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 1s4n_1_A DATA FIRST_RESID 104 DATA SEQUENCE KTTMDYITPS FXXKAGKPKA CYVTLVRNKE LKGLLSSIKY VENKINKKFP DATA SEQUENCE YPWVFLNDEP FTEEFKEAVT KAVSSEVKFG ILPKEHWSYP EWINQTKAAE DATA SEQUENCE IRADAATKYI YGGSESYRHM CRYQSGFFWR HELLEEYDWY WRVEPDIKLY DATA SEQUENCE cDINYDVFKW MQENEKVYGF TVSIHEYEVT IPTLWQTSMD FIKKNPEYLD DATA SEQUENCE ENNLMSFLSN DNGKTYNLcH FWSNFEIANL NLWRSPAYRE YFDTLDHQGG DATA SEQUENCE FFYERWGDAP VHSIAAALFL PKDKIHYFSD IGYHHPPYDN cPLDKEVYNS DATA SEQUENCE NNcEcDQGND FTFQGYScGK EYYDAQGLVK PKNWKKFRE 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 104 K HA 0.000 nan 4.320 nan 0.000 0.191 104 K C 0.000 176.681 176.600 0.135 0.000 0.988 104 K CA 0.000 56.301 56.287 0.023 0.000 0.838 104 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 105 T N -0.391 114.226 114.554 0.104 0.000 2.726 105 T HA 0.095 4.444 4.350 -0.001 0.000 0.294 105 T C 1.398 176.227 174.700 0.214 0.000 1.013 105 T CA 0.122 62.308 62.100 0.142 0.000 0.996 105 T CB 0.929 69.845 68.868 0.080 0.000 1.016 105 T HN 0.375 nan 8.240 nan 0.000 0.529 106 T N 1.161 115.792 114.554 0.128 0.000 2.699 106 T HA -0.118 4.231 4.350 -0.001 0.000 0.268 106 T C 2.035 176.792 174.700 0.094 0.000 1.036 106 T CA 1.335 63.472 62.100 0.062 0.000 1.147 106 T CB -0.326 68.513 68.868 -0.049 0.000 0.862 106 T HN 0.431 nan 8.240 nan 0.000 0.446 107 M N 1.403 121.038 119.600 0.057 0.000 2.296 107 M HA -0.047 4.432 4.480 -0.001 0.000 0.265 107 M C 1.671 177.964 176.300 -0.012 0.000 1.064 107 M CA 0.991 56.301 55.300 0.018 0.000 1.109 107 M CB -1.084 31.537 32.600 0.034 0.000 1.396 107 M HN 0.171 nan 8.290 nan 0.000 0.430 108 D N -0.638 119.765 120.400 0.005 0.000 2.218 108 D HA -0.163 4.476 4.640 -0.001 0.000 0.204 108 D C 1.660 177.834 176.300 -0.210 0.000 0.976 108 D CA 1.255 55.191 54.000 -0.107 0.000 0.853 108 D CB -0.208 40.504 40.800 -0.147 0.000 0.939 108 D HN 0.410 nan 8.370 nan 0.000 0.481 109 Y N 0.005 120.223 120.300 -0.136 0.000 2.544 109 Y HA 0.140 4.689 4.550 -0.001 0.000 0.286 109 Y C 2.204 177.954 175.900 -0.250 0.000 1.141 109 Y CA 0.252 58.252 58.100 -0.166 0.000 1.299 109 Y CB 0.078 38.444 38.460 -0.157 0.000 1.030 109 Y HN -0.015 nan 8.280 nan 0.000 0.543 110 I N -1.459 119.010 120.570 -0.168 0.000 3.039 110 I HA -0.121 4.048 4.170 -0.001 0.000 0.270 110 I C 2.332 178.058 176.117 -0.652 0.000 1.150 110 I CA 1.059 62.113 61.300 -0.410 0.000 1.448 110 I CB -0.536 37.230 38.000 -0.392 0.000 1.197 110 I HN 0.102 nan 8.210 nan 0.000 0.450 111 T N -0.403 113.886 114.554 -0.441 0.000 2.822 111 T HA -0.098 4.252 4.350 -0.001 0.000 0.270 111 T C -0.541 173.984 174.700 -0.292 0.000 1.064 111 T CA 1.025 62.907 62.100 -0.364 0.000 1.131 111 T CB -1.865 66.976 68.868 -0.046 0.000 0.858 111 T HN 0.153 nan 8.240 nan 0.000 0.483 112 P HA -0.039 nan 4.420 nan 0.000 0.219 112 P C 1.789 179.001 177.300 -0.147 0.000 1.146 112 P CA 1.399 64.405 63.100 -0.157 0.000 0.808 112 P CB -0.281 31.328 31.700 -0.151 0.000 0.779 113 S N -2.718 112.806 115.700 -0.293 0.000 2.607 113 S HA 0.045 4.515 4.470 -0.001 0.000 0.224 113 S C 0.562 175.221 174.600 0.099 0.000 0.969 113 S CA 0.143 58.244 58.200 -0.166 0.000 0.927 113 S CB -0.844 62.149 63.200 -0.345 0.000 0.772 113 S HN -0.135 nan 8.310 nan 0.000 0.533 118 A N 0.812 123.656 122.820 0.040 0.000 2.833 118 A HA 0.572 4.891 4.320 -0.001 0.000 0.293 118 A C 0.887 178.497 177.584 0.044 0.000 1.338 118 A CA 0.685 52.741 52.037 0.032 0.000 0.959 118 A CB -0.843 18.164 19.000 0.013 0.000 1.094 118 A HN 1.683 nan 8.150 nan 0.000 0.569 119 G N -0.403 108.433 108.800 0.060 0.000 2.525 119 G HA2 0.422 4.381 3.960 -0.001 0.000 0.287 119 G HA3 0.422 4.381 3.960 -0.001 0.000 0.287 119 G C -0.122 174.829 174.900 0.085 0.000 1.350 119 G CA -0.668 44.472 45.100 0.066 0.000 1.039 119 G HN 0.320 nan 8.290 nan 0.000 0.513 120 K N 1.550 122.006 120.400 0.094 0.000 2.349 120 K HA 0.287 4.606 4.320 -0.001 0.000 0.288 120 K C -1.824 174.877 176.600 0.168 0.000 1.058 120 K CA -1.556 54.806 56.287 0.125 0.000 0.953 120 K CB 0.568 33.126 32.500 0.098 0.000 0.997 120 K HN 0.176 nan 8.250 nan 0.000 0.477 121 P HA -0.008 nan 4.420 nan 0.000 0.267 121 P C -1.143 176.318 177.300 0.269 0.000 1.200 121 P CA 0.071 63.296 63.100 0.210 0.000 0.772 121 P CB 0.432 32.123 31.700 -0.014 0.000 0.855 122 K N 1.705 122.295 120.400 0.315 0.000 2.219 122 K HA 0.559 4.879 4.320 -0.001 0.000 0.280 122 K C 0.042 176.842 176.600 0.333 0.000 1.104 122 K CA -0.262 56.227 56.287 0.336 0.000 0.925 122 K CB 0.497 33.157 32.500 0.267 0.000 1.261 122 K HN 0.518 nan 8.250 nan 0.000 0.445 123 A N 1.775 124.631 122.820 0.059 0.000 2.532 123 A HA 0.797 5.117 4.320 -0.001 0.000 0.290 123 A C -0.939 176.135 177.584 -0.849 0.000 1.143 123 A CA -0.790 50.886 52.037 -0.603 0.000 0.728 123 A CB 1.160 19.084 19.000 -1.792 0.000 1.317 123 A HN 0.869 nan 8.150 nan 0.000 0.414 124 C N -1.948 116.755 119.300 -0.995 0.000 3.288 124 C HA 0.856 5.315 4.460 -0.001 0.000 0.318 124 C C -1.341 173.334 174.990 -0.525 0.000 1.356 124 C CA -1.186 57.366 59.018 -0.777 0.000 1.359 124 C CB -0.078 27.063 27.740 -0.999 0.000 1.688 124 C HN 0.824 nan 8.230 nan 0.000 0.467 125 Y N 0.254 120.332 120.300 -0.370 0.000 2.335 125 Y HA 0.694 5.244 4.550 -0.001 0.000 0.323 125 Y C 0.513 176.156 175.900 -0.428 0.000 1.224 125 Y CA -0.439 57.303 58.100 -0.598 0.000 1.241 125 Y CB 1.309 38.760 38.460 -1.682 0.000 1.235 125 Y HN 0.768 nan 8.280 nan 0.000 0.492 126 V N 1.627 121.499 119.914 -0.070 0.000 2.808 126 V HA 0.639 4.758 4.120 -0.001 0.000 0.308 126 V C -1.132 175.032 176.094 0.116 0.000 1.099 126 V CA -0.215 62.122 62.300 0.060 0.000 0.920 126 V CB 2.231 34.151 31.823 0.163 0.000 1.014 126 V HN 0.848 nan 8.190 nan 0.000 0.425 127 T N 7.291 121.947 114.554 0.170 0.000 2.921 127 T HA 0.519 4.869 4.350 -0.001 0.000 0.297 127 T C -1.233 173.635 174.700 0.279 0.000 1.013 127 T CA -0.260 62.000 62.100 0.267 0.000 0.990 127 T CB 1.343 70.467 68.868 0.426 0.000 1.023 127 T HN 0.678 nan 8.240 nan 0.000 0.447 128 L N 5.384 126.747 121.223 0.233 0.000 2.280 128 L HA 0.892 5.231 4.340 -0.001 0.000 0.287 128 L C -0.787 176.208 176.870 0.208 0.000 1.023 128 L CA -0.371 54.589 54.840 0.201 0.000 0.819 128 L CB 0.831 43.000 42.059 0.184 0.000 1.212 128 L HN 0.512 nan 8.230 nan 0.000 0.420 129 V N 5.934 125.965 119.914 0.195 0.000 3.188 129 V HA 0.655 4.774 4.120 -0.001 0.000 0.305 129 V C -0.837 175.259 176.094 0.003 0.000 1.232 129 V CA -0.790 61.623 62.300 0.189 0.000 1.043 129 V CB 2.658 34.711 31.823 0.384 0.000 1.068 129 V HN 0.849 nan 8.190 nan 0.000 0.439 130 R N 2.222 122.730 120.500 0.013 0.000 2.720 130 R HA 0.485 4.824 4.340 -0.001 0.000 0.272 130 R C 0.693 176.949 176.300 -0.073 0.000 0.991 130 R CA -0.818 55.208 56.100 -0.123 0.000 1.010 130 R CB 0.984 31.247 30.300 -0.062 0.000 1.141 130 R HN 0.779 nan 8.270 nan 0.000 0.494 131 N N 1.859 120.439 118.700 -0.199 0.000 2.149 131 N HA -0.190 4.549 4.740 -0.001 0.000 0.188 131 N C 1.158 176.756 175.510 0.148 0.000 1.019 131 N CA 1.508 54.514 53.050 -0.073 0.000 0.857 131 N CB 0.055 38.462 38.487 -0.134 0.000 0.997 131 N HN 0.503 nan 8.380 nan 0.000 0.426 132 K N 0.998 121.446 120.400 0.080 0.000 2.574 132 K HA 0.001 4.320 4.320 -0.001 0.000 0.193 132 K C 0.509 177.186 176.600 0.129 0.000 1.035 132 K CA 0.945 57.289 56.287 0.094 0.000 0.982 132 K CB 0.049 32.587 32.500 0.062 0.000 0.795 132 K HN 0.183 nan 8.250 nan 0.000 0.491 133 E N 0.731 121.045 120.200 0.189 0.000 2.496 133 E HA 0.029 4.379 4.350 -0.001 0.000 0.200 133 E C 0.863 177.580 176.600 0.195 0.000 1.016 133 E CA -0.299 56.214 56.400 0.187 0.000 0.962 133 E CB 0.315 30.134 29.700 0.199 0.000 1.071 133 E HN 0.122 nan 8.360 nan 0.000 0.457 134 L N 1.631 122.969 121.223 0.192 0.000 1.990 134 L HA -0.258 4.082 4.340 -0.001 0.000 0.213 134 L C 1.835 178.650 176.870 -0.091 0.000 1.072 134 L CA 2.053 56.868 54.840 -0.042 0.000 0.755 134 L CB -0.177 41.826 42.059 -0.094 0.000 0.889 134 L HN -0.035 nan 8.230 nan 0.000 0.432 135 K N -0.823 119.561 120.400 -0.027 0.000 2.063 135 K HA -0.114 4.205 4.320 -0.001 0.000 0.208 135 K C 1.997 178.597 176.600 -0.001 0.000 1.048 135 K CA 1.300 57.570 56.287 -0.028 0.000 0.928 135 K CB -0.761 31.735 32.500 -0.005 0.000 0.713 135 K HN 0.583 nan 8.250 nan 0.000 0.442 136 G N 1.704 110.527 108.800 0.038 0.000 2.408 136 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.217 136 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.217 136 G C 1.443 176.386 174.900 0.071 0.000 1.150 136 G CA 0.200 45.338 45.100 0.063 0.000 0.776 136 G HN 0.126 nan 8.290 nan 0.000 0.542 137 L N 0.088 121.349 121.223 0.063 0.000 2.017 137 L HA 0.028 4.367 4.340 -0.001 0.000 0.208 137 L C 2.895 179.745 176.870 -0.033 0.000 1.073 137 L CA 1.125 56.001 54.840 0.060 0.000 0.745 137 L CB -0.276 41.819 42.059 0.060 0.000 0.894 137 L HN 0.220 nan 8.230 nan 0.000 0.432 138 L N -0.864 120.288 121.223 -0.118 0.000 2.079 138 L HA -0.258 4.081 4.340 -0.001 0.000 0.210 138 L C 2.813 179.648 176.870 -0.059 0.000 1.081 138 L CA 1.492 56.244 54.840 -0.147 0.000 0.752 138 L CB -0.599 41.358 42.059 -0.170 0.000 0.896 138 L HN 0.322 nan 8.230 nan 0.000 0.433 139 S N -0.714 114.987 115.700 0.002 0.000 2.368 139 S HA -0.181 4.288 4.470 -0.001 0.000 0.225 139 S C 2.189 176.904 174.600 0.192 0.000 1.030 139 S CA 1.804 60.044 58.200 0.067 0.000 0.999 139 S CB -0.063 63.202 63.200 0.107 0.000 0.844 139 S HN 0.410 nan 8.310 nan 0.000 0.459 140 S N 1.213 117.029 115.700 0.194 0.000 2.382 140 S HA 0.053 4.522 4.470 -0.001 0.000 0.228 140 S C 1.724 176.476 174.600 0.253 0.000 1.027 140 S CA 1.311 59.670 58.200 0.265 0.000 0.991 140 S CB -0.420 62.924 63.200 0.240 0.000 0.823 140 S HN 0.542 nan 8.310 nan 0.000 0.469 141 I N 1.287 121.931 120.570 0.124 0.000 2.226 141 I HA -0.185 3.985 4.170 -0.001 0.000 0.245 141 I C 2.453 178.601 176.117 0.052 0.000 1.100 141 I CA 0.996 62.330 61.300 0.057 0.000 1.374 141 I CB -0.250 37.632 38.000 -0.196 0.000 1.057 141 I HN 0.146 nan 8.210 nan 0.000 0.413 142 K N 0.351 120.747 120.400 -0.006 0.000 2.063 142 K HA -0.208 4.112 4.320 -0.001 0.000 0.208 142 K C 2.115 178.665 176.600 -0.082 0.000 1.048 142 K CA 1.846 58.080 56.287 -0.087 0.000 0.928 142 K CB -0.516 31.874 32.500 -0.183 0.000 0.713 142 K HN 0.325 nan 8.250 nan 0.000 0.442 143 Y N 0.771 121.072 120.300 0.002 0.000 2.163 143 Y HA -0.192 4.357 4.550 -0.001 0.000 0.288 143 Y C 2.497 178.387 175.900 -0.018 0.000 1.136 143 Y CA 0.840 58.941 58.100 0.002 0.000 1.147 143 Y CB -0.643 37.825 38.460 0.013 0.000 0.987 143 Y HN -0.238 nan 8.280 nan 0.000 0.509 144 V N 0.026 120.021 119.914 0.134 0.000 2.287 144 V HA -0.268 3.851 4.120 -0.001 0.000 0.248 144 V C 2.287 178.337 176.094 -0.072 0.000 1.053 144 V CA 1.997 64.251 62.300 -0.077 0.000 1.027 144 V CB -0.487 31.186 31.823 -0.249 0.000 0.646 144 V HN 0.377 nan 8.190 nan 0.000 0.447 145 E N 0.366 120.561 120.200 -0.007 0.000 2.038 145 E HA -0.212 4.138 4.350 -0.001 0.000 0.195 145 E C 2.143 178.731 176.600 -0.019 0.000 1.000 145 E CA 1.386 57.779 56.400 -0.012 0.000 0.803 145 E CB -0.502 29.193 29.700 -0.009 0.000 0.750 145 E HN 0.555 nan 8.360 nan 0.000 0.448 146 N N 0.511 119.199 118.700 -0.020 0.000 2.244 146 N HA -0.098 4.641 4.740 -0.001 0.000 0.183 146 N C 1.521 177.035 175.510 0.007 0.000 1.016 146 N CA 0.820 53.857 53.050 -0.021 0.000 0.866 146 N CB 0.038 38.497 38.487 -0.047 0.000 0.980 146 N HN 0.031 nan 8.380 nan 0.000 0.430 147 K N 0.062 120.483 120.400 0.036 0.000 2.314 147 K HA 0.209 4.529 4.320 -0.001 0.000 0.198 147 K C 1.587 178.216 176.600 0.049 0.000 1.045 147 K CA 0.180 56.502 56.287 0.059 0.000 0.988 147 K CB 0.891 33.457 32.500 0.111 0.000 0.783 147 K HN 0.260 nan 8.250 nan 0.000 0.484 148 I N -1.668 118.918 120.570 0.028 0.000 5.221 148 I HA -0.034 4.135 4.170 -0.001 0.000 0.332 148 I C 1.281 177.449 176.117 0.086 0.000 1.170 148 I CA 0.082 61.429 61.300 0.078 0.000 1.501 148 I CB 0.336 38.406 38.000 0.115 0.000 1.706 148 I HN -0.028 nan 8.210 nan 0.000 0.564 149 N N 1.443 120.164 118.700 0.035 0.000 2.205 149 N HA -0.186 4.553 4.740 -0.001 0.000 0.186 149 N C 1.313 176.857 175.510 0.057 0.000 1.015 149 N CA 0.993 54.101 53.050 0.097 0.000 0.862 149 N CB 0.236 38.731 38.487 0.015 0.000 0.986 149 N HN 0.261 nan 8.380 nan 0.000 0.429 150 K N 1.132 121.525 120.400 -0.011 0.000 2.097 150 K HA -0.092 4.227 4.320 -0.001 0.000 0.205 150 K C 1.802 178.324 176.600 -0.130 0.000 1.050 150 K CA 0.983 57.240 56.287 -0.049 0.000 0.938 150 K CB -0.041 32.425 32.500 -0.057 0.000 0.718 150 K HN 0.320 nan 8.250 nan 0.000 0.442 151 K N -0.280 119.978 120.400 -0.236 0.000 2.044 151 K HA -0.005 4.315 4.320 -0.001 0.000 0.204 151 K C 0.343 176.469 176.600 -0.791 0.000 1.049 151 K CA 0.877 56.801 56.287 -0.605 0.000 0.945 151 K CB 0.058 32.031 32.500 -0.878 0.000 0.724 151 K HN -0.031 nan 8.250 nan 0.000 0.440 152 F N 2.247 122.250 119.950 0.088 0.000 2.564 152 F HA 0.276 4.802 4.527 -0.001 0.000 0.361 152 F C -2.429 173.474 175.800 0.171 0.000 1.161 152 F CA -3.160 54.917 58.000 0.128 0.000 1.198 152 F CB 0.877 39.999 39.000 0.203 0.000 1.424 152 F HN -0.138 nan 8.300 nan 0.000 0.517 153 P HA 0.116 nan 4.420 nan 0.000 0.271 153 P C -1.227 176.029 177.300 -0.073 0.000 1.220 153 P CA 0.224 63.391 63.100 0.111 0.000 0.768 153 P CB 1.004 32.726 31.700 0.036 0.000 0.848 154 Y N 3.131 123.568 120.300 0.227 0.000 2.534 154 Y HA 0.352 4.901 4.550 -0.001 0.000 0.345 154 Y C -1.982 174.014 175.900 0.160 0.000 1.031 154 Y CA -2.306 55.853 58.100 0.099 0.000 1.022 154 Y CB 2.395 40.796 38.460 -0.098 0.000 1.292 154 Y HN 0.310 nan 8.280 nan 0.000 0.459 155 P HA -0.059 nan 4.420 nan 0.000 0.269 155 P C -0.834 176.614 177.300 0.247 0.000 1.215 155 P CA 0.137 63.366 63.100 0.215 0.000 0.780 155 P CB 1.139 32.947 31.700 0.180 0.000 0.898 156 W N 3.533 124.883 121.300 0.082 0.000 2.538 156 W HA 0.372 5.032 4.660 -0.001 0.000 0.322 156 W C -1.706 174.655 176.519 -0.263 0.000 1.028 156 W CA -0.714 56.597 57.345 -0.057 0.000 1.228 156 W CB 1.617 31.011 29.460 -0.110 0.000 1.356 156 W HN 0.012 nan 8.180 nan 0.000 0.452 157 V N 7.287 127.263 119.914 0.103 0.000 2.427 157 V HA 0.405 4.524 4.120 -0.001 0.000 0.286 157 V C -0.619 175.383 176.094 -0.152 0.000 1.034 157 V CA -0.450 61.862 62.300 0.020 0.000 0.893 157 V CB 1.121 33.014 31.823 0.117 0.000 0.982 157 V HN 0.240 nan 8.190 nan 0.000 0.452 158 F N 5.127 125.109 119.950 0.054 0.000 2.467 158 F HA 0.670 5.196 4.527 -0.001 0.000 0.336 158 F C -0.048 175.932 175.800 0.299 0.000 1.123 158 F CA -0.538 57.546 58.000 0.140 0.000 0.964 158 F CB 1.481 40.418 39.000 -0.104 0.000 1.136 158 F HN 0.177 nan 8.300 nan 0.000 0.447 159 L N 2.995 124.490 121.223 0.453 0.000 2.342 159 L HA 0.585 4.924 4.340 -0.001 0.000 0.271 159 L C -0.721 176.212 176.870 0.104 0.000 1.008 159 L CA -0.745 54.241 54.840 0.244 0.000 0.818 159 L CB 2.338 44.431 42.059 0.057 0.000 1.296 159 L HN 0.667 nan 8.230 nan 0.000 0.427 160 N N -0.262 118.302 118.700 -0.226 0.000 2.331 160 N HA 0.119 4.858 4.740 -0.001 0.000 0.280 160 N C -0.300 174.822 175.510 -0.647 0.000 1.155 160 N CA -0.489 52.203 53.050 -0.598 0.000 0.822 160 N CB 2.015 39.734 38.487 -1.279 0.000 1.619 160 N HN 0.794 nan 8.380 nan 0.000 0.476 161 D N 1.150 121.036 120.400 -0.858 0.000 2.323 161 D HA -0.024 4.615 4.640 -0.001 0.000 0.209 161 D C -0.434 175.443 176.300 -0.705 0.000 0.973 161 D CA 1.022 54.402 54.000 -1.033 0.000 0.874 161 D CB 0.472 40.077 40.800 -1.992 0.000 0.930 161 D HN 0.521 nan 8.370 nan 0.000 0.521 162 E N 1.005 120.831 120.200 -0.623 0.000 2.281 162 E HA 0.403 4.752 4.350 -0.001 0.000 0.262 162 E C -2.534 173.767 176.600 -0.498 0.000 0.933 162 E CA -2.382 53.735 56.400 -0.472 0.000 0.809 162 E CB 1.991 31.448 29.700 -0.405 0.000 1.242 162 E HN 0.000 nan 8.360 nan 0.000 0.418 163 P HA 0.033 nan 4.420 nan 0.000 0.271 163 P C -0.871 176.202 177.300 -0.378 0.000 1.218 163 P CA 0.029 62.950 63.100 -0.297 0.000 0.780 163 P CB 0.386 31.987 31.700 -0.165 0.000 0.901 164 F N 1.015 120.799 119.950 -0.276 0.000 2.471 164 F HA 0.139 4.665 4.527 -0.001 0.000 0.353 164 F C 1.893 177.523 175.800 -0.284 0.000 1.113 164 F CA 0.416 58.177 58.000 -0.398 0.000 1.262 164 F CB 0.218 38.930 39.000 -0.480 0.000 1.146 164 F HN 0.267 nan 8.300 nan 0.000 0.578 165 T N -0.997 113.542 114.554 -0.026 0.000 2.828 165 T HA 0.159 4.508 4.350 -0.001 0.000 0.290 165 T C 0.965 175.656 174.700 -0.015 0.000 1.019 165 T CA -0.646 61.447 62.100 -0.011 0.000 1.031 165 T CB 1.154 70.037 68.868 0.025 0.000 1.001 165 T HN 0.578 nan 8.240 nan 0.000 0.531 166 E N 0.056 120.232 120.200 -0.040 0.000 2.106 166 E HA -0.092 4.257 4.350 -0.001 0.000 0.192 166 E C 2.059 178.623 176.600 -0.059 0.000 0.984 166 E CA 1.415 57.773 56.400 -0.069 0.000 0.806 166 E CB -0.261 29.405 29.700 -0.056 0.000 0.750 166 E HN 0.910 nan 8.360 nan 0.000 0.458 167 E N -0.959 119.229 120.200 -0.020 0.000 2.077 167 E HA -0.212 4.138 4.350 -0.001 0.000 0.193 167 E C 1.888 178.471 176.600 -0.028 0.000 0.989 167 E CA 0.952 57.336 56.400 -0.026 0.000 0.800 167 E CB -0.293 29.402 29.700 -0.009 0.000 0.746 167 E HN 0.304 nan 8.360 nan 0.000 0.452 168 F N 1.627 121.496 119.950 -0.134 0.000 2.102 168 F HA -0.145 4.381 4.527 -0.001 0.000 0.298 168 F C 2.022 177.640 175.800 -0.302 0.000 1.105 168 F CA 1.859 59.764 58.000 -0.158 0.000 1.239 168 F CB -0.031 38.936 39.000 -0.055 0.000 0.991 168 F HN -0.093 nan 8.300 nan 0.000 0.474 169 K N 0.102 120.420 120.400 -0.137 0.000 2.057 169 K HA -0.171 4.149 4.320 -0.001 0.000 0.207 169 K C 1.918 178.376 176.600 -0.237 0.000 1.049 169 K CA 1.878 57.862 56.287 -0.505 0.000 0.931 169 K CB -0.313 31.697 32.500 -0.816 0.000 0.714 169 K HN 0.399 nan 8.250 nan 0.000 0.440 170 E N 0.848 120.945 120.200 -0.171 0.000 2.051 170 E HA -0.179 4.170 4.350 -0.001 0.000 0.192 170 E C 2.165 178.683 176.600 -0.136 0.000 0.991 170 E CA 1.099 57.429 56.400 -0.117 0.000 0.799 170 E CB -0.195 29.449 29.700 -0.093 0.000 0.748 170 E HN 0.336 nan 8.360 nan 0.000 0.449 171 A N 1.209 123.918 122.820 -0.186 0.000 1.933 171 A HA -0.137 4.182 4.320 -0.001 0.000 0.218 171 A C 2.524 179.943 177.584 -0.276 0.000 1.175 171 A CA 1.214 53.116 52.037 -0.226 0.000 0.628 171 A CB -0.615 18.219 19.000 -0.278 0.000 0.814 171 A HN 0.123 nan 8.150 nan 0.000 0.444 172 V N -0.543 119.161 119.914 -0.350 0.000 2.379 172 V HA -0.178 3.941 4.120 -0.001 0.000 0.245 172 V C 2.699 178.648 176.094 -0.241 0.000 1.044 172 V CA 2.318 64.371 62.300 -0.411 0.000 1.036 172 V CB -1.138 30.326 31.823 -0.598 0.000 0.664 172 V HN 0.586 nan 8.190 nan 0.000 0.453 173 T N -0.297 114.198 114.554 -0.099 0.000 2.746 173 T HA -0.213 4.136 4.350 -0.001 0.000 0.267 173 T C 1.941 176.605 174.700 -0.060 0.000 1.039 173 T CA 1.507 63.588 62.100 -0.031 0.000 1.142 173 T CB -0.187 68.699 68.868 0.030 0.000 0.866 173 T HN 0.458 nan 8.240 nan 0.000 0.444 174 K N 0.920 121.269 120.400 -0.085 0.000 2.097 174 K HA 0.108 4.428 4.320 -0.001 0.000 0.205 174 K C 2.613 179.160 176.600 -0.088 0.000 1.050 174 K CA 1.058 57.299 56.287 -0.077 0.000 0.938 174 K CB -0.190 32.260 32.500 -0.083 0.000 0.718 174 K HN 0.262 nan 8.250 nan 0.000 0.442 175 A N 1.094 123.836 122.820 -0.129 0.000 2.014 175 A HA -0.014 4.305 4.320 -0.001 0.000 0.218 175 A C 0.982 178.504 177.584 -0.104 0.000 1.163 175 A CA 0.656 52.613 52.037 -0.133 0.000 0.652 175 A CB 0.046 18.932 19.000 -0.191 0.000 0.808 175 A HN 0.033 nan 8.150 nan 0.000 0.449 176 V N 1.267 121.122 119.914 -0.098 0.000 2.407 176 V HA 0.217 4.337 4.120 -0.001 0.000 0.278 176 V C 1.380 177.484 176.094 0.016 0.000 1.037 176 V CA 0.397 62.681 62.300 -0.026 0.000 0.900 176 V CB 1.358 33.176 31.823 -0.008 0.000 0.983 176 V HN 0.562 nan 8.190 nan 0.000 0.459 177 S N 2.289 118.013 115.700 0.039 0.000 2.496 177 S HA 0.008 4.477 4.470 -0.001 0.000 0.224 177 S C 0.966 175.603 174.600 0.061 0.000 0.996 177 S CA 0.309 58.531 58.200 0.036 0.000 0.927 177 S CB -0.034 63.178 63.200 0.021 0.000 0.774 177 S HN 0.825 nan 8.310 nan 0.000 0.524 178 S N 0.764 116.529 115.700 0.108 0.000 2.718 178 S HA 0.443 4.912 4.470 -0.001 0.000 0.292 178 S C -0.240 174.440 174.600 0.133 0.000 1.125 178 S CA -0.890 57.386 58.200 0.127 0.000 1.013 178 S CB 0.502 63.816 63.200 0.191 0.000 1.192 178 S HN 0.423 nan 8.310 nan 0.000 0.535 179 E N 0.286 120.568 120.200 0.138 0.000 2.360 179 E HA 0.380 4.730 4.350 -0.001 0.000 0.269 179 E C -0.508 176.186 176.600 0.157 0.000 1.022 179 E CA -0.753 55.724 56.400 0.128 0.000 0.887 179 E CB 0.690 30.464 29.700 0.124 0.000 0.990 179 E HN 0.578 nan 8.360 nan 0.000 0.426 180 V N 1.186 121.158 119.914 0.098 0.000 2.715 180 V HA 0.660 4.779 4.120 -0.001 0.000 0.310 180 V C -0.829 175.221 176.094 -0.073 0.000 1.054 180 V CA -0.889 61.432 62.300 0.035 0.000 0.928 180 V CB 1.713 33.478 31.823 -0.096 0.000 1.007 180 V HN 0.633 nan 8.190 nan 0.000 0.437 181 K N 3.095 123.406 120.400 -0.148 0.000 2.468 181 K HA 0.664 4.983 4.320 -0.001 0.000 0.252 181 K C -1.923 174.533 176.600 -0.240 0.000 0.932 181 K CA -0.274 55.960 56.287 -0.090 0.000 0.794 181 K CB 2.486 35.049 32.500 0.105 0.000 1.241 181 K HN 0.634 nan 8.250 nan 0.000 0.428 182 F N 0.604 120.640 119.950 0.143 0.000 2.458 182 F HA 0.592 5.119 4.527 -0.001 0.000 0.336 182 F C 0.756 176.684 175.800 0.213 0.000 1.114 182 F CA -0.546 57.512 58.000 0.098 0.000 0.987 182 F CB 2.278 41.214 39.000 -0.107 0.000 1.130 182 F HN 0.579 nan 8.300 nan 0.000 0.458 183 G N 2.856 111.928 108.800 0.453 0.000 2.612 183 G HA2 0.650 4.610 3.960 -0.001 0.000 0.298 183 G HA3 0.650 4.610 3.960 -0.001 0.000 0.298 183 G C -2.009 173.046 174.900 0.258 0.000 1.336 183 G CA -0.730 44.575 45.100 0.343 0.000 0.953 183 G HN 0.705 nan 8.290 nan 0.000 0.482 184 I N 0.942 121.632 120.570 0.200 0.000 2.525 184 I HA 0.631 4.800 4.170 -0.001 0.000 0.301 184 I C -0.381 175.804 176.117 0.114 0.000 0.992 184 I CA -1.259 60.053 61.300 0.021 0.000 1.162 184 I CB 1.662 39.631 38.000 -0.051 0.000 1.332 184 I HN 0.493 nan 8.210 nan 0.000 0.458 185 L N 5.736 126.923 121.223 -0.060 0.000 2.379 185 L HA 0.736 5.076 4.340 -0.001 0.000 0.269 185 L C -2.501 174.326 176.870 -0.071 0.000 1.084 185 L CA -1.777 53.092 54.840 0.049 0.000 0.802 185 L CB -0.758 41.226 42.059 -0.126 0.000 1.175 185 L HN 0.350 nan 8.230 nan 0.000 0.448 186 P HA 0.121 nan 4.420 nan 0.000 0.266 186 P C -0.114 177.052 177.300 -0.224 0.000 1.195 186 P CA -0.185 62.754 63.100 -0.269 0.000 0.768 186 P CB 0.596 31.933 31.700 -0.604 0.000 0.838 187 K N 1.836 122.123 120.400 -0.187 0.000 2.103 187 K HA -0.184 4.135 4.320 -0.001 0.000 0.207 187 K C 1.460 177.974 176.600 -0.143 0.000 1.048 187 K CA 1.652 57.858 56.287 -0.135 0.000 0.930 187 K CB -0.345 32.084 32.500 -0.118 0.000 0.716 187 K HN 0.439 nan 8.250 nan 0.000 0.444 188 E N -0.706 119.366 120.200 -0.212 0.000 2.401 188 E HA -0.124 4.225 4.350 -0.001 0.000 0.199 188 E C 0.600 177.057 176.600 -0.238 0.000 1.023 188 E CA 1.074 57.355 56.400 -0.197 0.000 0.859 188 E CB -0.171 29.415 29.700 -0.189 0.000 0.780 188 E HN 0.550 nan 8.360 nan 0.000 0.523 189 H N -2.468 116.351 119.070 -0.419 0.000 2.542 189 H HA 0.146 4.702 4.556 -0.001 0.000 0.283 189 H C -0.121 175.145 175.328 -0.104 0.000 1.059 189 H CA -0.376 55.236 56.048 -0.727 0.000 1.162 189 H CB 0.569 30.038 29.762 -0.488 0.000 1.539 189 H HN 0.122 nan 8.280 nan 0.000 0.543 190 W N 2.351 123.526 121.300 -0.208 0.000 1.067 190 W HA 0.201 4.860 4.660 -0.001 0.000 0.313 190 W C -1.197 175.014 176.519 -0.514 0.000 0.868 190 W CA -0.289 56.878 57.345 -0.296 0.000 1.561 190 W CB 0.734 30.007 29.460 -0.312 0.000 1.608 190 W HN 0.046 nan 8.180 nan 0.000 0.485 191 S N -0.150 115.326 115.700 -0.374 0.000 2.611 191 S HA 0.522 4.991 4.470 -0.001 0.000 0.268 191 S C -1.365 173.035 174.600 -0.332 0.000 1.156 191 S CA -0.601 57.359 58.200 -0.399 0.000 0.817 191 S CB 1.849 64.938 63.200 -0.185 0.000 1.122 191 S HN 0.051 nan 8.310 nan 0.000 0.466 192 Y N 1.657 121.830 120.300 -0.212 0.000 2.442 192 Y HA 0.418 4.967 4.550 -0.001 0.000 0.330 192 Y C -2.018 173.606 175.900 -0.459 0.000 1.129 192 Y CA -0.894 56.936 58.100 -0.450 0.000 1.365 192 Y CB -0.038 38.140 38.460 -0.470 0.000 1.233 192 Y HN 0.480 nan 8.280 nan 0.000 0.529 193 P HA 0.021 nan 4.420 nan 0.000 0.272 193 P C 0.305 177.166 177.300 -0.733 0.000 1.230 193 P CA -0.272 62.291 63.100 -0.895 0.000 0.788 193 P CB 0.781 31.314 31.700 -1.944 0.000 0.949 194 E N 0.652 120.551 120.200 -0.501 0.000 2.204 194 E HA -0.201 4.149 4.350 -0.001 0.000 0.195 194 E C 1.202 177.768 176.600 -0.057 0.000 0.990 194 E CA 1.207 57.509 56.400 -0.162 0.000 0.821 194 E CB -1.140 28.578 29.700 0.030 0.000 0.750 194 E HN 0.665 nan 8.360 nan 0.000 0.477 195 W N 0.524 121.834 121.300 0.016 0.000 3.180 195 W HA 0.382 5.042 4.660 -0.000 0.000 0.254 195 W C -0.217 176.325 176.519 0.040 0.000 1.318 195 W CA -0.676 56.691 57.345 0.036 0.000 1.608 195 W CB 0.041 29.536 29.460 0.057 0.000 1.124 195 W HN -0.221 nan 8.180 nan 0.000 0.694 196 I N 3.128 123.577 120.570 -0.201 0.000 2.365 196 I HA 0.053 4.223 4.170 -0.001 0.000 0.291 196 I C 0.056 176.140 176.117 -0.054 0.000 1.004 196 I CA -0.860 60.369 61.300 -0.118 0.000 1.311 196 I CB 0.560 38.323 38.000 -0.395 0.000 1.401 196 I HN 0.010 nan 8.210 nan 0.000 0.491 197 N N 6.174 124.961 118.700 0.145 0.000 2.415 197 N HA 0.088 4.828 4.740 -0.001 0.000 0.250 197 N C 0.838 176.321 175.510 -0.045 0.000 1.127 197 N CA 0.070 53.151 53.050 0.052 0.000 0.945 197 N CB 0.710 39.248 38.487 0.086 0.000 1.196 197 N HN 0.472 nan 8.380 nan 0.000 0.499 198 Q N 1.317 120.972 119.800 -0.242 0.000 2.226 198 Q HA -0.094 4.245 4.340 -0.001 0.000 0.204 198 Q C 1.058 176.930 176.000 -0.213 0.000 0.975 198 Q CA 1.433 56.985 55.803 -0.418 0.000 0.866 198 Q CB 0.146 28.529 28.738 -0.593 0.000 0.915 198 Q HN 0.584 nan 8.270 nan 0.000 0.440 199 T N 1.100 115.580 114.554 -0.123 0.000 2.777 199 T HA -0.149 4.200 4.350 -0.001 0.000 0.266 199 T C 1.703 176.376 174.700 -0.044 0.000 1.040 199 T CA 1.259 63.315 62.100 -0.073 0.000 1.141 199 T CB -0.072 68.763 68.868 -0.055 0.000 0.868 199 T HN 0.247 nan 8.240 nan 0.000 0.444 200 K N 1.067 121.447 120.400 -0.033 0.000 2.057 200 K HA -0.024 4.296 4.320 -0.001 0.000 0.207 200 K C 2.500 179.129 176.600 0.049 0.000 1.049 200 K CA 1.211 57.482 56.287 -0.026 0.000 0.931 200 K CB -0.316 32.121 32.500 -0.104 0.000 0.714 200 K HN 0.259 nan 8.250 nan 0.000 0.440 201 A N 1.116 124.004 122.820 0.113 0.000 1.902 201 A HA -0.128 4.192 4.320 -0.001 0.000 0.217 201 A C 2.342 179.982 177.584 0.094 0.000 1.181 201 A CA 1.936 54.075 52.037 0.170 0.000 0.623 201 A CB -0.872 18.179 19.000 0.086 0.000 0.818 201 A HN 0.502 nan 8.150 nan 0.000 0.443 202 A N -0.028 122.803 122.820 0.019 0.000 1.883 202 A HA -0.207 4.112 4.320 -0.001 0.000 0.217 202 A C 1.918 179.521 177.584 0.030 0.000 1.186 202 A CA 1.726 53.776 52.037 0.020 0.000 0.624 202 A CB -0.612 18.379 19.000 -0.016 0.000 0.822 202 A HN 0.658 nan 8.150 nan 0.000 0.444 203 E N -0.271 119.941 120.200 0.020 0.000 2.077 203 E HA -0.160 4.190 4.350 -0.001 0.000 0.193 203 E C 1.925 178.544 176.600 0.032 0.000 0.989 203 E CA 1.116 57.526 56.400 0.017 0.000 0.800 203 E CB -0.288 29.414 29.700 0.003 0.000 0.746 203 E HN 0.550 nan 8.360 nan 0.000 0.452 204 I N 1.286 121.890 120.570 0.058 0.000 2.163 204 I HA -0.270 3.899 4.170 -0.001 0.000 0.243 204 I C 2.401 178.560 176.117 0.070 0.000 1.085 204 I CA 1.488 62.837 61.300 0.083 0.000 1.347 204 I CB -0.898 37.188 38.000 0.143 0.000 1.044 204 I HN 0.136 nan 8.210 nan 0.000 0.408 205 R N 0.731 121.278 120.500 0.078 0.000 2.070 205 R HA -0.130 4.209 4.340 -0.001 0.000 0.233 205 R C 2.426 178.731 176.300 0.009 0.000 1.137 205 R CA 1.633 57.766 56.100 0.055 0.000 0.945 205 R CB -0.542 29.809 30.300 0.085 0.000 0.845 205 R HN 0.361 nan 8.270 nan 0.000 0.430 206 A N 1.481 124.311 122.820 0.017 0.000 1.908 206 A HA -0.274 4.045 4.320 -0.001 0.000 0.218 206 A C 1.854 179.428 177.584 -0.016 0.000 1.181 206 A CA 2.127 54.166 52.037 0.003 0.000 0.627 206 A CB -0.663 18.342 19.000 0.009 0.000 0.818 206 A HN 0.404 nan 8.150 nan 0.000 0.445 207 D N -0.370 120.025 120.400 -0.009 0.000 2.117 207 D HA 0.013 4.653 4.640 -0.001 0.000 0.197 207 D C 1.719 177.988 176.300 -0.051 0.000 0.987 207 D CA 1.581 55.572 54.000 -0.015 0.000 0.829 207 D CB -0.195 40.610 40.800 0.008 0.000 0.961 207 D HN 0.333 nan 8.370 nan 0.000 0.460 208 A N -0.343 122.421 122.820 -0.094 0.000 2.251 208 A HA 0.476 4.796 4.320 -0.001 0.000 0.209 208 A C 2.134 179.518 177.584 -0.333 0.000 1.187 208 A CA 0.974 52.853 52.037 -0.264 0.000 0.823 208 A CB -0.522 18.234 19.000 -0.405 0.000 0.846 208 A HN 0.293 nan 8.150 nan 0.000 0.486 209 A N 0.452 123.167 122.820 -0.175 0.000 1.915 209 A HA -0.231 4.089 4.320 -0.001 0.000 0.220 209 A C 2.280 179.772 177.584 -0.152 0.000 1.198 209 A CA 2.627 54.582 52.037 -0.136 0.000 0.647 209 A CB -1.190 17.773 19.000 -0.062 0.000 0.825 209 A HN 0.861 nan 8.150 nan 0.000 0.456 210 T N -3.964 110.513 114.554 -0.128 0.000 3.086 210 T HA 0.266 4.615 4.350 -0.001 0.000 0.250 210 T C 1.354 175.987 174.700 -0.112 0.000 1.074 210 T CA 0.652 62.691 62.100 -0.102 0.000 0.988 210 T CB 0.179 69.010 68.868 -0.061 0.000 0.988 210 T HN 0.491 nan 8.240 nan 0.000 0.530 211 K N 0.499 120.793 120.400 -0.176 0.000 2.243 211 K HA 0.191 4.510 4.320 -0.001 0.000 0.201 211 K C -0.303 176.297 176.600 -0.001 0.000 1.051 211 K CA 0.557 56.783 56.287 -0.102 0.000 0.970 211 K CB 0.171 32.624 32.500 -0.079 0.000 0.755 211 K HN 0.714 nan 8.250 nan 0.000 0.465 212 Y N -3.106 117.162 120.300 -0.053 0.000 2.662 212 Y HA 0.309 4.858 4.550 -0.001 0.000 0.334 212 Y C -0.875 174.959 175.900 -0.110 0.000 1.185 212 Y CA -2.138 55.904 58.100 -0.097 0.000 1.074 212 Y CB 0.118 38.546 38.460 -0.054 0.000 1.330 212 Y HN -0.264 nan 8.280 nan 0.000 0.458 213 I N 3.717 124.311 120.570 0.040 0.000 2.821 213 I HA 0.038 4.207 4.170 -0.001 0.000 0.294 213 I C -0.349 175.655 176.117 -0.188 0.000 1.210 213 I CA 0.916 62.076 61.300 -0.233 0.000 1.430 213 I CB -0.701 37.090 38.000 -0.347 0.000 1.356 213 I HN 0.666 nan 8.210 nan 0.000 0.563 214 Y N 3.447 123.695 120.300 -0.087 0.000 4.798 214 Y HA -0.256 4.293 4.550 -0.001 0.000 0.237 214 Y C 1.815 177.695 175.900 -0.033 0.000 1.017 214 Y CA 0.870 58.875 58.100 -0.159 0.000 2.010 214 Y CB -2.279 35.787 38.460 -0.657 0.000 1.582 214 Y HN 0.693 nan 8.280 nan 0.000 0.621 215 G N 0.107 108.870 108.800 -0.062 0.000 2.442 215 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.219 215 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.219 215 G C 1.744 176.561 174.900 -0.139 0.000 1.141 215 G CA 0.969 45.828 45.100 -0.403 0.000 0.763 215 G HN 0.768 nan 8.290 nan 0.000 0.554 216 G N -0.584 108.178 108.800 -0.062 0.000 3.189 216 G HA2 0.298 4.257 3.960 -0.001 0.000 0.225 216 G HA3 0.298 4.257 3.960 -0.001 0.000 0.225 216 G C 0.533 175.487 174.900 0.090 0.000 1.159 216 G CA 0.599 45.703 45.100 0.007 0.000 0.763 216 G HN 0.446 nan 8.290 nan 0.000 0.549 217 S N 0.133 115.924 115.700 0.152 0.000 2.465 217 S HA 0.198 4.668 4.470 -0.001 0.000 0.279 217 S C 1.143 175.862 174.600 0.199 0.000 1.201 217 S CA -0.366 57.956 58.200 0.202 0.000 1.053 217 S CB 1.499 64.870 63.200 0.285 0.000 0.953 217 S HN 0.461 nan 8.310 nan 0.000 0.488 218 E N 3.566 123.868 120.200 0.170 0.000 2.072 218 E HA -0.112 4.237 4.350 -0.001 0.000 0.190 218 E C 1.897 178.542 176.600 0.075 0.000 0.982 218 E CA 1.438 57.920 56.400 0.136 0.000 0.803 218 E CB -0.146 29.665 29.700 0.185 0.000 0.755 218 E HN 0.840 nan 8.360 nan 0.000 0.453 219 S N -0.339 115.475 115.700 0.190 0.000 2.402 219 S HA -0.205 4.265 4.470 -0.001 0.000 0.229 219 S C 2.002 176.674 174.600 0.119 0.000 1.021 219 S CA 0.870 59.217 58.200 0.246 0.000 0.974 219 S CB -0.696 62.703 63.200 0.332 0.000 0.800 219 S HN 0.461 nan 8.310 nan 0.000 0.484 220 Y N 2.769 123.074 120.300 0.008 0.000 2.207 220 Y HA -0.048 4.502 4.550 -0.001 0.000 0.287 220 Y C 2.512 178.346 175.900 -0.110 0.000 1.156 220 Y CA 1.565 59.617 58.100 -0.079 0.000 1.182 220 Y CB -0.257 38.136 38.460 -0.111 0.000 0.979 220 Y HN 0.163 nan 8.280 nan 0.000 0.521 221 R N -1.328 119.122 120.500 -0.084 0.000 2.092 221 R HA -0.143 4.196 4.340 -0.001 0.000 0.231 221 R C 2.031 178.042 176.300 -0.480 0.000 1.119 221 R CA 1.282 57.234 56.100 -0.246 0.000 0.970 221 R CB -0.441 29.758 30.300 -0.168 0.000 0.864 221 R HN 0.438 nan 8.270 nan 0.000 0.440 222 H N 0.124 118.909 119.070 -0.475 0.000 2.389 222 H HA -0.076 4.479 4.556 -0.001 0.000 0.299 222 H C 2.042 176.749 175.328 -1.036 0.000 1.081 222 H CA 1.151 56.666 56.048 -0.888 0.000 1.345 222 H CB -0.073 28.771 29.762 -1.530 0.000 1.393 222 H HN 0.128 nan 8.280 nan 0.000 0.520 223 M N 0.448 119.631 119.600 -0.695 0.000 2.099 223 M HA -0.141 4.338 4.480 -0.001 0.000 0.262 223 M C 2.299 178.429 176.300 -0.284 0.000 1.067 223 M CA 1.175 56.261 55.300 -0.357 0.000 1.124 223 M CB -0.976 31.509 32.600 -0.191 0.000 1.353 223 M HN 0.221 nan 8.290 nan 0.000 0.410 224 C N 0.077 119.126 119.300 -0.418 0.000 2.425 224 C HA -0.122 4.337 4.460 -0.001 0.000 0.277 224 C C 2.894 177.693 174.990 -0.319 0.000 1.280 224 C CA 1.232 60.075 59.018 -0.291 0.000 1.744 224 C CB -1.247 26.389 27.740 -0.173 0.000 1.989 224 C HN 0.609 nan 8.230 nan 0.000 0.491 225 R N -0.731 119.452 120.500 -0.529 0.000 2.092 225 R HA -0.151 4.189 4.340 -0.001 0.000 0.231 225 R C 2.247 178.339 176.300 -0.347 0.000 1.119 225 R CA 1.511 57.118 56.100 -0.823 0.000 0.970 225 R CB -0.531 29.331 30.300 -0.731 0.000 0.864 225 R HN 0.616 nan 8.270 nan 0.000 0.440 226 Y N 1.268 121.439 120.300 -0.215 0.000 2.163 226 Y HA -0.185 4.365 4.550 -0.001 0.000 0.288 226 Y C 2.180 178.091 175.900 0.018 0.000 1.136 226 Y CA 1.631 59.759 58.100 0.045 0.000 1.147 226 Y CB 0.037 38.604 38.460 0.177 0.000 0.987 226 Y HN 0.097 nan 8.280 nan 0.000 0.509 227 Q N -0.558 119.247 119.800 0.008 0.000 2.291 227 Q HA -0.107 4.233 4.340 -0.001 0.000 0.205 227 Q C 2.325 178.370 176.000 0.076 0.000 0.970 227 Q CA 1.362 57.181 55.803 0.026 0.000 0.876 227 Q CB -0.164 28.532 28.738 -0.070 0.000 0.935 227 Q HN 0.440 nan 8.270 nan 0.000 0.455 228 S N -0.550 115.079 115.700 -0.119 0.000 2.371 228 S HA 0.022 4.491 4.470 -0.001 0.000 0.221 228 S C 1.670 176.150 174.600 -0.200 0.000 1.036 228 S CA 1.106 59.308 58.200 0.003 0.000 0.965 228 S CB 0.069 63.334 63.200 0.109 0.000 0.845 228 S HN 0.541 nan 8.310 nan 0.000 0.475 229 G N -1.220 106.922 108.800 -1.097 0.000 3.228 229 G HA2 0.363 4.322 3.960 -0.001 0.000 0.245 229 G HA3 0.363 4.322 3.960 -0.001 0.000 0.245 229 G C 0.449 174.015 174.900 -2.224 0.000 1.051 229 G CA -0.136 43.699 45.100 -2.107 0.000 0.809 229 G HN 0.431 nan 8.290 nan 0.000 0.531 230 F N -0.677 118.425 119.950 -1.414 0.000 2.784 230 F HA 0.219 4.745 4.527 -0.001 0.000 0.316 230 F C 1.880 176.797 175.800 -1.471 0.000 1.026 230 F CA -1.170 55.864 58.000 -1.609 0.000 1.188 230 F CB -0.415 37.806 39.000 -1.298 0.000 0.999 230 F HN 0.125 nan 8.300 nan 0.000 0.605 231 F N 1.527 120.711 119.950 -1.277 0.000 2.126 231 F HA -0.192 4.334 4.527 -0.001 0.000 0.299 231 F C 2.027 177.662 175.800 -0.275 0.000 1.096 231 F CA 1.196 58.810 58.000 -0.642 0.000 1.255 231 F CB -1.340 37.469 39.000 -0.319 0.000 0.997 231 F HN 0.181 nan 8.300 nan 0.000 0.479 232 W N 2.509 122.909 121.300 -1.501 0.000 2.825 232 W HA 0.088 4.747 4.660 -0.001 0.000 0.243 232 W C 0.598 176.885 176.519 -0.387 0.000 1.293 232 W CA 0.578 57.242 57.345 -1.134 0.000 1.403 232 W CB -1.243 27.547 29.460 -1.117 0.000 1.134 232 W HN 0.279 nan 8.180 nan 0.000 0.666 233 R N 0.080 120.288 120.500 -0.488 0.000 2.629 233 R HA 0.167 4.506 4.340 -0.001 0.000 0.386 233 R C -0.205 176.079 176.300 -0.028 0.000 1.071 233 R CA -0.558 55.421 56.100 -0.201 0.000 1.104 233 R CB -0.945 29.121 30.300 -0.390 0.000 1.370 233 R HN 0.010 nan 8.270 nan 0.000 0.574 234 H N 2.504 121.564 119.070 -0.017 0.000 2.790 234 H HA -0.020 4.535 4.556 -0.001 0.000 0.358 234 H C 1.250 176.644 175.328 0.111 0.000 1.103 234 H CA 0.638 56.764 56.048 0.131 0.000 1.426 234 H CB 1.249 31.148 29.762 0.228 0.000 1.424 234 H HN 0.328 nan 8.280 nan 0.000 0.599 235 E N 3.649 123.654 120.200 -0.325 0.000 2.160 235 E HA -0.210 4.140 4.350 -0.001 0.000 0.195 235 E C 1.416 178.086 176.600 0.117 0.000 0.991 235 E CA 1.518 57.860 56.400 -0.096 0.000 0.810 235 E CB -0.202 29.398 29.700 -0.167 0.000 0.742 235 E HN 0.644 nan 8.360 nan 0.000 0.466 236 L N 0.574 122.039 121.223 0.403 0.000 2.456 236 L HA -0.030 4.309 4.340 -0.001 0.000 0.224 236 L C 2.060 179.150 176.870 0.367 0.000 1.148 236 L CA 0.449 55.524 54.840 0.392 0.000 0.825 236 L CB -0.148 42.191 42.059 0.467 0.000 0.937 236 L HN 0.271 nan 8.230 nan 0.000 0.450 237 L N -1.256 120.178 121.223 0.351 0.000 2.640 237 L HA 0.068 4.407 4.340 -0.001 0.000 0.230 237 L C 1.908 178.894 176.870 0.193 0.000 1.123 237 L CA 0.174 55.247 54.840 0.387 0.000 0.900 237 L CB -0.112 42.152 42.059 0.342 0.000 1.146 237 L HN 0.285 nan 8.230 nan 0.000 0.484 238 E N 1.431 121.681 120.200 0.084 0.000 2.085 238 E HA -0.264 4.085 4.350 -0.001 0.000 0.194 238 E C 1.572 178.128 176.600 -0.074 0.000 0.994 238 E CA 1.748 58.158 56.400 0.017 0.000 0.801 238 E CB 0.011 29.714 29.700 0.005 0.000 0.743 238 E HN 0.625 nan 8.360 nan 0.000 0.453 239 E N -0.034 120.022 120.200 -0.240 0.000 2.516 239 E HA -0.099 4.251 4.350 -0.001 0.000 0.199 239 E C -0.230 176.132 176.600 -0.397 0.000 1.069 239 E CA 0.325 56.515 56.400 -0.351 0.000 0.876 239 E CB -0.048 29.378 29.700 -0.457 0.000 0.843 239 E HN 0.198 nan 8.360 nan 0.000 0.530 240 Y N 0.419 120.750 120.300 0.051 0.000 2.496 240 Y HA 0.270 4.819 4.550 -0.001 0.000 0.331 240 Y C 0.871 176.765 175.900 -0.009 0.000 1.140 240 Y CA -1.304 56.820 58.100 0.041 0.000 1.166 240 Y CB 1.245 39.742 38.460 0.062 0.000 1.249 240 Y HN -0.150 nan 8.280 nan 0.000 0.479 241 D N 0.236 120.715 120.400 0.131 0.000 2.423 241 D HA 0.048 4.688 4.640 -0.001 0.000 0.212 241 D C -0.702 175.353 176.300 -0.408 0.000 1.060 241 D CA 0.704 54.577 54.000 -0.211 0.000 0.872 241 D CB 0.433 41.023 40.800 -0.351 0.000 1.012 241 D HN 0.448 nan 8.370 nan 0.000 0.503 242 W N 0.567 121.873 121.300 0.010 0.000 2.864 242 W HA 0.446 5.106 4.660 -0.001 0.000 0.343 242 W C -0.600 175.883 176.519 -0.060 0.000 1.109 242 W CA -1.140 56.170 57.345 -0.059 0.000 1.192 242 W CB 0.804 30.124 29.460 -0.233 0.000 1.426 242 W HN -0.212 nan 8.180 nan 0.000 0.529 243 Y N -0.689 119.761 120.300 0.250 0.000 2.588 243 Y HA 0.708 5.257 4.550 -0.001 0.000 0.343 243 Y C -1.691 174.419 175.900 0.349 0.000 1.065 243 Y CA -2.375 55.839 58.100 0.190 0.000 1.038 243 Y CB 1.484 40.115 38.460 0.285 0.000 1.297 243 Y HN 0.505 nan 8.280 nan 0.000 0.467 244 W N 5.283 126.608 121.300 0.041 0.000 2.543 244 W HA 0.527 5.186 4.660 -0.001 0.000 0.318 244 W C -1.237 175.212 176.519 -0.118 0.000 1.002 244 W CA -1.706 55.514 57.345 -0.209 0.000 1.302 244 W CB 1.705 30.980 29.460 -0.308 0.000 1.299 244 W HN 0.934 nan 8.180 nan 0.000 0.424 245 R N 4.300 124.979 120.500 0.299 0.000 2.389 245 R HA 0.496 4.836 4.340 -0.001 0.000 0.295 245 R C -1.445 174.943 176.300 0.147 0.000 1.075 245 R CA 0.091 56.313 56.100 0.204 0.000 1.005 245 R CB 0.869 31.261 30.300 0.152 0.000 0.987 245 R HN 0.216 nan 8.270 nan 0.000 0.452 246 V N 4.806 124.789 119.914 0.115 0.000 2.483 246 V HA 0.294 4.413 4.120 -0.001 0.000 0.297 246 V C -0.409 175.845 176.094 0.267 0.000 1.027 246 V CA -0.838 61.554 62.300 0.154 0.000 0.855 246 V CB 1.652 33.505 31.823 0.050 0.000 0.995 246 V HN 0.819 nan 8.190 nan 0.000 0.424 247 E N 5.434 125.814 120.200 0.300 0.000 2.250 247 E HA 0.521 4.871 4.350 -0.001 0.000 0.265 247 E C -2.517 174.257 176.600 0.291 0.000 1.033 247 E CA -1.973 54.612 56.400 0.307 0.000 0.888 247 E CB 1.829 31.750 29.700 0.367 0.000 1.151 247 E HN 0.376 nan 8.360 nan 0.000 0.412 248 P HA 0.103 nan 4.420 nan 0.000 0.276 248 P C -0.433 176.936 177.300 0.116 0.000 1.252 248 P CA -0.041 63.176 63.100 0.195 0.000 0.802 248 P CB 0.505 32.320 31.700 0.192 0.000 1.035 249 D N -1.506 118.944 120.400 0.083 0.000 2.907 249 D HA -0.160 4.480 4.640 -0.001 0.000 0.226 249 D C 0.004 176.269 176.300 -0.058 0.000 1.141 249 D CA 0.908 54.919 54.000 0.019 0.000 0.779 249 D CB -1.143 39.649 40.800 -0.013 0.000 1.095 249 D HN 0.232 nan 8.370 nan 0.000 0.430 250 I N 0.433 120.988 120.570 -0.024 0.000 2.793 250 I HA 0.317 4.486 4.170 -0.001 0.000 0.313 250 I C 0.517 176.422 176.117 -0.353 0.000 0.998 250 I CA -0.069 61.153 61.300 -0.131 0.000 1.140 250 I CB 1.261 39.328 38.000 0.111 0.000 1.327 250 I HN -0.190 nan 8.210 nan 0.000 0.491 251 K N 5.007 125.022 120.400 -0.641 0.000 2.426 251 K HA 0.626 4.945 4.320 -0.001 0.000 0.251 251 K C -1.581 174.519 176.600 -0.834 0.000 0.941 251 K CA -0.701 54.763 56.287 -1.372 0.000 0.808 251 K CB 2.206 33.906 32.500 -1.332 0.000 1.265 251 K HN 0.364 nan 8.250 nan 0.000 0.432 252 L N 3.510 124.349 121.223 -0.639 0.000 2.316 252 L HA 0.314 4.653 4.340 -0.001 0.000 0.280 252 L C -0.099 176.780 176.870 0.015 0.000 1.006 252 L CA -0.598 54.209 54.840 -0.055 0.000 0.836 252 L CB 0.648 42.809 42.059 0.170 0.000 1.221 252 L HN 0.712 nan 8.230 nan 0.000 0.418 253 Y N 1.010 121.365 120.300 0.092 0.000 2.516 253 Y HA 0.002 4.552 4.550 -0.001 0.000 0.291 253 Y C 0.999 176.928 175.900 0.048 0.000 1.131 253 Y CA -0.232 57.917 58.100 0.082 0.000 1.281 253 Y CB 0.105 38.606 38.460 0.068 0.000 1.013 253 Y HN 0.460 nan 8.280 nan 0.000 0.554 254 c N -0.634 118.086 118.600 0.200 0.000 2.971 254 c HA 0.384 4.953 4.570 -0.001 0.000 0.310 254 c C -0.449 173.694 174.090 0.089 0.000 1.285 254 c CA -1.664 54.719 56.329 0.089 0.000 1.593 254 c CB 1.616 44.150 42.510 0.039 0.000 2.076 254 c HN 0.114 nan 8.230 nan 0.000 0.472 255 D N 0.758 121.192 120.400 0.058 0.000 2.362 255 D HA 0.424 5.063 4.640 -0.001 0.000 0.242 255 D C -0.521 175.816 176.300 0.062 0.000 1.132 255 D CA 0.368 54.405 54.000 0.062 0.000 0.907 255 D CB 0.687 41.519 40.800 0.053 0.000 1.195 255 D HN 0.395 nan 8.370 nan 0.000 0.429 256 I N 1.897 122.502 120.570 0.058 0.000 2.420 256 I HA 0.113 4.283 4.170 -0.001 0.000 0.282 256 I C 0.324 176.492 176.117 0.085 0.000 1.019 256 I CA -0.572 60.723 61.300 -0.009 0.000 1.130 256 I CB 0.968 38.908 38.000 -0.100 0.000 1.262 256 I HN 0.033 nan 8.210 nan 0.000 0.454 257 N N 6.089 124.891 118.700 0.171 0.000 2.327 257 N HA 0.114 4.853 4.740 -0.001 0.000 0.231 257 N C -0.904 174.892 175.510 0.477 0.000 1.130 257 N CA 0.107 53.353 53.050 0.327 0.000 0.845 257 N CB 0.205 38.834 38.487 0.238 0.000 1.073 257 N HN 0.579 nan 8.380 nan 0.000 0.496 258 Y N -2.683 117.703 120.300 0.144 0.000 2.597 258 Y HA 0.441 4.990 4.550 -0.001 0.000 0.340 258 Y C -0.755 174.667 175.900 -0.798 0.000 1.097 258 Y CA -1.661 56.251 58.100 -0.313 0.000 1.037 258 Y CB 0.655 39.013 38.460 -0.169 0.000 1.305 258 Y HN -0.263 nan 8.280 nan 0.000 0.463 259 D N 1.675 121.388 120.400 -1.146 0.000 2.346 259 D HA 0.115 4.754 4.640 -0.001 0.000 0.260 259 D C 0.789 176.909 176.300 -0.300 0.000 1.252 259 D CA 0.269 53.786 54.000 -0.804 0.000 0.895 259 D CB 1.776 42.277 40.800 -0.497 0.000 1.097 259 D HN 0.565 nan 8.370 nan 0.000 0.489 260 V N 4.738 124.377 119.914 -0.460 0.000 2.427 260 V HA -0.218 3.901 4.120 -0.001 0.000 0.248 260 V C 1.921 177.826 176.094 -0.315 0.000 1.051 260 V CA 1.147 63.209 62.300 -0.398 0.000 1.048 260 V CB -0.646 30.669 31.823 -0.847 0.000 0.666 260 V HN 0.505 nan 8.190 nan 0.000 0.456 261 F N 0.751 120.466 119.950 -0.391 0.000 2.186 261 F HA -0.095 4.431 4.527 -0.001 0.000 0.299 261 F C 2.356 177.809 175.800 -0.578 0.000 1.090 261 F CA 1.635 59.246 58.000 -0.649 0.000 1.307 261 F CB -0.696 37.819 39.000 -0.807 0.000 1.019 261 F HN 0.071 nan 8.300 nan 0.000 0.489 262 K N -0.491 119.851 120.400 -0.097 0.000 2.057 262 K HA -0.220 4.100 4.320 -0.001 0.000 0.207 262 K C 1.993 178.523 176.600 -0.115 0.000 1.049 262 K CA 1.414 57.655 56.287 -0.077 0.000 0.931 262 K CB -0.837 31.664 32.500 0.001 0.000 0.714 262 K HN 0.337 nan 8.250 nan 0.000 0.440 263 W N 0.347 121.535 121.300 -0.187 0.000 2.358 263 W HA -0.179 4.480 4.660 -0.001 0.000 0.303 263 W C 1.580 177.939 176.519 -0.267 0.000 1.208 263 W CA 1.604 58.842 57.345 -0.178 0.000 1.274 263 W CB -0.024 29.407 29.460 -0.048 0.000 1.138 263 W HN 0.009 nan 8.180 nan 0.000 0.515 264 M N 0.129 119.597 119.600 -0.221 0.000 2.117 264 M HA -0.235 4.244 4.480 -0.001 0.000 0.262 264 M C 2.173 178.167 176.300 -0.509 0.000 1.065 264 M CA 1.894 56.943 55.300 -0.417 0.000 1.114 264 M CB -1.762 30.562 32.600 -0.461 0.000 1.361 264 M HN 0.278 nan 8.290 nan 0.000 0.408 265 Q N 0.299 119.785 119.800 -0.523 0.000 2.084 265 Q HA -0.182 4.158 4.340 -0.001 0.000 0.202 265 Q C 1.762 177.623 176.000 -0.233 0.000 0.978 265 Q CA 1.282 57.014 55.803 -0.119 0.000 0.844 265 Q CB 0.172 28.872 28.738 -0.062 0.000 0.898 265 Q HN 0.377 nan 8.270 nan 0.000 0.426 266 E N 0.373 120.355 120.200 -0.364 0.000 2.152 266 E HA -0.075 4.274 4.350 -0.001 0.000 0.192 266 E C 1.142 177.418 176.600 -0.541 0.000 0.983 266 E CA 0.702 56.872 56.400 -0.383 0.000 0.818 266 E CB -0.060 29.425 29.700 -0.358 0.000 0.758 266 E HN 0.442 nan 8.360 nan 0.000 0.467 267 N N 1.129 119.344 118.700 -0.808 0.000 2.270 267 N HA -0.018 4.722 4.740 -0.001 0.000 0.198 267 N C -0.651 174.410 175.510 -0.748 0.000 1.117 267 N CA 0.058 52.599 53.050 -0.849 0.000 0.845 267 N CB 0.511 38.180 38.487 -1.363 0.000 0.980 267 N HN 0.185 nan 8.380 nan 0.000 0.486 268 E N 0.801 120.473 120.200 -0.880 0.000 2.228 268 E HA -0.184 4.165 4.350 -0.001 0.000 0.213 268 E C -0.651 175.536 176.600 -0.688 0.000 1.282 268 E CA 0.756 56.304 56.400 -1.420 0.000 0.707 268 E CB -0.741 28.203 29.700 -1.261 0.000 1.150 268 E HN 0.190 nan 8.360 nan 0.000 0.362 269 K N 0.152 120.352 120.400 -0.332 0.000 2.123 269 K HA 0.374 4.693 4.320 -0.001 0.000 0.259 269 K C 0.898 177.688 176.600 0.317 0.000 0.960 269 K CA -0.531 55.739 56.287 -0.029 0.000 0.872 269 K CB 2.037 34.487 32.500 -0.083 0.000 1.079 269 K HN -0.047 nan 8.250 nan 0.000 0.440 270 V N 0.795 120.871 119.914 0.270 0.000 2.922 270 V HA 0.084 4.203 4.120 -0.001 0.000 0.242 270 V C -0.218 175.994 176.094 0.198 0.000 1.094 270 V CA 0.429 62.866 62.300 0.229 0.000 1.106 270 V CB -0.000 31.873 31.823 0.083 0.000 0.799 270 V HN 0.669 nan 8.190 nan 0.000 0.474 271 Y N 0.536 120.862 120.300 0.042 0.000 2.346 271 Y HA 0.714 5.263 4.550 -0.001 0.000 0.332 271 Y C -0.015 175.933 175.900 0.080 0.000 0.985 271 Y CA -0.680 57.425 58.100 0.009 0.000 1.112 271 Y CB 1.565 39.969 38.460 -0.092 0.000 1.170 271 Y HN 0.082 nan 8.280 nan 0.000 0.447 272 G N 5.521 114.214 108.800 -0.179 0.000 2.461 272 G HA2 0.590 4.550 3.960 -0.001 0.000 0.323 272 G HA3 0.590 4.550 3.960 -0.001 0.000 0.323 272 G C -1.790 173.139 174.900 0.048 0.000 1.229 272 G CA -0.633 44.497 45.100 0.049 0.000 0.941 272 G HN 0.643 nan 8.290 nan 0.000 0.477 273 F N -0.377 119.539 119.950 -0.058 0.000 2.692 273 F HA 0.813 5.340 4.527 -0.001 0.000 0.320 273 F C 0.684 176.447 175.800 -0.061 0.000 1.123 273 F CA -0.414 57.598 58.000 0.019 0.000 0.961 273 F CB 1.366 40.343 39.000 -0.039 0.000 1.383 273 F HN 0.571 nan 8.300 nan 0.000 0.483 274 T N -1.569 112.838 114.554 -0.245 0.000 3.397 274 T HA 0.357 4.706 4.350 -0.001 0.000 0.233 274 T C 0.221 175.037 174.700 0.193 0.000 0.969 274 T CA 0.478 62.392 62.100 -0.310 0.000 1.316 274 T CB -0.382 68.006 68.868 -0.800 0.000 1.175 274 T HN 0.477 nan 8.240 nan 0.000 0.381 275 V N 3.547 123.677 119.914 0.360 0.000 2.732 275 V HA 0.645 4.765 4.120 -0.001 0.000 0.297 275 V C 0.321 176.681 176.094 0.444 0.000 1.060 275 V CA -0.311 62.246 62.300 0.428 0.000 1.038 275 V CB 1.091 33.270 31.823 0.594 0.000 1.003 275 V HN 0.936 nan 8.190 nan 0.000 0.481 276 S N 4.585 120.383 115.700 0.164 0.000 2.595 276 S HA 0.906 5.376 4.470 -0.001 0.000 0.281 276 S C -0.924 173.480 174.600 -0.327 0.000 1.117 276 S CA -0.668 57.515 58.200 -0.028 0.000 0.873 276 S CB 2.309 65.531 63.200 0.036 0.000 1.108 276 S HN 0.845 nan 8.310 nan 0.000 0.477 277 I N 0.122 120.315 120.570 -0.628 0.000 2.961 277 I HA 0.398 4.568 4.170 -0.001 0.000 0.303 277 I C -1.900 173.683 176.117 -0.891 0.000 1.505 277 I CA -0.781 60.086 61.300 -0.722 0.000 0.964 277 I CB 1.846 39.454 38.000 -0.653 0.000 1.348 277 I HN 0.951 nan 8.210 nan 0.000 0.508 278 H N 2.684 121.239 119.070 -0.858 0.000 2.580 278 H HA 0.373 4.928 4.556 -0.001 0.000 0.322 278 H C -0.554 174.485 175.328 -0.481 0.000 1.082 278 H CA -0.139 55.487 56.048 -0.703 0.000 1.383 278 H CB 0.985 30.242 29.762 -0.841 0.000 1.450 278 H HN 0.345 nan 8.280 nan 0.000 0.505 279 E N 1.864 122.017 120.200 -0.078 0.000 2.374 279 E HA 0.073 4.422 4.350 -0.001 0.000 0.260 279 E C -1.083 175.433 176.600 -0.139 0.000 1.101 279 E CA -0.444 55.909 56.400 -0.078 0.000 0.907 279 E CB 0.397 29.983 29.700 -0.190 0.000 1.014 279 E HN 0.407 nan 8.360 nan 0.000 0.427 280 Y N 2.320 122.690 120.300 0.117 0.000 2.436 280 Y HA 0.089 4.639 4.550 -0.001 0.000 0.343 280 Y C 1.470 177.374 175.900 0.007 0.000 1.008 280 Y CA 0.008 58.160 58.100 0.087 0.000 1.241 280 Y CB 0.766 39.275 38.460 0.082 0.000 1.153 280 Y HN 0.754 nan 8.280 nan 0.000 0.521 281 E N 2.073 122.352 120.200 0.133 0.000 2.160 281 E HA -0.199 4.150 4.350 -0.001 0.000 0.195 281 E C 2.025 178.667 176.600 0.071 0.000 0.991 281 E CA 1.180 57.622 56.400 0.071 0.000 0.810 281 E CB 0.104 29.832 29.700 0.046 0.000 0.742 281 E HN 0.614 nan 8.360 nan 0.000 0.466 282 V N 0.287 120.232 119.914 0.052 0.000 2.828 282 V HA -0.224 3.896 4.120 -0.001 0.000 0.260 282 V C 1.852 177.866 176.094 -0.133 0.000 1.101 282 V CA 2.349 64.647 62.300 -0.004 0.000 1.123 282 V CB -0.385 31.436 31.823 -0.003 0.000 0.704 282 V HN 0.364 nan 8.190 nan 0.000 0.493 283 T N 0.794 115.252 114.554 -0.160 0.000 3.043 283 T HA 0.180 4.529 4.350 -0.001 0.000 0.263 283 T C 1.041 175.836 174.700 0.159 0.000 1.094 283 T CA 1.253 63.255 62.100 -0.163 0.000 1.127 283 T CB -0.180 68.647 68.868 -0.069 0.000 0.905 283 T HN 0.761 nan 8.240 nan 0.000 0.490 284 I N -1.643 119.036 120.570 0.183 0.000 2.913 284 I HA 0.361 4.530 4.170 -0.001 0.000 0.334 284 I C -2.119 174.149 176.117 0.252 0.000 1.449 284 I CA -1.815 59.649 61.300 0.274 0.000 0.867 284 I CB 1.154 39.179 38.000 0.042 0.000 1.918 284 I HN -0.211 nan 8.210 nan 0.000 0.556 285 P HA -0.194 nan 4.420 nan 0.000 0.216 285 P C 1.196 178.643 177.300 0.244 0.000 1.150 285 P CA 2.098 65.327 63.100 0.216 0.000 0.843 285 P CB -0.048 31.760 31.700 0.181 0.000 0.787 286 T N -4.751 110.012 114.554 0.349 0.000 3.174 286 T HA 0.228 4.578 4.350 -0.001 0.000 0.269 286 T C 1.538 176.386 174.700 0.247 0.000 1.017 286 T CA -0.402 61.890 62.100 0.320 0.000 0.899 286 T CB -0.634 68.437 68.868 0.339 0.000 1.077 286 T HN -0.060 nan 8.240 nan 0.000 0.552 287 L N -0.450 120.761 121.223 -0.019 0.000 2.056 287 L HA 0.099 4.439 4.340 -0.001 0.000 0.207 287 L C 2.323 179.049 176.870 -0.240 0.000 1.078 287 L CA 1.342 55.816 54.840 -0.609 0.000 0.749 287 L CB -0.283 41.234 42.059 -0.902 0.000 0.901 287 L HN 0.553 nan 8.230 nan 0.000 0.433 288 W N 0.787 121.956 121.300 -0.218 0.000 2.379 288 W HA -0.279 4.380 4.660 -0.001 0.000 0.307 288 W C 2.451 178.923 176.519 -0.077 0.000 1.200 288 W CA 1.780 59.015 57.345 -0.184 0.000 1.297 288 W CB -0.180 29.231 29.460 -0.083 0.000 1.140 288 W HN 0.363 nan 8.180 nan 0.000 0.507 289 Q N -0.095 119.749 119.800 0.073 0.000 2.061 289 Q HA -0.209 4.131 4.340 -0.001 0.000 0.204 289 Q C 1.932 177.908 176.000 -0.040 0.000 0.984 289 Q CA 2.886 58.698 55.803 0.015 0.000 0.846 289 Q CB -0.488 28.315 28.738 0.108 0.000 0.902 289 Q HN 0.064 nan 8.270 nan 0.000 0.421 290 T N 0.349 114.899 114.554 -0.007 0.000 2.746 290 T HA -0.104 4.245 4.350 -0.001 0.000 0.267 290 T C 2.061 176.760 174.700 -0.002 0.000 1.039 290 T CA 1.436 63.548 62.100 0.021 0.000 1.142 290 T CB -0.243 68.660 68.868 0.057 0.000 0.866 290 T HN 0.256 nan 8.240 nan 0.000 0.444 291 S N 1.074 116.707 115.700 -0.112 0.000 2.383 291 S HA 0.004 4.473 4.470 -0.001 0.000 0.227 291 S C 2.083 176.574 174.600 -0.181 0.000 1.026 291 S CA 0.880 59.039 58.200 -0.068 0.000 0.981 291 S CB -0.254 62.776 63.200 -0.285 0.000 0.818 291 S HN 0.291 nan 8.310 nan 0.000 0.472 292 M N 1.509 120.861 119.600 -0.413 0.000 2.254 292 M HA -0.015 4.465 4.480 -0.001 0.000 0.265 292 M C 1.308 177.533 176.300 -0.126 0.000 1.066 292 M CA 1.093 56.176 55.300 -0.361 0.000 1.123 292 M CB -1.394 30.936 32.600 -0.449 0.000 1.388 292 M HN 0.142 nan 8.290 nan 0.000 0.425 293 D N -0.216 120.153 120.400 -0.051 0.000 2.144 293 D HA -0.133 4.506 4.640 -0.001 0.000 0.200 293 D C 1.778 178.108 176.300 0.050 0.000 0.978 293 D CA 0.867 54.869 54.000 0.005 0.000 0.833 293 D CB -0.373 40.447 40.800 0.034 0.000 0.961 293 D HN 0.285 nan 8.370 nan 0.000 0.470 294 F N 1.443 121.387 119.950 -0.009 0.000 2.134 294 F HA -0.170 4.356 4.527 -0.001 0.000 0.299 294 F C 1.997 177.823 175.800 0.042 0.000 1.097 294 F CA 0.980 59.013 58.000 0.056 0.000 1.264 294 F CB -0.074 39.033 39.000 0.179 0.000 1.001 294 F HN -0.161 nan 8.300 nan 0.000 0.479 295 I N 0.696 121.246 120.570 -0.033 0.000 2.179 295 I HA -0.266 3.903 4.170 -0.001 0.000 0.242 295 I C 2.259 178.270 176.117 -0.177 0.000 1.088 295 I CA 1.440 62.669 61.300 -0.118 0.000 1.357 295 I CB -1.373 36.607 38.000 -0.034 0.000 1.051 295 I HN 0.199 nan 8.210 nan 0.000 0.409 296 K N 0.609 120.932 120.400 -0.128 0.000 2.147 296 K HA -0.220 4.099 4.320 -0.001 0.000 0.205 296 K C 2.096 178.606 176.600 -0.150 0.000 1.049 296 K CA 1.332 57.550 56.287 -0.114 0.000 0.936 296 K CB -0.082 32.373 32.500 -0.075 0.000 0.722 296 K HN 0.160 nan 8.250 nan 0.000 0.446 297 K N 0.483 120.769 120.400 -0.190 0.000 2.243 297 K HA 0.005 4.325 4.320 -0.001 0.000 0.201 297 K C 0.197 176.603 176.600 -0.323 0.000 1.051 297 K CA 0.762 56.922 56.287 -0.212 0.000 0.970 297 K CB 0.423 32.821 32.500 -0.170 0.000 0.755 297 K HN 0.035 nan 8.250 nan 0.000 0.465 298 N N 1.160 119.579 118.700 -0.469 0.000 2.757 298 N HA 0.108 4.848 4.740 -0.001 0.000 0.296 298 N C -2.416 172.802 175.510 -0.486 0.000 1.874 298 N CA -0.970 51.708 53.050 -0.620 0.000 0.885 298 N CB 1.571 39.484 38.487 -0.957 0.000 1.242 298 N HN 0.121 nan 8.380 nan 0.000 0.488 299 P HA -0.219 nan 4.420 nan 0.000 0.217 299 P C 1.262 178.453 177.300 -0.182 0.000 1.148 299 P CA 1.459 64.441 63.100 -0.196 0.000 0.828 299 P CB 0.339 31.950 31.700 -0.149 0.000 0.783 300 E N -0.608 119.422 120.200 -0.283 0.000 2.265 300 E HA -0.201 4.148 4.350 -0.001 0.000 0.196 300 E C 1.416 177.957 176.600 -0.097 0.000 0.996 300 E CA 1.161 57.431 56.400 -0.218 0.000 0.832 300 E CB -1.120 28.406 29.700 -0.291 0.000 0.756 300 E HN 0.283 nan 8.360 nan 0.000 0.491 301 Y N 0.630 120.832 120.300 -0.164 0.000 2.519 301 Y HA 0.180 4.730 4.550 -0.001 0.000 0.287 301 Y C 1.167 177.054 175.900 -0.022 0.000 1.128 301 Y CA -0.627 57.354 58.100 -0.199 0.000 1.282 301 Y CB -0.271 37.944 38.460 -0.409 0.000 1.027 301 Y HN 0.020 nan 8.280 nan 0.000 0.551 302 L N 1.761 123.081 121.223 0.161 0.000 2.325 302 L HA 0.168 4.507 4.340 -0.001 0.000 0.284 302 L C 0.110 177.052 176.870 0.119 0.000 1.089 302 L CA -0.113 54.829 54.840 0.169 0.000 0.836 302 L CB 0.027 42.136 42.059 0.084 0.000 1.184 302 L HN 0.012 nan 8.230 nan 0.000 0.444 303 D N 3.784 124.268 120.400 0.140 0.000 2.390 303 D HA -0.042 4.597 4.640 -0.001 0.000 0.249 303 D C 0.862 177.200 176.300 0.063 0.000 1.144 303 D CA 0.141 54.197 54.000 0.094 0.000 0.880 303 D CB 1.091 41.949 40.800 0.097 0.000 1.182 303 D HN 0.817 nan 8.370 nan 0.000 0.451 304 E N 2.391 122.617 120.200 0.043 0.000 2.331 304 E HA -0.213 4.137 4.350 -0.001 0.000 0.199 304 E C 0.108 176.725 176.600 0.029 0.000 1.008 304 E CA 0.953 57.371 56.400 0.030 0.000 0.843 304 E CB -0.190 29.521 29.700 0.018 0.000 0.761 304 E HN 0.322 nan 8.360 nan 0.000 0.507 305 N N 1.351 120.071 118.700 0.033 0.000 2.467 305 N HA 0.060 4.800 4.740 -0.001 0.000 0.278 305 N C -1.024 174.507 175.510 0.034 0.000 1.306 305 N CA -0.420 52.646 53.050 0.026 0.000 0.905 305 N CB 0.457 38.955 38.487 0.018 0.000 1.236 305 N HN 0.266 nan 8.380 nan 0.000 0.509 306 N N -0.226 118.502 118.700 0.046 0.000 2.326 306 N HA 0.014 4.753 4.740 -0.001 0.000 0.239 306 N C -0.002 175.541 175.510 0.055 0.000 1.301 306 N CA -0.389 52.694 53.050 0.056 0.000 0.909 306 N CB 0.674 39.201 38.487 0.066 0.000 1.156 306 N HN -0.011 nan 8.380 nan 0.000 0.462 307 L N 0.623 121.890 121.223 0.073 0.000 3.036 307 L HA 0.319 4.659 4.340 -0.001 0.000 0.237 307 L C 1.232 178.189 176.870 0.145 0.000 1.319 307 L CA -0.165 54.732 54.840 0.095 0.000 1.112 307 L CB -0.613 41.515 42.059 0.115 0.000 1.480 307 L HN 0.812 nan 8.230 nan 0.000 0.506 308 M N -0.814 118.856 119.600 0.117 0.000 2.202 308 M HA -0.168 4.312 4.480 -0.001 0.000 0.262 308 M C 2.062 178.441 176.300 0.132 0.000 1.063 308 M CA 1.676 57.061 55.300 0.142 0.000 1.097 308 M CB -0.367 32.307 32.600 0.124 0.000 1.382 308 M HN 0.349 nan 8.290 nan 0.000 0.413 309 S N -0.272 115.490 115.700 0.104 0.000 2.419 309 S HA -0.129 4.341 4.470 -0.001 0.000 0.235 309 S C 1.573 176.226 174.600 0.090 0.000 1.019 309 S CA 1.340 59.584 58.200 0.074 0.000 0.982 309 S CB -0.736 62.495 63.200 0.051 0.000 0.789 309 S HN 0.687 nan 8.310 nan 0.000 0.490 310 F N 1.849 121.784 119.950 -0.024 0.000 2.234 310 F HA 0.143 4.669 4.527 -0.001 0.000 0.296 310 F C 1.523 177.277 175.800 -0.076 0.000 1.089 310 F CA 1.006 58.976 58.000 -0.051 0.000 1.343 310 F CB -0.204 38.785 39.000 -0.017 0.000 1.040 310 F HN 0.077 nan 8.300 nan 0.000 0.498 311 L N -0.963 120.219 121.223 -0.067 0.000 2.341 311 L HA 0.103 4.443 4.340 -0.001 0.000 0.214 311 L C 0.695 177.464 176.870 -0.169 0.000 1.115 311 L CA 0.617 55.392 54.840 -0.108 0.000 0.820 311 L CB -0.418 41.721 42.059 0.133 0.000 0.944 311 L HN 0.159 nan 8.230 nan 0.000 0.452 312 S N -1.081 114.549 115.700 -0.116 0.000 2.533 312 S HA 0.305 4.774 4.470 -0.001 0.000 0.271 312 S C -0.138 174.418 174.600 -0.073 0.000 1.143 312 S CA -0.739 57.379 58.200 -0.137 0.000 0.891 312 S CB 1.237 64.403 63.200 -0.057 0.000 1.105 312 S HN 0.210 nan 8.310 nan 0.000 0.468 313 N N 1.379 120.026 118.700 -0.088 0.000 2.299 313 N HA 0.088 4.827 4.740 -0.001 0.000 0.187 313 N C -0.593 174.904 175.510 -0.022 0.000 1.099 313 N CA 0.303 53.322 53.050 -0.051 0.000 0.867 313 N CB 0.225 38.675 38.487 -0.062 0.000 0.974 313 N HN 0.686 nan 8.380 nan 0.000 0.477 314 D N -0.436 119.956 120.400 -0.014 0.000 2.891 314 D HA 0.144 4.783 4.640 -0.001 0.000 0.312 314 D C -0.749 175.579 176.300 0.046 0.000 1.354 314 D CA -0.801 53.207 54.000 0.013 0.000 0.838 314 D CB -0.806 40.000 40.800 0.010 0.000 1.117 314 D HN -0.085 nan 8.370 nan 0.000 0.473 315 N N 0.236 118.967 118.700 0.052 0.000 2.721 315 N HA -0.163 4.576 4.740 -0.001 0.000 0.249 315 N C 1.169 176.753 175.510 0.123 0.000 1.072 315 N CA 0.915 54.010 53.050 0.075 0.000 0.710 315 N CB -1.087 37.433 38.487 0.055 0.000 0.993 315 N HN 0.630 nan 8.380 nan 0.000 0.547 316 G N -1.256 107.656 108.800 0.186 0.000 2.217 316 G HA2 -0.399 3.560 3.960 -0.001 0.000 0.246 316 G HA3 -0.399 3.560 3.960 -0.001 0.000 0.246 316 G C 0.998 176.148 174.900 0.418 0.000 0.990 316 G CA 0.690 46.006 45.100 0.360 0.000 0.627 316 G HN 0.452 nan 8.290 nan 0.000 0.522 317 K N 0.398 120.940 120.400 0.236 0.000 2.009 317 K HA -0.008 4.311 4.320 -0.001 0.000 0.210 317 K C 1.527 178.299 176.600 0.286 0.000 1.049 317 K CA 1.823 58.241 56.287 0.219 0.000 0.929 317 K CB -0.283 32.285 32.500 0.113 0.000 0.714 317 K HN 0.742 nan 8.250 nan 0.000 0.440 318 T N -2.974 111.638 114.554 0.096 0.000 2.916 318 T HA 0.243 4.592 4.350 -0.001 0.000 0.292 318 T C -1.084 173.234 174.700 -0.638 0.000 1.055 318 T CA -0.970 61.035 62.100 -0.159 0.000 1.009 318 T CB 1.449 70.257 68.868 -0.100 0.000 1.118 318 T HN 0.030 nan 8.240 nan 0.000 0.497 319 Y N 3.270 122.817 120.300 -1.256 0.000 2.316 319 Y HA 0.325 4.875 4.550 -0.001 0.000 0.331 319 Y C 1.176 176.688 175.900 -0.647 0.000 1.083 319 Y CA -1.690 55.580 58.100 -1.384 0.000 1.206 319 Y CB 0.856 38.541 38.460 -1.292 0.000 1.195 319 Y HN 0.855 nan 8.280 nan 0.000 0.497 320 N N 5.029 123.400 118.700 -0.548 0.000 2.461 320 N HA -0.020 4.719 4.740 -0.001 0.000 0.188 320 N C 0.439 175.553 175.510 -0.659 0.000 1.134 320 N CA 1.021 53.787 53.050 -0.473 0.000 0.878 320 N CB -0.284 38.007 38.487 -0.327 0.000 0.972 320 N HN 0.891 nan 8.380 nan 0.000 0.456 321 L N -2.901 117.429 121.223 -1.488 0.000 5.044 321 L HA -0.240 4.100 4.340 -0.001 0.000 0.412 321 L C -0.468 175.830 176.870 -0.953 0.000 0.971 321 L CA 0.057 53.980 54.840 -1.528 0.000 1.411 321 L CB -2.680 39.004 42.059 -0.624 0.000 1.884 321 L HN 0.195 nan 8.230 nan 0.000 0.631 322 c N 1.587 119.627 118.600 -0.934 0.000 2.653 322 c HA 0.478 5.047 4.570 -0.001 0.000 0.421 322 c C 0.768 174.534 174.090 -0.540 0.000 1.334 322 c CA 0.404 56.150 56.329 -0.972 0.000 1.885 322 c CB -0.448 41.169 42.510 -1.488 0.000 2.645 322 c HN 0.452 nan 8.230 nan 0.000 0.601 323 H N 0.177 118.958 119.070 -0.480 0.000 3.014 323 H HA 0.435 4.991 4.556 -0.001 0.000 0.337 323 H C -1.625 173.617 175.328 -0.144 0.000 1.320 323 H CA -1.154 54.754 56.048 -0.235 0.000 1.128 323 H CB 0.234 29.982 29.762 -0.023 0.000 1.862 323 H HN 0.369 nan 8.280 nan 0.000 0.536 324 F N 0.353 120.409 119.950 0.176 0.000 2.427 324 F HA 0.134 4.661 4.527 -0.001 0.000 0.352 324 F C 0.382 176.401 175.800 0.365 0.000 1.100 324 F CA -0.567 57.454 58.000 0.035 0.000 1.191 324 F CB 0.434 39.397 39.000 -0.062 0.000 1.128 324 F HN 0.423 nan 8.300 nan 0.000 0.533 325 W N 4.272 125.757 121.300 0.309 0.000 2.581 325 W HA 0.204 4.863 4.660 -0.001 0.000 0.359 325 W C 1.571 178.320 176.519 0.384 0.000 1.167 325 W CA -0.818 56.715 57.345 0.314 0.000 1.517 325 W CB 0.183 29.802 29.460 0.264 0.000 1.519 325 W HN 0.669 nan 8.180 nan 0.000 0.431 326 S N 2.020 117.973 115.700 0.422 0.000 2.465 326 S HA -0.313 4.156 4.470 -0.001 0.000 0.241 326 S C 1.394 176.060 174.600 0.110 0.000 1.000 326 S CA 1.607 59.998 58.200 0.318 0.000 0.964 326 S CB -0.425 62.942 63.200 0.278 0.000 0.763 326 S HN 0.648 nan 8.310 nan 0.000 0.512 327 N N 0.695 119.303 118.700 -0.154 0.000 2.272 327 N HA -0.022 4.717 4.740 -0.001 0.000 0.185 327 N C 0.106 175.652 175.510 0.059 0.000 1.014 327 N CA 0.947 53.879 53.050 -0.197 0.000 0.870 327 N CB -0.302 37.765 38.487 -0.701 0.000 0.975 327 N HN 0.580 nan 8.380 nan 0.000 0.433 328 F N 1.391 121.315 119.950 -0.044 0.000 2.403 328 F HA 0.424 4.950 4.527 -0.001 0.000 0.355 328 F C -0.965 174.781 175.800 -0.090 0.000 1.119 328 F CA -1.043 56.856 58.000 -0.169 0.000 1.007 328 F CB 0.939 39.616 39.000 -0.539 0.000 1.194 328 F HN -0.133 nan 8.300 nan 0.000 0.443 329 E N 6.823 126.838 120.200 -0.307 0.000 2.304 329 E HA 0.468 4.817 4.350 -0.001 0.000 0.277 329 E C -1.336 174.874 176.600 -0.651 0.000 0.898 329 E CA -0.633 55.595 56.400 -0.286 0.000 0.764 329 E CB 2.770 32.494 29.700 0.039 0.000 1.216 329 E HN 0.514 nan 8.360 nan 0.000 0.419 330 I N 2.516 122.684 120.570 -0.669 0.000 2.493 330 I HA 0.623 4.792 4.170 -0.001 0.000 0.279 330 I C -0.541 175.331 176.117 -0.409 0.000 1.045 330 I CA -0.365 60.531 61.300 -0.674 0.000 1.106 330 I CB 1.381 38.876 38.000 -0.842 0.000 1.216 330 I HN 0.542 nan 8.210 nan 0.000 0.459 331 A N 5.316 127.826 122.820 -0.518 0.000 2.567 331 A HA 0.584 4.904 4.320 -0.001 0.000 0.289 331 A C -1.332 176.243 177.584 -0.015 0.000 1.177 331 A CA -0.711 51.212 52.037 -0.189 0.000 0.694 331 A CB 1.874 20.770 19.000 -0.173 0.000 1.292 331 A HN 0.571 nan 8.150 nan 0.000 0.425 332 N N 0.607 119.225 118.700 -0.136 0.000 2.419 332 N HA 0.267 5.006 4.740 -0.001 0.000 0.264 332 N C 0.638 175.912 175.510 -0.394 0.000 1.031 332 N CA -0.268 52.472 53.050 -0.517 0.000 0.951 332 N CB 0.988 38.967 38.487 -0.847 0.000 1.101 332 N HN 0.574 nan 8.380 nan 0.000 0.488 333 L N 2.870 123.976 121.223 -0.195 0.000 2.261 333 L HA -0.158 4.181 4.340 -0.001 0.000 0.216 333 L C 1.696 178.372 176.870 -0.324 0.000 1.114 333 L CA 0.762 55.535 54.840 -0.112 0.000 0.777 333 L CB -0.229 41.858 42.059 0.048 0.000 0.910 333 L HN 0.552 nan 8.230 nan 0.000 0.440 334 N N 0.028 118.492 118.700 -0.394 0.000 2.453 334 N HA -0.140 4.599 4.740 -0.001 0.000 0.183 334 N C 1.793 177.048 175.510 -0.425 0.000 1.041 334 N CA 0.833 53.672 53.050 -0.351 0.000 0.900 334 N CB -0.004 38.284 38.487 -0.332 0.000 0.961 334 N HN 0.263 nan 8.380 nan 0.000 0.443 335 L N 0.087 120.941 121.223 -0.615 0.000 2.005 335 L HA -0.021 4.318 4.340 -0.001 0.000 0.207 335 L C 1.827 178.283 176.870 -0.691 0.000 1.072 335 L CA 1.524 55.947 54.840 -0.694 0.000 0.744 335 L CB -0.881 40.571 42.059 -1.012 0.000 0.895 335 L HN 0.132 nan 8.230 nan 0.000 0.433 336 W N -0.104 120.749 121.300 -0.745 0.000 2.392 336 W HA -0.092 4.567 4.660 -0.001 0.000 0.279 336 W C 2.388 178.170 176.519 -1.229 0.000 1.225 336 W CA 0.327 56.891 57.345 -1.302 0.000 1.233 336 W CB -0.243 28.009 29.460 -2.013 0.000 1.122 336 W HN 0.050 nan 8.180 nan 0.000 0.561 337 R N 0.835 120.960 120.500 -0.626 0.000 2.307 337 R HA -0.005 4.335 4.340 -0.001 0.000 0.199 337 R C 1.384 177.499 176.300 -0.307 0.000 1.000 337 R CA 0.580 56.468 56.100 -0.353 0.000 1.023 337 R CB -0.353 29.875 30.300 -0.121 0.000 0.908 337 R HN -0.002 nan 8.270 nan 0.000 0.473 338 S N 0.638 116.103 115.700 -0.392 0.000 2.579 338 S HA 0.119 4.588 4.470 -0.001 0.000 0.275 338 S C -1.832 172.475 174.600 -0.488 0.000 1.345 338 S CA -1.270 56.580 58.200 -0.583 0.000 1.031 338 S CB 1.245 64.150 63.200 -0.492 0.000 0.892 338 S HN -0.212 nan 8.310 nan 0.000 0.529 339 P HA -0.085 nan 4.420 nan 0.000 0.215 339 P C 1.701 178.746 177.300 -0.425 0.000 1.153 339 P CA 2.029 64.923 63.100 -0.344 0.000 0.853 339 P CB -0.266 31.297 31.700 -0.228 0.000 0.788 340 A N -1.317 121.012 122.820 -0.819 0.000 1.873 340 A HA -0.269 4.050 4.320 -0.001 0.000 0.218 340 A C 2.335 179.554 177.584 -0.609 0.000 1.193 340 A CA 1.890 53.096 52.037 -1.385 0.000 0.629 340 A CB -1.980 16.047 19.000 -1.623 0.000 0.826 340 A HN 0.179 nan 8.150 nan 0.000 0.447 341 Y N 0.219 120.315 120.300 -0.341 0.000 2.220 341 Y HA -0.102 4.447 4.550 -0.001 0.000 0.291 341 Y C 2.553 178.500 175.900 0.078 0.000 1.129 341 Y CA 1.691 59.827 58.100 0.061 0.000 1.161 341 Y CB -0.262 38.258 38.460 0.100 0.000 0.997 341 Y HN 0.250 nan 8.280 nan 0.000 0.522 342 R N 0.168 120.646 120.500 -0.036 0.000 2.096 342 R HA -0.217 4.122 4.340 -0.001 0.000 0.240 342 R C 2.102 178.423 176.300 0.036 0.000 1.139 342 R CA 2.160 58.298 56.100 0.062 0.000 0.952 342 R CB -0.339 30.018 30.300 0.095 0.000 0.854 342 R HN 0.453 nan 8.270 nan 0.000 0.436 343 E N -0.704 119.499 120.200 0.005 0.000 2.150 343 E HA -0.202 4.148 4.350 -0.001 0.000 0.193 343 E C 1.625 178.131 176.600 -0.156 0.000 0.985 343 E CA 0.928 57.376 56.400 0.080 0.000 0.814 343 E CB -0.126 29.761 29.700 0.310 0.000 0.752 343 E HN 0.310 nan 8.360 nan 0.000 0.466 344 Y N 0.503 120.447 120.300 -0.593 0.000 2.114 344 Y HA -0.262 4.287 4.550 -0.001 0.000 0.284 344 Y C 1.960 177.544 175.900 -0.527 0.000 1.143 344 Y CA 1.436 58.923 58.100 -1.021 0.000 1.135 344 Y CB -0.594 37.514 38.460 -0.587 0.000 0.980 344 Y HN 0.072 nan 8.280 nan 0.000 0.499 345 F N 1.213 120.763 119.950 -0.666 0.000 2.095 345 F HA -0.199 4.327 4.527 -0.001 0.000 0.298 345 F C 2.216 177.888 175.800 -0.215 0.000 1.104 345 F CA 2.322 60.022 58.000 -0.501 0.000 1.232 345 F CB -0.924 37.831 39.000 -0.409 0.000 0.987 345 F HN 0.150 nan 8.300 nan 0.000 0.475 346 D N -0.455 119.786 120.400 -0.265 0.000 2.133 346 D HA -0.181 4.458 4.640 -0.001 0.000 0.195 346 D C 2.161 178.382 176.300 -0.130 0.000 0.997 346 D CA 2.045 55.947 54.000 -0.164 0.000 0.840 346 D CB -0.418 40.413 40.800 0.052 0.000 0.947 346 D HN 0.347 nan 8.370 nan 0.000 0.452 347 T N 0.208 114.651 114.554 -0.184 0.000 2.708 347 T HA -0.104 4.246 4.350 -0.001 0.000 0.266 347 T C 2.105 176.727 174.700 -0.130 0.000 1.037 347 T CA 0.877 62.905 62.100 -0.121 0.000 1.146 347 T CB -0.303 68.495 68.868 -0.117 0.000 0.865 347 T HN 0.166 nan 8.240 nan 0.000 0.435 348 L N 0.734 121.786 121.223 -0.286 0.000 2.046 348 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 348 L C 2.576 179.414 176.870 -0.053 0.000 1.077 348 L CA 1.344 56.105 54.840 -0.132 0.000 0.747 348 L CB -0.582 41.292 42.059 -0.307 0.000 0.896 348 L HN 0.209 nan 8.230 nan 0.000 0.432 349 D N -0.578 119.702 120.400 -0.200 0.000 2.117 349 D HA -0.192 4.447 4.640 -0.001 0.000 0.197 349 D C 2.058 178.440 176.300 0.137 0.000 0.987 349 D CA 1.420 55.392 54.000 -0.047 0.000 0.829 349 D CB 0.083 40.633 40.800 -0.417 0.000 0.961 349 D HN 0.339 nan 8.370 nan 0.000 0.460 350 H N -0.698 118.321 119.070 -0.086 0.000 2.462 350 H HA 0.058 4.613 4.556 -0.001 0.000 0.292 350 H C 1.899 177.167 175.328 -0.100 0.000 1.049 350 H CA 0.989 56.837 56.048 -0.333 0.000 1.334 350 H CB 0.203 29.654 29.762 -0.519 0.000 1.404 350 H HN 0.073 nan 8.280 nan 0.000 0.544 351 Q N 0.184 120.024 119.800 0.068 0.000 2.119 351 Q HA -0.092 4.248 4.340 -0.001 0.000 0.201 351 Q C 1.285 177.311 176.000 0.043 0.000 0.972 351 Q CA 1.432 57.284 55.803 0.082 0.000 0.847 351 Q CB 0.114 28.939 28.738 0.146 0.000 0.903 351 Q HN 0.679 nan 8.270 nan 0.000 0.433 352 G N -1.798 106.939 108.800 -0.105 0.000 2.184 352 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.206 352 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.206 352 G C 0.867 175.349 174.900 -0.697 0.000 0.995 352 G CA 0.519 45.429 45.100 -0.317 0.000 0.651 352 G HN 0.558 nan 8.290 nan 0.000 0.511 353 G N 0.377 108.385 108.800 -1.321 0.000 2.462 353 G HA2 0.004 3.963 3.960 -0.001 0.000 0.220 353 G HA3 0.004 3.963 3.960 -0.001 0.000 0.220 353 G C 1.443 175.333 174.900 -1.683 0.000 1.121 353 G CA 1.571 45.231 45.100 -2.398 0.000 0.758 353 G HN 0.463 nan 8.290 nan 0.000 0.559 354 F N -0.240 119.135 119.950 -0.960 0.000 2.269 354 F HA 0.128 4.655 4.527 -0.001 0.000 0.301 354 F C 1.957 177.250 175.800 -0.845 0.000 1.082 354 F CA 0.732 58.290 58.000 -0.737 0.000 1.360 354 F CB -0.233 38.252 39.000 -0.858 0.000 1.041 354 F HN 0.135 nan 8.300 nan 0.000 0.512 355 F N -3.592 116.224 119.950 -0.224 0.000 2.637 355 F HA 0.094 4.620 4.527 -0.001 0.000 0.284 355 F C 1.599 177.364 175.800 -0.059 0.000 1.105 355 F CA -0.024 57.882 58.000 -0.157 0.000 1.356 355 F CB -0.963 37.922 39.000 -0.191 0.000 1.096 355 F HN -0.195 nan 8.300 nan 0.000 0.616 356 Y N 0.524 120.829 120.300 0.009 0.000 2.544 356 Y HA 0.149 4.698 4.550 -0.001 0.000 0.286 356 Y C 1.122 176.994 175.900 -0.047 0.000 1.141 356 Y CA -0.312 57.775 58.100 -0.021 0.000 1.299 356 Y CB -0.696 37.731 38.460 -0.054 0.000 1.030 356 Y HN 0.145 nan 8.280 nan 0.000 0.543 357 E N -0.765 119.421 120.200 -0.024 0.000 4.106 357 E HA 0.404 4.753 4.350 -0.001 0.000 0.167 357 E C 0.013 176.676 176.600 0.105 0.000 1.009 357 E CA -0.828 55.595 56.400 0.038 0.000 1.003 357 E CB 1.144 30.815 29.700 -0.049 0.000 1.840 357 E HN -0.233 nan 8.360 nan 0.000 0.386 358 R N 0.829 121.423 120.500 0.157 0.000 2.499 358 R HA 0.102 4.442 4.340 -0.001 0.000 0.252 358 R C -1.522 174.994 176.300 0.360 0.000 1.309 358 R CA -0.329 55.934 56.100 0.273 0.000 1.425 358 R CB 0.199 30.758 30.300 0.431 0.000 1.392 358 R HN 0.314 nan 8.270 nan 0.000 0.766 359 W N 0.983 122.299 121.300 0.026 0.000 2.417 359 W HA 0.192 4.851 4.660 -0.001 0.000 0.332 359 W C 1.037 177.622 176.519 0.111 0.000 1.413 359 W CA 0.056 57.378 57.345 -0.038 0.000 1.299 359 W CB -0.114 29.110 29.460 -0.392 0.000 1.304 359 W HN 0.323 nan 8.180 nan 0.000 0.565 360 G N 2.988 111.961 108.800 0.288 0.000 2.476 360 G HA2 0.129 4.088 3.960 -0.001 0.000 0.286 360 G HA3 0.129 4.088 3.960 -0.001 0.000 0.286 360 G C 0.790 175.782 174.900 0.153 0.000 1.177 360 G CA -0.459 44.773 45.100 0.221 0.000 0.870 360 G HN 0.559 nan 8.290 nan 0.000 0.528 361 D N 0.504 120.930 120.400 0.043 0.000 2.312 361 D HA -0.089 4.550 4.640 -0.001 0.000 0.211 361 D C 2.117 178.287 176.300 -0.217 0.000 0.964 361 D CA 0.869 54.785 54.000 -0.140 0.000 0.877 361 D CB 0.003 40.590 40.800 -0.355 0.000 0.924 361 D HN 0.340 nan 8.370 nan 0.000 0.515 362 A N 2.415 125.238 122.820 0.005 0.000 1.855 362 A HA -0.064 4.255 4.320 -0.001 0.000 0.215 362 A C 0.171 177.882 177.584 0.211 0.000 1.191 362 A CA 1.384 53.550 52.037 0.214 0.000 0.613 362 A CB -1.378 17.895 19.000 0.455 0.000 0.829 362 A HN 0.261 nan 8.150 nan 0.000 0.442 363 P HA -0.043 nan 4.420 nan 0.000 0.221 363 P C 1.583 178.928 177.300 0.075 0.000 1.150 363 P CA 1.133 64.228 63.100 -0.009 0.000 0.800 363 P CB -0.146 31.463 31.700 -0.152 0.000 0.787 364 V N 0.477 120.441 119.914 0.084 0.000 2.307 364 V HA -0.241 3.879 4.120 -0.001 0.000 0.245 364 V C 2.579 178.915 176.094 0.404 0.000 1.045 364 V CA 1.900 64.322 62.300 0.203 0.000 1.024 364 V CB -1.649 30.306 31.823 0.221 0.000 0.651 364 V HN 0.216 nan 8.190 nan 0.000 0.449 365 H N -0.433 118.774 119.070 0.228 0.000 2.387 365 H HA -0.137 4.419 4.556 -0.001 0.000 0.299 365 H C 2.536 178.009 175.328 0.242 0.000 1.090 365 H CA 1.334 57.499 56.048 0.197 0.000 1.332 365 H CB 0.127 30.016 29.762 0.211 0.000 1.386 365 H HN 0.390 nan 8.280 nan 0.000 0.516 366 S N 0.424 116.340 115.700 0.360 0.000 2.368 366 S HA -0.104 4.365 4.470 -0.001 0.000 0.224 366 S C 2.211 176.868 174.600 0.094 0.000 1.029 366 S CA 0.783 59.135 58.200 0.255 0.000 0.988 366 S CB -0.089 63.204 63.200 0.156 0.000 0.838 366 S HN 0.277 nan 8.310 nan 0.000 0.462 367 I N 1.712 122.304 120.570 0.037 0.000 2.226 367 I HA -0.225 3.944 4.170 -0.001 0.000 0.245 367 I C 2.676 178.555 176.117 -0.396 0.000 1.100 367 I CA 1.081 62.304 61.300 -0.128 0.000 1.374 367 I CB -0.450 37.460 38.000 -0.151 0.000 1.057 367 I HN 0.271 nan 8.210 nan 0.000 0.413 368 A N 0.695 123.284 122.820 -0.384 0.000 1.858 368 A HA -0.159 4.161 4.320 -0.001 0.000 0.216 368 A C 2.546 179.814 177.584 -0.528 0.000 1.190 368 A CA 1.855 53.420 52.037 -0.787 0.000 0.617 368 A CB -0.932 18.165 19.000 0.162 0.000 0.827 368 A HN 0.415 nan 8.150 nan 0.000 0.443 369 A N -0.263 122.448 122.820 -0.182 0.000 1.902 369 A HA 0.166 4.485 4.320 -0.001 0.000 0.217 369 A C 2.449 179.976 177.584 -0.095 0.000 1.181 369 A CA 2.112 54.031 52.037 -0.197 0.000 0.623 369 A CB -0.940 17.792 19.000 -0.447 0.000 0.818 369 A HN 1.100 nan 8.150 nan 0.000 0.443 370 A N -1.000 121.807 122.820 -0.022 0.000 2.066 370 A HA 0.200 4.519 4.320 -0.001 0.000 0.218 370 A C 2.009 179.585 177.584 -0.013 0.000 1.157 370 A CA 1.237 53.309 52.037 0.057 0.000 0.670 370 A CB -0.306 18.793 19.000 0.165 0.000 0.804 370 A HN 0.463 nan 8.150 nan 0.000 0.453 371 L N -2.545 118.576 121.223 -0.170 0.000 2.425 371 L HA 0.157 4.496 4.340 -0.001 0.000 0.215 371 L C 1.582 178.522 176.870 0.117 0.000 1.065 371 L CA 0.293 55.067 54.840 -0.110 0.000 0.842 371 L CB -0.161 41.737 42.059 -0.268 0.000 1.033 371 L HN 0.283 nan 8.230 nan 0.000 0.474 372 F N 0.451 120.389 119.950 -0.021 0.000 2.743 372 F HA 0.245 4.771 4.527 -0.001 0.000 0.297 372 F C 0.906 176.692 175.800 -0.022 0.000 1.131 372 F CA -0.146 57.842 58.000 -0.021 0.000 1.426 372 F CB -0.510 38.455 39.000 -0.057 0.000 1.116 372 F HN -0.114 nan 8.300 nan 0.000 0.583 373 L N -0.064 121.241 121.223 0.138 0.000 2.322 373 L HA 0.466 4.805 4.340 -0.001 0.000 0.269 373 L C -2.416 174.493 176.870 0.064 0.000 1.012 373 L CA -2.198 52.687 54.840 0.076 0.000 0.815 373 L CB 1.651 43.728 42.059 0.030 0.000 1.295 373 L HN -0.362 nan 8.230 nan 0.000 0.438 374 P HA 0.072 nan 4.420 nan 0.000 0.271 374 P C -0.248 177.074 177.300 0.038 0.000 1.216 374 P CA -0.402 62.723 63.100 0.042 0.000 0.771 374 P CB 0.562 32.284 31.700 0.036 0.000 0.864 375 K N 2.579 122.997 120.400 0.029 0.000 2.281 375 K HA -0.182 4.137 4.320 -0.001 0.000 0.203 375 K C 0.720 177.334 176.600 0.024 0.000 1.046 375 K CA 1.615 57.918 56.287 0.026 0.000 0.938 375 K CB -0.517 31.985 32.500 0.003 0.000 0.737 375 K HN 0.358 nan 8.250 nan 0.000 0.458 376 D N 0.924 121.331 120.400 0.011 0.000 2.352 376 D HA -0.090 4.549 4.640 -0.001 0.000 0.232 376 D C 0.889 177.199 176.300 0.018 0.000 1.055 376 D CA 0.428 54.431 54.000 0.006 0.000 0.891 376 D CB 0.154 40.943 40.800 -0.019 0.000 0.897 376 D HN 0.122 nan 8.370 nan 0.000 0.529 377 K N 0.124 120.550 120.400 0.043 0.000 2.393 377 K HA 0.238 4.557 4.320 -0.001 0.000 0.193 377 K C 0.725 177.390 176.600 0.108 0.000 1.026 377 K CA -0.140 56.185 56.287 0.063 0.000 1.064 377 K CB 1.036 33.583 32.500 0.078 0.000 0.833 377 K HN 0.320 nan 8.250 nan 0.000 0.521 378 I N 0.921 121.566 120.570 0.126 0.000 2.392 378 I HA 0.122 4.292 4.170 -0.001 0.000 0.295 378 I C -0.435 175.831 176.117 0.249 0.000 0.985 378 I CA -0.775 60.637 61.300 0.186 0.000 1.221 378 I CB 1.035 39.129 38.000 0.157 0.000 1.366 378 I HN -0.008 nan 8.210 nan 0.000 0.467 379 H N 5.486 124.603 119.070 0.078 0.000 2.667 379 H HA 0.334 4.889 4.556 -0.001 0.000 0.353 379 H C -1.583 173.487 175.328 -0.430 0.000 1.072 379 H CA -0.586 55.391 56.048 -0.120 0.000 1.214 379 H CB 1.267 30.888 29.762 -0.236 0.000 1.600 379 H HN 0.440 nan 8.280 nan 0.000 0.527 380 Y N 5.825 125.326 120.300 -1.332 0.000 2.367 380 Y HA 0.290 4.839 4.550 -0.001 0.000 0.342 380 Y C -1.335 173.686 175.900 -1.464 0.000 0.979 380 Y CA -1.480 55.631 58.100 -1.648 0.000 1.161 380 Y CB 0.106 37.780 38.460 -1.310 0.000 1.155 380 Y HN 0.617 nan 8.280 nan 0.000 0.503 381 F N 5.335 124.437 119.950 -1.414 0.000 2.619 381 F HA 0.097 4.624 4.527 -0.001 0.000 0.350 381 F C 1.694 176.712 175.800 -1.304 0.000 1.259 381 F CA 0.275 57.628 58.000 -1.077 0.000 1.204 381 F CB 0.029 38.618 39.000 -0.686 0.000 1.556 381 F HN 0.688 nan 8.300 nan 0.000 0.650 382 S N -0.594 114.333 115.700 -1.289 0.000 2.469 382 S HA -0.190 4.279 4.470 -0.001 0.000 0.238 382 S C 1.481 175.896 174.600 -0.309 0.000 0.998 382 S CA 1.219 58.893 58.200 -0.876 0.000 0.957 382 S CB -0.275 62.705 63.200 -0.367 0.000 0.764 382 S HN 0.677 nan 8.310 nan 0.000 0.514 383 D N 0.608 120.871 120.400 -0.228 0.000 2.360 383 D HA 0.117 4.756 4.640 -0.001 0.000 0.210 383 D C 0.400 176.685 176.300 -0.026 0.000 1.047 383 D CA -0.183 53.779 54.000 -0.063 0.000 0.854 383 D CB -0.118 40.669 40.800 -0.022 0.000 0.936 383 D HN 0.445 nan 8.370 nan 0.000 0.514 384 I N 1.736 122.253 120.570 -0.089 0.000 2.304 384 I HA 0.280 4.449 4.170 -0.001 0.000 0.291 384 I C 0.775 176.905 176.117 0.022 0.000 1.018 384 I CA -0.786 60.473 61.300 -0.068 0.000 1.260 384 I CB 1.702 39.567 38.000 -0.226 0.000 1.390 384 I HN -0.132 nan 8.210 nan 0.000 0.475 385 G N 6.040 114.926 108.800 0.143 0.000 2.361 385 G HA2 0.245 4.205 3.960 -0.001 0.000 0.260 385 G HA3 0.245 4.205 3.960 -0.001 0.000 0.260 385 G C -1.298 173.826 174.900 0.373 0.000 1.261 385 G CA 0.116 45.402 45.100 0.310 0.000 0.897 385 G HN 0.549 nan 8.290 nan 0.000 0.499 386 Y N 2.055 122.505 120.300 0.250 0.000 2.513 386 Y HA 0.557 5.106 4.550 -0.001 0.000 0.340 386 Y C -1.203 174.808 175.900 0.184 0.000 1.055 386 Y CA -1.340 56.821 58.100 0.102 0.000 1.020 386 Y CB 2.151 40.651 38.460 0.066 0.000 1.301 386 Y HN 0.729 nan 8.280 nan 0.000 0.453 387 H N 3.831 122.418 119.070 -0.805 0.000 2.689 387 H HA 0.453 5.008 4.556 -0.001 0.000 0.346 387 H C -2.006 172.851 175.328 -0.784 0.000 1.037 387 H CA -0.555 55.152 56.048 -0.568 0.000 1.234 387 H CB 0.988 30.492 29.762 -0.430 0.000 1.572 387 H HN 0.804 nan 8.280 nan 0.000 0.524 388 H N 5.470 123.958 119.070 -0.971 0.000 2.744 388 H HA 0.382 4.937 4.556 -0.001 0.000 0.339 388 H C -2.793 172.245 175.328 -0.484 0.000 1.004 388 H CA -2.382 53.336 56.048 -0.549 0.000 1.257 388 H CB 1.648 31.273 29.762 -0.229 0.000 1.552 388 H HN 0.502 nan 8.280 nan 0.000 0.522 389 P HA -0.039 nan 4.420 nan 0.000 0.260 389 P C -2.329 175.030 177.300 0.099 0.000 1.172 389 P CA -0.650 62.322 63.100 -0.213 0.000 0.760 389 P CB 0.524 32.183 31.700 -0.068 0.000 0.773 390 P HA 0.179 nan 4.420 nan 0.000 0.276 390 P C -1.018 175.976 177.300 -0.510 0.000 1.585 390 P CA 0.010 62.894 63.100 -0.360 0.000 1.162 390 P CB 0.383 31.818 31.700 -0.442 0.000 1.556 391 Y N -0.097 120.149 120.300 -0.089 0.000 2.468 391 Y HA 0.542 5.092 4.550 -0.001 0.000 0.342 391 Y C 0.553 176.519 175.900 0.110 0.000 1.021 391 Y CA -0.937 57.067 58.100 -0.160 0.000 1.079 391 Y CB 1.098 39.192 38.460 -0.610 0.000 1.226 391 Y HN -0.202 nan 8.280 nan 0.000 0.460 392 D N 0.977 121.637 120.400 0.433 0.000 2.340 392 D HA 0.179 4.818 4.640 -0.001 0.000 0.240 392 D C -0.951 175.607 176.300 0.429 0.000 1.001 392 D CA -0.632 53.665 54.000 0.495 0.000 0.888 392 D CB 1.946 43.038 40.800 0.487 0.000 1.310 392 D HN 0.536 nan 8.370 nan 0.000 0.474 393 N N 1.087 120.043 118.700 0.428 0.000 2.479 393 N HA 0.317 5.056 4.740 -0.001 0.000 0.261 393 N C -1.668 174.030 175.510 0.313 0.000 0.979 393 N CA -0.365 52.875 53.050 0.317 0.000 0.930 393 N CB 1.097 39.738 38.487 0.257 0.000 1.172 393 N HN 0.242 nan 8.380 nan 0.000 0.499 394 c N 5.490 124.235 118.600 0.242 0.000 2.346 394 c HA 0.495 5.065 4.570 -0.001 0.000 0.326 394 c C -2.500 171.722 174.090 0.220 0.000 1.224 394 c CA -1.587 54.877 56.329 0.226 0.000 1.408 394 c CB 0.777 43.394 42.510 0.178 0.000 2.089 394 c HN 0.593 nan 8.230 nan 0.000 0.456 395 P HA 0.042 nan 4.420 nan 0.000 0.258 395 P C 0.533 177.983 177.300 0.251 0.000 1.172 395 P CA 0.685 63.911 63.100 0.210 0.000 0.762 395 P CB 0.293 32.109 31.700 0.194 0.000 0.764 396 L N 1.563 122.903 121.223 0.195 0.000 2.341 396 L HA 0.031 4.370 4.340 -0.001 0.000 0.214 396 L C 0.918 177.874 176.870 0.144 0.000 1.115 396 L CA 0.536 55.483 54.840 0.179 0.000 0.820 396 L CB -0.320 41.861 42.059 0.204 0.000 0.944 396 L HN 0.340 nan 8.230 nan 0.000 0.452 397 D N 0.452 120.941 120.400 0.149 0.000 2.339 397 D HA -0.001 4.638 4.640 -0.001 0.000 0.256 397 D C 1.196 177.581 176.300 0.142 0.000 1.214 397 D CA -0.027 54.047 54.000 0.123 0.000 0.877 397 D CB 0.851 41.715 40.800 0.105 0.000 1.111 397 D HN -0.161 nan 8.370 nan 0.000 0.478 398 K N 3.046 123.506 120.400 0.100 0.000 2.074 398 K HA -0.221 4.099 4.320 -0.001 0.000 0.209 398 K C 1.515 178.204 176.600 0.148 0.000 1.048 398 K CA 1.216 57.564 56.287 0.101 0.000 0.926 398 K CB -0.109 32.420 32.500 0.049 0.000 0.713 398 K HN 0.507 nan 8.250 nan 0.000 0.444 399 E N 0.689 120.955 120.200 0.110 0.000 2.031 399 E HA -0.108 4.241 4.350 -0.001 0.000 0.193 399 E C 2.039 178.706 176.600 0.111 0.000 0.994 399 E CA 0.957 57.415 56.400 0.097 0.000 0.800 399 E CB -0.159 29.582 29.700 0.068 0.000 0.752 399 E HN -0.006 nan 8.360 nan 0.000 0.447 400 V N 0.328 120.309 119.914 0.113 0.000 2.295 400 V HA -0.266 3.853 4.120 -0.001 0.000 0.246 400 V C 2.092 178.265 176.094 0.132 0.000 1.049 400 V CA 2.126 64.488 62.300 0.104 0.000 1.024 400 V CB -0.703 31.174 31.823 0.089 0.000 0.648 400 V HN 0.388 nan 8.190 nan 0.000 0.447 401 Y N 1.576 121.910 120.300 0.057 0.000 2.097 401 Y HA -0.276 4.273 4.550 -0.001 0.000 0.282 401 Y C 2.355 178.290 175.900 0.059 0.000 1.152 401 Y CA 2.369 60.506 58.100 0.061 0.000 1.136 401 Y CB -0.513 37.983 38.460 0.060 0.000 0.975 401 Y HN 0.361 nan 8.280 nan 0.000 0.498 402 N N -1.010 117.869 118.700 0.297 0.000 2.142 402 N HA -0.161 4.578 4.740 -0.001 0.000 0.186 402 N C 1.854 177.412 175.510 0.080 0.000 1.023 402 N CA 1.247 54.411 53.050 0.190 0.000 0.852 402 N CB -0.222 38.374 38.487 0.182 0.000 0.998 402 N HN 0.176 nan 8.380 nan 0.000 0.424 403 S N 0.667 116.413 115.700 0.077 0.000 2.399 403 S HA -0.006 4.463 4.470 -0.001 0.000 0.231 403 S C 1.030 175.654 174.600 0.039 0.000 1.022 403 S CA 0.821 59.055 58.200 0.056 0.000 0.983 403 S CB -0.078 63.159 63.200 0.061 0.000 0.803 403 S HN 0.370 nan 8.310 nan 0.000 0.480 404 N N 1.630 120.341 118.700 0.018 0.000 2.251 404 N HA 0.138 4.878 4.740 -0.001 0.000 0.217 404 N C -0.697 174.788 175.510 -0.042 0.000 1.124 404 N CA -0.034 53.020 53.050 0.006 0.000 0.843 404 N CB 0.076 38.576 38.487 0.022 0.000 1.024 404 N HN 0.273 nan 8.380 nan 0.000 0.501 405 N N 0.751 119.410 118.700 -0.068 0.000 2.705 405 N HA -0.165 4.575 4.740 -0.001 0.000 0.255 405 N C -0.379 175.028 175.510 -0.173 0.000 1.008 405 N CA 0.558 53.554 53.050 -0.091 0.000 0.742 405 N CB -1.960 36.516 38.487 -0.019 0.000 0.906 405 N HN 0.294 nan 8.380 nan 0.000 0.541 406 c N 0.442 118.780 118.600 -0.436 0.000 2.657 406 c HA 0.029 4.598 4.570 -0.001 0.000 0.420 406 c C 1.927 175.813 174.090 -0.339 0.000 1.323 406 c CA -0.221 55.815 56.329 -0.487 0.000 1.894 406 c CB 0.136 42.069 42.510 -0.961 0.000 2.681 406 c HN 0.423 nan 8.230 nan 0.000 0.613 407 E N 0.107 120.270 120.200 -0.062 0.000 2.501 407 E HA 0.087 4.436 4.350 -0.001 0.000 0.201 407 E C 0.492 177.059 176.600 -0.055 0.000 1.016 407 E CA -0.171 56.255 56.400 0.044 0.000 0.920 407 E CB 0.193 30.010 29.700 0.195 0.000 1.023 407 E HN 0.856 nan 8.360 nan 0.000 0.474 408 c N -0.082 118.358 118.600 -0.266 0.000 2.325 408 c HA 0.460 5.029 4.570 -0.001 0.000 0.370 408 c C 0.220 174.285 174.090 -0.042 0.000 1.217 408 c CA -1.268 54.754 56.329 -0.512 0.000 2.254 408 c CB 1.011 42.846 42.510 -1.125 0.000 2.282 408 c HN 0.064 nan 8.230 nan 0.000 0.564 409 D N 1.387 121.742 120.400 -0.075 0.000 2.347 409 D HA 0.153 4.793 4.640 -0.001 0.000 0.235 409 D C 0.944 177.287 176.300 0.071 0.000 1.149 409 D CA 0.285 54.299 54.000 0.025 0.000 0.850 409 D CB 1.308 42.121 40.800 0.022 0.000 1.061 409 D HN 0.654 nan 8.370 nan 0.000 0.487 410 Q N 1.674 121.510 119.800 0.061 0.000 2.152 410 Q HA -0.139 4.200 4.340 -0.001 0.000 0.206 410 Q C 1.983 178.143 176.000 0.267 0.000 0.985 410 Q CA 1.327 57.207 55.803 0.128 0.000 0.863 410 Q CB -0.012 28.724 28.738 -0.003 0.000 0.904 410 Q HN 0.572 nan 8.270 nan 0.000 0.422 411 G N 0.438 109.335 108.800 0.162 0.000 2.535 411 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.218 411 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.218 411 G C 0.860 175.949 174.900 0.316 0.000 1.122 411 G CA 0.533 45.725 45.100 0.152 0.000 0.769 411 G HN 0.378 nan 8.290 nan 0.000 0.549 412 N N -0.085 118.792 118.700 0.295 0.000 2.230 412 N HA 0.062 4.801 4.740 -0.001 0.000 0.202 412 N C -0.305 175.423 175.510 0.362 0.000 1.119 412 N CA -0.436 52.798 53.050 0.307 0.000 0.851 412 N CB 0.365 38.972 38.487 0.200 0.000 0.990 412 N HN 0.159 nan 8.380 nan 0.000 0.497 413 D N 0.109 120.732 120.400 0.371 0.000 2.493 413 D HA -0.122 4.517 4.640 -0.001 0.000 0.240 413 D C 0.529 176.942 176.300 0.188 0.000 1.142 413 D CA 0.173 54.299 54.000 0.211 0.000 0.872 413 D CB 0.456 41.275 40.800 0.031 0.000 1.173 413 D HN 0.015 nan 8.370 nan 0.000 0.467 414 F N 2.949 122.918 119.950 0.031 0.000 2.416 414 F HA -0.041 4.485 4.527 -0.001 0.000 0.296 414 F C 2.093 177.769 175.800 -0.205 0.000 1.099 414 F CA 0.697 58.683 58.000 -0.024 0.000 1.427 414 F CB -0.495 38.492 39.000 -0.021 0.000 1.079 414 F HN 0.424 nan 8.300 nan 0.000 0.536 415 T N 0.854 115.211 114.554 -0.330 0.000 2.616 415 T HA -0.336 4.013 4.350 -0.001 0.000 0.261 415 T C 1.454 175.575 174.700 -0.964 0.000 1.105 415 T CA 2.442 64.111 62.100 -0.719 0.000 1.159 415 T CB -0.902 67.453 68.868 -0.854 0.000 0.856 415 T HN 0.232 nan 8.240 nan 0.000 0.449 416 F N 1.782 121.473 119.950 -0.431 0.000 2.693 416 F HA 0.295 4.821 4.527 -0.001 0.000 0.303 416 F C 1.314 177.073 175.800 -0.069 0.000 1.097 416 F CA -0.528 57.338 58.000 -0.222 0.000 1.330 416 F CB -0.485 38.462 39.000 -0.088 0.000 1.067 416 F HN 0.148 nan 8.300 nan 0.000 0.565 417 Q N -0.154 119.573 119.800 -0.122 0.000 2.421 417 Q HA 0.147 4.486 4.340 -0.001 0.000 0.255 417 Q C 1.727 177.668 176.000 -0.099 0.000 1.013 417 Q CA 0.368 56.157 55.803 -0.023 0.000 0.895 417 Q CB 0.903 29.619 28.738 -0.038 0.000 1.271 417 Q HN 0.412 nan 8.270 nan 0.000 0.460 418 G N 0.813 109.641 108.800 0.046 0.000 2.469 418 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.220 418 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.220 418 G C 0.955 175.879 174.900 0.040 0.000 1.136 418 G CA 0.734 45.867 45.100 0.056 0.000 0.759 418 G HN 0.705 nan 8.290 nan 0.000 0.562 419 Y N 1.072 121.307 120.300 -0.109 0.000 2.546 419 Y HA 0.353 4.902 4.550 -0.001 0.000 0.287 419 Y C 1.890 177.727 175.900 -0.106 0.000 1.158 419 Y CA -0.223 57.847 58.100 -0.051 0.000 1.307 419 Y CB -0.139 38.376 38.460 0.092 0.000 1.036 419 Y HN 0.189 nan 8.280 nan 0.000 0.532 420 S N -1.615 113.684 115.700 -0.668 0.000 2.661 420 S HA 0.167 4.636 4.470 -0.001 0.000 0.265 420 S C 0.473 174.755 174.600 -0.531 0.000 1.225 420 S CA -0.315 57.268 58.200 -1.028 0.000 0.986 420 S CB 0.620 62.828 63.200 -1.654 0.000 1.008 420 S HN 0.227 nan 8.310 nan 0.000 0.565 421 c N 1.746 120.049 118.600 -0.495 0.000 2.849 421 c HA 0.427 4.996 4.570 -0.001 0.000 0.271 421 c C 1.969 176.004 174.090 -0.092 0.000 1.519 421 c CA -0.676 55.451 56.329 -0.337 0.000 1.783 421 c CB -0.908 41.305 42.510 -0.494 0.000 2.869 421 c HN 0.982 nan 8.230 nan 0.000 0.527 422 G N 1.108 109.729 108.800 -0.298 0.000 2.421 422 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.216 422 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.216 422 G C 1.723 176.572 174.900 -0.086 0.000 1.171 422 G CA 0.803 45.663 45.100 -0.400 0.000 0.775 422 G HN 0.566 nan 8.290 nan 0.000 0.543 423 K N 0.294 120.677 120.400 -0.029 0.000 2.032 423 K HA -0.152 4.167 4.320 -0.001 0.000 0.209 423 K C 2.485 179.140 176.600 0.092 0.000 1.048 423 K CA 1.723 58.054 56.287 0.075 0.000 0.927 423 K CB -0.125 32.391 32.500 0.027 0.000 0.712 423 K HN 0.217 nan 8.250 nan 0.000 0.441 424 E N -0.466 119.788 120.200 0.090 0.000 2.118 424 E HA -0.207 4.143 4.350 -0.001 0.000 0.195 424 E C 1.687 178.469 176.600 0.303 0.000 0.992 424 E CA 1.391 57.862 56.400 0.119 0.000 0.804 424 E CB -0.308 29.380 29.700 -0.022 0.000 0.741 424 E HN 0.409 nan 8.360 nan 0.000 0.458 425 Y N -0.654 119.834 120.300 0.314 0.000 2.184 425 Y HA -0.246 4.304 4.550 -0.001 0.000 0.290 425 Y C 1.727 177.704 175.900 0.128 0.000 1.129 425 Y CA 1.452 59.687 58.100 0.225 0.000 1.144 425 Y CB -0.302 38.210 38.460 0.086 0.000 0.995 425 Y HN 0.041 nan 8.280 nan 0.000 0.513 426 Y N 0.895 121.227 120.300 0.053 0.000 2.181 426 Y HA -0.248 4.301 4.550 -0.001 0.000 0.288 426 Y C 2.304 178.136 175.900 -0.114 0.000 1.146 426 Y CA 1.950 60.035 58.100 -0.025 0.000 1.164 426 Y CB -0.587 37.922 38.460 0.082 0.000 0.982 426 Y HN 0.203 nan 8.280 nan 0.000 0.515 427 D N -0.726 119.714 120.400 0.067 0.000 2.144 427 D HA -0.125 4.515 4.640 -0.001 0.000 0.200 427 D C 2.232 178.506 176.300 -0.044 0.000 0.978 427 D CA 1.323 55.318 54.000 -0.009 0.000 0.833 427 D CB -0.532 40.258 40.800 -0.015 0.000 0.961 427 D HN 0.324 nan 8.370 nan 0.000 0.470 428 A N 0.514 123.301 122.820 -0.056 0.000 2.015 428 A HA -0.136 4.183 4.320 -0.001 0.000 0.219 428 A C 1.958 179.444 177.584 -0.162 0.000 1.163 428 A CA 1.074 53.068 52.037 -0.071 0.000 0.646 428 A CB -0.156 18.843 19.000 -0.002 0.000 0.806 428 A HN 0.075 nan 8.150 nan 0.000 0.448 429 Q N -1.601 118.022 119.800 -0.294 0.000 2.392 429 Q HA 0.159 4.498 4.340 -0.001 0.000 0.203 429 Q C 1.095 176.986 176.000 -0.182 0.000 0.917 429 Q CA 0.679 56.296 55.803 -0.310 0.000 0.939 429 Q CB 0.349 28.753 28.738 -0.557 0.000 1.063 429 Q HN 0.905 nan 8.270 nan 0.000 0.516 430 G N 1.586 110.311 108.800 -0.126 0.000 2.160 430 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.251 430 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.251 430 G C 0.023 174.887 174.900 -0.061 0.000 1.008 430 G CA 0.120 45.178 45.100 -0.070 0.000 0.724 430 G HN 0.264 nan 8.290 nan 0.000 0.514 431 L N 0.139 121.309 121.223 -0.089 0.000 2.371 431 L HA 0.453 4.792 4.340 -0.001 0.000 0.272 431 L C 1.064 178.010 176.870 0.127 0.000 1.124 431 L CA -1.019 53.788 54.840 -0.055 0.000 0.816 431 L CB 1.474 43.329 42.059 -0.340 0.000 1.129 431 L HN -0.057 nan 8.230 nan 0.000 0.448 432 V N 3.773 123.765 119.914 0.131 0.000 2.470 432 V HA 0.068 4.187 4.120 -0.001 0.000 0.276 432 V C 0.468 176.688 176.094 0.210 0.000 1.040 432 V CA -0.461 61.913 62.300 0.124 0.000 1.008 432 V CB 0.493 32.364 31.823 0.080 0.000 0.990 432 V HN 0.658 nan 8.190 nan 0.000 0.477 433 K N 6.877 127.284 120.400 0.011 0.000 2.202 433 K HA 0.339 4.659 4.320 -0.001 0.000 0.264 433 K C -2.245 174.240 176.600 -0.191 0.000 1.010 433 K CA -1.384 54.710 56.287 -0.321 0.000 0.940 433 K CB 0.317 32.226 32.500 -0.985 0.000 0.983 433 K HN 0.458 nan 8.250 nan 0.000 0.475 434 P HA -0.011 nan 4.420 nan 0.000 0.268 434 P C 0.078 177.411 177.300 0.055 0.000 1.205 434 P CA -0.031 63.058 63.100 -0.018 0.000 0.771 434 P CB 0.911 32.634 31.700 0.038 0.000 0.858 435 K N 2.923 123.370 120.400 0.079 0.000 2.097 435 K HA -0.213 4.107 4.320 -0.001 0.000 0.214 435 K C 1.463 178.094 176.600 0.051 0.000 1.052 435 K CA 2.114 58.450 56.287 0.082 0.000 0.932 435 K CB -0.364 32.163 32.500 0.046 0.000 0.716 435 K HN 0.598 nan 8.250 nan 0.000 0.455 436 N N -0.178 118.549 118.700 0.045 0.000 2.320 436 N HA -0.058 4.682 4.740 -0.001 0.000 0.237 436 N C 1.211 176.735 175.510 0.023 0.000 1.129 436 N CA 0.057 53.093 53.050 -0.023 0.000 0.854 436 N CB -0.551 37.928 38.487 -0.014 0.000 1.083 436 N HN 0.458 nan 8.380 nan 0.000 0.504 437 W N 1.748 122.977 121.300 -0.119 0.000 2.325 437 W HA -0.110 4.550 4.660 -0.001 0.000 0.299 437 W C 0.615 177.158 176.519 0.041 0.000 1.215 437 W CA 0.448 57.667 57.345 -0.208 0.000 1.244 437 W CB -0.751 28.163 29.460 -0.910 0.000 1.140 437 W HN -0.030 nan 8.180 nan 0.000 0.523 438 K N 1.034 120.899 120.400 -0.892 0.000 2.280 438 K HA -0.126 4.194 4.320 -0.001 0.000 0.202 438 K C 1.874 178.292 176.600 -0.304 0.000 1.047 438 K CA 1.154 56.943 56.287 -0.830 0.000 0.942 438 K CB -0.327 31.598 32.500 -0.959 0.000 0.739 438 K HN 0.244 nan 8.250 nan 0.000 0.457 439 K N 0.148 120.413 120.400 -0.226 0.000 2.211 439 K HA -0.105 4.215 4.320 -0.001 0.000 0.204 439 K C 1.847 178.284 176.600 -0.271 0.000 1.047 439 K CA 1.031 57.162 56.287 -0.259 0.000 0.935 439 K CB -0.216 32.081 32.500 -0.338 0.000 0.728 439 K HN 0.149 nan 8.250 nan 0.000 0.452 440 F N 1.187 121.135 119.950 -0.003 0.000 2.661 440 F HA -0.023 4.504 4.527 -0.001 0.000 0.298 440 F C 1.684 177.518 175.800 0.057 0.000 1.137 440 F CA 0.621 58.664 58.000 0.072 0.000 1.454 440 F CB 0.170 39.275 39.000 0.175 0.000 1.103 440 F HN -0.096 nan 8.300 nan 0.000 0.577 441 R N 0.398 120.974 120.500 0.127 0.000 2.427 441 R HA 0.189 4.528 4.340 -0.001 0.000 0.262 441 R C 0.179 176.486 176.300 0.013 0.000 0.943 441 R CA 0.024 56.172 56.100 0.079 0.000 1.081 441 R CB -0.559 29.764 30.300 0.038 0.000 1.166 441 R HN 0.333 nan 8.270 nan 0.000 0.534 442 E N 0.000 120.190 120.200 -0.016 0.000 2.725 442 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 442 E CA 0.000 56.378 56.400 -0.036 0.000 0.976 442 E CB 0.000 29.657 29.700 -0.072 0.000 0.812 442 E HN 0.000 nan 8.360 nan 0.000 0.440