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 2ht8_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 0.000 176.875 176.870 0.008 0.000 1.165 12 L CA 0.000 54.855 54.840 0.026 0.000 0.813 12 L CB 0.000 42.089 42.059 0.050 0.000 0.961 84 Y N 1.898 122.229 120.300 0.052 0.000 2.597 84 Y HA 0.239 4.798 4.550 0.015 0.000 0.336 84 Y C 1.054 176.990 175.900 0.060 0.000 1.216 84 Y CA -0.615 57.521 58.100 0.060 0.000 1.463 84 Y CB 0.625 39.119 38.460 0.057 0.000 1.303 84 Y HN 0.515 nan 8.280 nan 0.000 0.576 85 M N 5.420 125.187 119.600 0.278 0.000 2.108 85 M HA 0.195 4.684 4.480 0.014 0.000 0.347 85 M C -0.978 175.397 176.300 0.125 0.000 1.326 85 M CA -0.364 55.034 55.300 0.163 0.000 1.126 85 M CB 0.129 32.815 32.600 0.144 0.000 1.606 85 M HN 0.516 nan 8.290 nan 0.000 0.462 86 N N 4.829 123.593 118.700 0.107 0.000 2.399 86 N HA 0.096 4.844 4.740 0.014 0.000 0.259 86 N C -0.880 174.678 175.510 0.081 0.000 1.160 86 N CA 0.091 53.193 53.050 0.086 0.000 0.946 86 N CB 0.259 38.791 38.487 0.074 0.000 1.156 86 N HN 0.650 nan 8.380 nan 0.000 0.489 87 N N 0.997 119.747 118.700 0.083 0.000 2.635 87 N HA 0.028 4.777 4.740 0.014 0.000 0.307 87 N C 1.083 176.635 175.510 0.070 0.000 1.433 87 N CA 0.004 53.107 53.050 0.088 0.000 0.973 87 N CB 0.533 39.086 38.487 0.110 0.000 1.304 87 N HN 0.521 nan 8.380 nan 0.000 0.507 88 T N -2.968 111.621 114.554 0.058 0.000 3.009 88 T HA 0.089 4.448 4.350 0.014 0.000 0.258 88 T C 0.793 175.517 174.700 0.040 0.000 1.063 88 T CA 0.323 62.449 62.100 0.043 0.000 1.139 88 T CB 0.292 69.183 68.868 0.040 0.000 0.890 88 T HN 0.085 nan 8.240 nan 0.000 0.471 89 E N 1.656 121.883 120.200 0.045 0.000 2.468 89 E HA 0.458 4.817 4.350 0.014 0.000 0.263 89 E C 0.254 176.880 176.600 0.044 0.000 1.192 89 E CA 0.218 56.641 56.400 0.039 0.000 1.016 89 E CB 0.163 29.886 29.700 0.038 0.000 0.980 89 E HN 0.618 nan 8.360 nan 0.000 0.467 90 A N 1.604 124.443 122.820 0.033 0.000 2.271 90 A HA 0.362 4.691 4.320 0.014 0.000 0.288 90 A C -0.145 177.466 177.584 0.044 0.000 1.094 90 A CA -0.641 51.417 52.037 0.035 0.000 0.828 90 A CB 0.387 19.393 19.000 0.012 0.000 1.091 90 A HN 0.445 nan 8.150 nan 0.000 0.493 91 I N 0.412 121.019 120.570 0.062 0.000 2.696 91 I HA 0.068 4.246 4.170 0.014 0.000 0.284 91 I C 0.553 176.657 176.117 -0.022 0.000 1.129 91 I CA -0.036 61.286 61.300 0.036 0.000 1.410 91 I CB 0.220 38.252 38.000 0.054 0.000 1.399 91 I HN 0.552 nan 8.210 nan 0.000 0.579 92 c N 3.611 122.173 118.600 -0.064 0.000 2.656 92 c HA 0.103 4.681 4.570 0.014 0.000 0.391 92 c C 0.734 174.774 174.090 -0.084 0.000 1.300 92 c CA -0.383 55.902 56.329 -0.073 0.000 2.302 92 c CB 0.220 42.673 42.510 -0.095 0.000 2.655 92 c HN 0.699 nan 8.230 nan 0.000 0.656 93 D N 0.505 120.866 120.400 -0.064 0.000 2.329 93 D HA 0.542 5.191 4.640 0.014 0.000 0.232 93 D C -0.325 175.937 176.300 -0.064 0.000 1.088 93 D CA 0.193 54.173 54.000 -0.033 0.000 0.835 93 D CB 0.736 41.526 40.800 -0.018 0.000 1.078 93 D HN 0.791 nan 8.370 nan 0.000 0.495 94 A N 3.718 126.497 122.820 -0.067 0.000 2.340 94 A HA 0.472 4.800 4.320 0.014 0.000 0.331 94 A C 0.443 178.049 177.584 0.038 0.000 1.140 94 A CA -0.676 51.243 52.037 -0.198 0.000 0.801 94 A CB 1.157 19.763 19.000 -0.657 0.000 1.234 94 A HN 0.643 nan 8.150 nan 0.000 0.469 95 K N 0.718 121.108 120.400 -0.016 0.000 2.358 95 K HA 0.397 4.726 4.320 0.014 0.000 0.200 95 K C 0.500 177.191 176.600 0.151 0.000 1.030 95 K CA 0.595 56.992 56.287 0.184 0.000 1.097 95 K CB 0.832 33.376 32.500 0.073 0.000 0.862 95 K HN 0.924 nan 8.250 nan 0.000 0.534 96 G N 0.542 109.188 108.800 -0.257 0.000 2.338 96 G HA2 0.395 4.363 3.960 0.014 0.000 0.295 96 G HA3 0.395 4.363 3.960 0.014 0.000 0.295 96 G C -1.950 172.584 174.900 -0.609 0.000 1.461 96 G CA -0.945 43.950 45.100 -0.341 0.000 0.817 96 G HN -0.009 nan 8.290 nan 0.000 0.556 97 F N 0.356 120.234 119.950 -0.121 0.000 2.508 97 F HA 0.785 5.320 4.527 0.014 0.000 0.325 97 F C 0.670 176.450 175.800 -0.035 0.000 1.090 97 F CA -0.447 57.503 58.000 -0.082 0.000 0.945 97 F CB 2.641 41.643 39.000 0.003 0.000 1.156 97 F HN 0.721 nan 8.300 nan 0.000 0.463 98 A N 3.271 126.152 122.820 0.103 0.000 2.337 98 A HA 0.773 5.102 4.320 0.014 0.000 0.329 98 A C -2.733 174.789 177.584 -0.103 0.000 1.146 98 A CA -1.969 50.058 52.037 -0.016 0.000 0.800 98 A CB 0.765 19.733 19.000 -0.053 0.000 1.220 98 A HN 0.410 nan 8.150 nan 0.000 0.472 99 P HA 0.012 nan 4.420 nan 0.000 0.267 99 P C 0.023 177.259 177.300 -0.106 0.000 1.205 99 P CA 0.149 63.047 63.100 -0.337 0.000 0.765 99 P CB 0.531 31.792 31.700 -0.733 0.000 0.828 100 F N 3.107 122.937 119.950 -0.200 0.000 2.243 100 F HA 0.051 4.585 4.527 0.011 0.000 0.287 100 F C 0.989 176.723 175.800 -0.110 0.000 1.067 100 F CA 0.871 58.807 58.000 -0.107 0.000 1.304 100 F CB -0.217 38.764 39.000 -0.032 0.000 1.087 100 F HN 0.440 nan 8.300 nan 0.000 0.513 101 S N -0.616 115.097 115.700 0.022 0.000 2.727 101 S HA 0.509 4.988 4.470 0.014 0.000 0.278 101 S C -1.160 173.368 174.600 -0.120 0.000 1.186 101 S CA -0.977 57.158 58.200 -0.109 0.000 0.836 101 S CB 2.818 65.850 63.200 -0.279 0.000 1.186 101 S HN 0.219 nan 8.310 nan 0.000 0.499 102 K N 0.456 120.798 120.400 -0.096 0.000 2.587 102 K HA 0.260 4.588 4.320 0.014 0.000 0.256 102 K C -0.970 175.599 176.600 -0.051 0.000 0.974 102 K CA -0.186 56.071 56.287 -0.050 0.000 0.855 102 K CB 1.205 33.708 32.500 0.004 0.000 1.292 102 K HN 0.784 nan 8.250 nan 0.000 0.444 103 D N 2.752 123.115 120.400 -0.062 0.000 2.213 103 D HA -0.077 4.571 4.640 0.014 0.000 0.205 103 D C -0.267 176.008 176.300 -0.042 0.000 0.961 103 D CA 0.734 54.690 54.000 -0.073 0.000 0.853 103 D CB -0.188 40.545 40.800 -0.112 0.000 0.967 103 D HN 0.776 nan 8.370 nan 0.000 0.496 104 N N -0.565 118.129 118.700 -0.010 0.000 2.754 104 N HA -0.163 4.585 4.740 0.014 0.000 0.248 104 N C 1.083 176.592 175.510 -0.003 0.000 1.093 104 N CA -0.129 52.931 53.050 0.016 0.000 0.699 104 N CB -1.205 37.293 38.487 0.018 0.000 1.016 104 N HN 0.435 nan 8.380 nan 0.000 0.552 105 G N 0.766 109.548 108.800 -0.029 0.000 2.446 105 G HA2 -0.205 3.764 3.960 0.014 0.000 0.217 105 G HA3 -0.205 3.764 3.960 0.014 0.000 0.217 105 G C 1.352 176.241 174.900 -0.017 0.000 1.168 105 G CA 1.244 46.308 45.100 -0.060 0.000 0.771 105 G HN 0.453 nan 8.290 nan 0.000 0.551 106 I N -0.097 120.497 120.570 0.039 0.000 2.133 106 I HA -0.116 4.063 4.170 0.014 0.000 0.238 106 I C 3.013 179.267 176.117 0.230 0.000 1.074 106 I CA 0.981 62.349 61.300 0.114 0.000 1.342 106 I CB -0.384 37.692 38.000 0.127 0.000 1.053 106 I HN 0.069 nan 8.210 nan 0.000 0.404 107 R N 0.975 121.588 120.500 0.188 0.000 2.122 107 R HA -0.212 4.137 4.340 0.014 0.000 0.236 107 R C 2.356 178.697 176.300 0.068 0.000 1.129 107 R CA 1.958 58.161 56.100 0.172 0.000 0.925 107 R CB -0.583 29.784 30.300 0.111 0.000 0.850 107 R HN 0.317 nan 8.270 nan 0.000 0.431 108 I N -0.119 120.462 120.570 0.019 0.000 2.248 108 I HA -0.230 3.949 4.170 0.014 0.000 0.248 108 I C 2.375 178.446 176.117 -0.076 0.000 1.107 108 I CA 1.532 62.808 61.300 -0.040 0.000 1.373 108 I CB -0.658 37.311 38.000 -0.051 0.000 1.055 108 I HN 0.420 nan 8.210 nan 0.000 0.418 109 G N -0.579 108.196 108.800 -0.041 0.000 2.535 109 G HA2 -0.244 3.725 3.960 0.014 0.000 0.218 109 G HA3 -0.244 3.725 3.960 0.014 0.000 0.218 109 G C 1.683 176.467 174.900 -0.193 0.000 1.122 109 G CA 0.950 46.007 45.100 -0.073 0.000 0.769 109 G HN 0.398 nan 8.290 nan 0.000 0.549 110 S N -0.103 115.395 115.700 -0.337 0.000 2.402 110 S HA -0.050 4.429 4.470 0.014 0.000 0.229 110 S C 2.203 176.516 174.600 -0.479 0.000 1.021 110 S CA 1.610 59.304 58.200 -0.844 0.000 0.974 110 S CB -0.035 62.716 63.200 -0.748 0.000 0.800 110 S HN 0.581 nan 8.310 nan 0.000 0.484 111 R N -0.648 119.688 120.500 -0.274 0.000 2.412 111 R HA 0.312 4.661 4.340 0.014 0.000 0.212 111 R C 1.075 177.282 176.300 -0.155 0.000 0.878 111 R CA 0.578 56.563 56.100 -0.192 0.000 1.022 111 R CB -0.106 30.101 30.300 -0.155 0.000 1.265 111 R HN 0.324 nan 8.270 nan 0.000 0.620 112 G N -0.522 108.183 108.800 -0.158 0.000 2.557 112 G HA2 0.172 4.141 3.960 0.014 0.000 0.292 112 G HA3 0.172 4.141 3.960 0.014 0.000 0.292 112 G C -1.107 173.740 174.900 -0.089 0.000 1.237 112 G CA -0.627 44.361 45.100 -0.187 0.000 0.978 112 G HN 0.413 nan 8.290 nan 0.000 0.498 113 H N 0.293 119.238 119.070 -0.209 0.000 2.788 113 H HA 0.222 4.786 4.556 0.014 0.000 0.254 113 H C -0.242 174.825 175.328 -0.435 0.000 1.541 113 H CA -0.754 55.096 56.048 -0.329 0.000 1.295 113 H CB 0.311 29.834 29.762 -0.398 0.000 1.592 113 H HN -0.017 nan 8.280 nan 0.000 0.545 114 I N 2.285 122.718 120.570 -0.229 0.000 2.412 114 I HA 0.093 4.272 4.170 0.014 0.000 0.296 114 I C 0.292 176.244 176.117 -0.274 0.000 0.987 114 I CA -0.855 60.289 61.300 -0.260 0.000 1.180 114 I CB 0.636 38.530 38.000 -0.177 0.000 1.340 114 I HN 0.367 nan 8.210 nan 0.000 0.455 115 F N 4.631 124.432 119.950 -0.249 0.000 2.541 115 F HA 0.054 4.588 4.527 0.012 0.000 0.378 115 F C 0.886 176.569 175.800 -0.196 0.000 1.068 115 F CA 0.088 57.963 58.000 -0.209 0.000 1.199 115 F CB 0.844 39.706 39.000 -0.230 0.000 1.091 115 F HN 0.247 nan 8.300 nan 0.000 0.555 116 V N 7.859 127.820 119.914 0.078 0.000 2.529 116 V HA 0.322 4.450 4.120 0.014 0.000 0.292 116 V C -0.038 176.109 176.094 0.089 0.000 1.028 116 V CA 0.004 62.332 62.300 0.045 0.000 1.074 116 V CB -0.334 31.528 31.823 0.064 0.000 0.958 116 V HN 0.684 nan 8.190 nan 0.000 0.481 117 I N 3.669 124.262 120.570 0.039 0.000 3.673 117 I HA 0.929 5.107 4.170 0.014 0.000 0.294 117 I C -0.515 175.620 176.117 0.031 0.000 1.163 117 I CA -1.571 59.747 61.300 0.030 0.000 1.138 117 I CB 2.012 39.972 38.000 -0.067 0.000 1.348 117 I HN 0.746 nan 8.210 nan 0.000 0.455 118 R N -0.016 120.492 120.500 0.012 0.000 3.139 118 R HA 0.256 4.605 4.340 0.014 0.000 0.287 118 R C -1.741 174.538 176.300 -0.034 0.000 0.978 118 R CA -0.248 55.836 56.100 -0.025 0.000 0.837 118 R CB 0.431 30.714 30.300 -0.027 0.000 1.330 118 R HN 0.780 nan 8.270 nan 0.000 0.527 119 E N -0.292 119.842 120.200 -0.110 0.000 2.246 119 E HA -0.145 4.213 4.350 0.014 0.000 0.211 119 E C -2.443 174.174 176.600 0.027 0.000 1.278 119 E CA 1.272 57.648 56.400 -0.041 0.000 0.694 119 E CB -0.987 28.742 29.700 0.049 0.000 1.166 119 E HN 0.470 nan 8.360 nan 0.000 0.370 120 P HA 0.555 nan 4.420 nan 0.000 0.282 120 P C -0.464 176.369 177.300 -0.777 0.000 1.259 120 P CA -0.513 62.383 63.100 -0.341 0.000 0.826 120 P CB 0.793 32.298 31.700 -0.324 0.000 1.064 121 F N -1.783 117.667 119.950 -0.833 0.000 2.744 121 F HA 0.552 5.088 4.527 0.016 0.000 0.311 121 F C -2.137 173.366 175.800 -0.494 0.000 1.144 121 F CA -1.266 56.042 58.000 -1.152 0.000 0.938 121 F CB 0.441 39.244 39.000 -0.329 0.000 1.292 121 F HN 0.024 nan 8.300 nan 0.000 0.444 122 V N 1.915 121.718 119.914 -0.185 0.000 2.513 122 V HA 0.798 4.926 4.120 0.014 0.000 0.299 122 V C -0.565 175.446 176.094 -0.139 0.000 1.035 122 V CA -0.418 61.715 62.300 -0.277 0.000 0.889 122 V CB 1.418 32.851 31.823 -0.649 0.000 0.988 122 V HN 0.983 nan 8.190 nan 0.000 0.440 123 S N 3.290 119.053 115.700 0.105 0.000 2.548 123 S HA 0.612 5.091 4.470 0.014 0.000 0.276 123 S C -0.852 174.055 174.600 0.512 0.000 1.129 123 S CA -0.438 58.008 58.200 0.410 0.000 0.931 123 S CB 1.238 64.877 63.200 0.732 0.000 1.068 123 S HN 0.807 nan 8.310 nan 0.000 0.480 124 c N 3.189 122.057 118.600 0.447 0.000 2.454 124 c HA 0.938 5.517 4.570 0.014 0.000 0.336 124 c C 0.798 174.973 174.090 0.142 0.000 1.189 124 c CA -0.646 55.903 56.329 0.366 0.000 1.877 124 c CB 0.931 43.648 42.510 0.345 0.000 2.348 124 c HN 0.961 nan 8.230 nan 0.000 0.508 125 S N 1.564 117.219 115.700 -0.075 0.000 2.766 125 S HA 0.621 5.100 4.470 0.014 0.000 0.307 125 S C -2.570 171.878 174.600 -0.253 0.000 1.121 125 S CA -1.008 56.859 58.200 -0.554 0.000 0.980 125 S CB 1.409 63.800 63.200 -1.349 0.000 1.159 125 S HN 0.607 nan 8.310 nan 0.000 0.546 126 P HA 0.328 nan 4.420 nan 0.000 0.254 126 P C 0.109 177.366 177.300 -0.070 0.000 1.631 126 P CA 0.263 63.306 63.100 -0.095 0.000 0.861 126 P CB -0.579 31.092 31.700 -0.050 0.000 1.663 127 I N -1.194 119.333 120.570 -0.073 0.000 5.285 127 I HA 0.119 4.298 4.170 0.014 0.000 0.351 127 I C 0.419 176.552 176.117 0.027 0.000 1.206 127 I CA -0.039 61.249 61.300 -0.020 0.000 1.527 127 I CB 0.927 38.909 38.000 -0.030 0.000 1.694 127 I HN 0.061 nan 8.210 nan 0.000 0.585 128 E N -0.120 120.109 120.200 0.048 0.000 2.409 128 E HA 0.418 4.777 4.350 0.014 0.000 0.280 128 E C -1.656 175.042 176.600 0.164 0.000 1.079 128 E CA -0.863 55.600 56.400 0.105 0.000 0.840 128 E CB 1.836 31.586 29.700 0.083 0.000 1.309 128 E HN -0.055 nan 8.360 nan 0.000 0.447 129 c N 0.621 119.313 118.600 0.154 0.000 2.435 129 c HA 0.741 5.320 4.570 0.014 0.000 0.333 129 c C -0.328 173.727 174.090 -0.057 0.000 1.202 129 c CA -0.552 55.857 56.329 0.133 0.000 1.830 129 c CB 0.631 43.224 42.510 0.139 0.000 2.326 129 c HN 0.586 nan 8.230 nan 0.000 0.507 130 R N 0.551 120.939 120.500 -0.187 0.000 2.807 130 R HA 0.609 4.957 4.340 0.014 0.000 0.276 130 R C -1.052 174.837 176.300 -0.685 0.000 0.979 130 R CA -0.461 55.320 56.100 -0.531 0.000 0.928 130 R CB 1.664 31.425 30.300 -0.898 0.000 1.191 130 R HN 0.618 nan 8.270 nan 0.000 0.471 131 T N 2.803 116.963 114.554 -0.657 0.000 2.738 131 T HA 0.357 4.715 4.350 0.014 0.000 0.298 131 T C -0.640 173.621 174.700 -0.732 0.000 0.962 131 T CA -0.200 61.552 62.100 -0.580 0.000 0.972 131 T CB -0.044 68.603 68.868 -0.368 0.000 0.928 131 T HN 0.180 nan 8.240 nan 0.000 0.474 132 F N 4.492 123.923 119.950 -0.864 0.000 2.385 132 F HA 0.632 5.168 4.527 0.015 0.000 0.336 132 F C 0.274 175.520 175.800 -0.925 0.000 1.100 132 F CA -0.956 56.375 58.000 -1.116 0.000 1.116 132 F CB 0.685 38.745 39.000 -1.567 0.000 1.166 132 F HN 0.540 nan 8.300 nan 0.000 0.511 133 F N -0.244 119.420 119.950 -0.475 0.000 2.790 133 F HA 0.846 5.380 4.527 0.013 0.000 0.337 133 F C -1.825 173.826 175.800 -0.248 0.000 1.163 133 F CA -1.694 56.096 58.000 -0.351 0.000 0.997 133 F CB 1.294 40.109 39.000 -0.308 0.000 1.437 133 F HN 0.086 nan 8.300 nan 0.000 0.512 134 L N 1.913 123.222 121.223 0.144 0.000 2.415 134 L HA 0.433 4.782 4.340 0.014 0.000 0.268 134 L C -0.467 176.473 176.870 0.116 0.000 0.984 134 L CA -0.746 54.128 54.840 0.056 0.000 0.853 134 L CB 1.977 44.078 42.059 0.070 0.000 1.215 134 L HN 0.927 nan 8.230 nan 0.000 0.419 135 T N -1.522 113.074 114.554 0.070 0.000 2.904 135 T HA 0.181 4.539 4.350 0.014 0.000 0.290 135 T C 0.561 175.328 174.700 0.111 0.000 1.018 135 T CA -0.680 61.449 62.100 0.049 0.000 1.075 135 T CB 1.653 70.389 68.868 -0.221 0.000 0.986 135 T HN 0.406 nan 8.240 nan 0.000 0.523 136 Q N 0.673 120.573 119.800 0.167 0.000 2.247 136 Q HA 0.223 4.571 4.340 0.014 0.000 0.205 136 Q C 1.603 177.747 176.000 0.241 0.000 0.896 136 Q CA 0.640 56.563 55.803 0.200 0.000 0.950 136 Q CB 0.004 28.850 28.738 0.181 0.000 1.054 136 Q HN 1.246 nan 8.270 nan 0.000 0.482 137 G N 1.263 110.207 108.800 0.240 0.000 2.168 137 G HA2 -0.294 3.675 3.960 0.014 0.000 0.257 137 G HA3 -0.294 3.675 3.960 0.014 0.000 0.257 137 G C 0.210 175.219 174.900 0.182 0.000 0.997 137 G CA 0.730 45.977 45.100 0.246 0.000 0.708 137 G HN 0.519 nan 8.290 nan 0.000 0.520 138 S N -1.767 114.071 115.700 0.230 0.000 2.688 138 S HA 0.862 5.340 4.470 0.014 0.000 0.275 138 S C -0.307 174.333 174.600 0.067 0.000 1.175 138 S CA -1.004 57.258 58.200 0.102 0.000 0.818 138 S CB 2.223 65.470 63.200 0.078 0.000 1.157 138 S HN 0.631 nan 8.310 nan 0.000 0.482 139 L N -0.008 121.168 121.223 -0.079 0.000 2.341 139 L HA 0.638 4.987 4.340 0.014 0.000 0.267 139 L C -0.670 176.119 176.870 -0.136 0.000 1.022 139 L CA -1.304 53.429 54.840 -0.179 0.000 0.844 139 L CB 0.609 42.490 42.059 -0.297 0.000 1.436 139 L HN 0.539 nan 8.230 nan 0.000 0.483 140 L N 0.584 121.700 121.223 -0.179 0.000 2.379 140 L HA 0.344 4.692 4.340 0.014 0.000 0.269 140 L C 0.440 177.200 176.870 -0.184 0.000 1.084 140 L CA -0.399 54.306 54.840 -0.226 0.000 0.802 140 L CB 0.654 42.575 42.059 -0.229 0.000 1.175 140 L HN 0.641 nan 8.230 nan 0.000 0.448 141 N N 1.357 119.945 118.700 -0.188 0.000 2.754 141 N HA -0.192 4.557 4.740 0.014 0.000 0.248 141 N C -0.990 174.462 175.510 -0.096 0.000 1.093 141 N CA 0.888 53.864 53.050 -0.124 0.000 0.699 141 N CB -0.625 37.751 38.487 -0.186 0.000 1.016 141 N HN 0.814 nan 8.380 nan 0.000 0.552 142 D N -0.737 119.611 120.400 -0.086 0.000 2.645 142 D HA 0.282 4.931 4.640 0.014 0.000 0.228 142 D C 1.141 177.401 176.300 -0.066 0.000 1.148 142 D CA -0.606 53.354 54.000 -0.067 0.000 0.860 142 D CB 1.027 41.799 40.800 -0.045 0.000 1.548 142 D HN 0.099 nan 8.370 nan 0.000 0.460 143 K N 0.817 121.136 120.400 -0.135 0.000 2.209 143 K HA -0.139 4.189 4.320 0.014 0.000 0.204 143 K C 0.938 177.402 176.600 -0.227 0.000 1.048 143 K CA 1.069 57.239 56.287 -0.195 0.000 0.940 143 K CB -0.191 32.133 32.500 -0.292 0.000 0.729 143 K HN 0.438 nan 8.250 nan 0.000 0.451 144 H N 0.529 119.576 119.070 -0.039 0.000 2.563 144 H HA 0.054 4.619 4.556 0.015 0.000 0.272 144 H C 1.536 176.858 175.328 -0.011 0.000 1.005 144 H CA 0.790 56.808 56.048 -0.050 0.000 1.171 144 H CB 0.413 30.119 29.762 -0.094 0.000 1.351 144 H HN 0.348 nan 8.280 nan 0.000 0.602 145 S N -0.219 115.528 115.700 0.078 0.000 2.528 145 S HA -0.064 4.414 4.470 0.014 0.000 0.219 145 S C 1.432 176.129 174.600 0.163 0.000 0.985 145 S CA -0.103 58.161 58.200 0.107 0.000 0.914 145 S CB -0.007 63.219 63.200 0.042 0.000 0.776 145 S HN 0.485 nan 8.310 nan 0.000 0.526 146 N N 0.676 119.443 118.700 0.112 0.000 1.707 146 N HA -0.189 4.559 4.740 0.014 0.000 0.149 146 N C 1.226 176.802 175.510 0.111 0.000 0.818 146 N CA 1.327 54.440 53.050 0.103 0.000 0.887 146 N CB -0.668 37.849 38.487 0.050 0.000 0.972 146 N HN 0.419 nan 8.380 nan 0.000 1.056 147 G N -0.455 108.395 108.800 0.082 0.000 3.302 147 G HA2 -0.071 3.898 3.960 0.014 0.000 0.220 147 G HA3 -0.071 3.898 3.960 0.014 0.000 0.220 147 G C 0.892 175.841 174.900 0.082 0.000 1.297 147 G CA 0.698 45.839 45.100 0.068 0.000 1.213 147 G HN 0.684 nan 8.290 nan 0.000 0.508 148 T N -2.381 112.241 114.554 0.112 0.000 3.440 148 T HA -0.015 4.344 4.350 0.014 0.000 0.260 148 T C 1.642 176.390 174.700 0.079 0.000 1.188 148 T CA 0.546 62.719 62.100 0.122 0.000 1.020 148 T CB 0.033 68.998 68.868 0.162 0.000 0.963 148 T HN 0.050 nan 8.240 nan 0.000 0.556 149 V N 0.955 120.893 119.914 0.040 0.000 3.590 149 V HA 0.045 4.173 4.120 0.014 0.000 0.265 149 V C 2.440 178.537 176.094 0.005 0.000 1.239 149 V CA 0.691 62.992 62.300 0.002 0.000 1.117 149 V CB -0.332 31.469 31.823 -0.037 0.000 0.818 149 V HN 0.677 nan 8.190 nan 0.000 0.451 150 K N 0.091 120.503 120.400 0.019 0.000 2.442 150 K HA -0.233 4.096 4.320 0.014 0.000 0.199 150 K C 0.858 177.446 176.600 -0.021 0.000 1.044 150 K CA 1.488 57.778 56.287 0.004 0.000 0.941 150 K CB -0.158 32.355 32.500 0.022 0.000 0.759 150 K HN 0.385 nan 8.250 nan 0.000 0.472 151 D N 0.167 120.563 120.400 -0.007 0.000 4.086 151 D HA -0.198 4.451 4.640 0.014 0.000 0.197 151 D C -0.251 176.011 176.300 -0.064 0.000 1.042 151 D CA 1.827 55.808 54.000 -0.031 0.000 2.327 151 D CB -0.606 40.154 40.800 -0.067 0.000 1.166 151 D HN 0.387 nan 8.370 nan 0.000 0.431 152 R N 0.623 121.014 120.500 -0.182 0.000 2.589 152 R HA 0.688 5.037 4.340 0.014 0.000 0.293 152 R C -0.268 175.941 176.300 -0.152 0.000 0.963 152 R CA -0.203 55.695 56.100 -0.337 0.000 0.905 152 R CB 2.479 32.247 30.300 -0.886 0.000 1.144 152 R HN 0.236 nan 8.270 nan 0.000 0.459 153 S N 1.006 116.700 115.700 -0.010 0.000 2.636 153 S HA 0.336 4.814 4.470 0.014 0.000 0.266 153 S C -2.415 172.170 174.600 -0.025 0.000 1.147 153 S CA -1.054 57.123 58.200 -0.039 0.000 0.815 153 S CB 1.615 64.814 63.200 -0.001 0.000 1.119 153 S HN 0.457 nan 8.310 nan 0.000 0.470 154 P HA 0.216 nan 4.420 nan 0.000 0.240 154 P C 1.021 178.147 177.300 -0.290 0.000 1.190 154 P CA 0.510 63.416 63.100 -0.322 0.000 0.781 154 P CB -0.179 31.265 31.700 -0.426 0.000 0.931 155 F N 0.666 120.688 119.950 0.120 0.000 2.270 155 F HA 0.090 4.625 4.527 0.013 0.000 0.295 155 F C 1.513 177.375 175.800 0.104 0.000 1.087 155 F CA -0.174 57.886 58.000 0.101 0.000 1.365 155 F CB -0.632 38.422 39.000 0.091 0.000 1.056 155 F HN -0.353 nan 8.300 nan 0.000 0.506 156 R N 1.912 122.555 120.500 0.238 0.000 2.504 156 R HA 0.121 4.469 4.340 0.014 0.000 0.291 156 R C 0.005 176.354 176.300 0.083 0.000 0.974 156 R CA 0.655 56.856 56.100 0.168 0.000 1.077 156 R CB -0.230 30.189 30.300 0.198 0.000 0.926 156 R HN 0.136 nan 8.270 nan 0.000 0.407 157 T N 0.097 114.650 114.554 -0.002 0.000 2.912 157 T HA 0.338 4.697 4.350 0.014 0.000 0.299 157 T C -0.584 173.906 174.700 -0.350 0.000 1.052 157 T CA -1.086 60.937 62.100 -0.129 0.000 0.996 157 T CB 1.496 70.374 68.868 0.016 0.000 1.070 157 T HN 0.340 nan 8.240 nan 0.000 0.465 158 L N 3.468 124.389 121.223 -0.503 0.000 2.361 158 L HA 0.680 5.028 4.340 0.014 0.000 0.278 158 L C -0.610 175.732 176.870 -0.879 0.000 1.113 158 L CA 0.186 54.677 54.840 -0.583 0.000 0.849 158 L CB -0.106 41.668 42.059 -0.475 0.000 1.155 158 L HN 0.825 nan 8.230 nan 0.000 0.452 159 M N 3.607 122.599 119.600 -1.013 0.000 2.667 159 M HA 0.636 5.124 4.480 0.014 0.000 0.286 159 M C -0.573 174.814 176.300 -1.523 0.000 1.270 159 M CA -0.634 53.985 55.300 -1.134 0.000 0.826 159 M CB 2.587 34.615 32.600 -0.954 0.000 1.743 159 M HN 0.684 nan 8.290 nan 0.000 0.460 160 S N 0.265 115.309 115.700 -1.093 0.000 2.618 160 S HA 0.941 5.420 4.470 0.014 0.000 0.277 160 S C -1.054 173.225 174.600 -0.535 0.000 1.138 160 S CA -0.750 56.834 58.200 -1.026 0.000 0.844 160 S CB 2.037 64.468 63.200 -1.282 0.000 1.127 160 S HN 0.961 nan 8.310 nan 0.000 0.474 161 V N -1.844 117.817 119.914 -0.422 0.000 3.188 161 V HA 0.667 4.795 4.120 0.014 0.000 0.305 161 V C -0.740 175.163 176.094 -0.318 0.000 1.232 161 V CA -1.127 61.030 62.300 -0.239 0.000 1.043 161 V CB 1.341 33.135 31.823 -0.050 0.000 1.068 161 V HN 1.045 nan 8.190 nan 0.000 0.439 162 E N 1.438 121.501 120.200 -0.229 0.000 2.415 162 E HA 0.347 4.706 4.350 0.014 0.000 0.262 162 E C 0.248 176.701 176.600 -0.245 0.000 1.038 162 E CA -0.029 56.242 56.400 -0.216 0.000 0.921 162 E CB 1.406 31.029 29.700 -0.129 0.000 0.950 162 E HN 0.924 nan 8.360 nan 0.000 0.438 163 V N 1.165 120.903 119.914 -0.294 0.000 3.393 163 V HA -0.013 4.116 4.120 0.014 0.000 0.296 163 V C 1.530 177.438 176.094 -0.310 0.000 1.204 163 V CA 0.464 62.537 62.300 -0.380 0.000 1.323 163 V CB -0.446 31.014 31.823 -0.606 0.000 1.017 163 V HN 1.054 nan 8.190 nan 0.000 0.511 164 G N 1.135 109.750 108.800 -0.308 0.000 2.674 164 G HA2 -0.324 3.645 3.960 0.014 0.000 0.236 164 G HA3 -0.324 3.645 3.960 0.014 0.000 0.236 164 G C 0.359 175.166 174.900 -0.156 0.000 1.178 164 G CA 0.785 45.758 45.100 -0.212 0.000 0.721 164 G HN 1.076 nan 8.290 nan 0.000 0.515 165 Q N 1.687 121.395 119.800 -0.153 0.000 2.395 165 Q HA 0.458 4.806 4.340 0.014 0.000 0.271 165 Q C 0.922 176.838 176.000 -0.140 0.000 1.026 165 Q CA 0.346 56.075 55.803 -0.123 0.000 0.900 165 Q CB 0.800 29.474 28.738 -0.108 0.000 1.266 165 Q HN 0.717 nan 8.270 nan 0.000 0.430 166 S N 2.142 117.763 115.700 -0.131 0.000 2.624 166 S HA 0.262 4.740 4.470 0.014 0.000 0.263 166 S C -2.141 172.329 174.600 -0.218 0.000 1.287 166 S CA -1.308 56.792 58.200 -0.166 0.000 0.990 166 S CB 0.467 63.584 63.200 -0.139 0.000 0.950 166 S HN 0.478 nan 8.310 nan 0.000 0.561 167 P HA 0.176 nan 4.420 nan 0.000 0.230 167 P C -1.144 175.990 177.300 -0.278 0.000 1.791 167 P CA -0.353 62.361 63.100 -0.642 0.000 1.020 167 P CB -1.126 29.794 31.700 -1.301 0.000 1.977 168 N N -1.000 117.620 118.700 -0.134 0.000 2.492 168 N HA 0.126 4.875 4.740 0.014 0.000 0.289 168 N C 0.612 176.078 175.510 -0.074 0.000 1.133 168 N CA -0.999 51.954 53.050 -0.162 0.000 0.961 168 N CB 0.655 39.018 38.487 -0.207 0.000 1.186 168 N HN -0.245 nan 8.380 nan 0.000 0.493 169 V N 0.972 120.644 119.914 -0.402 0.000 3.456 169 V HA -0.187 3.941 4.120 0.014 0.000 0.271 169 V C 1.240 177.265 176.094 -0.114 0.000 1.242 169 V CA 0.812 62.908 62.300 -0.340 0.000 1.209 169 V CB -2.322 29.003 31.823 -0.829 0.000 0.961 169 V HN 0.747 nan 8.190 nan 0.000 0.521 170 Q N 0.256 120.121 119.800 0.107 0.000 2.433 170 Q HA -0.283 4.066 4.340 0.014 0.000 0.217 170 Q C 1.015 177.049 176.000 0.057 0.000 0.985 170 Q CA 0.955 56.797 55.803 0.065 0.000 0.979 170 Q CB -0.599 28.151 28.738 0.021 0.000 0.979 170 Q HN 0.830 nan 8.270 nan 0.000 0.524 171 A N 1.337 124.227 122.820 0.116 0.000 2.363 171 A HA 0.386 4.714 4.320 0.014 0.000 0.270 171 A C 0.011 177.629 177.584 0.056 0.000 1.121 171 A CA -0.386 51.733 52.037 0.137 0.000 0.800 171 A CB 0.556 19.755 19.000 0.332 0.000 1.052 171 A HN 0.289 nan 8.150 nan 0.000 0.493 172 R N 2.529 122.989 120.500 -0.067 0.000 2.338 172 R HA 0.442 4.790 4.340 0.014 0.000 0.317 172 R C -1.500 174.706 176.300 -0.157 0.000 0.968 172 R CA -0.510 55.530 56.100 -0.101 0.000 0.849 172 R CB 0.680 30.863 30.300 -0.195 0.000 1.128 172 R HN 0.641 nan 8.270 nan 0.000 0.448 173 F N 4.628 124.478 119.950 -0.167 0.000 2.445 173 F HA 0.147 4.680 4.527 0.011 0.000 0.359 173 F C 0.693 176.351 175.800 -0.236 0.000 1.101 173 F CA 0.097 57.977 58.000 -0.199 0.000 1.177 173 F CB 0.997 39.923 39.000 -0.123 0.000 1.110 173 F HN 0.677 nan 8.300 nan 0.000 0.522 174 E N 4.319 123.922 120.200 -0.994 0.000 2.046 174 E HA 0.389 4.747 4.350 0.014 0.000 0.199 174 E C -0.128 175.923 176.600 -0.915 0.000 0.948 174 E CA 0.531 56.477 56.400 -0.756 0.000 0.876 174 E CB -0.388 28.925 29.700 -0.644 0.000 0.901 174 E HN 0.568 nan 8.360 nan 0.000 0.479 175 A N 0.145 122.332 122.820 -1.056 0.000 2.594 175 A HA 0.508 4.836 4.320 0.014 0.000 0.291 175 A C -1.044 176.323 177.584 -0.362 0.000 1.105 175 A CA -0.640 51.022 52.037 -0.626 0.000 0.694 175 A CB 1.342 19.955 19.000 -0.645 0.000 1.291 175 A HN -0.016 nan 8.150 nan 0.000 0.410 176 V N 1.060 120.993 119.914 0.031 0.000 2.415 176 V HA 0.528 4.657 4.120 0.014 0.000 0.267 176 V C 0.536 176.542 176.094 -0.146 0.000 1.042 176 V CA 0.955 63.278 62.300 0.038 0.000 1.000 176 V CB -0.141 31.741 31.823 0.100 0.000 1.015 176 V HN 1.505 nan 8.190 nan 0.000 0.478 177 A N 5.615 128.324 122.820 -0.185 0.000 2.589 177 A HA 0.720 5.048 4.320 0.014 0.000 0.296 177 A C -0.379 177.151 177.584 -0.090 0.000 1.062 177 A CA -0.767 51.105 52.037 -0.275 0.000 0.686 177 A CB 1.335 20.174 19.000 -0.269 0.000 1.282 177 A HN 0.970 nan 8.150 nan 0.000 0.404 178 W N 0.980 122.271 121.300 -0.015 0.000 2.599 178 W HA 0.596 5.265 4.660 0.016 0.000 0.396 178 W C -0.117 176.410 176.519 0.014 0.000 0.944 178 W CA 0.067 57.412 57.345 -0.000 0.000 2.042 178 W CB 0.398 29.858 29.460 0.000 0.000 1.184 178 W HN 0.933 nan 8.180 nan 0.000 0.604 179 S N 1.028 116.892 115.700 0.273 0.000 2.551 179 S HA 0.527 5.005 4.470 0.014 0.000 0.325 179 S C -1.024 173.583 174.600 0.011 0.000 0.963 179 S CA 0.057 58.405 58.200 0.246 0.000 0.876 179 S CB 0.149 63.650 63.200 0.501 0.000 1.132 179 S HN 0.438 nan 8.310 nan 0.000 0.458 180 A N 2.659 125.496 122.820 0.029 0.000 2.524 180 A HA 1.014 5.343 4.320 0.014 0.000 0.286 180 A C -0.215 177.318 177.584 -0.084 0.000 1.203 180 A CA -0.559 51.443 52.037 -0.058 0.000 0.736 180 A CB 1.788 20.739 19.000 -0.081 0.000 1.322 180 A HN 1.110 nan 8.150 nan 0.000 0.424 181 T N -1.631 112.814 114.554 -0.181 0.000 2.886 181 T HA 0.698 5.057 4.350 0.014 0.000 0.330 181 T C -1.403 173.125 174.700 -0.287 0.000 1.488 181 T CA 0.421 62.335 62.100 -0.311 0.000 1.054 181 T CB 1.335 70.007 68.868 -0.328 0.000 1.348 181 T HN 2.312 nan 8.240 nan 0.000 0.489 182 A N 1.359 124.024 122.820 -0.259 0.000 2.587 182 A HA 0.931 5.260 4.320 0.014 0.000 0.293 182 A C -0.916 176.652 177.584 -0.026 0.000 1.087 182 A CA -0.402 51.440 52.037 -0.325 0.000 0.692 182 A CB 0.688 19.032 19.000 -1.093 0.000 1.291 182 A HN 2.068 nan 8.150 nan 0.000 0.407 183 c N -0.613 118.097 118.600 0.184 0.000 3.279 183 c HA 0.728 5.307 4.570 0.014 0.000 0.386 183 c C -0.729 173.533 174.090 0.286 0.000 1.081 183 c CA -0.785 55.743 56.329 0.331 0.000 1.192 183 c CB 0.003 42.647 42.510 0.223 0.000 1.552 183 c HN 1.262 nan 8.230 nan 0.000 0.559 184 H N 0.549 119.566 119.070 -0.088 0.000 2.508 184 H HA 0.648 5.211 4.556 0.011 0.000 0.344 184 H C 0.516 175.772 175.328 -0.120 0.000 1.192 184 H CA 0.754 56.537 56.048 -0.441 0.000 1.290 184 H CB 1.484 30.563 29.762 -1.138 0.000 1.571 184 H HN 0.871 nan 8.280 nan 0.000 0.555 185 D N 0.419 120.815 120.400 -0.006 0.000 2.525 185 D HA 0.180 4.829 4.640 0.014 0.000 0.231 185 D C 1.122 177.587 176.300 0.275 0.000 1.216 185 D CA 0.444 54.525 54.000 0.135 0.000 0.813 185 D CB 0.613 41.480 40.800 0.111 0.000 1.108 185 D HN 0.810 nan 8.370 nan 0.000 0.524 186 G N 0.124 109.136 108.800 0.355 0.000 2.192 186 G HA2 -0.255 3.714 3.960 0.014 0.000 0.193 186 G HA3 -0.255 3.714 3.960 0.014 0.000 0.193 186 G C 0.767 175.809 174.900 0.236 0.000 0.999 186 G CA 0.309 45.581 45.100 0.287 0.000 0.659 186 G HN 0.409 nan 8.290 nan 0.000 0.503 187 K N -0.864 119.655 120.400 0.199 0.000 2.737 187 K HA 0.312 4.641 4.320 0.014 0.000 0.222 187 K C 0.482 177.031 176.600 -0.084 0.000 1.609 187 K CA -0.011 56.324 56.287 0.079 0.000 0.976 187 K CB 0.757 33.286 32.500 0.048 0.000 1.947 187 K HN 0.134 nan 8.250 nan 0.000 0.433 188 K N 0.275 120.419 120.400 -0.427 0.000 2.350 188 K HA 0.316 4.645 4.320 0.014 0.000 0.241 188 K C -1.418 174.546 176.600 -1.060 0.000 0.994 188 K CA -0.757 55.092 56.287 -0.731 0.000 0.839 188 K CB 1.590 33.557 32.500 -0.887 0.000 1.244 188 K HN -0.028 nan 8.250 nan 0.000 0.443 189 W N 2.652 123.564 121.300 -0.646 0.000 2.316 189 W HA 0.318 4.978 4.660 0.000 0.000 0.311 189 W C 0.163 176.555 176.519 -0.212 0.000 1.217 189 W CA -0.336 56.818 57.345 -0.318 0.000 1.199 189 W CB 0.798 30.252 29.460 -0.010 0.000 1.202 189 W HN 0.228 nan 8.180 nan 0.000 0.528 190 M N 4.761 124.492 119.600 0.220 0.000 2.268 190 M HA 0.514 5.003 4.480 0.014 0.000 0.344 190 M C -0.360 175.970 176.300 0.050 0.000 1.106 190 M CA -0.102 55.316 55.300 0.197 0.000 1.010 190 M CB 1.048 33.775 32.600 0.211 0.000 1.649 190 M HN 0.483 nan 8.290 nan 0.000 0.443 191 T N 1.536 116.069 114.554 -0.034 0.000 2.906 191 T HA 0.761 5.120 4.350 0.014 0.000 0.295 191 T C -1.066 173.508 174.700 -0.210 0.000 1.061 191 T CA -0.811 61.170 62.100 -0.198 0.000 1.000 191 T CB 1.834 70.535 68.868 -0.278 0.000 1.103 191 T HN 0.473 nan 8.240 nan 0.000 0.486 192 V N 1.193 120.919 119.914 -0.313 0.000 2.488 192 V HA 0.746 4.875 4.120 0.014 0.000 0.293 192 V C 0.356 176.293 176.094 -0.262 0.000 1.027 192 V CA -0.650 61.462 62.300 -0.314 0.000 0.862 192 V CB 1.518 32.978 31.823 -0.605 0.000 1.008 192 V HN 1.337 nan 8.190 nan 0.000 0.428 193 G N 3.334 112.020 108.800 -0.191 0.000 2.478 193 G HA2 0.638 4.607 3.960 0.014 0.000 0.317 193 G HA3 0.638 4.607 3.960 0.014 0.000 0.317 193 G C -0.961 173.774 174.900 -0.276 0.000 1.259 193 G CA -0.529 44.431 45.100 -0.233 0.000 0.933 193 G HN 0.502 nan 8.290 nan 0.000 0.478 194 V N 1.558 121.226 119.914 -0.409 0.000 2.472 194 V HA 0.819 4.948 4.120 0.014 0.000 0.290 194 V C 0.574 175.914 176.094 -1.256 0.000 1.037 194 V CA -0.259 61.660 62.300 -0.635 0.000 0.908 194 V CB 1.382 32.865 31.823 -0.567 0.000 0.985 194 V HN 0.909 nan 8.190 nan 0.000 0.454 195 T N 2.008 115.914 114.554 -1.080 0.000 2.665 195 T HA 0.749 5.108 4.350 0.014 0.000 0.303 195 T C -0.237 174.293 174.700 -0.283 0.000 1.334 195 T CA 0.777 62.200 62.100 -1.129 0.000 1.011 195 T CB 1.326 69.870 68.868 -0.541 0.000 1.573 195 T HN 1.953 nan 8.240 nan 0.000 0.492 196 G N 1.489 110.355 108.800 0.111 0.000 2.610 196 G HA2 0.041 4.010 3.960 0.014 0.000 0.304 196 G HA3 0.041 4.010 3.960 0.014 0.000 0.304 196 G C -2.932 172.177 174.900 0.348 0.000 1.309 196 G CA -0.315 44.898 45.100 0.189 0.000 0.906 196 G HN 0.779 nan 8.290 nan 0.000 0.521 197 P HA 0.296 nan 4.420 nan 0.000 0.272 197 P C 0.070 177.464 177.300 0.156 0.000 1.223 197 P CA 0.385 63.565 63.100 0.132 0.000 0.784 197 P CB 0.652 32.395 31.700 0.071 0.000 0.923 198 D N 0.678 121.116 120.400 0.063 0.000 2.123 198 D HA -0.165 4.484 4.640 0.014 0.000 0.196 198 D C 1.872 178.191 176.300 0.031 0.000 0.992 198 D CA 2.068 56.082 54.000 0.024 0.000 0.833 198 D CB -0.640 40.118 40.800 -0.069 0.000 0.954 198 D HN 0.434 nan 8.370 nan 0.000 0.455 199 S N -0.947 114.763 115.700 0.016 0.000 2.607 199 S HA 0.059 4.538 4.470 0.014 0.000 0.224 199 S C 1.118 175.731 174.600 0.023 0.000 0.969 199 S CA 0.286 58.489 58.200 0.004 0.000 0.927 199 S CB 0.090 63.289 63.200 -0.002 0.000 0.772 199 S HN 0.142 nan 8.310 nan 0.000 0.533 200 K N 0.340 120.772 120.400 0.053 0.000 2.722 200 K HA 0.347 4.676 4.320 0.014 0.000 0.174 200 K C -0.092 176.558 176.600 0.084 0.000 1.173 200 K CA 0.105 56.428 56.287 0.060 0.000 1.143 200 K CB 1.024 33.552 32.500 0.046 0.000 0.850 200 K HN 0.338 nan 8.250 nan 0.000 0.477 201 A N 1.408 124.306 122.820 0.131 0.000 2.547 201 A HA 0.253 4.582 4.320 0.014 0.000 0.233 201 A C 0.501 178.124 177.584 0.065 0.000 1.067 201 A CA 0.056 52.184 52.037 0.151 0.000 0.763 201 A CB 0.125 19.326 19.000 0.335 0.000 1.007 201 A HN 0.148 nan 8.150 nan 0.000 0.506 202 V N -1.467 118.439 119.914 -0.013 0.000 2.680 202 V HA 0.852 4.981 4.120 0.014 0.000 0.309 202 V C 0.045 176.078 176.094 -0.102 0.000 1.052 202 V CA -0.365 61.918 62.300 -0.029 0.000 0.908 202 V CB 1.461 33.267 31.823 -0.028 0.000 1.001 202 V HN 1.697 nan 8.190 nan 0.000 0.431 203 A N 3.971 126.750 122.820 -0.069 0.000 2.322 203 A HA 0.743 5.072 4.320 0.014 0.000 0.327 203 A C -0.353 177.178 177.584 -0.090 0.000 1.394 203 A CA -0.531 51.444 52.037 -0.103 0.000 0.921 203 A CB 0.569 19.534 19.000 -0.059 0.000 1.153 203 A HN 1.185 nan 8.150 nan 0.000 0.523 204 V N 4.431 124.293 119.914 -0.088 0.000 2.406 204 V HA 0.204 4.333 4.120 0.014 0.000 0.272 204 V C -0.161 175.930 176.094 -0.004 0.000 1.043 204 V CA -0.071 62.191 62.300 -0.064 0.000 0.915 204 V CB 0.674 32.471 31.823 -0.044 0.000 0.988 204 V HN 0.707 nan 8.190 nan 0.000 0.466 205 I N 5.750 126.290 120.570 -0.051 0.000 2.365 205 I HA 0.386 4.565 4.170 0.014 0.000 0.291 205 I C 0.417 176.554 176.117 0.032 0.000 1.004 205 I CA 0.219 61.508 61.300 -0.019 0.000 1.311 205 I CB 0.597 38.560 38.000 -0.062 0.000 1.401 205 I HN 0.580 nan 8.210 nan 0.000 0.491 206 H N 5.194 124.240 119.070 -0.040 0.000 2.621 206 H HA 0.400 4.964 4.556 0.014 0.000 0.360 206 H C -1.577 173.826 175.328 0.124 0.000 1.163 206 H CA -0.774 55.292 56.048 0.031 0.000 1.194 206 H CB 2.511 32.275 29.762 0.005 0.000 1.649 206 H HN 0.525 nan 8.280 nan 0.000 0.532 207 Y N -0.197 120.174 120.300 0.119 0.000 2.301 207 Y HA 0.327 4.890 4.550 0.021 0.000 0.325 207 Y C 0.455 176.405 175.900 0.084 0.000 1.103 207 Y CA 0.326 58.474 58.100 0.080 0.000 1.182 207 Y CB 0.897 39.384 38.460 0.045 0.000 1.139 207 Y HN 1.023 nan 8.280 nan 0.000 0.443 208 G N 2.884 111.521 108.800 -0.272 0.000 2.132 208 G HA2 0.029 3.998 3.960 0.014 0.000 0.234 208 G HA3 0.029 3.998 3.960 0.014 0.000 0.234 208 G C 0.756 175.657 174.900 0.002 0.000 0.989 208 G CA 0.348 45.345 45.100 -0.172 0.000 0.676 208 G HN 2.056 nan 8.290 nan 0.000 0.522 209 G N -2.803 106.033 108.800 0.059 0.000 2.141 209 G HA2 0.251 4.219 3.960 0.014 0.000 0.195 209 G HA3 0.251 4.219 3.960 0.014 0.000 0.195 209 G C 0.253 175.242 174.900 0.148 0.000 1.012 209 G CA 0.880 46.036 45.100 0.093 0.000 0.696 209 G HN 2.086 nan 8.290 nan 0.000 0.508 210 V N 0.441 120.474 119.914 0.198 0.000 2.971 210 V HA 0.589 4.717 4.120 0.014 0.000 0.281 210 V C -2.368 173.764 176.094 0.064 0.000 1.470 210 V CA -1.122 61.276 62.300 0.164 0.000 0.966 210 V CB 2.804 34.676 31.823 0.081 0.000 1.156 210 V HN 0.163 nan 8.190 nan 0.000 0.441 211 P HA 0.162 nan 4.420 nan 0.000 0.264 211 P C 0.256 177.464 177.300 -0.153 0.000 1.193 211 P CA 0.583 63.399 63.100 -0.473 0.000 0.763 211 P CB 1.071 32.377 31.700 -0.657 0.000 0.810 212 T N -1.062 113.443 114.554 -0.081 0.000 3.026 212 T HA 0.187 4.546 4.350 0.014 0.000 0.245 212 T C 0.353 175.030 174.700 -0.040 0.000 1.004 212 T CA 0.330 62.415 62.100 -0.025 0.000 1.069 212 T CB 0.208 69.093 68.868 0.029 0.000 1.005 212 T HN 0.320 nan 8.240 nan 0.000 0.472 213 D N -0.349 120.023 120.400 -0.046 0.000 2.592 213 D HA 0.673 5.322 4.640 0.014 0.000 0.263 213 D C -1.529 174.744 176.300 -0.046 0.000 1.132 213 D CA -0.511 53.469 54.000 -0.034 0.000 0.996 213 D CB 2.839 43.636 40.800 -0.006 0.000 1.442 213 D HN 0.073 nan 8.370 nan 0.000 0.486 214 V N 0.374 120.269 119.914 -0.031 0.000 3.114 214 V HA 0.593 4.722 4.120 0.014 0.000 0.308 214 V C -0.660 175.419 176.094 -0.025 0.000 1.168 214 V CA -0.741 61.538 62.300 -0.037 0.000 1.015 214 V CB 2.368 34.168 31.823 -0.037 0.000 1.050 214 V HN 0.410 nan 8.190 nan 0.000 0.433 215 V N 2.568 122.463 119.914 -0.031 0.000 2.638 215 V HA 0.536 4.664 4.120 0.014 0.000 0.306 215 V C -0.644 175.474 176.094 0.040 0.000 1.052 215 V CA -0.813 61.475 62.300 -0.020 0.000 0.885 215 V CB 2.211 33.956 31.823 -0.130 0.000 0.999 215 V HN 0.874 nan 8.190 nan 0.000 0.424 216 N N 1.679 120.434 118.700 0.091 0.000 2.456 216 N HA 0.313 5.061 4.740 0.014 0.000 0.296 216 N C -0.015 175.618 175.510 0.205 0.000 1.102 216 N CA -0.261 52.856 53.050 0.112 0.000 0.924 216 N CB 1.908 40.451 38.487 0.094 0.000 1.186 216 N HN 0.650 nan 8.380 nan 0.000 0.492 217 S N 0.716 116.517 115.700 0.167 0.000 2.558 217 S HA -0.062 4.417 4.470 0.014 0.000 0.293 217 S C 0.772 175.512 174.600 0.234 0.000 1.292 217 S CA 0.045 58.345 58.200 0.166 0.000 1.063 217 S CB 0.045 63.282 63.200 0.063 0.000 0.831 217 S HN 0.696 nan 8.310 nan 0.000 0.499 218 W N 3.827 125.162 121.300 0.059 0.000 3.127 218 W HA 0.658 5.326 4.660 0.014 0.000 0.344 218 W C 0.505 177.039 176.519 0.026 0.000 1.151 218 W CA -0.003 57.370 57.345 0.046 0.000 1.765 218 W CB -0.103 29.394 29.460 0.061 0.000 1.085 218 W HN 0.653 nan 8.180 nan 0.000 0.596 219 A N 0.742 123.361 122.820 -0.336 0.000 2.543 219 A HA 0.551 4.879 4.320 0.014 0.000 0.279 219 A C 1.518 178.971 177.584 -0.218 0.000 0.917 219 A CA 0.091 51.939 52.037 -0.315 0.000 1.036 219 A CB -0.675 17.989 19.000 -0.560 0.000 1.227 219 A HN 0.789 nan 8.150 nan 0.000 0.503 220 G N 0.344 109.062 108.800 -0.135 0.000 2.420 220 G HA2 -0.258 3.710 3.960 0.014 0.000 0.305 220 G HA3 -0.258 3.710 3.960 0.014 0.000 0.305 220 G C -0.032 174.811 174.900 -0.095 0.000 0.971 220 G CA 1.099 46.150 45.100 -0.082 0.000 0.843 220 G HN 0.722 nan 8.290 nan 0.000 0.512 221 D N -0.326 119.988 120.400 -0.144 0.000 2.429 221 D HA 0.392 5.040 4.640 0.014 0.000 0.255 221 D C 0.783 177.017 176.300 -0.110 0.000 1.257 221 D CA -0.679 53.249 54.000 -0.119 0.000 0.890 221 D CB -0.557 40.165 40.800 -0.130 0.000 1.267 221 D HN 0.569 nan 8.370 nan 0.000 0.521 222 I N 2.187 122.725 120.570 -0.054 0.000 7.907 222 I HA -0.307 3.871 4.170 0.014 0.000 0.126 222 I C -0.480 175.676 176.117 0.065 0.000 1.799 222 I CA 0.010 61.311 61.300 0.000 0.000 2.135 222 I CB -0.342 37.614 38.000 -0.073 0.000 3.645 222 I HN 0.359 nan 8.210 nan 0.000 0.198 223 L N 8.817 130.143 121.223 0.173 0.000 2.433 223 L HA 0.360 4.709 4.340 0.014 0.000 0.284 223 L C 0.799 177.859 176.870 0.316 0.000 1.120 223 L CA 0.445 55.371 54.840 0.143 0.000 0.879 223 L CB 0.165 42.313 42.059 0.147 0.000 1.232 223 L HN 0.489 nan 8.230 nan 0.000 0.454 224 R N 2.361 123.017 120.500 0.259 0.000 2.892 224 R HA 0.830 5.178 4.340 0.014 0.000 0.265 224 R C -0.531 175.922 176.300 0.256 0.000 1.025 224 R CA -0.835 55.455 56.100 0.317 0.000 0.982 224 R CB 1.605 32.076 30.300 0.284 0.000 1.185 224 R HN 0.483 nan 8.270 nan 0.000 0.484 225 T N -1.293 113.396 114.554 0.226 0.000 2.645 225 T HA 0.122 4.481 4.350 0.014 0.000 0.273 225 T C 0.814 175.606 174.700 0.154 0.000 0.960 225 T CA -0.489 61.736 62.100 0.208 0.000 1.051 225 T CB 1.615 70.586 68.868 0.172 0.000 1.366 225 T HN 0.699 nan 8.240 nan 0.000 0.536 226 Q N 0.102 119.972 119.800 0.117 0.000 2.156 226 Q HA -0.165 4.184 4.340 0.014 0.000 0.211 226 Q C -0.028 175.985 176.000 0.022 0.000 0.995 226 Q CA 1.960 57.795 55.803 0.054 0.000 0.877 226 Q CB -0.089 28.657 28.738 0.012 0.000 0.920 226 Q HN 0.619 nan 8.270 nan 0.000 0.416 227 E N -0.646 119.518 120.200 -0.060 0.000 2.791 227 E HA -0.170 4.189 4.350 0.014 0.000 0.271 227 E C -0.547 175.905 176.600 -0.247 0.000 1.044 227 E CA 1.226 57.625 56.400 -0.001 0.000 0.814 227 E CB -1.882 28.002 29.700 0.307 0.000 1.400 227 E HN 0.284 nan 8.360 nan 0.000 0.423 228 S N -1.311 113.987 115.700 -0.670 0.000 2.596 228 S HA 0.486 4.964 4.470 0.014 0.000 0.270 228 S C -0.579 173.625 174.600 -0.659 0.000 1.155 228 S CA 0.139 58.027 58.200 -0.519 0.000 0.827 228 S CB 2.253 65.487 63.200 0.056 0.000 1.130 228 S HN 0.177 nan 8.310 nan 0.000 0.467 229 S N 1.404 117.023 115.700 -0.136 0.000 2.537 229 S HA 0.322 4.800 4.470 0.014 0.000 0.286 229 S C 0.707 175.378 174.600 0.118 0.000 1.299 229 S CA -0.204 58.061 58.200 0.108 0.000 1.067 229 S CB -1.458 61.993 63.200 0.418 0.000 0.864 229 S HN 0.947 nan 8.310 nan 0.000 0.494 230 c N 3.722 122.388 118.600 0.110 0.000 2.396 230 c HA 0.807 5.385 4.570 0.014 0.000 0.359 230 c C 0.521 174.755 174.090 0.241 0.000 1.307 230 c CA -0.924 55.518 56.329 0.188 0.000 2.392 230 c CB -0.047 42.580 42.510 0.196 0.000 2.245 230 c HN 0.763 nan 8.230 nan 0.000 0.615 231 T N 0.678 115.394 114.554 0.271 0.000 2.779 231 T HA 0.515 4.874 4.350 0.014 0.000 0.280 231 T C -0.545 174.338 174.700 0.305 0.000 0.987 231 T CA -0.160 62.086 62.100 0.244 0.000 0.966 231 T CB 0.529 69.477 68.868 0.134 0.000 0.933 231 T HN 0.878 nan 8.240 nan 0.000 0.442 232 c N 4.250 122.992 118.600 0.238 0.000 2.379 232 c HA 0.693 5.271 4.570 0.014 0.000 0.323 232 c C 0.001 174.190 174.090 0.165 0.000 1.262 232 c CA -0.979 55.475 56.329 0.209 0.000 1.581 232 c CB -0.513 42.078 42.510 0.134 0.000 2.221 232 c HN 0.817 nan 8.230 nan 0.000 0.497 233 I N 2.933 123.611 120.570 0.180 0.000 2.503 233 I HA 0.241 4.419 4.170 0.014 0.000 0.282 233 I C -0.422 175.729 176.117 0.057 0.000 1.059 233 I CA -0.081 61.293 61.300 0.124 0.000 1.081 233 I CB 1.259 39.338 38.000 0.132 0.000 1.210 233 I HN 0.813 nan 8.210 nan 0.000 0.450 234 Q N 4.352 124.156 119.800 0.006 0.000 2.453 234 Q HA -0.236 4.112 4.340 0.014 0.000 0.350 234 Q C 1.146 176.974 176.000 -0.287 0.000 1.447 234 Q CA 0.844 56.620 55.803 -0.046 0.000 0.968 234 Q CB -1.109 27.645 28.738 0.027 0.000 1.175 234 Q HN 1.239 nan 8.270 nan 0.000 0.354 235 G N -0.182 108.168 108.800 -0.749 0.000 2.284 235 G HA2 -0.300 3.669 3.960 0.014 0.000 0.261 235 G HA3 -0.300 3.669 3.960 0.014 0.000 0.261 235 G C -0.245 174.310 174.900 -0.574 0.000 0.997 235 G CA 0.380 44.642 45.100 -1.397 0.000 0.621 235 G HN 0.525 nan 8.290 nan 0.000 0.534 236 D N 0.740 120.966 120.400 -0.291 0.000 2.349 236 D HA 0.519 5.168 4.640 0.014 0.000 0.232 236 D C 0.066 176.283 176.300 -0.139 0.000 1.071 236 D CA -0.100 53.747 54.000 -0.256 0.000 0.832 236 D CB 1.151 41.752 40.800 -0.331 0.000 1.086 236 D HN 0.224 nan 8.370 nan 0.000 0.504 237 c N 3.134 121.689 118.600 -0.075 0.000 2.341 237 c HA 0.498 5.077 4.570 0.014 0.000 0.338 237 c C -0.341 173.892 174.090 0.238 0.000 1.257 237 c CA -0.770 55.676 56.329 0.194 0.000 1.883 237 c CB -0.735 41.912 42.510 0.228 0.000 2.334 237 c HN 0.444 nan 8.230 nan 0.000 0.524 238 Y N 0.982 121.415 120.300 0.221 0.000 2.509 238 Y HA 0.767 5.325 4.550 0.014 0.000 0.341 238 Y C -0.085 176.019 175.900 0.340 0.000 1.038 238 Y CA -1.135 57.054 58.100 0.149 0.000 1.089 238 Y CB 0.842 39.302 38.460 -0.001 0.000 1.241 238 Y HN 0.958 nan 8.280 nan 0.000 0.468 239 W N -0.876 120.546 121.300 0.204 0.000 2.959 239 W HA 0.819 5.489 4.660 0.016 0.000 0.358 239 W C -2.699 173.896 176.519 0.127 0.000 1.228 239 W CA -1.270 56.151 57.345 0.125 0.000 1.183 239 W CB 0.378 29.892 29.460 0.091 0.000 1.467 239 W HN 0.362 nan 8.180 nan 0.000 0.578 240 V N 2.335 122.402 119.914 0.255 0.000 2.769 240 V HA 0.685 4.813 4.120 0.014 0.000 0.312 240 V C -0.124 176.162 176.094 0.320 0.000 1.061 240 V CA -1.117 61.263 62.300 0.134 0.000 0.931 240 V CB 1.583 33.429 31.823 0.040 0.000 1.010 240 V HN 0.711 nan 8.190 nan 0.000 0.433 241 M N 1.807 121.606 119.600 0.332 0.000 2.593 241 M HA 0.616 5.104 4.480 0.014 0.000 0.290 241 M C -1.013 175.584 176.300 0.496 0.000 1.244 241 M CA -0.436 55.140 55.300 0.460 0.000 0.857 241 M CB 2.884 35.872 32.600 0.647 0.000 1.738 241 M HN 0.556 nan 8.290 nan 0.000 0.461 242 T N 0.395 115.183 114.554 0.389 0.000 2.881 242 T HA 0.442 4.800 4.350 0.014 0.000 0.290 242 T C -1.618 173.042 174.700 -0.067 0.000 1.000 242 T CA -0.597 61.646 62.100 0.238 0.000 0.978 242 T CB 1.526 70.500 68.868 0.178 0.000 0.997 242 T HN 0.534 nan 8.240 nan 0.000 0.443 243 D N 1.381 121.526 120.400 -0.424 0.000 2.542 243 D HA 0.656 5.304 4.640 0.014 0.000 0.252 243 D C -0.011 175.994 176.300 -0.491 0.000 1.222 243 D CA 0.217 53.785 54.000 -0.722 0.000 0.895 243 D CB 1.350 41.094 40.800 -1.760 0.000 1.207 243 D HN 0.919 nan 8.370 nan 0.000 0.558 244 G N 3.042 111.670 108.800 -0.287 0.000 2.343 244 G HA2 0.188 4.156 3.960 0.014 0.000 0.289 244 G HA3 0.188 4.156 3.960 0.014 0.000 0.289 244 G C -3.106 171.732 174.900 -0.104 0.000 1.295 244 G CA -0.838 44.141 45.100 -0.201 0.000 0.869 244 G HN 0.285 nan 8.290 nan 0.000 0.522 245 P HA 0.428 nan 4.420 nan 0.000 0.274 245 P C 0.721 178.043 177.300 0.037 0.000 1.231 245 P CA 0.680 63.748 63.100 -0.054 0.000 0.790 245 P CB 1.717 33.350 31.700 -0.112 0.000 0.951 246 A N 3.091 125.945 122.820 0.057 0.000 2.066 246 A HA -0.129 4.199 4.320 0.014 0.000 0.218 246 A C 1.624 179.252 177.584 0.073 0.000 1.157 246 A CA 1.211 53.343 52.037 0.157 0.000 0.670 246 A CB -1.144 17.936 19.000 0.133 0.000 0.804 246 A HN 0.777 nan 8.150 nan 0.000 0.453 247 N N 0.126 118.783 118.700 -0.070 0.000 2.234 247 N HA 0.030 4.778 4.740 0.014 0.000 0.217 247 N C 0.770 175.919 175.510 -0.602 0.000 1.028 247 N CA -0.250 52.690 53.050 -0.183 0.000 1.080 247 N CB -0.409 38.019 38.487 -0.099 0.000 1.341 247 N HN 0.416 nan 8.380 nan 0.000 0.574 248 R N 0.664 120.709 120.500 -0.757 0.000 3.151 248 R HA 0.041 4.389 4.340 0.014 0.000 0.283 248 R C 0.435 175.848 176.300 -1.479 0.000 1.140 248 R CA -0.556 54.584 56.100 -1.600 0.000 1.162 248 R CB -0.174 29.629 30.300 -0.827 0.000 1.121 248 R HN 0.364 nan 8.270 nan 0.000 0.552 249 Q N -0.300 118.473 119.800 -1.711 0.000 2.469 249 Q HA 0.029 4.378 4.340 0.014 0.000 0.317 249 Q C -0.434 175.450 176.000 -0.194 0.000 1.224 249 Q CA 1.329 56.750 55.803 -0.637 0.000 1.014 249 Q CB 0.579 29.158 28.738 -0.265 0.000 1.297 249 Q HN 0.710 nan 8.270 nan 0.000 0.456 250 A N 1.542 124.336 122.820 -0.044 0.000 2.524 250 A HA 0.539 4.868 4.320 0.014 0.000 0.303 250 A C -1.639 175.602 177.584 -0.571 0.000 1.195 250 A CA -0.617 51.276 52.037 -0.241 0.000 0.651 250 A CB 1.191 20.116 19.000 -0.125 0.000 1.323 250 A HN 0.598 nan 8.150 nan 0.000 0.479 251 Q N 0.381 119.819 119.800 -0.603 0.000 2.309 251 Q HA 0.546 4.894 4.340 0.014 0.000 0.270 251 Q C -1.968 173.856 176.000 -0.294 0.000 1.023 251 Q CA -0.167 55.388 55.803 -0.414 0.000 0.758 251 Q CB 1.810 30.577 28.738 0.049 0.000 1.247 251 Q HN 0.611 nan 8.270 nan 0.000 0.455 252 Y N 0.325 120.771 120.300 0.243 0.000 2.446 252 Y HA 0.685 5.243 4.550 0.014 0.000 0.338 252 Y C 0.230 176.158 175.900 0.047 0.000 1.055 252 Y CA -1.023 57.179 58.100 0.171 0.000 1.101 252 Y CB 1.655 40.109 38.460 -0.009 0.000 1.221 252 Y HN 0.321 nan 8.280 nan 0.000 0.460 253 R N 1.975 122.530 120.500 0.092 0.000 2.774 253 R HA 0.694 5.042 4.340 0.014 0.000 0.272 253 R C -1.684 174.402 176.300 -0.356 0.000 1.000 253 R CA -1.018 54.896 56.100 -0.310 0.000 0.906 253 R CB 2.653 32.506 30.300 -0.746 0.000 1.227 253 R HN 0.658 nan 8.270 nan 0.000 0.468 254 I N 1.812 122.053 120.570 -0.549 0.000 2.406 254 I HA 0.368 4.547 4.170 0.014 0.000 0.290 254 I C -1.041 174.621 176.117 -0.757 0.000 0.999 254 I CA -0.729 60.278 61.300 -0.487 0.000 1.124 254 I CB 1.194 38.991 38.000 -0.338 0.000 1.289 254 I HN 0.389 nan 8.210 nan 0.000 0.441 255 Y N 4.839 124.669 120.300 -0.784 0.000 2.409 255 Y HA 0.492 5.051 4.550 0.015 0.000 0.339 255 Y C 0.019 175.312 175.900 -1.011 0.000 1.033 255 Y CA -0.598 56.881 58.100 -1.035 0.000 1.094 255 Y CB 1.988 39.495 38.460 -1.589 0.000 1.210 255 Y HN 0.409 nan 8.280 nan 0.000 0.456 256 K N 2.376 122.465 120.400 -0.519 0.000 2.345 256 K HA 0.892 5.221 4.320 0.014 0.000 0.255 256 K C -1.514 174.925 176.600 -0.269 0.000 0.934 256 K CA -0.499 55.508 56.287 -0.467 0.000 0.801 256 K CB 1.291 33.502 32.500 -0.483 0.000 1.137 256 K HN 0.792 nan 8.250 nan 0.000 0.424 257 A N 2.803 125.535 122.820 -0.147 0.000 2.486 257 A HA 0.586 4.915 4.320 0.014 0.000 0.289 257 A C -1.334 176.177 177.584 -0.121 0.000 1.176 257 A CA -0.803 51.217 52.037 -0.028 0.000 0.757 257 A CB 1.619 20.745 19.000 0.210 0.000 1.337 257 A HN 0.737 nan 8.150 nan 0.000 0.423 258 N N 0.540 119.163 118.700 -0.127 0.000 2.732 258 N HA 0.201 4.949 4.740 0.014 0.000 0.247 258 N C -1.503 173.867 175.510 -0.233 0.000 1.305 258 N CA 0.031 52.980 53.050 -0.169 0.000 0.762 258 N CB 0.636 39.044 38.487 -0.132 0.000 1.361 258 N HN 0.710 nan 8.380 nan 0.000 0.545 259 Q N 1.138 120.671 119.800 -0.445 0.000 2.346 259 Q HA -0.131 4.218 4.340 0.014 0.000 0.297 259 Q C 0.790 176.300 176.000 -0.817 0.000 1.351 259 Q CA 0.795 55.963 55.803 -1.059 0.000 0.683 259 Q CB -1.546 26.860 28.738 -0.554 0.000 1.034 259 Q HN 0.971 nan 8.270 nan 0.000 0.351 260 G N 0.202 108.647 108.800 -0.591 0.000 2.413 260 G HA2 -0.388 3.580 3.960 0.014 0.000 0.259 260 G HA3 -0.388 3.580 3.960 0.014 0.000 0.259 260 G C 0.200 175.055 174.900 -0.073 0.000 1.003 260 G CA 0.918 45.931 45.100 -0.145 0.000 0.629 260 G HN 0.298 nan 8.290 nan 0.000 0.548 261 R N 0.461 120.891 120.500 -0.115 0.000 2.221 261 R HA 0.466 4.815 4.340 0.014 0.000 0.327 261 R C 0.666 176.957 176.300 -0.015 0.000 1.033 261 R CA -0.827 55.243 56.100 -0.051 0.000 0.887 261 R CB 0.379 30.640 30.300 -0.065 0.000 1.057 261 R HN 0.389 nan 8.270 nan 0.000 0.455 262 I N 5.290 125.876 120.570 0.027 0.000 2.662 262 I HA -0.038 4.140 4.170 0.014 0.000 0.285 262 I C 1.316 177.424 176.117 -0.015 0.000 1.161 262 I CA 0.641 61.966 61.300 0.041 0.000 1.415 262 I CB 0.110 38.154 38.000 0.074 0.000 1.385 262 I HN 0.500 nan 8.210 nan 0.000 0.552 263 I N 4.117 124.653 120.570 -0.056 0.000 2.859 263 I HA 0.776 4.955 4.170 0.014 0.000 0.296 263 I C 0.251 176.306 176.117 -0.103 0.000 1.300 263 I CA -0.438 60.815 61.300 -0.078 0.000 1.020 263 I CB 0.295 38.239 38.000 -0.094 0.000 1.823 263 I HN 0.733 nan 8.210 nan 0.000 0.599 264 G N 3.378 112.123 108.800 -0.093 0.000 2.650 264 G HA2 0.053 4.022 3.960 0.014 0.000 0.686 264 G HA3 0.053 4.022 3.960 0.014 0.000 0.686 264 G C -1.239 173.547 174.900 -0.190 0.000 1.205 264 G CA -0.354 44.673 45.100 -0.122 0.000 0.781 264 G HN 0.976 nan 8.290 nan 0.000 0.648 265 Q N -1.551 118.103 119.800 -0.243 0.000 2.648 265 Q HA 0.876 5.225 4.340 0.014 0.000 0.300 265 Q C -0.894 174.894 176.000 -0.353 0.000 0.954 265 Q CA -1.095 54.454 55.803 -0.424 0.000 0.757 265 Q CB 1.835 30.165 28.738 -0.680 0.000 1.482 265 Q HN 0.777 nan 8.270 nan 0.000 0.437 266 T N 0.305 114.595 114.554 -0.440 0.000 2.916 266 T HA 0.365 4.723 4.350 0.014 0.000 0.305 266 T C -1.649 172.848 174.700 -0.340 0.000 1.119 266 T CA -0.712 61.215 62.100 -0.287 0.000 1.008 266 T CB 1.520 70.291 68.868 -0.163 0.000 1.129 266 T HN 0.477 nan 8.240 nan 0.000 0.480 267 D N 1.936 122.218 120.400 -0.197 0.000 2.177 267 D HA 0.432 5.080 4.640 0.014 0.000 0.247 267 D C -0.332 175.918 176.300 -0.083 0.000 1.063 267 D CA -0.246 53.666 54.000 -0.146 0.000 0.867 267 D CB 1.444 42.203 40.800 -0.068 0.000 1.168 267 D HN 0.380 nan 8.370 nan 0.000 0.445 268 I N 1.575 122.092 120.570 -0.088 0.000 2.312 268 I HA 0.065 4.244 4.170 0.014 0.000 0.290 268 I C 0.637 176.898 176.117 0.240 0.000 1.008 268 I CA -0.425 60.810 61.300 -0.109 0.000 1.226 268 I CB 1.498 39.362 38.000 -0.226 0.000 1.371 268 I HN 0.063 nan 8.210 nan 0.000 0.468 269 S N 6.540 122.456 115.700 0.359 0.000 2.439 269 S HA 0.438 4.917 4.470 0.014 0.000 0.282 269 S C -0.557 174.348 174.600 0.509 0.000 1.170 269 S CA -0.045 58.374 58.200 0.365 0.000 1.054 269 S CB -0.019 63.351 63.200 0.284 0.000 0.956 269 S HN 0.461 nan 8.310 nan 0.000 0.490 270 F N 5.355 125.477 119.950 0.287 0.000 2.675 270 F HA 0.347 4.883 4.527 0.015 0.000 0.390 270 F C -0.513 175.492 175.800 0.342 0.000 1.421 270 F CA -0.770 57.390 58.000 0.267 0.000 1.091 270 F CB 0.178 39.289 39.000 0.185 0.000 2.085 270 F HN 0.472 nan 8.300 nan 0.000 0.525 271 N N 1.276 120.112 118.700 0.226 0.000 2.468 271 N HA 0.392 5.141 4.740 0.014 0.000 0.265 271 N C 1.233 176.805 175.510 0.104 0.000 1.199 271 N CA 1.591 54.778 53.050 0.227 0.000 0.928 271 N CB 1.246 39.833 38.487 0.168 0.000 1.059 271 N HN 0.786 nan 8.380 nan 0.000 0.467 272 G N 0.736 109.694 108.800 0.262 0.000 2.258 272 G HA2 -0.210 3.759 3.960 0.014 0.000 0.233 272 G HA3 -0.210 3.759 3.960 0.014 0.000 0.233 272 G C 0.479 175.273 174.900 -0.176 0.000 1.006 272 G CA 0.089 45.103 45.100 -0.144 0.000 0.620 272 G HN 0.867 nan 8.290 nan 0.000 0.511 273 G N -1.096 107.730 108.800 0.044 0.000 2.511 273 G HA2 0.617 4.586 3.960 0.014 0.000 0.316 273 G HA3 0.617 4.586 3.960 0.014 0.000 0.316 273 G C -0.918 174.482 174.900 0.833 0.000 1.210 273 G CA 0.009 45.233 45.100 0.205 0.000 0.969 273 G HN 0.629 nan 8.290 nan 0.000 0.492 274 H N -0.674 118.765 119.070 0.615 0.000 3.029 274 H HA 0.393 4.958 4.556 0.015 0.000 0.358 274 H C -1.327 173.971 175.328 -0.050 0.000 1.129 274 H CA -0.481 55.798 56.048 0.385 0.000 1.230 274 H CB 1.995 32.078 29.762 0.536 0.000 1.827 274 H HN 0.285 nan 8.280 nan 0.000 0.530 275 I N 4.082 124.250 120.570 -0.670 0.000 2.499 275 I HA 0.300 4.478 4.170 0.014 0.000 0.288 275 I C -0.763 175.204 176.117 -0.249 0.000 1.048 275 I CA -0.600 60.383 61.300 -0.529 0.000 1.062 275 I CB 2.082 39.610 38.000 -0.787 0.000 1.238 275 I HN 0.401 nan 8.210 nan 0.000 0.426 276 E N 4.666 124.789 120.200 -0.128 0.000 2.366 276 E HA 0.246 4.604 4.350 0.014 0.000 0.278 276 E C -1.052 175.549 176.600 0.001 0.000 0.923 276 E CA -0.813 55.574 56.400 -0.021 0.000 0.761 276 E CB 2.336 32.048 29.700 0.020 0.000 1.231 276 E HN 0.579 nan 8.360 nan 0.000 0.443 277 E N 0.241 120.474 120.200 0.057 0.000 2.272 277 E HA -0.221 4.138 4.350 0.014 0.000 0.160 277 E C -0.456 176.159 176.600 0.024 0.000 1.627 277 E CA 0.268 56.710 56.400 0.069 0.000 0.641 277 E CB -1.585 28.164 29.700 0.082 0.000 1.060 277 E HN 0.352 nan 8.360 nan 0.000 0.324 278 c N 1.467 120.080 118.600 0.021 0.000 2.656 278 c HA 0.312 4.890 4.570 0.014 0.000 0.391 278 c C 1.107 175.216 174.090 0.032 0.000 1.300 278 c CA -0.382 55.945 56.329 -0.004 0.000 2.302 278 c CB 0.971 43.467 42.510 -0.024 0.000 2.655 278 c HN 0.539 nan 8.230 nan 0.000 0.656 279 S N 0.561 116.282 115.700 0.035 0.000 2.596 279 S HA 0.550 5.029 4.470 0.014 0.000 0.318 279 S C -0.513 174.144 174.600 0.095 0.000 1.097 279 S CA -0.464 57.789 58.200 0.088 0.000 1.080 279 S CB 0.660 63.922 63.200 0.103 0.000 0.991 279 S HN 0.846 nan 8.310 nan 0.000 0.471 280 c N 2.519 121.190 118.600 0.118 0.000 2.822 280 c HA 0.987 5.566 4.570 0.014 0.000 0.341 280 c C -0.968 173.246 174.090 0.206 0.000 1.301 280 c CA -0.972 55.374 56.329 0.028 0.000 1.706 280 c CB 0.624 43.124 42.510 -0.017 0.000 2.178 280 c HN 0.974 nan 8.230 nan 0.000 0.481 281 Y N -2.187 118.171 120.300 0.096 0.000 2.702 281 Y HA 0.689 5.247 4.550 0.013 0.000 0.336 281 Y C -3.341 172.636 175.900 0.129 0.000 1.203 281 Y CA -2.374 55.830 58.100 0.173 0.000 1.072 281 Y CB 0.288 38.912 38.460 0.273 0.000 1.327 281 Y HN 0.454 nan 8.280 nan 0.000 0.456 282 P HA 0.326 nan 4.420 nan 0.000 0.298 282 P C -1.341 176.067 177.300 0.181 0.000 1.314 282 P CA -0.345 62.827 63.100 0.120 0.000 0.854 282 P CB 1.915 33.688 31.700 0.121 0.000 1.019 283 N N 2.735 121.476 118.700 0.068 0.000 2.664 283 N HA 0.129 4.878 4.740 0.014 0.000 0.268 283 N C -1.038 174.481 175.510 0.015 0.000 1.222 283 N CA 0.009 53.110 53.050 0.085 0.000 0.805 283 N CB 0.079 38.645 38.487 0.133 0.000 1.399 283 N HN 0.315 nan 8.380 nan 0.000 0.547 284 D N 2.509 122.921 120.400 0.021 0.000 2.767 284 D HA -0.103 4.546 4.640 0.014 0.000 0.239 284 D C 0.902 177.199 176.300 -0.005 0.000 1.103 284 D CA 1.488 55.491 54.000 0.006 0.000 0.710 284 D CB -1.407 39.392 40.800 -0.003 0.000 1.084 284 D HN 0.952 nan 8.370 nan 0.000 0.435 285 G N -0.465 108.333 108.800 -0.004 0.000 2.186 285 G HA2 -0.374 3.594 3.960 0.014 0.000 0.266 285 G HA3 -0.374 3.594 3.960 0.014 0.000 0.266 285 G C 0.254 175.115 174.900 -0.066 0.000 0.982 285 G CA 1.089 46.179 45.100 -0.017 0.000 0.670 285 G HN 0.500 nan 8.290 nan 0.000 0.533 286 K N -0.305 120.043 120.400 -0.087 0.000 2.316 286 K HA 0.590 4.918 4.320 0.014 0.000 0.251 286 K C -0.407 176.079 176.600 -0.190 0.000 0.934 286 K CA -0.931 55.276 56.287 -0.135 0.000 0.802 286 K CB 2.998 35.452 32.500 -0.076 0.000 1.171 286 K HN 0.003 nan 8.250 nan 0.000 0.426 287 V N 2.952 122.701 119.914 -0.274 0.000 2.385 287 V HA 0.134 4.263 4.120 0.014 0.000 0.269 287 V C -0.050 175.885 176.094 -0.265 0.000 1.043 287 V CA -0.518 61.606 62.300 -0.292 0.000 0.906 287 V CB 0.739 32.348 31.823 -0.358 0.000 0.995 287 V HN 0.672 nan 8.190 nan 0.000 0.467 288 E N 3.876 123.829 120.200 -0.411 0.000 2.175 288 E HA 0.553 4.912 4.350 0.014 0.000 0.278 288 E C -1.171 175.157 176.600 -0.454 0.000 0.969 288 E CA -0.484 55.670 56.400 -0.409 0.000 0.796 288 E CB 1.692 31.062 29.700 -0.550 0.000 1.104 288 E HN 0.654 nan 8.360 nan 0.000 0.395 289 c N 2.194 120.692 118.600 -0.170 0.000 2.547 289 c HA 0.452 5.031 4.570 0.014 0.000 0.313 289 c C -0.199 173.863 174.090 -0.047 0.000 1.191 289 c CA -0.887 55.380 56.329 -0.103 0.000 1.474 289 c CB 1.101 43.547 42.510 -0.107 0.000 2.081 289 c HN 0.511 nan 8.230 nan 0.000 0.476 290 V N 2.379 122.291 119.914 -0.003 0.000 2.313 290 V HA 0.378 4.507 4.120 0.014 0.000 0.278 290 V C 0.325 176.374 176.094 -0.074 0.000 1.017 290 V CA -0.205 62.068 62.300 -0.045 0.000 0.823 290 V CB 0.278 32.099 31.823 -0.005 0.000 1.010 290 V HN 1.130 nan 8.190 nan 0.000 0.443 291 c N 3.678 122.194 118.600 -0.140 0.000 2.370 291 c HA 0.688 5.267 4.570 0.014 0.000 0.371 291 c C 0.598 174.626 174.090 -0.103 0.000 2.631 291 c CA -0.762 55.489 56.329 -0.130 0.000 1.819 291 c CB 0.679 43.068 42.510 -0.202 0.000 2.131 291 c HN 0.907 nan 8.230 nan 0.000 0.400 292 R N 1.190 121.641 120.500 -0.083 0.000 2.435 292 R HA 0.249 4.598 4.340 0.014 0.000 0.308 292 R C -1.556 174.784 176.300 0.066 0.000 0.975 292 R CA -0.116 55.970 56.100 -0.022 0.000 0.867 292 R CB 0.733 31.008 30.300 -0.042 0.000 1.171 292 R HN 0.827 nan 8.270 nan 0.000 0.470 293 D N 3.626 124.121 120.400 0.158 0.000 2.352 293 D HA 0.116 4.764 4.640 0.014 0.000 0.245 293 D C 0.542 177.056 176.300 0.356 0.000 1.224 293 D CA 0.119 54.333 54.000 0.357 0.000 0.879 293 D CB 1.480 42.556 40.800 0.460 0.000 1.057 293 D HN 0.830 nan 8.370 nan 0.000 0.491 294 G N 3.436 112.584 108.800 0.580 0.000 2.838 294 G HA2 -0.164 3.804 3.960 0.014 0.000 0.210 294 G HA3 -0.164 3.804 3.960 0.014 0.000 0.210 294 G C 0.921 175.915 174.900 0.157 0.000 1.153 294 G CA -0.194 45.078 45.100 0.285 0.000 0.778 294 G HN 0.474 nan 8.290 nan 0.000 0.539 295 W N 1.969 123.141 121.300 -0.213 0.000 2.374 295 W HA 0.161 4.830 4.660 0.014 0.000 0.308 295 W C 0.952 177.453 176.519 -0.031 0.000 1.061 295 W CA 1.583 58.789 57.345 -0.232 0.000 1.262 295 W CB -0.433 28.840 29.460 -0.311 0.000 1.233 295 W HN -0.010 nan 8.180 nan 0.000 0.460 296 T N 0.765 115.342 114.554 0.039 0.000 3.308 296 T HA 0.417 4.776 4.350 0.014 0.000 0.270 296 T C 0.043 174.716 174.700 -0.044 0.000 0.992 296 T CA -0.010 62.021 62.100 -0.115 0.000 0.931 296 T CB -0.145 68.468 68.868 -0.426 0.000 1.142 296 T HN 0.243 nan 8.240 nan 0.000 0.525 297 G N 0.601 109.455 108.800 0.091 0.000 2.487 297 G HA2 0.462 4.431 3.960 0.014 0.000 0.314 297 G HA3 0.462 4.431 3.960 0.014 0.000 0.314 297 G C 0.734 175.707 174.900 0.120 0.000 1.267 297 G CA -0.512 44.661 45.100 0.122 0.000 0.937 297 G HN 0.246 nan 8.290 nan 0.000 0.481 298 T N -0.653 113.959 114.554 0.097 0.000 2.990 298 T HA 0.087 4.446 4.350 0.014 0.000 0.249 298 T C 0.708 175.392 174.700 -0.027 0.000 1.039 298 T CA -0.120 62.002 62.100 0.036 0.000 1.036 298 T CB -0.055 68.831 68.868 0.030 0.000 0.994 298 T HN 0.494 nan 8.240 nan 0.000 0.489 299 N N 1.552 120.306 118.700 0.090 0.000 2.443 299 N HA 0.324 5.072 4.740 0.014 0.000 0.295 299 N C -0.825 174.836 175.510 0.251 0.000 1.076 299 N CA -0.777 52.348 53.050 0.125 0.000 0.919 299 N CB 1.401 40.080 38.487 0.320 0.000 1.176 299 N HN 0.259 nan 8.380 nan 0.000 0.487 300 R N 0.747 121.342 120.500 0.158 0.000 2.500 300 R HA 0.436 4.785 4.340 0.014 0.000 0.275 300 R C -2.080 174.250 176.300 0.051 0.000 1.051 300 R CA -1.452 54.715 56.100 0.112 0.000 1.088 300 R CB 0.860 31.147 30.300 -0.021 0.000 1.063 300 R HN 0.535 nan 8.270 nan 0.000 0.511 301 P HA 0.215 nan 4.420 nan 0.000 0.290 301 P C -0.836 176.204 177.300 -0.434 0.000 1.275 301 P CA -0.355 62.318 63.100 -0.711 0.000 0.841 301 P CB 1.511 32.648 31.700 -0.937 0.000 1.042 302 V N 3.022 122.674 119.914 -0.435 0.000 3.046 302 V HA 0.630 4.759 4.120 0.014 0.000 0.316 302 V C 0.199 176.105 176.094 -0.314 0.000 1.104 302 V CA -0.878 61.219 62.300 -0.339 0.000 1.006 302 V CB 1.894 33.443 31.823 -0.457 0.000 1.058 302 V HN 0.549 nan 8.190 nan 0.000 0.440 303 L N 0.514 121.619 121.223 -0.197 0.000 2.737 303 L HA 0.710 5.058 4.340 0.014 0.000 0.261 303 L C -1.480 175.355 176.870 -0.058 0.000 0.949 303 L CA -0.577 54.173 54.840 -0.151 0.000 0.952 303 L CB 1.655 43.561 42.059 -0.256 0.000 1.337 303 L HN 0.302 nan 8.230 nan 0.000 0.430 304 V N 4.642 124.565 119.914 0.015 0.000 2.385 304 V HA 0.452 4.581 4.120 0.014 0.000 0.269 304 V C 0.458 176.557 176.094 0.008 0.000 1.043 304 V CA -0.029 62.283 62.300 0.020 0.000 0.906 304 V CB 1.277 33.149 31.823 0.082 0.000 0.995 304 V HN 0.599 nan 8.190 nan 0.000 0.467 305 I N 3.857 124.389 120.570 -0.064 0.000 2.359 305 I HA 0.447 4.625 4.170 0.014 0.000 0.294 305 I C 0.536 176.582 176.117 -0.119 0.000 0.987 305 I CA 0.103 61.361 61.300 -0.070 0.000 1.225 305 I CB 1.696 39.608 38.000 -0.146 0.000 1.366 305 I HN 0.535 nan 8.210 nan 0.000 0.466 309 D N 1.833 122.293 120.400 0.099 0.000 2.788 309 D HA 0.137 4.785 4.640 0.014 0.000 0.289 309 D C 0.951 177.277 176.300 0.044 0.000 1.340 309 D CA -0.664 53.368 54.000 0.052 0.000 0.831 309 D CB 0.015 40.830 40.800 0.026 0.000 1.103 309 D HN -0.089 nan 8.370 nan 0.000 0.476 310 L N 0.177 121.447 121.223 0.078 0.000 4.914 310 L HA -0.228 4.120 4.340 0.014 0.000 0.443 310 L C 0.205 177.142 176.870 0.112 0.000 1.095 310 L CA 1.231 56.114 54.840 0.072 0.000 0.975 310 L CB -2.856 39.207 42.059 0.007 0.000 1.914 310 L HN 0.484 nan 8.230 nan 0.000 0.837 311 S N 0.293 116.033 115.700 0.066 0.000 2.549 311 S HA 0.474 4.952 4.470 0.014 0.000 0.279 311 S C -0.299 174.341 174.600 0.067 0.000 1.321 311 S CA -0.059 58.150 58.200 0.016 0.000 1.054 311 S CB 1.365 64.550 63.200 -0.025 0.000 0.899 311 S HN 0.393 nan 8.310 nan 0.000 0.497 312 Y N 0.292 120.570 120.300 -0.037 0.000 2.705 312 Y HA 0.826 5.385 4.550 0.014 0.000 0.332 312 Y C -0.509 175.370 175.900 -0.034 0.000 1.157 312 Y CA -1.695 56.376 58.100 -0.049 0.000 1.091 312 Y CB 1.286 39.703 38.460 -0.072 0.000 1.301 312 Y HN 0.800 nan 8.280 nan 0.000 0.488 313 R N 1.481 122.083 120.500 0.170 0.000 2.548 313 R HA 0.734 5.083 4.340 0.014 0.000 0.280 313 R C -2.503 173.887 176.300 0.150 0.000 1.061 313 R CA -0.766 55.377 56.100 0.071 0.000 0.915 313 R CB 2.410 32.727 30.300 0.029 0.000 1.210 313 R HN 0.856 nan 8.270 nan 0.000 0.442 314 V N 3.105 123.102 119.914 0.137 0.000 3.114 314 V HA 0.991 5.119 4.120 0.014 0.000 0.308 314 V C -0.519 175.643 176.094 0.112 0.000 1.168 314 V CA 0.444 62.744 62.300 -0.001 0.000 1.015 314 V CB 2.079 33.797 31.823 -0.176 0.000 1.050 314 V HN 1.013 nan 8.190 nan 0.000 0.433 315 G N 2.475 111.270 108.800 -0.008 0.000 2.404 315 G HA2 0.302 4.271 3.960 0.014 0.000 0.253 315 G HA3 0.302 4.271 3.960 0.014 0.000 0.253 315 G C -2.220 172.635 174.900 -0.075 0.000 1.253 315 G CA -0.391 44.871 45.100 0.269 0.000 0.917 315 G HN 0.683 nan 8.290 nan 0.000 0.480 316 Y N -0.415 119.916 120.300 0.051 0.000 2.528 316 Y HA 0.674 5.233 4.550 0.015 0.000 0.335 316 Y C 0.719 176.524 175.900 -0.159 0.000 1.093 316 Y CA -0.859 57.223 58.100 -0.030 0.000 1.134 316 Y CB 1.876 40.351 38.460 0.025 0.000 1.253 316 Y HN 0.479 nan 8.280 nan 0.000 0.478 317 L N 2.467 123.647 121.223 -0.072 0.000 2.477 317 L HA -0.027 4.321 4.340 0.014 0.000 0.272 317 L C 0.583 177.407 176.870 -0.077 0.000 1.157 317 L CA -0.139 54.568 54.840 -0.222 0.000 0.889 317 L CB 0.322 42.271 42.059 -0.183 0.000 1.158 317 L HN 0.987 nan 8.230 nan 0.000 0.473 318 c N 3.978 122.500 118.600 -0.130 0.000 2.382 318 c HA -0.210 4.368 4.570 0.014 0.000 0.281 318 c C 1.749 175.850 174.090 0.017 0.000 1.191 318 c CA 0.467 56.770 56.329 -0.044 0.000 1.772 318 c CB -1.322 41.152 42.510 -0.059 0.000 2.013 318 c HN 0.995 nan 8.230 nan 0.000 0.437 319 A N 0.625 123.454 122.820 0.014 0.000 2.354 319 A HA 0.144 4.472 4.320 0.014 0.000 0.290 319 A C 1.271 178.923 177.584 0.113 0.000 1.037 319 A CA 0.926 52.989 52.037 0.043 0.000 1.257 319 A CB -0.329 18.684 19.000 0.021 0.000 0.757 319 A HN 1.172 nan 8.150 nan 0.000 0.335 320 G N 1.461 110.325 108.800 0.106 0.000 3.186 320 G HA2 0.368 4.337 3.960 0.014 0.000 0.214 320 G HA3 0.368 4.337 3.960 0.014 0.000 0.214 320 G C 0.144 175.222 174.900 0.297 0.000 1.222 320 G CA 0.406 45.616 45.100 0.183 0.000 0.921 320 G HN 0.669 nan 8.290 nan 0.000 0.504 321 I N 1.271 121.945 120.570 0.172 0.000 2.466 321 I HA 0.327 4.506 4.170 0.014 0.000 0.289 321 I C -2.229 173.712 176.117 -0.293 0.000 1.026 321 I CA -2.576 58.700 61.300 -0.040 0.000 1.078 321 I CB 3.440 41.408 38.000 -0.054 0.000 1.249 321 I HN -0.117 nan 8.210 nan 0.000 0.429 322 P HA 0.182 nan 4.420 nan 0.000 0.284 322 P C -0.306 176.773 177.300 -0.368 0.000 1.253 322 P CA -0.409 62.207 63.100 -0.806 0.000 0.800 322 P CB 1.483 32.426 31.700 -1.260 0.000 0.961 323 S N -0.123 115.438 115.700 -0.232 0.000 2.902 323 S HA 0.254 4.733 4.470 0.014 0.000 0.250 323 S C -0.190 174.348 174.600 -0.102 0.000 1.046 323 S CA -0.493 57.611 58.200 -0.160 0.000 1.069 323 S CB -0.313 62.794 63.200 -0.154 0.000 0.967 323 S HN 0.367 nan 8.310 nan 0.000 0.530 324 D N 1.007 121.354 120.400 -0.088 0.000 2.467 324 D HA 0.686 5.334 4.640 0.014 0.000 0.245 324 D C -1.089 175.210 176.300 -0.003 0.000 1.038 324 D CA -0.109 53.874 54.000 -0.028 0.000 1.038 324 D CB 2.346 43.143 40.800 -0.004 0.000 1.278 324 D HN 0.138 nan 8.370 nan 0.000 0.564 325 T N 2.127 116.708 114.554 0.045 0.000 3.109 325 T HA 0.425 4.783 4.350 0.014 0.000 0.311 325 T C -2.619 172.170 174.700 0.148 0.000 1.011 325 T CA -0.990 61.164 62.100 0.090 0.000 1.026 325 T CB 2.091 71.032 68.868 0.122 0.000 1.047 325 T HN 0.262 nan 8.240 nan 0.000 0.448 326 P HA 0.373 nan 4.420 nan 0.000 0.271 326 P C -0.754 176.590 177.300 0.073 0.000 1.218 326 P CA -0.484 62.688 63.100 0.120 0.000 0.780 326 P CB 0.913 32.693 31.700 0.133 0.000 0.901 327 R N 0.340 120.862 120.500 0.035 0.000 2.774 327 R HA 0.784 5.133 4.340 0.014 0.000 0.272 327 R C -0.132 176.164 176.300 -0.007 0.000 1.000 327 R CA -1.058 55.035 56.100 -0.012 0.000 0.906 327 R CB 0.570 30.821 30.300 -0.082 0.000 1.227 327 R HN 0.407 nan 8.270 nan 0.000 0.468 328 G N 0.284 109.081 108.800 -0.006 0.000 2.557 328 G HA2 0.203 4.172 3.960 0.014 0.000 0.292 328 G HA3 0.203 4.172 3.960 0.014 0.000 0.292 328 G C -0.227 174.670 174.900 -0.005 0.000 1.237 328 G CA -0.660 44.458 45.100 0.030 0.000 0.978 328 G HN 0.760 nan 8.290 nan 0.000 0.498 329 E N -0.280 119.935 120.200 0.025 0.000 1.987 329 E HA 0.000 4.359 4.350 0.014 0.000 0.198 329 E C 0.612 177.229 176.600 0.029 0.000 0.968 329 E CA 0.732 57.140 56.400 0.014 0.000 0.867 329 E CB -0.240 29.476 29.700 0.026 0.000 0.819 329 E HN 0.566 nan 8.360 nan 0.000 0.516 336 S N -0.758 114.905 115.700 -0.062 0.000 2.536 336 S HA 0.344 4.823 4.470 0.014 0.000 0.246 336 S C 0.755 175.347 174.600 -0.014 0.000 1.077 336 S CA -0.188 57.963 58.200 -0.083 0.000 1.091 336 S CB 0.201 63.300 63.200 -0.168 0.000 1.148 336 S HN 0.996 nan 8.310 nan 0.000 0.447 337 c N 3.152 121.745 118.600 -0.011 0.000 2.443 337 c HA 0.052 4.631 4.570 0.014 0.000 0.290 337 c C 2.216 176.341 174.090 0.059 0.000 1.476 337 c CA 0.945 57.277 56.329 0.004 0.000 1.772 337 c CB -1.550 40.946 42.510 -0.024 0.000 1.714 337 c HN 0.888 nan 8.230 nan 0.000 0.562 338 T N -1.225 113.356 114.554 0.045 0.000 3.098 338 T HA 0.110 4.468 4.350 0.014 0.000 0.246 338 T C 0.725 175.464 174.700 0.065 0.000 0.983 338 T CA 0.572 62.711 62.100 0.066 0.000 1.094 338 T CB 0.268 69.132 68.868 -0.006 0.000 1.035 338 T HN 0.356 nan 8.240 nan 0.000 0.456 339 S N 1.889 117.513 115.700 -0.126 0.000 2.648 339 S HA 0.601 5.080 4.470 0.014 0.000 0.305 339 S C -2.733 171.409 174.600 -0.763 0.000 1.094 339 S CA -1.238 56.756 58.200 -0.343 0.000 0.983 339 S CB 1.949 64.983 63.200 -0.277 0.000 1.101 339 S HN 0.188 nan 8.310 nan 0.000 0.514 340 P HA 0.259 nan 4.420 nan 0.000 0.272 340 P C -1.202 175.819 177.300 -0.466 0.000 1.223 340 P CA -0.147 62.357 63.100 -0.992 0.000 0.784 340 P CB 0.442 31.767 31.700 -0.623 0.000 0.923 341 M N 0.655 120.105 119.600 -0.250 0.000 2.518 341 M HA 0.591 5.080 4.480 0.014 0.000 0.300 341 M C 0.409 176.764 176.300 0.092 0.000 1.175 341 M CA -0.066 55.151 55.300 -0.139 0.000 0.890 341 M CB 1.815 34.237 32.600 -0.297 0.000 1.710 341 M HN 0.829 nan 8.290 nan 0.000 0.453 345 Q N -0.674 119.161 119.800 0.058 0.000 2.226 345 Q HA 0.620 4.968 4.340 0.014 0.000 0.256 345 Q C 0.648 176.712 176.000 0.107 0.000 0.962 345 Q CA -0.396 55.458 55.803 0.084 0.000 0.887 345 Q CB 1.688 30.481 28.738 0.091 0.000 1.282 345 Q HN 0.282 nan 8.270 nan 0.000 0.449 346 G N -0.213 108.675 108.800 0.147 0.000 3.596 346 G HA2 0.135 4.103 3.960 0.014 0.000 0.274 346 G HA3 0.135 4.103 3.960 0.014 0.000 0.274 346 G C -0.216 174.848 174.900 0.272 0.000 1.007 346 G CA 0.211 45.425 45.100 0.189 0.000 0.825 346 G HN 0.412 nan 8.290 nan 0.000 0.508 347 Y N 0.409 120.766 120.300 0.096 0.000 3.310 347 Y HA 0.743 5.301 4.550 0.015 0.000 0.309 347 Y C 0.780 176.748 175.900 0.114 0.000 1.629 347 Y CA 0.032 58.194 58.100 0.103 0.000 0.862 347 Y CB 1.501 40.013 38.460 0.087 0.000 1.296 347 Y HN 0.373 nan 8.280 nan 0.000 0.737 348 G N -0.119 108.537 108.800 -0.240 0.000 2.356 348 G HA2 0.409 4.378 3.960 0.014 0.000 0.288 348 G HA3 0.409 4.378 3.960 0.014 0.000 0.288 348 G C -2.403 172.347 174.900 -0.249 0.000 1.302 348 G CA -0.097 44.907 45.100 -0.162 0.000 0.887 348 G HN 0.984 nan 8.290 nan 0.000 0.521 349 V N -0.543 119.301 119.914 -0.117 0.000 3.188 349 V HA 0.784 4.912 4.120 0.014 0.000 0.305 349 V C -0.508 175.427 176.094 -0.265 0.000 1.232 349 V CA -0.807 61.425 62.300 -0.113 0.000 1.043 349 V CB 2.046 33.914 31.823 0.075 0.000 1.068 349 V HN 1.062 nan 8.190 nan 0.000 0.439 350 K N 1.876 121.860 120.400 -0.694 0.000 2.322 350 K HA 0.617 4.945 4.320 0.014 0.000 0.283 350 K C -0.040 176.411 176.600 -0.249 0.000 1.042 350 K CA 0.643 56.573 56.287 -0.596 0.000 0.958 350 K CB 0.822 32.711 32.500 -1.019 0.000 0.984 350 K HN 0.986 nan 8.250 nan 0.000 0.473 351 G N 2.511 111.257 108.800 -0.091 0.000 3.022 351 G HA2 0.689 4.657 3.960 0.014 0.000 0.284 351 G HA3 0.689 4.657 3.960 0.014 0.000 0.284 351 G C -1.504 173.463 174.900 0.113 0.000 1.375 351 G CA -0.818 44.319 45.100 0.060 0.000 0.902 351 G HN 0.628 nan 8.290 nan 0.000 0.538 352 F N -2.211 117.675 119.950 -0.107 0.000 2.789 352 F HA 0.903 5.440 4.527 0.016 0.000 0.319 352 F C -0.247 175.485 175.800 -0.114 0.000 1.168 352 F CA -1.130 56.781 58.000 -0.148 0.000 0.934 352 F CB 1.542 40.391 39.000 -0.252 0.000 1.375 352 F HN 1.210 nan 8.300 nan 0.000 0.480 353 G N 0.408 108.857 108.800 -0.585 0.000 2.655 353 G HA2 0.543 4.511 3.960 0.014 0.000 0.296 353 G HA3 0.543 4.511 3.960 0.014 0.000 0.296 353 G C -2.617 172.145 174.900 -0.229 0.000 1.485 353 G CA -0.813 43.977 45.100 -0.517 0.000 0.869 353 G HN 0.646 nan 8.290 nan 0.000 0.540 354 F N 0.534 120.505 119.950 0.035 0.000 2.508 354 F HA 0.624 5.159 4.527 0.013 0.000 0.325 354 F C 0.765 176.605 175.800 0.066 0.000 1.090 354 F CA -0.917 57.043 58.000 -0.067 0.000 0.945 354 F CB 2.495 41.450 39.000 -0.075 0.000 1.156 354 F HN 0.279 nan 8.300 nan 0.000 0.463 355 R N 3.011 123.549 120.500 0.063 0.000 2.210 355 R HA 0.204 4.553 4.340 0.014 0.000 0.338 355 R C -1.020 175.211 176.300 -0.114 0.000 1.062 355 R CA -0.378 55.503 56.100 -0.365 0.000 0.902 355 R CB 0.491 30.071 30.300 -1.200 0.000 1.050 355 R HN 0.594 nan 8.270 nan 0.000 0.461 356 Q N 3.603 123.390 119.800 -0.021 0.000 2.509 356 Q HA 0.187 4.536 4.340 0.014 0.000 0.230 356 Q C 0.868 176.841 176.000 -0.045 0.000 1.089 356 Q CA 0.227 56.034 55.803 0.006 0.000 0.901 356 Q CB 1.702 30.463 28.738 0.039 0.000 1.208 356 Q HN 1.013 nan 8.270 nan 0.000 0.529 357 G N 2.903 111.659 108.800 -0.074 0.000 3.581 357 G HA2 -0.421 3.548 3.960 0.014 0.000 0.336 357 G HA3 -0.421 3.548 3.960 0.014 0.000 0.336 357 G C 0.873 175.734 174.900 -0.066 0.000 1.259 357 G CA 1.232 46.295 45.100 -0.062 0.000 1.001 357 G HN 0.499 nan 8.290 nan 0.000 0.662 358 T N 1.092 115.645 114.554 -0.001 0.000 2.955 358 T HA 0.312 4.671 4.350 0.014 0.000 0.251 358 T C 0.566 175.344 174.700 0.131 0.000 1.002 358 T CA 0.696 62.848 62.100 0.087 0.000 0.970 358 T CB 0.210 69.125 68.868 0.078 0.000 1.091 358 T HN 0.500 nan 8.240 nan 0.000 0.495 359 D N 0.921 121.346 120.400 0.042 0.000 2.363 359 D HA 0.429 5.078 4.640 0.014 0.000 0.240 359 D C -0.490 175.846 176.300 0.060 0.000 1.236 359 D CA 0.152 54.155 54.000 0.005 0.000 0.927 359 D CB 0.852 41.596 40.800 -0.093 0.000 1.150 359 D HN -0.064 nan 8.370 nan 0.000 0.458 360 V N 0.546 120.470 119.914 0.017 0.000 2.888 360 V HA 0.320 4.449 4.120 0.014 0.000 0.309 360 V C -1.271 174.819 176.094 -0.008 0.000 1.114 360 V CA -0.922 61.452 62.300 0.123 0.000 0.940 360 V CB 1.810 33.802 31.823 0.282 0.000 1.021 360 V HN 0.534 nan 8.190 nan 0.000 0.426 361 W N 5.533 126.905 121.300 0.120 0.000 2.361 361 W HA 0.754 5.423 4.660 0.016 0.000 0.309 361 W C 0.092 176.541 176.519 -0.116 0.000 1.122 361 W CA -0.539 56.857 57.345 0.085 0.000 1.208 361 W CB 1.631 31.254 29.460 0.271 0.000 1.246 361 W HN 0.556 nan 8.180 nan 0.000 0.490 362 M N 3.355 122.980 119.600 0.040 0.000 2.259 362 M HA 0.768 5.256 4.480 0.014 0.000 0.304 362 M C -0.083 176.030 176.300 -0.312 0.000 1.019 362 M CA -0.655 54.493 55.300 -0.253 0.000 0.922 362 M CB 1.556 34.059 32.600 -0.161 0.000 1.600 362 M HN 0.391 nan 8.290 nan 0.000 0.433 363 G N 2.824 111.258 108.800 -0.610 0.000 2.476 363 G HA2 0.858 4.827 3.960 0.014 0.000 0.286 363 G HA3 0.858 4.827 3.960 0.014 0.000 0.286 363 G C -0.973 173.706 174.900 -0.369 0.000 1.177 363 G CA -0.859 44.008 45.100 -0.389 0.000 0.870 363 G HN 1.097 nan 8.290 nan 0.000 0.528 364 R N -1.069 119.045 120.500 -0.643 0.000 2.739 364 R HA 0.394 4.742 4.340 0.014 0.000 0.266 364 R C -0.815 175.253 176.300 -0.388 0.000 1.044 364 R CA -0.738 55.153 56.100 -0.349 0.000 0.885 364 R CB 0.183 30.356 30.300 -0.212 0.000 1.260 364 R HN 0.684 nan 8.270 nan 0.000 0.477 365 T N 0.305 114.815 114.554 -0.073 0.000 2.884 365 T HA 0.273 4.631 4.350 0.014 0.000 0.298 365 T C 1.725 176.423 174.700 -0.003 0.000 0.998 365 T CA -0.760 61.370 62.100 0.050 0.000 1.124 365 T CB 0.571 69.544 68.868 0.175 0.000 0.931 365 T HN 0.557 nan 8.240 nan 0.000 0.531 366 I N 1.447 122.024 120.570 0.013 0.000 2.151 366 I HA -0.147 4.032 4.170 0.014 0.000 0.243 366 I C 2.032 178.154 176.117 0.009 0.000 1.080 366 I CA 1.089 62.389 61.300 -0.001 0.000 1.339 366 I CB -0.469 37.536 38.000 0.009 0.000 1.039 366 I HN 0.692 nan 8.210 nan 0.000 0.409 367 S N 0.625 116.347 115.700 0.035 0.000 2.533 367 S HA 0.100 4.579 4.470 0.014 0.000 0.282 367 S C 1.140 175.768 174.600 0.047 0.000 1.304 367 S CA -0.355 57.870 58.200 0.043 0.000 1.063 367 S CB 0.558 63.800 63.200 0.070 0.000 0.881 367 S HN 0.178 nan 8.310 nan 0.000 0.493 368 R N 2.645 123.165 120.500 0.032 0.000 2.275 368 R HA 0.072 4.421 4.340 0.014 0.000 0.199 368 R C 1.353 177.685 176.300 0.053 0.000 0.989 368 R CA 0.949 57.064 56.100 0.026 0.000 1.016 368 R CB -0.039 30.265 30.300 0.008 0.000 0.918 368 R HN 0.578 nan 8.270 nan 0.000 0.473 369 T N -0.876 113.721 114.554 0.071 0.000 3.114 369 T HA 0.150 4.509 4.350 0.014 0.000 0.240 369 T C 0.813 175.589 174.700 0.126 0.000 0.983 369 T CA 0.137 62.291 62.100 0.089 0.000 1.151 369 T CB 0.400 69.311 68.868 0.072 0.000 0.974 369 T HN 0.004 nan 8.240 nan 0.000 0.442 370 S N 0.801 116.591 115.700 0.149 0.000 2.738 370 S HA 0.476 4.954 4.470 0.014 0.000 0.284 370 S C 0.083 174.843 174.600 0.266 0.000 1.146 370 S CA -0.733 57.599 58.200 0.219 0.000 0.997 370 S CB 0.926 64.300 63.200 0.289 0.000 1.081 370 S HN 0.174 nan 8.310 nan 0.000 0.553 371 R N 1.695 122.408 120.500 0.356 0.000 3.956 371 R HA 0.278 4.627 4.340 0.014 0.000 0.237 371 R C -0.742 175.876 176.300 0.530 0.000 1.552 371 R CA -0.154 56.175 56.100 0.382 0.000 1.529 371 R CB -0.027 30.466 30.300 0.322 0.000 1.376 371 R HN 0.581 nan 8.270 nan 0.000 0.733 372 S N -0.471 115.441 115.700 0.354 0.000 2.521 372 S HA 0.782 5.261 4.470 0.014 0.000 0.295 372 S C 0.138 174.819 174.600 0.135 0.000 1.098 372 S CA -0.635 57.673 58.200 0.180 0.000 0.999 372 S CB 2.233 65.378 63.200 -0.092 0.000 1.034 372 S HN 0.590 nan 8.310 nan 0.000 0.483 373 G N 0.890 109.770 108.800 0.132 0.000 2.757 373 G HA2 0.047 4.016 3.960 0.014 0.000 0.686 373 G HA3 0.047 4.016 3.960 0.014 0.000 0.686 373 G C -1.130 173.949 174.900 0.298 0.000 1.452 373 G CA -0.625 44.572 45.100 0.160 0.000 0.922 373 G HN 1.176 nan 8.290 nan 0.000 0.588 374 F N 2.005 122.055 119.950 0.167 0.000 2.561 374 F HA 0.693 5.230 4.527 0.015 0.000 0.313 374 F C 0.055 175.982 175.800 0.212 0.000 1.126 374 F CA -0.261 57.864 58.000 0.208 0.000 0.918 374 F CB 1.814 40.982 39.000 0.281 0.000 1.199 374 F HN 0.928 nan 8.300 nan 0.000 0.444 375 E N 5.745 125.662 120.200 -0.472 0.000 2.429 375 E HA 0.633 4.992 4.350 0.014 0.000 0.276 375 E C -1.906 174.511 176.600 -0.305 0.000 0.953 375 E CA -1.102 55.191 56.400 -0.179 0.000 0.787 375 E CB 3.200 32.856 29.700 -0.072 0.000 1.307 375 E HN 0.673 nan 8.360 nan 0.000 0.458 376 I N 1.950 122.530 120.570 0.016 0.000 2.548 376 I HA 0.353 4.532 4.170 0.014 0.000 0.287 376 I C -1.859 174.474 176.117 0.361 0.000 1.103 376 I CA -0.819 60.550 61.300 0.114 0.000 1.049 376 I CB 0.993 39.095 38.000 0.169 0.000 1.232 376 I HN 0.585 nan 8.210 nan 0.000 0.429 377 L N 6.272 127.647 121.223 0.254 0.000 2.322 377 L HA 0.662 5.011 4.340 0.014 0.000 0.269 377 L C -0.244 176.592 176.870 -0.058 0.000 1.012 377 L CA -0.917 54.020 54.840 0.163 0.000 0.815 377 L CB 1.651 43.718 42.059 0.014 0.000 1.295 377 L HN 0.554 nan 8.230 nan 0.000 0.438 378 R N 2.062 122.258 120.500 -0.506 0.000 2.371 378 R HA 0.485 4.834 4.340 0.014 0.000 0.312 378 R C -1.220 174.824 176.300 -0.427 0.000 0.980 378 R CA -0.635 54.944 56.100 -0.868 0.000 0.867 378 R CB 0.826 30.065 30.300 -1.768 0.000 1.163 378 R HN 0.482 nan 8.270 nan 0.000 0.492 379 I N 3.808 124.224 120.570 -0.258 0.000 2.428 379 I HA 0.185 4.364 4.170 0.014 0.000 0.289 379 I C 0.549 176.590 176.117 -0.126 0.000 1.019 379 I CA -0.525 60.690 61.300 -0.142 0.000 1.351 379 I CB 1.200 39.156 38.000 -0.074 0.000 1.412 379 I HN 0.543 nan 8.210 nan 0.000 0.513 380 K N 5.770 126.113 120.400 -0.095 0.000 2.382 380 K HA 0.049 4.378 4.320 0.014 0.000 0.275 380 K C 0.786 177.371 176.600 -0.024 0.000 1.009 380 K CA 0.048 56.294 56.287 -0.069 0.000 0.970 380 K CB 0.296 32.763 32.500 -0.055 0.000 0.934 380 K HN 0.515 nan 8.250 nan 0.000 0.479 381 N N 2.111 120.810 118.700 -0.002 0.000 2.644 381 N HA -0.213 4.536 4.740 0.014 0.000 0.248 381 N C 0.623 176.173 175.510 0.066 0.000 1.150 381 N CA 1.105 54.179 53.050 0.039 0.000 0.727 381 N CB -1.004 37.499 38.487 0.027 0.000 1.091 381 N HN 0.881 nan 8.380 nan 0.000 0.556 382 G N -1.155 107.680 108.800 0.060 0.000 2.776 382 G HA2 -0.188 3.781 3.960 0.014 0.000 0.209 382 G HA3 -0.188 3.781 3.960 0.014 0.000 0.209 382 G C 1.033 176.007 174.900 0.124 0.000 1.145 382 G CA 0.399 45.539 45.100 0.067 0.000 0.791 382 G HN 0.576 nan 8.290 nan 0.000 0.530 383 W N 1.699 123.001 121.300 0.002 0.000 2.863 383 W HA 0.026 4.695 4.660 0.015 0.000 0.258 383 W C 1.554 178.088 176.519 0.025 0.000 1.298 383 W CA 1.492 58.850 57.345 0.022 0.000 1.451 383 W CB 0.329 29.811 29.460 0.037 0.000 1.107 383 W HN 0.256 nan 8.180 nan 0.000 0.641 384 T N -2.843 111.812 114.554 0.167 0.000 2.954 384 T HA 0.248 4.607 4.350 0.014 0.000 0.252 384 T C 0.394 175.117 174.700 0.038 0.000 0.983 384 T CA -0.039 62.119 62.100 0.096 0.000 0.941 384 T CB 0.621 69.580 68.868 0.152 0.000 1.141 384 T HN -0.034 nan 8.240 nan 0.000 0.500 385 Q N 0.567 120.389 119.800 0.036 0.000 2.413 385 Q HA 0.482 4.830 4.340 0.014 0.000 0.276 385 Q C -0.133 175.872 176.000 0.008 0.000 1.099 385 Q CA -0.617 55.196 55.803 0.016 0.000 0.814 385 Q CB 1.978 30.727 28.738 0.019 0.000 1.379 385 Q HN 0.060 nan 8.270 nan 0.000 0.436 386 T N 0.440 114.993 114.554 -0.001 0.000 3.745 386 T HA -0.019 4.339 4.350 0.014 0.000 0.253 386 T C 0.466 175.173 174.700 0.012 0.000 1.088 386 T CA 0.159 62.259 62.100 -0.000 0.000 0.969 386 T CB -0.663 68.191 68.868 -0.024 0.000 1.075 386 T HN 0.503 nan 8.240 nan 0.000 0.608 387 S N 1.258 116.966 115.700 0.014 0.000 2.566 387 S HA 0.107 4.585 4.470 0.014 0.000 0.280 387 S C 0.813 175.423 174.600 0.016 0.000 1.343 387 S CA -0.016 58.191 58.200 0.011 0.000 1.036 387 S CB 0.225 63.428 63.200 0.006 0.000 0.866 387 S HN 0.776 nan 8.310 nan 0.000 0.526 388 K N 1.923 122.328 120.400 0.008 0.000 2.761 388 K HA 0.322 4.651 4.320 0.014 0.000 0.196 388 K C -0.495 176.100 176.600 -0.007 0.000 1.134 388 K CA -0.378 55.915 56.287 0.009 0.000 1.082 388 K CB 0.238 32.754 32.500 0.026 0.000 0.768 388 K HN 0.560 nan 8.250 nan 0.000 0.475 389 E N 3.175 123.364 120.200 -0.018 0.000 2.063 389 E HA 0.074 4.432 4.350 0.014 0.000 0.265 389 E C -0.855 175.715 176.600 -0.050 0.000 0.919 389 E CA -0.402 55.981 56.400 -0.027 0.000 0.756 389 E CB 0.752 30.438 29.700 -0.024 0.000 1.120 389 E HN 0.340 nan 8.360 nan 0.000 0.414 390 Q N 3.622 123.390 119.800 -0.053 0.000 2.230 390 Q HA 0.390 4.738 4.340 0.014 0.000 0.248 390 Q C 0.421 176.375 176.000 -0.077 0.000 0.915 390 Q CA -0.515 55.239 55.803 -0.083 0.000 0.900 390 Q CB 1.773 30.470 28.738 -0.069 0.000 1.229 390 Q HN 0.592 nan 8.270 nan 0.000 0.439 391 I N -0.374 120.126 120.570 -0.116 0.000 4.288 391 I HA 0.206 4.385 4.170 0.014 0.000 0.331 391 I C 0.412 176.493 176.117 -0.060 0.000 1.322 391 I CA 0.010 61.261 61.300 -0.082 0.000 1.149 391 I CB 0.540 38.484 38.000 -0.093 0.000 1.112 391 I HN 0.600 nan 8.210 nan 0.000 0.403 395 Q N 2.622 122.602 119.800 0.300 0.000 2.443 395 Q HA 0.350 4.698 4.340 0.014 0.000 0.258 395 Q C -2.009 174.166 176.000 0.291 0.000 0.967 395 Q CA -0.838 55.145 55.803 0.300 0.000 0.951 395 Q CB 2.209 31.160 28.738 0.355 0.000 1.459 395 Q HN 0.368 nan 8.270 nan 0.000 0.415 396 V N 3.344 123.421 119.914 0.272 0.000 2.713 396 V HA 0.423 4.552 4.120 0.014 0.000 0.307 396 V C 0.357 176.682 176.094 0.385 0.000 1.052 396 V CA -0.326 62.134 62.300 0.266 0.000 0.967 396 V CB 1.764 33.689 31.823 0.170 0.000 1.019 396 V HN 0.810 nan 8.190 nan 0.000 0.459 397 V N 2.488 122.675 119.914 0.455 0.000 3.497 397 V HA 0.244 4.373 4.120 0.014 0.000 0.272 397 V C -0.235 176.142 176.094 0.472 0.000 1.474 397 V CA 0.277 62.949 62.300 0.620 0.000 1.025 397 V CB 1.458 33.727 31.823 0.743 0.000 0.820 397 V HN 0.580 nan 8.190 nan 0.000 0.437 398 V N 2.175 122.298 119.914 0.349 0.000 2.610 398 V HA 0.311 4.440 4.120 0.014 0.000 0.288 398 V C -1.094 175.079 176.094 0.132 0.000 1.055 398 V CA -1.224 61.226 62.300 0.250 0.000 0.902 398 V CB 1.899 33.921 31.823 0.333 0.000 1.030 398 V HN 0.552 nan 8.190 nan 0.000 0.448 399 D N 2.362 122.769 120.400 0.011 0.000 2.362 399 D HA -0.046 4.602 4.640 0.014 0.000 0.238 399 D C 0.866 177.122 176.300 -0.073 0.000 1.212 399 D CA -0.038 53.933 54.000 -0.048 0.000 0.902 399 D CB 0.498 41.224 40.800 -0.124 0.000 1.180 399 D HN 0.498 nan 8.370 nan 0.000 0.445 400 N N -0.315 118.340 118.700 -0.075 0.000 2.626 400 N HA -0.036 4.713 4.740 0.014 0.000 0.193 400 N C 0.481 175.876 175.510 -0.192 0.000 1.213 400 N CA -0.058 52.934 53.050 -0.097 0.000 0.914 400 N CB -0.058 38.391 38.487 -0.064 0.000 0.994 400 N HN 0.392 nan 8.380 nan 0.000 0.447 401 L N -0.312 120.767 121.223 -0.241 0.000 2.818 401 L HA 0.276 4.625 4.340 0.014 0.000 0.243 401 L C -0.415 176.183 176.870 -0.454 0.000 1.185 401 L CA -0.028 54.617 54.840 -0.325 0.000 0.988 401 L CB -0.017 41.880 42.059 -0.269 0.000 1.292 401 L HN 0.093 nan 8.230 nan 0.000 0.519 402 N N -0.718 117.725 118.700 -0.429 0.000 2.287 402 N HA 0.189 4.938 4.740 0.014 0.000 0.289 402 N C -1.293 174.048 175.510 -0.281 0.000 1.066 402 N CA -0.484 52.315 53.050 -0.418 0.000 0.841 402 N CB 1.565 39.880 38.487 -0.287 0.000 1.599 402 N HN -0.033 nan 8.380 nan 0.000 0.476 403 W N 1.723 123.054 121.300 0.051 0.000 2.295 403 W HA 0.029 4.697 4.660 0.014 0.000 0.335 403 W C 1.608 178.213 176.519 0.145 0.000 1.351 403 W CA -0.173 57.224 57.345 0.087 0.000 1.273 403 W CB 0.405 29.902 29.460 0.061 0.000 1.214 403 W HN 0.493 nan 8.180 nan 0.000 0.563 404 S N 2.523 118.509 115.700 0.476 0.000 3.339 404 S HA 0.969 5.447 4.470 0.014 0.000 0.221 404 S C 0.472 175.301 174.600 0.382 0.000 1.059 404 S CA -0.078 58.365 58.200 0.405 0.000 1.365 404 S CB 1.114 64.578 63.200 0.440 0.000 1.065 404 S HN 1.002 nan 8.310 nan 0.000 0.618 405 G N -0.631 108.409 108.800 0.400 0.000 2.366 405 G HA2 0.220 4.189 3.960 0.014 0.000 0.190 405 G HA3 0.220 4.189 3.960 0.014 0.000 0.190 405 G C -1.535 173.660 174.900 0.492 0.000 1.299 405 G CA -0.693 44.662 45.100 0.425 0.000 1.056 405 G HN 0.590 nan 8.290 nan 0.000 0.468 406 Y N 1.324 121.799 120.300 0.291 0.000 2.511 406 Y HA 0.520 5.078 4.550 0.014 0.000 0.347 406 Y C 1.144 177.184 175.900 0.234 0.000 1.257 406 Y CA 0.308 58.615 58.100 0.346 0.000 1.469 406 Y CB 0.906 39.673 38.460 0.512 0.000 1.353 406 Y HN 0.557 nan 8.280 nan 0.000 0.617 407 S N -0.211 115.460 115.700 -0.048 0.000 2.536 407 S HA 0.813 5.292 4.470 0.014 0.000 0.271 407 S C -0.328 173.579 174.600 -1.156 0.000 1.134 407 S CA -0.637 57.165 58.200 -0.663 0.000 0.897 407 S CB 2.101 65.258 63.200 -0.072 0.000 1.094 407 S HN 0.951 nan 8.310 nan 0.000 0.473 408 G N 0.777 108.342 108.800 -2.058 0.000 2.672 408 G HA2 0.719 4.688 3.960 0.014 0.000 0.292 408 G HA3 0.719 4.688 3.960 0.014 0.000 0.292 408 G C -1.080 173.384 174.900 -0.725 0.000 1.375 408 G CA -0.713 43.686 45.100 -1.168 0.000 0.890 408 G HN 0.946 nan 8.290 nan 0.000 0.476 409 S N -0.898 114.748 115.700 -0.090 0.000 2.568 409 S HA 0.921 5.399 4.470 0.014 0.000 0.302 409 S C -0.652 174.256 174.600 0.513 0.000 1.082 409 S CA -0.654 57.608 58.200 0.103 0.000 1.009 409 S CB 1.706 64.858 63.200 -0.081 0.000 1.069 409 S HN 1.771 nan 8.310 nan 0.000 0.500 410 F N -1.838 118.362 119.950 0.416 0.000 3.122 410 F HA 0.841 5.378 4.527 0.015 0.000 0.325 410 F C -1.071 174.994 175.800 0.442 0.000 1.162 410 F CA -0.859 57.399 58.000 0.430 0.000 0.876 410 F CB 1.031 40.289 39.000 0.431 0.000 1.429 410 F HN 0.609 nan 8.300 nan 0.000 0.484 411 T N 1.508 116.291 114.554 0.382 0.000 2.896 411 T HA 0.665 5.023 4.350 0.014 0.000 0.297 411 T C -0.289 174.591 174.700 0.300 0.000 1.108 411 T CA -0.613 61.593 62.100 0.176 0.000 1.004 411 T CB 1.949 70.959 68.868 0.237 0.000 1.159 411 T HN 0.682 nan 8.240 nan 0.000 0.499 412 L N 0.953 122.269 121.223 0.156 0.000 2.945 412 L HA 0.555 4.904 4.340 0.014 0.000 0.171 412 L C 1.413 178.365 176.870 0.136 0.000 1.669 412 L CA 0.007 54.958 54.840 0.185 0.000 1.963 412 L CB 0.130 42.237 42.059 0.080 0.000 2.719 412 L HN 0.981 nan 8.230 nan 0.000 0.570 413 S N -2.618 113.085 115.700 0.006 0.000 1.276 413 S HA -0.101 4.378 4.470 0.014 0.000 0.252 413 S C 1.056 175.648 174.600 -0.013 0.000 0.687 413 S CA 0.761 58.951 58.200 -0.017 0.000 0.993 413 S CB -1.640 61.548 63.200 -0.020 0.000 1.001 413 S HN 1.715 nan 8.310 nan 0.000 0.488 414 G N 2.493 111.293 108.800 -0.001 0.000 2.179 414 G HA2 -0.299 3.670 3.960 0.014 0.000 0.260 414 G HA3 -0.299 3.670 3.960 0.014 0.000 0.260 414 G C 0.214 175.113 174.900 -0.001 0.000 0.977 414 G CA 0.858 45.958 45.100 -0.000 0.000 0.641 414 G HN 0.833 nan 8.290 nan 0.000 0.533 415 K N 0.710 121.107 120.400 -0.005 0.000 2.284 415 K HA 0.368 4.697 4.320 0.014 0.000 0.243 415 K C 1.000 177.601 176.600 0.001 0.000 1.075 415 K CA 0.740 57.022 56.287 -0.008 0.000 0.868 415 K CB 0.033 32.523 32.500 -0.016 0.000 1.157 415 K HN 0.462 nan 8.250 nan 0.000 0.512 416 D N -2.156 118.243 120.400 -0.002 0.000 2.599 416 D HA 0.140 4.788 4.640 0.014 0.000 0.249 416 D C -0.170 176.133 176.300 0.005 0.000 1.313 416 D CA -0.588 53.414 54.000 0.004 0.000 0.815 416 D CB -0.517 40.284 40.800 0.001 0.000 1.077 416 D HN 0.439 nan 8.370 nan 0.000 0.492 417 c N -0.789 117.812 118.600 0.002 0.000 3.082 417 c HA 0.642 5.221 4.570 0.014 0.000 0.324 417 c C -0.285 173.807 174.090 0.003 0.000 1.210 417 c CA -1.443 54.887 56.329 0.002 0.000 1.366 417 c CB 0.416 42.917 42.510 -0.014 0.000 1.756 417 c HN 0.222 nan 8.230 nan 0.000 0.485 418 L N 2.845 124.081 121.223 0.021 0.000 2.565 418 L HA 0.263 4.612 4.340 0.014 0.000 0.275 418 L C 0.369 177.227 176.870 -0.019 0.000 1.137 418 L CA -0.035 54.825 54.840 0.033 0.000 0.915 418 L CB 0.133 42.244 42.059 0.086 0.000 1.232 418 L HN 0.636 nan 8.230 nan 0.000 0.473 419 V N 6.548 126.438 119.914 -0.040 0.000 2.485 419 V HA 0.069 4.197 4.120 0.014 0.000 0.287 419 V C -1.553 174.435 176.094 -0.177 0.000 1.022 419 V CA -0.965 61.272 62.300 -0.105 0.000 1.067 419 V CB 0.448 32.217 31.823 -0.090 0.000 0.967 419 V HN 0.622 nan 8.190 nan 0.000 0.479 420 P HA 0.307 nan 4.420 nan 0.000 0.282 420 P C -0.819 176.252 177.300 -0.381 0.000 1.262 420 P CA -0.189 62.516 63.100 -0.657 0.000 0.773 420 P CB 0.941 31.930 31.700 -1.185 0.000 0.879 421 c N 4.435 122.751 118.600 -0.474 0.000 2.971 421 c HA 0.867 5.446 4.570 0.014 0.000 0.310 421 c C -0.197 173.628 174.090 -0.442 0.000 1.285 421 c CA -0.329 55.683 56.329 -0.529 0.000 1.593 421 c CB 1.226 43.175 42.510 -0.934 0.000 2.076 421 c HN 0.736 nan 8.230 nan 0.000 0.472 422 F N -0.398 119.298 119.950 -0.424 0.000 2.741 422 F HA 0.865 5.401 4.527 0.016 0.000 0.313 422 F C -1.657 174.082 175.800 -0.102 0.000 1.153 422 F CA -1.152 56.593 58.000 -0.425 0.000 0.931 422 F CB 0.867 39.175 39.000 -1.153 0.000 1.335 422 F HN 0.820 nan 8.300 nan 0.000 0.460 423 W N 1.078 122.390 121.300 0.020 0.000 2.962 423 W HA 0.850 5.520 4.660 0.015 0.000 0.341 423 W C -2.384 174.100 176.519 -0.059 0.000 1.155 423 W CA -1.583 55.711 57.345 -0.085 0.000 1.165 423 W CB 1.084 30.566 29.460 0.038 0.000 1.435 423 W HN 0.529 nan 8.180 nan 0.000 0.546 424 V N 1.635 121.709 119.914 0.266 0.000 2.483 424 V HA 0.167 4.296 4.120 0.014 0.000 0.297 424 V C -0.114 176.171 176.094 0.318 0.000 1.027 424 V CA -0.692 61.643 62.300 0.059 0.000 0.855 424 V CB 1.552 33.241 31.823 -0.224 0.000 0.995 424 V HN 0.601 nan 8.190 nan 0.000 0.424 425 E N 5.268 125.728 120.200 0.434 0.000 2.259 425 E HA 0.485 4.843 4.350 0.014 0.000 0.281 425 E C -0.978 175.775 176.600 0.254 0.000 1.027 425 E CA -0.564 56.032 56.400 0.326 0.000 0.838 425 E CB 1.071 31.004 29.700 0.388 0.000 1.066 425 E HN 0.650 nan 8.360 nan 0.000 0.401 426 M N 5.761 125.481 119.600 0.200 0.000 2.027 426 M HA 0.354 4.842 4.480 0.014 0.000 0.329 426 M C -0.683 175.727 176.300 0.183 0.000 0.971 426 M CA -0.416 55.020 55.300 0.226 0.000 0.933 426 M CB 1.061 33.797 32.600 0.228 0.000 1.392 426 M HN 0.411 nan 8.290 nan 0.000 0.394 427 I N 3.756 124.425 120.570 0.165 0.000 2.474 427 I HA 0.382 4.561 4.170 0.014 0.000 0.287 427 I C 0.201 176.302 176.117 -0.026 0.000 1.048 427 I CA -0.501 60.831 61.300 0.053 0.000 1.383 427 I CB 0.475 38.472 38.000 -0.005 0.000 1.412 427 I HN 0.520 nan 8.210 nan 0.000 0.531 428 R N 3.986 124.434 120.500 -0.087 0.000 2.744 428 R HA 0.785 5.134 4.340 0.014 0.000 0.279 428 R C -0.052 175.907 176.300 -0.569 0.000 0.977 428 R CA -0.674 55.292 56.100 -0.223 0.000 0.906 428 R CB 1.561 31.871 30.300 0.017 0.000 1.197 428 R HN 0.917 nan 8.270 nan 0.000 0.463 429 G N 1.641 109.996 108.800 -0.741 0.000 2.582 429 G HA2 -0.213 3.755 3.960 0.014 0.000 0.222 429 G HA3 -0.213 3.755 3.960 0.014 0.000 0.222 429 G C -1.082 173.437 174.900 -0.636 0.000 1.311 429 G CA -0.892 43.623 45.100 -0.975 0.000 0.915 429 G HN 0.465 nan 8.290 nan 0.000 0.528 430 K N 1.472 121.546 120.400 -0.543 0.000 2.591 430 K HA 0.103 4.432 4.320 0.014 0.000 0.280 430 K C -1.065 175.343 176.600 -0.320 0.000 0.964 430 K CA 0.132 56.208 56.287 -0.351 0.000 1.014 430 K CB 0.952 33.300 32.500 -0.253 0.000 0.877 430 K HN 0.343 nan 8.250 nan 0.000 0.502 431 P HA -0.034 nan 4.420 nan 0.000 0.224 431 P C 0.283 177.422 177.300 -0.268 0.000 1.159 431 P CA 0.954 63.917 63.100 -0.229 0.000 0.824 431 P CB 0.347 31.950 31.700 -0.162 0.000 0.833 432 E N 0.178 120.142 120.200 -0.395 0.000 2.510 432 E HA -0.055 4.304 4.350 0.014 0.000 0.202 432 E C 0.466 176.873 176.600 -0.322 0.000 1.072 432 E CA 0.823 56.964 56.400 -0.432 0.000 0.883 432 E CB -0.141 28.972 29.700 -0.979 0.000 0.818 432 E HN 0.499 nan 8.360 nan 0.000 0.548 436 T N 0.105 114.522 114.554 -0.229 0.000 2.889 436 T HA 0.317 4.676 4.350 0.014 0.000 0.315 436 T C 1.184 175.763 174.700 -0.202 0.000 1.291 436 T CA -0.852 61.102 62.100 -0.244 0.000 1.028 436 T CB 0.944 69.391 68.868 -0.703 0.000 1.235 436 T HN 0.419 nan 8.240 nan 0.000 0.491 437 I N -1.110 119.466 120.570 0.010 0.000 2.676 437 I HA 0.270 4.449 4.170 0.014 0.000 0.259 437 I C 0.806 176.976 176.117 0.088 0.000 1.194 437 I CA -0.257 61.081 61.300 0.062 0.000 1.473 437 I CB -0.179 37.903 38.000 0.138 0.000 1.096 437 I HN 0.663 nan 8.210 nan 0.000 0.443 438 W N 1.443 122.722 121.300 -0.035 0.000 2.758 438 W HA 0.735 5.404 4.660 0.015 0.000 0.355 438 W C -1.094 175.384 176.519 -0.068 0.000 1.223 438 W CA -0.958 56.364 57.345 -0.038 0.000 1.182 438 W CB 0.378 29.823 29.460 -0.026 0.000 1.464 438 W HN -0.284 nan 8.180 nan 0.000 0.630 439 T N 1.379 116.031 114.554 0.164 0.000 3.172 439 T HA 0.396 4.755 4.350 0.014 0.000 0.320 439 T C -1.084 173.792 174.700 0.293 0.000 1.085 439 T CA -0.216 61.856 62.100 -0.047 0.000 1.052 439 T CB 1.956 70.758 68.868 -0.111 0.000 1.107 439 T HN 0.593 nan 8.240 nan 0.000 0.458 440 S N 1.549 117.441 115.700 0.321 0.000 2.929 440 S HA 0.960 5.438 4.470 0.014 0.000 0.311 440 S C -1.534 173.162 174.600 0.161 0.000 1.213 440 S CA -0.064 58.304 58.200 0.280 0.000 0.908 440 S CB 1.382 64.791 63.200 0.349 0.000 1.287 440 S HN 1.267 nan 8.310 nan 0.000 0.594 441 S N 0.036 115.803 115.700 0.112 0.000 2.578 441 S HA 0.711 5.189 4.470 0.014 0.000 0.272 441 S C -1.041 173.587 174.600 0.046 0.000 1.145 441 S CA -0.424 57.823 58.200 0.079 0.000 0.835 441 S CB 1.059 64.285 63.200 0.044 0.000 1.104 441 S HN 0.853 nan 8.310 nan 0.000 0.458 442 S N 0.375 116.116 115.700 0.068 0.000 2.638 442 S HA 0.939 5.417 4.470 0.014 0.000 0.302 442 S C -0.504 174.126 174.600 0.050 0.000 1.096 442 S CA 0.116 58.340 58.200 0.041 0.000 0.953 442 S CB 1.404 64.650 63.200 0.077 0.000 1.107 442 S HN 1.822 nan 8.310 nan 0.000 0.503 443 S N 1.448 117.157 115.700 0.015 0.000 2.697 443 S HA 0.853 5.332 4.470 0.014 0.000 0.289 443 S C -0.936 173.684 174.600 0.032 0.000 1.149 443 S CA -0.852 57.370 58.200 0.038 0.000 0.850 443 S CB 1.084 64.258 63.200 -0.043 0.000 1.151 443 S HN 1.094 nan 8.310 nan 0.000 0.491 444 I N -1.567 119.036 120.570 0.056 0.000 2.775 444 I HA 0.771 4.949 4.170 0.014 0.000 0.295 444 I C -1.603 174.503 176.117 -0.018 0.000 1.287 444 I CA -1.331 59.973 61.300 0.007 0.000 1.029 444 I CB 1.940 39.974 38.000 0.055 0.000 1.282 444 I HN 0.473 nan 8.210 nan 0.000 0.426 445 V N 5.326 125.196 119.914 -0.072 0.000 2.483 445 V HA 0.627 4.755 4.120 0.014 0.000 0.295 445 V C 0.035 176.044 176.094 -0.142 0.000 1.035 445 V CA -0.442 61.837 62.300 -0.035 0.000 0.896 445 V CB 1.674 33.507 31.823 0.018 0.000 0.986 445 V HN 0.655 nan 8.190 nan 0.000 0.447 446 M N 3.522 122.884 119.600 -0.397 0.000 2.327 446 M HA 0.490 4.979 4.480 0.014 0.000 0.298 446 M C -1.045 175.086 176.300 -0.282 0.000 1.065 446 M CA -0.032 54.988 55.300 -0.466 0.000 0.916 446 M CB 1.575 33.609 32.600 -0.944 0.000 1.630 446 M HN 0.639 nan 8.290 nan 0.000 0.442 447 c N 0.862 119.461 118.600 -0.002 0.000 2.562 447 c HA 0.786 5.365 4.570 0.014 0.000 0.332 447 c C 1.810 176.089 174.090 0.314 0.000 1.201 447 c CA 0.022 56.409 56.329 0.096 0.000 1.803 447 c CB 1.532 44.000 42.510 -0.071 0.000 2.328 447 c HN 1.099 nan 8.230 nan 0.000 0.500 448 G N 0.897 109.790 108.800 0.156 0.000 4.008 448 G HA2 0.076 4.045 3.960 0.014 0.000 0.263 448 G HA3 0.076 4.045 3.960 0.014 0.000 0.263 448 G C 0.147 174.826 174.900 -0.368 0.000 0.863 448 G CA 1.657 46.604 45.100 -0.255 0.000 0.744 448 G HN 1.534 nan 8.290 nan 0.000 1.443 449 V N -1.200 118.578 119.914 -0.228 0.000 3.249 449 V HA -0.129 3.999 4.120 0.014 0.000 0.469 449 V C 0.345 176.363 176.094 -0.128 0.000 0.682 449 V CA 0.411 62.641 62.300 -0.116 0.000 2.009 449 V CB -0.033 31.740 31.823 -0.083 0.000 2.470 449 V HN 0.844 nan 8.190 nan 0.000 0.498 450 D N 1.219 121.605 120.400 -0.023 0.000 2.354 450 D HA 0.108 4.757 4.640 0.014 0.000 0.209 450 D C 0.115 176.270 176.300 -0.241 0.000 1.015 450 D CA 0.880 54.779 54.000 -0.170 0.000 0.867 450 D CB 0.304 40.947 40.800 -0.261 0.000 0.933 450 D HN 0.542 nan 8.370 nan 0.000 0.520 451 Y N 1.140 121.398 120.300 -0.071 0.000 2.458 451 Y HA 0.260 4.819 4.550 0.014 0.000 0.322 451 Y C 0.770 176.653 175.900 -0.028 0.000 1.259 451 Y CA -1.065 57.014 58.100 -0.036 0.000 1.302 451 Y CB 0.590 39.033 38.460 -0.028 0.000 1.314 451 Y HN -0.289 nan 8.280 nan 0.000 0.509 452 E N 0.883 121.185 120.200 0.170 0.000 2.200 452 E HA 0.470 4.829 4.350 0.014 0.000 0.283 452 E C -1.654 175.032 176.600 0.143 0.000 1.015 452 E CA -0.449 56.035 56.400 0.139 0.000 0.819 452 E CB 0.838 30.620 29.700 0.137 0.000 1.081 452 E HN 0.438 nan 8.360 nan 0.000 0.397 453 V N 3.903 123.903 119.914 0.143 0.000 2.370 453 V HA 0.376 4.505 4.120 0.014 0.000 0.279 453 V C 0.365 176.585 176.094 0.210 0.000 1.029 453 V CA -0.726 61.671 62.300 0.161 0.000 0.870 453 V CB 1.054 32.974 31.823 0.162 0.000 0.984 453 V HN 0.891 nan 8.190 nan 0.000 0.451 454 A N 3.949 126.880 122.820 0.184 0.000 2.565 454 A HA 0.146 4.475 4.320 0.014 0.000 0.237 454 A C 0.248 177.988 177.584 0.260 0.000 1.053 454 A CA -0.161 51.987 52.037 0.185 0.000 0.755 454 A CB -0.262 18.807 19.000 0.114 0.000 0.980 454 A HN 0.863 nan 8.150 nan 0.000 0.506 455 D N 0.114 120.657 120.400 0.238 0.000 2.449 455 D HA 0.378 5.027 4.640 0.014 0.000 0.236 455 D C -0.200 176.282 176.300 0.303 0.000 1.149 455 D CA 1.113 55.267 54.000 0.258 0.000 0.878 455 D CB 0.281 41.194 40.800 0.188 0.000 1.198 455 D HN 0.603 nan 8.370 nan 0.000 0.446 456 W N -0.088 121.153 121.300 -0.099 0.000 2.791 456 W HA 0.333 5.002 4.660 0.014 0.000 0.419 456 W C -1.337 174.910 176.519 -0.453 0.000 1.082 456 W CA -0.570 56.538 57.345 -0.395 0.000 1.154 456 W CB 0.575 29.564 29.460 -0.786 0.000 1.472 456 W HN 0.121 nan 8.180 nan 0.000 0.584 457 S N 1.410 116.528 115.700 -0.970 0.000 2.672 457 S HA 0.555 5.034 4.470 0.014 0.000 0.291 457 S C -1.438 172.716 174.600 -0.744 0.000 1.145 457 S CA -0.462 57.401 58.200 -0.562 0.000 1.013 457 S CB 0.482 63.526 63.200 -0.261 0.000 1.017 457 S HN 0.393 nan 8.310 nan 0.000 0.487 458 W N 7.062 128.383 121.300 0.034 0.000 1.770 458 W HA 0.238 4.909 4.660 0.017 0.000 0.299 458 W C 0.686 177.174 176.519 -0.051 0.000 0.803 458 W CA -0.601 56.727 57.345 -0.029 0.000 2.429 458 W CB -0.263 29.284 29.460 0.145 0.000 2.381 458 W HN 0.786 nan 8.180 nan 0.000 0.496 459 H N -1.364 117.769 119.070 0.104 0.000 2.730 459 H HA 0.024 4.589 4.556 0.015 0.000 0.376 459 H C 0.883 176.285 175.328 0.124 0.000 1.299 459 H CA 0.256 56.365 56.048 0.103 0.000 1.447 459 H CB 1.037 30.806 29.762 0.012 0.000 1.493 459 H HN 0.046 nan 8.280 nan 0.000 0.619 460 D N 0.997 121.561 120.400 0.273 0.000 2.380 460 D HA -0.182 4.467 4.640 0.014 0.000 0.198 460 D C 1.733 178.137 176.300 0.175 0.000 1.027 460 D CA 3.996 58.120 54.000 0.207 0.000 0.880 460 D CB -0.640 40.298 40.800 0.231 0.000 1.064 460 D HN 0.960 nan 8.370 nan 0.000 0.465 461 G N -1.457 107.480 108.800 0.228 0.000 2.253 461 G HA2 -0.067 3.901 3.960 0.014 0.000 0.209 461 G HA3 -0.067 3.901 3.960 0.014 0.000 0.209 461 G C 0.410 175.420 174.900 0.184 0.000 0.997 461 G CA 0.560 45.776 45.100 0.193 0.000 0.640 461 G HN 0.818 nan 8.290 nan 0.000 0.496 462 A N 0.407 123.347 122.820 0.201 0.000 2.466 462 A HA 0.602 4.930 4.320 0.014 0.000 0.238 462 A C 0.485 178.206 177.584 0.228 0.000 1.074 462 A CA 0.458 52.641 52.037 0.243 0.000 0.774 462 A CB 0.102 19.240 19.000 0.230 0.000 1.015 462 A HN 0.817 nan 8.150 nan 0.000 0.498 463 I N 3.072 123.818 120.570 0.293 0.000 2.337 463 I HA 0.207 4.385 4.170 0.014 0.000 0.285 463 I C -0.393 175.889 176.117 0.274 0.000 1.041 463 I CA 0.051 61.492 61.300 0.235 0.000 1.199 463 I CB 0.290 38.409 38.000 0.199 0.000 1.370 463 I HN 0.462 nan 8.210 nan 0.000 0.470 464 L N 7.192 128.518 121.223 0.171 0.000 2.375 464 L HA 0.596 4.944 4.340 0.014 0.000 0.268 464 L C -1.746 175.205 176.870 0.136 0.000 1.058 464 L CA -1.728 53.198 54.840 0.142 0.000 0.803 464 L CB 0.619 42.697 42.059 0.031 0.000 1.212 464 L HN 0.395 nan 8.230 nan 0.000 0.451 465 P HA 0.283 nan 4.420 nan 0.000 0.276 465 P C -0.794 176.731 177.300 0.375 0.000 1.261 465 P CA -0.410 62.809 63.100 0.199 0.000 0.800 465 P CB 0.830 32.618 31.700 0.147 0.000 1.066 466 F N 0.261 120.369 119.950 0.263 0.000 2.291 466 F HA 0.085 4.621 4.527 0.014 0.000 0.305 466 F C 1.748 177.600 175.800 0.087 0.000 1.171 466 F CA -0.711 57.373 58.000 0.141 0.000 1.090 466 F CB -0.514 38.519 39.000 0.054 0.000 1.436 466 F HN 0.259 nan 8.300 nan 0.000 0.509 467 D N 0.389 120.894 120.400 0.175 0.000 2.354 467 D HA -0.005 4.644 4.640 0.014 0.000 0.216 467 D C 0.497 176.857 176.300 0.099 0.000 0.970 467 D CA 1.242 55.286 54.000 0.073 0.000 0.905 467 D CB -0.067 40.717 40.800 -0.027 0.000 0.903 467 D HN 0.319 nan 8.370 nan 0.000 0.508 468 I N 0.000 120.672 120.570 0.170 0.000 2.984 468 I HA 0.000 4.179 4.170 0.014 0.000 0.288 468 I CA 0.000 61.397 61.300 0.162 0.000 1.566 468 I CB 0.000 38.067 38.000 0.112 0.000 1.214 468 I HN 0.000 nan 8.210 nan 0.000 0.494