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 1mhm_1_A DATA FIRST_RESID 74 DATA SEQUENCE SLFVYSYKII IKTCGTTKLL LAIPPILRLA ETLSLKVQDV RYTRGSXXXX DATA SEQUENCE XXXXXXXRHF SEEVAVLDGY FGKLAAGSKA VIMGSPDKTQ KWHVYSASAG DATA SEQUENCE SVQSNDPVYT LEMCMTGLDR EKASVFYKTE ESSAAHMTVR SGIRKILPKS DATA SEQUENCE EICDFEFEPC GYSMNSIEGA AVSTIHITPE DGFTYASFES VGYNPKTMEL DATA SEQUENCE GPLVERVLAC FEPAEFSVAL HADVATKLLE RICSVDVKGY SLAEWSPEEF DATA SEQUENCE GEGGSIVYQK FTRT 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 74 S HA 0.000 nan 4.470 nan 0.000 0.327 74 S C 0.000 174.556 174.600 -0.074 0.000 1.055 74 S CA 0.000 58.168 58.200 -0.053 0.000 1.107 74 S CB 0.000 63.242 63.200 0.070 0.000 0.593 75 L N 0.629 121.688 121.223 -0.273 0.000 2.505 75 L HA 0.846 5.186 4.340 0.001 0.000 0.266 75 L C -2.285 174.324 176.870 -0.434 0.000 0.954 75 L CA -0.359 54.362 54.840 -0.198 0.000 0.852 75 L CB 1.316 43.287 42.059 -0.147 0.000 1.282 75 L HN 0.783 nan 8.230 nan 0.000 0.403 76 F N 4.746 124.688 119.950 -0.012 0.000 2.493 76 F HA 0.707 5.235 4.527 0.001 0.000 0.329 76 F C -0.233 175.529 175.800 -0.063 0.000 1.126 76 F CA -0.827 57.132 58.000 -0.068 0.000 0.937 76 F CB 2.235 41.222 39.000 -0.022 0.000 1.146 76 F HN 0.141 nan 8.300 nan 0.000 0.442 77 V N 4.488 124.384 119.914 -0.029 0.000 2.407 77 V HA 0.407 4.528 4.120 0.001 0.000 0.291 77 V C -0.770 175.249 176.094 -0.125 0.000 1.018 77 V CA -1.003 61.287 62.300 -0.017 0.000 0.842 77 V CB 0.976 32.772 31.823 -0.045 0.000 0.996 77 V HN 0.587 nan 8.190 nan 0.000 0.426 78 Y N 1.665 121.965 120.300 0.001 0.000 2.618 78 Y HA 0.351 4.901 4.550 0.001 0.000 0.326 78 Y C 1.831 177.649 175.900 -0.137 0.000 1.168 78 Y CA -0.325 57.751 58.100 -0.039 0.000 1.269 78 Y CB 1.493 39.946 38.460 -0.011 0.000 1.388 78 Y HN 0.514 nan 8.280 nan 0.000 0.528 79 S N -0.467 115.190 115.700 -0.072 0.000 2.356 79 S HA -0.189 4.281 4.470 0.001 0.000 0.223 79 S C 0.260 174.451 174.600 -0.683 0.000 1.032 79 S CA 1.625 59.522 58.200 -0.504 0.000 1.005 79 S CB -0.350 62.349 63.200 -0.835 0.000 0.867 79 S HN 0.596 nan 8.310 nan 0.000 0.449 80 Y N 1.043 121.394 120.300 0.084 0.000 2.699 80 Y HA 0.585 5.136 4.550 0.001 0.000 0.282 80 Y C -0.046 175.871 175.900 0.028 0.000 1.058 80 Y CA -0.610 57.515 58.100 0.042 0.000 1.194 80 Y CB 0.227 38.696 38.460 0.015 0.000 1.193 80 Y HN -0.001 nan 8.280 nan 0.000 0.562 81 K N 1.288 121.763 120.400 0.125 0.000 2.570 81 K HA 0.518 4.839 4.320 0.001 0.000 0.256 81 K C -2.191 174.524 176.600 0.191 0.000 0.939 81 K CA -0.574 55.776 56.287 0.105 0.000 0.833 81 K CB 2.020 34.505 32.500 -0.024 0.000 1.318 81 K HN 0.272 nan 8.250 nan 0.000 0.433 82 I N 5.559 126.206 120.570 0.129 0.000 2.582 82 I HA 0.520 4.690 4.170 0.001 0.000 0.292 82 I C -1.492 174.704 176.117 0.131 0.000 1.066 82 I CA -1.015 60.370 61.300 0.143 0.000 1.053 82 I CB 1.385 39.430 38.000 0.075 0.000 1.241 82 I HN 0.623 nan 8.210 nan 0.000 0.421 83 I N 8.172 128.857 120.570 0.191 0.000 2.447 83 I HA 0.450 4.621 4.170 0.001 0.000 0.287 83 I C -0.895 175.332 176.117 0.183 0.000 1.023 83 I CA -0.528 60.883 61.300 0.184 0.000 1.083 83 I CB 1.848 39.993 38.000 0.242 0.000 1.245 83 I HN 0.375 nan 8.210 nan 0.000 0.434 84 I N 6.116 126.761 120.570 0.125 0.000 2.447 84 I HA 0.433 4.603 4.170 0.001 0.000 0.287 84 I C -0.511 175.672 176.117 0.110 0.000 1.023 84 I CA -0.667 60.691 61.300 0.098 0.000 1.083 84 I CB 2.053 40.085 38.000 0.053 0.000 1.245 84 I HN 0.483 nan 8.210 nan 0.000 0.434 85 K N 5.048 125.522 120.400 0.123 0.000 2.426 85 K HA 0.696 5.017 4.320 0.001 0.000 0.254 85 K C -0.799 175.847 176.600 0.076 0.000 0.936 85 K CA -0.308 56.062 56.287 0.138 0.000 0.801 85 K CB 1.985 34.635 32.500 0.250 0.000 1.139 85 K HN 0.810 nan 8.250 nan 0.000 0.424 86 T N -0.706 113.876 114.554 0.047 0.000 2.865 86 T HA 0.354 4.705 4.350 0.001 0.000 0.294 86 T C 0.153 174.847 174.700 -0.011 0.000 1.119 86 T CA -0.946 61.144 62.100 -0.017 0.000 1.007 86 T CB 0.717 69.571 68.868 -0.024 0.000 1.225 86 T HN 0.786 nan 8.240 nan 0.000 0.515 87 C N 0.879 120.146 119.300 -0.055 0.000 2.657 87 C HA 0.688 5.148 4.460 0.001 0.000 0.404 87 C C 2.456 177.415 174.990 -0.052 0.000 1.291 87 C CA 0.430 59.413 59.018 -0.057 0.000 2.218 87 C CB -0.659 27.026 27.740 -0.092 0.000 2.687 87 C HN 1.158 nan 8.230 nan 0.000 0.634 88 G N 2.187 110.948 108.800 -0.066 0.000 2.475 88 G HA2 -0.161 3.800 3.960 0.001 0.000 0.220 88 G HA3 -0.161 3.800 3.960 0.001 0.000 0.220 88 G C 1.343 176.214 174.900 -0.047 0.000 1.125 88 G CA 1.504 46.570 45.100 -0.056 0.000 0.755 88 G HN 0.894 nan 8.290 nan 0.000 0.565 89 T N 0.775 115.294 114.554 -0.059 0.000 2.962 89 T HA 0.009 4.359 4.350 0.001 0.000 0.270 89 T C 1.343 176.014 174.700 -0.049 0.000 1.088 89 T CA 0.943 63.010 62.100 -0.056 0.000 1.127 89 T CB -0.177 68.652 68.868 -0.065 0.000 0.883 89 T HN 0.217 nan 8.240 nan 0.000 0.493 90 T N 2.800 117.326 114.554 -0.047 0.000 2.919 90 T HA 0.147 4.498 4.350 0.001 0.000 0.302 90 T C 0.439 175.125 174.700 -0.025 0.000 1.031 90 T CA -0.177 61.898 62.100 -0.041 0.000 1.127 90 T CB 0.709 69.550 68.868 -0.046 0.000 0.952 90 T HN 0.159 nan 8.240 nan 0.000 0.540 91 K N 3.278 123.660 120.400 -0.030 0.000 2.307 91 K HA 0.116 4.436 4.320 0.001 0.000 0.240 91 K C 1.046 177.629 176.600 -0.029 0.000 1.214 91 K CA -0.325 55.944 56.287 -0.030 0.000 1.149 91 K CB 0.009 32.487 32.500 -0.037 0.000 1.668 91 K HN 0.345 nan 8.250 nan 0.000 0.314 92 L N 1.791 123.010 121.223 -0.008 0.000 2.127 92 L HA -0.159 4.182 4.340 0.001 0.000 0.211 92 L C 1.405 178.247 176.870 -0.046 0.000 1.089 92 L CA 1.715 56.556 54.840 0.000 0.000 0.757 92 L CB -0.182 41.923 42.059 0.076 0.000 0.899 92 L HN 0.537 nan 8.230 nan 0.000 0.434 93 L N -1.150 120.014 121.223 -0.099 0.000 2.362 93 L HA -0.149 4.192 4.340 0.001 0.000 0.219 93 L C 2.088 178.900 176.870 -0.098 0.000 1.134 93 L CA 0.418 55.165 54.840 -0.155 0.000 0.807 93 L CB -0.431 41.493 42.059 -0.225 0.000 0.927 93 L HN 0.307 nan 8.230 nan 0.000 0.447 94 L N -0.340 120.843 121.223 -0.067 0.000 2.622 94 L HA -0.056 4.285 4.340 0.001 0.000 0.233 94 L C 2.345 179.181 176.870 -0.055 0.000 1.156 94 L CA 0.323 55.134 54.840 -0.048 0.000 0.866 94 L CB -0.505 41.531 42.059 -0.038 0.000 0.980 94 L HN 0.222 nan 8.230 nan 0.000 0.448 95 A N -0.307 122.472 122.820 -0.067 0.000 2.238 95 A HA 0.111 4.432 4.320 0.001 0.000 0.210 95 A C 2.073 179.601 177.584 -0.093 0.000 1.179 95 A CA 0.057 52.055 52.037 -0.064 0.000 0.827 95 A CB -0.148 18.825 19.000 -0.046 0.000 0.856 95 A HN 0.290 nan 8.150 nan 0.000 0.488 96 I N 0.422 120.899 120.570 -0.155 0.000 2.142 96 I HA -0.167 4.003 4.170 0.001 0.000 0.240 96 I C -0.557 175.412 176.117 -0.248 0.000 1.078 96 I CA 1.403 62.543 61.300 -0.267 0.000 1.343 96 I CB -1.255 36.393 38.000 -0.587 0.000 1.046 96 I HN 0.165 nan 8.210 nan 0.000 0.405 97 P HA -0.135 nan 4.420 nan 0.000 0.215 97 P C -1.280 175.987 177.300 -0.054 0.000 1.157 97 P CA 2.019 65.069 63.100 -0.082 0.000 0.874 97 P CB -1.081 30.613 31.700 -0.010 0.000 0.790 98 P HA -0.100 nan 4.420 nan 0.000 0.217 98 P C 1.516 178.798 177.300 -0.031 0.000 1.150 98 P CA 1.175 64.255 63.100 -0.034 0.000 0.832 98 P CB -0.405 31.274 31.700 -0.034 0.000 0.787 99 I N -1.385 119.160 120.570 -0.042 0.000 2.163 99 I HA -0.209 3.961 4.170 0.001 0.000 0.240 99 I C 2.275 178.386 176.117 -0.011 0.000 1.081 99 I CA 1.319 62.603 61.300 -0.026 0.000 1.353 99 I CB -0.673 37.309 38.000 -0.030 0.000 1.054 99 I HN -0.129 nan 8.210 nan 0.000 0.407 100 L N 0.111 121.320 121.223 -0.024 0.000 2.017 100 L HA -0.216 4.125 4.340 0.001 0.000 0.208 100 L C 2.807 179.684 176.870 0.011 0.000 1.073 100 L CA 1.223 56.065 54.840 0.004 0.000 0.745 100 L CB -0.741 41.308 42.059 -0.016 0.000 0.894 100 L HN 0.250 nan 8.230 nan 0.000 0.432 101 R N 0.832 121.331 120.500 -0.000 0.000 2.083 101 R HA -0.174 4.167 4.340 0.001 0.000 0.237 101 R C 2.268 178.572 176.300 0.007 0.000 1.137 101 R CA 1.672 57.775 56.100 0.005 0.000 0.951 101 R CB -0.441 29.858 30.300 -0.001 0.000 0.851 101 R HN 0.359 nan 8.270 nan 0.000 0.434 102 L N 0.116 121.341 121.223 0.003 0.000 2.093 102 L HA -0.109 4.231 4.340 0.001 0.000 0.208 102 L C 2.687 179.566 176.870 0.014 0.000 1.085 102 L CA 1.250 56.093 54.840 0.005 0.000 0.755 102 L CB -0.460 41.597 42.059 -0.002 0.000 0.904 102 L HN 0.257 nan 8.230 nan 0.000 0.435 103 A N -0.741 122.092 122.820 0.022 0.000 1.969 103 A HA -0.204 4.116 4.320 0.001 0.000 0.218 103 A C 2.286 179.896 177.584 0.042 0.000 1.169 103 A CA 1.396 53.455 52.037 0.037 0.000 0.635 103 A CB -0.369 18.660 19.000 0.048 0.000 0.810 103 A HN 0.368 nan 8.150 nan 0.000 0.445 104 E N 0.516 120.737 120.200 0.035 0.000 2.051 104 E HA -0.180 4.170 4.350 0.001 0.000 0.192 104 E C 2.223 178.840 176.600 0.029 0.000 0.991 104 E CA 2.110 58.530 56.400 0.034 0.000 0.799 104 E CB -0.569 29.148 29.700 0.028 0.000 0.748 104 E HN 0.660 nan 8.360 nan 0.000 0.449 105 T N -0.800 113.768 114.554 0.023 0.000 2.849 105 T HA -0.119 4.232 4.350 0.001 0.000 0.270 105 T C 2.052 176.766 174.700 0.024 0.000 1.066 105 T CA 1.144 63.256 62.100 0.019 0.000 1.130 105 T CB -0.353 68.523 68.868 0.013 0.000 0.864 105 T HN 0.164 nan 8.240 nan 0.000 0.481 106 L N 0.474 121.716 121.223 0.032 0.000 2.591 106 L HA 0.255 4.595 4.340 0.001 0.000 0.228 106 L C 0.993 177.895 176.870 0.055 0.000 1.133 106 L CA 0.005 54.870 54.840 0.042 0.000 0.880 106 L CB -0.316 41.771 42.059 0.046 0.000 1.033 106 L HN 0.265 nan 8.230 nan 0.000 0.450 107 S N 0.424 116.152 115.700 0.047 0.000 3.672 107 S HA -0.142 4.329 4.470 0.001 0.000 0.319 107 S C 0.087 174.721 174.600 0.057 0.000 1.151 107 S CA 0.359 58.587 58.200 0.046 0.000 0.911 107 S CB -1.669 61.555 63.200 0.040 0.000 0.939 107 S HN 0.269 nan 8.310 nan 0.000 0.524 108 L N 1.090 122.355 121.223 0.070 0.000 2.295 108 L HA 0.491 4.831 4.340 0.001 0.000 0.285 108 L C 0.504 177.415 176.870 0.068 0.000 1.035 108 L CA -0.609 54.282 54.840 0.085 0.000 0.806 108 L CB 0.838 42.974 42.059 0.127 0.000 1.214 108 L HN -0.051 nan 8.230 nan 0.000 0.426 109 K N 2.139 122.573 120.400 0.056 0.000 2.118 109 K HA 0.461 4.781 4.320 0.001 0.000 0.254 109 K C -0.621 176.016 176.600 0.061 0.000 0.961 109 K CA -0.791 55.529 56.287 0.056 0.000 0.876 109 K CB 2.540 35.063 32.500 0.039 0.000 1.077 109 K HN 0.204 nan 8.250 nan 0.000 0.440 110 V N 3.054 123.016 119.914 0.080 0.000 2.614 110 V HA -0.013 4.108 4.120 0.001 0.000 0.291 110 V C 1.345 177.462 176.094 0.039 0.000 1.049 110 V CA 0.311 62.653 62.300 0.069 0.000 1.038 110 V CB 1.290 33.188 31.823 0.126 0.000 0.980 110 V HN 0.689 nan 8.190 nan 0.000 0.481 111 Q N 2.101 121.903 119.800 0.005 0.000 2.548 111 Q HA 0.214 4.555 4.340 0.001 0.000 0.230 111 Q C -0.022 175.959 176.000 -0.031 0.000 0.899 111 Q CA 0.616 56.414 55.803 -0.008 0.000 0.936 111 Q CB 0.894 29.623 28.738 -0.015 0.000 1.114 111 Q HN 0.926 nan 8.270 nan 0.000 0.606 112 D N -0.897 119.464 120.400 -0.065 0.000 2.857 112 D HA 0.491 5.131 4.640 0.001 0.000 0.227 112 D C -1.668 174.526 176.300 -0.177 0.000 1.192 112 D CA -0.402 53.538 54.000 -0.099 0.000 0.857 112 D CB 2.277 43.031 40.800 -0.076 0.000 1.645 112 D HN -0.185 nan 8.370 nan 0.000 0.482 113 V N 3.038 122.821 119.914 -0.219 0.000 2.760 113 V HA 0.668 4.788 4.120 0.001 0.000 0.309 113 V C -0.687 175.323 176.094 -0.140 0.000 1.077 113 V CA -0.771 61.356 62.300 -0.289 0.000 0.910 113 V CB 2.025 33.458 31.823 -0.650 0.000 1.008 113 V HN 0.580 nan 8.190 nan 0.000 0.424 114 R N 2.815 123.262 120.500 -0.089 0.000 2.510 114 R HA 0.496 4.837 4.340 0.001 0.000 0.287 114 R C -2.377 173.962 176.300 0.065 0.000 1.084 114 R CA -0.631 55.440 56.100 -0.048 0.000 0.934 114 R CB 1.785 31.949 30.300 -0.226 0.000 1.201 114 R HN 0.747 nan 8.270 nan 0.000 0.431 115 Y N 3.669 123.987 120.300 0.031 0.000 2.326 115 Y HA 0.451 5.002 4.550 0.001 0.000 0.331 115 Y C -1.088 174.785 175.900 -0.045 0.000 0.962 115 Y CA -0.322 57.784 58.100 0.010 0.000 1.167 115 Y CB 1.680 40.177 38.460 0.061 0.000 1.148 115 Y HN 0.627 nan 8.280 nan 0.000 0.463 116 T N 4.665 118.826 114.554 -0.655 0.000 2.893 116 T HA 0.882 5.232 4.350 0.001 0.000 0.291 116 T C -0.890 173.205 174.700 -1.009 0.000 1.028 116 T CA -1.080 60.502 62.100 -0.865 0.000 0.995 116 T CB 2.257 70.597 68.868 -0.881 0.000 1.051 116 T HN 0.911 nan 8.240 nan 0.000 0.470 117 R N 0.323 120.226 120.500 -0.994 0.000 2.690 117 R HA 0.728 5.069 4.340 0.001 0.000 0.269 117 R C -0.151 175.855 176.300 -0.490 0.000 1.037 117 R CA -1.171 54.526 56.100 -0.673 0.000 0.877 117 R CB 0.760 30.724 30.300 -0.561 0.000 1.255 117 R HN 0.842 nan 8.270 nan 0.000 0.467 118 G N 0.726 109.419 108.800 -0.177 0.000 2.630 118 G HA2 0.517 4.478 3.960 0.001 0.000 0.223 118 G HA3 0.517 4.478 3.960 0.001 0.000 0.223 118 G C -0.791 174.107 174.900 -0.002 0.000 1.434 118 G CA -0.707 44.455 45.100 0.103 0.000 1.057 118 G HN 0.575 nan 8.290 nan 0.000 0.570 132 H N -1.439 117.660 119.070 0.047 0.000 2.637 132 H HA 0.519 5.075 4.556 0.001 0.000 0.363 132 H C 0.122 175.536 175.328 0.143 0.000 1.131 132 H CA -1.078 55.025 56.048 0.091 0.000 1.183 132 H CB 1.836 31.641 29.762 0.072 0.000 1.637 132 H HN 0.043 nan 8.280 nan 0.000 0.531 133 F N 2.680 122.737 119.950 0.178 0.000 2.126 133 F HA -0.287 4.241 4.527 0.001 0.000 0.299 133 F C 2.454 178.346 175.800 0.152 0.000 1.096 133 F CA 2.031 60.127 58.000 0.161 0.000 1.255 133 F CB -0.228 38.922 39.000 0.249 0.000 0.997 133 F HN 0.581 nan 8.300 nan 0.000 0.479 134 S N -0.583 115.185 115.700 0.113 0.000 2.387 134 S HA -0.320 4.151 4.470 0.001 0.000 0.230 134 S C 2.060 176.621 174.600 -0.064 0.000 1.035 134 S CA 1.475 59.665 58.200 -0.016 0.000 1.014 134 S CB -0.998 62.226 63.200 0.040 0.000 0.836 134 S HN 0.706 nan 8.310 nan 0.000 0.466 135 E N 1.361 121.566 120.200 0.009 0.000 2.072 135 E HA -0.195 4.155 4.350 0.001 0.000 0.191 135 E C 2.080 178.620 176.600 -0.101 0.000 0.985 135 E CA 1.298 57.690 56.400 -0.014 0.000 0.801 135 E CB -0.194 29.542 29.700 0.061 0.000 0.750 135 E HN 0.759 nan 8.360 nan 0.000 0.452 136 E N -0.029 120.092 120.200 -0.132 0.000 2.051 136 E HA -0.173 4.178 4.350 0.001 0.000 0.192 136 E C 2.226 178.613 176.600 -0.354 0.000 0.991 136 E CA 1.455 57.720 56.400 -0.225 0.000 0.799 136 E CB 0.049 29.665 29.700 -0.141 0.000 0.748 136 E HN 0.145 nan 8.360 nan 0.000 0.449 137 V N 1.573 121.225 119.914 -0.437 0.000 2.332 137 V HA -0.326 3.795 4.120 0.001 0.000 0.248 137 V C 2.354 178.321 176.094 -0.212 0.000 1.055 137 V CA 1.902 63.989 62.300 -0.354 0.000 1.038 137 V CB -0.891 30.781 31.823 -0.251 0.000 0.651 137 V HN 0.338 nan 8.190 nan 0.000 0.450 138 A N -0.064 122.658 122.820 -0.162 0.000 1.883 138 A HA -0.179 4.142 4.320 0.001 0.000 0.217 138 A C 2.404 179.884 177.584 -0.173 0.000 1.186 138 A CA 2.268 54.233 52.037 -0.121 0.000 0.624 138 A CB -0.777 18.163 19.000 -0.100 0.000 0.822 138 A HN 0.353 nan 8.150 nan 0.000 0.444 139 V N 0.017 119.809 119.914 -0.202 0.000 2.343 139 V HA -0.261 3.859 4.120 0.001 0.000 0.247 139 V C 2.570 178.535 176.094 -0.215 0.000 1.051 139 V CA 1.954 64.119 62.300 -0.224 0.000 1.036 139 V CB -0.806 30.921 31.823 -0.160 0.000 0.654 139 V HN 0.552 nan 8.190 nan 0.000 0.451 140 L N -0.394 120.671 121.223 -0.263 0.000 1.994 140 L HA -0.175 4.165 4.340 0.001 0.000 0.208 140 L C 2.457 179.270 176.870 -0.095 0.000 1.071 140 L CA 1.680 56.362 54.840 -0.264 0.000 0.745 140 L CB -0.745 40.663 42.059 -1.085 0.000 0.892 140 L HN 0.302 nan 8.230 nan 0.000 0.431 141 D N 0.159 120.523 120.400 -0.059 0.000 2.149 141 D HA -0.161 4.479 4.640 0.001 0.000 0.198 141 D C 2.071 178.333 176.300 -0.063 0.000 0.990 141 D CA 1.470 55.539 54.000 0.115 0.000 0.839 141 D CB -0.277 40.592 40.800 0.114 0.000 0.948 141 D HN 0.380 nan 8.370 nan 0.000 0.460 142 G N -1.053 107.611 108.800 -0.227 0.000 2.479 142 G HA2 -0.259 3.702 3.960 0.001 0.000 0.220 142 G HA3 -0.259 3.702 3.960 0.001 0.000 0.220 142 G C 1.212 175.810 174.900 -0.504 0.000 1.115 142 G CA 0.690 45.562 45.100 -0.380 0.000 0.757 142 G HN 0.353 nan 8.290 nan 0.000 0.560 143 Y N -1.483 118.525 120.300 -0.486 0.000 2.464 143 Y HA 0.305 4.856 4.550 0.001 0.000 0.288 143 Y C 1.506 176.938 175.900 -0.780 0.000 1.133 143 Y CA 0.103 57.702 58.100 -0.835 0.000 1.223 143 Y CB 0.369 37.873 38.460 -1.594 0.000 1.187 143 Y HN 0.169 nan 8.280 nan 0.000 0.539 144 F N -2.044 118.033 119.950 0.211 0.000 2.729 144 F HA 0.419 4.947 4.527 0.001 0.000 0.315 144 F C 1.914 177.809 175.800 0.158 0.000 1.102 144 F CA -0.107 57.998 58.000 0.175 0.000 1.204 144 F CB -0.328 38.794 39.000 0.203 0.000 1.052 144 F HN -0.088 nan 8.300 nan 0.000 0.551 145 G N 0.592 109.534 108.800 0.237 0.000 2.479 145 G HA2 -0.183 3.777 3.960 0.001 0.000 0.220 145 G HA3 -0.183 3.777 3.960 0.001 0.000 0.220 145 G C 1.512 176.485 174.900 0.122 0.000 1.115 145 G CA 0.674 45.883 45.100 0.181 0.000 0.757 145 G HN 0.021 nan 8.290 nan 0.000 0.560 146 K N 0.412 120.875 120.400 0.105 0.000 2.681 146 K HA 0.347 4.667 4.320 0.001 0.000 0.211 146 K C 0.265 176.917 176.600 0.088 0.000 1.075 146 K CA -0.270 56.062 56.287 0.075 0.000 1.141 146 K CB 0.153 32.679 32.500 0.044 0.000 0.896 146 K HN 0.260 nan 8.250 nan 0.000 0.470 147 L N 0.022 121.317 121.223 0.119 0.000 2.436 147 L HA 0.122 4.463 4.340 0.001 0.000 0.265 147 L C 1.859 178.769 176.870 0.068 0.000 1.168 147 L CA -0.247 54.657 54.840 0.106 0.000 0.815 147 L CB 0.673 42.808 42.059 0.126 0.000 1.109 147 L HN 0.151 nan 8.230 nan 0.000 0.462 148 A N 2.450 125.300 122.820 0.051 0.000 1.915 148 A HA -0.265 4.056 4.320 0.001 0.000 0.220 148 A C 2.064 179.667 177.584 0.032 0.000 1.198 148 A CA 2.339 54.397 52.037 0.035 0.000 0.647 148 A CB -0.728 18.288 19.000 0.027 0.000 0.825 148 A HN 0.892 nan 8.150 nan 0.000 0.456 149 A N -1.695 121.145 122.820 0.033 0.000 2.238 149 A HA 0.457 4.778 4.320 0.001 0.000 0.208 149 A C 1.672 179.274 177.584 0.030 0.000 1.177 149 A CA 1.260 53.313 52.037 0.027 0.000 0.804 149 A CB -1.272 17.742 19.000 0.024 0.000 0.823 149 A HN 2.184 nan 8.150 nan 0.000 0.482 150 G N -0.391 108.434 108.800 0.042 0.000 2.645 150 G HA2 -0.019 3.942 3.960 0.001 0.000 0.246 150 G HA3 -0.019 3.942 3.960 0.001 0.000 0.246 150 G C 0.154 175.072 174.900 0.031 0.000 1.322 150 G CA 0.298 45.426 45.100 0.047 0.000 0.898 150 G HN 1.885 nan 8.290 nan 0.000 0.573 151 S N -1.144 114.564 115.700 0.012 0.000 2.667 151 S HA 0.836 5.306 4.470 0.001 0.000 0.292 151 S C -0.701 173.860 174.600 -0.065 0.000 1.126 151 S CA 0.218 58.370 58.200 -0.081 0.000 0.881 151 S CB 2.698 65.826 63.200 -0.119 0.000 1.132 151 S HN 1.375 nan 8.310 nan 0.000 0.492 152 K N 0.118 120.450 120.400 -0.113 0.000 2.565 152 K HA 0.641 4.962 4.320 0.001 0.000 0.251 152 K C -1.714 174.934 176.600 0.079 0.000 0.956 152 K CA -0.603 55.696 56.287 0.019 0.000 0.809 152 K CB 1.764 34.318 32.500 0.090 0.000 1.267 152 K HN 1.020 nan 8.250 nan 0.000 0.438 153 A N 3.043 125.945 122.820 0.137 0.000 2.342 153 A HA 0.824 5.145 4.320 0.001 0.000 0.323 153 A C -1.284 176.495 177.584 0.325 0.000 1.125 153 A CA -0.613 51.603 52.037 0.299 0.000 0.785 153 A CB 1.631 20.809 19.000 0.297 0.000 1.221 153 A HN 0.381 nan 8.150 nan 0.000 0.463 154 V N 2.186 122.351 119.914 0.417 0.000 3.120 154 V HA 0.426 4.547 4.120 0.001 0.000 0.303 154 V C -0.970 175.207 176.094 0.139 0.000 1.238 154 V CA -0.287 62.158 62.300 0.242 0.000 1.008 154 V CB 2.276 34.178 31.823 0.131 0.000 1.064 154 V HN 0.781 nan 8.190 nan 0.000 0.434 155 I N 3.639 124.207 120.570 -0.003 0.000 2.428 155 I HA 0.394 4.565 4.170 0.001 0.000 0.279 155 I C -0.083 175.948 176.117 -0.144 0.000 1.040 155 I CA -0.117 61.038 61.300 -0.243 0.000 1.171 155 I CB 1.223 39.029 38.000 -0.323 0.000 1.312 155 I HN 0.500 nan 8.210 nan 0.000 0.470 156 M N 4.024 123.561 119.600 -0.104 0.000 2.241 156 M HA 0.588 5.068 4.480 0.001 0.000 0.335 156 M C 0.662 176.971 176.300 0.015 0.000 1.122 156 M CA 0.263 55.558 55.300 -0.008 0.000 1.164 156 M CB 0.973 33.605 32.600 0.054 0.000 1.459 156 M HN 0.704 nan 8.290 nan 0.000 0.461 157 G N 0.655 109.550 108.800 0.158 0.000 2.697 157 G HA2 -0.067 3.893 3.960 0.001 0.000 0.684 157 G HA3 -0.067 3.893 3.960 0.001 0.000 0.684 157 G C -0.828 174.140 174.900 0.112 0.000 1.274 157 G CA -1.092 44.147 45.100 0.233 0.000 0.806 157 G HN 0.737 nan 8.290 nan 0.000 0.644 158 S N 2.918 118.674 115.700 0.094 0.000 2.593 158 S HA 0.149 4.620 4.470 0.001 0.000 0.303 158 S C -0.419 174.211 174.600 0.050 0.000 1.267 158 S CA 0.549 58.784 58.200 0.058 0.000 1.047 158 S CB 0.746 63.971 63.200 0.041 0.000 0.777 158 S HN 0.582 nan 8.310 nan 0.000 0.498 159 P HA -0.199 nan 4.420 nan 0.000 0.221 159 P C 0.206 177.529 177.300 0.038 0.000 1.153 159 P CA 1.606 64.726 63.100 0.033 0.000 0.858 159 P CB 0.138 31.855 31.700 0.029 0.000 0.783 160 D N -4.009 116.416 120.400 0.042 0.000 2.795 160 D HA 0.358 4.998 4.640 0.001 0.000 0.206 160 D C -0.514 175.816 176.300 0.049 0.000 1.278 160 D CA -0.189 53.840 54.000 0.048 0.000 0.839 160 D CB 0.947 41.773 40.800 0.044 0.000 1.700 160 D HN -0.130 nan 8.370 nan 0.000 0.549 161 K N 1.394 121.832 120.400 0.062 0.000 2.850 161 K HA 0.531 4.852 4.320 0.001 0.000 0.175 161 K C 0.966 177.613 176.600 0.079 0.000 1.137 161 K CA 1.410 57.733 56.287 0.061 0.000 1.125 161 K CB -0.484 32.051 32.500 0.058 0.000 0.766 161 K HN 1.058 nan 8.250 nan 0.000 0.438 162 T N -0.818 113.784 114.554 0.080 0.000 13.132 162 T HA -0.317 4.033 4.350 0.001 0.000 0.419 162 T C 0.888 175.659 174.700 0.119 0.000 1.442 162 T CA 2.301 64.456 62.100 0.091 0.000 2.366 162 T CB -1.256 67.663 68.868 0.084 0.000 2.813 162 T HN 0.939 nan 8.240 nan 0.000 0.650 163 Q N 2.733 122.617 119.800 0.141 0.000 2.288 163 Q HA 0.681 5.021 4.340 0.001 0.000 0.254 163 Q C -0.487 175.650 176.000 0.229 0.000 0.932 163 Q CA 0.316 56.237 55.803 0.195 0.000 0.902 163 Q CB 0.992 29.863 28.738 0.220 0.000 1.203 163 Q HN 0.797 nan 8.270 nan 0.000 0.415 164 K N 1.648 122.184 120.400 0.227 0.000 2.533 164 K HA 0.328 4.649 4.320 0.001 0.000 0.272 164 K C -1.520 175.088 176.600 0.013 0.000 0.985 164 K CA -0.737 55.603 56.287 0.088 0.000 0.876 164 K CB 1.574 34.003 32.500 -0.119 0.000 1.452 164 K HN 0.625 nan 8.250 nan 0.000 0.439 165 W N 3.520 124.423 121.300 -0.662 0.000 2.288 165 W HA 0.211 4.872 4.660 0.001 0.000 0.325 165 W C -0.864 175.328 176.519 -0.546 0.000 1.019 165 W CA -0.378 56.556 57.345 -0.684 0.000 1.403 165 W CB 0.491 29.231 29.460 -1.200 0.000 1.226 165 W HN 0.627 nan 8.180 nan 0.000 0.391 166 H N 2.842 121.496 119.070 -0.692 0.000 2.723 166 H HA 0.274 4.831 4.556 0.001 0.000 0.294 166 H C -0.086 174.783 175.328 -0.765 0.000 1.079 166 H CA -0.108 55.362 56.048 -0.963 0.000 1.411 166 H CB 0.831 29.700 29.762 -1.488 0.000 1.439 166 H HN -0.018 nan 8.280 nan 0.000 0.474 167 V N 4.405 124.180 119.914 -0.231 0.000 2.487 167 V HA 0.199 4.320 4.120 0.001 0.000 0.298 167 V C -0.927 175.392 176.094 0.374 0.000 1.028 167 V CA -1.016 61.261 62.300 -0.037 0.000 0.860 167 V CB 1.152 32.886 31.823 -0.148 0.000 0.991 167 V HN 0.706 nan 8.190 nan 0.000 0.427 168 Y N 3.494 123.924 120.300 0.217 0.000 2.331 168 Y HA 0.708 5.258 4.550 0.001 0.000 0.334 168 Y C -0.084 175.845 175.900 0.048 0.000 0.960 168 Y CA -0.166 58.066 58.100 0.221 0.000 1.130 168 Y CB 1.924 40.533 38.460 0.248 0.000 1.164 168 Y HN 0.658 nan 8.280 nan 0.000 0.458 169 S N 4.898 120.271 115.700 -0.545 0.000 2.538 169 S HA 0.942 5.413 4.470 0.001 0.000 0.288 169 S C -1.506 172.833 174.600 -0.436 0.000 1.108 169 S CA -0.075 57.897 58.200 -0.381 0.000 0.971 169 S CB 1.052 64.099 63.200 -0.255 0.000 1.041 169 S HN 1.174 nan 8.310 nan 0.000 0.483 170 A N 2.508 125.195 122.820 -0.222 0.000 2.547 170 A HA 0.880 5.201 4.320 0.001 0.000 0.297 170 A C -0.481 177.073 177.584 -0.050 0.000 1.056 170 A CA -0.318 51.663 52.037 -0.093 0.000 0.688 170 A CB 1.442 20.486 19.000 0.073 0.000 1.282 170 A HN 1.764 nan 8.150 nan 0.000 0.400 171 S N -0.008 115.688 115.700 -0.006 0.000 2.615 171 S HA 0.741 5.211 4.470 0.001 0.000 0.269 171 S C 0.143 174.757 174.600 0.023 0.000 1.161 171 S CA 0.127 58.325 58.200 -0.004 0.000 0.817 171 S CB 1.310 64.504 63.200 -0.009 0.000 1.131 171 S HN 2.148 nan 8.310 nan 0.000 0.467 172 A N 0.131 122.963 122.820 0.019 0.000 2.348 172 A HA 0.763 5.083 4.320 0.001 0.000 0.224 172 A C 1.118 178.711 177.584 0.015 0.000 1.227 172 A CA 0.249 52.301 52.037 0.025 0.000 0.885 172 A CB -0.773 18.243 19.000 0.027 0.000 0.933 172 A HN 2.427 nan 8.150 nan 0.000 0.506 173 G N -0.388 108.418 108.800 0.009 0.000 2.535 173 G HA2 0.365 4.326 3.960 0.001 0.000 0.662 173 G HA3 0.365 4.326 3.960 0.001 0.000 0.662 173 G C -0.184 174.716 174.900 -0.000 0.000 1.417 173 G CA -0.299 44.804 45.100 0.006 0.000 0.866 173 G HN 1.283 nan 8.290 nan 0.000 0.647 174 S N -0.788 114.912 115.700 -0.000 0.000 2.596 174 S HA 0.489 4.960 4.470 0.001 0.000 0.260 174 S C 0.999 175.592 174.600 -0.012 0.000 1.336 174 S CA 0.256 58.453 58.200 -0.006 0.000 0.993 174 S CB 1.823 65.020 63.200 -0.005 0.000 0.923 174 S HN 2.027 nan 8.310 nan 0.000 0.567 175 V N 1.125 121.029 119.914 -0.017 0.000 3.176 175 V HA 0.367 4.488 4.120 0.001 0.000 0.332 175 V C 1.122 177.205 176.094 -0.018 0.000 1.414 175 V CA 0.861 63.149 62.300 -0.021 0.000 1.133 175 V CB -1.196 30.610 31.823 -0.028 0.000 1.088 175 V HN 1.363 nan 8.190 nan 0.000 0.473 176 Q N 0.714 120.505 119.800 -0.016 0.000 2.335 176 Q HA -0.227 4.114 4.340 0.001 0.000 0.354 176 Q C 0.371 176.364 176.000 -0.012 0.000 1.217 176 Q CA 1.359 57.154 55.803 -0.013 0.000 1.142 176 Q CB -2.113 26.620 28.738 -0.008 0.000 1.283 176 Q HN 1.048 nan 8.270 nan 0.000 0.297 177 S N 0.023 115.714 115.700 -0.015 0.000 2.652 177 S HA 0.480 4.951 4.470 0.001 0.000 0.270 177 S C 1.172 175.772 174.600 0.000 0.000 1.243 177 S CA 0.032 58.226 58.200 -0.010 0.000 0.999 177 S CB 0.851 64.041 63.200 -0.015 0.000 0.973 177 S HN 0.765 nan 8.310 nan 0.000 0.544 178 N N 1.336 120.039 118.700 0.006 0.000 2.142 178 N HA 0.044 4.785 4.740 0.001 0.000 0.186 178 N C -0.596 174.931 175.510 0.029 0.000 1.023 178 N CA 1.013 54.073 53.050 0.016 0.000 0.852 178 N CB 0.047 38.542 38.487 0.015 0.000 0.998 178 N HN 0.479 nan 8.380 nan 0.000 0.424 179 D N 0.305 120.722 120.400 0.029 0.000 2.464 179 D HA 0.308 4.948 4.640 0.001 0.000 0.243 179 D C -2.489 173.841 176.300 0.049 0.000 1.104 179 D CA -1.530 52.502 54.000 0.052 0.000 0.883 179 D CB 1.194 42.020 40.800 0.044 0.000 1.050 179 D HN 0.030 nan 8.370 nan 0.000 0.524 180 P HA 0.083 nan 4.420 nan 0.000 0.271 180 P C -0.396 176.908 177.300 0.006 0.000 1.216 180 P CA -0.414 62.671 63.100 -0.025 0.000 0.771 180 P CB 0.872 32.503 31.700 -0.115 0.000 0.864 181 V N 4.697 124.576 119.914 -0.059 0.000 2.427 181 V HA 0.070 4.191 4.120 0.001 0.000 0.268 181 V C -0.240 175.830 176.094 -0.039 0.000 1.046 181 V CA -0.008 62.290 62.300 -0.003 0.000 0.970 181 V CB -0.923 30.874 31.823 -0.043 0.000 1.001 181 V HN 0.402 nan 8.190 nan 0.000 0.476 182 Y N 2.564 122.886 120.300 0.037 0.000 2.326 182 Y HA 0.429 4.980 4.550 0.001 0.000 0.337 182 Y C 0.924 176.877 175.900 0.089 0.000 1.023 182 Y CA -0.349 57.791 58.100 0.066 0.000 1.143 182 Y CB 1.582 40.079 38.460 0.063 0.000 1.183 182 Y HN 0.516 nan 8.280 nan 0.000 0.485 183 T N 5.738 120.437 114.554 0.242 0.000 2.788 183 T HA 0.363 4.714 4.350 0.001 0.000 0.296 183 T C -1.077 173.731 174.700 0.179 0.000 1.009 183 T CA -0.509 61.692 62.100 0.169 0.000 0.949 183 T CB 0.310 69.249 68.868 0.118 0.000 0.946 183 T HN 0.329 nan 8.240 nan 0.000 0.453 184 L N 4.090 125.398 121.223 0.141 0.000 2.282 184 L HA 0.572 4.913 4.340 0.001 0.000 0.288 184 L C -0.430 176.487 176.870 0.078 0.000 1.033 184 L CA -0.121 54.797 54.840 0.131 0.000 0.807 184 L CB 0.905 43.066 42.059 0.169 0.000 1.209 184 L HN 0.557 nan 8.230 nan 0.000 0.423 185 E N 5.972 126.221 120.200 0.081 0.000 2.224 185 E HA 0.503 4.854 4.350 0.001 0.000 0.265 185 E C -1.229 175.397 176.600 0.043 0.000 0.878 185 E CA -0.431 56.013 56.400 0.074 0.000 0.759 185 E CB 2.053 31.872 29.700 0.197 0.000 1.164 185 E HN 0.586 nan 8.360 nan 0.000 0.414 186 M N 2.167 121.823 119.600 0.093 0.000 2.311 186 M HA 0.453 4.933 4.480 0.001 0.000 0.325 186 M C -1.146 175.190 176.300 0.060 0.000 1.061 186 M CA -0.727 54.636 55.300 0.104 0.000 0.957 186 M CB 1.688 34.361 32.600 0.123 0.000 1.646 186 M HN 0.489 nan 8.290 nan 0.000 0.434 187 C N 4.265 123.625 119.300 0.100 0.000 2.322 187 C HA 0.689 5.150 4.460 0.001 0.000 0.324 187 C C -0.238 174.792 174.990 0.067 0.000 1.249 187 C CA -0.846 58.216 59.018 0.072 0.000 1.453 187 C CB 0.311 28.232 27.740 0.303 0.000 2.145 187 C HN 0.851 nan 8.230 nan 0.000 0.466 188 M N 3.389 122.892 119.600 -0.162 0.000 2.383 188 M HA 0.633 5.113 4.480 0.001 0.000 0.325 188 M C 0.137 176.415 176.300 -0.037 0.000 1.092 188 M CA 0.048 55.314 55.300 -0.057 0.000 0.961 188 M CB 2.174 34.652 32.600 -0.203 0.000 1.672 188 M HN 0.779 nan 8.290 nan 0.000 0.438 189 T N -2.091 112.531 114.554 0.114 0.000 2.838 189 T HA 0.761 5.111 4.350 0.001 0.000 0.292 189 T C 0.547 175.328 174.700 0.136 0.000 1.113 189 T CA -0.254 61.934 62.100 0.146 0.000 1.008 189 T CB 1.648 70.638 68.868 0.202 0.000 1.259 189 T HN 1.090 nan 8.240 nan 0.000 0.520 190 G N 0.613 109.484 108.800 0.117 0.000 2.295 190 G HA2 -0.130 3.831 3.960 0.001 0.000 0.287 190 G HA3 -0.130 3.831 3.960 0.001 0.000 0.287 190 G C -0.225 174.744 174.900 0.115 0.000 1.055 190 G CA -0.209 44.952 45.100 0.102 0.000 0.922 190 G HN 0.786 nan 8.290 nan 0.000 0.503 191 L N 0.543 121.834 121.223 0.113 0.000 2.490 191 L HA 0.305 4.645 4.340 0.001 0.000 0.274 191 L C 0.967 177.912 176.870 0.126 0.000 1.201 191 L CA -0.236 54.683 54.840 0.131 0.000 0.869 191 L CB 0.531 42.668 42.059 0.130 0.000 1.123 191 L HN 0.470 nan 8.230 nan 0.000 0.484 192 D N 1.545 122.020 120.400 0.125 0.000 2.472 192 D HA -0.033 4.608 4.640 0.001 0.000 0.237 192 D C 1.378 177.732 176.300 0.091 0.000 1.141 192 D CA 0.177 54.233 54.000 0.093 0.000 0.875 192 D CB 0.723 41.569 40.800 0.076 0.000 1.192 192 D HN 0.467 nan 8.370 nan 0.000 0.450 193 R N 2.257 122.805 120.500 0.081 0.000 2.083 193 R HA -0.186 4.155 4.340 0.001 0.000 0.237 193 R C 1.541 177.869 176.300 0.045 0.000 1.137 193 R CA 1.356 57.510 56.100 0.090 0.000 0.951 193 R CB -0.008 30.349 30.300 0.095 0.000 0.851 193 R HN 0.604 nan 8.270 nan 0.000 0.434 194 E N 0.688 120.903 120.200 0.025 0.000 2.021 194 E HA -0.217 4.133 4.350 0.001 0.000 0.200 194 E C 1.947 178.520 176.600 -0.044 0.000 1.015 194 E CA 1.311 57.703 56.400 -0.012 0.000 0.824 194 E CB -0.130 29.563 29.700 -0.010 0.000 0.762 194 E HN 0.227 nan 8.360 nan 0.000 0.454 195 K N 0.462 120.857 120.400 -0.008 0.000 2.074 195 K HA -0.120 4.201 4.320 0.001 0.000 0.209 195 K C 2.068 178.711 176.600 0.072 0.000 1.048 195 K CA 1.252 57.545 56.287 0.009 0.000 0.926 195 K CB -0.671 31.862 32.500 0.055 0.000 0.713 195 K HN 0.144 nan 8.250 nan 0.000 0.444 196 A N 1.645 124.517 122.820 0.087 0.000 1.930 196 A HA -0.164 4.157 4.320 0.001 0.000 0.217 196 A C 2.385 179.822 177.584 -0.245 0.000 1.175 196 A CA 2.204 54.306 52.037 0.109 0.000 0.627 196 A CB -0.672 18.408 19.000 0.133 0.000 0.815 196 A HN 0.463 nan 8.150 nan 0.000 0.443 197 S N -0.090 115.288 115.700 -0.536 0.000 2.383 197 S HA -0.152 4.319 4.470 0.001 0.000 0.229 197 S C 1.650 175.776 174.600 -0.790 0.000 1.030 197 S CA 1.454 58.907 58.200 -1.245 0.000 1.002 197 S CB -1.098 61.826 63.200 -0.461 0.000 0.829 197 S HN 0.281 nan 8.310 nan 0.000 0.467 198 V N 0.540 120.194 119.914 -0.435 0.000 2.660 198 V HA -0.125 3.996 4.120 0.001 0.000 0.257 198 V C 1.559 177.305 176.094 -0.580 0.000 1.088 198 V CA 1.619 63.638 62.300 -0.469 0.000 1.106 198 V CB -1.097 30.388 31.823 -0.563 0.000 0.686 198 V HN 0.595 nan 8.190 nan 0.000 0.481 199 F N -2.560 117.268 119.950 -0.205 0.000 2.641 199 F HA 0.318 4.845 4.527 0.001 0.000 0.302 199 F C 0.590 176.467 175.800 0.128 0.000 1.098 199 F CA -0.887 57.087 58.000 -0.044 0.000 1.318 199 F CB -0.054 38.953 39.000 0.013 0.000 1.035 199 F HN 0.050 nan 8.300 nan 0.000 0.551 200 Y N 1.156 121.557 120.300 0.168 0.000 2.397 200 Y HA 0.185 4.735 4.550 -0.000 0.000 0.335 200 Y C 0.869 176.837 175.900 0.113 0.000 1.213 200 Y CA -1.540 56.645 58.100 0.142 0.000 1.391 200 Y CB 0.200 38.718 38.460 0.097 0.000 1.293 200 Y HN -0.156 nan 8.280 nan 0.000 0.557 201 K N 1.013 121.584 120.400 0.285 0.000 2.453 201 K HA -0.031 4.289 4.320 0.001 0.000 0.280 201 K C 0.900 177.574 176.600 0.123 0.000 1.045 201 K CA 0.706 57.099 56.287 0.177 0.000 1.059 201 K CB 0.249 32.831 32.500 0.137 0.000 0.901 201 K HN 0.799 nan 8.250 nan 0.000 0.475 202 T N 1.382 115.987 114.554 0.085 0.000 3.054 202 T HA 0.094 4.445 4.350 0.001 0.000 0.259 202 T C 0.453 175.168 174.700 0.025 0.000 1.092 202 T CA 0.678 62.803 62.100 0.042 0.000 1.121 202 T CB -0.659 68.211 68.868 0.003 0.000 0.912 202 T HN 0.757 nan 8.240 nan 0.000 0.489 203 E N 0.971 121.189 120.200 0.030 0.000 2.267 203 E HA -0.110 4.241 4.350 0.001 0.000 0.229 203 E C 0.302 176.903 176.600 0.001 0.000 1.193 203 E CA 1.576 57.988 56.400 0.020 0.000 0.695 203 E CB -2.734 26.977 29.700 0.019 0.000 1.219 203 E HN 1.031 nan 8.360 nan 0.000 0.391 204 E N -2.483 117.712 120.200 -0.009 0.000 2.574 204 E HA 0.440 4.791 4.350 0.001 0.000 0.234 204 E C -0.364 176.209 176.600 -0.046 0.000 1.660 204 E CA -0.003 56.381 56.400 -0.027 0.000 1.840 204 E CB -0.054 29.625 29.700 -0.035 0.000 1.890 204 E HN 0.835 nan 8.360 nan 0.000 1.073 205 S N -0.324 115.341 115.700 -0.058 0.000 2.584 205 S HA 0.419 4.890 4.470 0.001 0.000 0.282 205 S C -1.014 173.542 174.600 -0.073 0.000 1.138 205 S CA -0.064 58.091 58.200 -0.076 0.000 0.987 205 S CB 1.541 64.691 63.200 -0.083 0.000 1.137 205 S HN 0.692 nan 8.310 nan 0.000 0.457 206 S N 0.609 116.281 115.700 -0.047 0.000 3.022 206 S HA 0.410 4.880 4.470 0.001 0.000 0.247 206 S C 1.050 175.687 174.600 0.062 0.000 0.845 206 S CA 0.152 58.332 58.200 -0.034 0.000 1.104 206 S CB 0.086 63.230 63.200 -0.092 0.000 1.228 206 S HN 0.767 nan 8.310 nan 0.000 0.532 207 A N 2.347 125.209 122.820 0.070 0.000 1.858 207 A HA 0.292 4.613 4.320 0.001 0.000 0.216 207 A C 2.476 180.187 177.584 0.212 0.000 1.190 207 A CA 1.820 53.968 52.037 0.185 0.000 0.617 207 A CB -1.500 17.554 19.000 0.089 0.000 0.827 207 A HN 1.319 nan 8.150 nan 0.000 0.443 208 A N -1.098 121.815 122.820 0.155 0.000 1.958 208 A HA -0.281 4.040 4.320 0.001 0.000 0.221 208 A C 2.036 179.683 177.584 0.105 0.000 1.178 208 A CA 1.856 53.976 52.037 0.138 0.000 0.642 208 A CB -1.104 17.973 19.000 0.127 0.000 0.816 208 A HN 0.764 nan 8.150 nan 0.000 0.453 209 H N -1.322 117.735 119.070 -0.021 0.000 2.428 209 H HA 0.009 4.565 4.556 0.001 0.000 0.296 209 H C 2.139 177.377 175.328 -0.149 0.000 1.062 209 H CA 1.514 57.518 56.048 -0.073 0.000 1.350 209 H CB -0.083 29.634 29.762 -0.075 0.000 1.403 209 H HN 0.518 nan 8.280 nan 0.000 0.533 210 M N -0.183 119.377 119.600 -0.066 0.000 2.132 210 M HA -0.124 4.357 4.480 0.001 0.000 0.263 210 M C 2.346 178.440 176.300 -0.344 0.000 1.065 210 M CA 1.315 56.382 55.300 -0.389 0.000 1.122 210 M CB -0.320 32.025 32.600 -0.425 0.000 1.365 210 M HN 0.088 nan 8.290 nan 0.000 0.411 211 T N 0.795 115.313 114.554 -0.061 0.000 2.652 211 T HA -0.117 4.233 4.350 0.001 0.000 0.267 211 T C 1.911 176.580 174.700 -0.051 0.000 1.039 211 T CA 1.536 63.665 62.100 0.049 0.000 1.153 211 T CB -0.306 68.667 68.868 0.176 0.000 0.863 211 T HN 0.145 nan 8.240 nan 0.000 0.428 212 V N 0.797 120.655 119.914 -0.093 0.000 2.346 212 V HA -0.046 4.075 4.120 0.001 0.000 0.244 212 V C 2.607 178.601 176.094 -0.167 0.000 1.037 212 V CA 1.397 63.620 62.300 -0.128 0.000 1.029 212 V CB -0.517 31.209 31.823 -0.163 0.000 0.663 212 V HN 0.283 nan 8.190 nan 0.000 0.454 213 R N 0.947 121.324 120.500 -0.204 0.000 2.083 213 R HA -0.157 4.184 4.340 0.001 0.000 0.237 213 R C 2.583 178.735 176.300 -0.247 0.000 1.137 213 R CA 1.841 57.812 56.100 -0.214 0.000 0.951 213 R CB -0.468 29.699 30.300 -0.223 0.000 0.851 213 R HN 0.686 nan 8.270 nan 0.000 0.434 214 S N -1.238 114.265 115.700 -0.328 0.000 2.447 214 S HA 0.015 4.486 4.470 0.001 0.000 0.233 214 S C 1.479 175.937 174.600 -0.237 0.000 1.006 214 S CA 0.801 58.816 58.200 -0.309 0.000 0.957 214 S CB 0.309 63.322 63.200 -0.313 0.000 0.773 214 S HN 0.560 nan 8.310 nan 0.000 0.507 215 G N 0.873 109.560 108.800 -0.189 0.000 2.157 215 G HA2 -0.227 3.734 3.960 0.001 0.000 0.239 215 G HA3 -0.227 3.734 3.960 0.001 0.000 0.239 215 G C 0.546 175.357 174.900 -0.148 0.000 0.982 215 G CA 0.242 45.242 45.100 -0.166 0.000 0.650 215 G HN 0.527 nan 8.290 nan 0.000 0.527 216 I N -0.310 120.198 120.570 -0.103 0.000 2.286 216 I HA -0.143 4.028 4.170 0.001 0.000 0.248 216 I C 2.859 178.979 176.117 0.005 0.000 1.115 216 I CA 1.287 62.574 61.300 -0.021 0.000 1.392 216 I CB -0.237 37.843 38.000 0.132 0.000 1.065 216 I HN 0.145 nan 8.210 nan 0.000 0.418 217 R N 1.612 122.110 120.500 -0.003 0.000 2.159 217 R HA -0.152 4.189 4.340 0.001 0.000 0.237 217 R C 1.754 178.041 176.300 -0.022 0.000 1.131 217 R CA 1.375 57.477 56.100 0.004 0.000 0.982 217 R CB -0.228 30.063 30.300 -0.015 0.000 0.868 217 R HN 0.423 nan 8.270 nan 0.000 0.453 218 K N -0.462 119.902 120.400 -0.059 0.000 2.426 218 K HA 0.110 4.431 4.320 0.001 0.000 0.193 218 K C 1.939 178.481 176.600 -0.097 0.000 1.028 218 K CA 0.174 56.416 56.287 -0.076 0.000 1.047 218 K CB 0.232 32.675 32.500 -0.096 0.000 0.821 218 K HN 0.153 nan 8.250 nan 0.000 0.513 219 I N 0.796 121.303 120.570 -0.104 0.000 2.113 219 I HA -0.212 3.959 4.170 0.001 0.000 0.238 219 I C 0.932 176.971 176.117 -0.130 0.000 1.070 219 I CA 1.301 62.506 61.300 -0.159 0.000 1.332 219 I CB 0.049 37.936 38.000 -0.189 0.000 1.044 219 I HN 0.038 nan 8.210 nan 0.000 0.402 220 L N 0.738 121.929 121.223 -0.053 0.000 2.556 220 L HA 0.266 4.606 4.340 0.001 0.000 0.243 220 L C -1.838 175.045 176.870 0.021 0.000 1.331 220 L CA -1.305 53.509 54.840 -0.043 0.000 0.927 220 L CB 0.872 42.926 42.059 -0.008 0.000 1.219 220 L HN -0.119 nan 8.230 nan 0.000 0.490 221 P HA -0.233 nan 4.420 nan 0.000 0.218 221 P C 1.004 178.326 177.300 0.036 0.000 1.154 221 P CA 1.598 64.704 63.100 0.010 0.000 0.872 221 P CB 0.206 31.901 31.700 -0.009 0.000 0.790 222 K N -0.653 119.781 120.400 0.056 0.000 2.444 222 K HA 0.089 4.410 4.320 0.001 0.000 0.193 222 K C 0.795 177.452 176.600 0.096 0.000 1.024 222 K CA 0.074 56.403 56.287 0.071 0.000 1.077 222 K CB -0.046 32.500 32.500 0.077 0.000 0.833 222 K HN 0.255 nan 8.250 nan 0.000 0.517 223 S N 0.660 116.433 115.700 0.122 0.000 2.601 223 S HA 0.155 4.625 4.470 0.001 0.000 0.271 223 S C -0.176 174.491 174.600 0.111 0.000 1.305 223 S CA -0.827 57.461 58.200 0.146 0.000 1.022 223 S CB 1.438 64.763 63.200 0.208 0.000 0.940 223 S HN 0.081 nan 8.310 nan 0.000 0.525 224 E N 1.278 121.540 120.200 0.104 0.000 2.200 224 E HA 0.388 4.739 4.350 0.001 0.000 0.283 224 E C -0.743 175.916 176.600 0.099 0.000 1.015 224 E CA -0.384 56.066 56.400 0.084 0.000 0.819 224 E CB 0.694 30.434 29.700 0.066 0.000 1.081 224 E HN 0.605 nan 8.360 nan 0.000 0.397 225 I N 3.006 123.633 120.570 0.094 0.000 2.392 225 I HA 0.206 4.377 4.170 0.001 0.000 0.295 225 I C -0.259 175.912 176.117 0.090 0.000 0.985 225 I CA -0.722 60.644 61.300 0.109 0.000 1.221 225 I CB 1.509 39.584 38.000 0.125 0.000 1.366 225 I HN 0.503 nan 8.210 nan 0.000 0.467 226 C N 6.439 125.791 119.300 0.088 0.000 2.409 226 C HA 0.440 4.901 4.460 0.001 0.000 0.297 226 C C -0.482 174.542 174.990 0.057 0.000 1.083 226 C CA -0.736 58.319 59.018 0.060 0.000 1.515 226 C CB -1.140 26.617 27.740 0.029 0.000 1.869 226 C HN 0.805 nan 8.230 nan 0.000 0.413 227 D N 2.615 123.058 120.400 0.073 0.000 2.277 227 D HA 0.649 5.289 4.640 0.001 0.000 0.250 227 D C -0.825 175.494 176.300 0.031 0.000 1.032 227 D CA -0.488 53.533 54.000 0.034 0.000 0.947 227 D CB 1.019 41.933 40.800 0.190 0.000 1.159 227 D HN 0.376 nan 8.370 nan 0.000 0.460 228 F N -0.467 119.284 119.950 -0.332 0.000 2.604 228 F HA 0.254 4.782 4.527 0.001 0.000 0.316 228 F C -1.309 174.247 175.800 -0.407 0.000 1.136 228 F CA -0.759 57.024 58.000 -0.361 0.000 0.989 228 F CB 2.033 40.740 39.000 -0.487 0.000 1.258 228 F HN 0.433 nan 8.300 nan 0.000 0.451 229 E N 6.032 125.922 120.200 -0.517 0.000 2.081 229 E HA 0.304 4.655 4.350 0.001 0.000 0.276 229 E C -1.048 175.425 176.600 -0.211 0.000 0.950 229 E CA -0.453 55.851 56.400 -0.160 0.000 0.776 229 E CB 0.723 30.394 29.700 -0.048 0.000 1.094 229 E HN 0.456 nan 8.360 nan 0.000 0.402 230 F N 2.238 122.349 119.950 0.268 0.000 2.299 230 F HA 0.198 4.725 4.527 0.001 0.000 0.293 230 F C 0.979 176.879 175.800 0.167 0.000 1.252 230 F CA -0.135 58.050 58.000 0.309 0.000 1.160 230 F CB 0.510 39.666 39.000 0.261 0.000 1.405 230 F HN 0.434 nan 8.300 nan 0.000 0.517 231 E N -0.796 119.650 120.200 0.411 0.000 2.314 231 E HA 0.415 4.766 4.350 0.001 0.000 0.272 231 E C -2.530 174.167 176.600 0.161 0.000 0.884 231 E CA -1.799 54.734 56.400 0.222 0.000 0.753 231 E CB 1.557 31.355 29.700 0.164 0.000 1.213 231 E HN 0.209 nan 8.360 nan 0.000 0.432 232 P HA 0.088 nan 4.420 nan 0.000 0.225 232 P C -0.323 177.057 177.300 0.133 0.000 1.156 232 P CA 0.326 63.486 63.100 0.100 0.000 0.787 232 P CB 0.322 32.059 31.700 0.061 0.000 0.802 233 C N -2.401 117.000 119.300 0.169 0.000 3.332 233 C HA 0.792 5.253 4.460 0.001 0.000 0.329 233 C C -0.867 174.303 174.990 0.300 0.000 1.434 233 C CA 0.600 59.751 59.018 0.221 0.000 1.314 233 C CB 1.212 29.063 27.740 0.185 0.000 1.664 233 C HN 0.513 nan 8.230 nan 0.000 0.457 234 G N 1.452 110.473 108.800 0.368 0.000 2.742 234 G HA2 0.294 4.254 3.960 0.001 0.000 0.686 234 G HA3 0.294 4.254 3.960 0.001 0.000 0.686 234 G C -1.693 173.572 174.900 0.609 0.000 1.220 234 G CA -0.029 45.350 45.100 0.466 0.000 0.783 234 G HN 1.822 nan 8.290 nan 0.000 0.646 235 Y N 1.068 121.616 120.300 0.414 0.000 2.512 235 Y HA 0.828 5.379 4.550 0.002 0.000 0.348 235 Y C -0.154 175.945 175.900 0.333 0.000 0.990 235 Y CA -0.224 58.080 58.100 0.339 0.000 1.033 235 Y CB 2.436 41.119 38.460 0.372 0.000 1.259 235 Y HN 1.322 nan 8.280 nan 0.000 0.461 236 S N 5.187 120.589 115.700 -0.495 0.000 2.550 236 S HA 0.856 5.327 4.470 0.001 0.000 0.270 236 S C -1.533 172.753 174.600 -0.524 0.000 1.145 236 S CA -0.602 57.466 58.200 -0.221 0.000 0.852 236 S CB 1.072 64.350 63.200 0.129 0.000 1.119 236 S HN 0.920 nan 8.310 nan 0.000 0.465 237 M N 1.817 121.349 119.600 -0.115 0.000 2.603 237 M HA 0.624 5.105 4.480 0.001 0.000 0.275 237 M C -1.870 174.504 176.300 0.123 0.000 1.226 237 M CA -0.360 54.919 55.300 -0.034 0.000 0.870 237 M CB 0.902 33.528 32.600 0.043 0.000 1.716 237 M HN 0.499 nan 8.290 nan 0.000 0.482 238 N N -0.075 118.700 118.700 0.124 0.000 2.262 238 N HA 0.880 5.621 4.740 0.001 0.000 0.295 238 N C -1.797 173.839 175.510 0.209 0.000 1.161 238 N CA -0.924 52.255 53.050 0.215 0.000 0.767 238 N CB 2.395 40.941 38.487 0.098 0.000 1.499 238 N HN 0.968 nan 8.380 nan 0.000 0.476 239 S N 0.418 116.279 115.700 0.268 0.000 2.549 239 S HA 0.736 5.206 4.470 0.001 0.000 0.280 239 S C -0.870 173.866 174.600 0.228 0.000 1.109 239 S CA -0.864 57.466 58.200 0.217 0.000 0.905 239 S CB 0.993 64.321 63.200 0.213 0.000 1.081 239 S HN 0.550 nan 8.310 nan 0.000 0.477 240 I N -1.110 119.563 120.570 0.171 0.000 2.689 240 I HA 0.794 4.965 4.170 0.001 0.000 0.299 240 I C -0.691 175.488 176.117 0.104 0.000 1.059 240 I CA -0.647 60.731 61.300 0.130 0.000 1.055 240 I CB 2.175 40.235 38.000 0.100 0.000 1.243 240 I HN 0.939 nan 8.210 nan 0.000 0.425 241 E N 4.365 124.603 120.200 0.062 0.000 3.079 241 E HA 0.453 4.803 4.350 0.001 0.000 0.329 241 E C 0.049 176.644 176.600 -0.009 0.000 1.166 241 E CA 0.281 56.713 56.400 0.053 0.000 0.876 241 E CB 0.501 30.276 29.700 0.125 0.000 1.479 241 E HN 1.243 nan 8.360 nan 0.000 0.384 242 G N 1.443 110.249 108.800 0.010 0.000 2.520 242 G HA2 -0.343 3.618 3.960 0.001 0.000 0.248 242 G HA3 -0.343 3.618 3.960 0.001 0.000 0.248 242 G C 0.782 175.696 174.900 0.025 0.000 1.161 242 G CA -0.011 45.094 45.100 0.009 0.000 0.946 242 G HN 0.779 nan 8.290 nan 0.000 0.565 243 A N 0.407 123.245 122.820 0.031 0.000 2.251 243 A HA 0.720 5.041 4.320 0.001 0.000 0.209 243 A C 1.461 179.082 177.584 0.062 0.000 1.187 243 A CA 1.865 53.986 52.037 0.140 0.000 0.823 243 A CB -0.552 18.516 19.000 0.112 0.000 0.846 243 A HN 2.361 nan 8.150 nan 0.000 0.486 244 A N 0.483 123.222 122.820 -0.135 0.000 2.320 244 A HA 0.573 4.894 4.320 0.001 0.000 0.287 244 A C 0.220 177.682 177.584 -0.204 0.000 1.181 244 A CA 0.143 51.959 52.037 -0.368 0.000 0.831 244 A CB 0.129 18.531 19.000 -0.998 0.000 1.102 244 A HN 1.222 nan 8.150 nan 0.000 0.513 245 V N 0.361 120.184 119.914 -0.151 0.000 3.158 245 V HA 1.010 5.131 4.120 0.001 0.000 0.311 245 V C -0.213 175.851 176.094 -0.050 0.000 1.181 245 V CA -0.059 62.177 62.300 -0.107 0.000 1.054 245 V CB 1.571 33.111 31.823 -0.471 0.000 1.085 245 V HN 1.779 nan 8.190 nan 0.000 0.446 246 S N -0.193 115.488 115.700 -0.031 0.000 2.567 246 S HA 0.793 5.264 4.470 0.001 0.000 0.270 246 S C -0.812 173.806 174.600 0.030 0.000 1.152 246 S CA 0.009 58.152 58.200 -0.094 0.000 0.835 246 S CB 1.696 64.912 63.200 0.026 0.000 1.115 246 S HN 1.984 nan 8.310 nan 0.000 0.459 247 T N 1.112 115.600 114.554 -0.111 0.000 2.982 247 T HA 0.648 4.998 4.350 0.001 0.000 0.321 247 T C -1.819 172.772 174.700 -0.183 0.000 1.229 247 T CA -0.582 61.535 62.100 0.027 0.000 1.044 247 T CB 0.839 69.844 68.868 0.229 0.000 1.184 247 T HN 0.722 nan 8.240 nan 0.000 0.477 248 I N 3.906 124.457 120.570 -0.032 0.000 2.582 248 I HA 0.465 4.635 4.170 0.001 0.000 0.292 248 I C -0.741 175.448 176.117 0.119 0.000 1.066 248 I CA -0.891 60.408 61.300 -0.002 0.000 1.053 248 I CB 2.158 40.351 38.000 0.322 0.000 1.241 248 I HN 0.741 nan 8.210 nan 0.000 0.421 249 H N 6.185 125.316 119.070 0.102 0.000 2.609 249 H HA 0.657 5.213 4.556 0.001 0.000 0.344 249 H C -1.025 174.337 175.328 0.056 0.000 1.040 249 H CA -0.800 55.326 56.048 0.130 0.000 1.216 249 H CB 2.301 32.161 29.762 0.163 0.000 1.529 249 H HN 0.340 nan 8.280 nan 0.000 0.519 250 I N 2.244 122.956 120.570 0.236 0.000 2.582 250 I HA 0.259 4.430 4.170 0.001 0.000 0.292 250 I C -0.469 175.749 176.117 0.168 0.000 1.066 250 I CA -0.543 60.788 61.300 0.051 0.000 1.053 250 I CB 2.451 40.306 38.000 -0.240 0.000 1.241 250 I HN 0.557 nan 8.210 nan 0.000 0.421 251 T N 6.282 120.932 114.554 0.160 0.000 2.977 251 T HA 0.262 4.613 4.350 0.001 0.000 0.346 251 T C -2.055 172.774 174.700 0.216 0.000 1.140 251 T CA -1.099 61.127 62.100 0.211 0.000 1.040 251 T CB 1.517 70.522 68.868 0.228 0.000 1.046 251 T HN 0.319 nan 8.240 nan 0.000 0.494 252 P HA -0.073 nan 4.420 nan 0.000 0.217 252 P C 0.481 178.008 177.300 0.379 0.000 1.150 252 P CA 0.384 63.698 63.100 0.356 0.000 0.832 252 P CB 0.068 32.079 31.700 0.519 0.000 0.787 253 E N 1.514 121.899 120.200 0.308 0.000 3.695 253 E HA -0.214 4.136 4.350 0.001 0.000 0.267 253 E C -0.086 176.709 176.600 0.325 0.000 0.810 253 E CA -0.019 56.542 56.400 0.268 0.000 0.975 253 E CB -0.381 29.455 29.700 0.226 0.000 0.880 253 E HN 0.111 nan 8.360 nan 0.000 0.570 254 D N 3.284 123.853 120.400 0.281 0.000 2.455 254 D HA 0.075 4.716 4.640 0.001 0.000 0.241 254 D C 1.167 177.597 176.300 0.217 0.000 1.138 254 D CA 1.533 55.675 54.000 0.237 0.000 0.877 254 D CB 0.781 41.688 40.800 0.179 0.000 1.187 254 D HN 0.745 nan 8.370 nan 0.000 0.451 255 G N 3.050 111.860 108.800 0.016 0.000 2.284 255 G HA2 -0.291 3.670 3.960 0.001 0.000 0.247 255 G HA3 -0.291 3.670 3.960 0.001 0.000 0.247 255 G C 0.520 174.958 174.900 -0.770 0.000 1.012 255 G CA 0.355 45.229 45.100 -0.377 0.000 0.618 255 G HN 0.463 nan 8.290 nan 0.000 0.521 256 F N 2.324 122.331 119.950 0.095 0.000 2.677 256 F HA 0.394 4.922 4.527 0.001 0.000 0.388 256 F C 0.987 176.862 175.800 0.125 0.000 1.400 256 F CA -0.272 57.784 58.000 0.094 0.000 1.162 256 F CB 0.131 39.173 39.000 0.070 0.000 1.135 256 F HN 0.218 nan 8.300 nan 0.000 0.516 257 T N -1.768 112.918 114.554 0.219 0.000 2.918 257 T HA 0.396 4.746 4.350 0.001 0.000 0.302 257 T C -0.960 173.889 174.700 0.248 0.000 1.045 257 T CA -0.179 62.048 62.100 0.211 0.000 1.114 257 T CB 1.706 70.666 68.868 0.154 0.000 0.965 257 T HN 0.332 nan 8.240 nan 0.000 0.540 258 Y N 0.465 120.793 120.300 0.045 0.000 2.474 258 Y HA 0.515 5.066 4.550 0.001 0.000 0.326 258 Y C -1.605 174.238 175.900 -0.096 0.000 1.160 258 Y CA -0.921 57.182 58.100 0.005 0.000 1.056 258 Y CB 1.077 39.569 38.460 0.053 0.000 1.330 258 Y HN 1.162 nan 8.280 nan 0.000 0.447 259 A N 3.423 125.719 122.820 -0.872 0.000 2.488 259 A HA 0.774 5.094 4.320 0.001 0.000 0.298 259 A C -1.339 175.646 177.584 -0.999 0.000 1.044 259 A CA -0.128 51.360 52.037 -0.915 0.000 0.693 259 A CB 1.276 19.493 19.000 -1.305 0.000 1.272 259 A HN 1.285 nan 8.150 nan 0.000 0.402 260 S N 0.945 116.253 115.700 -0.653 0.000 2.526 260 S HA 0.859 5.329 4.470 0.001 0.000 0.293 260 S C -0.962 173.528 174.600 -0.183 0.000 1.092 260 S CA -0.564 57.405 58.200 -0.385 0.000 0.980 260 S CB 1.485 64.579 63.200 -0.176 0.000 1.048 260 S HN 1.513 nan 8.310 nan 0.000 0.483 261 F N 1.431 121.262 119.950 -0.198 0.000 2.556 261 F HA 0.740 5.268 4.527 0.001 0.000 0.314 261 F C -0.646 175.116 175.800 -0.063 0.000 1.106 261 F CA -0.517 57.419 58.000 -0.107 0.000 0.911 261 F CB 1.786 40.753 39.000 -0.055 0.000 1.190 261 F HN 0.937 nan 8.300 nan 0.000 0.448 262 E N 3.494 123.046 120.200 -1.080 0.000 2.331 262 E HA 0.599 4.949 4.350 0.001 0.000 0.275 262 E C -1.963 174.098 176.600 -0.899 0.000 0.895 262 E CA -0.722 55.257 56.400 -0.700 0.000 0.753 262 E CB 2.045 31.565 29.700 -0.300 0.000 1.216 262 E HN 0.704 nan 8.360 nan 0.000 0.434 263 S N 1.677 117.112 115.700 -0.442 0.000 2.541 263 S HA 0.724 5.194 4.470 0.001 0.000 0.280 263 S C -1.247 173.363 174.600 0.016 0.000 1.112 263 S CA -0.649 57.466 58.200 -0.141 0.000 0.925 263 S CB 1.831 65.111 63.200 0.134 0.000 1.067 263 S HN 0.256 nan 8.310 nan 0.000 0.479 264 V N 1.963 121.890 119.914 0.021 0.000 2.686 264 V HA 0.793 4.913 4.120 0.001 0.000 0.306 264 V C 1.005 177.076 176.094 -0.038 0.000 1.065 264 V CA 0.149 62.447 62.300 -0.005 0.000 0.894 264 V CB 0.919 32.677 31.823 -0.108 0.000 1.004 264 V HN 1.772 nan 8.190 nan 0.000 0.424 265 G N 3.608 112.410 108.800 0.003 0.000 2.176 265 G HA2 -0.246 3.714 3.960 0.001 0.000 0.232 265 G HA3 -0.246 3.714 3.960 0.001 0.000 0.232 265 G C -0.202 174.610 174.900 -0.146 0.000 0.986 265 G CA -0.166 44.880 45.100 -0.090 0.000 0.643 265 G HN 0.608 nan 8.290 nan 0.000 0.522 266 Y N 1.238 121.576 120.300 0.062 0.000 2.335 266 Y HA 0.502 5.053 4.550 0.001 0.000 0.331 266 Y C 0.831 176.731 175.900 0.001 0.000 1.094 266 Y CA -0.788 57.333 58.100 0.036 0.000 1.253 266 Y CB 0.763 39.244 38.460 0.035 0.000 1.203 266 Y HN 0.105 nan 8.280 nan 0.000 0.508 267 N N 4.871 123.643 118.700 0.119 0.000 2.470 267 N HA 0.084 4.825 4.740 0.001 0.000 0.268 267 N C -1.986 173.474 175.510 -0.083 0.000 1.136 267 N CA -1.750 51.306 53.050 0.010 0.000 0.961 267 N CB 1.394 39.897 38.487 0.028 0.000 1.067 267 N HN 0.317 nan 8.380 nan 0.000 0.468 268 P HA -0.095 nan 4.420 nan 0.000 0.220 268 P C 0.711 177.929 177.300 -0.136 0.000 1.148 268 P CA 1.333 64.254 63.100 -0.297 0.000 0.803 268 P CB 0.452 31.822 31.700 -0.550 0.000 0.782 269 K N -0.572 119.772 120.400 -0.093 0.000 1.967 269 K HA -0.108 4.212 4.320 0.001 0.000 0.212 269 K C 2.291 178.880 176.600 -0.019 0.000 1.044 269 K CA 2.247 58.511 56.287 -0.038 0.000 0.942 269 K CB -1.423 31.069 32.500 -0.013 0.000 0.726 269 K HN 0.232 nan 8.250 nan 0.000 0.440 270 T N -0.280 114.275 114.554 0.000 0.000 2.737 270 T HA -0.138 4.212 4.350 0.001 0.000 0.265 270 T C 1.069 175.777 174.700 0.013 0.000 1.038 270 T CA 0.722 62.832 62.100 0.016 0.000 1.144 270 T CB -0.055 68.837 68.868 0.040 0.000 0.866 270 T HN 0.000 nan 8.240 nan 0.000 0.434 271 M N 2.741 122.354 119.600 0.022 0.000 2.206 271 M HA 0.368 4.848 4.480 0.001 0.000 0.353 271 M C -0.812 175.462 176.300 -0.043 0.000 1.242 271 M CA -0.623 54.676 55.300 -0.001 0.000 1.179 271 M CB 0.155 32.782 32.600 0.045 0.000 1.374 271 M HN 0.175 nan 8.290 nan 0.000 0.427 272 E N 3.173 123.343 120.200 -0.050 0.000 2.415 272 E HA -0.056 4.294 4.350 0.001 0.000 0.260 272 E C 0.781 177.341 176.600 -0.066 0.000 1.016 272 E CA -0.243 56.124 56.400 -0.055 0.000 0.924 272 E CB 0.802 30.475 29.700 -0.045 0.000 0.961 272 E HN 0.731 nan 8.360 nan 0.000 0.459 273 L N 5.037 126.225 121.223 -0.058 0.000 1.955 273 L HA -0.144 4.197 4.340 0.001 0.000 0.213 273 L C 2.075 178.908 176.870 -0.062 0.000 1.072 273 L CA 2.692 57.502 54.840 -0.050 0.000 0.755 273 L CB -1.123 40.922 42.059 -0.023 0.000 0.888 273 L HN 0.754 nan 8.230 nan 0.000 0.432 274 G N -0.664 108.110 108.800 -0.044 0.000 2.574 274 G HA2 -0.287 3.674 3.960 0.001 0.000 0.220 274 G HA3 -0.287 3.674 3.960 0.001 0.000 0.220 274 G C -0.606 174.241 174.900 -0.087 0.000 1.173 274 G CA 1.205 46.274 45.100 -0.053 0.000 0.772 274 G HN 0.410 nan 8.290 nan 0.000 0.585 275 P HA -0.066 nan 4.420 nan 0.000 0.215 275 P C 2.080 179.292 177.300 -0.146 0.000 1.157 275 P CA 0.731 63.771 63.100 -0.100 0.000 0.868 275 P CB -0.161 31.490 31.700 -0.082 0.000 0.788 276 L N -0.231 120.899 121.223 -0.155 0.000 1.990 276 L HA -0.166 4.175 4.340 0.001 0.000 0.213 276 L C 2.120 178.815 176.870 -0.292 0.000 1.072 276 L CA 2.045 56.755 54.840 -0.217 0.000 0.755 276 L CB -1.320 40.627 42.059 -0.187 0.000 0.889 276 L HN -0.179 nan 8.230 nan 0.000 0.432 277 V N -0.014 119.752 119.914 -0.247 0.000 2.407 277 V HA -0.273 3.848 4.120 0.001 0.000 0.248 277 V C 2.526 178.403 176.094 -0.362 0.000 1.055 277 V CA 2.050 64.162 62.300 -0.313 0.000 1.049 277 V CB -0.771 30.907 31.823 -0.243 0.000 0.662 277 V HN 0.539 nan 8.190 nan 0.000 0.455 278 E N -0.197 119.841 120.200 -0.270 0.000 2.150 278 E HA -0.172 4.178 4.350 0.001 0.000 0.193 278 E C 2.437 178.892 176.600 -0.243 0.000 0.985 278 E CA 0.769 57.028 56.400 -0.235 0.000 0.814 278 E CB -0.169 29.445 29.700 -0.145 0.000 0.752 278 E HN 0.543 nan 8.360 nan 0.000 0.466 279 R N 0.497 120.843 120.500 -0.256 0.000 2.115 279 R HA -0.069 4.271 4.340 0.001 0.000 0.230 279 R C 2.370 178.470 176.300 -0.333 0.000 1.111 279 R CA 0.800 56.745 56.100 -0.260 0.000 0.976 279 R CB -0.106 30.046 30.300 -0.247 0.000 0.870 279 R HN 0.062 nan 8.270 nan 0.000 0.445 280 V N 1.365 121.023 119.914 -0.426 0.000 2.323 280 V HA -0.186 3.935 4.120 0.001 0.000 0.244 280 V C 2.297 178.192 176.094 -0.332 0.000 1.041 280 V CA 1.432 63.452 62.300 -0.466 0.000 1.025 280 V CB -0.364 31.057 31.823 -0.669 0.000 0.656 280 V HN 0.264 nan 8.190 nan 0.000 0.451 281 L N 0.367 121.368 121.223 -0.370 0.000 2.131 281 L HA -0.148 4.192 4.340 0.001 0.000 0.210 281 L C 2.668 179.416 176.870 -0.203 0.000 1.092 281 L CA 1.340 55.987 54.840 -0.321 0.000 0.759 281 L CB -0.738 41.032 42.059 -0.483 0.000 0.903 281 L HN 0.377 nan 8.230 nan 0.000 0.435 282 A N -0.937 121.745 122.820 -0.230 0.000 2.076 282 A HA -0.214 4.107 4.320 0.001 0.000 0.220 282 A C 2.285 179.707 177.584 -0.270 0.000 1.160 282 A CA 1.756 53.676 52.037 -0.195 0.000 0.653 282 A CB -0.915 17.974 19.000 -0.184 0.000 0.801 282 A HN 0.580 nan 8.150 nan 0.000 0.455 283 C N -2.496 116.518 119.300 -0.477 0.000 2.485 283 C HA 0.212 4.673 4.460 0.001 0.000 0.277 283 C C 1.867 176.393 174.990 -0.774 0.000 1.376 283 C CA 0.477 59.044 59.018 -0.752 0.000 1.759 283 C CB -1.393 25.598 27.740 -1.249 0.000 1.970 283 C HN 0.676 nan 8.230 nan 0.000 0.509 284 F N -0.676 119.242 119.950 -0.053 0.000 2.778 284 F HA 0.197 4.724 4.527 0.001 0.000 0.314 284 F C 0.749 176.546 175.800 -0.006 0.000 1.073 284 F CA -0.219 57.763 58.000 -0.029 0.000 1.218 284 F CB -0.582 38.371 39.000 -0.078 0.000 1.037 284 F HN -0.024 nan 8.300 nan 0.000 0.594 285 E N 2.338 122.619 120.200 0.136 0.000 2.197 285 E HA -0.188 4.162 4.350 0.001 0.000 0.184 285 E C -2.478 174.255 176.600 0.222 0.000 1.439 285 E CA -0.258 56.245 56.400 0.172 0.000 0.688 285 E CB -1.314 28.445 29.700 0.098 0.000 1.090 285 E HN 0.209 nan 8.360 nan 0.000 0.341 286 P HA 0.082 nan 4.420 nan 0.000 0.281 286 P C 0.465 177.976 177.300 0.352 0.000 1.249 286 P CA 0.057 63.309 63.100 0.252 0.000 0.810 286 P CB 1.492 33.303 31.700 0.184 0.000 1.008 287 A N 2.078 125.041 122.820 0.238 0.000 1.972 287 A HA -0.111 4.210 4.320 0.001 0.000 0.219 287 A C 1.027 178.798 177.584 0.312 0.000 1.169 287 A CA 1.448 53.606 52.037 0.201 0.000 0.635 287 A CB -0.567 18.508 19.000 0.125 0.000 0.810 287 A HN 0.766 nan 8.150 nan 0.000 0.446 288 E N -2.396 118.021 120.200 0.362 0.000 2.447 288 E HA 0.583 4.934 4.350 0.001 0.000 0.279 288 E C -1.021 175.840 176.600 0.434 0.000 1.053 288 E CA -0.697 55.932 56.400 0.382 0.000 0.840 288 E CB 0.858 30.675 29.700 0.195 0.000 1.409 288 E HN 0.655 nan 8.360 nan 0.000 0.461 289 F N -1.847 118.162 119.950 0.099 0.000 2.765 289 F HA 0.609 5.137 4.527 0.001 0.000 0.313 289 F C -1.708 174.103 175.800 0.018 0.000 1.136 289 F CA -0.768 57.243 58.000 0.020 0.000 0.952 289 F CB 1.184 40.132 39.000 -0.088 0.000 1.268 289 F HN 0.336 nan 8.300 nan 0.000 0.441 290 S N 0.858 116.578 115.700 0.032 0.000 2.690 290 S HA 0.909 5.379 4.470 0.001 0.000 0.291 290 S C -1.066 173.513 174.600 -0.034 0.000 1.138 290 S CA -0.612 57.493 58.200 -0.158 0.000 1.013 290 S CB 1.932 65.104 63.200 -0.047 0.000 1.053 290 S HN 0.833 nan 8.310 nan 0.000 0.539 291 V N 0.581 120.385 119.914 -0.182 0.000 2.655 291 V HA 0.808 4.929 4.120 0.001 0.000 0.301 291 V C -0.580 175.408 176.094 -0.176 0.000 1.082 291 V CA -0.940 61.321 62.300 -0.065 0.000 0.899 291 V CB 1.034 32.889 31.823 0.053 0.000 1.014 291 V HN 0.936 nan 8.190 nan 0.000 0.429 292 A N 4.687 127.381 122.820 -0.210 0.000 2.318 292 A HA 0.949 5.270 4.320 0.001 0.000 0.317 292 A C -1.245 176.324 177.584 -0.025 0.000 1.159 292 A CA -0.608 51.287 52.037 -0.237 0.000 0.799 292 A CB 1.579 20.162 19.000 -0.695 0.000 1.194 292 A HN 1.141 nan 8.150 nan 0.000 0.479 293 L N 3.363 124.603 121.223 0.028 0.000 2.349 293 L HA 0.506 4.846 4.340 0.001 0.000 0.278 293 L C -0.649 176.305 176.870 0.140 0.000 0.996 293 L CA -0.158 54.750 54.840 0.113 0.000 0.825 293 L CB 1.389 43.518 42.059 0.115 0.000 1.243 293 L HN 0.837 nan 8.230 nan 0.000 0.412 294 H N 4.901 124.018 119.070 0.079 0.000 2.524 294 H HA 0.911 5.467 4.556 0.001 0.000 0.353 294 H C -1.750 173.526 175.328 -0.087 0.000 1.136 294 H CA -0.119 55.940 56.048 0.017 0.000 1.193 294 H CB 2.018 31.785 29.762 0.009 0.000 1.558 294 H HN 0.859 nan 8.280 nan 0.000 0.515 295 A N 3.697 125.858 122.820 -1.098 0.000 2.594 295 A HA 0.161 4.481 4.320 0.001 0.000 0.296 295 A C -1.100 176.034 177.584 -0.751 0.000 1.061 295 A CA -0.699 50.774 52.037 -0.941 0.000 0.689 295 A CB 1.283 19.578 19.000 -1.174 0.000 1.280 295 A HN 0.678 nan 8.150 nan 0.000 0.406 296 D N 1.640 121.759 120.400 -0.468 0.000 2.845 296 D HA 0.369 5.010 4.640 0.001 0.000 0.235 296 D C 0.195 176.383 176.300 -0.186 0.000 1.158 296 D CA 0.647 54.505 54.000 -0.236 0.000 0.990 296 D CB -0.275 40.460 40.800 -0.109 0.000 1.094 296 D HN 0.900 nan 8.370 nan 0.000 0.486 297 V N -1.768 118.030 119.914 -0.193 0.000 3.156 297 V HA 0.889 5.009 4.120 0.001 0.000 0.311 297 V C 0.065 176.131 176.094 -0.046 0.000 1.208 297 V CA -1.117 61.125 62.300 -0.096 0.000 1.063 297 V CB 0.989 32.770 31.823 -0.071 0.000 1.098 297 V HN 0.161 nan 8.190 nan 0.000 0.452 298 A N 0.429 123.246 122.820 -0.004 0.000 2.498 298 A HA 0.408 4.728 4.320 0.001 0.000 0.239 298 A C 1.250 178.851 177.584 0.028 0.000 1.068 298 A CA 0.721 52.767 52.037 0.015 0.000 0.766 298 A CB -0.199 18.817 19.000 0.027 0.000 1.003 298 A HN 1.157 nan 8.150 nan 0.000 0.497 299 T N 1.951 116.526 114.554 0.034 0.000 2.788 299 T HA -0.112 4.239 4.350 0.001 0.000 0.268 299 T C 1.849 176.599 174.700 0.083 0.000 1.044 299 T CA 1.589 63.720 62.100 0.053 0.000 1.139 299 T CB -0.103 68.796 68.868 0.052 0.000 0.867 299 T HN 0.622 nan 8.240 nan 0.000 0.454 300 K N 0.950 121.395 120.400 0.075 0.000 2.097 300 K HA 0.043 4.363 4.320 0.001 0.000 0.206 300 K C 2.179 178.838 176.600 0.099 0.000 1.049 300 K CA 0.710 57.050 56.287 0.088 0.000 0.933 300 K CB -0.827 31.710 32.500 0.063 0.000 0.717 300 K HN 0.267 nan 8.250 nan 0.000 0.442 301 L N 1.177 122.452 121.223 0.087 0.000 2.027 301 L HA -0.065 4.276 4.340 0.001 0.000 0.206 301 L C 2.094 179.043 176.870 0.132 0.000 1.074 301 L CA 1.361 56.261 54.840 0.100 0.000 0.745 301 L CB -0.636 41.479 42.059 0.094 0.000 0.898 301 L HN 0.092 nan 8.230 nan 0.000 0.433 302 L N -0.563 120.738 121.223 0.130 0.000 1.989 302 L HA -0.263 4.078 4.340 0.001 0.000 0.211 302 L C 2.558 179.532 176.870 0.173 0.000 1.071 302 L CA 1.928 56.856 54.840 0.147 0.000 0.749 302 L CB -0.347 41.761 42.059 0.082 0.000 0.890 302 L HN 0.420 nan 8.230 nan 0.000 0.431 303 E N -0.710 119.616 120.200 0.210 0.000 2.153 303 E HA -0.290 4.060 4.350 0.001 0.000 0.194 303 E C 2.161 178.985 176.600 0.373 0.000 0.988 303 E CA 1.122 57.764 56.400 0.404 0.000 0.811 303 E CB -0.061 29.913 29.700 0.458 0.000 0.746 303 E HN 0.364 nan 8.360 nan 0.000 0.466 304 R N 0.964 121.592 120.500 0.213 0.000 2.090 304 R HA -0.085 4.255 4.340 0.001 0.000 0.228 304 R C 2.176 178.564 176.300 0.146 0.000 1.110 304 R CA 0.975 57.162 56.100 0.146 0.000 0.973 304 R CB -0.117 30.241 30.300 0.097 0.000 0.869 304 R HN 0.112 nan 8.270 nan 0.000 0.440 305 I N 0.057 120.717 120.570 0.149 0.000 2.252 305 I HA -0.312 3.859 4.170 0.001 0.000 0.245 305 I C 1.895 178.100 176.117 0.146 0.000 1.102 305 I CA 0.941 62.310 61.300 0.116 0.000 1.385 305 I CB -0.116 37.946 38.000 0.104 0.000 1.064 305 I HN 0.336 nan 8.210 nan 0.000 0.414 306 C N -0.008 119.423 119.300 0.220 0.000 2.522 306 C HA 0.037 4.497 4.460 0.001 0.000 0.271 306 C C 1.855 177.088 174.990 0.405 0.000 1.425 306 C CA 0.051 59.230 59.018 0.268 0.000 1.751 306 C CB -1.099 26.747 27.740 0.177 0.000 1.775 306 C HN 0.286 nan 8.230 nan 0.000 0.557 307 S N 1.425 117.330 115.700 0.342 0.000 4.175 307 S HA 0.275 4.746 4.470 0.001 0.000 0.193 307 S C -0.158 174.522 174.600 0.133 0.000 1.373 307 S CA 0.290 58.608 58.200 0.197 0.000 0.908 307 S CB -0.479 62.750 63.200 0.050 0.000 1.547 307 S HN 0.339 nan 8.310 nan 0.000 0.440 308 V N 2.128 122.151 119.914 0.182 0.000 2.623 308 V HA 0.319 4.439 4.120 0.001 0.000 0.304 308 V C -0.540 175.666 176.094 0.187 0.000 1.054 308 V CA -1.264 61.116 62.300 0.133 0.000 0.882 308 V CB 2.221 34.102 31.823 0.096 0.000 1.002 308 V HN 0.306 nan 8.190 nan 0.000 0.424 309 D N 2.364 122.854 120.400 0.151 0.000 2.341 309 D HA 0.415 5.056 4.640 0.001 0.000 0.245 309 D C -0.131 176.275 176.300 0.177 0.000 1.106 309 D CA 0.119 54.242 54.000 0.205 0.000 0.905 309 D CB 1.743 42.623 40.800 0.133 0.000 1.202 309 D HN 0.281 nan 8.370 nan 0.000 0.426 310 V N 2.259 122.316 119.914 0.238 0.000 2.481 310 V HA 0.160 4.280 4.120 0.001 0.000 0.286 310 V C 0.544 176.748 176.094 0.183 0.000 1.042 310 V CA -0.830 61.536 62.300 0.110 0.000 0.928 310 V CB 1.452 33.234 31.823 -0.068 0.000 0.986 310 V HN 0.386 nan 8.190 nan 0.000 0.462 311 K N 2.815 123.290 120.400 0.125 0.000 2.368 311 K HA 0.382 4.703 4.320 0.001 0.000 0.282 311 K C 1.129 177.859 176.600 0.216 0.000 1.035 311 K CA 0.891 57.254 56.287 0.126 0.000 0.973 311 K CB 0.294 32.831 32.500 0.062 0.000 0.957 311 K HN 1.078 nan 8.250 nan 0.000 0.474 312 G N 2.728 111.607 108.800 0.132 0.000 2.184 312 G HA2 -0.292 3.669 3.960 0.001 0.000 0.264 312 G HA3 -0.292 3.669 3.960 0.001 0.000 0.264 312 G C -0.672 174.148 174.900 -0.133 0.000 0.975 312 G CA 0.586 45.698 45.100 0.021 0.000 0.642 312 G HN 0.619 nan 8.290 nan 0.000 0.536 313 Y N 0.066 120.444 120.300 0.130 0.000 2.581 313 Y HA 0.625 5.176 4.550 0.002 0.000 0.345 313 Y C 0.383 176.421 175.900 0.231 0.000 1.036 313 Y CA -0.344 57.882 58.100 0.211 0.000 1.042 313 Y CB 2.310 40.966 38.460 0.326 0.000 1.289 313 Y HN 0.463 nan 8.280 nan 0.000 0.471 314 S N 2.035 117.943 115.700 0.346 0.000 2.500 314 S HA 0.535 5.005 4.470 0.001 0.000 0.301 314 S C -1.208 173.425 174.600 0.056 0.000 1.092 314 S CA -0.899 57.411 58.200 0.184 0.000 1.030 314 S CB 1.223 64.464 63.200 0.067 0.000 1.031 314 S HN 0.740 nan 8.310 nan 0.000 0.483 315 L N 3.139 124.270 121.223 -0.153 0.000 2.418 315 L HA 0.395 4.736 4.340 0.001 0.000 0.274 315 L C 1.077 177.740 176.870 -0.345 0.000 1.135 315 L CA -0.052 54.429 54.840 -0.598 0.000 0.870 315 L CB 0.986 42.748 42.059 -0.495 0.000 1.154 315 L HN 1.096 nan 8.230 nan 0.000 0.462 316 A N 4.609 127.204 122.820 -0.375 0.000 1.963 316 A HA 0.201 4.522 4.320 0.001 0.000 0.207 316 A C 0.483 177.964 177.584 -0.171 0.000 1.243 316 A CA 0.315 52.229 52.037 -0.204 0.000 0.728 316 A CB 0.290 19.197 19.000 -0.156 0.000 0.895 316 A HN 0.770 nan 8.150 nan 0.000 0.467 317 E N -2.153 117.914 120.200 -0.222 0.000 2.367 317 E HA 0.411 4.761 4.350 0.001 0.000 0.273 317 E C -1.650 174.908 176.600 -0.071 0.000 0.903 317 E CA -0.678 55.652 56.400 -0.116 0.000 0.764 317 E CB 2.217 31.852 29.700 -0.108 0.000 1.252 317 E HN 0.422 nan 8.360 nan 0.000 0.446 318 W N 2.320 123.519 121.300 -0.169 0.000 2.884 318 W HA 0.446 5.106 4.660 0.001 0.000 0.336 318 W C -1.816 174.681 176.519 -0.038 0.000 1.038 318 W CA -0.486 56.782 57.345 -0.127 0.000 1.247 318 W CB 1.622 31.012 29.460 -0.116 0.000 1.351 318 W HN 0.402 nan 8.180 nan 0.000 0.446 319 S N 7.361 122.917 115.700 -0.239 0.000 2.756 319 S HA 0.528 4.998 4.470 0.001 0.000 0.303 319 S C -2.724 171.761 174.600 -0.192 0.000 1.135 319 S CA -0.945 57.206 58.200 -0.082 0.000 1.066 319 S CB 2.468 65.716 63.200 0.080 0.000 1.008 319 S HN 0.204 nan 8.310 nan 0.000 0.482 320 P HA 0.783 nan 4.420 nan 0.000 0.287 320 P C -0.952 176.349 177.300 0.001 0.000 1.279 320 P CA -0.741 62.314 63.100 -0.075 0.000 0.867 320 P CB 1.011 32.728 31.700 0.029 0.000 1.127 321 E N 0.262 120.478 120.200 0.025 0.000 2.354 321 E HA 0.273 4.623 4.350 0.001 0.000 0.283 321 E C -1.554 175.000 176.600 -0.076 0.000 0.938 321 E CA -0.588 55.764 56.400 -0.079 0.000 0.777 321 E CB 1.313 30.945 29.700 -0.114 0.000 1.222 321 E HN 0.337 nan 8.360 nan 0.000 0.423 322 E N 4.326 124.389 120.200 -0.228 0.000 2.204 322 E HA 0.258 4.609 4.350 0.001 0.000 0.276 322 E C -0.869 175.533 176.600 -0.330 0.000 0.974 322 E CA -0.380 55.958 56.400 -0.103 0.000 0.815 322 E CB 0.573 30.237 29.700 -0.060 0.000 1.119 322 E HN 0.564 nan 8.360 nan 0.000 0.393 323 F N 2.364 122.322 119.950 0.013 0.000 2.814 323 F HA 0.310 4.837 4.527 0.001 0.000 0.326 323 F C 1.220 177.018 175.800 -0.004 0.000 1.159 323 F CA 0.241 58.245 58.000 0.006 0.000 1.234 323 F CB 0.805 39.815 39.000 0.016 0.000 1.016 323 F HN 0.873 nan 8.300 nan 0.000 0.510 324 G N 0.825 109.690 108.800 0.109 0.000 2.565 324 G HA2 -0.332 3.628 3.960 0.001 0.000 0.295 324 G HA3 -0.332 3.628 3.960 0.001 0.000 0.295 324 G C 1.174 176.115 174.900 0.069 0.000 1.165 324 G CA 0.504 45.643 45.100 0.066 0.000 0.977 324 G HN 0.229 nan 8.290 nan 0.000 0.546 325 E N 1.907 122.139 120.200 0.054 0.000 2.418 325 E HA 0.061 4.412 4.350 0.001 0.000 0.197 325 E C 2.338 178.968 176.600 0.049 0.000 1.026 325 E CA 1.022 57.445 56.400 0.037 0.000 0.862 325 E CB -0.425 29.289 29.700 0.024 0.000 0.799 325 E HN 0.728 nan 8.360 nan 0.000 0.518 326 G N 0.709 109.561 108.800 0.087 0.000 3.088 326 G HA2 0.291 4.252 3.960 0.001 0.000 0.212 326 G HA3 0.291 4.252 3.960 0.001 0.000 0.212 326 G C 0.788 175.793 174.900 0.175 0.000 1.173 326 G CA 0.314 45.469 45.100 0.092 0.000 0.779 326 G HN 0.416 nan 8.290 nan 0.000 0.540 327 G N -0.722 108.158 108.800 0.134 0.000 2.725 327 G HA2 0.032 3.992 3.960 0.001 0.000 0.220 327 G HA3 0.032 3.992 3.960 0.001 0.000 0.220 327 G C -0.290 174.683 174.900 0.122 0.000 1.357 327 G CA -0.241 44.885 45.100 0.043 0.000 0.866 327 G HN 0.840 nan 8.290 nan 0.000 0.548 328 S N -1.101 114.575 115.700 -0.040 0.000 2.634 328 S HA 0.860 5.331 4.470 0.001 0.000 0.296 328 S C -0.280 174.372 174.600 0.086 0.000 1.104 328 S CA -0.487 57.791 58.200 0.130 0.000 0.920 328 S CB 1.730 64.957 63.200 0.046 0.000 1.111 328 S HN 0.823 nan 8.310 nan 0.000 0.493 329 I N 1.293 121.998 120.570 0.225 0.000 2.607 329 I HA 0.415 4.585 4.170 0.001 0.000 0.290 329 I C -1.393 174.773 176.117 0.082 0.000 1.129 329 I CA -0.776 60.638 61.300 0.189 0.000 1.042 329 I CB 2.162 40.360 38.000 0.330 0.000 1.242 329 I HN 0.240 nan 8.210 nan 0.000 0.421 330 V N 5.824 125.715 119.914 -0.037 0.000 2.409 330 V HA 0.329 4.450 4.120 0.001 0.000 0.291 330 V C -1.202 174.766 176.094 -0.210 0.000 1.020 330 V CA -0.653 61.492 62.300 -0.258 0.000 0.848 330 V CB 1.667 33.228 31.823 -0.437 0.000 0.990 330 V HN 0.498 nan 8.190 nan 0.000 0.430 331 Y N 5.046 125.111 120.300 -0.391 0.000 2.328 331 Y HA 0.643 5.194 4.550 0.001 0.000 0.337 331 Y C -0.059 175.643 175.900 -0.331 0.000 0.966 331 Y CA -0.554 57.328 58.100 -0.364 0.000 1.136 331 Y CB 1.423 39.716 38.460 -0.279 0.000 1.170 331 Y HN 0.670 nan 8.280 nan 0.000 0.470 332 Q N 4.710 124.108 119.800 -0.669 0.000 2.433 332 Q HA 0.564 4.904 4.340 0.001 0.000 0.279 332 Q C -1.418 174.183 176.000 -0.665 0.000 1.105 332 Q CA -1.341 54.131 55.803 -0.552 0.000 0.815 332 Q CB 2.983 31.619 28.738 -0.170 0.000 1.403 332 Q HN 0.549 nan 8.270 nan 0.000 0.435 333 K N 1.614 121.666 120.400 -0.580 0.000 2.463 333 K HA 0.485 4.805 4.320 0.001 0.000 0.255 333 K C -1.435 174.874 176.600 -0.485 0.000 0.942 333 K CA -0.328 55.684 56.287 -0.459 0.000 0.814 333 K CB 1.200 33.498 32.500 -0.336 0.000 1.122 333 K HN 0.335 nan 8.250 nan 0.000 0.425 334 F N 0.501 120.092 119.950 -0.599 0.000 2.541 334 F HA 0.453 4.981 4.527 0.001 0.000 0.331 334 F C 0.708 176.418 175.800 -0.151 0.000 1.057 334 F CA -0.597 57.160 58.000 -0.405 0.000 0.975 334 F CB 2.069 40.684 39.000 -0.643 0.000 1.246 334 F HN 0.371 nan 8.300 nan 0.000 0.484 335 T N -1.117 113.595 114.554 0.262 0.000 2.921 335 T HA 0.474 4.824 4.350 0.001 0.000 0.297 335 T C -0.561 174.289 174.700 0.249 0.000 1.013 335 T CA -1.058 61.190 62.100 0.246 0.000 0.990 335 T CB 1.687 70.611 68.868 0.093 0.000 1.023 335 T HN 0.696 nan 8.240 nan 0.000 0.447 336 R N 1.517 122.093 120.500 0.126 0.000 2.697 336 R HA 0.343 4.684 4.340 0.001 0.000 0.265 336 R C -0.080 176.094 176.300 -0.210 0.000 1.009 336 R CA 0.470 56.328 56.100 -0.403 0.000 1.099 336 R CB 0.137 30.239 30.300 -0.329 0.000 0.965 336 R HN 0.802 nan 8.270 nan 0.000 0.428 337 T N 0.000 114.391 114.554 -0.272 0.000 3.816 337 T HA 0.000 4.351 4.350 0.001 0.000 0.228 337 T CA 0.000 62.025 62.100 -0.125 0.000 1.349 337 T CB 0.000 68.822 68.868 -0.077 0.000 0.612 337 T HN 0.000 nan 8.240 nan 0.000 0.658