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 3gdg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPGQQATKHE SLLDQLSLKG KVVVVTGASG PKGMGIEAAR GCAEMGAAVA DATA SEQUENCE ITYASRAQGA EENVKELEKT YGIKAKAYKC QVDSYESCEK LVKDVVADFG DATA SEQUENCE QIDAFIANAG ATADSGILDG SVEAWNHVVQ VDLNGTFHCA KAVGHHFKER DATA SEQUENCE GTGSLVITAS MSGHIANFPQ EQTSYNVAKA GCIHMARSLA NEWRDFARVN DATA SEQUENCE SISPGYIDTG LSDFVPKETQ QLWHSMIPMG RDGLAKELKG AYVYFASDAS DATA SEQUENCE TYTTGADLLI DGGYTTR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.317 55.300 0.029 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 P HA 0.243 nan 4.420 nan 0.000 0.210 2 P C 0.799 178.119 177.300 0.034 0.000 1.191 2 P CA 1.930 65.047 63.100 0.029 0.000 0.917 2 P CB 0.408 32.123 31.700 0.025 0.000 0.778 3 G N -0.483 108.338 108.800 0.035 0.000 2.222 3 G HA2 -0.105 3.838 3.960 -0.027 0.000 0.218 3 G HA3 -0.105 3.838 3.960 -0.027 0.000 0.218 3 G C -0.975 173.947 174.900 0.036 0.000 1.450 3 G CA -0.177 44.946 45.100 0.039 0.000 1.361 3 G HN 0.563 nan 8.290 nan 0.000 0.474 4 Q N 0.903 120.721 119.800 0.030 0.000 2.316 4 Q HA 0.702 5.025 4.340 -0.027 0.000 0.264 4 Q C -0.889 175.135 176.000 0.039 0.000 0.987 4 Q CA -0.656 55.163 55.803 0.026 0.000 0.852 4 Q CB 2.117 30.861 28.738 0.010 0.000 1.287 4 Q HN 0.419 nan 8.270 nan 0.000 0.448 5 Q N 0.714 120.528 119.800 0.023 0.000 2.205 5 Q HA 0.593 4.917 4.340 -0.027 0.000 0.249 5 Q C -0.633 175.376 176.000 0.014 0.000 0.948 5 Q CA -0.313 55.500 55.803 0.017 0.000 0.895 5 Q CB 1.464 30.200 28.738 -0.003 0.000 1.249 5 Q HN 0.753 nan 8.270 nan 0.000 0.458 6 A N 0.654 123.477 122.820 0.004 0.000 2.386 6 A HA 0.373 4.676 4.320 -0.027 0.000 0.246 6 A C -0.205 177.359 177.584 -0.034 0.000 1.089 6 A CA -0.303 51.731 52.037 -0.006 0.000 0.790 6 A CB -0.104 18.875 19.000 -0.034 0.000 1.042 6 A HN 0.709 nan 8.150 nan 0.000 0.497 7 T N 1.119 115.653 114.554 -0.033 0.000 2.937 7 T HA 0.090 4.424 4.350 -0.027 0.000 0.316 7 T C 1.005 175.630 174.700 -0.125 0.000 1.079 7 T CA 0.415 62.474 62.100 -0.069 0.000 1.131 7 T CB 0.353 69.210 68.868 -0.017 0.000 1.000 7 T HN 0.597 nan 8.240 nan 0.000 0.549 8 K N 0.734 120.969 120.400 -0.276 0.000 2.444 8 K HA 0.039 4.343 4.320 -0.027 0.000 0.193 8 K C 0.199 176.604 176.600 -0.324 0.000 1.024 8 K CA 0.321 56.419 56.287 -0.316 0.000 1.077 8 K CB 0.163 32.430 32.500 -0.389 0.000 0.833 8 K HN 0.567 nan 8.250 nan 0.000 0.517 9 H N 0.611 119.676 119.070 -0.008 0.000 2.459 9 H HA 0.167 4.719 4.556 -0.006 0.000 0.332 9 H C 0.631 175.955 175.328 -0.007 0.000 1.094 9 H CA -0.404 55.640 56.048 -0.006 0.000 1.224 9 H CB 1.806 31.564 29.762 -0.006 0.000 1.449 9 H HN -0.043 nan 8.280 nan 0.000 0.484 10 E N 1.618 121.889 120.200 0.117 0.000 2.170 10 E HA -0.053 4.280 4.350 -0.027 0.000 0.191 10 E C 0.623 177.256 176.600 0.055 0.000 0.981 10 E CA 0.251 56.688 56.400 0.061 0.000 0.830 10 E CB 0.408 30.132 29.700 0.039 0.000 0.775 10 E HN 0.418 nan 8.360 nan 0.000 0.470 11 S N 1.282 117.018 115.700 0.060 0.000 2.531 11 S HA 0.044 4.498 4.470 -0.027 0.000 0.279 11 S C 1.134 175.747 174.600 0.022 0.000 1.305 11 S CA -0.421 57.793 58.200 0.024 0.000 1.058 11 S CB 0.517 63.714 63.200 -0.006 0.000 0.899 11 S HN 0.175 nan 8.310 nan 0.000 0.493 12 L N 5.351 126.583 121.223 0.014 0.000 2.179 12 L HA 0.078 4.402 4.340 -0.027 0.000 0.208 12 L C 1.757 178.625 176.870 -0.003 0.000 1.096 12 L CA 1.455 56.304 54.840 0.015 0.000 0.779 12 L CB -0.889 41.182 42.059 0.020 0.000 0.922 12 L HN 0.808 nan 8.230 nan 0.000 0.443 13 L N -0.391 120.822 121.223 -0.017 0.000 2.093 13 L HA -0.203 4.120 4.340 -0.027 0.000 0.208 13 L C 2.066 178.895 176.870 -0.068 0.000 1.085 13 L CA 1.031 55.853 54.840 -0.030 0.000 0.755 13 L CB -0.453 41.590 42.059 -0.027 0.000 0.904 13 L HN 0.221 nan 8.230 nan 0.000 0.435 14 D N -0.611 119.719 120.400 -0.116 0.000 2.224 14 D HA -0.144 4.480 4.640 -0.027 0.000 0.205 14 D C 2.224 178.402 176.300 -0.203 0.000 0.965 14 D CA 0.758 54.594 54.000 -0.273 0.000 0.852 14 D CB 0.053 40.535 40.800 -0.529 0.000 0.947 14 D HN 0.381 nan 8.370 nan 0.000 0.494 15 Q N -0.071 119.701 119.800 -0.046 0.000 2.046 15 Q HA -0.007 4.317 4.340 -0.027 0.000 0.200 15 Q C 2.356 178.356 176.000 -0.001 0.000 0.975 15 Q CA 0.711 56.536 55.803 0.037 0.000 0.836 15 Q CB 0.083 28.843 28.738 0.037 0.000 0.896 15 Q HN 0.283 nan 8.270 nan 0.000 0.428 16 L N 0.810 122.023 121.223 -0.018 0.000 2.109 16 L HA -0.037 4.287 4.340 -0.027 0.000 0.207 16 L C 1.183 178.041 176.870 -0.020 0.000 1.086 16 L CA 0.012 54.842 54.840 -0.017 0.000 0.760 16 L CB -0.428 41.628 42.059 -0.005 0.000 0.910 16 L HN 0.100 nan 8.230 nan 0.000 0.437 17 S N 0.838 116.518 115.700 -0.033 0.000 2.626 17 S HA -0.000 4.453 4.470 -0.027 0.000 0.303 17 S C 0.346 174.935 174.600 -0.019 0.000 1.256 17 S CA -0.083 58.097 58.200 -0.033 0.000 1.069 17 S CB 0.275 63.439 63.200 -0.060 0.000 0.807 17 S HN 0.257 nan 8.310 nan 0.000 0.500 18 L N 1.932 123.148 121.223 -0.011 0.000 2.872 18 L HA 0.248 4.571 4.340 -0.027 0.000 0.245 18 L C 0.619 177.495 176.870 0.010 0.000 1.211 18 L CA -0.281 54.560 54.840 0.001 0.000 1.013 18 L CB -0.110 41.944 42.059 -0.007 0.000 1.326 18 L HN 0.626 nan 8.230 nan 0.000 0.525 19 K N 0.828 121.233 120.400 0.008 0.000 2.451 19 K HA 0.253 4.557 4.320 -0.027 0.000 0.280 19 K C 1.157 177.777 176.600 0.034 0.000 1.020 19 K CA 0.732 57.031 56.287 0.020 0.000 1.008 19 K CB 0.450 32.956 32.500 0.010 0.000 0.917 19 K HN 0.283 nan 8.250 nan 0.000 0.478 20 G N 2.297 111.124 108.800 0.046 0.000 2.137 20 G HA2 -0.282 3.662 3.960 -0.027 0.000 0.237 20 G HA3 -0.282 3.662 3.960 -0.027 0.000 0.237 20 G C -0.277 174.660 174.900 0.062 0.000 1.002 20 G CA 0.142 45.276 45.100 0.056 0.000 0.702 20 G HN 0.538 nan 8.290 nan 0.000 0.515 21 K N -1.176 119.259 120.400 0.057 0.000 2.480 21 K HA 0.717 5.020 4.320 -0.027 0.000 0.258 21 K C -0.684 175.945 176.600 0.048 0.000 0.990 21 K CA -0.921 55.400 56.287 0.057 0.000 0.857 21 K CB 2.928 35.454 32.500 0.042 0.000 1.384 21 K HN 0.071 nan 8.250 nan 0.000 0.446 22 V N 1.863 121.805 119.914 0.047 0.000 2.555 22 V HA 0.498 4.601 4.120 -0.027 0.000 0.302 22 V C -0.759 175.316 176.094 -0.030 0.000 1.038 22 V CA -0.856 61.430 62.300 -0.024 0.000 0.887 22 V CB 1.611 33.423 31.823 -0.018 0.000 0.991 22 V HN 0.579 nan 8.190 nan 0.000 0.434 23 V N 2.949 122.792 119.914 -0.118 0.000 2.638 23 V HA 0.875 4.979 4.120 -0.027 0.000 0.306 23 V C -0.602 175.370 176.094 -0.204 0.000 1.052 23 V CA -0.802 61.442 62.300 -0.094 0.000 0.885 23 V CB 1.707 33.486 31.823 -0.073 0.000 0.999 23 V HN 0.865 nan 8.190 nan 0.000 0.424 24 V N 5.214 124.984 119.914 -0.240 0.000 2.513 24 V HA 0.891 4.995 4.120 -0.027 0.000 0.299 24 V C -0.668 175.105 176.094 -0.534 0.000 1.035 24 V CA -0.289 61.787 62.300 -0.373 0.000 0.889 24 V CB 1.858 33.455 31.823 -0.376 0.000 0.988 24 V HN 0.938 nan 8.190 nan 0.000 0.440 25 V N 5.713 125.391 119.914 -0.393 0.000 2.487 25 V HA 0.561 4.665 4.120 -0.027 0.000 0.298 25 V C 0.465 176.390 176.094 -0.281 0.000 1.028 25 V CA 0.012 62.093 62.300 -0.365 0.000 0.860 25 V CB 1.877 33.545 31.823 -0.259 0.000 0.991 25 V HN 1.123 nan 8.190 nan 0.000 0.427 26 T N 0.411 114.798 114.554 -0.277 0.000 2.922 26 T HA 0.573 4.906 4.350 -0.027 0.000 0.285 26 T C 1.066 175.725 174.700 -0.069 0.000 1.005 26 T CA 0.241 62.261 62.100 -0.135 0.000 1.061 26 T CB 1.424 70.250 68.868 -0.070 0.000 1.007 26 T HN 1.929 nan 8.240 nan 0.000 0.502 27 G N 0.622 109.414 108.800 -0.014 0.000 2.283 27 G HA2 -0.018 3.926 3.960 -0.027 0.000 0.280 27 G HA3 -0.018 3.926 3.960 -0.027 0.000 0.280 27 G C 0.424 175.327 174.900 0.006 0.000 1.029 27 G CA -0.007 45.101 45.100 0.013 0.000 0.840 27 G HN 1.591 nan 8.290 nan 0.000 0.505 28 A N 0.220 123.043 122.820 0.004 0.000 3.159 28 A HA 0.688 4.991 4.320 -0.027 0.000 0.301 28 A C 1.533 179.135 177.584 0.029 0.000 1.271 28 A CA 1.005 53.039 52.037 -0.003 0.000 0.998 28 A CB -0.105 18.871 19.000 -0.041 0.000 1.101 28 A HN 1.479 nan 8.150 nan 0.000 0.610 29 S N -1.305 114.425 115.700 0.049 0.000 2.597 29 S HA 0.416 4.870 4.470 -0.027 0.000 0.224 29 S C 0.804 175.416 174.600 0.020 0.000 0.955 29 S CA 0.173 58.401 58.200 0.047 0.000 0.933 29 S CB 0.208 63.460 63.200 0.086 0.000 0.788 29 S HN 0.690 nan 8.310 nan 0.000 0.488 30 G N 1.495 110.306 108.800 0.019 0.000 2.489 30 G HA2 0.593 4.537 3.960 -0.027 0.000 0.327 30 G HA3 0.593 4.537 3.960 -0.027 0.000 0.327 30 G C -2.319 172.592 174.900 0.018 0.000 1.189 30 G CA -1.958 43.151 45.100 0.015 0.000 0.962 30 G HN 0.039 nan 8.290 nan 0.000 0.486 31 P HA 0.033 nan 4.420 nan 0.000 0.213 31 P C 0.501 177.822 177.300 0.034 0.000 1.170 31 P CA 1.364 64.479 63.100 0.026 0.000 0.893 31 P CB 0.174 31.888 31.700 0.025 0.000 0.784 32 K N -0.823 119.598 120.400 0.036 0.000 2.954 32 K HA 0.629 4.932 4.320 -0.027 0.000 0.171 32 K C -0.091 176.538 176.600 0.047 0.000 1.079 32 K CA -0.593 55.721 56.287 0.045 0.000 0.908 32 K CB 0.862 33.391 32.500 0.048 0.000 1.142 32 K HN -0.069 nan 8.250 nan 0.000 0.613 33 G N 0.736 109.561 108.800 0.043 0.000 2.568 33 G HA2 0.319 4.263 3.960 -0.027 0.000 0.313 33 G HA3 0.319 4.263 3.960 -0.027 0.000 0.313 33 G C 0.681 175.614 174.900 0.055 0.000 1.227 33 G CA -1.120 44.007 45.100 0.045 0.000 0.979 33 G HN 0.275 nan 8.290 nan 0.000 0.486 34 M N 0.493 120.138 119.600 0.075 0.000 2.106 34 M HA -0.082 4.382 4.480 -0.027 0.000 0.259 34 M C 2.668 178.982 176.300 0.023 0.000 1.068 34 M CA 2.061 57.433 55.300 0.121 0.000 1.100 34 M CB -0.505 32.197 32.600 0.169 0.000 1.351 34 M HN 0.647 nan 8.290 nan 0.000 0.404 35 G N 0.751 109.537 108.800 -0.024 0.000 2.511 35 G HA2 -0.236 3.708 3.960 -0.027 0.000 0.216 35 G HA3 -0.236 3.708 3.960 -0.027 0.000 0.216 35 G C 1.503 176.342 174.900 -0.101 0.000 1.218 35 G CA 0.928 45.967 45.100 -0.101 0.000 0.788 35 G HN 0.487 nan 8.290 nan 0.000 0.560 36 I N 0.141 120.689 120.570 -0.036 0.000 2.163 36 I HA -0.147 4.006 4.170 -0.027 0.000 0.243 36 I C 2.596 178.702 176.117 -0.019 0.000 1.085 36 I CA 1.572 62.859 61.300 -0.021 0.000 1.347 36 I CB -0.063 37.946 38.000 0.014 0.000 1.044 36 I HN 0.097 nan 8.210 nan 0.000 0.408 37 E N 1.007 121.213 120.200 0.009 0.000 2.209 37 E HA -0.235 4.099 4.350 -0.027 0.000 0.196 37 E C 2.124 178.730 176.600 0.009 0.000 0.993 37 E CA 1.315 57.739 56.400 0.039 0.000 0.819 37 E CB -0.304 29.449 29.700 0.089 0.000 0.745 37 E HN 0.684 nan 8.360 nan 0.000 0.477 38 A N 0.894 123.652 122.820 -0.104 0.000 1.929 38 A HA 0.050 4.354 4.320 -0.027 0.000 0.216 38 A C 2.337 179.820 177.584 -0.169 0.000 1.176 38 A CA 1.550 53.444 52.037 -0.237 0.000 0.628 38 A CB -0.253 18.254 19.000 -0.822 0.000 0.816 38 A HN 0.252 nan 8.150 nan 0.000 0.444 39 A N -0.282 122.446 122.820 -0.154 0.000 1.970 39 A HA -0.011 4.292 4.320 -0.027 0.000 0.216 39 A C 2.196 179.691 177.584 -0.148 0.000 1.170 39 A CA 1.113 53.068 52.037 -0.136 0.000 0.645 39 A CB -0.329 18.609 19.000 -0.102 0.000 0.816 39 A HN 0.511 nan 8.150 nan 0.000 0.447 40 R N -0.581 119.854 120.500 -0.108 0.000 2.070 40 R HA -0.080 4.243 4.340 -0.027 0.000 0.233 40 R C 2.436 178.553 176.300 -0.305 0.000 1.137 40 R CA 1.257 57.257 56.100 -0.167 0.000 0.945 40 R CB -0.715 29.611 30.300 0.044 0.000 0.845 40 R HN 0.502 nan 8.270 nan 0.000 0.430 41 G N 0.720 109.445 108.800 -0.126 0.000 2.491 41 G HA2 -0.310 3.634 3.960 -0.027 0.000 0.218 41 G HA3 -0.310 3.634 3.960 -0.027 0.000 0.218 41 G C 1.542 176.356 174.900 -0.144 0.000 1.180 41 G CA 1.174 46.219 45.100 -0.091 0.000 0.774 41 G HN 0.362 nan 8.290 nan 0.000 0.562 42 C N 0.946 120.169 119.300 -0.129 0.000 2.413 42 C HA 0.100 4.543 4.460 -0.027 0.000 0.276 42 C C 3.572 178.453 174.990 -0.182 0.000 1.236 42 C CA 0.976 59.924 59.018 -0.117 0.000 1.735 42 C CB -1.113 26.570 27.740 -0.095 0.000 2.031 42 C HN 0.593 nan 8.230 nan 0.000 0.474 43 A N 0.160 122.800 122.820 -0.300 0.000 1.908 43 A HA -0.279 4.025 4.320 -0.027 0.000 0.218 43 A C 2.110 179.417 177.584 -0.461 0.000 1.181 43 A CA 2.100 53.908 52.037 -0.382 0.000 0.627 43 A CB -0.780 17.890 19.000 -0.549 0.000 0.818 43 A HN 0.732 nan 8.150 nan 0.000 0.445 44 E N -1.027 118.773 120.200 -0.667 0.000 2.160 44 E HA -0.182 4.152 4.350 -0.027 0.000 0.195 44 E C 1.264 177.819 176.600 -0.076 0.000 0.991 44 E CA 1.187 57.413 56.400 -0.289 0.000 0.810 44 E CB -0.106 29.513 29.700 -0.136 0.000 0.742 44 E HN 0.455 nan 8.360 nan 0.000 0.466 45 M N -0.073 119.469 119.600 -0.096 0.000 2.691 45 M HA 0.098 4.562 4.480 -0.027 0.000 0.227 45 M C 0.727 177.012 176.300 -0.025 0.000 1.120 45 M CA 0.798 56.074 55.300 -0.041 0.000 1.034 45 M CB -0.517 32.061 32.600 -0.037 0.000 1.675 45 M HN 0.187 nan 8.290 nan 0.000 0.514 46 G N 1.886 110.671 108.800 -0.025 0.000 2.415 46 G HA2 0.023 3.966 3.960 -0.027 0.000 0.283 46 G HA3 0.023 3.966 3.960 -0.027 0.000 0.283 46 G C -0.219 174.685 174.900 0.006 0.000 1.014 46 G CA 0.236 45.341 45.100 0.009 0.000 1.323 46 G HN 0.841 nan 8.290 nan 0.000 0.502 47 A N 0.346 123.162 122.820 -0.007 0.000 2.556 47 A HA 1.081 5.385 4.320 -0.027 0.000 0.294 47 A C 0.257 177.851 177.584 0.017 0.000 1.091 47 A CA 0.194 52.233 52.037 0.004 0.000 0.704 47 A CB 1.346 20.333 19.000 -0.021 0.000 1.300 47 A HN 2.331 nan 8.150 nan 0.000 0.406 48 A N 0.596 123.442 122.820 0.044 0.000 2.409 48 A HA 0.565 4.869 4.320 -0.027 0.000 0.267 48 A C -0.337 177.182 177.584 -0.108 0.000 1.127 48 A CA -0.111 51.980 52.037 0.090 0.000 0.795 48 A CB -0.223 18.933 19.000 0.261 0.000 1.061 48 A HN 1.311 nan 8.150 nan 0.000 0.502 49 V N 2.134 122.002 119.914 -0.076 0.000 2.448 49 V HA 0.655 4.759 4.120 -0.027 0.000 0.295 49 V C 0.408 176.400 176.094 -0.171 0.000 1.025 49 V CA -0.315 61.885 62.300 -0.166 0.000 0.859 49 V CB 1.421 33.194 31.823 -0.085 0.000 0.988 49 V HN 1.132 nan 8.190 nan 0.000 0.431 50 A N 6.631 129.281 122.820 -0.284 0.000 2.303 50 A HA 0.913 5.217 4.320 -0.027 0.000 0.320 50 A C -0.404 177.178 177.584 -0.003 0.000 1.192 50 A CA -0.546 51.459 52.037 -0.055 0.000 0.821 50 A CB 0.663 19.589 19.000 -0.123 0.000 1.188 50 A HN 0.916 nan 8.150 nan 0.000 0.492 51 I N -0.117 120.515 120.570 0.104 0.000 3.023 51 I HA 0.927 5.080 4.170 -0.027 0.000 0.312 51 I C 0.046 176.250 176.117 0.144 0.000 1.056 51 I CA -0.677 60.656 61.300 0.055 0.000 1.033 51 I CB 2.328 40.354 38.000 0.044 0.000 1.233 51 I HN 0.611 nan 8.210 nan 0.000 0.462 52 T N -0.080 114.525 114.554 0.084 0.000 2.865 52 T HA 0.730 5.063 4.350 -0.027 0.000 0.294 52 T C -1.239 173.529 174.700 0.113 0.000 1.119 52 T CA -0.638 61.499 62.100 0.063 0.000 1.007 52 T CB 1.883 70.736 68.868 -0.024 0.000 1.225 52 T HN 0.886 nan 8.240 nan 0.000 0.515 53 Y N -1.183 119.142 120.300 0.042 0.000 2.513 53 Y HA 0.829 5.363 4.550 -0.027 0.000 0.340 53 Y C 0.691 176.612 175.900 0.034 0.000 1.055 53 Y CA -1.055 57.062 58.100 0.028 0.000 1.020 53 Y CB 0.905 39.377 38.460 0.020 0.000 1.301 53 Y HN 0.807 nan 8.280 nan 0.000 0.453 54 A N 2.602 125.495 122.820 0.120 0.000 1.825 54 A HA 0.246 4.550 4.320 -0.027 0.000 0.214 54 A C 0.945 178.612 177.584 0.138 0.000 1.206 54 A CA 1.886 53.965 52.037 0.069 0.000 0.609 54 A CB -1.074 17.975 19.000 0.081 0.000 0.851 54 A HN 1.126 nan 8.150 nan 0.000 0.445 55 S N -2.018 113.812 115.700 0.218 0.000 2.740 55 S HA 0.520 4.974 4.470 -0.027 0.000 0.300 55 S C -0.353 174.370 174.600 0.204 0.000 1.147 55 S CA -0.124 58.203 58.200 0.211 0.000 0.871 55 S CB 0.899 64.168 63.200 0.115 0.000 1.173 55 S HN 1.213 nan 8.310 nan 0.000 0.510 56 R N -0.550 120.020 120.500 0.116 0.000 2.533 56 R HA -0.134 4.189 4.340 -0.027 0.000 0.280 56 R C -0.022 176.218 176.300 -0.099 0.000 0.989 56 R CA 0.490 56.604 56.100 0.023 0.000 0.864 56 R CB -2.432 27.875 30.300 0.013 0.000 2.274 56 R HN 1.355 nan 8.270 nan 0.000 0.522 57 A N 2.698 125.378 122.820 -0.233 0.000 2.618 57 A HA 0.005 4.308 4.320 -0.027 0.000 0.293 57 A C 1.081 178.457 177.584 -0.346 0.000 1.413 57 A CA 0.680 52.322 52.037 -0.658 0.000 1.074 57 A CB 0.217 18.847 19.000 -0.617 0.000 1.087 57 A HN 0.911 nan 8.150 nan 0.000 0.553 58 Q N 2.404 122.039 119.800 -0.276 0.000 2.061 58 Q HA 0.218 4.542 4.340 -0.027 0.000 0.159 58 Q C 1.881 177.802 176.000 -0.132 0.000 0.530 58 Q CA 0.463 56.175 55.803 -0.151 0.000 0.728 58 Q CB -0.127 28.559 28.738 -0.086 0.000 1.004 58 Q HN 0.628 nan 8.270 nan 0.000 0.426 59 G N 1.029 109.775 108.800 -0.090 0.000 2.469 59 G HA2 -0.300 3.644 3.960 -0.027 0.000 0.220 59 G HA3 -0.300 3.644 3.960 -0.027 0.000 0.220 59 G C 1.384 176.249 174.900 -0.060 0.000 1.136 59 G CA 1.256 46.322 45.100 -0.055 0.000 0.759 59 G HN 0.517 nan 8.290 nan 0.000 0.562 60 A N 0.785 123.546 122.820 -0.098 0.000 1.873 60 A HA -0.109 4.195 4.320 -0.027 0.000 0.218 60 A C 2.259 179.803 177.584 -0.065 0.000 1.193 60 A CA 2.091 54.090 52.037 -0.064 0.000 0.629 60 A CB -0.431 18.511 19.000 -0.097 0.000 0.826 60 A HN 0.308 nan 8.150 nan 0.000 0.447 61 E N -0.126 119.999 120.200 -0.125 0.000 2.038 61 E HA -0.193 4.141 4.350 -0.027 0.000 0.195 61 E C 1.991 178.564 176.600 -0.045 0.000 1.000 61 E CA 1.320 57.669 56.400 -0.086 0.000 0.803 61 E CB -0.422 29.214 29.700 -0.108 0.000 0.750 61 E HN 0.600 nan 8.360 nan 0.000 0.448 62 E N 0.642 120.816 120.200 -0.044 0.000 2.160 62 E HA -0.143 4.191 4.350 -0.027 0.000 0.195 62 E C 1.828 178.426 176.600 -0.004 0.000 0.991 62 E CA 0.568 56.955 56.400 -0.022 0.000 0.810 62 E CB -0.458 29.230 29.700 -0.022 0.000 0.742 62 E HN 0.401 nan 8.360 nan 0.000 0.466 63 N N 0.056 118.756 118.700 0.000 0.000 2.142 63 N HA -0.123 4.601 4.740 -0.027 0.000 0.186 63 N C 1.999 177.531 175.510 0.036 0.000 1.023 63 N CA 1.113 54.177 53.050 0.023 0.000 0.852 63 N CB 0.127 38.628 38.487 0.024 0.000 0.998 63 N HN -0.048 nan 8.380 nan 0.000 0.424 64 V N 1.879 121.807 119.914 0.024 0.000 2.255 64 V HA -0.261 3.842 4.120 -0.027 0.000 0.247 64 V C 2.165 178.280 176.094 0.036 0.000 1.051 64 V CA 1.669 63.989 62.300 0.034 0.000 1.018 64 V CB -0.459 31.372 31.823 0.014 0.000 0.641 64 V HN 0.277 nan 8.190 nan 0.000 0.445 65 K N -0.269 120.141 120.400 0.016 0.000 2.097 65 K HA -0.199 4.104 4.320 -0.027 0.000 0.206 65 K C 2.162 178.774 176.600 0.020 0.000 1.049 65 K CA 1.738 58.033 56.287 0.013 0.000 0.933 65 K CB -0.190 32.309 32.500 -0.002 0.000 0.717 65 K HN 0.596 nan 8.250 nan 0.000 0.442 66 E N 0.591 120.806 120.200 0.025 0.000 2.152 66 E HA -0.094 4.240 4.350 -0.027 0.000 0.192 66 E C 1.979 178.616 176.600 0.061 0.000 0.983 66 E CA 0.544 56.958 56.400 0.024 0.000 0.818 66 E CB 0.068 29.782 29.700 0.023 0.000 0.758 66 E HN 0.237 nan 8.360 nan 0.000 0.467 67 L N 0.788 122.082 121.223 0.118 0.000 2.217 67 L HA -0.120 4.204 4.340 -0.027 0.000 0.211 67 L C 2.091 179.100 176.870 0.232 0.000 1.107 67 L CA 0.951 55.936 54.840 0.242 0.000 0.783 67 L CB -0.133 42.032 42.059 0.176 0.000 0.919 67 L HN 0.123 nan 8.230 nan 0.000 0.442 68 E N 0.379 120.653 120.200 0.123 0.000 2.122 68 E HA -0.180 4.153 4.350 -0.027 0.000 0.190 68 E C 2.072 178.707 176.600 0.058 0.000 0.977 68 E CA 0.814 57.274 56.400 0.099 0.000 0.820 68 E CB 0.141 29.882 29.700 0.067 0.000 0.770 68 E HN 0.513 nan 8.360 nan 0.000 0.462 69 K N 0.902 121.313 120.400 0.019 0.000 2.103 69 K HA -0.067 4.236 4.320 -0.027 0.000 0.204 69 K C 2.139 178.690 176.600 -0.082 0.000 1.052 69 K CA 1.810 58.083 56.287 -0.023 0.000 0.945 69 K CB -0.299 32.184 32.500 -0.029 0.000 0.722 69 K HN 0.042 nan 8.250 nan 0.000 0.443 70 T N -2.725 111.722 114.554 -0.178 0.000 3.044 70 T HA 0.080 4.414 4.350 -0.027 0.000 0.250 70 T C 0.861 175.236 174.700 -0.542 0.000 1.081 70 T CA -0.103 61.762 62.100 -0.391 0.000 1.040 70 T CB -0.080 68.440 68.868 -0.579 0.000 0.962 70 T HN 0.323 nan 8.240 nan 0.000 0.506 71 Y N 0.689 120.998 120.300 0.017 0.000 2.423 71 Y HA 0.513 5.047 4.550 -0.026 0.000 0.257 71 Y C 1.873 177.786 175.900 0.021 0.000 1.087 71 Y CA -0.742 57.369 58.100 0.019 0.000 1.258 71 Y CB 0.247 38.720 38.460 0.021 0.000 1.237 71 Y HN 0.286 nan 8.280 nan 0.000 0.517 72 G N 1.752 110.632 108.800 0.134 0.000 2.246 72 G HA2 -0.278 3.666 3.960 -0.027 0.000 0.273 72 G HA3 -0.278 3.666 3.960 -0.027 0.000 0.273 72 G C -0.207 174.755 174.900 0.103 0.000 1.055 72 G CA 0.659 45.815 45.100 0.093 0.000 0.851 72 G HN 0.365 nan 8.290 nan 0.000 0.500 73 I N -4.231 116.415 120.570 0.128 0.000 3.108 73 I HA 0.814 4.968 4.170 -0.027 0.000 0.312 73 I C -0.073 176.119 176.117 0.124 0.000 1.095 73 I CA -2.479 58.890 61.300 0.116 0.000 1.000 73 I CB 1.003 39.068 38.000 0.108 0.000 1.229 73 I HN -0.131 nan 8.210 nan 0.000 0.454 74 K N 2.065 122.554 120.400 0.148 0.000 2.298 74 K HA 0.773 5.077 4.320 -0.027 0.000 0.280 74 K C -0.473 176.292 176.600 0.276 0.000 1.032 74 K CA -0.271 56.126 56.287 0.183 0.000 0.958 74 K CB 1.273 33.889 32.500 0.194 0.000 0.978 74 K HN 0.943 nan 8.250 nan 0.000 0.472 75 A N 2.255 125.218 122.820 0.239 0.000 2.564 75 A HA 0.787 5.091 4.320 -0.027 0.000 0.288 75 A C -1.171 176.562 177.584 0.249 0.000 1.164 75 A CA -0.661 51.538 52.037 0.269 0.000 0.712 75 A CB 1.894 20.980 19.000 0.145 0.000 1.303 75 A HN 0.628 nan 8.150 nan 0.000 0.418 76 K N -0.487 120.047 120.400 0.225 0.000 2.622 76 K HA 0.547 4.851 4.320 -0.027 0.000 0.263 76 K C -0.958 175.594 176.600 -0.080 0.000 0.947 76 K CA -0.106 56.200 56.287 0.033 0.000 0.885 76 K CB 1.502 33.989 32.500 -0.021 0.000 1.362 76 K HN 1.526 nan 8.250 nan 0.000 0.413 77 A N 2.328 125.048 122.820 -0.167 0.000 2.252 77 A HA 0.770 5.074 4.320 -0.027 0.000 0.305 77 A C -1.491 175.919 177.584 -0.291 0.000 1.097 77 A CA -0.172 51.842 52.037 -0.038 0.000 0.849 77 A CB 0.347 19.421 19.000 0.125 0.000 1.142 77 A HN 0.574 nan 8.150 nan 0.000 0.499 78 Y N -0.639 119.753 120.300 0.152 0.000 2.436 78 Y HA 0.322 4.856 4.550 -0.027 0.000 0.327 78 Y C -0.054 175.574 175.900 -0.453 0.000 1.138 78 Y CA -0.699 57.379 58.100 -0.036 0.000 1.042 78 Y CB 1.890 40.329 38.460 -0.036 0.000 1.302 78 Y HN 0.726 nan 8.280 nan 0.000 0.439 79 K N 2.916 123.028 120.400 -0.480 0.000 2.339 79 K HA 0.581 4.885 4.320 -0.027 0.000 0.286 79 K C -1.216 175.155 176.600 -0.382 0.000 1.050 79 K CA -0.003 55.722 56.287 -0.936 0.000 0.956 79 K CB 0.625 32.847 32.500 -0.462 0.000 0.990 79 K HN 0.757 nan 8.250 nan 0.000 0.475 80 C N 4.329 123.425 119.300 -0.339 0.000 2.782 80 C HA 0.319 4.763 4.460 -0.027 0.000 0.328 80 C C -1.508 173.428 174.990 -0.091 0.000 1.145 80 C CA -0.533 58.393 59.018 -0.154 0.000 1.358 80 C CB 1.590 29.270 27.740 -0.101 0.000 1.841 80 C HN 0.947 nan 8.230 nan 0.000 0.477 81 Q N 4.026 123.796 119.800 -0.049 0.000 2.506 81 Q HA 0.226 4.550 4.340 -0.027 0.000 0.242 81 Q C 1.194 177.210 176.000 0.026 0.000 1.060 81 Q CA -0.342 55.461 55.803 -0.000 0.000 0.826 81 Q CB 1.740 30.485 28.738 0.011 0.000 1.169 81 Q HN 0.870 nan 8.270 nan 0.000 0.521 82 V N -0.272 119.670 119.914 0.046 0.000 2.439 82 V HA -0.315 3.788 4.120 -0.027 0.000 0.253 82 V C 1.454 177.660 176.094 0.186 0.000 1.074 82 V CA 2.316 64.671 62.300 0.092 0.000 1.076 82 V CB -0.457 31.414 31.823 0.081 0.000 0.664 82 V HN 0.776 nan 8.190 nan 0.000 0.461 83 D N 0.617 121.108 120.400 0.151 0.000 2.392 83 D HA -0.040 4.584 4.640 -0.027 0.000 0.228 83 D C 1.098 177.550 176.300 0.253 0.000 1.003 83 D CA 0.952 55.078 54.000 0.211 0.000 0.917 83 D CB 0.078 40.951 40.800 0.123 0.000 0.890 83 D HN 0.590 nan 8.370 nan 0.000 0.532 84 S N -0.669 115.114 115.700 0.138 0.000 2.478 84 S HA 0.197 4.651 4.470 -0.027 0.000 0.312 84 S C 0.039 174.506 174.600 -0.221 0.000 1.094 84 S CA -0.834 57.354 58.200 -0.019 0.000 1.081 84 S CB 1.081 64.268 63.200 -0.022 0.000 1.007 84 S HN 0.138 nan 8.310 nan 0.000 0.475 85 Y N 4.330 124.254 120.300 -0.627 0.000 2.242 85 Y HA 0.013 4.546 4.550 -0.028 0.000 0.291 85 Y C 1.893 177.610 175.900 -0.305 0.000 1.137 85 Y CA 2.082 59.767 58.100 -0.691 0.000 1.181 85 Y CB -0.080 37.964 38.460 -0.693 0.000 0.989 85 Y HN 0.844 nan 8.280 nan 0.000 0.527 86 E N -0.865 119.191 120.200 -0.240 0.000 2.085 86 E HA -0.256 4.077 4.350 -0.027 0.000 0.194 86 E C 2.392 178.835 176.600 -0.261 0.000 0.994 86 E CA 1.482 57.747 56.400 -0.225 0.000 0.801 86 E CB -0.347 29.296 29.700 -0.095 0.000 0.743 86 E HN 0.375 nan 8.360 nan 0.000 0.453 87 S N -0.163 115.416 115.700 -0.203 0.000 2.382 87 S HA -0.165 4.289 4.470 -0.027 0.000 0.228 87 S C 2.111 176.586 174.600 -0.209 0.000 1.027 87 S CA 1.200 59.301 58.200 -0.165 0.000 0.991 87 S CB -0.250 62.888 63.200 -0.103 0.000 0.823 87 S HN 0.381 nan 8.310 nan 0.000 0.469 88 C N 1.045 120.175 119.300 -0.283 0.000 2.466 88 C HA 0.088 4.532 4.460 -0.027 0.000 0.278 88 C C 2.610 177.369 174.990 -0.384 0.000 1.288 88 C CA 0.453 59.300 59.018 -0.284 0.000 1.722 88 C CB -1.363 26.202 27.740 -0.291 0.000 2.017 88 C HN 0.685 nan 8.230 nan 0.000 0.488 89 E N 1.013 120.861 120.200 -0.586 0.000 2.038 89 E HA -0.272 4.062 4.350 -0.027 0.000 0.195 89 E C 2.240 178.650 176.600 -0.316 0.000 1.000 89 E CA 1.307 57.393 56.400 -0.524 0.000 0.803 89 E CB -0.169 29.167 29.700 -0.607 0.000 0.750 89 E HN 0.541 nan 8.360 nan 0.000 0.448 90 K N 0.526 120.769 120.400 -0.263 0.000 2.057 90 K HA -0.200 4.103 4.320 -0.027 0.000 0.207 90 K C 2.369 178.850 176.600 -0.198 0.000 1.049 90 K CA 1.085 57.261 56.287 -0.186 0.000 0.931 90 K CB -0.190 32.227 32.500 -0.138 0.000 0.714 90 K HN 0.071 nan 8.250 nan 0.000 0.440 91 L N 0.852 121.945 121.223 -0.216 0.000 1.989 91 L HA -0.180 4.144 4.340 -0.027 0.000 0.211 91 L C 1.934 178.628 176.870 -0.294 0.000 1.071 91 L CA 1.646 56.331 54.840 -0.258 0.000 0.749 91 L CB -0.497 41.458 42.059 -0.173 0.000 0.890 91 L HN -0.035 nan 8.230 nan 0.000 0.431 92 V N -0.322 119.445 119.914 -0.244 0.000 2.759 92 V HA -0.224 3.880 4.120 -0.027 0.000 0.256 92 V C 2.558 178.489 176.094 -0.272 0.000 1.080 92 V CA 1.793 63.939 62.300 -0.257 0.000 1.101 92 V CB -0.819 30.838 31.823 -0.277 0.000 0.698 92 V HN 0.470 nan 8.190 nan 0.000 0.477 93 K N -0.119 120.142 120.400 -0.232 0.000 2.031 93 K HA -0.131 4.173 4.320 -0.027 0.000 0.205 93 K C 1.929 178.436 176.600 -0.154 0.000 1.049 93 K CA 1.614 57.791 56.287 -0.183 0.000 0.939 93 K CB -0.251 32.160 32.500 -0.149 0.000 0.717 93 K HN 0.438 nan 8.250 nan 0.000 0.438 94 D N 0.694 120.995 120.400 -0.164 0.000 2.077 94 D HA -0.132 4.492 4.640 -0.027 0.000 0.196 94 D C 2.104 178.345 176.300 -0.097 0.000 0.986 94 D CA 1.012 54.948 54.000 -0.107 0.000 0.829 94 D CB -0.573 40.175 40.800 -0.086 0.000 0.983 94 D HN -0.100 nan 8.370 nan 0.000 0.453 95 V N 1.283 121.024 119.914 -0.289 0.000 2.250 95 V HA -0.248 3.855 4.120 -0.027 0.000 0.250 95 V C 2.728 178.887 176.094 0.108 0.000 1.060 95 V CA 1.324 63.586 62.300 -0.064 0.000 1.030 95 V CB -0.712 30.971 31.823 -0.233 0.000 0.643 95 V HN 0.055 nan 8.190 nan 0.000 0.445 96 V N 0.026 119.894 119.914 -0.076 0.000 2.688 96 V HA -0.254 3.849 4.120 -0.027 0.000 0.256 96 V C 2.427 178.527 176.094 0.011 0.000 1.084 96 V CA 1.974 64.224 62.300 -0.084 0.000 1.103 96 V CB -0.964 30.680 31.823 -0.298 0.000 0.688 96 V HN 0.596 nan 8.190 nan 0.000 0.480 97 A N -0.798 122.029 122.820 0.011 0.000 2.044 97 A HA -0.024 4.280 4.320 -0.027 0.000 0.213 97 A C 1.834 179.427 177.584 0.015 0.000 1.169 97 A CA 0.958 53.003 52.037 0.013 0.000 0.724 97 A CB -0.156 18.842 19.000 -0.004 0.000 0.840 97 A HN 0.507 nan 8.150 nan 0.000 0.463 98 D N -1.302 119.118 120.400 0.033 0.000 2.271 98 D HA 0.093 4.717 4.640 -0.027 0.000 0.206 98 D C 0.804 176.926 176.300 -0.297 0.000 0.967 98 D CA 0.852 54.781 54.000 -0.118 0.000 0.867 98 D CB -0.079 40.658 40.800 -0.105 0.000 0.960 98 D HN 0.483 nan 8.370 nan 0.000 0.509 99 F N -0.738 119.250 119.950 0.062 0.000 2.727 99 F HA 0.308 4.818 4.527 -0.028 0.000 0.302 99 F C 2.006 177.839 175.800 0.056 0.000 1.107 99 F CA 0.364 58.402 58.000 0.063 0.000 1.277 99 F CB 0.831 39.875 39.000 0.074 0.000 1.079 99 F HN 0.054 nan 8.300 nan 0.000 0.594 100 G N 0.549 109.468 108.800 0.198 0.000 2.284 100 G HA2 -0.236 3.708 3.960 -0.027 0.000 0.247 100 G HA3 -0.236 3.708 3.960 -0.027 0.000 0.247 100 G C 0.165 175.176 174.900 0.185 0.000 1.012 100 G CA 0.413 45.600 45.100 0.146 0.000 0.618 100 G HN 0.500 nan 8.290 nan 0.000 0.521 101 Q N -1.206 118.734 119.800 0.234 0.000 2.874 101 Q HA 0.702 5.025 4.340 -0.027 0.000 0.303 101 Q C -1.604 174.572 176.000 0.294 0.000 0.876 101 Q CA -1.165 54.836 55.803 0.330 0.000 0.765 101 Q CB 1.078 29.975 28.738 0.264 0.000 1.478 101 Q HN 0.579 nan 8.270 nan 0.000 0.434 102 I N 1.230 122.071 120.570 0.451 0.000 2.468 102 I HA 0.283 4.436 4.170 -0.027 0.000 0.285 102 I C -0.415 175.964 176.117 0.437 0.000 1.039 102 I CA -0.622 60.886 61.300 0.346 0.000 1.074 102 I CB 1.856 40.056 38.000 0.333 0.000 1.228 102 I HN 0.717 nan 8.210 nan 0.000 0.436 103 D N 4.229 124.801 120.400 0.286 0.000 2.338 103 D HA 0.189 4.813 4.640 -0.027 0.000 0.224 103 D C 0.622 177.040 176.300 0.197 0.000 0.967 103 D CA 0.696 54.809 54.000 0.189 0.000 0.896 103 D CB 1.008 41.858 40.800 0.084 0.000 1.028 103 D HN 0.560 nan 8.370 nan 0.000 0.493 104 A N 0.287 123.267 122.820 0.268 0.000 2.435 104 A HA 0.599 4.903 4.320 -0.027 0.000 0.304 104 A C -1.750 176.080 177.584 0.410 0.000 1.064 104 A CA -0.521 51.700 52.037 0.308 0.000 0.727 104 A CB 1.752 20.841 19.000 0.149 0.000 1.284 104 A HN 0.088 nan 8.150 nan 0.000 0.415 105 F N 2.034 122.170 119.950 0.309 0.000 2.562 105 F HA 0.631 5.141 4.527 -0.029 0.000 0.319 105 F C -1.031 174.850 175.800 0.134 0.000 1.154 105 F CA -0.586 57.516 58.000 0.170 0.000 0.931 105 F CB 1.334 40.413 39.000 0.132 0.000 1.198 105 F HN 0.450 nan 8.300 nan 0.000 0.444 106 I N 6.287 126.790 120.570 -0.112 0.000 2.307 106 I HA 0.442 4.596 4.170 -0.027 0.000 0.289 106 I C -0.102 175.975 176.117 -0.068 0.000 1.021 106 I CA -0.669 60.617 61.300 -0.023 0.000 1.224 106 I CB 1.262 39.160 38.000 -0.170 0.000 1.376 106 I HN 0.689 nan 8.210 nan 0.000 0.470 107 A N 5.640 128.584 122.820 0.208 0.000 2.289 107 A HA 0.557 4.860 4.320 -0.027 0.000 0.298 107 A C -0.371 177.281 177.584 0.114 0.000 1.208 107 A CA -0.355 51.825 52.037 0.239 0.000 0.845 107 A CB 0.431 19.627 19.000 0.326 0.000 1.125 107 A HN 0.762 nan 8.150 nan 0.000 0.517 108 N N 0.761 119.502 118.700 0.068 0.000 2.371 108 N HA 0.626 5.350 4.740 -0.027 0.000 0.291 108 N C -1.145 174.391 175.510 0.043 0.000 1.053 108 N CA 0.245 53.324 53.050 0.048 0.000 0.870 108 N CB 1.952 40.445 38.487 0.010 0.000 1.503 108 N HN 0.841 nan 8.380 nan 0.000 0.485 109 A N 2.266 125.111 122.820 0.040 0.000 2.684 109 A HA 0.583 4.887 4.320 -0.027 0.000 0.289 109 A C 0.096 177.707 177.584 0.046 0.000 1.139 109 A CA -0.430 51.626 52.037 0.032 0.000 0.793 109 A CB 0.166 19.174 19.000 0.013 0.000 1.334 109 A HN 0.750 nan 8.150 nan 0.000 0.408 110 G N 1.358 110.200 108.800 0.070 0.000 3.959 110 G HA2 0.518 4.462 3.960 -0.027 0.000 0.298 110 G HA3 0.518 4.462 3.960 -0.027 0.000 0.298 110 G C 0.585 175.550 174.900 0.110 0.000 1.211 110 G CA 0.594 45.772 45.100 0.131 0.000 1.001 110 G HN 1.338 nan 8.290 nan 0.000 0.561 111 A N 0.862 123.726 122.820 0.073 0.000 2.520 111 A HA 0.570 4.874 4.320 -0.027 0.000 0.235 111 A C 1.010 178.626 177.584 0.052 0.000 1.065 111 A CA 0.730 52.795 52.037 0.047 0.000 0.764 111 A CB 0.195 19.176 19.000 -0.031 0.000 1.002 111 A HN 0.732 nan 8.150 nan 0.000 0.502 112 T N -1.509 113.036 114.554 -0.015 0.000 2.910 112 T HA 0.793 5.127 4.350 -0.027 0.000 0.287 112 T C -0.287 174.390 174.700 -0.039 0.000 1.050 112 T CA -0.176 61.833 62.100 -0.151 0.000 1.011 112 T CB 1.738 70.442 68.868 -0.273 0.000 1.195 112 T HN 1.716 nan 8.240 nan 0.000 0.540 113 A N 0.850 123.623 122.820 -0.079 0.000 2.350 113 A HA 0.636 4.939 4.320 -0.027 0.000 0.324 113 A C 0.399 177.987 177.584 0.007 0.000 1.118 113 A CA -0.727 51.319 52.037 0.015 0.000 0.783 113 A CB 0.841 19.873 19.000 0.054 0.000 1.236 113 A HN 0.950 nan 8.150 nan 0.000 0.457 114 D N 0.534 120.959 120.400 0.041 0.000 2.462 114 D HA 0.179 4.803 4.640 -0.027 0.000 0.221 114 D C 0.176 176.509 176.300 0.054 0.000 1.173 114 D CA 0.651 54.676 54.000 0.042 0.000 0.831 114 D CB 0.136 40.960 40.800 0.041 0.000 1.001 114 D HN 0.549 nan 8.370 nan 0.000 0.499 115 S N -1.484 114.259 115.700 0.071 0.000 2.661 115 S HA 0.599 5.053 4.470 -0.027 0.000 0.268 115 S C 0.075 174.738 174.600 0.106 0.000 1.162 115 S CA -0.575 57.672 58.200 0.078 0.000 0.817 115 S CB 1.282 64.526 63.200 0.074 0.000 1.141 115 S HN 0.100 nan 8.310 nan 0.000 0.477 116 G N -0.135 108.727 108.800 0.102 0.000 2.525 116 G HA2 0.520 4.463 3.960 -0.027 0.000 0.287 116 G HA3 0.520 4.463 3.960 -0.027 0.000 0.287 116 G C 1.057 176.047 174.900 0.149 0.000 1.350 116 G CA -0.500 44.675 45.100 0.125 0.000 1.039 116 G HN 1.362 nan 8.290 nan 0.000 0.513 117 I N -2.544 118.117 120.570 0.151 0.000 2.500 117 I HA 0.069 4.223 4.170 -0.027 0.000 0.252 117 I C 2.062 178.207 176.117 0.046 0.000 1.142 117 I CA 0.582 61.952 61.300 0.116 0.000 1.451 117 I CB -0.208 37.811 38.000 0.033 0.000 1.093 117 I HN 0.224 nan 8.210 nan 0.000 0.430 118 L N 1.635 122.882 121.223 0.040 0.000 2.093 118 L HA -0.129 4.195 4.340 -0.027 0.000 0.208 118 L C 1.949 178.838 176.870 0.032 0.000 1.085 118 L CA 1.815 56.669 54.840 0.023 0.000 0.755 118 L CB -1.053 41.020 42.059 0.023 0.000 0.904 118 L HN 0.295 nan 8.230 nan 0.000 0.435 119 D N -1.040 119.388 120.400 0.048 0.000 2.213 119 D HA 0.045 4.669 4.640 -0.027 0.000 0.205 119 D C 1.227 177.562 176.300 0.058 0.000 0.961 119 D CA 0.776 54.804 54.000 0.047 0.000 0.853 119 D CB -0.177 40.652 40.800 0.047 0.000 0.967 119 D HN 0.272 nan 8.370 nan 0.000 0.496 120 G N 0.205 109.054 108.800 0.083 0.000 2.572 120 G HA2 0.374 4.318 3.960 -0.027 0.000 0.261 120 G HA3 0.374 4.318 3.960 -0.027 0.000 0.261 120 G C 0.304 175.257 174.900 0.087 0.000 1.197 120 G CA -0.161 45.001 45.100 0.104 0.000 0.870 120 G HN 0.206 nan 8.290 nan 0.000 0.548 121 S N -0.958 114.798 115.700 0.093 0.000 2.738 121 S HA 0.322 4.776 4.470 -0.027 0.000 0.284 121 S C 1.293 175.952 174.600 0.099 0.000 1.146 121 S CA -0.376 57.868 58.200 0.072 0.000 0.997 121 S CB 1.489 64.727 63.200 0.063 0.000 1.081 121 S HN 0.324 nan 8.310 nan 0.000 0.553 122 V N 0.893 120.849 119.914 0.069 0.000 2.427 122 V HA -0.097 4.007 4.120 -0.027 0.000 0.248 122 V C 2.777 178.964 176.094 0.154 0.000 1.051 122 V CA 2.358 64.708 62.300 0.083 0.000 1.048 122 V CB -1.184 30.661 31.823 0.036 0.000 0.666 122 V HN 1.008 nan 8.190 nan 0.000 0.456 123 E N 0.429 120.703 120.200 0.123 0.000 2.077 123 E HA -0.201 4.132 4.350 -0.027 0.000 0.193 123 E C 2.178 178.885 176.600 0.179 0.000 0.989 123 E CA 1.447 57.926 56.400 0.132 0.000 0.800 123 E CB -0.345 29.406 29.700 0.086 0.000 0.746 123 E HN 0.562 nan 8.360 nan 0.000 0.452 124 A N -0.422 122.504 122.820 0.176 0.000 2.019 124 A HA -0.168 4.135 4.320 -0.027 0.000 0.219 124 A C 1.857 179.602 177.584 0.268 0.000 1.164 124 A CA 1.275 53.431 52.037 0.198 0.000 0.644 124 A CB -0.893 18.205 19.000 0.163 0.000 0.805 124 A HN 0.588 nan 8.150 nan 0.000 0.449 125 W N 0.818 122.168 121.300 0.083 0.000 2.441 125 W HA -0.041 4.603 4.660 -0.027 0.000 0.302 125 W C 1.905 178.466 176.519 0.070 0.000 1.191 125 W CA 1.396 58.783 57.345 0.070 0.000 1.327 125 W CB -0.116 29.372 29.460 0.047 0.000 1.128 125 W HN 0.342 nan 8.180 nan 0.000 0.522 126 N N -0.631 118.284 118.700 0.358 0.000 2.061 126 N HA -0.284 4.440 4.740 -0.027 0.000 0.193 126 N C 1.461 177.061 175.510 0.150 0.000 1.030 126 N CA 2.125 55.318 53.050 0.238 0.000 0.856 126 N CB -1.167 37.442 38.487 0.204 0.000 1.023 126 N HN 0.314 nan 8.380 nan 0.000 0.424 127 H N 0.375 119.494 119.070 0.081 0.000 2.387 127 H HA 0.056 4.595 4.556 -0.027 0.000 0.299 127 H C 1.770 177.106 175.328 0.013 0.000 1.090 127 H CA 1.343 57.421 56.048 0.050 0.000 1.332 127 H CB -0.141 29.653 29.762 0.055 0.000 1.386 127 H HN -0.037 nan 8.280 nan 0.000 0.516 128 V N -0.413 119.413 119.914 -0.147 0.000 2.453 128 V HA -0.172 3.932 4.120 -0.027 0.000 0.247 128 V C 2.541 178.478 176.094 -0.261 0.000 1.048 128 V CA 1.284 63.447 62.300 -0.228 0.000 1.049 128 V CB -0.383 31.355 31.823 -0.143 0.000 0.672 128 V HN 0.317 nan 8.190 nan 0.000 0.457 129 V N -0.066 119.686 119.914 -0.269 0.000 2.270 129 V HA -0.302 3.801 4.120 -0.027 0.000 0.245 129 V C 2.486 178.490 176.094 -0.150 0.000 1.043 129 V CA 2.342 64.487 62.300 -0.258 0.000 1.014 129 V CB -0.668 31.024 31.823 -0.218 0.000 0.645 129 V HN 0.574 nan 8.190 nan 0.000 0.447 130 Q N 0.086 119.834 119.800 -0.087 0.000 2.061 130 Q HA -0.170 4.154 4.340 -0.027 0.000 0.204 130 Q C 1.982 177.938 176.000 -0.072 0.000 0.984 130 Q CA 2.456 58.238 55.803 -0.036 0.000 0.846 130 Q CB -0.482 28.279 28.738 0.038 0.000 0.902 130 Q HN 0.454 nan 8.270 nan 0.000 0.421 131 V N 0.681 120.506 119.914 -0.148 0.000 2.255 131 V HA -0.183 3.920 4.120 -0.027 0.000 0.243 131 V C 1.654 177.682 176.094 -0.109 0.000 1.038 131 V CA 2.100 64.319 62.300 -0.136 0.000 1.008 131 V CB -0.614 31.050 31.823 -0.265 0.000 0.645 131 V HN 0.365 nan 8.190 nan 0.000 0.449 132 D N -0.523 119.793 120.400 -0.139 0.000 2.183 132 D HA -0.071 4.553 4.640 -0.027 0.000 0.203 132 D C 1.687 177.907 176.300 -0.132 0.000 0.969 132 D CA 0.939 54.866 54.000 -0.121 0.000 0.842 132 D CB 0.080 40.795 40.800 -0.142 0.000 0.957 132 D HN 0.324 nan 8.370 nan 0.000 0.484 133 L N 0.225 121.360 121.223 -0.146 0.000 2.379 133 L HA 0.159 4.483 4.340 -0.027 0.000 0.190 133 L C 1.395 178.211 176.870 -0.091 0.000 1.111 133 L CA 0.953 55.716 54.840 -0.129 0.000 0.820 133 L CB -0.554 41.412 42.059 -0.154 0.000 1.046 133 L HN -0.211 nan 8.230 nan 0.000 0.485 134 N N 0.511 119.145 118.700 -0.110 0.000 2.205 134 N HA -0.128 4.595 4.740 -0.027 0.000 0.186 134 N C 1.688 176.934 175.510 -0.440 0.000 1.015 134 N CA 1.361 54.319 53.050 -0.154 0.000 0.862 134 N CB -0.786 37.630 38.487 -0.118 0.000 0.986 134 N HN 0.558 nan 8.380 nan 0.000 0.429 135 G N 0.314 108.967 108.800 -0.245 0.000 2.433 135 G HA2 -0.229 3.715 3.960 -0.027 0.000 0.216 135 G HA3 -0.229 3.715 3.960 -0.027 0.000 0.216 135 G C 1.567 176.428 174.900 -0.065 0.000 1.186 135 G CA 1.481 46.505 45.100 -0.127 0.000 0.779 135 G HN 0.274 nan 8.290 nan 0.000 0.543 136 T N 1.193 115.728 114.554 -0.031 0.000 2.720 136 T HA -0.198 4.136 4.350 -0.027 0.000 0.268 136 T C 1.949 176.661 174.700 0.021 0.000 1.037 136 T CA 1.369 63.478 62.100 0.015 0.000 1.144 136 T CB -0.331 68.538 68.868 0.002 0.000 0.864 136 T HN 0.302 nan 8.240 nan 0.000 0.444 137 F N 2.202 122.076 119.950 -0.127 0.000 2.171 137 F HA -0.163 4.348 4.527 -0.028 0.000 0.300 137 F C 2.206 178.032 175.800 0.043 0.000 1.090 137 F CA 1.237 59.181 58.000 -0.093 0.000 1.293 137 F CB -0.578 38.329 39.000 -0.154 0.000 1.013 137 F HN 0.209 nan 8.300 nan 0.000 0.486 138 H N -0.586 118.266 119.070 -0.364 0.000 2.389 138 H HA -0.098 4.442 4.556 -0.028 0.000 0.299 138 H C 2.620 177.800 175.328 -0.246 0.000 1.081 138 H CA 1.428 57.280 56.048 -0.327 0.000 1.345 138 H CB -1.181 28.543 29.762 -0.063 0.000 1.393 138 H HN 0.363 nan 8.280 nan 0.000 0.520 139 C N 0.825 120.073 119.300 -0.087 0.000 2.442 139 C HA -0.077 4.367 4.460 -0.027 0.000 0.279 139 C C 3.117 177.874 174.990 -0.390 0.000 1.237 139 C CA 0.981 59.829 59.018 -0.283 0.000 1.722 139 C CB -1.108 26.583 27.740 -0.082 0.000 2.056 139 C HN 0.651 nan 8.230 nan 0.000 0.469 140 A N 0.693 123.418 122.820 -0.158 0.000 1.859 140 A HA -0.318 3.986 4.320 -0.027 0.000 0.218 140 A C 2.214 179.884 177.584 0.143 0.000 1.209 140 A CA 2.486 54.555 52.037 0.053 0.000 0.639 140 A CB -0.851 18.200 19.000 0.084 0.000 0.835 140 A HN 0.689 nan 8.150 nan 0.000 0.450 141 K N -0.575 119.857 120.400 0.053 0.000 2.032 141 K HA -0.156 4.147 4.320 -0.027 0.000 0.209 141 K C 2.190 178.816 176.600 0.044 0.000 1.048 141 K CA 1.486 57.809 56.287 0.061 0.000 0.927 141 K CB -0.378 32.097 32.500 -0.042 0.000 0.712 141 K HN 0.403 nan 8.250 nan 0.000 0.441 142 A N 0.806 123.652 122.820 0.043 0.000 1.902 142 A HA -0.127 4.176 4.320 -0.027 0.000 0.217 142 A C 2.224 179.697 177.584 -0.184 0.000 1.181 142 A CA 1.930 53.945 52.037 -0.036 0.000 0.623 142 A CB -0.693 18.122 19.000 -0.308 0.000 0.818 142 A HN 0.340 nan 8.150 nan 0.000 0.443 143 V N -2.215 117.448 119.914 -0.418 0.000 2.535 143 V HA 0.127 4.230 4.120 -0.027 0.000 0.246 143 V C 2.311 177.990 176.094 -0.692 0.000 1.045 143 V CA 1.549 63.464 62.300 -0.643 0.000 1.058 143 V CB -1.631 29.590 31.823 -1.004 0.000 0.689 143 V HN 0.398 nan 8.190 nan 0.000 0.461 144 G N 0.303 108.772 108.800 -0.552 0.000 2.556 144 G HA2 -0.354 3.589 3.960 -0.027 0.000 0.220 144 G HA3 -0.354 3.589 3.960 -0.027 0.000 0.220 144 G C 1.227 175.744 174.900 -0.638 0.000 1.156 144 G CA 1.781 46.384 45.100 -0.828 0.000 0.766 144 G HN 0.710 nan 8.290 nan 0.000 0.583 145 H N -1.213 117.667 119.070 -0.317 0.000 2.319 145 H HA -0.109 4.430 4.556 -0.027 0.000 0.299 145 H C 2.378 177.565 175.328 -0.233 0.000 1.092 145 H CA 1.757 57.652 56.048 -0.255 0.000 1.302 145 H CB -0.302 29.376 29.762 -0.140 0.000 1.373 145 H HN 0.517 nan 8.280 nan 0.000 0.497 146 H N -0.005 118.957 119.070 -0.181 0.000 2.319 146 H HA -0.157 4.383 4.556 -0.025 0.000 0.299 146 H C 1.679 176.966 175.328 -0.067 0.000 1.092 146 H CA 1.714 57.672 56.048 -0.150 0.000 1.302 146 H CB -0.414 29.232 29.762 -0.194 0.000 1.373 146 H HN 0.187 nan 8.280 nan 0.000 0.497 147 F N 1.245 121.034 119.950 -0.268 0.000 2.095 147 F HA -0.115 4.398 4.527 -0.022 0.000 0.298 147 F C 2.609 178.155 175.800 -0.424 0.000 1.104 147 F CA 1.485 59.322 58.000 -0.271 0.000 1.232 147 F CB -0.957 37.986 39.000 -0.094 0.000 0.987 147 F HN 0.205 nan 8.300 nan 0.000 0.475 148 K N 0.425 120.443 120.400 -0.636 0.000 2.360 148 K HA -0.195 4.109 4.320 -0.027 0.000 0.201 148 K C 1.664 177.911 176.600 -0.588 0.000 1.046 148 K CA 1.407 56.912 56.287 -1.304 0.000 0.940 148 K CB 0.022 31.648 32.500 -1.456 0.000 0.748 148 K HN 0.414 nan 8.250 nan 0.000 0.465 149 E N -0.209 119.784 120.200 -0.345 0.000 2.045 149 E HA -0.051 4.283 4.350 -0.027 0.000 0.190 149 E C 1.819 178.317 176.600 -0.170 0.000 0.968 149 E CA 0.279 56.551 56.400 -0.214 0.000 0.813 149 E CB -0.022 29.592 29.700 -0.144 0.000 0.780 149 E HN 0.207 nan 8.360 nan 0.000 0.455 150 R N 0.394 120.780 120.500 -0.190 0.000 2.341 150 R HA -0.053 4.270 4.340 -0.027 0.000 0.213 150 R C 1.237 177.488 176.300 -0.082 0.000 1.082 150 R CA 0.668 56.687 56.100 -0.133 0.000 1.017 150 R CB -0.282 29.916 30.300 -0.170 0.000 0.860 150 R HN 0.372 nan 8.270 nan 0.000 0.473 151 G N 1.300 110.050 108.800 -0.083 0.000 2.166 151 G HA2 -0.329 3.615 3.960 -0.027 0.000 0.260 151 G HA3 -0.329 3.615 3.960 -0.027 0.000 0.260 151 G C 0.183 175.098 174.900 0.025 0.000 0.986 151 G CA 1.019 46.114 45.100 -0.008 0.000 0.683 151 G HN 0.500 nan 8.290 nan 0.000 0.527 152 T N -3.146 111.393 114.554 -0.025 0.000 2.932 152 T HA 0.870 5.204 4.350 -0.027 0.000 0.318 152 T C -0.166 174.337 174.700 -0.328 0.000 1.265 152 T CA 0.137 62.175 62.100 -0.103 0.000 1.036 152 T CB 2.303 71.116 68.868 -0.091 0.000 1.209 152 T HN 2.089 nan 8.240 nan 0.000 0.484 153 G N -0.240 108.218 108.800 -0.571 0.000 2.340 153 G HA2 0.526 4.470 3.960 -0.027 0.000 0.298 153 G HA3 0.526 4.470 3.960 -0.027 0.000 0.298 153 G C -1.582 172.769 174.900 -0.915 0.000 1.498 153 G CA -0.297 43.961 45.100 -1.403 0.000 0.847 153 G HN 1.155 nan 8.290 nan 0.000 0.594 154 S N -0.579 114.718 115.700 -0.671 0.000 2.736 154 S HA 0.592 5.045 4.470 -0.027 0.000 0.285 154 S C -1.317 173.429 174.600 0.243 0.000 1.163 154 S CA -0.551 57.589 58.200 -0.100 0.000 1.025 154 S CB 1.150 64.340 63.200 -0.017 0.000 1.030 154 S HN 1.506 nan 8.310 nan 0.000 0.486 155 L N 6.394 127.836 121.223 0.365 0.000 2.296 155 L HA 0.777 5.101 4.340 -0.027 0.000 0.286 155 L C -1.298 175.714 176.870 0.237 0.000 1.023 155 L CA -0.290 54.819 54.840 0.448 0.000 0.812 155 L CB 1.531 43.897 42.059 0.511 0.000 1.223 155 L HN 0.442 nan 8.230 nan 0.000 0.421 156 V N 7.057 127.117 119.914 0.243 0.000 2.357 156 V HA 0.419 4.523 4.120 -0.027 0.000 0.284 156 V C 0.187 176.373 176.094 0.154 0.000 1.018 156 V CA -0.402 61.988 62.300 0.150 0.000 0.841 156 V CB 1.260 33.239 31.823 0.259 0.000 0.991 156 V HN 0.629 nan 8.190 nan 0.000 0.437 157 I N 3.919 124.519 120.570 0.050 0.000 2.312 157 I HA 0.220 4.374 4.170 -0.027 0.000 0.291 157 I C 0.601 176.747 176.117 0.048 0.000 1.031 157 I CA 0.112 61.442 61.300 0.051 0.000 1.293 157 I CB 1.451 39.439 38.000 -0.019 0.000 1.403 157 I HN 0.519 nan 8.210 nan 0.000 0.484 158 T N 7.011 121.631 114.554 0.110 0.000 2.855 158 T HA 0.340 4.674 4.350 -0.027 0.000 0.290 158 T C 0.745 175.461 174.700 0.026 0.000 0.941 158 T CA -0.285 61.886 62.100 0.118 0.000 1.030 158 T CB 0.759 69.755 68.868 0.213 0.000 0.935 158 T HN 0.747 nan 8.240 nan 0.000 0.564 159 A N 3.331 126.138 122.820 -0.022 0.000 3.819 159 A HA 0.827 5.131 4.320 -0.027 0.000 0.178 159 A C 0.810 178.343 177.584 -0.084 0.000 1.817 159 A CA -0.158 51.831 52.037 -0.079 0.000 1.119 159 A CB -0.040 18.901 19.000 -0.098 0.000 1.166 159 A HN 0.780 nan 8.150 nan 0.000 0.392 160 S N -3.312 112.345 115.700 -0.072 0.000 2.769 160 S HA 0.170 4.624 4.470 -0.027 0.000 0.283 160 S C 0.344 174.952 174.600 0.013 0.000 0.936 160 S CA 0.250 58.414 58.200 -0.060 0.000 0.893 160 S CB -0.406 62.720 63.200 -0.124 0.000 1.125 160 S HN 1.259 nan 8.310 nan 0.000 0.464 161 M N 2.112 121.709 119.600 -0.005 0.000 2.460 161 M HA 0.112 4.575 4.480 -0.027 0.000 0.263 161 M C 1.248 177.584 176.300 0.060 0.000 1.071 161 M CA 2.031 57.378 55.300 0.078 0.000 1.096 161 M CB -0.569 31.967 32.600 -0.107 0.000 1.408 161 M HN 0.373 nan 8.290 nan 0.000 0.463 162 S N 1.052 116.717 115.700 -0.057 0.000 2.507 162 S HA 0.035 4.489 4.470 -0.027 0.000 0.235 162 S C 1.736 176.275 174.600 -0.100 0.000 0.988 162 S CA 1.004 59.167 58.200 -0.060 0.000 0.944 162 S CB -0.457 62.732 63.200 -0.018 0.000 0.762 162 S HN 0.814 nan 8.310 nan 0.000 0.526 163 G N -0.522 108.193 108.800 -0.142 0.000 2.985 163 G HA2 0.027 3.971 3.960 -0.027 0.000 0.209 163 G HA3 0.027 3.971 3.960 -0.027 0.000 0.209 163 G C 0.922 175.640 174.900 -0.304 0.000 1.165 163 G CA -0.017 44.933 45.100 -0.250 0.000 0.776 163 G HN 0.500 nan 8.290 nan 0.000 0.541 164 H N -0.468 118.564 119.070 -0.064 0.000 2.373 164 H HA 0.239 4.779 4.556 -0.028 0.000 0.290 164 H C 1.079 176.403 175.328 -0.007 0.000 0.989 164 H CA 0.541 56.568 56.048 -0.036 0.000 1.250 164 H CB 0.734 30.481 29.762 -0.024 0.000 1.477 164 H HN 0.318 nan 8.280 nan 0.000 0.551 165 I N -0.933 119.729 120.570 0.152 0.000 3.264 165 I HA 0.707 4.861 4.170 -0.027 0.000 0.309 165 I C -0.472 175.708 176.117 0.104 0.000 1.099 165 I CA -1.458 59.917 61.300 0.126 0.000 0.989 165 I CB 1.181 39.289 38.000 0.180 0.000 1.250 165 I HN -0.082 nan 8.210 nan 0.000 0.478 166 A N 2.197 125.093 122.820 0.127 0.000 2.271 166 A HA 0.586 4.889 4.320 -0.027 0.000 0.317 166 A C -0.409 177.288 177.584 0.188 0.000 1.245 166 A CA -0.551 51.566 52.037 0.134 0.000 0.857 166 A CB -0.402 18.678 19.000 0.134 0.000 1.175 166 A HN 0.766 nan 8.150 nan 0.000 0.512 167 N N 0.676 119.468 118.700 0.154 0.000 2.395 167 N HA 0.335 5.058 4.740 -0.027 0.000 0.246 167 N C -0.871 174.835 175.510 0.326 0.000 1.246 167 N CA 0.798 53.959 53.050 0.186 0.000 0.879 167 N CB 0.187 38.713 38.487 0.064 0.000 1.098 167 N HN 0.605 nan 8.380 nan 0.000 0.444 168 F N 2.181 122.280 119.950 0.248 0.000 2.565 168 F HA 0.479 4.990 4.527 -0.027 0.000 0.313 168 F C -1.938 174.082 175.800 0.368 0.000 1.091 168 F CA -2.053 56.102 58.000 0.258 0.000 0.915 168 F CB 2.366 41.501 39.000 0.224 0.000 1.208 168 F HN 0.409 nan 8.300 nan 0.000 0.453 169 P HA 0.044 nan 4.420 nan 0.000 0.261 169 P C -0.911 176.242 177.300 -0.244 0.000 1.268 169 P CA 0.288 62.876 63.100 -0.854 0.000 0.833 169 P CB 0.252 31.362 31.700 -0.983 0.000 1.231 170 Q N 0.909 120.718 119.800 0.013 0.000 2.364 170 Q HA 0.192 4.516 4.340 -0.027 0.000 0.267 170 Q C 0.141 176.187 176.000 0.078 0.000 0.999 170 Q CA 0.405 56.251 55.803 0.072 0.000 0.886 170 Q CB 0.177 29.020 28.738 0.173 0.000 1.243 170 Q HN 0.034 nan 8.270 nan 0.000 0.415 171 E N 2.550 122.791 120.200 0.067 0.000 2.134 171 E HA 0.101 4.435 4.350 -0.027 0.000 0.278 171 E C -0.529 176.129 176.600 0.097 0.000 0.959 171 E CA -0.349 56.104 56.400 0.088 0.000 0.783 171 E CB 1.143 30.889 29.700 0.078 0.000 1.095 171 E HN 0.719 nan 8.360 nan 0.000 0.399 172 Q N 0.893 120.762 119.800 0.116 0.000 2.781 172 Q HA 0.250 4.573 4.340 -0.027 0.000 0.316 172 Q C 0.094 176.181 176.000 0.146 0.000 0.768 172 Q CA -0.209 55.666 55.803 0.121 0.000 1.035 172 Q CB -0.125 28.667 28.738 0.089 0.000 1.466 172 Q HN 0.116 nan 8.270 nan 0.000 0.379 173 T N 0.690 115.340 114.554 0.159 0.000 2.720 173 T HA -0.247 4.087 4.350 -0.027 0.000 0.268 173 T C 2.020 176.782 174.700 0.102 0.000 1.037 173 T CA 2.496 64.698 62.100 0.170 0.000 1.144 173 T CB -0.112 68.903 68.868 0.246 0.000 0.864 173 T HN 0.682 nan 8.240 nan 0.000 0.444 174 S N 1.014 116.739 115.700 0.042 0.000 2.359 174 S HA -0.250 4.203 4.470 -0.027 0.000 0.223 174 S C 1.900 176.299 174.600 -0.336 0.000 1.039 174 S CA 1.567 59.458 58.200 -0.515 0.000 1.042 174 S CB -1.150 61.651 63.200 -0.664 0.000 0.915 174 S HN 0.581 nan 8.310 nan 0.000 0.439 175 Y N 3.770 123.933 120.300 -0.229 0.000 2.128 175 Y HA -0.162 4.372 4.550 -0.027 0.000 0.284 175 Y C 2.193 178.001 175.900 -0.154 0.000 1.154 175 Y CA 1.925 59.919 58.100 -0.176 0.000 1.149 175 Y CB -0.850 37.548 38.460 -0.103 0.000 0.976 175 Y HN 0.233 nan 8.280 nan 0.000 0.505 176 N N 0.076 118.743 118.700 -0.055 0.000 2.007 176 N HA -0.217 4.507 4.740 -0.027 0.000 0.197 176 N C 2.059 177.452 175.510 -0.194 0.000 1.050 176 N CA 2.122 55.099 53.050 -0.120 0.000 0.856 176 N CB -1.087 37.405 38.487 0.008 0.000 1.050 176 N HN 0.297 nan 8.380 nan 0.000 0.423 177 V N 1.732 121.561 119.914 -0.141 0.000 2.278 177 V HA -0.296 3.808 4.120 -0.027 0.000 0.251 177 V C 2.421 178.380 176.094 -0.224 0.000 1.062 177 V CA 2.015 64.233 62.300 -0.137 0.000 1.038 177 V CB -1.178 30.601 31.823 -0.072 0.000 0.646 177 V HN 0.387 nan 8.190 nan 0.000 0.447 178 A N -0.318 122.309 122.820 -0.323 0.000 1.873 178 A HA -0.254 4.049 4.320 -0.027 0.000 0.218 178 A C 2.299 179.704 177.584 -0.299 0.000 1.193 178 A CA 2.061 53.903 52.037 -0.325 0.000 0.629 178 A CB -0.513 18.268 19.000 -0.365 0.000 0.826 178 A HN 0.436 nan 8.150 nan 0.000 0.447 179 K N -0.240 119.927 120.400 -0.389 0.000 2.057 179 K HA -0.072 4.231 4.320 -0.027 0.000 0.207 179 K C 2.300 178.744 176.600 -0.261 0.000 1.049 179 K CA 1.323 57.400 56.287 -0.351 0.000 0.931 179 K CB -0.912 31.315 32.500 -0.456 0.000 0.714 179 K HN 0.476 nan 8.250 nan 0.000 0.440 180 A N 1.196 123.869 122.820 -0.244 0.000 1.892 180 A HA -0.142 4.162 4.320 -0.027 0.000 0.218 180 A C 2.518 180.006 177.584 -0.161 0.000 1.188 180 A CA 2.321 54.229 52.037 -0.215 0.000 0.631 180 A CB -1.275 17.624 19.000 -0.169 0.000 0.822 180 A HN 0.398 nan 8.150 nan 0.000 0.447 181 G N -1.014 107.700 108.800 -0.144 0.000 2.440 181 G HA2 -0.302 3.642 3.960 -0.027 0.000 0.218 181 G HA3 -0.302 3.642 3.960 -0.027 0.000 0.218 181 G C 1.583 176.421 174.900 -0.104 0.000 1.154 181 G CA 1.355 46.392 45.100 -0.106 0.000 0.767 181 G HN 0.545 nan 8.290 nan 0.000 0.552 182 C N 0.545 119.764 119.300 -0.134 0.000 2.440 182 C HA 0.057 4.500 4.460 -0.027 0.000 0.278 182 C C 2.780 177.701 174.990 -0.115 0.000 1.295 182 C CA -0.009 58.938 59.018 -0.119 0.000 1.738 182 C CB -0.796 26.869 27.740 -0.125 0.000 1.987 182 C HN 0.392 nan 8.230 nan 0.000 0.492 183 I N 0.389 120.878 120.570 -0.134 0.000 2.099 183 I HA -0.236 3.917 4.170 -0.027 0.000 0.239 183 I C 2.429 178.514 176.117 -0.053 0.000 1.066 183 I CA 2.011 63.234 61.300 -0.128 0.000 1.324 183 I CB -1.695 36.177 38.000 -0.214 0.000 1.037 183 I HN 0.547 nan 8.210 nan 0.000 0.401 184 H N 0.097 119.069 119.070 -0.163 0.000 2.462 184 H HA -0.121 4.419 4.556 -0.027 0.000 0.292 184 H C 2.387 177.623 175.328 -0.154 0.000 1.049 184 H CA 0.905 56.866 56.048 -0.145 0.000 1.334 184 H CB 0.287 29.972 29.762 -0.129 0.000 1.404 184 H HN 0.202 nan 8.280 nan 0.000 0.544 185 M N 0.343 119.873 119.600 -0.118 0.000 2.082 185 M HA -0.195 4.268 4.480 -0.027 0.000 0.258 185 M C 2.444 178.591 176.300 -0.255 0.000 1.069 185 M CA 1.921 57.099 55.300 -0.203 0.000 1.102 185 M CB -0.170 32.344 32.600 -0.143 0.000 1.336 185 M HN 0.336 nan 8.290 nan 0.000 0.404 186 A N -0.075 122.625 122.820 -0.201 0.000 2.019 186 A HA -0.187 4.117 4.320 -0.027 0.000 0.219 186 A C 2.140 179.585 177.584 -0.233 0.000 1.164 186 A CA 1.711 53.615 52.037 -0.222 0.000 0.644 186 A CB -0.696 18.201 19.000 -0.172 0.000 0.805 186 A HN 0.642 nan 8.150 nan 0.000 0.449 187 R N -1.065 119.317 120.500 -0.197 0.000 2.075 187 R HA -0.025 4.299 4.340 -0.027 0.000 0.226 187 R C 2.407 178.543 176.300 -0.274 0.000 1.114 187 R CA 1.358 57.357 56.100 -0.168 0.000 0.972 187 R CB -0.278 30.025 30.300 0.004 0.000 0.869 187 R HN 0.446 nan 8.270 nan 0.000 0.437 188 S N 0.258 115.710 115.700 -0.413 0.000 2.402 188 S HA 0.025 4.479 4.470 -0.027 0.000 0.229 188 S C 1.745 176.118 174.600 -0.378 0.000 1.021 188 S CA 0.729 58.681 58.200 -0.413 0.000 0.974 188 S CB 0.008 62.923 63.200 -0.474 0.000 0.800 188 S HN 0.284 nan 8.310 nan 0.000 0.484 189 L N 0.590 121.529 121.223 -0.474 0.000 2.270 189 L HA 0.117 4.441 4.340 -0.027 0.000 0.210 189 L C 2.725 179.229 176.870 -0.610 0.000 1.104 189 L CA 0.780 55.169 54.840 -0.751 0.000 0.804 189 L CB -0.570 40.845 42.059 -1.074 0.000 0.937 189 L HN 0.308 nan 8.230 nan 0.000 0.450 190 A N 0.735 123.326 122.820 -0.380 0.000 1.933 190 A HA -0.268 4.036 4.320 -0.027 0.000 0.218 190 A C 2.047 179.511 177.584 -0.199 0.000 1.175 190 A CA 2.292 54.184 52.037 -0.242 0.000 0.628 190 A CB -0.633 18.258 19.000 -0.183 0.000 0.814 190 A HN 0.462 nan 8.150 nan 0.000 0.444 191 N N -0.347 118.232 118.700 -0.202 0.000 2.109 191 N HA -0.162 4.561 4.740 -0.027 0.000 0.188 191 N C 1.798 177.242 175.510 -0.111 0.000 1.034 191 N CA 1.757 54.723 53.050 -0.140 0.000 0.846 191 N CB -0.338 38.071 38.487 -0.130 0.000 1.010 191 N HN 0.589 nan 8.380 nan 0.000 0.425 192 E N -1.112 119.001 120.200 -0.145 0.000 2.085 192 E HA -0.167 4.167 4.350 -0.027 0.000 0.194 192 E C 0.252 176.952 176.600 0.166 0.000 0.994 192 E CA 1.055 57.450 56.400 -0.009 0.000 0.801 192 E CB -0.105 29.562 29.700 -0.055 0.000 0.743 192 E HN 0.491 nan 8.360 nan 0.000 0.453 193 W N 1.878 122.974 121.300 -0.340 0.000 3.391 193 W HA 0.166 4.809 4.660 -0.029 0.000 0.372 193 W C 1.467 177.556 176.519 -0.716 0.000 1.171 193 W CA -0.364 56.465 57.345 -0.859 0.000 1.862 193 W CB -0.579 28.344 29.460 -0.894 0.000 1.048 193 W HN 0.206 nan 8.180 nan 0.000 0.726 194 R N -0.312 120.093 120.500 -0.158 0.000 2.211 194 R HA -0.159 4.165 4.340 -0.027 0.000 0.240 194 R C 0.663 176.906 176.300 -0.094 0.000 1.144 194 R CA 1.757 57.788 56.100 -0.114 0.000 0.992 194 R CB -0.448 29.815 30.300 -0.061 0.000 0.869 194 R HN -0.018 nan 8.270 nan 0.000 0.462 195 D N 0.146 120.500 120.400 -0.077 0.000 2.323 195 D HA -0.014 4.610 4.640 -0.027 0.000 0.209 195 D C 1.084 177.465 176.300 0.135 0.000 0.973 195 D CA 0.892 54.931 54.000 0.066 0.000 0.874 195 D CB 0.198 41.112 40.800 0.190 0.000 0.930 195 D HN 0.559 nan 8.370 nan 0.000 0.521 196 F N -1.778 118.180 119.950 0.014 0.000 2.912 196 F HA 0.628 5.137 4.527 -0.030 0.000 0.357 196 F C 0.047 175.809 175.800 -0.062 0.000 1.003 196 F CA -0.767 57.209 58.000 -0.039 0.000 1.132 196 F CB 0.466 39.417 39.000 -0.083 0.000 1.055 196 F HN -0.115 nan 8.300 nan 0.000 0.572 197 A N 1.167 123.824 122.820 -0.271 0.000 2.594 197 A HA 0.809 5.113 4.320 -0.027 0.000 0.295 197 A C -0.986 176.574 177.584 -0.040 0.000 1.071 197 A CA -0.960 51.013 52.037 -0.107 0.000 0.685 197 A CB 1.466 20.515 19.000 0.082 0.000 1.285 197 A HN 0.229 nan 8.150 nan 0.000 0.405 198 R N 0.190 120.672 120.500 -0.030 0.000 2.540 198 R HA 0.715 5.038 4.340 -0.027 0.000 0.287 198 R C -1.280 175.042 176.300 0.036 0.000 0.980 198 R CA -0.692 55.399 56.100 -0.015 0.000 0.966 198 R CB 1.967 32.253 30.300 -0.022 0.000 1.106 198 R HN 0.427 nan 8.270 nan 0.000 0.480 199 V N 2.485 122.383 119.914 -0.026 0.000 2.686 199 V HA 0.425 4.529 4.120 -0.027 0.000 0.306 199 V C -0.564 175.450 176.094 -0.133 0.000 1.065 199 V CA -0.952 61.314 62.300 -0.058 0.000 0.894 199 V CB 1.976 33.694 31.823 -0.175 0.000 1.004 199 V HN 0.802 nan 8.190 nan 0.000 0.424 200 N N 1.589 120.171 118.700 -0.197 0.000 2.416 200 N HA 0.641 5.365 4.740 -0.027 0.000 0.276 200 N C -1.127 174.121 175.510 -0.436 0.000 1.261 200 N CA -0.502 52.305 53.050 -0.405 0.000 0.790 200 N CB 2.657 40.685 38.487 -0.765 0.000 1.554 200 N HN 0.782 nan 8.380 nan 0.000 0.481 201 S N 0.081 115.522 115.700 -0.431 0.000 2.513 201 S HA 0.678 5.132 4.470 -0.027 0.000 0.299 201 S C -0.515 173.928 174.600 -0.261 0.000 1.087 201 S CA -0.742 57.293 58.200 -0.275 0.000 1.012 201 S CB 1.263 64.369 63.200 -0.156 0.000 1.044 201 S HN 0.419 nan 8.310 nan 0.000 0.485 202 I N 2.114 122.593 120.570 -0.153 0.000 2.378 202 I HA 0.335 4.489 4.170 -0.027 0.000 0.291 202 I C -0.258 175.835 176.117 -0.040 0.000 0.992 202 I CA -0.558 60.691 61.300 -0.084 0.000 1.154 202 I CB 2.142 40.051 38.000 -0.151 0.000 1.315 202 I HN 0.639 nan 8.210 nan 0.000 0.448 203 S N 7.526 123.223 115.700 -0.005 0.000 2.567 203 S HA 0.360 4.814 4.470 -0.027 0.000 0.262 203 S C -2.376 172.209 174.600 -0.026 0.000 1.237 203 S CA -1.233 56.980 58.200 0.022 0.000 1.093 203 S CB 0.406 63.700 63.200 0.157 0.000 1.095 203 S HN 0.339 nan 8.310 nan 0.000 0.489 204 P HA 0.300 nan 4.420 nan 0.000 0.272 204 P C 0.661 177.894 177.300 -0.113 0.000 1.240 204 P CA -0.093 62.974 63.100 -0.055 0.000 0.791 204 P CB 0.655 32.343 31.700 -0.021 0.000 0.978 205 G N -0.319 108.397 108.800 -0.140 0.000 3.134 205 G HA2 0.232 4.176 3.960 -0.027 0.000 0.158 205 G HA3 0.232 4.176 3.960 -0.027 0.000 0.158 205 G C -1.020 173.674 174.900 -0.342 0.000 1.334 205 G CA -0.195 44.725 45.100 -0.299 0.000 1.001 205 G HN 0.333 nan 8.290 nan 0.000 0.600 206 Y N 1.307 121.502 120.300 -0.176 0.000 2.640 206 Y HA 0.305 4.839 4.550 -0.027 0.000 0.355 206 Y C 0.186 176.078 175.900 -0.014 0.000 1.088 206 Y CA -0.593 57.419 58.100 -0.147 0.000 1.443 206 Y CB 0.110 38.482 38.460 -0.147 0.000 1.224 206 Y HN -0.075 nan 8.280 nan 0.000 0.516 207 I N 3.529 124.175 120.570 0.126 0.000 2.312 207 I HA 0.088 4.242 4.170 -0.027 0.000 0.290 207 I C 0.219 176.419 176.117 0.138 0.000 1.008 207 I CA -1.131 60.239 61.300 0.116 0.000 1.226 207 I CB 1.004 39.050 38.000 0.076 0.000 1.371 207 I HN 0.461 nan 8.210 nan 0.000 0.468 208 D N 5.568 126.055 120.400 0.145 0.000 2.346 208 D HA 0.035 4.659 4.640 -0.027 0.000 0.260 208 D C 0.809 177.172 176.300 0.105 0.000 1.252 208 D CA 0.165 54.249 54.000 0.140 0.000 0.895 208 D CB 1.007 41.888 40.800 0.136 0.000 1.097 208 D HN 0.661 nan 8.370 nan 0.000 0.489 209 T N 0.448 115.058 114.554 0.094 0.000 3.215 209 T HA 0.406 4.740 4.350 -0.027 0.000 0.271 209 T C 1.098 175.835 174.700 0.062 0.000 1.012 209 T CA -0.030 62.112 62.100 0.070 0.000 0.899 209 T CB 0.113 69.014 68.868 0.055 0.000 1.089 209 T HN 0.544 nan 8.240 nan 0.000 0.552 210 G N 1.415 110.261 108.800 0.078 0.000 2.203 210 G HA2 -0.153 3.791 3.960 -0.027 0.000 0.231 210 G HA3 -0.153 3.791 3.960 -0.027 0.000 0.231 210 G C 0.088 175.044 174.900 0.093 0.000 1.058 210 G CA 0.058 45.206 45.100 0.080 0.000 0.781 210 G HN 0.615 nan 8.290 nan 0.000 0.496 211 L N 0.353 121.643 121.223 0.111 0.000 3.524 211 L HA 0.171 4.495 4.340 -0.027 0.000 0.337 211 L C 1.988 178.990 176.870 0.221 0.000 1.330 211 L CA 0.509 55.435 54.840 0.144 0.000 0.966 211 L CB 0.357 42.400 42.059 -0.028 0.000 1.395 211 L HN 0.326 nan 8.230 nan 0.000 0.616 212 S N -2.163 113.648 115.700 0.186 0.000 2.481 212 S HA -0.101 4.353 4.470 -0.027 0.000 0.231 212 S C 1.165 175.848 174.600 0.139 0.000 0.996 212 S CA 0.733 59.029 58.200 0.161 0.000 0.942 212 S CB -0.104 63.177 63.200 0.135 0.000 0.768 212 S HN 0.385 nan 8.310 nan 0.000 0.520 213 D N 1.417 121.923 120.400 0.178 0.000 2.144 213 D HA -0.046 4.578 4.640 -0.027 0.000 0.199 213 D C 0.869 177.188 176.300 0.032 0.000 0.984 213 D CA 0.974 55.020 54.000 0.076 0.000 0.834 213 D CB -0.348 40.479 40.800 0.045 0.000 0.955 213 D HN 0.480 nan 8.370 nan 0.000 0.465 214 F N 0.871 120.824 119.950 0.004 0.000 2.805 214 F HA 0.026 4.537 4.527 -0.027 0.000 0.301 214 F C 0.712 176.503 175.800 -0.016 0.000 1.196 214 F CA 0.181 58.181 58.000 -0.000 0.000 1.439 214 F CB -0.010 39.000 39.000 0.017 0.000 1.117 214 F HN -0.312 nan 8.300 nan 0.000 0.581 215 V N 0.083 120.055 119.914 0.098 0.000 2.656 215 V HA 0.330 4.434 4.120 -0.027 0.000 0.307 215 V C -2.286 173.731 176.094 -0.128 0.000 1.051 215 V CA -2.432 59.852 62.300 -0.027 0.000 0.893 215 V CB 2.045 33.836 31.823 -0.054 0.000 0.999 215 V HN -0.219 nan 8.190 nan 0.000 0.426 216 P HA 0.101 nan 4.420 nan 0.000 0.261 216 P C 0.496 177.646 177.300 -0.251 0.000 1.203 216 P CA -0.075 62.911 63.100 -0.191 0.000 0.767 216 P CB 0.518 32.106 31.700 -0.186 0.000 0.785 217 K N 3.522 123.816 120.400 -0.176 0.000 2.293 217 K HA -0.220 4.083 4.320 -0.027 0.000 0.204 217 K C 1.209 177.690 176.600 -0.199 0.000 1.045 217 K CA 1.705 57.894 56.287 -0.164 0.000 0.933 217 K CB -0.171 32.274 32.500 -0.091 0.000 0.736 217 K HN 0.483 nan 8.250 nan 0.000 0.463 218 E N -1.455 118.624 120.200 -0.202 0.000 2.072 218 E HA -0.102 4.232 4.350 -0.027 0.000 0.190 218 E C 1.744 178.166 176.600 -0.297 0.000 0.982 218 E CA 1.573 57.859 56.400 -0.190 0.000 0.803 218 E CB -0.069 29.542 29.700 -0.149 0.000 0.755 218 E HN 0.298 nan 8.360 nan 0.000 0.453 219 T N 1.559 115.851 114.554 -0.437 0.000 2.788 219 T HA -0.168 4.165 4.350 -0.027 0.000 0.268 219 T C 1.869 175.890 174.700 -1.131 0.000 1.044 219 T CA 1.108 62.765 62.100 -0.739 0.000 1.139 219 T CB -0.160 68.183 68.868 -0.874 0.000 0.867 219 T HN 0.177 nan 8.240 nan 0.000 0.454 220 Q N 0.895 120.138 119.800 -0.929 0.000 2.050 220 Q HA -0.115 4.209 4.340 -0.027 0.000 0.202 220 Q C 2.622 178.131 176.000 -0.817 0.000 0.980 220 Q CA 1.184 56.423 55.803 -0.940 0.000 0.840 220 Q CB -0.231 28.165 28.738 -0.570 0.000 0.898 220 Q HN 0.588 nan 8.270 nan 0.000 0.424 221 Q N 0.226 119.783 119.800 -0.405 0.000 2.135 221 Q HA -0.197 4.127 4.340 -0.027 0.000 0.204 221 Q C 2.174 178.140 176.000 -0.057 0.000 0.981 221 Q CA 1.005 56.732 55.803 -0.127 0.000 0.856 221 Q CB -0.145 28.567 28.738 -0.043 0.000 0.902 221 Q HN 0.240 nan 8.270 nan 0.000 0.425 222 L N -0.187 120.966 121.223 -0.116 0.000 2.017 222 L HA -0.167 4.157 4.340 -0.027 0.000 0.208 222 L C 1.779 178.773 176.870 0.206 0.000 1.073 222 L CA 1.726 56.593 54.840 0.044 0.000 0.745 222 L CB -0.701 41.369 42.059 0.019 0.000 0.894 222 L HN 0.313 nan 8.230 nan 0.000 0.432 223 W N -0.209 121.026 121.300 -0.109 0.000 2.335 223 W HA -0.179 4.465 4.660 -0.027 0.000 0.311 223 W C 2.879 179.453 176.519 0.092 0.000 1.213 223 W CA 1.354 58.639 57.345 -0.100 0.000 1.274 223 W CB -1.524 27.558 29.460 -0.629 0.000 1.148 223 W HN 0.344 nan 8.180 nan 0.000 0.498 224 H N -0.157 119.071 119.070 0.263 0.000 2.387 224 H HA -0.109 4.431 4.556 -0.027 0.000 0.299 224 H C 2.296 177.725 175.328 0.169 0.000 1.099 224 H CA 1.846 58.008 56.048 0.189 0.000 1.315 224 H CB -1.215 28.614 29.762 0.112 0.000 1.380 224 H HN 0.115 nan 8.280 nan 0.000 0.513 225 S N -0.593 115.267 115.700 0.266 0.000 2.561 225 S HA -0.005 4.448 4.470 -0.027 0.000 0.225 225 S C 1.763 176.457 174.600 0.156 0.000 0.977 225 S CA 0.438 58.744 58.200 0.176 0.000 0.926 225 S CB -0.115 63.164 63.200 0.131 0.000 0.769 225 S HN 0.259 nan 8.310 nan 0.000 0.533 226 M N 0.472 120.207 119.600 0.225 0.000 2.333 226 M HA 0.464 4.927 4.480 -0.027 0.000 0.257 226 M C -0.544 175.842 176.300 0.143 0.000 1.078 226 M CA 0.171 55.555 55.300 0.139 0.000 1.005 226 M CB 0.535 33.266 32.600 0.218 0.000 1.444 226 M HN 0.200 nan 8.290 nan 0.000 0.496 227 I N 0.859 121.598 120.570 0.282 0.000 2.328 227 I HA 0.193 4.346 4.170 -0.027 0.000 0.287 227 I C -1.742 174.467 176.117 0.154 0.000 1.012 227 I CA -1.964 59.511 61.300 0.291 0.000 1.195 227 I CB 1.366 39.596 38.000 0.385 0.000 1.350 227 I HN -0.123 nan 8.210 nan 0.000 0.464 228 P HA -0.195 nan 4.420 nan 0.000 0.216 228 P C 1.526 178.861 177.300 0.057 0.000 1.157 228 P CA 1.719 64.852 63.100 0.054 0.000 0.880 228 P CB 0.105 31.822 31.700 0.029 0.000 0.791 229 M N -2.400 117.240 119.600 0.065 0.000 2.700 229 M HA 0.079 4.543 4.480 -0.027 0.000 0.249 229 M C 1.205 177.531 176.300 0.043 0.000 1.082 229 M CA 1.161 56.489 55.300 0.047 0.000 1.077 229 M CB -0.929 31.698 32.600 0.045 0.000 1.477 229 M HN 0.069 nan 8.290 nan 0.000 0.529 230 G N 2.641 111.483 108.800 0.071 0.000 2.203 230 G HA2 -0.306 3.638 3.960 -0.027 0.000 0.263 230 G HA3 -0.306 3.638 3.960 -0.027 0.000 0.263 230 G C 0.046 174.912 174.900 -0.056 0.000 1.012 230 G CA 1.053 46.185 45.100 0.054 0.000 0.749 230 G HN 0.619 nan 8.290 nan 0.000 0.512 231 R N -1.843 118.635 120.500 -0.037 0.000 2.747 231 R HA 0.678 5.002 4.340 -0.027 0.000 0.272 231 R C -1.313 175.006 176.300 0.032 0.000 1.032 231 R CA -1.011 54.985 56.100 -0.174 0.000 0.896 231 R CB 0.537 30.764 30.300 -0.121 0.000 1.253 231 R HN -0.025 nan 8.270 nan 0.000 0.461 232 D N -0.198 120.236 120.400 0.056 0.000 2.312 232 D HA 0.330 4.954 4.640 -0.027 0.000 0.248 232 D C 0.209 176.579 176.300 0.117 0.000 1.086 232 D CA -0.084 54.026 54.000 0.185 0.000 0.948 232 D CB 1.409 42.354 40.800 0.242 0.000 1.162 232 D HN 0.653 nan 8.370 nan 0.000 0.446 233 G N -0.245 108.628 108.800 0.122 0.000 2.580 233 G HA2 0.550 4.494 3.960 -0.027 0.000 0.278 233 G HA3 0.550 4.494 3.960 -0.027 0.000 0.278 233 G C -0.547 174.402 174.900 0.081 0.000 1.212 233 G CA -0.516 44.634 45.100 0.082 0.000 0.939 233 G HN 0.351 nan 8.290 nan 0.000 0.513 234 L N 0.280 121.543 121.223 0.067 0.000 2.385 234 L HA 0.391 4.715 4.340 -0.027 0.000 0.273 234 L C 1.453 178.366 176.870 0.072 0.000 0.990 234 L CA -1.002 53.879 54.840 0.068 0.000 0.821 234 L CB 2.057 44.150 42.059 0.058 0.000 1.279 234 L HN 0.679 nan 8.230 nan 0.000 0.412 235 A N 3.105 125.974 122.820 0.081 0.000 2.054 235 A HA -0.241 4.063 4.320 -0.027 0.000 0.223 235 A C 2.029 179.675 177.584 0.104 0.000 1.169 235 A CA 2.181 54.278 52.037 0.100 0.000 0.655 235 A CB -0.513 18.545 19.000 0.097 0.000 0.812 235 A HN 0.903 nan 8.150 nan 0.000 0.462 236 K N -0.162 120.288 120.400 0.083 0.000 2.283 236 K HA -0.093 4.210 4.320 -0.027 0.000 0.202 236 K C 1.091 177.733 176.600 0.070 0.000 1.048 236 K CA 1.334 57.668 56.287 0.079 0.000 0.948 236 K CB -0.249 32.291 32.500 0.066 0.000 0.742 236 K HN 0.611 nan 8.250 nan 0.000 0.458 237 E N 0.933 121.168 120.200 0.059 0.000 2.511 237 E HA 0.016 4.350 4.350 -0.027 0.000 0.196 237 E C 1.429 178.048 176.600 0.030 0.000 1.066 237 E CA 0.307 56.730 56.400 0.039 0.000 0.871 237 E CB 0.013 29.732 29.700 0.031 0.000 0.863 237 E HN 0.367 nan 8.360 nan 0.000 0.520 238 L N 0.697 121.956 121.223 0.060 0.000 2.575 238 L HA 0.044 4.368 4.340 -0.027 0.000 0.228 238 L C 2.338 179.274 176.870 0.111 0.000 1.075 238 L CA 0.079 54.941 54.840 0.037 0.000 0.867 238 L CB -0.075 42.033 42.059 0.082 0.000 1.097 238 L HN 0.045 nan 8.230 nan 0.000 0.485 239 K N 0.886 121.394 120.400 0.181 0.000 2.074 239 K HA -0.142 4.161 4.320 -0.027 0.000 0.209 239 K C 1.926 178.623 176.600 0.162 0.000 1.048 239 K CA 1.762 58.183 56.287 0.223 0.000 0.926 239 K CB -0.897 31.683 32.500 0.133 0.000 0.713 239 K HN 0.205 nan 8.250 nan 0.000 0.444 240 G N 1.346 110.195 108.800 0.083 0.000 2.440 240 G HA2 -0.258 3.685 3.960 -0.027 0.000 0.218 240 G HA3 -0.258 3.685 3.960 -0.027 0.000 0.218 240 G C 1.760 176.690 174.900 0.051 0.000 1.154 240 G CA 1.254 46.386 45.100 0.053 0.000 0.767 240 G HN 0.509 nan 8.290 nan 0.000 0.552 241 A N 0.087 122.906 122.820 -0.002 0.000 1.873 241 A HA 0.049 4.353 4.320 -0.027 0.000 0.215 241 A C 2.189 179.847 177.584 0.124 0.000 1.186 241 A CA 1.455 53.469 52.037 -0.037 0.000 0.616 241 A CB -0.705 18.240 19.000 -0.093 0.000 0.823 241 A HN 0.443 nan 8.150 nan 0.000 0.442 242 Y N -0.286 120.132 120.300 0.196 0.000 2.097 242 Y HA -0.233 4.300 4.550 -0.028 0.000 0.282 242 Y C 2.642 178.634 175.900 0.154 0.000 1.152 242 Y CA 1.441 59.665 58.100 0.206 0.000 1.136 242 Y CB -0.384 38.144 38.460 0.113 0.000 0.975 242 Y HN 0.120 nan 8.280 nan 0.000 0.498 243 V N -0.747 119.321 119.914 0.256 0.000 2.407 243 V HA -0.327 3.776 4.120 -0.027 0.000 0.248 243 V C 1.936 178.075 176.094 0.075 0.000 1.055 243 V CA 1.949 64.327 62.300 0.130 0.000 1.049 243 V CB -0.886 30.985 31.823 0.081 0.000 0.662 243 V HN 0.501 nan 8.190 nan 0.000 0.455 244 Y N 0.499 120.761 120.300 -0.063 0.000 2.097 244 Y HA -0.270 4.265 4.550 -0.025 0.000 0.282 244 Y C 2.125 177.910 175.900 -0.192 0.000 1.152 244 Y CA 1.938 59.913 58.100 -0.208 0.000 1.136 244 Y CB -0.445 37.758 38.460 -0.429 0.000 0.975 244 Y HN 0.248 nan 8.280 nan 0.000 0.498 245 F N -0.031 119.917 119.950 -0.003 0.000 2.206 245 F HA 0.031 4.541 4.527 -0.028 0.000 0.298 245 F C 2.523 178.287 175.800 -0.061 0.000 1.090 245 F CA 1.046 59.004 58.000 -0.069 0.000 1.323 245 F CB -1.079 37.985 39.000 0.106 0.000 1.028 245 F HN 0.146 nan 8.300 nan 0.000 0.492 246 A N -0.657 122.270 122.820 0.178 0.000 2.206 246 A HA 0.121 4.424 4.320 -0.027 0.000 0.211 246 A C 1.343 178.944 177.584 0.029 0.000 1.158 246 A CA 0.761 52.867 52.037 0.114 0.000 0.761 246 A CB -0.791 18.288 19.000 0.130 0.000 0.801 246 A HN 0.318 nan 8.150 nan 0.000 0.473 247 S N -1.474 114.207 115.700 -0.031 0.000 2.776 247 S HA 0.452 4.905 4.470 -0.027 0.000 0.306 247 S C -0.171 174.383 174.600 -0.077 0.000 1.114 247 S CA -0.299 57.872 58.200 -0.047 0.000 0.973 247 S CB 0.809 63.980 63.200 -0.048 0.000 1.250 247 S HN 0.028 nan 8.310 nan 0.000 0.549 248 D N 0.310 120.688 120.400 -0.037 0.000 2.323 248 D HA 0.425 5.049 4.640 -0.027 0.000 0.239 248 D C 1.169 177.442 176.300 -0.044 0.000 1.129 248 D CA 0.420 54.408 54.000 -0.018 0.000 0.865 248 D CB -0.102 40.736 40.800 0.064 0.000 0.913 248 D HN 0.613 nan 8.370 nan 0.000 0.517 249 A N -0.067 122.676 122.820 -0.127 0.000 2.275 249 A HA 0.164 4.468 4.320 -0.027 0.000 0.212 249 A C 1.021 178.429 177.584 -0.293 0.000 1.201 249 A CA 0.055 52.002 52.037 -0.151 0.000 0.843 249 A CB 0.188 19.103 19.000 -0.142 0.000 0.873 249 A HN 0.129 nan 8.150 nan 0.000 0.492 250 S N -1.423 114.075 115.700 -0.337 0.000 2.701 250 S HA 0.099 4.552 4.470 -0.027 0.000 0.228 250 S C 0.581 175.135 174.600 -0.076 0.000 0.948 250 S CA 0.368 58.379 58.200 -0.315 0.000 1.129 250 S CB -0.825 61.901 63.200 -0.791 0.000 1.352 250 S HN 0.414 nan 8.310 nan 0.000 0.446 251 T N -2.392 112.158 114.554 -0.008 0.000 3.160 251 T HA 0.052 4.386 4.350 -0.027 0.000 0.257 251 T C 0.602 175.388 174.700 0.144 0.000 1.147 251 T CA 0.555 62.681 62.100 0.042 0.000 1.064 251 T CB -0.554 68.332 68.868 0.030 0.000 0.949 251 T HN 0.555 nan 8.240 nan 0.000 0.526 252 Y N 2.353 122.654 120.300 0.002 0.000 2.641 252 Y HA 0.313 4.849 4.550 -0.022 0.000 0.248 252 Y C 0.434 176.362 175.900 0.046 0.000 1.170 252 Y CA -1.042 57.069 58.100 0.018 0.000 1.201 252 Y CB 0.462 38.934 38.460 0.020 0.000 1.232 252 Y HN 0.282 nan 8.280 nan 0.000 0.537 253 T N -1.136 113.451 114.554 0.054 0.000 2.801 253 T HA 0.508 4.842 4.350 -0.027 0.000 0.306 253 T C -0.300 174.424 174.700 0.040 0.000 1.020 253 T CA -0.476 61.667 62.100 0.071 0.000 0.948 253 T CB 1.187 70.212 68.868 0.262 0.000 0.962 253 T HN 0.134 nan 8.240 nan 0.000 0.465 254 T N 1.784 116.306 114.554 -0.054 0.000 2.952 254 T HA 0.594 4.927 4.350 -0.027 0.000 0.305 254 T C 0.966 175.613 174.700 -0.088 0.000 1.064 254 T CA 0.611 62.670 62.100 -0.069 0.000 1.008 254 T CB 0.707 69.513 68.868 -0.105 0.000 1.078 254 T HN 1.740 nan 8.240 nan 0.000 0.459 255 G N 2.216 110.957 108.800 -0.099 0.000 2.132 255 G HA2 0.097 4.041 3.960 -0.027 0.000 0.234 255 G HA3 0.097 4.041 3.960 -0.027 0.000 0.234 255 G C 0.250 175.110 174.900 -0.066 0.000 0.989 255 G CA 0.132 45.171 45.100 -0.101 0.000 0.676 255 G HN 1.283 nan 8.290 nan 0.000 0.522 256 A N -0.646 122.143 122.820 -0.051 0.000 2.294 256 A HA 0.776 5.080 4.320 -0.027 0.000 0.330 256 A C -0.288 177.255 177.584 -0.069 0.000 1.133 256 A CA 0.242 52.277 52.037 -0.003 0.000 0.836 256 A CB 1.347 20.422 19.000 0.125 0.000 1.190 256 A HN 0.544 nan 8.150 nan 0.000 0.492 257 D N -0.220 120.180 120.400 -0.001 0.000 2.646 257 D HA 0.516 5.139 4.640 -0.027 0.000 0.245 257 D C -1.672 174.670 176.300 0.069 0.000 1.099 257 D CA -0.212 53.785 54.000 -0.006 0.000 0.849 257 D CB 1.497 42.325 40.800 0.046 0.000 1.448 257 D HN 0.309 nan 8.370 nan 0.000 0.489 258 L N 4.476 125.750 121.223 0.083 0.000 2.343 258 L HA 0.513 4.836 4.340 -0.027 0.000 0.278 258 L C -1.559 175.326 176.870 0.026 0.000 0.996 258 L CA -0.520 54.381 54.840 0.101 0.000 0.831 258 L CB 1.242 43.444 42.059 0.238 0.000 1.232 258 L HN 0.512 nan 8.230 nan 0.000 0.413 259 L N 5.980 127.181 121.223 -0.035 0.000 2.331 259 L HA 0.389 4.713 4.340 -0.027 0.000 0.278 259 L C -0.431 176.402 176.870 -0.063 0.000 1.106 259 L CA -0.149 54.638 54.840 -0.089 0.000 0.824 259 L CB 0.820 42.761 42.059 -0.196 0.000 1.142 259 L HN 0.479 nan 8.230 nan 0.000 0.443 260 I N 3.446 123.982 120.570 -0.056 0.000 2.750 260 I HA 0.167 4.320 4.170 -0.027 0.000 0.279 260 I C -0.216 175.880 176.117 -0.034 0.000 1.206 260 I CA -0.409 60.866 61.300 -0.042 0.000 1.101 260 I CB 0.543 38.516 38.000 -0.045 0.000 1.431 260 I HN 0.561 nan 8.210 nan 0.000 0.551 261 D N 1.223 121.611 120.400 -0.020 0.000 2.599 261 D HA 0.214 4.838 4.640 -0.027 0.000 0.249 261 D C 1.273 177.617 176.300 0.074 0.000 1.313 261 D CA -0.007 53.996 54.000 0.007 0.000 0.815 261 D CB 0.563 41.367 40.800 0.006 0.000 1.077 261 D HN 0.531 nan 8.370 nan 0.000 0.492 262 G N 0.149 108.981 108.800 0.053 0.000 2.186 262 G HA2 -0.149 3.795 3.960 -0.027 0.000 0.266 262 G HA3 -0.149 3.795 3.960 -0.027 0.000 0.266 262 G C 1.218 176.162 174.900 0.074 0.000 0.982 262 G CA 0.636 45.778 45.100 0.069 0.000 0.670 262 G HN 1.519 nan 8.290 nan 0.000 0.533 263 G N -2.114 106.725 108.800 0.065 0.000 2.163 263 G HA2 -0.201 3.743 3.960 -0.027 0.000 0.213 263 G HA3 -0.201 3.743 3.960 -0.027 0.000 0.213 263 G C 0.781 175.715 174.900 0.057 0.000 0.991 263 G CA 1.100 46.225 45.100 0.042 0.000 0.653 263 G HN 1.327 nan 8.290 nan 0.000 0.518 264 Y N 2.223 122.520 120.300 -0.004 0.000 2.114 264 Y HA -0.230 4.303 4.550 -0.028 0.000 0.282 264 Y C 3.075 178.963 175.900 -0.020 0.000 1.165 264 Y CA 3.505 61.608 58.100 0.006 0.000 1.148 264 Y CB -0.136 38.320 38.460 -0.007 0.000 0.972 264 Y HN 0.472 nan 8.280 nan 0.000 0.504 265 T N -4.251 110.343 114.554 0.066 0.000 3.035 265 T HA -0.106 4.227 4.350 -0.027 0.000 0.268 265 T C 1.729 176.386 174.700 -0.071 0.000 1.109 265 T CA 1.254 63.344 62.100 -0.017 0.000 1.119 265 T CB -0.738 68.094 68.868 -0.060 0.000 0.900 265 T HN 0.281 nan 8.240 nan 0.000 0.503 266 T N 1.664 116.176 114.554 -0.069 0.000 2.759 266 T HA -0.022 4.311 4.350 -0.027 0.000 0.269 266 T C 1.212 175.865 174.700 -0.079 0.000 1.042 266 T CA 1.062 63.124 62.100 -0.064 0.000 1.140 266 T CB -0.103 68.737 68.868 -0.047 0.000 0.864 266 T HN 0.525 nan 8.240 nan 0.000 0.455 267 R N 0.000 120.427 120.500 -0.121 0.000 2.786 267 R HA 0.000 4.324 4.340 -0.027 0.000 0.208 267 R CA 0.000 56.026 56.100 -0.123 0.000 0.921 267 R CB 0.000 30.209 30.300 -0.151 0.000 0.687 267 R HN 0.000 nan 8.270 nan 0.000 0.535