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 1iyl_1_D DATA FIRST_RESID 72 DATA SEQUENCE VPNDPLPLIS DFEWSTLDID DNLQLDELYK LLYDNYVEDI DATFRFKYSH DATA SEQUENCE EFFQWALKPP GWRKDWHVGV RVKSTGKLVA FIAATPVTFK LNKSNKVIDS DATA SEQUENCE VEINFLCIHK KLRNKRLAPV LIKEITRRVN KQNIWQALYT GGSILPTPLT DATA SEQUENCE TCRYQHRPIN WSKLHDVGFS HLPPNQTKSS MVASYTLPNN PKLKGLRPMT DATA SEQUENCE GKDVSTVLSL LYKYQERFDI VQLFTEEEFK HWMLGHDENS DSNVVKSYVV DATA SEQUENCE EDENGIITDY FSYYLLPFTV LDNAQHDELG IAYLFYYASD SFEKPNYKKR DATA SEQUENCE LNELITDALI TSKKFGVDVF NCLTCQDNTY FLKDCKFGSG DGFLNYYLFN DATA SEQUENCE YRTFPMDGGI DKKTKEVVED QTSGIGVVLL 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 72 V HA 0.000 nan 4.120 nan 0.000 0.244 72 V C 0.000 176.102 176.094 0.013 0.000 1.182 72 V CA 0.000 62.307 62.300 0.011 0.000 1.235 72 V CB 0.000 31.829 31.823 0.010 0.000 1.184 73 P HA 0.257 nan 4.420 nan 0.000 0.262 73 P C 0.750 178.059 177.300 0.015 0.000 1.182 73 P CA 0.469 63.578 63.100 0.016 0.000 0.761 73 P CB 0.492 32.203 31.700 0.017 0.000 0.795 74 N N -0.054 118.655 118.700 0.016 0.000 2.336 74 N HA -0.006 4.755 4.740 0.034 0.000 0.189 74 N C -0.399 175.121 175.510 0.017 0.000 1.113 74 N CA 0.155 53.215 53.050 0.015 0.000 0.858 74 N CB 0.088 38.584 38.487 0.015 0.000 0.970 74 N HN 0.227 nan 8.380 nan 0.000 0.471 75 D N 0.590 121.001 120.400 0.018 0.000 2.481 75 D HA 0.354 5.015 4.640 0.034 0.000 0.244 75 D C -2.346 173.965 176.300 0.019 0.000 1.057 75 D CA -1.364 52.648 54.000 0.019 0.000 0.848 75 D CB 1.460 42.274 40.800 0.023 0.000 1.388 75 D HN -0.017 nan 8.370 nan 0.000 0.475 76 P HA -0.019 nan 4.420 nan 0.000 0.266 76 P C -0.067 177.244 177.300 0.019 0.000 1.186 76 P CA -0.320 62.790 63.100 0.017 0.000 0.767 76 P CB 0.563 32.272 31.700 0.016 0.000 0.820 77 L N 4.334 125.568 121.223 0.018 0.000 2.467 77 L HA 0.186 4.546 4.340 0.034 0.000 0.270 77 L C -1.497 175.386 176.870 0.021 0.000 1.205 77 L CA -1.388 53.464 54.840 0.020 0.000 0.828 77 L CB -0.941 41.128 42.059 0.017 0.000 1.101 77 L HN 0.412 nan 8.230 nan 0.000 0.479 78 P HA 0.220 nan 4.420 nan 0.000 0.276 78 P C -0.280 177.032 177.300 0.021 0.000 1.243 78 P CA -0.338 62.779 63.100 0.028 0.000 0.768 78 P CB 0.973 32.695 31.700 0.038 0.000 0.856 79 L N 3.284 124.517 121.223 0.017 0.000 2.490 79 L HA 0.334 4.695 4.340 0.034 0.000 0.245 79 L C 1.425 178.297 176.870 0.004 0.000 1.185 79 L CA -1.227 53.618 54.840 0.009 0.000 0.813 79 L CB 0.112 42.175 42.059 0.006 0.000 1.233 79 L HN 0.392 nan 8.230 nan 0.000 0.489 80 I N -1.635 118.930 120.570 -0.007 0.000 2.892 80 I HA 0.227 4.418 4.170 0.034 0.000 0.287 80 I C 0.137 176.235 176.117 -0.032 0.000 1.205 80 I CA 0.304 61.591 61.300 -0.021 0.000 1.409 80 I CB 0.855 38.836 38.000 -0.032 0.000 1.367 80 I HN 0.381 nan 8.210 nan 0.000 0.597 81 S N 1.788 117.457 115.700 -0.052 0.000 2.549 81 S HA 0.405 4.896 4.470 0.034 0.000 0.280 81 S C -0.410 174.077 174.600 -0.189 0.000 1.109 81 S CA -0.735 57.417 58.200 -0.079 0.000 0.905 81 S CB 1.659 64.854 63.200 -0.009 0.000 1.081 81 S HN 0.785 nan 8.310 nan 0.000 0.477 82 D N 1.752 121.898 120.400 -0.423 0.000 2.358 82 D HA 0.282 4.943 4.640 0.034 0.000 0.224 82 D C -0.378 175.448 176.300 -0.790 0.000 1.123 82 D CA 0.185 53.818 54.000 -0.612 0.000 0.833 82 D CB -0.246 40.121 40.800 -0.720 0.000 0.946 82 D HN 0.297 nan 8.370 nan 0.000 0.505 83 F N 0.667 120.548 119.950 -0.115 0.000 2.588 83 F HA 0.484 5.030 4.527 0.033 0.000 0.314 83 F C 0.179 175.850 175.800 -0.215 0.000 1.069 83 F CA -1.427 56.475 58.000 -0.164 0.000 0.931 83 F CB 1.942 40.815 39.000 -0.211 0.000 1.260 83 F HN -0.189 nan 8.300 nan 0.000 0.465 84 E N 0.364 120.547 120.200 -0.029 0.000 2.383 84 E HA 0.381 4.752 4.350 0.034 0.000 0.275 84 E C -1.916 174.600 176.600 -0.139 0.000 0.918 84 E CA -1.079 55.251 56.400 -0.117 0.000 0.764 84 E CB 1.542 31.239 29.700 -0.006 0.000 1.252 84 E HN 0.560 nan 8.360 nan 0.000 0.449 85 W N 1.186 122.511 121.300 0.042 0.000 2.123 85 W HA 0.349 5.033 4.660 0.040 0.000 0.351 85 W C 0.237 176.772 176.519 0.026 0.000 1.292 85 W CA 0.050 57.407 57.345 0.021 0.000 1.263 85 W CB 1.002 30.465 29.460 0.005 0.000 1.165 85 W HN 0.293 nan 8.180 nan 0.000 0.590 86 S N 0.650 116.533 115.700 0.306 0.000 2.668 86 S HA 0.226 4.717 4.470 0.034 0.000 0.277 86 S C -0.779 173.927 174.600 0.177 0.000 1.170 86 S CA -0.813 57.498 58.200 0.185 0.000 0.994 86 S CB 1.167 64.444 63.200 0.128 0.000 1.051 86 S HN 0.281 nan 8.310 nan 0.000 0.484 87 T N 4.155 118.789 114.554 0.133 0.000 2.743 87 T HA 0.256 4.627 4.350 0.034 0.000 0.290 87 T C 0.384 175.161 174.700 0.128 0.000 0.908 87 T CA -0.002 62.169 62.100 0.118 0.000 1.092 87 T CB -0.266 68.645 68.868 0.073 0.000 0.882 87 T HN 0.424 nan 8.240 nan 0.000 0.531 88 L N 3.387 124.724 121.223 0.190 0.000 2.461 88 L HA 0.217 4.578 4.340 0.034 0.000 0.272 88 L C 0.594 177.550 176.870 0.143 0.000 1.197 88 L CA 0.038 54.986 54.840 0.180 0.000 0.836 88 L CB 0.587 42.817 42.059 0.285 0.000 1.105 88 L HN 0.547 nan 8.230 nan 0.000 0.477 89 D N 3.700 124.143 120.400 0.072 0.000 2.378 89 D HA 0.139 4.800 4.640 0.034 0.000 0.265 89 D C 0.872 177.170 176.300 -0.004 0.000 1.229 89 D CA -0.436 53.591 54.000 0.046 0.000 0.914 89 D CB 0.609 41.428 40.800 0.031 0.000 1.140 89 D HN 0.452 nan 8.370 nan 0.000 0.516 90 I N -1.043 119.509 120.570 -0.030 0.000 3.010 90 I HA -0.046 4.144 4.170 0.034 0.000 0.271 90 I C 0.775 176.826 176.117 -0.111 0.000 1.293 90 I CA 0.497 61.719 61.300 -0.131 0.000 1.452 90 I CB 0.076 37.934 38.000 -0.236 0.000 1.082 90 I HN -0.023 nan 8.210 nan 0.000 0.484 91 D N 1.479 121.846 120.400 -0.055 0.000 2.137 91 D HA -0.114 4.546 4.640 0.034 0.000 0.202 91 D C 0.902 177.192 176.300 -0.017 0.000 0.970 91 D CA 1.134 55.113 54.000 -0.034 0.000 0.837 91 D CB -0.216 40.591 40.800 0.012 0.000 0.981 91 D HN 0.371 nan 8.370 nan 0.000 0.475 92 D N 0.547 120.941 120.400 -0.009 0.000 2.367 92 D HA -0.059 4.602 4.640 0.034 0.000 0.255 92 D C 1.018 177.315 176.300 -0.005 0.000 1.300 92 D CA -0.017 53.982 54.000 -0.002 0.000 0.959 92 D CB 0.060 40.860 40.800 0.000 0.000 1.064 92 D HN -0.127 nan 8.370 nan 0.000 0.509 93 N N 3.616 122.322 118.700 0.010 0.000 2.111 93 N HA -0.256 4.505 4.740 0.034 0.000 0.197 93 N C 1.751 177.280 175.510 0.031 0.000 1.011 93 N CA 1.612 54.682 53.050 0.034 0.000 0.880 93 N CB -0.109 38.415 38.487 0.062 0.000 1.031 93 N HN 0.516 nan 8.380 nan 0.000 0.444 94 L N -0.108 121.124 121.223 0.016 0.000 2.021 94 L HA -0.285 4.075 4.340 0.034 0.000 0.215 94 L C 2.479 179.344 176.870 -0.008 0.000 1.074 94 L CA 1.664 56.508 54.840 0.006 0.000 0.760 94 L CB -0.519 41.540 42.059 0.000 0.000 0.889 94 L HN 0.433 nan 8.230 nan 0.000 0.433 95 Q N -0.750 119.037 119.800 -0.021 0.000 2.096 95 Q HA -0.182 4.178 4.340 0.034 0.000 0.197 95 Q C 2.252 178.198 176.000 -0.089 0.000 0.964 95 Q CA 0.947 56.721 55.803 -0.048 0.000 0.838 95 Q CB -0.243 28.471 28.738 -0.040 0.000 0.906 95 Q HN 0.349 nan 8.270 nan 0.000 0.444 96 L N 1.596 122.768 121.223 -0.085 0.000 2.261 96 L HA -0.203 4.157 4.340 0.034 0.000 0.216 96 L C 1.659 178.520 176.870 -0.016 0.000 1.114 96 L CA 1.763 56.525 54.840 -0.130 0.000 0.777 96 L CB -0.312 41.679 42.059 -0.113 0.000 0.910 96 L HN 0.113 nan 8.230 nan 0.000 0.440 97 D N -0.825 119.603 120.400 0.047 0.000 2.162 97 D HA -0.142 4.519 4.640 0.034 0.000 0.203 97 D C 1.960 178.273 176.300 0.021 0.000 0.967 97 D CA 0.938 55.003 54.000 0.109 0.000 0.840 97 D CB 0.147 40.990 40.800 0.072 0.000 0.972 97 D HN 0.485 nan 8.370 nan 0.000 0.482 98 E N -0.047 120.128 120.200 -0.043 0.000 2.051 98 E HA -0.170 4.200 4.350 0.034 0.000 0.192 98 E C 2.097 178.626 176.600 -0.119 0.000 0.991 98 E CA 0.466 56.817 56.400 -0.080 0.000 0.799 98 E CB -0.175 29.474 29.700 -0.084 0.000 0.748 98 E HN 0.201 nan 8.360 nan 0.000 0.449 99 L N 1.194 122.291 121.223 -0.209 0.000 1.956 99 L HA -0.260 4.100 4.340 0.034 0.000 0.216 99 L C 2.382 179.140 176.870 -0.187 0.000 1.073 99 L CA 1.929 56.529 54.840 -0.400 0.000 0.762 99 L CB -1.220 40.377 42.059 -0.770 0.000 0.889 99 L HN 0.167 nan 8.230 nan 0.000 0.433 100 Y N 1.070 121.276 120.300 -0.156 0.000 2.069 100 Y HA -0.326 4.244 4.550 0.034 0.000 0.278 100 Y C 2.487 178.468 175.900 0.136 0.000 1.175 100 Y CA 2.431 60.618 58.100 0.145 0.000 1.134 100 Y CB -0.728 37.906 38.460 0.289 0.000 0.965 100 Y HN 0.352 nan 8.280 nan 0.000 0.498 101 K N -0.582 119.791 120.400 -0.044 0.000 2.152 101 K HA -0.193 4.148 4.320 0.034 0.000 0.206 101 K C 2.003 178.601 176.600 -0.004 0.000 1.048 101 K CA 1.455 57.639 56.287 -0.171 0.000 0.933 101 K CB -0.472 31.921 32.500 -0.178 0.000 0.721 101 K HN 0.307 nan 8.250 nan 0.000 0.447 102 L N 0.904 122.130 121.223 0.005 0.000 2.023 102 L HA -0.106 4.254 4.340 0.034 0.000 0.205 102 L C 1.835 178.779 176.870 0.123 0.000 1.073 102 L CA 1.548 56.402 54.840 0.022 0.000 0.745 102 L CB -0.443 41.578 42.059 -0.063 0.000 0.900 102 L HN -0.008 nan 8.230 nan 0.000 0.435 103 L N -1.429 119.870 121.223 0.126 0.000 2.093 103 L HA -0.182 4.178 4.340 0.034 0.000 0.208 103 L C 2.187 179.306 176.870 0.415 0.000 1.085 103 L CA 1.550 56.521 54.840 0.217 0.000 0.755 103 L CB -1.251 40.877 42.059 0.115 0.000 0.904 103 L HN 0.320 nan 8.230 nan 0.000 0.435 104 Y N 1.292 121.766 120.300 0.291 0.000 1.993 104 Y HA -0.361 4.209 4.550 0.034 0.000 0.237 104 Y C 2.453 178.471 175.900 0.196 0.000 1.071 104 Y CA 2.291 60.545 58.100 0.258 0.000 1.046 104 Y CB -0.310 38.188 38.460 0.065 0.000 0.949 104 Y HN 0.279 nan 8.280 nan 0.000 0.497 105 D N -0.692 119.971 120.400 0.438 0.000 2.263 105 D HA -0.131 4.529 4.640 0.034 0.000 0.208 105 D C 1.308 177.736 176.300 0.212 0.000 0.971 105 D CA 1.551 55.724 54.000 0.289 0.000 0.867 105 D CB -0.450 40.501 40.800 0.252 0.000 0.929 105 D HN 0.532 nan 8.370 nan 0.000 0.492 106 N N -0.976 117.865 118.700 0.237 0.000 2.454 106 N HA -0.001 4.760 4.740 0.034 0.000 0.177 106 N C 0.433 176.074 175.510 0.219 0.000 1.049 106 N CA -0.197 52.978 53.050 0.208 0.000 0.887 106 N CB 0.152 38.789 38.487 0.250 0.000 1.095 106 N HN 0.189 nan 8.380 nan 0.000 0.446 107 Y N 2.111 122.449 120.300 0.062 0.000 2.683 107 Y HA -0.042 4.528 4.550 0.034 0.000 0.340 107 Y C 0.463 176.289 175.900 -0.123 0.000 1.245 107 Y CA -0.823 57.261 58.100 -0.027 0.000 1.485 107 Y CB 0.551 38.995 38.460 -0.027 0.000 1.328 107 Y HN -0.291 nan 8.280 nan 0.000 0.603 108 V N 6.415 126.076 119.914 -0.421 0.000 2.832 108 V HA -0.233 3.908 4.120 0.034 0.000 0.299 108 V C 0.875 176.792 176.094 -0.294 0.000 1.201 108 V CA 0.587 62.644 62.300 -0.404 0.000 1.325 108 V CB 0.261 31.754 31.823 -0.551 0.000 0.871 108 V HN 0.894 nan 8.190 nan 0.000 0.509 109 E N 2.798 122.992 120.200 -0.010 0.000 2.041 109 E HA 0.131 4.501 4.350 0.034 0.000 0.202 109 E C 0.015 176.788 176.600 0.288 0.000 0.945 109 E CA 0.943 57.450 56.400 0.180 0.000 0.878 109 E CB 0.325 30.117 29.700 0.152 0.000 0.886 109 E HN 1.054 nan 8.360 nan 0.000 0.487 110 D N -1.558 118.969 120.400 0.212 0.000 2.755 110 D HA 0.011 4.672 4.640 0.034 0.000 0.277 110 D C 0.755 177.144 176.300 0.150 0.000 1.261 110 D CA -0.542 53.596 54.000 0.230 0.000 0.759 110 D CB 0.293 41.300 40.800 0.345 0.000 1.279 110 D HN -0.068 nan 8.370 nan 0.000 0.420 111 I N 0.432 121.082 120.570 0.132 0.000 2.290 111 I HA -0.258 3.932 4.170 0.034 0.000 0.253 111 I C 0.868 177.032 176.117 0.078 0.000 1.112 111 I CA 1.824 63.176 61.300 0.086 0.000 1.377 111 I CB -0.394 37.645 38.000 0.064 0.000 1.060 111 I HN 0.369 nan 8.210 nan 0.000 0.428 112 D N -0.494 119.964 120.400 0.096 0.000 2.593 112 D HA 0.442 5.103 4.640 0.034 0.000 0.241 112 D C 1.135 177.475 176.300 0.067 0.000 1.257 112 D CA 0.639 54.681 54.000 0.069 0.000 0.828 112 D CB 0.233 41.068 40.800 0.057 0.000 1.049 112 D HN 0.174 nan 8.370 nan 0.000 0.490 113 A N 0.704 123.576 122.820 0.087 0.000 2.739 113 A HA -0.234 4.107 4.320 0.034 0.000 0.295 113 A C 1.108 178.733 177.584 0.069 0.000 1.477 113 A CA 1.715 53.802 52.037 0.084 0.000 0.931 113 A CB -2.378 16.655 19.000 0.055 0.000 0.959 113 A HN 0.280 nan 8.150 nan 0.000 0.555 114 T N -3.237 111.353 114.554 0.060 0.000 3.243 114 T HA 0.646 5.017 4.350 0.034 0.000 0.245 114 T C -0.335 174.309 174.700 -0.094 0.000 1.263 114 T CA -0.071 62.000 62.100 -0.048 0.000 1.228 114 T CB -0.897 67.904 68.868 -0.112 0.000 1.097 114 T HN 0.840 nan 8.240 nan 0.000 0.628 115 F N -0.080 119.914 119.950 0.074 0.000 2.625 115 F HA 0.305 4.852 4.527 0.034 0.000 0.311 115 F C -0.388 175.490 175.800 0.130 0.000 0.999 115 F CA -1.287 56.757 58.000 0.073 0.000 1.056 115 F CB 1.416 40.468 39.000 0.086 0.000 1.311 115 F HN 0.186 nan 8.300 nan 0.000 0.548 116 R N 2.087 122.831 120.500 0.407 0.000 2.893 116 R HA 0.827 5.188 4.340 0.034 0.000 0.245 116 R C -1.497 174.936 176.300 0.222 0.000 1.192 116 R CA -0.255 56.029 56.100 0.306 0.000 1.077 116 R CB 1.294 31.675 30.300 0.134 0.000 1.253 116 R HN 0.376 nan 8.270 nan 0.000 0.505 117 F N -0.391 119.430 119.950 -0.216 0.000 2.631 117 F HA 0.504 5.052 4.527 0.035 0.000 0.350 117 F C 0.389 175.946 175.800 -0.405 0.000 1.080 117 F CA -0.708 57.013 58.000 -0.465 0.000 1.026 117 F CB 1.342 39.968 39.000 -0.623 0.000 1.347 117 F HN 0.231 nan 8.300 nan 0.000 0.501 118 K N 1.189 121.439 120.400 -0.251 0.000 3.365 118 K HA 0.156 4.496 4.320 0.034 0.000 0.187 118 K C -1.227 175.356 176.600 -0.029 0.000 1.062 118 K CA -0.252 55.975 56.287 -0.099 0.000 0.882 118 K CB 0.008 32.483 32.500 -0.042 0.000 0.750 118 K HN 0.653 nan 8.250 nan 0.000 0.479 119 Y N 1.080 121.399 120.300 0.033 0.000 3.142 119 Y HA -0.307 4.264 4.550 0.035 0.000 0.347 119 Y C 1.933 177.649 175.900 -0.306 0.000 1.269 119 Y CA 1.176 59.184 58.100 -0.153 0.000 1.560 119 Y CB 0.559 38.929 38.460 -0.149 0.000 1.220 119 Y HN 0.421 nan 8.280 nan 0.000 0.626 120 S N 1.450 117.048 115.700 -0.170 0.000 2.702 120 S HA 0.104 4.595 4.470 0.034 0.000 0.166 120 S C 0.713 175.118 174.600 -0.325 0.000 1.143 120 S CA 1.078 59.174 58.200 -0.174 0.000 1.904 120 S CB 0.364 63.529 63.200 -0.060 0.000 0.492 120 S HN 0.894 nan 8.310 nan 0.000 0.431 121 H N -1.428 117.458 119.070 -0.308 0.000 2.322 121 H HA 0.344 4.921 4.556 0.035 0.000 0.154 121 H C 0.790 176.055 175.328 -0.105 0.000 0.927 121 H CA 0.315 56.217 56.048 -0.244 0.000 0.678 121 H CB -0.182 29.511 29.762 -0.116 0.000 0.658 121 H HN 0.457 nan 8.280 nan 0.000 0.433 122 E N -0.175 120.040 120.200 0.025 0.000 2.489 122 E HA 0.096 4.467 4.350 0.034 0.000 0.193 122 E C 0.877 177.535 176.600 0.097 0.000 1.057 122 E CA 0.181 56.601 56.400 0.034 0.000 0.866 122 E CB 0.160 29.884 29.700 0.041 0.000 0.916 122 E HN 0.395 nan 8.360 nan 0.000 0.500 123 F N -0.411 119.478 119.950 -0.102 0.000 2.148 123 F HA 0.074 4.622 4.527 0.035 0.000 0.285 123 F C 1.384 177.238 175.800 0.089 0.000 1.092 123 F CA 0.928 58.941 58.000 0.022 0.000 1.218 123 F CB -0.639 38.316 39.000 -0.075 0.000 1.059 123 F HN 0.006 nan 8.300 nan 0.000 0.490 124 F N 1.842 121.517 119.950 -0.459 0.000 2.045 124 F HA -0.420 4.128 4.527 0.036 0.000 0.297 124 F C 2.748 178.224 175.800 -0.540 0.000 1.114 124 F CA 1.702 59.277 58.000 -0.707 0.000 1.207 124 F CB -0.979 37.647 39.000 -0.624 0.000 0.964 124 F HN 0.163 nan 8.300 nan 0.000 0.486 125 Q N -0.441 119.259 119.800 -0.167 0.000 2.047 125 Q HA -0.328 4.032 4.340 0.034 0.000 0.211 125 Q C 1.975 177.831 176.000 -0.240 0.000 1.005 125 Q CA 2.425 58.081 55.803 -0.246 0.000 0.866 125 Q CB -1.390 27.238 28.738 -0.183 0.000 0.938 125 Q HN 0.702 nan 8.270 nan 0.000 0.414 126 W N 1.943 123.066 121.300 -0.295 0.000 2.378 126 W HA 0.065 4.746 4.660 0.036 0.000 0.313 126 W C 2.113 178.486 176.519 -0.244 0.000 1.197 126 W CA 1.504 58.686 57.345 -0.270 0.000 1.304 126 W CB -0.589 28.755 29.460 -0.194 0.000 1.148 126 W HN 0.143 nan 8.180 nan 0.000 0.494 127 A N 0.010 122.504 122.820 -0.544 0.000 2.253 127 A HA 0.141 4.481 4.320 0.034 0.000 0.203 127 A C 0.989 178.374 177.584 -0.332 0.000 1.272 127 A CA 1.330 52.964 52.037 -0.672 0.000 0.847 127 A CB -0.691 17.746 19.000 -0.939 0.000 0.772 127 A HN 0.442 nan 8.150 nan 0.000 0.494 128 L N -3.225 117.777 121.223 -0.368 0.000 3.923 128 L HA 0.203 4.564 4.340 0.034 0.000 0.374 128 L C 1.062 177.600 176.870 -0.554 0.000 1.137 128 L CA 0.536 55.198 54.840 -0.296 0.000 1.351 128 L CB 0.337 42.203 42.059 -0.321 0.000 1.720 128 L HN 0.096 nan 8.230 nan 0.000 0.634 129 K N 0.617 120.592 120.400 -0.708 0.000 2.514 129 K HA 0.271 4.612 4.320 0.034 0.000 0.207 129 K C -2.316 173.942 176.600 -0.571 0.000 1.035 129 K CA -1.156 54.421 56.287 -1.184 0.000 1.113 129 K CB 0.309 32.239 32.500 -0.949 0.000 0.846 129 K HN 0.073 nan 8.250 nan 0.000 0.491 130 P HA 0.004 nan 4.420 nan 0.000 0.265 130 P C -2.505 174.740 177.300 -0.092 0.000 1.193 130 P CA -0.840 61.994 63.100 -0.443 0.000 0.765 130 P CB -0.027 31.341 31.700 -0.554 0.000 0.823 131 P HA -0.144 nan 4.420 nan 0.000 0.259 131 P C 0.850 178.172 177.300 0.036 0.000 1.155 131 P CA 1.400 64.484 63.100 -0.027 0.000 0.759 131 P CB -0.371 31.263 31.700 -0.109 0.000 0.753 132 G N 2.243 111.039 108.800 -0.007 0.000 2.130 132 G HA2 -0.149 3.832 3.960 0.034 0.000 0.216 132 G HA3 -0.149 3.832 3.960 0.034 0.000 0.216 132 G C -0.056 174.803 174.900 -0.069 0.000 0.999 132 G CA -0.164 44.893 45.100 -0.071 0.000 0.686 132 G HN 0.681 nan 8.290 nan 0.000 0.515 133 W N 0.107 121.303 121.300 -0.173 0.000 2.353 133 W HA 0.881 5.562 4.660 0.034 0.000 0.377 133 W C 0.025 176.349 176.519 -0.325 0.000 1.375 133 W CA -1.009 56.223 57.345 -0.188 0.000 1.503 133 W CB 0.534 29.940 29.460 -0.089 0.000 1.345 133 W HN 0.235 nan 8.180 nan 0.000 0.683 134 R N 0.782 121.106 120.500 -0.294 0.000 2.584 134 R HA 0.230 4.591 4.340 0.034 0.000 0.276 134 R C 0.643 176.794 176.300 -0.249 0.000 1.046 134 R CA -0.958 54.761 56.100 -0.636 0.000 0.906 134 R CB 2.885 32.659 30.300 -0.877 0.000 1.215 134 R HN 0.374 nan 8.270 nan 0.000 0.449 135 K N 1.031 121.232 120.400 -0.332 0.000 2.097 135 K HA -0.154 4.187 4.320 0.034 0.000 0.206 135 K C 1.013 177.610 176.600 -0.005 0.000 1.049 135 K CA 1.963 58.189 56.287 -0.102 0.000 0.933 135 K CB 0.036 32.485 32.500 -0.084 0.000 0.717 135 K HN 0.649 nan 8.250 nan 0.000 0.442 136 D N -0.411 119.974 120.400 -0.026 0.000 2.384 136 D HA -0.188 4.472 4.640 0.034 0.000 0.222 136 D C 0.783 177.259 176.300 0.294 0.000 0.976 136 D CA 0.622 54.670 54.000 0.081 0.000 0.915 136 D CB -0.316 40.502 40.800 0.030 0.000 0.896 136 D HN 0.200 nan 8.370 nan 0.000 0.523 137 W N 0.940 122.245 121.300 0.008 0.000 3.388 137 W HA 0.232 4.909 4.660 0.028 0.000 0.324 137 W C 0.282 176.914 176.519 0.188 0.000 1.250 137 W CA -0.653 56.725 57.345 0.055 0.000 1.809 137 W CB -0.908 28.606 29.460 0.091 0.000 1.083 137 W HN 0.227 nan 8.180 nan 0.000 0.685 138 H N -0.067 119.082 119.070 0.132 0.000 2.317 138 H HA 0.268 4.844 4.556 0.033 0.000 0.231 138 H C -0.270 175.035 175.328 -0.039 0.000 1.442 138 H CA -0.540 55.521 56.048 0.022 0.000 1.336 138 H CB 0.677 30.567 29.762 0.213 0.000 1.533 138 H HN -0.424 nan 8.280 nan 0.000 0.522 139 V N 1.643 121.482 119.914 -0.125 0.000 2.555 139 V HA 0.304 4.444 4.120 0.034 0.000 0.286 139 V C 0.992 177.061 176.094 -0.040 0.000 1.044 139 V CA -0.242 62.027 62.300 -0.051 0.000 1.026 139 V CB 1.239 32.994 31.823 -0.114 0.000 0.981 139 V HN 0.691 nan 8.190 nan 0.000 0.480 140 G N 2.883 111.796 108.800 0.187 0.000 3.140 140 G HA2 0.716 4.697 3.960 0.034 0.000 0.271 140 G HA3 0.716 4.697 3.960 0.034 0.000 0.271 140 G C -1.454 173.555 174.900 0.183 0.000 1.370 140 G CA -0.700 44.540 45.100 0.233 0.000 1.014 140 G HN 0.592 nan 8.290 nan 0.000 0.541 141 V N 0.598 120.559 119.914 0.079 0.000 2.610 141 V HA 0.466 4.607 4.120 0.034 0.000 0.298 141 V C -0.435 175.651 176.094 -0.014 0.000 1.067 141 V CA -0.699 61.578 62.300 -0.038 0.000 0.894 141 V CB 1.495 33.200 31.823 -0.197 0.000 1.015 141 V HN 0.741 nan 8.190 nan 0.000 0.432 142 R N 2.718 123.232 120.500 0.025 0.000 2.787 142 R HA 0.757 5.118 4.340 0.034 0.000 0.271 142 R C -1.031 175.343 176.300 0.124 0.000 0.993 142 R CA -0.918 55.215 56.100 0.055 0.000 0.993 142 R CB 2.521 32.845 30.300 0.040 0.000 1.155 142 R HN 0.435 nan 8.270 nan 0.000 0.486 143 V N 3.432 123.421 119.914 0.124 0.000 2.408 143 V HA 0.021 4.162 4.120 0.034 0.000 0.267 143 V C 1.186 177.278 176.094 -0.004 0.000 1.047 143 V CA -0.009 62.352 62.300 0.101 0.000 0.937 143 V CB 0.975 32.846 31.823 0.079 0.000 0.999 143 V HN 0.740 nan 8.190 nan 0.000 0.472 144 K N 2.680 123.050 120.400 -0.049 0.000 2.097 144 K HA -0.278 4.063 4.320 0.034 0.000 0.214 144 K C 2.126 178.698 176.600 -0.045 0.000 1.052 144 K CA 2.201 58.458 56.287 -0.051 0.000 0.932 144 K CB -0.195 32.256 32.500 -0.082 0.000 0.716 144 K HN 0.856 nan 8.250 nan 0.000 0.455 145 S N 0.203 115.866 115.700 -0.062 0.000 2.310 145 S HA -0.162 4.328 4.470 0.034 0.000 0.201 145 S C 2.293 176.875 174.600 -0.030 0.000 1.032 145 S CA 1.545 59.717 58.200 -0.047 0.000 0.993 145 S CB -1.167 61.998 63.200 -0.058 0.000 0.970 145 S HN 0.459 nan 8.310 nan 0.000 0.446 146 T N -0.001 114.537 114.554 -0.026 0.000 2.699 146 T HA 0.101 4.472 4.350 0.034 0.000 0.268 146 T C 1.788 176.481 174.700 -0.013 0.000 1.036 146 T CA 2.732 64.822 62.100 -0.017 0.000 1.147 146 T CB -1.400 67.461 68.868 -0.012 0.000 0.862 146 T HN 1.668 nan 8.240 nan 0.000 0.446 147 G N 0.960 109.756 108.800 -0.006 0.000 2.217 147 G HA2 -0.232 3.749 3.960 0.034 0.000 0.246 147 G HA3 -0.232 3.749 3.960 0.034 0.000 0.246 147 G C 0.160 175.058 174.900 -0.003 0.000 0.990 147 G CA 0.265 45.364 45.100 -0.001 0.000 0.627 147 G HN 0.776 nan 8.290 nan 0.000 0.522 148 K N -0.022 120.371 120.400 -0.011 0.000 2.518 148 K HA 0.299 4.640 4.320 0.034 0.000 0.276 148 K C 0.152 176.734 176.600 -0.030 0.000 0.974 148 K CA -0.180 56.087 56.287 -0.034 0.000 0.986 148 K CB 0.673 33.140 32.500 -0.055 0.000 0.901 148 K HN 0.231 nan 8.250 nan 0.000 0.497 149 L N 3.556 124.742 121.223 -0.062 0.000 2.292 149 L HA 0.128 4.488 4.340 0.034 0.000 0.284 149 L C 0.210 177.021 176.870 -0.100 0.000 1.065 149 L CA 0.152 54.960 54.840 -0.054 0.000 0.806 149 L CB 1.536 43.562 42.059 -0.054 0.000 1.175 149 L HN 0.525 nan 8.230 nan 0.000 0.431 150 V N 1.756 121.628 119.914 -0.070 0.000 3.337 150 V HA 0.870 5.010 4.120 0.034 0.000 0.307 150 V C 0.143 176.224 176.094 -0.022 0.000 1.505 150 V CA 0.359 62.619 62.300 -0.067 0.000 1.072 150 V CB -0.442 31.344 31.823 -0.062 0.000 0.929 150 V HN 0.921 nan 8.190 nan 0.000 0.455 151 A N 0.190 123.004 122.820 -0.010 0.000 2.599 151 A HA 0.852 5.193 4.320 0.034 0.000 0.294 151 A C -1.886 175.780 177.584 0.136 0.000 1.055 151 A CA -0.428 51.624 52.037 0.025 0.000 0.683 151 A CB 2.155 21.114 19.000 -0.067 0.000 1.278 151 A HN 0.932 nan 8.150 nan 0.000 0.412 152 F N 0.715 120.626 119.950 -0.065 0.000 2.635 152 F HA 0.735 5.284 4.527 0.037 0.000 0.314 152 F C -1.847 173.909 175.800 -0.074 0.000 1.119 152 F CA -0.596 57.356 58.000 -0.079 0.000 1.000 152 F CB 1.513 40.419 39.000 -0.156 0.000 1.278 152 F HN 0.729 nan 8.300 nan 0.000 0.446 153 I N 4.461 124.549 120.570 -0.803 0.000 2.686 153 I HA 0.904 5.095 4.170 0.034 0.000 0.295 153 I C -1.659 173.904 176.117 -0.924 0.000 1.114 153 I CA -0.437 60.508 61.300 -0.591 0.000 1.038 153 I CB 2.010 39.806 38.000 -0.342 0.000 1.238 153 I HN 0.807 nan 8.210 nan 0.000 0.420 154 A N 5.559 128.054 122.820 -0.541 0.000 2.449 154 A HA 0.993 5.333 4.320 0.034 0.000 0.302 154 A C -1.494 175.979 177.584 -0.184 0.000 1.048 154 A CA -0.206 51.605 52.037 -0.377 0.000 0.708 154 A CB 1.613 20.499 19.000 -0.191 0.000 1.274 154 A HN 1.269 nan 8.150 nan 0.000 0.410 155 A N 1.459 124.232 122.820 -0.078 0.000 2.375 155 A HA 0.802 5.143 4.320 0.034 0.000 0.295 155 A C -0.146 177.589 177.584 0.253 0.000 1.066 155 A CA 0.046 52.028 52.037 -0.091 0.000 0.722 155 A CB 0.864 19.571 19.000 -0.489 0.000 1.206 155 A HN 1.710 nan 8.150 nan 0.000 0.435 156 T N 1.109 115.796 114.554 0.221 0.000 2.888 156 T HA 0.818 5.188 4.350 0.034 0.000 0.284 156 T C -2.782 172.126 174.700 0.346 0.000 1.017 156 T CA -2.176 60.140 62.100 0.361 0.000 1.022 156 T CB 1.799 70.830 68.868 0.271 0.000 1.013 156 T HN 0.418 nan 8.240 nan 0.000 0.465 157 P HA 0.452 nan 4.420 nan 0.000 0.272 157 P C -0.643 176.788 177.300 0.219 0.000 1.240 157 P CA -0.343 62.950 63.100 0.321 0.000 0.791 157 P CB 1.022 32.872 31.700 0.250 0.000 0.978 158 V N 0.129 120.148 119.914 0.175 0.000 3.045 158 V HA 0.338 4.478 4.120 0.034 0.000 0.261 158 V C -1.540 174.653 176.094 0.164 0.000 1.836 158 V CA -0.261 62.105 62.300 0.110 0.000 0.950 158 V CB 2.024 33.850 31.823 0.004 0.000 1.363 158 V HN 0.920 nan 8.190 nan 0.000 0.454 159 T N 2.180 116.839 114.554 0.176 0.000 2.930 159 T HA 0.652 5.022 4.350 0.034 0.000 0.313 159 T C -0.772 174.139 174.700 0.351 0.000 1.019 159 T CA -0.300 61.966 62.100 0.275 0.000 1.004 159 T CB 0.660 69.650 68.868 0.204 0.000 0.987 159 T HN 1.258 nan 8.240 nan 0.000 0.456 160 F N 1.409 121.401 119.950 0.069 0.000 2.371 160 F HA 0.606 5.152 4.527 0.032 0.000 0.363 160 F C 0.440 176.282 175.800 0.069 0.000 1.122 160 F CA -1.486 56.560 58.000 0.076 0.000 1.129 160 F CB 0.871 39.899 39.000 0.047 0.000 1.173 160 F HN 0.479 nan 8.300 nan 0.000 0.489 161 K N 4.921 125.377 120.400 0.093 0.000 2.401 161 K HA 0.204 4.545 4.320 0.034 0.000 0.278 161 K C -0.612 175.930 176.600 -0.097 0.000 1.018 161 K CA -0.431 55.839 56.287 -0.028 0.000 0.981 161 K CB 0.733 33.250 32.500 0.028 0.000 0.933 161 K HN 0.937 nan 8.250 nan 0.000 0.477 162 L N 5.823 126.957 121.223 -0.148 0.000 2.475 162 L HA 0.093 4.453 4.340 0.034 0.000 0.253 162 L C 0.816 177.666 176.870 -0.034 0.000 1.137 162 L CA -0.444 54.324 54.840 -0.120 0.000 1.058 162 L CB 0.221 42.184 42.059 -0.161 0.000 1.382 162 L HN 0.771 nan 8.230 nan 0.000 0.416 163 N N 1.057 119.760 118.700 0.004 0.000 2.334 163 N HA -0.173 4.588 4.740 0.034 0.000 0.187 163 N C 1.554 177.080 175.510 0.027 0.000 1.016 163 N CA 0.870 53.929 53.050 0.015 0.000 0.879 163 N CB 0.235 38.740 38.487 0.031 0.000 0.965 163 N HN 0.369 nan 8.380 nan 0.000 0.438 164 K N 0.337 120.769 120.400 0.053 0.000 2.113 164 K HA -0.072 4.269 4.320 0.034 0.000 0.208 164 K C 1.632 178.251 176.600 0.032 0.000 1.047 164 K CA 1.434 57.768 56.287 0.078 0.000 0.928 164 K CB -0.149 32.429 32.500 0.130 0.000 0.716 164 K HN 0.410 nan 8.250 nan 0.000 0.446 165 S N -1.907 113.799 115.700 0.010 0.000 2.760 165 S HA 0.057 4.547 4.470 0.034 0.000 0.263 165 S C -0.280 174.313 174.600 -0.012 0.000 1.007 165 S CA 0.159 58.357 58.200 -0.004 0.000 1.358 165 S CB -0.293 62.900 63.200 -0.012 0.000 1.228 165 S HN 0.356 nan 8.310 nan 0.000 0.684 166 N N 0.898 119.587 118.700 -0.019 0.000 2.520 166 N HA -0.171 4.589 4.740 0.034 0.000 0.277 166 N C -1.158 174.332 175.510 -0.033 0.000 1.292 166 N CA 0.641 53.672 53.050 -0.031 0.000 0.634 166 N CB -0.784 37.686 38.487 -0.028 0.000 0.903 166 N HN 0.412 nan 8.380 nan 0.000 0.537 167 K N 3.139 123.509 120.400 -0.050 0.000 2.592 167 K HA 0.420 4.760 4.320 0.034 0.000 0.212 167 K C -1.079 175.476 176.600 -0.075 0.000 1.013 167 K CA -0.631 55.628 56.287 -0.047 0.000 1.034 167 K CB 0.923 33.402 32.500 -0.035 0.000 1.292 167 K HN 0.192 nan 8.250 nan 0.000 0.521 168 V N 6.319 126.211 119.914 -0.037 0.000 2.450 168 V HA 0.171 4.312 4.120 0.034 0.000 0.281 168 V C 0.291 176.390 176.094 0.007 0.000 1.019 168 V CA 0.129 62.419 62.300 -0.016 0.000 1.062 168 V CB -0.308 31.525 31.823 0.016 0.000 0.979 168 V HN 0.640 nan 8.190 nan 0.000 0.477 169 I N 1.359 121.930 120.570 0.001 0.000 2.468 169 I HA 0.558 4.749 4.170 0.034 0.000 0.285 169 I C -0.778 175.458 176.117 0.198 0.000 1.039 169 I CA -0.991 60.358 61.300 0.082 0.000 1.074 169 I CB 1.828 39.851 38.000 0.039 0.000 1.228 169 I HN 0.266 nan 8.210 nan 0.000 0.436 170 D N 5.274 125.796 120.400 0.203 0.000 2.450 170 D HA 0.292 4.952 4.640 0.034 0.000 0.247 170 D C 0.307 176.777 176.300 0.283 0.000 1.162 170 D CA 0.737 54.872 54.000 0.226 0.000 0.879 170 D CB 1.182 42.096 40.800 0.189 0.000 1.163 170 D HN 0.825 nan 8.370 nan 0.000 0.472 171 S N 0.328 116.200 115.700 0.287 0.000 2.794 171 S HA 0.813 5.303 4.470 0.034 0.000 0.299 171 S C -0.520 174.172 174.600 0.153 0.000 1.179 171 S CA -0.834 57.515 58.200 0.247 0.000 0.838 171 S CB 1.470 64.850 63.200 0.300 0.000 1.206 171 S HN 0.339 nan 8.310 nan 0.000 0.523 172 V N -2.335 117.609 119.914 0.050 0.000 3.130 172 V HA 0.741 4.882 4.120 0.034 0.000 0.310 172 V C -1.176 174.875 176.094 -0.071 0.000 1.158 172 V CA -0.767 61.540 62.300 0.011 0.000 1.029 172 V CB 1.794 33.541 31.823 -0.126 0.000 1.057 172 V HN 1.014 nan 8.190 nan 0.000 0.436 173 E N 2.485 122.645 120.200 -0.068 0.000 2.149 173 E HA 0.418 4.789 4.350 0.034 0.000 0.255 173 E C -0.961 175.571 176.600 -0.114 0.000 0.888 173 E CA -0.770 55.559 56.400 -0.117 0.000 0.742 173 E CB 1.526 31.139 29.700 -0.146 0.000 1.164 173 E HN 0.592 nan 8.360 nan 0.000 0.422 174 I N 3.209 123.711 120.570 -0.113 0.000 2.683 174 I HA 0.071 4.262 4.170 0.034 0.000 0.286 174 I C 0.550 176.584 176.117 -0.137 0.000 1.175 174 I CA 0.588 61.801 61.300 -0.145 0.000 1.429 174 I CB -0.256 37.648 38.000 -0.160 0.000 1.371 174 I HN 0.503 nan 8.210 nan 0.000 0.569 175 N N 4.183 122.792 118.700 -0.151 0.000 3.020 175 N HA 0.327 5.088 4.740 0.034 0.000 0.248 175 N C -0.366 175.090 175.510 -0.090 0.000 1.480 175 N CA -0.459 52.472 53.050 -0.198 0.000 0.874 175 N CB 1.670 39.952 38.487 -0.343 0.000 1.433 175 N HN 0.361 nan 8.380 nan 0.000 0.530 176 F N -0.829 119.100 119.950 -0.034 0.000 3.084 176 F HA -0.215 4.331 4.527 0.033 0.000 0.286 176 F C 0.376 176.132 175.800 -0.073 0.000 0.855 176 F CA -0.097 57.847 58.000 -0.093 0.000 1.091 176 F CB -1.486 37.499 39.000 -0.025 0.000 1.177 176 F HN 0.353 nan 8.300 nan 0.000 0.542 177 L N 0.992 122.254 121.223 0.066 0.000 2.455 177 L HA 0.442 4.802 4.340 0.034 0.000 0.272 177 L C 0.039 176.980 176.870 0.117 0.000 1.174 177 L CA -0.355 54.508 54.840 0.038 0.000 0.869 177 L CB 0.948 42.993 42.059 -0.023 0.000 1.130 177 L HN 0.361 nan 8.230 nan 0.000 0.474 178 C N 6.408 125.768 119.300 0.100 0.000 2.871 178 C HA 0.616 5.097 4.460 0.034 0.000 0.378 178 C C -0.821 174.228 174.990 0.099 0.000 1.052 178 C CA -0.785 58.314 59.018 0.135 0.000 1.250 178 C CB 0.325 28.106 27.740 0.068 0.000 1.689 178 C HN 0.796 nan 8.230 nan 0.000 0.506 179 I N 4.994 125.619 120.570 0.091 0.000 2.377 179 I HA 0.361 4.551 4.170 0.034 0.000 0.293 179 I C 0.423 176.593 176.117 0.088 0.000 0.987 179 I CA -0.055 61.274 61.300 0.049 0.000 1.185 179 I CB 1.005 39.005 38.000 -0.000 0.000 1.341 179 I HN 0.732 nan 8.210 nan 0.000 0.455 180 H N 5.137 124.196 119.070 -0.019 0.000 2.972 180 H HA 0.026 4.602 4.556 0.034 0.000 0.343 180 H C 1.127 176.457 175.328 0.003 0.000 1.054 180 H CA 0.771 56.818 56.048 -0.002 0.000 1.412 180 H CB 0.812 30.563 29.762 -0.018 0.000 1.385 180 H HN 0.568 nan 8.280 nan 0.000 0.600 181 K N 3.140 123.226 120.400 -0.522 0.000 2.113 181 K HA -0.187 4.154 4.320 0.034 0.000 0.208 181 K C 1.495 177.843 176.600 -0.420 0.000 1.047 181 K CA 1.697 57.745 56.287 -0.398 0.000 0.928 181 K CB 0.080 32.403 32.500 -0.294 0.000 0.716 181 K HN 0.607 nan 8.250 nan 0.000 0.446 182 K N -0.182 119.778 120.400 -0.734 0.000 2.283 182 K HA -0.103 4.238 4.320 0.034 0.000 0.202 182 K C 0.946 177.502 176.600 -0.074 0.000 1.048 182 K CA 0.671 56.813 56.287 -0.241 0.000 0.948 182 K CB 0.164 32.664 32.500 0.001 0.000 0.742 182 K HN 0.056 nan 8.250 nan 0.000 0.458 183 L N 0.128 121.299 121.223 -0.087 0.000 2.857 183 L HA 0.152 4.512 4.340 0.034 0.000 0.249 183 L C 0.296 177.125 176.870 -0.069 0.000 1.172 183 L CA -0.141 54.666 54.840 -0.056 0.000 0.980 183 L CB 0.181 42.169 42.059 -0.117 0.000 1.299 183 L HN -0.091 nan 8.230 nan 0.000 0.535 184 R N 1.234 121.691 120.500 -0.071 0.000 2.643 184 R HA 0.056 4.417 4.340 0.034 0.000 0.270 184 R C 0.319 176.599 176.300 -0.033 0.000 1.061 184 R CA 0.571 56.641 56.100 -0.049 0.000 1.107 184 R CB -0.504 29.768 30.300 -0.048 0.000 0.999 184 R HN 0.397 nan 8.270 nan 0.000 0.460 185 N N 1.905 120.590 118.700 -0.024 0.000 2.758 185 N HA -0.192 4.569 4.740 0.034 0.000 0.248 185 N C -0.709 174.793 175.510 -0.013 0.000 1.076 185 N CA 0.790 53.831 53.050 -0.014 0.000 0.696 185 N CB -0.340 38.143 38.487 -0.007 0.000 0.979 185 N HN 0.636 nan 8.380 nan 0.000 0.550 186 K N 0.309 120.694 120.400 -0.024 0.000 2.501 186 K HA 0.187 4.527 4.320 0.034 0.000 0.204 186 K C 0.216 176.801 176.600 -0.025 0.000 1.067 186 K CA -0.333 55.942 56.287 -0.020 0.000 1.060 186 K CB 0.562 33.045 32.500 -0.029 0.000 0.873 186 K HN 0.163 nan 8.250 nan 0.000 0.540 187 R N -0.505 119.979 120.500 -0.026 0.000 3.994 187 R HA -0.200 4.161 4.340 0.034 0.000 0.403 187 R C 1.127 177.402 176.300 -0.042 0.000 1.126 187 R CA 0.628 56.713 56.100 -0.025 0.000 1.143 187 R CB -2.459 27.835 30.300 -0.010 0.000 1.695 187 R HN 0.260 nan 8.270 nan 0.000 0.555 188 L N 0.624 121.806 121.223 -0.069 0.000 2.083 188 L HA 0.007 4.368 4.340 0.034 0.000 0.209 188 L C 2.413 179.238 176.870 -0.076 0.000 1.083 188 L CA 2.475 57.255 54.840 -0.101 0.000 0.752 188 L CB -0.559 41.400 42.059 -0.166 0.000 0.899 188 L HN 0.316 nan 8.230 nan 0.000 0.433 189 A N 0.318 123.097 122.820 -0.068 0.000 1.881 189 A HA -0.237 4.104 4.320 0.034 0.000 0.219 189 A C 0.210 177.742 177.584 -0.087 0.000 1.215 189 A CA 2.541 54.535 52.037 -0.072 0.000 0.648 189 A CB -2.261 16.700 19.000 -0.066 0.000 0.832 189 A HN 0.456 nan 8.150 nan 0.000 0.455 190 P HA -0.117 nan 4.420 nan 0.000 0.215 190 P C 1.596 178.854 177.300 -0.069 0.000 1.157 190 P CA 1.664 64.710 63.100 -0.089 0.000 0.868 190 P CB -0.237 31.433 31.700 -0.051 0.000 0.788 191 V N -0.662 119.243 119.914 -0.015 0.000 2.380 191 V HA -0.258 3.883 4.120 0.034 0.000 0.251 191 V C 2.422 178.584 176.094 0.113 0.000 1.063 191 V CA 1.678 64.016 62.300 0.063 0.000 1.055 191 V CB -1.416 30.461 31.823 0.090 0.000 0.657 191 V HN 0.072 nan 8.190 nan 0.000 0.455 192 L N -0.609 120.650 121.223 0.061 0.000 1.976 192 L HA -0.188 4.173 4.340 0.034 0.000 0.209 192 L C 2.431 179.223 176.870 -0.131 0.000 1.071 192 L CA 1.911 56.777 54.840 0.044 0.000 0.746 192 L CB -0.593 41.446 42.059 -0.034 0.000 0.890 192 L HN 0.209 nan 8.230 nan 0.000 0.432 193 I N -0.338 120.101 120.570 -0.219 0.000 2.208 193 I HA -0.322 3.868 4.170 0.034 0.000 0.245 193 I C 2.630 178.538 176.117 -0.348 0.000 1.097 193 I CA 1.475 62.557 61.300 -0.364 0.000 1.363 193 I CB -0.340 37.377 38.000 -0.471 0.000 1.051 193 I HN 0.240 nan 8.210 nan 0.000 0.413 194 K N 0.084 120.340 120.400 -0.240 0.000 2.097 194 K HA -0.218 4.123 4.320 0.034 0.000 0.205 194 K C 2.035 178.516 176.600 -0.197 0.000 1.050 194 K CA 1.321 57.495 56.287 -0.190 0.000 0.938 194 K CB -0.088 32.356 32.500 -0.093 0.000 0.718 194 K HN 0.200 nan 8.250 nan 0.000 0.442 195 E N 1.721 121.795 120.200 -0.209 0.000 2.016 195 E HA -0.158 4.213 4.350 0.034 0.000 0.190 195 E C 1.797 178.149 176.600 -0.413 0.000 0.985 195 E CA 0.766 56.953 56.400 -0.355 0.000 0.802 195 E CB -0.288 29.062 29.700 -0.582 0.000 0.762 195 E HN 0.108 nan 8.360 nan 0.000 0.448 196 I N 0.690 121.019 120.570 -0.402 0.000 2.315 196 I HA -0.259 3.931 4.170 0.034 0.000 0.251 196 I C 1.835 177.670 176.117 -0.470 0.000 1.125 196 I CA 1.815 62.850 61.300 -0.441 0.000 1.392 196 I CB -0.613 37.133 38.000 -0.423 0.000 1.065 196 I HN 0.156 nan 8.210 nan 0.000 0.424 197 T N 0.634 114.952 114.554 -0.394 0.000 2.737 197 T HA -0.171 4.200 4.350 0.034 0.000 0.265 197 T C 2.019 176.533 174.700 -0.312 0.000 1.038 197 T CA 1.445 63.338 62.100 -0.344 0.000 1.144 197 T CB -0.340 68.372 68.868 -0.259 0.000 0.866 197 T HN 0.394 nan 8.240 nan 0.000 0.434 198 R N 1.122 121.465 120.500 -0.261 0.000 2.119 198 R HA -0.152 4.209 4.340 0.034 0.000 0.246 198 R C 2.429 178.592 176.300 -0.228 0.000 1.146 198 R CA 1.592 57.563 56.100 -0.216 0.000 0.962 198 R CB -0.124 30.061 30.300 -0.191 0.000 0.863 198 R HN 0.327 nan 8.270 nan 0.000 0.442 199 R N -0.423 119.919 120.500 -0.262 0.000 2.092 199 R HA -0.057 4.304 4.340 0.034 0.000 0.231 199 R C 2.302 178.553 176.300 -0.081 0.000 1.119 199 R CA 1.385 57.390 56.100 -0.158 0.000 0.970 199 R CB -0.125 30.066 30.300 -0.181 0.000 0.864 199 R HN 0.101 nan 8.270 nan 0.000 0.440 200 V N 1.468 121.171 119.914 -0.351 0.000 2.379 200 V HA -0.212 3.929 4.120 0.034 0.000 0.245 200 V C 1.573 177.519 176.094 -0.246 0.000 1.044 200 V CA 1.790 63.891 62.300 -0.331 0.000 1.036 200 V CB -0.565 30.883 31.823 -0.625 0.000 0.664 200 V HN 0.416 nan 8.190 nan 0.000 0.453 201 N N -0.022 118.411 118.700 -0.446 0.000 2.289 201 N HA -0.172 4.589 4.740 0.034 0.000 0.184 201 N C 1.698 176.940 175.510 -0.448 0.000 1.016 201 N CA 0.629 53.197 53.050 -0.803 0.000 0.872 201 N CB -0.118 37.792 38.487 -0.961 0.000 0.973 201 N HN 0.282 nan 8.380 nan 0.000 0.433 202 K N 0.989 121.268 120.400 -0.202 0.000 2.442 202 K HA -0.063 4.278 4.320 0.034 0.000 0.198 202 K C 0.874 177.460 176.600 -0.024 0.000 1.044 202 K CA 0.917 57.160 56.287 -0.073 0.000 0.948 202 K CB 0.131 32.612 32.500 -0.030 0.000 0.762 202 K HN 0.340 nan 8.250 nan 0.000 0.472 203 Q N -0.302 119.493 119.800 -0.009 0.000 2.188 203 Q HA 0.090 4.450 4.340 0.034 0.000 0.212 203 Q C -0.241 175.777 176.000 0.030 0.000 0.846 203 Q CA -0.212 55.613 55.803 0.036 0.000 0.989 203 Q CB 0.240 29.048 28.738 0.117 0.000 1.114 203 Q HN 0.186 nan 8.270 nan 0.000 0.488 204 N N 0.043 118.728 118.700 -0.025 0.000 2.828 204 N HA -0.159 4.601 4.740 0.034 0.000 0.248 204 N C -0.889 174.632 175.510 0.019 0.000 1.044 204 N CA 0.386 53.510 53.050 0.123 0.000 0.851 204 N CB -0.801 37.824 38.487 0.231 0.000 1.136 204 N HN 0.311 nan 8.380 nan 0.000 0.572 205 I N -0.167 120.261 120.570 -0.237 0.000 2.331 205 I HA 0.140 4.331 4.170 0.034 0.000 0.292 205 I C 0.378 176.217 176.117 -0.464 0.000 0.998 205 I CA -0.216 61.018 61.300 -0.109 0.000 1.267 205 I CB 0.593 38.622 38.000 0.049 0.000 1.386 205 I HN 0.197 nan 8.210 nan 0.000 0.476 206 W N 2.818 124.197 121.300 0.132 0.000 2.725 206 W HA 0.236 4.898 4.660 0.004 0.000 0.336 206 W C 0.298 176.923 176.519 0.177 0.000 1.012 206 W CA -0.175 57.246 57.345 0.128 0.000 1.566 206 W CB 0.313 29.827 29.460 0.089 0.000 1.068 206 W HN 0.298 nan 8.180 nan 0.000 0.546 207 Q N 1.258 121.284 119.800 0.377 0.000 2.340 207 Q HA 0.685 5.045 4.340 0.034 0.000 0.259 207 Q C -0.308 175.855 176.000 0.270 0.000 0.964 207 Q CA -0.122 55.921 55.803 0.400 0.000 0.900 207 Q CB 1.513 30.578 28.738 0.544 0.000 1.228 207 Q HN 0.062 nan 8.270 nan 0.000 0.449 208 A N 2.336 125.314 122.820 0.263 0.000 2.413 208 A HA 0.863 5.203 4.320 0.034 0.000 0.307 208 A C -1.759 175.913 177.584 0.146 0.000 1.087 208 A CA -0.646 51.479 52.037 0.146 0.000 0.750 208 A CB 1.215 20.297 19.000 0.137 0.000 1.296 208 A HN 0.600 nan 8.150 nan 0.000 0.423 209 L N 0.713 121.946 121.223 0.016 0.000 2.388 209 L HA 0.933 5.294 4.340 0.034 0.000 0.264 209 L C -1.425 175.469 176.870 0.040 0.000 0.998 209 L CA -0.720 54.089 54.840 -0.050 0.000 0.817 209 L CB 1.766 43.653 42.059 -0.287 0.000 1.338 209 L HN 0.992 nan 8.230 nan 0.000 0.414 210 Y N 0.735 120.963 120.300 -0.119 0.000 2.313 210 Y HA 0.583 5.154 4.550 0.035 0.000 0.320 210 Y C -0.131 175.652 175.900 -0.194 0.000 1.171 210 Y CA -0.488 57.502 58.100 -0.183 0.000 1.093 210 Y CB -0.030 38.320 38.460 -0.185 0.000 1.224 210 Y HN 0.948 nan 8.280 nan 0.000 0.421 211 T N 0.833 115.225 114.554 -0.270 0.000 2.667 211 T HA 0.794 5.164 4.350 0.034 0.000 0.305 211 T C 0.515 175.112 174.700 -0.172 0.000 1.022 211 T CA 0.605 62.535 62.100 -0.284 0.000 0.995 211 T CB 0.933 69.602 68.868 -0.331 0.000 1.026 211 T HN 2.008 nan 8.240 nan 0.000 0.527 212 G N -1.146 107.585 108.800 -0.115 0.000 2.343 212 G HA2 0.512 4.492 3.960 0.034 0.000 0.289 212 G HA3 0.512 4.492 3.960 0.034 0.000 0.289 212 G C -0.351 174.548 174.900 -0.002 0.000 1.295 212 G CA -0.323 44.706 45.100 -0.118 0.000 0.869 212 G HN 1.085 nan 8.290 nan 0.000 0.522 213 G N -0.848 107.959 108.800 0.011 0.000 2.568 213 G HA2 0.638 4.619 3.960 0.034 0.000 0.293 213 G HA3 0.638 4.619 3.960 0.034 0.000 0.293 213 G C 0.739 175.757 174.900 0.195 0.000 1.347 213 G CA 0.736 45.902 45.100 0.110 0.000 1.039 213 G HN 1.886 nan 8.290 nan 0.000 0.523 214 S N -0.330 115.484 115.700 0.191 0.000 2.560 214 S HA 0.266 4.757 4.470 0.034 0.000 0.323 214 S C 0.402 175.116 174.600 0.189 0.000 1.191 214 S CA -0.129 58.188 58.200 0.196 0.000 1.231 214 S CB -0.570 62.719 63.200 0.149 0.000 1.224 214 S HN 0.425 nan 8.310 nan 0.000 0.545 215 I N 1.320 122.063 120.570 0.289 0.000 2.872 215 I HA 0.272 4.462 4.170 0.034 0.000 0.284 215 I C 0.221 176.515 176.117 0.294 0.000 0.511 215 I CA -1.122 60.319 61.300 0.234 0.000 3.156 215 I CB -0.298 37.786 38.000 0.140 0.000 1.529 215 I HN 0.341 nan 8.210 nan 0.000 0.540 216 L N 3.484 124.973 121.223 0.443 0.000 2.536 216 L HA 0.063 4.424 4.340 0.034 0.000 0.294 216 L C -1.976 175.022 176.870 0.212 0.000 1.257 216 L CA -0.379 54.697 54.840 0.394 0.000 0.850 216 L CB -1.111 41.301 42.059 0.590 0.000 1.105 216 L HN 0.253 nan 8.230 nan 0.000 0.517 217 P HA 0.033 nan 4.420 nan 0.000 0.272 217 P C -0.340 176.941 177.300 -0.032 0.000 1.223 217 P CA 0.060 63.186 63.100 0.042 0.000 0.784 217 P CB 0.322 32.057 31.700 0.058 0.000 0.923 218 T N -0.810 113.703 114.554 -0.067 0.000 2.781 218 T HA -0.086 4.285 4.350 0.034 0.000 0.476 218 T C -2.087 172.479 174.700 -0.222 0.000 0.785 218 T CA -0.720 61.318 62.100 -0.102 0.000 2.497 218 T CB -2.292 66.553 68.868 -0.039 0.000 1.663 218 T HN 0.539 nan 8.240 nan 0.000 0.547 219 P HA 0.430 nan 4.420 nan 0.000 0.286 219 P C 1.199 178.361 177.300 -0.230 0.000 1.261 219 P CA -1.076 61.749 63.100 -0.458 0.000 0.821 219 P CB 1.517 32.944 31.700 -0.453 0.000 1.013 220 L N 1.966 123.084 121.223 -0.174 0.000 2.081 220 L HA -0.033 4.327 4.340 0.034 0.000 0.212 220 L C 0.359 177.158 176.870 -0.119 0.000 1.080 220 L CA 2.346 57.139 54.840 -0.078 0.000 0.754 220 L CB -0.428 41.636 42.059 0.007 0.000 0.893 220 L HN 0.616 nan 8.230 nan 0.000 0.433 221 T N -1.593 112.876 114.554 -0.140 0.000 3.253 221 T HA 0.176 4.547 4.350 0.034 0.000 0.398 221 T C -0.549 174.058 174.700 -0.155 0.000 1.770 221 T CA -0.278 61.714 62.100 -0.181 0.000 1.100 221 T CB 0.573 69.289 68.868 -0.252 0.000 1.663 221 T HN 0.127 nan 8.240 nan 0.000 0.482 222 T N 1.660 116.125 114.554 -0.149 0.000 2.881 222 T HA 0.756 5.126 4.350 0.034 0.000 0.278 222 T C -0.235 174.395 174.700 -0.116 0.000 0.982 222 T CA -0.626 61.410 62.100 -0.106 0.000 0.989 222 T CB 0.688 69.442 68.868 -0.188 0.000 1.058 222 T HN 0.861 nan 8.240 nan 0.000 0.529 223 C N 0.895 120.179 119.300 -0.026 0.000 2.891 223 C HA 0.652 5.132 4.460 0.034 0.000 0.342 223 C C -0.183 174.898 174.990 0.152 0.000 1.126 223 C CA -1.173 57.853 59.018 0.013 0.000 1.322 223 C CB 1.509 29.262 27.740 0.021 0.000 1.763 223 C HN 0.986 nan 8.230 nan 0.000 0.491 224 R N 1.303 121.927 120.500 0.206 0.000 2.474 224 R HA 0.448 4.808 4.340 0.034 0.000 0.295 224 R C -1.201 175.225 176.300 0.210 0.000 0.980 224 R CA -0.385 55.922 56.100 0.346 0.000 0.934 224 R CB 0.827 31.392 30.300 0.441 0.000 1.101 224 R HN 0.903 nan 8.270 nan 0.000 0.469 225 Y N 3.004 123.311 120.300 0.012 0.000 2.402 225 Y HA 0.025 4.596 4.550 0.035 0.000 0.333 225 Y C 0.178 175.861 175.900 -0.362 0.000 1.076 225 Y CA -0.235 57.794 58.100 -0.119 0.000 1.299 225 Y CB 1.150 39.564 38.460 -0.078 0.000 1.197 225 Y HN 0.387 nan 8.280 nan 0.000 0.517 226 Q N 4.278 123.947 119.800 -0.218 0.000 2.339 226 Q HA 0.212 4.572 4.340 0.034 0.000 0.268 226 Q C -1.312 174.487 176.000 -0.336 0.000 1.027 226 Q CA -0.781 54.845 55.803 -0.295 0.000 0.759 226 Q CB 1.249 29.911 28.738 -0.126 0.000 1.244 226 Q HN 0.595 nan 8.270 nan 0.000 0.464 227 H N 2.724 121.730 119.070 -0.105 0.000 2.761 227 H HA 0.181 4.758 4.556 0.034 0.000 0.284 227 H C -0.191 175.122 175.328 -0.024 0.000 1.105 227 H CA -0.303 55.662 56.048 -0.138 0.000 1.352 227 H CB 0.652 30.118 29.762 -0.493 0.000 1.423 227 H HN 0.296 nan 8.280 nan 0.000 0.464 228 R N 5.322 125.913 120.500 0.151 0.000 2.215 228 R HA 0.289 4.650 4.340 0.034 0.000 0.336 228 R C -2.908 173.361 176.300 -0.052 0.000 0.996 228 R CA -1.636 54.480 56.100 0.026 0.000 0.847 228 R CB 0.628 30.877 30.300 -0.084 0.000 1.127 228 R HN 0.294 nan 8.270 nan 0.000 0.465 229 P HA 0.114 nan 4.420 nan 0.000 0.285 229 P C 0.365 177.491 177.300 -0.290 0.000 1.282 229 P CA -0.334 62.695 63.100 -0.119 0.000 0.778 229 P CB 0.688 32.393 31.700 0.008 0.000 1.222 230 I N -2.960 117.512 120.570 -0.164 0.000 3.918 230 I HA 0.032 4.223 4.170 0.034 0.000 0.272 230 I C 0.045 176.191 176.117 0.048 0.000 1.070 230 I CA 0.565 61.798 61.300 -0.113 0.000 1.366 230 I CB -0.701 37.281 38.000 -0.030 0.000 1.983 230 I HN 0.211 nan 8.210 nan 0.000 0.392 231 N N 1.010 119.765 118.700 0.091 0.000 2.699 231 N HA 0.072 4.833 4.740 0.034 0.000 0.317 231 N C 0.740 176.355 175.510 0.174 0.000 1.661 231 N CA -0.409 52.719 53.050 0.130 0.000 0.979 231 N CB -0.117 38.402 38.487 0.052 0.000 1.329 231 N HN 0.352 nan 8.380 nan 0.000 0.497 232 W N 1.372 122.756 121.300 0.141 0.000 2.305 232 W HA -0.242 4.439 4.660 0.034 0.000 0.308 232 W C 1.937 178.564 176.519 0.179 0.000 1.226 232 W CA 1.677 59.146 57.345 0.206 0.000 1.253 232 W CB -0.469 29.218 29.460 0.378 0.000 1.146 232 W HN 0.213 nan 8.180 nan 0.000 0.507 233 S N 0.161 115.903 115.700 0.071 0.000 2.422 233 S HA -0.387 4.104 4.470 0.034 0.000 0.241 233 S C 1.925 176.253 174.600 -0.452 0.000 1.076 233 S CA 2.271 60.305 58.200 -0.277 0.000 1.066 233 S CB -0.528 62.715 63.200 0.071 0.000 0.890 233 S HN 0.529 nan 8.310 nan 0.000 0.465 234 K N -0.386 119.856 120.400 -0.262 0.000 2.313 234 K HA 0.266 4.606 4.320 0.034 0.000 0.197 234 K C 1.998 178.479 176.600 -0.199 0.000 1.061 234 K CA 0.165 56.350 56.287 -0.171 0.000 0.980 234 K CB -0.061 32.411 32.500 -0.047 0.000 0.888 234 K HN 0.310 nan 8.250 nan 0.000 0.502 235 L N 0.775 121.859 121.223 -0.231 0.000 1.990 235 L HA -0.264 4.096 4.340 0.034 0.000 0.213 235 L C 2.641 179.414 176.870 -0.162 0.000 1.072 235 L CA 1.538 56.288 54.840 -0.150 0.000 0.755 235 L CB -0.913 41.139 42.059 -0.012 0.000 0.889 235 L HN 0.411 nan 8.230 nan 0.000 0.432 236 H N 0.616 119.356 119.070 -0.549 0.000 2.390 236 H HA -0.181 4.395 4.556 0.034 0.000 0.298 236 H C 0.909 176.121 175.328 -0.193 0.000 1.106 236 H CA 1.377 57.233 56.048 -0.319 0.000 1.297 236 H CB -0.107 29.327 29.762 -0.548 0.000 1.375 236 H HN 0.319 nan 8.280 nan 0.000 0.509 237 D N 0.540 120.882 120.400 -0.097 0.000 2.489 237 D HA -0.051 4.609 4.640 0.034 0.000 0.264 237 D C 1.565 177.829 176.300 -0.061 0.000 1.294 237 D CA 0.707 54.665 54.000 -0.070 0.000 0.938 237 D CB -0.118 40.613 40.800 -0.115 0.000 0.985 237 D HN 0.472 nan 8.370 nan 0.000 0.492 238 V N -5.510 114.379 119.914 -0.042 0.000 3.093 238 V HA 0.330 4.471 4.120 0.034 0.000 0.251 238 V C 0.726 176.778 176.094 -0.069 0.000 1.719 238 V CA 0.457 62.718 62.300 -0.064 0.000 1.026 238 V CB 0.132 31.921 31.823 -0.056 0.000 0.926 238 V HN 0.091 nan 8.190 nan 0.000 0.396 239 G N 0.757 109.538 108.800 -0.031 0.000 2.963 239 G HA2 -0.160 3.821 3.960 0.034 0.000 0.262 239 G HA3 -0.160 3.821 3.960 0.034 0.000 0.262 239 G C -0.612 174.375 174.900 0.145 0.000 1.043 239 G CA 0.288 45.379 45.100 -0.016 0.000 1.223 239 G HN 0.819 nan 8.290 nan 0.000 0.574 240 F N 1.292 121.234 119.950 -0.014 0.000 2.444 240 F HA 0.385 4.933 4.527 0.034 0.000 0.263 240 F C 2.164 178.022 175.800 0.096 0.000 0.912 240 F CA 1.602 59.651 58.000 0.082 0.000 1.122 240 F CB -0.301 38.734 39.000 0.058 0.000 1.246 240 F HN 0.636 nan 8.300 nan 0.000 0.752 241 S N -0.447 115.371 115.700 0.196 0.000 2.184 241 S HA 0.218 4.709 4.470 0.034 0.000 0.159 241 S C 0.290 175.020 174.600 0.216 0.000 1.364 241 S CA 0.588 58.874 58.200 0.143 0.000 2.236 241 S CB 0.319 63.677 63.200 0.264 0.000 0.365 241 S HN 0.515 nan 8.310 nan 0.000 0.359 242 H N -1.722 117.382 119.070 0.057 0.000 3.480 242 H HA 0.636 5.213 4.556 0.034 0.000 0.302 242 H C -1.961 173.536 175.328 0.282 0.000 1.623 242 H CA -0.459 55.624 56.048 0.058 0.000 1.183 242 H CB 0.684 30.485 29.762 0.065 0.000 1.766 242 H HN 0.518 nan 8.280 nan 0.000 0.726 243 L N 2.941 124.304 121.223 0.233 0.000 2.408 243 L HA 0.513 4.874 4.340 0.034 0.000 0.257 243 L C -2.590 174.351 176.870 0.118 0.000 1.053 243 L CA -1.625 53.355 54.840 0.234 0.000 0.922 243 L CB 0.541 42.682 42.059 0.137 0.000 1.261 243 L HN 0.321 nan 8.230 nan 0.000 0.458 244 P HA 0.095 nan 4.420 nan 0.000 0.253 244 P C -2.305 174.991 177.300 -0.005 0.000 1.170 244 P CA -0.405 62.701 63.100 0.011 0.000 0.806 244 P CB -0.184 31.471 31.700 -0.074 0.000 0.775 245 P HA -0.125 nan 4.420 nan 0.000 0.273 245 P C 0.481 177.772 177.300 -0.015 0.000 1.248 245 P CA 0.307 63.411 63.100 0.008 0.000 0.817 245 P CB 0.220 31.932 31.700 0.021 0.000 0.995 246 N N -3.066 115.626 118.700 -0.013 0.000 2.809 246 N HA -0.215 4.545 4.740 0.034 0.000 0.244 246 N C -0.059 175.431 175.510 -0.034 0.000 1.018 246 N CA 1.339 54.376 53.050 -0.021 0.000 0.917 246 N CB -1.083 37.390 38.487 -0.022 0.000 1.130 246 N HN 0.612 nan 8.380 nan 0.000 0.591 247 Q N -1.463 118.313 119.800 -0.039 0.000 2.943 247 Q HA 0.608 4.969 4.340 0.034 0.000 0.328 247 Q C 0.558 176.528 176.000 -0.050 0.000 0.934 247 Q CA -0.330 55.439 55.803 -0.057 0.000 0.782 247 Q CB 1.382 30.065 28.738 -0.092 0.000 1.470 247 Q HN 0.213 nan 8.270 nan 0.000 0.503 248 T N -2.678 111.838 114.554 -0.063 0.000 2.061 248 T HA 0.367 4.737 4.350 0.034 0.000 0.190 248 T C 0.829 175.495 174.700 -0.058 0.000 0.781 248 T CA -0.412 61.660 62.100 -0.046 0.000 1.192 248 T CB 0.277 69.126 68.868 -0.031 0.000 2.891 248 T HN 0.422 nan 8.240 nan 0.000 0.450 249 K N 0.158 120.546 120.400 -0.020 0.000 2.161 249 K HA 0.244 4.584 4.320 0.034 0.000 0.205 249 K C 1.870 178.508 176.600 0.065 0.000 1.035 249 K CA 0.480 56.809 56.287 0.069 0.000 0.970 249 K CB -0.124 32.429 32.500 0.088 0.000 0.866 249 K HN 0.398 nan 8.250 nan 0.000 0.461 250 S N 1.230 116.953 115.700 0.039 0.000 3.120 250 S HA 0.011 4.501 4.470 0.034 0.000 0.259 250 S C -0.030 174.522 174.600 -0.080 0.000 1.191 250 S CA 0.156 58.370 58.200 0.023 0.000 1.257 250 S CB -0.426 62.791 63.200 0.029 0.000 0.964 250 S HN 0.363 nan 8.310 nan 0.000 0.473 251 S N -0.074 115.506 115.700 -0.199 0.000 2.941 251 S HA 0.373 4.863 4.470 0.034 0.000 0.251 251 S C 0.669 175.015 174.600 -0.424 0.000 1.029 251 S CA -0.663 57.391 58.200 -0.244 0.000 1.062 251 S CB 0.255 63.340 63.200 -0.192 0.000 0.977 251 S HN 0.368 nan 8.310 nan 0.000 0.552 252 M N 0.537 119.788 119.600 -0.581 0.000 3.049 252 M HA 0.306 4.806 4.480 0.034 0.000 0.234 252 M C 2.019 177.942 176.300 -0.628 0.000 1.632 252 M CA 0.588 55.346 55.300 -0.902 0.000 1.259 252 M CB -1.596 30.036 32.600 -1.614 0.000 1.199 252 M HN 0.217 nan 8.290 nan 0.000 0.580 253 V N 1.876 121.679 119.914 -0.185 0.000 2.277 253 V HA -0.338 3.802 4.120 0.034 0.000 0.253 253 V C 2.696 178.792 176.094 0.004 0.000 1.067 253 V CA 2.272 64.629 62.300 0.094 0.000 1.047 253 V CB -1.965 29.953 31.823 0.158 0.000 0.649 253 V HN 0.497 nan 8.190 nan 0.000 0.447 254 A N 0.320 123.087 122.820 -0.088 0.000 1.901 254 A HA -0.393 3.948 4.320 0.034 0.000 0.227 254 A C 2.314 179.868 177.584 -0.051 0.000 1.551 254 A CA 3.341 55.330 52.037 -0.080 0.000 0.769 254 A CB -1.389 17.533 19.000 -0.130 0.000 0.845 254 A HN 0.570 nan 8.150 nan 0.000 0.481 255 S N -1.978 113.654 115.700 -0.114 0.000 2.561 255 S HA 0.081 4.571 4.470 0.034 0.000 0.225 255 S C 1.212 175.923 174.600 0.185 0.000 0.977 255 S CA 0.416 58.606 58.200 -0.017 0.000 0.926 255 S CB -0.350 62.811 63.200 -0.065 0.000 0.769 255 S HN 0.605 nan 8.310 nan 0.000 0.533 256 Y N 1.322 121.604 120.300 -0.029 0.000 2.466 256 Y HA 0.062 4.633 4.550 0.034 0.000 0.272 256 Y C 0.560 176.467 175.900 0.012 0.000 1.169 256 Y CA -0.278 57.819 58.100 -0.004 0.000 1.285 256 Y CB 0.203 38.681 38.460 0.030 0.000 1.078 256 Y HN 0.102 nan 8.280 nan 0.000 0.523 257 T N 3.246 117.895 114.554 0.158 0.000 3.455 257 T HA 0.258 4.629 4.350 0.034 0.000 0.286 257 T C 0.160 174.893 174.700 0.055 0.000 1.157 257 T CA -0.008 62.146 62.100 0.091 0.000 1.090 257 T CB -0.524 68.379 68.868 0.059 0.000 1.112 257 T HN 0.090 nan 8.240 nan 0.000 0.779 258 L N 2.528 123.775 121.223 0.041 0.000 2.454 258 L HA 0.431 4.792 4.340 0.034 0.000 0.256 258 L C -1.529 175.340 176.870 -0.002 0.000 1.136 258 L CA -2.450 52.395 54.840 0.009 0.000 0.804 258 L CB -0.229 41.821 42.059 -0.016 0.000 1.181 258 L HN 0.232 nan 8.230 nan 0.000 0.469 259 P HA 0.057 nan 4.420 nan 0.000 0.286 259 P C -0.601 176.687 177.300 -0.021 0.000 1.278 259 P CA 0.095 63.184 63.100 -0.019 0.000 0.785 259 P CB 0.361 32.044 31.700 -0.028 0.000 1.269 260 N N -2.762 115.924 118.700 -0.024 0.000 2.082 260 N HA 0.139 4.900 4.740 0.034 0.000 0.228 260 N C -0.904 174.590 175.510 -0.027 0.000 1.341 260 N CA -0.068 52.965 53.050 -0.028 0.000 0.873 260 N CB 0.123 38.595 38.487 -0.025 0.000 1.137 260 N HN 0.196 nan 8.380 nan 0.000 0.505 261 N N 0.916 119.599 118.700 -0.027 0.000 2.258 261 N HA 0.347 5.108 4.740 0.034 0.000 0.299 261 N C -2.906 172.579 175.510 -0.042 0.000 1.047 261 N CA -1.199 51.836 53.050 -0.025 0.000 0.814 261 N CB 1.957 40.434 38.487 -0.017 0.000 1.413 261 N HN -0.167 nan 8.380 nan 0.000 0.478 262 P HA 0.014 nan 4.420 nan 0.000 0.253 262 P C 0.634 177.884 177.300 -0.083 0.000 1.170 262 P CA 0.209 63.255 63.100 -0.089 0.000 0.806 262 P CB 0.336 31.982 31.700 -0.089 0.000 0.775 263 K N 1.768 122.110 120.400 -0.097 0.000 2.589 263 K HA -0.077 4.263 4.320 0.034 0.000 0.195 263 K C 0.839 177.390 176.600 -0.082 0.000 1.040 263 K CA 0.595 56.833 56.287 -0.082 0.000 0.950 263 K CB -0.185 32.262 32.500 -0.088 0.000 0.781 263 K HN 0.458 nan 8.250 nan 0.000 0.486 264 L N 0.229 121.394 121.223 -0.096 0.000 2.544 264 L HA 0.269 4.630 4.340 0.034 0.000 0.256 264 L C 0.157 177.001 176.870 -0.043 0.000 1.097 264 L CA -0.848 53.943 54.840 -0.081 0.000 0.812 264 L CB 0.750 42.742 42.059 -0.112 0.000 1.440 264 L HN -0.204 nan 8.230 nan 0.000 0.496 265 K N 0.380 120.766 120.400 -0.024 0.000 2.397 265 K HA 0.489 4.830 4.320 0.034 0.000 0.253 265 K C -0.632 175.981 176.600 0.022 0.000 0.932 265 K CA -0.372 55.914 56.287 -0.000 0.000 0.795 265 K CB 1.583 34.083 32.500 -0.002 0.000 1.159 265 K HN 0.695 nan 8.250 nan 0.000 0.424 266 G N 2.179 111.002 108.800 0.040 0.000 2.636 266 G HA2 -0.203 3.777 3.960 0.034 0.000 0.261 266 G HA3 -0.203 3.777 3.960 0.034 0.000 0.261 266 G C -1.059 173.901 174.900 0.099 0.000 1.018 266 G CA -0.259 44.879 45.100 0.064 0.000 1.308 266 G HN 0.382 nan 8.290 nan 0.000 0.514 267 L N 2.181 123.481 121.223 0.128 0.000 2.409 267 L HA 1.074 5.435 4.340 0.034 0.000 0.262 267 L C -0.056 176.988 176.870 0.290 0.000 0.992 267 L CA -0.680 54.288 54.840 0.214 0.000 0.817 267 L CB 1.843 44.001 42.059 0.164 0.000 1.350 267 L HN 1.146 nan 8.230 nan 0.000 0.411 268 R N 1.804 122.554 120.500 0.417 0.000 2.829 268 R HA 0.427 4.788 4.340 0.034 0.000 0.283 268 R C -3.078 173.348 176.300 0.210 0.000 1.013 268 R CA -1.653 54.657 56.100 0.350 0.000 0.848 268 R CB 0.390 30.796 30.300 0.177 0.000 1.291 268 R HN 0.282 nan 8.270 nan 0.000 0.496 269 P HA 0.049 nan 4.420 nan 0.000 0.261 269 P C -0.228 177.041 177.300 -0.052 0.000 1.203 269 P CA 0.315 63.295 63.100 -0.199 0.000 0.767 269 P CB 0.337 31.900 31.700 -0.230 0.000 0.785 270 M N 2.117 121.705 119.600 -0.021 0.000 2.330 270 M HA -0.080 4.420 4.480 0.034 0.000 0.436 270 M C 1.186 177.490 176.300 0.006 0.000 1.536 270 M CA 0.817 56.134 55.300 0.028 0.000 0.842 270 M CB -0.758 31.861 32.600 0.032 0.000 2.060 270 M HN 0.378 nan 8.290 nan 0.000 0.511 271 T N 0.816 115.386 114.554 0.026 0.000 2.860 271 T HA 0.271 4.641 4.350 0.034 0.000 0.299 271 T C 1.435 176.146 174.700 0.018 0.000 1.045 271 T CA -0.358 61.752 62.100 0.016 0.000 1.071 271 T CB 1.370 70.254 68.868 0.026 0.000 0.985 271 T HN 0.789 nan 8.240 nan 0.000 0.537 272 G N 1.196 110.002 108.800 0.011 0.000 2.537 272 G HA2 -0.211 3.769 3.960 0.034 0.000 0.220 272 G HA3 -0.211 3.769 3.960 0.034 0.000 0.220 272 G C 1.288 176.204 174.900 0.027 0.000 1.111 272 G CA 1.049 46.160 45.100 0.018 0.000 0.748 272 G HN 0.978 nan 8.290 nan 0.000 0.564 273 K N -0.357 120.059 120.400 0.027 0.000 2.334 273 K HA 0.118 4.459 4.320 0.034 0.000 0.195 273 K C 1.185 177.803 176.600 0.030 0.000 1.045 273 K CA 0.629 56.933 56.287 0.028 0.000 1.004 273 K CB 0.128 32.644 32.500 0.027 0.000 0.837 273 K HN -0.046 nan 8.250 nan 0.000 0.510 274 D N 1.763 122.184 120.400 0.034 0.000 2.309 274 D HA -0.104 4.556 4.640 0.034 0.000 0.212 274 D C 1.751 178.061 176.300 0.017 0.000 0.968 274 D CA 0.580 54.601 54.000 0.036 0.000 0.882 274 D CB -0.119 40.713 40.800 0.054 0.000 0.918 274 D HN 0.045 nan 8.370 nan 0.000 0.503 275 V N 0.851 120.781 119.914 0.028 0.000 2.262 275 V HA -0.316 3.825 4.120 0.034 0.000 0.232 275 V C 2.492 178.545 176.094 -0.068 0.000 1.009 275 V CA 2.008 64.320 62.300 0.020 0.000 0.995 275 V CB -1.185 30.683 31.823 0.075 0.000 0.646 275 V HN 0.270 nan 8.190 nan 0.000 0.472 276 S N -0.588 115.094 115.700 -0.029 0.000 2.490 276 S HA -0.416 4.074 4.470 0.034 0.000 0.291 276 S C 1.941 176.498 174.600 -0.072 0.000 1.182 276 S CA 3.150 61.327 58.200 -0.037 0.000 1.215 276 S CB -1.055 62.149 63.200 0.007 0.000 1.176 276 S HN 0.744 nan 8.310 nan 0.000 0.440 277 T N 2.119 116.648 114.554 -0.043 0.000 2.564 277 T HA -0.210 4.161 4.350 0.034 0.000 0.264 277 T C 1.889 176.545 174.700 -0.073 0.000 1.100 277 T CA 2.922 65.005 62.100 -0.028 0.000 1.171 277 T CB -1.122 67.748 68.868 0.004 0.000 0.863 277 T HN 0.614 nan 8.240 nan 0.000 0.430 278 V N 0.485 120.310 119.914 -0.149 0.000 2.490 278 V HA -0.032 4.109 4.120 0.034 0.000 0.250 278 V C 2.354 178.185 176.094 -0.439 0.000 1.061 278 V CA 1.316 63.465 62.300 -0.252 0.000 1.064 278 V CB -1.087 30.483 31.823 -0.421 0.000 0.670 278 V HN 0.292 nan 8.190 nan 0.000 0.461 279 L N 1.783 122.689 121.223 -0.529 0.000 2.465 279 L HA 0.008 4.368 4.340 0.034 0.000 0.224 279 L C 2.347 179.056 176.870 -0.269 0.000 1.145 279 L CA 1.758 56.245 54.840 -0.587 0.000 0.834 279 L CB -0.329 41.472 42.059 -0.430 0.000 0.944 279 L HN 0.589 nan 8.230 nan 0.000 0.451 280 S N -2.033 113.598 115.700 -0.114 0.000 2.511 280 S HA 0.073 4.564 4.470 0.034 0.000 0.214 280 S C 1.480 176.122 174.600 0.069 0.000 0.997 280 S CA 0.325 58.543 58.200 0.031 0.000 0.908 280 S CB -0.171 63.052 63.200 0.038 0.000 0.803 280 S HN 0.440 nan 8.310 nan 0.000 0.504 281 L N -1.273 119.971 121.223 0.034 0.000 2.526 281 L HA 0.537 4.897 4.340 0.034 0.000 0.210 281 L C 2.000 178.945 176.870 0.125 0.000 1.048 281 L CA 0.072 54.974 54.840 0.104 0.000 0.852 281 L CB -0.917 41.212 42.059 0.116 0.000 1.128 281 L HN 0.163 nan 8.230 nan 0.000 0.482 282 L N 0.477 121.732 121.223 0.054 0.000 1.965 282 L HA -0.283 4.078 4.340 0.034 0.000 0.226 282 L C 2.573 179.579 176.870 0.226 0.000 1.083 282 L CA 2.280 57.194 54.840 0.123 0.000 0.790 282 L CB -1.319 40.638 42.059 -0.170 0.000 0.898 282 L HN 0.308 nan 8.230 nan 0.000 0.439 283 Y N 0.445 120.830 120.300 0.143 0.000 2.073 283 Y HA -0.389 4.181 4.550 0.034 0.000 0.270 283 Y C 2.838 178.795 175.900 0.095 0.000 1.226 283 Y CA 2.321 60.509 58.100 0.147 0.000 1.117 283 Y CB -1.093 37.434 38.460 0.111 0.000 0.939 283 Y HN 0.376 nan 8.280 nan 0.000 0.504 284 K N -0.971 119.570 120.400 0.235 0.000 1.991 284 K HA -0.288 4.052 4.320 0.034 0.000 0.212 284 K C 2.120 178.656 176.600 -0.108 0.000 1.049 284 K CA 1.837 58.165 56.287 0.068 0.000 0.932 284 K CB -0.813 31.739 32.500 0.087 0.000 0.717 284 K HN 0.350 nan 8.250 nan 0.000 0.441 285 Y N 1.662 121.798 120.300 -0.272 0.000 2.348 285 Y HA -0.273 4.298 4.550 0.034 0.000 0.285 285 Y C 1.838 177.578 175.900 -0.268 0.000 1.173 285 Y CA 1.785 59.599 58.100 -0.475 0.000 1.263 285 Y CB 0.034 38.326 38.460 -0.279 0.000 0.974 285 Y HN 0.279 nan 8.280 nan 0.000 0.547 286 Q N -1.122 118.602 119.800 -0.126 0.000 2.391 286 Q HA -0.081 4.279 4.340 0.034 0.000 0.211 286 Q C 1.881 177.671 176.000 -0.349 0.000 0.908 286 Q CA 0.551 56.309 55.803 -0.076 0.000 0.920 286 Q CB 0.184 29.232 28.738 0.515 0.000 1.056 286 Q HN 0.376 nan 8.270 nan 0.000 0.523 287 E N 2.563 122.637 120.200 -0.209 0.000 2.170 287 E HA -0.330 4.040 4.350 0.034 0.000 0.229 287 E C 1.770 178.223 176.600 -0.244 0.000 1.074 287 E CA 2.666 58.971 56.400 -0.158 0.000 0.930 287 E CB -0.298 29.326 29.700 -0.128 0.000 0.806 287 E HN 0.327 nan 8.360 nan 0.000 0.478 288 R N 0.691 120.924 120.500 -0.445 0.000 2.165 288 R HA -0.221 4.139 4.340 0.034 0.000 0.254 288 R C 1.072 177.232 176.300 -0.232 0.000 1.153 288 R CA 1.502 57.371 56.100 -0.384 0.000 0.971 288 R CB -2.148 27.832 30.300 -0.533 0.000 0.878 288 R HN 0.336 nan 8.270 nan 0.000 0.449 289 F N 2.798 122.717 119.950 -0.053 0.000 2.602 289 F HA -0.041 4.507 4.527 0.034 0.000 0.367 289 F C 1.356 177.147 175.800 -0.015 0.000 1.126 289 F CA -0.343 57.632 58.000 -0.041 0.000 1.321 289 F CB 0.410 39.390 39.000 -0.033 0.000 1.094 289 F HN 0.026 nan 8.300 nan 0.000 0.594 290 D N 2.153 122.658 120.400 0.175 0.000 2.347 290 D HA 0.062 4.723 4.640 0.034 0.000 0.213 290 D C 0.306 176.677 176.300 0.117 0.000 0.985 290 D CA 0.975 55.035 54.000 0.100 0.000 0.879 290 D CB 0.672 41.484 40.800 0.019 0.000 0.919 290 D HN 0.357 nan 8.370 nan 0.000 0.526 291 I N 1.243 121.905 120.570 0.154 0.000 2.571 291 I HA 0.171 4.361 4.170 0.034 0.000 0.286 291 I C -0.977 175.265 176.117 0.208 0.000 1.134 291 I CA -0.708 60.703 61.300 0.185 0.000 1.052 291 I CB 1.506 39.615 38.000 0.181 0.000 1.237 291 I HN -0.251 nan 8.210 nan 0.000 0.435 292 V N 2.932 123.005 119.914 0.265 0.000 3.145 292 V HA 0.636 4.777 4.120 0.034 0.000 0.311 292 V C -0.978 175.343 176.094 0.378 0.000 1.238 292 V CA -0.685 61.807 62.300 0.320 0.000 1.066 292 V CB 1.776 33.832 31.823 0.389 0.000 1.144 292 V HN 0.782 nan 8.190 nan 0.000 0.465 293 Q N -0.095 120.009 119.800 0.507 0.000 2.333 293 Q HA 0.638 4.998 4.340 0.034 0.000 0.267 293 Q C -1.432 174.984 176.000 0.693 0.000 1.012 293 Q CA -0.717 55.383 55.803 0.495 0.000 0.824 293 Q CB 1.921 30.966 28.738 0.512 0.000 1.290 293 Q HN 0.797 nan 8.270 nan 0.000 0.449 294 L N 5.142 126.674 121.223 0.514 0.000 2.701 294 L HA 0.345 4.706 4.340 0.034 0.000 0.237 294 L C -0.923 176.296 176.870 0.582 0.000 1.204 294 L CA -0.102 55.144 54.840 0.676 0.000 1.109 294 L CB -0.257 42.011 42.059 0.349 0.000 1.409 294 L HN 0.622 nan 8.230 nan 0.000 0.428 295 F N 0.013 120.203 119.950 0.401 0.000 2.364 295 F HA 0.216 4.764 4.527 0.036 0.000 0.277 295 F C 1.359 177.338 175.800 0.298 0.000 1.218 295 F CA 0.378 58.582 58.000 0.340 0.000 1.302 295 F CB -0.173 39.049 39.000 0.370 0.000 1.443 295 F HN 0.349 nan 8.300 nan 0.000 0.498 296 T N -3.841 111.016 114.554 0.504 0.000 3.097 296 T HA 0.248 4.618 4.350 0.034 0.000 0.332 296 T C 0.191 175.071 174.700 0.301 0.000 1.269 296 T CA -0.838 61.454 62.100 0.319 0.000 1.076 296 T CB 1.439 70.451 68.868 0.241 0.000 1.209 296 T HN 0.576 nan 8.240 nan 0.000 0.474 297 E N 1.108 121.431 120.200 0.206 0.000 2.164 297 E HA -0.320 4.050 4.350 0.034 0.000 0.206 297 E C 1.547 178.270 176.600 0.205 0.000 1.032 297 E CA 2.221 58.729 56.400 0.180 0.000 0.832 297 E CB 0.018 29.786 29.700 0.112 0.000 0.742 297 E HN 0.893 nan 8.360 nan 0.000 0.460 298 E N 0.097 120.398 120.200 0.167 0.000 2.268 298 E HA -0.187 4.184 4.350 0.034 0.000 0.195 298 E C 1.588 178.271 176.600 0.138 0.000 0.995 298 E CA 0.890 57.365 56.400 0.126 0.000 0.836 298 E CB 0.199 29.946 29.700 0.078 0.000 0.763 298 E HN 0.313 nan 8.360 nan 0.000 0.491 299 E N -0.662 119.686 120.200 0.247 0.000 2.132 299 E HA -0.047 4.324 4.350 0.034 0.000 0.193 299 E C 1.642 178.590 176.600 0.580 0.000 0.951 299 E CA 0.228 56.819 56.400 0.317 0.000 0.843 299 E CB -0.124 29.809 29.700 0.389 0.000 0.807 299 E HN 0.196 nan 8.360 nan 0.000 0.467 300 F N 2.736 123.011 119.950 0.541 0.000 2.134 300 F HA -0.144 4.403 4.527 0.034 0.000 0.299 300 F C 2.273 178.208 175.800 0.225 0.000 1.097 300 F CA 1.469 59.700 58.000 0.385 0.000 1.264 300 F CB 0.104 39.048 39.000 -0.093 0.000 1.001 300 F HN -0.199 nan 8.300 nan 0.000 0.479 301 K N -0.693 119.897 120.400 0.316 0.000 2.034 301 K HA -0.330 4.011 4.320 0.034 0.000 0.214 301 K C 2.065 178.735 176.600 0.117 0.000 1.051 301 K CA 2.194 58.587 56.287 0.177 0.000 0.931 301 K CB -0.586 32.013 32.500 0.165 0.000 0.715 301 K HN 0.336 nan 8.250 nan 0.000 0.446 302 H N -0.621 118.467 119.070 0.030 0.000 2.280 302 H HA -0.171 4.406 4.556 0.035 0.000 0.294 302 H C 1.548 176.985 175.328 0.181 0.000 1.064 302 H CA 2.688 58.730 56.048 -0.010 0.000 1.208 302 H CB -0.637 28.986 29.762 -0.232 0.000 1.365 302 H HN 0.336 nan 8.280 nan 0.000 0.511 303 W N -0.467 121.139 121.300 0.510 0.000 2.596 303 W HA -0.206 4.474 4.660 0.033 0.000 0.255 303 W C 1.779 178.461 176.519 0.271 0.000 1.232 303 W CA -0.063 57.644 57.345 0.604 0.000 1.230 303 W CB -0.049 29.732 29.460 0.534 0.000 1.141 303 W HN 0.293 nan 8.180 nan 0.000 0.628 304 M N -1.569 118.081 119.600 0.083 0.000 2.557 304 M HA 0.097 4.598 4.480 0.034 0.000 0.262 304 M C 1.776 177.916 176.300 -0.267 0.000 1.168 304 M CA 1.222 56.426 55.300 -0.160 0.000 1.194 304 M CB -1.127 31.303 32.600 -0.284 0.000 1.311 304 M HN 0.031 nan 8.290 nan 0.000 0.489 305 L N -1.456 119.597 121.223 -0.283 0.000 2.327 305 L HA 0.553 4.913 4.340 0.034 0.000 0.192 305 L C 1.173 177.712 176.870 -0.553 0.000 1.158 305 L CA 0.417 55.038 54.840 -0.364 0.000 0.813 305 L CB -0.742 41.169 42.059 -0.245 0.000 1.021 305 L HN 0.356 nan 8.230 nan 0.000 0.481 306 G N -2.559 105.919 108.800 -0.538 0.000 2.321 306 G HA2 0.048 4.028 3.960 0.034 0.000 0.296 306 G HA3 0.048 4.028 3.960 0.034 0.000 0.296 306 G C -0.316 174.340 174.900 -0.407 0.000 1.287 306 G CA -0.115 44.608 45.100 -0.628 0.000 0.846 306 G HN 0.287 nan 8.290 nan 0.000 0.508 307 H N -0.342 118.535 119.070 -0.321 0.000 2.489 307 H HA -0.053 4.524 4.556 0.035 0.000 0.295 307 H C -0.169 175.101 175.328 -0.095 0.000 1.082 307 H CA 1.583 57.524 56.048 -0.179 0.000 1.295 307 H CB 0.332 30.064 29.762 -0.049 0.000 1.380 307 H HN 0.304 nan 8.280 nan 0.000 0.548 308 D N -0.557 119.721 120.400 -0.204 0.000 2.350 308 D HA 0.009 4.669 4.640 0.034 0.000 0.245 308 D C 0.921 177.128 176.300 -0.156 0.000 1.036 308 D CA -0.375 53.498 54.000 -0.212 0.000 0.848 308 D CB 1.694 42.382 40.800 -0.187 0.000 1.307 308 D HN 0.416 nan 8.370 nan 0.000 0.469 309 E N 2.572 122.706 120.200 -0.110 0.000 2.028 309 E HA -0.122 4.248 4.350 0.034 0.000 0.191 309 E C -0.004 176.540 176.600 -0.093 0.000 0.988 309 E CA 0.999 57.350 56.400 -0.083 0.000 0.799 309 E CB -0.193 29.482 29.700 -0.043 0.000 0.755 309 E HN 0.170 nan 8.360 nan 0.000 0.447 310 N N 0.134 118.784 118.700 -0.083 0.000 2.699 310 N HA 0.325 5.086 4.740 0.034 0.000 0.232 310 N C -1.537 173.924 175.510 -0.082 0.000 1.027 310 N CA 0.279 53.284 53.050 -0.076 0.000 0.920 310 N CB 1.267 39.722 38.487 -0.053 0.000 1.148 310 N HN 0.409 nan 8.380 nan 0.000 0.509 311 S N 1.105 116.746 115.700 -0.098 0.000 3.178 311 S HA 0.483 4.974 4.470 0.034 0.000 0.300 311 S C -1.874 172.658 174.600 -0.113 0.000 1.242 311 S CA -0.855 57.288 58.200 -0.095 0.000 1.291 311 S CB 1.330 64.471 63.200 -0.099 0.000 1.484 311 S HN 0.178 nan 8.310 nan 0.000 0.468 312 D N 0.074 120.404 120.400 -0.115 0.000 2.633 312 D HA 0.554 5.215 4.640 0.034 0.000 0.198 312 D C -1.591 174.633 176.300 -0.126 0.000 1.273 312 D CA 0.102 54.023 54.000 -0.133 0.000 0.830 312 D CB 1.896 42.639 40.800 -0.095 0.000 1.771 312 D HN 0.829 nan 8.370 nan 0.000 0.547 313 S N 1.585 117.178 115.700 -0.178 0.000 2.513 313 S HA 0.498 4.988 4.470 0.034 0.000 0.299 313 S C -0.133 174.350 174.600 -0.194 0.000 1.087 313 S CA -1.156 56.950 58.200 -0.156 0.000 1.012 313 S CB 1.318 64.418 63.200 -0.165 0.000 1.044 313 S HN 0.372 nan 8.310 nan 0.000 0.485 314 N N 2.420 121.034 118.700 -0.142 0.000 2.819 314 N HA 0.157 4.917 4.740 0.034 0.000 0.284 314 N C 0.635 176.036 175.510 -0.182 0.000 1.196 314 N CA -0.144 52.798 53.050 -0.180 0.000 1.114 314 N CB -0.215 38.203 38.487 -0.115 0.000 1.437 314 N HN 0.757 nan 8.380 nan 0.000 0.518 315 V N -1.793 117.964 119.914 -0.260 0.000 6.181 315 V HA 0.338 4.478 4.120 0.034 0.000 0.061 315 V C 0.416 176.310 176.094 -0.333 0.000 0.822 315 V CA -0.599 61.580 62.300 -0.202 0.000 1.169 315 V CB 0.132 31.893 31.823 -0.102 0.000 2.179 315 V HN 0.056 nan 8.190 nan 0.000 0.497 316 V N 2.955 122.548 119.914 -0.535 0.000 2.740 316 V HA 0.463 4.603 4.120 0.034 0.000 0.303 316 V C -0.618 175.083 176.094 -0.656 0.000 1.054 316 V CA 0.260 62.206 62.300 -0.590 0.000 1.106 316 V CB 0.646 32.007 31.823 -0.770 0.000 0.957 316 V HN 0.786 nan 8.190 nan 0.000 0.486 317 K N 4.582 124.498 120.400 -0.806 0.000 2.507 317 K HA 0.597 4.938 4.320 0.034 0.000 0.251 317 K C -1.318 174.913 176.600 -0.614 0.000 0.943 317 K CA -0.361 55.412 56.287 -0.858 0.000 0.794 317 K CB 2.000 33.702 32.500 -1.330 0.000 1.188 317 K HN 0.637 nan 8.250 nan 0.000 0.428 318 S N 2.320 117.744 115.700 -0.459 0.000 2.689 318 S HA 0.490 4.980 4.470 0.034 0.000 0.274 318 S C -1.064 173.375 174.600 -0.269 0.000 1.176 318 S CA -0.710 57.330 58.200 -0.266 0.000 1.014 318 S CB 0.487 63.604 63.200 -0.137 0.000 1.071 318 S HN 0.412 nan 8.310 nan 0.000 0.478 319 Y N 1.234 121.378 120.300 -0.260 0.000 2.771 319 Y HA 0.785 5.355 4.550 0.034 0.000 0.359 319 Y C 0.458 176.458 175.900 0.167 0.000 1.247 319 Y CA -0.962 57.137 58.100 -0.002 0.000 1.324 319 Y CB 0.503 39.052 38.460 0.148 0.000 1.539 319 Y HN 0.471 nan 8.280 nan 0.000 0.698 320 V N -1.933 118.249 119.914 0.446 0.000 2.789 320 V HA 0.494 4.635 4.120 0.034 0.000 0.300 320 V C -1.570 174.697 176.094 0.289 0.000 1.184 320 V CA -1.074 61.428 62.300 0.338 0.000 0.930 320 V CB 0.782 32.733 31.823 0.213 0.000 1.041 320 V HN 0.381 nan 8.190 nan 0.000 0.430 321 V N 4.454 124.518 119.914 0.249 0.000 2.334 321 V HA 0.396 4.536 4.120 0.034 0.000 0.267 321 V C 0.437 176.600 176.094 0.115 0.000 1.040 321 V CA -0.148 62.248 62.300 0.159 0.000 0.866 321 V CB 0.952 32.840 31.823 0.109 0.000 1.019 321 V HN 1.107 nan 8.190 nan 0.000 0.468 322 E N 4.489 124.747 120.200 0.097 0.000 2.081 322 E HA 0.309 4.679 4.350 0.034 0.000 0.281 322 E C -0.072 176.558 176.600 0.051 0.000 0.986 322 E CA -0.674 55.770 56.400 0.073 0.000 0.796 322 E CB 1.073 30.815 29.700 0.071 0.000 1.085 322 E HN 0.777 nan 8.360 nan 0.000 0.398 323 D N 3.479 123.902 120.400 0.040 0.000 2.325 323 D HA -0.136 4.525 4.640 0.034 0.000 0.237 323 D C 0.148 176.461 176.300 0.022 0.000 1.328 323 D CA -0.141 53.874 54.000 0.024 0.000 0.918 323 D CB 0.771 41.581 40.800 0.017 0.000 1.156 323 D HN 0.435 nan 8.370 nan 0.000 0.485 324 E N -0.223 119.986 120.200 0.014 0.000 2.396 324 E HA -0.132 4.239 4.350 0.034 0.000 0.200 324 E C 1.050 177.659 176.600 0.015 0.000 1.023 324 E CA 1.044 57.451 56.400 0.013 0.000 0.857 324 E CB -0.088 29.616 29.700 0.007 0.000 0.775 324 E HN 0.382 nan 8.360 nan 0.000 0.525 325 N N -0.883 117.826 118.700 0.016 0.000 2.591 325 N HA 0.129 4.890 4.740 0.034 0.000 0.200 325 N C 0.807 176.330 175.510 0.021 0.000 1.040 325 N CA 1.129 54.189 53.050 0.016 0.000 0.911 325 N CB 0.740 39.235 38.487 0.013 0.000 1.259 325 N HN 0.203 nan 8.380 nan 0.000 0.438 326 G N 0.982 109.797 108.800 0.026 0.000 2.467 326 G HA2 0.068 4.048 3.960 0.034 0.000 0.226 326 G HA3 0.068 4.048 3.960 0.034 0.000 0.226 326 G C -1.244 173.676 174.900 0.034 0.000 1.162 326 G CA -0.607 44.511 45.100 0.031 0.000 0.838 326 G HN 0.085 nan 8.290 nan 0.000 0.498 327 I N 1.321 121.912 120.570 0.037 0.000 2.517 327 I HA 0.357 4.548 4.170 0.034 0.000 0.280 327 I C 0.627 176.775 176.117 0.051 0.000 1.061 327 I CA -0.773 60.550 61.300 0.040 0.000 1.091 327 I CB 1.506 39.525 38.000 0.031 0.000 1.205 327 I HN 0.224 nan 8.210 nan 0.000 0.459 328 I N 5.841 126.449 120.570 0.062 0.000 2.828 328 I HA -0.050 4.140 4.170 0.034 0.000 0.292 328 I C 0.311 176.481 176.117 0.088 0.000 1.206 328 I CA 1.175 62.526 61.300 0.085 0.000 1.420 328 I CB 0.098 38.150 38.000 0.088 0.000 1.368 328 I HN 0.716 nan 8.210 nan 0.000 0.556 329 T N 1.687 116.299 114.554 0.096 0.000 3.502 329 T HA 0.210 4.580 4.350 0.034 0.000 0.310 329 T C -0.796 173.948 174.700 0.073 0.000 0.902 329 T CA -0.518 61.633 62.100 0.085 0.000 0.964 329 T CB 0.038 68.936 68.868 0.049 0.000 1.200 329 T HN 0.558 nan 8.240 nan 0.000 0.599 330 D N 1.161 121.631 120.400 0.116 0.000 2.966 330 D HA 0.560 5.221 4.640 0.034 0.000 0.222 330 D C -1.133 175.319 176.300 0.254 0.000 1.292 330 D CA -0.698 53.349 54.000 0.079 0.000 0.907 330 D CB 1.792 42.598 40.800 0.010 0.000 1.621 330 D HN 0.312 nan 8.370 nan 0.000 0.557 331 Y N 0.013 120.460 120.300 0.244 0.000 2.744 331 Y HA 0.831 5.402 4.550 0.034 0.000 0.330 331 Y C -1.967 174.352 175.900 0.697 0.000 1.263 331 Y CA -1.839 56.546 58.100 0.476 0.000 1.065 331 Y CB 1.289 39.954 38.460 0.343 0.000 1.306 331 Y HN 0.377 nan 8.280 nan 0.000 0.459 332 F N 0.182 120.477 119.950 0.575 0.000 2.683 332 F HA 0.663 5.211 4.527 0.034 0.000 0.333 332 F C -1.452 174.799 175.800 0.750 0.000 1.160 332 F CA -0.890 57.434 58.000 0.540 0.000 1.099 332 F CB 1.106 40.312 39.000 0.344 0.000 1.344 332 F HN 0.733 nan 8.300 nan 0.000 0.534 333 S N 2.611 118.780 115.700 0.782 0.000 2.578 333 S HA 0.933 5.424 4.470 0.034 0.000 0.301 333 S C -1.313 173.677 174.600 0.650 0.000 1.091 333 S CA -0.790 57.737 58.200 0.544 0.000 1.032 333 S CB 2.000 65.555 63.200 0.591 0.000 1.064 333 S HN 1.345 nan 8.310 nan 0.000 0.508 334 Y N -1.447 118.903 120.300 0.082 0.000 2.393 334 Y HA 0.557 5.127 4.550 0.034 0.000 0.320 334 Y C -1.445 174.338 175.900 -0.195 0.000 1.241 334 Y CA -1.763 56.316 58.100 -0.034 0.000 1.122 334 Y CB -0.135 38.478 38.460 0.255 0.000 1.322 334 Y HN 0.834 nan 8.280 nan 0.000 0.441 335 Y N 2.106 122.322 120.300 -0.141 0.000 2.376 335 Y HA 0.896 5.467 4.550 0.035 0.000 0.325 335 Y C -1.380 174.502 175.900 -0.029 0.000 1.199 335 Y CA -2.167 55.847 58.100 -0.143 0.000 1.206 335 Y CB 1.164 39.676 38.460 0.087 0.000 1.229 335 Y HN 0.749 nan 8.280 nan 0.000 0.480 336 L N 3.712 125.003 121.223 0.113 0.000 2.354 336 L HA 0.738 5.098 4.340 0.034 0.000 0.264 336 L C -1.571 175.297 176.870 -0.003 0.000 1.008 336 L CA -1.315 53.529 54.840 0.008 0.000 0.819 336 L CB 2.287 44.225 42.059 -0.202 0.000 1.339 336 L HN 0.805 nan 8.230 nan 0.000 0.420 337 L N 1.185 122.408 121.223 0.000 0.000 3.586 337 L HA 0.420 4.780 4.340 0.034 0.000 0.267 337 L C -2.940 173.960 176.870 0.049 0.000 0.980 337 L CA -1.163 53.636 54.840 -0.068 0.000 1.199 337 L CB 0.505 42.393 42.059 -0.285 0.000 1.946 337 L HN 0.182 nan 8.230 nan 0.000 0.595 338 P HA 0.216 nan 4.420 nan 0.000 0.267 338 P C -0.763 176.592 177.300 0.092 0.000 1.200 338 P CA 0.403 63.545 63.100 0.071 0.000 0.772 338 P CB 0.729 32.428 31.700 -0.001 0.000 0.855 339 F N -0.011 119.772 119.950 -0.279 0.000 2.809 339 F HA 0.620 5.168 4.527 0.034 0.000 0.347 339 F C 0.900 176.567 175.800 -0.222 0.000 1.306 339 F CA -0.150 57.635 58.000 -0.358 0.000 1.084 339 F CB -0.018 38.622 39.000 -0.600 0.000 1.761 339 F HN 0.322 nan 8.300 nan 0.000 0.485 340 T N -2.059 112.515 114.554 0.032 0.000 3.393 340 T HA 0.385 4.756 4.350 0.034 0.000 0.359 340 T C -1.014 173.823 174.700 0.228 0.000 1.380 340 T CA -0.702 61.442 62.100 0.074 0.000 1.132 340 T CB 0.741 69.629 68.868 0.034 0.000 1.284 340 T HN 0.221 nan 8.240 nan 0.000 0.477 341 V N 3.697 123.743 119.914 0.219 0.000 3.272 341 V HA 0.242 4.383 4.120 0.034 0.000 0.361 341 V C 1.623 177.729 176.094 0.019 0.000 1.288 341 V CA -0.151 62.273 62.300 0.206 0.000 1.315 341 V CB -2.373 29.499 31.823 0.081 0.000 1.235 341 V HN 1.013 nan 8.190 nan 0.000 0.465 342 L N -0.362 120.906 121.223 0.077 0.000 5.323 342 L HA -0.287 4.073 4.340 0.034 0.000 0.053 342 L C 0.573 177.451 176.870 0.013 0.000 3.097 342 L CA 2.011 56.873 54.840 0.037 0.000 1.447 342 L CB -1.084 40.976 42.059 0.002 0.000 2.992 342 L HN 0.642 nan 8.230 nan 0.000 0.968 343 D N 1.586 121.975 120.400 -0.020 0.000 2.411 343 D HA 0.235 4.895 4.640 0.034 0.000 0.225 343 D C -0.546 175.724 176.300 -0.049 0.000 1.156 343 D CA -0.050 53.936 54.000 -0.024 0.000 0.874 343 D CB 0.826 41.612 40.800 -0.023 0.000 1.034 343 D HN 0.453 nan 8.370 nan 0.000 0.502 344 N N 0.812 119.484 118.700 -0.048 0.000 2.284 344 N HA 0.345 5.105 4.740 0.034 0.000 0.300 344 N C 0.716 176.161 175.510 -0.109 0.000 1.047 344 N CA -0.724 52.274 53.050 -0.086 0.000 0.821 344 N CB 1.801 40.231 38.487 -0.095 0.000 1.337 344 N HN 0.301 nan 8.380 nan 0.000 0.482 345 A N 2.433 125.179 122.820 -0.123 0.000 2.076 345 A HA -0.209 4.132 4.320 0.034 0.000 0.220 345 A C 1.690 179.171 177.584 -0.172 0.000 1.160 345 A CA 1.483 53.449 52.037 -0.118 0.000 0.653 345 A CB -0.285 18.655 19.000 -0.099 0.000 0.801 345 A HN 0.894 nan 8.150 nan 0.000 0.455 346 Q N -3.038 116.568 119.800 -0.324 0.000 2.532 346 Q HA 0.192 4.552 4.340 0.034 0.000 0.247 346 Q C 0.951 176.610 176.000 -0.569 0.000 0.872 346 Q CA 0.510 55.981 55.803 -0.554 0.000 0.963 346 Q CB 0.173 28.368 28.738 -0.904 0.000 1.159 346 Q HN 0.732 nan 8.270 nan 0.000 0.598 347 H N 0.171 119.231 119.070 -0.015 0.000 4.960 347 H HA 0.313 4.890 4.556 0.034 0.000 0.292 347 H C -0.331 174.998 175.328 0.001 0.000 1.262 347 H CA 0.526 56.571 56.048 -0.006 0.000 0.299 347 H CB 0.394 30.149 29.762 -0.012 0.000 1.459 347 H HN 0.266 nan 8.280 nan 0.000 0.506 348 D N -1.175 119.337 120.400 0.188 0.000 2.425 348 D HA -0.075 4.585 4.640 0.034 0.000 0.724 348 D C 0.103 176.456 176.300 0.088 0.000 0.518 348 D CA -0.127 53.933 54.000 0.101 0.000 1.232 348 D CB 0.063 40.915 40.800 0.087 0.000 1.282 348 D HN 0.331 nan 8.370 nan 0.000 0.336 349 E N 0.628 120.880 120.200 0.087 0.000 2.229 349 E HA 0.475 4.845 4.350 0.034 0.000 0.283 349 E C -1.252 175.340 176.600 -0.013 0.000 1.030 349 E CA -0.687 55.729 56.400 0.027 0.000 0.836 349 E CB 0.825 30.529 29.700 0.006 0.000 1.068 349 E HN 0.140 nan 8.360 nan 0.000 0.401 350 L N 4.959 126.150 121.223 -0.054 0.000 2.529 350 L HA 0.360 4.720 4.340 0.034 0.000 0.260 350 L C 0.119 176.879 176.870 -0.184 0.000 0.997 350 L CA -0.135 54.623 54.840 -0.136 0.000 0.885 350 L CB 1.420 43.353 42.059 -0.210 0.000 1.185 350 L HN 0.696 nan 8.230 nan 0.000 0.442 351 G N 4.260 112.971 108.800 -0.148 0.000 2.707 351 G HA2 0.292 4.273 3.960 0.034 0.000 0.231 351 G HA3 0.292 4.273 3.960 0.034 0.000 0.231 351 G C -0.275 174.438 174.900 -0.312 0.000 1.246 351 G CA 0.032 45.038 45.100 -0.158 0.000 0.852 351 G HN 0.546 nan 8.290 nan 0.000 0.584 352 I N -0.011 120.360 120.570 -0.332 0.000 2.842 352 I HA 0.566 4.756 4.170 0.034 0.000 0.297 352 I C 0.045 175.834 176.117 -0.547 0.000 1.380 352 I CA -0.816 60.116 61.300 -0.613 0.000 1.018 352 I CB 2.157 39.429 38.000 -1.214 0.000 1.311 352 I HN 0.810 nan 8.210 nan 0.000 0.439 353 A N 4.264 126.537 122.820 -0.911 0.000 2.524 353 A HA 0.971 5.312 4.320 0.034 0.000 0.286 353 A C -2.114 174.779 177.584 -1.151 0.000 1.203 353 A CA -0.413 51.048 52.037 -0.961 0.000 0.736 353 A CB 1.961 20.072 19.000 -1.482 0.000 1.322 353 A HN 0.605 nan 8.150 nan 0.000 0.424 354 Y N -1.441 118.683 120.300 -0.294 0.000 2.609 354 Y HA 0.522 5.093 4.550 0.035 0.000 0.336 354 Y C -0.225 175.882 175.900 0.346 0.000 1.129 354 Y CA -0.768 57.376 58.100 0.073 0.000 1.040 354 Y CB 1.196 39.508 38.460 -0.247 0.000 1.310 354 Y HN 0.602 nan 8.280 nan 0.000 0.460 355 L N 0.780 122.316 121.223 0.522 0.000 2.464 355 L HA 0.270 4.630 4.340 0.034 0.000 0.224 355 L C 0.068 177.238 176.870 0.499 0.000 1.219 355 L CA 0.909 55.986 54.840 0.395 0.000 0.831 355 L CB -0.073 42.096 42.059 0.182 0.000 1.284 355 L HN 0.755 nan 8.230 nan 0.000 0.522 356 F N -2.740 117.308 119.950 0.164 0.000 1.946 356 F HA 0.294 4.842 4.527 0.034 0.000 0.228 356 F C -1.072 174.815 175.800 0.145 0.000 1.291 356 F CA -0.741 57.437 58.000 0.297 0.000 1.163 356 F CB 0.126 39.434 39.000 0.513 0.000 2.105 356 F HN 0.124 nan 8.300 nan 0.000 0.103 357 Y N 1.064 121.569 120.300 0.342 0.000 2.587 357 Y HA 0.562 5.132 4.550 0.034 0.000 0.337 357 Y C -0.897 175.290 175.900 0.478 0.000 1.065 357 Y CA -1.098 57.208 58.100 0.344 0.000 1.126 357 Y CB 1.258 40.028 38.460 0.516 0.000 1.279 357 Y HN 0.280 nan 8.280 nan 0.000 0.489 358 Y N -1.233 119.278 120.300 0.352 0.000 2.719 358 Y HA 0.622 5.192 4.550 0.034 0.000 0.272 358 Y C -0.995 174.413 175.900 -0.820 0.000 1.057 358 Y CA -1.281 56.545 58.100 -0.455 0.000 1.319 358 Y CB -0.344 38.063 38.460 -0.088 0.000 1.135 358 Y HN 0.667 nan 8.280 nan 0.000 0.533 359 A N 1.977 124.363 122.820 -0.722 0.000 2.906 359 A HA 0.356 4.697 4.320 0.034 0.000 0.289 359 A C 0.192 177.325 177.584 -0.751 0.000 1.675 359 A CA 0.197 51.755 52.037 -0.798 0.000 1.372 359 A CB 0.103 19.209 19.000 0.177 0.000 1.091 359 A HN 0.529 nan 8.150 nan 0.000 0.579 360 S N 1.804 116.870 115.700 -1.058 0.000 2.433 360 S HA 0.211 4.701 4.470 0.034 0.000 0.310 360 S C 1.255 175.762 174.600 -0.154 0.000 1.097 360 S CA -0.217 57.703 58.200 -0.467 0.000 1.103 360 S CB 0.428 63.368 63.200 -0.434 0.000 0.992 360 S HN 0.771 nan 8.310 nan 0.000 0.469 361 D N 3.286 123.694 120.400 0.013 0.000 2.369 361 D HA -0.159 4.502 4.640 0.034 0.000 0.213 361 D C 1.105 177.337 176.300 -0.114 0.000 0.982 361 D CA 0.742 54.774 54.000 0.054 0.000 0.931 361 D CB -0.168 40.600 40.800 -0.054 0.000 0.889 361 D HN 0.442 nan 8.370 nan 0.000 0.487 362 S N -0.366 115.263 115.700 -0.119 0.000 2.889 362 S HA -0.072 4.419 4.470 0.034 0.000 0.235 362 S C 0.955 175.324 174.600 -0.385 0.000 0.978 362 S CA -0.019 58.066 58.200 -0.193 0.000 1.010 362 S CB -1.180 61.940 63.200 -0.134 0.000 0.799 362 S HN 0.505 nan 8.310 nan 0.000 0.534 363 F N -1.136 118.540 119.950 -0.457 0.000 2.721 363 F HA 0.563 5.111 4.527 0.035 0.000 0.301 363 F C 1.437 177.137 175.800 -0.167 0.000 1.096 363 F CA -0.495 57.190 58.000 -0.526 0.000 1.308 363 F CB -0.067 38.718 39.000 -0.359 0.000 1.086 363 F HN 0.046 nan 8.300 nan 0.000 0.587 364 E N 1.697 121.502 120.200 -0.658 0.000 2.022 364 E HA 0.081 4.452 4.350 0.034 0.000 0.193 364 E C 0.623 177.110 176.600 -0.188 0.000 0.969 364 E CA 0.782 56.894 56.400 -0.479 0.000 0.834 364 E CB -0.096 29.302 29.700 -0.503 0.000 0.798 364 E HN 0.214 nan 8.360 nan 0.000 0.467 365 K N 1.483 121.794 120.400 -0.148 0.000 2.230 365 K HA 0.049 4.390 4.320 0.034 0.000 0.253 365 K C -1.893 174.710 176.600 0.005 0.000 1.008 365 K CA -0.851 55.400 56.287 -0.061 0.000 0.910 365 K CB -0.091 32.375 32.500 -0.057 0.000 0.994 365 K HN 0.132 nan 8.250 nan 0.000 0.495 366 P HA -0.067 nan 4.420 nan 0.000 0.251 366 P C -0.579 176.773 177.300 0.086 0.000 1.251 366 P CA 0.759 63.898 63.100 0.065 0.000 0.763 366 P CB -0.323 31.399 31.700 0.038 0.000 1.067 367 N N -1.836 116.911 118.700 0.079 0.000 2.376 367 N HA -0.037 4.724 4.740 0.034 0.000 0.249 367 N C 1.232 176.839 175.510 0.161 0.000 1.140 367 N CA -0.931 52.171 53.050 0.086 0.000 0.870 367 N CB -1.234 37.273 38.487 0.034 0.000 1.124 367 N HN 0.129 nan 8.380 nan 0.000 0.505 368 Y N 1.293 121.639 120.300 0.076 0.000 2.069 368 Y HA -0.349 4.222 4.550 0.034 0.000 0.278 368 Y C 2.321 178.304 175.900 0.138 0.000 1.175 368 Y CA 1.284 59.469 58.100 0.141 0.000 1.134 368 Y CB 0.128 38.739 38.460 0.252 0.000 0.965 368 Y HN 0.085 nan 8.280 nan 0.000 0.498 369 K N 1.204 121.826 120.400 0.370 0.000 2.097 369 K HA -0.228 4.113 4.320 0.034 0.000 0.206 369 K C 1.928 178.615 176.600 0.144 0.000 1.049 369 K CA 1.677 58.114 56.287 0.251 0.000 0.933 369 K CB -0.289 32.301 32.500 0.150 0.000 0.717 369 K HN 0.221 nan 8.250 nan 0.000 0.442 370 K N 1.393 121.857 120.400 0.106 0.000 1.977 370 K HA -0.209 4.131 4.320 0.034 0.000 0.218 370 K C 2.232 178.833 176.600 0.003 0.000 1.051 370 K CA 2.075 58.387 56.287 0.042 0.000 0.953 370 K CB -0.512 32.007 32.500 0.031 0.000 0.727 370 K HN -0.022 nan 8.250 nan 0.000 0.445 371 R N 0.519 121.018 120.500 -0.003 0.000 2.096 371 R HA -0.116 4.245 4.340 0.034 0.000 0.240 371 R C 2.214 178.455 176.300 -0.099 0.000 1.139 371 R CA 1.782 57.849 56.100 -0.056 0.000 0.952 371 R CB -1.250 29.010 30.300 -0.066 0.000 0.854 371 R HN 0.431 nan 8.270 nan 0.000 0.436 372 L N 1.235 122.417 121.223 -0.067 0.000 2.283 372 L HA -0.237 4.124 4.340 0.034 0.000 0.217 372 L C 1.340 178.026 176.870 -0.308 0.000 1.104 372 L CA 1.846 56.583 54.840 -0.172 0.000 0.772 372 L CB -0.867 41.176 42.059 -0.027 0.000 0.899 372 L HN 0.311 nan 8.230 nan 0.000 0.439 373 N N -0.009 118.578 118.700 -0.188 0.000 2.047 373 N HA -0.195 4.565 4.740 0.034 0.000 0.193 373 N C 1.635 177.013 175.510 -0.220 0.000 1.055 373 N CA 1.716 54.653 53.050 -0.189 0.000 0.847 373 N CB -0.167 38.269 38.487 -0.085 0.000 1.038 373 N HN 0.380 nan 8.380 nan 0.000 0.427 374 E N 0.949 121.041 120.200 -0.181 0.000 2.187 374 E HA -0.128 4.243 4.350 0.034 0.000 0.199 374 E C 1.639 178.065 176.600 -0.291 0.000 1.004 374 E CA 0.693 56.975 56.400 -0.196 0.000 0.813 374 E CB -0.281 29.325 29.700 -0.156 0.000 0.736 374 E HN 0.277 nan 8.360 nan 0.000 0.468 375 L N -0.239 120.786 121.223 -0.329 0.000 2.610 375 L HA -0.025 4.336 4.340 0.034 0.000 0.232 375 L C 1.196 177.800 176.870 -0.443 0.000 1.149 375 L CA 0.460 55.039 54.840 -0.435 0.000 0.872 375 L CB 0.105 41.953 42.059 -0.352 0.000 0.992 375 L HN 0.154 nan 8.230 nan 0.000 0.447 376 I N -2.450 117.883 120.570 -0.395 0.000 4.197 376 I HA 0.004 4.194 4.170 0.034 0.000 0.307 376 I C 2.358 178.328 176.117 -0.245 0.000 1.236 376 I CA 0.940 62.038 61.300 -0.336 0.000 1.321 376 I CB -1.013 36.720 38.000 -0.446 0.000 1.309 376 I HN 0.181 nan 8.210 nan 0.000 0.450 377 T N 1.569 115.991 114.554 -0.221 0.000 2.595 377 T HA -0.217 4.153 4.350 0.034 0.000 0.264 377 T C 1.519 176.117 174.700 -0.170 0.000 1.058 377 T CA 2.476 64.478 62.100 -0.164 0.000 1.166 377 T CB -0.248 68.539 68.868 -0.135 0.000 0.863 377 T HN 0.186 nan 8.240 nan 0.000 0.415 378 D N 1.602 121.868 120.400 -0.224 0.000 2.133 378 D HA -0.063 4.597 4.640 0.034 0.000 0.195 378 D C 2.405 178.622 176.300 -0.139 0.000 0.997 378 D CA 1.532 55.401 54.000 -0.219 0.000 0.840 378 D CB -0.902 39.673 40.800 -0.374 0.000 0.947 378 D HN 0.625 nan 8.370 nan 0.000 0.452 379 A N 0.948 123.643 122.820 -0.209 0.000 1.825 379 A HA -0.108 4.233 4.320 0.034 0.000 0.214 379 A C 2.421 179.963 177.584 -0.070 0.000 1.206 379 A CA 1.090 53.080 52.037 -0.077 0.000 0.609 379 A CB -0.994 17.907 19.000 -0.165 0.000 0.851 379 A HN 0.187 nan 8.150 nan 0.000 0.445 380 L N -0.402 120.720 121.223 -0.169 0.000 1.976 380 L HA -0.298 4.063 4.340 0.034 0.000 0.223 380 L C 2.597 179.464 176.870 -0.005 0.000 1.081 380 L CA 2.002 56.760 54.840 -0.136 0.000 0.784 380 L CB -0.942 40.992 42.059 -0.208 0.000 0.896 380 L HN 0.408 nan 8.230 nan 0.000 0.438 381 I N 0.050 120.600 120.570 -0.033 0.000 2.145 381 I HA -0.279 3.911 4.170 0.034 0.000 0.244 381 I C 1.526 177.671 176.117 0.047 0.000 1.075 381 I CA 1.781 63.077 61.300 -0.008 0.000 1.332 381 I CB -0.781 37.198 38.000 -0.035 0.000 1.033 381 I HN 0.439 nan 8.210 nan 0.000 0.410 382 T N -1.243 113.379 114.554 0.113 0.000 4.622 382 T HA 0.133 4.504 4.350 0.034 0.000 0.223 382 T C 0.798 175.755 174.700 0.428 0.000 0.939 382 T CA 0.270 62.520 62.100 0.250 0.000 1.070 382 T CB -0.407 68.741 68.868 0.466 0.000 1.391 382 T HN 0.508 nan 8.240 nan 0.000 1.063 383 S N 1.419 117.270 115.700 0.253 0.000 3.597 383 S HA 0.227 4.718 4.470 0.034 0.000 0.206 383 S C 1.472 176.181 174.600 0.181 0.000 0.948 383 S CA -0.740 57.627 58.200 0.278 0.000 0.863 383 S CB -0.003 63.303 63.200 0.175 0.000 1.015 383 S HN 0.402 nan 8.310 nan 0.000 0.616 384 K N 1.580 122.010 120.400 0.050 0.000 2.515 384 K HA 0.064 4.405 4.320 0.034 0.000 0.196 384 K C 1.830 178.376 176.600 -0.090 0.000 1.038 384 K CA 0.837 57.126 56.287 0.004 0.000 0.967 384 K CB -0.106 32.393 32.500 -0.001 0.000 0.780 384 K HN 0.339 nan 8.250 nan 0.000 0.483 385 K N 1.336 121.570 120.400 -0.277 0.000 2.001 385 K HA -0.188 4.153 4.320 0.034 0.000 0.214 385 K C 1.392 177.681 176.600 -0.518 0.000 1.050 385 K CA 1.949 57.896 56.287 -0.567 0.000 0.934 385 K CB -0.190 31.660 32.500 -1.083 0.000 0.718 385 K HN 0.128 nan 8.250 nan 0.000 0.443 386 F N -2.613 117.356 119.950 0.031 0.000 2.582 386 F HA 0.447 4.995 4.527 0.035 0.000 0.290 386 F C 1.399 177.192 175.800 -0.012 0.000 1.115 386 F CA -0.149 57.857 58.000 0.011 0.000 1.445 386 F CB 0.219 39.227 39.000 0.014 0.000 1.126 386 F HN 0.193 nan 8.300 nan 0.000 0.574 387 G N 0.280 109.240 108.800 0.267 0.000 3.136 387 G HA2 0.075 4.056 3.960 0.034 0.000 0.221 387 G HA3 0.075 4.056 3.960 0.034 0.000 0.221 387 G C -0.739 174.205 174.900 0.073 0.000 0.961 387 G CA -0.500 44.666 45.100 0.111 0.000 0.983 387 G HN 0.067 nan 8.290 nan 0.000 0.648 388 V N 1.035 121.030 119.914 0.134 0.000 2.530 388 V HA 0.467 4.607 4.120 0.034 0.000 0.282 388 V C 0.597 176.689 176.094 -0.002 0.000 1.048 388 V CA 0.717 63.032 62.300 0.026 0.000 0.997 388 V CB 1.532 33.390 31.823 0.058 0.000 0.987 388 V HN 0.313 nan 8.190 nan 0.000 0.477 389 D N 2.519 122.883 120.400 -0.060 0.000 2.448 389 D HA 0.211 4.872 4.640 0.034 0.000 0.256 389 D C -0.168 176.113 176.300 -0.031 0.000 1.108 389 D CA 0.228 54.207 54.000 -0.035 0.000 0.848 389 D CB 1.337 42.105 40.800 -0.053 0.000 1.281 389 D HN 0.332 nan 8.370 nan 0.000 0.509 390 V N 1.180 121.041 119.914 -0.088 0.000 2.614 390 V HA 0.345 4.485 4.120 0.034 0.000 0.281 390 V C -1.555 174.471 176.094 -0.113 0.000 1.031 390 V CA -0.893 61.380 62.300 -0.045 0.000 0.899 390 V CB 0.653 32.490 31.823 0.024 0.000 1.037 390 V HN 0.034 nan 8.190 nan 0.000 0.456 391 F N 5.365 125.220 119.950 -0.158 0.000 2.459 391 F HA 0.505 5.052 4.527 0.034 0.000 0.346 391 F C 0.602 176.287 175.800 -0.191 0.000 1.128 391 F CA 0.444 58.328 58.000 -0.193 0.000 1.268 391 F CB 1.047 39.966 39.000 -0.134 0.000 1.161 391 F HN 0.623 nan 8.300 nan 0.000 0.583 392 N N 3.024 121.720 118.700 -0.007 0.000 2.354 392 N HA 0.445 5.205 4.740 0.034 0.000 0.287 392 N C -1.432 174.138 175.510 0.099 0.000 1.016 392 N CA -0.526 52.421 53.050 -0.171 0.000 0.871 392 N CB 1.503 39.497 38.487 -0.821 0.000 1.299 392 N HN 0.641 nan 8.380 nan 0.000 0.482 393 C N 0.813 120.187 119.300 0.125 0.000 2.848 393 C HA 0.728 5.209 4.460 0.034 0.000 0.317 393 C C 0.116 175.179 174.990 0.121 0.000 1.260 393 C CA -0.794 58.297 59.018 0.122 0.000 1.656 393 C CB 0.007 27.672 27.740 -0.126 0.000 2.174 393 C HN 0.650 nan 8.230 nan 0.000 0.479 394 L N 0.748 122.057 121.223 0.144 0.000 2.793 394 L HA 0.578 4.939 4.340 0.034 0.000 0.188 394 L C 1.871 178.750 176.870 0.016 0.000 1.949 394 L CA 0.405 55.352 54.840 0.179 0.000 2.556 394 L CB 1.105 43.302 42.059 0.229 0.000 2.898 394 L HN 1.011 nan 8.230 nan 0.000 0.621 395 T N -4.398 110.160 114.554 0.007 0.000 3.009 395 T HA 0.101 4.471 4.350 0.034 0.000 0.267 395 T C 0.506 175.155 174.700 -0.085 0.000 0.942 395 T CA -0.065 62.004 62.100 -0.051 0.000 0.883 395 T CB -0.580 68.277 68.868 -0.018 0.000 1.192 395 T HN 0.611 nan 8.240 nan 0.000 0.524 396 C N 1.753 120.993 119.300 -0.100 0.000 2.705 396 C HA 0.710 5.191 4.460 0.034 0.000 0.311 396 C C 1.135 176.021 174.990 -0.173 0.000 1.576 396 C CA -0.299 58.616 59.018 -0.171 0.000 2.161 396 C CB 0.053 27.630 27.740 -0.271 0.000 2.032 396 C HN 0.867 nan 8.230 nan 0.000 0.616 397 Q N -0.781 118.868 119.800 -0.251 0.000 1.308 397 Q HA -0.214 4.147 4.340 0.034 0.000 0.337 397 Q C -0.191 175.748 176.000 -0.102 0.000 0.978 397 Q CA 1.906 57.524 55.803 -0.309 0.000 0.716 397 Q CB -1.249 27.314 28.738 -0.291 0.000 4.272 397 Q HN 0.923 nan 8.270 nan 0.000 0.541 398 D N -0.208 120.193 120.400 0.002 0.000 2.559 398 D HA 0.185 4.846 4.640 0.034 0.000 0.234 398 D C 0.302 176.647 176.300 0.076 0.000 1.226 398 D CA 0.043 54.081 54.000 0.064 0.000 0.830 398 D CB -0.120 40.641 40.800 -0.064 0.000 1.028 398 D HN 0.235 nan 8.370 nan 0.000 0.492 399 N N 0.282 118.967 118.700 -0.025 0.000 2.069 399 N HA -0.183 4.577 4.740 0.034 0.000 0.191 399 N C 2.097 177.454 175.510 -0.254 0.000 1.031 399 N CA 2.091 55.021 53.050 -0.199 0.000 0.852 399 N CB -0.450 37.891 38.487 -0.244 0.000 1.018 399 N HN 0.284 nan 8.380 nan 0.000 0.423 400 T N -1.415 113.072 114.554 -0.111 0.000 2.649 400 T HA -0.299 4.072 4.350 0.034 0.000 0.268 400 T C 1.486 176.157 174.700 -0.048 0.000 1.036 400 T CA 1.214 63.261 62.100 -0.088 0.000 1.157 400 T CB -0.968 67.884 68.868 -0.027 0.000 0.861 400 T HN 0.118 nan 8.240 nan 0.000 0.445 401 Y N 2.677 122.892 120.300 -0.142 0.000 1.566 401 Y HA -0.226 4.344 4.550 0.034 0.000 0.126 401 Y C 2.206 178.072 175.900 -0.057 0.000 0.732 401 Y CA 2.182 60.228 58.100 -0.091 0.000 0.599 401 Y CB -1.366 37.075 38.460 -0.033 0.000 0.670 401 Y HN 0.425 nan 8.280 nan 0.000 0.718 402 F N -1.078 118.987 119.950 0.191 0.000 2.546 402 F HA -0.023 4.525 4.527 0.034 0.000 0.298 402 F C 1.940 177.814 175.800 0.123 0.000 1.120 402 F CA 0.732 58.810 58.000 0.129 0.000 1.456 402 F CB -1.096 37.997 39.000 0.156 0.000 1.088 402 F HN 0.181 nan 8.300 nan 0.000 0.572 403 L N 0.824 121.614 121.223 -0.722 0.000 2.197 403 L HA -0.288 4.073 4.340 0.034 0.000 0.215 403 L C 2.736 179.543 176.870 -0.104 0.000 1.095 403 L CA 1.772 56.240 54.840 -0.619 0.000 0.764 403 L CB -0.469 41.203 42.059 -0.645 0.000 0.897 403 L HN 0.415 nan 8.230 nan 0.000 0.436 404 K N -0.172 120.198 120.400 -0.050 0.000 1.967 404 K HA -0.255 4.085 4.320 0.034 0.000 0.212 404 K C 1.873 178.521 176.600 0.079 0.000 1.044 404 K CA 1.952 58.249 56.287 0.016 0.000 0.942 404 K CB -0.319 32.179 32.500 -0.004 0.000 0.726 404 K HN 0.141 nan 8.250 nan 0.000 0.440 405 D N 0.368 120.833 120.400 0.107 0.000 2.149 405 D HA -0.163 4.498 4.640 0.034 0.000 0.198 405 D C 1.478 177.864 176.300 0.143 0.000 0.990 405 D CA 0.812 54.881 54.000 0.115 0.000 0.839 405 D CB -0.287 40.585 40.800 0.121 0.000 0.948 405 D HN 0.286 nan 8.370 nan 0.000 0.460 406 C N 0.870 120.310 119.300 0.233 0.000 2.626 406 C HA 0.086 4.567 4.460 0.034 0.000 0.266 406 C C -0.129 174.957 174.990 0.160 0.000 1.317 406 C CA -0.234 58.913 59.018 0.214 0.000 1.716 406 C CB -1.728 26.263 27.740 0.418 0.000 1.819 406 C HN 0.324 nan 8.230 nan 0.000 0.578 407 K N 0.237 120.750 120.400 0.188 0.000 4.756 407 K HA -0.232 4.109 4.320 0.034 0.000 0.273 407 K C -0.091 176.621 176.600 0.188 0.000 0.695 407 K CA 0.552 56.941 56.287 0.170 0.000 0.712 407 K CB -2.279 30.283 32.500 0.103 0.000 2.076 407 K HN 0.343 nan 8.250 nan 0.000 0.384 408 F N 0.466 120.383 119.950 -0.056 0.000 1.987 408 F HA 0.227 4.775 4.527 0.034 0.000 0.299 408 F C 2.149 177.925 175.800 -0.040 0.000 1.410 408 F CA 1.512 59.473 58.000 -0.065 0.000 1.170 408 F CB -0.716 38.221 39.000 -0.105 0.000 0.926 408 F HN 0.603 nan 8.300 nan 0.000 0.514 409 G N -2.208 106.712 108.800 0.199 0.000 2.871 409 G HA2 0.467 4.448 3.960 0.034 0.000 0.282 409 G HA3 0.467 4.448 3.960 0.034 0.000 0.282 409 G C -1.414 173.469 174.900 -0.029 0.000 1.212 409 G CA -0.229 44.908 45.100 0.061 0.000 0.812 409 G HN 0.315 nan 8.290 nan 0.000 0.547 410 S N -0.699 114.936 115.700 -0.107 0.000 2.508 410 S HA 0.469 4.960 4.470 0.034 0.000 0.182 410 S C 0.304 174.802 174.600 -0.171 0.000 0.683 410 S CA -0.051 58.057 58.200 -0.153 0.000 0.912 410 S CB -0.346 62.813 63.200 -0.068 0.000 1.441 410 S HN 1.349 nan 8.310 nan 0.000 0.414 411 G N 1.442 110.056 108.800 -0.310 0.000 2.647 411 G HA2 0.300 4.281 3.960 0.034 0.000 0.271 411 G HA3 0.300 4.281 3.960 0.034 0.000 0.271 411 G C 0.070 174.924 174.900 -0.077 0.000 1.300 411 G CA 0.006 45.063 45.100 -0.072 0.000 0.997 411 G HN 0.687 nan 8.290 nan 0.000 0.533 412 D N -0.915 119.468 120.400 -0.027 0.000 3.168 412 D HA 0.396 5.056 4.640 0.034 0.000 0.255 412 D C 0.333 176.520 176.300 -0.188 0.000 1.314 412 D CA -0.353 53.567 54.000 -0.133 0.000 0.900 412 D CB 0.158 40.912 40.800 -0.078 0.000 1.072 412 D HN 0.573 nan 8.370 nan 0.000 0.487 413 G N -0.200 108.462 108.800 -0.229 0.000 2.740 413 G HA2 0.479 4.460 3.960 0.034 0.000 0.296 413 G HA3 0.479 4.460 3.960 0.034 0.000 0.296 413 G C -1.105 173.637 174.900 -0.264 0.000 1.439 413 G CA -0.715 44.253 45.100 -0.220 0.000 1.066 413 G HN 0.013 nan 8.290 nan 0.000 0.527 414 F N 0.270 120.212 119.950 -0.015 0.000 2.390 414 F HA 0.868 5.415 4.527 0.034 0.000 0.314 414 F C 0.212 175.950 175.800 -0.103 0.000 1.012 414 F CA -1.339 56.636 58.000 -0.043 0.000 1.122 414 F CB 1.108 40.103 39.000 -0.008 0.000 1.829 414 F HN 0.417 nan 8.300 nan 0.000 0.557 415 L N 1.620 122.967 121.223 0.205 0.000 3.630 415 L HA 0.271 4.631 4.340 0.034 0.000 0.241 415 L C -1.698 175.285 176.870 0.188 0.000 0.991 415 L CA -0.314 54.590 54.840 0.107 0.000 1.324 415 L CB 0.203 42.248 42.059 -0.022 0.000 1.874 415 L HN 0.429 nan 8.230 nan 0.000 0.683 416 N N 2.878 121.714 118.700 0.227 0.000 2.479 416 N HA 0.385 5.145 4.740 0.034 0.000 0.285 416 N C -0.908 174.859 175.510 0.428 0.000 1.075 416 N CA -0.211 52.996 53.050 0.262 0.000 0.967 416 N CB 1.017 39.631 38.487 0.211 0.000 1.137 416 N HN 0.425 nan 8.380 nan 0.000 0.472 417 Y N 1.421 121.738 120.300 0.028 0.000 2.298 417 Y HA 0.230 4.801 4.550 0.034 0.000 0.329 417 Y C -0.233 175.672 175.900 0.008 0.000 1.293 417 Y CA -0.041 58.070 58.100 0.018 0.000 1.388 417 Y CB 0.521 38.939 38.460 -0.071 0.000 1.309 417 Y HN 0.361 nan 8.280 nan 0.000 0.544 418 Y N 1.172 121.280 120.300 -0.320 0.000 2.422 418 Y HA 0.304 4.874 4.550 0.033 0.000 0.344 418 Y C -1.060 174.563 175.900 -0.461 0.000 1.097 418 Y CA -0.896 56.883 58.100 -0.534 0.000 1.307 418 Y CB 0.580 38.273 38.460 -1.279 0.000 1.102 418 Y HN 0.304 nan 8.280 nan 0.000 0.520 419 L N 4.226 125.444 121.223 -0.009 0.000 2.328 419 L HA 0.243 4.603 4.340 0.034 0.000 0.280 419 L C 0.079 177.114 176.870 0.274 0.000 1.111 419 L CA -0.393 54.507 54.840 0.100 0.000 0.909 419 L CB -0.198 41.930 42.059 0.114 0.000 1.277 419 L HN 0.419 nan 8.230 nan 0.000 0.433 420 F N 4.592 124.683 119.950 0.235 0.000 2.607 420 F HA 0.009 4.552 4.527 0.028 0.000 0.374 420 F C 1.211 177.177 175.800 0.278 0.000 1.104 420 F CA 0.228 58.414 58.000 0.311 0.000 1.296 420 F CB 0.137 39.363 39.000 0.378 0.000 1.085 420 F HN 0.721 nan 8.300 nan 0.000 0.584 421 N N 4.583 122.978 118.700 -0.508 0.000 2.610 421 N HA -0.273 4.487 4.740 0.034 0.000 0.271 421 N C -1.993 173.563 175.510 0.077 0.000 1.146 421 N CA 1.218 54.071 53.050 -0.329 0.000 0.711 421 N CB -1.605 36.730 38.487 -0.252 0.000 0.883 421 N HN 0.753 nan 8.380 nan 0.000 0.548 422 Y N 0.352 120.622 120.300 -0.051 0.000 2.168 422 Y HA 0.168 4.739 4.550 0.035 0.000 0.313 422 Y C -0.406 175.505 175.900 0.018 0.000 1.290 422 Y CA -0.816 57.296 58.100 0.021 0.000 1.410 422 Y CB 0.823 39.352 38.460 0.114 0.000 1.306 422 Y HN 0.328 nan 8.280 nan 0.000 0.384 423 R N 3.476 124.024 120.500 0.079 0.000 3.256 423 R HA 0.290 4.650 4.340 0.034 0.000 0.263 423 R C -0.222 176.163 176.300 0.141 0.000 1.388 423 R CA -0.082 56.073 56.100 0.091 0.000 1.580 423 R CB 0.846 31.145 30.300 -0.002 0.000 1.255 423 R HN 0.513 nan 8.270 nan 0.000 0.640 424 T N 1.183 115.911 114.554 0.290 0.000 2.927 424 T HA 0.353 4.723 4.350 0.034 0.000 0.281 424 T C 0.375 175.285 174.700 0.350 0.000 0.998 424 T CA -0.793 61.480 62.100 0.288 0.000 1.019 424 T CB 0.438 69.539 68.868 0.388 0.000 1.061 424 T HN 0.369 nan 8.240 nan 0.000 0.518 425 F N 1.191 121.171 119.950 0.051 0.000 2.589 425 F HA 0.399 4.947 4.527 0.034 0.000 0.352 425 F C -2.066 173.739 175.800 0.007 0.000 1.168 425 F CA -2.203 55.809 58.000 0.021 0.000 1.353 425 F CB -0.959 38.048 39.000 0.013 0.000 1.116 425 F HN 0.336 nan 8.300 nan 0.000 0.608 426 P HA -0.029 nan 4.420 nan 0.000 0.263 426 P C -0.269 176.905 177.300 -0.210 0.000 1.175 426 P CA 0.327 63.386 63.100 -0.068 0.000 0.761 426 P CB 0.477 32.143 31.700 -0.057 0.000 0.794 427 M N 1.538 121.038 119.600 -0.166 0.000 2.573 427 M HA 0.234 4.734 4.480 0.034 0.000 0.309 427 M C 0.164 176.362 176.300 -0.171 0.000 1.202 427 M CA -0.877 54.307 55.300 -0.193 0.000 0.975 427 M CB 0.922 33.430 32.600 -0.153 0.000 1.600 427 M HN 0.267 nan 8.290 nan 0.000 0.479 428 D N 0.503 120.807 120.400 -0.161 0.000 2.371 428 D HA 0.235 4.895 4.640 0.034 0.000 0.256 428 D C 0.996 177.207 176.300 -0.150 0.000 1.193 428 D CA 0.199 54.118 54.000 -0.135 0.000 0.881 428 D CB 0.759 41.498 40.800 -0.101 0.000 1.143 428 D HN 0.753 nan 8.370 nan 0.000 0.473 429 G N 2.602 111.316 108.800 -0.145 0.000 3.234 429 G HA2 0.293 4.274 3.960 0.034 0.000 0.221 429 G HA3 0.293 4.274 3.960 0.034 0.000 0.221 429 G C 1.227 176.042 174.900 -0.142 0.000 1.229 429 G CA 0.038 45.041 45.100 -0.160 0.000 0.909 429 G HN 1.008 nan 8.290 nan 0.000 0.510 430 G N -0.202 108.526 108.800 -0.121 0.000 2.228 430 G HA2 -0.344 3.637 3.960 0.034 0.000 0.270 430 G HA3 -0.344 3.637 3.960 0.034 0.000 0.270 430 G C 0.513 175.366 174.900 -0.079 0.000 0.976 430 G CA 1.121 46.165 45.100 -0.093 0.000 0.636 430 G HN 1.372 nan 8.290 nan 0.000 0.542 431 I N -4.658 115.858 120.570 -0.090 0.000 3.464 431 I HA 0.675 4.866 4.170 0.034 0.000 0.317 431 I C -1.195 174.872 176.117 -0.084 0.000 1.229 431 I CA -1.166 60.086 61.300 -0.080 0.000 0.926 431 I CB 1.624 39.576 38.000 -0.080 0.000 1.341 431 I HN 0.012 nan 8.210 nan 0.000 0.479 432 D N 1.145 121.501 120.400 -0.074 0.000 2.163 432 D HA 0.261 4.922 4.640 0.034 0.000 0.248 432 D C 0.025 176.279 176.300 -0.078 0.000 1.035 432 D CA -0.405 53.554 54.000 -0.070 0.000 0.872 432 D CB 2.392 43.160 40.800 -0.053 0.000 1.183 432 D HN 0.483 nan 8.370 nan 0.000 0.445 433 K N 1.371 121.725 120.400 -0.077 0.000 2.362 433 K HA -0.043 4.297 4.320 0.034 0.000 0.200 433 K C 1.354 177.918 176.600 -0.061 0.000 1.046 433 K CA 0.716 56.954 56.287 -0.081 0.000 0.952 433 K CB 0.120 32.576 32.500 -0.073 0.000 0.753 433 K HN 0.206 nan 8.250 nan 0.000 0.466 434 K N -0.286 120.086 120.400 -0.046 0.000 2.374 434 K HA 0.080 4.421 4.320 0.034 0.000 0.196 434 K C 1.302 177.887 176.600 -0.025 0.000 1.023 434 K CA 0.778 57.047 56.287 -0.031 0.000 1.103 434 K CB 0.440 32.924 32.500 -0.025 0.000 0.848 434 K HN 0.324 nan 8.250 nan 0.000 0.528 435 T N -2.108 112.426 114.554 -0.033 0.000 2.939 435 T HA 0.012 4.383 4.350 0.034 0.000 0.254 435 T C 0.847 175.543 174.700 -0.008 0.000 1.041 435 T CA 0.665 62.752 62.100 -0.023 0.000 1.142 435 T CB 0.102 68.951 68.868 -0.032 0.000 0.874 435 T HN -0.037 nan 8.240 nan 0.000 0.452 436 K N 0.049 120.435 120.400 -0.024 0.000 3.548 436 K HA -0.146 4.195 4.320 0.034 0.000 0.310 436 K C -0.293 176.361 176.600 0.089 0.000 1.282 436 K CA 1.720 58.014 56.287 0.012 0.000 1.008 436 K CB -1.497 31.038 32.500 0.059 0.000 1.265 436 K HN 0.592 nan 8.250 nan 0.000 0.430 437 E N -0.827 119.400 120.200 0.045 0.000 2.256 437 E HA 0.431 4.801 4.350 0.034 0.000 0.267 437 E C -0.804 175.807 176.600 0.019 0.000 0.892 437 E CA -0.824 55.609 56.400 0.055 0.000 0.775 437 E CB 1.760 31.478 29.700 0.030 0.000 1.207 437 E HN -0.024 nan 8.360 nan 0.000 0.420 438 V N 3.235 123.162 119.914 0.022 0.000 2.584 438 V HA 0.011 4.151 4.120 0.034 0.000 0.303 438 V C 0.714 176.789 176.094 -0.033 0.000 1.035 438 V CA -0.053 62.238 62.300 -0.014 0.000 1.172 438 V CB -0.331 31.476 31.823 -0.027 0.000 0.896 438 V HN 0.539 nan 8.190 nan 0.000 0.486 439 V N 2.830 122.717 119.914 -0.046 0.000 3.403 439 V HA 0.660 4.800 4.120 0.034 0.000 0.305 439 V C -0.070 175.987 176.094 -0.062 0.000 1.060 439 V CA -0.699 61.570 62.300 -0.050 0.000 1.053 439 V CB 1.395 33.186 31.823 -0.053 0.000 1.198 439 V HN 0.990 nan 8.190 nan 0.000 0.447 440 E N -0.175 119.986 120.200 -0.066 0.000 2.260 440 E HA 0.542 4.912 4.350 0.034 0.000 0.266 440 E C -1.854 174.683 176.600 -0.105 0.000 0.887 440 E CA -0.787 55.565 56.400 -0.080 0.000 0.777 440 E CB 1.442 31.101 29.700 -0.069 0.000 1.205 440 E HN 0.743 nan 8.360 nan 0.000 0.414 441 D N 1.477 121.802 120.400 -0.124 0.000 4.494 441 D HA -0.108 4.553 4.640 0.034 0.000 0.243 441 D C -0.851 175.316 176.300 -0.223 0.000 1.082 441 D CA 1.114 54.955 54.000 -0.266 0.000 1.170 441 D CB -0.845 39.764 40.800 -0.319 0.000 0.792 441 D HN 0.597 nan 8.370 nan 0.000 0.376 442 Q N -0.368 119.416 119.800 -0.027 0.000 2.848 442 Q HA 0.617 4.978 4.340 0.034 0.000 0.288 442 Q C -1.666 174.518 176.000 0.307 0.000 0.907 442 Q CA -0.506 55.352 55.803 0.091 0.000 0.792 442 Q CB 1.422 30.168 28.738 0.013 0.000 1.534 442 Q HN 0.182 nan 8.270 nan 0.000 0.419 443 T N 1.350 116.045 114.554 0.233 0.000 2.824 443 T HA 0.761 5.132 4.350 0.034 0.000 0.280 443 T C -1.108 173.684 174.700 0.153 0.000 0.995 443 T CA -0.469 61.772 62.100 0.235 0.000 1.009 443 T CB 1.338 70.322 68.868 0.193 0.000 0.955 443 T HN 0.388 nan 8.240 nan 0.000 0.452 444 S N 1.000 116.800 115.700 0.166 0.000 2.594 444 S HA 0.536 5.027 4.470 0.034 0.000 0.296 444 S C 1.499 176.157 174.600 0.096 0.000 1.124 444 S CA -0.442 57.786 58.200 0.046 0.000 1.011 444 S CB 1.050 64.204 63.200 -0.076 0.000 1.016 444 S HN 0.888 nan 8.310 nan 0.000 0.485 445 G N 3.793 112.646 108.800 0.089 0.000 2.499 445 G HA2 -0.100 3.880 3.960 0.034 0.000 0.221 445 G HA3 -0.100 3.880 3.960 0.034 0.000 0.221 445 G C 0.660 175.544 174.900 -0.027 0.000 1.109 445 G CA 0.421 45.601 45.100 0.134 0.000 0.749 445 G HN 0.699 nan 8.290 nan 0.000 0.568 446 I N 2.262 122.720 120.570 -0.188 0.000 2.577 446 I HA 0.126 4.317 4.170 0.034 0.000 0.299 446 I C 1.180 177.037 176.117 -0.433 0.000 1.157 446 I CA -0.036 61.078 61.300 -0.310 0.000 1.418 446 I CB -0.179 37.543 38.000 -0.465 0.000 1.467 446 I HN 0.009 nan 8.210 nan 0.000 0.624 447 G N 6.234 114.806 108.800 -0.381 0.000 4.644 447 G HA2 0.497 4.478 3.960 0.034 0.000 0.307 447 G HA3 0.497 4.478 3.960 0.034 0.000 0.307 447 G C -0.158 174.561 174.900 -0.301 0.000 1.331 447 G CA -0.112 44.654 45.100 -0.558 0.000 1.059 447 G HN 0.437 nan 8.290 nan 0.000 0.590 448 V N -3.157 116.651 119.914 -0.177 0.000 3.120 448 V HA 0.878 5.019 4.120 0.034 0.000 0.303 448 V C -1.034 175.115 176.094 0.092 0.000 1.238 448 V CA -1.107 61.164 62.300 -0.049 0.000 1.008 448 V CB 1.898 33.763 31.823 0.069 0.000 1.064 448 V HN 0.028 nan 8.190 nan 0.000 0.434 449 V N 2.808 122.757 119.914 0.059 0.000 3.012 449 V HA 0.598 4.739 4.120 0.034 0.000 0.307 449 V C -1.250 174.889 176.094 0.075 0.000 1.166 449 V CA -0.535 61.855 62.300 0.149 0.000 0.974 449 V CB 2.074 34.037 31.823 0.232 0.000 1.040 449 V HN 0.852 nan 8.190 nan 0.000 0.428 450 L N 3.844 125.069 121.223 0.002 0.000 2.280 450 L HA 0.569 4.930 4.340 0.034 0.000 0.287 450 L C -0.023 176.851 176.870 0.007 0.000 1.023 450 L CA -0.003 54.796 54.840 -0.069 0.000 0.819 450 L CB 1.159 43.099 42.059 -0.198 0.000 1.212 450 L HN 0.461 nan 8.230 nan 0.000 0.420 451 L N 0.000 121.204 121.223 -0.031 0.000 2.949 451 L HA 0.000 4.361 4.340 0.034 0.000 0.249 451 L CA 0.000 54.699 54.840 -0.235 0.000 0.813 451 L CB 0.000 41.884 42.059 -0.292 0.000 0.961 451 L HN 0.000 nan 8.230 nan 0.000 0.502