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 2rhb_1_C DATA FIRST_RESID 0 DATA SEQUENCE MSLENVAYNV VNKGHFDGHA GEAPVSIINN AVYTKVDGID VEIFENKTTL DATA SEQUENCE PVNVAFELWA KRNIKPVPEI KILNNLGVDI AANTVIWDYK REAPAHVSTI DATA SEQUENCE GVCTMTDIAK KPTESACSSL TVLFDGRVEG QVDLFRNARN GVLITEGSVK DATA SEQUENCE GLTPSKGPAQ ASVNGVTLIG ESVKTQFNYF KKVDGIIQQL PETYFTQSRD DATA SEQUENCE LEDFKPRSQM ETDFLELAMD EFIQRYKLEG YAFEAIVYGD FSHGQLGGLH DATA SEQUENCE LMIGLAKRSQ DSPLKLEDFI PMDSTVKNYF ITDAQTGSSK CVCSVIDLLL DATA SEQUENCE DDFVEIIKSQ DLSVISKVVK VTIDYAEISF MLWCKDGHVE TFYPK 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.304 176.300 0.007 0.000 1.140 0 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 0 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 1 S N -0.503 115.210 115.700 0.022 0.000 2.546 1 S HA 0.621 5.091 4.470 0.000 0.000 0.272 1 S C 0.388 175.033 174.600 0.076 0.000 1.140 1 S CA -1.098 57.130 58.200 0.047 0.000 0.920 1 S CB 1.997 65.230 63.200 0.056 0.000 1.083 1 S HN 0.384 nan 8.310 nan 0.000 0.476 2 L N 0.962 122.242 121.223 0.096 0.000 2.064 2 L HA -0.243 4.097 4.340 0.000 0.000 0.216 2 L C 2.071 179.072 176.870 0.219 0.000 1.077 2 L CA 2.039 56.982 54.840 0.171 0.000 0.766 2 L CB -0.286 41.857 42.059 0.140 0.000 0.890 2 L HN 0.823 nan 8.230 nan 0.000 0.435 3 E N -0.511 119.784 120.200 0.159 0.000 2.152 3 E HA -0.202 4.148 4.350 0.000 0.000 0.192 3 E C 1.738 178.457 176.600 0.198 0.000 0.983 3 E CA 1.189 57.690 56.400 0.169 0.000 0.818 3 E CB -0.158 29.611 29.700 0.115 0.000 0.758 3 E HN 0.497 nan 8.360 nan 0.000 0.467 4 N N -0.247 118.554 118.700 0.168 0.000 2.171 4 N HA -0.115 4.625 4.740 0.000 0.000 0.184 4 N C 1.470 177.161 175.510 0.302 0.000 1.021 4 N CA 0.989 54.158 53.050 0.198 0.000 0.854 4 N CB -0.006 38.577 38.487 0.161 0.000 0.994 4 N HN -0.020 nan 8.380 nan 0.000 0.426 5 V N 0.878 120.933 119.914 0.236 0.000 2.295 5 V HA -0.204 3.916 4.120 0.000 0.000 0.246 5 V C 2.474 178.690 176.094 0.203 0.000 1.049 5 V CA 1.900 64.298 62.300 0.163 0.000 1.024 5 V CB -1.312 30.427 31.823 -0.139 0.000 0.648 5 V HN 0.495 nan 8.190 nan 0.000 0.447 6 A N -0.827 122.210 122.820 0.361 0.000 1.883 6 A HA -0.314 4.006 4.320 0.000 0.000 0.217 6 A C 2.177 179.930 177.584 0.282 0.000 1.186 6 A CA 2.353 54.650 52.037 0.433 0.000 0.624 6 A CB -0.905 18.316 19.000 0.368 0.000 0.822 6 A HN 0.657 nan 8.150 nan 0.000 0.444 7 Y N 1.251 121.634 120.300 0.137 0.000 2.128 7 Y HA -0.254 4.296 4.550 0.000 0.000 0.284 7 Y C 2.369 178.282 175.900 0.021 0.000 1.154 7 Y CA 2.201 60.345 58.100 0.073 0.000 1.149 7 Y CB -0.354 38.140 38.460 0.057 0.000 0.976 7 Y HN 0.391 nan 8.280 nan 0.000 0.505 8 N N -0.397 118.406 118.700 0.173 0.000 2.104 8 N HA -0.194 4.546 4.740 0.000 0.000 0.190 8 N C 1.811 177.249 175.510 -0.121 0.000 1.024 8 N CA 1.804 54.827 53.050 -0.044 0.000 0.853 8 N CB -0.201 38.228 38.487 -0.098 0.000 1.008 8 N HN 0.274 nan 8.380 nan 0.000 0.424 9 V N 1.482 121.389 119.914 -0.011 0.000 2.307 9 V HA -0.165 3.956 4.120 0.000 0.000 0.245 9 V C 2.563 178.676 176.094 0.030 0.000 1.045 9 V CA 1.490 63.808 62.300 0.030 0.000 1.024 9 V CB -0.538 31.414 31.823 0.215 0.000 0.651 9 V HN 0.239 nan 8.190 nan 0.000 0.449 10 V N -1.014 118.904 119.914 0.007 0.000 2.453 10 V HA -0.135 3.985 4.120 0.000 0.000 0.247 10 V C 1.745 177.758 176.094 -0.136 0.000 1.048 10 V CA 2.424 64.703 62.300 -0.035 0.000 1.049 10 V CB -1.074 30.732 31.823 -0.028 0.000 0.672 10 V HN 0.556 nan 8.190 nan 0.000 0.457 11 N N 0.234 118.768 118.700 -0.278 0.000 2.387 11 N HA 0.073 4.813 4.740 0.000 0.000 0.176 11 N C 1.426 176.790 175.510 -0.243 0.000 1.022 11 N CA 0.728 53.578 53.050 -0.333 0.000 0.883 11 N CB 0.064 38.171 38.487 -0.634 0.000 1.019 11 N HN 0.355 nan 8.380 nan 0.000 0.435 12 K N -0.820 119.435 120.400 -0.241 0.000 2.373 12 K HA 0.366 4.686 4.320 0.000 0.000 0.200 12 K C 0.875 177.427 176.600 -0.079 0.000 1.054 12 K CA 0.465 56.623 56.287 -0.216 0.000 1.065 12 K CB 1.376 33.660 32.500 -0.361 0.000 0.886 12 K HN 0.229 nan 8.250 nan 0.000 0.546 13 G N 2.127 110.899 108.800 -0.048 0.000 2.234 13 G HA2 -0.292 3.668 3.960 0.000 0.000 0.235 13 G HA3 -0.292 3.668 3.960 0.000 0.000 0.235 13 G C 0.070 175.001 174.900 0.053 0.000 0.997 13 G CA 0.697 45.823 45.100 0.043 0.000 0.623 13 G HN 0.660 nan 8.290 nan 0.000 0.514 14 H N -3.156 115.791 119.070 -0.205 0.000 2.849 14 H HA 0.604 5.160 4.556 0.000 0.000 0.271 14 H C -0.875 174.344 175.328 -0.183 0.000 1.461 14 H CA -0.978 54.888 56.048 -0.304 0.000 1.146 14 H CB 0.246 29.808 29.762 -0.332 0.000 1.834 14 H HN 0.497 nan 8.280 nan 0.000 0.555 15 F N 1.375 121.039 119.950 -0.476 0.000 2.456 15 F HA 0.241 4.768 4.527 0.000 0.000 0.358 15 F C 0.341 175.822 175.800 -0.532 0.000 1.095 15 F CA 0.453 58.202 58.000 -0.417 0.000 1.216 15 F CB 1.127 39.962 39.000 -0.276 0.000 1.125 15 F HN 0.761 nan 8.300 nan 0.000 0.549 16 D N 1.838 121.595 120.400 -1.072 0.000 2.348 16 D HA 0.182 4.823 4.640 0.000 0.000 0.283 16 D C 1.253 177.238 176.300 -0.526 0.000 1.096 16 D CA 1.054 54.662 54.000 -0.653 0.000 0.863 16 D CB 0.679 41.178 40.800 -0.501 0.000 1.465 16 D HN 0.758 nan 8.370 nan 0.000 0.515 17 G N -0.197 108.032 108.800 -0.952 0.000 2.211 17 G HA2 -0.191 3.769 3.960 0.000 0.000 0.201 17 G HA3 -0.191 3.769 3.960 0.000 0.000 0.201 17 G C 0.096 174.823 174.900 -0.288 0.000 0.997 17 G CA -0.181 44.599 45.100 -0.534 0.000 0.652 17 G HN 0.419 nan 8.290 nan 0.000 0.500 18 H N 1.323 120.188 119.070 -0.341 0.000 2.848 18 H HA 0.452 5.009 4.556 0.000 0.000 0.341 18 H C 1.064 176.306 175.328 -0.144 0.000 1.060 18 H CA 0.491 56.442 56.048 -0.162 0.000 1.444 18 H CB 1.280 31.007 29.762 -0.058 0.000 1.446 18 H HN 0.570 nan 8.280 nan 0.000 0.583 19 A N 2.705 125.480 122.820 -0.076 0.000 2.386 19 A HA 0.534 4.855 4.320 0.000 0.000 0.248 19 A C 0.792 178.155 177.584 -0.369 0.000 1.082 19 A CA 0.531 52.481 52.037 -0.145 0.000 0.789 19 A CB 0.370 19.295 19.000 -0.125 0.000 1.025 19 A HN 0.932 nan 8.150 nan 0.000 0.490 20 G N 0.008 108.519 108.800 -0.482 0.000 2.339 20 G HA2 0.429 4.390 3.960 0.000 0.000 0.381 20 G HA3 0.429 4.390 3.960 0.000 0.000 0.381 20 G C -1.391 173.162 174.900 -0.578 0.000 1.400 20 G CA -0.660 43.855 45.100 -0.974 0.000 1.002 20 G HN 0.857 nan 8.290 nan 0.000 0.633 21 E N -0.780 119.215 120.200 -0.342 0.000 2.287 21 E HA 0.621 4.972 4.350 0.000 0.000 0.274 21 E C -0.062 176.669 176.600 0.218 0.000 0.896 21 E CA -0.272 56.153 56.400 0.042 0.000 0.788 21 E CB 1.969 31.676 29.700 0.011 0.000 1.244 21 E HN 1.125 nan 8.360 nan 0.000 0.408 22 A N 3.873 126.865 122.820 0.287 0.000 2.324 22 A HA 0.756 5.077 4.320 0.000 0.000 0.330 22 A C -2.403 175.273 177.584 0.153 0.000 1.165 22 A CA -1.644 50.530 52.037 0.229 0.000 0.813 22 A CB 0.509 19.638 19.000 0.215 0.000 1.197 22 A HN 0.354 nan 8.150 nan 0.000 0.484 23 P HA 0.366 nan 4.420 nan 0.000 0.275 23 P C -0.778 176.572 177.300 0.084 0.000 1.227 23 P CA -0.013 63.139 63.100 0.087 0.000 0.781 23 P CB 1.228 32.969 31.700 0.069 0.000 0.906 24 V N 2.392 122.349 119.914 0.072 0.000 2.789 24 V HA 0.347 4.467 4.120 0.000 0.000 0.311 24 V C -0.237 175.888 176.094 0.052 0.000 1.073 24 V CA -0.395 61.941 62.300 0.060 0.000 0.921 24 V CB 2.445 34.297 31.823 0.049 0.000 1.009 24 V HN 0.539 nan 8.190 nan 0.000 0.426 25 S N 4.972 120.713 115.700 0.068 0.000 2.473 25 S HA 0.675 5.145 4.470 0.000 0.000 0.307 25 S C -0.576 174.084 174.600 0.099 0.000 1.094 25 S CA -0.390 57.847 58.200 0.061 0.000 1.070 25 S CB 1.363 64.577 63.200 0.025 0.000 1.019 25 S HN 0.515 nan 8.310 nan 0.000 0.480 26 I N 3.918 124.526 120.570 0.065 0.000 2.312 26 I HA 0.550 4.720 4.170 0.000 0.000 0.290 26 I C -0.461 175.702 176.117 0.077 0.000 1.008 26 I CA -0.259 61.088 61.300 0.078 0.000 1.226 26 I CB 0.756 38.783 38.000 0.045 0.000 1.371 26 I HN 0.535 nan 8.210 nan 0.000 0.468 27 I N 6.416 127.067 120.570 0.134 0.000 2.787 27 I HA 0.302 4.472 4.170 0.000 0.000 0.294 27 I C -0.794 175.412 176.117 0.147 0.000 1.365 27 I CA -0.325 61.025 61.300 0.084 0.000 1.029 27 I CB 1.675 39.658 38.000 -0.027 0.000 1.313 27 I HN 0.636 nan 8.210 nan 0.000 0.431 28 N N 4.613 123.360 118.700 0.079 0.000 2.754 28 N HA -0.224 4.517 4.740 0.000 0.000 0.248 28 N C 0.128 175.671 175.510 0.055 0.000 1.093 28 N CA 1.336 54.428 53.050 0.070 0.000 0.699 28 N CB -1.362 37.180 38.487 0.092 0.000 1.016 28 N HN 0.821 nan 8.380 nan 0.000 0.552 29 N N -1.659 117.070 118.700 0.049 0.000 2.735 29 N HA -0.225 4.515 4.740 0.000 0.000 0.248 29 N C -0.615 174.892 175.510 -0.006 0.000 1.083 29 N CA 1.329 54.398 53.050 0.031 0.000 0.703 29 N CB -1.033 37.460 38.487 0.011 0.000 1.005 29 N HN 0.793 nan 8.380 nan 0.000 0.550 30 A N -1.431 121.397 122.820 0.014 0.000 2.556 30 A HA 0.748 5.068 4.320 0.000 0.000 0.294 30 A C -0.644 176.889 177.584 -0.085 0.000 1.091 30 A CA -0.444 51.528 52.037 -0.107 0.000 0.704 30 A CB 1.895 20.759 19.000 -0.227 0.000 1.300 30 A HN 0.145 nan 8.150 nan 0.000 0.406 31 V N 1.673 121.444 119.914 -0.239 0.000 2.398 31 V HA 0.456 4.576 4.120 0.000 0.000 0.286 31 V C -1.096 174.777 176.094 -0.369 0.000 1.026 31 V CA -0.136 61.984 62.300 -0.299 0.000 0.868 31 V CB 0.598 31.985 31.823 -0.727 0.000 0.982 31 V HN 0.753 nan 8.190 nan 0.000 0.443 32 Y N 2.050 122.278 120.300 -0.119 0.000 2.487 32 Y HA 0.669 5.219 4.550 0.000 0.000 0.337 32 Y C 0.535 176.407 175.900 -0.047 0.000 1.076 32 Y CA -0.508 57.552 58.100 -0.067 0.000 1.115 32 Y CB 2.338 40.772 38.460 -0.044 0.000 1.235 32 Y HN 0.542 nan 8.280 nan 0.000 0.468 33 T N 1.502 116.138 114.554 0.136 0.000 2.907 33 T HA 0.436 4.786 4.350 0.000 0.000 0.292 33 T C -1.377 173.380 174.700 0.096 0.000 1.043 33 T CA -0.908 61.252 62.100 0.099 0.000 1.003 33 T CB 1.062 69.980 68.868 0.083 0.000 1.084 33 T HN 0.458 nan 8.240 nan 0.000 0.483 34 K N 2.347 122.791 120.400 0.075 0.000 2.248 34 K HA 0.630 4.950 4.320 0.000 0.000 0.281 34 K C -1.356 175.274 176.600 0.051 0.000 1.054 34 K CA -0.391 55.930 56.287 0.058 0.000 0.903 34 K CB 0.797 33.325 32.500 0.046 0.000 1.077 34 K HN 0.348 nan 8.250 nan 0.000 0.474 35 V N 5.049 124.990 119.914 0.045 0.000 2.409 35 V HA 0.189 4.309 4.120 0.000 0.000 0.290 35 V C -0.815 175.296 176.094 0.029 0.000 1.017 35 V CA -0.797 61.524 62.300 0.035 0.000 0.841 35 V CB 1.476 33.319 31.823 0.033 0.000 1.003 35 V HN 0.972 nan 8.190 nan 0.000 0.426 36 D N 4.382 124.797 120.400 0.025 0.000 2.708 36 D HA -0.199 4.442 4.640 0.000 0.000 0.236 36 D C 1.328 177.639 176.300 0.019 0.000 1.146 36 D CA 1.631 55.643 54.000 0.020 0.000 0.662 36 D CB -1.089 39.721 40.800 0.017 0.000 1.059 36 D HN 1.409 nan 8.370 nan 0.000 0.428 37 G N -0.923 107.889 108.800 0.020 0.000 2.179 37 G HA2 -0.311 3.649 3.960 0.000 0.000 0.260 37 G HA3 -0.311 3.649 3.960 0.000 0.000 0.260 37 G C 0.355 175.262 174.900 0.013 0.000 0.977 37 G CA 0.625 45.734 45.100 0.015 0.000 0.641 37 G HN 0.765 nan 8.290 nan 0.000 0.533 38 I N -2.153 118.428 120.570 0.018 0.000 2.603 38 I HA 0.761 4.932 4.170 0.000 0.000 0.300 38 I C -0.793 175.345 176.117 0.034 0.000 1.017 38 I CA -1.825 59.486 61.300 0.018 0.000 1.098 38 I CB 1.605 39.615 38.000 0.017 0.000 1.279 38 I HN -0.150 nan 8.210 nan 0.000 0.437 39 D N 4.134 124.553 120.400 0.032 0.000 2.312 39 D HA 0.324 4.964 4.640 0.000 0.000 0.252 39 D C -0.682 175.712 176.300 0.157 0.000 1.150 39 D CA 0.035 54.084 54.000 0.082 0.000 0.870 39 D CB 2.170 42.968 40.800 -0.003 0.000 1.153 39 D HN 0.481 nan 8.370 nan 0.000 0.457 40 V N 2.534 122.558 119.914 0.182 0.000 2.444 40 V HA 0.174 4.294 4.120 0.000 0.000 0.294 40 V C -0.267 175.886 176.094 0.097 0.000 1.022 40 V CA -0.843 61.544 62.300 0.146 0.000 0.850 40 V CB 1.763 33.631 31.823 0.075 0.000 0.992 40 V HN 0.491 nan 8.190 nan 0.000 0.426 41 E N 5.022 125.208 120.200 -0.023 0.000 2.366 41 E HA 0.170 4.520 4.350 0.000 0.000 0.266 41 E C 0.780 177.248 176.600 -0.221 0.000 1.015 41 E CA 0.197 56.343 56.400 -0.423 0.000 0.906 41 E CB 0.851 30.200 29.700 -0.585 0.000 0.979 41 E HN 0.828 nan 8.360 nan 0.000 0.443 42 I N 2.054 122.502 120.570 -0.204 0.000 4.139 42 I HA 0.383 4.553 4.170 0.000 0.000 0.335 42 I C -0.318 175.800 176.117 0.003 0.000 1.327 42 I CA -0.377 60.913 61.300 -0.016 0.000 1.112 42 I CB 0.480 38.553 38.000 0.121 0.000 1.058 42 I HN 0.248 nan 8.210 nan 0.000 0.396 43 F N 1.896 121.618 119.950 -0.380 0.000 2.604 43 F HA 0.487 5.014 4.527 0.000 0.000 0.316 43 F C -1.175 174.384 175.800 -0.401 0.000 1.136 43 F CA -0.748 56.979 58.000 -0.455 0.000 0.989 43 F CB 1.769 40.576 39.000 -0.321 0.000 1.258 43 F HN -0.046 nan 8.300 nan 0.000 0.451 44 E N 5.175 124.712 120.200 -1.106 0.000 2.129 44 E HA 0.187 4.538 4.350 0.000 0.000 0.268 44 E C -1.027 174.878 176.600 -1.159 0.000 0.900 44 E CA -0.582 55.314 56.400 -0.840 0.000 0.755 44 E CB 0.896 30.295 29.700 -0.501 0.000 1.117 44 E HN 0.742 nan 8.360 nan 0.000 0.410 45 N N 4.517 122.783 118.700 -0.723 0.000 2.401 45 N HA 0.043 4.783 4.740 0.000 0.000 0.255 45 N C 0.249 175.652 175.510 -0.178 0.000 1.110 45 N CA 0.068 52.904 53.050 -0.357 0.000 0.949 45 N CB 0.471 39.009 38.487 0.084 0.000 1.110 45 N HN 0.403 nan 8.380 nan 0.000 0.490 46 K N 1.526 121.851 120.400 -0.126 0.000 2.374 46 K HA 0.038 4.358 4.320 0.000 0.000 0.202 46 K C 0.714 177.309 176.600 -0.009 0.000 1.040 46 K CA -0.045 56.203 56.287 -0.064 0.000 1.085 46 K CB 0.682 33.135 32.500 -0.079 0.000 0.873 46 K HN 0.629 nan 8.250 nan 0.000 0.539 47 T N -1.366 113.219 114.554 0.051 0.000 2.810 47 T HA 0.038 4.388 4.350 0.000 0.000 0.277 47 T C 1.439 176.168 174.700 0.049 0.000 0.973 47 T CA -0.113 62.019 62.100 0.053 0.000 0.949 47 T CB 1.340 70.283 68.868 0.125 0.000 1.075 47 T HN 0.086 nan 8.240 nan 0.000 0.537 48 T N -1.441 113.137 114.554 0.040 0.000 3.060 48 T HA 0.302 4.653 4.350 0.000 0.000 0.249 48 T C 0.711 175.444 174.700 0.055 0.000 1.079 48 T CA -0.347 61.775 62.100 0.038 0.000 1.013 48 T CB -0.568 68.313 68.868 0.022 0.000 0.975 48 T HN 0.462 nan 8.240 nan 0.000 0.518 49 L N 1.894 123.164 121.223 0.079 0.000 2.436 49 L HA 0.405 4.746 4.340 0.000 0.000 0.265 49 L C -2.134 174.798 176.870 0.103 0.000 1.168 49 L CA -2.529 52.365 54.840 0.090 0.000 0.815 49 L CB 0.036 42.162 42.059 0.112 0.000 1.109 49 L HN -0.053 nan 8.230 nan 0.000 0.462 50 P HA -0.124 nan 4.420 nan 0.000 0.263 50 P C 0.784 178.164 177.300 0.133 0.000 1.175 50 P CA 0.222 63.378 63.100 0.092 0.000 0.761 50 P CB 0.559 32.304 31.700 0.074 0.000 0.794 51 V N 3.764 123.761 119.914 0.138 0.000 2.317 51 V HA -0.312 3.808 4.120 0.000 0.000 0.251 51 V C 1.914 178.130 176.094 0.203 0.000 1.065 51 V CA 2.681 65.098 62.300 0.194 0.000 1.049 51 V CB -0.896 31.009 31.823 0.138 0.000 0.651 51 V HN 0.688 nan 8.190 nan 0.000 0.450 52 N N -0.244 118.540 118.700 0.140 0.000 2.216 52 N HA -0.109 4.632 4.740 0.000 0.000 0.183 52 N C 1.737 177.332 175.510 0.142 0.000 1.017 52 N CA 1.888 55.025 53.050 0.145 0.000 0.861 52 N CB -0.581 37.968 38.487 0.104 0.000 0.986 52 N HN 0.447 nan 8.380 nan 0.000 0.428 53 V N 1.987 121.966 119.914 0.109 0.000 2.270 53 V HA -0.139 3.981 4.120 0.000 0.000 0.245 53 V C 2.947 179.093 176.094 0.087 0.000 1.043 53 V CA 1.927 64.274 62.300 0.078 0.000 1.014 53 V CB -1.184 30.684 31.823 0.074 0.000 0.645 53 V HN 0.477 nan 8.190 nan 0.000 0.447 54 A N -0.420 122.496 122.820 0.159 0.000 1.948 54 A HA -0.285 4.036 4.320 0.000 0.000 0.220 54 A C 2.121 179.698 177.584 -0.011 0.000 1.177 54 A CA 2.258 54.437 52.037 0.238 0.000 0.636 54 A CB -0.773 18.491 19.000 0.440 0.000 0.815 54 A HN 0.529 nan 8.150 nan 0.000 0.449 55 F N 0.955 120.643 119.950 -0.436 0.000 2.075 55 F HA -0.173 4.354 4.527 0.000 0.000 0.297 55 F C 2.211 177.798 175.800 -0.354 0.000 1.113 55 F CA 2.155 59.654 58.000 -0.835 0.000 1.218 55 F CB -0.686 38.000 39.000 -0.524 0.000 0.984 55 F HN 0.444 nan 8.300 nan 0.000 0.472 56 E N 0.373 120.391 120.200 -0.305 0.000 2.070 56 E HA -0.231 4.120 4.350 0.000 0.000 0.197 56 E C 2.208 178.609 176.600 -0.331 0.000 1.004 56 E CA 2.195 58.370 56.400 -0.375 0.000 0.805 56 E CB -0.582 28.992 29.700 -0.210 0.000 0.744 56 E HN 0.557 nan 8.360 nan 0.000 0.451 57 L N -0.572 120.556 121.223 -0.159 0.000 2.056 57 L HA -0.100 4.240 4.340 0.000 0.000 0.207 57 L C 2.424 179.228 176.870 -0.109 0.000 1.078 57 L CA 1.324 56.135 54.840 -0.048 0.000 0.749 57 L CB -0.665 41.476 42.059 0.137 0.000 0.901 57 L HN 0.412 nan 8.230 nan 0.000 0.433 58 W N 1.265 122.281 121.300 -0.473 0.000 2.335 58 W HA -0.248 4.412 4.660 0.000 0.000 0.311 58 W C 2.503 178.630 176.519 -0.654 0.000 1.213 58 W CA 1.835 58.596 57.345 -0.972 0.000 1.274 58 W CB -0.246 28.572 29.460 -1.070 0.000 1.148 58 W HN 0.092 nan 8.180 nan 0.000 0.498 59 A N 0.352 122.733 122.820 -0.732 0.000 1.972 59 A HA -0.174 4.146 4.320 0.000 0.000 0.219 59 A C 1.823 179.145 177.584 -0.437 0.000 1.169 59 A CA 1.727 53.296 52.037 -0.781 0.000 0.635 59 A CB -0.656 17.944 19.000 -0.667 0.000 0.810 59 A HN 0.382 nan 8.150 nan 0.000 0.446 60 K N -0.134 120.064 120.400 -0.337 0.000 2.551 60 K HA 0.136 4.456 4.320 0.000 0.000 0.204 60 K C 0.196 176.730 176.600 -0.110 0.000 1.033 60 K CA -0.361 55.833 56.287 -0.154 0.000 1.187 60 K CB 0.051 32.443 32.500 -0.181 0.000 0.900 60 K HN 0.363 nan 8.250 nan 0.000 0.499 61 R N 1.671 122.034 120.500 -0.229 0.000 2.598 61 R HA -0.107 4.233 4.340 0.000 0.000 0.266 61 R C 0.237 176.516 176.300 -0.034 0.000 0.977 61 R CA 0.362 56.373 56.100 -0.148 0.000 1.097 61 R CB 0.152 30.250 30.300 -0.337 0.000 0.911 61 R HN 0.140 nan 8.270 nan 0.000 0.419 62 N N 3.248 121.972 118.700 0.040 0.000 2.422 62 N HA 0.027 4.767 4.740 0.000 0.000 0.264 62 N C 0.720 176.249 175.510 0.032 0.000 1.063 62 N CA -0.060 53.015 53.050 0.042 0.000 0.959 62 N CB 0.735 39.261 38.487 0.065 0.000 1.087 62 N HN 0.557 nan 8.380 nan 0.000 0.483 63 I N 0.083 120.635 120.570 -0.031 0.000 3.783 63 I HA 0.207 4.377 4.170 0.000 0.000 0.310 63 I C 0.389 176.492 176.117 -0.023 0.000 1.274 63 I CA -0.220 61.037 61.300 -0.073 0.000 1.294 63 I CB 0.072 37.922 38.000 -0.251 0.000 1.051 63 I HN 0.102 nan 8.210 nan 0.000 0.435 64 K N 2.283 122.689 120.400 0.011 0.000 2.187 64 K HA 0.243 4.564 4.320 0.000 0.000 0.247 64 K C -2.312 174.338 176.600 0.082 0.000 1.019 64 K CA -1.428 54.884 56.287 0.042 0.000 0.893 64 K CB -0.513 32.017 32.500 0.050 0.000 1.025 64 K HN -0.041 nan 8.250 nan 0.000 0.500 65 P HA -0.022 nan 4.420 nan 0.000 0.266 65 P C -1.074 176.415 177.300 0.315 0.000 1.215 65 P CA -0.156 63.063 63.100 0.197 0.000 0.763 65 P CB 0.485 32.302 31.700 0.195 0.000 0.806 66 V N 1.958 122.020 119.914 0.246 0.000 2.914 66 V HA 0.718 4.838 4.120 0.000 0.000 0.314 66 V C -2.741 173.516 176.094 0.273 0.000 1.084 66 V CA -3.458 58.954 62.300 0.186 0.000 0.963 66 V CB 1.735 33.619 31.823 0.102 0.000 1.025 66 V HN 0.181 nan 8.190 nan 0.000 0.432 67 P HA 0.169 nan 4.420 nan 0.000 0.267 67 P C -0.269 177.152 177.300 0.202 0.000 1.200 67 P CA 0.116 63.392 63.100 0.294 0.000 0.772 67 P CB 0.264 32.144 31.700 0.299 0.000 0.855 68 E N 1.466 121.771 120.200 0.176 0.000 2.414 68 E HA -0.018 4.332 4.350 0.000 0.000 0.263 68 E C 1.197 177.873 176.600 0.126 0.000 1.000 68 E CA -0.006 56.472 56.400 0.130 0.000 0.914 68 E CB 0.251 30.014 29.700 0.104 0.000 0.948 68 E HN 0.391 nan 8.360 nan 0.000 0.444 69 I N 3.741 124.366 120.570 0.093 0.000 2.335 69 I HA -0.353 3.818 4.170 0.000 0.000 0.251 69 I C 2.426 178.589 176.117 0.078 0.000 1.129 69 I CA 1.415 62.753 61.300 0.064 0.000 1.402 69 I CB -0.350 37.647 38.000 -0.004 0.000 1.069 69 I HN 0.555 nan 8.210 nan 0.000 0.424 70 K N 1.008 121.456 120.400 0.079 0.000 2.074 70 K HA -0.215 4.105 4.320 0.000 0.000 0.209 70 K C 1.959 178.633 176.600 0.122 0.000 1.048 70 K CA 1.538 57.876 56.287 0.086 0.000 0.926 70 K CB -0.484 32.066 32.500 0.082 0.000 0.713 70 K HN 0.202 nan 8.250 nan 0.000 0.444 71 I N 2.041 122.701 120.570 0.151 0.000 2.226 71 I HA -0.213 3.957 4.170 0.000 0.000 0.245 71 I C 2.511 178.728 176.117 0.166 0.000 1.100 71 I CA 1.295 62.708 61.300 0.190 0.000 1.374 71 I CB -1.098 37.024 38.000 0.203 0.000 1.057 71 I HN 0.202 nan 8.210 nan 0.000 0.413 72 L N 0.393 121.717 121.223 0.167 0.000 2.093 72 L HA -0.194 4.146 4.340 0.000 0.000 0.208 72 L C 2.335 179.291 176.870 0.144 0.000 1.085 72 L CA 1.088 56.031 54.840 0.171 0.000 0.755 72 L CB -0.773 41.409 42.059 0.205 0.000 0.904 72 L HN 0.256 nan 8.230 nan 0.000 0.435 73 N N 0.424 119.198 118.700 0.123 0.000 2.058 73 N HA -0.157 4.583 4.740 0.000 0.000 0.191 73 N C 1.619 177.182 175.510 0.088 0.000 1.037 73 N CA 1.255 54.363 53.050 0.098 0.000 0.848 73 N CB -0.622 37.907 38.487 0.069 0.000 1.021 73 N HN 0.249 nan 8.380 nan 0.000 0.422 74 N N 0.603 119.362 118.700 0.098 0.000 2.258 74 N HA -0.115 4.625 4.740 0.000 0.000 0.187 74 N C 1.243 176.810 175.510 0.095 0.000 1.012 74 N CA 0.510 53.623 53.050 0.105 0.000 0.870 74 N CB -0.276 38.300 38.487 0.148 0.000 0.977 74 N HN 0.150 nan 8.380 nan 0.000 0.434 75 L N -0.685 120.586 121.223 0.079 0.000 2.509 75 L HA 0.217 4.557 4.340 0.000 0.000 0.222 75 L C 1.413 178.314 176.870 0.052 0.000 1.123 75 L CA 0.707 55.570 54.840 0.038 0.000 0.856 75 L CB -0.844 41.220 42.059 0.009 0.000 0.985 75 L HN 0.345 nan 8.230 nan 0.000 0.456 76 G N -0.846 107.992 108.800 0.063 0.000 2.136 76 G HA2 -0.240 3.720 3.960 0.000 0.000 0.242 76 G HA3 -0.240 3.720 3.960 0.000 0.000 0.242 76 G C 0.358 175.284 174.900 0.043 0.000 0.989 76 G CA 0.185 45.317 45.100 0.053 0.000 0.682 76 G HN 0.104 nan 8.290 nan 0.000 0.522 77 V N 1.475 121.420 119.914 0.052 0.000 2.458 77 V HA 0.114 4.234 4.120 0.000 0.000 0.287 77 V C 1.238 177.291 176.094 -0.069 0.000 1.009 77 V CA 0.985 63.281 62.300 -0.007 0.000 1.091 77 V CB 0.900 32.738 31.823 0.026 0.000 0.960 77 V HN 0.377 nan 8.190 nan 0.000 0.476 78 D N 3.885 124.198 120.400 -0.146 0.000 2.301 78 D HA 0.270 4.911 4.640 0.000 0.000 0.206 78 D C 0.401 176.494 176.300 -0.345 0.000 0.979 78 D CA 0.791 54.708 54.000 -0.139 0.000 0.874 78 D CB 1.324 42.084 40.800 -0.068 0.000 0.968 78 D HN 0.501 nan 8.370 nan 0.000 0.510 79 I N -0.516 119.728 120.570 -0.543 0.000 2.947 79 I HA 0.436 4.607 4.170 0.000 0.000 0.301 79 I C -1.973 173.852 176.117 -0.486 0.000 1.453 79 I CA -0.850 60.141 61.300 -0.516 0.000 0.984 79 I CB 2.144 40.011 38.000 -0.221 0.000 1.333 79 I HN -0.172 nan 8.210 nan 0.000 0.475 80 A N 4.192 126.836 122.820 -0.293 0.000 2.337 80 A HA 0.880 5.201 4.320 0.000 0.000 0.329 80 A C -0.570 176.902 177.584 -0.187 0.000 1.146 80 A CA -0.359 51.556 52.037 -0.202 0.000 0.800 80 A CB 1.417 20.398 19.000 -0.031 0.000 1.220 80 A HN 0.907 nan 8.150 nan 0.000 0.472 81 A N 2.467 125.128 122.820 -0.266 0.000 2.350 81 A HA 0.500 4.820 4.320 0.000 0.000 0.293 81 A C 0.424 177.963 177.584 -0.074 0.000 1.231 81 A CA -0.237 51.676 52.037 -0.206 0.000 0.883 81 A CB -0.907 17.901 19.000 -0.320 0.000 1.133 81 A HN 1.298 nan 8.150 nan 0.000 0.533 82 N N -0.052 118.626 118.700 -0.037 0.000 2.735 82 N HA -0.150 4.590 4.740 0.000 0.000 0.248 82 N C -0.150 175.362 175.510 0.004 0.000 1.083 82 N CA 1.877 54.925 53.050 -0.004 0.000 0.703 82 N CB -1.254 37.243 38.487 0.017 0.000 1.005 82 N HN 1.001 nan 8.380 nan 0.000 0.550 83 T N -2.571 111.984 114.554 0.001 0.000 2.733 83 T HA 0.555 4.906 4.350 0.000 0.000 0.312 83 T C -1.760 172.965 174.700 0.041 0.000 1.590 83 T CA -0.555 61.557 62.100 0.020 0.000 1.005 83 T CB 1.139 70.020 68.868 0.022 0.000 1.528 83 T HN -0.111 nan 8.240 nan 0.000 0.496 84 V N 3.760 123.711 119.914 0.063 0.000 2.417 84 V HA 0.533 4.653 4.120 0.000 0.000 0.291 84 V C -0.171 176.010 176.094 0.145 0.000 1.024 84 V CA -0.930 61.438 62.300 0.114 0.000 0.861 84 V CB 1.560 33.460 31.823 0.127 0.000 0.985 84 V HN 0.699 nan 8.190 nan 0.000 0.436 85 I N 4.351 125.014 120.570 0.155 0.000 2.281 85 I HA 0.146 4.317 4.170 0.000 0.000 0.293 85 I C 0.145 176.348 176.117 0.143 0.000 1.085 85 I CA -0.182 61.202 61.300 0.140 0.000 1.257 85 I CB 0.352 38.410 38.000 0.097 0.000 1.430 85 I HN 0.731 nan 8.210 nan 0.000 0.489 86 W N 6.424 127.720 121.300 -0.007 0.000 2.238 86 W HA 0.091 4.751 4.660 0.001 0.000 0.321 86 W C -0.142 176.348 176.519 -0.049 0.000 1.293 86 W CA -0.042 57.250 57.345 -0.089 0.000 1.204 86 W CB 1.193 30.503 29.460 -0.251 0.000 1.167 86 W HN 0.455 nan 8.180 nan 0.000 0.553 87 D N 5.229 125.237 120.400 -0.653 0.000 2.443 87 D HA 0.057 4.698 4.640 0.000 0.000 0.221 87 D C 0.314 176.353 176.300 -0.434 0.000 1.097 87 D CA -0.307 53.462 54.000 -0.385 0.000 0.865 87 D CB 0.313 40.890 40.800 -0.373 0.000 1.034 87 D HN 0.305 nan 8.370 nan 0.000 0.511 88 Y N 2.541 122.815 120.300 -0.042 0.000 2.457 88 Y HA -0.078 4.473 4.550 0.000 0.000 0.292 88 Y C 2.292 178.224 175.900 0.052 0.000 1.125 88 Y CA 0.589 58.771 58.100 0.137 0.000 1.254 88 Y CB 0.061 38.667 38.460 0.245 0.000 1.012 88 Y HN 0.311 nan 8.280 nan 0.000 0.555 89 K N 1.281 121.766 120.400 0.141 0.000 2.026 89 K HA -0.125 4.195 4.320 0.000 0.000 0.208 89 K C 1.536 178.142 176.600 0.010 0.000 1.048 89 K CA 1.680 58.010 56.287 0.071 0.000 0.929 89 K CB -0.080 32.446 32.500 0.043 0.000 0.713 89 K HN 0.163 nan 8.250 nan 0.000 0.439 90 R N 0.819 121.276 120.500 -0.071 0.000 2.334 90 R HA 0.091 4.431 4.340 0.000 0.000 0.216 90 R C -0.577 175.633 176.300 -0.149 0.000 0.905 90 R CA 0.545 56.580 56.100 -0.108 0.000 1.064 90 R CB 0.014 30.226 30.300 -0.147 0.000 1.046 90 R HN 0.381 nan 8.270 nan 0.000 0.508 91 E N 0.085 120.187 120.200 -0.163 0.000 2.160 91 E HA -0.253 4.097 4.350 0.000 0.000 0.180 91 E C -0.765 175.594 176.600 -0.401 0.000 1.452 91 E CA 0.452 56.779 56.400 -0.121 0.000 0.683 91 E CB -1.375 28.427 29.700 0.171 0.000 1.072 91 E HN 0.395 nan 8.360 nan 0.000 0.332 92 A N 0.581 122.723 122.820 -1.130 0.000 2.610 92 A HA 0.714 5.035 4.320 0.000 0.000 0.291 92 A C -2.939 173.894 177.584 -1.252 0.000 1.086 92 A CA -1.705 49.736 52.037 -0.993 0.000 0.677 92 A CB 1.594 20.358 19.000 -0.393 0.000 1.278 92 A HN 0.033 nan 8.150 nan 0.000 0.414 93 P HA 0.337 nan 4.420 nan 0.000 0.271 93 P C 0.756 177.882 177.300 -0.289 0.000 1.216 93 P CA 0.557 63.490 63.100 -0.278 0.000 0.776 93 P CB 1.061 32.772 31.700 0.018 0.000 0.881 94 A N 2.902 125.535 122.820 -0.311 0.000 1.969 94 A HA -0.096 4.225 4.320 0.000 0.000 0.218 94 A C 0.391 177.693 177.584 -0.470 0.000 1.169 94 A CA 1.426 53.197 52.037 -0.442 0.000 0.635 94 A CB -1.095 17.550 19.000 -0.592 0.000 0.810 94 A HN 0.696 nan 8.150 nan 0.000 0.445 95 H N -3.338 115.717 119.070 -0.025 0.000 2.621 95 H HA 0.452 5.009 4.556 0.000 0.000 0.360 95 H C 0.993 176.316 175.328 -0.008 0.000 1.163 95 H CA -0.786 55.254 56.048 -0.014 0.000 1.194 95 H CB 1.962 31.718 29.762 -0.010 0.000 1.649 95 H HN -0.140 nan 8.280 nan 0.000 0.532 96 V N 0.992 120.981 119.914 0.125 0.000 2.261 96 V HA -0.184 3.937 4.120 0.000 0.000 0.246 96 V C 0.809 176.941 176.094 0.062 0.000 1.047 96 V CA 2.140 64.480 62.300 0.067 0.000 1.015 96 V CB -0.343 31.509 31.823 0.048 0.000 0.642 96 V HN 0.860 nan 8.190 nan 0.000 0.446 97 S N -2.437 113.299 115.700 0.060 0.000 2.823 97 S HA 0.666 5.136 4.470 0.000 0.000 0.316 97 S C -0.403 174.218 174.600 0.034 0.000 1.116 97 S CA -0.477 57.746 58.200 0.039 0.000 0.911 97 S CB 2.194 65.405 63.200 0.018 0.000 1.276 97 S HN 0.229 nan 8.310 nan 0.000 0.565 98 T N -0.066 114.496 114.554 0.013 0.000 2.843 98 T HA 0.661 5.011 4.350 0.000 0.000 0.302 98 T C -1.835 172.856 174.700 -0.015 0.000 1.232 98 T CA -0.644 61.459 62.100 0.005 0.000 1.009 98 T CB 0.860 69.736 68.868 0.013 0.000 1.254 98 T HN 0.580 nan 8.240 nan 0.000 0.504 99 I N 2.200 122.756 120.570 -0.023 0.000 2.468 99 I HA 0.469 4.639 4.170 0.000 0.000 0.284 99 I C 0.994 177.101 176.117 -0.016 0.000 1.038 99 I CA -0.522 60.764 61.300 -0.024 0.000 1.083 99 I CB 1.675 39.651 38.000 -0.041 0.000 1.223 99 I HN 0.962 nan 8.210 nan 0.000 0.443 100 G N 3.862 112.655 108.800 -0.012 0.000 2.225 100 G HA2 -0.212 3.749 3.960 0.000 0.000 0.267 100 G HA3 -0.212 3.749 3.960 0.000 0.000 0.267 100 G C 0.397 175.286 174.900 -0.018 0.000 1.024 100 G CA 0.641 45.736 45.100 -0.009 0.000 0.784 100 G HN 0.472 nan 8.290 nan 0.000 0.507 101 V N -1.377 118.519 119.914 -0.031 0.000 2.721 101 V HA 0.350 4.470 4.120 0.000 0.000 0.236 101 V C 1.478 177.515 176.094 -0.095 0.000 1.116 101 V CA 1.355 63.624 62.300 -0.053 0.000 1.148 101 V CB 1.059 32.861 31.823 -0.036 0.000 0.886 101 V HN 1.015 nan 8.190 nan 0.000 0.490 102 C N -0.638 118.618 119.300 -0.072 0.000 2.551 102 C HA 0.497 4.957 4.460 0.000 0.000 0.332 102 C C 1.886 176.847 174.990 -0.049 0.000 1.139 102 C CA 0.276 59.243 59.018 -0.085 0.000 1.328 102 C CB 0.883 28.575 27.740 -0.080 0.000 1.903 102 C HN 0.531 nan 8.230 nan 0.000 0.459 103 T N 3.443 117.968 114.554 -0.049 0.000 2.881 103 T HA -0.099 4.252 4.350 0.000 0.000 0.270 103 T C 1.627 176.318 174.700 -0.015 0.000 1.068 103 T CA 1.652 63.736 62.100 -0.027 0.000 1.131 103 T CB -0.252 68.602 68.868 -0.025 0.000 0.871 103 T HN 0.760 nan 8.240 nan 0.000 0.479 104 M N 1.135 120.726 119.600 -0.014 0.000 2.562 104 M HA 0.060 4.541 4.480 0.000 0.000 0.257 104 M C 1.878 178.183 176.300 0.007 0.000 1.099 104 M CA 1.246 56.547 55.300 0.001 0.000 1.099 104 M CB -0.461 32.143 32.600 0.007 0.000 1.427 104 M HN 0.513 nan 8.290 nan 0.000 0.489 105 T N -5.121 109.435 114.554 0.003 0.000 3.041 105 T HA 0.153 4.504 4.350 0.000 0.000 0.276 105 T C 0.335 175.038 174.700 0.006 0.000 0.948 105 T CA -0.503 61.604 62.100 0.011 0.000 0.885 105 T CB 0.446 69.328 68.868 0.023 0.000 1.175 105 T HN -0.026 nan 8.240 nan 0.000 0.529 106 D N 2.469 122.867 120.400 -0.003 0.000 2.531 106 D HA 0.099 4.739 4.640 0.000 0.000 0.239 106 D C 1.246 177.545 176.300 -0.002 0.000 1.144 106 D CA 0.099 54.096 54.000 -0.006 0.000 0.869 106 D CB 1.085 41.879 40.800 -0.010 0.000 1.160 106 D HN 0.520 nan 8.370 nan 0.000 0.484 107 I N 0.130 120.698 120.570 -0.004 0.000 3.883 107 I HA 0.420 4.591 4.170 0.000 0.000 0.326 107 I C 0.499 176.614 176.117 -0.003 0.000 1.283 107 I CA -0.002 61.297 61.300 -0.003 0.000 1.161 107 I CB 0.259 38.256 38.000 -0.005 0.000 1.012 107 I HN 0.253 nan 8.210 nan 0.000 0.421 108 A N 0.054 122.872 122.820 -0.004 0.000 2.544 108 A HA 0.611 4.931 4.320 0.000 0.000 0.291 108 A C -0.069 177.514 177.584 -0.001 0.000 1.055 108 A CA -0.639 51.398 52.037 -0.001 0.000 0.651 108 A CB 0.665 19.666 19.000 0.001 0.000 1.296 108 A HN -0.073 nan 8.150 nan 0.000 0.431 109 K N -0.003 120.399 120.400 0.003 0.000 2.276 109 K HA 0.250 4.570 4.320 0.000 0.000 0.198 109 K C 0.172 176.779 176.600 0.013 0.000 1.052 109 K CA 1.176 57.466 56.287 0.005 0.000 0.984 109 K CB 0.241 32.745 32.500 0.005 0.000 0.836 109 K HN 0.505 nan 8.250 nan 0.000 0.490 110 K N -0.068 120.343 120.400 0.019 0.000 2.316 110 K HA 0.251 4.571 4.320 0.000 0.000 0.251 110 K C -2.420 174.208 176.600 0.047 0.000 0.934 110 K CA -2.109 54.200 56.287 0.036 0.000 0.802 110 K CB 2.020 34.543 32.500 0.038 0.000 1.171 110 K HN -0.288 nan 8.250 nan 0.000 0.426 111 P HA -0.100 nan 4.420 nan 0.000 0.239 111 P C 0.723 178.107 177.300 0.139 0.000 1.184 111 P CA 0.894 64.057 63.100 0.105 0.000 0.760 111 P CB 0.115 31.928 31.700 0.189 0.000 0.884 112 T N -3.516 111.097 114.554 0.099 0.000 2.976 112 T HA -0.023 4.327 4.350 0.000 0.000 0.257 112 T C 0.918 175.640 174.700 0.037 0.000 1.051 112 T CA -0.069 62.071 62.100 0.066 0.000 1.141 112 T CB -0.735 68.156 68.868 0.039 0.000 0.881 112 T HN 0.265 nan 8.240 nan 0.000 0.461 113 E N 1.881 122.098 120.200 0.029 0.000 2.428 113 E HA 0.162 4.512 4.350 0.000 0.000 0.257 113 E C 0.742 177.350 176.600 0.014 0.000 1.197 113 E CA -0.024 56.386 56.400 0.016 0.000 0.974 113 E CB 0.448 30.156 29.700 0.013 0.000 0.976 113 E HN 0.113 nan 8.360 nan 0.000 0.463 114 S N 1.321 117.026 115.700 0.008 0.000 2.390 114 S HA -0.328 4.143 4.470 0.000 0.000 0.234 114 S C 1.937 176.540 174.600 0.005 0.000 1.063 114 S CA 1.941 60.144 58.200 0.005 0.000 1.108 114 S CB -0.766 62.436 63.200 0.003 0.000 0.975 114 S HN 0.696 nan 8.310 nan 0.000 0.442 115 A N 0.192 123.015 122.820 0.004 0.000 1.978 115 A HA -0.166 4.154 4.320 0.000 0.000 0.220 115 A C 2.339 179.924 177.584 0.001 0.000 1.170 115 A CA 1.727 53.765 52.037 0.002 0.000 0.636 115 A CB -1.119 17.881 19.000 0.000 0.000 0.810 115 A HN 0.691 nan 8.150 nan 0.000 0.448 116 C N -1.402 117.901 119.300 0.005 0.000 2.485 116 C HA 0.061 4.522 4.460 0.000 0.000 0.277 116 C C 3.051 178.049 174.990 0.014 0.000 1.376 116 C CA 0.486 59.506 59.018 0.004 0.000 1.759 116 C CB -1.076 26.673 27.740 0.015 0.000 1.970 116 C HN 0.714 nan 8.230 nan 0.000 0.509 117 S N 2.442 118.152 115.700 0.016 0.000 2.408 117 S HA -0.263 4.207 4.470 0.000 0.000 0.241 117 S C 1.873 176.480 174.600 0.011 0.000 1.080 117 S CA 2.737 60.945 58.200 0.014 0.000 1.109 117 S CB -0.409 62.794 63.200 0.006 0.000 0.966 117 S HN 0.791 nan 8.310 nan 0.000 0.449 118 S N -0.091 115.613 115.700 0.007 0.000 2.605 118 S HA 0.410 4.881 4.470 0.000 0.000 0.217 118 S C 0.186 174.789 174.600 0.005 0.000 0.958 118 S CA -0.573 57.630 58.200 0.006 0.000 0.919 118 S CB -0.344 62.858 63.200 0.004 0.000 0.780 118 S HN 0.445 nan 8.310 nan 0.000 0.507 119 L N 1.989 123.213 121.223 0.002 0.000 2.322 119 L HA 0.428 4.769 4.340 0.000 0.000 0.281 119 L C -0.316 176.550 176.870 -0.006 0.000 1.014 119 L CA -0.714 54.119 54.840 -0.012 0.000 0.815 119 L CB 1.684 43.723 42.059 -0.033 0.000 1.247 119 L HN -0.034 nan 8.230 nan 0.000 0.421 120 T N 2.568 117.118 114.554 -0.007 0.000 2.771 120 T HA 0.176 4.526 4.350 0.000 0.000 0.277 120 T C 0.226 174.893 174.700 -0.055 0.000 0.919 120 T CA -0.294 61.814 62.100 0.013 0.000 1.163 120 T CB -0.080 68.804 68.868 0.028 0.000 0.876 120 T HN 0.184 nan 8.240 nan 0.000 0.545 121 V N 5.231 125.109 119.914 -0.060 0.000 2.509 121 V HA 0.252 4.372 4.120 0.000 0.000 0.284 121 V C 0.519 176.392 176.094 -0.369 0.000 1.047 121 V CA -1.023 61.100 62.300 -0.294 0.000 0.952 121 V CB 1.534 33.079 31.823 -0.463 0.000 0.988 121 V HN 0.678 nan 8.190 nan 0.000 0.469 122 L N 5.812 126.788 121.223 -0.412 0.000 2.313 122 L HA 0.481 4.821 4.340 0.000 0.000 0.282 122 L C -1.060 175.539 176.870 -0.452 0.000 1.092 122 L CA 0.414 55.083 54.840 -0.285 0.000 0.831 122 L CB 0.299 42.260 42.059 -0.163 0.000 1.159 122 L HN 0.508 nan 8.230 nan 0.000 0.442 123 F N 3.400 123.334 119.950 -0.025 0.000 2.480 123 F HA 0.341 4.869 4.527 0.000 0.000 0.329 123 F C 0.252 175.973 175.800 -0.131 0.000 1.091 123 F CA -0.704 57.271 58.000 -0.042 0.000 0.972 123 F CB 1.669 40.686 39.000 0.028 0.000 1.150 123 F HN 0.404 nan 8.300 nan 0.000 0.467 124 D N 1.415 121.858 120.400 0.070 0.000 2.425 124 D HA 0.252 4.892 4.640 0.000 0.000 0.240 124 D C 0.903 177.190 176.300 -0.023 0.000 1.080 124 D CA -0.352 53.615 54.000 -0.056 0.000 0.836 124 D CB 1.864 42.616 40.800 -0.080 0.000 1.125 124 D HN 0.697 nan 8.370 nan 0.000 0.525 125 G N 3.042 111.806 108.800 -0.059 0.000 2.625 125 G HA2 -0.180 3.780 3.960 0.000 0.000 0.214 125 G HA3 -0.180 3.780 3.960 0.000 0.000 0.214 125 G C 1.280 176.172 174.900 -0.012 0.000 1.132 125 G CA 0.190 45.268 45.100 -0.037 0.000 0.782 125 G HN 0.452 nan 8.290 nan 0.000 0.538 126 R N -0.861 119.632 120.500 -0.012 0.000 2.276 126 R HA 0.206 4.546 4.340 0.000 0.000 0.196 126 R C 0.394 176.701 176.300 0.012 0.000 0.961 126 R CA -0.061 56.045 56.100 0.009 0.000 1.024 126 R CB 0.420 30.732 30.300 0.019 0.000 0.940 126 R HN 0.265 nan 8.270 nan 0.000 0.480 127 V N 1.299 121.220 119.914 0.011 0.000 2.513 127 V HA 0.163 4.283 4.120 0.000 0.000 0.299 127 V C -0.597 175.510 176.094 0.022 0.000 1.035 127 V CA -1.011 61.301 62.300 0.020 0.000 0.889 127 V CB 1.671 33.510 31.823 0.026 0.000 0.988 127 V HN 0.168 nan 8.190 nan 0.000 0.440 128 E N 5.214 125.425 120.200 0.019 0.000 3.306 128 E HA 0.123 4.474 4.350 0.000 0.000 0.230 128 E C 1.117 177.726 176.600 0.015 0.000 0.992 128 E CA 1.484 57.892 56.400 0.014 0.000 0.938 128 E CB -0.713 28.995 29.700 0.013 0.000 0.904 128 E HN 1.690 nan 8.360 nan 0.000 0.568 129 G N 4.014 112.817 108.800 0.004 0.000 2.258 129 G HA2 -0.381 3.579 3.960 0.000 0.000 0.274 129 G HA3 -0.381 3.579 3.960 0.000 0.000 0.274 129 G C 0.728 175.628 174.900 0.000 0.000 1.021 129 G CA 0.626 45.723 45.100 -0.005 0.000 0.798 129 G HN 0.646 nan 8.290 nan 0.000 0.507 130 Q N -1.050 118.763 119.800 0.023 0.000 2.311 130 Q HA 0.067 4.407 4.340 0.000 0.000 0.203 130 Q C 2.753 178.738 176.000 -0.025 0.000 0.954 130 Q CA 1.147 56.988 55.803 0.063 0.000 0.885 130 Q CB 0.041 28.868 28.738 0.149 0.000 0.963 130 Q HN 0.577 nan 8.270 nan 0.000 0.471 131 V N 1.329 121.213 119.914 -0.048 0.000 2.332 131 V HA -0.254 3.866 4.120 0.000 0.000 0.248 131 V C 1.500 177.539 176.094 -0.092 0.000 1.055 131 V CA 1.987 64.232 62.300 -0.091 0.000 1.038 131 V CB -0.384 31.379 31.823 -0.100 0.000 0.651 131 V HN 0.267 nan 8.190 nan 0.000 0.450 132 D N -0.245 120.102 120.400 -0.088 0.000 2.183 132 D HA -0.037 4.603 4.640 0.000 0.000 0.203 132 D C 2.078 178.286 176.300 -0.152 0.000 0.969 132 D CA 0.825 54.766 54.000 -0.098 0.000 0.842 132 D CB -0.122 40.638 40.800 -0.067 0.000 0.957 132 D HN 0.340 nan 8.370 nan 0.000 0.484 133 L N -0.399 120.713 121.223 -0.184 0.000 2.141 133 L HA -0.113 4.227 4.340 0.000 0.000 0.209 133 L C 2.165 178.639 176.870 -0.660 0.000 1.094 133 L CA 0.517 55.192 54.840 -0.275 0.000 0.763 133 L CB -0.309 41.694 42.059 -0.094 0.000 0.908 133 L HN 0.020 nan 8.230 nan 0.000 0.437 134 F N 0.952 120.302 119.950 -1.000 0.000 2.146 134 F HA -0.148 4.380 4.527 0.000 0.000 0.298 134 F C 2.636 178.160 175.800 -0.460 0.000 1.096 134 F CA 1.324 58.708 58.000 -1.027 0.000 1.275 134 F CB -0.159 38.422 39.000 -0.700 0.000 1.008 134 F HN -0.152 nan 8.300 nan 0.000 0.480 135 R N 0.031 120.321 120.500 -0.350 0.000 2.152 135 R HA -0.124 4.216 4.340 0.000 0.000 0.232 135 R C 0.655 176.771 176.300 -0.307 0.000 1.117 135 R CA 1.287 57.199 56.100 -0.313 0.000 0.981 135 R CB -0.460 29.747 30.300 -0.154 0.000 0.870 135 R HN 0.299 nan 8.270 nan 0.000 0.451 136 N N -0.255 118.275 118.700 -0.282 0.000 2.251 136 N HA 0.143 4.883 4.740 0.000 0.000 0.217 136 N C -0.775 174.627 175.510 -0.179 0.000 1.124 136 N CA 0.082 53.017 53.050 -0.192 0.000 0.843 136 N CB 1.275 39.684 38.487 -0.130 0.000 1.024 136 N HN 0.110 nan 8.380 nan 0.000 0.501 137 A N 0.118 122.781 122.820 -0.261 0.000 2.355 137 A HA 0.557 4.877 4.320 0.000 0.000 0.324 137 A C 1.062 178.551 177.584 -0.158 0.000 1.117 137 A CA -0.607 51.340 52.037 -0.149 0.000 0.785 137 A CB 1.870 20.841 19.000 -0.047 0.000 1.254 137 A HN -0.091 nan 8.150 nan 0.000 0.453 138 R N 1.045 121.504 120.500 -0.069 0.000 2.064 138 R HA 0.006 4.346 4.340 0.000 0.000 0.228 138 R C -0.187 176.087 176.300 -0.044 0.000 1.144 138 R CA 1.114 57.180 56.100 -0.058 0.000 0.932 138 R CB -0.455 29.831 30.300 -0.024 0.000 0.833 138 R HN 0.789 nan 8.270 nan 0.000 0.429 139 N N 0.307 119.014 118.700 0.011 0.000 2.372 139 N HA 0.475 5.215 4.740 0.000 0.000 0.291 139 N C -0.273 175.323 175.510 0.143 0.000 1.024 139 N CA -0.048 53.034 53.050 0.053 0.000 0.873 139 N CB 2.426 40.939 38.487 0.044 0.000 1.206 139 N HN 0.248 nan 8.380 nan 0.000 0.486 140 G N -0.099 108.835 108.800 0.223 0.000 2.411 140 G HA2 0.366 4.326 3.960 0.000 0.000 0.295 140 G HA3 0.366 4.326 3.960 0.000 0.000 0.295 140 G C -1.832 173.414 174.900 0.577 0.000 1.542 140 G CA -0.438 44.930 45.100 0.446 0.000 0.814 140 G HN 0.297 nan 8.290 nan 0.000 0.557 141 V N 0.753 120.945 119.914 0.464 0.000 2.540 141 V HA 0.735 4.855 4.120 0.000 0.000 0.302 141 V C -0.708 175.461 176.094 0.124 0.000 1.035 141 V CA -0.813 61.660 62.300 0.289 0.000 0.873 141 V CB 1.598 33.516 31.823 0.158 0.000 0.992 141 V HN 0.865 nan 8.190 nan 0.000 0.428 142 L N 6.948 128.032 121.223 -0.231 0.000 2.341 142 L HA 0.756 5.097 4.340 0.000 0.000 0.278 142 L C -0.562 176.177 176.870 -0.218 0.000 1.005 142 L CA -0.168 54.452 54.840 -0.367 0.000 0.818 142 L CB 1.562 42.970 42.059 -1.085 0.000 1.259 142 L HN 0.669 nan 8.230 nan 0.000 0.418 143 I N 2.041 122.441 120.570 -0.283 0.000 2.404 143 I HA 0.865 5.036 4.170 0.000 0.000 0.293 143 I C -0.131 175.867 176.117 -0.198 0.000 0.992 143 I CA -0.255 60.798 61.300 -0.412 0.000 1.149 143 I CB 1.845 39.373 38.000 -0.786 0.000 1.315 143 I HN 0.726 nan 8.210 nan 0.000 0.446 144 T N 0.169 114.713 114.554 -0.016 0.000 2.838 144 T HA 0.484 4.834 4.350 0.000 0.000 0.292 144 T C 0.277 175.086 174.700 0.183 0.000 1.113 144 T CA -0.610 61.538 62.100 0.080 0.000 1.008 144 T CB 2.346 71.290 68.868 0.128 0.000 1.259 144 T HN 0.713 nan 8.240 nan 0.000 0.520 145 E N 0.018 120.313 120.200 0.158 0.000 2.162 145 E HA 0.268 4.618 4.350 0.000 0.000 0.193 145 E C 1.209 177.870 176.600 0.101 0.000 0.953 145 E CA 0.250 56.739 56.400 0.147 0.000 0.849 145 E CB 0.104 29.874 29.700 0.117 0.000 0.810 145 E HN 0.773 nan 8.360 nan 0.000 0.470 146 G N 0.378 109.234 108.800 0.094 0.000 2.857 146 G HA2 0.333 4.293 3.960 0.000 0.000 0.217 146 G HA3 0.333 4.293 3.960 0.000 0.000 0.217 146 G C -0.378 174.591 174.900 0.116 0.000 1.357 146 G CA -0.491 44.658 45.100 0.083 0.000 1.033 146 G HN 0.002 nan 8.290 nan 0.000 0.571 147 S N -1.416 114.341 115.700 0.095 0.000 2.601 147 S HA 0.497 4.967 4.470 0.000 0.000 0.271 147 S C -0.259 174.382 174.600 0.068 0.000 1.305 147 S CA -0.345 57.925 58.200 0.116 0.000 1.022 147 S CB 1.586 64.836 63.200 0.083 0.000 0.940 147 S HN 0.413 nan 8.310 nan 0.000 0.525 148 V N 3.327 123.270 119.914 0.049 0.000 2.448 148 V HA 0.309 4.429 4.120 0.000 0.000 0.295 148 V C 0.155 176.206 176.094 -0.071 0.000 1.025 148 V CA -1.061 61.176 62.300 -0.105 0.000 0.859 148 V CB 1.700 33.264 31.823 -0.431 0.000 0.988 148 V HN 0.674 nan 8.190 nan 0.000 0.431 149 K N 3.028 123.391 120.400 -0.062 0.000 2.440 149 K HA 0.071 4.391 4.320 0.000 0.000 0.275 149 K C 1.275 177.852 176.600 -0.038 0.000 1.082 149 K CA 1.236 57.501 56.287 -0.036 0.000 1.135 149 K CB -0.029 32.450 32.500 -0.035 0.000 0.864 149 K HN 1.277 nan 8.250 nan 0.000 0.479 150 G N 2.943 111.739 108.800 -0.006 0.000 2.179 150 G HA2 -0.268 3.693 3.960 0.000 0.000 0.257 150 G HA3 -0.268 3.693 3.960 0.000 0.000 0.257 150 G C -0.072 174.841 174.900 0.022 0.000 1.010 150 G CA 0.179 45.284 45.100 0.007 0.000 0.736 150 G HN 0.493 nan 8.290 nan 0.000 0.513 151 L N 0.333 121.576 121.223 0.034 0.000 2.410 151 L HA 0.461 4.801 4.340 0.000 0.000 0.270 151 L C 0.190 177.228 176.870 0.280 0.000 0.983 151 L CA -0.895 54.008 54.840 0.106 0.000 0.822 151 L CB 2.286 44.290 42.059 -0.091 0.000 1.285 151 L HN 0.065 nan 8.230 nan 0.000 0.409 152 T N 4.116 118.846 114.554 0.294 0.000 2.779 152 T HA 0.258 4.608 4.350 0.000 0.000 0.296 152 T C -2.279 172.599 174.700 0.295 0.000 0.938 152 T CA -0.821 61.431 62.100 0.254 0.000 1.119 152 T CB 0.515 69.475 68.868 0.153 0.000 0.891 152 T HN 0.307 nan 8.240 nan 0.000 0.526 153 P HA 0.294 nan 4.420 nan 0.000 0.277 153 P C -0.734 176.465 177.300 -0.169 0.000 1.240 153 P CA -0.596 62.365 63.100 -0.231 0.000 0.798 153 P CB 0.983 32.655 31.700 -0.047 0.000 0.979 154 S N 1.104 116.652 115.700 -0.254 0.000 2.474 154 S HA 0.261 4.731 4.470 0.000 0.000 0.321 154 S C -0.145 174.537 174.600 0.136 0.000 1.080 154 S CA -0.798 57.419 58.200 0.028 0.000 1.106 154 S CB 0.042 63.329 63.200 0.146 0.000 0.984 154 S HN 0.337 nan 8.310 nan 0.000 0.464 155 K N 4.067 124.556 120.400 0.149 0.000 2.363 155 K HA 0.370 4.690 4.320 0.000 0.000 0.289 155 K C 0.865 177.632 176.600 0.279 0.000 1.063 155 K CA -0.040 56.346 56.287 0.166 0.000 0.967 155 K CB -0.015 32.548 32.500 0.105 0.000 0.987 155 K HN 0.731 nan 8.250 nan 0.000 0.473 156 G N 4.555 113.523 108.800 0.280 0.000 2.516 156 G HA2 0.269 4.229 3.960 0.000 0.000 0.276 156 G HA3 0.269 4.229 3.960 0.000 0.000 0.276 156 G C -2.431 172.183 174.900 -0.478 0.000 1.390 156 G CA -1.188 43.982 45.100 0.117 0.000 1.050 156 G HN 0.485 nan 8.290 nan 0.000 0.519 157 P HA 0.279 nan 4.420 nan 0.000 0.274 157 P C 0.497 177.590 177.300 -0.345 0.000 1.237 157 P CA 0.239 62.793 63.100 -0.910 0.000 0.793 157 P CB 1.190 32.406 31.700 -0.807 0.000 0.977 158 A N 1.703 124.392 122.820 -0.219 0.000 1.969 158 A HA -0.143 4.177 4.320 0.000 0.000 0.218 158 A C 0.699 178.188 177.584 -0.158 0.000 1.169 158 A CA 1.424 53.372 52.037 -0.150 0.000 0.635 158 A CB -0.926 18.021 19.000 -0.088 0.000 0.810 158 A HN 0.670 nan 8.150 nan 0.000 0.445 159 Q N -0.795 118.924 119.800 -0.134 0.000 2.259 159 Q HA 0.704 5.045 4.340 0.000 0.000 0.246 159 Q C -0.245 175.709 176.000 -0.077 0.000 0.920 159 Q CA 0.378 56.123 55.803 -0.096 0.000 0.895 159 Q CB 1.325 30.030 28.738 -0.055 0.000 1.220 159 Q HN 0.428 nan 8.270 nan 0.000 0.439 160 A N 0.881 123.672 122.820 -0.049 0.000 2.483 160 A HA 0.810 5.130 4.320 0.000 0.000 0.286 160 A C -0.968 176.650 177.584 0.056 0.000 1.207 160 A CA -0.784 51.286 52.037 0.055 0.000 0.764 160 A CB 1.886 20.942 19.000 0.095 0.000 1.341 160 A HN 0.520 nan 8.150 nan 0.000 0.428 161 S N -0.419 115.343 115.700 0.104 0.000 2.437 161 S HA 0.577 5.048 4.470 0.000 0.000 0.305 161 S C -1.097 173.538 174.600 0.058 0.000 1.109 161 S CA -0.381 57.857 58.200 0.064 0.000 1.099 161 S CB 0.468 63.722 63.200 0.089 0.000 1.004 161 S HN 0.836 nan 8.310 nan 0.000 0.475 162 V N 6.542 126.454 119.914 -0.003 0.000 2.350 162 V HA 0.420 4.540 4.120 0.000 0.000 0.285 162 V C -0.080 175.959 176.094 -0.092 0.000 1.014 162 V CA -0.985 61.306 62.300 -0.016 0.000 0.831 162 V CB 1.063 32.874 31.823 -0.019 0.000 1.000 162 V HN 1.025 nan 8.190 nan 0.000 0.433 163 N N 4.092 122.742 118.700 -0.083 0.000 2.716 163 N HA -0.231 4.509 4.740 0.000 0.000 0.250 163 N C 1.208 176.278 175.510 -0.734 0.000 1.033 163 N CA 1.491 54.426 53.050 -0.191 0.000 0.727 163 N CB -1.004 37.427 38.487 -0.093 0.000 0.950 163 N HN 1.551 nan 8.380 nan 0.000 0.541 164 G N -2.904 105.317 108.800 -0.965 0.000 2.159 164 G HA2 -0.295 3.665 3.960 0.000 0.000 0.256 164 G HA3 -0.295 3.665 3.960 0.000 0.000 0.256 164 G C -0.092 174.588 174.900 -0.366 0.000 0.977 164 G CA 0.285 44.746 45.100 -1.064 0.000 0.652 164 G HN 0.517 nan 8.290 nan 0.000 0.531 165 V N 2.088 121.862 119.914 -0.233 0.000 2.357 165 V HA 0.647 4.767 4.120 0.000 0.000 0.284 165 V C 0.778 176.832 176.094 -0.066 0.000 1.018 165 V CA -0.111 62.121 62.300 -0.113 0.000 0.841 165 V CB 1.362 33.130 31.823 -0.091 0.000 0.991 165 V HN 0.706 nan 8.190 nan 0.000 0.437 166 T N 3.838 118.369 114.554 -0.038 0.000 2.869 166 T HA 0.772 5.122 4.350 0.000 0.000 0.295 166 T C -0.731 173.951 174.700 -0.030 0.000 0.987 166 T CA -0.359 61.729 62.100 -0.019 0.000 1.109 166 T CB 1.209 70.077 68.868 0.000 0.000 0.932 166 T HN 0.348 nan 8.240 nan 0.000 0.518 167 L N 2.168 123.371 121.223 -0.034 0.000 2.465 167 L HA 0.576 4.916 4.340 0.000 0.000 0.257 167 L C -0.960 175.874 176.870 -0.061 0.000 0.988 167 L CA -0.857 53.956 54.840 -0.046 0.000 0.827 167 L CB 2.378 44.410 42.059 -0.044 0.000 1.397 167 L HN 0.731 nan 8.230 nan 0.000 0.410 168 I N 1.968 122.500 120.570 -0.064 0.000 2.337 168 I HA 0.375 4.545 4.170 0.000 0.000 0.285 168 I C 0.720 176.794 176.117 -0.072 0.000 1.041 168 I CA -0.444 60.810 61.300 -0.077 0.000 1.199 168 I CB 1.226 39.185 38.000 -0.068 0.000 1.370 168 I HN 0.637 nan 8.210 nan 0.000 0.470 169 G N 4.211 112.960 108.800 -0.086 0.000 2.398 169 G HA2 0.159 4.119 3.960 0.000 0.000 0.246 169 G HA3 0.159 4.119 3.960 0.000 0.000 0.246 169 G C 0.338 175.202 174.900 -0.060 0.000 1.289 169 G CA -0.160 44.897 45.100 -0.071 0.000 0.869 169 G HN 0.778 nan 8.290 nan 0.000 0.543 170 E N 0.932 121.106 120.200 -0.044 0.000 2.290 170 E HA -0.002 4.349 4.350 0.000 0.000 0.199 170 E C 2.028 178.611 176.600 -0.029 0.000 0.912 170 E CA 0.352 56.730 56.400 -0.035 0.000 0.924 170 E CB 0.516 30.198 29.700 -0.029 0.000 0.901 170 E HN 0.439 nan 8.360 nan 0.000 0.487 171 S N 0.286 115.970 115.700 -0.026 0.000 2.556 171 S HA 0.186 4.656 4.470 0.000 0.000 0.216 171 S C -0.020 174.569 174.600 -0.019 0.000 0.970 171 S CA -0.082 58.106 58.200 -0.019 0.000 0.912 171 S CB 0.965 64.156 63.200 -0.016 0.000 0.790 171 S HN -0.090 nan 8.310 nan 0.000 0.504 172 V N 1.383 121.281 119.914 -0.028 0.000 2.969 172 V HA 0.281 4.402 4.120 0.000 0.000 0.304 172 V C -1.388 174.673 176.094 -0.055 0.000 1.192 172 V CA -1.101 61.184 62.300 -0.026 0.000 0.962 172 V CB 2.499 34.313 31.823 -0.015 0.000 1.045 172 V HN 0.043 nan 8.190 nan 0.000 0.428 173 K N 1.870 122.236 120.400 -0.057 0.000 2.349 173 K HA 0.382 4.702 4.320 0.000 0.000 0.288 173 K C 0.805 177.236 176.600 -0.282 0.000 1.058 173 K CA 0.428 56.636 56.287 -0.131 0.000 0.953 173 K CB 1.064 33.515 32.500 -0.081 0.000 0.997 173 K HN 0.910 nan 8.250 nan 0.000 0.477 174 T N -0.805 113.513 114.554 -0.392 0.000 2.978 174 T HA -0.025 4.325 4.350 0.000 0.000 0.248 174 T C 0.660 174.812 174.700 -0.912 0.000 1.018 174 T CA -0.217 61.534 62.100 -0.582 0.000 1.026 174 T CB 0.168 68.871 68.868 -0.274 0.000 1.032 174 T HN 0.478 nan 8.240 nan 0.000 0.485 175 Q N 0.752 120.193 119.800 -0.598 0.000 2.307 175 Q HA 0.462 4.802 4.340 0.000 0.000 0.259 175 Q C -1.408 174.315 176.000 -0.462 0.000 0.998 175 Q CA -0.479 55.062 55.803 -0.436 0.000 0.923 175 Q CB 0.185 28.797 28.738 -0.209 0.000 1.196 175 Q HN 0.457 nan 8.270 nan 0.000 0.416 176 F N 1.981 121.930 119.950 -0.001 0.000 2.483 176 F HA 0.406 4.934 4.527 0.000 0.000 0.329 176 F C 0.432 176.198 175.800 -0.056 0.000 1.064 176 F CA -1.255 56.698 58.000 -0.079 0.000 0.986 176 F CB 1.210 40.064 39.000 -0.245 0.000 1.218 176 F HN 0.464 nan 8.300 nan 0.000 0.484 177 N N 1.103 119.856 118.700 0.088 0.000 2.434 177 N HA 0.207 4.947 4.740 0.000 0.000 0.272 177 N C -1.456 173.835 175.510 -0.366 0.000 1.040 177 N CA -0.351 52.645 53.050 -0.089 0.000 0.956 177 N CB 0.605 39.056 38.487 -0.060 0.000 1.108 177 N HN 0.403 nan 8.380 nan 0.000 0.481 178 Y N 1.910 121.963 120.300 -0.412 0.000 2.330 178 Y HA 0.465 5.015 4.550 0.001 0.000 0.336 178 Y C -0.372 175.093 175.900 -0.725 0.000 1.036 178 Y CA -0.433 57.426 58.100 -0.400 0.000 1.125 178 Y CB 0.829 39.148 38.460 -0.235 0.000 1.194 178 Y HN 0.335 nan 8.280 nan 0.000 0.469 179 F N 2.126 122.059 119.950 -0.029 0.000 2.565 179 F HA 0.597 5.125 4.527 0.001 0.000 0.313 179 F C -0.252 175.578 175.800 0.049 0.000 1.091 179 F CA -1.150 56.831 58.000 -0.031 0.000 0.915 179 F CB 2.116 40.994 39.000 -0.204 0.000 1.208 179 F HN 0.209 nan 8.300 nan 0.000 0.453 180 K N 1.619 122.251 120.400 0.386 0.000 2.444 180 K HA 0.673 4.994 4.320 0.000 0.000 0.252 180 K C -1.694 175.144 176.600 0.396 0.000 0.993 180 K CA -1.008 55.504 56.287 0.376 0.000 0.847 180 K CB 2.548 35.156 32.500 0.180 0.000 1.340 180 K HN 0.710 nan 8.250 nan 0.000 0.446 181 K N 2.021 122.591 120.400 0.282 0.000 2.615 181 K HA 0.309 4.630 4.320 0.000 0.000 0.249 181 K C -1.854 174.786 176.600 0.066 0.000 0.977 181 K CA -0.645 55.703 56.287 0.102 0.000 0.833 181 K CB 2.008 34.435 32.500 -0.122 0.000 1.208 181 K HN 0.270 nan 8.250 nan 0.000 0.443 182 V N 3.577 123.518 119.914 0.045 0.000 2.417 182 V HA 0.187 4.308 4.120 0.000 0.000 0.291 182 V C -0.283 175.817 176.094 0.010 0.000 1.024 182 V CA -0.686 61.634 62.300 0.033 0.000 0.861 182 V CB 1.575 33.422 31.823 0.039 0.000 0.985 182 V HN 0.919 nan 8.190 nan 0.000 0.436 183 D N 4.556 124.959 120.400 0.004 0.000 2.720 183 D HA -0.216 4.424 4.640 0.000 0.000 0.229 183 D C 1.338 177.625 176.300 -0.020 0.000 1.198 183 D CA 1.720 55.716 54.000 -0.006 0.000 0.639 183 D CB -0.893 39.907 40.800 -0.000 0.000 1.003 183 D HN 1.364 nan 8.370 nan 0.000 0.411 184 G N -1.079 107.697 108.800 -0.041 0.000 2.299 184 G HA2 -0.337 3.623 3.960 0.000 0.000 0.237 184 G HA3 -0.337 3.623 3.960 0.000 0.000 0.237 184 G C 0.437 175.299 174.900 -0.063 0.000 1.027 184 G CA 0.167 45.229 45.100 -0.064 0.000 0.619 184 G HN 0.514 nan 8.290 nan 0.000 0.513 185 I N 2.967 123.518 120.570 -0.031 0.000 2.331 185 I HA 0.365 4.535 4.170 0.000 0.000 0.292 185 I C 0.776 176.899 176.117 0.010 0.000 0.998 185 I CA -1.164 60.129 61.300 -0.011 0.000 1.267 185 I CB 1.153 39.156 38.000 0.006 0.000 1.386 185 I HN -0.073 nan 8.210 nan 0.000 0.476 186 I N 6.089 126.673 120.570 0.023 0.000 2.683 186 I HA -0.013 4.157 4.170 0.000 0.000 0.286 186 I C 0.478 176.655 176.117 0.099 0.000 1.175 186 I CA 0.278 61.629 61.300 0.086 0.000 1.429 186 I CB 0.114 38.176 38.000 0.103 0.000 1.371 186 I HN 0.563 nan 8.210 nan 0.000 0.569 187 Q N 5.568 125.448 119.800 0.133 0.000 2.235 187 Q HA 0.291 4.631 4.340 0.000 0.000 0.256 187 Q C -0.312 175.757 176.000 0.115 0.000 0.951 187 Q CA -0.564 55.304 55.803 0.108 0.000 0.890 187 Q CB 1.859 30.659 28.738 0.103 0.000 1.279 187 Q HN 0.474 nan 8.270 nan 0.000 0.444 188 Q N 2.601 122.454 119.800 0.089 0.000 2.456 188 Q HA 0.271 4.611 4.340 0.000 0.000 0.234 188 Q C -0.686 175.362 176.000 0.081 0.000 1.061 188 Q CA -0.332 55.522 55.803 0.085 0.000 0.896 188 Q CB 0.211 28.989 28.738 0.067 0.000 1.233 188 Q HN 0.525 nan 8.270 nan 0.000 0.506 189 L N 6.267 127.545 121.223 0.092 0.000 2.490 189 L HA 0.141 4.482 4.340 0.000 0.000 0.274 189 L C -1.612 175.333 176.870 0.124 0.000 1.201 189 L CA -1.130 53.777 54.840 0.111 0.000 0.869 189 L CB -0.077 42.047 42.059 0.108 0.000 1.123 189 L HN 0.503 nan 8.230 nan 0.000 0.484 190 P HA 0.103 nan 4.420 nan 0.000 0.274 190 P C -0.872 176.431 177.300 0.005 0.000 1.237 190 P CA -0.588 62.547 63.100 0.058 0.000 0.793 190 P CB 0.524 32.253 31.700 0.049 0.000 0.977 191 E N 0.594 120.757 120.200 -0.061 0.000 2.415 191 E HA 0.194 4.544 4.350 0.000 0.000 0.263 191 E C -0.051 176.379 176.600 -0.283 0.000 0.995 191 E CA 0.421 56.724 56.400 -0.161 0.000 0.915 191 E CB 0.151 29.756 29.700 -0.158 0.000 0.951 191 E HN 0.475 nan 8.360 nan 0.000 0.449 192 T N 0.305 114.564 114.554 -0.492 0.000 2.900 192 T HA 0.371 4.721 4.350 0.000 0.000 0.295 192 T C -0.601 173.593 174.700 -0.844 0.000 1.044 192 T CA -0.840 60.840 62.100 -0.700 0.000 0.995 192 T CB 0.470 68.665 68.868 -1.123 0.000 1.072 192 T HN 0.227 nan 8.240 nan 0.000 0.473 193 Y N 0.716 120.716 120.300 -0.499 0.000 2.326 193 Y HA 0.539 5.090 4.550 0.001 0.000 0.333 193 Y C 0.008 175.555 175.900 -0.587 0.000 1.240 193 Y CA -0.597 57.270 58.100 -0.389 0.000 1.365 193 Y CB 0.700 39.064 38.460 -0.161 0.000 1.289 193 Y HN 0.570 nan 8.280 nan 0.000 0.548 194 F N 0.151 120.142 119.950 0.069 0.000 2.508 194 F HA 0.304 4.832 4.527 0.000 0.000 0.325 194 F C 0.468 176.298 175.800 0.050 0.000 1.090 194 F CA -1.002 57.001 58.000 0.004 0.000 0.945 194 F CB 1.726 40.696 39.000 -0.049 0.000 1.156 194 F HN 0.295 nan 8.300 nan 0.000 0.463 195 T N 1.800 116.510 114.554 0.260 0.000 2.918 195 T HA 0.029 4.379 4.350 0.000 0.000 0.302 195 T C 0.878 175.659 174.700 0.136 0.000 1.045 195 T CA -0.263 61.937 62.100 0.166 0.000 1.114 195 T CB 0.836 69.788 68.868 0.139 0.000 0.965 195 T HN 0.531 nan 8.240 nan 0.000 0.540 196 Q N 1.396 121.256 119.800 0.099 0.000 2.424 196 Q HA 0.092 4.432 4.340 0.000 0.000 0.204 196 Q C 1.059 177.074 176.000 0.026 0.000 0.933 196 Q CA 0.274 56.110 55.803 0.054 0.000 0.929 196 Q CB 0.179 28.935 28.738 0.031 0.000 1.037 196 Q HN 0.917 nan 8.270 nan 0.000 0.511 197 S N 0.313 116.045 115.700 0.053 0.000 3.490 197 S HA -0.179 4.291 4.470 0.000 0.000 0.301 197 S C 0.092 174.709 174.600 0.029 0.000 1.233 197 S CA 0.650 58.877 58.200 0.045 0.000 0.914 197 S CB -1.032 62.186 63.200 0.030 0.000 1.047 197 S HN 0.401 nan 8.310 nan 0.000 0.602 198 R N 1.515 122.033 120.500 0.030 0.000 2.459 198 R HA 0.393 4.733 4.340 0.000 0.000 0.281 198 R C -0.177 176.191 176.300 0.113 0.000 1.050 198 R CA -0.586 55.522 56.100 0.013 0.000 1.055 198 R CB 0.496 30.706 30.300 -0.150 0.000 1.045 198 R HN 0.220 nan 8.270 nan 0.000 0.495 199 D N 1.813 122.269 120.400 0.093 0.000 2.253 199 D HA -0.000 4.640 4.640 0.000 0.000 0.249 199 D C 1.004 177.397 176.300 0.155 0.000 1.049 199 D CA -0.379 53.680 54.000 0.098 0.000 0.929 199 D CB 1.539 42.372 40.800 0.055 0.000 1.176 199 D HN 0.184 nan 8.370 nan 0.000 0.437 200 L N 1.950 123.222 121.223 0.082 0.000 2.131 200 L HA -0.149 4.192 4.340 0.000 0.000 0.210 200 L C 1.856 178.764 176.870 0.063 0.000 1.092 200 L CA 1.910 56.781 54.840 0.053 0.000 0.759 200 L CB -0.448 41.578 42.059 -0.057 0.000 0.903 200 L HN 0.358 nan 8.230 nan 0.000 0.435 201 E N -0.000 120.225 120.200 0.042 0.000 2.058 201 E HA -0.191 4.159 4.350 0.000 0.000 0.194 201 E C 0.946 177.580 176.600 0.057 0.000 0.997 201 E CA 1.592 58.011 56.400 0.033 0.000 0.801 201 E CB -0.143 29.567 29.700 0.018 0.000 0.746 201 E HN 0.727 nan 8.360 nan 0.000 0.450 202 D N -0.880 119.563 120.400 0.071 0.000 2.643 202 D HA -0.022 4.618 4.640 0.000 0.000 0.244 202 D C -0.510 175.837 176.300 0.079 0.000 1.257 202 D CA -0.589 53.446 54.000 0.058 0.000 0.831 202 D CB -0.930 39.883 40.800 0.021 0.000 1.043 202 D HN 0.029 nan 8.370 nan 0.000 0.488 203 F N 1.999 121.945 119.950 -0.007 0.000 2.578 203 F HA 0.193 4.720 4.527 0.001 0.000 0.381 203 F C 0.362 176.164 175.800 0.004 0.000 1.069 203 F CA 0.341 58.340 58.000 -0.002 0.000 1.231 203 F CB 0.447 39.445 39.000 -0.004 0.000 1.086 203 F HN -0.261 nan 8.300 nan 0.000 0.564 204 K N 7.813 127.980 120.400 -0.388 0.000 2.371 204 K HA 0.393 4.713 4.320 0.000 0.000 0.251 204 K C -2.612 173.796 176.600 -0.320 0.000 0.934 204 K CA -1.918 54.258 56.287 -0.184 0.000 0.798 204 K CB 2.045 34.470 32.500 -0.126 0.000 1.204 204 K HN 0.333 nan 8.250 nan 0.000 0.427 205 P HA 0.202 nan 4.420 nan 0.000 0.272 205 P C -0.502 176.780 177.300 -0.029 0.000 1.223 205 P CA -0.258 62.864 63.100 0.037 0.000 0.784 205 P CB 0.882 32.662 31.700 0.134 0.000 0.923 206 R N -0.182 120.311 120.500 -0.013 0.000 2.549 206 R HA 0.223 4.563 4.340 0.000 0.000 0.344 206 R C 0.313 176.626 176.300 0.023 0.000 0.979 206 R CA -0.024 56.066 56.100 -0.015 0.000 1.140 206 R CB 0.521 30.794 30.300 -0.046 0.000 1.377 206 R HN 0.665 nan 8.270 nan 0.000 0.541 207 S N -1.635 114.096 115.700 0.051 0.000 2.607 207 S HA 0.139 4.609 4.470 0.000 0.000 0.273 207 S C 0.333 174.992 174.600 0.099 0.000 1.148 207 S CA -0.827 57.414 58.200 0.069 0.000 0.833 207 S CB 2.127 65.369 63.200 0.070 0.000 1.130 207 S HN -0.098 nan 8.310 nan 0.000 0.470 208 Q N 0.704 120.573 119.800 0.115 0.000 2.135 208 Q HA -0.044 4.296 4.340 0.000 0.000 0.204 208 Q C 1.899 178.030 176.000 0.219 0.000 0.981 208 Q CA 2.359 58.254 55.803 0.154 0.000 0.856 208 Q CB -0.464 28.365 28.738 0.151 0.000 0.902 208 Q HN 0.822 nan 8.270 nan 0.000 0.425 209 M N -0.447 119.271 119.600 0.197 0.000 2.117 209 M HA -0.195 4.285 4.480 0.000 0.000 0.262 209 M C 1.533 177.945 176.300 0.186 0.000 1.065 209 M CA 1.776 57.161 55.300 0.143 0.000 1.114 209 M CB -0.011 32.567 32.600 -0.037 0.000 1.361 209 M HN 0.243 nan 8.290 nan 0.000 0.408 210 E N -0.800 119.484 120.200 0.139 0.000 2.072 210 E HA -0.153 4.198 4.350 0.000 0.000 0.191 210 E C 1.822 178.548 176.600 0.209 0.000 0.985 210 E CA 1.798 58.289 56.400 0.150 0.000 0.801 210 E CB -0.148 29.632 29.700 0.133 0.000 0.750 210 E HN 0.533 nan 8.360 nan 0.000 0.452 211 T N 1.579 116.244 114.554 0.184 0.000 2.684 211 T HA -0.164 4.186 4.350 0.000 0.000 0.267 211 T C 1.311 176.128 174.700 0.196 0.000 1.036 211 T CA 1.605 63.808 62.100 0.170 0.000 1.148 211 T CB -0.345 68.606 68.868 0.139 0.000 0.863 211 T HN 0.114 nan 8.240 nan 0.000 0.436 212 D N 0.410 120.973 120.400 0.272 0.000 2.149 212 D HA -0.063 4.577 4.640 0.000 0.000 0.198 212 D C 1.708 178.207 176.300 0.331 0.000 0.990 212 D CA 0.725 54.944 54.000 0.365 0.000 0.839 212 D CB -0.489 40.657 40.800 0.576 0.000 0.948 212 D HN 0.367 nan 8.370 nan 0.000 0.460 213 F N 1.229 121.183 119.950 0.008 0.000 2.134 213 F HA -0.110 4.417 4.527 0.000 0.000 0.299 213 F C 2.095 177.765 175.800 -0.217 0.000 1.097 213 F CA 1.089 58.792 58.000 -0.494 0.000 1.264 213 F CB -0.168 38.408 39.000 -0.707 0.000 1.001 213 F HN -0.118 nan 8.300 nan 0.000 0.479 214 L N -0.333 120.868 121.223 -0.036 0.000 2.109 214 L HA -0.129 4.211 4.340 0.000 0.000 0.207 214 L C 2.277 179.100 176.870 -0.078 0.000 1.086 214 L CA 1.376 56.166 54.840 -0.083 0.000 0.760 214 L CB -0.601 41.495 42.059 0.063 0.000 0.910 214 L HN 0.159 nan 8.230 nan 0.000 0.437 215 E N -0.193 120.006 120.200 -0.001 0.000 2.086 215 E HA 0.038 4.388 4.350 0.000 0.000 0.190 215 E C 0.578 177.190 176.600 0.019 0.000 0.975 215 E CA 0.222 56.637 56.400 0.024 0.000 0.813 215 E CB 0.207 29.948 29.700 0.069 0.000 0.768 215 E HN 0.306 nan 8.360 nan 0.000 0.457 216 L N 1.141 122.396 121.223 0.052 0.000 2.418 216 L HA 0.287 4.627 4.340 0.000 0.000 0.265 216 L C 0.344 177.238 176.870 0.039 0.000 1.143 216 L CA -0.914 53.981 54.840 0.092 0.000 0.809 216 L CB 0.696 42.894 42.059 0.231 0.000 1.124 216 L HN 0.039 nan 8.230 nan 0.000 0.456 217 A N 2.445 125.291 122.820 0.043 0.000 2.466 217 A HA 0.091 4.411 4.320 0.000 0.000 0.238 217 A C 1.117 178.709 177.584 0.014 0.000 1.074 217 A CA -0.128 51.911 52.037 0.004 0.000 0.774 217 A CB 0.321 19.322 19.000 0.001 0.000 1.015 217 A HN 0.982 nan 8.150 nan 0.000 0.498 218 M N 0.526 120.056 119.600 -0.117 0.000 2.163 218 M HA -0.258 4.222 4.480 0.000 0.000 0.258 218 M C 1.553 177.815 176.300 -0.063 0.000 1.071 218 M CA 2.858 57.961 55.300 -0.329 0.000 1.093 218 M CB -0.473 31.745 32.600 -0.636 0.000 1.285 218 M HN 0.942 nan 8.290 nan 0.000 0.420 219 D N -1.247 119.129 120.400 -0.040 0.000 2.317 219 D HA -0.154 4.486 4.640 0.000 0.000 0.211 219 D C 1.773 178.118 176.300 0.076 0.000 0.966 219 D CA 0.723 54.741 54.000 0.029 0.000 0.876 219 D CB -0.710 40.090 40.800 0.000 0.000 0.927 219 D HN 0.431 nan 8.370 nan 0.000 0.519 220 E N -0.559 119.696 120.200 0.092 0.000 2.208 220 E HA -0.091 4.259 4.350 0.000 0.000 0.193 220 E C 1.333 178.040 176.600 0.178 0.000 0.988 220 E CA 0.218 56.679 56.400 0.102 0.000 0.828 220 E CB -0.183 29.567 29.700 0.085 0.000 0.763 220 E HN 0.417 nan 8.360 nan 0.000 0.478 221 F N 0.770 120.798 119.950 0.130 0.000 2.187 221 F HA -0.044 4.483 4.527 0.000 0.000 0.295 221 F C 2.083 178.039 175.800 0.260 0.000 1.091 221 F CA 0.952 59.102 58.000 0.250 0.000 1.308 221 F CB -0.138 39.048 39.000 0.311 0.000 1.030 221 F HN -0.100 nan 8.300 nan 0.000 0.487 222 I N 0.330 121.053 120.570 0.256 0.000 2.226 222 I HA -0.304 3.866 4.170 0.000 0.000 0.245 222 I C 2.574 178.688 176.117 -0.005 0.000 1.100 222 I CA 1.610 62.968 61.300 0.096 0.000 1.374 222 I CB -0.659 37.447 38.000 0.178 0.000 1.057 222 I HN 0.296 nan 8.210 nan 0.000 0.413 223 Q N 1.160 120.967 119.800 0.013 0.000 2.084 223 Q HA -0.277 4.063 4.340 0.000 0.000 0.202 223 Q C 2.367 178.317 176.000 -0.083 0.000 0.978 223 Q CA 1.806 57.596 55.803 -0.021 0.000 0.844 223 Q CB -0.053 28.682 28.738 -0.006 0.000 0.898 223 Q HN 0.359 nan 8.270 nan 0.000 0.426 224 R N -1.043 119.384 120.500 -0.122 0.000 2.115 224 R HA -0.145 4.196 4.340 0.000 0.000 0.230 224 R C 0.727 176.740 176.300 -0.479 0.000 1.111 224 R CA 1.408 57.347 56.100 -0.268 0.000 0.976 224 R CB -0.067 30.080 30.300 -0.256 0.000 0.870 224 R HN 0.305 nan 8.270 nan 0.000 0.445 225 Y N 0.855 120.945 120.300 -0.349 0.000 2.571 225 Y HA 0.287 4.837 4.550 0.000 0.000 0.275 225 Y C -0.341 175.418 175.900 -0.235 0.000 1.179 225 Y CA -0.368 57.511 58.100 -0.368 0.000 1.242 225 Y CB 0.449 38.511 38.460 -0.664 0.000 1.126 225 Y HN -0.039 nan 8.280 nan 0.000 0.524 226 K N 0.475 120.833 120.400 -0.069 0.000 3.419 226 K HA -0.224 4.096 4.320 0.000 0.000 0.272 226 K C 0.026 176.670 176.600 0.073 0.000 0.973 226 K CA 0.474 56.758 56.287 -0.005 0.000 0.749 226 K CB -1.752 30.745 32.500 -0.005 0.000 1.403 226 K HN 0.475 nan 8.250 nan 0.000 0.456 227 L N 0.554 121.815 121.223 0.064 0.000 2.858 227 L HA 0.050 4.390 4.340 0.000 0.000 0.251 227 L C 0.781 177.814 176.870 0.272 0.000 1.149 227 L CA -0.418 54.520 54.840 0.163 0.000 0.955 227 L CB 0.195 42.139 42.059 -0.192 0.000 1.289 227 L HN 0.298 nan 8.230 nan 0.000 0.542 228 E N 0.892 121.174 120.200 0.137 0.000 2.414 228 E HA 0.139 4.489 4.350 0.000 0.000 0.263 228 E C 0.937 177.530 176.600 -0.012 0.000 1.000 228 E CA 0.672 57.117 56.400 0.074 0.000 0.914 228 E CB 0.786 30.503 29.700 0.029 0.000 0.948 228 E HN 0.245 nan 8.360 nan 0.000 0.444 229 G N 2.543 111.320 108.800 -0.039 0.000 2.176 229 G HA2 -0.325 3.635 3.960 0.000 0.000 0.253 229 G HA3 -0.325 3.635 3.960 0.000 0.000 0.253 229 G C 0.210 175.011 174.900 -0.164 0.000 0.979 229 G CA 0.375 45.394 45.100 -0.135 0.000 0.641 229 G HN 0.524 nan 8.290 nan 0.000 0.530 230 Y N -0.098 120.297 120.300 0.158 0.000 2.458 230 Y HA 0.506 5.056 4.550 0.001 0.000 0.256 230 Y C 1.934 178.027 175.900 0.322 0.000 1.159 230 Y CA 0.403 58.644 58.100 0.235 0.000 1.261 230 Y CB 0.509 39.149 38.460 0.299 0.000 1.119 230 Y HN 1.244 nan 8.280 nan 0.000 0.524 231 A N -0.582 122.473 122.820 0.392 0.000 2.869 231 A HA -0.286 4.034 4.320 0.000 0.000 0.280 231 A C 0.971 178.806 177.584 0.419 0.000 1.458 231 A CA 0.877 53.108 52.037 0.325 0.000 0.776 231 A CB -2.599 16.548 19.000 0.245 0.000 1.028 231 A HN 0.434 nan 8.150 nan 0.000 0.547 232 F N -0.055 120.097 119.950 0.337 0.000 2.216 232 F HA -0.071 4.456 4.527 0.000 0.000 0.300 232 F C 2.027 178.119 175.800 0.487 0.000 1.085 232 F CA 2.098 60.355 58.000 0.428 0.000 1.326 232 F CB -0.236 39.084 39.000 0.534 0.000 1.027 232 F HN 0.546 nan 8.300 nan 0.000 0.497 233 E N 0.093 120.608 120.200 0.525 0.000 2.097 233 E HA -0.222 4.128 4.350 0.000 0.000 0.196 233 E C 2.292 179.038 176.600 0.243 0.000 1.000 233 E CA 1.582 58.166 56.400 0.306 0.000 0.804 233 E CB -0.583 29.208 29.700 0.152 0.000 0.740 233 E HN 0.358 nan 8.360 nan 0.000 0.454 234 A N -0.302 122.652 122.820 0.223 0.000 1.984 234 A HA 0.091 4.411 4.320 0.000 0.000 0.214 234 A C 2.082 179.781 177.584 0.192 0.000 1.173 234 A CA 0.579 52.718 52.037 0.170 0.000 0.673 234 A CB -0.127 18.970 19.000 0.160 0.000 0.830 234 A HN 0.139 nan 8.150 nan 0.000 0.453 235 I N -1.278 119.426 120.570 0.224 0.000 2.522 235 I HA -0.054 4.116 4.170 0.000 0.000 0.240 235 I C 2.180 178.368 176.117 0.118 0.000 1.078 235 I CA 0.730 62.187 61.300 0.262 0.000 1.422 235 I CB -0.176 37.954 38.000 0.216 0.000 1.188 235 I HN 0.089 nan 8.210 nan 0.000 0.442 236 V N -0.517 119.372 119.914 -0.041 0.000 2.426 236 V HA -0.171 3.949 4.120 0.000 0.000 0.242 236 V C 2.193 178.267 176.094 -0.034 0.000 1.036 236 V CA 1.377 63.560 62.300 -0.196 0.000 1.044 236 V CB -0.619 30.939 31.823 -0.442 0.000 0.688 236 V HN 0.260 nan 8.190 nan 0.000 0.462 237 Y N 1.318 121.697 120.300 0.132 0.000 2.224 237 Y HA 0.264 4.815 4.550 0.001 0.000 0.289 237 Y C 1.562 177.503 175.900 0.069 0.000 1.146 237 Y CA 1.363 59.566 58.100 0.172 0.000 1.182 237 Y CB -0.344 38.219 38.460 0.172 0.000 0.983 237 Y HN 0.399 nan 8.280 nan 0.000 0.524 238 G N 1.006 109.846 108.800 0.066 0.000 3.421 238 G HA2 -0.143 3.817 3.960 0.000 0.000 0.686 238 G HA3 -0.143 3.817 3.960 0.000 0.000 0.686 238 G C -1.597 172.997 174.900 -0.509 0.000 1.056 238 G CA -0.508 44.404 45.100 -0.313 0.000 0.891 238 G HN 0.141 nan 8.290 nan 0.000 0.514 239 D N 1.325 121.358 120.400 -0.612 0.000 2.349 239 D HA 0.645 5.285 4.640 0.000 0.000 0.232 239 D C 0.431 176.387 176.300 -0.574 0.000 1.071 239 D CA -0.709 53.059 54.000 -0.388 0.000 0.832 239 D CB 0.535 41.268 40.800 -0.111 0.000 1.086 239 D HN 0.197 nan 8.370 nan 0.000 0.504 240 F N 1.285 121.237 119.950 0.004 0.000 2.791 240 F HA 0.114 4.641 4.527 0.000 0.000 0.308 240 F C 1.851 177.615 175.800 -0.060 0.000 1.138 240 F CA -0.348 57.645 58.000 -0.011 0.000 1.294 240 F CB 0.356 39.348 39.000 -0.013 0.000 0.975 240 F HN 0.276 nan 8.300 nan 0.000 0.512 241 S N -2.307 113.362 115.700 -0.052 0.000 2.524 241 S HA 0.189 4.659 4.470 0.000 0.000 0.215 241 S C 0.209 174.585 174.600 -0.374 0.000 0.986 241 S CA 0.026 58.089 58.200 -0.229 0.000 0.911 241 S CB -0.480 62.516 63.200 -0.339 0.000 0.805 241 S HN 0.351 nan 8.310 nan 0.000 0.501 242 H N -0.652 118.433 119.070 0.024 0.000 2.651 242 H HA 0.671 5.228 4.556 0.000 0.000 0.353 242 H C 1.619 176.961 175.328 0.023 0.000 1.178 242 H CA -0.399 55.657 56.048 0.012 0.000 1.224 242 H CB 0.834 30.590 29.762 -0.010 0.000 1.702 242 H HN 0.092 nan 8.280 nan 0.000 0.550 243 G N -0.045 108.844 108.800 0.150 0.000 2.446 243 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 243 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 243 G C 0.716 175.667 174.900 0.086 0.000 1.168 243 G CA 0.637 45.793 45.100 0.094 0.000 0.771 243 G HN 0.517 nan 8.290 nan 0.000 0.551 244 Q N -0.131 119.714 119.800 0.075 0.000 2.352 244 Q HA 0.492 4.832 4.340 0.000 0.000 0.260 244 Q C -0.539 175.491 176.000 0.050 0.000 0.976 244 Q CA -0.264 55.558 55.803 0.032 0.000 0.881 244 Q CB 1.078 29.800 28.738 -0.027 0.000 1.235 244 Q HN 0.282 nan 8.270 nan 0.000 0.419 245 L N 3.116 124.346 121.223 0.012 0.000 2.309 245 L HA 0.841 5.181 4.340 0.000 0.000 0.282 245 L C -0.151 176.656 176.870 -0.106 0.000 1.036 245 L CA -0.270 54.551 54.840 -0.030 0.000 0.806 245 L CB 1.312 43.381 42.059 0.017 0.000 1.220 245 L HN 0.734 nan 8.230 nan 0.000 0.429 246 G N 1.978 110.671 108.800 -0.178 0.000 2.537 246 G HA2 0.670 4.630 3.960 0.000 0.000 0.308 246 G HA3 0.670 4.630 3.960 0.000 0.000 0.308 246 G C -0.281 174.457 174.900 -0.270 0.000 1.237 246 G CA -0.180 44.813 45.100 -0.177 0.000 0.968 246 G HN 1.158 nan 8.290 nan 0.000 0.481 247 G N -0.686 107.976 108.800 -0.230 0.000 2.527 247 G HA2 0.096 4.057 3.960 0.000 0.000 0.227 247 G HA3 0.096 4.057 3.960 0.000 0.000 0.227 247 G C 0.421 175.053 174.900 -0.446 0.000 1.291 247 G CA -0.147 44.804 45.100 -0.248 0.000 0.904 247 G HN 1.892 nan 8.290 nan 0.000 0.577 248 L N -0.499 120.556 121.223 -0.279 0.000 3.597 248 L HA -0.200 4.140 4.340 0.000 0.000 0.440 248 L C 1.241 177.946 176.870 -0.275 0.000 1.277 248 L CA 0.781 55.490 54.840 -0.219 0.000 0.852 248 L CB -1.594 40.387 42.059 -0.129 0.000 1.708 248 L HN 0.810 nan 8.230 nan 0.000 0.885 249 H N -0.588 118.426 119.070 -0.094 0.000 2.544 249 H HA 0.305 4.861 4.556 0.000 0.000 0.269 249 H C 0.921 176.164 175.328 -0.142 0.000 0.970 249 H CA 0.532 56.535 56.048 -0.075 0.000 1.219 249 H CB 0.464 30.208 29.762 -0.030 0.000 1.421 249 H HN 0.380 nan 8.280 nan 0.000 0.555 250 L N 0.537 121.661 121.223 -0.166 0.000 2.334 250 L HA 0.137 4.477 4.340 0.000 0.000 0.273 250 L C 1.505 178.282 176.870 -0.155 0.000 1.013 250 L CA -0.659 54.052 54.840 -0.214 0.000 0.816 250 L CB 1.924 43.726 42.059 -0.429 0.000 1.278 250 L HN -0.019 nan 8.230 nan 0.000 0.431 251 M N 2.028 121.579 119.600 -0.083 0.000 2.106 251 M HA -0.209 4.271 4.480 0.000 0.000 0.259 251 M C 1.812 177.926 176.300 -0.309 0.000 1.068 251 M CA 2.016 57.269 55.300 -0.079 0.000 1.100 251 M CB -0.380 32.282 32.600 0.103 0.000 1.351 251 M HN 0.642 nan 8.290 nan 0.000 0.404 252 I N -0.490 119.856 120.570 -0.372 0.000 2.335 252 I HA -0.209 3.961 4.170 0.000 0.000 0.251 252 I C 2.020 177.960 176.117 -0.296 0.000 1.129 252 I CA 1.575 62.515 61.300 -0.599 0.000 1.402 252 I CB -0.702 37.088 38.000 -0.350 0.000 1.069 252 I HN 0.472 nan 8.210 nan 0.000 0.424 253 G N 0.855 109.530 108.800 -0.209 0.000 2.446 253 G HA2 -0.264 3.696 3.960 0.000 0.000 0.217 253 G HA3 -0.264 3.696 3.960 0.000 0.000 0.217 253 G C 1.449 176.340 174.900 -0.015 0.000 1.168 253 G CA 0.861 45.948 45.100 -0.020 0.000 0.771 253 G HN 0.356 nan 8.290 nan 0.000 0.551 254 L N 1.253 122.421 121.223 -0.092 0.000 2.141 254 L HA 0.107 4.447 4.340 0.000 0.000 0.209 254 L C 3.238 180.016 176.870 -0.153 0.000 1.094 254 L CA 1.493 56.286 54.840 -0.078 0.000 0.763 254 L CB -0.516 41.484 42.059 -0.098 0.000 0.908 254 L HN 0.269 nan 8.230 nan 0.000 0.437 255 A N -0.467 122.167 122.820 -0.309 0.000 1.933 255 A HA -0.248 4.072 4.320 0.000 0.000 0.218 255 A C 2.436 179.909 177.584 -0.185 0.000 1.175 255 A CA 1.863 53.683 52.037 -0.362 0.000 0.628 255 A CB -0.458 17.996 19.000 -0.910 0.000 0.814 255 A HN 0.372 nan 8.150 nan 0.000 0.444 256 K N -1.007 119.315 120.400 -0.130 0.000 2.057 256 K HA -0.148 4.172 4.320 0.000 0.000 0.207 256 K C 2.372 178.921 176.600 -0.085 0.000 1.049 256 K CA 1.111 57.335 56.287 -0.106 0.000 0.931 256 K CB -0.137 32.261 32.500 -0.171 0.000 0.714 256 K HN 0.213 nan 8.250 nan 0.000 0.440 257 R N 0.463 120.925 120.500 -0.063 0.000 2.075 257 R HA 0.012 4.352 4.340 0.000 0.000 0.232 257 R C 2.192 178.408 176.300 -0.141 0.000 1.126 257 R CA 1.288 57.318 56.100 -0.117 0.000 0.963 257 R CB -0.616 29.588 30.300 -0.160 0.000 0.858 257 R HN 0.147 nan 8.270 nan 0.000 0.435 258 S N 1.289 116.920 115.700 -0.116 0.000 2.440 258 S HA -0.156 4.314 4.470 0.000 0.000 0.238 258 S C 1.745 176.298 174.600 -0.078 0.000 1.010 258 S CA 1.052 59.192 58.200 -0.100 0.000 0.972 258 S CB -0.059 63.090 63.200 -0.085 0.000 0.774 258 S HN 0.419 nan 8.310 nan 0.000 0.501 259 Q N 0.243 119.999 119.800 -0.072 0.000 2.226 259 Q HA -0.119 4.221 4.340 0.000 0.000 0.204 259 Q C 1.223 177.187 176.000 -0.060 0.000 0.975 259 Q CA 1.175 56.946 55.803 -0.053 0.000 0.866 259 Q CB -0.008 28.702 28.738 -0.047 0.000 0.915 259 Q HN 0.506 nan 8.270 nan 0.000 0.440 260 D N -0.508 119.843 120.400 -0.082 0.000 2.338 260 D HA 0.034 4.674 4.640 0.000 0.000 0.224 260 D C 0.515 176.758 176.300 -0.095 0.000 0.967 260 D CA 0.808 54.757 54.000 -0.085 0.000 0.896 260 D CB 0.535 41.276 40.800 -0.099 0.000 1.028 260 D HN 0.135 nan 8.370 nan 0.000 0.493 261 S N 0.009 115.635 115.700 -0.124 0.000 2.550 261 S HA 0.559 5.030 4.470 0.000 0.000 0.270 261 S C -3.034 171.487 174.600 -0.132 0.000 1.145 261 S CA -1.240 56.886 58.200 -0.125 0.000 0.852 261 S CB 2.671 65.782 63.200 -0.149 0.000 1.119 261 S HN -0.214 nan 8.310 nan 0.000 0.465 262 P HA 0.523 nan 4.420 nan 0.000 0.276 262 P C -1.112 176.128 177.300 -0.100 0.000 1.244 262 P CA -0.646 62.399 63.100 -0.091 0.000 0.801 262 P CB 0.620 32.280 31.700 -0.067 0.000 1.006 263 L N 1.063 122.234 121.223 -0.086 0.000 2.346 263 L HA 0.490 4.830 4.340 0.000 0.000 0.274 263 L C 0.661 177.499 176.870 -0.054 0.000 1.007 263 L CA -0.904 53.897 54.840 -0.065 0.000 0.818 263 L CB 2.041 44.066 42.059 -0.056 0.000 1.284 263 L HN 0.296 nan 8.230 nan 0.000 0.424 264 K N 2.867 123.250 120.400 -0.030 0.000 2.234 264 K HA 0.490 4.810 4.320 0.000 0.000 0.277 264 K C -1.488 175.106 176.600 -0.010 0.000 1.038 264 K CA -0.698 55.571 56.287 -0.031 0.000 0.888 264 K CB 1.023 33.502 32.500 -0.036 0.000 1.091 264 K HN 0.335 nan 8.250 nan 0.000 0.467 265 L N 4.462 125.661 121.223 -0.039 0.000 2.316 265 L HA 0.272 4.613 4.340 0.000 0.000 0.280 265 L C -0.391 176.527 176.870 0.081 0.000 1.006 265 L CA -0.079 54.743 54.840 -0.030 0.000 0.836 265 L CB 1.609 43.477 42.059 -0.318 0.000 1.221 265 L HN 0.552 nan 8.230 nan 0.000 0.418 266 E N 2.035 122.360 120.200 0.209 0.000 2.105 266 E HA 0.066 4.417 4.350 0.000 0.000 0.285 266 E C -0.670 176.119 176.600 0.316 0.000 1.055 266 E CA -0.298 56.248 56.400 0.244 0.000 0.843 266 E CB 0.922 30.776 29.700 0.258 0.000 1.067 266 E HN 0.309 nan 8.360 nan 0.000 0.398 267 D N 4.104 124.635 120.400 0.219 0.000 2.619 267 D HA 0.006 4.646 4.640 0.000 0.000 0.224 267 D C 0.710 176.968 176.300 -0.070 0.000 1.133 267 D CA -0.455 53.571 54.000 0.042 0.000 1.017 267 D CB -0.250 40.635 40.800 0.142 0.000 1.077 267 D HN 0.384 nan 8.370 nan 0.000 0.503 268 F N 1.183 121.186 119.950 0.089 0.000 2.202 268 F HA 0.031 4.558 4.527 0.000 0.000 0.301 268 F C 1.033 176.847 175.800 0.023 0.000 1.082 268 F CA 0.226 58.266 58.000 0.067 0.000 1.313 268 F CB -0.396 38.662 39.000 0.098 0.000 1.024 268 F HN 0.148 nan 8.300 nan 0.000 0.495 269 I N 4.224 124.738 120.570 -0.094 0.000 2.503 269 I HA 0.289 4.459 4.170 0.000 0.000 0.277 269 I C -2.515 173.530 176.117 -0.120 0.000 1.078 269 I CA -2.566 58.714 61.300 -0.033 0.000 1.184 269 I CB 1.028 39.051 38.000 0.039 0.000 1.353 269 I HN -0.120 nan 8.210 nan 0.000 0.490 270 P HA 0.181 nan 4.420 nan 0.000 0.226 270 P C -0.394 176.879 177.300 -0.044 0.000 1.783 270 P CA 0.030 63.101 63.100 -0.049 0.000 0.980 270 P CB 0.011 31.707 31.700 -0.007 0.000 1.967 271 M N 1.014 120.576 119.600 -0.064 0.000 2.528 271 M HA 0.343 4.823 4.480 0.000 0.000 0.321 271 M C -0.621 175.649 176.300 -0.050 0.000 1.153 271 M CA -0.862 54.407 55.300 -0.051 0.000 0.951 271 M CB 2.103 34.674 32.600 -0.049 0.000 1.705 271 M HN -0.169 nan 8.290 nan 0.000 0.451 272 D N 2.251 122.638 120.400 -0.022 0.000 2.424 272 D HA 0.378 5.019 4.640 0.000 0.000 0.244 272 D C -1.317 174.980 176.300 -0.005 0.000 1.134 272 D CA 0.598 54.597 54.000 -0.002 0.000 0.881 272 D CB 0.754 41.569 40.800 0.026 0.000 1.191 272 D HN 0.622 nan 8.370 nan 0.000 0.445 273 S N 0.876 116.575 115.700 -0.003 0.000 2.578 273 S HA 0.236 4.706 4.470 0.000 0.000 0.272 273 S C 0.863 175.475 174.600 0.021 0.000 1.145 273 S CA -0.647 57.556 58.200 0.007 0.000 0.835 273 S CB 1.073 64.261 63.200 -0.019 0.000 1.104 273 S HN 0.357 nan 8.310 nan 0.000 0.458 274 T N 1.053 115.632 114.554 0.042 0.000 2.592 274 T HA -0.112 4.238 4.350 0.000 0.000 0.267 274 T C 0.829 175.554 174.700 0.043 0.000 1.060 274 T CA 2.037 64.173 62.100 0.060 0.000 1.167 274 T CB -0.341 68.567 68.868 0.066 0.000 0.863 274 T HN 0.667 nan 8.240 nan 0.000 0.431 275 V N 2.640 122.557 119.914 0.006 0.000 2.394 275 V HA 0.368 4.488 4.120 0.000 0.000 0.282 275 V C 0.034 176.087 176.094 -0.068 0.000 1.031 275 V CA -0.767 61.523 62.300 -0.017 0.000 0.881 275 V CB 1.594 33.386 31.823 -0.052 0.000 0.982 275 V HN 0.152 nan 8.190 nan 0.000 0.451 276 K N 3.412 123.755 120.400 -0.094 0.000 2.208 276 K HA 0.540 4.860 4.320 0.000 0.000 0.247 276 K C -0.809 175.576 176.600 -0.359 0.000 0.953 276 K CA -0.683 55.433 56.287 -0.286 0.000 0.837 276 K CB 1.885 34.174 32.500 -0.352 0.000 1.131 276 K HN 0.562 nan 8.250 nan 0.000 0.431 277 N N 2.151 120.505 118.700 -0.576 0.000 2.399 277 N HA 0.316 5.057 4.740 0.000 0.000 0.280 277 N C -1.130 173.909 175.510 -0.786 0.000 1.008 277 N CA -0.362 52.424 53.050 -0.439 0.000 0.894 277 N CB 1.311 39.706 38.487 -0.153 0.000 1.273 277 N HN 0.366 nan 8.380 nan 0.000 0.486 278 Y N 0.306 120.555 120.300 -0.086 0.000 2.485 278 Y HA 0.373 4.923 4.550 0.000 0.000 0.345 278 Y C -0.227 175.868 175.900 0.326 0.000 0.998 278 Y CA -0.997 57.103 58.100 0.000 0.000 1.059 278 Y CB 2.170 40.643 38.460 0.022 0.000 1.234 278 Y HN 0.416 nan 8.280 nan 0.000 0.461 279 F N 4.745 124.976 119.950 0.468 0.000 2.377 279 F HA 0.482 5.010 4.527 0.000 0.000 0.360 279 F C -0.728 175.199 175.800 0.212 0.000 1.147 279 F CA -0.557 57.650 58.000 0.345 0.000 1.170 279 F CB -0.017 39.184 39.000 0.336 0.000 1.339 279 F HN 0.304 nan 8.300 nan 0.000 0.552 280 I N 5.189 126.083 120.570 0.539 0.000 2.336 280 I HA 0.238 4.409 4.170 0.000 0.000 0.292 280 I C -0.189 176.099 176.117 0.285 0.000 0.991 280 I CA -0.337 61.147 61.300 0.307 0.000 1.227 280 I CB 1.786 39.909 38.000 0.205 0.000 1.366 280 I HN 0.395 nan 8.210 nan 0.000 0.466 281 T N 3.869 118.519 114.554 0.161 0.000 2.792 281 T HA 0.180 4.531 4.350 0.000 0.000 0.280 281 T C -0.658 174.086 174.700 0.073 0.000 0.990 281 T CA -0.473 61.696 62.100 0.114 0.000 0.960 281 T CB 1.297 70.185 68.868 0.033 0.000 0.939 281 T HN 0.500 nan 8.240 nan 0.000 0.439 282 D N 2.068 122.523 120.400 0.091 0.000 2.347 282 D HA 0.505 5.145 4.640 0.000 0.000 0.235 282 D C 1.135 177.418 176.300 -0.027 0.000 1.149 282 D CA -0.498 53.510 54.000 0.014 0.000 0.850 282 D CB 0.819 41.659 40.800 0.068 0.000 1.061 282 D HN 0.508 nan 8.370 nan 0.000 0.487 283 A N 3.664 126.446 122.820 -0.063 0.000 1.972 283 A HA -0.220 4.100 4.320 0.000 0.000 0.219 283 A C 1.941 179.487 177.584 -0.062 0.000 1.169 283 A CA 1.316 53.320 52.037 -0.056 0.000 0.635 283 A CB -0.489 18.474 19.000 -0.062 0.000 0.810 283 A HN 0.620 nan 8.150 nan 0.000 0.446 284 Q N 0.028 119.768 119.800 -0.100 0.000 2.046 284 Q HA -0.123 4.217 4.340 0.000 0.000 0.200 284 Q C 2.050 178.015 176.000 -0.058 0.000 0.975 284 Q CA 2.874 58.621 55.803 -0.095 0.000 0.836 284 Q CB -0.428 28.220 28.738 -0.149 0.000 0.896 284 Q HN 0.708 nan 8.270 nan 0.000 0.428 285 T N -6.048 108.482 114.554 -0.040 0.000 2.978 285 T HA 0.415 4.765 4.350 0.000 0.000 0.248 285 T C 1.382 176.097 174.700 0.024 0.000 1.018 285 T CA 0.586 62.688 62.100 0.002 0.000 1.026 285 T CB 0.563 69.457 68.868 0.043 0.000 1.032 285 T HN 0.440 nan 8.240 nan 0.000 0.485 286 G N 1.071 109.890 108.800 0.031 0.000 2.194 286 G HA2 -0.239 3.721 3.960 0.000 0.000 0.236 286 G HA3 -0.239 3.721 3.960 0.000 0.000 0.236 286 G C 0.247 175.195 174.900 0.078 0.000 0.987 286 G CA 0.232 45.358 45.100 0.044 0.000 0.635 286 G HN 0.853 nan 8.290 nan 0.000 0.520 287 S N 0.722 116.488 115.700 0.111 0.000 2.558 287 S HA 0.555 5.025 4.470 0.000 0.000 0.288 287 S C 0.554 175.253 174.600 0.163 0.000 1.318 287 S CA 1.125 59.413 58.200 0.147 0.000 1.056 287 S CB 0.471 63.799 63.200 0.213 0.000 0.853 287 S HN 1.863 nan 8.310 nan 0.000 0.505 288 S N 3.699 119.488 115.700 0.149 0.000 2.550 288 S HA 0.642 5.112 4.470 0.000 0.000 0.270 288 S C -1.358 173.321 174.600 0.132 0.000 1.145 288 S CA -1.080 57.232 58.200 0.187 0.000 0.852 288 S CB 1.710 65.059 63.200 0.248 0.000 1.119 288 S HN 0.733 nan 8.310 nan 0.000 0.465 289 K N 0.600 121.077 120.400 0.128 0.000 2.535 289 K HA 0.451 4.771 4.320 0.000 0.000 0.250 289 K C 0.298 176.788 176.600 -0.184 0.000 0.948 289 K CA -0.851 55.420 56.287 -0.028 0.000 0.796 289 K CB 1.201 33.683 32.500 -0.030 0.000 1.216 289 K HN 0.895 nan 8.250 nan 0.000 0.432 290 C N 1.628 120.584 119.300 -0.574 0.000 2.457 290 C HA 0.086 4.546 4.460 0.000 0.000 0.278 290 C C 0.978 175.718 174.990 -0.418 0.000 1.309 290 C CA -0.403 57.896 59.018 -1.199 0.000 1.735 290 C CB -0.544 26.338 27.740 -1.429 0.000 1.992 290 C HN 0.382 nan 8.230 nan 0.000 0.493 291 V N 0.891 120.689 119.914 -0.192 0.000 2.289 291 V HA 0.234 4.355 4.120 0.000 0.000 0.272 291 V C -0.558 175.564 176.094 0.047 0.000 1.026 291 V CA -0.184 62.132 62.300 0.026 0.000 0.807 291 V CB 0.337 32.152 31.823 -0.013 0.000 1.044 291 V HN 0.524 nan 8.190 nan 0.000 0.443 292 C N 4.503 123.870 119.300 0.111 0.000 2.203 292 C HA 0.444 4.905 4.460 0.000 0.000 0.325 292 C C 1.129 176.180 174.990 0.101 0.000 1.156 292 C CA -0.728 58.341 59.018 0.085 0.000 1.597 292 C CB 0.022 27.825 27.740 0.104 0.000 2.148 292 C HN 0.899 nan 8.230 nan 0.000 0.472 293 S N 3.567 119.335 115.700 0.114 0.000 2.488 293 S HA 0.651 5.121 4.470 0.000 0.000 0.278 293 S C -0.382 174.323 174.600 0.176 0.000 1.259 293 S CA -0.460 57.810 58.200 0.116 0.000 1.061 293 S CB 0.529 63.795 63.200 0.111 0.000 0.910 293 S HN 0.561 nan 8.310 nan 0.000 0.491 294 V N 3.958 123.945 119.914 0.122 0.000 3.188 294 V HA 0.735 4.855 4.120 0.000 0.000 0.305 294 V C -0.428 175.737 176.094 0.119 0.000 1.232 294 V CA -0.867 61.517 62.300 0.140 0.000 1.043 294 V CB 1.893 33.835 31.823 0.199 0.000 1.068 294 V HN 0.934 nan 8.190 nan 0.000 0.439 295 I N 0.385 121.018 120.570 0.105 0.000 1.614 295 I HA 0.096 4.267 4.170 0.000 0.000 0.313 295 I C -1.898 174.267 176.117 0.079 0.000 3.114 295 I CA -0.478 60.888 61.300 0.110 0.000 1.035 295 I CB 1.408 39.476 38.000 0.114 0.000 2.470 295 I HN 0.770 nan 8.210 nan 0.000 0.694 296 D N 3.076 123.537 120.400 0.101 0.000 2.380 296 D HA 0.614 5.254 4.640 0.000 0.000 0.230 296 D C -0.766 175.584 176.300 0.083 0.000 1.154 296 D CA 0.168 54.231 54.000 0.106 0.000 0.859 296 D CB 0.266 41.152 40.800 0.142 0.000 1.045 296 D HN 0.285 nan 8.370 nan 0.000 0.495 297 L N 3.426 124.676 121.223 0.045 0.000 2.346 297 L HA 0.389 4.730 4.340 0.000 0.000 0.274 297 L C 0.134 177.027 176.870 0.039 0.000 1.007 297 L CA -1.245 53.622 54.840 0.045 0.000 0.818 297 L CB 1.857 43.928 42.059 0.020 0.000 1.284 297 L HN 0.194 nan 8.230 nan 0.000 0.424 298 L N 2.559 123.819 121.223 0.061 0.000 2.615 298 L HA -0.146 4.194 4.340 0.000 0.000 0.284 298 L C 1.393 178.284 176.870 0.036 0.000 1.237 298 L CA 0.724 55.596 54.840 0.054 0.000 0.905 298 L CB 0.288 42.391 42.059 0.072 0.000 1.149 298 L HN 0.614 nan 8.230 nan 0.000 0.499 299 L N 2.188 123.411 121.223 0.000 0.000 2.127 299 L HA -0.263 4.077 4.340 0.000 0.000 0.211 299 L C 1.519 178.431 176.870 0.070 0.000 1.089 299 L CA 1.694 56.525 54.840 -0.015 0.000 0.757 299 L CB -0.093 41.888 42.059 -0.130 0.000 0.899 299 L HN 0.828 nan 8.230 nan 0.000 0.434 300 D N -0.344 120.085 120.400 0.047 0.000 2.117 300 D HA -0.211 4.430 4.640 0.000 0.000 0.197 300 D C 1.775 178.105 176.300 0.049 0.000 0.987 300 D CA 1.272 55.301 54.000 0.048 0.000 0.829 300 D CB -0.179 40.655 40.800 0.056 0.000 0.961 300 D HN 0.284 nan 8.370 nan 0.000 0.460 301 D N -0.416 120.022 120.400 0.063 0.000 2.123 301 D HA -0.154 4.486 4.640 0.000 0.000 0.196 301 D C 1.723 177.927 176.300 -0.161 0.000 0.992 301 D CA 0.590 54.602 54.000 0.020 0.000 0.833 301 D CB -0.385 40.444 40.800 0.048 0.000 0.954 301 D HN 0.182 nan 8.370 nan 0.000 0.455 302 F N 1.211 121.028 119.950 -0.222 0.000 2.146 302 F HA -0.161 4.367 4.527 0.000 0.000 0.298 302 F C 2.208 177.889 175.800 -0.198 0.000 1.096 302 F CA 0.802 58.646 58.000 -0.260 0.000 1.275 302 F CB -0.287 38.583 39.000 -0.217 0.000 1.008 302 F HN -0.232 nan 8.300 nan 0.000 0.480 303 V N 0.631 120.514 119.914 -0.051 0.000 2.287 303 V HA -0.343 3.777 4.120 0.000 0.000 0.248 303 V C 2.427 178.361 176.094 -0.267 0.000 1.053 303 V CA 2.361 64.593 62.300 -0.114 0.000 1.027 303 V CB -0.744 31.072 31.823 -0.011 0.000 0.646 303 V HN 0.462 nan 8.190 nan 0.000 0.447 304 E N -0.069 120.025 120.200 -0.177 0.000 2.058 304 E HA -0.240 4.111 4.350 0.000 0.000 0.194 304 E C 2.171 178.640 176.600 -0.218 0.000 0.997 304 E CA 1.884 58.203 56.400 -0.135 0.000 0.801 304 E CB -0.193 29.510 29.700 0.004 0.000 0.746 304 E HN 0.622 nan 8.360 nan 0.000 0.450 305 I N 0.331 120.689 120.570 -0.354 0.000 2.142 305 I HA -0.251 3.920 4.170 0.000 0.000 0.240 305 I C 2.530 178.327 176.117 -0.534 0.000 1.078 305 I CA 0.751 61.793 61.300 -0.430 0.000 1.343 305 I CB -0.177 37.469 38.000 -0.591 0.000 1.046 305 I HN 0.231 nan 8.210 nan 0.000 0.405 306 I N 0.671 120.767 120.570 -0.791 0.000 2.394 306 I HA -0.246 3.924 4.170 0.000 0.000 0.251 306 I C 2.324 178.179 176.117 -0.436 0.000 1.136 306 I CA 1.715 62.541 61.300 -0.790 0.000 1.425 306 I CB -0.274 37.122 38.000 -1.007 0.000 1.079 306 I HN 0.047 nan 8.210 nan 0.000 0.425 307 K N -0.266 119.876 120.400 -0.429 0.000 2.167 307 K HA -0.010 4.310 4.320 0.000 0.000 0.203 307 K C 1.650 178.194 176.600 -0.093 0.000 1.052 307 K CA 1.275 57.398 56.287 -0.274 0.000 0.956 307 K CB -0.132 32.180 32.500 -0.313 0.000 0.735 307 K HN 0.424 nan 8.250 nan 0.000 0.451 308 S N 0.711 116.336 115.700 -0.125 0.000 2.840 308 S HA 0.048 4.519 4.470 0.000 0.000 0.235 308 S C 0.122 174.686 174.600 -0.060 0.000 0.968 308 S CA -0.285 57.875 58.200 -0.067 0.000 1.026 308 S CB 0.019 63.186 63.200 -0.056 0.000 0.788 308 S HN 0.055 nan 8.310 nan 0.000 0.487 309 Q N 1.977 121.741 119.800 -0.061 0.000 2.316 309 Q HA 0.332 4.673 4.340 0.000 0.000 0.264 309 Q C -1.083 174.910 176.000 -0.011 0.000 0.987 309 Q CA -0.458 55.314 55.803 -0.052 0.000 0.852 309 Q CB 1.426 30.099 28.738 -0.108 0.000 1.287 309 Q HN 0.375 nan 8.270 nan 0.000 0.448 310 D N 3.592 123.986 120.400 -0.011 0.000 2.371 310 D HA 0.099 4.740 4.640 0.000 0.000 0.256 310 D C -0.758 175.537 176.300 -0.007 0.000 1.193 310 D CA -0.110 53.886 54.000 -0.006 0.000 0.881 310 D CB 0.677 41.470 40.800 -0.011 0.000 1.143 310 D HN 0.493 nan 8.370 nan 0.000 0.473 311 L N 2.522 123.742 121.223 -0.005 0.000 2.959 311 L HA 0.259 4.599 4.340 0.000 0.000 0.236 311 L C 1.200 178.058 176.870 -0.020 0.000 1.296 311 L CA -0.522 54.315 54.840 -0.006 0.000 1.047 311 L CB 0.333 42.391 42.059 -0.002 0.000 1.395 311 L HN 0.236 nan 8.230 nan 0.000 0.492 312 S N -1.978 113.709 115.700 -0.023 0.000 2.620 312 S HA 0.244 4.714 4.470 0.000 0.000 0.234 312 S C 0.787 175.368 174.600 -0.032 0.000 1.064 312 S CA -0.021 58.162 58.200 -0.028 0.000 0.920 312 S CB -0.140 63.045 63.200 -0.025 0.000 0.826 312 S HN 0.133 nan 8.310 nan 0.000 0.557 313 V N 3.405 123.297 119.914 -0.037 0.000 2.763 313 V HA 0.127 4.247 4.120 0.000 0.000 0.306 313 V C 1.586 177.644 176.094 -0.060 0.000 1.059 313 V CA 0.100 62.368 62.300 -0.053 0.000 1.138 313 V CB 0.153 31.935 31.823 -0.068 0.000 0.940 313 V HN 0.446 nan 8.190 nan 0.000 0.489 314 I N 2.646 123.178 120.570 -0.064 0.000 2.208 314 I HA -0.119 4.051 4.170 0.000 0.000 0.245 314 I C 0.990 177.015 176.117 -0.152 0.000 1.097 314 I CA 1.712 62.986 61.300 -0.044 0.000 1.363 314 I CB -0.032 37.964 38.000 -0.006 0.000 1.051 314 I HN 0.860 nan 8.210 nan 0.000 0.413 315 S N -0.152 115.352 115.700 -0.326 0.000 2.543 315 S HA 0.622 5.092 4.470 0.000 0.000 0.273 315 S C -0.919 173.428 174.600 -0.423 0.000 1.152 315 S CA -1.076 56.750 58.200 -0.623 0.000 0.910 315 S CB 2.185 64.485 63.200 -1.499 0.000 1.105 315 S HN 0.094 nan 8.310 nan 0.000 0.465 316 K N 1.079 121.270 120.400 -0.348 0.000 2.466 316 K HA 0.742 5.062 4.320 0.000 0.000 0.260 316 K C -1.403 175.085 176.600 -0.186 0.000 1.011 316 K CA -1.140 55.021 56.287 -0.210 0.000 0.871 316 K CB 1.974 34.409 32.500 -0.108 0.000 1.404 316 K HN 0.414 nan 8.250 nan 0.000 0.450 317 V N 2.004 121.848 119.914 -0.118 0.000 2.407 317 V HA 0.258 4.378 4.120 0.000 0.000 0.278 317 V C -0.557 175.528 176.094 -0.014 0.000 1.037 317 V CA -0.689 61.564 62.300 -0.077 0.000 0.900 317 V CB 1.329 33.112 31.823 -0.066 0.000 0.983 317 V HN 0.427 nan 8.190 nan 0.000 0.459 318 V N 5.977 125.918 119.914 0.046 0.000 2.459 318 V HA 0.489 4.609 4.120 0.000 0.000 0.295 318 V C -0.058 176.137 176.094 0.169 0.000 1.029 318 V CA -1.029 61.341 62.300 0.116 0.000 0.874 318 V CB 1.956 33.900 31.823 0.202 0.000 0.985 318 V HN 0.717 nan 8.190 nan 0.000 0.438 319 K N 4.005 124.480 120.400 0.125 0.000 2.240 319 K HA 0.635 4.955 4.320 0.000 0.000 0.271 319 K C -1.020 175.675 176.600 0.159 0.000 1.018 319 K CA -0.426 55.940 56.287 0.132 0.000 0.874 319 K CB 2.063 34.606 32.500 0.071 0.000 1.098 319 K HN 0.415 nan 8.250 nan 0.000 0.458 320 V N 2.375 122.427 119.914 0.230 0.000 2.487 320 V HA 0.225 4.345 4.120 0.000 0.000 0.298 320 V C -0.118 176.084 176.094 0.180 0.000 1.028 320 V CA -0.927 61.499 62.300 0.209 0.000 0.860 320 V CB 1.905 33.856 31.823 0.215 0.000 0.991 320 V HN 0.695 nan 8.190 nan 0.000 0.427 321 T N 6.191 120.822 114.554 0.129 0.000 2.863 321 T HA 0.587 4.937 4.350 0.000 0.000 0.299 321 T C -0.163 174.555 174.700 0.030 0.000 0.973 321 T CA 0.140 62.274 62.100 0.057 0.000 0.994 321 T CB -0.433 68.433 68.868 -0.003 0.000 0.961 321 T HN 0.401 nan 8.240 nan 0.000 0.552 322 I N 2.039 122.636 120.570 0.045 0.000 2.441 322 I HA 0.302 4.472 4.170 0.000 0.000 0.295 322 I C 0.024 176.120 176.117 -0.035 0.000 0.994 322 I CA -0.898 60.407 61.300 0.010 0.000 1.144 322 I CB 1.449 39.513 38.000 0.106 0.000 1.314 322 I HN 0.389 nan 8.210 nan 0.000 0.445 323 D N 5.209 125.537 120.400 -0.120 0.000 2.737 323 D HA -0.279 4.362 4.640 0.000 0.000 0.233 323 D C -0.002 176.364 176.300 0.109 0.000 1.155 323 D CA 1.202 55.242 54.000 0.068 0.000 0.667 323 D CB -0.995 39.915 40.800 0.184 0.000 1.060 323 D HN 0.769 nan 8.370 nan 0.000 0.427 324 Y N -4.466 115.803 120.300 -0.052 0.000 4.881 324 Y HA -0.353 4.197 4.550 0.000 0.000 0.241 324 Y C 0.873 176.768 175.900 -0.010 0.000 0.985 324 Y CA 0.824 58.900 58.100 -0.041 0.000 1.976 324 Y CB -1.529 36.918 38.460 -0.021 0.000 1.528 324 Y HN 0.412 nan 8.280 nan 0.000 0.581 325 A N 0.502 123.387 122.820 0.108 0.000 2.342 325 A HA 0.572 4.893 4.320 0.000 0.000 0.323 325 A C -0.152 177.466 177.584 0.058 0.000 1.125 325 A CA -0.674 51.412 52.037 0.082 0.000 0.785 325 A CB 0.851 19.895 19.000 0.074 0.000 1.221 325 A HN 0.246 nan 8.150 nan 0.000 0.463 326 E N 1.960 122.190 120.200 0.051 0.000 2.265 326 E HA 0.157 4.507 4.350 0.000 0.000 0.272 326 E C -0.649 175.967 176.600 0.026 0.000 1.067 326 E CA 0.140 56.569 56.400 0.048 0.000 0.900 326 E CB 0.356 30.080 29.700 0.039 0.000 1.017 326 E HN 0.392 nan 8.360 nan 0.000 0.431 327 I N 2.893 123.491 120.570 0.047 0.000 2.339 327 I HA 0.123 4.293 4.170 0.000 0.000 0.290 327 I C 0.279 176.334 176.117 -0.105 0.000 0.994 327 I CA -0.468 60.791 61.300 -0.068 0.000 1.191 327 I CB 1.341 39.294 38.000 -0.077 0.000 1.343 327 I HN 0.225 nan 8.210 nan 0.000 0.458 328 S N 6.629 122.191 115.700 -0.231 0.000 2.489 328 S HA 0.614 5.084 4.470 0.000 0.000 0.277 328 S C -0.458 173.886 174.600 -0.426 0.000 1.230 328 S CA -0.259 57.833 58.200 -0.181 0.000 1.053 328 S CB 0.419 63.545 63.200 -0.123 0.000 0.955 328 S HN 0.268 nan 8.310 nan 0.000 0.488 329 F N 1.801 121.610 119.950 -0.235 0.000 2.538 329 F HA 0.533 5.060 4.527 0.000 0.000 0.325 329 F C 0.338 175.855 175.800 -0.472 0.000 1.066 329 F CA -1.120 56.593 58.000 -0.479 0.000 0.946 329 F CB 1.112 39.605 39.000 -0.845 0.000 1.199 329 F HN 0.197 nan 8.300 nan 0.000 0.473 330 M N 3.940 123.237 119.600 -0.505 0.000 2.113 330 M HA 0.301 4.781 4.480 0.000 0.000 0.352 330 M C -0.966 175.131 176.300 -0.337 0.000 1.170 330 M CA -0.431 54.581 55.300 -0.480 0.000 1.053 330 M CB 1.215 33.449 32.600 -0.610 0.000 1.601 330 M HN 0.374 nan 8.290 nan 0.000 0.459 331 L N 5.106 126.253 121.223 -0.127 0.000 2.294 331 L HA 0.484 4.824 4.340 0.000 0.000 0.283 331 L C -1.979 174.887 176.870 -0.006 0.000 1.015 331 L CA -0.125 54.810 54.840 0.158 0.000 0.831 331 L CB 0.786 42.997 42.059 0.254 0.000 1.217 331 L HN 0.709 nan 8.230 nan 0.000 0.420 332 W N 4.854 126.218 121.300 0.106 0.000 2.469 332 W HA 0.573 5.233 4.660 0.001 0.000 0.320 332 W C -0.329 176.251 176.519 0.102 0.000 1.086 332 W CA -0.255 57.148 57.345 0.096 0.000 1.211 332 W CB 1.671 31.205 29.460 0.122 0.000 1.298 332 W HN 0.452 nan 8.180 nan 0.000 0.525 333 C N 2.766 122.216 119.300 0.249 0.000 2.609 333 C HA 0.921 5.381 4.460 0.000 0.000 0.313 333 C C 0.124 175.171 174.990 0.095 0.000 1.175 333 C CA -1.048 58.060 59.018 0.150 0.000 1.434 333 C CB 0.398 28.174 27.740 0.060 0.000 2.005 333 C HN 0.655 nan 8.230 nan 0.000 0.471 334 K N 0.493 120.897 120.400 0.006 0.000 2.378 334 K HA 0.655 4.975 4.320 0.000 0.000 0.252 334 K C -0.098 176.271 176.600 -0.386 0.000 0.931 334 K CA -0.268 55.950 56.287 -0.114 0.000 0.794 334 K CB 0.442 32.920 32.500 -0.037 0.000 1.181 334 K HN 0.980 nan 8.250 nan 0.000 0.425 335 D N 0.907 121.161 120.400 -0.244 0.000 2.829 335 D HA -0.140 4.500 4.640 0.000 0.000 0.219 335 D C 1.002 177.141 176.300 -0.269 0.000 1.239 335 D CA 1.663 55.521 54.000 -0.236 0.000 0.685 335 D CB -1.804 38.877 40.800 -0.199 0.000 0.950 335 D HN 1.825 nan 8.370 nan 0.000 0.398 336 G N 0.029 108.729 108.800 -0.167 0.000 2.205 336 G HA2 -0.375 3.586 3.960 0.000 0.000 0.269 336 G HA3 -0.375 3.586 3.960 0.000 0.000 0.269 336 G C 0.314 175.173 174.900 -0.069 0.000 0.977 336 G CA 0.854 45.895 45.100 -0.100 0.000 0.652 336 G HN 1.231 nan 8.290 nan 0.000 0.539 337 H N -1.541 117.506 119.070 -0.038 0.000 2.573 337 H HA 0.695 5.251 4.556 0.000 0.000 0.351 337 H C -0.149 175.178 175.328 -0.001 0.000 1.163 337 H CA -0.886 55.124 56.048 -0.063 0.000 1.205 337 H CB 2.007 31.736 29.762 -0.054 0.000 1.605 337 H HN 0.071 nan 8.280 nan 0.000 0.525 338 V N 2.844 122.885 119.914 0.212 0.000 2.637 338 V HA -0.063 4.057 4.120 0.000 0.000 0.296 338 V C 1.012 177.288 176.094 0.304 0.000 1.046 338 V CA 0.032 62.468 62.300 0.226 0.000 1.066 338 V CB 1.146 33.090 31.823 0.202 0.000 0.968 338 V HN 0.883 nan 8.190 nan 0.000 0.483 339 E N 1.827 122.217 120.200 0.317 0.000 2.083 339 E HA 0.134 4.485 4.350 0.000 0.000 0.193 339 E C 0.692 177.453 176.600 0.269 0.000 0.950 339 E CA 0.808 57.385 56.400 0.295 0.000 0.849 339 E CB 0.561 30.448 29.700 0.312 0.000 0.827 339 E HN 0.716 nan 8.360 nan 0.000 0.465 340 T N -1.127 113.632 114.554 0.343 0.000 2.792 340 T HA 0.526 4.876 4.350 0.000 0.000 0.303 340 T C -2.127 172.873 174.700 0.500 0.000 1.310 340 T CA -0.631 61.692 62.100 0.372 0.000 1.007 340 T CB 1.054 70.099 68.868 0.295 0.000 1.335 340 T HN 0.055 nan 8.240 nan 0.000 0.504 341 F N 3.896 123.996 119.950 0.250 0.000 2.670 341 F HA 0.607 5.135 4.527 0.000 0.000 0.332 341 F C -2.002 173.832 175.800 0.058 0.000 1.179 341 F CA -0.624 57.440 58.000 0.105 0.000 1.076 341 F CB 1.160 40.202 39.000 0.069 0.000 1.322 341 F HN 0.764 nan 8.300 nan 0.000 0.515 342 Y N 3.792 123.883 120.300 -0.347 0.000 2.592 342 Y HA 0.790 5.340 4.550 0.000 0.000 0.334 342 Y C -3.209 172.551 175.900 -0.233 0.000 1.136 342 Y CA -3.158 54.734 58.100 -0.347 0.000 1.042 342 Y CB 0.692 38.973 38.460 -0.297 0.000 1.325 342 Y HN 0.239 nan 8.280 nan 0.000 0.457 343 P HA 0.031 nan 4.420 nan 0.000 0.271 343 P C -0.724 176.438 177.300 -0.230 0.000 1.233 343 P CA 0.468 63.256 63.100 -0.519 0.000 0.795 343 P CB 0.434 31.935 31.700 -0.332 0.000 0.936 344 K N 0.000 120.219 120.400 -0.301 0.000 2.780 344 K HA 0.000 4.320 4.320 0.000 0.000 0.191 344 K CA 0.000 56.202 56.287 -0.142 0.000 0.838 344 K CB 0.000 32.468 32.500 -0.053 0.000 1.064 344 K HN 0.000 nan 8.250 nan 0.000 0.543