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 1dva_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVGGKVcPKG EcPWQVLLLV XNGAQLcGGT LINTIWVVSA AHcFNWRNLI DATA SEQUENCE AVLGEHDLSE HDGDEQSRRV AQVIIPSTYV PGTTNHDIAL LRLHQPVVLT DATA SEQUENCE DHVVPLCLPE RTFVXXXXRF SLVSGWGQLL DRXGATALEL MVLNVPRLMT DATA SEQUENCE QDcLPXXXXN ITEYMFcAYS DGKDScKGDS GGPHATHYRG TWYLTGIVSW DATA SEQUENCE GQXGcTVGHF GVYTRVSQYI EWLQKLMRSE PRPGVLLRAP FP 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.132 176.117 0.025 0.000 1.063 16 I CA 0.000 61.315 61.300 0.025 0.000 1.566 16 I CB 0.000 38.000 38.000 0.000 0.000 1.214 17 V N 2.439 122.375 119.914 0.037 0.000 2.680 17 V HA 0.699 4.826 4.120 0.012 0.000 0.309 17 V C 0.876 176.988 176.094 0.030 0.000 1.052 17 V CA 0.467 62.785 62.300 0.030 0.000 0.908 17 V CB 1.747 33.591 31.823 0.035 0.000 1.001 17 V HN 1.140 nan 8.190 nan 0.000 0.431 18 G N 3.505 112.312 108.800 0.012 0.000 2.187 18 G HA2 -0.175 3.792 3.960 0.012 0.000 0.261 18 G HA3 -0.175 3.792 3.960 0.012 0.000 0.261 18 G C 0.533 175.436 174.900 0.004 0.000 1.000 18 G CA 0.437 45.538 45.100 0.001 0.000 0.718 18 G HN 1.336 nan 8.290 nan 0.000 0.519 19 G N -1.065 107.738 108.800 0.005 0.000 2.525 19 G HA2 0.651 4.618 3.960 0.012 0.000 0.287 19 G HA3 0.651 4.618 3.960 0.012 0.000 0.287 19 G C -0.144 174.747 174.900 -0.015 0.000 1.350 19 G CA -0.526 44.573 45.100 -0.002 0.000 1.039 19 G HN 0.419 nan 8.290 nan 0.000 0.513 20 K N -0.958 119.428 120.400 -0.023 0.000 2.426 20 K HA 0.451 4.778 4.320 0.012 0.000 0.251 20 K C -0.836 175.741 176.600 -0.039 0.000 0.941 20 K CA -0.784 55.488 56.287 -0.025 0.000 0.808 20 K CB 2.845 35.332 32.500 -0.020 0.000 1.265 20 K HN 0.240 nan 8.250 nan 0.000 0.432 21 V N 1.338 121.233 119.914 -0.033 0.000 2.763 21 V HA -0.067 4.060 4.120 0.012 0.000 0.306 21 V C 0.310 176.392 176.094 -0.020 0.000 1.059 21 V CA -0.426 61.850 62.300 -0.040 0.000 1.138 21 V CB 0.932 32.750 31.823 -0.009 0.000 0.940 21 V HN 0.846 nan 8.190 nan 0.000 0.489 22 c N 8.144 126.726 118.600 -0.031 0.000 2.349 22 c HA 0.405 4.983 4.570 0.012 0.000 0.348 22 c C -2.067 172.049 174.090 0.043 0.000 1.223 22 c CA -2.035 54.276 56.329 -0.031 0.000 1.746 22 c CB -0.213 42.236 42.510 -0.102 0.000 2.360 22 c HN 0.798 nan 8.230 nan 0.000 0.533 23 P HA -0.061 nan 4.420 nan 0.000 0.257 23 P C -0.339 176.913 177.300 -0.080 0.000 1.162 23 P CA 0.568 63.654 63.100 -0.023 0.000 0.762 23 P CB 0.297 31.972 31.700 -0.042 0.000 0.753 24 K N 3.384 123.662 120.400 -0.203 0.000 2.440 24 K HA 0.041 4.368 4.320 0.012 0.000 0.275 24 K C 1.179 177.713 176.600 -0.110 0.000 1.082 24 K CA 1.289 57.358 56.287 -0.365 0.000 1.135 24 K CB -0.826 31.301 32.500 -0.622 0.000 0.864 24 K HN 0.835 nan 8.250 nan 0.000 0.479 25 G N 3.644 112.400 108.800 -0.074 0.000 2.141 25 G HA2 -0.220 3.748 3.960 0.012 0.000 0.242 25 G HA3 -0.220 3.748 3.960 0.012 0.000 0.242 25 G C 0.295 175.047 174.900 -0.247 0.000 0.982 25 G CA 0.266 45.302 45.100 -0.106 0.000 0.662 25 G HN 0.772 nan 8.290 nan 0.000 0.527 26 E N -1.007 119.048 120.200 -0.242 0.000 2.501 26 E HA 0.324 4.681 4.350 0.012 0.000 0.200 26 E C 0.310 176.646 176.600 -0.440 0.000 1.016 26 E CA 0.247 56.474 56.400 -0.288 0.000 0.921 26 E CB 0.314 29.909 29.700 -0.175 0.000 1.034 26 E HN 0.399 nan 8.360 nan 0.000 0.468 27 c N 1.024 119.310 118.600 -0.524 0.000 3.254 27 c HA 0.166 4.743 4.570 0.012 0.000 0.264 27 c C -1.605 172.017 174.090 -0.781 0.000 2.396 27 c CA -0.700 55.228 56.329 -0.669 0.000 1.468 27 c CB 0.294 42.592 42.510 -0.354 0.000 2.871 27 c HN 0.261 nan 8.230 nan 0.000 0.480 28 P HA -0.110 nan 4.420 nan 0.000 0.229 28 P C 0.521 177.614 177.300 -0.344 0.000 1.150 28 P CA 1.366 64.124 63.100 -0.569 0.000 0.765 28 P CB -0.105 31.303 31.700 -0.486 0.000 0.783 29 W N -0.812 120.500 121.300 0.021 0.000 3.239 29 W HA 0.487 5.152 4.660 0.008 0.000 0.348 29 W C 0.560 177.123 176.519 0.074 0.000 1.183 29 W CA -0.787 56.591 57.345 0.055 0.000 1.819 29 W CB -1.231 28.262 29.460 0.053 0.000 1.091 29 W HN -0.130 nan 8.180 nan 0.000 0.629 30 Q N 1.854 121.731 119.800 0.127 0.000 2.293 30 Q HA 0.471 4.818 4.340 0.012 0.000 0.251 30 Q C -0.815 175.332 176.000 0.244 0.000 0.930 30 Q CA -0.138 55.767 55.803 0.170 0.000 0.893 30 Q CB 1.494 30.229 28.738 -0.005 0.000 1.215 30 Q HN 0.074 nan 8.270 nan 0.000 0.425 31 V N 4.159 124.245 119.914 0.286 0.000 2.960 31 V HA 0.544 4.671 4.120 0.012 0.000 0.315 31 V C -1.267 175.036 176.094 0.348 0.000 1.087 31 V CA -1.002 61.464 62.300 0.277 0.000 0.982 31 V CB 1.929 33.881 31.823 0.215 0.000 1.039 31 V HN 0.792 nan 8.190 nan 0.000 0.437 32 L N 4.808 126.154 121.223 0.204 0.000 2.343 32 L HA 0.628 4.976 4.340 0.012 0.000 0.278 32 L C -1.093 175.795 176.870 0.028 0.000 0.996 32 L CA -0.028 54.861 54.840 0.083 0.000 0.831 32 L CB 1.220 43.095 42.059 -0.308 0.000 1.232 32 L HN 0.522 nan 8.230 nan 0.000 0.413 33 L N 6.291 127.543 121.223 0.047 0.000 2.257 33 L HA 0.505 4.853 4.340 0.012 0.000 0.290 33 L C -0.505 176.357 176.870 -0.012 0.000 1.044 33 L CA -0.320 54.542 54.840 0.038 0.000 0.810 33 L CB 1.010 43.109 42.059 0.066 0.000 1.193 33 L HN 0.559 nan 8.230 nan 0.000 0.425 34 L N 3.916 125.133 121.223 -0.010 0.000 2.334 34 L HA 0.765 5.112 4.340 0.012 0.000 0.272 34 L C -0.057 176.804 176.870 -0.016 0.000 1.020 34 L CA -0.647 54.173 54.840 -0.033 0.000 0.812 34 L CB 2.105 44.137 42.059 -0.044 0.000 1.264 34 L HN 0.281 nan 8.230 nan 0.000 0.439 38 G N 0.064 108.844 108.800 -0.033 0.000 2.186 38 G HA2 -0.249 3.718 3.960 0.012 0.000 0.266 38 G HA3 -0.249 3.718 3.960 0.012 0.000 0.266 38 G C 0.375 175.243 174.900 -0.054 0.000 0.982 38 G CA 0.838 45.913 45.100 -0.042 0.000 0.670 38 G HN 0.798 nan 8.290 nan 0.000 0.533 39 A N -0.704 122.084 122.820 -0.054 0.000 2.282 39 A HA 0.786 5.113 4.320 0.012 0.000 0.319 39 A C 0.383 177.924 177.584 -0.071 0.000 1.121 39 A CA 0.434 52.434 52.037 -0.061 0.000 0.836 39 A CB 0.718 19.684 19.000 -0.057 0.000 1.146 39 A HN 0.851 nan 8.150 nan 0.000 0.494 40 Q N 0.579 120.335 119.800 -0.073 0.000 2.296 40 Q HA 0.395 4.743 4.340 0.012 0.000 0.262 40 Q C -0.236 175.720 176.000 -0.074 0.000 0.981 40 Q CA -0.247 55.511 55.803 -0.075 0.000 0.905 40 Q CB 0.785 29.485 28.738 -0.064 0.000 1.186 40 Q HN 0.713 nan 8.270 nan 0.000 0.399 41 L N 3.849 125.022 121.223 -0.084 0.000 2.453 41 L HA 0.415 4.762 4.340 0.012 0.000 0.190 41 L C -0.371 176.418 176.870 -0.136 0.000 1.093 41 L CA 0.815 55.578 54.840 -0.128 0.000 0.834 41 L CB 0.903 42.864 42.059 -0.164 0.000 1.090 41 L HN 0.890 nan 8.230 nan 0.000 0.489 42 c N -2.604 115.936 118.600 -0.099 0.000 3.188 42 c HA 0.749 5.326 4.570 0.012 0.000 0.375 42 c C 0.228 174.343 174.090 0.040 0.000 2.362 42 c CA -0.553 55.736 56.329 -0.067 0.000 1.150 42 c CB 0.750 43.148 42.510 -0.186 0.000 2.728 42 c HN 0.490 nan 8.230 nan 0.000 0.419 43 G N -0.967 107.877 108.800 0.073 0.000 2.816 43 G HA2 0.836 4.803 3.960 0.012 0.000 0.288 43 G HA3 0.836 4.803 3.960 0.012 0.000 0.288 43 G C -0.777 174.209 174.900 0.142 0.000 1.334 43 G CA 0.072 45.272 45.100 0.168 0.000 0.978 43 G HN 1.638 nan 8.290 nan 0.000 0.493 44 G N -1.812 107.099 108.800 0.185 0.000 2.466 44 G HA2 0.565 4.532 3.960 0.012 0.000 0.291 44 G HA3 0.565 4.532 3.960 0.012 0.000 0.291 44 G C -1.056 173.972 174.900 0.214 0.000 1.460 44 G CA -0.353 44.859 45.100 0.187 0.000 0.791 44 G HN 0.747 nan 8.290 nan 0.000 0.505 45 T N -0.049 114.635 114.554 0.217 0.000 2.925 45 T HA 0.595 4.952 4.350 0.012 0.000 0.285 45 T C -0.613 174.230 174.700 0.238 0.000 1.021 45 T CA -0.414 61.830 62.100 0.240 0.000 1.042 45 T CB 1.906 70.897 68.868 0.206 0.000 1.037 45 T HN 0.632 nan 8.240 nan 0.000 0.481 46 L N 3.900 125.286 121.223 0.271 0.000 2.277 46 L HA 0.468 4.815 4.340 0.012 0.000 0.284 46 L C 0.855 177.857 176.870 0.221 0.000 1.028 46 L CA -0.411 54.577 54.840 0.247 0.000 0.835 46 L CB 0.121 42.332 42.059 0.253 0.000 1.215 46 L HN 0.765 nan 8.230 nan 0.000 0.425 47 I N 1.208 121.898 120.570 0.200 0.000 2.703 47 I HA 0.272 4.449 4.170 0.012 0.000 0.259 47 I C -0.073 176.139 176.117 0.157 0.000 1.151 47 I CA 0.116 61.508 61.300 0.154 0.000 1.470 47 I CB -0.266 37.817 38.000 0.138 0.000 1.112 47 I HN 0.668 nan 8.210 nan 0.000 0.437 48 N N -0.319 118.502 118.700 0.201 0.000 2.934 48 N HA 0.082 4.829 4.740 0.012 0.000 0.253 48 N C 0.467 176.078 175.510 0.168 0.000 1.466 48 N CA -0.085 53.074 53.050 0.181 0.000 0.858 48 N CB 0.459 39.073 38.487 0.211 0.000 1.459 48 N HN -0.009 nan 8.380 nan 0.000 0.532 49 T N -2.249 112.381 114.554 0.126 0.000 3.179 49 T HA 0.000 4.357 4.350 0.012 0.000 0.269 49 T C 0.693 175.417 174.700 0.040 0.000 1.187 49 T CA 1.196 63.347 62.100 0.085 0.000 1.054 49 T CB -0.928 67.978 68.868 0.064 0.000 0.874 49 T HN 0.571 nan 8.240 nan 0.000 0.568 50 I N -3.424 117.164 120.570 0.029 0.000 5.157 50 I HA 0.348 4.525 4.170 0.012 0.000 0.350 50 I C -0.246 175.722 176.117 -0.248 0.000 1.233 50 I CA -0.757 60.448 61.300 -0.158 0.000 1.476 50 I CB 0.706 38.525 38.000 -0.302 0.000 1.619 50 I HN 0.190 nan 8.210 nan 0.000 0.557 51 W N 1.158 122.488 121.300 0.049 0.000 2.578 51 W HA 0.679 5.345 4.660 0.011 0.000 0.346 51 W C -0.561 176.003 176.519 0.076 0.000 1.075 51 W CA -0.740 56.634 57.345 0.049 0.000 1.233 51 W CB 1.645 31.126 29.460 0.035 0.000 1.358 51 W HN -0.474 nan 8.180 nan 0.000 0.574 52 V N 3.146 123.284 119.914 0.372 0.000 2.655 52 V HA 0.282 4.409 4.120 0.012 0.000 0.301 52 V C -0.460 175.790 176.094 0.260 0.000 1.082 52 V CA -0.977 61.484 62.300 0.269 0.000 0.899 52 V CB 1.464 33.414 31.823 0.212 0.000 1.014 52 V HN 0.347 nan 8.190 nan 0.000 0.429 53 V N 3.631 123.682 119.914 0.227 0.000 2.863 53 V HA 0.917 5.045 4.120 0.012 0.000 0.307 53 V C 0.366 176.579 176.094 0.199 0.000 1.061 53 V CA 0.058 62.481 62.300 0.204 0.000 1.024 53 V CB 1.726 33.656 31.823 0.179 0.000 1.049 53 V HN 1.064 nan 8.190 nan 0.000 0.471 54 S N 1.615 117.427 115.700 0.187 0.000 2.643 54 S HA 0.711 5.188 4.470 0.012 0.000 0.266 54 S C -0.757 173.917 174.600 0.124 0.000 1.130 54 S CA -0.146 58.154 58.200 0.167 0.000 0.817 54 S CB 1.085 64.416 63.200 0.219 0.000 1.107 54 S HN 1.680 nan 8.310 nan 0.000 0.471 55 A N 0.979 123.825 122.820 0.044 0.000 2.440 55 A HA 0.726 5.053 4.320 0.012 0.000 0.251 55 A C 1.470 179.027 177.584 -0.045 0.000 1.089 55 A CA 0.122 52.150 52.037 -0.016 0.000 0.779 55 A CB -0.137 18.832 19.000 -0.051 0.000 1.022 55 A HN 1.851 nan 8.150 nan 0.000 0.492 56 A N 1.602 124.373 122.820 -0.081 0.000 1.930 56 A HA -0.143 4.184 4.320 0.012 0.000 0.217 56 A C 1.782 179.252 177.584 -0.191 0.000 1.175 56 A CA 1.678 53.620 52.037 -0.158 0.000 0.627 56 A CB -0.949 17.684 19.000 -0.613 0.000 0.815 56 A HN 1.115 nan 8.150 nan 0.000 0.443 57 H N -1.102 117.826 119.070 -0.236 0.000 2.560 57 H HA -0.074 4.489 4.556 0.012 0.000 0.283 57 H C 1.685 176.937 175.328 -0.127 0.000 1.028 57 H CA 1.300 57.293 56.048 -0.091 0.000 1.221 57 H CB -1.035 28.733 29.762 0.011 0.000 1.363 57 H HN 0.449 nan 8.280 nan 0.000 0.594 58 c N 0.574 118.768 118.600 -0.676 0.000 2.450 58 c HA 0.068 4.646 4.570 0.012 0.000 0.279 58 c C 0.871 174.548 174.090 -0.690 0.000 1.335 58 c CA -0.109 55.745 56.329 -0.793 0.000 1.749 58 c CB -1.186 40.633 42.510 -1.150 0.000 1.963 58 c HN 0.283 nan 8.230 nan 0.000 0.501 59 F N 0.775 120.676 119.950 -0.083 0.000 2.399 59 F HA 0.279 4.813 4.527 0.011 0.000 0.334 59 F C 0.853 176.678 175.800 0.042 0.000 1.097 59 F CA -1.047 56.917 58.000 -0.060 0.000 1.076 59 F CB -0.186 38.888 39.000 0.122 0.000 1.162 59 F HN 0.012 nan 8.300 nan 0.000 0.495 60 N N 2.211 120.829 118.700 -0.136 0.000 3.046 60 N HA -0.243 4.505 4.740 0.012 0.000 0.301 60 N C 0.465 175.974 175.510 -0.002 0.000 1.069 60 N CA 0.606 53.642 53.050 -0.025 0.000 0.855 60 N CB -0.200 38.273 38.487 -0.022 0.000 0.940 60 N HN 0.718 nan 8.380 nan 0.000 0.623 61 W N 0.260 121.587 121.300 0.044 0.000 2.387 61 W HA -0.077 4.590 4.660 0.011 0.000 0.272 61 W C 2.155 178.696 176.519 0.037 0.000 1.224 61 W CA 0.061 57.434 57.345 0.047 0.000 1.210 61 W CB 0.067 29.548 29.460 0.036 0.000 1.125 61 W HN 0.305 nan 8.180 nan 0.000 0.572 62 R N 0.372 121.012 120.500 0.233 0.000 2.236 62 R HA -0.022 4.326 4.340 0.012 0.000 0.208 62 R C 0.337 176.701 176.300 0.106 0.000 1.036 62 R CA 0.755 56.945 56.100 0.150 0.000 1.001 62 R CB -0.729 29.635 30.300 0.107 0.000 0.896 62 R HN 0.283 nan 8.270 nan 0.000 0.464 63 N N 0.926 119.678 118.700 0.087 0.000 2.558 63 N HA 0.047 4.794 4.740 0.012 0.000 0.281 63 N C -0.614 174.927 175.510 0.052 0.000 1.219 63 N CA -0.116 52.965 53.050 0.051 0.000 0.942 63 N CB 0.434 38.935 38.487 0.023 0.000 1.241 63 N HN -0.087 nan 8.380 nan 0.000 0.511 64 L N 1.916 123.192 121.223 0.088 0.000 2.259 64 L HA 0.355 4.703 4.340 0.012 0.000 0.288 64 L C -0.086 176.833 176.870 0.083 0.000 1.051 64 L CA -0.447 54.454 54.840 0.101 0.000 0.824 64 L CB 0.418 42.581 42.059 0.173 0.000 1.206 64 L HN 0.024 nan 8.230 nan 0.000 0.429 65 I N 2.700 123.303 120.570 0.055 0.000 2.918 65 I HA 0.695 4.872 4.170 0.012 0.000 0.316 65 I C 0.409 176.557 176.117 0.052 0.000 1.001 65 I CA -1.183 60.141 61.300 0.040 0.000 1.142 65 I CB 1.459 39.466 38.000 0.011 0.000 1.356 65 I HN 0.578 nan 8.210 nan 0.000 0.524 66 A N 3.447 126.294 122.820 0.046 0.000 2.684 66 A HA 0.572 4.899 4.320 0.012 0.000 0.289 66 A C -1.055 176.556 177.584 0.045 0.000 1.139 66 A CA -0.427 51.647 52.037 0.061 0.000 0.793 66 A CB 0.501 19.553 19.000 0.086 0.000 1.334 66 A HN 0.310 nan 8.150 nan 0.000 0.408 67 V N 3.389 123.315 119.914 0.020 0.000 2.488 67 V HA 0.420 4.547 4.120 0.012 0.000 0.277 67 V C -0.099 176.022 176.094 0.045 0.000 1.046 67 V CA 0.224 62.526 62.300 0.003 0.000 0.986 67 V CB 0.863 32.646 31.823 -0.067 0.000 0.989 67 V HN 0.728 nan 8.190 nan 0.000 0.475 68 L N 3.384 124.642 121.223 0.059 0.000 2.354 68 L HA 0.866 5.213 4.340 0.012 0.000 0.264 68 L C 0.907 177.824 176.870 0.078 0.000 1.008 68 L CA 0.517 55.415 54.840 0.096 0.000 0.819 68 L CB 1.959 44.078 42.059 0.100 0.000 1.339 68 L HN 0.770 nan 8.230 nan 0.000 0.420 69 G N 0.477 109.337 108.800 0.100 0.000 2.194 69 G HA2 -0.241 3.726 3.960 0.012 0.000 0.236 69 G HA3 -0.241 3.726 3.960 0.012 0.000 0.236 69 G C 0.279 175.229 174.900 0.083 0.000 0.987 69 G CA 0.125 45.273 45.100 0.081 0.000 0.635 69 G HN 0.565 nan 8.290 nan 0.000 0.520 70 E N 0.007 120.276 120.200 0.115 0.000 2.428 70 E HA 0.549 4.906 4.350 0.012 0.000 0.257 70 E C 1.106 177.927 176.600 0.369 0.000 1.197 70 E CA 0.480 56.958 56.400 0.130 0.000 0.974 70 E CB 0.238 29.920 29.700 -0.030 0.000 0.976 70 E HN 0.487 nan 8.360 nan 0.000 0.463 71 H N 0.159 119.375 119.070 0.244 0.000 2.957 71 H HA 0.073 4.637 4.556 0.014 0.000 0.122 71 H C -0.728 174.809 175.328 0.347 0.000 1.223 71 H CA -0.150 56.082 56.048 0.308 0.000 1.153 71 H CB 0.455 30.277 29.762 0.101 0.000 0.756 71 H HN 0.505 nan 8.280 nan 0.000 0.228 72 D N 2.156 122.633 120.400 0.129 0.000 2.454 72 D HA 0.206 4.853 4.640 0.012 0.000 0.225 72 D C 0.829 177.112 176.300 -0.028 0.000 1.081 72 D CA -0.324 53.683 54.000 0.012 0.000 0.864 72 D CB 0.894 41.751 40.800 0.095 0.000 1.040 72 D HN 0.379 nan 8.370 nan 0.000 0.517 73 L N 2.326 123.488 121.223 -0.101 0.000 2.711 73 L HA -0.038 4.310 4.340 0.012 0.000 0.242 73 L C 1.654 178.468 176.870 -0.094 0.000 1.153 73 L CA 0.242 54.986 54.840 -0.161 0.000 0.898 73 L CB -0.445 41.455 42.059 -0.266 0.000 1.044 73 L HN 0.261 nan 8.230 nan 0.000 0.437 74 S N -1.776 113.894 115.700 -0.050 0.000 2.502 74 S HA 0.099 4.576 4.470 0.012 0.000 0.215 74 S C 0.497 175.092 174.600 -0.008 0.000 1.009 74 S CA -0.534 57.650 58.200 -0.027 0.000 0.908 74 S CB 0.140 63.331 63.200 -0.014 0.000 0.801 74 S HN 0.600 nan 8.310 nan 0.000 0.505 75 E N -0.036 120.161 120.200 -0.005 0.000 2.410 75 E HA 0.605 4.963 4.350 0.012 0.000 0.269 75 E C -1.470 175.135 176.600 0.008 0.000 0.937 75 E CA -1.035 55.377 56.400 0.021 0.000 0.793 75 E CB 0.850 30.567 29.700 0.028 0.000 1.314 75 E HN 0.298 nan 8.360 nan 0.000 0.447 76 H N -0.201 118.863 119.070 -0.010 0.000 2.529 76 H HA 0.364 4.927 4.556 0.012 0.000 0.348 76 H C -1.347 173.968 175.328 -0.022 0.000 1.152 76 H CA -0.367 55.672 56.048 -0.016 0.000 1.202 76 H CB 1.377 31.127 29.762 -0.021 0.000 1.562 76 H HN 0.588 nan 8.280 nan 0.000 0.515 77 D N 2.989 123.408 120.400 0.032 0.000 2.354 77 D HA 0.117 4.765 4.640 0.012 0.000 0.230 77 D C -0.058 176.275 176.300 0.054 0.000 1.361 77 D CA -0.742 53.282 54.000 0.039 0.000 0.992 77 D CB 0.540 41.294 40.800 -0.076 0.000 1.409 77 D HN 0.887 nan 8.370 nan 0.000 0.573 78 G N 2.137 111.027 108.800 0.149 0.000 2.415 78 G HA2 -0.131 3.837 3.960 0.012 0.000 0.295 78 G HA3 -0.131 3.837 3.960 0.012 0.000 0.295 78 G C 0.200 175.115 174.900 0.025 0.000 0.616 78 G CA 0.479 45.646 45.100 0.111 0.000 1.931 78 G HN 0.654 nan 8.290 nan 0.000 0.448 79 D N 0.252 120.653 120.400 0.003 0.000 2.204 79 D HA -0.012 4.635 4.640 0.012 0.000 0.337 79 D C 0.225 176.527 176.300 0.003 0.000 1.054 79 D CA -0.127 53.858 54.000 -0.025 0.000 0.869 79 D CB 0.567 41.291 40.800 -0.128 0.000 1.548 79 D HN 0.448 nan 8.370 nan 0.000 0.530 80 E N 1.945 122.133 120.200 -0.020 0.000 2.360 80 E HA 0.235 4.592 4.350 0.012 0.000 0.269 80 E C -0.153 176.470 176.600 0.039 0.000 1.022 80 E CA 0.589 56.978 56.400 -0.018 0.000 0.887 80 E CB 0.962 30.595 29.700 -0.113 0.000 0.990 80 E HN 0.064 nan 8.360 nan 0.000 0.426 81 Q N 1.210 121.030 119.800 0.033 0.000 2.323 81 Q HA 0.463 4.810 4.340 0.012 0.000 0.271 81 Q C -1.179 174.839 176.000 0.030 0.000 1.048 81 Q CA -0.813 55.013 55.803 0.039 0.000 0.792 81 Q CB 2.212 30.977 28.738 0.045 0.000 1.280 81 Q HN 0.628 nan 8.270 nan 0.000 0.441 82 S N 2.254 117.968 115.700 0.024 0.000 2.593 82 S HA 0.791 5.268 4.470 0.012 0.000 0.297 82 S C -0.488 174.121 174.600 0.014 0.000 1.112 82 S CA -1.048 57.161 58.200 0.015 0.000 1.043 82 S CB 1.822 65.025 63.200 0.006 0.000 1.054 82 S HN 0.430 nan 8.310 nan 0.000 0.516 83 R N 0.922 121.432 120.500 0.018 0.000 2.566 83 R HA 0.389 4.736 4.340 0.012 0.000 0.271 83 R C -0.739 175.578 176.300 0.028 0.000 1.071 83 R CA -0.554 55.557 56.100 0.019 0.000 0.915 83 R CB 1.603 31.921 30.300 0.030 0.000 1.228 83 R HN 0.714 nan 8.270 nan 0.000 0.449 84 R N 0.519 121.035 120.500 0.028 0.000 2.707 84 R HA 0.385 4.732 4.340 0.012 0.000 0.270 84 R C -0.120 176.226 176.300 0.078 0.000 1.083 84 R CA -0.571 55.560 56.100 0.051 0.000 1.182 84 R CB 0.653 30.976 30.300 0.038 0.000 1.084 84 R HN 0.157 nan 8.270 nan 0.000 0.528 85 V N 2.241 122.204 119.914 0.083 0.000 2.284 85 V HA 0.122 4.249 4.120 0.012 0.000 0.274 85 V C 0.956 177.079 176.094 0.049 0.000 1.023 85 V CA -0.032 62.305 62.300 0.061 0.000 0.808 85 V CB 0.798 32.675 31.823 0.090 0.000 1.035 85 V HN 0.981 nan 8.190 nan 0.000 0.445 86 A N 4.244 127.063 122.820 -0.001 0.000 1.933 86 A HA -0.028 4.299 4.320 0.012 0.000 0.218 86 A C 0.976 178.529 177.584 -0.053 0.000 1.175 86 A CA 1.236 53.252 52.037 -0.035 0.000 0.628 86 A CB 0.071 18.989 19.000 -0.136 0.000 0.814 86 A HN 0.697 nan 8.150 nan 0.000 0.444 87 Q N -1.471 118.286 119.800 -0.072 0.000 2.389 87 Q HA 0.586 4.934 4.340 0.012 0.000 0.277 87 Q C -1.920 174.030 176.000 -0.082 0.000 1.082 87 Q CA -0.570 55.187 55.803 -0.077 0.000 0.810 87 Q CB 2.745 31.448 28.738 -0.059 0.000 1.374 87 Q HN 0.031 nan 8.270 nan 0.000 0.422 88 V N 3.679 123.504 119.914 -0.148 0.000 2.385 88 V HA 0.404 4.531 4.120 0.012 0.000 0.277 88 V C -0.620 175.371 176.094 -0.171 0.000 1.012 88 V CA -0.334 61.802 62.300 -0.273 0.000 0.832 88 V CB 1.072 32.571 31.823 -0.539 0.000 1.028 88 V HN 0.596 nan 8.190 nan 0.000 0.436 89 I N 6.468 127.007 120.570 -0.050 0.000 2.392 89 I HA 0.635 4.812 4.170 0.012 0.000 0.295 89 I C -0.202 176.031 176.117 0.192 0.000 0.985 89 I CA -0.595 60.725 61.300 0.034 0.000 1.221 89 I CB 1.611 39.599 38.000 -0.020 0.000 1.366 89 I HN 0.528 nan 8.210 nan 0.000 0.467 90 I N 3.753 124.486 120.570 0.271 0.000 3.006 90 I HA 0.574 4.751 4.170 0.012 0.000 0.306 90 I C -2.911 173.364 176.117 0.263 0.000 1.250 90 I CA -2.624 58.847 61.300 0.285 0.000 0.996 90 I CB 2.473 40.514 38.000 0.069 0.000 1.261 90 I HN 0.191 nan 8.210 nan 0.000 0.442 91 P HA -0.014 nan 4.420 nan 0.000 0.261 91 P C 0.863 178.157 177.300 -0.011 0.000 1.165 91 P CA 0.465 63.382 63.100 -0.305 0.000 0.759 91 P CB 0.573 31.831 31.700 -0.737 0.000 0.772 92 S N 1.463 117.199 115.700 0.060 0.000 2.419 92 S HA -0.163 4.315 4.470 0.012 0.000 0.233 92 S C 1.518 176.133 174.600 0.024 0.000 1.016 92 S CA 1.764 60.017 58.200 0.088 0.000 0.974 92 S CB -1.381 61.892 63.200 0.123 0.000 0.786 92 S HN 0.586 nan 8.310 nan 0.000 0.492 93 T N -2.046 112.466 114.554 -0.069 0.000 3.043 93 T HA 0.065 4.422 4.350 0.012 0.000 0.263 93 T C 0.596 175.268 174.700 -0.047 0.000 1.094 93 T CA -0.081 61.965 62.100 -0.091 0.000 1.127 93 T CB -0.836 67.894 68.868 -0.230 0.000 0.905 93 T HN 0.412 nan 8.240 nan 0.000 0.490 94 Y N 2.785 122.996 120.300 -0.148 0.000 2.802 94 Y HA 0.321 4.878 4.550 0.013 0.000 0.333 94 Y C -0.531 175.370 175.900 0.001 0.000 1.244 94 Y CA -1.020 57.053 58.100 -0.045 0.000 1.558 94 Y CB 0.159 38.591 38.460 -0.046 0.000 1.233 94 Y HN -0.053 nan 8.280 nan 0.000 0.547 95 V N 10.502 129.921 119.914 -0.826 0.000 2.313 95 V HA 0.265 4.392 4.120 0.012 0.000 0.278 95 V C -2.045 173.489 176.094 -0.932 0.000 1.017 95 V CA -2.214 59.703 62.300 -0.638 0.000 0.823 95 V CB 0.982 32.620 31.823 -0.307 0.000 1.010 95 V HN 0.748 nan 8.190 nan 0.000 0.443 96 P HA -0.029 nan 4.420 nan 0.000 0.262 96 P C 1.042 178.228 177.300 -0.191 0.000 1.151 96 P CA 1.812 64.733 63.100 -0.298 0.000 0.757 96 P CB 0.281 31.967 31.700 -0.024 0.000 0.754 97 G N 1.273 110.051 108.800 -0.037 0.000 2.148 97 G HA2 -0.209 3.758 3.960 0.012 0.000 0.254 97 G HA3 -0.209 3.758 3.960 0.012 0.000 0.254 97 G C 0.277 175.097 174.900 -0.134 0.000 0.981 97 G CA 0.441 45.506 45.100 -0.058 0.000 0.670 97 G HN 0.875 nan 8.290 nan 0.000 0.528 98 T N -4.006 110.445 114.554 -0.173 0.000 2.927 98 T HA 0.699 5.056 4.350 0.012 0.000 0.286 98 T C 1.404 175.966 174.700 -0.229 0.000 1.040 98 T CA 0.831 62.799 62.100 -0.219 0.000 1.010 98 T CB 1.616 70.354 68.868 -0.217 0.000 1.177 98 T HN 0.833 nan 8.240 nan 0.000 0.546 99 T N -1.810 112.528 114.554 -0.360 0.000 3.057 99 T HA 0.169 4.527 4.350 0.012 0.000 0.254 99 T C 0.757 175.377 174.700 -0.133 0.000 1.094 99 T CA -0.104 61.709 62.100 -0.478 0.000 1.088 99 T CB -0.374 67.891 68.868 -1.006 0.000 0.934 99 T HN 0.503 nan 8.240 nan 0.000 0.497 100 N N 1.990 120.643 118.700 -0.078 0.000 2.514 100 N HA 0.083 4.830 4.740 0.012 0.000 0.277 100 N C -0.569 174.975 175.510 0.056 0.000 1.126 100 N CA 0.129 53.141 53.050 -0.063 0.000 0.978 100 N CB -0.273 38.128 38.487 -0.144 0.000 1.106 100 N HN 0.329 nan 8.380 nan 0.000 0.461 101 H N 0.342 119.448 119.070 0.059 0.000 2.794 101 H HA -0.180 4.383 4.556 0.012 0.000 0.334 101 H C -0.846 174.428 175.328 -0.090 0.000 1.154 101 H CA 0.318 56.321 56.048 -0.076 0.000 1.129 101 H CB -0.923 28.725 29.762 -0.190 0.000 1.600 101 H HN 0.565 nan 8.280 nan 0.000 0.410 102 D N 1.834 122.227 120.400 -0.011 0.000 2.639 102 D HA 0.426 5.073 4.640 0.012 0.000 0.233 102 D C 0.277 176.485 176.300 -0.154 0.000 1.161 102 D CA -0.074 53.900 54.000 -0.043 0.000 1.003 102 D CB -0.203 40.670 40.800 0.123 0.000 1.034 102 D HN 0.480 nan 8.370 nan 0.000 0.514 103 I N 0.524 120.912 120.570 -0.302 0.000 2.894 103 I HA 0.658 4.835 4.170 0.012 0.000 0.302 103 I C -1.749 174.300 176.117 -0.115 0.000 1.188 103 I CA -0.734 60.407 61.300 -0.265 0.000 1.014 103 I CB 2.103 39.748 38.000 -0.591 0.000 1.242 103 I HN 0.183 nan 8.210 nan 0.000 0.430 104 A N 5.661 128.521 122.820 0.065 0.000 2.540 104 A HA 0.643 4.970 4.320 0.012 0.000 0.297 104 A C -2.195 175.512 177.584 0.204 0.000 1.056 104 A CA -0.395 51.743 52.037 0.168 0.000 0.700 104 A CB 1.628 20.750 19.000 0.204 0.000 1.280 104 A HN 0.485 nan 8.150 nan 0.000 0.398 105 L N 1.948 123.292 121.223 0.202 0.000 2.325 105 L HA 0.823 5.170 4.340 0.012 0.000 0.279 105 L C -1.292 175.708 176.870 0.215 0.000 1.054 105 L CA -0.871 54.081 54.840 0.186 0.000 0.804 105 L CB 1.205 43.275 42.059 0.018 0.000 1.200 105 L HN 0.590 nan 8.230 nan 0.000 0.436 106 L N 4.918 126.334 121.223 0.321 0.000 2.381 106 L HA 0.537 4.884 4.340 0.012 0.000 0.274 106 L C -0.176 176.785 176.870 0.153 0.000 0.988 106 L CA -0.206 54.758 54.840 0.206 0.000 0.824 106 L CB 1.588 43.733 42.059 0.144 0.000 1.263 106 L HN 0.542 nan 8.230 nan 0.000 0.410 107 R N 3.797 124.232 120.500 -0.107 0.000 2.229 107 R HA 0.587 4.934 4.340 0.012 0.000 0.328 107 R C -1.195 174.912 176.300 -0.321 0.000 1.009 107 R CA -0.595 55.153 56.100 -0.586 0.000 0.864 107 R CB 0.661 30.609 30.300 -0.587 0.000 1.085 107 R HN 0.588 nan 8.270 nan 0.000 0.453 108 L N 4.446 125.474 121.223 -0.325 0.000 2.292 108 L HA 0.162 4.509 4.340 0.012 0.000 0.284 108 L C 1.964 178.768 176.870 -0.109 0.000 1.065 108 L CA -0.670 54.087 54.840 -0.138 0.000 0.806 108 L CB 1.268 43.278 42.059 -0.082 0.000 1.175 108 L HN 0.703 nan 8.230 nan 0.000 0.431 109 H N 2.043 121.049 119.070 -0.107 0.000 2.272 109 H HA -0.142 4.421 4.556 0.012 0.000 0.289 109 H C 0.189 175.465 175.328 -0.087 0.000 1.100 109 H CA 1.698 57.694 56.048 -0.086 0.000 1.209 109 H CB 0.602 30.335 29.762 -0.049 0.000 1.348 109 H HN 0.522 nan 8.280 nan 0.000 0.481 110 Q N 0.419 120.288 119.800 0.115 0.000 2.375 110 Q HA 0.333 4.680 4.340 0.012 0.000 0.271 110 Q C -2.363 173.638 176.000 0.003 0.000 1.074 110 Q CA -2.109 53.725 55.803 0.051 0.000 0.808 110 Q CB 2.446 31.224 28.738 0.067 0.000 1.327 110 Q HN 0.295 nan 8.270 nan 0.000 0.441 111 P HA 0.034 nan 4.420 nan 0.000 0.271 111 P C 0.023 177.332 177.300 0.015 0.000 1.218 111 P CA -0.185 62.909 63.100 -0.011 0.000 0.780 111 P CB 0.650 32.346 31.700 -0.006 0.000 0.901 112 V N 0.756 120.687 119.914 0.028 0.000 3.133 112 V HA 0.299 4.427 4.120 0.012 0.000 0.305 112 V C 0.168 176.290 176.094 0.046 0.000 1.084 112 V CA -0.547 61.779 62.300 0.042 0.000 1.089 112 V CB 0.735 32.594 31.823 0.059 0.000 1.073 112 V HN 0.263 nan 8.190 nan 0.000 0.477 113 V N 4.073 124.016 119.914 0.048 0.000 2.294 113 V HA 0.330 4.458 4.120 0.012 0.000 0.272 113 V C 0.291 176.418 176.094 0.056 0.000 1.027 113 V CA -0.540 61.789 62.300 0.047 0.000 0.823 113 V CB 0.522 32.370 31.823 0.041 0.000 1.030 113 V HN 0.755 nan 8.190 nan 0.000 0.457 114 L N 5.429 126.688 121.223 0.060 0.000 2.559 114 L HA 0.305 4.652 4.340 0.012 0.000 0.282 114 L C 0.791 177.695 176.870 0.056 0.000 1.232 114 L CA 0.775 55.654 54.840 0.066 0.000 0.885 114 L CB 0.118 42.219 42.059 0.070 0.000 1.131 114 L HN 0.882 nan 8.230 nan 0.000 0.498 115 T N -2.681 111.906 114.554 0.055 0.000 2.762 115 T HA 0.194 4.551 4.350 0.012 0.000 0.301 115 T C 0.401 175.106 174.700 0.008 0.000 1.299 115 T CA -0.801 61.329 62.100 0.050 0.000 1.005 115 T CB 1.521 70.439 68.868 0.084 0.000 1.377 115 T HN 0.410 nan 8.240 nan 0.000 0.504 116 D N -0.018 120.363 120.400 -0.031 0.000 2.254 116 D HA -0.101 4.546 4.640 0.012 0.000 0.201 116 D C 1.178 177.215 176.300 -0.439 0.000 0.998 116 D CA 1.772 55.636 54.000 -0.226 0.000 0.885 116 D CB -0.165 40.457 40.800 -0.296 0.000 0.915 116 D HN 0.721 nan 8.370 nan 0.000 0.460 117 H N -2.253 116.795 119.070 -0.037 0.000 2.652 117 H HA 0.328 4.893 4.556 0.015 0.000 0.274 117 H C -0.462 174.833 175.328 -0.056 0.000 1.021 117 H CA -0.150 55.859 56.048 -0.065 0.000 1.187 117 H CB 0.927 30.655 29.762 -0.057 0.000 1.505 117 H HN -0.156 nan 8.280 nan 0.000 0.530 118 V N 1.477 121.419 119.914 0.047 0.000 2.380 118 V HA 0.395 4.522 4.120 0.012 0.000 0.286 118 V C -0.692 175.443 176.094 0.068 0.000 1.015 118 V CA -0.741 61.594 62.300 0.058 0.000 0.834 118 V CB 1.911 33.784 31.823 0.083 0.000 1.009 118 V HN -0.099 nan 8.190 nan 0.000 0.428 119 V N 7.041 127.010 119.914 0.093 0.000 2.733 119 V HA 0.515 4.643 4.120 0.012 0.000 0.306 119 V C -2.273 174.064 176.094 0.405 0.000 1.084 119 V CA -1.728 60.695 62.300 0.204 0.000 0.905 119 V CB 3.478 35.419 31.823 0.195 0.000 1.010 119 V HN 0.642 nan 8.190 nan 0.000 0.424 120 P HA 0.152 nan 4.420 nan 0.000 0.271 120 P C -0.964 176.508 177.300 0.287 0.000 1.233 120 P CA -0.231 63.042 63.100 0.289 0.000 0.789 120 P CB 1.037 32.842 31.700 0.175 0.000 0.951 121 L N 1.874 123.115 121.223 0.030 0.000 2.342 121 L HA 0.346 4.693 4.340 0.012 0.000 0.276 121 L C -0.639 176.069 176.870 -0.271 0.000 0.997 121 L CA -0.657 53.920 54.840 -0.438 0.000 0.838 121 L CB 0.515 42.043 42.059 -0.885 0.000 1.224 121 L HN 0.361 nan 8.230 nan 0.000 0.416 122 C N 5.403 124.516 119.300 -0.311 0.000 2.067 122 C HA -0.007 4.460 4.460 0.012 0.000 0.408 122 C C 0.602 175.529 174.990 -0.104 0.000 1.539 122 C CA 0.063 58.913 59.018 -0.281 0.000 1.434 122 C CB -1.816 25.506 27.740 -0.697 0.000 2.621 122 C HN 0.722 nan 8.230 nan 0.000 0.610 123 L N 9.045 130.276 121.223 0.014 0.000 2.289 123 L HA 0.651 4.998 4.340 0.012 0.000 0.285 123 L C -1.500 175.489 176.870 0.198 0.000 1.049 123 L CA -0.703 54.207 54.840 0.117 0.000 0.804 123 L CB 1.082 43.194 42.059 0.089 0.000 1.195 123 L HN 0.480 nan 8.230 nan 0.000 0.428 124 P HA 0.351 nan 4.420 nan 0.000 0.314 124 P C -1.290 176.142 177.300 0.221 0.000 1.306 124 P CA -0.638 62.679 63.100 0.362 0.000 0.782 124 P CB 0.850 32.883 31.700 0.556 0.000 1.337 125 E N -0.523 119.811 120.200 0.222 0.000 2.266 125 E HA 0.213 4.570 4.350 0.012 0.000 0.277 125 E C 1.074 177.740 176.600 0.110 0.000 1.018 125 E CA -0.506 55.974 56.400 0.134 0.000 0.840 125 E CB 0.809 30.568 29.700 0.097 0.000 1.082 125 E HN 0.249 nan 8.360 nan 0.000 0.395 126 R N 1.274 121.817 120.500 0.072 0.000 2.417 126 R HA -0.161 4.187 4.340 0.012 0.000 0.220 126 R C 1.588 177.892 176.300 0.006 0.000 1.128 126 R CA 1.793 57.916 56.100 0.039 0.000 1.048 126 R CB -0.118 30.204 30.300 0.037 0.000 0.835 126 R HN 0.682 nan 8.270 nan 0.000 0.483 127 T N -2.755 111.814 114.554 0.025 0.000 3.156 127 T HA -0.011 4.346 4.350 0.012 0.000 0.236 127 T C 0.682 175.377 174.700 -0.010 0.000 0.978 127 T CA -0.467 61.635 62.100 0.003 0.000 1.240 127 T CB -0.414 68.468 68.868 0.023 0.000 0.951 127 T HN 0.065 nan 8.240 nan 0.000 0.420 128 F N 4.264 124.139 119.950 -0.126 0.000 2.647 128 F HA 0.375 4.909 4.527 0.012 0.000 0.363 128 F C -0.157 175.490 175.800 -0.255 0.000 1.130 128 F CA 0.140 58.017 58.000 -0.204 0.000 1.351 128 F CB -0.155 38.718 39.000 -0.211 0.000 1.026 128 F HN 0.410 nan 8.300 nan 0.000 0.607 135 F N 1.614 121.567 119.950 0.005 0.000 2.420 135 F HA 0.583 5.117 4.527 0.012 0.000 0.342 135 F C -0.145 175.680 175.800 0.042 0.000 1.113 135 F CA -0.203 57.807 58.000 0.017 0.000 1.059 135 F CB 2.190 41.216 39.000 0.043 0.000 1.128 135 F HN -0.090 nan 8.300 nan 0.000 0.475 136 S N 3.098 118.902 115.700 0.173 0.000 2.627 136 S HA 0.714 5.191 4.470 0.012 0.000 0.283 136 S C -1.114 173.469 174.600 -0.029 0.000 1.127 136 S CA -0.953 57.282 58.200 0.058 0.000 0.863 136 S CB 1.920 65.004 63.200 -0.193 0.000 1.121 136 S HN 0.357 nan 8.310 nan 0.000 0.479 137 L N 1.999 123.224 121.223 0.003 0.000 2.317 137 L HA 0.724 5.071 4.340 0.012 0.000 0.281 137 L C -0.450 176.384 176.870 -0.061 0.000 1.024 137 L CA -1.001 53.827 54.840 -0.020 0.000 0.810 137 L CB 1.392 43.446 42.059 -0.009 0.000 1.240 137 L HN 0.523 nan 8.230 nan 0.000 0.427 138 V N -0.115 119.793 119.914 -0.011 0.000 2.881 138 V HA 0.919 5.046 4.120 0.012 0.000 0.316 138 V C -0.076 176.044 176.094 0.042 0.000 1.070 138 V CA -0.542 61.807 62.300 0.081 0.000 0.976 138 V CB 1.668 33.599 31.823 0.180 0.000 1.038 138 V HN 0.894 nan 8.190 nan 0.000 0.446 139 S N -0.080 115.642 115.700 0.036 0.000 2.552 139 S HA 0.991 5.468 4.470 0.012 0.000 0.272 139 S C -0.207 174.315 174.600 -0.130 0.000 1.150 139 S CA -0.179 57.973 58.200 -0.079 0.000 0.849 139 S CB 1.350 64.488 63.200 -0.104 0.000 1.113 139 S HN 2.183 nan 8.310 nan 0.000 0.458 140 G N -0.054 108.562 108.800 -0.307 0.000 2.324 140 G HA2 0.372 4.340 3.960 0.012 0.000 0.293 140 G HA3 0.372 4.340 3.960 0.012 0.000 0.293 140 G C -1.377 173.272 174.900 -0.418 0.000 1.297 140 G CA -0.745 44.152 45.100 -0.339 0.000 0.853 140 G HN 0.621 nan 8.290 nan 0.000 0.535 141 W N 1.048 122.346 121.300 -0.004 0.000 3.127 141 W HA 0.375 5.042 4.660 0.012 0.000 0.344 141 W C 1.542 178.052 176.519 -0.015 0.000 1.151 141 W CA 0.641 57.973 57.345 -0.022 0.000 1.765 141 W CB 0.237 29.677 29.460 -0.034 0.000 1.085 141 W HN 1.515 nan 8.180 nan 0.000 0.596 142 G N 1.994 110.884 108.800 0.151 0.000 2.591 142 G HA2 -0.347 3.621 3.960 0.012 0.000 0.298 142 G HA3 -0.347 3.621 3.960 0.012 0.000 0.298 142 G C -0.120 174.840 174.900 0.100 0.000 1.195 142 G CA 0.217 45.376 45.100 0.099 0.000 0.989 142 G HN 0.241 nan 8.290 nan 0.000 0.551 143 Q N 0.280 120.124 119.800 0.072 0.000 2.368 143 Q HA 0.623 4.971 4.340 0.012 0.000 0.256 143 Q C 1.190 177.219 176.000 0.048 0.000 0.980 143 Q CA -0.477 55.356 55.803 0.049 0.000 0.887 143 Q CB 1.423 30.179 28.738 0.030 0.000 1.221 143 Q HN 0.465 nan 8.270 nan 0.000 0.458 144 L N 2.673 123.917 121.223 0.035 0.000 2.622 144 L HA -0.106 4.242 4.340 0.012 0.000 0.233 144 L C 1.251 178.117 176.870 -0.006 0.000 1.156 144 L CA 0.594 55.441 54.840 0.011 0.000 0.866 144 L CB -0.061 41.975 42.059 -0.039 0.000 0.980 144 L HN 0.676 nan 8.230 nan 0.000 0.448 145 L N -1.229 119.992 121.223 -0.002 0.000 2.071 145 L HA -0.008 4.339 4.340 0.012 0.000 0.201 145 L C 0.396 177.266 176.870 0.000 0.000 1.076 145 L CA 0.083 54.919 54.840 -0.007 0.000 0.755 145 L CB -0.429 41.625 42.059 -0.007 0.000 0.915 145 L HN 0.114 nan 8.230 nan 0.000 0.445 146 D N 0.979 121.383 120.400 0.007 0.000 3.041 146 D HA -0.096 4.551 4.640 0.012 0.000 0.207 146 D C 0.367 176.671 176.300 0.007 0.000 1.077 146 D CA 0.856 54.862 54.000 0.009 0.000 0.782 146 D CB 0.336 41.146 40.800 0.017 0.000 1.169 146 D HN 0.016 nan 8.370 nan 0.000 0.517 150 A N 0.313 123.136 122.820 0.004 0.000 1.917 150 A HA 0.032 4.359 4.320 0.012 0.000 0.219 150 A C 2.310 179.897 177.584 0.005 0.000 1.182 150 A CA 3.105 55.145 52.037 0.004 0.000 0.633 150 A CB -0.693 18.309 19.000 0.003 0.000 0.819 150 A HN 1.779 nan 8.150 nan 0.000 0.448 151 T N -3.478 111.079 114.554 0.005 0.000 3.122 151 T HA 0.537 4.894 4.350 0.012 0.000 0.250 151 T C 1.474 176.184 174.700 0.016 0.000 1.067 151 T CA 0.766 62.868 62.100 0.004 0.000 0.966 151 T CB 0.194 69.060 68.868 -0.004 0.000 1.002 151 T HN 0.546 nan 8.240 nan 0.000 0.542 152 A N 1.559 124.392 122.820 0.022 0.000 2.032 152 A HA 0.054 4.381 4.320 0.012 0.000 0.221 152 A C 1.668 179.296 177.584 0.074 0.000 1.165 152 A CA 1.066 53.127 52.037 0.040 0.000 0.645 152 A CB -0.606 18.410 19.000 0.027 0.000 0.807 152 A HN 0.485 nan 8.150 nan 0.000 0.453 153 L N 0.121 121.376 121.223 0.054 0.000 2.783 153 L HA 0.272 4.619 4.340 0.012 0.000 0.236 153 L C -0.029 176.915 176.870 0.124 0.000 1.225 153 L CA 0.392 55.271 54.840 0.065 0.000 1.026 153 L CB -0.523 41.533 42.059 -0.004 0.000 1.314 153 L HN 0.335 nan 8.230 nan 0.000 0.489 154 E N -0.173 120.110 120.200 0.138 0.000 2.222 154 E HA 0.316 4.673 4.350 0.012 0.000 0.267 154 E C -0.951 175.589 176.600 -0.101 0.000 0.884 154 E CA -1.248 55.146 56.400 -0.010 0.000 0.764 154 E CB 2.773 32.379 29.700 -0.156 0.000 1.169 154 E HN -0.105 nan 8.360 nan 0.000 0.413 155 L N 3.699 124.730 121.223 -0.321 0.000 2.559 155 L HA 0.063 4.410 4.340 0.012 0.000 0.274 155 L C -0.784 175.785 176.870 -0.501 0.000 1.205 155 L CA 1.110 55.376 54.840 -0.957 0.000 0.907 155 L CB -0.034 41.577 42.059 -0.746 0.000 1.153 155 L HN 0.503 nan 8.230 nan 0.000 0.490 156 M N 6.067 125.394 119.600 -0.455 0.000 2.535 156 M HA 0.475 4.963 4.480 0.012 0.000 0.314 156 M C -0.953 175.232 176.300 -0.192 0.000 1.153 156 M CA -0.830 54.331 55.300 -0.231 0.000 0.924 156 M CB 1.937 34.451 32.600 -0.143 0.000 1.710 156 M HN 0.458 nan 8.290 nan 0.000 0.451 157 V N 3.562 123.405 119.914 -0.119 0.000 2.769 157 V HA 0.728 4.856 4.120 0.012 0.000 0.312 157 V C -1.783 174.295 176.094 -0.026 0.000 1.061 157 V CA -0.662 61.590 62.300 -0.080 0.000 0.931 157 V CB 2.454 34.223 31.823 -0.090 0.000 1.010 157 V HN 0.801 nan 8.190 nan 0.000 0.433 158 L N 4.765 125.995 121.223 0.012 0.000 2.303 158 L HA 0.630 4.977 4.340 0.012 0.000 0.266 158 L C -0.338 176.582 176.870 0.084 0.000 1.011 158 L CA -0.238 54.640 54.840 0.063 0.000 0.818 158 L CB 2.171 44.293 42.059 0.105 0.000 1.326 158 L HN 0.847 nan 8.230 nan 0.000 0.435 159 N N 1.526 120.310 118.700 0.141 0.000 2.442 159 N HA 0.652 5.399 4.740 0.012 0.000 0.274 159 N C -1.649 174.046 175.510 0.308 0.000 1.002 159 N CA -0.586 52.567 53.050 0.171 0.000 0.910 159 N CB 1.314 39.850 38.487 0.083 0.000 1.244 159 N HN 0.468 nan 8.380 nan 0.000 0.492 160 V N 1.742 121.807 119.914 0.251 0.000 2.789 160 V HA 0.773 4.900 4.120 0.012 0.000 0.311 160 V C -2.748 173.372 176.094 0.043 0.000 1.073 160 V CA -2.219 60.163 62.300 0.137 0.000 0.921 160 V CB 1.858 33.703 31.823 0.036 0.000 1.009 160 V HN 0.494 nan 8.190 nan 0.000 0.426 161 P HA 0.461 nan 4.420 nan 0.000 0.284 161 P C -1.032 176.071 177.300 -0.329 0.000 1.258 161 P CA -0.598 62.081 63.100 -0.701 0.000 0.824 161 P CB 1.801 32.894 31.700 -1.012 0.000 1.038 162 R N 1.529 121.868 120.500 -0.269 0.000 2.573 162 R HA 0.627 4.974 4.340 0.012 0.000 0.272 162 R C -1.102 175.082 176.300 -0.194 0.000 1.009 162 R CA -0.754 55.273 56.100 -0.122 0.000 1.059 162 R CB 0.470 30.703 30.300 -0.110 0.000 1.112 162 R HN 0.356 nan 8.270 nan 0.000 0.517 163 L N 2.700 123.825 121.223 -0.163 0.000 2.381 163 L HA 0.425 4.773 4.340 0.012 0.000 0.268 163 L C -0.412 176.363 176.870 -0.159 0.000 0.997 163 L CA -0.536 54.167 54.840 -0.228 0.000 0.818 163 L CB 2.166 43.966 42.059 -0.431 0.000 1.310 163 L HN 0.624 nan 8.230 nan 0.000 0.416 164 M N 2.161 121.673 119.600 -0.148 0.000 2.227 164 M HA 0.079 4.566 4.480 0.012 0.000 0.349 164 M C 1.360 177.600 176.300 -0.100 0.000 1.443 164 M CA 0.051 55.283 55.300 -0.114 0.000 1.110 164 M CB 0.367 32.906 32.600 -0.101 0.000 1.773 164 M HN 0.684 nan 8.290 nan 0.000 0.463 165 T N 1.560 116.073 114.554 -0.068 0.000 2.814 165 T HA -0.273 4.084 4.350 0.012 0.000 0.264 165 T C 1.601 176.274 174.700 -0.046 0.000 1.050 165 T CA 2.089 64.161 62.100 -0.048 0.000 1.147 165 T CB -0.161 68.697 68.868 -0.016 0.000 0.833 165 T HN 0.711 nan 8.240 nan 0.000 0.498 166 Q N 0.213 119.985 119.800 -0.046 0.000 2.020 166 Q HA -0.131 4.216 4.340 0.012 0.000 0.198 166 Q C 1.853 177.836 176.000 -0.029 0.000 0.974 166 Q CA 1.466 57.252 55.803 -0.029 0.000 0.829 166 Q CB -0.057 28.663 28.738 -0.029 0.000 0.894 166 Q HN 0.360 nan 8.270 nan 0.000 0.433 167 D N -0.152 120.217 120.400 -0.052 0.000 2.265 167 D HA -0.156 4.491 4.640 0.012 0.000 0.208 167 D C 1.757 178.023 176.300 -0.055 0.000 0.977 167 D CA 0.760 54.732 54.000 -0.047 0.000 0.871 167 D CB -0.303 40.453 40.800 -0.073 0.000 0.925 167 D HN 0.296 nan 8.370 nan 0.000 0.485 168 c N 0.031 118.566 118.600 -0.108 0.000 2.485 168 c HA 0.169 4.746 4.570 0.012 0.000 0.278 168 c C 1.010 175.124 174.090 0.041 0.000 1.356 168 c CA -0.387 55.865 56.329 -0.128 0.000 1.747 168 c CB -0.957 41.413 42.510 -0.233 0.000 2.001 168 c HN 0.079 nan 8.230 nan 0.000 0.501 169 L N 3.317 124.559 121.223 0.031 0.000 2.416 169 L HA 0.327 4.674 4.340 0.012 0.000 0.272 169 L C -1.123 175.793 176.870 0.076 0.000 1.161 169 L CA -1.229 53.650 54.840 0.065 0.000 0.845 169 L CB -0.490 41.596 42.059 0.044 0.000 1.119 169 L HN 0.319 nan 8.230 nan 0.000 0.464 176 I N 2.166 122.823 120.570 0.144 0.000 2.668 176 I HA 0.086 4.263 4.170 0.012 0.000 0.276 176 I C 1.014 177.193 176.117 0.103 0.000 1.139 176 I CA -0.166 61.229 61.300 0.158 0.000 1.133 176 I CB 0.726 38.793 38.000 0.112 0.000 1.327 176 I HN 0.634 nan 8.210 nan 0.000 0.520 177 T N 1.315 115.941 114.554 0.120 0.000 2.734 177 T HA 0.046 4.403 4.350 0.012 0.000 0.314 177 T C 1.503 176.200 174.700 -0.005 0.000 1.057 177 T CA -0.191 61.956 62.100 0.079 0.000 1.047 177 T CB 0.969 69.941 68.868 0.174 0.000 0.991 177 T HN 0.620 nan 8.240 nan 0.000 0.540 178 E N 0.523 120.616 120.200 -0.179 0.000 2.333 178 E HA -0.179 4.178 4.350 0.012 0.000 0.198 178 E C 0.717 177.071 176.600 -0.410 0.000 1.007 178 E CA 1.241 57.435 56.400 -0.343 0.000 0.845 178 E CB -0.565 28.818 29.700 -0.529 0.000 0.766 178 E HN 0.904 nan 8.360 nan 0.000 0.507 179 Y N 0.997 121.323 120.300 0.043 0.000 2.495 179 Y HA 0.313 4.870 4.550 0.012 0.000 0.293 179 Y C 1.055 177.064 175.900 0.181 0.000 1.186 179 Y CA 0.059 58.220 58.100 0.101 0.000 1.266 179 Y CB -0.198 38.281 38.460 0.032 0.000 1.101 179 Y HN -0.021 nan 8.280 nan 0.000 0.517 180 M N -0.410 119.318 119.600 0.214 0.000 2.755 180 M HA 0.589 5.076 4.480 0.012 0.000 0.273 180 M C -1.478 174.964 176.300 0.238 0.000 1.278 180 M CA -1.122 54.302 55.300 0.207 0.000 0.819 180 M CB 3.076 35.775 32.600 0.164 0.000 1.694 180 M HN -0.040 nan 8.290 nan 0.000 0.460 181 F N -1.362 118.586 119.950 -0.002 0.000 2.665 181 F HA 0.779 5.313 4.527 0.012 0.000 0.308 181 F C -1.679 174.087 175.800 -0.058 0.000 1.112 181 F CA -1.125 56.837 58.000 -0.064 0.000 0.972 181 F CB 0.704 39.641 39.000 -0.105 0.000 1.295 181 F HN 0.655 nan 8.300 nan 0.000 0.440 182 c N 2.313 120.911 118.600 -0.004 0.000 2.382 182 c HA 0.957 5.534 4.570 0.012 0.000 0.363 182 c C 0.183 174.242 174.090 -0.052 0.000 1.213 182 c CA 0.244 56.491 56.329 -0.136 0.000 2.363 182 c CB 0.711 43.034 42.510 -0.311 0.000 2.397 182 c HN 1.184 nan 8.230 nan 0.000 0.573 183 A N 1.499 124.320 122.820 0.002 0.000 2.495 183 A HA 0.522 4.850 4.320 0.012 0.000 0.297 183 A C -1.513 176.208 177.584 0.230 0.000 1.036 183 A CA -0.443 51.616 52.037 0.036 0.000 0.982 183 A CB -0.112 18.867 19.000 -0.035 0.000 1.476 183 A HN 0.753 nan 8.150 nan 0.000 0.393 184 Y N 2.070 122.510 120.300 0.233 0.000 2.383 184 Y HA 0.309 4.865 4.550 0.011 0.000 0.344 184 Y C 1.849 177.603 175.900 -0.243 0.000 0.986 184 Y CA 0.554 58.712 58.100 0.097 0.000 1.175 184 Y CB 1.684 40.195 38.460 0.085 0.000 1.152 184 Y HN 0.873 nan 8.280 nan 0.000 0.511 185 S N 0.035 115.477 115.700 -0.429 0.000 2.442 185 S HA -0.231 4.246 4.470 0.012 0.000 0.236 185 S C 1.266 175.698 174.600 -0.280 0.000 1.007 185 S CA 1.427 59.189 58.200 -0.730 0.000 0.965 185 S CB -0.383 62.386 63.200 -0.718 0.000 0.773 185 S HN 0.855 nan 8.310 nan 0.000 0.504 186 D N 1.093 121.430 120.400 -0.105 0.000 2.378 186 D HA 0.206 4.853 4.640 0.012 0.000 0.227 186 D C 1.087 177.355 176.300 -0.053 0.000 1.012 186 D CA 0.564 54.526 54.000 -0.062 0.000 0.905 186 D CB -1.044 39.742 40.800 -0.023 0.000 0.895 186 D HN 0.694 nan 8.370 nan 0.000 0.532 187 G N 0.973 109.744 108.800 -0.048 0.000 2.623 187 G HA2 -0.281 3.687 3.960 0.012 0.000 0.281 187 G HA3 -0.281 3.687 3.960 0.012 0.000 0.281 187 G C -0.353 174.536 174.900 -0.017 0.000 1.087 187 G CA -0.243 44.843 45.100 -0.024 0.000 1.244 187 G HN 0.495 nan 8.290 nan 0.000 0.544 188 K N 0.799 121.218 120.400 0.032 0.000 2.527 188 K HA 0.408 4.736 4.320 0.012 0.000 0.278 188 K C 0.169 176.879 176.600 0.184 0.000 0.981 188 K CA 0.452 56.801 56.287 0.104 0.000 1.009 188 K CB 0.648 33.223 32.500 0.126 0.000 0.895 188 K HN 0.506 nan 8.250 nan 0.000 0.493 189 D N -0.191 120.298 120.400 0.148 0.000 2.798 189 D HA 0.094 4.742 4.640 0.012 0.000 0.265 189 D C -1.113 175.260 176.300 0.121 0.000 1.223 189 D CA -0.372 53.723 54.000 0.159 0.000 0.743 189 D CB 1.087 41.957 40.800 0.116 0.000 1.276 189 D HN 0.462 nan 8.370 nan 0.000 0.421 190 S N -0.185 115.589 115.700 0.124 0.000 2.634 190 S HA 0.712 5.189 4.470 0.012 0.000 0.261 190 S C -0.031 174.586 174.600 0.029 0.000 1.271 190 S CA -0.541 57.705 58.200 0.077 0.000 0.985 190 S CB 1.315 64.548 63.200 0.055 0.000 0.968 190 S HN 0.788 nan 8.310 nan 0.000 0.568 191 c N -0.131 118.484 118.600 0.024 0.000 3.275 191 c HA 0.386 4.964 4.570 0.012 0.000 0.340 191 c C -1.383 172.729 174.090 0.036 0.000 1.366 191 c CA -0.970 55.373 56.329 0.024 0.000 1.227 191 c CB 0.688 43.216 42.510 0.031 0.000 1.512 191 c HN 1.019 nan 8.230 nan 0.000 0.461 192 K N 1.778 122.202 120.400 0.040 0.000 2.510 192 K HA 0.218 4.546 4.320 0.012 0.000 0.272 192 K C 1.146 177.775 176.600 0.049 0.000 1.025 192 K CA 1.554 57.870 56.287 0.048 0.000 1.134 192 K CB -0.454 32.069 32.500 0.039 0.000 0.827 192 K HN 1.705 nan 8.250 nan 0.000 0.485 193 G N 2.743 111.572 108.800 0.048 0.000 2.175 193 G HA2 -0.228 3.740 3.960 0.012 0.000 0.244 193 G HA3 -0.228 3.740 3.960 0.012 0.000 0.244 193 G C 0.388 175.335 174.900 0.079 0.000 0.982 193 G CA 0.319 45.451 45.100 0.053 0.000 0.641 193 G HN 0.671 nan 8.290 nan 0.000 0.527 194 D N 0.607 121.047 120.400 0.066 0.000 2.355 194 D HA 0.212 4.859 4.640 0.012 0.000 0.206 194 D C 1.518 177.856 176.300 0.063 0.000 1.010 194 D CA 0.740 54.782 54.000 0.071 0.000 0.875 194 D CB 0.023 40.856 40.800 0.056 0.000 0.966 194 D HN 0.343 nan 8.370 nan 0.000 0.512 195 S N -0.333 115.395 115.700 0.046 0.000 2.631 195 S HA 0.195 4.672 4.470 0.012 0.000 0.311 195 S C 1.621 176.235 174.600 0.023 0.000 1.254 195 S CA 1.095 59.316 58.200 0.036 0.000 1.039 195 S CB 0.481 63.664 63.200 -0.028 0.000 0.753 195 S HN 0.509 nan 8.310 nan 0.000 0.494 196 G N 1.996 110.828 108.800 0.052 0.000 2.304 196 G HA2 -0.233 3.734 3.960 0.012 0.000 0.252 196 G HA3 -0.233 3.734 3.960 0.012 0.000 0.252 196 G C 0.514 175.495 174.900 0.136 0.000 1.014 196 G CA 0.249 45.400 45.100 0.084 0.000 0.619 196 G HN 1.269 nan 8.290 nan 0.000 0.525 197 G N 1.552 110.432 108.800 0.135 0.000 2.647 197 G HA2 0.439 4.406 3.960 0.012 0.000 0.234 197 G HA3 0.439 4.406 3.960 0.012 0.000 0.234 197 G C -1.610 173.415 174.900 0.209 0.000 1.252 197 G CA 0.331 45.527 45.100 0.160 0.000 0.846 197 G HN 0.482 nan 8.290 nan 0.000 0.589 198 P HA 0.125 nan 4.420 nan 0.000 0.284 198 P C -0.747 176.721 177.300 0.281 0.000 1.253 198 P CA -0.329 62.922 63.100 0.252 0.000 0.800 198 P CB 1.285 33.132 31.700 0.245 0.000 0.961 199 H N 3.017 122.211 119.070 0.207 0.000 2.556 199 H HA 0.458 5.021 4.556 0.012 0.000 0.240 199 H C -0.891 174.549 175.328 0.187 0.000 1.543 199 H CA -0.579 55.572 56.048 0.173 0.000 1.287 199 H CB -0.233 29.625 29.762 0.160 0.000 1.529 199 H HN 0.373 nan 8.280 nan 0.000 0.553 200 A N 3.781 126.717 122.820 0.192 0.000 2.409 200 A HA 0.381 4.708 4.320 0.012 0.000 0.262 200 A C 0.167 178.038 177.584 0.477 0.000 1.113 200 A CA -0.205 52.000 52.037 0.279 0.000 0.790 200 A CB 0.230 19.342 19.000 0.187 0.000 1.046 200 A HN 0.629 nan 8.150 nan 0.000 0.496 201 T N 1.979 116.849 114.554 0.528 0.000 2.824 201 T HA 0.458 4.815 4.350 0.012 0.000 0.280 201 T C -0.557 174.355 174.700 0.353 0.000 0.995 201 T CA 0.016 62.381 62.100 0.441 0.000 1.009 201 T CB 0.682 69.685 68.868 0.226 0.000 0.955 201 T HN 0.750 nan 8.240 nan 0.000 0.452 202 H N 1.544 120.483 119.070 -0.218 0.000 2.457 202 H HA 0.586 5.147 4.556 0.009 0.000 0.335 202 H C -1.651 173.555 175.328 -0.202 0.000 1.115 202 H CA -0.607 54.954 56.048 -0.811 0.000 1.219 202 H CB 0.739 29.428 29.762 -1.788 0.000 1.471 202 H HN 0.657 nan 8.280 nan 0.000 0.491 203 Y N 4.542 124.434 120.300 -0.680 0.000 2.348 203 Y HA 0.236 4.794 4.550 0.013 0.000 0.321 203 Y C -0.125 175.595 175.900 -0.298 0.000 1.163 203 Y CA -0.928 56.965 58.100 -0.346 0.000 1.070 203 Y CB 0.864 39.189 38.460 -0.225 0.000 1.250 203 Y HN 0.879 nan 8.280 nan 0.000 0.425 204 R N 3.956 124.013 120.500 -0.737 0.000 3.847 204 R HA -0.255 4.092 4.340 0.012 0.000 0.304 204 R C 0.872 177.048 176.300 -0.206 0.000 1.203 204 R CA 1.634 57.474 56.100 -0.433 0.000 0.835 204 R CB -1.657 28.453 30.300 -0.317 0.000 1.253 204 R HN 1.676 nan 8.270 nan 0.000 0.516 205 G N -2.187 106.402 108.800 -0.352 0.000 2.231 205 G HA2 -0.236 3.731 3.960 0.012 0.000 0.206 205 G HA3 -0.236 3.731 3.960 0.012 0.000 0.206 205 G C 0.137 174.920 174.900 -0.196 0.000 0.996 205 G CA 0.210 45.214 45.100 -0.160 0.000 0.645 205 G HN 0.334 nan 8.290 nan 0.000 0.498 206 T N 0.036 114.394 114.554 -0.326 0.000 2.893 206 T HA 0.567 4.924 4.350 0.012 0.000 0.291 206 T C -0.862 173.698 174.700 -0.234 0.000 1.028 206 T CA -0.442 61.557 62.100 -0.169 0.000 0.995 206 T CB 1.635 70.408 68.868 -0.158 0.000 1.051 206 T HN 0.292 nan 8.240 nan 0.000 0.470 207 W N 1.561 122.824 121.300 -0.062 0.000 2.381 207 W HA 0.633 5.298 4.660 0.007 0.000 0.329 207 W C -0.642 175.709 176.519 -0.281 0.000 1.157 207 W CA -0.232 57.108 57.345 -0.007 0.000 1.240 207 W CB 0.639 30.056 29.460 -0.072 0.000 1.199 207 W HN 0.567 nan 8.180 nan 0.000 0.579 208 Y N 1.187 121.575 120.300 0.147 0.000 2.638 208 Y HA 0.565 5.122 4.550 0.012 0.000 0.339 208 Y C -0.678 175.266 175.900 0.073 0.000 1.084 208 Y CA -1.726 56.419 58.100 0.073 0.000 1.068 208 Y CB 1.180 39.722 38.460 0.137 0.000 1.294 208 Y HN 0.229 nan 8.280 nan 0.000 0.480 209 L N 0.779 122.132 121.223 0.216 0.000 2.305 209 L HA 0.600 4.947 4.340 0.012 0.000 0.284 209 L C 0.256 177.252 176.870 0.209 0.000 1.013 209 L CA 0.016 54.968 54.840 0.186 0.000 0.819 209 L CB 1.477 43.608 42.059 0.120 0.000 1.227 209 L HN 0.873 nan 8.230 nan 0.000 0.417 210 T N 0.533 115.237 114.554 0.251 0.000 3.026 210 T HA 0.468 4.826 4.350 0.012 0.000 0.245 210 T C 0.693 175.529 174.700 0.228 0.000 1.004 210 T CA 0.313 62.513 62.100 0.167 0.000 1.069 210 T CB 0.305 69.211 68.868 0.062 0.000 1.005 210 T HN 0.689 nan 8.240 nan 0.000 0.472 211 G N 0.274 109.244 108.800 0.283 0.000 2.658 211 G HA2 0.739 4.707 3.960 0.012 0.000 0.292 211 G HA3 0.739 4.707 3.960 0.012 0.000 0.292 211 G C -1.811 173.280 174.900 0.319 0.000 1.320 211 G CA -0.989 44.279 45.100 0.280 0.000 0.933 211 G HN 0.359 nan 8.290 nan 0.000 0.476 212 I N 0.521 121.252 120.570 0.268 0.000 2.534 212 I HA 0.200 4.377 4.170 0.012 0.000 0.288 212 I C -0.090 176.126 176.117 0.165 0.000 1.077 212 I CA -0.896 60.536 61.300 0.221 0.000 1.051 212 I CB 2.498 40.584 38.000 0.142 0.000 1.234 212 I HN 0.189 nan 8.210 nan 0.000 0.425 213 V N 5.386 125.392 119.914 0.153 0.000 2.555 213 V HA -0.087 4.040 4.120 0.012 0.000 0.299 213 V C 0.955 177.000 176.094 -0.083 0.000 1.012 213 V CA 0.939 63.177 62.300 -0.103 0.000 1.180 213 V CB 0.636 32.456 31.823 -0.006 0.000 0.887 213 V HN 0.963 nan 8.190 nan 0.000 0.476 214 S N 5.337 120.911 115.700 -0.210 0.000 2.877 214 S HA 0.309 4.786 4.470 0.012 0.000 0.230 214 S C 0.248 174.917 174.600 0.115 0.000 0.999 214 S CA 0.365 58.598 58.200 0.054 0.000 0.866 214 S CB 0.423 63.707 63.200 0.140 0.000 0.819 214 S HN 0.910 nan 8.310 nan 0.000 0.607 215 W N -0.651 120.499 121.300 -0.251 0.000 2.751 215 W HA 0.587 5.255 4.660 0.012 0.000 0.442 215 W C -0.141 176.259 176.519 -0.197 0.000 0.975 215 W CA -0.281 56.929 57.345 -0.225 0.000 1.313 215 W CB 0.073 29.390 29.460 -0.239 0.000 1.410 215 W HN 0.600 nan 8.180 nan 0.000 0.636 216 G N -0.060 108.780 108.800 0.066 0.000 2.323 216 G HA2 0.388 4.355 3.960 0.012 0.000 0.291 216 G HA3 0.388 4.355 3.960 0.012 0.000 0.291 216 G C -1.907 173.044 174.900 0.085 0.000 1.278 216 G CA -0.838 44.097 45.100 -0.275 0.000 0.860 216 G HN 0.560 nan 8.290 nan 0.000 0.504 220 c N 2.688 121.301 118.600 0.022 0.000 3.479 220 c HA 0.535 5.112 4.570 0.012 0.000 0.546 220 c C 1.025 175.133 174.090 0.029 0.000 1.207 220 c CA 0.358 56.700 56.329 0.022 0.000 1.334 220 c CB -2.837 39.688 42.510 0.024 0.000 1.611 220 c HN 0.974 nan 8.230 nan 0.000 0.640 221 T N -3.867 110.714 114.554 0.045 0.000 3.128 221 T HA 0.343 4.700 4.350 0.012 0.000 0.363 221 T C -0.728 173.982 174.700 0.016 0.000 1.610 221 T CA -0.744 61.393 62.100 0.061 0.000 1.126 221 T CB 0.201 69.159 68.868 0.149 0.000 1.416 221 T HN -0.104 nan 8.240 nan 0.000 0.480 222 V N 2.101 121.996 119.914 -0.031 0.000 2.872 222 V HA 0.458 4.585 4.120 0.012 0.000 0.307 222 V C 2.007 177.986 176.094 -0.192 0.000 1.072 222 V CA 1.177 63.420 62.300 -0.095 0.000 1.148 222 V CB 0.214 31.991 31.823 -0.076 0.000 0.954 222 V HN 1.957 nan 8.190 nan 0.000 0.490 223 G N 2.054 110.714 108.800 -0.234 0.000 2.189 223 G HA2 -0.221 3.746 3.960 0.012 0.000 0.267 223 G HA3 -0.221 3.746 3.960 0.012 0.000 0.267 223 G C 0.102 174.757 174.900 -0.408 0.000 0.975 223 G CA 0.480 45.389 45.100 -0.318 0.000 0.644 223 G HN 0.822 nan 8.290 nan 0.000 0.537 224 H N -1.395 117.556 119.070 -0.198 0.000 2.747 224 H HA 0.758 5.321 4.556 0.012 0.000 0.371 224 H C -0.551 174.591 175.328 -0.309 0.000 1.161 224 H CA -1.194 54.758 56.048 -0.161 0.000 1.167 224 H CB 1.394 31.122 29.762 -0.057 0.000 1.732 224 H HN 0.050 nan 8.280 nan 0.000 0.544 225 F N -0.642 119.383 119.950 0.125 0.000 2.594 225 F HA 0.541 5.075 4.527 0.012 0.000 0.335 225 F C 1.053 176.793 175.800 -0.099 0.000 1.058 225 F CA -0.688 57.325 58.000 0.022 0.000 0.981 225 F CB 1.607 40.608 39.000 0.001 0.000 1.289 225 F HN 0.541 nan 8.300 nan 0.000 0.490 226 G N 0.832 109.739 108.800 0.177 0.000 2.343 226 G HA2 0.551 4.518 3.960 0.012 0.000 0.319 226 G HA3 0.551 4.518 3.960 0.012 0.000 0.319 226 G C -1.107 173.641 174.900 -0.254 0.000 1.126 226 G CA -0.540 44.503 45.100 -0.095 0.000 0.889 226 G HN 0.449 nan 8.290 nan 0.000 0.457 227 V N 1.460 120.943 119.914 -0.717 0.000 2.953 227 V HA 0.492 4.619 4.120 0.012 0.000 0.304 227 V C -0.657 174.928 176.094 -0.847 0.000 1.073 227 V CA -0.471 61.355 62.300 -0.791 0.000 1.064 227 V CB 0.775 31.749 31.823 -1.415 0.000 1.047 227 V HN 0.618 nan 8.190 nan 0.000 0.478 228 Y N -0.379 119.511 120.300 -0.683 0.000 2.441 228 Y HA 0.419 4.976 4.550 0.013 0.000 0.334 228 Y C 0.466 176.092 175.900 -0.456 0.000 1.061 228 Y CA -0.900 56.813 58.100 -0.645 0.000 1.032 228 Y CB 1.858 39.647 38.460 -1.119 0.000 1.266 228 Y HN 0.766 nan 8.280 nan 0.000 0.441 229 T N -0.169 114.375 114.554 -0.018 0.000 2.928 229 T HA 0.167 4.524 4.350 0.012 0.000 0.305 229 T C 0.153 175.026 174.700 0.288 0.000 1.035 229 T CA -0.743 61.437 62.100 0.134 0.000 1.145 229 T CB 0.726 69.642 68.868 0.080 0.000 0.963 229 T HN 0.647 nan 8.240 nan 0.000 0.545 230 R N 3.093 123.849 120.500 0.426 0.000 2.325 230 R HA 0.285 4.632 4.340 0.012 0.000 0.323 230 R C 1.041 177.615 176.300 0.458 0.000 1.177 230 R CA -0.348 56.024 56.100 0.453 0.000 1.018 230 R CB -0.139 30.355 30.300 0.323 0.000 1.070 230 R HN 0.677 nan 8.270 nan 0.000 0.495 231 V N 2.940 123.077 119.914 0.373 0.000 2.220 231 V HA -0.377 3.751 4.120 0.012 0.000 0.250 231 V C 2.381 178.673 176.094 0.331 0.000 1.056 231 V CA 2.460 64.981 62.300 0.367 0.000 1.016 231 V CB -0.643 31.332 31.823 0.254 0.000 0.639 231 V HN 1.008 nan 8.190 nan 0.000 0.446 232 S N -0.157 115.652 115.700 0.181 0.000 2.429 232 S HA -0.441 4.036 4.470 0.012 0.000 0.251 232 S C 1.892 176.552 174.600 0.101 0.000 1.104 232 S CA 2.505 60.767 58.200 0.102 0.000 1.130 232 S CB -0.658 62.545 63.200 0.006 0.000 1.000 232 S HN 0.690 nan 8.310 nan 0.000 0.449 233 Q N -0.306 119.538 119.800 0.073 0.000 2.170 233 Q HA -0.064 4.283 4.340 0.012 0.000 0.203 233 Q C 1.911 177.806 176.000 -0.174 0.000 0.976 233 Q CA 1.628 57.381 55.803 -0.083 0.000 0.858 233 Q CB -0.516 28.126 28.738 -0.160 0.000 0.907 233 Q HN 0.903 nan 8.270 nan 0.000 0.433 234 Y N 0.070 120.536 120.300 0.276 0.000 2.517 234 Y HA 0.056 4.613 4.550 0.012 0.000 0.281 234 Y C 2.137 178.248 175.900 0.351 0.000 1.125 234 Y CA -0.249 58.036 58.100 0.307 0.000 1.283 234 Y CB -0.359 38.211 38.460 0.184 0.000 1.042 234 Y HN -0.041 nan 8.280 nan 0.000 0.547 235 I N 0.566 121.343 120.570 0.344 0.000 2.132 235 I HA -0.462 3.715 4.170 0.012 0.000 0.238 235 I C 2.217 178.472 176.117 0.230 0.000 1.012 235 I CA 2.012 63.461 61.300 0.249 0.000 1.288 235 I CB -0.582 37.519 38.000 0.167 0.000 0.997 235 I HN 0.283 nan 8.210 nan 0.000 0.402 236 E N -0.327 119.993 120.200 0.199 0.000 2.086 236 E HA -0.319 4.038 4.350 0.012 0.000 0.200 236 E C 1.950 178.688 176.600 0.230 0.000 1.012 236 E CA 2.250 58.748 56.400 0.162 0.000 0.812 236 E CB -0.426 29.346 29.700 0.120 0.000 0.743 236 E HN 0.672 nan 8.360 nan 0.000 0.453 237 W N 1.069 122.446 121.300 0.128 0.000 2.465 237 W HA -0.072 4.595 4.660 0.011 0.000 0.268 237 W C 1.721 178.287 176.519 0.079 0.000 1.242 237 W CA 0.837 58.278 57.345 0.159 0.000 1.248 237 W CB 0.025 29.718 29.460 0.387 0.000 1.118 237 W HN -0.029 nan 8.180 nan 0.000 0.587 238 L N -0.206 121.172 121.223 0.259 0.000 2.127 238 L HA -0.081 4.266 4.340 0.012 0.000 0.203 238 L C 2.589 179.319 176.870 -0.233 0.000 1.080 238 L CA 1.248 56.068 54.840 -0.035 0.000 0.768 238 L CB -0.730 41.401 42.059 0.121 0.000 0.924 238 L HN -0.096 nan 8.230 nan 0.000 0.444 239 Q N -0.438 119.296 119.800 -0.109 0.000 2.230 239 Q HA -0.200 4.148 4.340 0.012 0.000 0.202 239 Q C 2.004 177.896 176.000 -0.180 0.000 0.963 239 Q CA 0.983 56.696 55.803 -0.150 0.000 0.866 239 Q CB 0.085 28.790 28.738 -0.055 0.000 0.931 239 Q HN 0.340 nan 8.270 nan 0.000 0.452 240 K N 1.061 121.366 120.400 -0.159 0.000 1.973 240 K HA -0.127 4.200 4.320 0.012 0.000 0.212 240 K C 1.771 178.215 176.600 -0.260 0.000 1.047 240 K CA 1.029 57.219 56.287 -0.163 0.000 0.937 240 K CB -0.129 32.293 32.500 -0.130 0.000 0.721 240 K HN 0.121 nan 8.250 nan 0.000 0.440 241 L N 0.869 121.839 121.223 -0.422 0.000 2.651 241 L HA -0.138 4.209 4.340 0.012 0.000 0.236 241 L C 2.162 178.712 176.870 -0.534 0.000 1.173 241 L CA 0.700 55.250 54.840 -0.484 0.000 0.843 241 L CB -0.115 41.512 42.059 -0.721 0.000 0.964 241 L HN 0.358 nan 8.230 nan 0.000 0.454 242 M N -1.709 117.543 119.600 -0.579 0.000 2.510 242 M HA 0.008 4.495 4.480 0.012 0.000 0.256 242 M C 1.696 177.952 176.300 -0.073 0.000 1.132 242 M CA 0.856 55.778 55.300 -0.631 0.000 1.105 242 M CB 0.265 32.398 32.600 -0.778 0.000 1.375 242 M HN 0.104 nan 8.290 nan 0.000 0.477 243 R N -0.350 120.092 120.500 -0.097 0.000 2.362 243 R HA 0.142 4.489 4.340 0.012 0.000 0.227 243 R C 0.814 177.110 176.300 -0.007 0.000 0.905 243 R CA -0.074 56.015 56.100 -0.019 0.000 1.067 243 R CB 0.288 30.564 30.300 -0.040 0.000 1.078 243 R HN 0.184 nan 8.270 nan 0.000 0.516 244 S N 2.369 118.056 115.700 -0.021 0.000 2.576 244 S HA -0.030 4.447 4.470 0.012 0.000 0.276 244 S C 0.369 174.987 174.600 0.029 0.000 1.339 244 S CA -0.762 57.430 58.200 -0.013 0.000 1.039 244 S CB 0.836 64.007 63.200 -0.048 0.000 0.902 244 S HN 0.227 nan 8.310 nan 0.000 0.516 245 E N 3.057 123.262 120.200 0.008 0.000 2.328 245 E HA 0.182 4.539 4.350 0.012 0.000 0.265 245 E C -2.473 174.132 176.600 0.009 0.000 1.057 245 E CA -1.702 54.703 56.400 0.007 0.000 0.916 245 E CB -0.775 28.922 29.700 -0.005 0.000 0.993 245 E HN 0.401 nan 8.360 nan 0.000 0.446 246 P HA -0.045 nan 4.420 nan 0.000 0.262 246 P C -0.107 177.178 177.300 -0.026 0.000 1.182 246 P CA 0.386 63.482 63.100 -0.005 0.000 0.761 246 P CB 0.347 32.023 31.700 -0.040 0.000 0.795 247 R N 6.146 126.628 120.500 -0.031 0.000 2.607 247 R HA 0.394 4.741 4.340 0.012 0.000 0.261 247 R C -1.257 175.008 176.300 -0.058 0.000 1.051 247 R CA -1.479 54.596 56.100 -0.041 0.000 1.110 247 R CB 0.245 30.521 30.300 -0.041 0.000 1.158 247 R HN 0.253 nan 8.270 nan 0.000 0.543 248 P HA -0.002 nan 4.420 nan 0.000 0.206 248 P C 0.300 177.553 177.300 -0.078 0.000 1.209 248 P CA 0.619 63.682 63.100 -0.061 0.000 0.923 248 P CB -0.746 30.924 31.700 -0.050 0.000 0.761 249 G N -0.074 108.670 108.800 -0.093 0.000 2.568 249 G HA2 0.081 4.048 3.960 0.012 0.000 0.231 249 G HA3 0.081 4.048 3.960 0.012 0.000 0.231 249 G C 1.271 176.066 174.900 -0.176 0.000 1.261 249 G CA -0.224 44.793 45.100 -0.138 0.000 0.855 249 G HN 0.078 nan 8.290 nan 0.000 0.576 250 V N 1.957 121.731 119.914 -0.232 0.000 2.244 250 V HA -0.056 4.071 4.120 0.012 0.000 0.244 250 V C 1.455 177.327 176.094 -0.371 0.000 1.042 250 V CA 1.210 63.370 62.300 -0.233 0.000 1.006 250 V CB -0.704 31.042 31.823 -0.128 0.000 0.641 250 V HN 0.548 nan 8.190 nan 0.000 0.446 251 L N 1.063 121.863 121.223 -0.706 0.000 2.349 251 L HA 0.553 4.900 4.340 0.012 0.000 0.275 251 L C -0.732 175.932 176.870 -0.343 0.000 1.115 251 L CA -0.004 54.434 54.840 -0.671 0.000 0.820 251 L CB 1.258 42.649 42.059 -1.112 0.000 1.135 251 L HN 0.231 nan 8.230 nan 0.000 0.445 252 L N 4.974 126.084 121.223 -0.188 0.000 2.482 252 L HA 0.519 4.866 4.340 0.012 0.000 0.269 252 L C -0.986 175.884 176.870 -0.000 0.000 0.967 252 L CA -0.387 54.398 54.840 -0.091 0.000 0.851 252 L CB 1.635 43.649 42.059 -0.074 0.000 1.242 252 L HN 0.642 nan 8.230 nan 0.000 0.404 253 R N 4.834 125.352 120.500 0.030 0.000 2.891 253 R HA 0.609 4.956 4.340 0.012 0.000 0.248 253 R C 0.289 176.674 176.300 0.142 0.000 1.439 253 R CA -0.156 56.007 56.100 0.104 0.000 1.288 253 R CB 0.294 30.648 30.300 0.089 0.000 1.212 253 R HN 0.786 nan 8.270 nan 0.000 0.605 254 A N 4.018 126.963 122.820 0.208 0.000 2.507 254 A HA 0.197 4.524 4.320 0.012 0.000 0.235 254 A C -1.972 175.820 177.584 0.346 0.000 1.070 254 A CA -0.865 51.317 52.037 0.242 0.000 0.768 254 A CB -0.164 18.969 19.000 0.222 0.000 1.011 254 A HN 0.328 nan 8.150 nan 0.000 0.502 255 P HA 0.492 nan 4.420 nan 0.000 0.282 255 P C -1.006 176.541 177.300 0.412 0.000 1.249 255 P CA -0.107 63.149 63.100 0.260 0.000 0.806 255 P CB 0.576 32.364 31.700 0.146 0.000 0.984 256 F N 2.728 122.720 119.950 0.070 0.000 2.540 256 F HA 0.556 5.090 4.527 0.012 0.000 0.317 256 F C -2.159 173.605 175.800 -0.060 0.000 1.104 256 F CA -2.441 55.527 58.000 -0.053 0.000 0.913 256 F CB 0.638 39.430 39.000 -0.347 0.000 1.170 256 F HN 0.266 nan 8.300 nan 0.000 0.450 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 62.419 63.100 -1.135 0.000 0.800 257 P CB 0.000 31.215 31.700 -0.809 0.000 0.726