51 G HN 0.490 nan 8.290 nan 0.000 0.621 52 V N 0.895 120.710 119.914 -0.164 0.000 2.252 52 V HA -0.396 3.723 4.120 -0.000 0.000 0.255 52 V C 3.067 179.061 176.094 -0.166 0.000 1.071 52 V CA 3.057 65.281 62.300 -0.127 0.000 1.050 52 V CB -0.633 31.149 31.823 -0.069 0.000 0.654 52 V HN 0.675 nan 8.190 nan 0.000 0.448 53 Q N -1.220 118.465 119.800 -0.190 0.000 2.016 53 Q HA -0.206 4.134 4.340 -0.000 0.000 0.200 53 Q C 2.235 178.106 176.000 -0.215 0.000 0.978 53 Q CA 1.796 57.494 55.803 -0.176 0.000 0.833 53 Q CB -0.508 28.163 28.738 -0.111 0.000 0.895 53 Q HN 0.575 nan 8.270 nan 0.000 0.427 54 L N 1.331 122.335 121.223 -0.365 0.000 2.010 54 L HA -0.279 4.061 4.340 -0.000 0.000 0.219 54 L C 2.259 178.996 176.870 -0.221 0.000 1.077 54 L CA 2.050 56.684 54.840 -0.343 0.000 0.773 54 L CB -0.458 41.226 42.059 -0.625 0.000 0.892 54 L HN 0.003 nan 8.230 nan 0.000 0.436 55 R N -0.598 119.771 120.500 -0.218 0.000 2.120 55 R HA -0.161 4.179 4.340 -0.000 0.000 0.234 55 R C 2.225 178.442 176.300 -0.138 0.000 1.123 55 R CA 1.350 57.357 56.100 -0.155 0.000 0.975 55 R CB -0.344 29.877 30.300 -0.133 0.000 0.866 55 R HN 0.614 nan 8.270 nan 0.000 0.446 56 E N 0.549 120.665 120.200 -0.140 0.000 2.006 56 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 56 E C 1.663 178.186 176.600 -0.127 0.000 0.993 56 E CA 2.016 58.343 56.400 -0.122 0.000 0.808 56 E CB -0.152 29.470 29.700 -0.131 0.000 0.764 56 E HN 0.212 nan 8.360 nan 0.000 0.449 57 K N 0.420 120.737 120.400 -0.137 0.000 2.074 57 K HA -0.260 4.060 4.320 -0.000 0.000 0.209 57 K C 2.221 178.664 176.600 -0.262 0.000 1.048 57 K CA 2.002 58.193 56.287 -0.160 0.000 0.926 57 K CB -0.705 31.727 32.500 -0.113 0.000 0.713 57 K HN 0.050 nan 8.250 nan 0.000 0.444 58 Q N 0.939 120.615 119.800 -0.206 0.000 2.112 58 Q HA -0.182 4.158 4.340 -0.000 0.000 0.206 58 Q C 2.056 177.937 176.000 -0.199 0.000 0.987 58 Q CA 2.234 57.913 55.803 -0.208 0.000 0.858 58 Q CB -0.248 28.401 28.738 -0.148 0.000 0.905 58 Q HN 0.538 nan 8.270 nan 0.000 0.420 59 K N -0.681 119.627 120.400 -0.153 0.000 1.991 59 K HA -0.151 4.168 4.320 -0.000 0.000 0.212 59 K C 1.919 178.470 176.600 -0.081 0.000 1.049 59 K CA 1.734 57.953 56.287 -0.114 0.000 0.932 59 K CB -0.352 32.094 32.500 -0.091 0.000 0.717 59 K HN 0.160 nan 8.250 nan 0.000 0.441 60 V N 1.875 121.752 119.914 -0.062 0.000 2.278 60 V HA -0.314 3.805 4.120 -0.000 0.000 0.251 60 V C 2.610 178.724 176.094 0.033 0.000 1.062 60 V CA 2.152 64.476 62.300 0.040 0.000 1.038 60 V CB -0.588 31.265 31.823 0.051 0.000 0.646 60 V HN 0.406 nan 8.190 nan 0.000 0.447 61 R N -0.414 119.935 120.500 -0.251 0.000 2.096 61 R HA -0.180 4.160 4.340 -0.000 0.000 0.240 61 R C 2.548 178.813 176.300 -0.057 0.000 1.139 61 R CA 1.850 57.787 56.100 -0.273 0.000 0.952 61 R CB -0.363 29.641 30.300 -0.493 0.000 0.854 61 R HN 0.562 nan 8.270 nan 0.000 0.436 62 R N 0.385 120.828 120.500 -0.096 0.000 2.075 62 R HA -0.069 4.271 4.340 -0.000 0.000 0.232 62 R C 2.387 178.654 176.300 -0.055 0.000 1.126 62 R CA 1.238 57.274 56.100 -0.106 0.000 0.963 62 R CB -0.580 29.625 30.300 -0.159 0.000 0.858 62 R HN 0.277 nan 8.270 nan 0.000 0.435 63 I N 0.129 120.694 120.570 -0.007 0.000 2.248 63 I HA -0.301 3.869 4.170 -0.000 0.000 0.248 63 I C 1.696 177.741 176.117 -0.119 0.000 1.107 63 I CA 1.745 63.022 61.300 -0.038 0.000 1.373 63 I CB -0.285 37.741 38.000 0.044 0.000 1.055 63 I HN 0.123 nan 8.210 nan 0.000 0.418 64 Y N 0.009 120.293 120.300 -0.026 0.000 2.507 64 Y HA 0.251 4.801 4.550 -0.000 0.000 0.263 64 Y C 1.847 177.758 175.900 0.017 0.000 1.093 64 Y CA 0.560 58.659 58.100 -0.001 0.000 1.285 64 Y CB 0.401 38.888 38.460 0.045 0.000 1.115 64 Y HN 0.246 nan 8.280 nan 0.000 0.533 65 G N 0.255 109.141 108.800 0.144 0.000 2.131 65 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.223 65 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.223 65 G C -0.323 174.675 174.900 0.164 0.000 0.990 65 G CA 0.069 45.236 45.100 0.112 0.000 0.671 65 G HN 0.096 nan 8.290 nan 0.000 0.521 66 V N 0.776 120.816 119.914 0.210 0.000 2.644 66 V HA 0.742 4.862 4.120 -0.000 0.000 0.295 66 V C 0.783 176.988 176.094 0.186 0.000 1.053 66 V CA -0.875 61.584 62.300 0.265 0.000 0.987 66 V CB 1.653 33.752 31.823 0.461 0.000 1.006 66 V HN 0.225 nan 8.190 nan 0.000 0.472 67 L N 1.770 123.107 121.223 0.189 0.000 2.400 67 L HA 0.448 4.788 4.340 -0.000 0.000 0.264 67 L C 1.357 178.328 176.870 0.169 0.000 1.061 67 L CA 0.072 54.994 54.840 0.137 0.000 0.799 67 L CB 0.787 42.916 42.059 0.116 0.000 1.240 67 L HN 0.751 nan 8.230 nan 0.000 0.461 68 E N 0.481 120.753 120.200 0.120 0.000 2.013 68 E HA -0.209 4.141 4.350 -0.000 0.000 0.202 68 E C 2.044 178.755 176.600 0.185 0.000 1.018 68 E CA 1.554 58.042 56.400 0.146 0.000 0.834 68 E CB 0.015 29.763 29.700 0.081 0.000 0.770 68 E HN 0.344 nan 8.360 nan 0.000 0.459 69 R N 0.243 120.809 120.500 0.111 0.000 2.179 69 R HA -0.260 4.080 4.340 -0.000 0.000 0.238 69 R C 2.438 178.795 176.300 0.094 0.000 1.119 69 R CA 2.357 58.506 56.100 0.082 0.000 0.915 69 R CB -1.232 29.096 30.300 0.046 0.000 0.870 69 R HN 0.521 nan 8.270 nan 0.000 0.432 70 Q N -1.049 118.799 119.800 0.080 0.000 2.181 70 Q HA -0.186 4.154 4.340 -0.000 0.000 0.205 70 Q C 2.088 178.095 176.000 0.012 0.000 0.980 70 Q CA 1.697 57.485 55.803 -0.025 0.000 0.862 70 Q CB -0.151 28.583 28.738 -0.007 0.000 0.905 70 Q HN 0.326 nan 8.270 nan 0.000 0.429 71 F N 0.430 120.460 119.950 0.134 0.000 2.128 71 F HA -0.110 4.417 4.527 -0.000 0.000 0.295 71 F C 2.386 178.365 175.800 0.298 0.000 1.100 71 F CA 1.258 59.437 58.000 0.298 0.000 1.260 71 F CB -0.123 39.016 39.000 0.232 0.000 1.009 71 F HN -0.017 nan 8.300 nan 0.000 0.476 72 R N 1.136 121.934 120.500 0.497 0.000 2.196 72 R HA -0.321 4.019 4.340 -0.000 0.000 0.234 72 R C 1.807 178.272 176.300 0.275 0.000 1.113 72 R CA 2.719 59.069 56.100 0.418 0.000 0.899 72 R CB -1.379 29.037 30.300 0.194 0.000 0.863 72 R HN 0.422 nan 8.270 nan 0.000 0.430 73 N N -1.599 117.169 118.700 0.114 0.000 2.096 73 N HA -0.243 4.497 4.740 -0.000 0.000 0.195 73 N C 1.661 177.175 175.510 0.007 0.000 1.017 73 N CA 1.898 54.959 53.050 0.018 0.000 0.870 73 N CB -0.431 37.995 38.487 -0.102 0.000 1.024 73 N HN 0.240 nan 8.380 nan 0.000 0.434 74 Y N -0.060 120.205 120.300 -0.058 0.000 2.114 74 Y HA -0.279 4.271 4.550 -0.000 0.000 0.282 74 Y C 2.312 178.104 175.900 -0.180 0.000 1.165 74 Y CA 1.307 59.295 58.100 -0.188 0.000 1.148 74 Y CB -1.014 37.208 38.460 -0.396 0.000 0.972 74 Y HN 0.220 nan 8.280 nan 0.000 0.504 75 Y N 0.757 120.995 120.300 -0.105 0.000 2.145 75 Y HA -0.245 4.305 4.550 -0.000 0.000 0.286 75 Y C 2.527 178.430 175.900 0.004 0.000 1.145 75 Y CA 2.136 60.180 58.100 -0.092 0.000 1.148 75 Y CB -0.532 37.914 38.460 -0.023 0.000 0.981 75 Y HN 0.002 nan 8.280 nan 0.000 0.507 76 K N -0.232 120.335 120.400 0.278 0.000 2.173 76 K HA -0.294 4.026 4.320 -0.000 0.000 0.207 76 K C 2.000 178.584 176.600 -0.027 0.000 1.046 76 K CA 1.938 58.317 56.287 0.154 0.000 0.929 76 K CB -0.127 32.461 32.500 0.146 0.000 0.720 76 K HN 0.348 nan 8.250 nan 0.000 0.453 77 E N -0.160 120.015 120.200 -0.043 0.000 2.042 77 E HA 0.032 4.382 4.350 -0.000 0.000 0.189 77 E C 1.639 178.164 176.600 -0.126 0.000 0.974 77 E CA 1.219 57.582 56.400 -0.062 0.000 0.806 77 E CB -0.235 29.455 29.700 -0.016 0.000 0.769 77 E HN 0.284 nan 8.360 nan 0.000 0.451 78 A N 1.311 124.023 122.820 -0.180 0.000 2.042 78 A HA -0.183 4.137 4.320 -0.000 0.000 0.222 78 A C 2.307 179.714 177.584 -0.295 0.000 1.167 78 A CA 2.146 54.040 52.037 -0.240 0.000 0.649 78 A CB -1.122 17.700 19.000 -0.296 0.000 0.809 78 A HN 0.380 nan 8.150 nan 0.000 0.457 79 A N 0.680 123.262 122.820 -0.396 0.000 1.849 79 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 79 A C 2.052 179.532 177.584 -0.173 0.000 1.225 79 A CA 2.047 53.881 52.037 -0.338 0.000 0.653 79 A CB -0.810 18.038 19.000 -0.252 0.000 0.844 79 A HN 0.700 nan 8.150 nan 0.000 0.453 80 R N -1.384 119.046 120.500 -0.116 0.000 1.536 80 R HA 0.183 4.523 4.340 -0.000 0.000 0.105 80 R C 0.615 176.869 176.300 -0.077 0.000 0.562 80 R CA 0.789 56.844 56.100 -0.074 0.000 1.837 80 R CB -1.060 29.209 30.300 -0.053 0.000 0.508 80 R HN 0.398 nan 8.270 nan 0.000 0.728 81 L N 1.714 122.899 121.223 -0.064 0.000 3.948 81 L HA -0.376 3.964 4.340 -0.000 0.000 0.453 81 L C 0.362 177.198 176.870 -0.057 0.000 1.137 81 L CA 0.616 55.420 54.840 -0.060 0.000 0.881 81 L CB -0.797 41.219 42.059 -0.071 0.000 1.797 81 L HN 0.627 nan 8.230 nan 0.000 0.957 82 K N -2.796 117.575 120.400 -0.048 0.000 10.031 82 K HA -0.254 4.066 4.320 -0.000 0.000 0.514 82 K C 1.047 177.621 176.600 -0.043 0.000 0.374 82 K CA 2.092 58.355 56.287 -0.040 0.000 1.951 82 K CB -1.636 30.845 32.500 -0.033 0.000 0.736 82 K HN 0.628 nan 8.250 nan 0.000 1.121 83 G N 0.514 109.284 108.800 -0.049 0.000 2.525 83 G HA2 0.300 4.260 3.960 -0.000 0.000 0.287 83 G HA3 0.300 4.260 3.960 -0.000 0.000 0.287 83 G C -0.259 174.606 174.900 -0.058 0.000 1.350 83 G CA 0.151 45.222 45.100 -0.049 0.000 1.039 83 G HN 0.500 nan 8.290 nan 0.000 0.513 84 N N -0.573 118.095 118.700 -0.052 0.000 2.276 84 N HA -0.075 4.665 4.740 -0.000 0.000 0.279 84 N C 1.586 177.052 175.510 -0.073 0.000 1.379 84 N CA 0.384 53.403 53.050 -0.053 0.000 0.886 84 N CB 0.318 38.778 38.487 -0.044 0.000 1.199 84 N HN 0.328 nan 8.380 nan 0.000 0.493 85 T N 2.968 117.472 114.554 -0.084 0.000 2.653 85 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 85 T C 1.847 176.474 174.700 -0.121 0.000 1.035 85 T CA 1.591 63.610 62.100 -0.135 0.000 1.154 85 T CB -0.645 68.126 68.868 -0.162 0.000 0.862 85 T HN 0.791 nan 8.240 nan 0.000 0.441 86 G N 1.536 110.299 108.800 -0.063 0.000 2.514 86 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 86 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 86 G C 1.458 176.313 174.900 -0.074 0.000 1.198 86 G CA 1.055 46.130 45.100 -0.041 0.000 0.780 86 G HN 0.562 nan 8.290 nan 0.000 0.565 87 E N 0.898 121.055 120.200 -0.073 0.000 2.031 87 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 87 E C 2.525 179.055 176.600 -0.117 0.000 0.994 87 E CA 1.089 57.436 56.400 -0.088 0.000 0.800 87 E CB -0.309 29.345 29.700 -0.076 0.000 0.752 87 E HN 0.301 nan 8.360 nan 0.000 0.447 88 N N 1.353 119.983 118.700 -0.117 0.000 2.091 88 N HA -0.202 4.538 4.740 -0.000 0.000 0.193 88 N C 1.916 177.323 175.510 -0.172 0.000 1.021 88 N CA 0.904 53.876 53.050 -0.130 0.000 0.862 88 N CB -0.588 37.822 38.487 -0.127 0.000 1.018 88 N HN 0.097 nan 8.380 nan 0.000 0.429 89 L N 1.069 122.176 121.223 -0.193 0.000 1.989 89 L HA -0.087 4.253 4.340 -0.000 0.000 0.211 89 L C 2.043 178.728 176.870 -0.310 0.000 1.071 89 L CA 1.406 56.090 54.840 -0.261 0.000 0.749 89 L CB -0.758 41.163 42.059 -0.231 0.000 0.890 89 L HN 0.088 nan 8.230 nan 0.000 0.431 90 L N -0.244 120.839 121.223 -0.233 0.000 1.955 90 L HA -0.235 4.105 4.340 -0.000 0.000 0.213 90 L C 2.790 179.512 176.870 -0.248 0.000 1.072 90 L CA 2.202 56.897 54.840 -0.241 0.000 0.755 90 L CB -2.009 39.962 42.059 -0.147 0.000 0.888 90 L HN 0.442 nan 8.230 nan 0.000 0.432 91 A N -0.199 122.506 122.820 -0.192 0.000 1.940 91 A HA -0.248 4.072 4.320 -0.000 0.000 0.221 91 A C 2.359 179.848 177.584 -0.157 0.000 1.190 91 A CA 1.940 53.884 52.037 -0.155 0.000 0.647 91 A CB -0.768 18.159 19.000 -0.121 0.000 0.821 91 A HN 0.445 nan 8.150 nan 0.000 0.457 92 L N -1.143 119.942 121.223 -0.231 0.000 2.027 92 L HA -0.161 4.179 4.340 -0.000 0.000 0.206 92 L C 2.649 179.263 176.870 -0.427 0.000 1.074 92 L CA 1.153 55.826 54.840 -0.278 0.000 0.745 92 L CB -0.660 41.219 42.059 -0.300 0.000 0.898 92 L HN 0.403 nan 8.230 nan 0.000 0.433 93 L N -0.206 120.656 121.223 -0.601 0.000 1.989 93 L HA -0.240 4.100 4.340 -0.000 0.000 0.211 93 L C 2.420 179.203 176.870 -0.145 0.000 1.071 93 L CA 1.272 55.750 54.840 -0.604 0.000 0.749 93 L CB -0.527 40.877 42.059 -1.092 0.000 0.890 93 L HN 0.204 nan 8.230 nan 0.000 0.431 94 E N 0.295 120.460 120.200 -0.058 0.000 2.515 94 E HA -0.107 4.243 4.350 -0.000 0.000 0.201 94 E C 1.572 178.259 176.600 0.145 0.000 1.071 94 E CA 0.806 57.318 56.400 0.187 0.000 0.880 94 E CB -0.113 29.643 29.700 0.093 0.000 0.828 94 E HN 0.382 nan 8.360 nan 0.000 0.540 95 G N -0.450 108.351 108.800 0.003 0.000 3.192 95 G HA2 0.047 4.007 3.960 -0.000 0.000 0.239 95 G HA3 0.047 4.007 3.960 -0.000 0.000 0.239 95 G C 0.086 174.914 174.900 -0.119 0.000 1.084 95 G CA -0.519 44.508 45.100 -0.122 0.000 0.784 95 G HN 0.029 nan 8.290 nan 0.000 0.540 96 R N 0.278 120.777 120.500 -0.002 0.000 2.590 96 R HA 0.197 4.537 4.340 -0.000 0.000 0.274 96 R C 1.126 177.480 176.300 0.090 0.000 1.061 96 R CA -0.741 55.402 56.100 0.071 0.000 1.081 96 R CB 1.142 31.521 30.300 0.132 0.000 0.984 96 R HN 0.055 nan 8.270 nan 0.000 0.448 97 L N 3.594 124.908 121.223 0.151 0.000 1.990 97 L HA -0.279 4.061 4.340 -0.000 0.000 0.213 97 L C 1.922 178.863 176.870 0.119 0.000 1.072 97 L CA 2.184 57.114 54.840 0.150 0.000 0.755 97 L CB -0.813 41.358 42.059 0.187 0.000 0.889 97 L HN 0.833 nan 8.230 nan 0.000 0.432 98 D N -1.207 119.270 120.400 0.128 0.000 2.106 98 D HA -0.312 4.328 4.640 -0.000 0.000 0.191 98 D C 1.837 178.210 176.300 0.120 0.000 0.997 98 D CA 1.803 55.872 54.000 0.115 0.000 0.834 98 D CB -0.963 39.902 40.800 0.108 0.000 0.956 98 D HN 0.506 nan 8.370 nan 0.000 0.448 99 N N 0.809 119.585 118.700 0.127 0.000 2.137 99 N HA -0.170 4.570 4.740 -0.000 0.000 0.190 99 N C 1.869 177.491 175.510 0.187 0.000 1.017 99 N CA 1.932 55.069 53.050 0.144 0.000 0.859 99 N CB -0.195 38.413 38.487 0.202 0.000 1.002 99 N HN 0.126 nan 8.380 nan 0.000 0.428 100 V N 0.039 120.034 119.914 0.135 0.000 2.216 100 V HA -0.249 3.871 4.120 -0.000 0.000 0.243 100 V C 2.403 178.505 176.094 0.013 0.000 1.044 100 V CA 1.877 64.235 62.300 0.097 0.000 0.995 100 V CB -0.880 30.971 31.823 0.047 0.000 0.633 100 V HN 0.258 nan 8.190 nan 0.000 0.446 101 V N -0.407 119.520 119.914 0.022 0.000 2.257 101 V HA -0.420 3.700 4.120 -0.000 0.000 0.257 101 V C 2.128 178.147 176.094 -0.125 0.000 1.077 101 V CA 2.981 65.261 62.300 -0.033 0.000 1.063 101 V CB -1.221 30.683 31.823 0.136 0.000 0.664 101 V HN 0.633 nan 8.190 nan 0.000 0.450 102 Y N 1.472 121.713 120.300 -0.099 0.000 2.034 102 Y HA -0.254 4.296 4.550 -0.000 0.000 0.269 102 Y C 2.869 178.667 175.900 -0.170 0.000 1.125 102 Y CA 2.128 60.161 58.100 -0.110 0.000 1.097 102 Y CB -0.461 37.958 38.460 -0.068 0.000 0.978 102 Y HN -0.027 nan 8.280 nan 0.000 0.480 103 R N 0.104 120.597 120.500 -0.011 0.000 2.140 103 R HA -0.287 4.053 4.340 -0.000 0.000 0.250 103 R C 2.431 178.519 176.300 -0.353 0.000 1.150 103 R CA 2.215 58.224 56.100 -0.153 0.000 0.966 103 R CB -1.208 29.136 30.300 0.073 0.000 0.869 103 R HN 0.556 nan 8.270 nan 0.000 0.445 104 M N -1.266 118.104 119.600 -0.384 0.000 2.394 104 M HA -0.056 4.424 4.480 -0.000 0.000 0.264 104 M C 1.042 176.903 176.300 -0.731 0.000 1.073 104 M CA 1.654 56.623 55.300 -0.552 0.000 1.111 104 M CB 0.332 32.549 32.600 -0.638 0.000 1.401 104 M HN 0.426 nan 8.290 nan 0.000 0.448 105 G N -0.961 107.431 108.800 -0.678 0.000 2.481 105 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.200 105 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.200 105 G C -0.025 174.740 174.900 -0.225 0.000 1.012 105 G CA -0.235 44.597 45.100 -0.447 0.000 0.676 105 G HN 0.321 nan 8.290 nan 0.000 0.488 106 F N 1.779 121.679 119.950 -0.083 0.000 2.490 106 F HA 0.512 5.039 4.527 -0.000 0.000 0.336 106 F C 1.353 177.130 175.800 -0.037 0.000 1.178 106 F CA -0.323 57.647 58.000 -0.050 0.000 1.301 106 F CB -0.449 38.535 39.000 -0.027 0.000 1.175 106 F HN 1.387 nan 8.300 nan 0.000 0.593 107 G N 0.132 109.028 108.800 0.160 0.000 3.284 107 G HA2 0.182 4.142 3.960 -0.000 0.000 0.665 107 G HA3 0.182 4.142 3.960 -0.000 0.000 0.665 107 G C 0.505 175.455 174.900 0.083 0.000 0.894 107 G CA -0.300 44.864 45.100 0.108 0.000 0.838 107 G HN 1.218 nan 8.290 nan 0.000 0.501 108 A N 2.643 125.514 122.820 0.085 0.000 1.832 108 A HA 0.358 4.678 4.320 -0.000 0.000 0.214 108 A C 1.706 179.433 177.584 0.238 0.000 1.200 108 A CA 2.370 54.459 52.037 0.088 0.000 0.610 108 A CB -0.273 18.767 19.000 0.067 0.000 0.842 108 A HN 1.446 nan 8.150 nan 0.000 0.444 109 T N -1.038 113.644 114.554 0.213 0.000 2.925 109 T HA 0.407 4.757 4.350 -0.000 0.000 0.285 109 T C 1.063 175.833 174.700 0.117 0.000 1.021 109 T CA -0.674 61.535 62.100 0.182 0.000 1.042 109 T CB 1.538 70.449 68.868 0.073 0.000 1.037 109 T HN 0.325 nan 8.240 nan 0.000 0.481 110 R N 1.208 121.587 120.500 -0.201 0.000 2.112 110 R HA -0.211 4.129 4.340 -0.000 0.000 0.242 110 R C 2.591 178.876 176.300 -0.024 0.000 1.137 110 R CA 1.674 57.656 56.100 -0.197 0.000 0.944 110 R CB -0.865 29.217 30.300 -0.364 0.000 0.857 110 R HN 0.747 nan 8.270 nan 0.000 0.435 111 A N 1.137 123.946 122.820 -0.018 0.000 1.927 111 A HA -0.281 4.039 4.320 -0.000 0.000 0.220 111 A C 2.089 179.693 177.584 0.033 0.000 1.185 111 A CA 1.910 53.962 52.037 0.025 0.000 0.639 111 A CB -0.527 18.495 19.000 0.037 0.000 0.820 111 A HN 0.489 nan 8.150 nan 0.000 0.451 112 E N -0.615 119.610 120.200 0.041 0.000 2.046 112 E HA -0.038 4.312 4.350 -0.000 0.000 0.190 112 E C 2.213 178.837 176.600 0.039 0.000 0.982 112 E CA 0.784 57.203 56.400 0.032 0.000 0.800 112 E CB -0.240 29.490 29.700 0.050 0.000 0.756 112 E HN 0.542 nan 8.360 nan 0.000 0.449 113 A N 1.295 124.167 122.820 0.086 0.000 2.024 113 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 113 A C 2.063 179.693 177.584 0.077 0.000 1.164 113 A CA 1.723 53.823 52.037 0.105 0.000 0.643 113 A CB -0.511 18.583 19.000 0.157 0.000 0.806 113 A HN 0.149 nan 8.150 nan 0.000 0.451 114 R N -0.096 120.440 120.500 0.060 0.000 2.075 114 R HA -0.194 4.146 4.340 -0.000 0.000 0.230 114 R C 2.397 178.718 176.300 0.035 0.000 1.140 114 R CA 2.188 58.324 56.100 0.060 0.000 0.928 114 R CB -0.740 29.597 30.300 0.062 0.000 0.834 114 R HN 0.612 nan 8.270 nan 0.000 0.429 115 Q N -0.348 119.440 119.800 -0.019 0.000 2.173 115 Q HA -0.195 4.145 4.340 -0.000 0.000 0.208 115 Q C 1.788 177.662 176.000 -0.211 0.000 0.989 115 Q CA 1.754 57.461 55.803 -0.159 0.000 0.872 115 Q CB -0.137 28.444 28.738 -0.262 0.000 0.909 115 Q HN 0.357 nan 8.270 nan 0.000 0.420 116 L N -0.177 120.992 121.223 -0.090 0.000 2.017 116 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 116 L C 2.423 179.312 176.870 0.031 0.000 1.073 116 L CA 1.161 55.983 54.840 -0.030 0.000 0.745 116 L CB -1.210 40.866 42.059 0.029 0.000 0.894 116 L HN 0.232 nan 8.230 nan 0.000 0.432 117 V N -0.823 119.123 119.914 0.053 0.000 2.220 117 V HA -0.325 3.795 4.120 -0.000 0.000 0.246 117 V C 2.749 178.894 176.094 0.084 0.000 1.049 117 V CA 1.905 64.242 62.300 0.062 0.000 1.003 117 V CB -0.753 31.113 31.823 0.070 0.000 0.634 117 V HN 0.522 nan 8.190 nan 0.000 0.444 118 S N -0.193 115.577 115.700 0.117 0.000 2.401 118 S HA -0.325 4.145 4.470 -0.000 0.000 0.236 118 S C 1.709 176.445 174.600 0.226 0.000 1.058 118 S CA 2.366 60.674 58.200 0.179 0.000 1.151 118 S CB -0.621 62.733 63.200 0.256 0.000 1.049 118 S HN 0.764 nan 8.310 nan 0.000 0.432 119 H N 1.654 120.737 119.070 0.021 0.000 2.696 119 H HA 0.280 4.836 4.556 -0.000 0.000 0.288 119 H C 0.609 175.940 175.328 0.005 0.000 1.096 119 H CA 0.536 56.592 56.048 0.013 0.000 1.202 119 H CB -0.926 28.844 29.762 0.014 0.000 1.279 119 H HN 0.468 nan 8.280 nan 0.000 0.630 120 K N -0.724 119.739 120.400 0.105 0.000 3.257 120 K HA -0.217 4.103 4.320 -0.000 0.000 0.270 120 K C 0.383 177.008 176.600 0.042 0.000 0.984 120 K CA 0.494 56.809 56.287 0.046 0.000 0.739 120 K CB -1.243 31.271 32.500 0.024 0.000 1.351 120 K HN 0.515 nan 8.250 nan 0.000 0.463 121 A N 0.433 123.281 122.820 0.047 0.000 2.538 121 A HA 0.301 4.621 4.320 -0.000 0.000 0.269 121 A C 0.090 177.673 177.584 -0.003 0.000 1.231 121 A CA -0.259 51.791 52.037 0.021 0.000 0.948 121 A CB 0.579 19.597 19.000 0.030 0.000 1.110 121 A HN 0.227 nan 8.150 nan 0.000 0.529 122 I N 0.173 120.743 120.570 0.000 0.000 2.533 122 I HA 0.448 4.618 4.170 -0.000 0.000 0.290 122 I C -0.792 175.307 176.117 -0.029 0.000 1.056 122 I CA -0.356 60.942 61.300 -0.004 0.000 1.057 122 I CB 1.650 39.668 38.000 0.031 0.000 1.240 122 I HN 0.134 nan 8.210 nan 0.000 0.423 123 M N 5.128 124.711 119.600 -0.028 0.000 2.336 123 M HA 0.511 4.991 4.480 -0.000 0.000 0.342 123 M C -0.644 175.636 176.300 -0.033 0.000 1.128 123 M CA -0.808 54.468 55.300 -0.041 0.000 1.016 123 M CB 2.534 35.117 32.600 -0.027 0.000 1.665 123 M HN 0.214 nan 8.290 nan 0.000 0.445 124 V N 3.053 122.922 119.914 -0.074 0.000 2.398 124 V HA 0.250 4.370 4.120 -0.000 0.000 0.286 124 V C 0.477 176.578 176.094 0.011 0.000 1.026 124 V CA -0.598 61.679 62.300 -0.038 0.000 0.868 124 V CB 1.150 32.893 31.823 -0.132 0.000 0.982 124 V HN 1.040 nan 8.190 nan 0.000 0.443 125 N N 3.750 122.481 118.700 0.051 0.000 2.708 125 N HA -0.283 4.457 4.740 -0.000 0.000 0.251 125 N C 1.179 176.709 175.510 0.034 0.000 1.017 125 N CA 0.589 53.673 53.050 0.056 0.000 0.742 125 N CB -0.623 37.911 38.487 0.078 0.000 0.943 125 N HN 1.312 nan 8.380 nan 0.000 0.539 126 G N -0.997 107.814 108.800 0.018 0.000 2.284 126 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.230 126 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.230 126 G C 0.194 175.093 174.900 -0.002 0.000 1.021 126 G CA 0.400 45.505 45.100 0.009 0.000 0.619 126 G HN 0.409 nan 8.290 nan 0.000 0.510 127 R N 0.032 120.527 120.500 -0.007 0.000 2.474 127 R HA 0.585 4.925 4.340 -0.000 0.000 0.295 127 R C 0.326 176.597 176.300 -0.048 0.000 0.980 127 R CA -0.052 56.037 56.100 -0.019 0.000 0.934 127 R CB 2.085 32.380 30.300 -0.007 0.000 1.101 127 R HN 0.530 nan 8.270 nan 0.000 0.469 128 V N 5.200 125.089 119.914 -0.042 0.000 2.390 128 V HA 0.184 4.304 4.120 -0.000 0.000 0.260 128 V C -0.571 175.476 176.094 -0.079 0.000 1.043 128 V CA -0.011 62.258 62.300 -0.052 0.000 1.047 128 V CB 0.181 31.987 31.823 -0.028 0.000 1.066 128 V HN 0.413 nan 8.190 nan 0.000 0.481 129 V N 7.702 127.528 119.914 -0.146 0.000 2.539 129 V HA 0.503 4.623 4.120 -0.000 0.000 0.292 129 V C 0.722 176.744 176.094 -0.120 0.000 1.045 129 V CA -0.181 61.997 62.300 -0.204 0.000 0.945 129 V CB 1.768 33.267 31.823 -0.540 0.000 0.993 129 V HN 1.004 nan 8.190 nan 0.000 0.464 130 N N 2.265 120.932 118.700 -0.054 0.000 2.240 130 N HA 0.107 4.847 4.740 -0.000 0.000 0.240 130 N C -0.631 174.905 175.510 0.043 0.000 1.277 130 N CA -0.300 52.754 53.050 0.006 0.000 0.873 130 N CB 0.580 39.083 38.487 0.026 0.000 1.222 130 N HN 0.377 nan 8.380 nan 0.000 0.507 131 I N 1.679 122.279 120.570 0.051 0.000 2.325 131 I HA 0.334 4.504 4.170 -0.000 0.000 0.291 131 I C 1.600 177.803 176.117 0.143 0.000 1.019 131 I CA -0.908 60.458 61.300 0.110 0.000 1.302 131 I CB 0.605 38.698 38.000 0.156 0.000 1.401 131 I HN 0.062 nan 8.210 nan 0.000 0.485 132 A N 5.116 128.017 122.820 0.134 0.000 1.898 132 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 132 A C 2.026 179.721 177.584 0.185 0.000 1.181 132 A CA 1.783 53.908 52.037 0.146 0.000 0.620 132 A CB -0.597 18.482 19.000 0.131 0.000 0.819 132 A HN 0.775 nan 8.150 nan 0.000 0.442 133 S N -1.702 114.108 115.700 0.183 0.000 2.595 133 S HA -0.070 4.400 4.470 -0.000 0.000 0.235 133 S C 0.551 175.266 174.600 0.191 0.000 0.974 133 S CA -0.017 58.302 58.200 0.199 0.000 0.942 133 S CB -0.891 62.397 63.200 0.148 0.000 0.766 133 S HN 0.453 nan 8.310 nan 0.000 0.536 134 Y N 3.113 123.455 120.300 0.071 0.000 2.881 134 Y HA 0.103 4.653 4.550 -0.000 0.000 0.335 134 Y C 0.607 176.523 175.900 0.026 0.000 1.263 134 Y CA -0.087 58.040 58.100 0.044 0.000 1.572 134 Y CB 0.203 38.684 38.460 0.034 0.000 1.237 134 Y HN 0.193 nan 8.280 nan 0.000 0.568 135 Q N 5.299 124.832 119.800 -0.445 0.000 2.369 135 Q HA 0.306 4.646 4.340 -0.000 0.000 0.247 135 Q C -1.142 174.634 176.000 -0.373 0.000 1.083 135 Q CA -0.148 55.470 55.803 -0.309 0.000 0.905 135 Q CB 0.048 28.642 28.738 -0.240 0.000 1.305 135 Q HN 0.584 nan 8.270 nan 0.000 0.465 136 V N 3.480 123.276 119.914 -0.196 0.000 2.881 136 V HA 0.484 4.604 4.120 -0.000 0.000 0.303 136 V C 0.164 176.096 176.094 -0.270 0.000 1.070 136 V CA -0.008 62.179 62.300 -0.188 0.000 1.074 136 V CB 1.349 32.971 31.823 -0.336 0.000 1.012 136 V HN 0.966 nan 8.190 nan 0.000 0.482 137 S N 4.047 119.743 115.700 -0.007 0.000 2.704 137 S HA 0.645 5.115 4.470 -0.000 0.000 0.296 137 S C -3.045 171.893 174.600 0.563 0.000 1.138 137 S CA -1.692 56.655 58.200 0.245 0.000 0.875 137 S CB 1.905 65.180 63.200 0.126 0.000 1.151 137 S HN 0.590 nan 8.310 nan 0.000 0.500 138 P HA 0.205 nan 4.420 nan 0.000 0.265 138 P C -0.274 177.142 177.300 0.193 0.000 1.193 138 P CA 0.471 63.718 63.100 0.244 0.000 0.765 138 P CB 0.105 31.875 31.700 0.118 0.000 0.823 139 N N -0.847 117.943 118.700 0.148 0.000 2.924 139 N HA -0.145 4.595 4.740 -0.000 0.000 0.210 139 N C -0.164 175.434 175.510 0.148 0.000 0.902 139 N CA 1.360 54.481 53.050 0.117 0.000 1.061 139 N CB -2.142 36.398 38.487 0.087 0.000 0.985 139 N HN 0.507 nan 8.380 nan 0.000 0.600 140 D N 1.079 121.604 120.400 0.208 0.000 2.493 140 D HA 0.132 4.772 4.640 -0.000 0.000 0.240 140 D C 0.158 176.569 176.300 0.184 0.000 1.142 140 D CA 0.352 54.468 54.000 0.194 0.000 0.872 140 D CB 0.757 41.690 40.800 0.221 0.000 1.173 140 D HN -0.032 nan 8.370 nan 0.000 0.467 141 V N 4.544 124.539 119.914 0.135 0.000 2.247 141 V HA 0.051 4.171 4.120 -0.000 0.000 0.262 141 V C 0.381 176.544 176.094 0.115 0.000 1.096 141 V CA -0.657 61.715 62.300 0.120 0.000 0.895 141 V CB 1.272 33.147 31.823 0.087 0.000 1.141 141 V HN 0.316 nan 8.190 nan 0.000 0.478 142 V N 6.278 126.278 119.914 0.144 0.000 2.572 142 V HA 0.634 4.754 4.120 -0.000 0.000 0.291 142 V C 0.348 176.557 176.094 0.192 0.000 1.039 142 V CA 0.569 62.958 62.300 0.148 0.000 1.055 142 V CB 1.390 33.311 31.823 0.163 0.000 0.969 142 V HN 0.975 nan 8.190 nan 0.000 0.482 143 S N 6.699 122.476 115.700 0.128 0.000 2.588 143 S HA 0.623 5.093 4.470 -0.000 0.000 0.275 143 S C -0.760 173.789 174.600 -0.084 0.000 1.130 143 S CA -0.928 57.294 58.200 0.038 0.000 0.855 143 S CB 1.497 64.699 63.200 0.004 0.000 1.116 143 S HN 0.719 nan 8.310 nan 0.000 0.472 144 I N 1.901 122.297 120.570 -0.290 0.000 2.395 144 I HA 0.307 4.477 4.170 -0.000 0.000 0.289 144 I C 0.823 176.842 176.117 -0.162 0.000 1.023 144 I CA -0.505 60.612 61.300 -0.306 0.000 1.350 144 I CB 1.175 38.861 38.000 -0.524 0.000 1.409 144 I HN 0.769 nan 8.210 nan 0.000 0.507 145 R N 5.234 125.672 120.500 -0.104 0.000 2.756 145 R HA -0.051 4.289 4.340 -0.000 0.000 0.264 145 R C 1.224 177.482 176.300 -0.069 0.000 1.026 145 R CA 0.228 56.288 56.100 -0.066 0.000 1.121 145 R CB 0.591 30.867 30.300 -0.039 0.000 0.999 145 R HN 0.509 nan 8.270 nan 0.000 0.449 146 E N 3.376 123.546 120.200 -0.050 0.000 2.072 146 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 146 E C 0.802 177.377 176.600 -0.042 0.000 0.985 146 E CA 1.625 57.997 56.400 -0.047 0.000 0.801 146 E CB -0.310 29.369 29.700 -0.034 0.000 0.750 146 E HN 0.664 nan 8.360 nan 0.000 0.452 147 K N 0.457 120.838 120.400 -0.031 0.000 2.551 147 K HA 0.399 4.718 4.320 -0.000 0.000 0.204 147 K C 1.113 177.698 176.600 -0.026 0.000 1.033 147 K CA 0.663 56.935 56.287 -0.024 0.000 1.187 147 K CB 0.394 32.885 32.500 -0.015 0.000 0.900 147 K HN 0.083 nan 8.250 nan 0.000 0.499 148 A N 0.999 123.794 122.820 -0.041 0.000 2.211 148 A HA 0.120 4.440 4.320 -0.000 0.000 0.208 148 A C 1.463 179.007 177.584 -0.065 0.000 1.250 148 A CA -0.296 51.714 52.037 -0.045 0.000 0.935 148 A CB 0.055 19.025 19.000 -0.051 0.000 0.982 148 A HN 0.201 nan 8.150 nan 0.000 0.490 149 K N 0.974 121.326 120.400 -0.080 0.000 2.160 149 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 149 K C 1.221 177.786 176.600 -0.058 0.000 1.047 149 K CA 1.342 57.576 56.287 -0.088 0.000 0.930 149 K CB -0.159 32.290 32.500 -0.086 0.000 0.720 149 K HN 0.244 nan 8.250 nan 0.000 0.450 150 K N 1.407 121.782 120.400 -0.042 0.000 2.281 150 K HA -0.136 4.183 4.320 -0.000 0.000 0.203 150 K C 0.813 177.399 176.600 -0.024 0.000 1.046 150 K CA 0.743 57.013 56.287 -0.028 0.000 0.938 150 K CB -0.458 32.029 32.500 -0.021 0.000 0.737 150 K HN 0.327 nan 8.250 nan 0.000 0.458 151 Q N 1.722 121.505 119.800 -0.028 0.000 2.257 151 Q HA -0.012 4.328 4.340 -0.000 0.000 0.273 151 Q C 0.667 176.658 176.000 -0.015 0.000 1.153 151 Q CA -0.199 55.593 55.803 -0.019 0.000 0.922 151 Q CB 0.482 29.208 28.738 -0.021 0.000 1.242 151 Q HN 0.282 nan 8.270 nan 0.000 0.409 152 S N 3.807 119.502 115.700 -0.008 0.000 2.383 152 S HA -0.298 4.172 4.470 -0.000 0.000 0.229 152 S C 1.709 176.308 174.600 -0.002 0.000 1.030 152 S CA 1.256 59.453 58.200 -0.006 0.000 1.002 152 S CB -0.261 62.938 63.200 -0.003 0.000 0.829 152 S HN 0.774 nan 8.310 nan 0.000 0.467 153 R N 1.510 122.010 120.500 0.001 0.000 2.094 153 R HA -0.119 4.221 4.340 -0.000 0.000 0.239 153 R C 2.288 178.595 176.300 0.012 0.000 1.137 153 R CA 1.987 58.091 56.100 0.006 0.000 0.943 153 R CB -1.072 29.230 30.300 0.005 0.000 0.850 153 R HN 0.398 nan 8.270 nan 0.000 0.433 154 V N 1.597 121.517 119.914 0.010 0.000 2.307 154 V HA -0.200 3.920 4.120 -0.000 0.000 0.245 154 V C 2.142 178.252 176.094 0.027 0.000 1.045 154 V CA 1.963 64.281 62.300 0.029 0.000 1.024 154 V CB -0.385 31.444 31.823 0.010 0.000 0.651 154 V HN 0.410 nan 8.190 nan 0.000 0.449 155 K N 0.578 120.980 120.400 0.005 0.000 2.089 155 K HA -0.237 4.083 4.320 -0.000 0.000 0.210 155 K C 2.251 178.856 176.600 0.008 0.000 1.048 155 K CA 1.795 58.083 56.287 0.003 0.000 0.926 155 K CB -0.689 31.807 32.500 -0.007 0.000 0.714 155 K HN 0.618 nan 8.250 nan 0.000 0.448 156 A N 1.400 124.224 122.820 0.007 0.000 2.019 156 A HA -0.060 4.260 4.320 -0.000 0.000 0.219 156 A C 2.368 179.953 177.584 0.001 0.000 1.164 156 A CA 1.672 53.711 52.037 0.003 0.000 0.644 156 A CB -0.460 18.543 19.000 0.005 0.000 0.805 156 A HN 0.360 nan 8.150 nan 0.000 0.449 157 A N 0.070 122.897 122.820 0.012 0.000 1.841 157 A HA 0.003 4.323 4.320 -0.000 0.000 0.214 157 A C 1.968 179.537 177.584 -0.025 0.000 1.195 157 A CA 1.525 53.562 52.037 0.001 0.000 0.611 157 A CB -0.739 18.281 19.000 0.033 0.000 0.835 157 A HN 0.449 nan 8.150 nan 0.000 0.443 158 L N 0.406 121.637 121.223 0.012 0.000 2.261 158 L HA -0.192 4.148 4.340 -0.000 0.000 0.216 158 L C 2.495 179.345 176.870 -0.035 0.000 1.114 158 L CA 1.728 56.564 54.840 -0.007 0.000 0.777 158 L CB -0.588 41.505 42.059 0.056 0.000 0.910 158 L HN 0.595 nan 8.230 nan 0.000 0.440 159 E N 0.621 120.806 120.200 -0.026 0.000 2.028 159 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 159 E C 2.176 178.746 176.600 -0.048 0.000 0.988 159 E CA 1.192 57.573 56.400 -0.031 0.000 0.799 159 E CB -0.121 29.567 29.700 -0.019 0.000 0.755 159 E HN 0.307 nan 8.360 nan 0.000 0.447 160 L N 1.220 122.412 121.223 -0.052 0.000 2.129 160 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 160 L C 2.632 179.435 176.870 -0.112 0.000 1.087 160 L CA 1.862 56.661 54.840 -0.069 0.000 0.757 160 L CB -1.705 40.316 42.059 -0.064 0.000 0.896 160 L HN 0.231 nan 8.230 nan 0.000 0.434 161 A N -0.654 122.085 122.820 -0.136 0.000 1.930 161 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 161 A C 2.094 179.590 177.584 -0.145 0.000 1.175 161 A CA 1.186 53.111 52.037 -0.188 0.000 0.627 161 A CB -0.375 18.497 19.000 -0.214 0.000 0.815 161 A HN 0.501 nan 8.150 nan 0.000 0.443 162 E N -0.856 119.282 120.200 -0.103 0.000 2.333 162 E HA -0.210 4.140 4.350 -0.000 0.000 0.198 162 E C 1.748 178.304 176.600 -0.074 0.000 1.007 162 E CA 1.070 57.421 56.400 -0.081 0.000 0.845 162 E CB -0.051 29.615 29.700 -0.057 0.000 0.766 162 E HN 0.605 nan 8.360 nan 0.000 0.507 163 Q N 0.053 119.806 119.800 -0.077 0.000 2.403 163 Q HA 0.100 4.440 4.340 -0.000 0.000 0.203 163 Q C 0.562 176.514 176.000 -0.081 0.000 0.932 163 Q CA 0.275 56.039 55.803 -0.065 0.000 0.945 163 Q CB 0.376 29.083 28.738 -0.052 0.000 1.045 163 Q HN 0.063 nan 8.270 nan 0.000 0.511 164 R N -1.193 119.239 120.500 -0.113 0.000 2.544 164 R HA 0.178 4.518 4.340 -0.000 0.000 0.205 164 R C 1.028 177.262 176.300 -0.109 0.000 1.324 164 R CA 0.136 56.155 56.100 -0.135 0.000 1.008 164 R CB 0.106 30.282 30.300 -0.208 0.000 2.138 164 R HN 0.020 nan 8.270 nan 0.000 0.514 165 E N 0.835 120.964 120.200 -0.118 0.000 2.162 165 E HA -0.012 4.338 4.350 -0.000 0.000 0.193 165 E C -0.780 175.762 176.600 -0.097 0.000 0.953 165 E CA 0.534 56.887 56.400 -0.079 0.000 0.849 165 E CB 0.316 29.991 29.700 -0.043 0.000 0.810 165 E HN 0.364 nan 8.360 nan 0.000 0.470 166 K N 1.131 121.440 120.400 -0.152 0.000 5.905 166 K HA -0.053 4.267 4.320 -0.000 0.000 0.743 166 K C -2.547 173.917 176.600 -0.226 0.000 1.570 166 K CA 0.420 56.592 56.287 -0.192 0.000 1.628 166 K CB -0.706 31.707 32.500 -0.144 0.000 2.100 166 K HN 0.274 nan 8.250 nan 0.000 0.325 167 P HA -0.015 nan 4.420 nan 0.000 0.264 167 P C 0.494 177.473 177.300 -0.535 0.000 1.193 167 P CA 0.024 62.700 63.100 -0.708 0.000 0.763 167 P CB 1.053 31.771 31.700 -1.637 0.000 0.810 168 T N 1.296 115.747 114.554 -0.172 0.000 2.821 168 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 168 T C 1.115 175.790 174.700 -0.041 0.000 1.046 168 T CA 1.357 63.441 62.100 -0.027 0.000 1.139 168 T CB -0.584 68.363 68.868 0.132 0.000 0.871 168 T HN 0.690 nan 8.240 nan 0.000 0.454 169 W N 3.068 124.320 121.300 -0.079 0.000 3.391 169 W HA 0.481 5.141 4.660 -0.000 0.000 0.275 169 W C -0.725 175.677 176.519 -0.196 0.000 1.318 169 W CA -0.959 56.295 57.345 -0.151 0.000 1.665 169 W CB -0.958 28.393 29.460 -0.182 0.000 1.078 169 W HN 0.055 nan 8.180 nan 0.000 0.732 170 L N -0.711 120.292 121.223 -0.367 0.000 2.705 170 L HA 0.428 4.768 4.340 -0.000 0.000 0.260 170 L C -0.753 175.989 176.870 -0.213 0.000 0.921 170 L CA -2.212 52.466 54.840 -0.270 0.000 0.948 170 L CB 0.645 42.547 42.059 -0.263 0.000 1.427 170 L HN 0.162 nan 8.230 nan 0.000 0.432 171 E N 1.762 121.893 120.200 -0.115 0.000 2.249 171 E HA 0.682 5.032 4.350 -0.000 0.000 0.280 171 E C -0.771 175.793 176.600 -0.060 0.000 1.016 171 E CA -1.033 55.316 56.400 -0.085 0.000 0.830 171 E CB 2.692 32.364 29.700 -0.047 0.000 1.081 171 E HN 0.674 nan 8.360 nan 0.000 0.395 172 V N 2.192 122.069 119.914 -0.062 0.000 2.569 172 V HA 0.267 4.387 4.120 -0.000 0.000 0.301 172 V C -1.581 174.516 176.094 0.005 0.000 1.044 172 V CA -0.852 61.434 62.300 -0.024 0.000 0.874 172 V CB 1.863 33.636 31.823 -0.083 0.000 1.002 172 V HN 0.852 nan 8.190 nan 0.000 0.424 173 D N 5.660 126.086 120.400 0.044 0.000 2.500 173 D HA 0.477 5.117 4.640 -0.000 0.000 0.219 173 D C 1.148 177.484 176.300 0.059 0.000 1.137 173 D CA 0.350 54.371 54.000 0.035 0.000 0.946 173 D CB 1.363 42.179 40.800 0.027 0.000 1.022 173 D HN 0.798 nan 8.370 nan 0.000 0.518 174 A N 2.940 125.791 122.820 0.051 0.000 2.194 174 A HA -0.064 4.256 4.320 -0.000 0.000 0.220 174 A C 1.957 179.559 177.584 0.030 0.000 1.162 174 A CA 1.705 53.781 52.037 0.064 0.000 0.674 174 A CB -0.483 18.537 19.000 0.032 0.000 0.789 174 A HN 0.584 nan 8.150 nan 0.000 0.470 175 G N 0.135 108.944 108.800 0.014 0.000 2.454 175 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.214 175 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.214 175 G C 1.451 176.343 174.900 -0.014 0.000 1.217 175 G CA 1.042 46.141 45.100 -0.002 0.000 0.799 175 G HN 0.589 nan 8.290 nan 0.000 0.538 176 K N 0.156 120.550 120.400 -0.010 0.000 2.525 176 K HA 0.201 4.521 4.320 -0.000 0.000 0.192 176 K C 1.039 177.602 176.600 -0.062 0.000 1.029 176 K CA 0.012 56.283 56.287 -0.027 0.000 1.029 176 K CB -0.754 31.738 32.500 -0.013 0.000 0.814 176 K HN 0.248 nan 8.250 nan 0.000 0.503 177 M N 1.102 120.663 119.600 -0.064 0.000 2.350 177 M HA -0.248 4.232 4.480 -0.000 0.000 0.190 177 M C -0.977 175.187 176.300 -0.226 0.000 0.710 177 M CA 1.101 56.282 55.300 -0.199 0.000 0.495 177 M CB -1.047 31.356 32.600 -0.327 0.000 1.136 177 M HN 0.407 nan 8.290 nan 0.000 0.901 178 E N -0.722 119.516 120.200 0.064 0.000 2.347 178 E HA 0.700 5.050 4.350 -0.000 0.000 0.285 178 E C -0.507 176.215 176.600 0.203 0.000 0.925 178 E CA -0.091 56.384 56.400 0.126 0.000 0.779 178 E CB 1.907 31.629 29.700 0.037 0.000 1.233 178 E HN 0.377 nan 8.360 nan 0.000 0.414 179 G N 1.329 110.268 108.800 0.232 0.000 2.725 179 G HA2 0.648 4.608 3.960 -0.000 0.000 0.288 179 G HA3 0.648 4.608 3.960 -0.000 0.000 0.288 179 G C -1.136 173.836 174.900 0.120 0.000 1.399 179 G CA -0.421 44.759 45.100 0.134 0.000 0.859 179 G HN 0.324 nan 8.290 nan 0.000 0.479 180 T N 0.135 114.742 114.554 0.088 0.000 2.893 180 T HA 0.382 4.732 4.350 -0.000 0.000 0.291 180 T C -1.185 173.612 174.700 0.162 0.000 1.028 180 T CA -0.301 61.871 62.100 0.121 0.000 0.995 180 T CB 1.810 70.726 68.868 0.080 0.000 1.051 180 T HN 0.365 nan 8.240 nan 0.000 0.470 181 F N 3.565 123.554 119.950 0.066 0.000 2.619 181 F HA 0.314 4.841 4.527 0.000 0.000 0.350 181 F C 1.479 177.342 175.800 0.105 0.000 1.259 181 F CA -0.911 57.148 58.000 0.099 0.000 1.204 181 F CB -0.146 38.934 39.000 0.134 0.000 1.556 181 F HN 0.566 nan 8.300 nan 0.000 0.650 182 K N 3.270 123.577 120.400 -0.155 0.000 2.015 182 K HA -0.166 4.154 4.320 -0.000 0.000 0.216 182 K C 0.116 176.576 176.600 -0.233 0.000 1.052 182 K CA 1.829 58.029 56.287 -0.145 0.000 0.937 182 K CB 0.273 32.709 32.500 -0.106 0.000 0.719 182 K HN 0.624 nan 8.250 nan 0.000 0.446 183 R N -0.996 119.247 120.500 -0.427 0.000 2.733 183 R HA 0.270 4.610 4.340 -0.000 0.000 0.272 183 R C -1.263 174.702 176.300 -0.558 0.000 1.029 183 R CA -1.173 54.701 56.100 -0.377 0.000 0.888 183 R CB 0.570 30.789 30.300 -0.136 0.000 1.251 183 R HN -0.189 nan 8.270 nan 0.000 0.464 184 K N 1.161 121.414 120.400 -0.246 0.000 2.469 184 K HA 0.144 4.464 4.320 -0.000 0.000 0.274 184 K C -2.268 174.150 176.600 -0.303 0.000 0.983 184 K CA -1.256 54.959 56.287 -0.119 0.000 0.974 184 K CB -0.001 32.486 32.500 -0.022 0.000 0.913 184 K HN 0.324 nan 8.250 nan 0.000 0.493 185 P HA 0.146 nan 4.420 nan 0.000 0.278 185 P C 0.435 177.508 177.300 -0.378 0.000 1.238 185 P CA -0.326 62.303 63.100 -0.785 0.000 0.794 185 P CB 0.782 31.630 31.700 -1.421 0.000 0.955 186 E N 1.628 121.677 120.200 -0.252 0.000 2.046 186 E HA -0.131 4.219 4.350 -0.000 0.000 0.190 186 E C 1.124 177.644 176.600 -0.134 0.000 0.982 186 E CA 1.125 57.439 56.400 -0.143 0.000 0.800 186 E CB 0.091 29.745 29.700 -0.077 0.000 0.756 186 E HN 0.444 nan 8.360 nan 0.000 0.449 187 R N -1.533 118.884 120.500 -0.140 0.000 1.409 187 R HA -0.110 4.230 4.340 -0.000 0.000 0.151 187 R C 1.019 177.289 176.300 -0.050 0.000 0.784 187 R CA 1.348 57.392 56.100 -0.095 0.000 2.169 187 R CB -1.574 28.685 30.300 -0.069 0.000 0.939 187 R HN 0.101 nan 8.270 nan 0.000 0.594 188 S N 0.821 116.501 115.700 -0.034 0.000 2.894 188 S HA 0.050 4.520 4.470 -0.000 0.000 0.231 188 S C 0.241 174.852 174.600 0.018 0.000 0.971 188 S CA 0.905 59.102 58.200 -0.005 0.000 1.005 188 S CB -0.063 63.134 63.200 -0.004 0.000 0.799 188 S HN 0.631 nan 8.310 nan 0.000 0.527 189 D N -1.566 118.843 120.400 0.015 0.000 2.337 189 D HA 0.156 4.796 4.640 -0.000 0.000 0.349 189 D C 0.954 177.305 176.300 0.084 0.000 1.123 189 D CA -0.461 53.589 54.000 0.084 0.000 0.887 189 D CB -0.490 40.397 40.800 0.145 0.000 1.396 189 D HN 0.373 nan 8.370 nan 0.000 0.510 190 L N 0.533 121.745 121.223 -0.018 0.000 2.255 190 L HA 0.141 4.481 4.340 -0.000 0.000 0.196 190 L C 0.905 177.807 176.870 0.053 0.000 1.202 190 L CA 0.802 55.631 54.840 -0.019 0.000 0.819 190 L CB -0.493 41.497 42.059 -0.114 0.000 1.006 190 L HN 0.015 nan 8.230 nan 0.000 0.480 191 S N 0.062 115.778 115.700 0.027 0.000 4.328 191 S HA -0.224 4.246 4.470 -0.000 0.000 0.521 191 S C 0.691 175.335 174.600 0.074 0.000 1.034 191 S CA 1.488 59.715 58.200 0.045 0.000 3.271 191 S CB -1.027 62.191 63.200 0.031 0.000 2.248 191 S HN 0.982 nan 8.310 nan 0.000 0.302 192 A N 0.166 123.025 122.820 0.064 0.000 4.747 192 A HA 0.029 4.349 4.320 -0.000 0.000 0.218 192 A C -1.000 176.615 177.584 0.053 0.000 2.452 192 A CA 0.483 52.562 52.037 0.070 0.000 0.739 192 A CB -1.410 17.649 19.000 0.099 0.000 0.781 192 A HN 0.762 nan 8.150 nan 0.000 0.294 193 D N 1.177 121.606 120.400 0.047 0.000 3.133 193 D HA 0.568 5.208 4.640 -0.000 0.000 0.288 193 D C -0.481 175.837 176.300 0.031 0.000 1.346 193 D CA 0.296 54.315 54.000 0.031 0.000 0.934 193 D CB 0.178 40.985 40.800 0.011 0.000 1.042 193 D HN 0.528 nan 8.370 nan 0.000 0.506 194 I N 0.800 121.397 120.570 0.045 0.000 2.411 194 I HA 0.264 4.434 4.170 -0.000 0.000 0.284 194 I C -0.393 175.759 176.117 0.058 0.000 1.012 194 I CA -0.975 60.349 61.300 0.041 0.000 1.119 194 I CB 1.368 39.400 38.000 0.052 0.000 1.261 194 I HN -0.089 nan 8.210 nan 0.000 0.448 195 N N 5.723 124.453 118.700 0.051 0.000 3.324 195 N HA -0.003 4.737 4.740 -0.000 0.000 0.302 195 N C 1.454 176.976 175.510 0.021 0.000 1.360 195 N CA -0.304 52.833 53.050 0.146 0.000 1.190 195 N CB 0.204 38.768 38.487 0.128 0.000 1.462 195 N HN 0.523 nan 8.380 nan 0.000 0.532 196 E N 0.857 121.092 120.200 0.058 0.000 2.253 196 E HA -0.376 3.974 4.350 -0.000 0.000 0.202 196 E C 1.073 177.679 176.600 0.010 0.000 1.014 196 E CA 1.666 58.073 56.400 0.012 0.000 0.823 196 E CB -0.639 29.068 29.700 0.012 0.000 0.736 196 E HN 0.835 nan 8.360 nan 0.000 0.478 197 H N 0.511 119.582 119.070 0.002 0.000 2.319 197 H HA -0.042 4.514 4.556 -0.000 0.000 0.299 197 H C 2.501 177.842 175.328 0.022 0.000 1.092 197 H CA 1.575 57.632 56.048 0.014 0.000 1.302 197 H CB -0.683 29.085 29.762 0.011 0.000 1.373 197 H HN 0.089 nan 8.280 nan 0.000 0.497 198 L N 0.723 121.475 121.223 -0.784 0.000 2.013 198 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 198 L C 2.820 179.574 176.870 -0.193 0.000 1.073 198 L CA 1.989 56.546 54.840 -0.472 0.000 0.753 198 L CB -0.505 41.267 42.059 -0.478 0.000 0.890 198 L HN 0.587 nan 8.230 nan 0.000 0.432 199 I N -2.883 117.590 120.570 -0.163 0.000 2.676 199 I HA -0.160 4.010 4.170 -0.000 0.000 0.259 199 I C 2.316 178.330 176.117 -0.170 0.000 1.194 199 I CA 1.000 62.211 61.300 -0.149 0.000 1.473 199 I CB -0.017 37.923 38.000 -0.100 0.000 1.096 199 I HN 0.007 nan 8.210 nan 0.000 0.443 200 V N 1.755 121.657 119.914 -0.019 0.000 2.407 200 V HA -0.170 3.950 4.120 -0.000 0.000 0.245 200 V C 2.465 178.652 176.094 0.156 0.000 1.041 200 V CA 1.880 64.280 62.300 0.167 0.000 1.040 200 V CB -0.283 31.652 31.823 0.187 0.000 0.671 200 V HN 0.462 nan 8.190 nan 0.000 0.455 201 E N -0.202 120.054 120.200 0.092 0.000 2.070 201 E HA -0.302 4.047 4.350 -0.000 0.000 0.197 201 E C 2.169 178.836 176.600 0.111 0.000 1.004 201 E CA 1.826 58.286 56.400 0.100 0.000 0.805 201 E CB -0.264 29.477 29.700 0.068 0.000 0.744 201 E HN 0.539 nan 8.360 nan 0.000 0.451 202 L N -0.098 121.187 121.223 0.103 0.000 2.129 202 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 202 L C 1.867 178.916 176.870 0.298 0.000 1.087 202 L CA 1.457 56.415 54.840 0.197 0.000 0.757 202 L CB -0.092 42.093 42.059 0.210 0.000 0.896 202 L HN 0.242 nan 8.230 nan 0.000 0.434 203 Y N -1.937 118.244 120.300 -0.198 0.000 2.436 203 Y HA -0.033 4.517 4.550 -0.000 0.000 0.288 203 Y C 2.404 178.207 175.900 -0.162 0.000 1.112 203 Y CA 0.241 58.106 58.100 -0.392 0.000 1.220 203 Y CB 0.151 37.831 38.460 -1.300 0.000 1.073 203 Y HN 0.194 nan 8.280 nan 0.000 0.552 204 S N 0.431 116.234 115.700 0.171 0.000 2.786 204 S HA 0.019 4.489 4.470 -0.000 0.000 0.223 204 S C 0.451 175.109 174.600 0.096 0.000 0.956 204 S CA -0.105 58.197 58.200 0.170 0.000 0.961 204 S CB -0.237 63.089 63.200 0.210 0.000 0.784 204 S HN 0.224 nan 8.310 nan 0.000 0.519 205 K N 0.000 120.442 120.400 0.070 0.000 2.780 205 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 205 K CA 0.000 56.313 56.287 0.044 0.000 0.838 205 K CB 0.000 32.534 32.500 0.056 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543