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 2ahr_1_C DATA FIRST_RESID 2 DATA SEQUENCE KIGIIGVGKX ASAIIKGLKQ TPHELIISGS SLERSKEIAE QLALPYAXSH DATA SEQUENCE QDLIDQVDLV ILGIKPQLFE TVLKPLHFKQ PIISXAAGIS LQRLATFVGQ DATA SEQUENCE DLPLLRIXPN XNAQILQSST ALTGNALVSQ ELQARVRDLT DSFGSTFDIS DATA SEQUENCE EKDFDTFTAL AGSSPAYIYL FIEALAKAGV KNGIPKAKAL EIVTQTVLAS DATA SEQUENCE ASNLKTSSQS PHDFIDAICS PGGTTIAGLX ELERLGLTAT VSSAIDKTID DATA SEQUENCE KAKSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.656 176.600 0.093 0.000 0.988 2 K CA 0.000 56.362 56.287 0.125 0.000 0.838 2 K CB 0.000 32.544 32.500 0.073 0.000 1.064 3 I N 2.490 123.098 120.570 0.062 0.000 2.406 3 I HA 0.454 4.624 4.170 -0.000 0.000 0.290 3 I C 0.380 176.514 176.117 0.028 0.000 0.999 3 I CA -0.679 60.632 61.300 0.018 0.000 1.124 3 I CB 2.108 40.072 38.000 -0.061 0.000 1.289 3 I HN 0.674 nan 8.210 nan 0.000 0.441 4 G N 6.273 115.094 108.800 0.035 0.000 2.420 4 G HA2 0.810 4.770 3.960 -0.000 0.000 0.331 4 G HA3 0.810 4.770 3.960 -0.000 0.000 0.331 4 G C -1.023 173.899 174.900 0.037 0.000 1.168 4 G CA -0.452 44.673 45.100 0.043 0.000 0.936 4 G HN 0.450 nan 8.290 nan 0.000 0.479 5 I N 1.307 121.900 120.570 0.038 0.000 2.439 5 I HA 0.323 4.493 4.170 -0.000 0.000 0.285 5 I C -0.512 175.621 176.117 0.027 0.000 1.021 5 I CA -0.391 60.923 61.300 0.023 0.000 1.091 5 I CB 2.094 40.102 38.000 0.013 0.000 1.242 5 I HN 0.235 nan 8.210 nan 0.000 0.439 6 I N 5.905 126.470 120.570 -0.009 0.000 2.315 6 I HA 0.606 4.776 4.170 -0.000 0.000 0.291 6 I C 0.671 176.743 176.117 -0.075 0.000 1.006 6 I CA -0.246 61.015 61.300 -0.066 0.000 1.265 6 I CB 1.095 38.974 38.000 -0.201 0.000 1.387 6 I HN 0.813 nan 8.210 nan 0.000 0.475 7 G N 4.590 113.382 108.800 -0.014 0.000 3.445 7 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.680 7 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.680 7 G C -0.862 174.044 174.900 0.009 0.000 0.972 7 G CA -0.968 44.134 45.100 0.003 0.000 0.798 7 G HN 0.493 nan 8.290 nan 0.000 0.461 8 V N 3.946 123.871 119.914 0.018 0.000 2.320 8 V HA 0.732 4.852 4.120 -0.000 0.000 0.268 8 V C 1.112 177.208 176.094 0.003 0.000 1.021 8 V CA 0.400 62.705 62.300 0.008 0.000 0.813 8 V CB 0.587 32.417 31.823 0.013 0.000 1.054 8 V HN 1.352 nan 8.190 nan 0.000 0.444 9 G N 2.801 111.601 108.800 0.000 0.000 3.019 9 G HA2 0.405 4.365 3.960 -0.000 0.000 0.152 9 G HA3 0.405 4.365 3.960 -0.000 0.000 0.152 9 G C 0.039 174.933 174.900 -0.010 0.000 1.320 9 G CA -0.564 44.535 45.100 -0.002 0.000 1.013 9 G HN 0.385 nan 8.290 nan 0.000 0.593 13 S N 0.919 116.591 115.700 -0.046 0.000 2.370 13 S HA -0.050 4.420 4.470 -0.000 0.000 0.226 13 S C 2.171 176.737 174.600 -0.057 0.000 1.033 13 S CA 1.887 60.063 58.200 -0.039 0.000 1.011 13 S CB -0.350 62.835 63.200 -0.025 0.000 0.852 13 S HN 1.172 nan 8.310 nan 0.000 0.457 14 A N 0.943 123.720 122.820 -0.071 0.000 1.969 14 A HA 0.017 4.337 4.320 -0.000 0.000 0.218 14 A C 2.042 179.529 177.584 -0.160 0.000 1.169 14 A CA 1.007 52.993 52.037 -0.085 0.000 0.635 14 A CB -0.537 18.420 19.000 -0.070 0.000 0.810 14 A HN 0.501 nan 8.150 nan 0.000 0.445 15 I N -0.625 119.794 120.570 -0.252 0.000 2.353 15 I HA -0.173 3.997 4.170 -0.000 0.000 0.248 15 I C 2.102 178.060 176.117 -0.265 0.000 1.119 15 I CA 0.890 61.902 61.300 -0.480 0.000 1.417 15 I CB -0.163 37.501 38.000 -0.561 0.000 1.078 15 I HN 0.281 nan 8.210 nan 0.000 0.421 16 I N 0.668 121.158 120.570 -0.135 0.000 2.361 16 I HA -0.314 3.856 4.170 -0.000 0.000 0.251 16 I C 2.435 178.543 176.117 -0.016 0.000 1.133 16 I CA 1.237 62.505 61.300 -0.053 0.000 1.413 16 I CB -0.330 37.653 38.000 -0.029 0.000 1.073 16 I HN 0.159 nan 8.210 nan 0.000 0.424 17 K N 0.566 120.952 120.400 -0.023 0.000 2.015 17 K HA -0.223 4.097 4.320 -0.000 0.000 0.216 17 K C 2.008 178.639 176.600 0.051 0.000 1.052 17 K CA 1.877 58.171 56.287 0.011 0.000 0.937 17 K CB -0.626 31.878 32.500 0.007 0.000 0.719 17 K HN 0.475 nan 8.250 nan 0.000 0.446 18 G N 0.281 109.129 108.800 0.080 0.000 2.744 18 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.211 18 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.211 18 G C 1.260 176.277 174.900 0.196 0.000 1.143 18 G CA 0.032 45.245 45.100 0.189 0.000 0.788 18 G HN 0.106 nan 8.290 nan 0.000 0.534 19 L N -0.692 120.608 121.223 0.129 0.000 2.446 19 L HA 0.177 4.517 4.340 -0.000 0.000 0.219 19 L C 2.525 179.450 176.870 0.090 0.000 1.116 19 L CA 0.410 55.316 54.840 0.109 0.000 0.844 19 L CB -0.009 42.084 42.059 0.058 0.000 0.970 19 L HN 0.133 nan 8.230 nan 0.000 0.457 20 K N -0.008 120.437 120.400 0.075 0.000 2.366 20 K HA -0.064 4.256 4.320 -0.000 0.000 0.198 20 K C 1.523 178.166 176.600 0.072 0.000 1.044 20 K CA 0.622 56.949 56.287 0.067 0.000 0.973 20 K CB 0.183 32.713 32.500 0.050 0.000 0.767 20 K HN 0.368 nan 8.250 nan 0.000 0.475 21 Q N -0.486 119.364 119.800 0.083 0.000 2.320 21 Q HA 0.033 4.373 4.340 -0.000 0.000 0.201 21 Q C 0.695 176.749 176.000 0.090 0.000 0.910 21 Q CA 0.602 56.451 55.803 0.077 0.000 0.946 21 Q CB 0.819 29.601 28.738 0.074 0.000 1.062 21 Q HN 0.237 nan 8.270 nan 0.000 0.503 22 T N -0.578 114.050 114.554 0.123 0.000 3.034 22 T HA 0.102 4.452 4.350 -0.000 0.000 0.248 22 T C -2.015 172.800 174.700 0.192 0.000 1.040 22 T CA -0.378 61.831 62.100 0.183 0.000 1.107 22 T CB -0.908 68.114 68.868 0.256 0.000 0.932 22 T HN 0.063 nan 8.240 nan 0.000 0.474 23 P HA -0.168 nan 4.420 nan 0.000 0.258 23 P C 0.314 177.616 177.300 0.004 0.000 1.102 23 P CA 1.231 64.417 63.100 0.143 0.000 0.757 23 P CB -0.231 31.514 31.700 0.075 0.000 0.681 24 H N -0.487 118.597 119.070 0.023 0.000 1.461 24 H HA -0.199 4.357 4.556 -0.000 0.000 0.092 24 H C 0.208 175.550 175.328 0.025 0.000 1.699 24 H CA 1.102 57.166 56.048 0.027 0.000 1.897 24 H CB -0.488 29.296 29.762 0.036 0.000 2.252 24 H HN 0.648 nan 8.280 nan 0.000 0.960 25 E N 0.165 120.482 120.200 0.194 0.000 2.422 25 E HA 0.341 4.691 4.350 -0.000 0.000 0.289 25 E C -1.631 175.018 176.600 0.081 0.000 0.985 25 E CA -0.627 55.835 56.400 0.103 0.000 0.812 25 E CB 1.074 30.815 29.700 0.069 0.000 1.226 25 E HN 0.226 nan 8.360 nan 0.000 0.419 26 L N 4.181 125.440 121.223 0.060 0.000 2.334 26 L HA 0.674 5.014 4.340 -0.000 0.000 0.276 26 L C -0.160 176.735 176.870 0.042 0.000 1.014 26 L CA -0.746 54.123 54.840 0.047 0.000 0.815 26 L CB 1.389 43.473 42.059 0.043 0.000 1.268 26 L HN 0.638 nan 8.230 nan 0.000 0.428 27 I N 3.191 123.787 120.570 0.043 0.000 2.802 27 I HA 0.663 4.833 4.170 -0.000 0.000 0.298 27 I C -1.421 174.734 176.117 0.064 0.000 1.176 27 I CA -0.706 60.623 61.300 0.049 0.000 1.025 27 I CB 2.310 40.330 38.000 0.034 0.000 1.243 27 I HN 0.608 nan 8.210 nan 0.000 0.424 28 I N 3.354 123.979 120.570 0.091 0.000 2.785 28 I HA 0.764 4.934 4.170 -0.000 0.000 0.302 28 I C -0.984 175.211 176.117 0.131 0.000 1.069 28 I CA -0.428 60.929 61.300 0.095 0.000 1.045 28 I CB 2.191 40.237 38.000 0.078 0.000 1.236 28 I HN 0.414 nan 8.210 nan 0.000 0.429 29 S N 2.821 118.601 115.700 0.133 0.000 2.737 29 S HA 0.787 5.257 4.470 -0.000 0.000 0.269 29 S C -0.184 174.543 174.600 0.212 0.000 1.150 29 S CA -0.071 58.237 58.200 0.180 0.000 1.077 29 S CB 0.359 63.727 63.200 0.280 0.000 1.075 29 S HN 1.243 nan 8.310 nan 0.000 0.476 30 G N 1.842 110.716 108.800 0.123 0.000 2.773 30 G HA2 0.350 4.310 3.960 -0.000 0.000 0.186 30 G HA3 0.350 4.310 3.960 -0.000 0.000 0.186 30 G C 1.177 176.141 174.900 0.107 0.000 1.411 30 G CA 0.325 45.485 45.100 0.099 0.000 1.054 30 G HN 0.793 nan 8.290 nan 0.000 0.579 31 S N -1.488 114.240 115.700 0.047 0.000 2.395 31 S HA 0.156 4.626 4.470 -0.000 0.000 0.225 31 S C 1.126 175.721 174.600 -0.008 0.000 1.027 31 S CA 1.323 59.544 58.200 0.034 0.000 0.965 31 S CB -0.188 63.023 63.200 0.019 0.000 0.812 31 S HN 0.389 nan 8.310 nan 0.000 0.482 32 S N 0.170 115.850 115.700 -0.034 0.000 2.677 32 S HA 0.538 5.008 4.470 -0.000 0.000 0.304 32 S C 0.407 174.957 174.600 -0.083 0.000 1.108 32 S CA -0.528 57.637 58.200 -0.058 0.000 0.944 32 S CB 1.591 64.760 63.200 -0.052 0.000 1.127 32 S HN 0.334 nan 8.310 nan 0.000 0.511 33 L N 1.727 122.898 121.223 -0.088 0.000 2.056 33 L HA 0.028 4.368 4.340 -0.000 0.000 0.207 33 L C 2.208 178.991 176.870 -0.144 0.000 1.078 33 L CA 1.881 56.662 54.840 -0.098 0.000 0.749 33 L CB -0.412 41.611 42.059 -0.061 0.000 0.901 33 L HN 0.821 nan 8.230 nan 0.000 0.433 34 E N -0.639 119.496 120.200 -0.109 0.000 2.077 34 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 34 E C 2.211 178.736 176.600 -0.125 0.000 0.989 34 E CA 0.919 57.252 56.400 -0.112 0.000 0.800 34 E CB 0.063 29.720 29.700 -0.072 0.000 0.746 34 E HN 0.419 nan 8.360 nan 0.000 0.452 35 R N 0.045 120.487 120.500 -0.098 0.000 2.115 35 R HA -0.004 4.336 4.340 -0.000 0.000 0.230 35 R C 2.452 178.687 176.300 -0.108 0.000 1.111 35 R CA 0.570 56.620 56.100 -0.083 0.000 0.976 35 R CB -0.574 29.697 30.300 -0.048 0.000 0.870 35 R HN 0.055 nan 8.270 nan 0.000 0.445 36 S N 1.183 116.799 115.700 -0.140 0.000 2.370 36 S HA -0.130 4.340 4.470 -0.000 0.000 0.226 36 S C 1.744 176.145 174.600 -0.331 0.000 1.033 36 S CA 1.387 59.484 58.200 -0.171 0.000 1.011 36 S CB 0.023 63.132 63.200 -0.151 0.000 0.852 36 S HN 0.345 nan 8.310 nan 0.000 0.457 37 K N 1.052 121.163 120.400 -0.481 0.000 2.009 37 K HA -0.133 4.187 4.320 -0.000 0.000 0.210 37 K C 2.170 178.635 176.600 -0.224 0.000 1.049 37 K CA 1.475 57.457 56.287 -0.509 0.000 0.929 37 K CB -0.242 32.028 32.500 -0.384 0.000 0.714 37 K HN 0.409 nan 8.250 nan 0.000 0.440 38 E N 0.748 120.857 120.200 -0.152 0.000 2.085 38 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 38 E C 2.099 178.665 176.600 -0.058 0.000 0.994 38 E CA 1.310 57.660 56.400 -0.084 0.000 0.801 38 E CB -0.189 29.471 29.700 -0.066 0.000 0.743 38 E HN 0.291 nan 8.360 nan 0.000 0.453 39 I N 0.892 121.427 120.570 -0.059 0.000 2.202 39 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 39 I C 2.579 178.693 176.117 -0.005 0.000 1.091 39 I CA 0.858 62.143 61.300 -0.026 0.000 1.368 39 I CB -0.327 37.663 38.000 -0.016 0.000 1.058 39 I HN 0.068 nan 8.210 nan 0.000 0.410 40 A N 1.509 124.327 122.820 -0.004 0.000 1.892 40 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 40 A C 2.204 179.822 177.584 0.058 0.000 1.188 40 A CA 2.326 54.403 52.037 0.067 0.000 0.631 40 A CB -0.854 18.250 19.000 0.173 0.000 0.822 40 A HN 0.661 nan 8.150 nan 0.000 0.447 41 E N -1.307 118.907 120.200 0.023 0.000 2.106 41 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 41 E C 1.939 178.548 176.600 0.015 0.000 0.984 41 E CA 1.124 57.538 56.400 0.023 0.000 0.806 41 E CB -0.331 29.372 29.700 0.005 0.000 0.750 41 E HN 0.503 nan 8.360 nan 0.000 0.458 42 Q N 0.377 120.179 119.800 0.004 0.000 2.167 42 Q HA 0.009 4.349 4.340 -0.000 0.000 0.202 42 Q C 2.113 178.118 176.000 0.009 0.000 0.970 42 Q CA 1.042 56.846 55.803 0.002 0.000 0.855 42 Q CB 0.095 28.830 28.738 -0.005 0.000 0.911 42 Q HN 0.426 nan 8.270 nan 0.000 0.438 43 L N -0.523 120.709 121.223 0.015 0.000 2.607 43 L HA 0.282 4.622 4.340 -0.000 0.000 0.228 43 L C 0.482 177.368 176.870 0.026 0.000 1.123 43 L CA 0.068 54.919 54.840 0.018 0.000 0.890 43 L CB 0.085 42.155 42.059 0.018 0.000 1.103 43 L HN -0.005 nan 8.230 nan 0.000 0.468 44 A N 1.029 123.868 122.820 0.031 0.000 2.303 44 A HA -0.176 4.144 4.320 -0.000 0.000 0.286 44 A C -0.388 177.222 177.584 0.044 0.000 1.429 44 A CA 0.700 52.760 52.037 0.037 0.000 0.738 44 A CB -1.936 17.081 19.000 0.029 0.000 1.149 44 A HN 0.334 nan 8.150 nan 0.000 0.364 45 L N 0.294 121.553 121.223 0.059 0.000 2.465 45 L HA 0.582 4.922 4.340 -0.000 0.000 0.257 45 L C -2.403 174.520 176.870 0.088 0.000 0.988 45 L CA -2.443 52.434 54.840 0.062 0.000 0.827 45 L CB 2.349 44.442 42.059 0.057 0.000 1.397 45 L HN 0.178 nan 8.230 nan 0.000 0.410 46 P HA 0.060 nan 4.420 nan 0.000 0.267 46 P C -1.618 175.736 177.300 0.090 0.000 1.200 46 P CA 0.237 63.351 63.100 0.024 0.000 0.772 46 P CB 0.167 31.857 31.700 -0.018 0.000 0.855 47 Y N 0.657 120.962 120.300 0.008 0.000 2.659 47 Y HA 0.857 5.407 4.550 -0.000 0.000 0.333 47 Y C -0.442 175.461 175.900 0.005 0.000 1.064 47 Y CA -1.663 56.442 58.100 0.008 0.000 1.141 47 Y CB 0.622 39.084 38.460 0.003 0.000 1.316 47 Y HN 0.485 nan 8.280 nan 0.000 0.509 51 H N 0.515 119.560 119.070 -0.041 0.000 2.326 51 H HA 0.034 4.590 4.556 0.000 0.000 0.301 51 H C 2.145 177.399 175.328 -0.123 0.000 1.081 51 H CA 2.304 58.310 56.048 -0.070 0.000 1.334 51 H CB -0.547 29.165 29.762 -0.084 0.000 1.385 51 H HN 0.690 nan 8.280 nan 0.000 0.504 52 Q N 0.890 120.677 119.800 -0.022 0.000 2.135 52 Q HA -0.136 4.204 4.340 -0.000 0.000 0.204 52 Q C 2.000 177.968 176.000 -0.054 0.000 0.981 52 Q CA 1.717 57.468 55.803 -0.087 0.000 0.856 52 Q CB -0.236 28.457 28.738 -0.075 0.000 0.902 52 Q HN 0.369 nan 8.270 nan 0.000 0.425 53 D N -0.515 119.866 120.400 -0.030 0.000 2.092 53 D HA -0.189 4.451 4.640 -0.000 0.000 0.193 53 D C 1.839 178.133 176.300 -0.010 0.000 0.994 53 D CA 1.145 55.133 54.000 -0.020 0.000 0.828 53 D CB -0.381 40.409 40.800 -0.017 0.000 0.963 53 D HN 0.349 nan 8.370 nan 0.000 0.450 54 L N 1.052 122.281 121.223 0.011 0.000 2.021 54 L HA -0.211 4.129 4.340 -0.000 0.000 0.215 54 L C 2.432 179.310 176.870 0.013 0.000 1.074 54 L CA 1.598 56.456 54.840 0.030 0.000 0.760 54 L CB -1.178 40.929 42.059 0.080 0.000 0.889 54 L HN 0.170 nan 8.230 nan 0.000 0.433 55 I N 0.078 120.633 120.570 -0.024 0.000 2.226 55 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 55 I C 2.259 178.370 176.117 -0.010 0.000 1.100 55 I CA 1.279 62.556 61.300 -0.038 0.000 1.374 55 I CB -0.483 37.406 38.000 -0.186 0.000 1.057 55 I HN 0.263 nan 8.210 nan 0.000 0.413 56 D N 0.800 121.189 120.400 -0.019 0.000 2.092 56 D HA -0.224 4.416 4.640 -0.000 0.000 0.193 56 D C 2.023 178.326 176.300 0.005 0.000 0.994 56 D CA 1.408 55.404 54.000 -0.006 0.000 0.828 56 D CB -0.419 40.374 40.800 -0.011 0.000 0.963 56 D HN 0.538 nan 8.370 nan 0.000 0.450 57 Q N 0.528 120.330 119.800 0.004 0.000 2.282 57 Q HA 0.125 4.465 4.340 -0.000 0.000 0.205 57 Q C -0.101 175.911 176.000 0.020 0.000 0.915 57 Q CA 0.062 55.870 55.803 0.008 0.000 0.949 57 Q CB 0.542 29.279 28.738 -0.001 0.000 1.035 57 Q HN 0.034 nan 8.270 nan 0.000 0.484 58 V N 1.210 121.141 119.914 0.029 0.000 2.735 58 V HA 0.142 4.262 4.120 -0.000 0.000 0.310 58 V C -0.298 175.827 176.094 0.051 0.000 1.061 58 V CA -0.559 61.766 62.300 0.042 0.000 0.913 58 V CB 2.216 34.066 31.823 0.046 0.000 1.005 58 V HN 0.176 nan 8.190 nan 0.000 0.428 59 D N 3.396 123.830 120.400 0.057 0.000 2.271 59 D HA 0.152 4.792 4.640 -0.000 0.000 0.206 59 D C 0.134 176.471 176.300 0.061 0.000 0.967 59 D CA 0.946 54.982 54.000 0.060 0.000 0.867 59 D CB 0.887 41.727 40.800 0.068 0.000 0.960 59 D HN 0.298 nan 8.370 nan 0.000 0.509 60 L N 0.740 121.998 121.223 0.058 0.000 2.464 60 L HA 0.348 4.688 4.340 -0.000 0.000 0.266 60 L C -1.523 175.376 176.870 0.048 0.000 0.965 60 L CA -0.612 54.257 54.840 0.048 0.000 0.833 60 L CB 2.466 44.543 42.059 0.030 0.000 1.296 60 L HN -0.365 nan 8.230 nan 0.000 0.405 61 V N 5.543 125.489 119.914 0.054 0.000 2.532 61 V HA 0.513 4.633 4.120 -0.000 0.000 0.295 61 V C -0.063 176.042 176.094 0.017 0.000 1.041 61 V CA -0.360 61.973 62.300 0.055 0.000 0.926 61 V CB 1.831 33.723 31.823 0.115 0.000 0.992 61 V HN 0.550 nan 8.190 nan 0.000 0.457 62 I N 5.038 125.615 120.570 0.011 0.000 2.436 62 I HA 0.424 4.594 4.170 -0.000 0.000 0.289 62 I C -0.718 175.387 176.117 -0.021 0.000 1.010 62 I CA -0.415 60.886 61.300 0.002 0.000 1.098 62 I CB 1.761 39.767 38.000 0.010 0.000 1.266 62 I HN 0.335 nan 8.210 nan 0.000 0.434 63 L N 5.562 126.762 121.223 -0.038 0.000 2.275 63 L HA 0.517 4.857 4.340 -0.000 0.000 0.288 63 L C 0.966 177.836 176.870 -0.001 0.000 1.046 63 L CA -0.062 54.728 54.840 -0.083 0.000 0.805 63 L CB 1.403 43.327 42.059 -0.224 0.000 1.193 63 L HN 0.822 nan 8.230 nan 0.000 0.426 64 G N 3.617 112.409 108.800 -0.014 0.000 3.695 64 G HA2 0.267 4.227 3.960 -0.000 0.000 0.277 64 G HA3 0.267 4.227 3.960 -0.000 0.000 0.277 64 G C 0.272 175.194 174.900 0.036 0.000 1.001 64 G CA -0.171 44.943 45.100 0.022 0.000 0.837 64 G HN 0.545 nan 8.290 nan 0.000 0.492 65 I N -2.195 118.393 120.570 0.030 0.000 2.823 65 I HA 0.503 4.673 4.170 -0.000 0.000 0.290 65 I C 0.265 176.485 176.117 0.172 0.000 1.091 65 I CA -0.992 60.343 61.300 0.059 0.000 1.365 65 I CB 0.697 38.689 38.000 -0.013 0.000 1.427 65 I HN -0.281 nan 8.210 nan 0.000 0.583 66 K N 3.798 124.270 120.400 0.120 0.000 2.469 66 K HA 0.075 4.395 4.320 -0.000 0.000 0.274 66 K C -1.458 175.232 176.600 0.150 0.000 0.983 66 K CA -0.746 55.602 56.287 0.101 0.000 0.974 66 K CB 0.277 32.809 32.500 0.054 0.000 0.913 66 K HN 0.522 nan 8.250 nan 0.000 0.493 67 P HA -0.187 nan 4.420 nan 0.000 0.218 67 P C 0.400 177.642 177.300 -0.097 0.000 1.148 67 P CA 1.484 64.422 63.100 -0.269 0.000 0.822 67 P CB 0.251 31.782 31.700 -0.281 0.000 0.784 68 Q N -0.117 119.671 119.800 -0.019 0.000 2.364 68 Q HA -0.017 4.323 4.340 -0.000 0.000 0.207 68 Q C 1.375 177.387 176.000 0.020 0.000 0.970 68 Q CA 0.836 56.638 55.803 -0.002 0.000 0.888 68 Q CB -0.370 28.371 28.738 0.005 0.000 0.951 68 Q HN 0.333 nan 8.270 nan 0.000 0.469 69 L N -4.091 117.167 121.223 0.058 0.000 3.218 69 L HA 0.359 4.699 4.340 -0.000 0.000 0.279 69 L C 0.299 177.184 176.870 0.026 0.000 1.287 69 L CA -0.061 54.798 54.840 0.031 0.000 1.024 69 L CB -0.867 41.202 42.059 0.017 0.000 1.409 69 L HN -0.059 nan 8.230 nan 0.000 0.580 70 F N 1.929 121.716 119.950 -0.273 0.000 2.134 70 F HA -0.118 4.409 4.527 -0.000 0.000 0.299 70 F C 2.217 177.599 175.800 -0.696 0.000 1.097 70 F CA 1.788 59.504 58.000 -0.472 0.000 1.264 70 F CB -0.051 38.605 39.000 -0.574 0.000 1.001 70 F HN 0.250 nan 8.300 nan 0.000 0.479 71 E N -0.286 119.634 120.200 -0.468 0.000 2.007 71 E HA -0.209 4.141 4.350 -0.000 0.000 0.203 71 E C 2.180 178.710 176.600 -0.118 0.000 1.020 71 E CA 2.450 58.663 56.400 -0.311 0.000 0.845 71 E CB -1.215 28.467 29.700 -0.030 0.000 0.779 71 E HN 0.232 nan 8.360 nan 0.000 0.466 72 T N 0.318 114.838 114.554 -0.057 0.000 2.699 72 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 72 T C 1.966 176.651 174.700 -0.025 0.000 1.036 72 T CA 1.810 63.899 62.100 -0.019 0.000 1.147 72 T CB -0.379 68.487 68.868 -0.003 0.000 0.862 72 T HN 0.227 nan 8.240 nan 0.000 0.446 73 V N -1.405 118.474 119.914 -0.060 0.000 3.643 73 V HA 0.402 4.522 4.120 -0.000 0.000 0.280 73 V C 1.607 177.666 176.094 -0.058 0.000 1.351 73 V CA 0.352 62.626 62.300 -0.043 0.000 1.073 73 V CB -0.553 31.247 31.823 -0.038 0.000 0.863 73 V HN 0.434 nan 8.190 nan 0.000 0.436 74 L N -0.978 120.186 121.223 -0.098 0.000 2.316 74 L HA 0.241 4.581 4.340 -0.000 0.000 0.207 74 L C 2.658 179.601 176.870 0.121 0.000 1.070 74 L CA 0.424 55.265 54.840 0.003 0.000 0.820 74 L CB -0.443 41.500 42.059 -0.194 0.000 0.992 74 L HN 0.140 nan 8.230 nan 0.000 0.466 75 K N 0.856 121.304 120.400 0.080 0.000 2.009 75 K HA -0.106 4.214 4.320 -0.000 0.000 0.210 75 K C -0.905 175.722 176.600 0.045 0.000 1.049 75 K CA 1.193 57.554 56.287 0.124 0.000 0.929 75 K CB -1.420 31.164 32.500 0.141 0.000 0.714 75 K HN 0.265 nan 8.250 nan 0.000 0.440 76 P HA 0.119 nan 4.420 nan 0.000 0.261 76 P C -0.421 176.764 177.300 -0.192 0.000 1.650 76 P CA 0.395 63.450 63.100 -0.075 0.000 0.846 76 P CB -0.369 31.309 31.700 -0.036 0.000 1.758 77 L N 0.215 121.289 121.223 -0.249 0.000 2.415 77 L HA 0.463 4.803 4.340 -0.000 0.000 0.256 77 L C -0.145 176.425 176.870 -0.500 0.000 1.010 77 L CA -0.921 53.667 54.840 -0.420 0.000 0.826 77 L CB 2.296 44.143 42.059 -0.354 0.000 1.405 77 L HN 0.040 nan 8.230 nan 0.000 0.410 78 H N 1.835 120.770 119.070 -0.224 0.000 2.685 78 H HA 0.381 4.937 4.556 -0.000 0.000 0.307 78 H C -1.089 174.102 175.328 -0.229 0.000 1.017 78 H CA -0.461 55.518 56.048 -0.115 0.000 1.237 78 H CB 0.858 30.584 29.762 -0.060 0.000 1.409 78 H HN 0.203 nan 8.280 nan 0.000 0.488 79 F N 1.677 121.687 119.950 0.099 0.000 2.379 79 F HA 0.283 4.810 4.527 -0.000 0.000 0.332 79 F C 1.402 177.236 175.800 0.056 0.000 1.096 79 F CA -0.311 57.721 58.000 0.054 0.000 1.105 79 F CB 1.400 40.413 39.000 0.023 0.000 1.189 79 F HN 0.314 nan 8.300 nan 0.000 0.515 80 K N 1.047 121.573 120.400 0.210 0.000 2.562 80 K HA 0.155 4.475 4.320 -0.000 0.000 0.201 80 K C -0.621 176.041 176.600 0.103 0.000 1.131 80 K CA -0.267 56.092 56.287 0.119 0.000 1.059 80 K CB 0.860 33.401 32.500 0.068 0.000 0.913 80 K HN 0.598 nan 8.250 nan 0.000 0.563 81 Q N -0.176 119.700 119.800 0.128 0.000 2.687 81 Q HA 0.365 4.705 4.340 -0.000 0.000 0.295 81 Q C -3.396 172.651 176.000 0.079 0.000 0.920 81 Q CA -2.252 53.606 55.803 0.092 0.000 0.766 81 Q CB 0.533 29.323 28.738 0.086 0.000 1.467 81 Q HN -0.272 nan 8.270 nan 0.000 0.415 82 P HA 0.244 nan 4.420 nan 0.000 0.265 82 P C -0.627 176.685 177.300 0.020 0.000 1.193 82 P CA 0.397 63.515 63.100 0.030 0.000 0.765 82 P CB 0.294 32.010 31.700 0.028 0.000 0.823 83 I N 3.452 124.013 120.570 -0.015 0.000 2.465 83 I HA 0.408 4.578 4.170 -0.000 0.000 0.291 83 I C 0.097 176.197 176.117 -0.028 0.000 1.014 83 I CA -0.816 60.455 61.300 -0.048 0.000 1.093 83 I CB 1.616 39.518 38.000 -0.164 0.000 1.267 83 I HN 0.103 nan 8.210 nan 0.000 0.431 84 I N 4.610 125.175 120.570 -0.007 0.000 2.321 84 I HA 0.289 4.459 4.170 -0.000 0.000 0.291 84 I C 0.430 176.567 176.117 0.033 0.000 0.998 84 I CA 0.029 61.343 61.300 0.023 0.000 1.227 84 I CB 1.705 39.733 38.000 0.047 0.000 1.368 84 I HN 0.601 nan 8.210 nan 0.000 0.466 88 A N 0.500 123.305 122.820 -0.024 0.000 2.401 88 A HA 0.618 4.938 4.320 -0.000 0.000 0.259 88 A C 1.628 179.183 177.584 -0.048 0.000 1.103 88 A CA 0.854 52.894 52.037 0.004 0.000 0.789 88 A CB -0.298 18.709 19.000 0.011 0.000 1.035 88 A HN 2.920 nan 8.150 nan 0.000 0.491 89 G N 1.241 110.038 108.800 -0.004 0.000 2.184 89 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.264 89 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.264 89 G C 0.110 174.972 174.900 -0.063 0.000 0.975 89 G CA 0.447 45.534 45.100 -0.022 0.000 0.642 89 G HN 0.796 nan 8.290 nan 0.000 0.536 90 I N 2.611 123.108 120.570 -0.121 0.000 2.312 90 I HA 0.361 4.531 4.170 -0.000 0.000 0.290 90 I C 1.143 177.216 176.117 -0.073 0.000 1.008 90 I CA -0.248 60.973 61.300 -0.133 0.000 1.226 90 I CB 1.469 39.262 38.000 -0.345 0.000 1.371 90 I HN 0.332 nan 8.210 nan 0.000 0.468 91 S N 5.988 121.662 115.700 -0.043 0.000 2.600 91 S HA 0.304 4.774 4.470 -0.000 0.000 0.265 91 S C 1.101 175.671 174.600 -0.049 0.000 1.325 91 S CA -0.661 57.502 58.200 -0.063 0.000 1.002 91 S CB 1.304 64.470 63.200 -0.056 0.000 0.921 91 S HN 0.577 nan 8.310 nan 0.000 0.554 92 L N 0.718 121.889 121.223 -0.087 0.000 2.017 92 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 92 L C 3.137 179.978 176.870 -0.048 0.000 1.073 92 L CA 1.743 56.543 54.840 -0.067 0.000 0.745 92 L CB -0.622 41.375 42.059 -0.103 0.000 0.894 92 L HN 0.874 nan 8.230 nan 0.000 0.432 93 Q N 0.273 120.036 119.800 -0.061 0.000 2.112 93 Q HA -0.298 4.042 4.340 -0.000 0.000 0.206 93 Q C 2.348 178.294 176.000 -0.089 0.000 0.987 93 Q CA 1.960 57.723 55.803 -0.066 0.000 0.858 93 Q CB -0.001 28.699 28.738 -0.063 0.000 0.905 93 Q HN 0.311 nan 8.270 nan 0.000 0.420 94 R N -0.268 120.183 120.500 -0.082 0.000 2.115 94 R HA -0.101 4.239 4.340 -0.000 0.000 0.226 94 R C 2.269 178.481 176.300 -0.147 0.000 1.100 94 R CA 0.781 56.796 56.100 -0.142 0.000 0.980 94 R CB -0.131 30.140 30.300 -0.049 0.000 0.875 94 R HN 0.313 nan 8.270 nan 0.000 0.445 95 L N 0.118 121.382 121.223 0.069 0.000 2.156 95 L HA 0.083 4.423 4.340 -0.000 0.000 0.208 95 L C 2.038 178.969 176.870 0.103 0.000 1.095 95 L CA 1.866 56.862 54.840 0.260 0.000 0.770 95 L CB -0.432 41.755 42.059 0.214 0.000 0.914 95 L HN 0.174 nan 8.230 nan 0.000 0.439 96 A N -0.915 121.897 122.820 -0.013 0.000 1.933 96 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 96 A C 2.282 179.825 177.584 -0.067 0.000 1.175 96 A CA 1.947 53.965 52.037 -0.032 0.000 0.628 96 A CB -1.407 17.568 19.000 -0.041 0.000 0.814 96 A HN 0.602 nan 8.150 nan 0.000 0.444 97 T N -3.914 110.527 114.554 -0.188 0.000 3.155 97 T HA 0.018 4.368 4.350 -0.000 0.000 0.264 97 T C 1.009 175.520 174.700 -0.313 0.000 1.160 97 T CA 1.156 63.091 62.100 -0.274 0.000 1.075 97 T CB -0.544 68.095 68.868 -0.382 0.000 0.921 97 T HN 0.244 nan 8.240 nan 0.000 0.533 98 F N 0.642 120.605 119.950 0.022 0.000 2.602 98 F HA 0.343 4.870 4.527 -0.000 0.000 0.284 98 F C 2.108 177.917 175.800 0.016 0.000 1.111 98 F CA -0.212 57.803 58.000 0.025 0.000 1.405 98 F CB 0.475 39.493 39.000 0.031 0.000 1.121 98 F HN 0.242 nan 8.300 nan 0.000 0.603 99 V N -3.250 116.754 119.914 0.150 0.000 3.451 99 V HA 0.802 4.922 4.120 -0.000 0.000 0.288 99 V C 0.529 176.689 176.094 0.111 0.000 1.502 99 V CA 0.234 62.590 62.300 0.092 0.000 1.026 99 V CB 0.095 31.804 31.823 -0.190 0.000 0.840 99 V HN 0.386 nan 8.190 nan 0.000 0.437 100 G N 0.907 109.751 108.800 0.074 0.000 2.484 100 G HA2 0.022 3.982 3.960 -0.000 0.000 0.685 100 G HA3 0.022 3.982 3.960 -0.000 0.000 0.685 100 G C -0.440 174.475 174.900 0.025 0.000 1.294 100 G CA 0.072 45.208 45.100 0.060 0.000 0.879 100 G HN 0.436 nan 8.290 nan 0.000 0.646 101 Q N -0.122 119.689 119.800 0.017 0.000 2.280 101 Q HA 0.219 4.559 4.340 -0.000 0.000 0.201 101 Q C 1.430 177.434 176.000 0.007 0.000 0.890 101 Q CA 1.491 57.296 55.803 0.002 0.000 0.947 101 Q CB 0.259 28.994 28.738 -0.004 0.000 1.081 101 Q HN 0.663 nan 8.270 nan 0.000 0.502 102 D N -1.322 119.088 120.400 0.018 0.000 2.469 102 D HA 0.059 4.699 4.640 -0.000 0.000 0.213 102 D C -0.079 176.233 176.300 0.020 0.000 1.135 102 D CA -0.114 53.897 54.000 0.018 0.000 0.834 102 D CB 0.322 41.137 40.800 0.024 0.000 1.009 102 D HN 0.221 nan 8.370 nan 0.000 0.507 103 L N 1.356 122.591 121.223 0.020 0.000 2.307 103 L HA 0.397 4.737 4.340 -0.000 0.000 0.282 103 L C -2.448 174.425 176.870 0.005 0.000 1.051 103 L CA -2.087 52.765 54.840 0.020 0.000 0.804 103 L CB 1.708 43.782 42.059 0.025 0.000 1.197 103 L HN -0.330 nan 8.230 nan 0.000 0.431 104 P HA 0.220 nan 4.420 nan 0.000 0.275 104 P C -1.081 176.215 177.300 -0.007 0.000 1.276 104 P CA 0.115 63.214 63.100 -0.000 0.000 0.782 104 P CB 0.344 32.048 31.700 0.006 0.000 0.851 105 L N 4.430 125.642 121.223 -0.018 0.000 2.346 105 L HA 0.541 4.881 4.340 -0.000 0.000 0.276 105 L C -0.099 176.752 176.870 -0.031 0.000 1.006 105 L CA -0.881 53.943 54.840 -0.026 0.000 0.817 105 L CB 1.457 43.497 42.059 -0.032 0.000 1.272 105 L HN 0.148 nan 8.230 nan 0.000 0.421 106 L N 3.128 124.338 121.223 -0.022 0.000 2.342 106 L HA 0.603 4.943 4.340 -0.000 0.000 0.271 106 L C -0.233 176.627 176.870 -0.017 0.000 1.008 106 L CA -0.405 54.424 54.840 -0.019 0.000 0.818 106 L CB 2.109 44.174 42.059 0.009 0.000 1.296 106 L HN 0.497 nan 8.230 nan 0.000 0.427 107 R N 2.656 123.126 120.500 -0.050 0.000 2.637 107 R HA 0.761 5.101 4.340 -0.000 0.000 0.291 107 R C -0.856 175.552 176.300 0.180 0.000 0.963 107 R CA -0.643 55.446 56.100 -0.019 0.000 0.901 107 R CB 2.129 32.236 30.300 -0.321 0.000 1.160 107 R HN 0.639 nan 8.270 nan 0.000 0.457 114 A N 1.457 124.333 122.820 0.093 0.000 1.986 114 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 114 A C 2.000 179.623 177.584 0.065 0.000 1.171 114 A CA 1.526 53.626 52.037 0.104 0.000 0.640 114 A CB -0.476 18.469 19.000 -0.091 0.000 0.811 114 A HN 0.359 nan 8.150 nan 0.000 0.451 115 Q N -0.721 119.099 119.800 0.034 0.000 2.197 115 Q HA -0.164 4.176 4.340 -0.000 0.000 0.207 115 Q C 1.530 177.559 176.000 0.048 0.000 0.984 115 Q CA 1.666 57.486 55.803 0.028 0.000 0.869 115 Q CB -0.420 28.330 28.738 0.021 0.000 0.906 115 Q HN 1.002 nan 8.270 nan 0.000 0.426 116 I N -3.295 117.314 120.570 0.064 0.000 3.877 116 I HA 0.200 4.370 4.170 -0.000 0.000 0.332 116 I C -0.429 175.736 176.117 0.081 0.000 1.525 116 I CA -0.459 60.880 61.300 0.064 0.000 1.146 116 I CB 0.256 38.289 38.000 0.056 0.000 1.137 116 I HN -0.010 nan 8.210 nan 0.000 0.424 117 L N 0.639 121.930 121.223 0.114 0.000 3.660 117 L HA -0.253 4.087 4.340 -0.000 0.000 0.440 117 L C 0.140 177.082 176.870 0.119 0.000 1.262 117 L CA 0.614 55.544 54.840 0.149 0.000 0.837 117 L CB -2.282 39.848 42.059 0.119 0.000 1.689 117 L HN 0.654 nan 8.230 nan 0.000 0.890 118 Q N -0.665 119.211 119.800 0.128 0.000 2.088 118 Q HA 0.223 4.563 4.340 -0.000 0.000 0.270 118 Q C 0.497 176.574 176.000 0.127 0.000 0.854 118 Q CA -0.068 55.797 55.803 0.103 0.000 1.104 118 Q CB 1.474 30.257 28.738 0.074 0.000 1.251 118 Q HN 0.460 nan 8.270 nan 0.000 0.436 119 S N 0.150 115.965 115.700 0.191 0.000 2.573 119 S HA 0.164 4.634 4.470 -0.000 0.000 0.277 119 S C 0.145 174.873 174.600 0.214 0.000 1.346 119 S CA 0.072 58.404 58.200 0.219 0.000 1.034 119 S CB 0.652 64.078 63.200 0.376 0.000 0.879 119 S HN 0.224 nan 8.310 nan 0.000 0.528 120 S N 3.198 119.025 115.700 0.212 0.000 2.488 120 S HA 0.355 4.825 4.470 -0.000 0.000 0.310 120 S C -0.628 174.233 174.600 0.435 0.000 1.093 120 S CA -0.658 57.736 58.200 0.324 0.000 1.129 120 S CB 0.999 64.266 63.200 0.112 0.000 0.989 120 S HN 0.730 nan 8.310 nan 0.000 0.479 121 T N 3.188 118.019 114.554 0.463 0.000 2.771 121 T HA 0.607 4.957 4.350 -0.000 0.000 0.281 121 T C 0.236 175.006 174.700 0.116 0.000 0.982 121 T CA -0.453 61.835 62.100 0.313 0.000 0.978 121 T CB 1.362 70.378 68.868 0.247 0.000 0.930 121 T HN 0.601 nan 8.240 nan 0.000 0.447 122 A N 3.126 125.723 122.820 -0.371 0.000 2.327 122 A HA 0.771 5.091 4.320 -0.000 0.000 0.283 122 A C -0.669 176.809 177.584 -0.176 0.000 1.127 122 A CA -0.554 50.999 52.037 -0.806 0.000 0.810 122 A CB 0.381 18.136 19.000 -2.075 0.000 1.066 122 A HN 0.685 nan 8.150 nan 0.000 0.492 123 L N 1.519 122.755 121.223 0.022 0.000 2.410 123 L HA 0.813 5.153 4.340 -0.000 0.000 0.270 123 L C -0.307 176.695 176.870 0.220 0.000 0.983 123 L CA 0.371 55.318 54.840 0.178 0.000 0.822 123 L CB 2.192 44.292 42.059 0.068 0.000 1.285 123 L HN 0.787 nan 8.230 nan 0.000 0.409 124 T N 2.559 117.211 114.554 0.162 0.000 2.853 124 T HA 0.866 5.216 4.350 -0.000 0.000 0.311 124 T C -0.944 173.711 174.700 -0.075 0.000 1.307 124 T CA -0.079 62.018 62.100 -0.004 0.000 1.019 124 T CB 1.573 70.377 68.868 -0.106 0.000 1.264 124 T HN 0.990 nan 8.240 nan 0.000 0.497 125 G N 2.019 110.779 108.800 -0.067 0.000 2.660 125 G HA2 0.558 4.518 3.960 -0.000 0.000 0.294 125 G HA3 0.558 4.518 3.960 -0.000 0.000 0.294 125 G C -0.651 174.212 174.900 -0.063 0.000 1.369 125 G CA -0.915 44.148 45.100 -0.062 0.000 0.912 125 G HN 0.887 nan 8.290 nan 0.000 0.479 126 N N -0.308 118.358 118.700 -0.057 0.000 2.288 126 N HA 0.319 5.059 4.740 -0.000 0.000 0.237 126 N C 1.484 176.976 175.510 -0.030 0.000 1.311 126 N CA 0.276 53.298 53.050 -0.046 0.000 0.909 126 N CB 0.592 39.053 38.487 -0.042 0.000 1.167 126 N HN 0.628 nan 8.380 nan 0.000 0.476 127 A N -0.366 122.438 122.820 -0.026 0.000 2.125 127 A HA -0.043 4.277 4.320 -0.000 0.000 0.219 127 A C 2.019 179.596 177.584 -0.012 0.000 1.156 127 A CA 0.736 52.763 52.037 -0.017 0.000 0.671 127 A CB -0.859 18.131 19.000 -0.016 0.000 0.794 127 A HN 0.652 nan 8.150 nan 0.000 0.459 128 L N -0.257 120.959 121.223 -0.012 0.000 2.554 128 L HA 0.038 4.378 4.340 -0.000 0.000 0.226 128 L C 0.023 176.891 176.870 -0.003 0.000 1.137 128 L CA -0.157 54.679 54.840 -0.006 0.000 0.863 128 L CB 0.155 42.211 42.059 -0.005 0.000 0.985 128 L HN 0.104 nan 8.230 nan 0.000 0.451 129 V N 0.479 120.389 119.914 -0.006 0.000 2.455 129 V HA 0.063 4.183 4.120 -0.000 0.000 0.273 129 V C 0.764 176.858 176.094 -0.000 0.000 1.045 129 V CA -0.369 61.929 62.300 -0.003 0.000 0.976 129 V CB 1.166 32.986 31.823 -0.006 0.000 0.993 129 V HN 0.346 nan 8.190 nan 0.000 0.475 130 S N 4.892 120.595 115.700 0.004 0.000 2.600 130 S HA 0.120 4.590 4.470 -0.000 0.000 0.265 130 S C 0.860 175.462 174.600 0.004 0.000 1.325 130 S CA -0.288 57.914 58.200 0.004 0.000 1.002 130 S CB 0.995 64.200 63.200 0.007 0.000 0.921 130 S HN 0.664 nan 8.310 nan 0.000 0.554 131 Q N 0.686 120.488 119.800 0.003 0.000 2.291 131 Q HA -0.068 4.272 4.340 -0.000 0.000 0.205 131 Q C 1.526 177.528 176.000 0.003 0.000 0.970 131 Q CA 1.274 57.078 55.803 0.002 0.000 0.876 131 Q CB -0.117 28.622 28.738 0.000 0.000 0.935 131 Q HN 0.959 nan 8.270 nan 0.000 0.455 132 E N -0.552 119.652 120.200 0.005 0.000 2.498 132 E HA -0.020 4.330 4.350 -0.000 0.000 0.203 132 E C 1.687 178.295 176.600 0.013 0.000 1.013 132 E CA -0.074 56.330 56.400 0.008 0.000 0.927 132 E CB -0.174 29.530 29.700 0.007 0.000 1.012 132 E HN 0.142 nan 8.360 nan 0.000 0.482 133 L N 1.197 122.429 121.223 0.014 0.000 2.095 133 L HA 0.043 4.383 4.340 -0.000 0.000 0.204 133 L C 2.438 179.318 176.870 0.016 0.000 1.080 133 L CA 1.730 56.581 54.840 0.019 0.000 0.759 133 L CB -0.327 41.743 42.059 0.018 0.000 0.914 133 L HN 0.028 nan 8.230 nan 0.000 0.439 134 Q N -1.006 118.799 119.800 0.009 0.000 2.369 134 Q HA -0.046 4.294 4.340 -0.000 0.000 0.206 134 Q C 1.909 177.910 176.000 0.002 0.000 0.963 134 Q CA 1.016 56.822 55.803 0.006 0.000 0.894 134 Q CB 0.030 28.770 28.738 0.003 0.000 0.965 134 Q HN 0.654 nan 8.270 nan 0.000 0.475 135 A N 0.008 122.829 122.820 0.003 0.000 2.030 135 A HA -0.034 4.286 4.320 -0.000 0.000 0.215 135 A C 1.916 179.502 177.584 0.004 0.000 1.164 135 A CA 0.736 52.771 52.037 -0.002 0.000 0.697 135 A CB -0.150 18.849 19.000 -0.002 0.000 0.827 135 A HN 0.253 nan 8.150 nan 0.000 0.457 136 R N -0.508 120.002 120.500 0.017 0.000 2.075 136 R HA -0.003 4.337 4.340 -0.000 0.000 0.226 136 R C 1.744 178.063 176.300 0.033 0.000 1.114 136 R CA 1.420 57.542 56.100 0.036 0.000 0.972 136 R CB -0.268 30.064 30.300 0.053 0.000 0.869 136 R HN 0.238 nan 8.270 nan 0.000 0.437 137 V N 0.938 120.864 119.914 0.020 0.000 2.427 137 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 137 V C 2.452 178.538 176.094 -0.013 0.000 1.051 137 V CA 1.975 64.283 62.300 0.012 0.000 1.048 137 V CB -0.597 31.238 31.823 0.021 0.000 0.666 137 V HN 0.371 nan 8.190 nan 0.000 0.456 138 R N 0.152 120.640 120.500 -0.020 0.000 2.091 138 R HA -0.206 4.134 4.340 -0.000 0.000 0.238 138 R C 2.054 178.309 176.300 -0.075 0.000 1.136 138 R CA 2.085 58.155 56.100 -0.050 0.000 0.959 138 R CB -0.365 29.909 30.300 -0.042 0.000 0.856 138 R HN 0.487 nan 8.270 nan 0.000 0.437 139 D N 0.572 120.947 120.400 -0.043 0.000 2.149 139 D HA -0.179 4.461 4.640 -0.000 0.000 0.198 139 D C 1.844 178.112 176.300 -0.053 0.000 0.990 139 D CA 0.861 54.839 54.000 -0.037 0.000 0.839 139 D CB -0.141 40.662 40.800 0.004 0.000 0.948 139 D HN 0.172 nan 8.370 nan 0.000 0.460 140 L N 0.843 122.042 121.223 -0.039 0.000 2.017 140 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 140 L C 2.542 179.273 176.870 -0.233 0.000 1.073 140 L CA 2.004 56.814 54.840 -0.050 0.000 0.745 140 L CB -1.009 41.046 42.059 -0.007 0.000 0.894 140 L HN 0.138 nan 8.230 nan 0.000 0.432 141 T N -4.791 109.577 114.554 -0.309 0.000 2.867 141 T HA -0.139 4.211 4.350 -0.000 0.000 0.268 141 T C 1.622 175.873 174.700 -0.749 0.000 1.057 141 T CA 1.091 62.770 62.100 -0.702 0.000 1.136 141 T CB -0.560 68.131 68.868 -0.295 0.000 0.874 141 T HN 0.239 nan 8.240 nan 0.000 0.466 142 D N 1.743 121.918 120.400 -0.374 0.000 2.350 142 D HA -0.036 4.604 4.640 -0.000 0.000 0.216 142 D C 2.424 178.584 176.300 -0.232 0.000 0.968 142 D CA 1.172 55.019 54.000 -0.255 0.000 0.894 142 D CB -0.174 40.537 40.800 -0.149 0.000 0.909 142 D HN 0.684 nan 8.370 nan 0.000 0.520 143 S N 0.229 115.760 115.700 -0.281 0.000 2.395 143 S HA -0.121 4.349 4.470 -0.000 0.000 0.225 143 S C 1.510 176.091 174.600 -0.031 0.000 1.027 143 S CA 0.276 58.410 58.200 -0.111 0.000 0.965 143 S CB -0.623 62.572 63.200 -0.009 0.000 0.812 143 S HN 0.319 nan 8.310 nan 0.000 0.482 144 F N 0.601 120.568 119.950 0.030 0.000 2.639 144 F HA 0.807 5.334 4.527 0.000 0.000 0.300 144 F C 0.764 176.589 175.800 0.041 0.000 1.109 144 F CA -0.681 57.339 58.000 0.033 0.000 1.335 144 F CB -0.074 38.946 39.000 0.033 0.000 1.014 144 F HN 0.457 nan 8.300 nan 0.000 0.537 145 G N -0.395 108.377 108.800 -0.047 0.000 2.367 145 G HA2 0.312 4.271 3.960 -0.000 0.000 0.272 145 G HA3 0.312 4.271 3.960 -0.000 0.000 0.272 145 G C -1.389 173.479 174.900 -0.054 0.000 1.271 145 G CA -0.545 44.568 45.100 0.021 0.000 0.893 145 G HN 0.142 nan 8.290 nan 0.000 0.485 146 S N -0.796 114.908 115.700 0.007 0.000 2.693 146 S HA 0.820 5.290 4.470 -0.000 0.000 0.276 146 S C -0.304 174.265 174.600 -0.052 0.000 1.192 146 S CA -0.117 58.047 58.200 -0.060 0.000 0.994 146 S CB 1.503 64.663 63.200 -0.066 0.000 1.012 146 S HN 0.779 nan 8.310 nan 0.000 0.550 147 T N 1.771 116.210 114.554 -0.193 0.000 2.886 147 T HA 0.557 4.907 4.350 -0.000 0.000 0.292 147 T C -1.347 173.188 174.700 -0.276 0.000 1.012 147 T CA -0.284 61.743 62.100 -0.121 0.000 0.982 147 T CB 0.464 69.257 68.868 -0.124 0.000 1.018 147 T HN 0.351 nan 8.240 nan 0.000 0.451 148 F N 1.903 121.813 119.950 -0.068 0.000 2.467 148 F HA 0.369 4.896 4.527 -0.000 0.000 0.336 148 F C 0.354 176.078 175.800 -0.128 0.000 1.123 148 F CA -1.081 56.872 58.000 -0.079 0.000 0.964 148 F CB 1.395 40.365 39.000 -0.049 0.000 1.136 148 F HN 0.447 nan 8.300 nan 0.000 0.447 149 D N 4.374 124.815 120.400 0.069 0.000 2.374 149 D HA 0.356 4.996 4.640 -0.000 0.000 0.240 149 D C -0.933 175.411 176.300 0.074 0.000 1.229 149 D CA 0.255 54.286 54.000 0.051 0.000 0.895 149 D CB 0.243 41.060 40.800 0.028 0.000 1.046 149 D HN 0.287 nan 8.370 nan 0.000 0.498 150 I N 2.593 123.208 120.570 0.074 0.000 2.465 150 I HA 0.200 4.370 4.170 -0.000 0.000 0.291 150 I C 0.173 176.405 176.117 0.192 0.000 1.014 150 I CA -0.511 60.842 61.300 0.087 0.000 1.093 150 I CB 2.040 39.955 38.000 -0.141 0.000 1.267 150 I HN 0.213 nan 8.210 nan 0.000 0.431 151 S N 4.123 119.906 115.700 0.139 0.000 2.558 151 S HA -0.025 4.445 4.470 -0.000 0.000 0.288 151 S C 1.305 176.012 174.600 0.178 0.000 1.318 151 S CA -0.150 58.117 58.200 0.112 0.000 1.056 151 S CB 0.500 63.746 63.200 0.077 0.000 0.853 151 S HN 0.737 nan 8.310 nan 0.000 0.505 152 E N 2.260 122.481 120.200 0.036 0.000 2.268 152 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 152 E C 1.840 178.476 176.600 0.060 0.000 0.995 152 E CA 1.019 57.369 56.400 -0.083 0.000 0.836 152 E CB -0.035 29.506 29.700 -0.265 0.000 0.763 152 E HN 0.708 nan 8.360 nan 0.000 0.491 153 K N -0.079 120.359 120.400 0.063 0.000 2.360 153 K HA -0.137 4.183 4.320 -0.000 0.000 0.201 153 K C 0.603 177.270 176.600 0.112 0.000 1.046 153 K CA 1.519 57.846 56.287 0.068 0.000 0.945 153 K CB 0.201 32.727 32.500 0.044 0.000 0.750 153 K HN 0.002 nan 8.250 nan 0.000 0.464 154 D N -0.339 120.163 120.400 0.171 0.000 2.395 154 D HA 0.068 4.708 4.640 -0.000 0.000 0.213 154 D C 0.775 177.208 176.300 0.221 0.000 1.110 154 D CA -0.081 54.019 54.000 0.166 0.000 0.835 154 D CB 0.058 40.939 40.800 0.135 0.000 0.965 154 D HN 0.097 nan 8.370 nan 0.000 0.505 155 F N 1.668 121.640 119.950 0.036 0.000 2.234 155 F HA -0.110 4.417 4.527 -0.000 0.000 0.299 155 F C 1.940 177.793 175.800 0.088 0.000 1.087 155 F CA 1.016 59.045 58.000 0.048 0.000 1.340 155 F CB 0.125 39.126 39.000 0.002 0.000 1.031 155 F HN -0.134 nan 8.300 nan 0.000 0.500 156 D N -0.910 119.617 120.400 0.211 0.000 2.097 156 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 156 D C 2.310 178.661 176.300 0.085 0.000 0.984 156 D CA 1.760 55.835 54.000 0.127 0.000 0.826 156 D CB -0.650 40.205 40.800 0.091 0.000 0.973 156 D HN 0.152 nan 8.370 nan 0.000 0.460 157 T N 0.317 114.919 114.554 0.080 0.000 2.746 157 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 157 T C 1.782 176.488 174.700 0.011 0.000 1.039 157 T CA 0.645 62.768 62.100 0.039 0.000 1.142 157 T CB -0.503 68.388 68.868 0.038 0.000 0.866 157 T HN 0.128 nan 8.240 nan 0.000 0.444 158 F N 1.954 121.827 119.950 -0.128 0.000 2.134 158 F HA -0.169 4.358 4.527 -0.000 0.000 0.299 158 F C 2.486 178.163 175.800 -0.205 0.000 1.097 158 F CA 1.272 59.137 58.000 -0.225 0.000 1.264 158 F CB -0.645 38.133 39.000 -0.370 0.000 1.001 158 F HN 0.065 nan 8.300 nan 0.000 0.479 159 T N 0.393 114.996 114.554 0.082 0.000 2.685 159 T HA -0.293 4.057 4.350 -0.000 0.000 0.268 159 T C 2.116 176.778 174.700 -0.064 0.000 1.034 159 T CA 1.568 63.684 62.100 0.027 0.000 1.149 159 T CB -0.793 68.113 68.868 0.064 0.000 0.860 159 T HN 0.404 nan 8.240 nan 0.000 0.449 160 A N 0.879 123.666 122.820 -0.056 0.000 1.872 160 A HA 0.132 4.452 4.320 -0.000 0.000 0.214 160 A C 2.316 179.820 177.584 -0.133 0.000 1.187 160 A CA 0.951 52.962 52.037 -0.043 0.000 0.614 160 A CB -0.701 18.309 19.000 0.017 0.000 0.826 160 A HN 0.466 nan 8.150 nan 0.000 0.442 161 L N -1.420 119.664 121.223 -0.230 0.000 2.141 161 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 161 L C 2.710 179.314 176.870 -0.444 0.000 1.094 161 L CA 1.188 55.835 54.840 -0.323 0.000 0.763 161 L CB -0.284 41.538 42.059 -0.396 0.000 0.908 161 L HN 0.489 nan 8.230 nan 0.000 0.437 162 A N -1.049 121.423 122.820 -0.580 0.000 1.997 162 A HA 0.277 4.597 4.320 -0.000 0.000 0.198 162 A C 2.177 179.574 177.584 -0.312 0.000 1.449 162 A CA 0.643 52.339 52.037 -0.568 0.000 0.908 162 A CB -0.579 17.799 19.000 -1.036 0.000 0.984 162 A HN 0.288 nan 8.150 nan 0.000 0.487 163 G N -0.465 108.197 108.800 -0.230 0.000 2.395 163 G HA2 0.032 3.992 3.960 -0.000 0.000 0.214 163 G HA3 0.032 3.992 3.960 -0.000 0.000 0.214 163 G C 1.647 176.439 174.900 -0.180 0.000 1.177 163 G CA 1.443 46.468 45.100 -0.124 0.000 0.794 163 G HN 0.428 nan 8.290 nan 0.000 0.532 164 S N 0.784 116.335 115.700 -0.248 0.000 2.439 164 S HA -0.041 4.429 4.470 -0.000 0.000 0.224 164 S C 2.669 176.808 174.600 -0.768 0.000 1.029 164 S CA 1.125 59.074 58.200 -0.418 0.000 0.946 164 S CB -0.027 62.971 63.200 -0.336 0.000 0.797 164 S HN 0.572 nan 8.310 nan 0.000 0.504 165 S N 2.327 117.678 115.700 -0.582 0.000 2.419 165 S HA 0.018 4.488 4.470 -0.000 0.000 0.233 165 S C -0.986 173.348 174.600 -0.443 0.000 1.016 165 S CA 0.721 58.596 58.200 -0.541 0.000 0.974 165 S CB -1.685 61.363 63.200 -0.252 0.000 0.786 165 S HN 0.284 nan 8.310 nan 0.000 0.492 166 P HA -0.070 nan 4.420 nan 0.000 0.217 166 P C 1.697 178.766 177.300 -0.384 0.000 1.151 166 P CA 1.903 64.753 63.100 -0.416 0.000 0.849 166 P CB -0.311 31.253 31.700 -0.226 0.000 0.787 167 A N -1.798 120.882 122.820 -0.234 0.000 1.969 167 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 167 A C 1.781 179.423 177.584 0.096 0.000 1.169 167 A CA 1.308 53.342 52.037 -0.004 0.000 0.635 167 A CB -1.649 17.317 19.000 -0.056 0.000 0.810 167 A HN 0.130 nan 8.150 nan 0.000 0.445 168 Y N -0.348 119.934 120.300 -0.031 0.000 2.314 168 Y HA 0.029 4.579 4.550 -0.000 0.000 0.293 168 Y C 2.062 177.948 175.900 -0.024 0.000 1.129 168 Y CA 0.049 58.135 58.100 -0.024 0.000 1.201 168 Y CB -0.953 37.469 38.460 -0.063 0.000 0.999 168 Y HN 0.221 nan 8.280 nan 0.000 0.541 169 I N -1.320 119.242 120.570 -0.013 0.000 2.252 169 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 169 I C 1.922 178.040 176.117 0.002 0.000 1.102 169 I CA 1.322 62.567 61.300 -0.092 0.000 1.385 169 I CB -0.524 37.289 38.000 -0.312 0.000 1.064 169 I HN 0.049 nan 8.210 nan 0.000 0.414 170 Y N -0.100 120.253 120.300 0.088 0.000 2.224 170 Y HA -0.216 4.334 4.550 0.000 0.000 0.289 170 Y C 2.289 178.245 175.900 0.093 0.000 1.146 170 Y CA 0.882 59.026 58.100 0.073 0.000 1.182 170 Y CB -0.857 37.624 38.460 0.034 0.000 0.983 170 Y HN 0.090 nan 8.280 nan 0.000 0.524 171 L N -1.038 120.344 121.223 0.265 0.000 2.046 171 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 171 L C 2.245 179.225 176.870 0.182 0.000 1.077 171 L CA 1.501 56.459 54.840 0.196 0.000 0.747 171 L CB -0.912 41.258 42.059 0.185 0.000 0.896 171 L HN 0.194 nan 8.230 nan 0.000 0.432 172 F N -0.246 119.740 119.950 0.059 0.000 2.102 172 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 172 F C 2.231 178.049 175.800 0.031 0.000 1.105 172 F CA 1.722 59.739 58.000 0.028 0.000 1.239 172 F CB -0.225 38.779 39.000 0.007 0.000 0.991 172 F HN 0.025 nan 8.300 nan 0.000 0.474 173 I N 0.189 120.839 120.570 0.133 0.000 2.163 173 I HA -0.284 3.886 4.170 -0.000 0.000 0.243 173 I C 2.386 178.494 176.117 -0.016 0.000 1.085 173 I CA 1.804 63.128 61.300 0.040 0.000 1.347 173 I CB -0.505 37.592 38.000 0.162 0.000 1.044 173 I HN 0.171 nan 8.210 nan 0.000 0.408 174 E N 1.434 121.657 120.200 0.037 0.000 2.110 174 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 174 E C 2.055 178.631 176.600 -0.040 0.000 0.988 174 E CA 1.710 58.116 56.400 0.010 0.000 0.804 174 E CB -0.145 29.580 29.700 0.042 0.000 0.745 174 E HN 0.432 nan 8.360 nan 0.000 0.458 175 A N 0.333 123.109 122.820 -0.074 0.000 1.930 175 A HA -0.093 4.226 4.320 -0.000 0.000 0.217 175 A C 2.301 179.788 177.584 -0.161 0.000 1.175 175 A CA 1.312 53.283 52.037 -0.110 0.000 0.627 175 A CB -0.672 18.255 19.000 -0.122 0.000 0.815 175 A HN 0.342 nan 8.150 nan 0.000 0.443 176 L N -0.792 120.282 121.223 -0.249 0.000 2.017 176 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 176 L C 3.119 179.916 176.870 -0.122 0.000 1.073 176 L CA 1.148 55.852 54.840 -0.227 0.000 0.745 176 L CB -0.531 41.354 42.059 -0.289 0.000 0.894 176 L HN 0.438 nan 8.230 nan 0.000 0.432 177 A N -0.403 122.363 122.820 -0.090 0.000 1.902 177 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 177 A C 2.331 179.888 177.584 -0.045 0.000 1.181 177 A CA 1.379 53.385 52.037 -0.053 0.000 0.623 177 A CB -0.321 18.659 19.000 -0.033 0.000 0.818 177 A HN 0.212 nan 8.150 nan 0.000 0.443 178 K N -0.212 120.160 120.400 -0.047 0.000 2.103 178 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 178 K C 2.256 178.832 176.600 -0.040 0.000 1.048 178 K CA 1.259 57.523 56.287 -0.037 0.000 0.930 178 K CB -0.485 31.995 32.500 -0.033 0.000 0.716 178 K HN 0.471 nan 8.250 nan 0.000 0.444 179 A N 1.008 123.796 122.820 -0.054 0.000 1.930 179 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 179 A C 2.449 180.009 177.584 -0.040 0.000 1.175 179 A CA 1.925 53.932 52.037 -0.050 0.000 0.627 179 A CB -0.957 18.003 19.000 -0.067 0.000 0.815 179 A HN 0.393 nan 8.150 nan 0.000 0.443 180 G N -0.339 108.436 108.800 -0.042 0.000 2.421 180 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.216 180 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.216 180 G C 1.514 176.400 174.900 -0.024 0.000 1.171 180 G CA 1.340 46.421 45.100 -0.032 0.000 0.775 180 G HN 0.322 nan 8.290 nan 0.000 0.543 181 V N 0.973 120.872 119.914 -0.024 0.000 2.343 181 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 181 V C 2.649 178.733 176.094 -0.017 0.000 1.051 181 V CA 2.292 64.581 62.300 -0.019 0.000 1.036 181 V CB -0.523 31.289 31.823 -0.018 0.000 0.654 181 V HN 0.444 nan 8.190 nan 0.000 0.451 182 K N 0.329 120.717 120.400 -0.019 0.000 2.074 182 K HA -0.212 4.107 4.320 -0.000 0.000 0.209 182 K C 1.515 178.106 176.600 -0.015 0.000 1.048 182 K CA 1.867 58.144 56.287 -0.017 0.000 0.926 182 K CB -0.142 32.346 32.500 -0.019 0.000 0.713 182 K HN 0.467 nan 8.250 nan 0.000 0.444 183 N N -0.901 117.790 118.700 -0.016 0.000 2.251 183 N HA 0.061 4.801 4.740 -0.000 0.000 0.217 183 N C 0.264 175.767 175.510 -0.012 0.000 1.124 183 N CA 0.855 53.896 53.050 -0.014 0.000 0.843 183 N CB 1.467 39.945 38.487 -0.016 0.000 1.024 183 N HN 0.477 nan 8.380 nan 0.000 0.501 184 G N 0.788 109.581 108.800 -0.012 0.000 2.184 184 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.206 184 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.206 184 G C -0.039 174.855 174.900 -0.010 0.000 0.995 184 G CA -0.515 44.579 45.100 -0.010 0.000 0.651 184 G HN 0.251 nan 8.290 nan 0.000 0.511 185 I N 2.123 122.686 120.570 -0.012 0.000 2.336 185 I HA 0.308 4.478 4.170 -0.000 0.000 0.292 185 I C -1.983 174.127 176.117 -0.012 0.000 0.991 185 I CA -2.368 58.925 61.300 -0.012 0.000 1.227 185 I CB 1.698 39.690 38.000 -0.013 0.000 1.366 185 I HN -0.165 nan 8.210 nan 0.000 0.466 186 P HA -0.064 nan 4.420 nan 0.000 0.264 186 P C 0.398 177.691 177.300 -0.012 0.000 1.179 186 P CA 0.010 63.104 63.100 -0.010 0.000 0.763 186 P CB 0.693 32.388 31.700 -0.009 0.000 0.806 187 K N 4.119 124.512 120.400 -0.013 0.000 2.044 187 K HA -0.222 4.098 4.320 -0.000 0.000 0.210 187 K C 1.822 178.414 176.600 -0.013 0.000 1.049 187 K CA 2.315 58.593 56.287 -0.014 0.000 0.927 187 K CB -1.079 31.413 32.500 -0.014 0.000 0.713 187 K HN 0.427 nan 8.250 nan 0.000 0.443 188 A N 0.554 123.367 122.820 -0.011 0.000 1.902 188 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 188 A C 2.094 179.673 177.584 -0.008 0.000 1.181 188 A CA 2.040 54.071 52.037 -0.010 0.000 0.623 188 A CB -0.643 18.351 19.000 -0.009 0.000 0.818 188 A HN 0.335 nan 8.150 nan 0.000 0.443 189 K N 0.392 120.787 120.400 -0.008 0.000 2.026 189 K HA -0.013 4.307 4.320 -0.000 0.000 0.208 189 K C 1.997 178.592 176.600 -0.008 0.000 1.048 189 K CA 1.856 58.139 56.287 -0.007 0.000 0.929 189 K CB -0.752 31.744 32.500 -0.007 0.000 0.713 189 K HN 0.322 nan 8.250 nan 0.000 0.439 190 A N 0.273 123.086 122.820 -0.011 0.000 1.898 190 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 190 A C 2.086 179.662 177.584 -0.014 0.000 1.181 190 A CA 1.401 53.428 52.037 -0.016 0.000 0.620 190 A CB -0.630 18.357 19.000 -0.021 0.000 0.819 190 A HN 0.307 nan 8.150 nan 0.000 0.442 191 L N 0.080 121.296 121.223 -0.011 0.000 2.083 191 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 191 L C 2.325 179.198 176.870 0.004 0.000 1.083 191 L CA 2.286 57.123 54.840 -0.004 0.000 0.752 191 L CB -0.727 41.330 42.059 -0.004 0.000 0.899 191 L HN 0.647 nan 8.230 nan 0.000 0.433 192 E N -0.385 119.816 120.200 0.001 0.000 2.031 192 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 192 E C 2.321 178.924 176.600 0.005 0.000 0.994 192 E CA 1.532 57.935 56.400 0.004 0.000 0.800 192 E CB -0.141 29.560 29.700 0.002 0.000 0.752 192 E HN 0.516 nan 8.360 nan 0.000 0.447 193 I N 0.970 121.540 120.570 0.000 0.000 2.127 193 I HA -0.269 3.901 4.170 -0.000 0.000 0.241 193 I C 2.749 178.867 176.117 0.001 0.000 1.075 193 I CA 1.412 62.712 61.300 -0.000 0.000 1.334 193 I CB -0.447 37.550 38.000 -0.005 0.000 1.040 193 I HN 0.187 nan 8.210 nan 0.000 0.405 194 V N -0.433 119.480 119.914 -0.002 0.000 2.453 194 V HA -0.198 3.922 4.120 -0.000 0.000 0.247 194 V C 2.309 178.414 176.094 0.019 0.000 1.048 194 V CA 2.437 64.736 62.300 -0.001 0.000 1.049 194 V CB -0.585 31.223 31.823 -0.026 0.000 0.672 194 V HN 0.423 nan 8.190 nan 0.000 0.457 195 T N 0.380 114.949 114.554 0.027 0.000 2.720 195 T HA -0.243 4.107 4.350 -0.000 0.000 0.268 195 T C 1.942 176.661 174.700 0.031 0.000 1.037 195 T CA 2.349 64.474 62.100 0.043 0.000 1.144 195 T CB -0.344 68.553 68.868 0.048 0.000 0.864 195 T HN 0.652 nan 8.240 nan 0.000 0.444 196 Q N 0.205 120.017 119.800 0.021 0.000 2.119 196 Q HA -0.075 4.265 4.340 -0.000 0.000 0.201 196 Q C 2.593 178.598 176.000 0.010 0.000 0.972 196 Q CA 1.415 57.227 55.803 0.015 0.000 0.847 196 Q CB -0.279 28.466 28.738 0.011 0.000 0.903 196 Q HN 0.463 nan 8.270 nan 0.000 0.433 197 T N 0.317 114.877 114.554 0.010 0.000 2.821 197 T HA -0.083 4.267 4.350 -0.000 0.000 0.267 197 T C 1.988 176.690 174.700 0.004 0.000 1.046 197 T CA 0.950 63.054 62.100 0.006 0.000 1.139 197 T CB -0.088 68.784 68.868 0.007 0.000 0.871 197 T HN 0.039 nan 8.240 nan 0.000 0.454 198 V N 1.398 121.323 119.914 0.018 0.000 2.358 198 V HA -0.083 4.037 4.120 -0.000 0.000 0.246 198 V C 2.409 178.498 176.094 -0.009 0.000 1.047 198 V CA 1.071 63.383 62.300 0.019 0.000 1.035 198 V CB -0.591 31.262 31.823 0.051 0.000 0.658 198 V HN 0.299 nan 8.190 nan 0.000 0.452 199 L N 0.756 121.978 121.223 -0.001 0.000 1.989 199 L HA -0.132 4.208 4.340 -0.000 0.000 0.211 199 L C 2.536 179.393 176.870 -0.021 0.000 1.071 199 L CA 2.504 57.339 54.840 -0.007 0.000 0.749 199 L CB -1.340 40.724 42.059 0.007 0.000 0.890 199 L HN 0.286 nan 8.230 nan 0.000 0.431 200 A N -1.947 120.862 122.820 -0.018 0.000 1.902 200 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 200 A C 2.412 179.961 177.584 -0.059 0.000 1.181 200 A CA 1.959 53.981 52.037 -0.025 0.000 0.623 200 A CB -0.784 18.209 19.000 -0.012 0.000 0.818 200 A HN 0.507 nan 8.150 nan 0.000 0.443 201 S N -0.058 115.596 115.700 -0.077 0.000 2.356 201 S HA -0.031 4.439 4.470 -0.000 0.000 0.223 201 S C 2.348 176.829 174.600 -0.198 0.000 1.032 201 S CA 1.181 59.291 58.200 -0.150 0.000 1.005 201 S CB -0.527 62.598 63.200 -0.126 0.000 0.867 201 S HN 0.804 nan 8.310 nan 0.000 0.449 202 A N 1.062 123.803 122.820 -0.132 0.000 1.908 202 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 202 A C 2.302 179.824 177.584 -0.103 0.000 1.181 202 A CA 2.063 54.026 52.037 -0.123 0.000 0.627 202 A CB -1.059 17.891 19.000 -0.083 0.000 0.818 202 A HN 0.483 nan 8.150 nan 0.000 0.445 203 S N -0.481 115.175 115.700 -0.073 0.000 2.383 203 S HA -0.191 4.279 4.470 -0.000 0.000 0.227 203 S C 1.956 176.530 174.600 -0.043 0.000 1.026 203 S CA 1.541 59.715 58.200 -0.043 0.000 0.981 203 S CB -0.644 62.543 63.200 -0.021 0.000 0.818 203 S HN 0.752 nan 8.310 nan 0.000 0.472 204 N N -0.116 118.536 118.700 -0.079 0.000 2.084 204 N HA -0.121 4.619 4.740 -0.000 0.000 0.190 204 N C 1.881 177.336 175.510 -0.091 0.000 1.030 204 N CA 1.288 54.304 53.050 -0.058 0.000 0.849 204 N CB -0.225 38.209 38.487 -0.089 0.000 1.012 204 N HN 0.330 nan 8.380 nan 0.000 0.423 205 L N 2.161 123.202 121.223 -0.303 0.000 1.989 205 L HA -0.174 4.166 4.340 -0.000 0.000 0.211 205 L C 2.301 179.165 176.870 -0.009 0.000 1.071 205 L CA 1.819 56.522 54.840 -0.230 0.000 0.749 205 L CB -0.854 41.026 42.059 -0.298 0.000 0.890 205 L HN 0.086 nan 8.230 nan 0.000 0.431 206 K N -0.996 119.387 120.400 -0.029 0.000 2.015 206 K HA -0.230 4.090 4.320 -0.000 0.000 0.216 206 K C 1.722 178.346 176.600 0.039 0.000 1.052 206 K CA 2.396 58.688 56.287 0.009 0.000 0.937 206 K CB -0.471 32.029 32.500 -0.000 0.000 0.719 206 K HN 0.618 nan 8.250 nan 0.000 0.446 207 T N -1.815 112.766 114.554 0.045 0.000 3.148 207 T HA 0.075 4.425 4.350 -0.000 0.000 0.253 207 T C 0.712 175.462 174.700 0.084 0.000 1.134 207 T CA 0.020 62.154 62.100 0.055 0.000 1.051 207 T CB 0.185 69.079 68.868 0.044 0.000 0.959 207 T HN 0.118 nan 8.240 nan 0.000 0.525 208 S N 0.661 116.439 115.700 0.130 0.000 2.638 208 S HA 0.507 4.977 4.470 -0.000 0.000 0.298 208 S C 1.233 175.907 174.600 0.123 0.000 1.111 208 S CA -0.203 58.093 58.200 0.160 0.000 1.027 208 S CB 1.714 65.116 63.200 0.338 0.000 1.064 208 S HN 0.394 nan 8.310 nan 0.000 0.525 209 S N 2.048 117.792 115.700 0.073 0.000 2.548 209 S HA 0.183 4.653 4.470 -0.000 0.000 0.215 209 S C 0.391 175.019 174.600 0.046 0.000 0.976 209 S CA -0.267 57.964 58.200 0.052 0.000 0.908 209 S CB -0.139 63.075 63.200 0.023 0.000 0.781 209 S HN 0.702 nan 8.310 nan 0.000 0.519 210 Q N 2.928 122.749 119.800 0.035 0.000 2.373 210 Q HA 0.270 4.610 4.340 -0.000 0.000 0.255 210 Q C 0.418 176.506 176.000 0.147 0.000 0.980 210 Q CA 0.131 55.916 55.803 -0.030 0.000 0.882 210 Q CB 1.322 29.804 28.738 -0.426 0.000 1.249 210 Q HN 0.637 nan 8.270 nan 0.000 0.438 211 S N 1.359 117.130 115.700 0.118 0.000 2.632 211 S HA 0.255 4.725 4.470 -0.000 0.000 0.267 211 S C -1.832 172.929 174.600 0.268 0.000 1.276 211 S CA -1.187 57.112 58.200 0.165 0.000 0.998 211 S CB 0.851 64.124 63.200 0.122 0.000 0.953 211 S HN 0.275 nan 8.310 nan 0.000 0.547 212 P HA -0.174 nan 4.420 nan 0.000 0.216 212 P C 1.300 178.641 177.300 0.069 0.000 1.154 212 P CA 1.527 64.681 63.100 0.091 0.000 0.865 212 P CB -0.149 31.505 31.700 -0.076 0.000 0.789 213 H N -0.964 118.167 119.070 0.102 0.000 2.457 213 H HA -0.069 4.487 4.556 -0.000 0.000 0.294 213 H C 1.500 176.867 175.328 0.065 0.000 1.064 213 H CA 1.212 57.303 56.048 0.072 0.000 1.330 213 H CB -0.513 29.271 29.762 0.037 0.000 1.395 213 H HN 0.166 nan 8.280 nan 0.000 0.541 214 D N 0.414 120.909 120.400 0.159 0.000 2.092 214 D HA -0.142 4.498 4.640 -0.000 0.000 0.193 214 D C 2.118 178.407 176.300 -0.018 0.000 0.994 214 D CA 0.829 54.842 54.000 0.021 0.000 0.828 214 D CB -0.607 40.145 40.800 -0.080 0.000 0.963 214 D HN 0.235 nan 8.370 nan 0.000 0.450 215 F N 1.053 121.014 119.950 0.018 0.000 2.095 215 F HA -0.136 4.391 4.527 0.000 0.000 0.298 215 F C 2.517 178.322 175.800 0.008 0.000 1.104 215 F CA 0.726 58.729 58.000 0.005 0.000 1.232 215 F CB -0.514 38.480 39.000 -0.011 0.000 0.987 215 F HN -0.065 nan 8.300 nan 0.000 0.475 216 I N -0.143 120.544 120.570 0.195 0.000 2.151 216 I HA -0.338 3.832 4.170 -0.000 0.000 0.243 216 I C 2.058 178.236 176.117 0.103 0.000 1.080 216 I CA 1.487 62.859 61.300 0.120 0.000 1.339 216 I CB -0.538 37.511 38.000 0.081 0.000 1.039 216 I HN 0.094 nan 8.210 nan 0.000 0.409 217 D N 0.973 121.431 120.400 0.095 0.000 2.123 217 D HA -0.165 4.475 4.640 -0.000 0.000 0.196 217 D C 2.258 178.578 176.300 0.034 0.000 0.992 217 D CA 1.637 55.671 54.000 0.057 0.000 0.833 217 D CB -0.195 40.627 40.800 0.037 0.000 0.954 217 D HN 0.384 nan 8.370 nan 0.000 0.455 218 A N 0.486 123.319 122.820 0.022 0.000 1.902 218 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 218 A C 2.339 179.947 177.584 0.040 0.000 1.181 218 A CA 0.965 53.007 52.037 0.007 0.000 0.623 218 A CB -0.592 18.385 19.000 -0.039 0.000 0.818 218 A HN 0.219 nan 8.150 nan 0.000 0.443 219 I N -0.789 119.824 120.570 0.072 0.000 2.584 219 I HA -0.105 4.065 4.170 -0.000 0.000 0.255 219 I C 0.366 176.513 176.117 0.050 0.000 1.145 219 I CA 0.044 61.386 61.300 0.070 0.000 1.462 219 I CB -0.174 37.880 38.000 0.090 0.000 1.102 219 I HN 0.139 nan 8.210 nan 0.000 0.433 220 C N 2.922 122.251 119.300 0.049 0.000 2.428 220 C HA 0.186 4.646 4.460 -0.000 0.000 0.362 220 C C 1.038 176.045 174.990 0.029 0.000 1.114 220 C CA -0.694 58.348 59.018 0.040 0.000 1.473 220 C CB -1.873 25.893 27.740 0.044 0.000 2.003 220 C HN 0.302 nan 8.230 nan 0.000 0.526 221 S N 5.111 120.826 115.700 0.025 0.000 2.564 221 S HA 0.250 4.720 4.470 -0.000 0.000 0.278 221 S C -2.317 172.293 174.600 0.017 0.000 1.333 221 S CA -0.767 57.445 58.200 0.019 0.000 1.048 221 S CB 0.140 63.350 63.200 0.017 0.000 0.900 221 S HN 0.509 nan 8.310 nan 0.000 0.505 222 P HA 0.209 nan 4.420 nan 0.000 0.264 222 P C 0.917 178.224 177.300 0.011 0.000 1.193 222 P CA 0.719 63.827 63.100 0.012 0.000 0.763 222 P CB 0.008 31.713 31.700 0.009 0.000 0.810 223 G N 2.121 110.928 108.800 0.011 0.000 2.203 223 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.263 223 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.263 223 G C 0.603 175.510 174.900 0.011 0.000 1.012 223 G CA 0.036 45.142 45.100 0.010 0.000 0.749 223 G HN 0.884 nan 8.290 nan 0.000 0.512 224 G N -1.590 107.218 108.800 0.013 0.000 2.568 224 G HA2 0.642 4.602 3.960 -0.000 0.000 0.293 224 G HA3 0.642 4.602 3.960 -0.000 0.000 0.293 224 G C 1.230 176.139 174.900 0.014 0.000 1.347 224 G CA 0.838 45.946 45.100 0.014 0.000 1.039 224 G HN 1.015 nan 8.290 nan 0.000 0.523 225 T N -3.595 110.967 114.554 0.014 0.000 2.942 225 T HA -0.062 4.288 4.350 -0.000 0.000 0.265 225 T C 2.130 176.840 174.700 0.017 0.000 1.062 225 T CA 2.003 64.111 62.100 0.013 0.000 1.139 225 T CB -0.479 68.395 68.868 0.011 0.000 0.883 225 T HN 0.283 nan 8.240 nan 0.000 0.468 226 T N 1.977 116.544 114.554 0.021 0.000 2.777 226 T HA 0.083 4.433 4.350 -0.000 0.000 0.266 226 T C 1.760 176.477 174.700 0.029 0.000 1.040 226 T CA 1.059 63.175 62.100 0.027 0.000 1.141 226 T CB -0.439 68.449 68.868 0.033 0.000 0.868 226 T HN 0.298 nan 8.240 nan 0.000 0.444 227 I N 1.692 122.279 120.570 0.028 0.000 2.286 227 I HA -0.026 4.144 4.170 -0.000 0.000 0.248 227 I C 2.432 178.564 176.117 0.025 0.000 1.115 227 I CA 0.775 62.093 61.300 0.029 0.000 1.392 227 I CB -0.675 37.341 38.000 0.027 0.000 1.065 227 I HN 0.170 nan 8.210 nan 0.000 0.418 228 A N 0.144 122.976 122.820 0.020 0.000 1.902 228 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 228 A C 2.432 180.027 177.584 0.018 0.000 1.181 228 A CA 1.615 53.662 52.037 0.017 0.000 0.623 228 A CB -1.681 17.326 19.000 0.012 0.000 0.818 228 A HN 0.484 nan 8.150 nan 0.000 0.443 229 G N -0.596 108.216 108.800 0.019 0.000 2.408 229 G HA2 0.101 4.061 3.960 -0.000 0.000 0.217 229 G HA3 0.101 4.061 3.960 -0.000 0.000 0.217 229 G C 0.854 175.772 174.900 0.029 0.000 1.150 229 G CA 0.847 45.960 45.100 0.021 0.000 0.776 229 G HN 0.455 nan 8.290 nan 0.000 0.542 233 L N 1.570 122.813 121.223 0.033 0.000 2.013 233 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 233 L C 2.077 178.968 176.870 0.035 0.000 1.073 233 L CA 1.835 56.701 54.840 0.042 0.000 0.753 233 L CB -0.441 41.653 42.059 0.058 0.000 0.890 233 L HN 0.223 nan 8.230 nan 0.000 0.432 234 E N -0.103 120.117 120.200 0.033 0.000 2.051 234 E HA -0.248 4.102 4.350 -0.000 0.000 0.192 234 E C 2.172 178.784 176.600 0.020 0.000 0.991 234 E CA 1.086 57.503 56.400 0.028 0.000 0.799 234 E CB -0.309 29.409 29.700 0.030 0.000 0.748 234 E HN 0.377 nan 8.360 nan 0.000 0.449 235 R N 0.617 121.128 120.500 0.018 0.000 2.105 235 R HA -0.098 4.242 4.340 -0.000 0.000 0.239 235 R C 2.176 178.482 176.300 0.011 0.000 1.135 235 R CA 1.091 57.199 56.100 0.013 0.000 0.967 235 R CB -0.139 30.168 30.300 0.011 0.000 0.861 235 R HN 0.142 nan 8.270 nan 0.000 0.442 236 L N -0.560 120.671 121.223 0.013 0.000 2.592 236 L HA 0.250 4.590 4.340 -0.000 0.000 0.227 236 L C 0.831 177.707 176.870 0.011 0.000 1.127 236 L CA 0.364 55.210 54.840 0.011 0.000 0.884 236 L CB 0.560 42.627 42.059 0.013 0.000 1.065 236 L HN 0.541 nan 8.230 nan 0.000 0.457 237 G N 0.942 109.749 108.800 0.012 0.000 2.248 237 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.263 237 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.263 237 G C 0.662 175.566 174.900 0.007 0.000 1.082 237 G CA 0.417 45.522 45.100 0.008 0.000 0.863 237 G HN 0.286 nan 8.290 nan 0.000 0.495 238 L N 0.114 121.348 121.223 0.018 0.000 1.997 238 L HA -0.081 4.259 4.340 -0.000 0.000 0.216 238 L C 2.811 179.676 176.870 -0.008 0.000 1.074 238 L CA 3.516 58.368 54.840 0.020 0.000 0.763 238 L CB -0.734 41.353 42.059 0.046 0.000 0.890 238 L HN 0.362 nan 8.230 nan 0.000 0.434 239 T N -0.100 114.449 114.554 -0.008 0.000 2.708 239 T HA -0.184 4.166 4.350 -0.000 0.000 0.266 239 T C 1.914 176.597 174.700 -0.028 0.000 1.037 239 T CA 1.470 63.557 62.100 -0.021 0.000 1.146 239 T CB -0.682 68.187 68.868 0.001 0.000 0.865 239 T HN 0.571 nan 8.240 nan 0.000 0.435 240 A N 1.288 124.097 122.820 -0.018 0.000 1.908 240 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 240 A C 2.566 180.127 177.584 -0.037 0.000 1.181 240 A CA 2.233 54.256 52.037 -0.023 0.000 0.627 240 A CB -1.353 17.638 19.000 -0.015 0.000 0.818 240 A HN 0.480 nan 8.150 nan 0.000 0.445 241 T N -0.393 114.139 114.554 -0.037 0.000 2.708 241 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 241 T C 1.898 176.545 174.700 -0.087 0.000 1.037 241 T CA 1.684 63.752 62.100 -0.052 0.000 1.146 241 T CB -0.433 68.415 68.868 -0.034 0.000 0.865 241 T HN 0.177 nan 8.240 nan 0.000 0.435 242 V N 1.139 121.000 119.914 -0.088 0.000 2.307 242 V HA -0.150 3.970 4.120 -0.000 0.000 0.245 242 V C 2.702 178.726 176.094 -0.117 0.000 1.045 242 V CA 1.982 64.208 62.300 -0.125 0.000 1.024 242 V CB -0.819 30.934 31.823 -0.117 0.000 0.651 242 V HN 0.505 nan 8.190 nan 0.000 0.449 243 S N -0.687 114.965 115.700 -0.080 0.000 2.368 243 S HA -0.219 4.251 4.470 -0.000 0.000 0.224 243 S C 2.315 176.876 174.600 -0.065 0.000 1.029 243 S CA 2.041 60.204 58.200 -0.063 0.000 0.988 243 S CB -0.386 62.788 63.200 -0.042 0.000 0.838 243 S HN 0.554 nan 8.310 nan 0.000 0.462 244 S N 0.584 116.244 115.700 -0.067 0.000 2.382 244 S HA -0.004 4.466 4.470 -0.000 0.000 0.228 244 S C 2.047 176.594 174.600 -0.089 0.000 1.027 244 S CA 1.373 59.535 58.200 -0.064 0.000 0.991 244 S CB -0.723 62.444 63.200 -0.055 0.000 0.823 244 S HN 0.699 nan 8.310 nan 0.000 0.469 245 A N 1.702 124.435 122.820 -0.145 0.000 1.930 245 A HA 0.024 4.344 4.320 -0.000 0.000 0.217 245 A C 2.062 179.541 177.584 -0.176 0.000 1.175 245 A CA 1.272 53.171 52.037 -0.230 0.000 0.627 245 A CB -0.593 18.140 19.000 -0.446 0.000 0.815 245 A HN 0.552 nan 8.150 nan 0.000 0.443 246 I N 0.594 121.092 120.570 -0.120 0.000 2.179 246 I HA -0.208 3.962 4.170 -0.000 0.000 0.242 246 I C 1.886 177.996 176.117 -0.012 0.000 1.088 246 I CA 1.659 62.944 61.300 -0.025 0.000 1.357 246 I CB -1.558 36.430 38.000 -0.020 0.000 1.051 246 I HN 0.278 nan 8.210 nan 0.000 0.409 247 D N 1.048 121.432 120.400 -0.027 0.000 2.133 247 D HA -0.201 4.439 4.640 -0.000 0.000 0.192 247 D C 2.205 178.500 176.300 -0.008 0.000 1.001 247 D CA 1.214 55.205 54.000 -0.015 0.000 0.844 247 D CB -0.149 40.638 40.800 -0.020 0.000 0.944 247 D HN 0.223 nan 8.370 nan 0.000 0.447 248 K N 0.018 120.407 120.400 -0.019 0.000 2.097 248 K HA -0.027 4.293 4.320 -0.000 0.000 0.205 248 K C 2.140 178.747 176.600 0.013 0.000 1.050 248 K CA 0.817 57.098 56.287 -0.010 0.000 0.938 248 K CB -0.469 32.016 32.500 -0.026 0.000 0.718 248 K HN 0.184 nan 8.250 nan 0.000 0.442 249 T N 2.036 116.608 114.554 0.030 0.000 2.708 249 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 249 T C 2.061 176.789 174.700 0.047 0.000 1.037 249 T CA 1.139 63.282 62.100 0.071 0.000 1.146 249 T CB -0.144 68.808 68.868 0.140 0.000 0.865 249 T HN 0.140 nan 8.240 nan 0.000 0.435 250 I N 1.242 121.832 120.570 0.034 0.000 2.202 250 I HA -0.147 4.023 4.170 -0.000 0.000 0.242 250 I C 2.346 178.477 176.117 0.023 0.000 1.091 250 I CA 1.123 62.440 61.300 0.029 0.000 1.368 250 I CB -0.443 37.571 38.000 0.023 0.000 1.058 250 I HN 0.107 nan 8.210 nan 0.000 0.410 251 D N 1.052 121.462 120.400 0.016 0.000 2.133 251 D HA -0.242 4.397 4.640 -0.000 0.000 0.195 251 D C 2.053 178.361 176.300 0.014 0.000 0.997 251 D CA 1.428 55.435 54.000 0.012 0.000 0.840 251 D CB -0.179 40.625 40.800 0.007 0.000 0.947 251 D HN 0.153 nan 8.370 nan 0.000 0.452 252 K N 0.872 121.283 120.400 0.017 0.000 2.062 252 K HA 0.046 4.366 4.320 -0.000 0.000 0.205 252 K C 1.838 178.447 176.600 0.014 0.000 1.051 252 K CA 1.319 57.616 56.287 0.017 0.000 0.941 252 K CB -0.445 32.069 32.500 0.023 0.000 0.719 252 K HN 0.004 nan 8.250 nan 0.000 0.440 253 A N 1.051 123.883 122.820 0.021 0.000 1.908 253 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 253 A C 1.967 179.560 177.584 0.015 0.000 1.181 253 A CA 1.966 54.015 52.037 0.020 0.000 0.627 253 A CB -0.492 18.530 19.000 0.036 0.000 0.818 253 A HN 0.379 nan 8.150 nan 0.000 0.445 254 K N 0.180 120.590 120.400 0.017 0.000 2.026 254 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 254 K C 2.355 178.960 176.600 0.007 0.000 1.048 254 K CA 1.748 58.044 56.287 0.014 0.000 0.929 254 K CB -0.239 32.270 32.500 0.014 0.000 0.713 254 K HN 0.659 nan 8.250 nan 0.000 0.439 255 S N 0.599 116.303 115.700 0.007 0.000 2.489 255 S HA 0.012 4.482 4.470 -0.000 0.000 0.228 255 S C 1.076 175.678 174.600 0.002 0.000 0.995 255 S CA 0.050 58.253 58.200 0.006 0.000 0.934 255 S CB -0.324 62.880 63.200 0.007 0.000 0.771 255 S HN 0.068 nan 8.310 nan 0.000 0.522 256 L N 0.000 121.220 121.223 -0.005 0.000 2.949 256 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 256 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 256 L CB 0.000 42.037 42.059 -0.037 0.000 0.961 256 L HN 0.000 nan 8.230 nan 0.000 0.502