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 1z83_1_B DATA FIRST_RESID 0 DATA SEQUENCE SMEEKLKKTN IIFVVGGPGS GKGTQCEKIV QKYGYTHLST GDLLRSEVSS DATA SEQUENCE GSARGKKLSE IMEKGQLVPL ETVLDMLRDA MVAKVNTSKG FLIDGYPREV DATA SEQUENCE QQGEEFERRI GQPTLLLYVD AGPETMTQRL LKRGETSGRV DDNEETIKKR DATA SEQUENCE LETYYKATEP VIAFYEKRGI VRKVNAEGSV DSVFSQVCTH LDALL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.595 174.600 -0.009 0.000 1.055 0 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 0 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 1 M N 1.785 121.377 119.600 -0.013 0.000 2.117 1 M HA 0.075 4.554 4.480 -0.000 0.000 0.262 1 M C 1.875 178.159 176.300 -0.027 0.000 1.065 1 M CA 2.450 57.739 55.300 -0.018 0.000 1.114 1 M CB -1.181 31.404 32.600 -0.023 0.000 1.361 1 M HN 0.925 nan 8.290 nan 0.000 0.408 2 E N -0.223 119.960 120.200 -0.030 0.000 2.085 2 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 2 E C 1.800 178.384 176.600 -0.026 0.000 0.994 2 E CA 1.848 58.227 56.400 -0.036 0.000 0.801 2 E CB -0.187 29.495 29.700 -0.030 0.000 0.743 2 E HN 0.719 nan 8.360 nan 0.000 0.453 3 E N 0.274 120.464 120.200 -0.015 0.000 2.047 3 E HA -0.157 4.192 4.350 -0.000 0.000 0.191 3 E C 2.205 178.803 176.600 -0.003 0.000 0.987 3 E CA 0.985 57.380 56.400 -0.007 0.000 0.799 3 E CB 0.055 29.753 29.700 -0.004 0.000 0.752 3 E HN 0.185 nan 8.360 nan 0.000 0.449 4 K N 0.601 121.001 120.400 -0.001 0.000 2.044 4 K HA -0.162 4.158 4.320 -0.000 0.000 0.210 4 K C 2.188 178.799 176.600 0.018 0.000 1.049 4 K CA 1.138 57.431 56.287 0.011 0.000 0.927 4 K CB -0.204 32.304 32.500 0.014 0.000 0.713 4 K HN 0.121 nan 8.250 nan 0.000 0.443 5 L N 0.880 122.099 121.223 -0.006 0.000 2.201 5 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 5 L C 2.044 178.906 176.870 -0.014 0.000 1.105 5 L CA 1.179 56.004 54.840 -0.026 0.000 0.775 5 L CB -0.214 41.787 42.059 -0.096 0.000 0.913 5 L HN 0.112 nan 8.230 nan 0.000 0.440 6 K N -0.748 119.646 120.400 -0.011 0.000 2.439 6 K HA -0.076 4.243 4.320 -0.000 0.000 0.197 6 K C 2.016 178.628 176.600 0.019 0.000 1.041 6 K CA 0.456 56.745 56.287 0.003 0.000 0.970 6 K CB 0.195 32.694 32.500 -0.001 0.000 0.773 6 K HN 0.011 nan 8.250 nan 0.000 0.479 7 K N -0.382 120.032 120.400 0.025 0.000 2.348 7 K HA 0.062 4.382 4.320 -0.000 0.000 0.194 7 K C 0.783 177.407 176.600 0.039 0.000 1.052 7 K CA 0.231 56.535 56.287 0.027 0.000 1.004 7 K CB 1.030 33.541 32.500 0.019 0.000 0.873 7 K HN 0.149 nan 8.250 nan 0.000 0.523 8 T N 1.823 116.416 114.554 0.065 0.000 2.907 8 T HA 0.178 4.528 4.350 -0.000 0.000 0.298 8 T C -0.125 174.636 174.700 0.101 0.000 1.017 8 T CA -0.485 61.668 62.100 0.090 0.000 1.118 8 T CB 0.149 69.137 68.868 0.200 0.000 0.948 8 T HN 0.129 nan 8.240 nan 0.000 0.531 9 N N 3.819 122.558 118.700 0.064 0.000 2.440 9 N HA 0.204 4.943 4.740 -0.000 0.000 0.265 9 N C -0.593 175.023 175.510 0.176 0.000 1.239 9 N CA 0.299 53.405 53.050 0.094 0.000 0.909 9 N CB 0.008 38.558 38.487 0.104 0.000 1.066 9 N HN 0.518 nan 8.380 nan 0.000 0.474 10 I N 3.637 124.291 120.570 0.140 0.000 2.389 10 I HA 0.359 4.529 4.170 -0.000 0.000 0.288 10 I C -0.134 176.000 176.117 0.028 0.000 0.999 10 I CA -0.497 60.893 61.300 0.149 0.000 1.129 10 I CB 1.209 39.272 38.000 0.106 0.000 1.288 10 I HN 0.228 nan 8.210 nan 0.000 0.444 11 I N 6.184 126.836 120.570 0.137 0.000 2.355 11 I HA 0.313 4.483 4.170 -0.000 0.000 0.288 11 I C -0.663 175.557 176.117 0.172 0.000 0.999 11 I CA -0.594 60.751 61.300 0.074 0.000 1.163 11 I CB 0.963 39.028 38.000 0.107 0.000 1.316 11 I HN 0.293 nan 8.210 nan 0.000 0.454 12 F N 6.082 125.990 119.950 -0.071 0.000 2.438 12 F HA 0.254 4.781 4.527 -0.000 0.000 0.356 12 F C 0.374 176.155 175.800 -0.031 0.000 1.099 12 F CA -0.755 57.184 58.000 -0.103 0.000 1.185 12 F CB 1.000 39.858 39.000 -0.237 0.000 1.115 12 F HN 0.018 nan 8.300 nan 0.000 0.526 13 V N 5.431 125.455 119.914 0.183 0.000 2.334 13 V HA 0.447 4.567 4.120 -0.000 0.000 0.281 13 V C -0.260 175.901 176.094 0.111 0.000 1.016 13 V CA -0.684 61.699 62.300 0.138 0.000 0.832 13 V CB 1.430 33.334 31.823 0.134 0.000 0.999 13 V HN 0.450 nan 8.190 nan 0.000 0.439 14 V N 3.660 123.657 119.914 0.138 0.000 2.555 14 V HA 1.037 5.157 4.120 -0.000 0.000 0.302 14 V C 0.479 176.715 176.094 0.237 0.000 1.038 14 V CA -0.072 62.320 62.300 0.153 0.000 0.887 14 V CB 1.584 33.482 31.823 0.125 0.000 0.991 14 V HN 1.069 nan 8.190 nan 0.000 0.434 15 G N 1.908 110.819 108.800 0.186 0.000 2.355 15 G HA2 0.558 4.518 3.960 -0.000 0.000 0.296 15 G HA3 0.558 4.518 3.960 -0.000 0.000 0.296 15 G C -0.348 174.302 174.900 -0.416 0.000 1.507 15 G CA -0.069 45.061 45.100 0.049 0.000 0.823 15 G HN 1.011 nan 8.290 nan 0.000 0.569 16 G N -0.296 107.973 108.800 -0.886 0.000 2.683 16 G HA2 0.583 4.543 3.960 -0.000 0.000 0.260 16 G HA3 0.583 4.543 3.960 -0.000 0.000 0.260 16 G C -2.234 172.358 174.900 -0.514 0.000 1.238 16 G CA -0.916 43.432 45.100 -1.253 0.000 0.934 16 G HN 0.521 nan 8.290 nan 0.000 0.534 17 P HA 0.187 nan 4.420 nan 0.000 0.270 17 P C 0.688 177.908 177.300 -0.133 0.000 1.242 17 P CA 1.102 64.094 63.100 -0.180 0.000 0.768 17 P CB 0.771 32.398 31.700 -0.121 0.000 0.820 18 G N 3.413 112.157 108.800 -0.094 0.000 2.157 18 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.248 18 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.248 18 G C 1.078 175.938 174.900 -0.066 0.000 0.979 18 G CA 0.423 45.485 45.100 -0.063 0.000 0.650 18 G HN 0.570 nan 8.290 nan 0.000 0.529 19 S N -0.460 115.183 115.700 -0.095 0.000 2.474 19 S HA 0.351 4.821 4.470 -0.000 0.000 0.235 19 S C 2.159 176.733 174.600 -0.044 0.000 0.997 19 S CA 1.561 59.713 58.200 -0.080 0.000 0.949 19 S CB 0.013 63.146 63.200 -0.112 0.000 0.766 19 S HN 2.408 nan 8.310 nan 0.000 0.517 20 G N 1.024 109.803 108.800 -0.034 0.000 2.141 20 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.164 20 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.164 20 G C 0.574 175.467 174.900 -0.011 0.000 1.009 20 G CA 0.160 45.248 45.100 -0.020 0.000 0.677 20 G HN 0.464 nan 8.290 nan 0.000 0.508 21 K N 0.065 120.463 120.400 -0.003 0.000 2.009 21 K HA -0.054 4.266 4.320 -0.000 0.000 0.210 21 K C 2.789 179.384 176.600 -0.009 0.000 1.049 21 K CA 1.597 57.894 56.287 0.016 0.000 0.929 21 K CB -0.385 32.142 32.500 0.045 0.000 0.714 21 K HN 0.409 nan 8.250 nan 0.000 0.440 22 G N 0.705 109.512 108.800 0.011 0.000 2.440 22 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 22 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 22 G C 1.514 176.357 174.900 -0.095 0.000 1.154 22 G CA 1.476 46.569 45.100 -0.011 0.000 0.767 22 G HN 0.242 nan 8.290 nan 0.000 0.552 23 T N 0.730 115.247 114.554 -0.061 0.000 2.708 23 T HA -0.102 4.248 4.350 -0.000 0.000 0.266 23 T C 2.516 177.143 174.700 -0.122 0.000 1.037 23 T CA 1.393 63.445 62.100 -0.080 0.000 1.146 23 T CB -0.143 68.693 68.868 -0.054 0.000 0.865 23 T HN 0.155 nan 8.240 nan 0.000 0.435 24 Q N 0.299 120.048 119.800 -0.085 0.000 2.079 24 Q HA -0.015 4.325 4.340 -0.000 0.000 0.200 24 Q C 2.762 178.702 176.000 -0.101 0.000 0.974 24 Q CA 0.855 56.622 55.803 -0.060 0.000 0.840 24 Q CB -1.075 27.691 28.738 0.047 0.000 0.898 24 Q HN 0.528 nan 8.270 nan 0.000 0.430 25 C N 1.465 120.664 119.300 -0.169 0.000 2.413 25 C HA -0.116 4.344 4.460 -0.000 0.000 0.276 25 C C 2.454 177.285 174.990 -0.265 0.000 1.248 25 C CA 0.689 59.534 59.018 -0.287 0.000 1.742 25 C CB -0.577 26.720 27.740 -0.740 0.000 2.017 25 C HN 0.495 nan 8.230 nan 0.000 0.481 26 E N 0.950 120.996 120.200 -0.256 0.000 2.150 26 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 26 E C 2.083 178.586 176.600 -0.163 0.000 0.985 26 E CA 0.963 57.271 56.400 -0.154 0.000 0.814 26 E CB -0.397 29.236 29.700 -0.113 0.000 0.752 26 E HN 0.664 nan 8.360 nan 0.000 0.466 27 K N 0.380 120.606 120.400 -0.291 0.000 2.097 27 K HA -0.004 4.315 4.320 -0.000 0.000 0.205 27 K C 2.310 178.755 176.600 -0.259 0.000 1.050 27 K CA 0.697 56.663 56.287 -0.535 0.000 0.938 27 K CB -0.105 31.660 32.500 -1.224 0.000 0.718 27 K HN 0.111 nan 8.250 nan 0.000 0.442 28 I N 0.691 121.275 120.570 0.023 0.000 2.226 28 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 28 I C 2.222 178.489 176.117 0.250 0.000 1.100 28 I CA 0.952 62.448 61.300 0.326 0.000 1.374 28 I CB -0.281 37.832 38.000 0.188 0.000 1.057 28 I HN -0.099 nan 8.210 nan 0.000 0.413 29 V N 0.477 120.463 119.914 0.121 0.000 2.295 29 V HA -0.324 3.796 4.120 -0.000 0.000 0.246 29 V C 2.439 178.596 176.094 0.105 0.000 1.049 29 V CA 1.926 64.308 62.300 0.136 0.000 1.024 29 V CB -0.775 31.106 31.823 0.096 0.000 0.648 29 V HN 0.469 nan 8.190 nan 0.000 0.447 30 Q N -0.296 119.528 119.800 0.040 0.000 2.096 30 Q HA -0.267 4.073 4.340 -0.000 0.000 0.204 30 Q C 2.344 178.351 176.000 0.010 0.000 0.982 30 Q CA 2.093 57.900 55.803 0.007 0.000 0.850 30 Q CB -0.204 28.506 28.738 -0.048 0.000 0.901 30 Q HN 0.602 nan 8.270 nan 0.000 0.422 31 K N -0.561 119.856 120.400 0.028 0.000 2.098 31 K HA -0.086 4.234 4.320 -0.000 0.000 0.203 31 K C 1.035 177.492 176.600 -0.238 0.000 1.051 31 K CA 0.996 57.213 56.287 -0.116 0.000 0.957 31 K CB 0.205 32.626 32.500 -0.131 0.000 0.738 31 K HN 0.171 nan 8.250 nan 0.000 0.447 32 Y N -1.026 119.325 120.300 0.086 0.000 2.442 32 Y HA 0.276 4.826 4.550 -0.000 0.000 0.250 32 Y C 1.080 177.094 175.900 0.190 0.000 1.113 32 Y CA 0.180 58.333 58.100 0.088 0.000 1.273 32 Y CB 1.424 39.857 38.460 -0.044 0.000 1.138 32 Y HN 0.286 nan 8.280 nan 0.000 0.522 33 G N -0.212 108.761 108.800 0.288 0.000 2.160 33 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.251 33 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.251 33 G C -0.205 174.854 174.900 0.266 0.000 1.008 33 G CA -0.168 45.064 45.100 0.219 0.000 0.724 33 G HN 0.221 nan 8.290 nan 0.000 0.514 34 Y N 0.481 120.827 120.300 0.077 0.000 2.260 34 Y HA 0.529 5.079 4.550 -0.000 0.000 0.339 34 Y C 1.496 177.399 175.900 0.005 0.000 1.317 34 Y CA 0.117 58.228 58.100 0.018 0.000 1.514 34 Y CB 0.634 39.122 38.460 0.047 0.000 1.382 34 Y HN 0.066 nan 8.280 nan 0.000 0.581 35 T N 1.658 116.237 114.554 0.042 0.000 2.749 35 T HA 0.146 4.496 4.350 -0.000 0.000 0.287 35 T C -0.792 174.055 174.700 0.244 0.000 0.970 35 T CA -0.554 61.569 62.100 0.039 0.000 0.980 35 T CB -0.101 68.629 68.868 -0.229 0.000 0.924 35 T HN 0.505 nan 8.240 nan 0.000 0.456 36 H N 4.420 123.576 119.070 0.143 0.000 2.488 36 H HA 0.510 5.066 4.556 -0.000 0.000 0.322 36 H C -1.173 174.248 175.328 0.156 0.000 1.078 36 H CA -0.865 55.278 56.048 0.158 0.000 1.260 36 H CB 0.599 30.430 29.762 0.114 0.000 1.425 36 H HN 0.424 nan 8.280 nan 0.000 0.471 37 L N 4.689 125.874 121.223 -0.065 0.000 2.343 37 L HA 0.175 4.515 4.340 -0.000 0.000 0.278 37 L C -0.079 176.650 176.870 -0.236 0.000 0.996 37 L CA -0.575 54.177 54.840 -0.146 0.000 0.831 37 L CB 1.877 43.963 42.059 0.046 0.000 1.232 37 L HN 0.480 nan 8.230 nan 0.000 0.413 38 S N 0.562 116.065 115.700 -0.328 0.000 2.422 38 S HA 0.218 4.687 4.470 -0.000 0.000 0.308 38 S C 1.248 175.816 174.600 -0.052 0.000 1.097 38 S CA -0.358 57.755 58.200 -0.146 0.000 1.099 38 S CB 1.099 64.219 63.200 -0.133 0.000 0.976 38 S HN 0.755 nan 8.310 nan 0.000 0.471 39 T N 3.074 117.630 114.554 0.003 0.000 2.833 39 T HA -0.042 4.308 4.350 -0.000 0.000 0.269 39 T C 2.023 176.734 174.700 0.018 0.000 1.054 39 T CA 1.320 63.435 62.100 0.024 0.000 1.135 39 T CB -0.973 67.948 68.868 0.088 0.000 0.869 39 T HN 0.698 nan 8.240 nan 0.000 0.466 40 G N 1.859 110.669 108.800 0.018 0.000 2.446 40 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 40 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 40 G C 1.353 176.256 174.900 0.006 0.000 1.168 40 G CA 1.007 46.115 45.100 0.014 0.000 0.771 40 G HN 0.443 nan 8.290 nan 0.000 0.551 41 D N 0.629 121.027 120.400 -0.003 0.000 2.104 41 D HA -0.096 4.543 4.640 -0.000 0.000 0.194 41 D C 2.693 178.988 176.300 -0.009 0.000 0.994 41 D CA 0.590 54.586 54.000 -0.008 0.000 0.830 41 D CB -0.404 40.382 40.800 -0.024 0.000 0.959 41 D HN 0.298 nan 8.370 nan 0.000 0.452 42 L N 0.336 121.551 121.223 -0.015 0.000 1.990 42 L HA -0.209 4.131 4.340 -0.000 0.000 0.213 42 L C 2.680 179.550 176.870 -0.001 0.000 1.072 42 L CA 0.960 55.795 54.840 -0.010 0.000 0.755 42 L CB -0.492 41.560 42.059 -0.013 0.000 0.889 42 L HN 0.052 nan 8.230 nan 0.000 0.432 43 L N -0.917 120.308 121.223 0.004 0.000 2.056 43 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 43 L C 2.832 179.705 176.870 0.005 0.000 1.078 43 L CA 1.206 56.050 54.840 0.007 0.000 0.749 43 L CB -0.487 41.579 42.059 0.012 0.000 0.901 43 L HN 0.187 nan 8.230 nan 0.000 0.433 44 R N -0.585 119.917 120.500 0.005 0.000 2.120 44 R HA -0.110 4.230 4.340 -0.000 0.000 0.234 44 R C 2.496 178.798 176.300 0.004 0.000 1.123 44 R CA 1.392 57.495 56.100 0.005 0.000 0.975 44 R CB -0.352 29.951 30.300 0.006 0.000 0.866 44 R HN 0.271 nan 8.270 nan 0.000 0.446 45 S N 0.877 116.578 115.700 0.002 0.000 2.370 45 S HA -0.197 4.272 4.470 -0.000 0.000 0.226 45 S C 1.791 176.392 174.600 0.002 0.000 1.033 45 S CA 1.580 59.781 58.200 0.002 0.000 1.011 45 S CB -0.158 63.042 63.200 0.000 0.000 0.852 45 S HN 0.316 nan 8.310 nan 0.000 0.457 46 E N 1.300 121.501 120.200 0.002 0.000 2.077 46 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 46 E C 1.869 178.471 176.600 0.002 0.000 0.989 46 E CA 1.102 57.504 56.400 0.002 0.000 0.800 46 E CB -0.419 29.282 29.700 0.002 0.000 0.746 46 E HN 0.257 nan 8.360 nan 0.000 0.452 47 V N 0.959 120.875 119.914 0.003 0.000 2.332 47 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 47 V C 2.466 178.562 176.094 0.003 0.000 1.055 47 V CA 2.045 64.347 62.300 0.003 0.000 1.038 47 V CB -0.952 30.873 31.823 0.004 0.000 0.651 47 V HN 0.497 nan 8.190 nan 0.000 0.450 48 S N 0.839 116.540 115.700 0.003 0.000 2.474 48 S HA -0.157 4.313 4.470 -0.000 0.000 0.235 48 S C 2.062 176.663 174.600 0.002 0.000 0.997 48 S CA 1.281 59.483 58.200 0.003 0.000 0.949 48 S CB -0.606 62.596 63.200 0.003 0.000 0.766 48 S HN 0.749 nan 8.310 nan 0.000 0.517 49 S N 1.115 116.817 115.700 0.002 0.000 2.469 49 S HA 0.194 4.664 4.470 -0.000 0.000 0.238 49 S C 1.816 176.417 174.600 0.002 0.000 0.998 49 S CA 0.999 59.200 58.200 0.002 0.000 0.957 49 S CB -1.288 61.913 63.200 0.001 0.000 0.764 49 S HN 1.662 nan 8.310 nan 0.000 0.514 50 G N 1.038 109.839 108.800 0.002 0.000 2.143 50 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.249 50 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.249 50 G C 0.183 175.084 174.900 0.001 0.000 0.981 50 G CA 0.396 45.498 45.100 0.002 0.000 0.665 50 G HN 1.484 nan 8.290 nan 0.000 0.528 51 S N -0.425 115.275 115.700 0.001 0.000 2.593 51 S HA 0.698 5.168 4.470 -0.000 0.000 0.269 51 S C 1.771 176.372 174.600 0.001 0.000 1.334 51 S CA 0.490 58.691 58.200 0.001 0.000 1.015 51 S CB 1.780 64.980 63.200 0.001 0.000 0.912 51 S HN 1.671 nan 8.310 nan 0.000 0.541 52 A N 1.851 124.672 122.820 0.001 0.000 1.933 52 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 52 A C 2.266 179.851 177.584 0.002 0.000 1.175 52 A CA 1.575 53.613 52.037 0.001 0.000 0.628 52 A CB -0.870 18.130 19.000 0.001 0.000 0.814 52 A HN 0.977 nan 8.150 nan 0.000 0.444 53 R N -0.393 120.108 120.500 0.002 0.000 2.096 53 R HA -0.148 4.192 4.340 -0.000 0.000 0.240 53 R C 2.234 178.535 176.300 0.003 0.000 1.139 53 R CA 1.970 58.071 56.100 0.002 0.000 0.952 53 R CB -0.876 29.425 30.300 0.002 0.000 0.854 53 R HN 0.418 nan 8.270 nan 0.000 0.436 54 G N 0.372 109.173 108.800 0.002 0.000 2.440 54 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 54 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 54 G C 1.624 176.526 174.900 0.003 0.000 1.154 54 G CA 0.837 45.939 45.100 0.003 0.000 0.767 54 G HN 0.258 nan 8.290 nan 0.000 0.552 55 K N 0.178 120.579 120.400 0.002 0.000 2.032 55 K HA -0.103 4.216 4.320 -0.000 0.000 0.209 55 K C 3.021 179.622 176.600 0.002 0.000 1.048 55 K CA 1.714 58.003 56.287 0.002 0.000 0.927 55 K CB -0.596 31.905 32.500 0.002 0.000 0.712 55 K HN 0.438 nan 8.250 nan 0.000 0.441 56 K N 0.566 120.967 120.400 0.002 0.000 2.057 56 K HA 0.084 4.404 4.320 -0.000 0.000 0.207 56 K C 2.368 178.970 176.600 0.003 0.000 1.049 56 K CA 1.447 57.735 56.287 0.002 0.000 0.931 56 K CB -0.816 31.685 32.500 0.002 0.000 0.714 56 K HN 0.362 nan 8.250 nan 0.000 0.440 57 L N 0.837 122.062 121.223 0.004 0.000 2.042 57 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 57 L C 2.758 179.631 176.870 0.004 0.000 1.076 57 L CA 1.549 56.392 54.840 0.005 0.000 0.749 57 L CB -0.629 41.433 42.059 0.006 0.000 0.893 57 L HN 0.297 nan 8.230 nan 0.000 0.432 58 S N -0.366 115.336 115.700 0.004 0.000 2.368 58 S HA -0.204 4.265 4.470 -0.000 0.000 0.225 58 S C 1.838 176.440 174.600 0.003 0.000 1.030 58 S CA 1.398 59.600 58.200 0.004 0.000 0.999 58 S CB -0.108 63.094 63.200 0.003 0.000 0.844 58 S HN 0.430 nan 8.310 nan 0.000 0.459 59 E N 0.131 120.333 120.200 0.003 0.000 2.153 59 E HA -0.102 4.248 4.350 -0.000 0.000 0.194 59 E C 1.884 178.486 176.600 0.003 0.000 0.988 59 E CA 1.255 57.657 56.400 0.003 0.000 0.811 59 E CB -0.163 29.538 29.700 0.002 0.000 0.746 59 E HN 0.584 nan 8.360 nan 0.000 0.466 60 I N 0.197 120.768 120.570 0.002 0.000 2.406 60 I HA -0.184 3.985 4.170 -0.000 0.000 0.249 60 I C 2.349 178.467 176.117 0.002 0.000 1.122 60 I CA 0.717 62.018 61.300 0.002 0.000 1.431 60 I CB -0.071 37.930 38.000 0.001 0.000 1.087 60 I HN 0.104 nan 8.210 nan 0.000 0.424 61 M N 0.062 119.663 119.600 0.003 0.000 2.319 61 M HA -0.149 4.331 4.480 -0.000 0.000 0.265 61 M C 1.883 178.185 176.300 0.003 0.000 1.068 61 M CA 1.563 56.865 55.300 0.003 0.000 1.118 61 M CB -0.235 32.367 32.600 0.004 0.000 1.395 61 M HN 0.173 nan 8.290 nan 0.000 0.435 62 E N 0.263 120.465 120.200 0.003 0.000 2.274 62 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 62 E C 1.248 177.851 176.600 0.005 0.000 0.996 62 E CA 0.740 57.143 56.400 0.004 0.000 0.840 62 E CB 0.107 29.809 29.700 0.004 0.000 0.772 62 E HN 0.461 nan 8.360 nan 0.000 0.491 63 K N -0.444 119.959 120.400 0.004 0.000 2.404 63 K HA 0.110 4.430 4.320 -0.000 0.000 0.194 63 K C 0.853 177.457 176.600 0.006 0.000 1.023 63 K CA 0.404 56.694 56.287 0.005 0.000 1.094 63 K CB 0.811 33.313 32.500 0.004 0.000 0.841 63 K HN 0.149 nan 8.250 nan 0.000 0.523 64 G N 1.770 110.573 108.800 0.006 0.000 2.179 64 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.257 64 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.257 64 G C -0.231 174.672 174.900 0.005 0.000 1.010 64 G CA 0.245 45.349 45.100 0.006 0.000 0.736 64 G HN 0.357 nan 8.290 nan 0.000 0.513 65 Q N -1.242 118.558 119.800 0.001 0.000 2.240 65 Q HA 0.722 5.062 4.340 -0.000 0.000 0.260 65 Q C 0.576 176.571 176.000 -0.008 0.000 1.018 65 Q CA -0.991 54.809 55.803 -0.004 0.000 0.898 65 Q CB 1.328 30.064 28.738 -0.004 0.000 1.301 65 Q HN 0.320 nan 8.270 nan 0.000 0.469 66 L N 1.706 122.920 121.223 -0.016 0.000 2.331 66 L HA 0.284 4.624 4.340 -0.000 0.000 0.278 66 L C 0.197 177.059 176.870 -0.013 0.000 1.106 66 L CA -0.763 54.063 54.840 -0.022 0.000 0.824 66 L CB 0.568 42.601 42.059 -0.043 0.000 1.142 66 L HN 0.419 nan 8.230 nan 0.000 0.443 67 V N 1.555 121.466 119.914 -0.004 0.000 3.003 67 V HA 0.385 4.505 4.120 -0.000 0.000 0.305 67 V C -2.109 173.988 176.094 0.006 0.000 1.078 67 V CA -1.694 60.608 62.300 0.004 0.000 1.083 67 V CB -0.039 31.791 31.823 0.012 0.000 1.039 67 V HN 0.592 nan 8.190 nan 0.000 0.481 68 P HA 0.101 nan 4.420 nan 0.000 0.266 68 P C 0.823 178.140 177.300 0.029 0.000 1.195 68 P CA 0.020 63.126 63.100 0.011 0.000 0.768 68 P CB 0.535 32.241 31.700 0.010 0.000 0.838 69 L N 1.929 123.171 121.223 0.032 0.000 2.012 69 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 69 L C 2.038 178.961 176.870 0.087 0.000 1.073 69 L CA 1.901 56.783 54.840 0.071 0.000 0.748 69 L CB -0.227 41.865 42.059 0.055 0.000 0.891 69 L HN 0.296 nan 8.230 nan 0.000 0.431 70 E N -0.610 119.621 120.200 0.051 0.000 2.152 70 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 70 E C 1.981 178.599 176.600 0.029 0.000 0.983 70 E CA 1.599 58.021 56.400 0.037 0.000 0.818 70 E CB -0.123 29.590 29.700 0.021 0.000 0.758 70 E HN 0.485 nan 8.360 nan 0.000 0.467 71 T N -0.436 114.136 114.554 0.029 0.000 2.701 71 T HA -0.131 4.218 4.350 -0.000 0.000 0.263 71 T C 1.880 176.597 174.700 0.028 0.000 1.040 71 T CA 1.329 63.442 62.100 0.022 0.000 1.147 71 T CB -0.508 68.371 68.868 0.019 0.000 0.865 71 T HN 0.080 nan 8.240 nan 0.000 0.426 72 V N 1.193 121.140 119.914 0.056 0.000 2.358 72 V HA -0.033 4.087 4.120 -0.000 0.000 0.246 72 V C 2.269 178.386 176.094 0.038 0.000 1.047 72 V CA 1.303 63.647 62.300 0.073 0.000 1.035 72 V CB -0.381 31.526 31.823 0.140 0.000 0.658 72 V HN 0.354 nan 8.190 nan 0.000 0.452 73 L N 0.296 121.553 121.223 0.056 0.000 2.141 73 L HA -0.083 4.257 4.340 -0.000 0.000 0.209 73 L C 2.082 178.911 176.870 -0.068 0.000 1.094 73 L CA 2.139 56.953 54.840 -0.044 0.000 0.763 73 L CB -0.953 41.127 42.059 0.035 0.000 0.908 73 L HN 0.340 nan 8.230 nan 0.000 0.437 74 D N -0.679 119.702 120.400 -0.032 0.000 2.092 74 D HA -0.239 4.401 4.640 -0.000 0.000 0.193 74 D C 2.249 178.520 176.300 -0.049 0.000 0.994 74 D CA 1.834 55.810 54.000 -0.039 0.000 0.828 74 D CB -0.139 40.649 40.800 -0.020 0.000 0.963 74 D HN 0.348 nan 8.370 nan 0.000 0.450 75 M N -0.363 119.215 119.600 -0.037 0.000 2.086 75 M HA -0.152 4.328 4.480 -0.000 0.000 0.261 75 M C 2.165 178.431 176.300 -0.057 0.000 1.067 75 M CA 0.841 56.120 55.300 -0.035 0.000 1.116 75 M CB -0.181 32.408 32.600 -0.019 0.000 1.348 75 M HN 0.042 nan 8.290 nan 0.000 0.407 76 L N 0.316 121.488 121.223 -0.085 0.000 1.994 76 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 76 L C 2.504 179.291 176.870 -0.139 0.000 1.071 76 L CA 1.924 56.692 54.840 -0.119 0.000 0.745 76 L CB -0.663 41.270 42.059 -0.211 0.000 0.892 76 L HN 0.176 nan 8.230 nan 0.000 0.431 77 R N -0.744 119.658 120.500 -0.163 0.000 2.081 77 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 77 R C 1.922 178.139 176.300 -0.138 0.000 1.131 77 R CA 1.695 57.680 56.100 -0.192 0.000 0.960 77 R CB -0.275 29.907 30.300 -0.196 0.000 0.856 77 R HN 0.422 nan 8.270 nan 0.000 0.436 78 D N 0.280 120.624 120.400 -0.093 0.000 2.104 78 D HA -0.171 4.469 4.640 -0.000 0.000 0.194 78 D C 1.691 177.965 176.300 -0.043 0.000 0.994 78 D CA 1.725 55.690 54.000 -0.059 0.000 0.830 78 D CB -0.312 40.464 40.800 -0.040 0.000 0.959 78 D HN 0.385 nan 8.370 nan 0.000 0.452 79 A N 0.248 123.042 122.820 -0.042 0.000 1.972 79 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 79 A C 2.250 179.847 177.584 0.022 0.000 1.169 79 A CA 1.230 53.265 52.037 -0.003 0.000 0.635 79 A CB -0.475 18.526 19.000 0.001 0.000 0.810 79 A HN 0.169 nan 8.150 nan 0.000 0.446 80 M N -0.945 118.599 119.600 -0.093 0.000 2.099 80 M HA -0.114 4.366 4.480 -0.000 0.000 0.262 80 M C 2.111 178.392 176.300 -0.031 0.000 1.067 80 M CA 1.335 56.499 55.300 -0.227 0.000 1.124 80 M CB -0.439 31.829 32.600 -0.553 0.000 1.353 80 M HN 0.239 nan 8.290 nan 0.000 0.410 81 V N 0.588 120.468 119.914 -0.057 0.000 2.343 81 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 81 V C 2.595 178.708 176.094 0.032 0.000 1.051 81 V CA 1.992 64.282 62.300 -0.016 0.000 1.036 81 V CB -1.181 30.618 31.823 -0.040 0.000 0.654 81 V HN 0.533 nan 8.190 nan 0.000 0.451 82 A N -0.895 121.946 122.820 0.036 0.000 2.070 82 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 82 A C 2.136 179.763 177.584 0.072 0.000 1.159 82 A CA 1.461 53.525 52.037 0.045 0.000 0.656 82 A CB -0.175 18.846 19.000 0.035 0.000 0.800 82 A HN 0.457 nan 8.150 nan 0.000 0.453 83 K N -1.246 119.235 120.400 0.136 0.000 2.380 83 K HA 0.191 4.511 4.320 -0.000 0.000 0.198 83 K C 1.500 178.189 176.600 0.149 0.000 1.070 83 K CA 0.522 56.895 56.287 0.142 0.000 1.040 83 K CB -0.044 32.576 32.500 0.200 0.000 0.903 83 K HN 0.254 nan 8.250 nan 0.000 0.549 84 V N 2.363 122.413 119.914 0.227 0.000 2.594 84 V HA -0.218 3.902 4.120 -0.000 0.000 0.253 84 V C 1.309 177.447 176.094 0.073 0.000 1.069 84 V CA 1.726 64.158 62.300 0.220 0.000 1.082 84 V CB -0.312 31.632 31.823 0.201 0.000 0.680 84 V HN 0.262 nan 8.190 nan 0.000 0.469 85 N N 0.537 119.264 118.700 0.044 0.000 2.309 85 N HA -0.091 4.649 4.740 -0.000 0.000 0.182 85 N C 1.679 177.184 175.510 -0.009 0.000 1.018 85 N CA 1.942 55.001 53.050 0.014 0.000 0.876 85 N CB -0.226 38.268 38.487 0.012 0.000 0.972 85 N HN 0.784 nan 8.380 nan 0.000 0.434 86 T N -4.514 110.026 114.554 -0.023 0.000 2.975 86 T HA 0.185 4.535 4.350 -0.000 0.000 0.257 86 T C 0.811 175.450 174.700 -0.102 0.000 1.003 86 T CA -0.432 61.640 62.100 -0.047 0.000 0.932 86 T CB 0.249 69.098 68.868 -0.032 0.000 1.087 86 T HN -0.044 nan 8.240 nan 0.000 0.512 87 S N 0.974 116.574 115.700 -0.167 0.000 2.565 87 S HA 0.282 4.751 4.470 -0.000 0.000 0.276 87 S C 0.875 175.274 174.600 -0.334 0.000 1.326 87 S CA -0.573 57.423 58.200 -0.340 0.000 1.045 87 S CB 0.853 63.625 63.200 -0.712 0.000 0.918 87 S HN 0.377 nan 8.310 nan 0.000 0.505 88 K N 2.377 122.552 120.400 -0.375 0.000 2.426 88 K HA 0.288 4.608 4.320 -0.000 0.000 0.193 88 K C 0.740 176.901 176.600 -0.730 0.000 1.028 88 K CA 0.381 56.437 56.287 -0.384 0.000 1.047 88 K CB 0.206 32.566 32.500 -0.233 0.000 0.821 88 K HN 0.794 nan 8.250 nan 0.000 0.513 89 G N 0.381 108.626 108.800 -0.925 0.000 2.337 89 G HA2 0.152 4.112 3.960 -0.000 0.000 0.310 89 G HA3 0.152 4.112 3.960 -0.000 0.000 0.310 89 G C -1.797 172.628 174.900 -0.792 0.000 1.534 89 G CA -1.111 43.361 45.100 -1.048 0.000 0.982 89 G HN 0.004 nan 8.290 nan 0.000 0.672 90 F N 0.000 119.902 119.950 -0.081 0.000 2.495 90 F HA 0.680 5.207 4.527 -0.000 0.000 0.327 90 F C 0.542 176.503 175.800 0.268 0.000 1.103 90 F CA -0.807 57.264 58.000 0.119 0.000 0.949 90 F CB 2.175 41.242 39.000 0.113 0.000 1.142 90 F HN 0.265 nan 8.300 nan 0.000 0.457 91 L N 5.312 126.821 121.223 0.477 0.000 2.276 91 L HA 0.415 4.755 4.340 -0.000 0.000 0.286 91 L C -0.758 176.334 176.870 0.370 0.000 1.024 91 L CA -0.538 54.535 54.840 0.389 0.000 0.826 91 L CB 0.724 42.989 42.059 0.344 0.000 1.211 91 L HN 0.412 nan 8.230 nan 0.000 0.422 92 I N 2.678 123.433 120.570 0.309 0.000 2.287 92 I HA 0.156 4.325 4.170 -0.000 0.000 0.290 92 I C -0.023 176.197 176.117 0.171 0.000 1.069 92 I CA -0.110 61.320 61.300 0.218 0.000 1.237 92 I CB 0.765 38.879 38.000 0.190 0.000 1.418 92 I HN 0.527 nan 8.210 nan 0.000 0.481 93 D N 5.350 125.856 120.400 0.176 0.000 2.359 93 D HA 0.423 5.063 4.640 -0.000 0.000 0.230 93 D C 1.125 177.481 176.300 0.093 0.000 1.118 93 D CA 0.184 54.286 54.000 0.170 0.000 0.844 93 D CB 1.239 42.241 40.800 0.338 0.000 1.059 93 D HN 0.829 nan 8.370 nan 0.000 0.493 94 G N 3.320 112.152 108.800 0.053 0.000 2.157 94 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.248 94 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.248 94 G C -0.194 174.708 174.900 0.003 0.000 0.979 94 G CA 0.439 45.553 45.100 0.024 0.000 0.650 94 G HN 0.583 nan 8.290 nan 0.000 0.529 95 Y N 1.463 121.651 120.300 -0.187 0.000 2.421 95 Y HA 0.604 5.154 4.550 -0.000 0.000 0.339 95 Y C -2.500 172.999 175.900 -0.670 0.000 0.996 95 Y CA -2.287 55.629 58.100 -0.307 0.000 1.046 95 Y CB 2.809 41.130 38.460 -0.232 0.000 1.226 95 Y HN 0.064 nan 8.280 nan 0.000 0.445 96 P HA 0.297 nan 4.420 nan 0.000 0.286 96 P C -0.583 176.395 177.300 -0.537 0.000 1.261 96 P CA -0.428 62.097 63.100 -0.958 0.000 0.821 96 P CB 1.640 32.910 31.700 -0.715 0.000 1.013 97 R N 0.780 120.976 120.500 -0.507 0.000 2.362 97 R HA 0.175 4.515 4.340 -0.000 0.000 0.227 97 R C 0.704 176.856 176.300 -0.247 0.000 0.905 97 R CA 0.360 56.294 56.100 -0.277 0.000 1.067 97 R CB 0.301 30.481 30.300 -0.200 0.000 1.078 97 R HN 0.690 nan 8.270 nan 0.000 0.516 98 E N -2.170 117.855 120.200 -0.293 0.000 2.423 98 E HA 0.182 4.532 4.350 -0.000 0.000 0.280 98 E C 0.104 176.534 176.600 -0.284 0.000 1.030 98 E CA -0.685 55.568 56.400 -0.244 0.000 0.812 98 E CB 1.020 30.601 29.700 -0.198 0.000 1.313 98 E HN -0.309 nan 8.360 nan 0.000 0.456 99 V N 0.767 120.490 119.914 -0.318 0.000 2.332 99 V HA -0.333 3.787 4.120 -0.000 0.000 0.248 99 V C 2.933 178.801 176.094 -0.377 0.000 1.055 99 V CA 3.102 65.101 62.300 -0.502 0.000 1.038 99 V CB -1.187 30.256 31.823 -0.635 0.000 0.651 99 V HN 0.839 nan 8.190 nan 0.000 0.450 100 Q N -0.711 118.945 119.800 -0.241 0.000 2.135 100 Q HA -0.338 4.002 4.340 -0.000 0.000 0.204 100 Q C 2.057 178.008 176.000 -0.082 0.000 0.981 100 Q CA 2.311 58.032 55.803 -0.137 0.000 0.856 100 Q CB -0.766 27.912 28.738 -0.099 0.000 0.902 100 Q HN 0.779 nan 8.270 nan 0.000 0.425 101 Q N -0.731 118.981 119.800 -0.148 0.000 2.084 101 Q HA -0.067 4.273 4.340 -0.000 0.000 0.202 101 Q C 2.472 178.499 176.000 0.046 0.000 0.978 101 Q CA 1.133 56.852 55.803 -0.141 0.000 0.844 101 Q CB -0.257 28.117 28.738 -0.606 0.000 0.898 101 Q HN 0.746 nan 8.270 nan 0.000 0.426 102 G N 0.893 109.681 108.800 -0.020 0.000 2.402 102 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.216 102 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.216 102 G C 1.091 176.209 174.900 0.363 0.000 1.162 102 G CA 0.590 45.839 45.100 0.248 0.000 0.777 102 G HN 0.317 nan 8.290 nan 0.000 0.539 103 E N 0.026 120.329 120.200 0.172 0.000 2.072 103 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 103 E C 2.277 179.000 176.600 0.205 0.000 0.985 103 E CA 1.004 57.515 56.400 0.184 0.000 0.801 103 E CB -0.059 29.683 29.700 0.070 0.000 0.750 103 E HN 0.611 nan 8.360 nan 0.000 0.452 104 E N 0.270 120.585 120.200 0.192 0.000 2.152 104 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 104 E C 1.758 178.494 176.600 0.226 0.000 0.983 104 E CA 0.395 56.899 56.400 0.173 0.000 0.818 104 E CB -0.083 29.700 29.700 0.138 0.000 0.758 104 E HN 0.192 nan 8.360 nan 0.000 0.467 105 F N 1.810 121.877 119.950 0.195 0.000 2.095 105 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 105 F C 1.973 177.868 175.800 0.159 0.000 1.104 105 F CA 1.846 59.953 58.000 0.179 0.000 1.232 105 F CB 0.060 39.254 39.000 0.323 0.000 0.987 105 F HN 0.020 nan 8.300 nan 0.000 0.475 106 E N -0.141 120.357 120.200 0.497 0.000 2.110 106 E HA -0.272 4.078 4.350 -0.000 0.000 0.193 106 E C 2.293 178.974 176.600 0.135 0.000 0.988 106 E CA 1.212 57.811 56.400 0.333 0.000 0.804 106 E CB -0.290 29.625 29.700 0.358 0.000 0.745 106 E HN 0.422 nan 8.360 nan 0.000 0.458 107 R N 0.909 121.476 120.500 0.113 0.000 2.090 107 R HA -0.053 4.287 4.340 -0.000 0.000 0.228 107 R C 1.861 178.157 176.300 -0.006 0.000 1.110 107 R CA 1.053 57.185 56.100 0.054 0.000 0.973 107 R CB 0.197 30.534 30.300 0.061 0.000 0.869 107 R HN 0.031 nan 8.270 nan 0.000 0.440 108 R N -0.771 119.699 120.500 -0.050 0.000 2.312 108 R HA 0.216 4.556 4.340 -0.000 0.000 0.205 108 R C 1.280 177.456 176.300 -0.207 0.000 0.904 108 R CA 0.322 56.356 56.100 -0.109 0.000 1.052 108 R CB 0.547 30.783 30.300 -0.107 0.000 1.014 108 R HN 0.314 nan 8.270 nan 0.000 0.503 109 I N -1.188 119.207 120.570 -0.292 0.000 3.694 109 I HA 0.317 4.486 4.170 -0.000 0.000 0.259 109 I C 0.686 176.676 176.117 -0.211 0.000 1.070 109 I CA 0.051 61.114 61.300 -0.397 0.000 1.833 109 I CB 0.951 38.399 38.000 -0.920 0.000 1.648 109 I HN 0.109 nan 8.210 nan 0.000 0.431 110 G N 0.940 109.659 108.800 -0.135 0.000 2.356 110 G HA2 0.325 4.284 3.960 -0.000 0.000 0.294 110 G HA3 0.325 4.284 3.960 -0.000 0.000 0.294 110 G C -1.850 173.158 174.900 0.179 0.000 1.423 110 G CA -0.647 44.472 45.100 0.032 0.000 0.806 110 G HN 0.276 nan 8.290 nan 0.000 0.527 111 Q N 0.296 120.171 119.800 0.125 0.000 2.299 111 Q HA 0.608 4.948 4.340 -0.000 0.000 0.246 111 Q C -2.232 173.747 176.000 -0.035 0.000 0.935 111 Q CA -1.511 54.357 55.803 0.107 0.000 0.887 111 Q CB 1.741 30.532 28.738 0.089 0.000 1.223 111 Q HN 0.336 nan 8.270 nan 0.000 0.439 112 P HA 0.034 nan 4.420 nan 0.000 0.271 112 P C -0.275 176.865 177.300 -0.267 0.000 1.218 112 P CA -0.233 62.546 63.100 -0.536 0.000 0.780 112 P CB 1.223 32.142 31.700 -1.302 0.000 0.901 113 T N 0.907 115.348 114.554 -0.189 0.000 2.937 113 T HA 0.103 4.453 4.350 -0.000 0.000 0.260 113 T C 0.620 175.257 174.700 -0.106 0.000 1.051 113 T CA 0.947 62.990 62.100 -0.096 0.000 1.141 113 T CB -0.150 68.702 68.868 -0.027 0.000 0.879 113 T HN 0.224 nan 8.240 nan 0.000 0.459 114 L N 0.009 121.145 121.223 -0.145 0.000 2.465 114 L HA 0.632 4.972 4.340 -0.000 0.000 0.257 114 L C -1.905 174.879 176.870 -0.144 0.000 0.988 114 L CA -0.863 53.908 54.840 -0.116 0.000 0.827 114 L CB 2.373 44.387 42.059 -0.075 0.000 1.397 114 L HN 0.067 nan 8.230 nan 0.000 0.410 115 L N 3.905 125.073 121.223 -0.092 0.000 2.342 115 L HA 0.578 4.918 4.340 -0.000 0.000 0.276 115 L C -1.465 175.416 176.870 0.019 0.000 0.997 115 L CA -0.688 54.140 54.840 -0.021 0.000 0.838 115 L CB 1.407 43.458 42.059 -0.014 0.000 1.224 115 L HN 0.621 nan 8.230 nan 0.000 0.416 116 L N 5.784 127.039 121.223 0.054 0.000 2.260 116 L HA 0.327 4.667 4.340 -0.000 0.000 0.289 116 L C -1.158 175.814 176.870 0.171 0.000 1.057 116 L CA -0.015 54.866 54.840 0.069 0.000 0.811 116 L CB 0.780 42.871 42.059 0.054 0.000 1.184 116 L HN 0.510 nan 8.230 nan 0.000 0.429 117 Y N 5.888 126.200 120.300 0.021 0.000 2.434 117 Y HA 0.447 4.997 4.550 -0.000 0.000 0.341 117 Y C -0.813 175.122 175.900 0.058 0.000 0.965 117 Y CA -1.449 56.684 58.100 0.055 0.000 1.205 117 Y CB 0.905 39.401 38.460 0.060 0.000 1.121 117 Y HN 0.295 nan 8.280 nan 0.000 0.507 118 V N 6.816 126.820 119.914 0.151 0.000 2.339 118 V HA 0.127 4.247 4.120 -0.000 0.000 0.261 118 V C -0.294 175.730 176.094 -0.117 0.000 1.058 118 V CA -0.470 61.825 62.300 -0.008 0.000 0.897 118 V CB 0.567 32.411 31.823 0.034 0.000 1.052 118 V HN 0.653 nan 8.190 nan 0.000 0.480 119 D N 4.612 124.841 120.400 -0.286 0.000 2.454 119 D HA 0.620 5.260 4.640 -0.000 0.000 0.225 119 D C -0.075 176.139 176.300 -0.142 0.000 1.081 119 D CA 0.024 53.808 54.000 -0.359 0.000 0.864 119 D CB 1.397 41.796 40.800 -0.668 0.000 1.040 119 D HN 0.649 nan 8.370 nan 0.000 0.517 120 A N 2.447 125.227 122.820 -0.065 0.000 2.384 120 A HA 0.818 5.138 4.320 -0.000 0.000 0.312 120 A C 0.478 178.082 177.584 0.034 0.000 1.113 120 A CA -0.509 51.513 52.037 -0.024 0.000 0.779 120 A CB 1.385 20.363 19.000 -0.036 0.000 1.307 120 A HN 0.526 nan 8.150 nan 0.000 0.436 121 G N 0.253 109.077 108.800 0.041 0.000 2.539 121 G HA2 0.482 4.442 3.960 -0.000 0.000 0.258 121 G HA3 0.482 4.442 3.960 -0.000 0.000 0.258 121 G C -1.274 173.679 174.900 0.088 0.000 1.202 121 G CA -1.061 44.086 45.100 0.077 0.000 0.851 121 G HN 0.450 nan 8.290 nan 0.000 0.556 122 P HA -0.066 nan 4.420 nan 0.000 0.216 122 P C 1.692 179.035 177.300 0.072 0.000 1.150 122 P CA 2.009 65.194 63.100 0.141 0.000 0.837 122 P CB 0.129 31.941 31.700 0.188 0.000 0.786 123 E N 0.273 120.504 120.200 0.052 0.000 2.110 123 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 123 E C 2.064 178.677 176.600 0.021 0.000 0.988 123 E CA 2.024 58.444 56.400 0.032 0.000 0.804 123 E CB -2.070 27.645 29.700 0.024 0.000 0.745 123 E HN 0.271 nan 8.360 nan 0.000 0.458 124 T N 0.402 114.967 114.554 0.019 0.000 2.746 124 T HA -0.084 4.266 4.350 -0.000 0.000 0.267 124 T C 2.216 176.916 174.700 -0.000 0.000 1.039 124 T CA 1.589 63.693 62.100 0.007 0.000 1.142 124 T CB -0.270 68.600 68.868 0.004 0.000 0.866 124 T HN 0.423 nan 8.240 nan 0.000 0.444 125 M N 0.776 120.375 119.600 -0.001 0.000 2.086 125 M HA -0.100 4.380 4.480 -0.000 0.000 0.261 125 M C 2.644 178.937 176.300 -0.010 0.000 1.067 125 M CA 1.477 56.765 55.300 -0.020 0.000 1.116 125 M CB -0.941 31.636 32.600 -0.039 0.000 1.348 125 M HN 0.193 nan 8.290 nan 0.000 0.407 126 T N -0.292 114.265 114.554 0.006 0.000 2.746 126 T HA -0.213 4.137 4.350 -0.000 0.000 0.267 126 T C 1.870 176.573 174.700 0.005 0.000 1.039 126 T CA 1.876 63.981 62.100 0.009 0.000 1.142 126 T CB -0.405 68.476 68.868 0.022 0.000 0.866 126 T HN 0.433 nan 8.240 nan 0.000 0.444 127 Q N 0.889 120.692 119.800 0.005 0.000 2.084 127 Q HA -0.076 4.263 4.340 -0.000 0.000 0.202 127 Q C 2.466 178.465 176.000 -0.001 0.000 0.978 127 Q CA 1.398 57.203 55.803 0.003 0.000 0.844 127 Q CB -0.336 28.404 28.738 0.004 0.000 0.898 127 Q HN 0.662 nan 8.270 nan 0.000 0.426 128 R N -0.486 120.011 120.500 -0.005 0.000 2.075 128 R HA 0.061 4.401 4.340 -0.000 0.000 0.232 128 R C 2.586 178.881 176.300 -0.008 0.000 1.126 128 R CA 1.687 57.782 56.100 -0.008 0.000 0.963 128 R CB -0.329 29.964 30.300 -0.013 0.000 0.858 128 R HN 0.394 nan 8.270 nan 0.000 0.435 129 L N 0.325 121.543 121.223 -0.009 0.000 2.131 129 L HA -0.101 4.239 4.340 -0.000 0.000 0.206 129 L C 2.251 179.119 176.870 -0.004 0.000 1.087 129 L CA 0.794 55.629 54.840 -0.008 0.000 0.767 129 L CB -0.291 41.762 42.059 -0.011 0.000 0.917 129 L HN 0.180 nan 8.230 nan 0.000 0.441 130 L N -0.344 120.878 121.223 -0.001 0.000 2.046 130 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 130 L C 2.980 179.850 176.870 -0.000 0.000 1.077 130 L CA 1.258 56.098 54.840 0.001 0.000 0.747 130 L CB -0.584 41.476 42.059 0.003 0.000 0.896 130 L HN 0.127 nan 8.230 nan 0.000 0.432 131 K N 0.368 120.767 120.400 -0.001 0.000 2.057 131 K HA -0.202 4.118 4.320 -0.000 0.000 0.207 131 K C 2.216 178.815 176.600 -0.002 0.000 1.049 131 K CA 1.668 57.955 56.287 -0.001 0.000 0.931 131 K CB -0.352 32.146 32.500 -0.002 0.000 0.714 131 K HN 0.362 nan 8.250 nan 0.000 0.440 132 R N -0.657 119.841 120.500 -0.003 0.000 2.096 132 R HA -0.046 4.293 4.340 -0.000 0.000 0.235 132 R C 2.492 178.791 176.300 -0.001 0.000 1.127 132 R CA 1.817 57.916 56.100 -0.002 0.000 0.968 132 R CB -0.969 29.329 30.300 -0.003 0.000 0.861 132 R HN 0.485 nan 8.270 nan 0.000 0.440 133 G N 0.550 109.350 108.800 -0.001 0.000 2.450 133 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.220 133 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.220 133 G C 1.015 175.915 174.900 0.001 0.000 1.130 133 G CA 0.917 46.017 45.100 0.000 0.000 0.760 133 G HN 0.470 nan 8.290 nan 0.000 0.557 134 E N -0.809 119.391 120.200 0.001 0.000 2.097 134 E HA -0.144 4.205 4.350 -0.000 0.000 0.196 134 E C 2.412 179.012 176.600 0.001 0.000 1.000 134 E CA 1.591 57.991 56.400 0.001 0.000 0.804 134 E CB -0.114 29.586 29.700 0.000 0.000 0.740 134 E HN 0.418 nan 8.360 nan 0.000 0.454 135 T N -0.381 114.173 114.554 0.000 0.000 3.038 135 T HA 0.019 4.369 4.350 -0.000 0.000 0.244 135 T C 0.993 175.693 174.700 0.001 0.000 1.016 135 T CA 0.382 62.482 62.100 0.000 0.000 1.098 135 T CB 0.122 68.990 68.868 -0.000 0.000 0.954 135 T HN 0.242 nan 8.240 nan 0.000 0.469 136 S N -0.322 115.379 115.700 0.001 0.000 2.617 136 S HA 0.475 4.945 4.470 -0.000 0.000 0.255 136 S C 1.320 175.921 174.600 0.002 0.000 1.318 136 S CA 0.143 58.344 58.200 0.002 0.000 0.978 136 S CB 0.758 63.959 63.200 0.002 0.000 0.961 136 S HN 0.346 nan 8.310 nan 0.000 0.582 137 G N -0.738 108.064 108.800 0.003 0.000 3.324 137 G HA2 0.200 4.160 3.960 -0.000 0.000 0.251 137 G HA3 0.200 4.160 3.960 -0.000 0.000 0.251 137 G C 0.343 175.245 174.900 0.003 0.000 1.072 137 G CA -0.600 44.502 45.100 0.003 0.000 0.787 137 G HN 0.613 nan 8.290 nan 0.000 0.537 138 R N 0.218 120.720 120.500 0.003 0.000 2.537 138 R HA 0.223 4.562 4.340 -0.000 0.000 0.280 138 R C 0.924 177.226 176.300 0.003 0.000 1.058 138 R CA -0.278 55.824 56.100 0.004 0.000 1.057 138 R CB 1.468 31.770 30.300 0.004 0.000 0.973 138 R HN 0.017 nan 8.270 nan 0.000 0.438 139 V N 2.460 122.375 119.914 0.003 0.000 3.461 139 V HA -0.103 4.017 4.120 -0.000 0.000 0.267 139 V C 0.846 176.942 176.094 0.003 0.000 1.186 139 V CA 1.429 63.731 62.300 0.003 0.000 1.154 139 V CB -0.350 31.475 31.823 0.003 0.000 0.802 139 V HN 0.819 nan 8.190 nan 0.000 0.474 140 D N -2.210 118.191 120.400 0.002 0.000 2.440 140 D HA 0.016 4.656 4.640 -0.000 0.000 0.216 140 D C 0.682 176.983 176.300 0.001 0.000 1.150 140 D CA 0.002 54.003 54.000 0.002 0.000 0.832 140 D CB 0.045 40.846 40.800 0.001 0.000 0.992 140 D HN 0.212 nan 8.370 nan 0.000 0.502 141 D N 0.874 121.275 120.400 0.001 0.000 2.328 141 D HA -0.010 4.630 4.640 -0.000 0.000 0.221 141 D C 0.384 176.685 176.300 0.002 0.000 1.072 141 D CA -0.062 53.938 54.000 0.000 0.000 0.850 141 D CB -0.030 40.770 40.800 -0.000 0.000 0.922 141 D HN 0.391 nan 8.370 nan 0.000 0.516 142 N N 1.603 120.305 118.700 0.003 0.000 2.508 142 N HA -0.076 4.664 4.740 -0.000 0.000 0.264 142 N C 1.202 176.716 175.510 0.006 0.000 1.216 142 N CA -0.007 53.046 53.050 0.004 0.000 0.943 142 N CB 1.473 39.963 38.487 0.005 0.000 1.113 142 N HN 0.003 nan 8.380 nan 0.000 0.447 143 E N 2.035 122.239 120.200 0.007 0.000 2.130 143 E HA -0.278 4.071 4.350 -0.000 0.000 0.196 143 E C 0.595 177.202 176.600 0.012 0.000 0.998 143 E CA 1.716 58.122 56.400 0.010 0.000 0.806 143 E CB -0.407 29.299 29.700 0.010 0.000 0.738 143 E HN 0.741 nan 8.360 nan 0.000 0.459 144 E N 0.603 120.809 120.200 0.011 0.000 2.152 144 E HA -0.045 4.304 4.350 -0.000 0.000 0.192 144 E C 2.063 178.672 176.600 0.014 0.000 0.983 144 E CA 1.681 58.088 56.400 0.013 0.000 0.818 144 E CB -0.288 29.419 29.700 0.011 0.000 0.758 144 E HN 0.277 nan 8.360 nan 0.000 0.467 145 T N 0.653 115.214 114.554 0.011 0.000 2.942 145 T HA 0.049 4.399 4.350 -0.000 0.000 0.265 145 T C 1.866 176.572 174.700 0.011 0.000 1.062 145 T CA 0.432 62.538 62.100 0.010 0.000 1.139 145 T CB -0.136 68.737 68.868 0.007 0.000 0.883 145 T HN 0.068 nan 8.240 nan 0.000 0.468 146 I N 1.109 121.685 120.570 0.010 0.000 2.151 146 I HA -0.256 3.913 4.170 -0.000 0.000 0.243 146 I C 2.569 178.699 176.117 0.021 0.000 1.080 146 I CA 1.478 62.783 61.300 0.010 0.000 1.339 146 I CB -0.307 37.698 38.000 0.009 0.000 1.039 146 I HN 0.198 nan 8.210 nan 0.000 0.409 147 K N 0.823 121.240 120.400 0.028 0.000 2.063 147 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 147 K C 2.134 178.764 176.600 0.049 0.000 1.048 147 K CA 1.508 57.821 56.287 0.043 0.000 0.928 147 K CB -0.145 32.378 32.500 0.037 0.000 0.713 147 K HN 0.329 nan 8.250 nan 0.000 0.442 148 K N 0.478 120.899 120.400 0.035 0.000 2.097 148 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 148 K C 2.167 178.788 176.600 0.034 0.000 1.050 148 K CA 1.119 57.426 56.287 0.034 0.000 0.938 148 K CB -0.062 32.451 32.500 0.022 0.000 0.718 148 K HN 0.078 nan 8.250 nan 0.000 0.442 149 R N 0.775 121.289 120.500 0.023 0.000 2.096 149 R HA -0.063 4.276 4.340 -0.000 0.000 0.235 149 R C 2.279 178.590 176.300 0.019 0.000 1.127 149 R CA 1.008 57.116 56.100 0.014 0.000 0.968 149 R CB -0.318 29.979 30.300 -0.005 0.000 0.861 149 R HN 0.135 nan 8.270 nan 0.000 0.440 150 L N -0.012 121.229 121.223 0.030 0.000 2.027 150 L HA -0.211 4.128 4.340 -0.000 0.000 0.206 150 L C 2.807 179.757 176.870 0.133 0.000 1.074 150 L CA 1.635 56.503 54.840 0.046 0.000 0.745 150 L CB -0.514 41.625 42.059 0.134 0.000 0.898 150 L HN 0.219 nan 8.230 nan 0.000 0.433 151 E N -0.309 119.982 120.200 0.152 0.000 2.058 151 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 151 E C 2.076 178.741 176.600 0.108 0.000 0.997 151 E CA 1.995 58.492 56.400 0.161 0.000 0.801 151 E CB -0.640 29.119 29.700 0.098 0.000 0.746 151 E HN 0.589 nan 8.360 nan 0.000 0.450 152 T N -0.357 114.232 114.554 0.060 0.000 2.746 152 T HA -0.141 4.208 4.350 -0.000 0.000 0.267 152 T C 1.535 176.235 174.700 0.000 0.000 1.039 152 T CA 1.525 63.639 62.100 0.023 0.000 1.142 152 T CB -0.628 68.248 68.868 0.014 0.000 0.866 152 T HN 0.561 nan 8.240 nan 0.000 0.444 153 Y N 0.900 121.127 120.300 -0.123 0.000 2.145 153 Y HA -0.202 4.348 4.550 -0.000 0.000 0.286 153 Y C 2.031 177.824 175.900 -0.178 0.000 1.145 153 Y CA 1.107 59.082 58.100 -0.208 0.000 1.148 153 Y CB -0.553 37.699 38.460 -0.347 0.000 0.981 153 Y HN 0.201 nan 8.280 nan 0.000 0.507 154 Y N 0.593 120.859 120.300 -0.057 0.000 2.293 154 Y HA -0.128 4.422 4.550 -0.000 0.000 0.291 154 Y C 2.616 178.422 175.900 -0.156 0.000 1.137 154 Y CA 1.623 59.640 58.100 -0.138 0.000 1.202 154 Y CB -0.543 37.931 38.460 0.024 0.000 0.990 154 Y HN 0.108 nan 8.280 nan 0.000 0.537 155 K N -0.311 120.107 120.400 0.029 0.000 2.044 155 K HA -0.042 4.278 4.320 -0.000 0.000 0.204 155 K C 2.090 178.642 176.600 -0.080 0.000 1.049 155 K CA 1.152 57.431 56.287 -0.014 0.000 0.945 155 K CB -0.104 32.397 32.500 0.002 0.000 0.724 155 K HN 0.247 nan 8.250 nan 0.000 0.440 156 A N -0.384 122.364 122.820 -0.120 0.000 1.963 156 A HA 0.050 4.370 4.320 -0.000 0.000 0.207 156 A C 1.942 179.406 177.584 -0.200 0.000 1.243 156 A CA 0.919 52.873 52.037 -0.138 0.000 0.728 156 A CB -0.141 18.791 19.000 -0.113 0.000 0.895 156 A HN 0.281 nan 8.150 nan 0.000 0.467 157 T N -0.753 113.625 114.554 -0.293 0.000 2.939 157 T HA 0.009 4.359 4.350 -0.000 0.000 0.254 157 T C 1.759 176.209 174.700 -0.417 0.000 1.041 157 T CA 1.177 63.070 62.100 -0.345 0.000 1.142 157 T CB -0.024 68.660 68.868 -0.306 0.000 0.874 157 T HN 0.553 nan 8.240 nan 0.000 0.452 158 E N 1.056 120.915 120.200 -0.569 0.000 2.153 158 E HA -0.079 4.271 4.350 -0.000 0.000 0.194 158 E C -0.885 175.601 176.600 -0.189 0.000 0.988 158 E CA 0.731 56.898 56.400 -0.389 0.000 0.811 158 E CB -0.419 29.124 29.700 -0.263 0.000 0.746 158 E HN 0.345 nan 8.360 nan 0.000 0.466 159 P HA -0.158 nan 4.420 nan 0.000 0.219 159 P C 1.219 178.482 177.300 -0.061 0.000 1.146 159 P CA 0.786 63.832 63.100 -0.090 0.000 0.808 159 P CB 0.100 31.742 31.700 -0.097 0.000 0.779 160 V N -0.170 119.693 119.914 -0.085 0.000 2.392 160 V HA -0.245 3.875 4.120 -0.000 0.000 0.249 160 V C 2.292 178.480 176.094 0.157 0.000 1.059 160 V CA 1.506 63.818 62.300 0.020 0.000 1.051 160 V CB -0.985 30.844 31.823 0.009 0.000 0.658 160 V HN 0.069 nan 8.190 nan 0.000 0.455 161 I N 0.623 121.193 120.570 -0.001 0.000 2.142 161 I HA -0.237 3.933 4.170 -0.000 0.000 0.240 161 I C 2.751 178.877 176.117 0.015 0.000 1.078 161 I CA 2.120 63.383 61.300 -0.062 0.000 1.343 161 I CB -1.759 36.034 38.000 -0.346 0.000 1.046 161 I HN 0.327 nan 8.210 nan 0.000 0.405 162 A N 0.588 123.410 122.820 0.002 0.000 1.908 162 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 162 A C 2.331 179.931 177.584 0.026 0.000 1.181 162 A CA 1.507 53.553 52.037 0.014 0.000 0.627 162 A CB -1.156 17.849 19.000 0.009 0.000 0.818 162 A HN 0.397 nan 8.150 nan 0.000 0.445 163 F N -0.630 119.245 119.950 -0.125 0.000 2.091 163 F HA -0.240 4.287 4.527 -0.000 0.000 0.299 163 F C 2.031 177.656 175.800 -0.293 0.000 1.103 163 F CA 2.036 59.894 58.000 -0.236 0.000 1.228 163 F CB -0.343 38.453 39.000 -0.341 0.000 0.984 163 F HN 0.305 nan 8.300 nan 0.000 0.477 164 Y N -0.009 120.332 120.300 0.068 0.000 2.475 164 Y HA -0.033 4.517 4.550 -0.000 0.000 0.289 164 Y C 2.267 178.126 175.900 -0.068 0.000 1.121 164 Y CA 1.049 59.135 58.100 -0.024 0.000 1.257 164 Y CB -0.758 37.769 38.460 0.112 0.000 1.026 164 Y HN 0.152 nan 8.280 nan 0.000 0.555 165 E N 1.332 121.567 120.200 0.058 0.000 2.160 165 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 165 E C 1.577 178.161 176.600 -0.027 0.000 0.991 165 E CA 1.524 57.935 56.400 0.019 0.000 0.810 165 E CB -0.150 29.558 29.700 0.013 0.000 0.742 165 E HN 0.328 nan 8.360 nan 0.000 0.466 166 K N -0.166 120.180 120.400 -0.090 0.000 2.360 166 K HA -0.085 4.235 4.320 -0.000 0.000 0.201 166 K C 1.768 178.310 176.600 -0.097 0.000 1.046 166 K CA 1.126 57.344 56.287 -0.114 0.000 0.945 166 K CB -0.066 32.319 32.500 -0.192 0.000 0.750 166 K HN 0.136 nan 8.250 nan 0.000 0.464 167 R N -0.450 120.006 120.500 -0.075 0.000 2.334 167 R HA 0.077 4.417 4.340 -0.000 0.000 0.216 167 R C 0.992 177.286 176.300 -0.010 0.000 0.905 167 R CA 0.469 56.547 56.100 -0.036 0.000 1.064 167 R CB 0.592 30.891 30.300 -0.001 0.000 1.046 167 R HN 0.304 nan 8.270 nan 0.000 0.508 168 G N 2.221 111.018 108.800 -0.006 0.000 2.162 168 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.260 168 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.260 168 G C 0.747 175.645 174.900 -0.002 0.000 0.976 168 G CA 0.613 45.712 45.100 -0.002 0.000 0.655 168 G HN 0.532 nan 8.290 nan 0.000 0.533 169 I N -1.725 118.849 120.570 0.006 0.000 3.793 169 I HA 0.477 4.647 4.170 -0.000 0.000 0.315 169 I C 0.694 176.795 176.117 -0.026 0.000 1.275 169 I CA -0.481 60.809 61.300 -0.016 0.000 1.214 169 I CB 0.253 38.234 38.000 -0.031 0.000 1.018 169 I HN -0.049 nan 8.210 nan 0.000 0.439 170 V N 3.663 123.579 119.914 0.002 0.000 2.614 170 V HA 0.347 4.467 4.120 -0.000 0.000 0.291 170 V C 0.106 176.169 176.094 -0.053 0.000 1.049 170 V CA -0.171 62.133 62.300 0.006 0.000 1.038 170 V CB 0.739 32.593 31.823 0.052 0.000 0.980 170 V HN 0.345 nan 8.190 nan 0.000 0.481 171 R N 3.799 124.232 120.500 -0.113 0.000 2.483 171 R HA 0.416 4.756 4.340 -0.000 0.000 0.303 171 R C -0.635 175.560 176.300 -0.175 0.000 0.987 171 R CA -0.775 55.106 56.100 -0.364 0.000 0.881 171 R CB 1.855 31.644 30.300 -0.851 0.000 1.177 171 R HN 0.693 nan 8.270 nan 0.000 0.451 172 K N 2.068 122.451 120.400 -0.029 0.000 2.172 172 K HA 0.433 4.753 4.320 -0.000 0.000 0.276 172 K C -0.209 176.455 176.600 0.106 0.000 1.013 172 K CA -0.617 55.706 56.287 0.061 0.000 0.913 172 K CB 1.253 33.792 32.500 0.066 0.000 1.055 172 K HN 0.424 nan 8.250 nan 0.000 0.461 173 V N 1.337 121.265 119.914 0.025 0.000 2.680 173 V HA 0.413 4.533 4.120 -0.000 0.000 0.309 173 V C -0.643 175.417 176.094 -0.056 0.000 1.052 173 V CA -1.149 61.172 62.300 0.035 0.000 0.908 173 V CB 1.612 33.479 31.823 0.073 0.000 1.001 173 V HN 0.838 nan 8.190 nan 0.000 0.431 174 N N 3.548 122.227 118.700 -0.035 0.000 2.406 174 N HA 0.331 5.071 4.740 -0.000 0.000 0.265 174 N C 0.773 176.263 175.510 -0.033 0.000 1.203 174 N CA 0.505 53.527 53.050 -0.047 0.000 0.945 174 N CB 1.540 40.012 38.487 -0.026 0.000 1.165 174 N HN 1.027 nan 8.380 nan 0.000 0.485 175 A N 3.706 126.498 122.820 -0.047 0.000 2.251 175 A HA 0.076 4.396 4.320 -0.000 0.000 0.209 175 A C 0.515 178.089 177.584 -0.017 0.000 1.187 175 A CA 0.200 52.220 52.037 -0.028 0.000 0.823 175 A CB -0.080 18.895 19.000 -0.043 0.000 0.846 175 A HN 0.717 nan 8.150 nan 0.000 0.486 176 E N -0.353 119.838 120.200 -0.016 0.000 2.277 176 E HA 0.500 4.850 4.350 -0.000 0.000 0.274 176 E C 0.474 177.072 176.600 -0.003 0.000 1.022 176 E CA 0.153 56.548 56.400 -0.008 0.000 0.853 176 E CB 1.075 30.771 29.700 -0.007 0.000 1.086 176 E HN 0.512 nan 8.360 nan 0.000 0.397 177 G N 1.434 110.234 108.800 -0.001 0.000 2.483 177 G HA2 -0.180 3.779 3.960 -0.000 0.000 0.521 177 G HA3 -0.180 3.779 3.960 -0.000 0.000 0.521 177 G C -0.237 174.667 174.900 0.006 0.000 1.278 177 G CA -0.456 44.646 45.100 0.003 0.000 0.965 177 G HN 0.710 nan 8.290 nan 0.000 0.504 178 S N -0.875 114.830 115.700 0.009 0.000 2.579 178 S HA 0.417 4.887 4.470 -0.000 0.000 0.275 178 S C 1.672 176.285 174.600 0.021 0.000 1.345 178 S CA 0.282 58.489 58.200 0.012 0.000 1.031 178 S CB 1.580 64.787 63.200 0.013 0.000 0.892 178 S HN 1.698 nan 8.310 nan 0.000 0.529 179 V N 1.558 121.482 119.914 0.015 0.000 2.380 179 V HA -0.183 3.937 4.120 -0.000 0.000 0.251 179 V C 2.090 178.222 176.094 0.063 0.000 1.063 179 V CA 2.359 64.671 62.300 0.020 0.000 1.055 179 V CB -0.990 30.824 31.823 -0.015 0.000 0.657 179 V HN 0.850 nan 8.190 nan 0.000 0.455 180 D N 0.018 120.455 120.400 0.061 0.000 2.149 180 D HA -0.101 4.539 4.640 -0.000 0.000 0.201 180 D C 2.441 178.802 176.300 0.102 0.000 0.972 180 D CA 1.599 55.661 54.000 0.104 0.000 0.835 180 D CB -0.288 40.551 40.800 0.065 0.000 0.966 180 D HN 0.607 nan 8.370 nan 0.000 0.476 181 S N 0.004 115.739 115.700 0.059 0.000 2.368 181 S HA -0.113 4.357 4.470 -0.000 0.000 0.224 181 S C 2.219 176.844 174.600 0.040 0.000 1.029 181 S CA 0.917 59.139 58.200 0.035 0.000 0.988 181 S CB -0.715 62.495 63.200 0.018 0.000 0.838 181 S HN 0.089 nan 8.310 nan 0.000 0.462 182 V N 1.122 121.074 119.914 0.063 0.000 2.295 182 V HA -0.091 4.029 4.120 -0.000 0.000 0.246 182 V C 2.140 178.308 176.094 0.123 0.000 1.049 182 V CA 2.107 64.450 62.300 0.071 0.000 1.024 182 V CB -1.041 30.824 31.823 0.069 0.000 0.648 182 V HN 0.570 nan 8.190 nan 0.000 0.447 183 F N 1.573 121.519 119.950 -0.007 0.000 2.216 183 F HA -0.231 4.296 4.527 -0.000 0.000 0.300 183 F C 2.730 178.531 175.800 0.001 0.000 1.085 183 F CA 1.379 59.380 58.000 0.003 0.000 1.326 183 F CB -0.042 38.960 39.000 0.004 0.000 1.027 183 F HN 0.294 nan 8.300 nan 0.000 0.497 184 S N -0.075 115.587 115.700 -0.063 0.000 2.382 184 S HA -0.278 4.191 4.470 -0.000 0.000 0.228 184 S C 1.755 176.240 174.600 -0.192 0.000 1.027 184 S CA 1.413 59.517 58.200 -0.161 0.000 0.991 184 S CB -0.752 62.408 63.200 -0.067 0.000 0.823 184 S HN 0.614 nan 8.310 nan 0.000 0.469 185 Q N 0.636 120.354 119.800 -0.136 0.000 2.050 185 Q HA -0.022 4.318 4.340 -0.000 0.000 0.202 185 Q C 2.445 178.316 176.000 -0.216 0.000 0.980 185 Q CA 1.653 57.351 55.803 -0.175 0.000 0.840 185 Q CB -0.548 28.140 28.738 -0.083 0.000 0.898 185 Q HN 0.504 nan 8.270 nan 0.000 0.424 186 V N 0.334 120.175 119.914 -0.121 0.000 2.332 186 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 186 V C 2.296 178.270 176.094 -0.201 0.000 1.055 186 V CA 1.578 63.834 62.300 -0.073 0.000 1.038 186 V CB -0.548 31.293 31.823 0.029 0.000 0.651 186 V HN 0.531 nan 8.190 nan 0.000 0.450 187 C N -0.468 118.605 119.300 -0.379 0.000 2.440 187 C HA -0.126 4.334 4.460 -0.000 0.000 0.278 187 C C 2.959 177.850 174.990 -0.165 0.000 1.295 187 C CA 1.476 60.323 59.018 -0.285 0.000 1.738 187 C CB -1.245 26.250 27.740 -0.409 0.000 1.987 187 C HN 0.627 nan 8.230 nan 0.000 0.492 188 T N -0.266 114.156 114.554 -0.220 0.000 2.720 188 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 188 T C 1.624 176.224 174.700 -0.167 0.000 1.037 188 T CA 1.523 63.497 62.100 -0.210 0.000 1.144 188 T CB -0.385 68.306 68.868 -0.295 0.000 0.864 188 T HN 0.599 nan 8.240 nan 0.000 0.444 189 H N 0.719 119.736 119.070 -0.088 0.000 2.357 189 H HA 0.153 4.709 4.556 -0.000 0.000 0.301 189 H C 2.337 177.595 175.328 -0.116 0.000 1.082 189 H CA 0.843 56.841 56.048 -0.082 0.000 1.342 189 H CB -0.486 29.234 29.762 -0.071 0.000 1.389 189 H HN 0.306 nan 8.280 nan 0.000 0.511 190 L N 0.285 121.471 121.223 -0.063 0.000 2.109 190 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 190 L C 2.063 178.846 176.870 -0.146 0.000 1.086 190 L CA 0.886 55.585 54.840 -0.235 0.000 0.760 190 L CB -0.238 41.464 42.059 -0.595 0.000 0.910 190 L HN 0.078 nan 8.230 nan 0.000 0.437 191 D N 0.671 121.045 120.400 -0.045 0.000 2.117 191 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 191 D C 2.242 178.546 176.300 0.007 0.000 0.987 191 D CA 1.519 55.532 54.000 0.022 0.000 0.829 191 D CB -0.056 40.758 40.800 0.025 0.000 0.961 191 D HN 0.278 nan 8.370 nan 0.000 0.460 192 A N 0.271 123.091 122.820 -0.000 0.000 1.972 192 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 192 A C 2.519 180.108 177.584 0.010 0.000 1.169 192 A CA 1.036 53.080 52.037 0.011 0.000 0.635 192 A CB -0.631 18.387 19.000 0.029 0.000 0.810 192 A HN 0.216 nan 8.150 nan 0.000 0.446 193 L N -0.672 120.548 121.223 -0.004 0.000 2.102 193 L HA 0.210 4.550 4.340 -0.000 0.000 0.202 193 L C 1.429 178.302 176.870 0.006 0.000 1.076 193 L CA 0.767 55.603 54.840 -0.007 0.000 0.761 193 L CB -1.185 40.856 42.059 -0.031 0.000 0.921 193 L HN 0.502 nan 8.230 nan 0.000 0.444 194 L N 0.000 121.224 121.223 0.002 0.000 2.949 194 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 194 L CA 0.000 54.864 54.840 0.041 0.000 0.813 194 L CB 0.000 42.093 42.059 0.058 0.000 0.961 194 L HN 0.000 nan 8.230 nan 0.000 0.502