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 2j5t_1_F DATA FIRST_RESID 3 DATA SEQUENCE DSQTLVVKLG TSVLTGGSRR LNRAHIVELV RQCAQLHAAG HRIVIVTSGA DATA SEQUENCE IAAGREHLGY PELPATIASK QLLAAVGQSR LIQLWEQLFS IYGIHVGQML DATA SEQUENCE LTRADMEDRE RFLNARDTLR ALLDNNVVPV INENDAVATA EIKVGDNDNL DATA SEQUENCE SALAAILAGA DKLLLLTDQK GLYTADPRSN PQAELIKDVY GIDDALRAIA DATA SEQUENCE XXXXXXXXXX XMSTKLQAAD VACRAGIDTI IAAGSKPGVI GDVMEGISVG DATA SEQUENCE TLFHAQATPL ENRKRWIFGA PPAGEITVDE GATAAILERG SSLLPKGIKS DATA SEQUENCE VTGNFSRGEV IRICNLEGRD IAHGVSRYNS DALRRIAGHH SQEIDAILGY DATA SEQUENCE EYGPVAVHRD DMITR 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.319 176.300 0.032 0.000 2.045 3 D CA 0.000 54.012 54.000 0.020 0.000 0.868 3 D CB 0.000 40.791 40.800 -0.015 0.000 0.688 4 S N 0.925 116.612 115.700 -0.022 0.000 2.474 4 S HA 0.486 4.956 4.470 0.000 0.000 0.276 4 S C -0.227 174.438 174.600 0.108 0.000 1.227 4 S CA -0.182 57.989 58.200 -0.048 0.000 1.050 4 S CB 0.627 63.759 63.200 -0.113 0.000 0.939 4 S HN 0.202 nan 8.310 nan 0.000 0.490 5 Q N 2.233 122.239 119.800 0.344 0.000 2.306 5 Q HA 0.505 4.845 4.340 0.000 0.000 0.269 5 Q C -0.809 175.275 176.000 0.141 0.000 1.053 5 Q CA -0.908 55.011 55.803 0.194 0.000 0.879 5 Q CB 2.031 30.830 28.738 0.101 0.000 1.344 5 Q HN 0.589 nan 8.270 nan 0.000 0.464 6 T N 1.573 116.158 114.554 0.052 0.000 2.807 6 T HA 0.542 4.892 4.350 0.000 0.000 0.279 6 T C -1.426 173.270 174.700 -0.007 0.000 0.993 6 T CA -0.513 61.602 62.100 0.024 0.000 0.970 6 T CB 0.820 69.695 68.868 0.013 0.000 0.950 6 T HN 0.284 nan 8.240 nan 0.000 0.441 7 L N 4.426 125.640 121.223 -0.015 0.000 2.409 7 L HA 0.705 5.045 4.340 0.000 0.000 0.272 7 L C -1.257 175.597 176.870 -0.027 0.000 0.980 7 L CA -0.665 54.156 54.840 -0.033 0.000 0.826 7 L CB 1.786 43.811 42.059 -0.056 0.000 1.268 7 L HN 0.434 nan 8.230 nan 0.000 0.407 8 V N 6.069 125.964 119.914 -0.032 0.000 2.333 8 V HA 0.419 4.539 4.120 0.000 0.000 0.274 8 V C -0.243 175.830 176.094 -0.035 0.000 1.028 8 V CA -0.562 61.715 62.300 -0.039 0.000 0.851 8 V CB 1.429 33.227 31.823 -0.042 0.000 1.000 8 V HN 0.535 nan 8.190 nan 0.000 0.456 9 V N 5.941 125.835 119.914 -0.032 0.000 2.333 9 V HA 0.382 4.502 4.120 0.000 0.000 0.274 9 V C 0.312 176.393 176.094 -0.021 0.000 1.028 9 V CA -0.692 61.599 62.300 -0.015 0.000 0.851 9 V CB 1.492 33.321 31.823 0.010 0.000 1.000 9 V HN 0.734 nan 8.190 nan 0.000 0.456 10 K N 5.899 126.293 120.400 -0.011 0.000 2.234 10 K HA 0.518 4.838 4.320 0.000 0.000 0.277 10 K C -1.372 175.248 176.600 0.033 0.000 1.038 10 K CA -0.519 55.766 56.287 -0.004 0.000 0.888 10 K CB 1.248 33.739 32.500 -0.014 0.000 1.091 10 K HN 0.567 nan 8.250 nan 0.000 0.467 11 L N 3.773 125.034 121.223 0.063 0.000 2.294 11 L HA 0.366 4.706 4.340 0.000 0.000 0.283 11 L C 0.904 177.837 176.870 0.106 0.000 1.015 11 L CA -0.687 54.221 54.840 0.115 0.000 0.831 11 L CB 1.662 43.851 42.059 0.218 0.000 1.217 11 L HN 0.720 nan 8.230 nan 0.000 0.420 12 G N 1.172 110.022 108.800 0.082 0.000 2.636 12 G HA2 0.215 4.175 3.960 0.000 0.000 0.246 12 G HA3 0.215 4.175 3.960 0.000 0.000 0.246 12 G C 0.780 175.732 174.900 0.086 0.000 1.216 12 G CA -0.262 44.881 45.100 0.072 0.000 0.854 12 G HN 0.621 nan 8.290 nan 0.000 0.572 13 T N 0.511 115.110 114.554 0.074 0.000 2.788 13 T HA -0.187 4.163 4.350 0.000 0.000 0.268 13 T C 2.834 177.575 174.700 0.068 0.000 1.044 13 T CA 1.986 64.130 62.100 0.074 0.000 1.139 13 T CB -0.237 68.668 68.868 0.061 0.000 0.867 13 T HN 0.665 nan 8.240 nan 0.000 0.454 14 S N 1.129 116.868 115.700 0.064 0.000 2.406 14 S HA -0.038 4.432 4.470 0.000 0.000 0.228 14 S C 2.158 176.805 174.600 0.080 0.000 1.020 14 S CA 0.573 58.810 58.200 0.062 0.000 0.965 14 S CB -0.806 62.427 63.200 0.055 0.000 0.798 14 S HN 0.303 nan 8.310 nan 0.000 0.488 15 V N 2.520 122.488 119.914 0.090 0.000 2.295 15 V HA -0.121 3.999 4.120 0.000 0.000 0.246 15 V C 2.551 178.723 176.094 0.130 0.000 1.049 15 V CA 1.789 64.157 62.300 0.114 0.000 1.024 15 V CB -0.878 31.008 31.823 0.104 0.000 0.648 15 V HN 0.481 nan 8.190 nan 0.000 0.447 16 L N 0.582 121.869 121.223 0.106 0.000 2.131 16 L HA -0.132 4.208 4.340 0.000 0.000 0.210 16 L C 2.505 179.386 176.870 0.018 0.000 1.092 16 L CA 2.026 56.910 54.840 0.073 0.000 0.759 16 L CB -0.941 41.171 42.059 0.088 0.000 0.903 16 L HN 0.599 nan 8.230 nan 0.000 0.435 17 T N -4.219 110.348 114.554 0.022 0.000 3.060 17 T HA 0.210 4.560 4.350 0.000 0.000 0.249 17 T C 1.380 176.043 174.700 -0.063 0.000 1.079 17 T CA 0.376 62.464 62.100 -0.021 0.000 1.013 17 T CB 0.444 69.318 68.868 0.011 0.000 0.975 17 T HN 0.405 nan 8.240 nan 0.000 0.518 18 G N 1.069 109.873 108.800 0.006 0.000 2.273 18 G HA2 0.128 4.088 3.960 0.000 0.000 0.280 18 G HA3 0.128 4.088 3.960 0.000 0.000 0.280 18 G C 1.117 176.039 174.900 0.036 0.000 1.047 18 G CA 0.403 45.534 45.100 0.051 0.000 0.869 18 G HN 1.732 nan 8.290 nan 0.000 0.502 19 G N -2.053 106.772 108.800 0.041 0.000 2.179 19 G HA2 0.023 3.983 3.960 0.000 0.000 0.260 19 G HA3 0.023 3.983 3.960 0.000 0.000 0.260 19 G C 1.048 175.957 174.900 0.014 0.000 0.977 19 G CA 1.626 46.745 45.100 0.032 0.000 0.641 19 G HN 2.429 nan 8.290 nan 0.000 0.533 20 S N -0.670 115.030 115.700 -0.000 0.000 2.718 20 S HA 0.720 5.190 4.470 0.000 0.000 0.292 20 S C 1.249 175.860 174.600 0.018 0.000 1.125 20 S CA 0.134 58.331 58.200 -0.004 0.000 1.013 20 S CB 1.156 64.342 63.200 -0.024 0.000 1.192 20 S HN 0.816 nan 8.310 nan 0.000 0.535 21 R N -0.544 119.974 120.500 0.031 0.000 2.397 21 R HA 0.347 4.687 4.340 0.000 0.000 0.241 21 R C -0.174 176.225 176.300 0.165 0.000 0.914 21 R CA -0.417 55.741 56.100 0.097 0.000 1.071 21 R CB -0.051 30.303 30.300 0.090 0.000 1.116 21 R HN 0.401 nan 8.270 nan 0.000 0.524 22 R N 1.050 121.608 120.500 0.096 0.000 2.604 22 R HA 0.425 4.765 4.340 0.000 0.000 0.287 22 R C -0.454 175.852 176.300 0.009 0.000 0.970 22 R CA -0.822 55.325 56.100 0.079 0.000 0.946 22 R CB 1.906 32.244 30.300 0.063 0.000 1.127 22 R HN -0.042 nan 8.270 nan 0.000 0.473 23 L N 2.069 123.288 121.223 -0.007 0.000 2.453 23 L HA 0.082 4.422 4.340 0.000 0.000 0.272 23 L C 0.484 177.303 176.870 -0.086 0.000 1.182 23 L CA -0.070 54.742 54.840 -0.046 0.000 0.858 23 L CB 0.233 42.260 42.059 -0.054 0.000 1.120 23 L HN 0.511 nan 8.230 nan 0.000 0.474 24 N N 3.284 121.906 118.700 -0.130 0.000 2.678 24 N HA 0.141 4.881 4.740 0.000 0.000 0.231 24 N C 0.859 176.288 175.510 -0.134 0.000 1.038 24 N CA -0.198 52.734 53.050 -0.196 0.000 0.932 24 N CB 0.639 38.854 38.487 -0.454 0.000 1.176 24 N HN 0.495 nan 8.380 nan 0.000 0.511 25 R N 1.486 121.920 120.500 -0.110 0.000 2.193 25 R HA -0.082 4.258 4.340 0.000 0.000 0.229 25 R C 1.605 177.867 176.300 -0.064 0.000 1.110 25 R CA 1.254 57.289 56.100 -0.107 0.000 0.988 25 R CB 0.060 30.302 30.300 -0.097 0.000 0.871 25 R HN 0.488 nan 8.270 nan 0.000 0.458 26 A N 0.829 123.638 122.820 -0.018 0.000 1.855 26 A HA -0.169 4.151 4.320 0.000 0.000 0.215 26 A C 1.611 179.273 177.584 0.129 0.000 1.191 26 A CA 1.305 53.374 52.037 0.055 0.000 0.613 26 A CB -0.596 18.461 19.000 0.095 0.000 0.829 26 A HN 0.232 nan 8.150 nan 0.000 0.442 27 H N 0.143 119.184 119.070 -0.048 0.000 2.319 27 H HA -0.091 4.465 4.556 0.000 0.000 0.297 27 H C 1.933 177.227 175.328 -0.058 0.000 1.097 27 H CA 1.747 57.771 56.048 -0.039 0.000 1.285 27 H CB -0.486 29.261 29.762 -0.026 0.000 1.368 27 H HN 0.493 nan 8.280 nan 0.000 0.495 28 I N -0.834 119.753 120.570 0.028 0.000 2.252 28 I HA -0.200 3.970 4.170 0.000 0.000 0.245 28 I C 2.501 178.538 176.117 -0.133 0.000 1.102 28 I CA 0.860 62.091 61.300 -0.115 0.000 1.385 28 I CB -0.284 37.517 38.000 -0.331 0.000 1.064 28 I HN 0.097 nan 8.210 nan 0.000 0.414 29 V N 0.735 120.583 119.914 -0.110 0.000 2.490 29 V HA -0.260 3.860 4.120 0.000 0.000 0.250 29 V C 2.438 178.513 176.094 -0.031 0.000 1.061 29 V CA 1.945 64.197 62.300 -0.079 0.000 1.064 29 V CB -0.267 31.529 31.823 -0.044 0.000 0.670 29 V HN 0.367 nan 8.190 nan 0.000 0.461 30 E N 0.087 120.276 120.200 -0.018 0.000 2.110 30 E HA -0.156 4.194 4.350 0.000 0.000 0.193 30 E C 1.938 178.518 176.600 -0.033 0.000 0.988 30 E CA 1.617 58.005 56.400 -0.019 0.000 0.804 30 E CB -0.341 29.341 29.700 -0.030 0.000 0.745 30 E HN 0.658 nan 8.360 nan 0.000 0.458 31 L N -1.049 120.162 121.223 -0.020 0.000 2.179 31 L HA -0.063 4.277 4.340 0.000 0.000 0.208 31 L C 2.287 179.149 176.870 -0.013 0.000 1.096 31 L CA 0.302 55.147 54.840 0.009 0.000 0.779 31 L CB -0.231 41.874 42.059 0.077 0.000 0.922 31 L HN 0.005 nan 8.230 nan 0.000 0.443 32 V N 0.184 120.049 119.914 -0.082 0.000 2.332 32 V HA -0.314 3.806 4.120 0.000 0.000 0.248 32 V C 2.724 178.614 176.094 -0.340 0.000 1.055 32 V CA 1.937 64.053 62.300 -0.305 0.000 1.038 32 V CB -0.619 30.932 31.823 -0.453 0.000 0.651 32 V HN 0.450 nan 8.190 nan 0.000 0.450 33 R N -0.245 120.099 120.500 -0.258 0.000 2.091 33 R HA -0.216 4.124 4.340 0.000 0.000 0.238 33 R C 2.379 178.485 176.300 -0.322 0.000 1.136 33 R CA 1.896 57.734 56.100 -0.437 0.000 0.959 33 R CB -0.209 29.999 30.300 -0.154 0.000 0.856 33 R HN 0.605 nan 8.270 nan 0.000 0.437 34 Q N -0.679 119.030 119.800 -0.152 0.000 2.124 34 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 34 Q C 2.328 178.304 176.000 -0.041 0.000 0.977 34 Q CA 1.560 57.315 55.803 -0.080 0.000 0.850 34 Q CB 0.002 28.718 28.738 -0.037 0.000 0.901 34 Q HN 0.466 nan 8.270 nan 0.000 0.429 35 C N 0.121 119.416 119.300 -0.009 0.000 2.457 35 C HA -0.012 4.448 4.460 0.000 0.000 0.278 35 C C 2.822 177.889 174.990 0.129 0.000 1.309 35 C CA 0.575 59.660 59.018 0.111 0.000 1.735 35 C CB -1.036 26.868 27.740 0.274 0.000 1.992 35 C HN 0.597 nan 8.230 nan 0.000 0.493 36 A N -0.112 122.692 122.820 -0.026 0.000 1.930 36 A HA -0.240 4.080 4.320 0.000 0.000 0.217 36 A C 2.091 179.664 177.584 -0.018 0.000 1.175 36 A CA 1.631 53.626 52.037 -0.070 0.000 0.627 36 A CB -0.608 18.071 19.000 -0.534 0.000 0.815 36 A HN 0.706 nan 8.150 nan 0.000 0.443 37 Q N -0.463 119.293 119.800 -0.073 0.000 2.002 37 Q HA -0.139 4.201 4.340 0.000 0.000 0.204 37 Q C 2.034 178.079 176.000 0.076 0.000 0.988 37 Q CA 1.855 57.654 55.803 -0.008 0.000 0.843 37 Q CB -0.280 28.442 28.738 -0.027 0.000 0.908 37 Q HN 0.701 nan 8.270 nan 0.000 0.420 38 L N -0.461 120.828 121.223 0.109 0.000 2.141 38 L HA -0.207 4.133 4.340 0.000 0.000 0.209 38 L C 2.624 179.627 176.870 0.222 0.000 1.094 38 L CA 0.949 55.912 54.840 0.206 0.000 0.763 38 L CB -0.671 41.473 42.059 0.142 0.000 0.908 38 L HN 0.443 nan 8.230 nan 0.000 0.437 39 H N 0.633 119.760 119.070 0.095 0.000 2.321 39 H HA -0.143 4.413 4.556 0.000 0.000 0.300 39 H C 2.136 177.484 175.328 0.033 0.000 1.087 39 H CA 1.695 57.783 56.048 0.066 0.000 1.319 39 H CB 0.350 30.153 29.762 0.069 0.000 1.379 39 H HN 0.314 nan 8.280 nan 0.000 0.501 40 A N 1.020 123.947 122.820 0.179 0.000 1.972 40 A HA -0.054 4.266 4.320 0.000 0.000 0.219 40 A C 2.634 180.223 177.584 0.008 0.000 1.169 40 A CA 1.535 53.629 52.037 0.095 0.000 0.635 40 A CB -0.891 18.167 19.000 0.096 0.000 0.810 40 A HN 0.549 nan 8.150 nan 0.000 0.446 41 A N -2.013 120.813 122.820 0.011 0.000 2.121 41 A HA 0.332 4.652 4.320 0.000 0.000 0.218 41 A C 1.914 179.375 177.584 -0.204 0.000 1.154 41 A CA 1.710 53.715 52.037 -0.052 0.000 0.679 41 A CB -0.703 18.318 19.000 0.035 0.000 0.795 41 A HN 1.840 nan 8.150 nan 0.000 0.458 42 G N -2.757 105.906 108.800 -0.229 0.000 2.205 42 G HA2 -0.130 3.830 3.960 0.000 0.000 0.180 42 G HA3 -0.130 3.830 3.960 0.000 0.000 0.180 42 G C 0.068 174.777 174.900 -0.318 0.000 1.004 42 G CA 0.067 44.993 45.100 -0.290 0.000 0.670 42 G HN 0.615 nan 8.290 nan 0.000 0.496 43 H N 0.615 119.630 119.070 -0.091 0.000 2.547 43 H HA 0.480 5.036 4.556 0.000 0.000 0.362 43 H C 0.608 175.887 175.328 -0.082 0.000 1.181 43 H CA 0.115 56.125 56.048 -0.063 0.000 1.376 43 H CB 0.634 30.382 29.762 -0.024 0.000 1.488 43 H HN 0.270 nan 8.280 nan 0.000 0.583 44 R N 1.931 122.486 120.500 0.091 0.000 2.229 44 R HA 0.359 4.699 4.340 0.000 0.000 0.332 44 R C -0.320 176.011 176.300 0.051 0.000 0.989 44 R CA -0.532 55.589 56.100 0.035 0.000 0.842 44 R CB 0.931 31.235 30.300 0.008 0.000 1.119 44 R HN 0.329 nan 8.270 nan 0.000 0.456 45 I N 3.479 124.087 120.570 0.065 0.000 2.441 45 I HA 0.402 4.572 4.170 0.000 0.000 0.295 45 I C -0.138 175.964 176.117 -0.025 0.000 0.994 45 I CA -1.008 60.316 61.300 0.039 0.000 1.144 45 I CB 1.855 39.910 38.000 0.092 0.000 1.314 45 I HN 0.295 nan 8.210 nan 0.000 0.445 46 V N 6.257 126.142 119.914 -0.048 0.000 2.525 46 V HA 0.430 4.550 4.120 0.000 0.000 0.299 46 V C -0.130 175.895 176.094 -0.115 0.000 1.034 46 V CA -0.587 61.657 62.300 -0.092 0.000 0.863 46 V CB 2.565 34.343 31.823 -0.075 0.000 0.999 46 V HN 0.371 nan 8.190 nan 0.000 0.423 47 I N 5.302 125.758 120.570 -0.191 0.000 2.315 47 I HA 0.359 4.529 4.170 0.000 0.000 0.291 47 I C -0.038 175.932 176.117 -0.244 0.000 1.006 47 I CA -0.415 60.727 61.300 -0.263 0.000 1.265 47 I CB 1.630 39.315 38.000 -0.526 0.000 1.387 47 I HN 0.250 nan 8.210 nan 0.000 0.475 48 V N 5.814 125.629 119.914 -0.164 0.000 2.333 48 V HA 0.247 4.367 4.120 0.000 0.000 0.274 48 V C 0.522 176.555 176.094 -0.101 0.000 1.028 48 V CA -0.375 61.851 62.300 -0.123 0.000 0.851 48 V CB 1.385 33.166 31.823 -0.070 0.000 1.000 48 V HN 0.824 nan 8.190 nan 0.000 0.456 49 T N 4.004 118.492 114.554 -0.112 0.000 2.867 49 T HA 0.546 4.896 4.350 0.000 0.000 0.282 49 T C 0.377 175.121 174.700 0.074 0.000 1.000 49 T CA -0.123 61.988 62.100 0.017 0.000 1.042 49 T CB 1.331 70.237 68.868 0.063 0.000 0.973 49 T HN 0.678 nan 8.240 nan 0.000 0.465 50 S N 1.997 117.769 115.700 0.119 0.000 2.561 50 S HA 0.722 5.192 4.470 0.000 0.000 0.282 50 S C 1.412 176.090 174.600 0.130 0.000 1.123 50 S CA 0.024 58.284 58.200 0.099 0.000 1.011 50 S CB 0.390 63.637 63.200 0.078 0.000 1.244 50 S HN 1.480 nan 8.310 nan 0.000 0.503 51 G N 0.069 108.927 108.800 0.097 0.000 2.179 51 G HA2 -0.230 3.730 3.960 0.000 0.000 0.260 51 G HA3 -0.230 3.730 3.960 0.000 0.000 0.260 51 G C 0.874 175.818 174.900 0.072 0.000 0.977 51 G CA 0.740 45.893 45.100 0.088 0.000 0.641 51 G HN 0.888 nan 8.290 nan 0.000 0.533 52 A N 0.259 123.120 122.820 0.069 0.000 1.858 52 A HA 0.212 4.532 4.320 0.000 0.000 0.216 52 A C 2.336 179.937 177.584 0.028 0.000 1.190 52 A CA 1.926 53.993 52.037 0.050 0.000 0.617 52 A CB -0.402 18.625 19.000 0.045 0.000 0.827 52 A HN 0.834 nan 8.150 nan 0.000 0.443 53 I N -0.170 120.417 120.570 0.030 0.000 2.361 53 I HA -0.274 3.896 4.170 0.000 0.000 0.251 53 I C 2.904 179.034 176.117 0.021 0.000 1.133 53 I CA 0.948 62.261 61.300 0.022 0.000 1.413 53 I CB -0.251 37.766 38.000 0.028 0.000 1.073 53 I HN 0.374 nan 8.210 nan 0.000 0.424 54 A N 0.710 123.549 122.820 0.032 0.000 1.873 54 A HA -0.145 4.175 4.320 0.000 0.000 0.215 54 A C 2.569 180.157 177.584 0.006 0.000 1.186 54 A CA 1.730 53.789 52.037 0.037 0.000 0.616 54 A CB -0.870 18.162 19.000 0.053 0.000 0.823 54 A HN 0.407 nan 8.150 nan 0.000 0.442 55 A N -0.425 122.398 122.820 0.006 0.000 1.940 55 A HA 0.073 4.393 4.320 0.000 0.000 0.219 55 A C 2.393 179.959 177.584 -0.030 0.000 1.176 55 A CA 2.053 54.083 52.037 -0.011 0.000 0.631 55 A CB -1.385 17.612 19.000 -0.005 0.000 0.814 55 A HN 0.728 nan 8.150 nan 0.000 0.446 56 G N -0.730 108.051 108.800 -0.032 0.000 2.421 56 G HA2 -0.222 3.738 3.960 0.000 0.000 0.216 56 G HA3 -0.222 3.738 3.960 0.000 0.000 0.216 56 G C 1.753 176.609 174.900 -0.074 0.000 1.171 56 G CA 0.806 45.884 45.100 -0.036 0.000 0.775 56 G HN 0.535 nan 8.290 nan 0.000 0.543 57 R N 0.197 120.631 120.500 -0.109 0.000 2.105 57 R HA -0.069 4.271 4.340 0.000 0.000 0.239 57 R C 2.436 178.322 176.300 -0.690 0.000 1.135 57 R CA 1.373 57.332 56.100 -0.234 0.000 0.967 57 R CB -0.321 29.932 30.300 -0.079 0.000 0.861 57 R HN 0.550 nan 8.270 nan 0.000 0.442 58 E N -0.021 119.838 120.200 -0.568 0.000 2.017 58 E HA -0.257 4.093 4.350 0.000 0.000 0.193 58 E C 1.867 178.229 176.600 -0.396 0.000 0.997 58 E CA 1.472 57.481 56.400 -0.652 0.000 0.804 58 E CB -0.105 29.488 29.700 -0.178 0.000 0.757 58 E HN 0.379 nan 8.360 nan 0.000 0.448 59 H N -0.234 118.682 119.070 -0.256 0.000 2.456 59 H HA 0.007 4.563 4.556 0.000 0.000 0.296 59 H C 1.601 176.844 175.328 -0.142 0.000 1.079 59 H CA 1.218 57.175 56.048 -0.151 0.000 1.322 59 H CB 0.125 29.829 29.762 -0.097 0.000 1.388 59 H HN 0.139 nan 8.280 nan 0.000 0.538 60 L N -0.659 120.520 121.223 -0.074 0.000 2.611 60 L HA 0.187 4.527 4.340 0.000 0.000 0.229 60 L C 1.296 178.103 176.870 -0.105 0.000 1.137 60 L CA 0.439 55.239 54.840 -0.066 0.000 0.901 60 L CB 0.101 42.143 42.059 -0.028 0.000 1.098 60 L HN 0.596 nan 8.230 nan 0.000 0.456 61 G N -0.617 108.072 108.800 -0.184 0.000 2.160 61 G HA2 -0.354 3.606 3.960 0.000 0.000 0.251 61 G HA3 -0.354 3.606 3.960 0.000 0.000 0.251 61 G C 0.100 175.053 174.900 0.088 0.000 1.008 61 G CA -0.043 45.024 45.100 -0.055 0.000 0.724 61 G HN 0.436 nan 8.290 nan 0.000 0.514 62 Y N -2.389 117.915 120.300 0.006 0.000 2.994 62 Y HA -0.167 4.383 4.550 0.000 0.000 0.168 62 Y C -0.963 174.942 175.900 0.007 0.000 1.648 62 Y CA 0.163 58.268 58.100 0.008 0.000 0.924 62 Y CB -2.006 36.456 38.460 0.003 0.000 1.415 62 Y HN 0.503 nan 8.280 nan 0.000 0.391 63 P HA 0.229 nan 4.420 nan 0.000 0.281 63 P C -0.260 177.074 177.300 0.057 0.000 1.249 63 P CA -0.477 62.657 63.100 0.056 0.000 0.810 63 P CB 1.398 33.112 31.700 0.025 0.000 1.008 64 E N 1.673 121.900 120.200 0.045 0.000 2.217 64 E HA 0.296 4.646 4.350 0.000 0.000 0.279 64 E C -0.968 175.650 176.600 0.029 0.000 1.068 64 E CA 0.032 56.454 56.400 0.037 0.000 0.882 64 E CB -0.415 29.303 29.700 0.029 0.000 1.039 64 E HN 0.319 nan 8.360 nan 0.000 0.418 65 L N 6.066 127.306 121.223 0.029 0.000 2.370 65 L HA 0.568 4.908 4.340 0.000 0.000 0.266 65 L C -1.900 174.983 176.870 0.021 0.000 1.002 65 L CA -2.400 52.454 54.840 0.023 0.000 0.818 65 L CB 1.752 43.825 42.059 0.023 0.000 1.325 65 L HN 0.570 nan 8.230 nan 0.000 0.418 66 P HA 0.047 nan 4.420 nan 0.000 0.268 66 P C -0.601 176.709 177.300 0.018 0.000 1.208 66 P CA -0.412 62.698 63.100 0.017 0.000 0.777 66 P CB 0.753 32.461 31.700 0.014 0.000 0.875 67 A N 2.076 124.906 122.820 0.017 0.000 2.990 67 A HA 0.449 4.769 4.320 0.000 0.000 0.282 67 A C 0.777 178.371 177.584 0.017 0.000 1.688 67 A CA 0.023 52.071 52.037 0.018 0.000 1.391 67 A CB -1.246 17.764 19.000 0.017 0.000 1.112 67 A HN 0.670 nan 8.150 nan 0.000 0.588 68 T N -2.658 111.906 114.554 0.017 0.000 2.838 68 T HA 0.560 4.910 4.350 0.000 0.000 0.292 68 T C 0.678 175.388 174.700 0.016 0.000 1.113 68 T CA -0.534 61.576 62.100 0.016 0.000 1.008 68 T CB 0.563 69.439 68.868 0.014 0.000 1.259 68 T HN 0.000 nan 8.240 nan 0.000 0.520 69 I N 0.980 121.560 120.570 0.016 0.000 2.439 69 I HA 0.123 4.293 4.170 0.000 0.000 0.251 69 I C 2.877 179.003 176.117 0.015 0.000 1.139 69 I CA 1.450 62.760 61.300 0.016 0.000 1.438 69 I CB -0.800 37.210 38.000 0.016 0.000 1.085 69 I HN 0.871 nan 8.210 nan 0.000 0.427 70 A N -0.298 122.530 122.820 0.014 0.000 2.015 70 A HA -0.125 4.195 4.320 0.000 0.000 0.219 70 A C 2.462 180.054 177.584 0.013 0.000 1.163 70 A CA 1.813 53.858 52.037 0.013 0.000 0.646 70 A CB -0.659 18.349 19.000 0.012 0.000 0.806 70 A HN 0.382 nan 8.150 nan 0.000 0.448 71 S N -0.083 115.626 115.700 0.015 0.000 2.357 71 S HA -0.117 4.353 4.470 0.000 0.000 0.221 71 S C 1.923 176.533 174.600 0.016 0.000 1.031 71 S CA 1.419 59.628 58.200 0.016 0.000 0.982 71 S CB -0.227 62.984 63.200 0.018 0.000 0.853 71 S HN 0.625 nan 8.310 nan 0.000 0.458 72 K N 1.091 121.502 120.400 0.018 0.000 2.113 72 K HA -0.149 4.171 4.320 0.000 0.000 0.208 72 K C 2.328 178.937 176.600 0.016 0.000 1.047 72 K CA 1.327 57.625 56.287 0.018 0.000 0.928 72 K CB -0.178 32.334 32.500 0.020 0.000 0.716 72 K HN 0.456 nan 8.250 nan 0.000 0.446 73 Q N 0.324 120.133 119.800 0.014 0.000 2.187 73 Q HA -0.092 4.249 4.340 0.000 0.000 0.199 73 Q C 2.250 178.255 176.000 0.009 0.000 0.957 73 Q CA 0.792 56.602 55.803 0.012 0.000 0.857 73 Q CB -0.105 28.640 28.738 0.012 0.000 0.929 73 Q HN 0.281 nan 8.270 nan 0.000 0.453 74 L N -0.860 120.368 121.223 0.008 0.000 2.027 74 L HA -0.112 4.228 4.340 0.000 0.000 0.206 74 L C 1.936 178.807 176.870 0.002 0.000 1.074 74 L CA 1.671 56.514 54.840 0.005 0.000 0.745 74 L CB -0.837 41.226 42.059 0.007 0.000 0.898 74 L HN 0.066 nan 8.230 nan 0.000 0.433 75 L N 0.338 121.563 121.223 0.004 0.000 2.079 75 L HA -0.197 4.143 4.340 0.000 0.000 0.210 75 L C 2.884 179.752 176.870 -0.003 0.000 1.081 75 L CA 1.284 56.124 54.840 -0.001 0.000 0.752 75 L CB -1.013 41.048 42.059 0.004 0.000 0.896 75 L HN 0.522 nan 8.230 nan 0.000 0.433 76 A N -0.206 122.617 122.820 0.004 0.000 1.930 76 A HA -0.075 4.245 4.320 0.000 0.000 0.217 76 A C 2.539 180.123 177.584 -0.001 0.000 1.175 76 A CA 1.461 53.502 52.037 0.006 0.000 0.627 76 A CB -0.564 18.444 19.000 0.012 0.000 0.815 76 A HN 0.385 nan 8.150 nan 0.000 0.443 77 A N -0.566 122.252 122.820 -0.004 0.000 1.898 77 A HA 0.024 4.344 4.320 0.000 0.000 0.216 77 A C 2.218 179.787 177.584 -0.025 0.000 1.181 77 A CA 1.818 53.850 52.037 -0.009 0.000 0.620 77 A CB -0.792 18.205 19.000 -0.006 0.000 0.819 77 A HN 0.354 nan 8.150 nan 0.000 0.442 78 V N -0.385 119.509 119.914 -0.033 0.000 2.346 78 V HA -0.083 4.037 4.120 0.000 0.000 0.244 78 V C 2.785 178.817 176.094 -0.104 0.000 1.037 78 V CA 1.818 64.078 62.300 -0.068 0.000 1.029 78 V CB -1.267 30.529 31.823 -0.045 0.000 0.663 78 V HN 0.590 nan 8.190 nan 0.000 0.454 79 G N -0.884 107.879 108.800 -0.062 0.000 2.443 79 G HA2 -0.289 3.671 3.960 0.000 0.000 0.219 79 G HA3 -0.289 3.671 3.960 0.000 0.000 0.219 79 G C 1.513 176.398 174.900 -0.026 0.000 1.131 79 G CA 0.902 45.972 45.100 -0.051 0.000 0.775 79 G HN 0.486 nan 8.290 nan 0.000 0.547 80 Q N 1.113 120.907 119.800 -0.010 0.000 2.172 80 Q HA -0.034 4.306 4.340 0.000 0.000 0.200 80 Q C 2.591 178.596 176.000 0.009 0.000 0.964 80 Q CA 1.799 57.612 55.803 0.016 0.000 0.855 80 Q CB -0.537 28.211 28.738 0.016 0.000 0.918 80 Q HN 0.384 nan 8.270 nan 0.000 0.444 81 S N -0.594 115.088 115.700 -0.030 0.000 2.402 81 S HA -0.094 4.376 4.470 0.000 0.000 0.229 81 S C 1.918 176.478 174.600 -0.067 0.000 1.021 81 S CA 0.582 58.755 58.200 -0.046 0.000 0.974 81 S CB -0.140 63.016 63.200 -0.073 0.000 0.800 81 S HN 0.322 nan 8.310 nan 0.000 0.484 82 R N 0.562 120.996 120.500 -0.110 0.000 2.066 82 R HA 0.107 4.447 4.340 0.000 0.000 0.232 82 R C 2.347 178.633 176.300 -0.023 0.000 1.131 82 R CA 1.161 57.195 56.100 -0.109 0.000 0.955 82 R CB -1.085 29.133 30.300 -0.137 0.000 0.851 82 R HN 0.454 nan 8.270 nan 0.000 0.432 83 L N 0.119 121.359 121.223 0.029 0.000 1.988 83 L HA -0.191 4.149 4.340 0.000 0.000 0.207 83 L C 2.437 179.443 176.870 0.226 0.000 1.071 83 L CA 0.940 55.849 54.840 0.114 0.000 0.744 83 L CB -0.377 41.800 42.059 0.196 0.000 0.893 83 L HN 0.098 nan 8.230 nan 0.000 0.433 84 I N -0.402 120.299 120.570 0.218 0.000 2.454 84 I HA -0.304 3.866 4.170 0.000 0.000 0.254 84 I C 2.516 178.748 176.117 0.192 0.000 1.156 84 I CA 1.409 62.857 61.300 0.245 0.000 1.433 84 I CB -0.357 37.723 38.000 0.133 0.000 1.082 84 I HN 0.302 nan 8.210 nan 0.000 0.432 85 Q N -0.133 119.730 119.800 0.104 0.000 2.030 85 Q HA -0.246 4.094 4.340 0.000 0.000 0.204 85 Q C 2.404 178.442 176.000 0.064 0.000 0.986 85 Q CA 2.156 58.000 55.803 0.067 0.000 0.843 85 Q CB -0.418 28.332 28.738 0.020 0.000 0.904 85 Q HN 0.530 nan 8.270 nan 0.000 0.420 86 L N -0.647 120.580 121.223 0.006 0.000 1.971 86 L HA -0.249 4.091 4.340 0.000 0.000 0.215 86 L C 2.217 179.042 176.870 -0.074 0.000 1.072 86 L CA 1.739 56.514 54.840 -0.108 0.000 0.758 86 L CB -0.452 41.447 42.059 -0.266 0.000 0.889 86 L HN 0.413 nan 8.230 nan 0.000 0.433 87 W N -0.162 121.194 121.300 0.093 0.000 2.321 87 W HA -0.272 4.388 4.660 0.000 0.000 0.306 87 W C 2.727 179.397 176.519 0.252 0.000 1.217 87 W CA 1.159 58.615 57.345 0.186 0.000 1.257 87 W CB -0.192 29.385 29.460 0.196 0.000 1.145 87 W HN 0.258 nan 8.180 nan 0.000 0.509 88 E N 0.585 121.012 120.200 0.379 0.000 2.072 88 E HA -0.213 4.137 4.350 0.000 0.000 0.191 88 E C 1.871 178.603 176.600 0.220 0.000 0.985 88 E CA 1.505 58.073 56.400 0.280 0.000 0.801 88 E CB -0.248 29.561 29.700 0.181 0.000 0.750 88 E HN 0.454 nan 8.360 nan 0.000 0.452 89 Q N 0.064 119.948 119.800 0.139 0.000 2.083 89 Q HA -0.033 4.307 4.340 0.000 0.000 0.198 89 Q C 2.543 178.576 176.000 0.054 0.000 0.969 89 Q CA 1.081 56.928 55.803 0.074 0.000 0.838 89 Q CB -0.001 28.753 28.738 0.026 0.000 0.900 89 Q HN 0.281 nan 8.270 nan 0.000 0.436 90 L N -0.665 120.580 121.223 0.036 0.000 2.046 90 L HA -0.162 4.178 4.340 0.000 0.000 0.208 90 L C 2.075 178.969 176.870 0.040 0.000 1.077 90 L CA 1.195 56.019 54.840 -0.026 0.000 0.747 90 L CB -0.383 41.595 42.059 -0.135 0.000 0.896 90 L HN 0.215 nan 8.230 nan 0.000 0.432 91 F N 0.180 120.225 119.950 0.158 0.000 2.325 91 F HA -0.180 4.347 4.527 -0.000 0.000 0.299 91 F C 2.919 178.768 175.800 0.082 0.000 1.090 91 F CA 1.206 59.304 58.000 0.162 0.000 1.392 91 F CB -0.176 38.903 39.000 0.131 0.000 1.053 91 F HN 0.147 nan 8.300 nan 0.000 0.521 92 S N 0.301 116.132 115.700 0.218 0.000 2.423 92 S HA -0.179 4.291 4.470 0.000 0.000 0.231 92 S C 1.930 176.541 174.600 0.018 0.000 1.014 92 S CA 0.872 59.132 58.200 0.100 0.000 0.965 92 S CB -0.948 62.305 63.200 0.089 0.000 0.785 92 S HN 0.417 nan 8.310 nan 0.000 0.495 93 I N 0.082 120.626 120.570 -0.043 0.000 2.194 93 I HA -0.223 3.947 4.170 0.000 0.000 0.246 93 I C 1.646 177.577 176.117 -0.309 0.000 1.093 93 I CA 1.688 62.846 61.300 -0.238 0.000 1.355 93 I CB -0.335 37.413 38.000 -0.419 0.000 1.046 93 I HN 0.339 nan 8.210 nan 0.000 0.413 94 Y N 0.242 120.549 120.300 0.012 0.000 2.461 94 Y HA 0.276 4.826 4.550 0.000 0.000 0.277 94 Y C 1.608 177.507 175.900 -0.002 0.000 1.182 94 Y CA 0.277 58.386 58.100 0.014 0.000 1.276 94 Y CB 0.321 38.799 38.460 0.030 0.000 1.087 94 Y HN 0.266 nan 8.280 nan 0.000 0.519 95 G N 1.073 109.909 108.800 0.061 0.000 2.147 95 G HA2 -0.294 3.666 3.960 0.000 0.000 0.244 95 G HA3 -0.294 3.666 3.960 0.000 0.000 0.244 95 G C -0.139 174.663 174.900 -0.162 0.000 1.005 95 G CA -0.039 45.039 45.100 -0.037 0.000 0.713 95 G HN 0.342 nan 8.290 nan 0.000 0.515 96 I N 1.507 122.015 120.570 -0.103 0.000 2.377 96 I HA 0.401 4.571 4.170 0.000 0.000 0.293 96 I C 0.428 176.420 176.117 -0.208 0.000 0.987 96 I CA -1.166 59.995 61.300 -0.232 0.000 1.185 96 I CB 1.107 39.005 38.000 -0.170 0.000 1.341 96 I HN 0.026 nan 8.210 nan 0.000 0.455 97 H N 4.817 123.845 119.070 -0.070 0.000 2.505 97 H HA 0.499 5.055 4.556 0.000 0.000 0.351 97 H C -0.172 175.074 175.328 -0.136 0.000 1.151 97 H CA -0.430 55.587 56.048 -0.051 0.000 1.339 97 H CB 1.937 31.682 29.762 -0.028 0.000 1.483 97 H HN 0.393 nan 8.280 nan 0.000 0.558 98 V N -0.669 119.276 119.914 0.051 0.000 3.103 98 V HA 0.965 5.085 4.120 0.000 0.000 0.318 98 V C 0.244 176.324 176.094 -0.023 0.000 1.114 98 V CA -0.842 61.424 62.300 -0.056 0.000 1.020 98 V CB 1.901 33.704 31.823 -0.033 0.000 1.085 98 V HN 0.871 nan 8.190 nan 0.000 0.446 99 G N 0.812 109.577 108.800 -0.058 0.000 2.741 99 G HA2 0.520 4.480 3.960 0.000 0.000 0.293 99 G HA3 0.520 4.480 3.960 0.000 0.000 0.293 99 G C -1.367 173.500 174.900 -0.055 0.000 1.457 99 G CA -0.627 44.446 45.100 -0.046 0.000 1.098 99 G HN 0.975 nan 8.290 nan 0.000 0.536 100 Q N 1.594 121.373 119.800 -0.034 0.000 2.261 100 Q HA 0.650 4.990 4.340 0.000 0.000 0.252 100 Q C -0.590 175.386 176.000 -0.040 0.000 0.915 100 Q CA -0.197 55.586 55.803 -0.033 0.000 0.915 100 Q CB 0.912 29.645 28.738 -0.009 0.000 1.204 100 Q HN 0.497 nan 8.270 nan 0.000 0.421 101 M N 5.207 124.778 119.600 -0.048 0.000 2.122 101 M HA 0.355 4.835 4.480 0.000 0.000 0.269 101 M C -1.519 174.760 176.300 -0.035 0.000 0.954 101 M CA -0.329 54.945 55.300 -0.045 0.000 0.998 101 M CB 1.504 34.069 32.600 -0.059 0.000 1.755 101 M HN 0.477 nan 8.290 nan 0.000 0.459 102 L N 5.806 127.016 121.223 -0.022 0.000 2.296 102 L HA 0.778 5.118 4.340 0.000 0.000 0.286 102 L C -0.898 175.967 176.870 -0.008 0.000 1.023 102 L CA -0.928 53.905 54.840 -0.013 0.000 0.812 102 L CB 1.117 43.173 42.059 -0.005 0.000 1.223 102 L HN 0.610 nan 8.230 nan 0.000 0.421 103 L N 1.178 122.400 121.223 -0.003 0.000 2.479 103 L HA 0.948 5.288 4.340 0.000 0.000 0.255 103 L C -0.250 176.632 176.870 0.020 0.000 1.026 103 L CA -0.459 54.386 54.840 0.007 0.000 0.842 103 L CB 2.040 44.101 42.059 0.003 0.000 1.444 103 L HN 0.539 nan 8.230 nan 0.000 0.409 104 T N -3.630 110.943 114.554 0.032 0.000 2.804 104 T HA 0.534 4.884 4.350 0.000 0.000 0.290 104 T C 0.634 175.371 174.700 0.062 0.000 1.099 104 T CA -0.849 61.276 62.100 0.041 0.000 1.011 104 T CB 1.716 70.605 68.868 0.036 0.000 1.291 104 T HN 0.687 nan 8.240 nan 0.000 0.523 105 R N -0.032 120.510 120.500 0.069 0.000 2.152 105 R HA 0.003 4.343 4.340 0.000 0.000 0.232 105 R C 2.531 178.890 176.300 0.098 0.000 1.117 105 R CA 1.186 57.342 56.100 0.094 0.000 0.981 105 R CB -0.839 29.512 30.300 0.084 0.000 0.870 105 R HN 0.772 nan 8.270 nan 0.000 0.451 106 A N 1.453 124.316 122.820 0.072 0.000 2.076 106 A HA -0.170 4.150 4.320 0.000 0.000 0.220 106 A C 1.315 178.943 177.584 0.072 0.000 1.160 106 A CA 1.500 53.576 52.037 0.066 0.000 0.653 106 A CB -0.166 18.862 19.000 0.046 0.000 0.801 106 A HN 0.204 nan 8.150 nan 0.000 0.455 107 D N -1.057 119.389 120.400 0.077 0.000 2.355 107 D HA 0.080 4.720 4.640 0.000 0.000 0.218 107 D C 0.744 177.123 176.300 0.131 0.000 1.004 107 D CA 0.663 54.707 54.000 0.073 0.000 0.880 107 D CB 0.109 40.937 40.800 0.045 0.000 0.911 107 D HN 0.498 nan 8.370 nan 0.000 0.528 108 M N 0.358 120.074 119.600 0.194 0.000 2.911 108 M HA 0.115 4.595 4.480 0.000 0.000 0.381 108 M C 1.109 177.606 176.300 0.329 0.000 1.287 108 M CA -0.109 55.396 55.300 0.341 0.000 0.858 108 M CB 0.919 33.776 32.600 0.428 0.000 1.385 108 M HN -0.100 nan 8.290 nan 0.000 0.504 109 E N -0.453 119.877 120.200 0.215 0.000 2.201 109 E HA 0.089 4.439 4.350 0.000 0.000 0.193 109 E C -0.058 176.644 176.600 0.169 0.000 0.957 109 E CA 0.245 56.768 56.400 0.206 0.000 0.858 109 E CB 0.399 30.169 29.700 0.117 0.000 0.816 109 E HN 0.321 nan 8.360 nan 0.000 0.475 110 D N 0.658 121.061 120.400 0.006 0.000 2.388 110 D HA 0.103 4.743 4.640 0.000 0.000 0.254 110 D C 0.628 176.590 176.300 -0.564 0.000 1.111 110 D CA -0.389 53.482 54.000 -0.215 0.000 0.993 110 D CB 1.637 42.349 40.800 -0.147 0.000 1.118 110 D HN -0.049 nan 8.370 nan 0.000 0.502 111 R N 0.715 120.641 120.500 -0.956 0.000 2.066 111 R HA -0.145 4.195 4.340 0.000 0.000 0.232 111 R C 1.672 177.758 176.300 -0.356 0.000 1.131 111 R CA 1.676 57.172 56.100 -1.006 0.000 0.955 111 R CB -0.054 29.705 30.300 -0.902 0.000 0.851 111 R HN 0.380 nan 8.270 nan 0.000 0.432 112 E N -0.209 119.838 120.200 -0.255 0.000 2.097 112 E HA -0.192 4.158 4.350 0.000 0.000 0.196 112 E C 2.108 178.670 176.600 -0.064 0.000 1.000 112 E CA 1.693 58.017 56.400 -0.126 0.000 0.804 112 E CB -0.103 29.534 29.700 -0.106 0.000 0.740 112 E HN 0.295 nan 8.360 nan 0.000 0.454 113 R N -0.616 119.857 120.500 -0.045 0.000 2.090 113 R HA -0.026 4.314 4.340 0.000 0.000 0.228 113 R C 2.219 178.545 176.300 0.044 0.000 1.110 113 R CA 1.003 57.103 56.100 0.000 0.000 0.973 113 R CB -0.364 29.947 30.300 0.017 0.000 0.869 113 R HN 0.186 nan 8.270 nan 0.000 0.440 114 F N 1.602 121.511 119.950 -0.068 0.000 2.126 114 F HA -0.181 4.346 4.527 0.000 0.000 0.299 114 F C 1.750 177.534 175.800 -0.026 0.000 1.096 114 F CA 1.496 59.489 58.000 -0.012 0.000 1.255 114 F CB -0.086 38.932 39.000 0.030 0.000 0.997 114 F HN -0.090 nan 8.300 nan 0.000 0.479 115 L N 0.191 121.453 121.223 0.064 0.000 2.291 115 L HA -0.177 4.163 4.340 0.000 0.000 0.214 115 L C 2.352 179.167 176.870 -0.092 0.000 1.120 115 L CA 1.095 55.916 54.840 -0.031 0.000 0.799 115 L CB -0.888 41.182 42.059 0.019 0.000 0.925 115 L HN 0.384 nan 8.230 nan 0.000 0.446 116 N N 0.802 119.454 118.700 -0.080 0.000 2.109 116 N HA -0.163 4.577 4.740 0.000 0.000 0.188 116 N C 1.968 177.416 175.510 -0.103 0.000 1.034 116 N CA 1.282 54.287 53.050 -0.075 0.000 0.846 116 N CB 0.152 38.608 38.487 -0.052 0.000 1.010 116 N HN 0.258 nan 8.380 nan 0.000 0.425 117 A N 2.037 124.778 122.820 -0.132 0.000 1.908 117 A HA -0.187 4.133 4.320 0.000 0.000 0.218 117 A C 2.308 179.771 177.584 -0.202 0.000 1.181 117 A CA 1.241 53.184 52.037 -0.156 0.000 0.627 117 A CB -0.785 18.113 19.000 -0.170 0.000 0.818 117 A HN 0.407 nan 8.150 nan 0.000 0.445 118 R N -0.483 119.840 120.500 -0.294 0.000 2.081 118 R HA -0.166 4.174 4.340 0.000 0.000 0.235 118 R C 1.361 177.574 176.300 -0.145 0.000 1.131 118 R CA 1.863 57.802 56.100 -0.268 0.000 0.960 118 R CB -0.389 29.712 30.300 -0.332 0.000 0.856 118 R HN 0.459 nan 8.270 nan 0.000 0.436 119 D N -0.496 119.835 120.400 -0.114 0.000 2.144 119 D HA -0.105 4.535 4.640 0.000 0.000 0.199 119 D C 1.714 177.973 176.300 -0.067 0.000 0.984 119 D CA 1.579 55.535 54.000 -0.074 0.000 0.834 119 D CB -0.356 40.408 40.800 -0.059 0.000 0.955 119 D HN 0.244 nan 8.370 nan 0.000 0.465 120 T N 0.993 115.502 114.554 -0.075 0.000 2.821 120 T HA -0.093 4.257 4.350 0.000 0.000 0.267 120 T C 1.757 176.417 174.700 -0.065 0.000 1.046 120 T CA 0.331 62.393 62.100 -0.064 0.000 1.139 120 T CB -0.148 68.681 68.868 -0.065 0.000 0.871 120 T HN 0.020 nan 8.240 nan 0.000 0.454 121 L N 1.499 122.674 121.223 -0.080 0.000 2.072 121 L HA 0.083 4.423 4.340 0.000 0.000 0.205 121 L C 2.280 179.112 176.870 -0.062 0.000 1.079 121 L CA 1.634 56.427 54.840 -0.077 0.000 0.752 121 L CB -0.636 41.366 42.059 -0.096 0.000 0.906 121 L HN -0.019 nan 8.230 nan 0.000 0.436 122 R N 0.048 120.512 120.500 -0.060 0.000 2.115 122 R HA 0.027 4.367 4.340 0.000 0.000 0.230 122 R C 2.150 178.428 176.300 -0.036 0.000 1.111 122 R CA 1.223 57.297 56.100 -0.044 0.000 0.976 122 R CB -1.338 28.938 30.300 -0.040 0.000 0.870 122 R HN 0.478 nan 8.270 nan 0.000 0.445 123 A N 1.175 123.972 122.820 -0.039 0.000 1.930 123 A HA -0.050 4.270 4.320 0.000 0.000 0.217 123 A C 2.377 179.945 177.584 -0.027 0.000 1.175 123 A CA 0.874 52.892 52.037 -0.031 0.000 0.627 123 A CB -0.446 18.534 19.000 -0.034 0.000 0.815 123 A HN 0.164 nan 8.150 nan 0.000 0.443 124 L N -0.662 120.542 121.223 -0.033 0.000 2.027 124 L HA -0.165 4.175 4.340 0.000 0.000 0.206 124 L C 2.543 179.404 176.870 -0.014 0.000 1.074 124 L CA 1.100 55.924 54.840 -0.027 0.000 0.745 124 L CB -0.523 41.511 42.059 -0.042 0.000 0.898 124 L HN 0.368 nan 8.230 nan 0.000 0.433 125 L N -0.606 120.604 121.223 -0.022 0.000 2.093 125 L HA -0.211 4.129 4.340 0.000 0.000 0.208 125 L C 2.123 178.984 176.870 -0.015 0.000 1.085 125 L CA 0.945 55.776 54.840 -0.015 0.000 0.755 125 L CB -0.649 41.397 42.059 -0.023 0.000 0.904 125 L HN 0.275 nan 8.230 nan 0.000 0.435 126 D N 0.025 120.414 120.400 -0.018 0.000 2.218 126 D HA -0.129 4.511 4.640 0.000 0.000 0.204 126 D C 1.307 177.602 176.300 -0.009 0.000 0.976 126 D CA 0.994 54.984 54.000 -0.017 0.000 0.853 126 D CB -0.166 40.623 40.800 -0.018 0.000 0.939 126 D HN 0.376 nan 8.370 nan 0.000 0.481 127 N N 0.303 119.005 118.700 0.003 0.000 2.238 127 N HA 0.045 4.785 4.740 0.000 0.000 0.222 127 N C -0.355 175.189 175.510 0.056 0.000 1.133 127 N CA -0.054 53.009 53.050 0.021 0.000 0.854 127 N CB 0.446 38.942 38.487 0.015 0.000 1.041 127 N HN 0.186 nan 8.380 nan 0.000 0.510 128 N N -0.829 117.903 118.700 0.053 0.000 2.828 128 N HA -0.155 4.585 4.740 0.000 0.000 0.248 128 N C -0.741 174.901 175.510 0.219 0.000 1.044 128 N CA 0.212 53.337 53.050 0.126 0.000 0.851 128 N CB -1.021 37.537 38.487 0.119 0.000 1.136 128 N HN -0.034 nan 8.380 nan 0.000 0.572 129 V N 1.518 121.493 119.914 0.102 0.000 2.488 129 V HA 0.183 4.303 4.120 0.000 0.000 0.277 129 V C 0.884 176.958 176.094 -0.034 0.000 1.046 129 V CA -0.482 61.844 62.300 0.043 0.000 0.986 129 V CB 1.530 33.366 31.823 0.022 0.000 0.989 129 V HN 0.001 nan 8.190 nan 0.000 0.475 130 V N 8.729 128.545 119.914 -0.162 0.000 2.415 130 V HA 0.166 4.286 4.120 0.000 0.000 0.267 130 V C -2.043 173.909 176.094 -0.237 0.000 1.042 130 V CA -1.295 60.843 62.300 -0.269 0.000 1.000 130 V CB 0.695 32.128 31.823 -0.649 0.000 1.015 130 V HN 0.785 nan 8.190 nan 0.000 0.478 131 P HA 0.237 nan 4.420 nan 0.000 0.282 131 P C -0.626 176.553 177.300 -0.202 0.000 1.262 131 P CA -0.170 62.838 63.100 -0.153 0.000 0.773 131 P CB 0.960 32.593 31.700 -0.112 0.000 0.879 132 V N 6.141 125.930 119.914 -0.207 0.000 2.318 132 V HA 0.328 4.448 4.120 0.000 0.000 0.271 132 V C 0.531 176.514 176.094 -0.186 0.000 1.030 132 V CA -0.289 61.844 62.300 -0.279 0.000 0.844 132 V CB 0.400 32.020 31.823 -0.338 0.000 1.015 132 V HN 0.435 nan 8.190 nan 0.000 0.460 133 I N 4.752 125.218 120.570 -0.174 0.000 2.607 133 I HA 0.607 4.777 4.170 0.000 0.000 0.305 133 I C -0.058 176.010 176.117 -0.083 0.000 0.995 133 I CA -0.332 60.904 61.300 -0.106 0.000 1.148 133 I CB 2.086 40.031 38.000 -0.092 0.000 1.323 133 I HN 0.565 nan 8.210 nan 0.000 0.461 134 N N 2.378 121.051 118.700 -0.045 0.000 2.823 134 N HA 0.165 4.905 4.740 0.000 0.000 0.251 134 N C -1.202 174.304 175.510 -0.007 0.000 1.392 134 N CA -0.694 52.345 53.050 -0.019 0.000 0.864 134 N CB 1.726 40.213 38.487 -0.001 0.000 1.481 134 N HN 0.507 nan 8.380 nan 0.000 0.508 135 E N 0.142 120.344 120.200 0.004 0.000 2.481 135 E HA -0.026 4.324 4.350 0.000 0.000 0.263 135 E C -0.120 176.487 176.600 0.011 0.000 0.992 135 E CA 0.251 56.657 56.400 0.010 0.000 0.938 135 E CB 0.240 29.949 29.700 0.016 0.000 0.933 135 E HN 0.337 nan 8.360 nan 0.000 0.453 136 N N 4.040 122.747 118.700 0.011 0.000 3.178 136 N HA -0.026 4.714 4.740 0.000 0.000 0.300 136 N C -0.400 175.118 175.510 0.014 0.000 1.242 136 N CA 0.120 53.176 53.050 0.011 0.000 1.192 136 N CB -0.083 38.410 38.487 0.010 0.000 1.463 136 N HN 0.474 nan 8.380 nan 0.000 0.539 137 D N 0.466 120.875 120.400 0.015 0.000 2.228 137 D HA -0.168 4.472 4.640 0.000 0.000 0.203 137 D C 1.178 177.486 176.300 0.014 0.000 0.988 137 D CA 0.940 54.950 54.000 0.016 0.000 0.864 137 D CB 0.346 41.157 40.800 0.019 0.000 0.928 137 D HN 0.588 nan 8.370 nan 0.000 0.469 138 A N 0.175 123.002 122.820 0.011 0.000 2.072 138 A HA 0.088 4.408 4.320 0.000 0.000 0.216 138 A C 1.078 178.668 177.584 0.009 0.000 1.156 138 A CA 0.368 52.411 52.037 0.009 0.000 0.701 138 A CB 0.670 19.674 19.000 0.006 0.000 0.816 138 A HN 0.067 nan 8.150 nan 0.000 0.458 139 V N 0.120 120.040 119.914 0.010 0.000 2.443 139 V HA 0.673 4.793 4.120 0.000 0.000 0.272 139 V C -0.480 175.622 176.094 0.013 0.000 1.002 139 V CA 0.241 62.547 62.300 0.011 0.000 0.840 139 V CB 0.211 32.039 31.823 0.009 0.000 1.042 139 V HN 0.781 nan 8.190 nan 0.000 0.446 140 A N 2.467 125.297 122.820 0.015 0.000 2.572 140 A HA 0.692 5.012 4.320 0.000 0.000 0.303 140 A C -0.192 177.403 177.584 0.019 0.000 1.059 140 A CA -0.204 51.844 52.037 0.018 0.000 0.788 140 A CB 1.119 20.131 19.000 0.020 0.000 1.282 140 A HN 0.758 nan 8.150 nan 0.000 0.397 141 T N 0.362 114.928 114.554 0.020 0.000 2.904 141 T HA 0.581 4.931 4.350 0.000 0.000 0.290 141 T C 1.546 176.259 174.700 0.022 0.000 1.018 141 T CA 0.188 62.300 62.100 0.021 0.000 1.075 141 T CB 1.490 70.370 68.868 0.021 0.000 0.986 141 T HN 1.917 nan 8.240 nan 0.000 0.523 142 A N 1.545 124.379 122.820 0.022 0.000 1.892 142 A HA -0.148 4.172 4.320 0.000 0.000 0.218 142 A C 2.137 179.736 177.584 0.025 0.000 1.188 142 A CA 2.048 54.099 52.037 0.023 0.000 0.631 142 A CB -1.170 17.843 19.000 0.022 0.000 0.822 142 A HN 0.967 nan 8.150 nan 0.000 0.447 143 E N 0.179 120.394 120.200 0.025 0.000 2.095 143 E HA -0.269 4.081 4.350 0.000 0.000 0.212 143 E C 1.772 178.389 176.600 0.029 0.000 1.044 143 E CA 2.101 58.516 56.400 0.026 0.000 0.857 143 E CB -0.672 29.043 29.700 0.025 0.000 0.764 143 E HN 0.919 nan 8.360 nan 0.000 0.462 144 I N -2.004 118.584 120.570 0.030 0.000 3.428 144 I HA 0.086 4.256 4.170 0.000 0.000 0.286 144 I C 0.455 176.595 176.117 0.039 0.000 1.287 144 I CA 0.045 61.367 61.300 0.036 0.000 1.396 144 I CB 0.049 38.070 38.000 0.035 0.000 1.062 144 I HN -0.186 nan 8.210 nan 0.000 0.471 145 K N 0.989 121.410 120.400 0.034 0.000 2.219 145 K HA 0.199 4.519 4.320 0.000 0.000 0.258 145 K C 1.061 177.684 176.600 0.039 0.000 1.008 145 K CA -0.235 56.072 56.287 0.034 0.000 0.928 145 K CB 1.878 34.395 32.500 0.028 0.000 0.983 145 K HN -0.051 nan 8.250 nan 0.000 0.484 146 V N 0.872 120.808 119.914 0.037 0.000 2.488 146 V HA -0.062 4.058 4.120 0.000 0.000 0.246 146 V C 1.465 177.576 176.094 0.029 0.000 1.046 146 V CA 1.970 64.292 62.300 0.038 0.000 1.053 146 V CB -0.560 31.283 31.823 0.033 0.000 0.679 146 V HN 1.204 nan 8.190 nan 0.000 0.458 147 G N 0.601 109.416 108.800 0.024 0.000 2.238 147 G HA2 -0.171 3.789 3.960 0.000 0.000 0.217 147 G HA3 -0.171 3.789 3.960 0.000 0.000 0.217 147 G C -0.012 174.897 174.900 0.016 0.000 0.996 147 G CA 0.207 45.320 45.100 0.021 0.000 0.632 147 G HN 0.751 nan 8.290 nan 0.000 0.503 148 D N -1.106 119.302 120.400 0.012 0.000 2.728 148 D HA 0.224 4.864 4.640 0.000 0.000 0.249 148 D C -0.126 176.176 176.300 0.003 0.000 1.225 148 D CA -0.618 53.387 54.000 0.008 0.000 0.748 148 D CB -0.048 40.754 40.800 0.003 0.000 1.326 148 D HN -0.113 nan 8.370 nan 0.000 0.426 149 N N 0.110 118.812 118.700 0.003 0.000 2.412 149 N HA 0.006 4.746 4.740 0.000 0.000 0.184 149 N C 0.699 176.199 175.510 -0.016 0.000 1.101 149 N CA 0.318 53.366 53.050 -0.002 0.000 0.881 149 N CB 0.152 38.642 38.487 0.006 0.000 0.969 149 N HN 0.323 nan 8.380 nan 0.000 0.459 150 D N 0.499 120.886 120.400 -0.021 0.000 2.084 150 D HA -0.057 4.583 4.640 0.000 0.000 0.196 150 D C 1.349 177.614 176.300 -0.059 0.000 0.985 150 D CA 0.875 54.849 54.000 -0.042 0.000 0.826 150 D CB -0.144 40.627 40.800 -0.048 0.000 0.978 150 D HN 0.235 nan 8.370 nan 0.000 0.456 151 N N 0.811 119.481 118.700 -0.051 0.000 2.166 151 N HA -0.124 4.616 4.740 0.000 0.000 0.186 151 N C 2.015 177.502 175.510 -0.038 0.000 1.019 151 N CA 0.322 53.339 53.050 -0.056 0.000 0.856 151 N CB -0.216 38.248 38.487 -0.037 0.000 0.993 151 N HN 0.143 nan 8.380 nan 0.000 0.426 152 L N 1.618 122.829 121.223 -0.020 0.000 2.046 152 L HA -0.120 4.220 4.340 0.000 0.000 0.208 152 L C 2.405 179.262 176.870 -0.022 0.000 1.077 152 L CA 1.557 56.392 54.840 -0.008 0.000 0.747 152 L CB -0.851 41.206 42.059 -0.004 0.000 0.896 152 L HN 0.167 nan 8.230 nan 0.000 0.432 153 S N -0.643 115.036 115.700 -0.036 0.000 2.399 153 S HA -0.117 4.353 4.470 0.000 0.000 0.231 153 S C 2.088 176.657 174.600 -0.052 0.000 1.022 153 S CA 0.805 58.979 58.200 -0.044 0.000 0.983 153 S CB -0.908 62.264 63.200 -0.047 0.000 0.803 153 S HN 0.515 nan 8.310 nan 0.000 0.480 154 A N 2.104 124.883 122.820 -0.068 0.000 1.898 154 A HA 0.205 4.525 4.320 0.000 0.000 0.216 154 A C 2.310 179.863 177.584 -0.052 0.000 1.181 154 A CA 1.271 53.253 52.037 -0.091 0.000 0.620 154 A CB -0.782 18.126 19.000 -0.153 0.000 0.819 154 A HN 0.536 nan 8.150 nan 0.000 0.442 155 L N -0.685 120.529 121.223 -0.015 0.000 2.056 155 L HA -0.162 4.178 4.340 0.000 0.000 0.207 155 L C 3.088 179.988 176.870 0.050 0.000 1.078 155 L CA 1.019 55.898 54.840 0.064 0.000 0.749 155 L CB -0.663 41.454 42.059 0.097 0.000 0.901 155 L HN 0.410 nan 8.230 nan 0.000 0.433 156 A N 0.316 123.137 122.820 0.002 0.000 1.917 156 A HA -0.232 4.088 4.320 0.000 0.000 0.219 156 A C 2.554 180.124 177.584 -0.024 0.000 1.182 156 A CA 1.979 54.001 52.037 -0.025 0.000 0.633 156 A CB -0.738 18.238 19.000 -0.042 0.000 0.819 156 A HN 0.420 nan 8.150 nan 0.000 0.448 157 A N -0.070 122.739 122.820 -0.018 0.000 1.877 157 A HA -0.090 4.230 4.320 0.000 0.000 0.216 157 A C 2.140 179.732 177.584 0.013 0.000 1.186 157 A CA 1.528 53.556 52.037 -0.015 0.000 0.620 157 A CB -0.629 18.353 19.000 -0.029 0.000 0.822 157 A HN 0.502 nan 8.150 nan 0.000 0.443 158 I N -0.377 120.221 120.570 0.047 0.000 2.127 158 I HA -0.307 3.863 4.170 0.000 0.000 0.241 158 I C 2.473 178.653 176.117 0.105 0.000 1.075 158 I CA 1.472 62.844 61.300 0.121 0.000 1.334 158 I CB -0.448 37.689 38.000 0.228 0.000 1.040 158 I HN 0.302 nan 8.210 nan 0.000 0.405 159 L N 0.507 121.749 121.223 0.033 0.000 2.012 159 L HA -0.237 4.103 4.340 0.000 0.000 0.210 159 L C 2.660 179.481 176.870 -0.082 0.000 1.073 159 L CA 1.600 56.365 54.840 -0.126 0.000 0.748 159 L CB -0.681 41.257 42.059 -0.202 0.000 0.891 159 L HN 0.271 nan 8.230 nan 0.000 0.431 160 A N -0.461 122.331 122.820 -0.048 0.000 2.167 160 A HA 0.183 4.503 4.320 0.000 0.000 0.214 160 A C 1.608 179.184 177.584 -0.014 0.000 1.151 160 A CA 0.745 52.759 52.037 -0.039 0.000 0.735 160 A CB -0.676 18.301 19.000 -0.038 0.000 0.802 160 A HN 0.543 nan 8.150 nan 0.000 0.467 161 G N -1.008 107.797 108.800 0.008 0.000 2.333 161 G HA2 0.129 4.089 3.960 0.000 0.000 0.296 161 G HA3 0.129 4.089 3.960 0.000 0.000 0.296 161 G C 0.293 175.202 174.900 0.016 0.000 1.059 161 G CA 0.449 45.563 45.100 0.025 0.000 1.050 161 G HN 1.469 nan 8.290 nan 0.000 0.508 162 A N -0.563 122.263 122.820 0.009 0.000 2.332 162 A HA 0.670 4.990 4.320 0.000 0.000 0.258 162 A C 1.176 178.762 177.584 0.004 0.000 1.087 162 A CA 0.420 52.457 52.037 0.000 0.000 0.802 162 A CB 0.547 19.540 19.000 -0.012 0.000 1.042 162 A HN 0.286 nan 8.150 nan 0.000 0.489 163 D N 0.100 120.499 120.400 -0.001 0.000 2.269 163 D HA 0.068 4.708 4.640 0.000 0.000 0.220 163 D C 0.064 176.356 176.300 -0.014 0.000 0.962 163 D CA 1.173 55.172 54.000 -0.002 0.000 0.884 163 D CB 0.223 41.023 40.800 -0.000 0.000 1.023 163 D HN 0.555 nan 8.370 nan 0.000 0.484 164 K N 0.275 120.660 120.400 -0.026 0.000 2.385 164 K HA 0.547 4.867 4.320 0.000 0.000 0.248 164 K C -1.158 175.420 176.600 -0.036 0.000 0.955 164 K CA -0.925 55.340 56.287 -0.035 0.000 0.816 164 K CB 2.880 35.351 32.500 -0.048 0.000 1.250 164 K HN -0.136 nan 8.250 nan 0.000 0.434 165 L N 2.546 123.746 121.223 -0.038 0.000 2.349 165 L HA 0.413 4.753 4.340 0.000 0.000 0.278 165 L C -1.711 175.139 176.870 -0.034 0.000 0.996 165 L CA -0.832 53.984 54.840 -0.040 0.000 0.825 165 L CB 1.410 43.437 42.059 -0.053 0.000 1.243 165 L HN 0.536 nan 8.230 nan 0.000 0.412 166 L N 6.436 127.642 121.223 -0.029 0.000 2.276 166 L HA 0.507 4.847 4.340 0.000 0.000 0.286 166 L C -1.177 175.686 176.870 -0.011 0.000 1.024 166 L CA -0.165 54.664 54.840 -0.018 0.000 0.826 166 L CB 1.023 43.072 42.059 -0.016 0.000 1.211 166 L HN 0.604 nan 8.230 nan 0.000 0.422 167 L N 6.867 128.086 121.223 -0.007 0.000 2.352 167 L HA 0.313 4.653 4.340 0.000 0.000 0.272 167 L C -0.278 176.602 176.870 0.017 0.000 1.109 167 L CA -0.317 54.522 54.840 -0.002 0.000 0.952 167 L CB 0.098 42.147 42.059 -0.017 0.000 1.314 167 L HN 0.499 nan 8.230 nan 0.000 0.427 168 L N 2.570 123.808 121.223 0.025 0.000 2.418 168 L HA 0.241 4.581 4.340 0.000 0.000 0.274 168 L C 0.603 177.500 176.870 0.044 0.000 1.135 168 L CA 0.523 55.384 54.840 0.035 0.000 0.870 168 L CB 0.849 42.936 42.059 0.046 0.000 1.154 168 L HN 0.506 nan 8.230 nan 0.000 0.462 169 T N -0.213 114.367 114.554 0.044 0.000 2.831 169 T HA 0.226 4.576 4.350 0.000 0.000 0.287 169 T C -0.036 174.697 174.700 0.054 0.000 1.070 169 T CA -0.638 61.492 62.100 0.050 0.000 1.010 169 T CB 1.481 70.378 68.868 0.048 0.000 1.264 169 T HN 0.706 nan 8.240 nan 0.000 0.532 170 D N 1.371 121.806 120.400 0.058 0.000 2.352 170 D HA 0.157 4.797 4.640 0.000 0.000 0.236 170 D C 0.409 176.747 176.300 0.063 0.000 1.148 170 D CA -0.090 53.945 54.000 0.059 0.000 0.844 170 D CB 0.019 40.854 40.800 0.057 0.000 0.933 170 D HN 0.540 nan 8.370 nan 0.000 0.507 171 Q N -0.503 119.341 119.800 0.074 0.000 2.630 171 Q HA 0.212 4.552 4.340 0.000 0.000 0.295 171 Q C -0.298 175.766 176.000 0.106 0.000 0.944 171 Q CA -0.723 55.142 55.803 0.103 0.000 0.766 171 Q CB 0.881 29.698 28.738 0.131 0.000 1.471 171 Q HN -0.134 nan 8.270 nan 0.000 0.416 172 K N -0.020 120.466 120.400 0.143 0.000 2.283 172 K HA 0.156 4.476 4.320 0.000 0.000 0.202 172 K C 0.307 176.887 176.600 -0.034 0.000 1.048 172 K CA 1.241 57.562 56.287 0.057 0.000 0.948 172 K CB -0.142 32.400 32.500 0.069 0.000 0.742 172 K HN 0.852 nan 8.250 nan 0.000 0.458 173 G N 1.132 109.922 108.800 -0.016 0.000 3.187 173 G HA2 -0.053 3.907 3.960 0.000 0.000 0.682 173 G HA3 -0.053 3.907 3.960 0.000 0.000 0.682 173 G C -0.799 174.021 174.900 -0.132 0.000 1.266 173 G CA -1.022 44.058 45.100 -0.033 0.000 0.902 173 G HN 0.056 nan 8.290 nan 0.000 0.589 174 L N 1.408 122.639 121.223 0.013 0.000 3.362 174 L HA -0.203 4.137 4.340 0.000 0.000 0.551 174 L C -0.357 176.447 176.870 -0.110 0.000 1.003 174 L CA 1.164 56.013 54.840 0.016 0.000 1.186 174 L CB -0.967 41.111 42.059 0.033 0.000 1.013 174 L HN 0.714 nan 8.230 nan 0.000 0.600 175 Y N 2.008 122.312 120.300 0.007 0.000 2.488 175 Y HA 0.218 4.768 4.550 0.000 0.000 0.325 175 Y C 1.943 177.842 175.900 -0.001 0.000 1.204 175 Y CA 0.291 58.390 58.100 -0.003 0.000 1.229 175 Y CB 1.033 39.495 38.460 0.002 0.000 1.274 175 Y HN 0.639 nan 8.280 nan 0.000 0.493 176 T N -1.862 112.798 114.554 0.175 0.000 2.881 176 T HA -0.002 4.348 4.350 0.000 0.000 0.270 176 T C 1.015 175.773 174.700 0.097 0.000 1.068 176 T CA 1.557 63.718 62.100 0.102 0.000 1.131 176 T CB -0.154 68.762 68.868 0.080 0.000 0.871 176 T HN 0.742 nan 8.240 nan 0.000 0.479 177 A N 1.027 123.919 122.820 0.119 0.000 1.766 177 A HA 0.465 4.785 4.320 0.000 0.000 0.172 177 A C 0.745 178.330 177.584 0.001 0.000 1.489 177 A CA 0.413 52.483 52.037 0.055 0.000 1.662 177 A CB -0.631 18.386 19.000 0.027 0.000 1.591 177 A HN 0.551 nan 8.150 nan 0.000 0.804 178 D N 1.819 122.168 120.400 -0.084 0.000 2.433 178 D HA 0.399 5.039 4.640 0.000 0.000 0.274 178 D C -1.143 174.946 176.300 -0.351 0.000 1.344 178 D CA -0.055 53.815 54.000 -0.217 0.000 0.989 178 D CB -0.372 nan 40.800 nan 0.000 1.116 178 D HN 0.296 nan 8.370 nan 0.000 0.533 179 P HA 0.060 nan 4.420 nan 0.000 0.216 179 P C 1.130 178.329 177.300 -0.168 0.000 1.156 179 P CA 0.596 63.597 63.100 -0.165 0.000 0.855 179 P CB 0.490 32.149 31.700 -0.068 0.000 0.786 180 R N -1.501 118.925 120.500 -0.124 0.000 2.544 180 R HA 0.275 4.615 4.340 0.000 0.000 0.303 180 R C 1.089 177.339 176.300 -0.083 0.000 0.939 180 R CA 0.440 56.484 56.100 -0.092 0.000 1.102 180 R CB 0.661 30.928 30.300 -0.055 0.000 1.440 180 R HN 0.272 nan 8.270 nan 0.000 0.532 181 S N -0.621 115.025 115.700 -0.090 0.000 3.972 181 S HA 0.069 4.539 4.470 0.000 0.000 0.190 181 S C -0.331 174.229 174.600 -0.068 0.000 1.204 181 S CA -0.572 57.589 58.200 -0.066 0.000 1.285 181 S CB 0.075 63.250 63.200 -0.042 0.000 1.849 181 S HN 0.239 nan 8.310 nan 0.000 0.762 182 N N 2.739 121.412 118.700 -0.045 0.000 2.701 182 N HA -0.129 4.611 4.740 0.000 0.000 0.252 182 N C -1.931 173.564 175.510 -0.025 0.000 1.002 182 N CA 0.814 53.846 53.050 -0.031 0.000 0.758 182 N CB -1.484 36.985 38.487 -0.030 0.000 0.937 182 N HN 0.397 nan 8.380 nan 0.000 0.538 183 P HA -0.297 nan 4.420 nan 0.000 0.224 183 P C 1.277 178.572 177.300 -0.009 0.000 1.031 183 P CA 1.950 65.038 63.100 -0.020 0.000 1.031 183 P CB -0.185 31.508 31.700 -0.011 0.000 0.742 184 Q N -1.045 118.758 119.800 0.005 0.000 2.242 184 Q HA 0.357 4.697 4.340 0.000 0.000 0.246 184 Q C -0.049 175.975 176.000 0.040 0.000 0.883 184 Q CA -0.164 55.653 55.803 0.023 0.000 0.984 184 Q CB -0.262 28.488 28.738 0.020 0.000 1.096 184 Q HN 0.122 nan 8.270 nan 0.000 0.452 185 A N 1.488 124.330 122.820 0.038 0.000 2.410 185 A HA 0.235 4.555 4.320 0.000 0.000 0.292 185 A C -0.111 177.579 177.584 0.176 0.000 1.232 185 A CA -0.302 51.777 52.037 0.069 0.000 0.893 185 A CB 0.081 19.100 19.000 0.033 0.000 1.131 185 A HN 0.422 nan 8.150 nan 0.000 0.530 186 E N 1.083 121.378 120.200 0.159 0.000 2.345 186 E HA 0.294 4.644 4.350 0.000 0.000 0.259 186 E C -0.604 176.079 176.600 0.138 0.000 1.117 186 E CA -0.739 55.756 56.400 0.158 0.000 0.913 186 E CB 0.970 30.704 29.700 0.058 0.000 1.057 186 E HN 0.597 nan 8.360 nan 0.000 0.432 187 L N 2.275 123.449 121.223 -0.083 0.000 2.360 187 L HA 0.178 4.518 4.340 0.000 0.000 0.276 187 L C -0.619 176.101 176.870 -0.251 0.000 1.121 187 L CA 0.342 54.909 54.840 -0.455 0.000 0.845 187 L CB 0.319 42.099 42.059 -0.465 0.000 1.143 187 L HN 0.393 nan 8.230 nan 0.000 0.452 188 I N 6.162 126.579 120.570 -0.256 0.000 2.436 188 I HA 0.030 4.200 4.170 0.000 0.000 0.289 188 I C 1.288 177.259 176.117 -0.244 0.000 1.083 188 I CA 0.190 61.371 61.300 -0.199 0.000 1.372 188 I CB 0.525 38.416 38.000 -0.182 0.000 1.408 188 I HN 0.753 nan 8.210 nan 0.000 0.516 189 K N 4.648 124.932 120.400 -0.195 0.000 2.098 189 K HA 0.036 4.356 4.320 0.000 0.000 0.203 189 K C -0.077 176.384 176.600 -0.233 0.000 1.051 189 K CA 0.962 57.139 56.287 -0.183 0.000 0.957 189 K CB 0.449 32.883 32.500 -0.109 0.000 0.738 189 K HN 0.587 nan 8.250 nan 0.000 0.447 190 D N 0.598 120.841 120.400 -0.261 0.000 2.863 190 D HA 0.205 4.845 4.640 0.000 0.000 0.245 190 D C -1.452 174.522 176.300 -0.544 0.000 1.211 190 D CA -0.400 53.374 54.000 -0.378 0.000 0.888 190 D CB 2.675 43.287 40.800 -0.314 0.000 1.483 190 D HN -0.186 nan 8.370 nan 0.000 0.533 191 V N 3.019 122.568 119.914 -0.608 0.000 2.409 191 V HA 0.243 4.363 4.120 0.000 0.000 0.291 191 V C -0.736 175.146 176.094 -0.353 0.000 1.020 191 V CA -0.629 61.388 62.300 -0.472 0.000 0.848 191 V CB 1.167 32.637 31.823 -0.588 0.000 0.990 191 V HN 0.467 nan 8.190 nan 0.000 0.430 192 Y N 3.009 123.313 120.300 0.007 0.000 2.793 192 Y HA 0.611 5.161 4.550 0.000 0.000 0.374 192 Y C 1.028 176.955 175.900 0.044 0.000 1.135 192 Y CA -0.075 58.023 58.100 -0.002 0.000 1.451 192 Y CB 0.959 39.355 38.460 -0.107 0.000 1.541 192 Y HN 0.882 nan 8.280 nan 0.000 0.546 193 G N 1.277 110.188 108.800 0.186 0.000 3.434 193 G HA2 -0.149 3.811 3.960 0.000 0.000 0.686 193 G HA3 -0.149 3.811 3.960 0.000 0.000 0.686 193 G C -0.876 174.110 174.900 0.143 0.000 1.099 193 G CA -1.312 43.880 45.100 0.155 0.000 0.931 193 G HN 0.257 nan 8.290 nan 0.000 0.520 194 I N 3.163 123.822 120.570 0.148 0.000 2.754 194 I HA 0.427 4.597 4.170 0.000 0.000 0.285 194 I C 0.581 176.745 176.117 0.080 0.000 1.166 194 I CA 0.487 61.863 61.300 0.126 0.000 1.417 194 I CB 0.810 38.857 38.000 0.080 0.000 1.382 194 I HN 0.720 nan 8.210 nan 0.000 0.588 195 D N 2.919 123.360 120.400 0.070 0.000 2.706 195 D HA 0.102 4.742 4.640 0.000 0.000 0.227 195 D C -0.387 175.939 176.300 0.043 0.000 1.233 195 D CA -0.489 53.541 54.000 0.050 0.000 0.768 195 D CB 0.844 41.674 40.800 0.050 0.000 1.490 195 D HN 0.280 nan 8.370 nan 0.000 0.458 196 D N 0.949 121.368 120.400 0.032 0.000 2.149 196 D HA -0.093 4.547 4.640 0.000 0.000 0.198 196 D C 2.023 178.340 176.300 0.029 0.000 0.990 196 D CA 2.066 56.082 54.000 0.027 0.000 0.839 196 D CB -0.311 40.501 40.800 0.021 0.000 0.948 196 D HN 0.596 nan 8.370 nan 0.000 0.460 197 A N -0.025 122.812 122.820 0.029 0.000 2.125 197 A HA -0.080 4.240 4.320 0.000 0.000 0.219 197 A C 1.107 178.710 177.584 0.031 0.000 1.156 197 A CA 0.475 52.528 52.037 0.027 0.000 0.671 197 A CB -0.236 18.779 19.000 0.025 0.000 0.794 197 A HN 0.121 nan 8.150 nan 0.000 0.459 198 L N -0.032 121.215 121.223 0.039 0.000 2.648 198 L HA 0.390 4.730 4.340 0.000 0.000 0.238 198 L C 0.909 177.807 176.870 0.046 0.000 1.316 198 L CA 0.683 55.549 54.840 0.044 0.000 1.241 198 L CB -0.850 41.242 42.059 0.054 0.000 1.499 198 L HN 0.342 nan 8.230 nan 0.000 0.411 199 R N -0.853 119.670 120.500 0.038 0.000 2.483 199 R HA 0.256 4.596 4.340 0.000 0.000 0.170 199 R C 0.370 176.687 176.300 0.029 0.000 0.555 199 R CA 0.648 56.770 56.100 0.036 0.000 0.781 199 R CB 0.258 30.580 30.300 0.036 0.000 1.238 199 R HN 0.419 nan 8.270 nan 0.000 0.549 200 A N 0.233 123.069 122.820 0.026 0.000 1.857 200 A HA 0.308 4.628 4.320 0.000 0.000 0.192 200 A C 1.165 178.762 177.584 0.021 0.000 2.203 200 A CA -0.175 51.875 52.037 0.022 0.000 1.377 200 A CB -0.526 18.486 19.000 0.019 0.000 0.976 200 A HN 0.147 nan 8.150 nan 0.000 0.594 201 I N 0.400 120.982 120.570 0.020 0.000 2.423 201 I HA -0.037 4.133 4.170 0.000 0.000 0.254 201 I C 1.384 177.515 176.117 0.023 0.000 1.151 201 I CA 0.975 62.286 61.300 0.019 0.000 1.421 201 I CB -0.188 37.822 38.000 0.017 0.000 1.079 201 I HN 0.433 nan 8.210 nan 0.000 0.431 215 S N -0.303 115.401 115.700 0.006 0.000 2.355 215 S HA -0.123 4.347 4.470 0.000 0.000 0.222 215 S C 1.728 176.311 174.600 -0.029 0.000 1.031 215 S CA 2.564 60.760 58.200 -0.006 0.000 0.993 215 S CB -0.328 62.872 63.200 0.001 0.000 0.859 215 S HN 0.702 nan 8.310 nan 0.000 0.453 216 T N -0.311 114.227 114.554 -0.027 0.000 2.881 216 T HA 0.007 4.357 4.350 0.000 0.000 0.270 216 T C 1.635 176.290 174.700 -0.075 0.000 1.068 216 T CA 1.099 63.173 62.100 -0.043 0.000 1.131 216 T CB -0.375 68.477 68.868 -0.027 0.000 0.871 216 T HN 0.421 nan 8.240 nan 0.000 0.479 217 K N 0.870 121.225 120.400 -0.074 0.000 2.057 217 K HA 0.190 4.510 4.320 0.000 0.000 0.206 217 K C 2.259 178.725 176.600 -0.223 0.000 1.050 217 K CA 0.942 57.157 56.287 -0.119 0.000 0.935 217 K CB -0.356 32.102 32.500 -0.070 0.000 0.715 217 K HN 0.314 nan 8.250 nan 0.000 0.439 218 L N 1.088 122.202 121.223 -0.181 0.000 2.191 218 L HA -0.207 4.133 4.340 0.000 0.000 0.212 218 L C 2.349 179.084 176.870 -0.224 0.000 1.103 218 L CA 1.261 55.958 54.840 -0.237 0.000 0.769 218 L CB -0.351 41.656 42.059 -0.086 0.000 0.908 218 L HN 0.293 nan 8.230 nan 0.000 0.438 219 Q N -0.388 119.316 119.800 -0.160 0.000 2.096 219 Q HA -0.096 4.244 4.340 0.000 0.000 0.197 219 Q C 2.498 178.383 176.000 -0.192 0.000 0.964 219 Q CA 1.278 56.994 55.803 -0.144 0.000 0.838 219 Q CB -0.141 28.538 28.738 -0.098 0.000 0.906 219 Q HN 0.526 nan 8.270 nan 0.000 0.444 220 A N 1.404 124.105 122.820 -0.198 0.000 1.877 220 A HA -0.162 4.158 4.320 0.000 0.000 0.216 220 A C 2.327 179.745 177.584 -0.276 0.000 1.186 220 A CA 1.680 53.588 52.037 -0.215 0.000 0.620 220 A CB -0.876 18.020 19.000 -0.175 0.000 0.822 220 A HN 0.391 nan 8.150 nan 0.000 0.443 221 A N -0.093 122.502 122.820 -0.375 0.000 1.883 221 A HA -0.247 4.073 4.320 0.000 0.000 0.217 221 A C 1.884 179.283 177.584 -0.309 0.000 1.186 221 A CA 2.336 54.082 52.037 -0.486 0.000 0.624 221 A CB -0.789 17.543 19.000 -1.113 0.000 0.822 221 A HN 0.533 nan 8.150 nan 0.000 0.444 222 D N -0.632 119.610 120.400 -0.263 0.000 2.097 222 D HA -0.118 4.522 4.640 0.000 0.000 0.195 222 D C 1.864 178.035 176.300 -0.214 0.000 0.989 222 D CA 1.540 55.443 54.000 -0.163 0.000 0.827 222 D CB -0.163 40.567 40.800 -0.117 0.000 0.966 222 D HN 0.139 nan 8.370 nan 0.000 0.456 223 V N 0.671 120.383 119.914 -0.336 0.000 2.295 223 V HA -0.217 3.903 4.120 0.000 0.000 0.246 223 V C 2.553 178.343 176.094 -0.507 0.000 1.049 223 V CA 1.925 63.840 62.300 -0.642 0.000 1.024 223 V CB -0.923 30.483 31.823 -0.694 0.000 0.648 223 V HN 0.331 nan 8.190 nan 0.000 0.447 224 A N -1.212 121.423 122.820 -0.309 0.000 1.930 224 A HA -0.232 4.088 4.320 0.000 0.000 0.217 224 A C 2.310 179.828 177.584 -0.110 0.000 1.175 224 A CA 2.078 54.001 52.037 -0.189 0.000 0.627 224 A CB -1.027 17.886 19.000 -0.145 0.000 0.815 224 A HN 0.606 nan 8.150 nan 0.000 0.443 225 C N -0.939 118.305 119.300 -0.092 0.000 2.440 225 C HA -0.021 4.439 4.460 0.000 0.000 0.278 225 C C 2.791 177.790 174.990 0.015 0.000 1.295 225 C CA 0.902 59.912 59.018 -0.012 0.000 1.738 225 C CB -1.316 26.438 27.740 0.024 0.000 1.987 225 C HN 0.594 nan 8.230 nan 0.000 0.492 226 R N 1.167 121.667 120.500 -0.000 0.000 2.148 226 R HA -0.026 4.314 4.340 0.000 0.000 0.227 226 R C 2.104 178.469 176.300 0.109 0.000 1.103 226 R CA 1.391 57.537 56.100 0.076 0.000 0.983 226 R CB -0.309 30.084 30.300 0.154 0.000 0.874 226 R HN 0.507 nan 8.270 nan 0.000 0.451 227 A N 0.165 123.024 122.820 0.065 0.000 2.238 227 A HA 0.224 4.544 4.320 0.000 0.000 0.208 227 A C 1.244 178.865 177.584 0.061 0.000 1.177 227 A CA 0.701 52.793 52.037 0.091 0.000 0.804 227 A CB -0.021 19.018 19.000 0.065 0.000 0.823 227 A HN 0.423 nan 8.150 nan 0.000 0.482 228 G N -0.759 108.068 108.800 0.045 0.000 2.142 228 G HA2 -0.179 3.781 3.960 0.000 0.000 0.225 228 G HA3 -0.179 3.781 3.960 0.000 0.000 0.225 228 G C -0.145 174.774 174.900 0.032 0.000 1.015 228 G CA 0.146 45.273 45.100 0.046 0.000 0.716 228 G HN 0.506 nan 8.290 nan 0.000 0.508 229 I N 1.119 121.697 120.570 0.013 0.000 2.382 229 I HA 0.271 4.441 4.170 0.000 0.000 0.285 229 I C -0.445 175.668 176.117 -0.007 0.000 1.007 229 I CA -1.086 60.214 61.300 -0.000 0.000 1.142 229 I CB 1.266 39.257 38.000 -0.015 0.000 1.289 229 I HN -0.120 nan 8.210 nan 0.000 0.453 230 D N 4.064 124.459 120.400 -0.008 0.000 2.533 230 D HA 0.062 4.702 4.640 0.000 0.000 0.236 230 D C 0.291 176.574 176.300 -0.029 0.000 1.137 230 D CA 0.761 54.743 54.000 -0.029 0.000 0.867 230 D CB 0.967 41.729 40.800 -0.063 0.000 1.170 230 D HN 0.495 nan 8.370 nan 0.000 0.474 231 T N 1.366 115.919 114.554 -0.001 0.000 2.886 231 T HA 0.631 4.981 4.350 0.000 0.000 0.292 231 T C -0.837 173.921 174.700 0.097 0.000 1.012 231 T CA -0.775 61.331 62.100 0.010 0.000 0.982 231 T CB 0.506 69.342 68.868 -0.055 0.000 1.018 231 T HN 0.126 nan 8.240 nan 0.000 0.451 232 I N 4.745 125.347 120.570 0.054 0.000 2.474 232 I HA 0.537 4.707 4.170 0.000 0.000 0.294 232 I C -0.331 175.833 176.117 0.079 0.000 1.005 232 I CA -0.699 60.639 61.300 0.064 0.000 1.113 232 I CB 2.002 39.996 38.000 -0.010 0.000 1.289 232 I HN 0.638 nan 8.210 nan 0.000 0.436 233 I N 5.384 126.028 120.570 0.122 0.000 2.330 233 I HA 0.754 4.924 4.170 0.000 0.000 0.289 233 I C 0.002 176.139 176.117 0.034 0.000 1.001 233 I CA -0.182 61.170 61.300 0.088 0.000 1.193 233 I CB 1.210 39.303 38.000 0.155 0.000 1.345 233 I HN 0.729 nan 8.210 nan 0.000 0.461 234 A N 4.810 127.642 122.820 0.020 0.000 2.564 234 A HA 0.909 5.229 4.320 0.000 0.000 0.288 234 A C -0.884 176.710 177.584 0.017 0.000 1.164 234 A CA -0.734 51.306 52.037 0.005 0.000 0.712 234 A CB 1.423 20.418 19.000 -0.008 0.000 1.303 234 A HN 0.693 nan 8.150 nan 0.000 0.418 235 A N -0.009 122.819 122.820 0.014 0.000 2.354 235 A HA 0.511 4.831 4.320 0.000 0.000 0.281 235 A C 1.330 178.921 177.584 0.013 0.000 1.174 235 A CA 0.249 52.300 52.037 0.022 0.000 0.828 235 A CB -0.164 18.850 19.000 0.024 0.000 1.099 235 A HN 1.897 nan 8.150 nan 0.000 0.516 236 G N 1.615 110.428 108.800 0.022 0.000 2.440 236 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 236 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 236 G C 1.757 176.646 174.900 -0.018 0.000 1.154 236 G CA 1.451 46.561 45.100 0.017 0.000 0.767 236 G HN 1.149 nan 8.290 nan 0.000 0.552 237 S N -0.076 115.604 115.700 -0.033 0.000 2.447 237 S HA 0.018 4.488 4.470 0.000 0.000 0.233 237 S C 1.246 175.805 174.600 -0.069 0.000 1.006 237 S CA 0.644 58.790 58.200 -0.090 0.000 0.957 237 S CB -0.127 63.025 63.200 -0.080 0.000 0.773 237 S HN 0.385 nan 8.310 nan 0.000 0.507 238 K N 3.319 123.699 120.400 -0.035 0.000 2.453 238 K HA 0.106 4.426 4.320 0.000 0.000 0.280 238 K C -2.688 173.892 176.600 -0.034 0.000 1.045 238 K CA -1.562 54.708 56.287 -0.027 0.000 1.059 238 K CB 0.129 32.620 32.500 -0.016 0.000 0.901 238 K HN 0.114 nan 8.250 nan 0.000 0.475 239 P HA -0.008 nan 4.420 nan 0.000 0.265 239 P C 0.245 177.530 177.300 -0.025 0.000 1.193 239 P CA 0.585 63.665 63.100 -0.033 0.000 0.765 239 P CB 0.675 32.358 31.700 -0.028 0.000 0.823 240 G N 1.884 110.669 108.800 -0.025 0.000 2.155 240 G HA2 -0.316 3.644 3.960 0.000 0.000 0.257 240 G HA3 -0.316 3.644 3.960 0.000 0.000 0.257 240 G C 0.958 175.845 174.900 -0.022 0.000 0.983 240 G CA 0.179 45.266 45.100 -0.022 0.000 0.676 240 G HN 0.520 nan 8.290 nan 0.000 0.528 241 V N 0.395 120.296 119.914 -0.022 0.000 2.490 241 V HA -0.081 4.039 4.120 0.000 0.000 0.250 241 V C 2.570 178.651 176.094 -0.023 0.000 1.061 241 V CA 2.507 64.794 62.300 -0.021 0.000 1.064 241 V CB -0.258 31.555 31.823 -0.017 0.000 0.670 241 V HN 0.597 nan 8.190 nan 0.000 0.461 242 I N 0.059 120.617 120.570 -0.019 0.000 2.286 242 I HA -0.041 4.129 4.170 0.000 0.000 0.245 242 I C 2.580 178.674 176.117 -0.038 0.000 1.104 242 I CA 1.380 62.667 61.300 -0.022 0.000 1.397 242 I CB -1.071 36.925 38.000 -0.006 0.000 1.072 242 I HN 0.408 nan 8.210 nan 0.000 0.417 243 G N 0.633 109.412 108.800 -0.034 0.000 2.402 243 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 243 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 243 G C 1.282 176.156 174.900 -0.043 0.000 1.162 243 G CA 0.711 45.788 45.100 -0.040 0.000 0.777 243 G HN 0.277 nan 8.290 nan 0.000 0.539 244 D N 0.358 120.738 120.400 -0.034 0.000 2.123 244 D HA -0.108 4.532 4.640 0.000 0.000 0.196 244 D C 2.757 179.032 176.300 -0.042 0.000 0.992 244 D CA 0.878 54.859 54.000 -0.033 0.000 0.833 244 D CB -0.289 40.495 40.800 -0.028 0.000 0.954 244 D HN 0.195 nan 8.370 nan 0.000 0.455 245 V N 1.188 121.074 119.914 -0.048 0.000 2.295 245 V HA -0.266 3.854 4.120 0.000 0.000 0.246 245 V C 2.449 178.501 176.094 -0.070 0.000 1.049 245 V CA 1.520 63.787 62.300 -0.056 0.000 1.024 245 V CB -0.394 31.399 31.823 -0.051 0.000 0.648 245 V HN 0.135 nan 8.190 nan 0.000 0.447 246 M N -0.258 119.286 119.600 -0.092 0.000 2.279 246 M HA -0.130 4.350 4.480 0.000 0.000 0.264 246 M C 1.830 178.070 176.300 -0.101 0.000 1.062 246 M CA 1.655 56.870 55.300 -0.140 0.000 1.099 246 M CB -0.516 31.939 32.600 -0.242 0.000 1.394 246 M HN 0.252 nan 8.290 nan 0.000 0.426 247 E N -0.791 119.371 120.200 -0.064 0.000 2.482 247 E HA 0.081 4.431 4.350 0.000 0.000 0.196 247 E C 1.279 177.863 176.600 -0.026 0.000 1.047 247 E CA 0.771 57.151 56.400 -0.033 0.000 0.869 247 E CB -0.156 29.531 29.700 -0.022 0.000 0.836 247 E HN 0.714 nan 8.360 nan 0.000 0.520 248 G N 1.688 110.466 108.800 -0.036 0.000 2.179 248 G HA2 -0.298 3.662 3.960 0.000 0.000 0.260 248 G HA3 -0.298 3.662 3.960 0.000 0.000 0.260 248 G C 0.410 175.292 174.900 -0.030 0.000 0.977 248 G CA 0.268 45.349 45.100 -0.032 0.000 0.641 248 G HN 0.250 nan 8.290 nan 0.000 0.533 249 I N 1.770 122.322 120.570 -0.030 0.000 2.556 249 I HA 0.298 4.468 4.170 0.000 0.000 0.284 249 I C 1.269 177.364 176.117 -0.036 0.000 1.114 249 I CA 0.031 61.315 61.300 -0.026 0.000 1.418 249 I CB 1.389 39.376 38.000 -0.022 0.000 1.394 249 I HN 0.146 nan 8.210 nan 0.000 0.552 250 S N 4.406 120.085 115.700 -0.034 0.000 2.525 250 S HA 0.171 4.641 4.470 0.000 0.000 0.285 250 S C 0.537 175.109 174.600 -0.046 0.000 1.283 250 S CA -0.213 57.960 58.200 -0.046 0.000 1.072 250 S CB 0.554 63.730 63.200 -0.041 0.000 0.867 250 S HN 0.517 nan 8.310 nan 0.000 0.492 251 V N 3.848 123.728 119.914 -0.057 0.000 3.219 251 V HA 0.390 4.510 4.120 0.000 0.000 0.214 251 V C 1.089 177.148 176.094 -0.059 0.000 1.433 251 V CA 0.939 63.210 62.300 -0.049 0.000 1.301 251 V CB 0.276 32.074 31.823 -0.041 0.000 1.160 251 V HN 0.863 nan 8.190 nan 0.000 0.505 252 G N -0.623 108.132 108.800 -0.075 0.000 3.366 252 G HA2 0.397 4.357 3.960 0.000 0.000 0.179 252 G HA3 0.397 4.357 3.960 0.000 0.000 0.179 252 G C -0.696 174.120 174.900 -0.140 0.000 1.143 252 G CA 0.337 45.379 45.100 -0.096 0.000 0.810 252 G HN 0.097 nan 8.290 nan 0.000 0.697 253 T N 1.200 115.667 114.554 -0.144 0.000 2.771 253 T HA 0.502 4.852 4.350 0.000 0.000 0.281 253 T C -1.079 173.475 174.700 -0.244 0.000 0.982 253 T CA -0.113 61.840 62.100 -0.244 0.000 0.978 253 T CB 1.471 70.162 68.868 -0.296 0.000 0.930 253 T HN 0.360 nan 8.240 nan 0.000 0.447 254 L N 5.010 126.037 121.223 -0.327 0.000 2.265 254 L HA 0.576 4.916 4.340 0.000 0.000 0.289 254 L C -1.325 175.283 176.870 -0.438 0.000 1.033 254 L CA -0.643 54.011 54.840 -0.311 0.000 0.814 254 L CB -0.182 41.670 42.059 -0.344 0.000 1.203 254 L HN 0.502 nan 8.230 nan 0.000 0.423 255 F N 4.533 124.362 119.950 -0.202 0.000 2.411 255 F HA 0.360 4.887 4.527 0.000 0.000 0.355 255 F C 0.875 176.583 175.800 -0.153 0.000 1.117 255 F CA -0.287 57.634 58.000 -0.133 0.000 1.139 255 F CB 0.373 39.321 39.000 -0.087 0.000 1.120 255 F HN 0.417 nan 8.300 nan 0.000 0.493 256 H N 2.141 121.224 119.070 0.022 0.000 2.610 256 H HA 0.404 4.961 4.556 0.000 0.000 0.336 256 H C 0.056 175.434 175.328 0.083 0.000 1.087 256 H CA -0.601 55.474 56.048 0.046 0.000 1.405 256 H CB 1.354 31.165 29.762 0.081 0.000 1.460 256 H HN 0.745 nan 8.280 nan 0.000 0.538 257 A N 3.512 126.423 122.820 0.152 0.000 2.477 257 A HA 0.002 4.322 4.320 0.000 0.000 0.246 257 A C 0.623 178.284 177.584 0.127 0.000 1.078 257 A CA -0.326 51.776 52.037 0.108 0.000 0.770 257 A CB 0.124 19.167 19.000 0.071 0.000 1.011 257 A HN 0.833 nan 8.150 nan 0.000 0.494 258 Q N 1.750 121.610 119.800 0.099 0.000 2.263 258 Q HA 0.212 4.552 4.340 0.000 0.000 0.289 258 Q C 1.325 177.372 176.000 0.078 0.000 1.061 258 Q CA 0.313 56.170 55.803 0.090 0.000 0.927 258 Q CB 0.536 29.320 28.738 0.075 0.000 1.154 258 Q HN 0.898 nan 8.270 nan 0.000 0.378 259 A N 3.703 126.566 122.820 0.072 0.000 1.903 259 A HA -0.169 4.151 4.320 0.000 0.000 0.219 259 A C 1.246 178.859 177.584 0.047 0.000 1.191 259 A CA 2.185 54.256 52.037 0.056 0.000 0.638 259 A CB -0.348 18.676 19.000 0.040 0.000 0.823 259 A HN 0.729 nan 8.150 nan 0.000 0.451 260 T N -0.051 114.529 114.554 0.044 0.000 2.991 260 T HA 0.534 4.884 4.350 0.000 0.000 0.347 260 T C -2.669 172.057 174.700 0.044 0.000 1.122 260 T CA -1.991 60.133 62.100 0.038 0.000 1.062 260 T CB 1.564 70.450 68.868 0.029 0.000 1.043 260 T HN 0.196 nan 8.240 nan 0.000 0.491 261 P HA 0.307 nan 4.420 nan 0.000 0.289 261 P C -0.004 177.330 177.300 0.056 0.000 1.299 261 P CA -0.844 62.292 63.100 0.059 0.000 0.766 261 P CB 0.800 32.538 31.700 0.064 0.000 1.226 262 L N 0.476 121.743 121.223 0.072 0.000 2.455 262 L HA 0.054 4.394 4.340 0.000 0.000 0.272 262 L C 0.183 177.077 176.870 0.040 0.000 1.174 262 L CA -0.024 54.847 54.840 0.051 0.000 0.869 262 L CB -0.483 41.625 42.059 0.083 0.000 1.130 262 L HN 0.247 nan 8.230 nan 0.000 0.474 263 E N 3.600 123.808 120.200 0.014 0.000 3.025 263 E HA -0.213 4.137 4.350 0.000 0.000 0.248 263 E C 1.062 177.680 176.600 0.029 0.000 0.938 263 E CA 0.932 57.343 56.400 0.018 0.000 0.958 263 E CB 0.001 29.702 29.700 0.002 0.000 0.898 263 E HN 0.690 nan 8.360 nan 0.000 0.537 264 N N 3.800 122.533 118.700 0.055 0.000 2.073 264 N HA -0.391 4.349 4.740 0.000 0.000 0.199 264 N C 1.822 177.385 175.510 0.087 0.000 1.023 264 N CA 1.881 54.981 53.050 0.083 0.000 0.880 264 N CB 0.043 38.581 38.487 0.085 0.000 1.052 264 N HN 0.425 nan 8.380 nan 0.000 0.449 265 R N 1.219 121.762 120.500 0.071 0.000 2.198 265 R HA -0.209 4.131 4.340 0.000 0.000 0.258 265 R C 0.541 176.909 176.300 0.114 0.000 1.173 265 R CA 2.150 58.301 56.100 0.085 0.000 0.991 265 R CB -0.419 29.911 30.300 0.049 0.000 0.879 265 R HN 0.713 nan 8.270 nan 0.000 0.460 266 K N -1.321 119.080 120.400 0.002 0.000 2.564 266 K HA 0.203 4.523 4.320 0.000 0.000 0.205 266 K C 1.014 177.389 176.600 -0.377 0.000 1.053 266 K CA -0.402 55.773 56.287 -0.186 0.000 1.072 266 K CB 0.416 32.778 32.500 -0.229 0.000 0.822 266 K HN -0.032 nan 8.250 nan 0.000 0.497 267 R N 0.893 121.296 120.500 -0.162 0.000 2.189 267 R HA -0.016 4.324 4.340 0.000 0.000 0.218 267 R C 1.656 177.828 176.300 -0.213 0.000 1.074 267 R CA 1.430 57.487 56.100 -0.073 0.000 0.991 267 R CB -0.134 30.258 30.300 0.153 0.000 0.883 267 R HN 0.544 nan 8.270 nan 0.000 0.457 268 W N 0.741 121.656 121.300 -0.642 0.000 2.392 268 W HA -0.091 4.569 4.660 0.000 0.000 0.279 268 W C 1.063 177.334 176.519 -0.413 0.000 1.225 268 W CA 0.579 57.266 57.345 -1.096 0.000 1.233 268 W CB -0.643 27.883 29.460 -1.557 0.000 1.122 268 W HN -0.002 nan 8.180 nan 0.000 0.561 269 I N 0.377 120.171 120.570 -1.292 0.000 2.454 269 I HA -0.264 3.906 4.170 0.000 0.000 0.254 269 I C 2.464 178.312 176.117 -0.450 0.000 1.156 269 I CA 1.430 62.065 61.300 -1.109 0.000 1.433 269 I CB -0.791 36.528 38.000 -1.135 0.000 1.082 269 I HN -0.212 nan 8.210 nan 0.000 0.432 270 F N 0.893 120.665 119.950 -0.296 0.000 2.192 270 F HA -0.207 4.320 4.527 0.000 0.000 0.301 270 F C 2.428 178.203 175.800 -0.040 0.000 1.079 270 F CA 1.171 59.088 58.000 -0.139 0.000 1.303 270 F CB -0.369 38.573 39.000 -0.097 0.000 1.024 270 F HN 0.107 nan 8.300 nan 0.000 0.494 271 G N -0.886 108.026 108.800 0.186 0.000 2.838 271 G HA2 0.309 4.269 3.960 0.000 0.000 0.210 271 G HA3 0.309 4.269 3.960 0.000 0.000 0.210 271 G C 0.428 175.440 174.900 0.186 0.000 1.153 271 G CA 0.375 45.604 45.100 0.216 0.000 0.778 271 G HN 0.341 nan 8.290 nan 0.000 0.539 272 A N 1.075 123.980 122.820 0.141 0.000 2.340 272 A HA 0.645 4.965 4.320 0.000 0.000 0.268 272 A C -2.424 175.205 177.584 0.075 0.000 1.100 272 A CA -1.243 50.875 52.037 0.135 0.000 0.803 272 A CB 0.729 19.808 19.000 0.131 0.000 1.043 272 A HN 0.115 nan 8.150 nan 0.000 0.488 273 P HA 0.387 nan 4.420 nan 0.000 0.297 273 P C -2.782 174.479 177.300 -0.065 0.000 1.342 273 P CA -1.806 61.302 63.100 0.013 0.000 0.801 273 P CB 0.523 32.243 31.700 0.034 0.000 0.920 274 P HA -0.030 nan 4.420 nan 0.000 0.261 274 P C 0.693 177.899 177.300 -0.156 0.000 1.173 274 P CA 0.429 63.370 63.100 -0.265 0.000 0.760 274 P CB 0.297 31.768 31.700 -0.382 0.000 0.783 275 A N 2.733 125.445 122.820 -0.180 0.000 2.251 275 A HA 0.515 4.835 4.320 0.000 0.000 0.209 275 A C 0.939 178.509 177.584 -0.024 0.000 1.187 275 A CA 1.003 52.993 52.037 -0.079 0.000 0.823 275 A CB -0.540 18.432 19.000 -0.047 0.000 0.846 275 A HN 0.698 nan 8.150 nan 0.000 0.486 276 G N -0.679 108.045 108.800 -0.126 0.000 2.320 276 G HA2 0.471 4.431 3.960 0.000 0.000 0.297 276 G HA3 0.471 4.431 3.960 0.000 0.000 0.297 276 G C -1.546 173.280 174.900 -0.123 0.000 1.344 276 G CA -0.189 44.917 45.100 0.010 0.000 0.851 276 G HN 0.598 nan 8.290 nan 0.000 0.567 277 E N -1.325 118.897 120.200 0.037 0.000 2.392 277 E HA 0.721 5.071 4.350 0.000 0.000 0.279 277 E C -1.539 175.103 176.600 0.070 0.000 0.964 277 E CA -1.067 55.329 56.400 -0.007 0.000 0.777 277 E CB 2.524 32.218 29.700 -0.011 0.000 1.249 277 E HN 0.514 nan 8.360 nan 0.000 0.449 278 I N 1.249 121.839 120.570 0.033 0.000 2.545 278 I HA 0.352 4.522 4.170 0.000 0.000 0.292 278 I C -0.704 175.433 176.117 0.033 0.000 1.040 278 I CA -0.768 60.566 61.300 0.056 0.000 1.068 278 I CB 2.503 40.534 38.000 0.052 0.000 1.251 278 I HN 0.550 nan 8.210 nan 0.000 0.424 279 T N 4.772 119.346 114.554 0.034 0.000 2.895 279 T HA 0.649 4.999 4.350 0.000 0.000 0.283 279 T C -0.551 174.159 174.700 0.017 0.000 1.014 279 T CA -0.510 61.603 62.100 0.021 0.000 1.037 279 T CB 2.367 71.246 68.868 0.019 0.000 1.006 279 T HN 0.209 nan 8.240 nan 0.000 0.468 280 V N 1.842 121.763 119.914 0.011 0.000 2.925 280 V HA 0.315 4.435 4.120 0.000 0.000 0.311 280 V C -0.463 175.633 176.094 0.003 0.000 1.104 280 V CA -0.992 61.312 62.300 0.007 0.000 0.954 280 V CB 2.490 34.318 31.823 0.008 0.000 1.022 280 V HN 0.873 nan 8.190 nan 0.000 0.427 281 D N 1.489 121.889 120.400 -0.000 0.000 2.383 281 D HA -0.014 4.626 4.640 0.000 0.000 0.233 281 D C 1.015 177.314 176.300 -0.001 0.000 1.233 281 D CA 0.495 54.493 54.000 -0.003 0.000 0.881 281 D CB 0.638 41.436 40.800 -0.003 0.000 1.212 281 D HN 0.740 nan 8.370 nan 0.000 0.467 282 E N 0.157 120.355 120.200 -0.002 0.000 2.072 282 E HA -0.053 4.297 4.350 0.000 0.000 0.191 282 E C 2.042 178.641 176.600 -0.001 0.000 0.985 282 E CA 1.633 58.033 56.400 -0.001 0.000 0.801 282 E CB -0.496 29.203 29.700 -0.001 0.000 0.750 282 E HN 0.565 nan 8.360 nan 0.000 0.452 283 G N -0.188 108.611 108.800 -0.002 0.000 2.443 283 G HA2 -0.161 3.799 3.960 0.000 0.000 0.219 283 G HA3 -0.161 3.799 3.960 0.000 0.000 0.219 283 G C 1.568 176.466 174.900 -0.003 0.000 1.131 283 G CA 0.836 45.935 45.100 -0.002 0.000 0.775 283 G HN 0.406 nan 8.290 nan 0.000 0.547 284 A N 0.051 122.870 122.820 -0.002 0.000 1.975 284 A HA 0.157 4.477 4.320 0.000 0.000 0.215 284 A C 2.463 180.045 177.584 -0.003 0.000 1.170 284 A CA 1.947 53.983 52.037 -0.002 0.000 0.656 284 A CB -0.514 18.486 19.000 -0.000 0.000 0.821 284 A HN 0.228 nan 8.150 nan 0.000 0.449 285 T N 0.659 115.212 114.554 -0.002 0.000 2.684 285 T HA -0.099 4.251 4.350 0.000 0.000 0.267 285 T C 2.216 176.914 174.700 -0.003 0.000 1.036 285 T CA 1.705 63.804 62.100 -0.002 0.000 1.148 285 T CB -0.413 68.455 68.868 0.000 0.000 0.863 285 T HN 0.566 nan 8.240 nan 0.000 0.436 286 A N 1.273 124.091 122.820 -0.003 0.000 1.933 286 A HA 0.199 4.519 4.320 0.000 0.000 0.218 286 A C 2.610 180.190 177.584 -0.006 0.000 1.175 286 A CA 1.749 53.784 52.037 -0.004 0.000 0.628 286 A CB -0.975 18.023 19.000 -0.003 0.000 0.814 286 A HN 0.512 nan 8.150 nan 0.000 0.444 287 A N -0.384 122.431 122.820 -0.007 0.000 1.930 287 A HA 0.027 4.347 4.320 0.000 0.000 0.217 287 A C 2.112 179.689 177.584 -0.012 0.000 1.175 287 A CA 1.376 53.407 52.037 -0.010 0.000 0.627 287 A CB -0.436 18.557 19.000 -0.012 0.000 0.815 287 A HN 0.482 nan 8.150 nan 0.000 0.443 288 I N -0.691 119.872 120.570 -0.011 0.000 2.277 288 I HA -0.157 4.013 4.170 0.000 0.000 0.243 288 I C 2.330 178.439 176.117 -0.013 0.000 1.094 288 I CA 0.835 62.127 61.300 -0.014 0.000 1.393 288 I CB -0.164 37.828 38.000 -0.013 0.000 1.078 288 I HN 0.286 nan 8.210 nan 0.000 0.417 289 L N 0.069 121.286 121.223 -0.010 0.000 2.034 289 L HA -0.114 4.226 4.340 0.000 0.000 0.203 289 L C 2.470 179.337 176.870 -0.006 0.000 1.074 289 L CA 1.345 56.180 54.840 -0.009 0.000 0.748 289 L CB -0.614 41.442 42.059 -0.006 0.000 0.905 289 L HN 0.163 nan 8.230 nan 0.000 0.439 290 E N 0.418 120.615 120.200 -0.005 0.000 2.015 290 E HA -0.146 4.204 4.350 0.000 0.000 0.191 290 E C 1.866 178.464 176.600 -0.004 0.000 0.991 290 E CA 1.037 57.435 56.400 -0.003 0.000 0.802 290 E CB 0.012 29.711 29.700 -0.003 0.000 0.759 290 E HN 0.374 nan 8.360 nan 0.000 0.447 291 R N 0.181 120.677 120.500 -0.006 0.000 2.388 291 R HA 0.159 4.499 4.340 0.000 0.000 0.247 291 R C 0.514 176.810 176.300 -0.007 0.000 0.931 291 R CA 0.364 56.461 56.100 -0.006 0.000 1.082 291 R CB 0.532 30.828 30.300 -0.007 0.000 1.135 291 R HN 0.181 nan 8.270 nan 0.000 0.525 292 G N 2.012 110.807 108.800 -0.008 0.000 2.412 292 G HA2 -0.296 3.664 3.960 0.000 0.000 0.297 292 G HA3 -0.296 3.664 3.960 0.000 0.000 0.297 292 G C -0.191 174.702 174.900 -0.011 0.000 0.965 292 G CA 0.516 45.609 45.100 -0.010 0.000 1.134 292 G HN 0.315 nan 8.290 nan 0.000 0.511 293 S N -0.679 115.010 115.700 -0.018 0.000 2.713 293 S HA 0.735 5.205 4.470 0.000 0.000 0.283 293 S C 0.936 175.511 174.600 -0.041 0.000 1.161 293 S CA -0.367 57.816 58.200 -0.029 0.000 0.999 293 S CB 1.575 64.757 63.200 -0.029 0.000 1.039 293 S HN 0.517 nan 8.310 nan 0.000 0.548 294 S N 0.451 116.104 115.700 -0.078 0.000 2.617 294 S HA 0.340 4.810 4.470 0.000 0.000 0.259 294 S C -0.413 174.153 174.600 -0.056 0.000 1.301 294 S CA -0.487 57.651 58.200 -0.103 0.000 0.984 294 S CB 0.149 63.202 63.200 -0.246 0.000 0.954 294 S HN 0.481 nan 8.310 nan 0.000 0.572 295 L N 2.262 123.465 121.223 -0.034 0.000 2.295 295 L HA 0.491 4.831 4.340 0.000 0.000 0.281 295 L C -1.103 175.772 176.870 0.008 0.000 1.018 295 L CA -0.044 54.792 54.840 -0.006 0.000 0.841 295 L CB 0.058 42.123 42.059 0.010 0.000 1.218 295 L HN 0.500 nan 8.230 nan 0.000 0.424 296 L N 7.385 128.611 121.223 0.006 0.000 2.395 296 L HA 0.387 4.727 4.340 0.000 0.000 0.269 296 L C -1.031 175.853 176.870 0.024 0.000 1.133 296 L CA -1.478 53.374 54.840 0.020 0.000 0.812 296 L CB 0.699 42.769 42.059 0.018 0.000 1.125 296 L HN 0.503 nan 8.230 nan 0.000 0.452 297 P HA -0.170 nan 4.420 nan 0.000 0.220 297 P C 1.245 178.551 177.300 0.009 0.000 1.148 297 P CA 1.075 64.176 63.100 0.001 0.000 0.803 297 P CB 0.200 31.873 31.700 -0.044 0.000 0.782 298 K N -0.197 120.224 120.400 0.036 0.000 2.081 298 K HA -0.208 4.112 4.320 0.000 0.000 0.222 298 K C 2.003 178.606 176.600 0.005 0.000 1.055 298 K CA 2.217 58.533 56.287 0.048 0.000 0.954 298 K CB -0.991 31.563 32.500 0.089 0.000 0.732 298 K HN 0.243 nan 8.250 nan 0.000 0.458 299 G N -0.297 108.507 108.800 0.007 0.000 3.233 299 G HA2 0.179 4.139 3.960 0.000 0.000 0.234 299 G HA3 0.179 4.139 3.960 0.000 0.000 0.234 299 G C 0.303 175.200 174.900 -0.005 0.000 1.137 299 G CA -0.410 44.689 45.100 -0.002 0.000 0.763 299 G HN 0.102 nan 8.290 nan 0.000 0.549 300 I N 0.817 121.384 120.570 -0.005 0.000 2.529 300 I HA 0.171 4.341 4.170 0.000 0.000 0.284 300 I C 1.022 177.133 176.117 -0.010 0.000 1.082 300 I CA -0.455 60.846 61.300 0.002 0.000 1.406 300 I CB 1.635 39.644 38.000 0.015 0.000 1.405 300 I HN -0.106 nan 8.210 nan 0.000 0.548 301 K N 3.469 123.868 120.400 -0.002 0.000 2.287 301 K HA 0.190 4.510 4.320 0.000 0.000 0.199 301 K C 0.339 176.938 176.600 -0.000 0.000 1.061 301 K CA 0.567 56.849 56.287 -0.008 0.000 0.976 301 K CB 0.346 32.843 32.500 -0.005 0.000 0.898 301 K HN 0.778 nan 8.250 nan 0.000 0.492 302 S N -0.933 114.776 115.700 0.016 0.000 2.615 302 S HA 0.573 5.043 4.470 0.000 0.000 0.269 302 S C -1.020 173.610 174.600 0.050 0.000 1.161 302 S CA -0.934 57.281 58.200 0.025 0.000 0.817 302 S CB 2.220 65.432 63.200 0.021 0.000 1.131 302 S HN -0.196 nan 8.310 nan 0.000 0.467 303 V N 1.492 121.442 119.914 0.060 0.000 2.509 303 V HA 0.502 4.622 4.120 0.000 0.000 0.289 303 V C -0.516 175.640 176.094 0.104 0.000 1.026 303 V CA -0.384 61.981 62.300 0.108 0.000 0.872 303 V CB 1.408 33.290 31.823 0.099 0.000 1.017 303 V HN 1.030 nan 8.190 nan 0.000 0.436 304 T N 3.468 118.105 114.554 0.138 0.000 2.875 304 T HA 0.755 5.105 4.350 0.000 0.000 0.284 304 T C 0.429 175.243 174.700 0.190 0.000 0.995 304 T CA 0.611 62.782 62.100 0.118 0.000 1.060 304 T CB 1.430 70.350 68.868 0.085 0.000 0.967 304 T HN 1.585 nan 8.240 nan 0.000 0.476 305 G N 2.978 111.851 108.800 0.121 0.000 2.707 305 G HA2 -0.142 3.818 3.960 0.000 0.000 0.686 305 G HA3 -0.142 3.818 3.960 0.000 0.000 0.686 305 G C -1.186 173.757 174.900 0.072 0.000 1.315 305 G CA -1.106 44.079 45.100 0.143 0.000 0.832 305 G HN 0.688 nan 8.290 nan 0.000 0.573 306 N N 0.213 118.953 118.700 0.066 0.000 2.424 306 N HA 0.819 5.559 4.740 0.000 0.000 0.271 306 N C -0.303 175.250 175.510 0.071 0.000 0.985 306 N CA -0.009 53.010 53.050 -0.053 0.000 0.921 306 N CB 1.175 39.649 38.487 -0.021 0.000 1.149 306 N HN 0.760 nan 8.380 nan 0.000 0.492 307 F N -1.710 118.258 119.950 0.031 0.000 2.711 307 F HA 0.692 5.219 4.527 0.000 0.000 0.313 307 F C -0.370 175.451 175.800 0.035 0.000 1.141 307 F CA -1.086 56.931 58.000 0.027 0.000 0.941 307 F CB 0.745 39.758 39.000 0.021 0.000 1.349 307 F HN 0.072 nan 8.300 nan 0.000 0.464 308 S N -0.071 115.806 115.700 0.294 0.000 2.718 308 S HA 0.602 5.072 4.470 0.000 0.000 0.300 308 S C -0.638 174.080 174.600 0.197 0.000 1.117 308 S CA -1.175 57.122 58.200 0.162 0.000 1.002 308 S CB 1.377 64.625 63.200 0.080 0.000 1.092 308 S HN 0.886 nan 8.310 nan 0.000 0.542 309 R N -0.263 120.280 120.500 0.071 0.000 2.590 309 R HA 0.460 4.800 4.340 0.000 0.000 0.274 309 R C 0.907 177.183 176.300 -0.039 0.000 1.061 309 R CA 0.593 56.678 56.100 -0.025 0.000 1.081 309 R CB -0.458 29.676 30.300 -0.277 0.000 0.984 309 R HN 0.964 nan 8.270 nan 0.000 0.448 310 G N 1.217 110.000 108.800 -0.027 0.000 2.213 310 G HA2 -0.267 3.693 3.960 0.000 0.000 0.236 310 G HA3 -0.267 3.693 3.960 0.000 0.000 0.236 310 G C -0.166 174.765 174.900 0.051 0.000 0.991 310 G CA 0.219 45.315 45.100 -0.006 0.000 0.629 310 G HN 0.686 nan 8.290 nan 0.000 0.517 311 E N -0.066 120.168 120.200 0.057 0.000 2.318 311 E HA 0.496 4.846 4.350 0.000 0.000 0.265 311 E C 0.009 176.596 176.600 -0.021 0.000 1.069 311 E CA -0.607 55.822 56.400 0.047 0.000 0.893 311 E CB 2.049 31.783 29.700 0.057 0.000 1.076 311 E HN 0.085 nan 8.360 nan 0.000 0.414 312 V N 3.718 123.613 119.914 -0.032 0.000 2.461 312 V HA 0.251 4.371 4.120 0.000 0.000 0.275 312 V C 0.272 176.200 176.094 -0.277 0.000 1.047 312 V CA -0.077 62.143 62.300 -0.134 0.000 0.955 312 V CB 0.100 31.855 31.823 -0.112 0.000 0.988 312 V HN 0.439 nan 8.190 nan 0.000 0.471 313 I N 2.251 122.610 120.570 -0.352 0.000 2.957 313 I HA 0.704 4.874 4.170 0.000 0.000 0.310 313 I C -0.184 175.703 176.117 -0.384 0.000 1.063 313 I CA -1.185 59.841 61.300 -0.456 0.000 1.033 313 I CB 1.810 39.428 38.000 -0.638 0.000 1.230 313 I HN 0.449 nan 8.210 nan 0.000 0.447 314 R N 2.965 123.259 120.500 -0.344 0.000 2.349 314 R HA 0.655 4.995 4.340 0.000 0.000 0.299 314 R C -1.377 174.863 176.300 -0.099 0.000 1.027 314 R CA -0.552 55.404 56.100 -0.240 0.000 0.958 314 R CB 1.016 31.205 30.300 -0.185 0.000 1.047 314 R HN 0.728 nan 8.270 nan 0.000 0.468 315 I N 4.363 124.922 120.570 -0.019 0.000 2.355 315 I HA 0.268 4.438 4.170 0.000 0.000 0.288 315 I C -0.427 175.701 176.117 0.019 0.000 0.999 315 I CA -0.665 60.634 61.300 -0.002 0.000 1.163 315 I CB 1.633 39.633 38.000 -0.001 0.000 1.316 315 I HN 0.579 nan 8.210 nan 0.000 0.454 316 C N 4.954 124.263 119.300 0.015 0.000 2.397 316 C HA 0.481 4.941 4.460 0.000 0.000 0.343 316 C C 0.463 175.461 174.990 0.014 0.000 1.188 316 C CA -0.653 58.376 59.018 0.019 0.000 1.992 316 C CB 1.128 28.880 27.740 0.019 0.000 2.358 316 C HN 0.844 nan 8.230 nan 0.000 0.518 317 N N 0.853 119.561 118.700 0.013 0.000 2.418 317 N HA 0.262 5.002 4.740 0.000 0.000 0.283 317 N C 0.449 175.964 175.510 0.009 0.000 1.267 317 N CA -0.615 52.440 53.050 0.009 0.000 0.975 317 N CB 0.096 38.587 38.487 0.007 0.000 1.167 317 N HN 0.593 nan 8.380 nan 0.000 0.581 318 L N -0.987 120.240 121.223 0.007 0.000 2.201 318 L HA -0.081 4.259 4.340 0.000 0.000 0.212 318 L C 1.708 178.582 176.870 0.007 0.000 1.105 318 L CA 1.331 56.174 54.840 0.006 0.000 0.775 318 L CB -0.393 41.667 42.059 0.003 0.000 0.913 318 L HN 0.578 nan 8.230 nan 0.000 0.440 319 E N -0.277 119.928 120.200 0.008 0.000 2.076 319 E HA -0.016 4.334 4.350 0.000 0.000 0.190 319 E C 1.558 178.164 176.600 0.011 0.000 0.979 319 E CA 1.106 57.511 56.400 0.008 0.000 0.807 319 E CB -0.001 29.704 29.700 0.008 0.000 0.761 319 E HN 0.406 nan 8.360 nan 0.000 0.454 320 G N -0.049 108.759 108.800 0.013 0.000 2.273 320 G HA2 -0.203 3.757 3.960 0.000 0.000 0.162 320 G HA3 -0.203 3.757 3.960 0.000 0.000 0.162 320 G C 0.038 174.949 174.900 0.018 0.000 1.006 320 G CA -0.274 44.836 45.100 0.016 0.000 0.704 320 G HN 0.103 nan 8.290 nan 0.000 0.487 321 R N 1.272 121.782 120.500 0.016 0.000 2.340 321 R HA 0.338 4.678 4.340 0.000 0.000 0.300 321 R C -0.834 175.479 176.300 0.021 0.000 1.069 321 R CA -0.457 55.653 56.100 0.017 0.000 0.984 321 R CB 0.497 30.804 30.300 0.012 0.000 1.003 321 R HN 0.125 nan 8.270 nan 0.000 0.459 322 D N 5.176 125.594 120.400 0.029 0.000 2.382 322 D HA -0.025 4.615 4.640 0.000 0.000 0.259 322 D C 1.032 177.346 176.300 0.024 0.000 1.224 322 D CA 0.000 54.028 54.000 0.045 0.000 0.894 322 D CB 0.613 41.458 40.800 0.076 0.000 1.127 322 D HN 0.654 nan 8.370 nan 0.000 0.487 323 I N 1.198 121.783 120.570 0.025 0.000 4.187 323 I HA 0.527 4.697 4.170 0.000 0.000 0.326 323 I C 0.350 176.465 176.117 -0.004 0.000 1.302 323 I CA -0.398 60.905 61.300 0.005 0.000 1.196 323 I CB 0.472 38.474 38.000 0.004 0.000 1.095 323 I HN 0.296 nan 8.210 nan 0.000 0.411 324 A N 0.145 122.980 122.820 0.025 0.000 2.605 324 A HA 0.615 4.935 4.320 0.000 0.000 0.294 324 A C -1.638 176.029 177.584 0.139 0.000 1.062 324 A CA -0.398 51.648 52.037 0.015 0.000 0.682 324 A CB 0.735 19.727 19.000 -0.014 0.000 1.278 324 A HN 0.367 nan 8.150 nan 0.000 0.410 325 H N -0.209 118.778 119.070 -0.138 0.000 2.547 325 H HA 0.633 5.189 4.556 0.000 0.000 0.342 325 H C 0.239 175.436 175.328 -0.218 0.000 1.048 325 H CA -0.185 55.760 56.048 -0.172 0.000 1.204 325 H CB 2.131 31.777 29.762 -0.193 0.000 1.493 325 H HN 1.143 nan 8.280 nan 0.000 0.511 326 G N 1.298 110.028 108.800 -0.117 0.000 2.623 326 G HA2 0.320 4.280 3.960 0.000 0.000 0.290 326 G HA3 0.320 4.280 3.960 0.000 0.000 0.290 326 G C -1.390 173.431 174.900 -0.132 0.000 1.437 326 G CA -0.609 44.403 45.100 -0.147 0.000 0.798 326 G HN 0.428 nan 8.290 nan 0.000 0.488 327 V N 1.071 120.934 119.914 -0.085 0.000 2.455 327 V HA 0.450 4.570 4.120 0.000 0.000 0.273 327 V C 0.980 177.076 176.094 0.004 0.000 1.045 327 V CA -0.271 62.016 62.300 -0.021 0.000 0.976 327 V CB 1.187 33.043 31.823 0.055 0.000 0.993 327 V HN 0.751 nan 8.190 nan 0.000 0.475 328 S N 5.347 121.046 115.700 -0.001 0.000 2.505 328 S HA 0.227 4.697 4.470 0.000 0.000 0.276 328 S C 1.226 175.878 174.600 0.088 0.000 1.274 328 S CA -0.597 57.648 58.200 0.075 0.000 1.053 328 S CB 0.323 63.591 63.200 0.114 0.000 0.919 328 S HN 0.670 nan 8.310 nan 0.000 0.490 329 R N 2.982 123.554 120.500 0.120 0.000 2.240 329 R HA 0.109 4.449 4.340 0.000 0.000 0.203 329 R C -0.446 175.712 176.300 -0.237 0.000 1.011 329 R CA 0.738 56.810 56.100 -0.046 0.000 1.007 329 R CB -0.092 30.223 30.300 0.025 0.000 0.911 329 R HN 0.650 nan 8.270 nan 0.000 0.468 330 Y N 0.059 120.443 120.300 0.140 0.000 2.602 330 Y HA 0.171 4.721 4.550 0.000 0.000 0.342 330 Y C 0.421 176.438 175.900 0.196 0.000 1.029 330 Y CA -1.611 56.616 58.100 0.211 0.000 1.080 330 Y CB 0.919 39.523 38.460 0.239 0.000 1.284 330 Y HN 0.023 nan 8.280 nan 0.000 0.485 331 N N -1.398 117.497 118.700 0.325 0.000 2.381 331 N HA 0.191 4.931 4.740 0.000 0.000 0.254 331 N C 0.643 176.103 175.510 -0.082 0.000 1.264 331 N CA 0.102 53.221 53.050 0.115 0.000 0.942 331 N CB 0.855 39.388 38.487 0.077 0.000 1.190 331 N HN 0.586 nan 8.380 nan 0.000 0.495 332 S N -0.873 114.474 115.700 -0.589 0.000 2.383 332 S HA -0.176 4.294 4.470 0.000 0.000 0.227 332 S C 1.023 175.456 174.600 -0.278 0.000 1.026 332 S CA 0.937 58.669 58.200 -0.780 0.000 0.981 332 S CB -0.434 61.983 63.200 -1.305 0.000 0.818 332 S HN 0.590 nan 8.310 nan 0.000 0.472 333 D N 2.399 122.698 120.400 -0.169 0.000 2.144 333 D HA 0.018 4.658 4.640 0.000 0.000 0.199 333 D C 2.224 178.515 176.300 -0.015 0.000 0.984 333 D CA 1.440 55.403 54.000 -0.062 0.000 0.834 333 D CB -0.456 40.333 40.800 -0.019 0.000 0.955 333 D HN 0.565 nan 8.370 nan 0.000 0.465 334 A N 0.673 123.517 122.820 0.041 0.000 1.929 334 A HA -0.048 4.272 4.320 0.000 0.000 0.216 334 A C 2.397 179.967 177.584 -0.023 0.000 1.176 334 A CA 0.546 52.618 52.037 0.059 0.000 0.628 334 A CB -0.627 18.532 19.000 0.265 0.000 0.816 334 A HN 0.161 nan 8.150 nan 0.000 0.444 335 L N -1.000 120.227 121.223 0.007 0.000 2.083 335 L HA -0.160 4.180 4.340 0.000 0.000 0.209 335 L C 2.799 179.658 176.870 -0.019 0.000 1.083 335 L CA 1.170 56.003 54.840 -0.011 0.000 0.752 335 L CB -0.404 41.709 42.059 0.090 0.000 0.899 335 L HN 0.366 nan 8.230 nan 0.000 0.433 336 R N -0.341 120.146 120.500 -0.020 0.000 2.152 336 R HA -0.143 4.197 4.340 0.000 0.000 0.232 336 R C 2.313 178.609 176.300 -0.006 0.000 1.117 336 R CA 1.156 57.249 56.100 -0.012 0.000 0.981 336 R CB -0.117 30.170 30.300 -0.021 0.000 0.870 336 R HN 0.391 nan 8.270 nan 0.000 0.451 337 R N 0.207 120.691 120.500 -0.027 0.000 2.140 337 R HA 0.054 4.394 4.340 0.000 0.000 0.213 337 R C 2.168 178.456 176.300 -0.020 0.000 1.059 337 R CA 0.912 56.992 56.100 -0.034 0.000 1.000 337 R CB 0.041 30.297 30.300 -0.074 0.000 0.910 337 R HN 0.320 nan 8.270 nan 0.000 0.455 338 I N -2.280 118.260 120.570 -0.050 0.000 3.860 338 I HA 0.315 4.485 4.170 0.000 0.000 0.319 338 I C 0.621 176.793 176.117 0.091 0.000 1.279 338 I CA -0.418 60.872 61.300 -0.018 0.000 1.220 338 I CB 0.106 37.983 38.000 -0.204 0.000 1.027 338 I HN -0.202 nan 8.210 nan 0.000 0.428 339 A N 2.087 124.932 122.820 0.041 0.000 2.567 339 A HA 0.383 4.703 4.320 0.000 0.000 0.240 339 A C 1.502 179.052 177.584 -0.057 0.000 1.053 339 A CA 0.727 52.766 52.037 0.002 0.000 0.755 339 A CB -0.806 18.193 19.000 -0.002 0.000 0.978 339 A HN 1.158 nan 8.150 nan 0.000 0.507 340 G N 1.857 110.590 108.800 -0.111 0.000 2.143 340 G HA2 -0.172 3.788 3.960 0.000 0.000 0.248 340 G HA3 -0.172 3.788 3.960 0.000 0.000 0.248 340 G C 0.044 174.668 174.900 -0.460 0.000 0.991 340 G CA 0.505 45.455 45.100 -0.251 0.000 0.689 340 G HN 1.130 nan 8.290 nan 0.000 0.522 341 H N -0.718 118.292 119.070 -0.100 0.000 2.797 341 H HA 0.472 5.028 4.556 0.000 0.000 0.372 341 H C 0.171 175.467 175.328 -0.054 0.000 1.168 341 H CA -0.797 55.157 56.048 -0.156 0.000 1.163 341 H CB 1.316 30.998 29.762 -0.133 0.000 1.778 341 H HN 0.282 nan 8.280 nan 0.000 0.551 342 H N 0.063 119.191 119.070 0.097 0.000 2.671 342 H HA 0.056 4.612 4.556 0.000 0.000 0.372 342 H C 1.023 176.368 175.328 0.028 0.000 1.227 342 H CA -0.145 55.927 56.048 0.041 0.000 1.426 342 H CB 0.832 30.612 29.762 0.030 0.000 1.480 342 H HN 0.538 nan 8.280 nan 0.000 0.611 343 S N 0.526 116.316 115.700 0.150 0.000 2.383 343 S HA -0.129 4.341 4.470 0.000 0.000 0.227 343 S C 1.817 176.454 174.600 0.061 0.000 1.026 343 S CA 0.989 59.237 58.200 0.080 0.000 0.981 343 S CB 0.025 63.264 63.200 0.064 0.000 0.818 343 S HN 0.522 nan 8.310 nan 0.000 0.472 344 Q N 0.984 120.826 119.800 0.069 0.000 2.364 344 Q HA -0.060 4.280 4.340 0.000 0.000 0.209 344 Q C 1.694 177.705 176.000 0.020 0.000 0.977 344 Q CA 0.914 56.743 55.803 0.043 0.000 0.885 344 Q CB -0.116 28.649 28.738 0.045 0.000 0.941 344 Q HN 0.603 nan 8.270 nan 0.000 0.464 345 E N -0.016 120.194 120.200 0.016 0.000 2.299 345 E HA -0.064 4.286 4.350 0.000 0.000 0.193 345 E C 1.629 178.169 176.600 -0.101 0.000 0.998 345 E CA 0.315 56.683 56.400 -0.053 0.000 0.851 345 E CB 0.018 29.668 29.700 -0.084 0.000 0.795 345 E HN 0.401 nan 8.360 nan 0.000 0.492 346 I N 1.615 122.140 120.570 -0.075 0.000 2.151 346 I HA -0.320 3.850 4.170 0.000 0.000 0.243 346 I C 2.241 178.285 176.117 -0.121 0.000 1.080 346 I CA 1.584 62.815 61.300 -0.115 0.000 1.339 346 I CB -0.252 37.714 38.000 -0.057 0.000 1.039 346 I HN 0.080 nan 8.210 nan 0.000 0.409 347 D N 0.589 120.947 120.400 -0.070 0.000 2.117 347 D HA -0.137 4.503 4.640 0.000 0.000 0.198 347 D C 2.158 178.406 176.300 -0.087 0.000 0.982 347 D CA 1.355 55.314 54.000 -0.069 0.000 0.828 347 D CB 0.070 40.853 40.800 -0.029 0.000 0.967 347 D HN 0.315 nan 8.370 nan 0.000 0.464 348 A N -0.165 122.604 122.820 -0.084 0.000 1.933 348 A HA -0.089 4.231 4.320 0.000 0.000 0.218 348 A C 2.264 179.777 177.584 -0.119 0.000 1.175 348 A CA 0.967 52.952 52.037 -0.087 0.000 0.628 348 A CB -0.602 18.350 19.000 -0.079 0.000 0.814 348 A HN 0.347 nan 8.150 nan 0.000 0.444 349 I N -0.899 119.573 120.570 -0.163 0.000 2.235 349 I HA -0.152 4.018 4.170 0.000 0.000 0.241 349 I C 2.236 178.241 176.117 -0.188 0.000 1.085 349 I CA 1.017 62.201 61.300 -0.194 0.000 1.378 349 I CB -0.178 37.664 38.000 -0.264 0.000 1.076 349 I HN 0.234 nan 8.210 nan 0.000 0.415 350 L N -0.549 120.525 121.223 -0.249 0.000 2.249 350 L HA 0.200 4.540 4.340 0.000 0.000 0.207 350 L C 1.889 178.603 176.870 -0.259 0.000 1.090 350 L CA 0.898 55.521 54.840 -0.361 0.000 0.802 350 L CB -0.361 41.265 42.059 -0.722 0.000 0.947 350 L HN 0.524 nan 8.230 nan 0.000 0.453 351 G N -0.402 108.297 108.800 -0.168 0.000 2.659 351 G HA2 -0.329 3.631 3.960 0.000 0.000 0.212 351 G HA3 -0.329 3.631 3.960 0.000 0.000 0.212 351 G C 0.229 175.125 174.900 -0.007 0.000 1.226 351 G CA 0.209 45.281 45.100 -0.045 0.000 0.739 351 G HN 0.349 nan 8.290 nan 0.000 0.528 352 Y N 0.912 121.178 120.300 -0.056 0.000 2.480 352 Y HA 0.877 5.427 4.550 0.000 0.000 0.323 352 Y C 0.122 175.960 175.900 -0.103 0.000 1.267 352 Y CA -0.801 57.223 58.100 -0.127 0.000 1.336 352 Y CB 1.292 39.622 38.460 -0.218 0.000 1.361 352 Y HN 0.307 nan 8.280 nan 0.000 0.518 353 E N 0.959 121.144 120.200 -0.024 0.000 2.347 353 E HA 0.189 4.539 4.350 0.000 0.000 0.285 353 E C -2.252 174.269 176.600 -0.132 0.000 0.925 353 E CA -0.622 55.788 56.400 0.017 0.000 0.779 353 E CB 1.323 31.044 29.700 0.037 0.000 1.233 353 E HN 0.949 nan 8.360 nan 0.000 0.414 354 Y N 2.432 122.786 120.300 0.090 0.000 2.713 354 Y HA 0.413 4.963 4.550 0.000 0.000 0.269 354 Y C 0.788 176.689 175.900 0.002 0.000 1.106 354 Y CA 0.257 58.299 58.100 -0.097 0.000 1.174 354 Y CB 1.347 39.542 38.460 -0.442 0.000 1.186 354 Y HN 0.823 nan 8.280 nan 0.000 0.555 355 G N 1.451 110.393 108.800 0.236 0.000 2.655 355 G HA2 -0.184 3.776 3.960 0.000 0.000 0.680 355 G HA3 -0.184 3.776 3.960 0.000 0.000 0.680 355 G C -2.254 172.803 174.900 0.263 0.000 1.302 355 G CA -0.631 44.597 45.100 0.213 0.000 0.872 355 G HN 0.054 nan 8.290 nan 0.000 0.540 356 P HA 0.255 nan 4.420 nan 0.000 0.245 356 P C 0.358 177.739 177.300 0.135 0.000 1.206 356 P CA 0.588 63.770 63.100 0.136 0.000 0.781 356 P CB 0.501 32.248 31.700 0.078 0.000 0.994 357 V N 0.368 120.390 119.914 0.180 0.000 2.540 357 V HA 0.463 4.583 4.120 0.000 0.000 0.302 357 V C 1.361 177.596 176.094 0.234 0.000 1.035 357 V CA -0.236 62.139 62.300 0.126 0.000 0.873 357 V CB 1.565 33.392 31.823 0.006 0.000 0.992 357 V HN -0.063 nan 8.190 nan 0.000 0.428 358 A N 4.864 127.793 122.820 0.181 0.000 1.872 358 A HA 0.152 4.472 4.320 0.000 0.000 0.214 358 A C 0.698 178.399 177.584 0.195 0.000 1.187 358 A CA 1.152 53.330 52.037 0.236 0.000 0.614 358 A CB 0.108 19.188 19.000 0.135 0.000 0.826 358 A HN 0.680 nan 8.150 nan 0.000 0.442 359 V N 0.646 120.627 119.914 0.111 0.000 2.482 359 V HA 0.273 4.393 4.120 0.000 0.000 0.295 359 V C -0.714 175.423 176.094 0.073 0.000 1.026 359 V CA -0.822 61.528 62.300 0.083 0.000 0.856 359 V CB 1.344 33.188 31.823 0.036 0.000 1.001 359 V HN 0.528 nan 8.190 nan 0.000 0.424 360 H N 5.050 124.136 119.070 0.026 0.000 2.652 360 H HA 0.219 4.775 4.556 0.000 0.000 0.349 360 H C 1.450 176.772 175.328 -0.010 0.000 1.099 360 H CA 0.031 56.089 56.048 0.016 0.000 1.417 360 H CB 1.394 31.168 29.762 0.019 0.000 1.457 360 H HN 0.756 nan 8.280 nan 0.000 0.568 361 R N 2.408 123.024 120.500 0.194 0.000 2.193 361 R HA -0.097 4.243 4.340 0.000 0.000 0.229 361 R C 0.139 176.501 176.300 0.104 0.000 1.110 361 R CA 1.475 57.642 56.100 0.112 0.000 0.988 361 R CB 0.104 30.441 30.300 0.061 0.000 0.871 361 R HN 0.429 nan 8.270 nan 0.000 0.458 362 D N 1.322 121.829 120.400 0.178 0.000 2.363 362 D HA -0.047 4.593 4.640 0.000 0.000 0.220 362 D C -0.285 175.997 176.300 -0.030 0.000 0.994 362 D CA 0.931 54.939 54.000 0.013 0.000 0.890 362 D CB 0.125 40.869 40.800 -0.093 0.000 0.906 362 D HN 0.451 nan 8.370 nan 0.000 0.530 363 D N -0.019 120.376 120.400 -0.008 0.000 2.891 363 D HA 0.217 4.857 4.640 0.000 0.000 0.332 363 D C -0.138 176.092 176.300 -0.116 0.000 1.369 363 D CA -0.103 53.862 54.000 -0.058 0.000 0.827 363 D CB 0.839 41.644 40.800 0.008 0.000 1.141 363 D HN -0.024 nan 8.370 nan 0.000 0.464 364 M N 1.061 120.584 119.600 -0.129 0.000 2.457 364 M HA 0.522 5.002 4.480 0.000 0.000 0.300 364 M C -1.830 174.341 176.300 -0.216 0.000 1.141 364 M CA -0.665 54.547 55.300 -0.146 0.000 0.901 364 M CB 2.331 34.889 32.600 -0.071 0.000 1.687 364 M HN -0.132 nan 8.290 nan 0.000 0.449 365 I N 1.761 122.173 120.570 -0.263 0.000 2.498 365 I HA 0.327 4.497 4.170 0.000 0.000 0.290 365 I C -0.159 175.832 176.117 -0.210 0.000 1.032 365 I CA -0.601 60.504 61.300 -0.324 0.000 1.073 365 I CB 2.430 40.052 38.000 -0.629 0.000 1.251 365 I HN 0.558 nan 8.210 nan 0.000 0.426 366 T N 5.305 119.772 114.554 -0.144 0.000 2.899 366 T HA 0.626 4.976 4.350 0.000 0.000 0.284 366 T C -0.122 174.536 174.700 -0.071 0.000 1.004 366 T CA 0.038 62.087 62.100 -0.084 0.000 1.043 366 T CB 0.546 69.384 68.868 -0.050 0.000 1.013 366 T HN 0.697 nan 8.240 nan 0.000 0.518 367 R N 0.000 120.467 120.500 -0.055 0.000 2.786 367 R HA 0.000 4.340 4.340 0.000 0.000 0.208 367 R CA 0.000 56.070 56.100 -0.050 0.000 0.921 367 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 367 R HN 0.000 nan 8.270 nan 0.000 0.535