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 3m6s_1_G DATA FIRST_RESID 1 DATA SEQUENCE DTLCIGYHAN NSTDTVDTVL EKNVTVTHSV NLLEDKHNGK LcKLRGVAPL DATA SEQUENCE HLGKcNIAGW ILGNPEcESL STASSWSYIV ETSSSDNGTc YPGDFIDYEE DATA SEQUENCE LREQLSSVSS FERFEIFPKT SSWPNHDSNK GVTAAcPHAG AKSFYKNLIW DATA SEQUENCE LVKKGNSYPK LSKSYINDKG KEVLVLWGIH HPSTSADQQS LYQNADAYVF DATA SEQUENCE VGTSKYSKKF KPEIAIRPKV RDQEGRMNYY WTLVEPGDKI TFEATGNLVV DATA SEQUENCE PRYAFAMERN AGSGIIISDT PVHDcNTTcQ TPKGAINTSL PFQNIHPITI DATA SEQUENCE GKcPKYVKST KLRLATGLRN VP 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.299 176.300 -0.001 0.000 2.045 1 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 1 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 2 T N -1.029 113.524 114.554 -0.002 0.000 2.807 2 T HA 0.644 4.994 4.350 0.000 0.000 0.279 2 T C -0.482 174.216 174.700 -0.003 0.000 0.993 2 T CA -0.909 61.189 62.100 -0.003 0.000 0.970 2 T CB 1.018 69.883 68.868 -0.005 0.000 0.950 2 T HN 0.542 nan 8.240 nan 0.000 0.441 3 L N 2.834 124.056 121.223 -0.002 0.000 2.341 3 L HA 0.652 4.992 4.340 0.000 0.000 0.278 3 L C -0.966 175.903 176.870 -0.001 0.000 1.005 3 L CA -0.773 54.067 54.840 -0.001 0.000 0.818 3 L CB 1.318 43.378 42.059 0.002 0.000 1.259 3 L HN 0.911 nan 8.230 nan 0.000 0.418 4 C N 4.774 124.072 119.300 -0.004 0.000 2.507 4 C HA 0.591 5.051 4.460 0.000 0.000 0.319 4 C C 0.028 175.017 174.990 -0.003 0.000 1.208 4 C CA -0.949 58.065 59.018 -0.007 0.000 1.619 4 C CB 1.490 29.219 27.740 -0.018 0.000 2.230 4 C HN 0.459 nan 8.230 nan 0.000 0.492 5 I N 2.554 123.126 120.570 0.004 0.000 2.428 5 I HA 0.733 4.903 4.170 0.000 0.000 0.296 5 I C 0.661 176.783 176.117 0.007 0.000 0.985 5 I CA 0.483 61.794 61.300 0.019 0.000 1.260 5 I CB 0.677 38.700 38.000 0.039 0.000 1.389 5 I HN 0.952 nan 8.210 nan 0.000 0.484 6 G N 5.108 113.916 108.800 0.013 0.000 2.634 6 G HA2 0.707 4.667 3.960 0.000 0.000 0.309 6 G HA3 0.707 4.667 3.960 0.000 0.000 0.309 6 G C -2.046 172.886 174.900 0.053 0.000 1.299 6 G CA -0.460 44.592 45.100 -0.081 0.000 0.798 6 G HN 0.547 nan 8.290 nan 0.000 0.490 7 Y N -2.237 118.088 120.300 0.042 0.000 2.609 7 Y HA 0.737 5.287 4.550 0.000 0.000 0.336 7 Y C -0.423 175.532 175.900 0.092 0.000 1.129 7 Y CA -1.562 56.579 58.100 0.068 0.000 1.040 7 Y CB 0.675 39.170 38.460 0.057 0.000 1.310 7 Y HN 0.823 nan 8.280 nan 0.000 0.460 8 H N 1.442 120.643 119.070 0.219 0.000 2.948 8 H HA 0.593 5.149 4.556 0.000 0.000 0.351 8 H C -0.771 174.652 175.328 0.158 0.000 1.079 8 H CA 0.800 56.933 56.048 0.141 0.000 1.407 8 H CB 0.655 30.504 29.762 0.146 0.000 1.373 8 H HN 1.022 nan 8.280 nan 0.000 0.605 9 A N 4.238 126.777 122.820 -0.469 0.000 2.515 9 A HA 0.591 4.911 4.320 0.000 0.000 0.296 9 A C -0.927 176.285 177.584 -0.620 0.000 1.094 9 A CA -0.370 51.429 52.037 -0.396 0.000 0.718 9 A CB 1.516 20.420 19.000 -0.161 0.000 1.307 9 A HN 1.006 nan 8.150 nan 0.000 0.408 10 N N -0.182 118.311 118.700 -0.345 0.000 3.344 10 N HA 0.210 4.950 4.740 0.000 0.000 0.296 10 N C 0.156 175.602 175.510 -0.108 0.000 1.571 10 N CA -0.563 52.355 53.050 -0.221 0.000 0.844 10 N CB -0.186 38.215 38.487 -0.145 0.000 1.718 10 N HN 0.251 nan 8.380 nan 0.000 0.589 11 N N 0.021 118.684 118.700 -0.063 0.000 2.069 11 N HA -0.162 4.578 4.740 0.000 0.000 0.196 11 N C 0.039 175.520 175.510 -0.049 0.000 1.024 11 N CA 1.378 54.402 53.050 -0.043 0.000 0.869 11 N CB -0.619 37.855 38.487 -0.023 0.000 1.035 11 N HN 0.623 nan 8.380 nan 0.000 0.434 12 S N -0.888 114.773 115.700 -0.066 0.000 2.571 12 S HA -0.032 4.439 4.470 0.000 0.000 0.298 12 S C 1.048 175.621 174.600 -0.045 0.000 1.280 12 S CA 0.841 59.003 58.200 -0.064 0.000 1.052 12 S CB 0.289 63.428 63.200 -0.103 0.000 0.799 12 S HN 0.540 nan 8.310 nan 0.000 0.501 13 T N 0.458 114.992 114.554 -0.032 0.000 3.043 13 T HA 0.227 4.578 4.350 0.000 0.000 0.272 13 T C -0.356 174.333 174.700 -0.017 0.000 0.990 13 T CA -0.590 61.497 62.100 -0.023 0.000 0.897 13 T CB -0.116 68.741 68.868 -0.017 0.000 1.111 13 T HN 0.533 nan 8.240 nan 0.000 0.529 14 D N 4.183 124.571 120.400 -0.018 0.000 2.525 14 D HA 0.201 4.842 4.640 0.000 0.000 0.235 14 D C 0.581 176.876 176.300 -0.008 0.000 1.137 14 D CA 0.772 54.766 54.000 -0.010 0.000 0.868 14 D CB 1.063 41.859 40.800 -0.007 0.000 1.180 14 D HN 0.549 nan 8.370 nan 0.000 0.465 15 T N -1.848 112.703 114.554 -0.005 0.000 2.885 15 T HA 0.650 5.000 4.350 0.000 0.000 0.285 15 T C 0.084 174.783 174.700 -0.001 0.000 1.019 15 T CA -0.957 61.141 62.100 -0.004 0.000 1.010 15 T CB 1.648 70.512 68.868 -0.006 0.000 1.022 15 T HN 0.242 nan 8.240 nan 0.000 0.466 16 V N -1.215 118.699 119.914 -0.001 0.000 3.074 16 V HA 0.788 4.908 4.120 0.000 0.000 0.314 16 V C -1.359 174.732 176.094 -0.005 0.000 1.117 16 V CA -1.064 61.236 62.300 -0.000 0.000 1.014 16 V CB 2.052 33.878 31.823 0.005 0.000 1.057 16 V HN 0.886 nan 8.190 nan 0.000 0.438 17 D N 1.587 121.983 120.400 -0.007 0.000 2.217 17 D HA 0.721 5.361 4.640 0.000 0.000 0.248 17 D C 0.139 176.433 176.300 -0.009 0.000 1.008 17 D CA 0.144 54.138 54.000 -0.010 0.000 0.914 17 D CB 2.021 42.812 40.800 -0.015 0.000 1.182 17 D HN 1.111 nan 8.370 nan 0.000 0.451 18 T N -3.352 111.195 114.554 -0.010 0.000 2.907 18 T HA 0.349 4.699 4.350 0.000 0.000 0.290 18 T C 1.335 176.027 174.700 -0.012 0.000 1.066 18 T CA -0.551 61.542 62.100 -0.010 0.000 1.012 18 T CB 0.988 69.850 68.868 -0.010 0.000 1.184 18 T HN 0.083 nan 8.240 nan 0.000 0.522 19 V N 0.207 120.114 119.914 -0.012 0.000 2.469 19 V HA -0.009 4.111 4.120 0.000 0.000 0.251 19 V C 2.029 178.116 176.094 -0.012 0.000 1.064 19 V CA 1.458 63.751 62.300 -0.013 0.000 1.066 19 V CB -1.358 30.458 31.823 -0.012 0.000 0.667 19 V HN 0.784 nan 8.190 nan 0.000 0.461 20 L N -0.542 120.674 121.223 -0.011 0.000 2.416 20 L HA 0.404 4.744 4.340 0.000 0.000 0.216 20 L C 1.138 178.002 176.870 -0.010 0.000 1.098 20 L CA 0.584 55.418 54.840 -0.010 0.000 0.840 20 L CB 0.055 42.108 42.059 -0.010 0.000 0.981 20 L HN 0.455 nan 8.230 nan 0.000 0.462 21 E N 0.152 120.346 120.200 -0.010 0.000 2.321 21 E HA 0.332 4.683 4.350 0.000 0.000 0.278 21 E C -1.177 175.417 176.600 -0.010 0.000 0.902 21 E CA -0.618 55.776 56.400 -0.010 0.000 0.758 21 E CB 1.984 31.678 29.700 -0.010 0.000 1.213 21 E HN -0.064 nan 8.360 nan 0.000 0.426 22 K N 2.110 122.504 120.400 -0.010 0.000 2.110 22 K HA 0.322 4.642 4.320 0.000 0.000 0.263 22 K C -0.406 176.188 176.600 -0.009 0.000 0.975 22 K CA -0.663 55.618 56.287 -0.011 0.000 0.895 22 K CB 0.784 33.278 32.500 -0.011 0.000 1.060 22 K HN 0.538 nan 8.250 nan 0.000 0.448 23 N N 0.693 119.387 118.700 -0.009 0.000 2.746 23 N HA -0.151 4.589 4.740 0.000 0.000 0.250 23 N C -1.552 173.953 175.510 -0.007 0.000 1.055 23 N CA 0.261 53.306 53.050 -0.008 0.000 0.699 23 N CB -0.877 37.605 38.487 -0.008 0.000 0.919 23 N HN 0.244 nan 8.380 nan 0.000 0.548 24 V N 1.157 121.067 119.914 -0.007 0.000 2.406 24 V HA 0.301 4.421 4.120 0.000 0.000 0.272 24 V C 0.865 176.955 176.094 -0.006 0.000 1.043 24 V CA -0.438 61.858 62.300 -0.007 0.000 0.915 24 V CB 1.525 33.344 31.823 -0.008 0.000 0.988 24 V HN 0.299 nan 8.190 nan 0.000 0.466 25 T N 5.579 120.129 114.554 -0.007 0.000 2.814 25 T HA 0.430 4.780 4.350 0.000 0.000 0.297 25 T C 0.029 174.724 174.700 -0.008 0.000 0.956 25 T CA -0.173 61.922 62.100 -0.009 0.000 1.123 25 T CB 0.944 69.805 68.868 -0.012 0.000 0.902 25 T HN 0.707 nan 8.240 nan 0.000 0.528 26 V N 0.823 120.732 119.914 -0.008 0.000 2.960 26 V HA 0.660 4.780 4.120 0.000 0.000 0.315 26 V C 1.241 177.321 176.094 -0.023 0.000 1.087 26 V CA -0.547 61.753 62.300 0.000 0.000 0.982 26 V CB 1.368 33.201 31.823 0.017 0.000 1.039 26 V HN 0.854 nan 8.190 nan 0.000 0.437 27 T N -0.838 113.710 114.554 -0.010 0.000 2.942 27 T HA 0.123 4.474 4.350 0.000 0.000 0.265 27 T C 0.550 175.017 174.700 -0.388 0.000 1.062 27 T CA 1.413 63.440 62.100 -0.121 0.000 1.139 27 T CB -0.512 68.399 68.868 0.073 0.000 0.883 27 T HN 0.899 nan 8.240 nan 0.000 0.468 28 H N -0.337 118.769 119.070 0.060 0.000 3.016 28 H HA 0.722 5.278 4.556 0.000 0.000 0.362 28 H C -1.031 174.313 175.328 0.026 0.000 1.233 28 H CA -0.417 55.657 56.048 0.042 0.000 1.124 28 H CB 2.239 32.023 29.762 0.036 0.000 1.850 28 H HN 0.312 nan 8.280 nan 0.000 0.549 29 S N 1.283 117.073 115.700 0.149 0.000 2.580 29 S HA 0.503 4.973 4.470 0.000 0.000 0.281 29 S C -2.129 172.510 174.600 0.065 0.000 1.129 29 S CA -0.643 57.605 58.200 0.080 0.000 0.862 29 S CB 1.309 64.538 63.200 0.048 0.000 1.090 29 S HN 0.602 nan 8.310 nan 0.000 0.451 30 V N 3.142 123.085 119.914 0.048 0.000 2.760 30 V HA 0.689 4.809 4.120 0.000 0.000 0.309 30 V C -0.913 175.203 176.094 0.037 0.000 1.077 30 V CA -0.706 61.618 62.300 0.039 0.000 0.910 30 V CB 2.033 33.876 31.823 0.033 0.000 1.008 30 V HN 1.041 nan 8.190 nan 0.000 0.424 31 N N 4.174 122.894 118.700 0.034 0.000 2.499 31 N HA 0.342 5.082 4.740 0.000 0.000 0.281 31 N C 0.046 175.585 175.510 0.049 0.000 1.098 31 N CA -0.185 52.888 53.050 0.039 0.000 0.979 31 N CB 1.594 40.101 38.487 0.033 0.000 1.121 31 N HN 0.636 nan 8.380 nan 0.000 0.466 32 L N 2.690 123.957 121.223 0.073 0.000 2.640 32 L HA 0.438 4.779 4.340 0.000 0.000 0.230 32 L C -0.538 176.424 176.870 0.153 0.000 1.123 32 L CA 0.070 54.974 54.840 0.106 0.000 0.900 32 L CB -0.239 41.914 42.059 0.156 0.000 1.146 32 L HN 0.580 nan 8.230 nan 0.000 0.484 33 L N 0.007 121.303 121.223 0.122 0.000 2.325 33 L HA 0.506 4.846 4.340 0.000 0.000 0.281 33 L C -0.342 176.580 176.870 0.085 0.000 1.004 33 L CA -0.383 54.537 54.840 0.132 0.000 0.823 33 L CB 1.324 43.438 42.059 0.092 0.000 1.236 33 L HN -0.076 nan 8.230 nan 0.000 0.415 34 E N 2.650 122.904 120.200 0.089 0.000 2.223 34 E HA 0.234 4.584 4.350 0.000 0.000 0.282 34 E C -0.473 176.176 176.600 0.083 0.000 1.046 34 E CA 0.045 56.487 56.400 0.071 0.000 0.857 34 E CB 0.783 30.521 29.700 0.064 0.000 1.055 34 E HN 0.646 nan 8.360 nan 0.000 0.409 35 D N 3.224 123.665 120.400 0.067 0.000 2.540 35 D HA 0.089 4.729 4.640 0.000 0.000 0.229 35 D C -0.519 175.822 176.300 0.067 0.000 1.250 35 D CA -0.368 53.677 54.000 0.076 0.000 0.817 35 D CB 0.277 41.109 40.800 0.054 0.000 1.060 35 D HN 0.025 nan 8.370 nan 0.000 0.508 36 K N 1.036 121.465 120.400 0.049 0.000 2.292 36 K HA 0.427 4.748 4.320 0.000 0.000 0.257 36 K C -0.303 176.320 176.600 0.039 0.000 0.940 36 K CA -0.553 55.729 56.287 -0.008 0.000 0.811 36 K CB 1.612 34.093 32.500 -0.032 0.000 1.120 36 K HN 0.416 nan 8.250 nan 0.000 0.428 37 H N -1.258 117.823 119.070 0.019 0.000 2.812 37 H HA 0.418 4.974 4.556 0.000 0.000 0.355 37 H C 0.362 175.688 175.328 -0.002 0.000 1.207 37 H CA -0.896 55.158 56.048 0.010 0.000 1.217 37 H CB 0.770 30.541 29.762 0.015 0.000 1.874 37 H HN 0.438 nan 8.280 nan 0.000 0.581 38 N N -0.332 118.449 118.700 0.135 0.000 2.270 38 N HA 0.106 4.846 4.740 0.000 0.000 0.198 38 N C 1.035 176.605 175.510 0.100 0.000 1.117 38 N CA 0.158 53.233 53.050 0.041 0.000 0.845 38 N CB 0.037 38.533 38.487 0.015 0.000 0.980 38 N HN 1.159 nan 8.380 nan 0.000 0.486 39 G N -0.078 108.938 108.800 0.360 0.000 2.203 39 G HA2 -0.333 3.627 3.960 0.000 0.000 0.263 39 G HA3 -0.333 3.627 3.960 0.000 0.000 0.263 39 G C -0.374 174.597 174.900 0.119 0.000 1.012 39 G CA 0.775 46.031 45.100 0.260 0.000 0.749 39 G HN 0.557 nan 8.290 nan 0.000 0.512 40 K N -0.966 119.491 120.400 0.095 0.000 2.435 40 K HA 0.690 5.010 4.320 0.000 0.000 0.251 40 K C -0.011 176.637 176.600 0.081 0.000 0.954 40 K CA -1.018 55.325 56.287 0.094 0.000 0.820 40 K CB 1.848 34.380 32.500 0.053 0.000 1.292 40 K HN 0.070 nan 8.250 nan 0.000 0.436 41 L N 2.287 123.568 121.223 0.097 0.000 2.264 41 L HA 0.428 4.768 4.340 0.000 0.000 0.289 41 L C -0.515 176.430 176.870 0.125 0.000 1.044 41 L CA -0.731 54.173 54.840 0.107 0.000 0.807 41 L CB 0.767 42.888 42.059 0.103 0.000 1.192 41 L HN 0.644 nan 8.230 nan 0.000 0.425 42 c N 1.668 120.358 118.600 0.151 0.000 2.871 42 c HA 0.427 4.997 4.570 0.000 0.000 0.351 42 c C 0.183 174.375 174.090 0.171 0.000 1.338 42 c CA -1.230 55.175 56.329 0.126 0.000 1.686 42 c CB 2.228 44.787 42.510 0.082 0.000 2.135 42 c HN 0.673 nan 8.230 nan 0.000 0.476 43 K N 0.771 121.242 120.400 0.118 0.000 2.298 43 K HA 0.442 4.762 4.320 0.000 0.000 0.280 43 K C -1.030 175.645 176.600 0.126 0.000 1.032 43 K CA -0.140 56.223 56.287 0.125 0.000 0.958 43 K CB 0.509 33.053 32.500 0.073 0.000 0.978 43 K HN 0.339 nan 8.250 nan 0.000 0.472 44 L N 4.500 125.823 121.223 0.166 0.000 2.280 44 L HA 0.259 4.600 4.340 0.000 0.000 0.287 44 L C -0.327 176.587 176.870 0.073 0.000 1.023 44 L CA -0.005 54.895 54.840 0.099 0.000 0.819 44 L CB 0.738 42.853 42.059 0.094 0.000 1.212 44 L HN 0.535 nan 8.230 nan 0.000 0.420 45 R N 3.705 124.230 120.500 0.040 0.000 3.422 45 R HA -0.191 4.149 4.340 0.000 0.000 0.267 45 R C 0.932 177.253 176.300 0.036 0.000 1.074 45 R CA 0.791 56.909 56.100 0.031 0.000 0.718 45 R CB -2.716 27.599 30.300 0.026 0.000 1.157 45 R HN 1.188 nan 8.270 nan 0.000 0.440 46 G N -1.559 107.265 108.800 0.040 0.000 2.180 46 G HA2 -0.344 3.616 3.960 0.000 0.000 0.263 46 G HA3 -0.344 3.616 3.960 0.000 0.000 0.263 46 G C 0.172 175.097 174.900 0.042 0.000 0.989 46 G CA 0.729 45.851 45.100 0.037 0.000 0.692 46 G HN 1.118 nan 8.290 nan 0.000 0.526 47 V N -1.290 118.657 119.914 0.055 0.000 2.604 47 V HA 0.914 5.034 4.120 0.000 0.000 0.305 47 V C 0.356 176.493 176.094 0.072 0.000 1.043 47 V CA -0.104 62.230 62.300 0.057 0.000 0.888 47 V CB 1.607 33.459 31.823 0.049 0.000 0.995 47 V HN 1.661 nan 8.190 nan 0.000 0.429 48 A N 8.154 131.001 122.820 0.044 0.000 2.386 48 A HA 0.743 5.063 4.320 0.000 0.000 0.248 48 A C -2.253 175.293 177.584 -0.065 0.000 1.082 48 A CA -1.153 50.884 52.037 -0.000 0.000 0.789 48 A CB -0.126 18.858 19.000 -0.027 0.000 1.025 48 A HN 0.865 nan 8.150 nan 0.000 0.490 49 P HA 0.242 nan 4.420 nan 0.000 0.274 49 P C -0.723 176.331 177.300 -0.410 0.000 1.256 49 P CA -0.417 62.334 63.100 -0.581 0.000 0.795 49 P CB 0.599 31.584 31.700 -1.192 0.000 1.038 50 L N 1.953 122.824 121.223 -0.587 0.000 2.281 50 L HA 0.301 4.641 4.340 0.000 0.000 0.285 50 L C -0.213 176.278 176.870 -0.632 0.000 1.074 50 L CA -0.276 54.099 54.840 -0.776 0.000 0.817 50 L CB -0.440 40.687 42.059 -1.553 0.000 1.168 50 L HN 0.387 nan 8.230 nan 0.000 0.434 51 H N 4.231 122.968 119.070 -0.554 0.000 2.551 51 H HA 0.381 4.937 4.556 0.000 0.000 0.321 51 H C 0.214 175.291 175.328 -0.418 0.000 1.028 51 H CA -0.418 55.372 56.048 -0.429 0.000 1.215 51 H CB 1.031 30.610 29.762 -0.305 0.000 1.414 51 H HN 0.766 nan 8.280 nan 0.000 0.480 52 L N 4.109 124.880 121.223 -0.753 0.000 2.375 52 L HA 0.209 4.549 4.340 0.000 0.000 0.215 52 L C 1.875 178.493 176.870 -0.420 0.000 1.108 52 L CA 0.616 55.119 54.840 -0.563 0.000 0.830 52 L CB -0.434 41.320 42.059 -0.508 0.000 0.959 52 L HN 1.030 nan 8.230 nan 0.000 0.457 53 G N 1.157 109.614 108.800 -0.570 0.000 2.601 53 G HA2 -0.437 3.523 3.960 0.000 0.000 0.306 53 G HA3 -0.437 3.523 3.960 0.000 0.000 0.306 53 G C 0.835 175.635 174.900 -0.167 0.000 1.172 53 G CA 0.648 45.595 45.100 -0.255 0.000 0.966 53 G HN 0.243 nan 8.290 nan 0.000 0.542 54 K N 0.162 120.504 120.400 -0.097 0.000 2.442 54 K HA 0.164 4.484 4.320 0.000 0.000 0.198 54 K C 0.709 177.266 176.600 -0.072 0.000 1.044 54 K CA 0.955 57.203 56.287 -0.066 0.000 0.948 54 K CB -0.201 32.278 32.500 -0.035 0.000 0.762 54 K HN 0.482 nan 8.250 nan 0.000 0.472 55 c N 0.465 119.004 118.600 -0.101 0.000 2.561 55 c HA 0.330 4.900 4.570 0.000 0.000 0.319 55 c C 0.234 174.266 174.090 -0.096 0.000 1.198 55 c CA -1.683 54.603 56.329 -0.071 0.000 1.665 55 c CB 1.042 43.536 42.510 -0.025 0.000 2.258 55 c HN 0.343 nan 8.230 nan 0.000 0.493 56 N N 0.310 118.979 118.700 -0.053 0.000 2.267 56 N HA 0.145 4.885 4.740 0.000 0.000 0.226 56 N C 1.184 176.695 175.510 0.001 0.000 1.314 56 N CA -0.070 52.961 53.050 -0.032 0.000 0.887 56 N CB 0.309 38.792 38.487 -0.006 0.000 1.120 56 N HN 0.562 nan 8.380 nan 0.000 0.440 57 I N 0.335 120.914 120.570 0.015 0.000 2.226 57 I HA -0.288 3.882 4.170 0.000 0.000 0.245 57 I C 2.141 178.319 176.117 0.100 0.000 1.100 57 I CA 1.241 62.606 61.300 0.108 0.000 1.374 57 I CB -0.363 37.637 38.000 -0.001 0.000 1.057 57 I HN 0.635 nan 8.210 nan 0.000 0.413 58 A N 0.945 123.773 122.820 0.012 0.000 1.883 58 A HA -0.185 4.135 4.320 0.000 0.000 0.217 58 A C 2.435 179.962 177.584 -0.096 0.000 1.186 58 A CA 2.141 54.059 52.037 -0.198 0.000 0.624 58 A CB -1.502 17.180 19.000 -0.531 0.000 0.822 58 A HN 0.476 nan 8.150 nan 0.000 0.444 59 G N -1.980 106.802 108.800 -0.030 0.000 2.422 59 G HA2 -0.208 3.752 3.960 0.000 0.000 0.218 59 G HA3 -0.208 3.752 3.960 0.000 0.000 0.218 59 G C 1.372 176.305 174.900 0.056 0.000 1.140 59 G CA 1.070 46.180 45.100 0.017 0.000 0.775 59 G HN 0.754 nan 8.290 nan 0.000 0.545 60 W N 2.263 123.494 121.300 -0.115 0.000 2.407 60 W HA 0.018 4.678 4.660 0.000 0.000 0.305 60 W C 2.160 178.623 176.519 -0.094 0.000 1.196 60 W CA 1.579 58.850 57.345 -0.123 0.000 1.311 60 W CB -0.268 29.071 29.460 -0.200 0.000 1.135 60 W HN 0.205 nan 8.180 nan 0.000 0.514 61 I N -0.206 120.002 120.570 -0.602 0.000 2.546 61 I HA -0.118 4.052 4.170 0.000 0.000 0.255 61 I C 2.194 178.122 176.117 -0.315 0.000 1.163 61 I CA 1.504 62.319 61.300 -0.809 0.000 1.457 61 I CB -1.279 36.274 38.000 -0.744 0.000 1.092 61 I HN 0.025 nan 8.210 nan 0.000 0.434 62 L N 1.331 122.417 121.223 -0.228 0.000 2.156 62 L HA 0.164 4.504 4.340 0.000 0.000 0.208 62 L C 1.592 178.405 176.870 -0.095 0.000 1.095 62 L CA 1.001 55.687 54.840 -0.257 0.000 0.770 62 L CB -0.799 40.914 42.059 -0.576 0.000 0.914 62 L HN 0.642 nan 8.230 nan 0.000 0.439 63 G N 0.898 109.676 108.800 -0.038 0.000 2.270 63 G HA2 -0.247 3.713 3.960 0.000 0.000 0.224 63 G HA3 -0.247 3.713 3.960 0.000 0.000 0.224 63 G C 0.033 174.981 174.900 0.081 0.000 1.079 63 G CA -0.114 44.997 45.100 0.019 0.000 0.807 63 G HN 0.349 nan 8.290 nan 0.000 0.492 64 N N 0.404 119.175 118.700 0.118 0.000 2.294 64 N HA 0.067 4.807 4.740 0.000 0.000 0.248 64 N C -0.525 174.950 175.510 -0.058 0.000 1.242 64 N CA -0.327 52.736 53.050 0.022 0.000 0.848 64 N CB 0.962 39.471 38.487 0.037 0.000 1.084 64 N HN 0.094 nan 8.380 nan 0.000 0.457 65 P HA -0.072 nan 4.420 nan 0.000 0.221 65 P C 0.431 177.679 177.300 -0.087 0.000 1.145 65 P CA 1.076 64.052 63.100 -0.208 0.000 0.795 65 P CB 0.271 31.823 31.700 -0.247 0.000 0.775 66 E N -1.712 118.480 120.200 -0.012 0.000 2.481 66 E HA 0.002 4.352 4.350 0.000 0.000 0.195 66 E C 0.844 177.460 176.600 0.027 0.000 1.047 66 E CA 0.510 56.929 56.400 0.032 0.000 0.867 66 E CB -0.466 29.249 29.700 0.024 0.000 0.858 66 E HN 0.308 nan 8.360 nan 0.000 0.513 67 c N 0.225 118.839 118.600 0.023 0.000 2.884 67 c HA 0.223 4.793 4.570 0.000 0.000 0.287 67 c C 1.390 175.521 174.090 0.068 0.000 1.310 67 c CA -0.497 55.862 56.329 0.051 0.000 1.725 67 c CB -0.759 41.804 42.510 0.089 0.000 2.060 67 c HN 0.266 nan 8.230 nan 0.000 0.618 68 E N 1.182 121.408 120.200 0.044 0.000 2.411 68 E HA 0.045 4.395 4.350 0.000 0.000 0.204 68 E C 1.432 178.061 176.600 0.048 0.000 1.059 68 E CA -0.041 56.387 56.400 0.048 0.000 1.112 68 E CB 0.176 29.888 29.700 0.019 0.000 1.168 68 E HN 0.682 nan 8.360 nan 0.000 0.445 69 S N -0.810 114.915 115.700 0.041 0.000 2.548 69 S HA 0.131 4.601 4.470 0.000 0.000 0.215 69 S C 0.684 175.293 174.600 0.017 0.000 0.976 69 S CA -0.310 57.908 58.200 0.029 0.000 0.908 69 S CB 0.004 63.217 63.200 0.022 0.000 0.781 69 S HN 0.156 nan 8.310 nan 0.000 0.519 70 L N 3.884 125.119 121.223 0.020 0.000 2.315 70 L HA 0.309 4.649 4.340 0.000 0.000 0.283 70 L C 0.466 177.351 176.870 0.026 0.000 1.089 70 L CA -0.540 54.298 54.840 -0.003 0.000 0.833 70 L CB 0.649 42.686 42.059 -0.036 0.000 1.170 70 L HN 0.250 nan 8.230 nan 0.000 0.442 71 S N 1.140 116.845 115.700 0.008 0.000 2.515 71 S HA 0.050 4.520 4.470 0.000 0.000 0.285 71 S C 0.275 174.899 174.600 0.041 0.000 1.265 71 S CA -0.668 57.550 58.200 0.030 0.000 1.079 71 S CB 0.816 64.026 63.200 0.017 0.000 0.877 71 S HN 0.635 nan 8.310 nan 0.000 0.493 72 T N 2.949 117.572 114.554 0.115 0.000 2.762 72 T HA 0.569 4.919 4.350 0.000 0.000 0.303 72 T C 0.214 175.051 174.700 0.228 0.000 0.977 72 T CA -0.401 61.821 62.100 0.203 0.000 0.961 72 T CB -0.219 68.853 68.868 0.339 0.000 0.944 72 T HN 0.990 nan 8.240 nan 0.000 0.481 73 A N 3.662 126.608 122.820 0.210 0.000 2.271 73 A HA 0.592 4.912 4.320 0.000 0.000 0.288 73 A C 1.251 179.075 177.584 0.401 0.000 1.094 73 A CA -0.390 51.791 52.037 0.240 0.000 0.828 73 A CB 0.614 19.715 19.000 0.169 0.000 1.091 73 A HN 1.053 nan 8.150 nan 0.000 0.493 74 S N -0.393 115.491 115.700 0.307 0.000 2.634 74 S HA 0.408 4.878 4.470 0.000 0.000 0.221 74 S C 0.296 175.010 174.600 0.189 0.000 0.952 74 S CA 0.329 58.722 58.200 0.322 0.000 0.930 74 S CB -0.287 63.043 63.200 0.217 0.000 0.780 74 S HN 0.771 nan 8.310 nan 0.000 0.498 75 S N 0.885 116.692 115.700 0.179 0.000 2.548 75 S HA 0.646 5.116 4.470 0.000 0.000 0.278 75 S C -2.067 172.625 174.600 0.154 0.000 1.150 75 S CA -0.987 57.204 58.200 -0.015 0.000 0.907 75 S CB 0.891 64.109 63.200 0.030 0.000 1.108 75 S HN 0.673 nan 8.310 nan 0.000 0.459 76 W N 1.628 122.890 121.300 -0.063 0.000 3.146 76 W HA 0.582 5.242 4.660 0.000 0.000 0.319 76 W C 0.215 176.694 176.519 -0.067 0.000 1.258 76 W CA -0.349 56.928 57.345 -0.113 0.000 1.189 76 W CB 0.261 29.587 29.460 -0.224 0.000 1.412 76 W HN 0.468 nan 8.180 nan 0.000 0.567 77 S N -0.304 115.523 115.700 0.212 0.000 2.502 77 S HA 0.386 4.856 4.470 0.000 0.000 0.215 77 S C -0.197 174.637 174.600 0.390 0.000 1.009 77 S CA 0.861 59.194 58.200 0.222 0.000 0.908 77 S CB -0.352 63.000 63.200 0.253 0.000 0.801 77 S HN 1.020 nan 8.310 nan 0.000 0.505 78 Y N -1.471 118.932 120.300 0.172 0.000 2.814 78 Y HA 0.690 5.240 4.550 0.000 0.000 0.348 78 Y C -1.869 174.034 175.900 0.005 0.000 1.245 78 Y CA -2.095 56.063 58.100 0.097 0.000 1.086 78 Y CB 0.321 38.787 38.460 0.010 0.000 1.373 78 Y HN -0.019 nan 8.280 nan 0.000 0.451 79 I N 2.021 122.536 120.570 -0.090 0.000 2.474 79 I HA 0.627 4.797 4.170 0.000 0.000 0.294 79 I C -1.124 174.841 176.117 -0.253 0.000 1.005 79 I CA -1.382 59.701 61.300 -0.362 0.000 1.113 79 I CB 2.146 39.926 38.000 -0.366 0.000 1.289 79 I HN 0.487 nan 8.210 nan 0.000 0.436 80 V N 5.572 125.275 119.914 -0.351 0.000 2.409 80 V HA 0.365 4.485 4.120 0.000 0.000 0.291 80 V C -0.237 175.643 176.094 -0.358 0.000 1.020 80 V CA -0.626 61.536 62.300 -0.229 0.000 0.848 80 V CB 1.533 33.307 31.823 -0.082 0.000 0.990 80 V HN 0.699 nan 8.190 nan 0.000 0.430 81 E N 1.999 122.041 120.200 -0.263 0.000 2.222 81 E HA 0.651 5.001 4.350 0.000 0.000 0.267 81 E C -0.161 176.315 176.600 -0.206 0.000 0.963 81 E CA -0.548 55.687 56.400 -0.275 0.000 0.837 81 E CB 2.206 31.786 29.700 -0.200 0.000 1.183 81 E HN 0.825 nan 8.360 nan 0.000 0.403 82 T N -2.274 112.164 114.554 -0.193 0.000 2.949 82 T HA 0.168 4.518 4.350 0.000 0.000 0.287 82 T C 1.110 175.764 174.700 -0.077 0.000 1.034 82 T CA -0.337 61.699 62.100 -0.107 0.000 1.018 82 T CB 1.403 70.222 68.868 -0.082 0.000 1.135 82 T HN 0.410 nan 8.240 nan 0.000 0.532 83 S N -0.170 115.501 115.700 -0.048 0.000 2.507 83 S HA -0.057 4.413 4.470 0.000 0.000 0.235 83 S C 1.702 176.281 174.600 -0.035 0.000 0.988 83 S CA 0.852 59.031 58.200 -0.036 0.000 0.944 83 S CB -0.652 62.534 63.200 -0.023 0.000 0.762 83 S HN 0.877 nan 8.310 nan 0.000 0.526 84 S N 0.457 116.132 115.700 -0.041 0.000 2.568 84 S HA 0.319 4.790 4.470 0.000 0.000 0.232 84 S C 0.098 174.668 174.600 -0.050 0.000 0.975 84 S CA -0.623 57.555 58.200 -0.037 0.000 0.949 84 S CB -0.317 62.866 63.200 -0.028 0.000 0.829 84 S HN 0.326 nan 8.310 nan 0.000 0.479 85 S N 2.371 118.031 115.700 -0.067 0.000 2.485 85 S HA 0.300 4.770 4.470 0.000 0.000 0.312 85 S C -0.218 174.349 174.600 -0.055 0.000 1.102 85 S CA -0.438 57.712 58.200 -0.083 0.000 1.066 85 S CB 0.760 63.887 63.200 -0.122 0.000 1.102 85 S HN 0.449 nan 8.310 nan 0.000 0.519 86 D N 2.310 122.685 120.400 -0.043 0.000 2.415 86 D HA 0.114 4.755 4.640 0.000 0.000 0.269 86 D C -0.355 175.933 176.300 -0.021 0.000 1.099 86 D CA 0.195 54.179 54.000 -0.027 0.000 0.865 86 D CB 0.271 41.058 40.800 -0.022 0.000 1.359 86 D HN 0.383 nan 8.370 nan 0.000 0.506 87 N N 0.236 118.923 118.700 -0.022 0.000 2.406 87 N HA 0.511 5.251 4.740 0.000 0.000 0.251 87 N C 0.327 175.830 175.510 -0.012 0.000 1.069 87 N CA -0.090 52.953 53.050 -0.013 0.000 0.947 87 N CB 1.873 40.355 38.487 -0.008 0.000 1.111 87 N HN 0.076 nan 8.380 nan 0.000 0.497 88 G N 0.164 108.957 108.800 -0.012 0.000 3.359 88 G HA2 0.157 4.118 3.960 0.000 0.000 0.187 88 G HA3 0.157 4.118 3.960 0.000 0.000 0.187 88 G C -0.625 174.271 174.900 -0.008 0.000 1.294 88 G CA -0.431 44.648 45.100 -0.034 0.000 0.769 88 G HN 0.437 nan 8.290 nan 0.000 0.733 89 T N -0.018 114.505 114.554 -0.052 0.000 2.743 89 T HA 0.283 4.633 4.350 0.000 0.000 0.290 89 T C 1.443 176.222 174.700 0.133 0.000 0.908 89 T CA 0.185 62.290 62.100 0.008 0.000 1.092 89 T CB 0.149 68.960 68.868 -0.094 0.000 0.882 89 T HN 0.846 nan 8.240 nan 0.000 0.531 90 c N 2.106 120.799 118.600 0.155 0.000 2.485 90 c HA 0.250 4.820 4.570 0.000 0.000 0.277 90 c C 0.954 175.134 174.090 0.151 0.000 1.376 90 c CA -0.902 55.465 56.329 0.064 0.000 1.759 90 c CB -1.608 40.862 42.510 -0.067 0.000 1.970 90 c HN 0.816 nan 8.230 nan 0.000 0.509 91 Y N 4.221 124.633 120.300 0.186 0.000 2.350 91 Y HA 0.481 5.031 4.550 0.000 0.000 0.340 91 Y C -2.246 173.822 175.900 0.279 0.000 1.006 91 Y CA -2.799 55.448 58.100 0.245 0.000 1.166 91 Y CB 0.651 39.301 38.460 0.317 0.000 1.168 91 Y HN 0.137 nan 8.280 nan 0.000 0.502 92 P HA 0.369 nan 4.420 nan 0.000 0.268 92 P C -0.252 177.184 177.300 0.227 0.000 1.205 92 P CA 0.276 63.454 63.100 0.130 0.000 0.771 92 P CB 1.159 32.851 31.700 -0.014 0.000 0.858 93 G N 1.383 110.307 108.800 0.207 0.000 2.313 93 G HA2 0.222 4.182 3.960 0.000 0.000 0.296 93 G HA3 0.222 4.182 3.960 0.000 0.000 0.296 93 G C -2.016 172.960 174.900 0.127 0.000 1.356 93 G CA -0.717 44.462 45.100 0.131 0.000 0.833 93 G HN 0.367 nan 8.290 nan 0.000 0.552 94 D N -0.243 120.182 120.400 0.041 0.000 2.255 94 D HA 0.479 5.119 4.640 0.000 0.000 0.249 94 D C -0.937 175.402 176.300 0.064 0.000 1.078 94 D CA 0.125 54.157 54.000 0.054 0.000 0.896 94 D CB 1.937 42.742 40.800 0.007 0.000 1.194 94 D HN 0.143 nan 8.370 nan 0.000 0.429 95 F N 2.328 122.261 119.950 -0.029 0.000 2.332 95 F HA 0.326 4.853 4.527 0.000 0.000 0.368 95 F C -0.357 175.431 175.800 -0.020 0.000 1.110 95 F CA -1.011 56.954 58.000 -0.058 0.000 1.087 95 F CB 0.290 39.123 39.000 -0.280 0.000 1.235 95 F HN 0.120 nan 8.300 nan 0.000 0.470 96 I N 5.960 126.570 120.570 0.066 0.000 2.529 96 I HA 0.076 4.246 4.170 0.000 0.000 0.284 96 I C 0.449 176.817 176.117 0.418 0.000 1.082 96 I CA 0.299 61.671 61.300 0.121 0.000 1.406 96 I CB 0.265 38.187 38.000 -0.130 0.000 1.405 96 I HN 0.548 nan 8.210 nan 0.000 0.548 97 D N 4.075 124.693 120.400 0.363 0.000 2.751 97 D HA -0.302 4.338 4.640 0.000 0.000 0.233 97 D C 0.900 177.567 176.300 0.611 0.000 1.149 97 D CA 0.652 54.913 54.000 0.435 0.000 0.682 97 D CB -0.965 40.066 40.800 0.386 0.000 1.068 97 D HN 0.635 nan 8.370 nan 0.000 0.429 98 Y N 0.878 121.361 120.300 0.305 0.000 2.128 98 Y HA -0.205 4.345 4.550 0.000 0.000 0.284 98 Y C 2.010 177.855 175.900 -0.092 0.000 1.154 98 Y CA 2.332 60.421 58.100 -0.018 0.000 1.149 98 Y CB -0.012 38.343 38.460 -0.175 0.000 0.976 98 Y HN 0.008 nan 8.280 nan 0.000 0.505 99 E N 0.044 120.168 120.200 -0.126 0.000 2.150 99 E HA -0.140 4.210 4.350 0.000 0.000 0.193 99 E C 2.108 178.638 176.600 -0.117 0.000 0.985 99 E CA 1.269 57.522 56.400 -0.245 0.000 0.814 99 E CB -0.165 29.473 29.700 -0.104 0.000 0.752 99 E HN 0.452 nan 8.360 nan 0.000 0.466 100 E N 0.156 120.397 120.200 0.067 0.000 2.072 100 E HA -0.136 4.214 4.350 0.000 0.000 0.191 100 E C 2.068 178.712 176.600 0.073 0.000 0.985 100 E CA 0.473 56.965 56.400 0.155 0.000 0.801 100 E CB -0.221 29.671 29.700 0.320 0.000 0.750 100 E HN 0.187 nan 8.360 nan 0.000 0.452 101 L N 1.890 123.085 121.223 -0.047 0.000 2.079 101 L HA -0.187 4.153 4.340 0.000 0.000 0.210 101 L C 2.226 178.880 176.870 -0.360 0.000 1.081 101 L CA 1.694 56.208 54.840 -0.543 0.000 0.752 101 L CB -0.200 41.312 42.059 -0.911 0.000 0.896 101 L HN 0.011 nan 8.230 nan 0.000 0.433 102 R N -1.180 119.107 120.500 -0.356 0.000 2.115 102 R HA -0.066 4.274 4.340 0.000 0.000 0.226 102 R C 1.988 178.191 176.300 -0.163 0.000 1.100 102 R CA 0.946 56.861 56.100 -0.308 0.000 0.980 102 R CB -0.634 29.398 30.300 -0.447 0.000 0.875 102 R HN 0.414 nan 8.270 nan 0.000 0.445 103 E N 1.795 121.922 120.200 -0.122 0.000 2.047 103 E HA -0.171 4.180 4.350 0.000 0.000 0.191 103 E C 1.947 178.538 176.600 -0.015 0.000 0.987 103 E CA 1.294 57.665 56.400 -0.048 0.000 0.799 103 E CB 0.050 29.742 29.700 -0.013 0.000 0.752 103 E HN 0.442 nan 8.360 nan 0.000 0.449 104 Q N -0.330 119.458 119.800 -0.019 0.000 2.364 104 Q HA -0.090 4.250 4.340 0.000 0.000 0.207 104 Q C 1.427 177.441 176.000 0.023 0.000 0.970 104 Q CA 0.448 56.260 55.803 0.015 0.000 0.888 104 Q CB 0.200 28.965 28.738 0.045 0.000 0.951 104 Q HN 0.044 nan 8.270 nan 0.000 0.469 105 L N -0.978 120.256 121.223 0.019 0.000 2.693 105 L HA 0.184 4.524 4.340 0.000 0.000 0.235 105 L C 1.664 178.675 176.870 0.235 0.000 1.127 105 L CA 0.611 55.523 54.840 0.121 0.000 0.914 105 L CB 0.158 42.268 42.059 0.085 0.000 1.193 105 L HN -0.049 nan 8.230 nan 0.000 0.502 106 S N -0.890 114.886 115.700 0.127 0.000 2.389 106 S HA -0.142 4.328 4.470 0.000 0.000 0.231 106 S C 0.978 175.735 174.600 0.261 0.000 1.052 106 S CA 1.581 59.870 58.200 0.149 0.000 1.053 106 S CB -0.089 63.152 63.200 0.068 0.000 0.886 106 S HN 0.496 nan 8.310 nan 0.000 0.456 107 S N -0.509 115.236 115.700 0.075 0.000 2.592 107 S HA 0.525 4.996 4.470 0.000 0.000 0.275 107 S C -1.157 173.227 174.600 -0.360 0.000 1.169 107 S CA -0.558 57.550 58.200 -0.153 0.000 0.958 107 S CB 1.369 64.556 63.200 -0.021 0.000 1.095 107 S HN 0.437 nan 8.310 nan 0.000 0.471 108 V N 2.569 122.018 119.914 -0.775 0.000 2.876 108 V HA 0.796 4.916 4.120 0.000 0.000 0.312 108 V C 0.557 176.375 176.094 -0.459 0.000 1.085 108 V CA -0.097 61.867 62.300 -0.559 0.000 0.945 108 V CB 1.627 33.050 31.823 -0.666 0.000 1.017 108 V HN 0.999 nan 8.190 nan 0.000 0.428 109 S N 1.246 116.813 115.700 -0.221 0.000 2.548 109 S HA 0.332 4.802 4.470 0.000 0.000 0.215 109 S C 0.717 175.266 174.600 -0.085 0.000 0.976 109 S CA 0.432 58.551 58.200 -0.135 0.000 0.908 109 S CB -0.034 63.124 63.200 -0.070 0.000 0.781 109 S HN 1.644 nan 8.310 nan 0.000 0.519 110 S N -0.141 115.517 115.700 -0.070 0.000 2.584 110 S HA 0.652 5.122 4.470 0.000 0.000 0.280 110 S C -2.111 172.563 174.600 0.123 0.000 1.162 110 S CA -0.665 57.550 58.200 0.025 0.000 0.951 110 S CB 1.048 64.262 63.200 0.023 0.000 1.108 110 S HN 0.354 nan 8.310 nan 0.000 0.464 111 F N 3.502 123.454 119.950 0.003 0.000 2.689 111 F HA 0.548 5.075 4.527 0.000 0.000 0.332 111 F C -0.986 174.948 175.800 0.224 0.000 1.209 111 F CA -0.178 57.891 58.000 0.115 0.000 1.028 111 F CB 1.460 40.524 39.000 0.107 0.000 1.291 111 F HN 0.690 nan 8.300 nan 0.000 0.500 112 E N 6.311 126.437 120.200 -0.123 0.000 2.260 112 E HA 0.320 4.670 4.350 0.000 0.000 0.266 112 E C -1.417 175.176 176.600 -0.012 0.000 0.887 112 E CA -0.910 55.503 56.400 0.021 0.000 0.777 112 E CB 1.744 31.471 29.700 0.045 0.000 1.205 112 E HN 0.794 nan 8.360 nan 0.000 0.414 113 R N 4.837 125.368 120.500 0.052 0.000 2.349 113 R HA 0.460 4.800 4.340 0.000 0.000 0.299 113 R C -1.100 175.219 176.300 0.033 0.000 1.027 113 R CA -0.187 55.830 56.100 -0.139 0.000 0.958 113 R CB 0.457 30.701 30.300 -0.092 0.000 1.047 113 R HN 0.431 nan 8.270 nan 0.000 0.468 114 F N -0.371 119.464 119.950 -0.192 0.000 2.662 114 F HA 0.379 4.906 4.527 0.000 0.000 0.312 114 F C -1.282 174.465 175.800 -0.089 0.000 1.113 114 F CA -1.208 56.757 58.000 -0.058 0.000 0.951 114 F CB 1.514 40.445 39.000 -0.115 0.000 1.344 114 F HN 0.452 nan 8.300 nan 0.000 0.462 115 E N 2.638 122.722 120.200 -0.194 0.000 1.963 115 E HA 0.304 4.654 4.350 0.000 0.000 0.274 115 E C 0.945 177.250 176.600 -0.491 0.000 1.061 115 E CA -0.335 55.716 56.400 -0.581 0.000 0.847 115 E CB 0.510 29.936 29.700 -0.458 0.000 1.083 115 E HN 0.720 nan 8.360 nan 0.000 0.402 116 I N 1.340 121.401 120.570 -0.848 0.000 2.252 116 I HA -0.077 4.093 4.170 0.000 0.000 0.245 116 I C 0.224 175.955 176.117 -0.644 0.000 1.102 116 I CA 0.867 61.642 61.300 -0.874 0.000 1.385 116 I CB -0.085 37.036 38.000 -1.465 0.000 1.064 116 I HN 0.275 nan 8.210 nan 0.000 0.414 117 F N 2.686 122.473 119.950 -0.272 0.000 2.564 117 F HA 0.513 5.040 4.527 0.000 0.000 0.368 117 F C -2.585 173.077 175.800 -0.230 0.000 1.127 117 F CA -3.591 54.275 58.000 -0.223 0.000 1.170 117 F CB 0.075 39.013 39.000 -0.103 0.000 1.397 117 F HN -0.285 nan 8.300 nan 0.000 0.493 118 P HA -0.048 nan 4.420 nan 0.000 0.260 118 P C 1.093 178.352 177.300 -0.069 0.000 1.172 118 P CA 0.231 63.270 63.100 -0.102 0.000 0.760 118 P CB 0.870 32.523 31.700 -0.078 0.000 0.773 119 K N 2.768 123.163 120.400 -0.008 0.000 2.057 119 K HA -0.181 4.139 4.320 0.000 0.000 0.207 119 K C 1.847 178.488 176.600 0.068 0.000 1.049 119 K CA 1.866 58.215 56.287 0.102 0.000 0.931 119 K CB -0.424 32.135 32.500 0.099 0.000 0.714 119 K HN 0.304 nan 8.250 nan 0.000 0.440 120 T N -0.523 114.042 114.554 0.017 0.000 2.833 120 T HA -0.084 4.266 4.350 0.000 0.000 0.269 120 T C 1.478 176.166 174.700 -0.021 0.000 1.054 120 T CA 1.787 63.893 62.100 0.010 0.000 1.135 120 T CB -0.116 68.755 68.868 0.005 0.000 0.869 120 T HN 0.516 nan 8.240 nan 0.000 0.466 121 S N -1.558 114.097 115.700 -0.075 0.000 2.733 121 S HA 0.317 4.787 4.470 0.000 0.000 0.247 121 S C 1.756 176.214 174.600 -0.236 0.000 1.043 121 S CA -0.074 58.058 58.200 -0.113 0.000 1.066 121 S CB 0.329 63.476 63.200 -0.087 0.000 1.045 121 S HN 0.233 nan 8.310 nan 0.000 0.586 122 S N 0.690 116.133 115.700 -0.429 0.000 2.458 122 S HA 0.233 4.703 4.470 0.000 0.000 0.223 122 S C -0.468 173.490 174.600 -1.070 0.000 1.019 122 S CA -0.014 57.613 58.200 -0.955 0.000 0.937 122 S CB -0.169 62.155 63.200 -1.460 0.000 0.788 122 S HN 0.809 nan 8.310 nan 0.000 0.511 123 W N 1.859 123.125 121.300 -0.055 0.000 2.104 123 W HA 0.386 5.046 4.660 0.000 0.000 0.291 123 W C -2.338 174.179 176.519 -0.004 0.000 0.936 123 W CA -1.513 55.809 57.345 -0.038 0.000 1.856 123 W CB 0.430 29.852 29.460 -0.064 0.000 2.036 123 W HN 0.019 nan 8.180 nan 0.000 0.393 124 P HA -0.058 nan 4.420 nan 0.000 0.229 124 P C 0.634 177.950 177.300 0.027 0.000 1.160 124 P CA 1.248 64.380 63.100 0.052 0.000 0.777 124 P CB 0.531 32.232 31.700 0.001 0.000 0.814 125 N N -1.028 117.695 118.700 0.039 0.000 2.203 125 N HA 0.075 4.815 4.740 0.000 0.000 0.207 125 N C -0.305 174.888 175.510 -0.527 0.000 1.130 125 N CA 0.123 53.054 53.050 -0.199 0.000 0.861 125 N CB 0.131 38.469 38.487 -0.249 0.000 1.005 125 N HN 0.356 nan 8.380 nan 0.000 0.507 126 H N -1.175 117.849 119.070 -0.077 0.000 2.928 126 H HA 0.264 4.820 4.556 0.000 0.000 0.371 126 H C -1.013 174.265 175.328 -0.084 0.000 1.186 126 H CA -0.777 55.176 56.048 -0.157 0.000 1.134 126 H CB 1.522 31.112 29.762 -0.286 0.000 1.824 126 H HN -0.177 nan 8.280 nan 0.000 0.554 127 D N 0.647 121.056 120.400 0.014 0.000 2.316 127 D HA 0.071 4.711 4.640 0.000 0.000 0.245 127 D C 0.366 176.641 176.300 -0.043 0.000 1.171 127 D CA 0.044 54.030 54.000 -0.023 0.000 0.856 127 D CB 0.886 41.648 40.800 -0.062 0.000 1.090 127 D HN 0.624 nan 8.370 nan 0.000 0.476 128 S N 2.548 118.241 115.700 -0.012 0.000 2.540 128 S HA 0.111 4.581 4.470 0.000 0.000 0.218 128 S C 0.866 175.455 174.600 -0.019 0.000 0.977 128 S CA -0.345 57.845 58.200 -0.015 0.000 0.918 128 S CB 0.290 63.541 63.200 0.084 0.000 0.806 128 S HN 0.330 nan 8.310 nan 0.000 0.496 129 N N 1.925 120.600 118.700 -0.041 0.000 2.463 129 N HA 0.158 4.899 4.740 0.000 0.000 0.183 129 N C -0.217 175.241 175.510 -0.087 0.000 1.064 129 N CA 0.461 53.487 53.050 -0.040 0.000 0.879 129 N CB 0.136 38.611 38.487 -0.020 0.000 1.148 129 N HN 0.478 nan 8.380 nan 0.000 0.451 130 K N 0.942 121.258 120.400 -0.141 0.000 2.502 130 K HA 0.383 4.704 4.320 0.000 0.000 0.244 130 K C 0.153 176.539 176.600 -0.358 0.000 1.249 130 K CA -0.244 55.918 56.287 -0.208 0.000 1.193 130 K CB 0.299 32.669 32.500 -0.217 0.000 1.674 130 K HN 0.003 nan 8.250 nan 0.000 0.302 131 G N 0.919 109.511 108.800 -0.346 0.000 4.566 131 G HA2 0.340 4.300 3.960 0.000 0.000 0.276 131 G HA3 0.340 4.300 3.960 0.000 0.000 0.276 131 G C -1.253 173.392 174.900 -0.425 0.000 1.248 131 G CA -0.160 44.586 45.100 -0.590 0.000 0.858 131 G HN 0.252 nan 8.290 nan 0.000 0.549 132 V N 0.031 119.744 119.914 -0.336 0.000 2.971 132 V HA 0.910 5.030 4.120 0.000 0.000 0.309 132 V C -0.755 175.341 176.094 0.005 0.000 1.130 132 V CA -0.309 61.961 62.300 -0.050 0.000 0.964 132 V CB 2.677 34.480 31.823 -0.032 0.000 1.029 132 V HN 0.462 nan 8.190 nan 0.000 0.427 133 T N 2.597 117.255 114.554 0.175 0.000 2.889 133 T HA 0.609 4.959 4.350 0.000 0.000 0.315 133 T C 0.650 175.457 174.700 0.177 0.000 1.291 133 T CA 0.396 62.629 62.100 0.222 0.000 1.028 133 T CB 1.842 71.001 68.868 0.485 0.000 1.235 133 T HN 1.086 nan 8.240 nan 0.000 0.491 134 A N 1.757 124.660 122.820 0.137 0.000 2.168 134 A HA 0.389 4.709 4.320 0.000 0.000 0.215 134 A C 2.256 179.896 177.584 0.092 0.000 1.152 134 A CA 1.600 53.693 52.037 0.094 0.000 0.716 134 A CB -0.791 18.248 19.000 0.064 0.000 0.794 134 A HN 1.093 nan 8.150 nan 0.000 0.465 135 A N -1.630 121.270 122.820 0.134 0.000 2.066 135 A HA 0.069 4.389 4.320 0.000 0.000 0.218 135 A C 0.993 178.622 177.584 0.076 0.000 1.157 135 A CA 1.132 53.225 52.037 0.094 0.000 0.670 135 A CB -0.520 18.536 19.000 0.092 0.000 0.804 135 A HN 0.548 nan 8.150 nan 0.000 0.453 136 c N 1.486 120.144 118.600 0.096 0.000 3.003 136 c HA 0.407 4.977 4.570 0.000 0.000 0.241 136 c C -2.687 171.429 174.090 0.044 0.000 1.224 136 c CA -1.710 54.623 56.329 0.008 0.000 1.560 136 c CB 0.146 42.590 42.510 -0.111 0.000 1.768 136 c HN 0.372 nan 8.230 nan 0.000 0.440 137 P HA 0.179 nan 4.420 nan 0.000 0.279 137 P C -0.118 177.262 177.300 0.134 0.000 1.239 137 P CA 0.577 63.726 63.100 0.082 0.000 0.789 137 P CB 1.282 33.018 31.700 0.059 0.000 0.933 138 H N 2.211 121.291 119.070 0.016 0.000 4.661 138 H HA 0.410 4.967 4.556 0.000 0.000 0.141 138 H C 0.479 175.814 175.328 0.013 0.000 1.436 138 H CA -0.366 55.690 56.048 0.013 0.000 1.052 138 H CB 0.514 30.289 29.762 0.021 0.000 1.383 138 H HN 0.367 nan 8.280 nan 0.000 0.422 139 A N 0.481 123.153 122.820 -0.247 0.000 2.900 139 A HA 0.266 4.586 4.320 0.000 0.000 0.246 139 A C 1.251 178.781 177.584 -0.090 0.000 1.725 139 A CA 0.891 52.769 52.037 -0.264 0.000 1.400 139 A CB -1.666 17.147 19.000 -0.312 0.000 0.973 139 A HN 0.924 nan 8.150 nan 0.000 0.635 140 G N -0.846 107.932 108.800 -0.037 0.000 2.347 140 G HA2 -0.025 3.936 3.960 0.000 0.000 0.247 140 G HA3 -0.025 3.936 3.960 0.000 0.000 0.247 140 G C 0.656 175.566 174.900 0.016 0.000 1.037 140 G CA 0.336 45.432 45.100 -0.007 0.000 0.622 140 G HN 1.887 nan 8.290 nan 0.000 0.521 141 A N 0.360 123.196 122.820 0.027 0.000 2.286 141 A HA 0.696 5.016 4.320 0.000 0.000 0.286 141 A C 0.554 178.178 177.584 0.067 0.000 1.097 141 A CA 0.079 52.141 52.037 0.042 0.000 0.821 141 A CB 0.449 19.474 19.000 0.041 0.000 1.076 141 A HN 0.450 nan 8.150 nan 0.000 0.490 142 K N 0.710 121.145 120.400 0.058 0.000 2.524 142 K HA 0.278 4.598 4.320 0.000 0.000 0.279 142 K C 0.210 176.868 176.600 0.098 0.000 0.993 142 K CA 0.546 56.877 56.287 0.074 0.000 1.030 142 K CB 0.367 32.897 32.500 0.051 0.000 0.891 142 K HN 0.638 nan 8.250 nan 0.000 0.488 143 S N 1.516 117.294 115.700 0.129 0.000 2.843 143 S HA 0.723 5.193 4.470 0.000 0.000 0.301 143 S C -1.949 172.801 174.600 0.250 0.000 1.206 143 S CA -0.775 57.516 58.200 0.152 0.000 0.875 143 S CB 0.683 63.958 63.200 0.125 0.000 1.248 143 S HN 0.439 nan 8.310 nan 0.000 0.555 144 F N -0.013 119.925 119.950 -0.020 0.000 2.789 144 F HA 0.604 5.131 4.527 0.000 0.000 0.319 144 F C -1.620 174.111 175.800 -0.115 0.000 1.168 144 F CA -1.195 56.767 58.000 -0.063 0.000 0.934 144 F CB 0.484 39.544 39.000 0.099 0.000 1.375 144 F HN 0.680 nan 8.300 nan 0.000 0.480 145 Y N 3.096 123.004 120.300 -0.653 0.000 2.702 145 Y HA 0.094 4.645 4.550 0.000 0.000 0.336 145 Y C 1.570 177.409 175.900 -0.102 0.000 1.235 145 Y CA 0.218 58.075 58.100 -0.405 0.000 1.492 145 Y CB 0.362 38.486 38.460 -0.559 0.000 1.308 145 Y HN 0.367 nan 8.280 nan 0.000 0.589 146 K N 1.217 121.675 120.400 0.097 0.000 2.217 146 K HA -0.081 4.239 4.320 0.000 0.000 0.202 146 K C 0.498 177.223 176.600 0.207 0.000 1.051 146 K CA 1.012 57.368 56.287 0.114 0.000 0.952 146 K CB 0.062 32.570 32.500 0.015 0.000 0.736 146 K HN 0.614 nan 8.250 nan 0.000 0.453 147 N N 0.481 119.283 118.700 0.171 0.000 2.299 147 N HA 0.122 4.862 4.740 0.000 0.000 0.187 147 N C 0.309 175.916 175.510 0.163 0.000 1.099 147 N CA 0.343 53.515 53.050 0.203 0.000 0.867 147 N CB 0.466 39.020 38.487 0.111 0.000 0.974 147 N HN 0.094 nan 8.380 nan 0.000 0.477 148 L N 0.294 121.631 121.223 0.189 0.000 2.323 148 L HA 0.587 4.928 4.340 0.000 0.000 0.265 148 L C -0.470 176.610 176.870 0.350 0.000 1.012 148 L CA -0.843 54.131 54.840 0.223 0.000 0.820 148 L CB 2.311 44.501 42.059 0.217 0.000 1.334 148 L HN -0.245 nan 8.230 nan 0.000 0.427 149 I N 0.419 121.135 120.570 0.244 0.000 2.465 149 I HA 0.207 4.377 4.170 0.000 0.000 0.291 149 I C -1.149 175.030 176.117 0.103 0.000 1.014 149 I CA -0.268 61.147 61.300 0.192 0.000 1.093 149 I CB 2.280 40.312 38.000 0.054 0.000 1.267 149 I HN 0.551 nan 8.210 nan 0.000 0.431 150 W N 8.662 129.802 121.300 -0.267 0.000 2.247 150 W HA 0.391 5.051 4.660 0.000 0.000 0.394 150 W C -0.908 175.433 176.519 -0.297 0.000 0.939 150 W CA -1.127 55.967 57.345 -0.418 0.000 1.548 150 W CB -0.101 28.809 29.460 -0.917 0.000 1.610 150 W HN 0.305 nan 8.180 nan 0.000 0.336 151 L N 5.452 126.709 121.223 0.058 0.000 2.456 151 L HA 0.234 4.575 4.340 0.000 0.000 0.272 151 L C 0.369 177.338 176.870 0.165 0.000 1.189 151 L CA -0.149 54.662 54.840 -0.048 0.000 0.846 151 L CB 0.470 42.349 42.059 -0.301 0.000 1.111 151 L HN -0.050 nan 8.230 nan 0.000 0.475 152 V N 2.391 122.345 119.914 0.067 0.000 3.102 152 V HA 0.303 4.423 4.120 0.000 0.000 0.312 152 V C -0.429 175.762 176.094 0.162 0.000 1.135 152 V CA -1.039 61.312 62.300 0.085 0.000 1.022 152 V CB 2.593 34.268 31.823 -0.248 0.000 1.056 152 V HN 0.821 nan 8.190 nan 0.000 0.436 153 K N 1.931 122.458 120.400 0.211 0.000 2.355 153 K HA 0.264 4.585 4.320 0.000 0.000 0.270 153 K C -0.477 176.122 176.600 -0.001 0.000 1.003 153 K CA -0.206 56.185 56.287 0.173 0.000 0.957 153 K CB 0.821 33.438 32.500 0.197 0.000 0.939 153 K HN 0.483 nan 8.250 nan 0.000 0.482 154 K N 1.857 122.215 120.400 -0.069 0.000 2.240 154 K HA 0.193 4.513 4.320 0.000 0.000 0.271 154 K C 0.463 177.024 176.600 -0.066 0.000 1.018 154 K CA 0.430 56.666 56.287 -0.085 0.000 0.874 154 K CB 0.906 33.329 32.500 -0.129 0.000 1.098 154 K HN 0.912 nan 8.250 nan 0.000 0.458 155 G N 3.940 112.710 108.800 -0.051 0.000 2.634 155 G HA2 -0.371 3.589 3.960 0.000 0.000 0.318 155 G HA3 -0.371 3.589 3.960 0.000 0.000 0.318 155 G C 0.425 175.309 174.900 -0.026 0.000 1.207 155 G CA 0.494 45.570 45.100 -0.039 0.000 0.987 155 G HN 0.683 nan 8.290 nan 0.000 0.547 156 N N 1.115 119.804 118.700 -0.019 0.000 2.275 156 N HA 0.471 5.211 4.740 0.000 0.000 0.236 156 N C -0.475 175.045 175.510 0.017 0.000 1.154 156 N CA 0.761 53.811 53.050 -0.001 0.000 0.866 156 N CB 0.854 39.339 38.487 -0.003 0.000 1.093 156 N HN 0.451 nan 8.380 nan 0.000 0.515 157 S N -0.252 115.455 115.700 0.013 0.000 2.548 157 S HA 0.369 4.839 4.470 0.000 0.000 0.276 157 S C -1.887 172.744 174.600 0.052 0.000 1.129 157 S CA -0.421 57.795 58.200 0.026 0.000 0.931 157 S CB 0.966 64.150 63.200 -0.026 0.000 1.068 157 S HN 0.204 nan 8.310 nan 0.000 0.480 158 Y N 5.519 125.816 120.300 -0.005 0.000 2.787 158 Y HA 0.426 4.976 4.550 0.000 0.000 0.352 158 Y C -2.466 173.470 175.900 0.059 0.000 1.027 158 Y CA -2.061 56.064 58.100 0.042 0.000 1.219 158 Y CB 0.766 39.306 38.460 0.133 0.000 1.110 158 Y HN 0.423 nan 8.280 nan 0.000 0.614 159 P HA 0.020 nan 4.420 nan 0.000 0.272 159 P C -0.568 176.866 177.300 0.225 0.000 1.223 159 P CA -0.357 62.793 63.100 0.084 0.000 0.784 159 P CB 0.874 32.551 31.700 -0.038 0.000 0.923 160 K N 2.777 123.284 120.400 0.178 0.000 2.430 160 K HA 0.022 4.342 4.320 0.000 0.000 0.280 160 K C -0.308 176.385 176.600 0.154 0.000 1.063 160 K CA -0.016 56.367 56.287 0.159 0.000 1.071 160 K CB -0.353 32.221 32.500 0.123 0.000 0.899 160 K HN 0.528 nan 8.250 nan 0.000 0.473 161 L N 2.935 124.233 121.223 0.125 0.000 2.307 161 L HA 0.343 4.683 4.340 0.000 0.000 0.282 161 L C -0.776 176.147 176.870 0.089 0.000 1.051 161 L CA -0.136 54.745 54.840 0.069 0.000 0.804 161 L CB 1.591 43.542 42.059 -0.180 0.000 1.197 161 L HN 0.630 nan 8.230 nan 0.000 0.431 162 S N 3.793 119.557 115.700 0.105 0.000 2.614 162 S HA 0.652 5.123 4.470 0.000 0.000 0.275 162 S C -1.259 173.385 174.600 0.074 0.000 1.161 162 S CA -0.684 57.581 58.200 0.108 0.000 0.969 162 S CB 1.215 64.474 63.200 0.099 0.000 1.059 162 S HN 0.703 nan 8.310 nan 0.000 0.482 163 K N 1.990 122.444 120.400 0.091 0.000 2.550 163 K HA 0.672 4.992 4.320 0.000 0.000 0.252 163 K C -1.468 175.220 176.600 0.147 0.000 0.943 163 K CA -0.257 56.018 56.287 -0.020 0.000 0.806 163 K CB 1.939 34.262 32.500 -0.294 0.000 1.289 163 K HN 0.519 nan 8.250 nan 0.000 0.435 164 S N 1.927 117.752 115.700 0.209 0.000 2.600 164 S HA 0.589 5.059 4.470 0.000 0.000 0.300 164 S C -1.832 173.089 174.600 0.535 0.000 1.087 164 S CA -0.669 57.739 58.200 0.347 0.000 0.965 164 S CB 1.095 64.408 63.200 0.188 0.000 1.089 164 S HN 0.503 nan 8.310 nan 0.000 0.496 165 Y N 1.962 122.458 120.300 0.325 0.000 2.386 165 Y HA 0.619 5.169 4.550 0.000 0.000 0.334 165 Y C -1.410 174.559 175.900 0.115 0.000 1.002 165 Y CA -1.152 57.066 58.100 0.198 0.000 1.068 165 Y CB 0.575 39.071 38.460 0.060 0.000 1.203 165 Y HN 0.658 nan 8.280 nan 0.000 0.443 166 I N 3.811 123.990 120.570 -0.652 0.000 2.331 166 I HA 0.368 4.538 4.170 0.000 0.000 0.292 166 I C -0.041 175.528 176.117 -0.915 0.000 0.998 166 I CA -0.803 60.164 61.300 -0.554 0.000 1.267 166 I CB 1.091 38.923 38.000 -0.280 0.000 1.386 166 I HN 0.615 nan 8.210 nan 0.000 0.476 167 N N 5.531 123.946 118.700 -0.475 0.000 2.421 167 N HA -0.016 4.724 4.740 0.000 0.000 0.260 167 N C 0.191 175.612 175.510 -0.148 0.000 1.173 167 N CA -0.224 52.692 53.050 -0.223 0.000 0.960 167 N CB 0.273 38.781 38.487 0.035 0.000 1.273 167 N HN 0.709 nan 8.380 nan 0.000 0.497 168 D N 1.512 121.816 120.400 -0.159 0.000 2.342 168 D HA 0.051 4.691 4.640 0.000 0.000 0.221 168 D C 0.673 176.928 176.300 -0.074 0.000 1.101 168 D CA -0.006 53.934 54.000 -0.101 0.000 0.837 168 D CB 0.323 41.061 40.800 -0.103 0.000 0.938 168 D HN 0.164 nan 8.370 nan 0.000 0.508 169 K N 0.225 120.589 120.400 -0.061 0.000 2.366 169 K HA 0.209 4.529 4.320 0.000 0.000 0.198 169 K C 1.697 178.269 176.600 -0.047 0.000 1.044 169 K CA 0.962 57.198 56.287 -0.086 0.000 0.973 169 K CB -0.298 32.131 32.500 -0.119 0.000 0.767 169 K HN 0.295 nan 8.250 nan 0.000 0.475 170 G N 0.164 108.951 108.800 -0.022 0.000 2.234 170 G HA2 -0.350 3.610 3.960 0.000 0.000 0.260 170 G HA3 -0.350 3.610 3.960 0.000 0.000 0.260 170 G C 0.066 174.970 174.900 0.007 0.000 0.987 170 G CA 0.960 46.054 45.100 -0.010 0.000 0.625 170 G HN 0.388 nan 8.290 nan 0.000 0.532 171 K N 0.745 121.154 120.400 0.015 0.000 2.316 171 K HA 0.617 4.937 4.320 0.000 0.000 0.234 171 K C 0.273 176.911 176.600 0.064 0.000 1.054 171 K CA -0.633 55.676 56.287 0.036 0.000 0.879 171 K CB 1.072 33.593 32.500 0.035 0.000 1.252 171 K HN 0.446 nan 8.250 nan 0.000 0.471 172 E N 0.388 120.641 120.200 0.088 0.000 2.349 172 E HA 0.299 4.650 4.350 0.000 0.000 0.265 172 E C -0.728 175.967 176.600 0.157 0.000 1.064 172 E CA -0.937 55.538 56.400 0.124 0.000 0.886 172 E CB 1.376 31.158 29.700 0.137 0.000 1.036 172 E HN 0.244 nan 8.360 nan 0.000 0.413 173 V N 2.049 122.085 119.914 0.203 0.000 2.540 173 V HA 0.398 4.518 4.120 0.000 0.000 0.302 173 V C -1.026 175.229 176.094 0.268 0.000 1.035 173 V CA -1.135 61.315 62.300 0.250 0.000 0.873 173 V CB 1.494 33.517 31.823 0.333 0.000 0.992 173 V HN 0.635 nan 8.190 nan 0.000 0.428 174 L N 7.452 128.847 121.223 0.287 0.000 2.265 174 L HA 0.756 5.096 4.340 0.000 0.000 0.288 174 L C -0.312 176.755 176.870 0.330 0.000 1.058 174 L CA 0.249 55.287 54.840 0.331 0.000 0.809 174 L CB 1.389 43.634 42.059 0.311 0.000 1.179 174 L HN 0.901 nan 8.230 nan 0.000 0.429 175 V N 6.454 126.584 119.914 0.359 0.000 2.656 175 V HA 0.704 4.824 4.120 0.000 0.000 0.307 175 V C -1.079 175.306 176.094 0.486 0.000 1.051 175 V CA -0.550 61.959 62.300 0.348 0.000 0.893 175 V CB 1.859 33.864 31.823 0.304 0.000 0.999 175 V HN 0.735 nan 8.190 nan 0.000 0.426 176 L N 6.354 127.818 121.223 0.402 0.000 2.333 176 L HA 0.930 5.270 4.340 0.000 0.000 0.269 176 L C -0.505 176.611 176.870 0.411 0.000 1.010 176 L CA -0.166 54.862 54.840 0.313 0.000 0.818 176 L CB 1.925 44.062 42.059 0.130 0.000 1.306 176 L HN 0.967 nan 8.230 nan 0.000 0.430 177 W N 0.127 121.496 121.300 0.114 0.000 3.042 177 W HA 0.893 5.553 4.660 0.000 0.000 0.342 177 W C -0.722 175.792 176.519 -0.009 0.000 1.240 177 W CA -1.180 56.191 57.345 0.043 0.000 1.166 177 W CB 1.181 30.718 29.460 0.127 0.000 1.469 177 W HN 0.641 nan 8.180 nan 0.000 0.579 178 G N 0.789 109.632 108.800 0.072 0.000 2.533 178 G HA2 0.698 4.659 3.960 0.000 0.000 0.304 178 G HA3 0.698 4.659 3.960 0.000 0.000 0.304 178 G C -1.945 172.859 174.900 -0.159 0.000 1.263 178 G CA -1.192 43.800 45.100 -0.179 0.000 0.964 178 G HN 1.196 nan 8.290 nan 0.000 0.479 179 I N -0.730 119.685 120.570 -0.258 0.000 2.433 179 I HA 0.542 4.712 4.170 0.000 0.000 0.292 179 I C -0.489 175.385 176.117 -0.406 0.000 1.001 179 I CA -0.909 60.194 61.300 -0.327 0.000 1.119 179 I CB 1.994 39.755 38.000 -0.399 0.000 1.289 179 I HN 0.610 nan 8.210 nan 0.000 0.438 180 H N 6.442 125.192 119.070 -0.533 0.000 2.489 180 H HA 0.392 4.948 4.556 0.000 0.000 0.322 180 H C -1.130 173.945 175.328 -0.421 0.000 1.091 180 H CA -0.640 55.133 56.048 -0.458 0.000 1.291 180 H CB 0.800 30.331 29.762 -0.385 0.000 1.436 180 H HN 0.689 nan 8.280 nan 0.000 0.480 181 H N 6.460 125.206 119.070 -0.539 0.000 2.673 181 H HA 0.212 4.768 4.556 0.000 0.000 0.293 181 H C -2.337 172.718 175.328 -0.456 0.000 1.065 181 H CA -1.795 54.036 56.048 -0.362 0.000 1.236 181 H CB 1.247 30.923 29.762 -0.143 0.000 1.389 181 H HN 0.526 nan 8.280 nan 0.000 0.481 182 P HA -0.045 nan 4.420 nan 0.000 0.270 182 P C 1.123 178.458 177.300 0.059 0.000 1.227 182 P CA 0.104 63.187 63.100 -0.028 0.000 0.788 182 P CB 1.092 32.871 31.700 0.132 0.000 0.926 183 S N -0.919 114.845 115.700 0.106 0.000 2.377 183 S HA 0.016 4.486 4.470 0.000 0.000 0.223 183 S C 0.697 175.339 174.600 0.070 0.000 1.030 183 S CA 1.524 59.779 58.200 0.091 0.000 0.970 183 S CB -0.400 62.865 63.200 0.108 0.000 0.830 183 S HN 0.775 nan 8.310 nan 0.000 0.473 184 T N -2.488 112.109 114.554 0.073 0.000 2.883 184 T HA 0.502 4.852 4.350 0.000 0.000 0.301 184 T C 0.717 175.452 174.700 0.059 0.000 1.158 184 T CA -0.324 61.810 62.100 0.057 0.000 1.007 184 T CB 1.382 70.278 68.868 0.047 0.000 1.186 184 T HN -0.129 nan 8.240 nan 0.000 0.499 185 S N 0.808 116.538 115.700 0.050 0.000 2.374 185 S HA -0.125 4.345 4.470 0.000 0.000 0.227 185 S C 2.517 177.142 174.600 0.041 0.000 1.037 185 S CA 1.506 59.735 58.200 0.048 0.000 1.024 185 S CB -1.018 62.205 63.200 0.039 0.000 0.861 185 S HN 0.989 nan 8.310 nan 0.000 0.456 186 A N 2.084 124.924 122.820 0.032 0.000 1.917 186 A HA -0.229 4.091 4.320 0.000 0.000 0.219 186 A C 1.896 179.490 177.584 0.017 0.000 1.182 186 A CA 1.942 53.992 52.037 0.022 0.000 0.633 186 A CB -0.704 18.308 19.000 0.019 0.000 0.819 186 A HN 0.392 nan 8.150 nan 0.000 0.448 187 D N -1.266 119.154 120.400 0.033 0.000 2.103 187 D HA -0.118 4.522 4.640 0.000 0.000 0.199 187 D C 2.128 178.439 176.300 0.018 0.000 0.978 187 D CA 1.672 55.692 54.000 0.033 0.000 0.829 187 D CB -0.400 40.451 40.800 0.084 0.000 0.981 187 D HN 0.582 nan 8.370 nan 0.000 0.464 188 Q N 0.995 120.836 119.800 0.069 0.000 2.077 188 Q HA -0.200 4.140 4.340 0.000 0.000 0.206 188 Q C 2.027 178.065 176.000 0.063 0.000 0.989 188 Q CA 1.741 57.617 55.803 0.122 0.000 0.853 188 Q CB -0.304 28.518 28.738 0.140 0.000 0.907 188 Q HN 0.208 nan 8.270 nan 0.000 0.418 189 Q N -0.718 119.104 119.800 0.037 0.000 2.119 189 Q HA -0.132 4.208 4.340 0.000 0.000 0.201 189 Q C 2.168 178.154 176.000 -0.023 0.000 0.972 189 Q CA 1.561 57.377 55.803 0.021 0.000 0.847 189 Q CB -0.281 28.471 28.738 0.023 0.000 0.903 189 Q HN 0.480 nan 8.270 nan 0.000 0.433 190 S N -0.024 115.646 115.700 -0.050 0.000 2.383 190 S HA -0.102 4.368 4.470 0.000 0.000 0.229 190 S C 1.949 176.448 174.600 -0.168 0.000 1.030 190 S CA 0.995 59.144 58.200 -0.084 0.000 1.002 190 S CB -0.074 63.083 63.200 -0.072 0.000 0.829 190 S HN 0.405 nan 8.310 nan 0.000 0.467 191 L N -1.244 119.798 121.223 -0.302 0.000 2.162 191 L HA 0.122 4.463 4.340 0.000 0.000 0.205 191 L C 1.244 177.788 176.870 -0.542 0.000 1.086 191 L CA 0.840 55.322 54.840 -0.597 0.000 0.778 191 L CB -0.108 41.323 42.059 -1.048 0.000 0.928 191 L HN 0.376 nan 8.230 nan 0.000 0.446 192 Y N -2.522 117.778 120.300 0.000 0.000 2.563 192 Y HA 0.201 4.751 4.550 0.000 0.000 0.250 192 Y C 1.437 177.315 175.900 -0.037 0.000 1.126 192 Y CA -0.372 57.685 58.100 -0.072 0.000 1.231 192 Y CB 0.312 38.605 38.460 -0.279 0.000 1.288 192 Y HN -0.016 nan 8.280 nan 0.000 0.537 193 Q N 0.572 120.428 119.800 0.093 0.000 2.171 193 Q HA -0.269 4.071 4.340 0.000 0.000 0.177 193 Q C -0.570 175.471 176.000 0.069 0.000 2.915 193 Q CA 2.164 58.013 55.803 0.077 0.000 0.195 193 Q CB -1.472 27.327 28.738 0.102 0.000 0.201 193 Q HN 0.465 nan 8.270 nan 0.000 0.378 194 N N 1.469 120.207 118.700 0.063 0.000 2.406 194 N HA 0.442 5.182 4.740 0.000 0.000 0.265 194 N C -0.307 175.228 175.510 0.042 0.000 1.203 194 N CA 0.811 53.887 53.050 0.043 0.000 0.945 194 N CB 0.718 39.216 38.487 0.018 0.000 1.165 194 N HN 0.564 nan 8.380 nan 0.000 0.485 195 A N 1.708 124.557 122.820 0.049 0.000 2.448 195 A HA 0.068 4.389 4.320 0.000 0.000 0.239 195 A C 0.845 178.457 177.584 0.048 0.000 1.080 195 A CA 0.030 52.097 52.037 0.051 0.000 0.779 195 A CB -0.008 19.020 19.000 0.047 0.000 1.026 195 A HN 0.767 nan 8.150 nan 0.000 0.499 196 D N -1.889 118.542 120.400 0.052 0.000 2.723 196 D HA -0.091 4.549 4.640 0.000 0.000 0.236 196 D C 0.239 176.586 176.300 0.078 0.000 1.138 196 D CA 1.210 55.250 54.000 0.066 0.000 0.676 196 D CB -1.357 39.483 40.800 0.067 0.000 1.069 196 D HN 1.079 nan 8.370 nan 0.000 0.430 197 A N 0.469 123.302 122.820 0.022 0.000 2.313 197 A HA 0.615 4.935 4.320 0.000 0.000 0.261 197 A C -0.011 177.605 177.584 0.053 0.000 1.090 197 A CA 0.118 52.122 52.037 -0.056 0.000 0.807 197 A CB 0.524 19.384 19.000 -0.234 0.000 1.055 197 A HN 0.682 nan 8.150 nan 0.000 0.492 198 Y N -2.460 117.821 120.300 -0.031 0.000 2.625 198 Y HA 0.698 5.249 4.550 0.000 0.000 0.338 198 Y C -1.138 174.791 175.900 0.048 0.000 1.123 198 Y CA -1.495 56.620 58.100 0.025 0.000 1.046 198 Y CB 0.902 39.394 38.460 0.054 0.000 1.299 198 Y HN 0.455 nan 8.280 nan 0.000 0.464 199 V N 2.762 122.840 119.914 0.273 0.000 2.735 199 V HA 0.559 4.680 4.120 0.000 0.000 0.310 199 V C -1.410 175.002 176.094 0.530 0.000 1.061 199 V CA -0.784 61.671 62.300 0.257 0.000 0.913 199 V CB 1.842 33.755 31.823 0.150 0.000 1.005 199 V HN 0.787 nan 8.190 nan 0.000 0.428 200 F N 4.020 124.136 119.950 0.278 0.000 2.547 200 F HA 0.842 5.369 4.527 0.000 0.000 0.316 200 F C -1.041 174.789 175.800 0.051 0.000 1.121 200 F CA -0.547 57.568 58.000 0.192 0.000 0.911 200 F CB 1.931 41.023 39.000 0.153 0.000 1.179 200 F HN 0.284 nan 8.300 nan 0.000 0.443 201 V N 4.664 123.852 119.914 -1.210 0.000 2.638 201 V HA 0.894 5.014 4.120 0.000 0.000 0.306 201 V C -0.208 175.144 176.094 -1.235 0.000 1.052 201 V CA -0.493 61.144 62.300 -1.104 0.000 0.885 201 V CB 1.496 32.745 31.823 -0.956 0.000 0.999 201 V HN 1.070 nan 8.190 nan 0.000 0.424 202 G N 1.862 110.212 108.800 -0.750 0.000 2.667 202 G HA2 0.789 4.750 3.960 0.000 0.000 0.298 202 G HA3 0.789 4.750 3.960 0.000 0.000 0.298 202 G C -0.591 174.271 174.900 -0.064 0.000 1.377 202 G CA 0.163 45.120 45.100 -0.239 0.000 0.964 202 G HN 0.890 nan 8.290 nan 0.000 0.493 203 T N -2.558 112.031 114.554 0.058 0.000 2.565 203 T HA 0.518 4.868 4.350 0.000 0.000 0.266 203 T C 1.297 176.048 174.700 0.085 0.000 0.905 203 T CA 0.369 62.507 62.100 0.063 0.000 1.122 203 T CB 1.026 69.937 68.868 0.071 0.000 1.437 203 T HN 0.261 nan 8.240 nan 0.000 0.506 204 S N 0.403 116.148 115.700 0.075 0.000 2.461 204 S HA 0.099 4.569 4.470 0.000 0.000 0.228 204 S C 1.327 175.970 174.600 0.071 0.000 1.005 204 S CA 0.480 58.719 58.200 0.066 0.000 0.942 204 S CB -0.223 63.009 63.200 0.053 0.000 0.776 204 S HN 0.523 nan 8.310 nan 0.000 0.514 205 K N -0.802 119.656 120.400 0.096 0.000 2.464 205 K HA 0.268 4.588 4.320 0.000 0.000 0.206 205 K C -0.403 176.267 176.600 0.116 0.000 1.186 205 K CA -0.044 56.298 56.287 0.092 0.000 0.990 205 K CB 0.212 32.769 32.500 0.096 0.000 1.003 205 K HN 0.368 nan 8.250 nan 0.000 0.562 206 Y N 1.131 121.429 120.300 -0.004 0.000 2.360 206 Y HA 0.470 5.020 4.550 0.000 0.000 0.337 206 Y C -0.723 175.139 175.900 -0.065 0.000 1.039 206 Y CA -0.653 57.430 58.100 -0.030 0.000 1.109 206 Y CB 1.697 40.143 38.460 -0.024 0.000 1.201 206 Y HN -0.118 nan 8.280 nan 0.000 0.458 207 S N 6.304 121.728 115.700 -0.460 0.000 2.652 207 S HA 0.490 4.961 4.470 0.000 0.000 0.273 207 S C -1.842 172.466 174.600 -0.486 0.000 1.172 207 S CA -0.800 57.227 58.200 -0.288 0.000 1.009 207 S CB 0.529 63.757 63.200 0.045 0.000 1.094 207 S HN 0.764 nan 8.310 nan 0.000 0.471 208 K N 3.318 123.370 120.400 -0.579 0.000 2.543 208 K HA 0.440 4.760 4.320 0.000 0.000 0.255 208 K C -1.555 174.717 176.600 -0.547 0.000 0.934 208 K CA -0.709 55.218 56.287 -0.599 0.000 0.810 208 K CB 1.588 33.590 32.500 -0.830 0.000 1.315 208 K HN 0.545 nan 8.250 nan 0.000 0.433 209 K N 3.836 124.034 120.400 -0.337 0.000 2.156 209 K HA 0.410 4.730 4.320 0.000 0.000 0.271 209 K C -1.395 174.976 176.600 -0.382 0.000 0.995 209 K CA -0.508 55.713 56.287 -0.108 0.000 0.890 209 K CB 0.590 33.116 32.500 0.043 0.000 1.073 209 K HN 0.388 nan 8.250 nan 0.000 0.454 210 F N 2.251 122.258 119.950 0.094 0.000 2.532 210 F HA 0.470 4.997 4.527 0.000 0.000 0.321 210 F C 0.094 175.952 175.800 0.097 0.000 1.089 210 F CA -0.915 57.126 58.000 0.069 0.000 0.926 210 F CB 1.952 40.967 39.000 0.025 0.000 1.168 210 F HN 0.202 nan 8.300 nan 0.000 0.459 211 K N 2.390 122.960 120.400 0.283 0.000 2.316 211 K HA 0.501 4.822 4.320 0.000 0.000 0.251 211 K C -2.795 173.930 176.600 0.209 0.000 0.934 211 K CA -2.079 54.328 56.287 0.199 0.000 0.802 211 K CB 2.232 34.822 32.500 0.150 0.000 1.171 211 K HN 0.210 nan 8.250 nan 0.000 0.426 212 P HA 0.034 nan 4.420 nan 0.000 0.267 212 P C -1.186 176.278 177.300 0.273 0.000 1.205 212 P CA 0.005 63.200 63.100 0.159 0.000 0.765 212 P CB 0.440 32.159 31.700 0.031 0.000 0.828 213 E N 2.800 123.282 120.200 0.471 0.000 1.986 213 E HA 0.229 4.579 4.350 0.000 0.000 0.264 213 E C -0.267 176.395 176.600 0.105 0.000 1.023 213 E CA -0.367 56.112 56.400 0.132 0.000 0.834 213 E CB 0.002 29.635 29.700 -0.111 0.000 1.111 213 E HN 0.418 nan 8.360 nan 0.000 0.417 214 I N 3.040 123.665 120.570 0.093 0.000 2.379 214 I HA 0.368 4.538 4.170 0.000 0.000 0.290 214 I C 0.221 176.366 176.117 0.047 0.000 1.063 214 I CA 0.211 61.555 61.300 0.073 0.000 1.351 214 I CB 0.748 38.791 38.000 0.072 0.000 1.410 214 I HN 0.448 nan 8.210 nan 0.000 0.505 215 A N 6.466 129.312 122.820 0.042 0.000 2.569 215 A HA 0.532 4.853 4.320 0.000 0.000 0.292 215 A C -1.217 176.387 177.584 0.034 0.000 1.032 215 A CA -0.673 51.382 52.037 0.031 0.000 0.669 215 A CB 0.823 19.833 19.000 0.017 0.000 1.290 215 A HN 0.706 nan 8.150 nan 0.000 0.422 216 I N 0.941 121.529 120.570 0.030 0.000 2.312 216 I HA 0.715 4.885 4.170 0.000 0.000 0.291 216 I C -0.051 176.079 176.117 0.023 0.000 1.031 216 I CA -0.431 60.888 61.300 0.032 0.000 1.293 216 I CB 0.586 38.605 38.000 0.032 0.000 1.403 216 I HN 0.653 nan 8.210 nan 0.000 0.484 217 R N 7.017 127.532 120.500 0.024 0.000 2.532 217 R HA 0.551 4.891 4.340 0.000 0.000 0.272 217 R C -2.463 173.845 176.300 0.013 0.000 1.032 217 R CA -1.707 54.402 56.100 0.015 0.000 1.089 217 R CB -0.015 30.294 30.300 0.014 0.000 1.098 217 R HN 0.458 nan 8.270 nan 0.000 0.526 218 P HA -0.032 nan 4.420 nan 0.000 0.265 218 P C -0.796 176.505 177.300 0.002 0.000 1.193 218 P CA 0.227 63.330 63.100 0.006 0.000 0.765 218 P CB 0.428 32.131 31.700 0.005 0.000 0.823 219 K N 1.738 122.138 120.400 0.000 0.000 2.451 219 K HA 0.203 4.523 4.320 0.000 0.000 0.280 219 K C -0.469 176.122 176.600 -0.016 0.000 1.020 219 K CA 0.206 56.489 56.287 -0.008 0.000 1.008 219 K CB 0.191 32.690 32.500 -0.003 0.000 0.917 219 K HN 0.215 nan 8.250 nan 0.000 0.478 220 V N 4.329 124.222 119.914 -0.035 0.000 2.638 220 V HA 0.238 4.358 4.120 0.000 0.000 0.306 220 V C 0.015 176.072 176.094 -0.063 0.000 1.052 220 V CA -0.981 61.296 62.300 -0.039 0.000 0.885 220 V CB 1.676 33.479 31.823 -0.033 0.000 0.999 220 V HN 0.862 nan 8.190 nan 0.000 0.424 221 R N 2.698 123.173 120.500 -0.041 0.000 3.266 221 R HA -0.265 4.075 4.340 0.000 0.000 0.245 221 R C 0.502 176.775 176.300 -0.045 0.000 0.941 221 R CA 0.988 57.066 56.100 -0.038 0.000 0.638 221 R CB -1.331 28.945 30.300 -0.040 0.000 1.019 221 R HN 1.008 nan 8.270 nan 0.000 0.462 222 D N -1.584 118.798 120.400 -0.030 0.000 3.046 222 D HA -0.161 4.479 4.640 0.000 0.000 0.210 222 D C -0.707 175.579 176.300 -0.024 0.000 1.124 222 D CA 1.789 55.779 54.000 -0.016 0.000 0.986 222 D CB -0.035 40.767 40.800 0.002 0.000 1.118 222 D HN 0.371 nan 8.370 nan 0.000 0.416 223 Q N -0.046 119.711 119.800 -0.072 0.000 2.293 223 Q HA 0.405 4.746 4.340 0.000 0.000 0.261 223 Q C 0.609 176.587 176.000 -0.037 0.000 0.960 223 Q CA -0.192 55.557 55.803 -0.089 0.000 0.882 223 Q CB 1.544 30.079 28.738 -0.338 0.000 1.275 223 Q HN 0.396 nan 8.270 nan 0.000 0.445 224 E N 0.837 121.054 120.200 0.028 0.000 2.460 224 E HA 0.146 4.496 4.350 0.000 0.000 0.200 224 E C 0.773 177.418 176.600 0.075 0.000 1.011 224 E CA 0.031 56.456 56.400 0.042 0.000 0.912 224 E CB 0.696 30.425 29.700 0.048 0.000 0.953 224 E HN 0.673 nan 8.360 nan 0.000 0.494 225 G N 0.849 109.734 108.800 0.141 0.000 2.588 225 G HA2 0.356 4.316 3.960 0.000 0.000 0.278 225 G HA3 0.356 4.316 3.960 0.000 0.000 0.278 225 G C 0.070 175.103 174.900 0.222 0.000 1.307 225 G CA -0.403 44.818 45.100 0.201 0.000 1.016 225 G HN -0.104 nan 8.290 nan 0.000 0.503 226 R N -1.391 119.284 120.500 0.292 0.000 2.764 226 R HA 0.492 4.832 4.340 0.000 0.000 0.270 226 R C -1.130 175.386 176.300 0.361 0.000 1.014 226 R CA -0.770 55.528 56.100 0.330 0.000 0.904 226 R CB 1.889 32.274 30.300 0.142 0.000 1.236 226 R HN 0.514 nan 8.270 nan 0.000 0.466 227 M N 1.533 121.275 119.600 0.236 0.000 2.327 227 M HA 0.394 4.874 4.480 0.000 0.000 0.298 227 M C -1.111 174.919 176.300 -0.449 0.000 1.065 227 M CA -0.793 54.404 55.300 -0.171 0.000 0.916 227 M CB 2.259 34.608 32.600 -0.419 0.000 1.630 227 M HN 0.334 nan 8.290 nan 0.000 0.442 228 N N 2.217 120.660 118.700 -0.428 0.000 2.443 228 N HA 0.457 5.197 4.740 0.000 0.000 0.295 228 N C -1.727 173.236 175.510 -0.912 0.000 1.076 228 N CA -0.165 52.565 53.050 -0.534 0.000 0.919 228 N CB 1.123 39.516 38.487 -0.156 0.000 1.176 228 N HN 0.394 nan 8.380 nan 0.000 0.487 229 Y N 1.140 121.024 120.300 -0.695 0.000 2.341 229 Y HA 0.422 4.972 4.550 0.000 0.000 0.337 229 Y C -0.395 174.743 175.900 -1.269 0.000 1.014 229 Y CA -0.533 56.991 58.100 -0.959 0.000 1.111 229 Y CB 0.851 38.541 38.460 -1.283 0.000 1.194 229 Y HN 0.395 nan 8.280 nan 0.000 0.462 230 Y N 2.090 121.913 120.300 -0.794 0.000 2.570 230 Y HA 0.551 5.101 4.550 0.000 0.000 0.345 230 Y C -0.618 174.736 175.900 -0.910 0.000 1.014 230 Y CA -1.594 55.936 58.100 -0.951 0.000 1.063 230 Y CB 2.024 39.566 38.460 -1.531 0.000 1.272 230 Y HN 0.683 nan 8.280 nan 0.000 0.477 231 W N 0.107 121.065 121.300 -0.570 0.000 3.137 231 W HA 0.732 5.392 4.660 0.000 0.000 0.324 231 W C -2.060 174.428 176.519 -0.051 0.000 1.253 231 W CA -1.018 56.172 57.345 -0.257 0.000 1.183 231 W CB 1.571 31.028 29.460 -0.004 0.000 1.424 231 W HN 0.594 nan 8.180 nan 0.000 0.566 232 T N 1.454 116.210 114.554 0.337 0.000 2.853 232 T HA 0.569 4.920 4.350 0.000 0.000 0.311 232 T C -1.654 173.259 174.700 0.355 0.000 1.307 232 T CA -0.626 61.554 62.100 0.134 0.000 1.019 232 T CB 1.529 70.289 68.868 -0.180 0.000 1.264 232 T HN 0.446 nan 8.240 nan 0.000 0.497 233 L N 3.458 124.861 121.223 0.301 0.000 2.265 233 L HA 0.576 4.916 4.340 0.000 0.000 0.289 233 L C -0.270 176.722 176.870 0.202 0.000 1.033 233 L CA -0.987 54.030 54.840 0.294 0.000 0.814 233 L CB 1.640 43.882 42.059 0.305 0.000 1.203 233 L HN 0.384 nan 8.230 nan 0.000 0.423 234 V N 3.521 123.556 119.914 0.202 0.000 2.432 234 V HA 0.147 4.267 4.120 0.000 0.000 0.271 234 V C 0.482 176.663 176.094 0.144 0.000 1.046 234 V CA -0.773 61.626 62.300 0.165 0.000 0.945 234 V CB 0.844 32.785 31.823 0.196 0.000 0.992 234 V HN 0.697 nan 8.190 nan 0.000 0.471 235 E N 5.913 126.179 120.200 0.110 0.000 2.408 235 E HA 0.189 4.540 4.350 0.000 0.000 0.259 235 E C -2.452 174.189 176.600 0.069 0.000 1.110 235 E CA -1.741 54.712 56.400 0.088 0.000 0.929 235 E CB 0.085 29.828 29.700 0.071 0.000 0.971 235 E HN 0.434 nan 8.360 nan 0.000 0.438 236 P HA -0.056 nan 4.420 nan 0.000 0.263 236 P C 0.627 177.934 177.300 0.012 0.000 1.195 236 P CA 1.192 64.309 63.100 0.029 0.000 0.762 236 P CB 0.384 32.098 31.700 0.023 0.000 0.799 237 G N 1.929 110.721 108.800 -0.013 0.000 2.241 237 G HA2 -0.225 3.735 3.960 0.000 0.000 0.244 237 G HA3 -0.225 3.735 3.960 0.000 0.000 0.244 237 G C 0.320 175.205 174.900 -0.024 0.000 0.998 237 G CA 0.115 45.200 45.100 -0.025 0.000 0.621 237 G HN 0.593 nan 8.290 nan 0.000 0.519 238 D N 0.742 121.140 120.400 -0.003 0.000 2.383 238 D HA 0.593 5.233 4.640 0.000 0.000 0.248 238 D C 0.415 176.708 176.300 -0.012 0.000 1.170 238 D CA 0.061 54.066 54.000 0.009 0.000 0.977 238 D CB 0.853 41.677 40.800 0.040 0.000 1.120 238 D HN 0.544 nan 8.370 nan 0.000 0.481 239 K N 1.410 121.814 120.400 0.007 0.000 2.375 239 K HA 0.555 4.875 4.320 0.000 0.000 0.249 239 K C -1.398 175.233 176.600 0.052 0.000 0.942 239 K CA -0.848 55.444 56.287 0.008 0.000 0.806 239 K CB 1.442 33.943 32.500 0.001 0.000 1.227 239 K HN 0.473 nan 8.250 nan 0.000 0.430 240 I N 3.141 123.771 120.570 0.101 0.000 2.433 240 I HA 0.374 4.545 4.170 0.000 0.000 0.292 240 I C -1.058 175.089 176.117 0.051 0.000 1.001 240 I CA -0.295 61.021 61.300 0.027 0.000 1.119 240 I CB 1.950 39.967 38.000 0.028 0.000 1.289 240 I HN 0.952 nan 8.210 nan 0.000 0.438 241 T N 3.380 117.878 114.554 -0.094 0.000 2.887 241 T HA 0.596 4.947 4.350 0.000 0.000 0.288 241 T C -0.888 173.656 174.700 -0.259 0.000 1.021 241 T CA -0.503 61.598 62.100 0.001 0.000 1.000 241 T CB 1.299 70.234 68.868 0.110 0.000 1.034 241 T HN 0.295 nan 8.240 nan 0.000 0.467 242 F N 0.907 120.871 119.950 0.023 0.000 2.495 242 F HA 0.668 5.195 4.527 0.000 0.000 0.327 242 F C 0.503 176.328 175.800 0.043 0.000 1.103 242 F CA -0.739 57.231 58.000 -0.051 0.000 0.949 242 F CB 2.132 41.069 39.000 -0.104 0.000 1.142 242 F HN 0.750 nan 8.300 nan 0.000 0.457 243 E N 1.974 122.325 120.200 0.251 0.000 2.292 243 E HA 0.821 5.171 4.350 0.000 0.000 0.272 243 E C -1.847 174.826 176.600 0.121 0.000 0.881 243 E CA -0.886 55.648 56.400 0.224 0.000 0.754 243 E CB 2.193 32.092 29.700 0.332 0.000 1.201 243 E HN 0.765 nan 8.360 nan 0.000 0.425 244 A N 1.723 124.531 122.820 -0.021 0.000 2.577 244 A HA 0.418 4.738 4.320 0.000 0.000 0.297 244 A C -0.301 177.175 177.584 -0.180 0.000 1.060 244 A CA -0.325 51.601 52.037 -0.184 0.000 0.697 244 A CB 1.482 20.419 19.000 -0.105 0.000 1.281 244 A HN 0.589 nan 8.150 nan 0.000 0.402 245 T N -1.363 112.928 114.554 -0.438 0.000 3.174 245 T HA 0.590 4.941 4.350 0.000 0.000 0.269 245 T C 0.647 174.947 174.700 -0.667 0.000 1.017 245 T CA 0.521 62.466 62.100 -0.257 0.000 0.899 245 T CB -0.178 68.539 68.868 -0.253 0.000 1.077 245 T HN 2.445 nan 8.240 nan 0.000 0.552 246 G N 0.728 109.004 108.800 -0.874 0.000 2.350 246 G HA2 0.354 4.314 3.960 0.000 0.000 0.304 246 G HA3 0.354 4.314 3.960 0.000 0.000 0.304 246 G C -0.466 173.832 174.900 -1.003 0.000 1.421 246 G CA -0.284 44.028 45.100 -1.313 0.000 0.934 246 G HN 0.101 nan 8.290 nan 0.000 0.632 247 N N -2.729 115.011 118.700 -1.601 0.000 2.936 247 N HA -0.192 4.548 4.740 0.000 0.000 0.236 247 N C 0.154 175.379 175.510 -0.475 0.000 0.930 247 N CA 1.330 53.779 53.050 -1.003 0.000 0.966 247 N CB -0.838 37.242 38.487 -0.677 0.000 1.090 247 N HN 1.083 nan 8.380 nan 0.000 0.592 248 L N 1.086 122.093 121.223 -0.360 0.000 2.265 248 L HA 0.558 4.898 4.340 0.000 0.000 0.288 248 L C -0.189 176.566 176.870 -0.191 0.000 1.058 248 L CA -0.914 53.786 54.840 -0.233 0.000 0.809 248 L CB 1.241 43.176 42.059 -0.206 0.000 1.179 248 L HN 0.023 nan 8.230 nan 0.000 0.429 249 V N 6.908 126.717 119.914 -0.176 0.000 2.364 249 V HA 0.489 4.609 4.120 0.000 0.000 0.272 249 V C -0.398 175.646 176.094 -0.082 0.000 1.036 249 V CA -0.351 61.871 62.300 -0.131 0.000 0.880 249 V CB 1.472 33.199 31.823 -0.160 0.000 0.991 249 V HN 0.617 nan 8.190 nan 0.000 0.460 250 V N 9.100 128.908 119.914 -0.177 0.000 2.644 250 V HA 0.508 4.628 4.120 0.000 0.000 0.295 250 V C -1.968 174.073 176.094 -0.089 0.000 1.053 250 V CA -1.841 60.277 62.300 -0.304 0.000 0.987 250 V CB 2.044 33.480 31.823 -0.645 0.000 1.006 250 V HN 0.927 nan 8.190 nan 0.000 0.472 251 P HA 0.276 nan 4.420 nan 0.000 0.272 251 P C -0.121 177.243 177.300 0.106 0.000 1.223 251 P CA -0.054 63.077 63.100 0.052 0.000 0.784 251 P CB 0.803 32.525 31.700 0.036 0.000 0.923 252 R N 1.350 121.849 120.500 -0.002 0.000 2.302 252 R HA 0.176 4.516 4.340 0.000 0.000 0.187 252 R C -0.235 175.761 176.300 -0.506 0.000 0.904 252 R CA 0.286 56.305 56.100 -0.134 0.000 1.105 252 R CB 0.325 30.592 30.300 -0.055 0.000 1.239 252 R HN 0.390 nan 8.270 nan 0.000 0.620 253 Y N 0.231 120.356 120.300 -0.292 0.000 2.377 253 Y HA 0.658 5.208 4.550 0.000 0.000 0.339 253 Y C 0.111 175.550 175.900 -0.768 0.000 1.011 253 Y CA -0.693 57.063 58.100 -0.574 0.000 1.093 253 Y CB 2.169 40.329 38.460 -0.501 0.000 1.201 253 Y HN 0.178 nan 8.280 nan 0.000 0.455 254 A N 2.259 124.463 122.820 -1.027 0.000 2.414 254 A HA 0.907 5.227 4.320 0.000 0.000 0.278 254 A C -1.906 174.983 177.584 -1.158 0.000 1.228 254 A CA -0.690 50.814 52.037 -0.889 0.000 0.857 254 A CB 0.934 19.527 19.000 -0.679 0.000 1.389 254 A HN 0.569 nan 8.150 nan 0.000 0.452 255 F N -0.261 119.583 119.950 -0.176 0.000 2.539 255 F HA 0.598 5.125 4.527 0.000 0.000 0.328 255 F C 0.573 176.346 175.800 -0.045 0.000 1.148 255 F CA -0.421 57.455 58.000 -0.207 0.000 0.940 255 F CB 1.915 40.660 39.000 -0.425 0.000 1.194 255 F HN 0.653 nan 8.300 nan 0.000 0.438 256 A N 6.326 129.237 122.820 0.152 0.000 2.362 256 A HA 0.851 5.171 4.320 0.000 0.000 0.276 256 A C -0.254 177.323 177.584 -0.011 0.000 1.153 256 A CA -0.236 51.849 52.037 0.080 0.000 0.813 256 A CB 0.229 19.228 19.000 -0.001 0.000 1.081 256 A HN 0.875 nan 8.150 nan 0.000 0.507 257 M N 0.696 120.333 119.600 0.062 0.000 2.603 257 M HA 0.665 5.145 4.480 0.000 0.000 0.275 257 M C -1.142 175.213 176.300 0.091 0.000 1.226 257 M CA -0.553 54.810 55.300 0.104 0.000 0.870 257 M CB 1.888 34.630 32.600 0.236 0.000 1.716 257 M HN 0.470 nan 8.290 nan 0.000 0.482 258 E N 1.332 121.572 120.200 0.066 0.000 2.235 258 E HA 0.503 4.853 4.350 0.000 0.000 0.252 258 E C -1.251 175.354 176.600 0.009 0.000 0.886 258 E CA -0.581 55.840 56.400 0.035 0.000 0.767 258 E CB 1.530 31.238 29.700 0.013 0.000 1.205 258 E HN 0.576 nan 8.360 nan 0.000 0.421 259 R N 1.840 122.356 120.500 0.026 0.000 2.738 259 R HA 0.141 4.481 4.340 0.000 0.000 0.268 259 R C 1.049 177.337 176.300 -0.019 0.000 1.062 259 R CA 0.093 56.193 56.100 0.001 0.000 1.158 259 R CB 0.317 30.639 30.300 0.036 0.000 1.046 259 R HN 0.492 nan 8.270 nan 0.000 0.493 260 N N -0.309 118.368 118.700 -0.038 0.000 2.433 260 N HA 0.265 5.005 4.740 0.000 0.000 0.213 260 N C -0.328 175.177 175.510 -0.008 0.000 1.032 260 N CA 1.193 54.222 53.050 -0.034 0.000 1.047 260 N CB 0.403 38.857 38.487 -0.055 0.000 1.293 260 N HN 0.569 nan 8.380 nan 0.000 0.524 261 A N -1.252 121.567 122.820 -0.002 0.000 2.590 261 A HA 0.420 4.741 4.320 0.000 0.000 0.286 261 A C -0.841 176.749 177.584 0.010 0.000 1.022 261 A CA -0.042 52.000 52.037 0.008 0.000 0.558 261 A CB -0.595 18.408 19.000 0.005 0.000 1.544 261 A HN 0.235 nan 8.150 nan 0.000 0.697 262 G N 0.507 109.313 108.800 0.010 0.000 2.508 262 G HA2 0.523 4.483 3.960 0.000 0.000 0.301 262 G HA3 0.523 4.483 3.960 0.000 0.000 0.301 262 G C 0.066 174.971 174.900 0.009 0.000 0.965 262 G CA 1.053 46.159 45.100 0.010 0.000 1.339 262 G HN 1.069 nan 8.290 nan 0.000 0.455 263 S N 0.986 116.698 115.700 0.021 0.000 2.788 263 S HA 0.959 5.430 4.470 0.000 0.000 0.291 263 S C 0.488 175.104 174.600 0.028 0.000 1.061 263 S CA 0.093 58.312 58.200 0.032 0.000 0.923 263 S CB 1.562 64.811 63.200 0.081 0.000 1.339 263 S HN 1.074 nan 8.310 nan 0.000 0.591 264 G N -0.159 108.671 108.800 0.049 0.000 2.663 264 G HA2 0.622 4.582 3.960 0.000 0.000 0.299 264 G HA3 0.622 4.582 3.960 0.000 0.000 0.299 264 G C -2.141 172.788 174.900 0.048 0.000 1.372 264 G CA -0.581 44.532 45.100 0.021 0.000 0.781 264 G HN 0.563 nan 8.290 nan 0.000 0.491 265 I N 0.815 121.383 120.570 -0.004 0.000 2.433 265 I HA 0.479 4.649 4.170 0.000 0.000 0.292 265 I C 0.069 176.175 176.117 -0.018 0.000 1.001 265 I CA -0.784 60.504 61.300 -0.020 0.000 1.119 265 I CB 1.925 39.869 38.000 -0.092 0.000 1.289 265 I HN 0.594 nan 8.210 nan 0.000 0.438 266 I N 6.065 126.646 120.570 0.018 0.000 2.441 266 I HA 0.665 4.835 4.170 0.000 0.000 0.295 266 I C -0.637 175.448 176.117 -0.054 0.000 0.994 266 I CA -0.875 60.410 61.300 -0.025 0.000 1.144 266 I CB 1.653 39.637 38.000 -0.028 0.000 1.314 266 I HN 0.549 nan 8.210 nan 0.000 0.445 267 I N 4.552 125.080 120.570 -0.069 0.000 2.297 267 I HA 0.732 4.902 4.170 0.000 0.000 0.291 267 I C -0.224 175.857 176.117 -0.060 0.000 1.033 267 I CA 0.347 61.602 61.300 -0.073 0.000 1.253 267 I CB 1.000 38.958 38.000 -0.070 0.000 1.396 267 I HN 0.682 nan 8.210 nan 0.000 0.476 268 S N 3.705 119.375 115.700 -0.049 0.000 2.552 268 S HA 0.441 4.912 4.470 0.000 0.000 0.272 268 S C -0.549 174.049 174.600 -0.004 0.000 1.150 268 S CA -0.643 57.537 58.200 -0.033 0.000 0.849 268 S CB 1.562 64.738 63.200 -0.041 0.000 1.113 268 S HN 0.672 nan 8.310 nan 0.000 0.458 269 D N 1.662 122.062 120.400 -0.000 0.000 2.369 269 D HA 0.180 4.820 4.640 0.000 0.000 0.211 269 D C 0.058 176.371 176.300 0.022 0.000 1.077 269 D CA 0.299 54.309 54.000 0.017 0.000 0.842 269 D CB 0.489 41.294 40.800 0.008 0.000 0.947 269 D HN 0.537 nan 8.370 nan 0.000 0.509 270 T N 3.875 118.439 114.554 0.016 0.000 2.928 270 T HA 0.120 4.470 4.350 0.000 0.000 0.305 270 T C -2.145 172.568 174.700 0.021 0.000 1.035 270 T CA -0.727 61.387 62.100 0.022 0.000 1.145 270 T CB 1.077 69.951 68.868 0.009 0.000 0.963 270 T HN 0.072 nan 8.240 nan 0.000 0.545 271 P HA 0.226 nan 4.420 nan 0.000 0.274 271 P C -0.345 176.927 177.300 -0.047 0.000 1.231 271 P CA -0.499 62.576 63.100 -0.042 0.000 0.790 271 P CB 0.718 32.411 31.700 -0.011 0.000 0.951 272 V N 3.288 123.075 119.914 -0.212 0.000 2.509 272 V HA 0.345 4.465 4.120 0.000 0.000 0.284 272 V C -0.803 175.147 176.094 -0.240 0.000 1.047 272 V CA -0.075 62.116 62.300 -0.180 0.000 0.952 272 V CB 0.174 31.822 31.823 -0.292 0.000 0.988 272 V HN 0.570 nan 8.190 nan 0.000 0.469 273 H N 2.954 121.985 119.070 -0.065 0.000 2.821 273 H HA 0.451 5.007 4.556 0.000 0.000 0.373 273 H C -1.018 174.292 175.328 -0.030 0.000 1.165 273 H CA -0.551 55.470 56.048 -0.045 0.000 1.154 273 H CB 1.639 31.386 29.762 -0.025 0.000 1.765 273 H HN 0.766 nan 8.280 nan 0.000 0.549 274 D N 1.404 121.871 120.400 0.112 0.000 2.346 274 D HA 0.251 4.891 4.640 0.000 0.000 0.260 274 D C -1.070 175.281 176.300 0.086 0.000 1.252 274 D CA 0.354 54.395 54.000 0.069 0.000 0.895 274 D CB -0.071 40.757 40.800 0.047 0.000 1.097 274 D HN 0.510 nan 8.370 nan 0.000 0.489 275 c N 4.979 123.617 118.600 0.064 0.000 3.244 275 c HA 0.328 4.898 4.570 0.000 0.000 0.442 275 c C -1.740 172.378 174.090 0.047 0.000 0.949 275 c CA -0.978 55.383 56.329 0.054 0.000 1.132 275 c CB 0.632 43.188 42.510 0.078 0.000 1.561 275 c HN 0.646 nan 8.230 nan 0.000 0.639 276 N N 2.837 121.557 118.700 0.033 0.000 2.392 276 N HA 0.727 5.467 4.740 0.000 0.000 0.283 276 N C -0.722 174.803 175.510 0.025 0.000 1.003 276 N CA 0.299 53.368 53.050 0.031 0.000 0.892 276 N CB 2.175 40.676 38.487 0.023 0.000 1.193 276 N HN 0.898 nan 8.380 nan 0.000 0.487 277 T N -0.423 114.147 114.554 0.027 0.000 2.841 277 T HA 0.430 4.780 4.350 0.000 0.000 0.296 277 T C 0.661 175.362 174.700 0.003 0.000 1.166 277 T CA -0.335 61.772 62.100 0.012 0.000 1.007 277 T CB 0.931 69.803 68.868 0.008 0.000 1.253 277 T HN 0.530 nan 8.240 nan 0.000 0.511 278 T N -1.633 112.916 114.554 -0.008 0.000 3.040 278 T HA 0.330 4.680 4.350 0.000 0.000 0.266 278 T C 0.394 175.075 174.700 -0.031 0.000 1.005 278 T CA -0.263 61.828 62.100 -0.016 0.000 0.906 278 T CB -0.368 68.493 68.868 -0.011 0.000 1.082 278 T HN 0.569 nan 8.240 nan 0.000 0.531 279 c N 1.920 120.498 118.600 -0.037 0.000 2.642 279 c HA 0.782 5.352 4.570 0.000 0.000 0.344 279 c C -1.677 172.369 174.090 -0.073 0.000 1.110 279 c CA -0.357 55.940 56.329 -0.053 0.000 1.298 279 c CB 1.021 43.515 42.510 -0.027 0.000 1.827 279 c HN 0.614 nan 8.230 nan 0.000 0.467 280 Q N 3.012 122.732 119.800 -0.132 0.000 2.356 280 Q HA 0.787 5.127 4.340 0.000 0.000 0.270 280 Q C -0.249 175.633 176.000 -0.196 0.000 1.058 280 Q CA 0.031 55.730 55.803 -0.173 0.000 0.802 280 Q CB 2.113 30.673 28.738 -0.297 0.000 1.303 280 Q HN 0.956 nan 8.270 nan 0.000 0.444 281 T N 0.072 114.514 114.554 -0.188 0.000 2.907 281 T HA 0.620 4.970 4.350 0.000 0.000 0.290 281 T C -2.120 172.396 174.700 -0.306 0.000 1.066 281 T CA -2.100 59.840 62.100 -0.266 0.000 1.012 281 T CB 1.457 70.178 68.868 -0.244 0.000 1.184 281 T HN 0.423 nan 8.240 nan 0.000 0.522 282 P HA 0.071 nan 4.420 nan 0.000 0.225 282 P C 0.940 178.082 177.300 -0.262 0.000 1.148 282 P CA 0.895 63.795 63.100 -0.335 0.000 0.779 282 P CB 0.092 31.538 31.700 -0.423 0.000 0.780 283 K N -1.560 118.640 120.400 -0.334 0.000 2.323 283 K HA 0.318 4.638 4.320 0.000 0.000 0.197 283 K C 1.036 177.410 176.600 -0.377 0.000 1.043 283 K CA 0.557 56.636 56.287 -0.348 0.000 0.997 283 K CB 0.253 32.445 32.500 -0.514 0.000 0.807 283 K HN 0.161 nan 8.250 nan 0.000 0.497 284 G N 0.102 108.730 108.800 -0.287 0.000 2.336 284 G HA2 0.365 4.325 3.960 0.000 0.000 0.300 284 G HA3 0.365 4.325 3.960 0.000 0.000 0.300 284 G C -1.829 173.044 174.900 -0.045 0.000 1.375 284 G CA -0.556 44.496 45.100 -0.080 0.000 0.885 284 G HN 0.110 nan 8.290 nan 0.000 0.599 285 A N -0.592 122.251 122.820 0.037 0.000 2.302 285 A HA 0.838 5.158 4.320 0.000 0.000 0.285 285 A C -0.046 177.573 177.584 0.059 0.000 1.105 285 A CA -0.446 51.604 52.037 0.021 0.000 0.816 285 A CB 0.513 19.525 19.000 0.020 0.000 1.067 285 A HN 0.915 nan 8.150 nan 0.000 0.489 286 I N 1.866 122.457 120.570 0.034 0.000 2.382 286 I HA 0.204 4.374 4.170 0.000 0.000 0.286 286 I C -0.428 175.703 176.117 0.023 0.000 1.002 286 I CA -0.479 60.849 61.300 0.046 0.000 1.135 286 I CB 1.675 39.704 38.000 0.048 0.000 1.288 286 I HN 0.665 nan 8.210 nan 0.000 0.448 287 N N 4.801 123.514 118.700 0.021 0.000 2.609 287 N HA 0.367 5.107 4.740 0.000 0.000 0.234 287 N C -1.049 174.466 175.510 0.007 0.000 1.001 287 N CA 0.040 53.095 53.050 0.009 0.000 0.926 287 N CB 1.045 39.535 38.487 0.005 0.000 1.130 287 N HN 0.601 nan 8.380 nan 0.000 0.510 288 T N 0.666 115.222 114.554 0.003 0.000 2.889 288 T HA 0.297 4.647 4.350 0.000 0.000 0.315 288 T C 0.303 174.994 174.700 -0.015 0.000 1.291 288 T CA -0.501 61.597 62.100 -0.002 0.000 1.028 288 T CB 1.217 70.089 68.868 0.007 0.000 1.235 288 T HN 0.253 nan 8.240 nan 0.000 0.491 289 S N 2.298 117.986 115.700 -0.020 0.000 2.503 289 S HA 0.373 4.843 4.470 0.000 0.000 0.217 289 S C 0.659 175.227 174.600 -0.053 0.000 0.999 289 S CA -0.167 58.014 58.200 -0.032 0.000 0.914 289 S CB -0.316 62.869 63.200 -0.025 0.000 0.782 289 S HN 0.550 nan 8.310 nan 0.000 0.520 290 L N 2.383 123.576 121.223 -0.051 0.000 2.418 290 L HA 0.328 4.668 4.340 0.000 0.000 0.265 290 L C -1.247 175.529 176.870 -0.156 0.000 1.143 290 L CA -1.568 53.224 54.840 -0.081 0.000 0.809 290 L CB 0.454 42.495 42.059 -0.030 0.000 1.124 290 L HN 0.065 nan 8.230 nan 0.000 0.456 291 P HA 0.030 nan 4.420 nan 0.000 0.235 291 P C -0.364 176.521 177.300 -0.692 0.000 1.177 291 P CA 0.899 63.626 63.100 -0.622 0.000 0.785 291 P CB 0.335 31.404 31.700 -1.051 0.000 0.885 292 F N 0.293 120.246 119.950 0.005 0.000 2.576 292 F HA 0.536 5.063 4.527 0.000 0.000 0.313 292 F C 0.179 175.986 175.800 0.011 0.000 1.078 292 F CA -0.975 57.025 58.000 -0.001 0.000 0.921 292 F CB 1.582 40.566 39.000 -0.026 0.000 1.232 292 F HN -0.250 nan 8.300 nan 0.000 0.459 293 Q N 0.285 120.220 119.800 0.225 0.000 2.416 293 Q HA 0.523 4.863 4.340 0.000 0.000 0.281 293 Q C -1.125 174.961 176.000 0.143 0.000 1.067 293 Q CA -0.914 54.991 55.803 0.171 0.000 0.809 293 Q CB 1.933 30.777 28.738 0.177 0.000 1.418 293 Q HN 0.472 nan 8.270 nan 0.000 0.411 294 N N 0.981 119.766 118.700 0.142 0.000 2.433 294 N HA 0.231 4.971 4.740 0.000 0.000 0.270 294 N C -0.496 175.206 175.510 0.319 0.000 1.354 294 N CA -0.221 52.910 53.050 0.134 0.000 0.889 294 N CB 0.003 38.479 38.487 -0.018 0.000 1.285 294 N HN 0.742 nan 8.380 nan 0.000 0.503 295 I N -0.679 120.087 120.570 0.326 0.000 2.339 295 I HA 0.050 4.220 4.170 0.000 0.000 0.245 295 I C 0.318 176.566 176.117 0.218 0.000 1.096 295 I CA 0.836 62.285 61.300 0.249 0.000 1.408 295 I CB -0.019 38.104 38.000 0.205 0.000 1.092 295 I HN 0.296 nan 8.210 nan 0.000 0.423 296 H N -0.278 118.793 119.070 0.002 0.000 3.140 296 H HA 0.140 4.696 4.556 0.000 0.000 0.336 296 H C -2.248 172.634 175.328 -0.742 0.000 1.142 296 H CA -0.940 54.912 56.048 -0.326 0.000 1.308 296 H CB 2.578 32.217 29.762 -0.205 0.000 1.970 296 H HN -0.249 nan 8.280 nan 0.000 0.521 297 P HA 0.007 nan 4.420 nan 0.000 0.225 297 P C 0.739 177.902 177.300 -0.228 0.000 1.156 297 P CA 0.694 63.251 63.100 -0.905 0.000 0.787 297 P CB 0.790 32.046 31.700 -0.739 0.000 0.802 298 I N -0.924 119.698 120.570 0.086 0.000 2.337 298 I HA 0.462 4.632 4.170 0.000 0.000 0.285 298 I C -0.517 175.584 176.117 -0.028 0.000 1.041 298 I CA -0.699 60.629 61.300 0.047 0.000 1.199 298 I CB 1.329 39.350 38.000 0.036 0.000 1.370 298 I HN -0.242 nan 8.210 nan 0.000 0.470 299 T N 4.000 118.521 114.554 -0.055 0.000 2.940 299 T HA 0.750 5.100 4.350 0.000 0.000 0.288 299 T C -0.324 174.310 174.700 -0.110 0.000 1.045 299 T CA -0.861 61.184 62.100 -0.091 0.000 1.018 299 T CB 2.287 71.128 68.868 -0.045 0.000 1.151 299 T HN 0.527 nan 8.240 nan 0.000 0.529 300 I N 0.652 121.129 120.570 -0.155 0.000 2.533 300 I HA 0.645 4.815 4.170 0.000 0.000 0.290 300 I C 0.704 176.734 176.117 -0.145 0.000 1.056 300 I CA -0.430 60.773 61.300 -0.163 0.000 1.057 300 I CB 1.603 39.444 38.000 -0.265 0.000 1.240 300 I HN 1.250 nan 8.210 nan 0.000 0.423 301 G N 5.185 113.929 108.800 -0.093 0.000 2.295 301 G HA2 -0.106 3.854 3.960 0.000 0.000 0.195 301 G HA3 -0.106 3.854 3.960 0.000 0.000 0.195 301 G C -1.034 173.842 174.900 -0.040 0.000 1.269 301 G CA -0.750 44.310 45.100 -0.067 0.000 1.170 301 G HN 0.565 nan 8.290 nan 0.000 0.511 302 K N 0.286 120.667 120.400 -0.032 0.000 2.419 302 K HA 0.601 4.921 4.320 0.000 0.000 0.244 302 K C -0.687 175.902 176.600 -0.018 0.000 1.045 302 K CA -0.426 55.848 56.287 -0.021 0.000 1.004 302 K CB 0.221 32.711 32.500 -0.018 0.000 1.376 302 K HN 0.645 nan 8.250 nan 0.000 0.460 303 c N 3.332 121.926 118.600 -0.011 0.000 2.454 303 c HA 0.580 5.150 4.570 0.000 0.000 0.336 303 c C -2.088 172.007 174.090 0.009 0.000 1.189 303 c CA -1.608 54.721 56.329 0.000 0.000 1.877 303 c CB 0.956 43.471 42.510 0.008 0.000 2.348 303 c HN 0.662 nan 8.230 nan 0.000 0.508 304 P HA 0.193 nan 4.420 nan 0.000 0.272 304 P C -0.787 176.563 177.300 0.084 0.000 1.223 304 P CA -0.248 62.859 63.100 0.011 0.000 0.784 304 P CB 0.392 32.104 31.700 0.019 0.000 0.923 305 K N 1.604 122.069 120.400 0.109 0.000 2.368 305 K HA 0.095 4.415 4.320 0.000 0.000 0.282 305 K C -0.272 176.489 176.600 0.268 0.000 1.035 305 K CA -0.169 56.241 56.287 0.205 0.000 0.973 305 K CB -0.405 32.250 32.500 0.258 0.000 0.957 305 K HN 0.462 nan 8.250 nan 0.000 0.474 306 Y N 3.491 123.855 120.300 0.107 0.000 2.465 306 Y HA 0.208 4.758 4.550 0.000 0.000 0.331 306 Y C 0.035 175.969 175.900 0.057 0.000 1.102 306 Y CA -0.366 57.781 58.100 0.079 0.000 1.358 306 Y CB 0.423 38.909 38.460 0.043 0.000 1.213 306 Y HN 0.302 nan 8.280 nan 0.000 0.525 307 V N 3.462 122.955 119.914 -0.702 0.000 3.102 307 V HA 0.562 4.682 4.120 0.000 0.000 0.312 307 V C -0.009 175.615 176.094 -0.783 0.000 1.135 307 V CA -1.220 60.711 62.300 -0.616 0.000 1.022 307 V CB 2.080 33.679 31.823 -0.374 0.000 1.056 307 V HN 0.631 nan 8.190 nan 0.000 0.436 308 K N 1.046 121.173 120.400 -0.455 0.000 2.393 308 K HA 0.299 4.620 4.320 0.000 0.000 0.193 308 K C 0.852 177.337 176.600 -0.192 0.000 1.026 308 K CA 0.633 56.742 56.287 -0.297 0.000 1.064 308 K CB -0.241 32.155 32.500 -0.173 0.000 0.833 308 K HN 1.000 nan 8.250 nan 0.000 0.521 309 S N -1.027 114.553 115.700 -0.199 0.000 2.600 309 S HA 0.056 4.526 4.470 0.000 0.000 0.265 309 S C 1.073 175.619 174.600 -0.091 0.000 1.325 309 S CA -0.044 58.075 58.200 -0.134 0.000 1.002 309 S CB 1.281 64.393 63.200 -0.147 0.000 0.921 309 S HN 0.350 nan 8.310 nan 0.000 0.554 310 T N -2.957 111.561 114.554 -0.059 0.000 2.990 310 T HA 0.247 4.597 4.350 0.000 0.000 0.249 310 T C 0.168 174.857 174.700 -0.018 0.000 1.039 310 T CA -0.113 61.969 62.100 -0.030 0.000 1.036 310 T CB -0.403 68.453 68.868 -0.020 0.000 0.994 310 T HN 0.863 nan 8.240 nan 0.000 0.489 311 K N 0.594 120.979 120.400 -0.025 0.000 2.523 311 K HA 0.643 4.963 4.320 0.000 0.000 0.257 311 K C -1.775 174.813 176.600 -0.019 0.000 0.932 311 K CA -1.106 55.174 56.287 -0.012 0.000 0.812 311 K CB 1.824 34.319 32.500 -0.008 0.000 1.326 311 K HN 0.086 nan 8.250 nan 0.000 0.433 312 L N 2.800 124.024 121.223 0.002 0.000 2.475 312 L HA 0.389 4.730 4.340 0.000 0.000 0.253 312 L C -0.680 176.209 176.870 0.031 0.000 1.483 312 L CA -0.541 54.303 54.840 0.007 0.000 0.869 312 L CB 1.330 43.402 42.059 0.021 0.000 1.086 312 L HN 0.643 nan 8.230 nan 0.000 0.514 313 R N 2.007 122.518 120.500 0.018 0.000 2.202 313 R HA 0.457 4.797 4.340 0.000 0.000 0.334 313 R C -0.823 175.492 176.300 0.025 0.000 1.036 313 R CA -0.365 55.750 56.100 0.024 0.000 0.878 313 R CB 0.845 31.154 30.300 0.015 0.000 1.067 313 R HN 0.391 nan 8.270 nan 0.000 0.457 314 L N 4.030 125.274 121.223 0.034 0.000 2.276 314 L HA 0.405 4.745 4.340 0.000 0.000 0.286 314 L C -0.082 176.808 176.870 0.033 0.000 1.061 314 L CA -0.463 54.397 54.840 0.033 0.000 0.807 314 L CB 1.448 43.530 42.059 0.039 0.000 1.177 314 L HN 0.815 nan 8.230 nan 0.000 0.429 315 A N 2.771 125.608 122.820 0.028 0.000 2.454 315 A HA 0.384 4.705 4.320 0.000 0.000 0.260 315 A C 0.943 178.551 177.584 0.040 0.000 1.106 315 A CA 0.094 52.151 52.037 0.034 0.000 0.780 315 A CB 0.334 19.348 19.000 0.023 0.000 1.044 315 A HN 0.879 nan 8.150 nan 0.000 0.498 316 T N 0.775 115.366 114.554 0.061 0.000 3.026 316 T HA 0.342 4.693 4.350 0.000 0.000 0.245 316 T C 1.178 175.919 174.700 0.069 0.000 1.004 316 T CA 0.626 62.758 62.100 0.053 0.000 1.069 316 T CB -0.427 68.469 68.868 0.048 0.000 1.005 316 T HN 0.882 nan 8.240 nan 0.000 0.472 317 G N 2.101 110.985 108.800 0.139 0.000 2.494 317 G HA2 0.634 4.594 3.960 0.000 0.000 0.270 317 G HA3 0.634 4.594 3.960 0.000 0.000 0.270 317 G C -0.199 174.764 174.900 0.104 0.000 1.423 317 G CA -0.767 44.446 45.100 0.188 0.000 1.055 317 G HN 0.683 nan 8.290 nan 0.000 0.536 318 L N -2.717 118.569 121.223 0.106 0.000 2.347 318 L HA 0.712 5.052 4.340 0.000 0.000 0.268 318 L C 0.688 177.565 176.870 0.012 0.000 1.019 318 L CA -1.321 53.535 54.840 0.026 0.000 0.806 318 L CB 1.058 43.105 42.059 -0.020 0.000 1.339 318 L HN 0.412 nan 8.230 nan 0.000 0.463 319 R N 1.354 121.831 120.500 -0.039 0.000 2.538 319 R HA 0.006 4.346 4.340 0.000 0.000 0.282 319 R C -0.570 175.736 176.300 0.009 0.000 1.009 319 R CA -0.030 56.054 56.100 -0.026 0.000 1.063 319 R CB 0.156 30.425 30.300 -0.052 0.000 0.945 319 R HN 0.730 nan 8.270 nan 0.000 0.414 320 N N 3.766 122.475 118.700 0.015 0.000 2.437 320 N HA 0.137 4.877 4.740 0.000 0.000 0.243 320 N C -1.507 174.021 175.510 0.030 0.000 1.041 320 N CA -0.384 52.678 53.050 0.020 0.000 0.940 320 N CB 1.287 39.764 38.487 -0.017 0.000 1.133 320 N HN 0.300 nan 8.380 nan 0.000 0.506 321 V N 5.513 125.470 119.914 0.072 0.000 2.315 321 V HA 0.370 4.490 4.120 0.000 0.000 0.265 321 V C -1.706 174.402 176.094 0.023 0.000 1.019 321 V CA -1.122 61.218 62.300 0.066 0.000 0.824 321 V CB 0.154 32.059 31.823 0.136 0.000 1.072 321 V HN 0.629 nan 8.190 nan 0.000 0.448 322 P HA 0.000 nan 4.420 nan 0.000 0.216 322 P CA 0.000 63.076 63.100 -0.040 0.000 0.800 322 P CB 0.000 31.670 31.700 -0.050 0.000 0.726