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 2htq_1_A DATA FIRST_RESID 12 DATA SEQUENCE LXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXYXX XXXXXXXXXX XTYMNNTEAI cDAKGFAPFS KDNGIRIGSR DATA SEQUENCE GHIFVIREPF VScSPIEcRT FFLTQGSLLN DKHSNGTVKD RSPFRTLMSV DATA SEQUENCE EVGQSPNVQA RFEAVAWSAT AcHDGKKWMT VGVTGPDSKA VAVIHYGGVP DATA SEQUENCE TDVVNSWAGD ILRTQESScT cIQGDcYWVM TDGPANRQAQ YRIYKANQGR DATA SEQUENCE IIGQTDISFN GGHIEEcScY PNDGKVEcVc RDGWTGTNRP VLVISXPDLS DATA SEQUENCE YRVGYLcAGI PSDTPRGEQX FTXGScTSPM GXNQGYGVKG FGFRQGTDVW DATA SEQUENCE MGRTISRTSR SGFEILRIKN GWTQTSKEQI RXKQVVVDNL NWSGYSGSFT DATA SEQUENCE LSGKDcLVPc FWVEMIRGKP EEXKTIWTSS SSIVMcGVDY EVADWSWHDG DATA SEQUENCE AILPFDI 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 12 L HA 0.000 nan 4.340 nan 0.000 0.249 12 L C 0.000 176.863 176.870 -0.012 0.000 1.165 12 L CA 0.000 54.848 54.840 0.013 0.000 0.813 12 L CB 0.000 42.086 42.059 0.045 0.000 0.961 84 Y N 0.960 121.286 120.300 0.043 0.000 2.379 84 Y HA 0.370 4.928 4.550 0.013 0.000 0.337 84 Y C 1.009 176.932 175.900 0.038 0.000 1.238 84 Y CA -0.704 57.426 58.100 0.050 0.000 1.405 84 Y CB 0.677 39.168 38.460 0.052 0.000 1.310 84 Y HN 0.274 nan 8.280 nan 0.000 0.569 85 M N 2.804 122.520 119.600 0.194 0.000 2.209 85 M HA 0.105 4.594 4.480 0.015 0.000 0.355 85 M C 0.468 176.804 176.300 0.061 0.000 1.171 85 M CA -0.345 55.008 55.300 0.088 0.000 1.069 85 M CB 1.164 33.790 32.600 0.043 0.000 1.622 85 M HN 0.747 nan 8.290 nan 0.000 0.459 86 N N 1.980 120.717 118.700 0.063 0.000 2.092 86 N HA -0.052 4.697 4.740 0.015 0.000 0.189 86 N C -0.045 175.494 175.510 0.047 0.000 1.040 86 N CA 0.897 53.980 53.050 0.054 0.000 0.845 86 N CB -0.082 38.437 38.487 0.052 0.000 1.017 86 N HN 0.618 nan 8.380 nan 0.000 0.426 87 N N 0.366 119.096 118.700 0.049 0.000 2.714 87 N HA -0.135 4.614 4.740 0.015 0.000 0.253 87 N C 0.241 175.779 175.510 0.046 0.000 1.024 87 N CA 1.101 54.184 53.050 0.055 0.000 0.726 87 N CB -1.319 37.208 38.487 0.067 0.000 0.908 87 N HN 0.537 nan 8.380 nan 0.000 0.542 88 T N -4.419 110.159 114.554 0.039 0.000 3.010 88 T HA 0.196 4.555 4.350 0.015 0.000 0.257 88 T C 0.506 175.222 174.700 0.025 0.000 1.020 88 T CA -0.208 61.909 62.100 0.028 0.000 0.938 88 T CB 0.746 69.630 68.868 0.027 0.000 1.049 88 T HN 0.089 nan 8.240 nan 0.000 0.522 89 E N 1.936 122.156 120.200 0.032 0.000 2.390 89 E HA 0.635 4.994 4.350 0.015 0.000 0.261 89 E C 0.532 177.153 176.600 0.036 0.000 1.076 89 E CA -0.047 56.370 56.400 0.028 0.000 0.905 89 E CB 0.557 30.273 29.700 0.027 0.000 0.984 89 E HN 0.520 nan 8.360 nan 0.000 0.427 90 A N 2.561 125.397 122.820 0.027 0.000 2.325 90 A HA 0.204 4.532 4.320 0.015 0.000 0.260 90 A C 0.033 177.652 177.584 0.058 0.000 1.133 90 A CA -0.319 51.738 52.037 0.033 0.000 0.801 90 A CB 0.179 19.186 19.000 0.011 0.000 1.092 90 A HN 0.513 nan 8.150 nan 0.000 0.504 91 I N -0.113 120.507 120.570 0.083 0.000 2.532 91 I HA 0.144 4.323 4.170 0.015 0.000 0.292 91 I C 0.381 176.512 176.117 0.023 0.000 1.014 91 I CA -0.093 61.259 61.300 0.087 0.000 1.340 91 I CB 0.729 38.829 38.000 0.166 0.000 1.422 91 I HN 0.559 nan 8.210 nan 0.000 0.528 92 c N 3.752 122.338 118.600 -0.022 0.000 2.689 92 c HA 0.039 4.618 4.570 0.015 0.000 0.409 92 c C 0.958 175.021 174.090 -0.045 0.000 1.293 92 c CA -0.618 55.684 56.329 -0.044 0.000 2.136 92 c CB -0.046 42.415 42.510 -0.081 0.000 2.719 92 c HN 0.706 nan 8.230 nan 0.000 0.644 93 D N 1.224 121.609 120.400 -0.025 0.000 2.456 93 D HA 0.433 5.082 4.640 0.015 0.000 0.219 93 D C -0.071 176.222 176.300 -0.012 0.000 1.126 93 D CA -0.041 53.966 54.000 0.011 0.000 0.890 93 D CB 0.879 41.693 40.800 0.024 0.000 1.025 93 D HN 0.706 nan 8.370 nan 0.000 0.511 94 A N 3.746 126.536 122.820 -0.049 0.000 2.252 94 A HA 0.391 4.720 4.320 0.015 0.000 0.305 94 A C 0.759 178.384 177.584 0.068 0.000 1.097 94 A CA -0.512 51.441 52.037 -0.140 0.000 0.849 94 A CB 0.980 19.661 19.000 -0.532 0.000 1.142 94 A HN 0.630 nan 8.150 nan 0.000 0.499 95 K N -0.394 120.027 120.400 0.035 0.000 2.402 95 K HA 0.375 4.703 4.320 0.015 0.000 0.203 95 K C 0.428 177.170 176.600 0.237 0.000 1.077 95 K CA 0.622 57.038 56.287 0.216 0.000 1.051 95 K CB 1.083 33.648 32.500 0.108 0.000 0.907 95 K HN 0.893 nan 8.250 nan 0.000 0.554 96 G N 0.493 109.239 108.800 -0.090 0.000 2.466 96 G HA2 0.451 4.420 3.960 0.015 0.000 0.291 96 G HA3 0.451 4.420 3.960 0.015 0.000 0.291 96 G C -1.991 172.673 174.900 -0.394 0.000 1.460 96 G CA -0.857 44.169 45.100 -0.123 0.000 0.791 96 G HN -0.039 nan 8.290 nan 0.000 0.505 97 F N 0.615 120.482 119.950 -0.138 0.000 2.482 97 F HA 0.763 5.298 4.527 0.014 0.000 0.331 97 F C 0.692 176.446 175.800 -0.076 0.000 1.115 97 F CA -0.608 57.313 58.000 -0.132 0.000 0.955 97 F CB 2.442 41.370 39.000 -0.119 0.000 1.136 97 F HN 0.689 nan 8.300 nan 0.000 0.452 98 A N 4.300 127.127 122.820 0.011 0.000 2.312 98 A HA 0.748 5.077 4.320 0.015 0.000 0.326 98 A C -2.631 174.877 177.584 -0.127 0.000 1.172 98 A CA -1.935 50.075 52.037 -0.044 0.000 0.821 98 A CB 0.436 19.379 19.000 -0.095 0.000 1.166 98 A HN 0.443 nan 8.150 nan 0.000 0.493 99 P HA -0.022 nan 4.420 nan 0.000 0.266 99 P C 0.084 177.301 177.300 -0.138 0.000 1.215 99 P CA 0.202 63.074 63.100 -0.379 0.000 0.763 99 P CB 0.455 31.646 31.700 -0.849 0.000 0.806 100 F N 3.881 123.702 119.950 -0.214 0.000 2.104 100 F HA -0.005 4.529 4.527 0.011 0.000 0.288 100 F C 1.145 176.876 175.800 -0.115 0.000 1.107 100 F CA 1.110 59.040 58.000 -0.117 0.000 1.208 100 F CB -0.384 38.590 39.000 -0.043 0.000 1.033 100 F HN 0.411 nan 8.300 nan 0.000 0.478 101 S N -0.702 115.062 115.700 0.106 0.000 2.840 101 S HA 0.564 5.042 4.470 0.015 0.000 0.307 101 S C -1.087 173.454 174.600 -0.098 0.000 1.180 101 S CA -0.887 57.284 58.200 -0.049 0.000 0.846 101 S CB 2.855 65.931 63.200 -0.207 0.000 1.233 101 S HN 0.288 nan 8.310 nan 0.000 0.548 102 K N 0.057 120.414 120.400 -0.072 0.000 2.570 102 K HA 0.286 4.615 4.320 0.015 0.000 0.256 102 K C -1.273 175.310 176.600 -0.028 0.000 0.939 102 K CA -0.243 56.024 56.287 -0.035 0.000 0.833 102 K CB 1.446 33.947 32.500 0.002 0.000 1.318 102 K HN 0.764 nan 8.250 nan 0.000 0.433 103 D N 2.447 122.831 120.400 -0.026 0.000 2.355 103 D HA -0.012 4.637 4.640 0.015 0.000 0.206 103 D C -0.371 175.919 176.300 -0.017 0.000 1.010 103 D CA 0.411 54.388 54.000 -0.038 0.000 0.875 103 D CB -0.165 40.594 40.800 -0.069 0.000 0.966 103 D HN 0.770 nan 8.370 nan 0.000 0.512 104 N N -0.217 118.491 118.700 0.013 0.000 2.740 104 N HA -0.161 4.588 4.740 0.015 0.000 0.248 104 N C 1.065 176.583 175.510 0.013 0.000 1.062 104 N CA -0.119 52.949 53.050 0.031 0.000 0.704 104 N CB -1.052 37.451 38.487 0.026 0.000 0.968 104 N HN 0.440 nan 8.380 nan 0.000 0.547 105 G N 0.859 109.660 108.800 0.002 0.000 2.480 105 G HA2 -0.214 3.755 3.960 0.015 0.000 0.216 105 G HA3 -0.214 3.755 3.960 0.015 0.000 0.216 105 G C 1.346 176.252 174.900 0.010 0.000 1.200 105 G CA 1.297 46.380 45.100 -0.028 0.000 0.782 105 G HN 0.443 nan 8.290 nan 0.000 0.554 106 I N 0.129 120.753 120.570 0.089 0.000 2.133 106 I HA -0.135 4.044 4.170 0.015 0.000 0.238 106 I C 3.026 179.286 176.117 0.239 0.000 1.074 106 I CA 1.164 62.579 61.300 0.192 0.000 1.342 106 I CB -0.462 37.697 38.000 0.264 0.000 1.053 106 I HN 0.065 nan 8.210 nan 0.000 0.404 107 R N 1.062 121.679 120.500 0.196 0.000 2.112 107 R HA -0.189 4.160 4.340 0.015 0.000 0.242 107 R C 2.345 178.669 176.300 0.040 0.000 1.137 107 R CA 1.795 57.993 56.100 0.163 0.000 0.944 107 R CB -0.569 29.800 30.300 0.115 0.000 0.857 107 R HN 0.356 nan 8.270 nan 0.000 0.435 108 I N -0.063 120.506 120.570 -0.002 0.000 2.454 108 I HA -0.177 4.001 4.170 0.015 0.000 0.254 108 I C 2.371 178.400 176.117 -0.146 0.000 1.156 108 I CA 1.327 62.586 61.300 -0.069 0.000 1.433 108 I CB -0.507 37.455 38.000 -0.064 0.000 1.082 108 I HN 0.373 nan 8.210 nan 0.000 0.432 109 G N -0.507 108.201 108.800 -0.153 0.000 2.534 109 G HA2 -0.228 3.741 3.960 0.015 0.000 0.217 109 G HA3 -0.228 3.741 3.960 0.015 0.000 0.217 109 G C 1.684 176.280 174.900 -0.507 0.000 1.128 109 G CA 0.797 45.737 45.100 -0.266 0.000 0.784 109 G HN 0.380 nan 8.290 nan 0.000 0.542 110 S N -0.219 115.078 115.700 -0.672 0.000 2.440 110 S HA -0.109 4.370 4.470 0.015 0.000 0.238 110 S C 2.145 176.423 174.600 -0.536 0.000 1.010 110 S CA 1.836 59.444 58.200 -0.987 0.000 0.972 110 S CB -0.060 62.729 63.200 -0.684 0.000 0.774 110 S HN 0.551 nan 8.310 nan 0.000 0.501 111 R N -1.039 119.242 120.500 -0.365 0.000 2.576 111 R HA 0.287 4.636 4.340 0.015 0.000 0.237 111 R C 1.055 177.173 176.300 -0.303 0.000 0.917 111 R CA 0.542 56.476 56.100 -0.276 0.000 1.002 111 R CB 0.042 30.220 30.300 -0.203 0.000 1.428 111 R HN 0.330 nan 8.270 nan 0.000 0.603 112 G N -0.602 108.017 108.800 -0.302 0.000 2.588 112 G HA2 0.134 4.102 3.960 0.015 0.000 0.281 112 G HA3 0.134 4.102 3.960 0.015 0.000 0.281 112 G C -1.087 173.610 174.900 -0.339 0.000 1.236 112 G CA -0.504 44.389 45.100 -0.346 0.000 0.969 112 G HN 0.401 nan 8.290 nan 0.000 0.504 113 H N 0.101 119.040 119.070 -0.218 0.000 2.680 113 H HA 0.276 4.841 4.556 0.014 0.000 0.260 113 H C -0.341 174.729 175.328 -0.430 0.000 1.328 113 H CA -0.794 55.056 56.048 -0.330 0.000 1.269 113 H CB 0.455 29.995 29.762 -0.370 0.000 1.446 113 H HN 0.036 nan 8.280 nan 0.000 0.527 114 I N 2.142 122.558 120.570 -0.257 0.000 2.474 114 I HA 0.188 4.367 4.170 0.015 0.000 0.294 114 I C 0.246 176.203 176.117 -0.268 0.000 1.005 114 I CA -1.203 59.939 61.300 -0.263 0.000 1.113 114 I CB 0.415 38.302 38.000 -0.189 0.000 1.289 114 I HN 0.303 nan 8.210 nan 0.000 0.436 115 F N 3.341 123.150 119.950 -0.234 0.000 2.545 115 F HA 0.167 4.702 4.527 0.013 0.000 0.348 115 F C 0.811 176.512 175.800 -0.166 0.000 1.163 115 F CA 0.084 57.970 58.000 -0.189 0.000 1.331 115 F CB 0.582 39.456 39.000 -0.211 0.000 1.138 115 F HN 0.085 nan 8.300 nan 0.000 0.602 116 V N 4.656 124.647 119.914 0.127 0.000 2.432 116 V HA 0.411 4.540 4.120 0.015 0.000 0.275 116 V C 0.298 176.453 176.094 0.102 0.000 1.043 116 V CA -0.346 62.014 62.300 0.100 0.000 0.925 116 V CB 0.748 32.649 31.823 0.130 0.000 0.985 116 V HN 0.614 nan 8.190 nan 0.000 0.466 117 I N 2.389 122.991 120.570 0.054 0.000 3.567 117 I HA 0.980 5.159 4.170 0.015 0.000 0.302 117 I C -0.605 175.530 176.117 0.030 0.000 1.158 117 I CA -1.285 60.026 61.300 0.018 0.000 1.027 117 I CB 2.537 40.473 38.000 -0.105 0.000 1.363 117 I HN 0.546 nan 8.210 nan 0.000 0.480 118 R N -0.054 120.451 120.500 0.008 0.000 2.789 118 R HA 0.286 4.634 4.340 0.015 0.000 0.279 118 R C -1.603 174.679 176.300 -0.030 0.000 1.010 118 R CA -0.350 55.738 56.100 -0.021 0.000 0.855 118 R CB 0.457 30.745 30.300 -0.021 0.000 1.312 118 R HN 0.750 nan 8.270 nan 0.000 0.479 119 E N 0.008 120.155 120.200 -0.088 0.000 2.165 119 E HA -0.172 4.187 4.350 0.015 0.000 0.203 119 E C -2.335 174.256 176.600 -0.015 0.000 1.335 119 E CA 1.193 57.589 56.400 -0.008 0.000 0.708 119 E CB -1.192 28.565 29.700 0.095 0.000 1.105 119 E HN 0.371 nan 8.360 nan 0.000 0.346 120 P HA 0.479 nan 4.420 nan 0.000 0.278 120 P C -0.307 176.421 177.300 -0.954 0.000 1.258 120 P CA -0.458 62.387 63.100 -0.424 0.000 0.811 120 P CB 0.815 32.320 31.700 -0.325 0.000 1.063 121 F N -1.756 117.605 119.950 -0.982 0.000 2.877 121 F HA 0.681 5.217 4.527 0.014 0.000 0.319 121 F C -2.069 173.238 175.800 -0.822 0.000 1.174 121 F CA -1.324 55.797 58.000 -1.465 0.000 0.903 121 F CB 0.498 39.150 39.000 -0.579 0.000 1.357 121 F HN 0.035 nan 8.300 nan 0.000 0.472 122 V N 1.336 121.057 119.914 -0.321 0.000 2.638 122 V HA 0.736 4.865 4.120 0.015 0.000 0.306 122 V C -0.876 175.006 176.094 -0.353 0.000 1.052 122 V CA -0.425 61.616 62.300 -0.432 0.000 0.885 122 V CB 1.455 32.746 31.823 -0.887 0.000 0.999 122 V HN 1.013 nan 8.190 nan 0.000 0.424 123 S N 3.349 119.052 115.700 0.005 0.000 2.548 123 S HA 0.773 5.252 4.470 0.015 0.000 0.286 123 S C -0.920 174.028 174.600 0.581 0.000 1.098 123 S CA -0.340 58.048 58.200 0.314 0.000 0.930 123 S CB 1.479 64.843 63.200 0.274 0.000 1.070 123 S HN 0.831 nan 8.310 nan 0.000 0.480 124 c N 2.740 121.728 118.600 0.647 0.000 2.634 124 c HA 0.914 5.493 4.570 0.015 0.000 0.313 124 c C 0.505 174.768 174.090 0.289 0.000 1.198 124 c CA -0.739 55.921 56.329 0.551 0.000 1.605 124 c CB 1.007 43.794 42.510 0.462 0.000 2.196 124 c HN 0.978 nan 8.230 nan 0.000 0.486 125 S N 1.623 117.413 115.700 0.151 0.000 2.798 125 S HA 0.664 5.143 4.470 0.015 0.000 0.312 125 S C -2.537 171.972 174.600 -0.150 0.000 1.122 125 S CA -0.963 57.051 58.200 -0.311 0.000 0.949 125 S CB 1.322 64.087 63.200 -0.726 0.000 1.235 125 S HN 0.581 nan 8.310 nan 0.000 0.552 126 P HA 0.347 nan 4.420 nan 0.000 0.255 126 P C 0.260 177.534 177.300 -0.044 0.000 1.427 126 P CA 0.235 63.276 63.100 -0.099 0.000 0.863 126 P CB -0.422 31.217 31.700 -0.102 0.000 1.444 127 I N -0.964 119.596 120.570 -0.017 0.000 4.916 127 I HA 0.170 4.349 4.170 0.015 0.000 0.335 127 I C 0.491 176.663 176.117 0.092 0.000 1.274 127 I CA -0.025 61.297 61.300 0.036 0.000 1.365 127 I CB 0.694 38.717 38.000 0.038 0.000 1.395 127 I HN 0.009 nan 8.210 nan 0.000 0.485 128 E N -0.440 119.844 120.200 0.141 0.000 2.398 128 E HA 0.354 4.713 4.350 0.015 0.000 0.280 128 E C -1.703 175.066 176.600 0.282 0.000 1.122 128 E CA -0.935 55.581 56.400 0.193 0.000 0.873 128 E CB 1.345 31.140 29.700 0.158 0.000 1.294 128 E HN -0.098 nan 8.360 nan 0.000 0.435 129 c N 0.598 119.353 118.600 0.258 0.000 2.391 129 c HA 0.749 5.328 4.570 0.015 0.000 0.339 129 c C -0.202 173.949 174.090 0.103 0.000 1.205 129 c CA -0.455 56.036 56.329 0.271 0.000 1.937 129 c CB 0.598 43.266 42.510 0.263 0.000 2.341 129 c HN 0.564 nan 8.230 nan 0.000 0.516 130 R N 0.388 120.923 120.500 0.059 0.000 2.837 130 R HA 0.625 4.974 4.340 0.015 0.000 0.271 130 R C -1.173 174.979 176.300 -0.247 0.000 0.993 130 R CA -0.490 55.486 56.100 -0.207 0.000 0.931 130 R CB 1.804 31.804 30.300 -0.499 0.000 1.206 130 R HN 0.629 nan 8.270 nan 0.000 0.474 131 T N 2.473 116.787 114.554 -0.401 0.000 2.770 131 T HA 0.411 4.770 4.350 0.015 0.000 0.297 131 T C -0.766 173.550 174.700 -0.639 0.000 0.997 131 T CA -0.324 61.552 62.100 -0.372 0.000 0.949 131 T CB 0.046 68.771 68.868 -0.238 0.000 0.941 131 T HN 0.153 nan 8.240 nan 0.000 0.457 132 F N 4.189 123.537 119.950 -1.004 0.000 2.379 132 F HA 0.733 5.269 4.527 0.015 0.000 0.332 132 F C 0.154 175.209 175.800 -1.242 0.000 1.096 132 F CA -1.315 55.865 58.000 -1.367 0.000 1.105 132 F CB 0.689 38.737 39.000 -1.587 0.000 1.189 132 F HN 0.531 nan 8.300 nan 0.000 0.515 133 F N -0.790 118.811 119.950 -0.582 0.000 2.789 133 F HA 0.780 5.315 4.527 0.014 0.000 0.319 133 F C -2.012 173.606 175.800 -0.302 0.000 1.168 133 F CA -1.899 55.840 58.000 -0.435 0.000 0.934 133 F CB 1.217 39.996 39.000 -0.368 0.000 1.375 133 F HN 0.123 nan 8.300 nan 0.000 0.480 134 L N 2.184 123.478 121.223 0.119 0.000 2.372 134 L HA 0.511 4.859 4.340 0.015 0.000 0.273 134 L C 0.142 177.064 176.870 0.086 0.000 0.989 134 L CA -0.713 54.163 54.840 0.060 0.000 0.841 134 L CB 1.616 43.720 42.059 0.075 0.000 1.225 134 L HN 0.988 nan 8.230 nan 0.000 0.414 135 T N -0.887 113.689 114.554 0.036 0.000 2.715 135 T HA 0.143 4.502 4.350 0.015 0.000 0.320 135 T C 0.494 175.258 174.700 0.106 0.000 1.046 135 T CA -0.182 61.925 62.100 0.011 0.000 0.983 135 T CB 1.144 69.876 68.868 -0.226 0.000 1.183 135 T HN 0.540 nan 8.240 nan 0.000 0.522 136 Q N -0.557 119.346 119.800 0.171 0.000 2.089 136 Q HA 0.258 4.607 4.340 0.015 0.000 0.248 136 Q C 1.092 177.220 176.000 0.214 0.000 0.828 136 Q CA 0.366 56.283 55.803 0.191 0.000 1.102 136 Q CB 0.671 29.506 28.738 0.161 0.000 1.221 136 Q HN 1.236 nan 8.270 nan 0.000 0.455 137 G N 2.000 110.953 108.800 0.254 0.000 2.321 137 G HA2 -0.315 3.654 3.960 0.015 0.000 0.287 137 G HA3 -0.315 3.654 3.960 0.015 0.000 0.287 137 G C 0.187 175.183 174.900 0.160 0.000 1.018 137 G CA 1.059 46.318 45.100 0.264 0.000 0.855 137 G HN 0.514 nan 8.290 nan 0.000 0.507 138 S N -1.873 113.945 115.700 0.196 0.000 2.688 138 S HA 0.861 5.340 4.470 0.015 0.000 0.275 138 S C -0.693 173.892 174.600 -0.025 0.000 1.175 138 S CA -1.116 57.107 58.200 0.039 0.000 0.818 138 S CB 2.281 65.517 63.200 0.060 0.000 1.157 138 S HN 0.760 nan 8.310 nan 0.000 0.482 139 L N 0.661 121.822 121.223 -0.102 0.000 2.333 139 L HA 0.585 4.934 4.340 0.015 0.000 0.263 139 L C -0.648 176.144 176.870 -0.131 0.000 1.014 139 L CA -1.242 53.490 54.840 -0.181 0.000 0.820 139 L CB 1.360 43.256 42.059 -0.272 0.000 1.352 139 L HN 0.612 nan 8.230 nan 0.000 0.421 140 L N 1.296 122.414 121.223 -0.175 0.000 2.467 140 L HA 0.123 4.472 4.340 0.015 0.000 0.270 140 L C 0.668 177.372 176.870 -0.276 0.000 1.205 140 L CA -0.030 54.663 54.840 -0.245 0.000 0.828 140 L CB -0.126 41.764 42.059 -0.282 0.000 1.101 140 L HN 0.762 nan 8.230 nan 0.000 0.479 141 N N 0.935 119.443 118.700 -0.320 0.000 2.756 141 N HA -0.201 4.548 4.740 0.015 0.000 0.248 141 N C -1.070 174.344 175.510 -0.160 0.000 1.062 141 N CA 0.921 53.809 53.050 -0.272 0.000 0.696 141 N CB -0.740 37.501 38.487 -0.410 0.000 0.946 141 N HN 0.856 nan 8.380 nan 0.000 0.548 142 D N -1.268 119.063 120.400 -0.114 0.000 2.655 142 D HA 0.313 4.962 4.640 0.015 0.000 0.229 142 D C 0.996 177.258 176.300 -0.063 0.000 1.229 142 D CA -0.329 53.628 54.000 -0.072 0.000 0.807 142 D CB 0.873 41.650 40.800 -0.039 0.000 1.514 142 D HN 0.173 nan 8.370 nan 0.000 0.444 143 K N 0.793 121.124 120.400 -0.115 0.000 2.211 143 K HA -0.175 4.154 4.320 0.015 0.000 0.204 143 K C 1.020 177.502 176.600 -0.197 0.000 1.047 143 K CA 1.130 57.315 56.287 -0.171 0.000 0.935 143 K CB -0.239 32.106 32.500 -0.258 0.000 0.728 143 K HN 0.426 nan 8.250 nan 0.000 0.452 144 H N 1.264 120.306 119.070 -0.047 0.000 2.524 144 H HA 0.010 4.575 4.556 0.015 0.000 0.282 144 H C 1.813 177.126 175.328 -0.026 0.000 1.016 144 H CA 1.406 57.418 56.048 -0.061 0.000 1.270 144 H CB 0.174 29.884 29.762 -0.086 0.000 1.394 144 H HN 0.491 nan 8.280 nan 0.000 0.568 145 S N -0.063 115.694 115.700 0.095 0.000 2.660 145 S HA -0.074 4.405 4.470 0.015 0.000 0.223 145 S C 1.389 176.091 174.600 0.169 0.000 0.963 145 S CA -0.013 58.264 58.200 0.129 0.000 0.932 145 S CB -0.203 63.057 63.200 0.100 0.000 0.775 145 S HN 0.402 nan 8.310 nan 0.000 0.531 146 N N 2.237 120.999 118.700 0.103 0.000 2.009 146 N HA -0.116 4.633 4.740 0.015 0.000 0.186 146 N C 1.910 177.470 175.510 0.083 0.000 1.105 146 N CA 1.357 54.460 53.050 0.090 0.000 0.907 146 N CB -0.867 37.637 38.487 0.029 0.000 1.046 146 N HN 0.469 nan 8.380 nan 0.000 0.433 147 G N -0.054 108.775 108.800 0.049 0.000 2.621 147 G HA2 -0.232 3.736 3.960 0.015 0.000 0.215 147 G HA3 -0.232 3.736 3.960 0.015 0.000 0.215 147 G C 0.697 175.627 174.900 0.049 0.000 1.127 147 G CA 1.275 46.398 45.100 0.039 0.000 0.747 147 G HN 0.688 nan 8.290 nan 0.000 0.561 148 T N -1.197 113.405 114.554 0.081 0.000 3.590 148 T HA 0.185 4.544 4.350 0.015 0.000 0.215 148 T C 0.907 175.638 174.700 0.052 0.000 0.755 148 T CA 0.601 62.757 62.100 0.093 0.000 3.055 148 T CB -0.185 68.774 68.868 0.153 0.000 1.025 148 T HN 0.099 nan 8.240 nan 0.000 0.418 149 V N 0.432 120.359 119.914 0.022 0.000 3.119 149 V HA 0.041 4.170 4.120 0.015 0.000 0.245 149 V C 2.300 178.389 176.094 -0.009 0.000 1.598 149 V CA 0.179 62.470 62.300 -0.015 0.000 1.116 149 V CB 0.104 31.897 31.823 -0.050 0.000 0.981 149 V HN 0.641 nan 8.190 nan 0.000 0.430 150 K N 1.058 121.459 120.400 0.001 0.000 2.127 150 K HA -0.349 3.980 4.320 0.015 0.000 0.212 150 K C 0.971 177.558 176.600 -0.021 0.000 1.050 150 K CA 2.344 58.626 56.287 -0.009 0.000 0.929 150 K CB -0.169 32.334 32.500 0.005 0.000 0.715 150 K HN 0.452 nan 8.250 nan 0.000 0.457 151 D N -0.676 119.722 120.400 -0.002 0.000 2.109 151 D HA -0.114 4.535 4.640 0.015 0.000 0.231 151 D C -0.282 176.003 176.300 -0.026 0.000 1.132 151 D CA 1.361 55.359 54.000 -0.004 0.000 1.555 151 D CB -0.486 40.297 40.800 -0.028 0.000 1.413 151 D HN 0.380 nan 8.370 nan 0.000 0.668 152 R N 0.426 120.854 120.500 -0.119 0.000 2.686 152 R HA 0.707 5.056 4.340 0.015 0.000 0.283 152 R C -0.444 175.804 176.300 -0.087 0.000 0.978 152 R CA -0.247 55.702 56.100 -0.252 0.000 0.897 152 R CB 2.582 32.435 30.300 -0.745 0.000 1.192 152 R HN 0.222 nan 8.270 nan 0.000 0.457 153 S N 0.268 115.987 115.700 0.033 0.000 2.615 153 S HA 0.399 4.877 4.470 0.015 0.000 0.268 153 S C -2.552 172.100 174.600 0.086 0.000 1.146 153 S CA -0.980 57.294 58.200 0.123 0.000 0.818 153 S CB 2.048 65.486 63.200 0.396 0.000 1.111 153 S HN 0.434 nan 8.310 nan 0.000 0.465 154 P HA 0.228 nan 4.420 nan 0.000 0.245 154 P C 0.777 177.853 177.300 -0.374 0.000 1.206 154 P CA 0.345 63.252 63.100 -0.321 0.000 0.781 154 P CB -0.294 31.099 31.700 -0.511 0.000 0.994 155 F N -0.024 120.008 119.950 0.136 0.000 2.416 155 F HA 0.182 4.717 4.527 0.014 0.000 0.296 155 F C 1.481 177.356 175.800 0.124 0.000 1.099 155 F CA -0.335 57.733 58.000 0.113 0.000 1.427 155 F CB -0.796 38.259 39.000 0.091 0.000 1.079 155 F HN -0.259 nan 8.300 nan 0.000 0.536 156 R N 1.142 121.816 120.500 0.290 0.000 2.480 156 R HA 0.151 4.500 4.340 0.015 0.000 0.303 156 R C -0.443 175.934 176.300 0.128 0.000 0.985 156 R CA 0.580 56.816 56.100 0.227 0.000 1.051 156 R CB 0.026 30.507 30.300 0.302 0.000 0.935 156 R HN -0.086 nan 8.270 nan 0.000 0.410 157 T N 4.376 118.960 114.554 0.050 0.000 2.886 157 T HA 0.354 4.713 4.350 0.015 0.000 0.292 157 T C -1.420 173.145 174.700 -0.225 0.000 1.012 157 T CA -0.784 61.284 62.100 -0.054 0.000 0.982 157 T CB 0.740 69.636 68.868 0.048 0.000 1.018 157 T HN 0.446 nan 8.240 nan 0.000 0.451 158 L N 6.410 127.424 121.223 -0.348 0.000 2.315 158 L HA 0.642 4.991 4.340 0.015 0.000 0.283 158 L C -0.639 175.806 176.870 -0.708 0.000 1.089 158 L CA 0.534 55.117 54.840 -0.427 0.000 0.833 158 L CB -0.257 41.613 42.059 -0.315 0.000 1.170 158 L HN 0.692 nan 8.230 nan 0.000 0.442 159 M N 3.520 122.628 119.600 -0.820 0.000 2.745 159 M HA 0.707 5.195 4.480 0.015 0.000 0.290 159 M C -0.373 174.883 176.300 -1.740 0.000 1.262 159 M CA -0.709 53.962 55.300 -1.048 0.000 0.795 159 M CB 2.431 34.603 32.600 -0.713 0.000 1.758 159 M HN 0.685 nan 8.290 nan 0.000 0.461 160 S N -0.081 114.748 115.700 -1.451 0.000 2.625 160 S HA 0.921 5.400 4.470 0.015 0.000 0.271 160 S C -1.175 173.000 174.600 -0.708 0.000 1.161 160 S CA -0.771 56.522 58.200 -1.511 0.000 0.820 160 S CB 1.961 64.010 63.200 -1.918 0.000 1.137 160 S HN 0.993 nan 8.310 nan 0.000 0.470 161 V N -2.291 117.325 119.914 -0.496 0.000 3.077 161 V HA 0.659 4.788 4.120 0.015 0.000 0.299 161 V C -0.729 175.216 176.094 -0.247 0.000 1.276 161 V CA -1.179 60.981 62.300 -0.234 0.000 0.993 161 V CB 0.916 32.726 31.823 -0.022 0.000 1.076 161 V HN 1.053 nan 8.190 nan 0.000 0.434 162 E N 1.796 121.889 120.200 -0.178 0.000 2.604 162 E HA 0.223 4.582 4.350 0.015 0.000 0.267 162 E C 0.455 176.957 176.600 -0.162 0.000 0.970 162 E CA 0.510 56.825 56.400 -0.142 0.000 0.956 162 E CB 0.703 30.358 29.700 -0.075 0.000 0.939 162 E HN 1.067 nan 8.360 nan 0.000 0.465 163 V N 1.706 121.504 119.914 -0.193 0.000 3.083 163 V HA 0.083 4.212 4.120 0.015 0.000 0.303 163 V C 1.629 177.577 176.094 -0.243 0.000 1.151 163 V CA 0.379 62.509 62.300 -0.282 0.000 1.275 163 V CB -0.068 31.470 31.823 -0.474 0.000 0.950 163 V HN 1.005 nan 8.190 nan 0.000 0.506 164 G N 1.775 110.432 108.800 -0.239 0.000 2.412 164 G HA2 -0.296 3.673 3.960 0.015 0.000 0.252 164 G HA3 -0.296 3.673 3.960 0.015 0.000 0.252 164 G C 0.316 175.153 174.900 -0.104 0.000 1.038 164 G CA 0.728 45.732 45.100 -0.160 0.000 0.628 164 G HN 1.012 nan 8.290 nan 0.000 0.531 165 Q N 1.399 121.138 119.800 -0.101 0.000 2.340 165 Q HA 0.507 4.856 4.340 0.015 0.000 0.249 165 Q C 0.696 176.644 176.000 -0.087 0.000 0.957 165 Q CA 0.223 55.981 55.803 -0.075 0.000 0.882 165 Q CB 0.958 29.658 28.738 -0.063 0.000 1.235 165 Q HN 0.580 nan 8.270 nan 0.000 0.439 166 S N 2.476 118.124 115.700 -0.087 0.000 2.600 166 S HA 0.191 4.670 4.470 0.015 0.000 0.265 166 S C -2.062 172.438 174.600 -0.168 0.000 1.325 166 S CA -1.190 56.935 58.200 -0.125 0.000 1.002 166 S CB 0.324 63.459 63.200 -0.109 0.000 0.921 166 S HN 0.508 nan 8.310 nan 0.000 0.554 167 P HA 0.140 nan 4.420 nan 0.000 0.218 167 P C -0.983 176.209 177.300 -0.180 0.000 1.793 167 P CA -0.423 62.351 63.100 -0.544 0.000 0.941 167 P CB -1.148 29.756 31.700 -1.327 0.000 1.919 168 N N -1.595 117.044 118.700 -0.102 0.000 2.467 168 N HA 0.092 4.841 4.740 0.015 0.000 0.262 168 N C 0.580 176.041 175.510 -0.082 0.000 1.234 168 N CA -0.864 52.099 53.050 -0.145 0.000 0.952 168 N CB 0.443 38.827 38.487 -0.172 0.000 1.158 168 N HN -0.264 nan 8.380 nan 0.000 0.463 169 V N 1.181 120.843 119.914 -0.420 0.000 3.377 169 V HA -0.141 3.987 4.120 0.015 0.000 0.290 169 V C 1.295 177.268 176.094 -0.202 0.000 1.188 169 V CA 0.703 62.777 62.300 -0.377 0.000 1.265 169 V CB -2.270 29.034 31.823 -0.865 0.000 1.011 169 V HN 0.730 nan 8.190 nan 0.000 0.440 170 Q N 0.540 120.408 119.800 0.113 0.000 2.434 170 Q HA -0.295 4.054 4.340 0.015 0.000 0.217 170 Q C 1.152 177.176 176.000 0.040 0.000 1.005 170 Q CA 1.074 56.916 55.803 0.066 0.000 0.982 170 Q CB -0.494 28.263 28.738 0.032 0.000 0.941 170 Q HN 0.829 nan 8.270 nan 0.000 0.483 171 A N 1.427 124.300 122.820 0.088 0.000 2.462 171 A HA 0.227 4.556 4.320 0.015 0.000 0.243 171 A C 0.141 177.709 177.584 -0.027 0.000 1.076 171 A CA -0.077 52.000 52.037 0.065 0.000 0.773 171 A CB 0.324 19.438 19.000 0.191 0.000 1.010 171 A HN 0.297 nan 8.150 nan 0.000 0.493 172 R N 2.635 123.032 120.500 -0.172 0.000 2.343 172 R HA 0.405 4.754 4.340 0.015 0.000 0.320 172 R C -1.183 174.965 176.300 -0.254 0.000 0.956 172 R CA -0.543 55.442 56.100 -0.191 0.000 0.836 172 R CB 0.561 30.687 30.300 -0.290 0.000 1.151 172 R HN 0.663 nan 8.270 nan 0.000 0.450 173 F N 4.598 124.419 119.950 -0.214 0.000 2.504 173 F HA 0.077 4.611 4.527 0.011 0.000 0.369 173 F C 0.648 176.276 175.800 -0.287 0.000 1.082 173 F CA 0.418 58.276 58.000 -0.236 0.000 1.216 173 F CB 0.937 39.841 39.000 -0.160 0.000 1.108 173 F HN 0.675 nan 8.300 nan 0.000 0.554 174 E N 4.471 124.001 120.200 -1.117 0.000 2.121 174 E HA 0.392 4.751 4.350 0.015 0.000 0.194 174 E C 0.066 176.128 176.600 -0.895 0.000 0.940 174 E CA 0.683 56.628 56.400 -0.757 0.000 0.884 174 E CB 0.006 29.357 29.700 -0.583 0.000 0.874 174 E HN 0.614 nan 8.360 nan 0.000 0.471 175 A N 0.012 122.152 122.820 -1.134 0.000 2.511 175 A HA 0.470 4.799 4.320 0.015 0.000 0.293 175 A C -1.380 176.076 177.584 -0.213 0.000 1.098 175 A CA -0.609 51.177 52.037 -0.417 0.000 0.643 175 A CB 0.903 19.852 19.000 -0.085 0.000 1.302 175 A HN -0.064 nan 8.150 nan 0.000 0.446 176 V N 0.905 120.906 119.914 0.145 0.000 2.368 176 V HA 0.630 4.759 4.120 0.015 0.000 0.266 176 V C 0.459 176.494 176.094 -0.098 0.000 1.045 176 V CA 0.899 63.244 62.300 0.076 0.000 0.899 176 V CB 0.025 31.919 31.823 0.119 0.000 1.006 176 V HN 1.816 nan 8.190 nan 0.000 0.470 177 A N 5.264 127.994 122.820 -0.150 0.000 2.597 177 A HA 0.695 5.023 4.320 0.015 0.000 0.292 177 A C -0.609 176.903 177.584 -0.119 0.000 1.057 177 A CA -0.712 51.144 52.037 -0.301 0.000 0.674 177 A CB 1.252 20.092 19.000 -0.266 0.000 1.278 177 A HN 0.915 nan 8.150 nan 0.000 0.416 178 W N 0.667 121.986 121.300 0.032 0.000 2.599 178 W HA 0.590 5.259 4.660 0.016 0.000 0.396 178 W C -0.037 176.515 176.519 0.055 0.000 0.944 178 W CA 0.157 57.528 57.345 0.042 0.000 2.042 178 W CB 0.364 29.850 29.460 0.043 0.000 1.184 178 W HN 1.006 nan 8.180 nan 0.000 0.604 179 S N 0.992 116.776 115.700 0.140 0.000 2.388 179 S HA 0.535 5.014 4.470 0.015 0.000 0.279 179 S C -0.953 173.654 174.600 0.012 0.000 0.987 179 S CA 0.029 58.325 58.200 0.160 0.000 0.993 179 S CB -0.084 63.293 63.200 0.295 0.000 1.207 179 S HN 0.358 nan 8.310 nan 0.000 0.425 180 A N 2.621 125.487 122.820 0.076 0.000 2.437 180 A HA 1.026 5.355 4.320 0.015 0.000 0.288 180 A C 0.001 177.602 177.584 0.028 0.000 1.201 180 A CA -0.423 51.638 52.037 0.040 0.000 0.795 180 A CB 1.759 20.790 19.000 0.050 0.000 1.359 180 A HN 1.200 nan 8.150 nan 0.000 0.435 181 T N -2.019 112.493 114.554 -0.070 0.000 2.802 181 T HA 0.752 5.111 4.350 0.015 0.000 0.311 181 T C -1.372 173.187 174.700 -0.235 0.000 1.405 181 T CA 0.375 62.300 62.100 -0.291 0.000 1.016 181 T CB 1.350 70.061 68.868 -0.262 0.000 1.352 181 T HN 2.503 nan 8.240 nan 0.000 0.498 182 A N 0.687 123.310 122.820 -0.328 0.000 2.608 182 A HA 0.845 5.174 4.320 0.015 0.000 0.292 182 A C -0.855 176.674 177.584 -0.092 0.000 1.066 182 A CA -0.273 51.599 52.037 -0.274 0.000 0.676 182 A CB 0.442 19.033 19.000 -0.682 0.000 1.277 182 A HN 2.248 nan 8.150 nan 0.000 0.413 183 c N -0.579 118.135 118.600 0.190 0.000 3.289 183 c HA 0.806 5.385 4.570 0.015 0.000 0.354 183 c C -0.837 173.398 174.090 0.242 0.000 1.201 183 c CA -0.740 55.781 56.329 0.319 0.000 1.199 183 c CB 0.375 42.968 42.510 0.138 0.000 1.511 183 c HN 1.366 nan 8.230 nan 0.000 0.506 184 H N 0.142 119.024 119.070 -0.314 0.000 2.569 184 H HA 0.639 5.200 4.556 0.009 0.000 0.357 184 H C -0.231 174.932 175.328 -0.275 0.000 1.153 184 H CA -0.174 55.477 56.048 -0.661 0.000 1.193 184 H CB 1.656 30.384 29.762 -1.724 0.000 1.602 184 H HN 0.862 nan 8.280 nan 0.000 0.523 185 D N 2.263 122.764 120.400 0.169 0.000 2.643 185 D HA 0.208 4.857 4.640 0.015 0.000 0.244 185 D C 1.321 177.753 176.300 0.220 0.000 1.257 185 D CA 0.307 54.365 54.000 0.098 0.000 0.831 185 D CB 0.651 41.412 40.800 -0.065 0.000 1.043 185 D HN 0.885 nan 8.370 nan 0.000 0.488 186 G N 0.580 109.531 108.800 0.250 0.000 2.358 186 G HA2 -0.392 3.577 3.960 0.015 0.000 0.224 186 G HA3 -0.392 3.577 3.960 0.015 0.000 0.224 186 G C 1.151 176.178 174.900 0.212 0.000 1.073 186 G CA 0.406 45.568 45.100 0.104 0.000 0.635 186 G HN 0.422 nan 8.290 nan 0.000 0.509 187 K N -0.010 120.648 120.400 0.430 0.000 2.216 187 K HA 0.330 4.659 4.320 0.015 0.000 0.207 187 K C 0.895 177.657 176.600 0.270 0.000 1.041 187 K CA 0.838 57.317 56.287 0.319 0.000 0.966 187 K CB 0.308 32.939 32.500 0.218 0.000 0.955 187 K HN 0.355 nan 8.250 nan 0.000 0.468 188 K N -0.592 119.662 120.400 -0.244 0.000 2.439 188 K HA 0.301 4.630 4.320 0.015 0.000 0.260 188 K C -1.402 174.365 176.600 -1.389 0.000 1.032 188 K CA -0.846 54.958 56.287 -0.806 0.000 0.882 188 K CB 1.406 33.424 32.500 -0.802 0.000 1.420 188 K HN -0.102 nan 8.250 nan 0.000 0.455 189 W N 1.646 122.469 121.300 -0.795 0.000 2.375 189 W HA 0.461 5.123 4.660 0.003 0.000 0.336 189 W C -0.059 176.387 176.519 -0.122 0.000 1.160 189 W CA -0.432 56.685 57.345 -0.380 0.000 1.266 189 W CB 1.024 30.426 29.460 -0.096 0.000 1.195 189 W HN 0.206 nan 8.180 nan 0.000 0.599 190 M N 3.587 123.382 119.600 0.325 0.000 2.197 190 M HA 0.402 4.890 4.480 0.015 0.000 0.301 190 M C -0.700 175.666 176.300 0.109 0.000 0.987 190 M CA -0.282 55.176 55.300 0.263 0.000 0.921 190 M CB 1.172 33.867 32.600 0.159 0.000 1.569 190 M HN 0.496 nan 8.290 nan 0.000 0.431 191 T N 1.621 116.228 114.554 0.088 0.000 2.924 191 T HA 0.803 5.162 4.350 0.015 0.000 0.291 191 T C -0.959 173.715 174.700 -0.042 0.000 1.045 191 T CA -0.723 61.377 62.100 -0.001 0.000 1.015 191 T CB 1.905 70.786 68.868 0.022 0.000 1.103 191 T HN 0.462 nan 8.240 nan 0.000 0.496 192 V N 1.338 121.175 119.914 -0.128 0.000 2.462 192 V HA 0.714 4.843 4.120 0.015 0.000 0.288 192 V C 0.458 176.498 176.094 -0.090 0.000 1.020 192 V CA -0.780 61.434 62.300 -0.143 0.000 0.857 192 V CB 1.325 32.958 31.823 -0.316 0.000 1.013 192 V HN 1.298 nan 8.190 nan 0.000 0.431 193 G N 3.229 111.999 108.800 -0.050 0.000 2.370 193 G HA2 0.594 4.563 3.960 0.015 0.000 0.317 193 G HA3 0.594 4.563 3.960 0.015 0.000 0.317 193 G C -0.836 173.929 174.900 -0.224 0.000 1.162 193 G CA -0.490 44.538 45.100 -0.120 0.000 0.922 193 G HN 0.490 nan 8.290 nan 0.000 0.454 194 V N 2.024 121.710 119.914 -0.380 0.000 2.439 194 V HA 0.775 4.903 4.120 0.015 0.000 0.282 194 V C 0.556 175.887 176.094 -1.272 0.000 1.039 194 V CA -0.090 61.843 62.300 -0.611 0.000 0.913 194 V CB 1.339 32.838 31.823 -0.541 0.000 0.983 194 V HN 0.877 nan 8.190 nan 0.000 0.460 195 T N 2.580 116.565 114.554 -0.947 0.000 2.739 195 T HA 0.761 5.120 4.350 0.015 0.000 0.303 195 T C -0.368 174.326 174.700 -0.009 0.000 1.389 195 T CA 0.639 62.225 62.100 -0.858 0.000 1.001 195 T CB 1.533 70.133 68.868 -0.448 0.000 1.436 195 T HN 1.727 nan 8.240 nan 0.000 0.500 196 G N 1.733 110.768 108.800 0.391 0.000 2.422 196 G HA2 0.140 4.108 3.960 0.015 0.000 0.607 196 G HA3 0.140 4.108 3.960 0.015 0.000 0.607 196 G C -3.018 172.081 174.900 0.331 0.000 1.270 196 G CA -0.328 44.940 45.100 0.280 0.000 0.992 196 G HN 0.770 nan 8.290 nan 0.000 0.499 197 P HA 0.261 nan 4.420 nan 0.000 0.270 197 P C -0.132 177.233 177.300 0.108 0.000 1.223 197 P CA 0.451 63.609 63.100 0.097 0.000 0.785 197 P CB 0.548 32.284 31.700 0.060 0.000 0.923 198 D N -0.293 120.113 120.400 0.011 0.000 2.234 198 D HA -0.105 4.544 4.640 0.015 0.000 0.205 198 D C 1.747 178.048 176.300 0.003 0.000 0.962 198 D CA 1.337 55.323 54.000 -0.023 0.000 0.855 198 D CB -0.266 40.467 40.800 -0.111 0.000 0.951 198 D HN 0.387 nan 8.370 nan 0.000 0.500 199 S N -0.679 115.023 115.700 0.003 0.000 2.575 199 S HA 0.152 4.630 4.470 0.015 0.000 0.215 199 S C 1.005 175.614 174.600 0.016 0.000 0.966 199 S CA -0.154 58.044 58.200 -0.003 0.000 0.911 199 S CB 0.157 63.351 63.200 -0.009 0.000 0.780 199 S HN 0.074 nan 8.310 nan 0.000 0.514 200 K N 0.523 120.951 120.400 0.046 0.000 2.646 200 K HA 0.341 4.670 4.320 0.015 0.000 0.177 200 K C 0.111 176.765 176.600 0.090 0.000 1.222 200 K CA 0.088 56.410 56.287 0.058 0.000 1.138 200 K CB 0.858 33.387 32.500 0.048 0.000 0.955 200 K HN 0.325 nan 8.250 nan 0.000 0.524 201 A N 1.185 124.088 122.820 0.138 0.000 2.577 201 A HA 0.188 4.517 4.320 0.015 0.000 0.233 201 A C 0.128 177.773 177.584 0.101 0.000 1.076 201 A CA 0.418 52.571 52.037 0.194 0.000 0.767 201 A CB 0.470 19.704 19.000 0.391 0.000 1.017 201 A HN 0.078 nan 8.150 nan 0.000 0.511 202 V N 0.102 120.040 119.914 0.040 0.000 3.007 202 V HA 0.689 4.818 4.120 0.015 0.000 0.311 202 V C -0.029 176.030 176.094 -0.057 0.000 1.120 202 V CA 0.035 62.344 62.300 0.015 0.000 0.980 202 V CB 2.093 33.928 31.823 0.019 0.000 1.033 202 V HN 1.599 nan 8.190 nan 0.000 0.429 203 A N 4.813 127.619 122.820 -0.022 0.000 2.271 203 A HA 0.764 5.092 4.320 0.015 0.000 0.317 203 A C -0.893 176.661 177.584 -0.050 0.000 1.245 203 A CA -0.433 51.573 52.037 -0.052 0.000 0.857 203 A CB 1.168 20.172 19.000 0.006 0.000 1.175 203 A HN 0.852 nan 8.150 nan 0.000 0.512 204 V N 4.909 124.768 119.914 -0.092 0.000 2.364 204 V HA 0.261 4.389 4.120 0.015 0.000 0.272 204 V C 0.123 176.097 176.094 -0.199 0.000 1.036 204 V CA -0.106 62.101 62.300 -0.155 0.000 0.880 204 V CB 0.738 32.457 31.823 -0.173 0.000 0.991 204 V HN 0.744 nan 8.190 nan 0.000 0.460 205 I N 5.425 125.881 120.570 -0.190 0.000 2.396 205 I HA 0.408 4.587 4.170 0.015 0.000 0.292 205 I C 0.150 176.137 176.117 -0.216 0.000 0.999 205 I CA -0.275 60.935 61.300 -0.149 0.000 1.310 205 I CB 0.653 38.612 38.000 -0.068 0.000 1.404 205 I HN 0.584 nan 8.210 nan 0.000 0.496 206 H N 5.282 124.353 119.070 0.001 0.000 2.731 206 H HA 0.438 5.003 4.556 0.016 0.000 0.368 206 H C -1.641 173.782 175.328 0.159 0.000 1.168 206 H CA -0.613 55.474 56.048 0.065 0.000 1.181 206 H CB 2.768 32.557 29.762 0.045 0.000 1.743 206 H HN 0.542 nan 8.280 nan 0.000 0.547 207 Y N -0.728 119.658 120.300 0.143 0.000 2.275 207 Y HA 0.307 4.871 4.550 0.022 0.000 0.319 207 Y C 0.245 176.190 175.900 0.075 0.000 1.204 207 Y CA 0.317 58.463 58.100 0.077 0.000 1.136 207 Y CB 0.729 39.209 38.460 0.034 0.000 1.228 207 Y HN 0.960 nan 8.280 nan 0.000 0.413 208 G N 3.100 111.709 108.800 -0.318 0.000 2.171 208 G HA2 0.113 4.082 3.960 0.015 0.000 0.238 208 G HA3 0.113 4.082 3.960 0.015 0.000 0.238 208 G C 0.917 175.784 174.900 -0.056 0.000 1.039 208 G CA 0.692 45.641 45.100 -0.252 0.000 0.759 208 G HN 2.158 nan 8.290 nan 0.000 0.501 209 G N -3.091 105.707 108.800 -0.003 0.000 2.157 209 G HA2 0.218 4.186 3.960 0.015 0.000 0.248 209 G HA3 0.218 4.186 3.960 0.015 0.000 0.248 209 G C 0.819 175.765 174.900 0.076 0.000 0.979 209 G CA 1.300 46.412 45.100 0.020 0.000 0.650 209 G HN 2.499 nan 8.290 nan 0.000 0.529 210 V N -3.976 116.038 119.914 0.168 0.000 3.147 210 V HA 0.871 5.000 4.120 0.015 0.000 0.299 210 V C -2.754 173.572 176.094 0.385 0.000 1.302 210 V CA -1.968 60.496 62.300 0.273 0.000 1.015 210 V CB 2.435 34.342 31.823 0.141 0.000 1.086 210 V HN 0.188 nan 8.190 nan 0.000 0.437 211 P HA 0.289 nan 4.420 nan 0.000 0.276 211 P C 0.219 177.493 177.300 -0.045 0.000 1.230 211 P CA 0.544 63.503 63.100 -0.234 0.000 0.776 211 P CB 1.581 33.005 31.700 -0.459 0.000 0.888 212 T N -1.208 113.326 114.554 -0.034 0.000 3.019 212 T HA 0.197 4.555 4.350 0.015 0.000 0.247 212 T C 0.245 174.937 174.700 -0.012 0.000 0.992 212 T CA 0.370 62.478 62.100 0.013 0.000 1.036 212 T CB 0.069 68.975 68.868 0.063 0.000 1.063 212 T HN 0.340 nan 8.240 nan 0.000 0.476 213 D N -0.367 120.015 120.400 -0.030 0.000 2.552 213 D HA 0.678 5.326 4.640 0.015 0.000 0.239 213 D C -1.488 174.802 176.300 -0.016 0.000 1.139 213 D CA -0.589 53.406 54.000 -0.008 0.000 0.914 213 D CB 2.728 43.542 40.800 0.024 0.000 1.461 213 D HN 0.067 nan 8.370 nan 0.000 0.462 214 V N 0.688 120.610 119.914 0.013 0.000 3.102 214 V HA 0.684 4.813 4.120 0.015 0.000 0.312 214 V C -0.735 175.402 176.094 0.071 0.000 1.135 214 V CA -0.683 61.630 62.300 0.021 0.000 1.022 214 V CB 2.384 34.209 31.823 0.003 0.000 1.056 214 V HN 0.451 nan 8.190 nan 0.000 0.436 215 V N 2.710 122.676 119.914 0.086 0.000 2.532 215 V HA 0.437 4.566 4.120 0.015 0.000 0.294 215 V C -0.357 175.824 176.094 0.145 0.000 1.036 215 V CA -0.933 61.449 62.300 0.137 0.000 0.876 215 V CB 1.707 33.625 31.823 0.159 0.000 1.012 215 V HN 0.829 nan 8.190 nan 0.000 0.432 216 N N 1.669 120.463 118.700 0.156 0.000 2.513 216 N HA 0.232 4.981 4.740 0.015 0.000 0.274 216 N C 0.358 176.014 175.510 0.243 0.000 1.189 216 N CA -0.033 53.109 53.050 0.154 0.000 0.975 216 N CB 1.717 40.276 38.487 0.120 0.000 1.157 216 N HN 0.708 nan 8.380 nan 0.000 0.465 217 S N 0.790 116.594 115.700 0.172 0.000 2.552 217 S HA -0.040 4.439 4.470 0.015 0.000 0.289 217 S C 0.583 175.308 174.600 0.209 0.000 1.304 217 S CA -0.106 58.170 58.200 0.127 0.000 1.063 217 S CB 0.011 63.228 63.200 0.029 0.000 0.848 217 S HN 0.669 nan 8.310 nan 0.000 0.499 218 W N 3.611 124.936 121.300 0.041 0.000 2.991 218 W HA 0.713 5.381 4.660 0.014 0.000 0.391 218 W C 0.309 176.834 176.519 0.010 0.000 1.054 218 W CA -0.190 57.171 57.345 0.027 0.000 1.856 218 W CB -0.268 29.210 29.460 0.030 0.000 1.132 218 W HN 0.679 nan 8.180 nan 0.000 0.601 219 A N 0.665 123.343 122.820 -0.238 0.000 2.554 219 A HA 0.530 4.859 4.320 0.015 0.000 0.266 219 A C 1.242 178.733 177.584 -0.155 0.000 0.938 219 A CA 0.005 51.916 52.037 -0.211 0.000 1.045 219 A CB -0.687 18.087 19.000 -0.378 0.000 1.198 219 A HN 0.802 nan 8.150 nan 0.000 0.528 220 G N 0.514 109.252 108.800 -0.104 0.000 2.247 220 G HA2 -0.005 3.964 3.960 0.015 0.000 0.265 220 G HA3 -0.005 3.964 3.960 0.015 0.000 0.265 220 G C -0.259 174.592 174.900 -0.082 0.000 0.861 220 G CA 1.151 46.213 45.100 -0.062 0.000 1.289 220 G HN 0.996 nan 8.290 nan 0.000 0.403 221 D N 0.219 120.558 120.400 -0.102 0.000 2.732 221 D HA 0.155 4.803 4.640 0.015 0.000 0.203 221 D C 0.519 176.763 176.300 -0.093 0.000 1.342 221 D CA -0.306 53.636 54.000 -0.096 0.000 1.190 221 D CB -0.856 39.876 40.800 -0.114 0.000 1.406 221 D HN 1.105 nan 8.370 nan 0.000 0.597 222 I N 1.278 121.824 120.570 -0.039 0.000 7.623 222 I HA -0.303 3.876 4.170 0.015 0.000 0.126 222 I C -0.231 175.914 176.117 0.047 0.000 1.671 222 I CA 0.210 61.525 61.300 0.026 0.000 2.292 222 I CB -0.255 37.730 38.000 -0.025 0.000 3.366 222 I HN 0.372 nan 8.210 nan 0.000 0.240 223 L N 8.494 129.798 121.223 0.134 0.000 2.399 223 L HA 0.355 4.704 4.340 0.015 0.000 0.257 223 L C 1.134 178.090 176.870 0.143 0.000 1.236 223 L CA 0.155 55.006 54.840 0.020 0.000 1.144 223 L CB -0.193 41.877 42.059 0.019 0.000 1.379 223 L HN 0.486 nan 8.230 nan 0.000 0.414 224 R N 0.853 121.447 120.500 0.156 0.000 2.517 224 R HA 0.748 5.097 4.340 0.015 0.000 0.250 224 R C -0.100 176.298 176.300 0.163 0.000 1.213 224 R CA -0.551 55.677 56.100 0.214 0.000 1.146 224 R CB 0.545 30.988 30.300 0.239 0.000 1.279 224 R HN 0.397 nan 8.270 nan 0.000 0.597 225 T N -2.586 112.072 114.554 0.173 0.000 2.630 225 T HA 0.062 4.421 4.350 0.015 0.000 0.300 225 T C 0.636 175.428 174.700 0.153 0.000 1.261 225 T CA -0.538 61.664 62.100 0.170 0.000 1.060 225 T CB 1.084 70.062 68.868 0.183 0.000 1.670 225 T HN 0.642 nan 8.240 nan 0.000 0.473 226 Q N 0.446 120.323 119.800 0.128 0.000 2.096 226 Q HA -0.139 4.209 4.340 0.015 0.000 0.208 226 Q C -0.128 175.909 176.000 0.062 0.000 0.993 226 Q CA 1.845 57.691 55.803 0.071 0.000 0.862 226 Q CB -0.190 28.550 28.738 0.004 0.000 0.915 226 Q HN 0.694 nan 8.270 nan 0.000 0.416 227 E N -0.285 119.927 120.200 0.019 0.000 2.637 227 E HA -0.131 4.227 4.350 0.015 0.000 0.265 227 E C -0.594 175.950 176.600 -0.093 0.000 1.073 227 E CA 0.911 57.387 56.400 0.127 0.000 0.778 227 E CB -1.665 28.237 29.700 0.336 0.000 1.362 227 E HN 0.221 nan 8.360 nan 0.000 0.413 228 S N -1.278 114.022 115.700 -0.666 0.000 2.615 228 S HA 0.328 4.807 4.470 0.015 0.000 0.268 228 S C -0.950 173.088 174.600 -0.937 0.000 1.146 228 S CA 0.086 57.765 58.200 -0.867 0.000 0.818 228 S CB 1.874 65.060 63.200 -0.023 0.000 1.111 228 S HN 0.180 nan 8.310 nan 0.000 0.465 229 S N 1.958 117.334 115.700 -0.538 0.000 2.555 229 S HA 0.186 4.665 4.470 0.015 0.000 0.293 229 S C 0.957 175.534 174.600 -0.038 0.000 1.248 229 S CA -0.174 57.907 58.200 -0.199 0.000 1.096 229 S CB -1.730 61.558 63.200 0.147 0.000 0.881 229 S HN 0.803 nan 8.310 nan 0.000 0.498 230 c N 4.310 122.877 118.600 -0.055 0.000 2.827 230 c HA 0.711 5.290 4.570 0.015 0.000 0.287 230 c C 0.684 174.857 174.090 0.139 0.000 1.497 230 c CA -0.798 55.573 56.329 0.070 0.000 2.161 230 c CB -0.899 41.630 42.510 0.031 0.000 2.120 230 c HN 0.766 nan 8.230 nan 0.000 0.676 231 T N -0.099 114.572 114.554 0.195 0.000 2.928 231 T HA 0.508 4.867 4.350 0.015 0.000 0.296 231 T C -0.865 173.979 174.700 0.240 0.000 1.000 231 T CA -0.185 62.023 62.100 0.180 0.000 0.989 231 T CB 0.851 69.781 68.868 0.102 0.000 1.005 231 T HN 0.892 nan 8.240 nan 0.000 0.442 232 c N 3.940 122.644 118.600 0.174 0.000 2.379 232 c HA 0.729 5.307 4.570 0.015 0.000 0.323 232 c C -0.108 174.054 174.090 0.120 0.000 1.262 232 c CA -0.910 55.514 56.329 0.158 0.000 1.581 232 c CB -0.474 42.071 42.510 0.058 0.000 2.221 232 c HN 0.812 nan 8.230 nan 0.000 0.497 233 I N 3.085 123.754 120.570 0.165 0.000 2.468 233 I HA 0.250 4.429 4.170 0.015 0.000 0.285 233 I C -0.021 176.132 176.117 0.061 0.000 1.039 233 I CA -0.105 61.258 61.300 0.105 0.000 1.074 233 I CB 1.503 39.562 38.000 0.099 0.000 1.228 233 I HN 0.828 nan 8.210 nan 0.000 0.436 234 Q N 4.256 124.059 119.800 0.005 0.000 2.457 234 Q HA -0.270 4.078 4.340 0.015 0.000 0.283 234 Q C 1.044 176.939 176.000 -0.175 0.000 1.234 234 Q CA 0.836 56.632 55.803 -0.011 0.000 0.877 234 Q CB -1.302 27.466 28.738 0.050 0.000 1.250 234 Q HN 1.269 nan 8.270 nan 0.000 0.481 235 G N -0.911 107.581 108.800 -0.513 0.000 2.279 235 G HA2 -0.234 3.735 3.960 0.015 0.000 0.223 235 G HA3 -0.234 3.735 3.960 0.015 0.000 0.223 235 G C -0.218 174.359 174.900 -0.538 0.000 1.015 235 G CA 0.011 44.403 45.100 -1.180 0.000 0.621 235 G HN 0.361 nan 8.290 nan 0.000 0.506 236 D N 1.043 121.299 120.400 -0.240 0.000 2.274 236 D HA 0.559 5.208 4.640 0.015 0.000 0.239 236 D C 0.004 176.252 176.300 -0.086 0.000 1.104 236 D CA -0.002 53.870 54.000 -0.214 0.000 0.840 236 D CB 1.099 41.725 40.800 -0.290 0.000 1.100 236 D HN 0.266 nan 8.370 nan 0.000 0.477 237 c N 4.315 122.870 118.600 -0.075 0.000 2.303 237 c HA 0.484 5.063 4.570 0.015 0.000 0.326 237 c C -0.507 173.785 174.090 0.336 0.000 1.285 237 c CA -0.861 55.570 56.329 0.170 0.000 1.675 237 c CB -0.805 41.743 42.510 0.063 0.000 2.289 237 c HN 0.408 nan 8.230 nan 0.000 0.512 238 Y N 1.268 121.743 120.300 0.290 0.000 2.524 238 Y HA 0.773 5.331 4.550 0.014 0.000 0.344 238 Y C -0.094 176.125 175.900 0.533 0.000 1.012 238 Y CA -1.625 56.712 58.100 0.395 0.000 1.068 238 Y CB 0.597 39.146 38.460 0.149 0.000 1.249 238 Y HN 0.971 nan 8.280 nan 0.000 0.468 239 W N -0.727 120.708 121.300 0.225 0.000 2.940 239 W HA 0.864 5.535 4.660 0.018 0.000 0.394 239 W C -2.544 174.068 176.519 0.156 0.000 1.155 239 W CA -1.320 56.101 57.345 0.127 0.000 1.165 239 W CB 0.694 30.185 29.460 0.052 0.000 1.492 239 W HN 0.350 nan 8.180 nan 0.000 0.593 240 V N 2.262 122.280 119.914 0.174 0.000 2.823 240 V HA 0.620 4.749 4.120 0.015 0.000 0.312 240 V C -0.191 175.975 176.094 0.119 0.000 1.072 240 V CA -1.065 61.276 62.300 0.068 0.000 0.937 240 V CB 1.671 33.527 31.823 0.055 0.000 1.013 240 V HN 0.652 nan 8.190 nan 0.000 0.430 241 M N 2.234 121.939 119.600 0.175 0.000 2.550 241 M HA 0.601 5.090 4.480 0.015 0.000 0.292 241 M C -1.094 175.418 176.300 0.353 0.000 1.221 241 M CA -0.446 55.010 55.300 0.260 0.000 0.873 241 M CB 2.849 35.614 32.600 0.274 0.000 1.727 241 M HN 0.550 nan 8.290 nan 0.000 0.459 242 T N 0.515 115.189 114.554 0.200 0.000 2.928 242 T HA 0.355 4.714 4.350 0.015 0.000 0.296 242 T C -1.581 173.016 174.700 -0.172 0.000 1.000 242 T CA -0.603 61.542 62.100 0.076 0.000 0.989 242 T CB 1.564 70.501 68.868 0.114 0.000 1.005 242 T HN 0.523 nan 8.240 nan 0.000 0.442 243 D N 1.756 121.893 120.400 -0.437 0.000 2.471 243 D HA 0.674 5.323 4.640 0.015 0.000 0.245 243 D C 0.069 176.148 176.300 -0.369 0.000 1.116 243 D CA 0.202 53.863 54.000 -0.565 0.000 0.853 243 D CB 1.208 41.287 40.800 -1.202 0.000 1.123 243 D HN 0.890 nan 8.370 nan 0.000 0.540 244 G N 3.114 111.789 108.800 -0.208 0.000 2.323 244 G HA2 0.235 4.204 3.960 0.015 0.000 0.291 244 G HA3 0.235 4.204 3.960 0.015 0.000 0.291 244 G C -3.073 171.788 174.900 -0.066 0.000 1.278 244 G CA -0.824 44.188 45.100 -0.146 0.000 0.860 244 G HN 0.291 nan 8.290 nan 0.000 0.504 245 P HA 0.425 nan 4.420 nan 0.000 0.274 245 P C 0.650 177.955 177.300 0.008 0.000 1.246 245 P CA 0.640 63.705 63.100 -0.059 0.000 0.795 245 P CB 1.671 33.293 31.700 -0.130 0.000 1.006 246 A N 1.692 124.517 122.820 0.009 0.000 2.167 246 A HA -0.047 4.282 4.320 0.015 0.000 0.214 246 A C 1.274 178.826 177.584 -0.054 0.000 1.151 246 A CA 0.697 52.769 52.037 0.059 0.000 0.735 246 A CB -0.669 18.387 19.000 0.093 0.000 0.802 246 A HN 0.635 nan 8.150 nan 0.000 0.467 247 N N -0.077 118.541 118.700 -0.137 0.000 1.968 247 N HA 0.117 4.866 4.740 0.015 0.000 0.151 247 N C -0.030 175.092 175.510 -0.646 0.000 1.344 247 N CA -0.640 52.288 53.050 -0.203 0.000 1.057 247 N CB -0.563 37.874 38.487 -0.083 0.000 1.232 247 N HN 0.203 nan 8.380 nan 0.000 0.355 248 R N 0.947 120.938 120.500 -0.847 0.000 2.709 248 R HA -0.102 4.247 4.340 0.015 0.000 0.272 248 R C 0.597 175.936 176.300 -1.601 0.000 0.977 248 R CA 0.134 55.261 56.100 -1.620 0.000 1.105 248 R CB -0.092 29.804 30.300 -0.674 0.000 0.956 248 R HN 0.451 nan 8.270 nan 0.000 0.437 249 Q N 0.075 118.607 119.800 -2.114 0.000 2.437 249 Q HA -0.049 4.300 4.340 0.015 0.000 0.363 249 Q C -0.425 175.415 176.000 -0.267 0.000 1.206 249 Q CA 1.183 56.516 55.803 -0.784 0.000 1.070 249 Q CB 0.654 29.220 28.738 -0.287 0.000 1.208 249 Q HN 0.673 nan 8.270 nan 0.000 0.423 250 A N 3.266 126.076 122.820 -0.018 0.000 2.507 250 A HA 0.627 4.956 4.320 0.015 0.000 0.284 250 A C -1.221 176.005 177.584 -0.596 0.000 1.281 250 A CA -0.514 51.397 52.037 -0.210 0.000 0.744 250 A CB 1.388 20.341 19.000 -0.078 0.000 1.332 250 A HN 0.654 nan 8.150 nan 0.000 0.454 251 Q N -0.179 119.224 119.800 -0.662 0.000 2.330 251 Q HA 0.600 4.948 4.340 0.015 0.000 0.269 251 Q C -1.908 173.752 176.000 -0.567 0.000 1.022 251 Q CA -0.286 55.156 55.803 -0.601 0.000 0.796 251 Q CB 1.624 30.301 28.738 -0.102 0.000 1.271 251 Q HN 0.645 nan 8.270 nan 0.000 0.450 252 Y N 0.519 120.942 120.300 0.205 0.000 2.602 252 Y HA 0.786 5.344 4.550 0.014 0.000 0.330 252 Y C -0.076 175.931 175.900 0.178 0.000 1.114 252 Y CA -1.201 57.008 58.100 0.183 0.000 1.182 252 Y CB 1.538 40.000 38.460 0.003 0.000 1.305 252 Y HN 0.363 nan 8.280 nan 0.000 0.502 253 R N 0.621 121.274 120.500 0.255 0.000 2.644 253 R HA 0.494 4.842 4.340 0.015 0.000 0.257 253 R C -1.762 174.498 176.300 -0.066 0.000 1.082 253 R CA -0.680 55.398 56.100 -0.037 0.000 0.927 253 R CB 2.137 32.261 30.300 -0.294 0.000 1.258 253 R HN 0.630 nan 8.270 nan 0.000 0.459 254 I N 1.454 121.861 120.570 -0.271 0.000 2.797 254 I HA 0.429 4.608 4.170 0.015 0.000 0.310 254 I C -0.861 174.945 176.117 -0.517 0.000 0.990 254 I CA -0.666 60.496 61.300 -0.231 0.000 1.228 254 I CB 0.820 38.713 38.000 -0.178 0.000 1.406 254 I HN 0.425 nan 8.210 nan 0.000 0.534 255 Y N 2.359 122.308 120.300 -0.585 0.000 2.396 255 Y HA 0.392 4.951 4.550 0.015 0.000 0.332 255 Y C -0.391 175.179 175.900 -0.551 0.000 1.034 255 Y CA -0.898 56.664 58.100 -0.897 0.000 1.057 255 Y CB 1.789 38.974 38.460 -2.124 0.000 1.220 255 Y HN 0.337 nan 8.280 nan 0.000 0.440 256 K N 2.568 122.824 120.400 -0.240 0.000 2.345 256 K HA 0.953 5.282 4.320 0.015 0.000 0.255 256 K C -1.587 174.968 176.600 -0.075 0.000 0.934 256 K CA -0.619 55.528 56.287 -0.232 0.000 0.801 256 K CB 1.314 33.568 32.500 -0.410 0.000 1.137 256 K HN 0.772 nan 8.250 nan 0.000 0.424 257 A N 3.432 126.251 122.820 -0.002 0.000 2.517 257 A HA 0.317 4.646 4.320 0.015 0.000 0.297 257 A C -1.698 175.823 177.584 -0.104 0.000 1.050 257 A CA -0.939 51.105 52.037 0.012 0.000 0.694 257 A CB 1.379 20.494 19.000 0.192 0.000 1.277 257 A HN 0.809 nan 8.150 nan 0.000 0.400 258 N N 1.932 120.555 118.700 -0.128 0.000 2.419 258 N HA 0.239 4.988 4.740 0.015 0.000 0.277 258 N C -0.379 174.986 175.510 -0.242 0.000 1.006 258 N CA 0.010 52.968 53.050 -0.153 0.000 0.923 258 N CB 0.903 39.347 38.487 -0.072 0.000 1.140 258 N HN 0.727 nan 8.380 nan 0.000 0.488 259 Q N 2.251 121.794 119.800 -0.428 0.000 2.434 259 Q HA -0.243 4.106 4.340 0.015 0.000 0.299 259 Q C 0.811 176.159 176.000 -1.086 0.000 1.286 259 Q CA 0.805 56.006 55.803 -1.003 0.000 0.872 259 Q CB -1.799 26.730 28.738 -0.347 0.000 1.193 259 Q HN 1.101 nan 8.270 nan 0.000 0.466 260 G N -0.504 107.821 108.800 -0.790 0.000 2.234 260 G HA2 -0.336 3.632 3.960 0.015 0.000 0.260 260 G HA3 -0.336 3.632 3.960 0.015 0.000 0.260 260 G C 0.047 174.871 174.900 -0.126 0.000 0.987 260 G CA 0.360 45.270 45.100 -0.317 0.000 0.625 260 G HN 0.252 nan 8.290 nan 0.000 0.532 261 R N 0.446 120.871 120.500 -0.126 0.000 2.255 261 R HA 0.520 4.869 4.340 0.015 0.000 0.326 261 R C 0.923 177.221 176.300 -0.003 0.000 0.986 261 R CA -0.765 55.310 56.100 -0.040 0.000 0.847 261 R CB 0.923 31.199 30.300 -0.040 0.000 1.111 261 R HN 0.384 nan 8.270 nan 0.000 0.452 262 I N 4.355 124.958 120.570 0.055 0.000 2.948 262 I HA -0.061 4.117 4.170 0.015 0.000 0.290 262 I C 1.241 177.362 176.117 0.006 0.000 1.226 262 I CA 0.727 62.079 61.300 0.086 0.000 1.413 262 I CB 0.289 38.359 38.000 0.116 0.000 1.352 262 I HN 0.588 nan 8.210 nan 0.000 0.597 263 I N 2.077 122.629 120.570 -0.029 0.000 2.901 263 I HA 0.623 4.801 4.170 0.015 0.000 0.289 263 I C -0.068 175.986 176.117 -0.105 0.000 1.553 263 I CA -0.576 60.684 61.300 -0.066 0.000 0.829 263 I CB 0.704 38.660 38.000 -0.073 0.000 1.840 263 I HN 0.805 nan 8.210 nan 0.000 0.606 264 G N 3.045 111.771 108.800 -0.123 0.000 2.716 264 G HA2 0.114 4.082 3.960 0.015 0.000 0.686 264 G HA3 0.114 4.082 3.960 0.015 0.000 0.686 264 G C -1.073 173.668 174.900 -0.265 0.000 1.337 264 G CA 0.005 45.004 45.100 -0.169 0.000 0.829 264 G HN 1.145 nan 8.290 nan 0.000 0.599 265 Q N -1.207 118.387 119.800 -0.343 0.000 2.854 265 Q HA 0.858 5.207 4.340 0.015 0.000 0.331 265 Q C -0.702 175.063 176.000 -0.391 0.000 0.859 265 Q CA -0.209 55.282 55.803 -0.520 0.000 0.787 265 Q CB 1.120 29.235 28.738 -1.038 0.000 1.410 265 Q HN 1.337 nan 8.270 nan 0.000 0.510 266 T N 0.744 115.044 114.554 -0.422 0.000 2.923 266 T HA 0.419 4.778 4.350 0.015 0.000 0.311 266 T C -1.520 173.026 174.700 -0.257 0.000 1.183 266 T CA -0.680 61.277 62.100 -0.239 0.000 1.020 266 T CB 1.378 70.213 68.868 -0.055 0.000 1.165 266 T HN 0.437 nan 8.240 nan 0.000 0.482 267 D N 2.036 122.348 120.400 -0.146 0.000 2.274 267 D HA 0.355 5.004 4.640 0.015 0.000 0.239 267 D C -0.023 176.261 176.300 -0.028 0.000 1.104 267 D CA -0.221 53.726 54.000 -0.088 0.000 0.840 267 D CB 1.260 42.033 40.800 -0.046 0.000 1.100 267 D HN 0.406 nan 8.370 nan 0.000 0.477 268 I N 1.691 122.234 120.570 -0.044 0.000 2.471 268 I HA -0.034 4.145 4.170 0.015 0.000 0.286 268 I C 0.977 177.197 176.117 0.173 0.000 1.079 268 I CA 0.131 61.352 61.300 -0.132 0.000 1.398 268 I CB 0.922 38.807 38.000 -0.192 0.000 1.403 268 I HN 0.095 nan 8.210 nan 0.000 0.530 269 S N 6.645 122.471 115.700 0.210 0.000 2.452 269 S HA 0.419 4.898 4.470 0.015 0.000 0.284 269 S C -0.466 174.385 174.600 0.419 0.000 1.171 269 S CA -0.184 58.198 58.200 0.304 0.000 1.064 269 S CB 0.038 63.400 63.200 0.269 0.000 0.967 269 S HN 0.437 nan 8.310 nan 0.000 0.484 270 F N 5.146 125.230 119.950 0.222 0.000 2.526 270 F HA 0.364 4.901 4.527 0.015 0.000 0.379 270 F C -0.413 175.556 175.800 0.282 0.000 1.506 270 F CA -0.990 57.115 58.000 0.174 0.000 1.076 270 F CB 0.117 39.103 39.000 -0.022 0.000 1.746 270 F HN 0.473 nan 8.300 nan 0.000 0.520 271 N N 1.319 120.166 118.700 0.245 0.000 2.434 271 N HA 0.359 5.108 4.740 0.015 0.000 0.268 271 N C 1.275 176.854 175.510 0.114 0.000 1.256 271 N CA 1.635 54.817 53.050 0.220 0.000 0.914 271 N CB 1.073 39.664 38.487 0.173 0.000 1.088 271 N HN 0.779 nan 8.380 nan 0.000 0.478 272 G N 1.218 110.178 108.800 0.268 0.000 2.317 272 G HA2 -0.212 3.757 3.960 0.015 0.000 0.227 272 G HA3 -0.212 3.757 3.960 0.015 0.000 0.227 272 G C 0.441 175.232 174.900 -0.182 0.000 1.042 272 G CA -0.023 45.053 45.100 -0.039 0.000 0.623 272 G HN 0.838 nan 8.290 nan 0.000 0.509 273 G N -0.124 108.524 108.800 -0.254 0.000 2.400 273 G HA2 0.582 4.551 3.960 0.015 0.000 0.301 273 G HA3 0.582 4.551 3.960 0.015 0.000 0.301 273 G C -0.774 174.298 174.900 0.286 0.000 1.154 273 G CA 0.200 44.969 45.100 -0.551 0.000 0.852 273 G HN 0.597 nan 8.290 nan 0.000 0.511 274 H N 1.041 120.376 119.070 0.442 0.000 2.747 274 H HA 0.634 5.198 4.556 0.015 0.000 0.371 274 H C -1.125 174.336 175.328 0.221 0.000 1.161 274 H CA -0.566 55.778 56.048 0.494 0.000 1.167 274 H CB 2.038 32.163 29.762 0.605 0.000 1.732 274 H HN 0.335 nan 8.280 nan 0.000 0.544 275 I N 2.932 123.204 120.570 -0.497 0.000 2.656 275 I HA 0.309 4.488 4.170 0.015 0.000 0.292 275 I C -0.977 175.025 176.117 -0.192 0.000 1.144 275 I CA -0.543 60.536 61.300 -0.370 0.000 1.038 275 I CB 2.600 40.237 38.000 -0.605 0.000 1.244 275 I HN 0.520 nan 8.210 nan 0.000 0.420 276 E N 3.456 123.628 120.200 -0.047 0.000 2.407 276 E HA 0.279 4.638 4.350 0.015 0.000 0.279 276 E C -1.372 175.264 176.600 0.060 0.000 1.012 276 E CA -1.040 55.391 56.400 0.053 0.000 0.800 276 E CB 2.171 31.954 29.700 0.139 0.000 1.276 276 E HN 0.570 nan 8.360 nan 0.000 0.452 277 E N 0.265 120.525 120.200 0.101 0.000 2.173 277 E HA -0.243 4.116 4.350 0.015 0.000 0.160 277 E C -0.819 175.820 176.600 0.064 0.000 1.581 277 E CA 0.117 56.584 56.400 0.110 0.000 0.618 277 E CB -1.508 28.285 29.700 0.154 0.000 1.049 277 E HN 0.288 nan 8.360 nan 0.000 0.311 278 c N 1.998 120.628 118.600 0.049 0.000 2.601 278 c HA 0.208 4.787 4.570 0.015 0.000 0.409 278 c C 1.260 175.388 174.090 0.063 0.000 1.293 278 c CA -0.513 55.833 56.329 0.027 0.000 2.101 278 c CB 0.931 43.441 42.510 -0.001 0.000 2.639 278 c HN 0.530 nan 8.230 nan 0.000 0.592 279 S N 1.802 117.550 115.700 0.079 0.000 3.315 279 S HA 0.207 4.685 4.470 0.015 0.000 0.195 279 S C 0.388 175.094 174.600 0.177 0.000 1.394 279 S CA -0.564 57.716 58.200 0.134 0.000 0.983 279 S CB -0.357 62.926 63.200 0.139 0.000 1.370 279 S HN 0.841 nan 8.310 nan 0.000 0.491 280 c N 1.761 120.449 118.600 0.147 0.000 2.876 280 c HA 0.602 5.181 4.570 0.015 0.000 0.276 280 c C 0.097 174.372 174.090 0.309 0.000 1.582 280 c CA -0.522 55.880 56.329 0.122 0.000 2.061 280 c CB -0.855 41.676 42.510 0.035 0.000 2.044 280 c HN 0.826 nan 8.230 nan 0.000 0.647 281 Y N -3.528 116.825 120.300 0.088 0.000 2.755 281 Y HA 0.454 5.012 4.550 0.014 0.000 0.368 281 Y C -3.382 172.579 175.900 0.100 0.000 1.177 281 Y CA -1.973 56.208 58.100 0.135 0.000 1.290 281 Y CB -0.465 38.107 38.460 0.186 0.000 1.415 281 Y HN 0.474 nan 8.280 nan 0.000 0.501 282 P HA 0.338 nan 4.420 nan 0.000 0.284 282 P C -1.175 176.210 177.300 0.141 0.000 1.253 282 P CA -0.037 63.112 63.100 0.083 0.000 0.800 282 P CB 1.649 33.412 31.700 0.105 0.000 0.961 283 N N 2.228 120.941 118.700 0.021 0.000 2.777 283 N HA 0.075 4.823 4.740 0.015 0.000 0.260 283 N C -0.709 174.790 175.510 -0.019 0.000 1.113 283 N CA 0.018 53.096 53.050 0.048 0.000 0.996 283 N CB 0.522 39.068 38.487 0.098 0.000 1.584 283 N HN 0.431 nan 8.380 nan 0.000 0.573 284 D N 3.027 123.425 120.400 -0.002 0.000 2.835 284 D HA -0.139 4.510 4.640 0.015 0.000 0.230 284 D C 0.743 177.030 176.300 -0.021 0.000 1.130 284 D CA 1.842 55.833 54.000 -0.016 0.000 0.738 284 D CB -1.065 39.714 40.800 -0.035 0.000 1.090 284 D HN 1.121 nan 8.370 nan 0.000 0.433 285 G N -0.185 108.606 108.800 -0.015 0.000 2.166 285 G HA2 -0.348 3.621 3.960 0.015 0.000 0.260 285 G HA3 -0.348 3.621 3.960 0.015 0.000 0.260 285 G C 0.311 175.179 174.900 -0.053 0.000 0.986 285 G CA 1.249 46.338 45.100 -0.018 0.000 0.683 285 G HN 0.503 nan 8.290 nan 0.000 0.527 286 K N -0.986 119.363 120.400 -0.084 0.000 2.444 286 K HA 0.667 4.996 4.320 0.015 0.000 0.252 286 K C -0.449 176.037 176.600 -0.191 0.000 0.993 286 K CA -0.969 55.238 56.287 -0.134 0.000 0.847 286 K CB 2.792 35.236 32.500 -0.093 0.000 1.340 286 K HN 0.054 nan 8.250 nan 0.000 0.446 287 V N 1.703 121.463 119.914 -0.256 0.000 2.394 287 V HA 0.275 4.404 4.120 0.015 0.000 0.282 287 V C -0.482 175.466 176.094 -0.242 0.000 1.031 287 V CA -0.691 61.441 62.300 -0.279 0.000 0.881 287 V CB 1.086 32.701 31.823 -0.347 0.000 0.982 287 V HN 0.692 nan 8.190 nan 0.000 0.451 288 E N 3.332 123.311 120.200 -0.369 0.000 2.187 288 E HA 0.624 4.983 4.350 0.015 0.000 0.268 288 E C -1.352 175.053 176.600 -0.324 0.000 0.896 288 E CA -0.525 55.685 56.400 -0.317 0.000 0.766 288 E CB 1.975 31.431 29.700 -0.405 0.000 1.142 288 E HN 0.683 nan 8.360 nan 0.000 0.408 289 c N 1.821 120.356 118.600 -0.108 0.000 2.707 289 c HA 0.614 5.193 4.570 0.015 0.000 0.313 289 c C -0.301 173.770 174.090 -0.031 0.000 1.209 289 c CA -0.765 55.532 56.329 -0.053 0.000 1.635 289 c CB 1.298 43.764 42.510 -0.073 0.000 2.206 289 c HN 0.530 nan 8.230 nan 0.000 0.485 290 V N 1.981 121.896 119.914 0.001 0.000 2.385 290 V HA 0.304 4.433 4.120 0.015 0.000 0.277 290 V C 0.229 176.293 176.094 -0.049 0.000 1.012 290 V CA -0.282 61.985 62.300 -0.055 0.000 0.832 290 V CB 0.192 32.003 31.823 -0.020 0.000 1.028 290 V HN 1.155 nan 8.190 nan 0.000 0.436 291 c N 3.017 121.557 118.600 -0.099 0.000 1.719 291 c HA 0.689 5.268 4.570 0.015 0.000 0.292 291 c C 0.650 174.712 174.090 -0.047 0.000 3.002 291 c CA -0.612 55.671 56.329 -0.076 0.000 1.822 291 c CB 0.275 42.707 42.510 -0.130 0.000 2.192 291 c HN 0.886 nan 8.230 nan 0.000 0.323 292 R N 1.041 121.531 120.500 -0.017 0.000 2.512 292 R HA 0.209 4.558 4.340 0.015 0.000 0.291 292 R C -1.881 174.518 176.300 0.165 0.000 1.097 292 R CA -0.139 55.986 56.100 0.042 0.000 0.940 292 R CB 0.962 31.263 30.300 0.001 0.000 1.198 292 R HN 0.876 nan 8.270 nan 0.000 0.429 293 D N 3.118 123.669 120.400 0.253 0.000 2.317 293 D HA 0.135 4.784 4.640 0.015 0.000 0.252 293 D C 0.348 176.873 176.300 0.376 0.000 1.174 293 D CA 0.229 54.513 54.000 0.473 0.000 0.866 293 D CB 1.591 42.683 40.800 0.485 0.000 1.127 293 D HN 0.838 nan 8.370 nan 0.000 0.467 294 G N 3.302 112.379 108.800 0.461 0.000 3.020 294 G HA2 -0.138 3.830 3.960 0.015 0.000 0.217 294 G HA3 -0.138 3.830 3.960 0.015 0.000 0.217 294 G C 0.882 175.764 174.900 -0.030 0.000 1.144 294 G CA -0.266 44.885 45.100 0.086 0.000 0.760 294 G HN 0.524 nan 8.290 nan 0.000 0.548 295 W N 2.237 123.316 121.300 -0.367 0.000 2.539 295 W HA 0.069 4.737 4.660 0.014 0.000 0.315 295 W C 2.154 178.637 176.519 -0.060 0.000 1.148 295 W CA 2.646 59.851 57.345 -0.233 0.000 1.403 295 W CB -0.412 28.928 29.460 -0.199 0.000 1.168 295 W HN 0.149 nan 8.180 nan 0.000 0.489 296 T N -2.908 111.641 114.554 -0.008 0.000 2.993 296 T HA 0.322 4.680 4.350 0.015 0.000 0.260 296 T C 0.872 175.514 174.700 -0.097 0.000 0.939 296 T CA 0.371 62.376 62.100 -0.159 0.000 0.886 296 T CB -0.374 68.219 68.868 -0.458 0.000 1.209 296 T HN 0.146 nan 8.240 nan 0.000 0.518 297 G N 1.771 110.552 108.800 -0.032 0.000 2.355 297 G HA2 0.425 4.393 3.960 0.015 0.000 0.276 297 G HA3 0.425 4.393 3.960 0.015 0.000 0.276 297 G C 0.829 175.731 174.900 0.003 0.000 1.198 297 G CA 0.188 45.265 45.100 -0.038 0.000 0.876 297 G HN 0.395 nan 8.290 nan 0.000 0.478 298 T N -0.521 114.012 114.554 -0.036 0.000 3.086 298 T HA 0.097 4.456 4.350 0.015 0.000 0.250 298 T C 0.655 175.250 174.700 -0.175 0.000 1.074 298 T CA -0.397 61.651 62.100 -0.087 0.000 0.988 298 T CB -0.204 68.601 68.868 -0.105 0.000 0.988 298 T HN 0.538 nan 8.240 nan 0.000 0.530 299 N N 1.030 119.677 118.700 -0.087 0.000 2.319 299 N HA 0.374 5.123 4.740 0.015 0.000 0.305 299 N C -0.981 174.612 175.510 0.138 0.000 1.103 299 N CA -0.967 52.051 53.050 -0.052 0.000 0.815 299 N CB 1.537 40.083 38.487 0.097 0.000 1.288 299 N HN 0.160 nan 8.380 nan 0.000 0.493 300 R N 0.326 120.904 120.500 0.130 0.000 2.500 300 R HA 0.455 4.804 4.340 0.015 0.000 0.275 300 R C -2.127 174.296 176.300 0.205 0.000 1.051 300 R CA -1.465 54.727 56.100 0.152 0.000 1.088 300 R CB 0.843 31.136 30.300 -0.011 0.000 1.063 300 R HN 0.517 nan 8.270 nan 0.000 0.511 301 P HA 0.205 nan 4.420 nan 0.000 0.286 301 P C -0.785 176.279 177.300 -0.393 0.000 1.261 301 P CA -0.361 62.374 63.100 -0.608 0.000 0.821 301 P CB 1.495 32.750 31.700 -0.742 0.000 1.013 302 V N 3.466 123.127 119.914 -0.421 0.000 2.864 302 V HA 0.576 4.705 4.120 0.015 0.000 0.314 302 V C -0.070 175.831 176.094 -0.321 0.000 1.073 302 V CA -0.692 61.397 62.300 -0.352 0.000 0.956 302 V CB 1.837 33.378 31.823 -0.469 0.000 1.023 302 V HN 0.528 nan 8.190 nan 0.000 0.435 303 L N 2.880 123.978 121.223 -0.209 0.000 2.639 303 L HA 0.715 5.064 4.340 0.015 0.000 0.264 303 L C -1.147 175.687 176.870 -0.060 0.000 0.948 303 L CA -0.355 54.383 54.840 -0.171 0.000 0.912 303 L CB 1.703 43.586 42.059 -0.293 0.000 1.294 303 L HN 0.248 nan 8.230 nan 0.000 0.412 304 V N 4.785 124.709 119.914 0.017 0.000 2.364 304 V HA 0.461 4.589 4.120 0.015 0.000 0.272 304 V C 0.450 176.557 176.094 0.021 0.000 1.036 304 V CA -0.147 62.168 62.300 0.026 0.000 0.880 304 V CB 1.029 32.898 31.823 0.075 0.000 0.991 304 V HN 0.688 nan 8.190 nan 0.000 0.460 305 I N 3.947 124.491 120.570 -0.043 0.000 2.315 305 I HA 0.311 4.490 4.170 0.015 0.000 0.291 305 I C 0.737 176.804 176.117 -0.083 0.000 1.006 305 I CA 0.360 61.640 61.300 -0.033 0.000 1.265 305 I CB 1.627 39.576 38.000 -0.086 0.000 1.387 305 I HN 0.649 nan 8.210 nan 0.000 0.475 309 D N 2.164 122.622 120.400 0.095 0.000 2.325 309 D HA 0.063 4.712 4.640 0.015 0.000 0.234 309 D C 0.949 177.274 176.300 0.043 0.000 1.122 309 D CA -0.260 53.769 54.000 0.048 0.000 0.850 309 D CB 0.179 40.989 40.800 0.017 0.000 0.921 309 D HN 0.042 nan 8.370 nan 0.000 0.513 310 L N -0.021 121.257 121.223 0.091 0.000 5.044 310 L HA -0.212 4.137 4.340 0.015 0.000 0.412 310 L C 0.406 177.339 176.870 0.105 0.000 0.971 310 L CA 0.905 55.804 54.840 0.099 0.000 1.411 310 L CB -2.911 39.171 42.059 0.038 0.000 1.884 310 L HN 0.388 nan 8.230 nan 0.000 0.631 311 S N 0.594 116.305 115.700 0.018 0.000 2.572 311 S HA 0.502 4.981 4.470 0.015 0.000 0.279 311 S C -0.287 174.278 174.600 -0.058 0.000 1.341 311 S CA 0.281 58.417 58.200 -0.106 0.000 1.043 311 S CB 1.586 64.724 63.200 -0.104 0.000 0.887 311 S HN 0.475 nan 8.310 nan 0.000 0.516 312 Y N -0.743 119.539 120.300 -0.031 0.000 2.744 312 Y HA 0.789 5.348 4.550 0.014 0.000 0.330 312 Y C -0.857 175.020 175.900 -0.039 0.000 1.263 312 Y CA -1.680 56.394 58.100 -0.045 0.000 1.065 312 Y CB 0.992 39.412 38.460 -0.066 0.000 1.306 312 Y HN 0.714 nan 8.280 nan 0.000 0.459 313 R N 0.929 121.596 120.500 0.278 0.000 2.673 313 R HA 0.786 5.134 4.340 0.015 0.000 0.281 313 R C -2.001 174.396 176.300 0.163 0.000 0.991 313 R CA -1.255 54.954 56.100 0.181 0.000 0.896 313 R CB 2.874 33.224 30.300 0.083 0.000 1.201 313 R HN 0.682 nan 8.270 nan 0.000 0.457 314 V N 1.453 121.421 119.914 0.090 0.000 2.888 314 V HA 0.894 5.023 4.120 0.015 0.000 0.309 314 V C -0.618 175.441 176.094 -0.059 0.000 1.114 314 V CA 0.035 62.238 62.300 -0.162 0.000 0.940 314 V CB 1.885 33.459 31.823 -0.416 0.000 1.021 314 V HN 0.979 nan 8.190 nan 0.000 0.426 315 G N 4.402 113.098 108.800 -0.173 0.000 2.704 315 G HA2 0.463 4.431 3.960 0.015 0.000 0.118 315 G HA3 0.463 4.431 3.960 0.015 0.000 0.118 315 G C -1.940 172.846 174.900 -0.191 0.000 1.197 315 G CA -0.227 44.910 45.100 0.062 0.000 1.152 315 G HN 0.642 nan 8.290 nan 0.000 0.571 316 Y N -0.551 119.759 120.300 0.016 0.000 2.552 316 Y HA 0.511 5.070 4.550 0.015 0.000 0.337 316 Y C 0.247 176.059 175.900 -0.147 0.000 1.094 316 Y CA -0.827 57.253 58.100 -0.033 0.000 1.028 316 Y CB 2.070 40.547 38.460 0.030 0.000 1.321 316 Y HN 0.431 nan 8.280 nan 0.000 0.456 317 L N 2.475 123.662 121.223 -0.060 0.000 2.640 317 L HA -0.214 4.135 4.340 0.015 0.000 0.280 317 L C 0.778 177.613 176.870 -0.058 0.000 1.229 317 L CA 0.345 55.063 54.840 -0.202 0.000 0.919 317 L CB 0.388 42.350 42.059 -0.162 0.000 1.168 317 L HN 1.019 nan 8.230 nan 0.000 0.496 318 c N 3.438 121.976 118.600 -0.103 0.000 2.425 318 c HA -0.065 4.514 4.570 0.015 0.000 0.277 318 c C 1.748 175.854 174.090 0.027 0.000 1.280 318 c CA 0.067 56.385 56.329 -0.019 0.000 1.744 318 c CB -1.082 41.417 42.510 -0.019 0.000 1.989 318 c HN 0.947 nan 8.230 nan 0.000 0.491 319 A N 0.689 123.524 122.820 0.025 0.000 2.627 319 A HA 0.213 4.542 4.320 0.015 0.000 0.227 319 A C 1.415 179.095 177.584 0.160 0.000 1.068 319 A CA 1.077 53.151 52.037 0.063 0.000 0.825 319 A CB -0.102 18.916 19.000 0.030 0.000 0.938 319 A HN 0.765 nan 8.150 nan 0.000 0.488 320 G N 0.741 109.623 108.800 0.136 0.000 3.233 320 G HA2 0.422 4.391 3.960 0.015 0.000 0.227 320 G HA3 0.422 4.391 3.960 0.015 0.000 0.227 320 G C 0.193 175.321 174.900 0.381 0.000 1.175 320 G CA -0.014 45.193 45.100 0.179 0.000 0.781 320 G HN 0.609 nan 8.290 nan 0.000 0.542 321 I N 1.916 122.646 120.570 0.267 0.000 2.436 321 I HA 0.307 4.486 4.170 0.015 0.000 0.289 321 I C -2.182 173.755 176.117 -0.299 0.000 1.010 321 I CA -2.625 58.710 61.300 0.058 0.000 1.098 321 I CB 3.087 41.078 38.000 -0.015 0.000 1.266 321 I HN -0.105 nan 8.210 nan 0.000 0.434 322 P HA 0.094 nan 4.420 nan 0.000 0.275 322 P C -0.293 176.755 177.300 -0.419 0.000 1.227 322 P CA -0.277 62.274 63.100 -0.915 0.000 0.781 322 P CB 1.281 32.373 31.700 -1.013 0.000 0.906 323 S N 0.214 115.719 115.700 -0.326 0.000 2.794 323 S HA 0.285 4.764 4.470 0.015 0.000 0.244 323 S C -0.364 174.140 174.600 -0.159 0.000 1.045 323 S CA -0.537 57.534 58.200 -0.215 0.000 1.114 323 S CB -0.263 62.821 63.200 -0.192 0.000 1.085 323 S HN 0.354 nan 8.310 nan 0.000 0.488 324 D N 0.740 121.049 120.400 -0.153 0.000 2.687 324 D HA 0.705 5.353 4.640 0.015 0.000 0.264 324 D C -1.157 175.100 176.300 -0.073 0.000 1.091 324 D CA -0.153 53.788 54.000 -0.099 0.000 1.123 324 D CB 2.416 43.165 40.800 -0.085 0.000 1.407 324 D HN 0.201 nan 8.370 nan 0.000 0.591 325 T N 1.811 116.338 114.554 -0.045 0.000 3.483 325 T HA 0.357 4.715 4.350 0.015 0.000 0.329 325 T C -2.661 172.067 174.700 0.046 0.000 1.014 325 T CA -0.800 61.306 62.100 0.011 0.000 1.056 325 T CB 2.123 71.021 68.868 0.050 0.000 1.090 325 T HN 0.223 nan 8.240 nan 0.000 0.460 326 P HA 0.407 nan 4.420 nan 0.000 0.272 326 P C -0.755 176.556 177.300 0.019 0.000 1.230 326 P CA -0.440 62.707 63.100 0.079 0.000 0.788 326 P CB 0.853 32.620 31.700 0.112 0.000 0.949 327 R N -0.409 120.087 120.500 -0.006 0.000 2.680 327 R HA 0.722 5.071 4.340 0.015 0.000 0.269 327 R C -0.236 176.040 176.300 -0.039 0.000 1.026 327 R CA -1.018 55.050 56.100 -0.054 0.000 0.889 327 R CB 0.429 30.656 30.300 -0.122 0.000 1.241 327 R HN 0.435 nan 8.270 nan 0.000 0.463 328 G N 0.710 109.489 108.800 -0.036 0.000 2.599 328 G HA2 0.169 4.138 3.960 0.015 0.000 0.264 328 G HA3 0.169 4.138 3.960 0.015 0.000 0.264 328 G C -0.157 174.737 174.900 -0.011 0.000 1.200 328 G CA -0.616 44.486 45.100 0.003 0.000 0.896 328 G HN 0.781 nan 8.290 nan 0.000 0.536 329 E N -0.292 119.918 120.200 0.016 0.000 1.993 329 E HA -0.045 4.314 4.350 0.015 0.000 0.198 329 E C 0.402 177.027 176.600 0.041 0.000 0.999 329 E CA 0.701 57.109 56.400 0.014 0.000 0.850 329 E CB -0.111 29.601 29.700 0.020 0.000 0.796 329 E HN 0.434 nan 8.360 nan 0.000 0.482 336 S N -0.777 114.869 115.700 -0.091 0.000 2.652 336 S HA 0.383 4.862 4.470 0.015 0.000 0.273 336 S C 0.521 175.127 174.600 0.010 0.000 1.172 336 S CA -0.198 57.954 58.200 -0.079 0.000 1.009 336 S CB 0.589 63.698 63.200 -0.151 0.000 1.094 336 S HN 0.963 nan 8.310 nan 0.000 0.471 337 c N 3.111 121.719 118.600 0.014 0.000 2.500 337 c HA 0.119 4.698 4.570 0.015 0.000 0.273 337 c C 2.415 176.567 174.090 0.104 0.000 1.428 337 c CA 1.117 57.473 56.329 0.045 0.000 1.766 337 c CB -1.428 41.098 42.510 0.025 0.000 1.817 337 c HN 0.974 nan 8.230 nan 0.000 0.543 338 T N -5.003 109.615 114.554 0.107 0.000 2.980 338 T HA 0.156 4.515 4.350 0.015 0.000 0.252 338 T C 0.483 175.300 174.700 0.196 0.000 0.962 338 T CA 0.146 62.343 62.100 0.162 0.000 0.932 338 T CB 0.105 69.023 68.868 0.084 0.000 1.188 338 T HN 0.207 nan 8.240 nan 0.000 0.500 339 S N 3.226 118.936 115.700 0.017 0.000 2.532 339 S HA 0.683 5.162 4.470 0.015 0.000 0.301 339 S C -2.851 171.424 174.600 -0.542 0.000 1.083 339 S CA -1.310 56.786 58.200 -0.173 0.000 1.025 339 S CB 2.147 65.246 63.200 -0.168 0.000 1.056 339 S HN 0.278 nan 8.310 nan 0.000 0.494 340 P HA 0.350 nan 4.420 nan 0.000 0.274 340 P C -1.111 175.912 177.300 -0.462 0.000 1.237 340 P CA -0.281 62.181 63.100 -1.063 0.000 0.793 340 P CB 0.587 31.778 31.700 -0.848 0.000 0.977 341 M N 0.082 119.529 119.600 -0.255 0.000 2.569 341 M HA 0.599 5.088 4.480 0.015 0.000 0.279 341 M C -0.172 176.173 176.300 0.074 0.000 1.253 341 M CA 0.126 55.378 55.300 -0.081 0.000 0.867 341 M CB 2.575 35.111 32.600 -0.107 0.000 1.727 341 M HN 0.783 nan 8.290 nan 0.000 0.467 345 Q N 0.562 120.370 119.800 0.014 0.000 2.268 345 Q HA 0.310 4.659 4.340 0.015 0.000 0.266 345 Q C 0.160 176.201 176.000 0.068 0.000 1.006 345 Q CA -0.492 55.339 55.803 0.046 0.000 0.824 345 Q CB 1.889 30.654 28.738 0.046 0.000 1.306 345 Q HN 0.562 nan 8.270 nan 0.000 0.424 346 G N 0.960 109.827 108.800 0.110 0.000 3.284 346 G HA2 0.141 4.110 3.960 0.015 0.000 0.236 346 G HA3 0.141 4.110 3.960 0.015 0.000 0.236 346 G C -0.242 174.788 174.900 0.217 0.000 1.158 346 G CA 0.399 45.591 45.100 0.152 0.000 0.774 346 G HN 0.405 nan 8.290 nan 0.000 0.545 347 Y N -0.530 119.803 120.300 0.056 0.000 2.638 347 Y HA 0.687 5.246 4.550 0.015 0.000 0.339 347 Y C 0.372 176.313 175.900 0.068 0.000 1.084 347 Y CA -0.439 57.699 58.100 0.062 0.000 1.068 347 Y CB 1.741 40.233 38.460 0.053 0.000 1.294 347 Y HN 0.125 nan 8.280 nan 0.000 0.480 348 G N 0.596 108.909 108.800 -0.812 0.000 2.933 348 G HA2 0.578 4.547 3.960 0.015 0.000 0.203 348 G HA3 0.578 4.547 3.960 0.015 0.000 0.203 348 G C -1.924 172.612 174.900 -0.607 0.000 1.170 348 G CA -0.122 44.678 45.100 -0.501 0.000 0.880 348 G HN 1.242 nan 8.290 nan 0.000 0.573 349 V N -0.442 119.284 119.914 -0.313 0.000 3.174 349 V HA 0.515 4.644 4.120 0.015 0.000 0.280 349 V C -1.079 174.805 176.094 -0.350 0.000 1.554 349 V CA -0.860 61.285 62.300 -0.257 0.000 1.016 349 V CB 1.982 33.756 31.823 -0.082 0.000 1.197 349 V HN 0.943 nan 8.190 nan 0.000 0.453 350 K N 2.282 122.209 120.400 -0.789 0.000 2.380 350 K HA 0.626 4.954 4.320 0.015 0.000 0.267 350 K C 0.060 176.479 176.600 -0.303 0.000 0.990 350 K CA 0.855 56.779 56.287 -0.605 0.000 0.946 350 K CB 1.014 32.973 32.500 -0.902 0.000 0.937 350 K HN 1.205 nan 8.250 nan 0.000 0.491 351 G N 1.477 110.206 108.800 -0.119 0.000 2.606 351 G HA2 0.580 4.549 3.960 0.015 0.000 0.300 351 G HA3 0.580 4.549 3.960 0.015 0.000 0.300 351 G C -1.761 173.219 174.900 0.133 0.000 1.360 351 G CA -0.732 44.388 45.100 0.034 0.000 0.783 351 G HN 0.603 nan 8.290 nan 0.000 0.484 352 F N -1.839 118.035 119.950 -0.125 0.000 2.789 352 F HA 0.931 5.468 4.527 0.016 0.000 0.319 352 F C -0.254 175.477 175.800 -0.116 0.000 1.168 352 F CA -1.252 56.661 58.000 -0.145 0.000 0.934 352 F CB 1.502 40.366 39.000 -0.226 0.000 1.375 352 F HN 1.339 nan 8.300 nan 0.000 0.480 353 G N 0.495 108.987 108.800 -0.514 0.000 2.733 353 G HA2 0.559 4.528 3.960 0.015 0.000 0.297 353 G HA3 0.559 4.528 3.960 0.015 0.000 0.297 353 G C -2.630 172.199 174.900 -0.117 0.000 1.452 353 G CA -0.766 44.065 45.100 -0.449 0.000 0.940 353 G HN 0.612 nan 8.290 nan 0.000 0.547 354 F N 1.343 121.372 119.950 0.132 0.000 2.469 354 F HA 0.626 5.161 4.527 0.014 0.000 0.332 354 F C 0.708 176.724 175.800 0.360 0.000 1.103 354 F CA -1.024 57.077 58.000 0.168 0.000 0.979 354 F CB 2.141 41.204 39.000 0.105 0.000 1.137 354 F HN 0.208 nan 8.300 nan 0.000 0.463 355 R N 2.975 123.729 120.500 0.424 0.000 2.390 355 R HA 0.282 4.631 4.340 0.015 0.000 0.291 355 R C -1.132 175.211 176.300 0.072 0.000 1.070 355 R CA -0.099 55.964 56.100 -0.062 0.000 1.014 355 R CB 0.932 30.591 30.300 -1.068 0.000 1.007 355 R HN 0.657 nan 8.270 nan 0.000 0.466 356 Q N 2.886 122.727 119.800 0.068 0.000 2.414 356 Q HA 0.249 4.598 4.340 0.015 0.000 0.256 356 Q C 0.478 176.485 176.000 0.012 0.000 0.974 356 Q CA 0.001 55.848 55.803 0.074 0.000 0.723 356 Q CB 1.854 30.677 28.738 0.141 0.000 1.281 356 Q HN 0.993 nan 8.270 nan 0.000 0.470 357 G N 2.644 111.428 108.800 -0.028 0.000 2.602 357 G HA2 -0.443 3.526 3.960 0.015 0.000 0.310 357 G HA3 -0.443 3.526 3.960 0.015 0.000 0.310 357 G C 0.672 175.548 174.900 -0.039 0.000 1.183 357 G CA 1.193 46.276 45.100 -0.029 0.000 0.979 357 G HN 0.678 nan 8.290 nan 0.000 0.545 358 T N -1.573 112.992 114.554 0.019 0.000 3.044 358 T HA 0.469 4.828 4.350 0.015 0.000 0.260 358 T C 0.437 175.225 174.700 0.147 0.000 1.019 358 T CA 1.010 63.161 62.100 0.086 0.000 0.921 358 T CB 0.422 69.339 68.868 0.083 0.000 1.053 358 T HN 0.470 nan 8.240 nan 0.000 0.533 359 D N 0.974 121.427 120.400 0.087 0.000 2.411 359 D HA 0.586 5.235 4.640 0.015 0.000 0.251 359 D C -0.717 175.679 176.300 0.160 0.000 1.201 359 D CA -0.197 53.846 54.000 0.071 0.000 0.996 359 D CB 1.695 42.487 40.800 -0.013 0.000 1.101 359 D HN 0.147 nan 8.370 nan 0.000 0.504 360 V N 0.514 120.498 119.914 0.116 0.000 2.969 360 V HA 0.437 4.566 4.120 0.015 0.000 0.304 360 V C -1.950 174.199 176.094 0.093 0.000 1.192 360 V CA -0.775 61.670 62.300 0.241 0.000 0.962 360 V CB 1.457 33.499 31.823 0.365 0.000 1.045 360 V HN 0.596 nan 8.190 nan 0.000 0.428 361 W N 7.224 128.634 121.300 0.183 0.000 2.349 361 W HA 0.729 5.399 4.660 0.016 0.000 0.309 361 W C 0.171 176.626 176.519 -0.106 0.000 1.083 361 W CA -0.646 56.765 57.345 0.109 0.000 1.224 361 W CB 1.737 31.360 29.460 0.273 0.000 1.256 361 W HN 0.652 nan 8.180 nan 0.000 0.461 362 M N 3.583 123.207 119.600 0.040 0.000 2.243 362 M HA 0.793 5.282 4.480 0.015 0.000 0.324 362 M C 0.078 176.182 176.300 -0.326 0.000 1.031 362 M CA -0.612 54.540 55.300 -0.246 0.000 0.949 362 M CB 1.465 33.964 32.600 -0.169 0.000 1.615 362 M HN 0.376 nan 8.290 nan 0.000 0.430 363 G N 2.662 111.083 108.800 -0.631 0.000 2.477 363 G HA2 0.895 4.864 3.960 0.015 0.000 0.304 363 G HA3 0.895 4.864 3.960 0.015 0.000 0.304 363 G C -0.958 173.701 174.900 -0.403 0.000 1.175 363 G CA -0.909 43.948 45.100 -0.405 0.000 0.907 363 G HN 1.111 nan 8.290 nan 0.000 0.509 364 R N -1.611 118.414 120.500 -0.791 0.000 3.033 364 R HA 0.377 4.726 4.340 0.015 0.000 0.284 364 R C -0.949 174.978 176.300 -0.622 0.000 0.997 364 R CA -0.662 55.130 56.100 -0.513 0.000 0.851 364 R CB 0.127 30.254 30.300 -0.289 0.000 1.297 364 R HN 0.765 nan 8.270 nan 0.000 0.518 365 T N -0.151 114.283 114.554 -0.199 0.000 2.869 365 T HA 0.333 4.692 4.350 0.015 0.000 0.295 365 T C 1.528 176.191 174.700 -0.061 0.000 0.987 365 T CA -0.817 61.264 62.100 -0.031 0.000 1.109 365 T CB 0.636 69.582 68.868 0.130 0.000 0.932 365 T HN 0.532 nan 8.240 nan 0.000 0.518 366 I N 1.981 122.532 120.570 -0.032 0.000 2.113 366 I HA -0.101 4.078 4.170 0.015 0.000 0.238 366 I C 2.049 178.165 176.117 -0.003 0.000 1.070 366 I CA 0.962 62.246 61.300 -0.027 0.000 1.332 366 I CB -0.434 37.563 38.000 -0.005 0.000 1.044 366 I HN 0.686 nan 8.210 nan 0.000 0.402 367 S N 1.189 116.907 115.700 0.030 0.000 2.506 367 S HA 0.024 4.502 4.470 0.015 0.000 0.291 367 S C 1.263 175.891 174.600 0.048 0.000 1.230 367 S CA -0.276 57.950 58.200 0.043 0.000 1.107 367 S CB 0.108 63.353 63.200 0.074 0.000 0.942 367 S HN 0.156 nan 8.310 nan 0.000 0.502 368 R N 2.967 123.482 120.500 0.025 0.000 2.249 368 R HA -0.076 4.273 4.340 0.015 0.000 0.230 368 R C 1.616 177.941 176.300 0.041 0.000 1.121 368 R CA 1.921 58.030 56.100 0.016 0.000 0.997 368 R CB -0.333 29.966 30.300 -0.001 0.000 0.867 368 R HN 0.605 nan 8.270 nan 0.000 0.465 369 T N -1.234 113.359 114.554 0.066 0.000 3.071 369 T HA 0.142 4.501 4.350 0.015 0.000 0.239 369 T C 1.032 175.803 174.700 0.120 0.000 0.997 369 T CA 0.067 62.218 62.100 0.084 0.000 1.134 369 T CB 0.348 69.259 68.868 0.071 0.000 0.928 369 T HN 0.021 nan 8.240 nan 0.000 0.453 370 S N 0.774 116.562 115.700 0.146 0.000 2.623 370 S HA 0.422 4.901 4.470 0.015 0.000 0.278 370 S C 0.413 175.154 174.600 0.235 0.000 1.148 370 S CA -0.687 57.631 58.200 0.197 0.000 1.028 370 S CB 0.588 63.962 63.200 0.290 0.000 1.145 370 S HN 0.178 nan 8.310 nan 0.000 0.523 371 R N 1.039 121.717 120.500 0.296 0.000 3.585 371 R HA 0.315 4.664 4.340 0.015 0.000 0.324 371 R C -0.800 175.809 176.300 0.515 0.000 1.372 371 R CA -0.073 56.224 56.100 0.328 0.000 1.291 371 R CB 0.269 30.709 30.300 0.233 0.000 1.470 371 R HN 0.334 nan 8.270 nan 0.000 0.633 372 S N -0.021 115.938 115.700 0.432 0.000 2.565 372 S HA 0.643 5.122 4.470 0.015 0.000 0.290 372 S C 0.471 175.182 174.600 0.186 0.000 1.150 372 S CA -0.505 57.867 58.200 0.285 0.000 1.058 372 S CB 1.903 65.158 63.200 0.092 0.000 1.032 372 S HN 0.601 nan 8.310 nan 0.000 0.510 373 G N 0.803 109.690 108.800 0.145 0.000 3.085 373 G HA2 -0.124 3.845 3.960 0.015 0.000 0.455 373 G HA3 -0.124 3.845 3.960 0.015 0.000 0.455 373 G C -1.001 174.066 174.900 0.278 0.000 1.592 373 G CA -0.368 44.831 45.100 0.166 0.000 1.083 373 G HN 0.767 nan 8.290 nan 0.000 0.574 374 F N 1.430 121.462 119.950 0.137 0.000 2.573 374 F HA 0.614 5.151 4.527 0.016 0.000 0.316 374 F C -0.020 175.872 175.800 0.154 0.000 1.148 374 F CA -0.393 57.698 58.000 0.152 0.000 0.940 374 F CB 1.706 40.825 39.000 0.198 0.000 1.214 374 F HN 0.892 nan 8.300 nan 0.000 0.448 375 E N 6.099 126.012 120.200 -0.479 0.000 2.343 375 E HA 0.655 5.014 4.350 0.015 0.000 0.270 375 E C -1.848 174.539 176.600 -0.355 0.000 0.895 375 E CA -1.086 55.191 56.400 -0.204 0.000 0.767 375 E CB 3.316 32.960 29.700 -0.094 0.000 1.248 375 E HN 0.662 nan 8.360 nan 0.000 0.440 376 I N 2.225 122.782 120.570 -0.021 0.000 2.582 376 I HA 0.447 4.626 4.170 0.015 0.000 0.292 376 I C -1.866 174.445 176.117 0.323 0.000 1.066 376 I CA -1.075 60.263 61.300 0.064 0.000 1.053 376 I CB 1.251 39.310 38.000 0.098 0.000 1.241 376 I HN 0.595 nan 8.210 nan 0.000 0.421 377 L N 6.726 128.104 121.223 0.257 0.000 2.401 377 L HA 0.587 4.936 4.340 0.015 0.000 0.266 377 L C -0.373 176.407 176.870 -0.150 0.000 0.991 377 L CA -0.746 54.166 54.840 0.121 0.000 0.818 377 L CB 2.026 44.077 42.059 -0.013 0.000 1.321 377 L HN 0.531 nan 8.230 nan 0.000 0.413 378 R N 3.206 123.303 120.500 -0.673 0.000 2.471 378 R HA 0.418 4.767 4.340 0.015 0.000 0.292 378 R C -0.808 175.229 176.300 -0.438 0.000 1.192 378 R CA -0.675 54.868 56.100 -0.927 0.000 1.257 378 R CB 0.327 29.543 30.300 -1.808 0.000 1.130 378 R HN 0.442 nan 8.270 nan 0.000 0.558 379 I N 3.631 124.057 120.570 -0.240 0.000 2.471 379 I HA 0.040 4.218 4.170 0.015 0.000 0.286 379 I C 0.627 176.681 176.117 -0.106 0.000 1.079 379 I CA -0.326 60.895 61.300 -0.132 0.000 1.398 379 I CB 0.625 38.585 38.000 -0.067 0.000 1.403 379 I HN 0.392 nan 8.210 nan 0.000 0.530 380 K N 7.239 127.587 120.400 -0.086 0.000 2.472 380 K HA -0.045 4.284 4.320 0.015 0.000 0.280 380 K C 0.851 177.441 176.600 -0.016 0.000 1.028 380 K CA 0.620 56.874 56.287 -0.056 0.000 1.045 380 K CB 0.036 32.510 32.500 -0.044 0.000 0.902 380 K HN 0.561 nan 8.250 nan 0.000 0.478 381 N N 2.271 120.974 118.700 0.006 0.000 2.857 381 N HA -0.223 4.526 4.740 0.015 0.000 0.242 381 N C 1.046 176.604 175.510 0.079 0.000 0.983 381 N CA 1.356 54.433 53.050 0.045 0.000 0.934 381 N CB -1.477 37.029 38.487 0.032 0.000 1.115 381 N HN 0.814 nan 8.380 nan 0.000 0.593 382 G N -0.018 108.820 108.800 0.062 0.000 2.562 382 G HA2 -0.300 3.669 3.960 0.015 0.000 0.223 382 G HA3 -0.300 3.669 3.960 0.015 0.000 0.223 382 G C 1.074 176.044 174.900 0.117 0.000 1.102 382 G CA 1.218 46.360 45.100 0.070 0.000 0.742 382 G HN 0.578 nan 8.290 nan 0.000 0.587 383 W N 1.846 123.156 121.300 0.017 0.000 2.584 383 W HA -0.019 4.649 4.660 0.014 0.000 0.264 383 W C 1.895 178.435 176.519 0.034 0.000 1.264 383 W CA 1.967 59.333 57.345 0.035 0.000 1.306 383 W CB -0.023 29.468 29.460 0.051 0.000 1.110 383 W HN 0.310 nan 8.180 nan 0.000 0.606 384 T N -2.859 111.857 114.554 0.269 0.000 2.975 384 T HA 0.255 4.614 4.350 0.015 0.000 0.257 384 T C 0.472 175.229 174.700 0.095 0.000 1.003 384 T CA -0.071 62.142 62.100 0.188 0.000 0.932 384 T CB 0.735 69.710 68.868 0.177 0.000 1.087 384 T HN -0.029 nan 8.240 nan 0.000 0.512 385 Q N 0.182 120.026 119.800 0.073 0.000 2.484 385 Q HA 0.502 4.851 4.340 0.015 0.000 0.285 385 Q C 0.087 176.102 176.000 0.024 0.000 1.097 385 Q CA -0.629 55.198 55.803 0.039 0.000 0.802 385 Q CB 1.891 30.649 28.738 0.032 0.000 1.444 385 Q HN 0.047 nan 8.270 nan 0.000 0.429 386 T N -0.334 114.224 114.554 0.007 0.000 3.317 386 T HA 0.016 4.375 4.350 0.015 0.000 0.250 386 T C 0.587 175.290 174.700 0.005 0.000 1.106 386 T CA 0.127 62.225 62.100 -0.003 0.000 0.986 386 T CB -0.369 68.478 68.868 -0.036 0.000 1.010 386 T HN 0.522 nan 8.240 nan 0.000 0.560 387 S N 1.537 117.244 115.700 0.011 0.000 2.553 387 S HA -0.032 4.446 4.470 0.015 0.000 0.293 387 S C 0.771 175.380 174.600 0.014 0.000 1.296 387 S CA 0.321 58.526 58.200 0.009 0.000 1.046 387 S CB 0.191 63.396 63.200 0.008 0.000 0.810 387 S HN 0.763 nan 8.310 nan 0.000 0.505 388 K N 1.874 122.278 120.400 0.008 0.000 2.706 388 K HA 0.318 4.647 4.320 0.015 0.000 0.203 388 K C -0.427 176.170 176.600 -0.005 0.000 1.102 388 K CA -0.412 55.883 56.287 0.012 0.000 1.058 388 K CB 0.247 32.763 32.500 0.026 0.000 0.779 388 K HN 0.596 nan 8.250 nan 0.000 0.483 389 E N 2.661 122.853 120.200 -0.015 0.000 1.996 389 E HA 0.033 4.392 4.350 0.015 0.000 0.280 389 E C -0.815 175.759 176.600 -0.043 0.000 1.092 389 E CA -0.286 56.099 56.400 -0.024 0.000 0.862 389 E CB 0.722 30.409 29.700 -0.022 0.000 1.066 389 E HN 0.282 nan 8.360 nan 0.000 0.396 390 Q N 4.504 124.279 119.800 -0.041 0.000 2.227 390 Q HA 0.439 4.788 4.340 0.015 0.000 0.245 390 Q C -0.189 175.778 176.000 -0.055 0.000 0.926 390 Q CA -0.480 55.287 55.803 -0.059 0.000 0.895 390 Q CB 0.759 29.474 28.738 -0.040 0.000 1.230 390 Q HN 0.771 nan 8.270 nan 0.000 0.450 391 I N 0.968 121.491 120.570 -0.079 0.000 2.558 391 I HA 0.384 4.562 4.170 0.015 0.000 0.318 391 I C -0.598 175.482 176.117 -0.061 0.000 1.559 391 I CA -0.438 60.829 61.300 -0.054 0.000 0.767 391 I CB 0.159 38.128 38.000 -0.051 0.000 1.920 391 I HN 0.661 nan 8.210 nan 0.000 0.612 395 Q N 2.512 122.508 119.800 0.326 0.000 2.268 395 Q HA 0.492 4.841 4.340 0.015 0.000 0.266 395 Q C -1.801 174.367 176.000 0.280 0.000 1.006 395 Q CA -0.921 55.059 55.803 0.295 0.000 0.824 395 Q CB 2.270 31.210 28.738 0.337 0.000 1.306 395 Q HN 0.261 nan 8.270 nan 0.000 0.424 396 V N 3.707 123.767 119.914 0.243 0.000 2.567 396 V HA 0.301 4.430 4.120 0.015 0.000 0.289 396 V C 0.327 176.619 176.094 0.331 0.000 1.049 396 V CA -0.451 61.992 62.300 0.239 0.000 0.969 396 V CB 1.527 33.442 31.823 0.154 0.000 0.995 396 V HN 0.889 nan 8.190 nan 0.000 0.471 397 V N 3.793 123.966 119.914 0.431 0.000 3.604 397 V HA 0.211 4.340 4.120 0.015 0.000 0.277 397 V C -0.026 176.336 176.094 0.446 0.000 1.399 397 V CA 0.391 63.042 62.300 0.585 0.000 1.034 397 V CB 1.344 33.598 31.823 0.718 0.000 0.824 397 V HN 0.622 nan 8.190 nan 0.000 0.439 398 V N 1.986 122.103 119.914 0.339 0.000 2.559 398 V HA 0.292 4.420 4.120 0.015 0.000 0.289 398 V C -0.906 175.274 176.094 0.144 0.000 1.036 398 V CA -1.289 61.158 62.300 0.246 0.000 0.887 398 V CB 1.824 33.842 31.823 0.326 0.000 1.022 398 V HN 0.562 nan 8.190 nan 0.000 0.442 399 D N 2.309 122.735 120.400 0.043 0.000 2.362 399 D HA -0.040 4.609 4.640 0.015 0.000 0.238 399 D C 0.819 177.103 176.300 -0.027 0.000 1.212 399 D CA -0.065 53.932 54.000 -0.005 0.000 0.902 399 D CB 0.513 41.276 40.800 -0.062 0.000 1.180 399 D HN 0.479 nan 8.370 nan 0.000 0.445 400 N N -0.628 118.046 118.700 -0.044 0.000 2.567 400 N HA 0.005 4.754 4.740 0.015 0.000 0.195 400 N C 0.492 175.904 175.510 -0.164 0.000 1.242 400 N CA -0.078 52.930 53.050 -0.069 0.000 0.884 400 N CB -0.094 38.368 38.487 -0.042 0.000 1.007 400 N HN 0.379 nan 8.380 nan 0.000 0.450 401 L N -0.463 120.635 121.223 -0.209 0.000 2.728 401 L HA 0.246 4.595 4.340 0.015 0.000 0.238 401 L C -0.452 176.148 176.870 -0.451 0.000 1.143 401 L CA -0.070 54.584 54.840 -0.310 0.000 0.937 401 L CB 0.110 42.019 42.059 -0.249 0.000 1.225 401 L HN 0.096 nan 8.230 nan 0.000 0.507 402 N N -0.552 117.919 118.700 -0.381 0.000 2.296 402 N HA 0.188 4.937 4.740 0.015 0.000 0.294 402 N C -1.154 174.222 175.510 -0.224 0.000 1.033 402 N CA -0.471 52.361 53.050 -0.363 0.000 0.839 402 N CB 1.242 39.629 38.487 -0.166 0.000 1.395 402 N HN -0.016 nan 8.380 nan 0.000 0.479 403 W N 1.499 122.821 121.300 0.037 0.000 2.231 403 W HA 0.039 4.708 4.660 0.014 0.000 0.341 403 W C 1.441 178.037 176.519 0.129 0.000 1.298 403 W CA -0.105 57.282 57.345 0.070 0.000 1.266 403 W CB 0.495 29.980 29.460 0.042 0.000 1.172 403 W HN 0.554 nan 8.180 nan 0.000 0.568 404 S N 1.730 117.721 115.700 0.486 0.000 4.353 404 S HA 0.956 5.435 4.470 0.015 0.000 0.229 404 S C 0.347 175.165 174.600 0.363 0.000 1.098 404 S CA -0.111 58.320 58.200 0.385 0.000 1.695 404 S CB 1.329 64.776 63.200 0.411 0.000 1.097 404 S HN 1.072 nan 8.310 nan 0.000 0.745 405 G N -0.001 109.027 108.800 0.380 0.000 2.181 405 G HA2 0.154 4.123 3.960 0.015 0.000 0.098 405 G HA3 0.154 4.123 3.960 0.015 0.000 0.098 405 G C -1.355 173.809 174.900 0.440 0.000 1.237 405 G CA -0.474 44.864 45.100 0.398 0.000 1.238 405 G HN 0.647 nan 8.290 nan 0.000 0.468 406 Y N 1.907 122.355 120.300 0.248 0.000 2.459 406 Y HA 0.452 5.011 4.550 0.014 0.000 0.349 406 Y C 1.198 177.105 175.900 0.012 0.000 1.266 406 Y CA 0.232 58.485 58.100 0.255 0.000 1.483 406 Y CB 1.019 39.759 38.460 0.466 0.000 1.362 406 Y HN 1.151 nan 8.280 nan 0.000 0.628 407 S N -0.284 115.204 115.700 -0.353 0.000 2.561 407 S HA 0.631 5.110 4.470 0.015 0.000 0.292 407 S C -0.740 173.145 174.600 -1.191 0.000 1.107 407 S CA -0.576 56.910 58.200 -1.190 0.000 0.969 407 S CB 0.640 63.400 63.200 -0.733 0.000 1.150 407 S HN 1.004 nan 8.310 nan 0.000 0.451 408 G N 1.443 108.994 108.800 -2.081 0.000 2.685 408 G HA2 0.818 4.787 3.960 0.015 0.000 0.298 408 G HA3 0.818 4.787 3.960 0.015 0.000 0.298 408 G C -0.226 174.363 174.900 -0.519 0.000 1.277 408 G CA -0.388 44.318 45.100 -0.657 0.000 0.986 408 G HN 1.337 nan 8.290 nan 0.000 0.487 409 S N -1.266 114.462 115.700 0.047 0.000 2.713 409 S HA 0.928 5.406 4.470 0.015 0.000 0.296 409 S C -0.519 174.561 174.600 0.801 0.000 1.114 409 S CA -0.205 58.165 58.200 0.283 0.000 0.997 409 S CB 1.291 64.476 63.200 -0.025 0.000 1.249 409 S HN 2.077 nan 8.310 nan 0.000 0.534 410 F N -3.853 116.335 119.950 0.397 0.000 2.817 410 F HA 0.479 5.014 4.527 0.014 0.000 0.331 410 F C -1.550 174.514 175.800 0.439 0.000 1.084 410 F CA -1.019 57.221 58.000 0.399 0.000 0.848 410 F CB 0.025 39.248 39.000 0.373 0.000 2.518 410 F HN 0.690 nan 8.300 nan 0.000 0.401 411 T N 2.419 117.083 114.554 0.183 0.000 2.924 411 T HA 0.774 5.133 4.350 0.015 0.000 0.291 411 T C 0.161 174.926 174.700 0.108 0.000 1.045 411 T CA -0.691 61.434 62.100 0.041 0.000 1.015 411 T CB 2.039 71.010 68.868 0.173 0.000 1.103 411 T HN 0.732 nan 8.240 nan 0.000 0.496 412 L N 0.664 121.910 121.223 0.038 0.000 2.826 412 L HA 0.480 4.829 4.340 0.015 0.000 0.160 412 L C 1.410 178.334 176.870 0.090 0.000 1.810 412 L CA 0.095 54.999 54.840 0.108 0.000 2.452 412 L CB 0.142 42.223 42.059 0.035 0.000 2.919 412 L HN 1.014 nan 8.230 nan 0.000 0.622 413 S N -2.995 112.695 115.700 -0.018 0.000 1.276 413 S HA -0.090 4.389 4.470 0.015 0.000 0.252 413 S C 1.052 175.628 174.600 -0.040 0.000 0.626 413 S CA 0.689 58.862 58.200 -0.046 0.000 0.960 413 S CB -1.433 61.738 63.200 -0.048 0.000 0.898 413 S HN 1.590 nan 8.310 nan 0.000 0.487 414 G N 2.633 111.419 108.800 -0.023 0.000 2.225 414 G HA2 -0.277 3.691 3.960 0.015 0.000 0.254 414 G HA3 -0.277 3.691 3.960 0.015 0.000 0.254 414 G C 0.108 174.997 174.900 -0.018 0.000 0.988 414 G CA 0.678 45.766 45.100 -0.019 0.000 0.625 414 G HN 0.826 nan 8.290 nan 0.000 0.527 415 K N 1.183 121.568 120.400 -0.024 0.000 2.234 415 K HA 0.215 4.543 4.320 0.015 0.000 0.251 415 K C 1.018 177.611 176.600 -0.011 0.000 1.011 415 K CA 0.514 56.788 56.287 -0.022 0.000 0.889 415 K CB 0.249 32.729 32.500 -0.033 0.000 1.011 415 K HN 0.499 nan 8.250 nan 0.000 0.505 416 D N -0.825 119.569 120.400 -0.009 0.000 2.340 416 D HA 0.035 4.684 4.640 0.015 0.000 0.217 416 D C 0.503 176.803 176.300 -0.000 0.000 1.081 416 D CA -0.206 53.793 54.000 -0.002 0.000 0.842 416 D CB -0.454 40.345 40.800 -0.002 0.000 0.934 416 D HN 0.410 nan 8.370 nan 0.000 0.511 417 c N -1.344 117.253 118.600 -0.005 0.000 2.985 417 c HA 0.558 5.137 4.570 0.015 0.000 0.314 417 c C -0.021 174.067 174.090 -0.004 0.000 1.215 417 c CA -1.322 55.006 56.329 -0.001 0.000 1.414 417 c CB 0.623 43.128 42.510 -0.008 0.000 1.842 417 c HN 0.110 nan 8.230 nan 0.000 0.477 418 L N 2.959 124.192 121.223 0.016 0.000 2.704 418 L HA 0.135 4.484 4.340 0.015 0.000 0.279 418 L C 0.330 177.190 176.870 -0.016 0.000 1.147 418 L CA 0.157 55.013 54.840 0.027 0.000 0.994 418 L CB -0.017 42.091 42.059 0.082 0.000 1.332 418 L HN 0.669 nan 8.230 nan 0.000 0.471 419 V N 6.543 126.424 119.914 -0.055 0.000 2.458 419 V HA 0.042 4.170 4.120 0.015 0.000 0.287 419 V C -1.527 174.459 176.094 -0.180 0.000 1.009 419 V CA -0.911 61.311 62.300 -0.131 0.000 1.091 419 V CB 0.136 31.880 31.823 -0.132 0.000 0.960 419 V HN 0.568 nan 8.190 nan 0.000 0.476 420 P HA 0.415 nan 4.420 nan 0.000 0.285 420 P C -0.857 176.206 177.300 -0.396 0.000 1.259 420 P CA -0.283 62.516 63.100 -0.501 0.000 0.794 420 P CB 1.394 32.437 31.700 -1.095 0.000 0.940 421 c N 3.058 121.447 118.600 -0.351 0.000 3.285 421 c HA 0.866 5.445 4.570 0.015 0.000 0.320 421 c C -0.425 173.638 174.090 -0.045 0.000 1.411 421 c CA -0.335 55.823 56.329 -0.285 0.000 1.429 421 c CB 1.313 43.492 42.510 -0.552 0.000 1.812 421 c HN 0.747 nan 8.230 nan 0.000 0.454 422 F N -0.940 119.055 119.950 0.075 0.000 2.773 422 F HA 0.857 5.394 4.527 0.016 0.000 0.314 422 F C -1.559 174.303 175.800 0.104 0.000 1.160 422 F CA -1.254 56.755 58.000 0.015 0.000 0.920 422 F CB 0.720 39.189 39.000 -0.885 0.000 1.323 422 F HN 0.830 nan 8.300 nan 0.000 0.457 423 W N 0.605 122.037 121.300 0.221 0.000 2.902 423 W HA 0.873 5.542 4.660 0.016 0.000 0.346 423 W C -2.228 174.299 176.519 0.012 0.000 1.139 423 W CA -1.626 55.745 57.345 0.043 0.000 1.139 423 W CB 0.922 30.384 29.460 0.003 0.000 1.439 423 W HN 0.514 nan 8.180 nan 0.000 0.558 424 V N 1.289 121.327 119.914 0.207 0.000 2.531 424 V HA 0.207 4.336 4.120 0.015 0.000 0.301 424 V C -0.249 176.050 176.094 0.342 0.000 1.034 424 V CA -0.779 61.492 62.300 -0.048 0.000 0.865 424 V CB 1.553 33.248 31.823 -0.213 0.000 0.995 424 V HN 0.610 nan 8.190 nan 0.000 0.424 425 E N 5.063 125.536 120.200 0.455 0.000 2.227 425 E HA 0.519 4.878 4.350 0.015 0.000 0.282 425 E C -1.019 175.759 176.600 0.297 0.000 1.015 425 E CA -0.604 56.059 56.400 0.438 0.000 0.823 425 E CB 1.124 31.159 29.700 0.558 0.000 1.081 425 E HN 0.661 nan 8.360 nan 0.000 0.396 426 M N 6.067 125.812 119.600 0.242 0.000 2.027 426 M HA 0.349 4.838 4.480 0.015 0.000 0.329 426 M C -0.434 175.992 176.300 0.210 0.000 0.971 426 M CA -0.492 54.957 55.300 0.248 0.000 0.933 426 M CB 0.836 33.583 32.600 0.245 0.000 1.392 426 M HN 0.402 nan 8.290 nan 0.000 0.394 427 I N 2.800 123.483 120.570 0.189 0.000 2.945 427 I HA 0.442 4.621 4.170 0.015 0.000 0.292 427 I C 0.461 176.605 176.117 0.046 0.000 1.093 427 I CA -0.557 60.792 61.300 0.082 0.000 1.336 427 I CB 0.453 38.456 38.000 0.006 0.000 1.435 427 I HN 0.572 nan 8.210 nan 0.000 0.593 428 R N 1.659 122.105 120.500 -0.090 0.000 2.734 428 R HA 0.565 4.913 4.340 0.015 0.000 0.271 428 R C -0.179 175.776 176.300 -0.575 0.000 1.021 428 R CA -0.207 55.773 56.100 -0.200 0.000 0.893 428 R CB 1.006 31.321 30.300 0.024 0.000 1.244 428 R HN 0.931 nan 8.270 nan 0.000 0.464 429 G N 1.569 109.961 108.800 -0.679 0.000 2.601 429 G HA2 -0.320 3.648 3.960 0.015 0.000 0.252 429 G HA3 -0.320 3.648 3.960 0.015 0.000 0.252 429 G C -0.747 173.765 174.900 -0.646 0.000 1.294 429 G CA -0.133 44.416 45.100 -0.918 0.000 0.912 429 G HN 0.522 nan 8.290 nan 0.000 0.574 430 K N 1.796 121.847 120.400 -0.583 0.000 2.559 430 K HA 0.055 4.383 4.320 0.015 0.000 0.279 430 K C -0.988 175.407 176.600 -0.340 0.000 0.967 430 K CA -0.015 56.046 56.287 -0.377 0.000 1.000 430 K CB 0.843 33.174 32.500 -0.281 0.000 0.890 430 K HN 0.350 nan 8.250 nan 0.000 0.501 431 P HA -0.101 nan 4.420 nan 0.000 0.221 431 P C 0.716 177.844 177.300 -0.287 0.000 1.155 431 P CA 1.071 64.025 63.100 -0.244 0.000 0.812 431 P CB 0.353 31.941 31.700 -0.186 0.000 0.801 432 E N 0.523 120.475 120.200 -0.412 0.000 2.160 432 E HA -0.123 4.235 4.350 0.015 0.000 0.195 432 E C 0.686 177.093 176.600 -0.322 0.000 0.991 432 E CA 1.161 57.270 56.400 -0.486 0.000 0.810 432 E CB -0.211 28.851 29.700 -1.065 0.000 0.742 432 E HN 0.459 nan 8.360 nan 0.000 0.466 436 T N -0.107 114.346 114.554 -0.169 0.000 2.868 436 T HA 0.365 4.724 4.350 0.015 0.000 0.306 436 T C 0.994 175.620 174.700 -0.123 0.000 1.224 436 T CA -0.966 61.042 62.100 -0.152 0.000 1.012 436 T CB 1.029 69.563 68.868 -0.557 0.000 1.221 436 T HN 0.420 nan 8.240 nan 0.000 0.499 437 I N -1.377 119.249 120.570 0.093 0.000 3.564 437 I HA 0.381 4.560 4.170 0.015 0.000 0.294 437 I C 0.295 176.500 176.117 0.147 0.000 1.289 437 I CA -0.609 60.752 61.300 0.102 0.000 1.325 437 I CB -0.153 37.935 38.000 0.147 0.000 1.039 437 I HN 0.629 nan 8.210 nan 0.000 0.474 438 W N 0.701 121.991 121.300 -0.016 0.000 2.967 438 W HA 0.762 5.431 4.660 0.015 0.000 0.342 438 W C -1.305 175.195 176.519 -0.032 0.000 1.162 438 W CA -1.129 56.210 57.345 -0.010 0.000 1.085 438 W CB 0.549 30.022 29.460 0.021 0.000 1.460 438 W HN -0.298 nan 8.180 nan 0.000 0.584 439 T N 1.381 115.942 114.554 0.011 0.000 2.993 439 T HA 0.512 4.871 4.350 0.015 0.000 0.312 439 T C -1.178 173.625 174.700 0.171 0.000 1.115 439 T CA -0.226 61.769 62.100 -0.175 0.000 1.027 439 T CB 2.199 70.974 68.868 -0.155 0.000 1.116 439 T HN 0.623 nan 8.240 nan 0.000 0.464 440 S N 0.939 116.725 115.700 0.144 0.000 2.714 440 S HA 0.889 5.368 4.470 0.015 0.000 0.280 440 S C -1.649 173.042 174.600 0.150 0.000 1.200 440 S CA -0.120 58.221 58.200 0.236 0.000 0.900 440 S CB 1.035 64.505 63.200 0.450 0.000 1.235 440 S HN 1.267 nan 8.310 nan 0.000 0.512 441 S N 0.100 115.883 115.700 0.139 0.000 2.636 441 S HA 0.816 5.295 4.470 0.015 0.000 0.268 441 S C -0.908 173.751 174.600 0.097 0.000 1.159 441 S CA -0.455 57.815 58.200 0.117 0.000 0.815 441 S CB 1.126 64.377 63.200 0.085 0.000 1.130 441 S HN 0.920 nan 8.310 nan 0.000 0.471 442 S N -0.143 115.624 115.700 0.111 0.000 2.671 442 S HA 0.928 5.407 4.470 0.015 0.000 0.299 442 S C -0.943 173.713 174.600 0.093 0.000 1.116 442 S CA -0.111 58.138 58.200 0.081 0.000 0.912 442 S CB 1.428 64.695 63.200 0.112 0.000 1.130 442 S HN 1.559 nan 8.310 nan 0.000 0.501 443 S N 1.347 117.083 115.700 0.061 0.000 2.599 443 S HA 0.791 5.270 4.470 0.015 0.000 0.287 443 S C -1.031 173.621 174.600 0.086 0.000 1.105 443 S CA -0.780 57.478 58.200 0.098 0.000 0.899 443 S CB 1.410 64.625 63.200 0.024 0.000 1.100 443 S HN 0.878 nan 8.310 nan 0.000 0.482 444 I N 1.211 121.856 120.570 0.125 0.000 2.569 444 I HA 0.630 4.809 4.170 0.015 0.000 0.290 444 I C -1.922 174.221 176.117 0.044 0.000 1.088 444 I CA -1.046 60.293 61.300 0.064 0.000 1.047 444 I CB 1.796 39.865 38.000 0.114 0.000 1.237 444 I HN 0.589 nan 8.210 nan 0.000 0.421 445 V N 7.755 127.648 119.914 -0.035 0.000 2.384 445 V HA 0.502 4.630 4.120 0.015 0.000 0.287 445 V C 0.054 176.081 176.094 -0.112 0.000 1.020 445 V CA -0.542 61.745 62.300 -0.021 0.000 0.850 445 V CB 1.328 33.141 31.823 -0.016 0.000 0.987 445 V HN 0.629 nan 8.190 nan 0.000 0.436 446 M N 3.533 122.909 119.600 -0.374 0.000 2.578 446 M HA 0.591 5.079 4.480 0.015 0.000 0.321 446 M C -0.646 175.475 176.300 -0.297 0.000 1.182 446 M CA -0.397 54.624 55.300 -0.464 0.000 0.965 446 M CB 1.584 33.659 32.600 -0.876 0.000 1.694 446 M HN 0.636 nan 8.290 nan 0.000 0.461 447 c N 0.772 119.343 118.600 -0.049 0.000 2.701 447 c HA 0.603 5.182 4.570 0.015 0.000 0.336 447 c C 1.393 175.436 174.090 -0.078 0.000 1.123 447 c CA -0.495 55.841 56.329 0.010 0.000 1.326 447 c CB 1.134 43.596 42.510 -0.080 0.000 1.833 447 c HN 1.114 nan 8.230 nan 0.000 0.473 448 G N 1.987 110.629 108.800 -0.264 0.000 3.955 448 G HA2 0.052 4.021 3.960 0.015 0.000 0.508 448 G HA3 0.052 4.021 3.960 0.015 0.000 0.508 448 G C 0.411 174.965 174.900 -0.577 0.000 0.858 448 G CA 1.473 46.098 45.100 -0.792 0.000 0.716 448 G HN 1.815 nan 8.290 nan 0.000 1.436 449 V N -2.028 117.666 119.914 -0.366 0.000 3.300 449 V HA -0.104 4.025 4.120 0.015 0.000 0.475 449 V C -1.067 174.952 176.094 -0.124 0.000 0.682 449 V CA 0.668 62.849 62.300 -0.199 0.000 2.018 449 V CB 0.104 31.822 31.823 -0.175 0.000 2.473 449 V HN 0.968 nan 8.190 nan 0.000 0.500 450 D N 3.483 123.936 120.400 0.089 0.000 2.894 450 D HA 0.430 5.079 4.640 0.015 0.000 0.273 450 D C -0.953 175.438 176.300 0.153 0.000 1.328 450 D CA 0.384 54.439 54.000 0.091 0.000 0.845 450 D CB 0.150 40.977 40.800 0.046 0.000 1.072 450 D HN 0.415 nan 8.370 nan 0.000 0.484 451 Y N 0.399 120.659 120.300 -0.066 0.000 2.457 451 Y HA 0.186 4.745 4.550 0.016 0.000 0.343 451 Y C 0.344 176.247 175.900 0.005 0.000 0.994 451 Y CA -1.241 56.845 58.100 -0.022 0.000 1.031 451 Y CB 1.585 40.029 38.460 -0.027 0.000 1.246 451 Y HN -0.158 nan 8.280 nan 0.000 0.449 452 E N 2.979 123.271 120.200 0.154 0.000 2.220 452 E HA 0.289 4.648 4.350 0.015 0.000 0.272 452 E C -1.117 175.588 176.600 0.175 0.000 1.099 452 E CA -0.138 56.361 56.400 0.165 0.000 0.907 452 E CB 0.611 30.398 29.700 0.146 0.000 1.022 452 E HN 0.449 nan 8.360 nan 0.000 0.428 453 V N 4.142 124.169 119.914 0.187 0.000 2.461 453 V HA 0.227 4.356 4.120 0.015 0.000 0.275 453 V C 0.624 176.849 176.094 0.218 0.000 1.047 453 V CA -0.479 61.940 62.300 0.198 0.000 0.955 453 V CB 0.934 32.890 31.823 0.222 0.000 0.988 453 V HN 0.812 nan 8.190 nan 0.000 0.471 454 A N 4.361 127.287 122.820 0.176 0.000 2.531 454 A HA 0.201 4.529 4.320 0.015 0.000 0.236 454 A C 0.173 177.875 177.584 0.198 0.000 1.062 454 A CA -0.359 51.769 52.037 0.153 0.000 0.760 454 A CB -0.117 18.931 19.000 0.080 0.000 0.995 454 A HN 0.845 nan 8.150 nan 0.000 0.501 455 D N 0.187 120.698 120.400 0.186 0.000 2.424 455 D HA 0.417 5.065 4.640 0.015 0.000 0.244 455 D C -0.403 176.027 176.300 0.217 0.000 1.134 455 D CA 0.821 54.942 54.000 0.202 0.000 0.881 455 D CB 0.458 41.356 40.800 0.163 0.000 1.191 455 D HN 0.562 nan 8.370 nan 0.000 0.445 456 W N 0.240 121.423 121.300 -0.195 0.000 2.959 456 W HA 0.355 5.023 4.660 0.014 0.000 0.358 456 W C -1.126 175.111 176.519 -0.470 0.000 1.228 456 W CA -0.727 56.338 57.345 -0.467 0.000 1.183 456 W CB 1.095 30.010 29.460 -0.908 0.000 1.467 456 W HN 0.108 nan 8.180 nan 0.000 0.578 457 S N 1.640 116.791 115.700 -0.915 0.000 2.552 457 S HA 0.530 5.009 4.470 0.015 0.000 0.314 457 S C -1.163 172.967 174.600 -0.783 0.000 1.099 457 S CA -0.426 57.440 58.200 -0.557 0.000 1.070 457 S CB 0.426 63.451 63.200 -0.291 0.000 0.998 457 S HN 0.418 nan 8.310 nan 0.000 0.474 458 W N 6.905 128.134 121.300 -0.118 0.000 1.931 458 W HA 0.214 4.884 4.660 0.017 0.000 0.346 458 W C 0.785 177.226 176.519 -0.130 0.000 0.775 458 W CA -0.619 56.644 57.345 -0.136 0.000 2.738 458 W CB -0.338 29.178 29.460 0.093 0.000 1.908 458 W HN 0.810 nan 8.180 nan 0.000 0.665 459 H N -1.359 117.766 119.070 0.092 0.000 2.801 459 H HA 0.003 4.568 4.556 0.015 0.000 0.377 459 H C 0.931 176.326 175.328 0.111 0.000 1.304 459 H CA 0.321 56.424 56.048 0.093 0.000 1.451 459 H CB 1.152 30.918 29.762 0.006 0.000 1.474 459 H HN 0.000 nan 8.280 nan 0.000 0.620 460 D N 1.000 121.579 120.400 0.297 0.000 2.286 460 D HA -0.177 4.472 4.640 0.015 0.000 0.197 460 D C 1.796 178.228 176.300 0.219 0.000 1.015 460 D CA 3.863 58.003 54.000 0.233 0.000 0.871 460 D CB -0.703 40.242 40.800 0.242 0.000 1.044 460 D HN 0.959 nan 8.370 nan 0.000 0.459 461 G N -1.288 107.683 108.800 0.284 0.000 2.278 461 G HA2 -0.080 3.888 3.960 0.015 0.000 0.210 461 G HA3 -0.080 3.888 3.960 0.015 0.000 0.210 461 G C 0.478 175.488 174.900 0.184 0.000 1.000 461 G CA 0.578 45.821 45.100 0.239 0.000 0.635 461 G HN 0.850 nan 8.290 nan 0.000 0.495 462 A N 0.367 123.301 122.820 0.190 0.000 2.547 462 A HA 0.501 4.830 4.320 0.015 0.000 0.233 462 A C 0.531 178.195 177.584 0.134 0.000 1.067 462 A CA 0.830 52.985 52.037 0.197 0.000 0.763 462 A CB -0.013 19.091 19.000 0.174 0.000 1.007 462 A HN 0.922 nan 8.150 nan 0.000 0.506 463 I N 2.884 123.553 120.570 0.165 0.000 2.347 463 I HA 0.186 4.365 4.170 0.015 0.000 0.283 463 I C -0.382 175.770 176.117 0.058 0.000 1.058 463 I CA 0.046 61.417 61.300 0.118 0.000 1.202 463 I CB 0.193 38.282 38.000 0.149 0.000 1.386 463 I HN 0.440 nan 8.210 nan 0.000 0.475 464 L N 7.319 128.543 121.223 0.002 0.000 2.375 464 L HA 0.514 4.862 4.340 0.015 0.000 0.271 464 L C -1.611 175.287 176.870 0.047 0.000 1.107 464 L CA -1.617 53.215 54.840 -0.015 0.000 0.806 464 L CB 0.393 42.442 42.059 -0.018 0.000 1.146 464 L HN 0.391 nan 8.230 nan 0.000 0.447 465 P HA 0.331 nan 4.420 nan 0.000 0.279 465 P C -0.758 176.658 177.300 0.193 0.000 1.276 465 P CA -0.447 62.729 63.100 0.127 0.000 0.801 465 P CB 0.853 32.639 31.700 0.144 0.000 1.127 466 F N -0.190 119.871 119.950 0.185 0.000 2.251 466 F HA 0.117 4.652 4.527 0.015 0.000 0.302 466 F C 1.514 177.323 175.800 0.015 0.000 1.143 466 F CA -0.705 57.314 58.000 0.033 0.000 1.104 466 F CB -0.771 38.146 39.000 -0.138 0.000 1.516 466 F HN 0.234 nan 8.300 nan 0.000 0.511 467 D N 0.815 121.322 120.400 0.178 0.000 2.404 467 D HA -0.008 4.641 4.640 0.015 0.000 0.256 467 D C 0.734 177.076 176.300 0.071 0.000 1.189 467 D CA 0.439 54.478 54.000 0.064 0.000 0.965 467 D CB -0.856 39.928 40.800 -0.027 0.000 0.901 467 D HN 0.229 nan 8.370 nan 0.000 0.517 468 I N 0.000 120.655 120.570 0.142 0.000 2.984 468 I HA 0.000 4.179 4.170 0.015 0.000 0.288 468 I CA 0.000 61.388 61.300 0.146 0.000 1.566 468 I CB 0.000 38.096 38.000 0.159 0.000 1.214 468 I HN 0.000 nan 8.210 nan 0.000 0.494